Title t= 0.00000 step= 0 187924 1LEU N 1 7.027 5.559 13.079 0.9507 -0.5883 0.0121 1LEU HT1 2 7.027 5.653 13.123 -1.3690 -0.0540 -0.9719 1LEU HT2 3 7.123 5.539 13.044 1.4850 2.9047 -0.9047 1LEU HT3 4 6.996 5.489 13.149 -0.5360 -0.7286 -0.7421 1LEU CA 5 6.930 5.546 12.958 -0.1683 -0.5744 -0.0245 1LEU HA 6 6.908 5.442 12.941 -0.5740 -0.4144 -0.5062 1LEU CB 7 6.792 5.597 13.004 0.0291 -0.5126 0.5998 1LEU HB1 8 6.729 5.641 12.923 0.3853 3.0444 2.0710 1LEU HB2 9 6.786 5.679 13.079 -0.6127 1.4478 -1.4569 1LEU CG 10 6.701 5.475 13.050 0.6897 -0.3570 -0.1738 1LEU HG 11 6.765 5.409 13.112 0.5282 1.0353 1.5552 1LEU CD1 12 6.585 5.515 13.147 0.0992 -0.4990 0.3777 1LEU HD11 13 6.529 5.601 13.104 1.4340 0.9168 1.3572 1LEU HD12 14 6.519 5.425 13.153 -0.5369 -0.0847 -0.2303 1LEU HD13 15 6.629 5.547 13.244 1.3139 -0.5130 -0.1631 1LEU CD2 16 6.638 5.401 12.933 0.9010 -0.1080 0.1819 1LEU HD21 17 6.544 5.445 12.895 1.3696 -0.2148 -1.1605 1LEU HD22 18 6.705 5.399 12.844 0.4452 1.9469 -0.2511 1LEU HD23 19 6.625 5.294 12.961 1.1188 -0.0846 0.3737 1LEU C 20 6.985 5.624 12.837 -0.1581 1.4734 -0.6610 1LEU O 21 6.999 5.749 12.838 0.3173 -0.1336 -0.4297 2GLN N 22 7.018 5.551 12.727 -1.0218 -0.3761 0.2147 2GLN HN 23 7.006 5.452 12.716 0.2737 -0.5400 0.1536 2GLN CA 24 7.046 5.620 12.599 0.1392 0.2522 -0.2080 2GLN HA 25 7.085 5.720 12.610 -1.7346 0.9751 0.2497 2GLN CB 26 7.149 5.532 12.530 0.4135 -0.3040 0.3430 2GLN HB1 27 7.111 5.429 12.512 0.8238 -0.3152 -0.5507 2GLN HB2 28 7.159 5.570 12.426 0.5838 -5.7970 -1.9953 2GLN CG 29 7.281 5.525 12.598 -0.0838 -0.4596 -0.6245 2GLN HG1 30 7.316 5.630 12.607 0.1976 -0.6135 0.1772 2GLN HG2 31 7.281 5.499 12.706 3.0485 -0.0039 -0.4273 2GLN CD 32 7.384 5.434 12.530 -0.0642 -0.1976 0.7162 2GLN OE1 33 7.464 5.498 12.463 0.2202 -0.2282 0.2240 2GLN NE2 34 7.378 5.300 12.539 0.2733 0.0145 -0.4843 2GLN HE21 35 7.316 5.265 12.609 -0.0614 2.1289 0.3561 2GLN HE22 36 7.401 5.252 12.454 2.6576 -2.4767 1.4019 2GLN C 37 6.911 5.625 12.522 0.8092 0.2208 -0.5259 2GLN O 38 6.844 5.524 12.493 0.6078 0.3658 -0.1215 3CYS N 39 6.866 5.750 12.485 0.1803 0.3501 -0.4018 3CYS HN 40 6.916 5.832 12.513 1.2693 -0.5045 0.2121 3CYS CA 41 6.744 5.766 12.410 -0.0952 -0.3209 0.1736 3CYS HA 42 6.732 5.675 12.353 2.3210 -1.6691 1.6479 3CYS CB 43 6.624 5.772 12.508 -0.0759 -0.1357 -0.0165 3CYS HB1 44 6.649 5.831 12.600 0.0868 -3.2560 2.0828 3CYS HB2 45 6.538 5.818 12.455 -0.6322 0.1607 1.0947 3CYS SG 46 6.564 5.602 12.558 0.5408 -0.0283 0.2667 3CYS C 47 6.736 5.881 12.308 -0.1817 0.1194 0.1089 3CYS O 48 6.808 5.978 12.310 -0.2436 0.5883 0.1319 4TYR N 49 6.643 5.867 12.213 -0.6516 0.5552 -0.5438 4TYR HN 50 6.594 5.781 12.221 -1.4715 1.1526 1.5506 4TYR CA 51 6.613 5.962 12.113 -0.0889 0.0774 -0.2744 4TYR HA 52 6.706 5.986 12.064 -0.0058 4.2086 1.5053 4TYR CB 53 6.525 5.902 12.005 -0.3797 0.1147 -0.1553 4TYR HB1 54 6.426 5.861 12.036 0.6136 -3.3698 -1.1386 4TYR HB2 55 6.495 5.977 11.929 -2.6620 0.3330 0.8645 4TYR CG 56 6.591 5.791 11.935 -0.8042 -0.7402 -0.1625 4TYR CD1 57 6.554 5.658 11.956 -0.0426 0.3426 0.0134 4TYR HD1 58 6.481 5.629 12.030 1.7703 -0.8574 1.4146 4TYR CE1 59 6.625 5.563 11.888 -0.2446 -0.4756 0.2403 4TYR HE1 60 6.592 5.461 11.897 -1.9715 0.0307 0.0778 4TYR CZ 61 6.729 5.593 11.790 -0.8893 0.4981 -1.0486 4TYR OH 62 6.786 5.482 11.719 -0.2720 -0.0983 -0.4117 4TYR HH 63 6.722 5.411 11.726 -0.7657 0.3023 -0.8821 4TYR CD2 64 6.696 5.827 11.844 0.3899 0.3216 -0.4794 4TYR HD2 65 6.727 5.929 11.827 -0.7646 0.5525 -1.3575 4TYR CE2 66 6.773 5.724 11.781 0.4899 0.9316 -0.5580 4TYR HE2 67 6.856 5.753 11.720 1.2661 -0.2738 -0.1089 4TYR C 68 6.553 6.087 12.182 -0.3648 -0.5764 0.2459 4TYR O 69 6.461 6.078 12.262 -0.0441 -0.8504 -0.3103 5ASN N 70 6.612 6.207 12.157 0.0930 0.1686 -0.0013 5ASN HN 71 6.697 6.218 12.105 0.4695 0.7965 0.7313 5ASN CA 72 6.566 6.338 12.205 -0.1006 -0.4949 -0.5962 5ASN HA 73 6.466 6.313 12.236 0.4159 -1.0417 0.7073 5ASN CB 74 6.641 6.381 12.326 -0.5616 -0.4651 -0.3554 5ASN HB1 75 6.750 6.393 12.307 -0.8007 2.2005 -0.3830 5ASN HB2 76 6.603 6.479 12.363 1.0610 -0.3884 1.2707 5ASN CG 77 6.622 6.296 12.451 -0.0993 0.1341 0.2969 5ASN OD1 78 6.537 6.325 12.534 -0.2109 0.2518 0.2191 5ASN ND2 79 6.694 6.175 12.478 -0.2044 -0.4860 0.4182 5ASN HD21 80 6.771 6.146 12.421 1.1676 3.5661 -0.1641 5ASN HD22 81 6.669 6.132 12.565 -2.0635 3.4938 2.0971 5ASN C 82 6.590 6.433 12.089 0.3205 0.1080 -0.9621 5ASN O 83 6.699 6.430 12.031 0.3503 -0.4715 -0.4777 6CYS N 84 6.502 6.531 12.065 -0.1879 -0.3542 -0.5617 6CYS HN 85 6.413 6.536 12.110 -0.0432 -0.0283 -0.3040 6CYS CA 86 6.520 6.631 11.970 0.0783 0.0627 0.2215 6CYS HA 87 6.626 6.636 11.952 0.1495 -2.5181 -0.5128 6CYS CB 88 6.448 6.598 11.839 -1.0325 -0.2115 -0.4561 6CYS HB1 89 6.353 6.552 11.873 -1.6677 0.8740 -0.6980 6CYS HB2 90 6.433 6.692 11.782 -1.5648 1.0138 1.6362 6CYS SG 91 6.550 6.507 11.713 -0.2550 0.2061 -0.2950 6CYS C 92 6.477 6.760 12.030 -0.1946 -0.4292 0.0031 6CYS O 93 6.367 6.761 12.094 -0.0090 0.7328 0.0534 7PRO N 94 6.544 6.876 12.017 0.2098 -1.0905 -0.6313 7PRO CD 95 6.638 6.909 11.908 0.2844 -0.1995 -0.2059 7PRO HD1 96 6.732 6.850 11.912 0.0118 -0.8599 -2.2479 7PRO HD2 97 6.590 6.907 11.807 -1.5590 -1.4745 0.6400 7PRO CA 98 6.530 6.986 12.110 -0.1018 0.1190 -0.5886 7PRO HA 99 6.537 6.954 12.213 -0.1032 1.6294 -0.0918 7PRO CB 100 6.658 7.071 12.081 0.3088 0.6008 -0.3934 7PRO HB1 101 6.737 7.021 12.141 -1.7873 -1.2620 0.9849 7PRO HB2 102 6.645 7.175 12.119 -0.8956 -0.0066 0.9595 7PRO CG 103 6.672 7.055 11.932 -0.1810 -0.1751 -0.5469 7PRO HG1 104 6.777 7.068 11.895 -0.2254 0.4220 -0.4734 7PRO HG2 105 6.621 7.135 11.875 3.6339 2.4138 -0.7383 7PRO C 106 6.396 7.060 12.093 -0.7060 -0.3288 -0.9774 7PRO O 107 6.375 7.150 12.173 0.8053 0.1763 -0.4627 8ASN N 108 6.311 7.034 11.995 -0.5456 -0.0903 -0.7364 8ASN HN 109 6.336 6.955 11.940 0.6608 -0.3873 0.1970 8ASN CA 110 6.184 7.096 11.954 0.3655 0.5649 0.3314 8ASN HA 111 6.133 7.112 12.048 0.9319 2.1140 0.3990 8ASN CB 112 6.209 7.229 11.886 -0.2449 0.1036 -0.1783 8ASN HB1 113 6.114 7.282 11.862 -0.7838 -0.4156 0.7514 8ASN HB2 114 6.266 7.301 11.950 -1.1187 1.5805 -0.9951 8ASN CG 115 6.291 7.211 11.758 -0.0628 0.5387 -0.2306 8ASN OD1 116 6.417 7.188 11.762 0.9752 0.5043 -0.2242 8ASN ND2 117 6.230 7.222 11.639 0.0647 0.2503 -0.2649 8ASN HD21 118 6.139 7.263 11.632 -0.3406 0.1143 2.8368 8ASN HD22 119 6.283 7.194 11.558 -1.7750 0.0828 -1.4705 8ASN C 120 6.123 6.988 11.866 0.1702 1.1925 -0.8755 8ASN O 121 6.196 6.910 11.807 -0.2827 0.0412 -0.3951 9PRO N 122 5.988 6.966 11.850 0.3360 -0.5826 -0.2395 9PRO CD 123 5.890 7.053 11.909 0.0759 0.1814 0.0335 9PRO HD1 124 5.882 7.051 12.020 0.0485 -0.7008 0.0236 9PRO HD2 125 5.923 7.154 11.874 1.3337 -0.2714 -0.1547 9PRO CA 126 5.930 6.850 11.787 -0.4408 -0.5986 0.0489 9PRO HA 127 5.967 6.759 11.833 1.3383 1.5009 3.1453 9PRO CB 128 5.783 6.871 11.803 0.2078 -0.0864 -0.3320 9PRO HB1 129 5.741 6.811 11.887 -1.0227 0.1985 -0.7287 9PRO HB2 130 5.734 6.838 11.709 -1.8104 -0.3092 0.7384 9PRO CG 131 5.775 7.019 11.832 0.2560 -0.9314 0.4217 9PRO HG1 132 5.674 7.042 11.873 0.4606 0.7900 0.0467 9PRO HG2 133 5.775 7.067 11.732 2.7850 -1.0882 0.3009 9PRO C 134 5.969 6.826 11.636 0.2657 -0.3524 0.1375 9PRO O 135 5.951 6.914 11.554 0.3636 0.2384 0.7526 10THR N 136 6.014 6.705 11.602 -0.0143 0.3597 -0.5410 10THR HN 137 6.052 6.648 11.674 -2.4577 -0.0057 0.5420 10THR CA 138 6.032 6.663 11.463 0.1737 -0.6511 -0.3069 10THR HA 139 5.949 6.693 11.400 1.3812 0.5758 -1.3845 10THR CB 140 6.152 6.721 11.384 -0.8016 0.3940 -0.1552 10THR HB 141 6.152 6.832 11.385 0.0569 0.4534 -2.3941 10THR OG1 142 6.146 6.681 11.246 -0.0430 -0.3535 -0.7601 10THR HG1 143 6.207 6.748 11.215 0.3540 0.0055 0.7438 10THR CG2 144 6.281 6.662 11.446 -0.3278 0.1280 -0.0950 10THR HG21 145 6.283 6.655 11.557 0.6880 -0.7811 -0.1598 10THR HG22 146 6.300 6.556 11.420 0.3351 0.3312 -0.4588 10THR HG23 147 6.370 6.717 11.410 0.6760 -2.6308 -2.1918 10THR C 148 6.029 6.515 11.459 0.3698 0.1942 0.1945 10THR O 149 6.073 6.448 11.549 -0.1478 0.0333 -0.3039 11ALA N 150 5.968 6.452 11.354 0.0960 0.2035 0.1764 11ALA HN 151 5.937 6.505 11.275 0.2591 0.1713 0.0897 11ALA CA 152 5.943 6.306 11.347 -0.7327 0.0991 -0.2149 11ALA HA 153 5.923 6.267 11.446 0.1520 1.3002 0.4625 11ALA CB 154 5.818 6.303 11.254 -0.2975 -0.1468 1.2882 11ALA HB1 155 5.782 6.200 11.234 1.3469 -0.6270 0.6038 11ALA HB2 156 5.731 6.346 11.307 -1.5971 -3.1001 1.7161 11ALA HB3 157 5.824 6.363 11.160 -0.9630 -0.9830 0.6914 11ALA C 158 6.058 6.239 11.274 0.2568 -0.4413 -0.2641 11ALA O 159 6.055 6.114 11.251 0.0253 0.0043 0.3233 12ASP N 160 6.159 6.316 11.248 0.1395 -0.4713 0.3671 12ASP HN 161 6.143 6.412 11.266 -2.2840 -1.1180 2.2564 12ASP CA 162 6.278 6.262 11.183 0.0577 0.1175 -1.3475 12ASP HA 163 6.261 6.170 11.129 -2.4121 -0.2427 -0.1110 12ASP CB 164 6.333 6.378 11.096 0.4812 -0.4942 0.0050 12ASP HB1 165 6.347 6.474 11.151 0.9492 -1.0771 0.9202 12ASP HB2 166 6.433 6.351 11.055 1.0511 1.7494 -0.2496 12ASP CG 167 6.256 6.412 10.974 -0.3709 -0.4583 0.1849 12ASP OD1 168 6.143 6.364 10.947 -0.2646 -0.3274 -0.0554 12ASP OD2 169 6.308 6.504 10.901 -0.4560 0.0341 -0.0657 12ASP C 170 6.386 6.237 11.288 -1.0343 0.4871 0.1667 12ASP O 171 6.506 6.233 11.258 -0.0963 0.1157 -0.0923 13CYS N 172 6.360 6.220 11.416 0.0253 0.1233 -0.7464 13CYS HN 173 6.265 6.203 11.439 -0.3954 1.5782 -1.2672 13CYS CA 174 6.468 6.233 11.514 -0.9570 -0.0983 -0.0258 13CYS HA 175 6.520 6.323 11.485 -0.0909 -0.6884 -0.3252 13CYS CB 176 6.416 6.245 11.658 0.2558 0.6071 0.4379 13CYS HB1 177 6.333 6.318 11.650 -1.3155 -1.0042 1.2125 13CYS HB2 178 6.377 6.149 11.700 2.8124 -0.8309 -0.2483 13CYS SG 179 6.538 6.314 11.777 0.1242 -0.0418 0.3866 13CYS C 180 6.571 6.122 11.517 -0.3386 -0.3593 -0.1963 13CYS O 181 6.538 6.009 11.538 -0.1382 -0.0657 -0.2962 14LYS N 182 6.698 6.164 11.493 0.6699 0.0426 0.2979 14LYS HN 183 6.718 6.260 11.475 -1.3997 0.5769 0.5463 14LYS CA 184 6.814 6.077 11.475 0.1390 -0.1199 -0.3495 14LYS HA 185 6.792 5.972 11.457 -0.9672 0.3355 -1.8409 14LYS CB 186 6.902 6.126 11.359 0.1734 0.0622 -0.8565 14LYS HB1 187 6.933 6.232 11.371 1.6100 -0.5243 0.8845 14LYS HB2 188 6.994 6.066 11.348 -1.5290 -2.3810 -3.2271 14LYS CG 189 6.820 6.118 11.230 0.1144 -0.2776 -0.1079 14LYS HG1 190 6.735 6.190 11.236 -0.3784 -0.9652 2.4627 14LYS HG2 191 6.776 6.017 11.220 -0.2551 -0.2328 0.9269 14LYS CD 192 6.906 6.149 11.111 0.2626 0.5226 -0.2666 14LYS HD1 193 7.000 6.091 11.122 0.8140 1.2536 -1.0433 14LYS HD2 194 6.944 6.252 11.125 3.0476 -0.3634 -0.6772 14LYS CE 195 6.838 6.123 10.971 -0.3664 0.2436 0.5511 14LYS HE1 196 6.760 6.197 10.947 0.8469 0.9747 -1.3974 14LYS HE2 197 6.776 6.031 10.975 -0.2934 0.1287 -0.6360 14LYS NZ 198 6.935 6.100 10.864 0.0318 0.2569 0.4073 14LYS HZ1 199 6.985 6.190 10.847 -2.2220 1.1521 -2.3117 14LYS HZ2 200 6.998 6.019 10.880 0.9812 0.5467 -1.5629 14LYS HZ3 201 6.885 6.091 10.774 0.9912 0.1960 -0.1346 14LYS C 202 6.901 6.099 11.601 -0.0502 -0.4538 -0.0117 14LYS O 203 6.994 6.023 11.633 -0.0822 -0.2327 0.2777 15THR N 204 6.873 6.208 11.677 -0.2451 0.5456 -0.2001 15THR HN 205 6.792 6.257 11.647 -1.0637 -0.6119 0.0563 15THR CA 206 6.956 6.249 11.784 -0.6902 -0.8434 0.1021 15THR HA 207 7.056 6.245 11.742 -0.3876 2.2138 0.3407 15THR CB 208 6.934 6.398 11.816 0.1778 0.0248 -0.2790 15THR HB 209 6.827 6.421 11.835 0.5795 0.2682 2.0633 15THR OG1 210 6.975 6.476 11.706 0.0366 -0.6921 0.1054 15THR HG1 211 7.063 6.443 11.685 0.8093 -1.2122 3.5287 15THR CG2 212 7.013 6.442 11.935 0.2264 0.5201 -0.1610 15THR HG21 213 7.121 6.419 11.921 0.0334 -1.3649 1.1964 15THR HG22 214 7.013 6.551 11.959 0.9280 0.1415 1.6586 15THR HG23 215 6.995 6.385 12.028 1.7562 1.1626 0.5694 15THR C 216 6.957 6.158 11.903 -0.0581 0.4908 -0.3136 15THR O 217 6.859 6.146 11.972 0.5357 -0.0028 -0.3183 16ALA N 218 7.073 6.092 11.920 -0.2679 0.5354 0.1707 16ALA HN 219 7.148 6.095 11.854 -1.5865 1.0080 -1.3692 16ALA CA 220 7.096 5.989 12.023 -0.7382 0.2663 -0.6238 16ALA HA 221 6.998 5.961 12.059 -0.6987 0.1644 -0.5956 16ALA CB 222 7.170 5.868 11.970 0.6795 0.1747 0.2946 16ALA HB1 223 7.176 5.772 12.025 2.0024 -0.9063 -1.6048 16ALA HB2 224 7.129 5.831 11.873 -0.0713 -0.5513 0.8793 16ALA HB3 225 7.275 5.903 11.957 0.5891 1.7117 3.0572 16ALA C 226 7.178 6.049 12.139 0.4031 -0.0398 -0.3619 16ALA O 227 7.274 6.129 12.115 0.7099 0.1096 -0.1486 17VAL N 228 7.129 6.027 12.263 0.4821 -0.3062 0.2490 17VAL HN 229 7.035 5.995 12.274 0.4749 0.0575 1.4097 17VAL CA 230 7.188 6.102 12.371 -0.4970 0.4221 0.1959 17VAL HA 231 7.295 6.103 12.360 -0.6115 -0.3938 -1.2201 17VAL CB 232 7.140 6.246 12.376 -0.1396 0.3565 -0.4819 17VAL HB 233 7.126 6.281 12.271 -1.8644 2.7504 0.4648 17VAL CG1 234 7.015 6.266 12.459 0.3387 0.4440 0.4156 17VAL HG11 235 6.968 6.361 12.424 -2.9600 -0.0922 2.9455 17VAL HG12 236 6.943 6.186 12.433 -0.6695 2.1466 -2.5371 17VAL HG13 237 7.029 6.278 12.568 -1.5878 1.4573 0.5864 17VAL CG2 238 7.250 6.349 12.434 -0.2888 0.0398 1.0032 17VAL HG21 239 7.207 6.450 12.422 -0.2642 0.0159 0.6883 17VAL HG22 240 7.279 6.331 12.539 -1.0770 0.2445 1.2612 17VAL HG23 241 7.339 6.350 12.368 0.6432 0.9499 2.2361 17VAL C 242 7.162 6.032 12.498 -0.0362 0.2949 -1.0113 17VAL O 243 7.065 5.956 12.509 -0.5918 0.1806 0.7814 18ASN N 244 7.242 6.057 12.609 0.1785 -0.2896 0.4685 18ASN HN 245 7.322 6.116 12.609 0.6409 -0.8835 1.6200 18ASN CA 246 7.195 6.011 12.741 0.6512 0.1118 -1.3720 18ASN HA 247 7.151 5.913 12.731 1.6104 -1.0525 3.2513 18ASN CB 248 7.312 5.990 12.845 0.3100 -0.2942 -0.3670 18ASN HB1 249 7.369 6.085 12.841 -0.4163 0.1770 0.1122 18ASN HB2 250 7.272 5.969 12.946 -0.8156 0.3436 -0.6512 18ASN CG 251 7.410 5.876 12.813 0.5760 -0.2823 0.6314 18ASN OD1 252 7.384 5.768 12.864 -0.1063 -0.1218 -0.1873 18ASN ND2 253 7.519 5.903 12.735 0.3656 0.0869 0.1921 18ASN HD22 254 7.523 5.986 12.679 3.2839 0.2262 0.4652 18ASN C 255 7.096 6.113 12.804 0.2392 1.2006 -0.2684 18ASN O 256 7.112 6.233 12.789 -0.2684 0.1143 -0.8242 19CYS N 257 7.000 6.058 12.885 0.1184 0.1881 -0.2605 19CYS HN 258 7.001 5.959 12.896 -1.3602 0.1706 0.0020 19CYS CA 259 6.900 6.115 12.971 0.2777 -0.2200 -1.1374 19CYS HA 260 6.863 6.203 12.920 2.7656 1.9750 0.5507 19CYS CB 261 6.785 6.022 13.012 -0.7815 0.0481 0.0890 19CYS HB1 262 6.838 5.951 13.079 2.0939 1.6767 -0.2701 19CYS HB2 263 6.709 6.072 13.074 -0.4442 1.8233 -0.8709 19CYS SG 264 6.704 5.929 12.881 -0.1918 0.5701 0.5061 19CYS C 265 6.966 6.173 13.097 0.0755 -0.9693 -0.0590 19CYS O 266 7.034 6.104 13.170 -0.1895 -0.1491 -0.2625 20SER N 267 6.948 6.301 13.119 0.1425 -0.1933 -0.8027 20SER HN 268 6.914 6.359 13.045 -0.7134 0.4627 0.0747 20SER CA 269 6.960 6.368 13.248 0.3600 -0.5878 -0.3980 20SER HA 270 7.063 6.395 13.266 -0.3995 1.8464 0.7909 20SER CB 271 6.886 6.504 13.241 -0.2147 -0.0412 0.3821 20SER HB1 272 6.891 6.548 13.139 1.5437 -1.6170 -0.2762 20SER HB2 273 6.781 6.468 13.252 -0.9960 1.0254 -2.5670 20SER OG 274 6.927 6.598 13.347 0.2222 0.2921 0.0881 20SER HG1 275 7.012 6.635 13.323 0.1942 0.0919 -0.3142 20SER C 276 6.905 6.289 13.376 -0.4498 0.1089 -0.1175 20SER O 277 6.824 6.198 13.372 -0.3411 0.3873 -0.1177 21SER N 278 6.959 6.320 13.497 0.3042 -0.1454 -0.0198 21SER HN 279 7.024 6.394 13.483 -1.0074 1.4788 1.9333 21SER CA 280 6.923 6.275 0.041 -0.0810 -0.0722 -0.5896 21SER HA 281 6.974 6.181 0.053 2.3502 1.3454 1.1805 21SER CB 282 6.988 6.363 0.155 0.1696 0.9703 0.2676 21SER HB1 283 7.091 6.392 0.124 -0.4511 2.0754 -0.8777 21SER HB2 284 6.932 6.455 0.182 -2.1961 -0.6726 1.3325 21SER OG 285 7.013 6.275 0.263 -0.5224 0.5564 0.5160 21SER HG1 286 7.055 6.197 0.226 1.2486 1.4608 0.5113 21SER C 287 6.773 6.260 0.070 -0.4073 -0.5866 0.0477 21SER O 288 6.701 6.353 0.033 0.1502 0.8446 -0.1601 22ASP N 289 6.726 6.146 0.114 0.5474 -0.0016 -0.0219 22ASP HN 290 6.798 6.078 0.118 -1.0540 -2.0257 -2.4562 22ASP CA 291 6.597 6.110 0.171 -0.6239 0.0462 0.3371 22ASP HA 292 6.619 6.017 0.221 2.1963 -0.2810 -1.2395 22ASP CB 293 6.531 6.228 0.255 -0.4354 0.2022 0.3783 22ASP HB1 294 6.506 6.312 0.188 0.4635 -0.6095 -1.0251 22ASP HB2 295 6.446 6.188 0.314 -2.2607 1.3194 -1.3695 22ASP CG 296 6.630 6.275 0.365 0.8696 0.5811 -0.8755 22ASP OD1 297 6.625 6.391 0.405 0.0086 -0.1232 -0.4539 22ASP OD2 298 6.705 6.197 0.414 0.0869 0.4916 -0.7877 22ASP C 299 6.502 6.063 0.056 0.2194 -0.3503 0.3882 22ASP O 300 6.386 6.035 0.082 0.2596 -0.1396 -0.3139 23PHE N 301 6.555 6.047 13.526 -0.2321 0.0182 -0.3283 23PHE HN 302 6.650 6.071 13.508 -0.1597 0.2845 0.3424 23PHE CA 303 6.469 6.012 13.419 0.2672 0.4167 0.9047 23PHE HA 304 6.367 6.014 13.456 0.4515 -1.9424 1.6897 23PHE CB 305 6.487 6.094 13.286 0.2709 -0.2015 -0.3276 23PHE HB1 306 6.585 6.070 13.240 -0.3861 -1.8113 -0.9578 23PHE HB2 307 6.423 6.067 13.199 -1.2352 3.4294 -0.5095 23PHE CG 308 6.469 6.243 13.297 0.7976 -0.1118 -0.4188 23PHE CD1 309 6.390 6.296 13.404 0.2594 0.4954 -0.1501 23PHE HD1 310 6.354 6.228 13.479 0.1135 -1.1519 -1.6460 23PHE CE1 311 6.382 6.436 13.421 -0.1761 0.4213 0.8344 23PHE HE1 312 6.346 6.472 13.516 -0.1931 -1.3300 1.5278 23PHE CZ 313 6.429 6.526 13.319 -0.3031 -0.0738 -0.0176 23PHE HZ 314 6.413 6.633 13.319 -0.5382 -0.0967 -1.5408 23PHE CD2 315 6.528 6.330 13.205 -0.3359 0.1179 0.7555 23PHE HD2 316 6.595 6.296 13.126 -0.5119 1.6684 -0.0928 23PHE CE2 317 6.502 6.470 13.209 0.0625 -0.2152 -0.2771 23PHE HE2 318 6.530 6.530 13.123 -2.3634 0.2982 -0.7787 23PHE C 319 6.486 5.866 13.385 -0.1269 0.2899 0.2809 23PHE O 320 6.593 5.829 13.336 0.3067 0.2535 0.3685 24ASP N 321 6.384 5.786 13.427 0.2348 -0.1263 0.4674 24ASP HN 322 6.303 5.834 13.460 -0.7369 -1.3487 -0.0652 24ASP CA 323 6.390 5.641 13.438 0.6361 0.3885 0.1018 24ASP HA 324 6.489 5.598 13.431 -0.3536 -2.5522 2.0080 24ASP CB 325 6.355 5.604 -0.001 0.5861 0.1303 0.1017 24ASP HB1 326 6.372 5.494 0.007 -0.6833 -0.2093 -1.3343 24ASP HB2 327 6.417 5.670 0.063 -3.5791 2.6193 2.0404 24ASP CG 328 6.218 5.645 0.049 -0.1861 -0.0608 -0.3119 24ASP OD1 329 6.145 5.728 13.574 0.1454 0.5595 -0.3142 24ASP OD2 330 6.167 5.602 0.156 -0.6102 0.1405 0.2657 24ASP C 331 6.315 5.571 13.330 0.4440 0.6441 0.1354 24ASP O 332 6.336 5.452 13.319 -0.0272 0.7136 0.0515 25ALA N 333 6.249 5.642 13.241 0.4497 0.2031 0.0053 25ALA HN 334 6.237 5.737 13.266 1.0739 -0.2848 2.3333 25ALA CA 335 6.193 5.575 13.127 0.2079 0.0147 -0.4108 25ALA HA 336 6.252 5.493 13.088 -0.0950 -0.1928 -0.4353 25ALA CB 337 6.048 5.526 13.147 0.0734 0.3668 0.3110 25ALA HB1 338 6.028 5.455 13.064 -1.1728 1.5702 -0.4482 25ALA HB2 339 6.025 5.480 13.246 0.0615 -0.9415 -0.2830 25ALA HB3 340 5.968 5.602 13.151 -0.1434 0.0974 3.0349 25ALA C 341 6.195 5.670 13.007 -0.3088 0.5407 -0.1010 25ALA O 342 6.231 5.787 13.024 -0.6691 0.1527 0.5667 26CYS N 343 6.175 5.623 12.879 0.6114 -0.3528 -0.1039 26CYS HN 344 6.155 5.527 12.860 -1.9834 -0.4345 2.3539 26CYS CA 345 6.175 5.697 12.763 0.2995 -0.0024 0.4349 26CYS HA 346 6.200 5.801 12.778 -1.1066 0.5898 -0.9858 26CYS CB 347 6.275 5.643 12.660 -0.0398 -0.1259 -0.5195 26CYS HB1 348 6.253 5.544 12.613 -0.2709 1.0778 -3.1410 26CYS HB2 349 6.279 5.711 12.572 0.5546 0.4675 -0.0419 26CYS SG 350 6.452 5.620 12.728 -0.0010 0.1063 0.0918 26CYS C 351 6.040 5.696 12.692 -0.0638 -0.6990 0.5831 26CYS O 352 5.976 5.594 12.678 0.1982 -0.5631 0.3859 27LEU N 353 6.000 5.814 12.637 -0.3004 -0.7667 -0.1355 27LEU HN 354 6.070 5.885 12.646 0.1713 -1.3490 0.9585 27LEU CA 355 5.867 5.848 12.595 0.7118 -0.1456 -0.5127 27LEU HA 356 5.801 5.763 12.602 1.2349 -0.4757 0.5364 27LEU CB 357 5.813 5.962 12.679 0.5002 0.3381 0.6409 27LEU HB1 358 5.878 6.052 12.668 -2.0948 2.4181 1.1184 27LEU HB2 359 5.801 5.925 12.783 -0.1633 -0.0294 0.4409 27LEU CG 360 5.661 5.996 12.637 0.5694 -0.2937 -0.2246 27LEU HG 361 5.650 5.978 12.527 -0.8678 1.3692 -0.3968 27LEU CD1 362 5.563 5.904 12.712 0.3021 0.4670 -0.1378 27LEU HD11 363 5.579 5.796 12.691 -1.8507 -0.1534 1.0436 27LEU HD12 364 5.561 5.918 12.822 -2.4313 0.5059 -0.1028 27LEU HD13 365 5.463 5.943 12.681 0.5420 2.5865 1.5062 27LEU CD2 366 5.632 6.141 12.661 0.4951 0.1907 -0.2426 27LEU HD21 367 5.612 6.153 12.770 -0.1389 -1.2886 -0.1818 27LEU HD22 368 5.711 6.213 12.629 0.6519 0.4400 0.6514 27LEU HD23 369 5.538 6.170 12.610 -0.1387 -3.7008 -1.5749 27LEU C 370 5.875 5.891 12.448 -0.0431 0.1108 0.1431 27LEU O 371 5.957 5.972 12.406 -0.2820 0.7612 0.7836 28ILE N 372 5.792 5.822 12.362 -0.2308 -0.2158 0.1072 28ILE HN 373 5.738 5.748 12.402 0.4032 0.0767 1.5682 28ILE CA 374 5.765 5.856 12.229 -0.3640 -0.0035 0.2186 28ILE HA 375 5.819 5.948 12.212 0.3015 -0.1218 1.5380 28ILE CB 376 5.800 5.745 12.132 0.2097 0.1283 -0.4667 28ILE HB 377 5.910 5.743 12.145 -0.0015 0.3905 1.7315 28ILE CG2 378 5.749 5.611 12.183 0.1055 -0.4808 -0.2843 28ILE HG21 379 5.768 5.535 12.105 2.4685 -0.3379 0.0692 28ILE HG22 380 5.798 5.576 12.276 -0.9259 -0.3247 0.3310 28ILE HG23 381 5.641 5.610 12.208 0.0919 -0.4183 -0.3401 28ILE CG1 382 5.754 5.771 11.984 0.4134 -0.0254 -1.0446 28ILE HG11 383 5.645 5.781 11.967 0.6610 0.3829 -2.4934 28ILE HG12 384 5.789 5.679 11.933 -1.3528 -1.4568 0.1698 28ILE CD 385 5.826 5.894 11.935 0.9777 1.0886 -0.3610 28ILE HD1 386 5.775 5.992 11.948 -0.2365 0.6325 -1.4024 28ILE HD2 387 5.931 5.889 11.969 0.8810 -2.7858 -0.1552 28ILE HD3 388 5.851 5.875 11.829 -0.8237 0.4762 -0.7121 28ILE C 389 5.621 5.894 12.235 -0.7356 -0.7200 -0.4766 28ILE O 390 5.538 5.828 12.293 0.2543 -0.5645 -0.4568 29THR N 391 5.591 6.012 12.184 -0.0973 0.3307 0.1022 29THR HN 392 5.669 6.070 12.162 -0.9271 1.6954 0.6844 29THR CA 393 5.454 6.066 12.184 -1.9531 -0.5179 -0.2177 29THR HA 394 5.384 5.986 12.205 0.2978 -2.2497 1.1458 29THR CB 395 5.440 6.174 12.288 -0.3882 -0.6748 0.6601 29THR HB 396 5.513 6.258 12.280 -3.1148 1.8244 0.3046 29THR OG1 397 5.447 6.109 12.411 -0.2385 0.2008 -0.2463 29THR HG1 398 5.444 6.016 12.388 -0.1747 -0.1590 1.1127 29THR CG2 399 5.303 6.246 12.283 0.1707 -0.3168 -0.1268 29THR HG21 400 5.225 6.168 12.276 0.3022 -0.5628 1.0656 29THR HG22 401 5.278 6.304 12.374 -0.7393 0.5098 -0.8849 29THR HG23 402 5.302 6.312 12.193 -0.7302 -2.0900 -1.4823 29THR C 403 5.421 6.117 12.049 -0.3506 -0.4473 -0.8817 29THR O 404 5.501 6.192 11.996 0.2844 -0.1882 -0.2497 30LYS N 405 5.307 6.078 11.997 -0.2563 0.4815 0.0578 30LYS HN 406 5.256 6.012 12.051 1.4291 0.1321 1.3056 30LYS CA 407 5.249 6.125 11.878 1.1231 -0.0255 0.1007 30LYS HA 408 5.315 6.190 11.823 -1.5257 1.6308 -1.3342 30LYS CB 409 5.208 6.013 11.787 0.1416 -0.1836 0.1328 30LYS HB1 410 5.301 5.968 11.747 -0.4950 0.0358 -1.6630 30LYS HB2 411 5.148 5.934 11.838 -0.6658 -0.8960 -1.8313 30LYS CG 412 5.138 6.053 11.657 0.6370 -0.0522 0.7520 30LYS HG1 413 5.192 6.123 11.590 0.9476 -0.7229 0.2858 30LYS HG2 414 5.045 6.111 11.678 -1.2653 -2.0930 -1.3791 30LYS CD 415 5.101 5.937 11.566 -0.0197 0.4630 -0.4509 30LYS HD1 416 5.032 5.976 11.488 -2.3265 -0.8478 0.8191 30LYS HD2 417 5.037 5.877 11.635 0.6634 0.9578 0.6487 30LYS CE 418 5.208 5.846 11.510 0.1735 0.1780 -0.1695 30LYS HE1 419 5.242 5.770 11.584 1.9830 -0.1485 -1.2600 30LYS HE2 420 5.286 5.911 11.465 -0.9958 1.5991 -0.1979 30LYS NZ 421 5.157 5.762 11.401 0.3388 0.2385 -0.1606 30LYS HZ1 422 5.099 5.686 11.442 1.3745 -0.3919 0.1812 30LYS HZ2 423 5.108 5.823 11.332 0.6242 0.5251 -0.1126 30LYS HZ3 424 5.231 5.707 11.353 -1.4282 0.0287 -2.8608 30LYS C 425 5.126 6.211 11.918 0.3120 -0.2484 -0.0675 30LYS O 426 5.029 6.169 11.978 -0.1804 0.2530 0.0500 31ALA N 427 5.133 6.339 11.891 -0.7206 -0.8363 -0.6403 31ALA HN 428 5.213 6.377 11.845 0.0774 -0.0511 1.2738 31ALA CA 429 5.038 6.441 11.921 0.5556 -0.1429 0.1555 31ALA HA 430 4.964 6.404 11.991 -0.2970 0.1318 -0.5864 31ALA CB 431 5.104 6.557 11.997 -0.8037 0.0442 1.2547 31ALA HB1 432 5.170 6.605 11.922 -3.1218 0.3233 -0.7603 31ALA HB2 433 5.021 6.630 12.012 -0.9289 1.0570 -2.9538 31ALA HB3 434 5.157 6.521 12.087 0.7934 1.0650 0.7637 31ALA C 435 4.968 6.488 11.794 0.1677 -0.0653 0.5397 31ALA O 436 4.896 6.588 11.798 0.1313 0.0177 0.4749 32GLY N 437 4.990 6.405 11.686 -0.3270 0.1461 -0.4477 32GLY HN 438 5.056 6.331 11.684 -0.9083 -0.3844 -0.1230 32GLY CA 439 4.943 6.447 11.554 -0.3396 0.5740 -0.2126 32GLY HA1 440 4.912 6.550 11.561 -0.2962 0.6978 -1.5096 32GLY HA2 441 4.866 6.378 11.523 0.2513 -0.5008 0.6173 32GLY C 442 5.064 6.443 11.463 0.1911 0.6398 -0.2569 32GLY O 443 5.135 6.346 11.467 0.1811 -0.2961 -0.3827 33LEU N 444 5.087 6.551 11.383 -0.1193 -0.5595 -0.8004 33LEU HN 445 5.026 6.630 11.377 0.6647 0.0863 -0.4871 33LEU CA 446 5.212 6.576 11.319 0.3214 -0.3697 0.5432 33LEU HA 447 5.219 6.494 11.249 -0.9755 0.0537 -0.1085 33LEU CB 448 5.211 6.709 11.230 -0.1629 0.0856 0.5879 33LEU HB1 449 5.317 6.716 11.197 -0.3296 0.7581 0.1694 33LEU HB2 450 5.194 6.797 11.295 1.9231 -0.5335 2.0754 33LEU CG 451 5.118 6.710 11.107 -0.0707 0.7834 -0.3621 33LEU HG 452 5.015 6.682 11.135 0.0910 -1.2033 -1.5577 33LEU CD1 453 5.120 6.846 11.046 0.0364 -0.3677 -0.8985 33LEU HD11 454 5.064 6.842 10.950 0.6816 -1.4989 -1.2443 33LEU HD12 455 5.057 6.898 11.122 -0.1881 -1.4270 -0.3414 33LEU HD13 456 5.218 6.899 11.040 -0.8068 1.7326 1.6354 33LEU CD2 457 5.170 6.608 11.000 -0.2224 -0.4244 -0.2625 33LEU HD21 458 5.270 6.638 10.961 -0.7681 2.8126 0.5339 33LEU HD22 459 5.176 6.500 11.028 0.1822 -0.7012 -1.3688 33LEU HD23 460 5.099 6.605 10.914 -1.7041 1.0988 0.8544 33LEU C 461 5.327 6.583 11.419 0.4514 0.0167 0.4932 33LEU O 462 5.442 6.542 11.384 0.1643 0.4210 -0.1961 34GLN N 463 5.310 6.647 11.535 -0.4795 0.1160 0.1687 34GLN HN 464 5.226 6.698 11.553 0.2595 0.9007 1.5965 34GLN CA 465 5.414 6.673 11.636 -0.0523 0.1578 0.0822 34GLN HA 466 5.498 6.715 11.583 -0.6526 0.2974 -0.7925 34GLN CB 467 5.375 6.768 11.742 -0.8799 -0.0217 -0.0852 34GLN HB1 468 5.271 6.736 11.760 -0.9954 -0.1294 -0.8822 34GLN HB2 469 5.413 6.748 11.844 -2.9417 0.5440 0.8238 34GLN CG 470 5.373 6.920 11.704 0.0297 1.0585 -1.0598 34GLN HG1 471 5.274 6.964 11.729 -0.5163 -1.0492 0.7724 34GLN HG2 472 5.436 6.982 11.771 -0.3050 -0.9731 1.3143 34GLN CD 473 5.435 6.958 11.571 -0.6343 0.6862 -0.3910 34GLN OE1 474 5.552 6.993 11.554 0.3119 -1.2175 0.3085 34GLN NE2 475 5.348 6.960 11.466 -0.0620 0.6358 -0.8881 34GLN HE21 476 5.265 6.905 11.466 -0.3209 0.8791 1.8195 34GLN HE22 477 5.381 7.016 11.390 0.0393 1.6365 -0.1368 34GLN C 478 5.438 6.536 11.704 0.1925 -0.7263 0.5815 34GLN O 479 5.350 6.477 11.766 0.7858 -0.1758 -0.0399 35VAL N 480 5.563 6.498 11.689 -0.5959 0.4245 0.3206 35VAL HN 481 5.634 6.559 11.652 -0.5431 -0.4175 -1.0230 35VAL CA 482 5.620 6.371 11.744 0.0795 -0.6582 -0.2328 35VAL HA 483 5.540 6.323 11.797 -1.7109 0.9413 -1.3538 35VAL CB 484 5.686 6.268 11.651 -0.1595 0.3301 -0.5759 35VAL HB 485 5.775 6.319 11.608 0.7874 -0.5636 0.2477 35VAL CG1 486 5.733 6.134 11.723 0.0162 -0.3458 0.2948 35VAL HG11 487 5.813 6.156 11.798 1.5469 -1.1870 -1.0245 35VAL HG12 488 5.647 6.084 11.772 1.0028 -1.2932 1.1153 35VAL HG13 489 5.781 6.069 11.647 1.5752 -0.6726 1.5071 35VAL CG2 490 5.582 6.226 11.543 0.1676 0.5432 -0.4384 35VAL HG21 491 5.624 6.158 11.466 0.8572 0.1521 0.2624 35VAL HG22 492 5.498 6.170 11.588 -0.0961 3.4416 3.1259 35VAL HG23 493 5.535 6.309 11.486 -1.3915 -0.8405 -1.2354 35VAL C 494 5.721 6.416 11.838 0.8448 0.4711 -0.8665 35VAL O 495 5.809 6.494 11.806 0.3835 0.3428 -0.6828 36TYR N 496 5.713 6.369 11.965 0.4552 0.3720 -0.7059 36TYR HN 497 5.637 6.310 11.990 -1.2023 2.2500 -1.1156 36TYR CA 498 5.812 6.405 12.068 -0.2697 0.0359 0.0105 36TYR HA 499 5.876 6.479 12.022 -2.0870 1.3345 -0.5437 36TYR CB 500 5.750 6.469 12.197 -0.2427 -0.2661 -0.2609 36TYR HB1 501 5.687 6.391 12.247 -0.7906 2.2545 3.3714 36TYR HB2 502 5.828 6.505 12.268 0.1227 -0.3070 -0.6364 36TYR CG 503 5.666 6.587 12.163 0.7653 0.2451 -0.6190 36TYR CD1 504 5.524 6.583 12.164 -0.5913 0.0717 0.6012 36TYR HD1 505 5.482 6.485 12.183 -0.3444 -0.1756 -0.1159 36TYR CE1 506 5.439 6.691 12.135 0.0430 0.1098 0.9844 36TYR HE1 507 5.333 6.672 12.130 -0.0321 -0.1692 2.9052 36TYR CZ 508 5.509 6.814 12.115 0.5830 -0.3022 -0.6227 36TYR OH 509 5.447 6.942 12.097 0.2229 -0.0319 -0.4091 36TYR HH 510 5.352 6.929 12.105 -0.4245 2.1447 -3.0461 36TYR CD2 511 5.731 6.706 12.147 0.9673 0.6820 -0.9079 36TYR HD2 512 5.838 6.711 12.159 1.2819 -0.0065 -3.0393 36TYR CE2 513 5.657 6.824 12.123 0.1366 0.5262 -0.4584 36TYR HE2 514 5.701 6.922 12.116 0.1235 0.6201 0.5782 36TYR C 515 5.889 6.282 12.112 -0.4486 -0.0399 -0.2135 36TYR O 516 5.837 6.182 12.158 -0.2366 0.4539 -0.1052 37ASN N 517 6.021 6.285 12.090 0.3969 -0.6329 -1.3575 37ASN HN 518 6.059 6.371 12.055 -2.1649 0.5143 -1.5875 37ASN CA 519 6.106 6.186 12.150 0.1277 0.3513 0.6191 37ASN HA 520 6.040 6.105 12.179 0.2896 -0.6105 -1.4952 37ASN CB 521 6.224 6.126 12.061 -0.2506 0.7410 -0.1895 37ASN HB1 522 6.302 6.205 12.057 0.0591 0.5681 1.7316 37ASN HB2 523 6.257 6.032 12.110 -1.8501 -0.9861 -2.2143 37ASN CG 524 6.182 6.102 11.922 -0.2562 -0.0870 -0.4595 37ASN OD1 525 6.152 6.190 11.843 0.1207 0.2414 0.7987 37ASN ND2 526 6.196 5.973 11.881 0.3143 -0.1877 -0.1157 37ASN HD21 527 6.224 5.903 11.948 0.5435 1.1418 1.2223 37ASN HD22 528 6.165 5.950 11.789 1.2830 -3.8956 0.3065 37ASN C 529 6.169 6.241 12.283 -0.5705 -0.1485 -0.2374 37ASN O 530 6.243 6.340 12.273 -0.0726 -0.8425 0.1690 38LYS N 531 6.136 6.183 12.399 -0.0337 0.2363 0.4426 38LYS HN 532 6.075 6.105 12.408 -1.0747 1.1369 1.4936 38LYS CA 533 6.175 6.243 12.525 -0.0592 -0.0847 -0.6429 38LYS HA 534 6.243 6.323 12.498 -1.4599 0.6836 -2.0407 38LYS CB 535 6.059 6.313 12.598 -0.0486 -0.3810 0.1937 38LYS HB1 536 6.077 6.331 12.706 2.8052 -1.0893 -0.1008 38LYS HB2 537 5.970 6.246 12.604 -0.6004 0.4898 3.1229 38LYS CG 538 6.008 6.446 12.525 0.1027 0.5533 0.3246 38LYS HG1 539 5.910 6.466 12.573 0.0163 -2.3723 1.5847 38LYS HG2 540 5.993 6.435 12.416 -0.0826 0.9655 0.3072 38LYS CD 541 6.083 6.577 12.555 -0.9770 -0.2031 0.3754 38LYS HD1 542 6.191 6.572 12.530 -1.3412 -0.3633 -1.2525 38LYS HD2 543 6.076 6.598 12.664 1.2402 -0.3119 0.5735 38LYS CE 544 6.032 6.697 12.479 -0.4834 -0.1978 -0.2506 38LYS HE1 545 5.921 6.701 12.466 -0.7792 -0.5910 1.7588 38LYS HE2 546 6.073 6.703 12.376 -1.1972 -0.9322 -0.5974 38LYS NZ 547 6.068 6.819 12.550 -0.2866 0.6431 0.7268 38LYS HZ1 548 5.988 6.884 12.563 -1.6738 -0.7623 -0.4384 38LYS HZ2 549 6.104 6.804 12.647 0.0916 3.0259 1.0002 38LYS HZ3 550 6.149 6.852 12.493 0.0440 -0.0101 0.8052 38LYS C 551 6.228 6.138 12.621 -0.1849 -0.1286 -0.1850 38LYS O 552 6.191 6.025 12.615 0.1161 -0.1811 -0.1177 39CYS N 553 6.311 6.179 12.719 0.4601 0.2220 0.1106 39CYS HN 554 6.354 6.268 12.716 -1.1401 1.0061 -2.5693 39CYS CA 555 6.331 6.106 12.841 -0.6238 0.5835 -0.1152 39CYS HA 556 6.321 6.002 12.815 -0.3208 0.9258 -1.6757 39CYS CB 557 6.471 6.129 12.905 0.2891 0.0066 -0.3212 39CYS HB1 558 6.493 6.235 12.929 0.9156 -0.2644 0.3512 39CYS HB2 559 6.468 6.066 12.997 -1.5496 -0.0206 -0.3590 39CYS SG 560 6.606 6.088 12.791 -0.1302 -0.1174 0.0841 39CYS C 561 6.219 6.149 12.941 -0.4873 0.1481 -0.4326 39CYS O 562 6.187 6.265 12.950 0.1025 -0.3021 0.5427 40TRP N 563 6.165 6.064 13.029 0.3497 0.0900 -0.5993 40TRP HN 564 6.193 5.970 13.047 -2.4066 -0.4836 1.3279 40TRP CA 565 6.056 6.109 13.114 -0.3716 -0.0194 0.1018 40TRP HA 566 6.076 6.209 13.150 0.6617 -0.6312 1.3029 40TRP CB 567 5.921 6.083 13.034 0.1156 0.2700 -0.0729 40TRP HB1 568 5.938 6.097 12.924 0.1362 -0.4088 -0.1615 40TRP HB2 569 5.903 5.974 13.044 2.6756 -0.3791 -1.4064 40TRP CG 570 5.806 6.181 13.059 0.1770 -0.5915 -0.7511 40TRP CD1 571 5.682 6.136 13.118 -0.4391 -0.2889 -0.2400 40TRP HD1 572 5.666 6.041 13.166 2.3148 -0.7632 -0.1020 40TRP NE1 573 5.584 6.235 13.098 0.0369 0.0586 0.3930 40TRP HE1 574 5.494 6.218 13.131 1.3404 -1.5847 3.5554 40TRP CE2 575 5.644 6.341 13.030 -0.0113 -0.2178 0.9175 40TRP CD2 576 5.778 6.311 13.003 -0.1831 -0.1658 -0.5029 40TRP CE3 577 5.860 6.400 12.935 0.6227 0.1176 0.2884 40TRP HE3 578 5.962 6.376 12.911 0.7380 1.9208 -1.1736 40TRP CZ3 579 5.809 6.522 12.892 0.5217 -0.2025 0.6557 40TRP HZ3 580 5.872 6.590 12.837 0.0364 0.5178 0.9716 40TRP CZ2 581 5.598 6.464 12.991 0.4948 -0.2005 -0.2344 40TRP HZ2 582 5.495 6.486 13.018 -0.1377 -2.4585 -0.6405 40TRP CH2 583 5.676 6.553 12.918 0.0137 -0.1717 -0.2040 40TRP HH2 584 5.642 6.653 12.894 2.7162 0.9435 0.2517 40TRP C 585 6.061 6.023 13.243 -0.6435 -0.4550 -0.5068 40TRP O 586 6.132 5.922 13.245 -0.6391 -0.0375 -0.1891 41LYS N 587 5.983 6.055 13.343 -0.3167 -0.0674 -0.8772 41LYS HN 588 5.911 6.123 13.332 0.4427 0.7497 -0.9470 41LYS CA 589 5.965 5.965 13.454 0.3478 0.0206 -0.1841 41LYS HA 590 6.047 5.895 13.443 0.3559 0.3500 -2.8745 41LYS CB 591 5.957 6.030 0.006 -0.0236 -0.2109 0.3124 41LYS HB1 592 5.862 6.086 0.019 0.4089 0.4789 0.5696 41LYS HB2 593 5.957 5.941 0.074 2.0502 0.1830 0.9166 41LYS CG 594 6.083 6.112 0.035 -0.4379 0.0924 -0.6914 41LYS HG1 595 6.086 6.203 -0.028 -1.2013 0.3146 -0.4193 41LYS HG2 596 6.164 6.046 -0.001 0.8430 0.0060 2.0504 41LYS CD 597 6.113 6.146 0.178 -0.0871 0.0399 0.6227 41LYS HD1 598 6.033 6.215 0.213 -1.3496 -0.6545 -0.8000 41LYS HD2 599 6.216 6.187 0.189 0.2930 -1.0307 1.1870 41LYS CE 600 6.106 6.028 0.274 0.2290 0.2645 -0.5115 41LYS HE1 601 6.002 5.999 0.300 0.2178 2.0804 1.8153 41LYS HE2 602 6.156 6.058 0.369 0.6707 -0.9046 -0.3616 41LYS NZ 603 6.177 5.904 0.234 -0.5194 -0.0261 -0.1572 41LYS HZ1 604 6.275 5.928 0.206 -0.3958 -0.2515 0.0771 41LYS HZ2 605 6.179 5.836 0.312 1.3948 0.1414 -0.0068 41LYS HZ3 606 6.132 5.857 0.152 2.2346 -5.0603 0.7712 41LYS C 607 5.846 5.874 13.428 -0.2795 0.9174 -0.4754 41LYS O 608 5.743 5.916 13.379 -0.1209 0.1184 0.3534 42PHE N 609 5.868 5.743 13.453 -0.6579 -0.0603 0.2235 42PHE HN 610 5.956 5.714 13.489 -1.6004 -4.2723 -0.3651 42PHE CA 611 5.778 5.633 13.430 -0.3672 -0.2541 -0.5438 42PHE HA 612 5.753 5.625 13.325 -1.3882 -2.7392 -0.1582 42PHE CB 613 5.853 5.507 13.476 -0.9435 -0.1650 -1.2388 42PHE HB1 614 5.940 5.491 13.408 -1.3068 0.2561 -1.8170 42PHE HB2 615 5.882 5.512 13.583 -0.4159 1.5177 -1.4327 42PHE CG 616 5.769 5.379 13.462 -1.0752 -0.8176 0.1679 42PHE CD1 617 5.732 5.316 13.346 -0.1911 -0.1765 -0.3384 42PHE HD1 618 5.773 5.361 13.257 0.1482 1.1462 0.4548 42PHE CE1 619 5.651 5.201 13.339 0.4587 -0.5746 -0.1766 42PHE HE1 620 5.634 5.162 13.240 -0.4075 1.7017 -1.0161 42PHE CZ 621 5.604 5.144 13.463 -0.4761 -0.1285 -0.1238 42PHE HZ 622 5.543 5.056 13.457 -1.9777 0.9390 -1.2656 42PHE CD2 623 5.731 5.313 -0.006 0.1399 0.1629 0.4292 42PHE HD2 624 5.761 5.346 0.092 -0.1108 -0.4010 0.7017 42PHE CE2 625 5.655 5.193 -0.006 -0.2065 -0.7836 -0.2677 42PHE HE2 626 5.633 5.156 0.093 1.1366 -0.5699 0.1374 42PHE C 627 5.649 5.661 13.502 0.6361 0.7388 -0.3610 42PHE O 628 5.540 5.632 13.457 -0.1121 -0.1852 0.4507 43GLU N 629 5.655 5.722 0.029 0.4320 0.4053 -0.1355 43GLU HN 630 5.743 5.744 0.071 0.7138 0.6185 -0.8281 43GLU CA 631 5.543 5.756 0.111 -0.2313 -1.3075 -0.0580 43GLU HA 632 5.486 5.667 0.131 0.4341 -1.5120 1.0180 43GLU CB 633 5.588 5.799 0.256 -0.0793 -0.7089 0.1703 43GLU HB1 634 5.671 5.731 0.285 -0.9748 -2.2356 -0.7388 43GLU HB2 635 5.498 5.789 0.320 -0.9527 0.4322 -0.8303 43GLU CG 636 5.656 5.941 0.274 0.2990 0.0790 -0.1315 43GLU HG1 637 5.738 5.940 0.198 -0.5724 0.7338 -1.1095 43GLU HG2 638 5.583 6.019 0.244 -1.5166 -1.2521 0.6328 43GLU CD 639 5.710 5.963 0.415 -0.4771 0.4342 -0.4637 43GLU OE1 640 5.702 6.069 0.475 -0.6728 -0.5847 -0.5086 43GLU OE2 641 5.744 5.851 0.465 0.1619 0.3271 -0.5707 43GLU C 642 5.462 5.872 0.060 0.9196 0.0988 0.1080 43GLU O 643 5.344 5.888 0.092 0.1815 0.1366 0.0317 44HSD N 644 5.521 5.949 13.553 0.1750 -0.2459 -0.4183 44HSD HN 645 5.618 5.945 13.531 -0.0513 -1.9700 -1.1869 44HSD CA 646 5.446 6.051 13.490 0.0632 0.4285 0.0489 44HSD HA 647 5.363 6.079 13.553 0.1883 -2.5135 1.6915 44HSD CB 648 5.547 6.173 13.482 0.1926 -0.2024 -0.0208 44HSD HB1 649 5.519 6.255 13.412 -0.5475 0.5085 1.0692 44HSD HB2 650 5.649 6.156 13.443 1.4700 1.2890 2.4421 44HSD ND1 651 5.449 6.264 0.098 0.2420 -0.1083 -0.4645 44HSD HD1 652 5.357 6.233 0.074 0.8482 -0.7205 -2.1251 44HSD CG 653 5.557 6.246 0.019 -0.4505 -0.3595 0.9301 44HSD CE1 654 5.483 6.340 0.199 0.6032 0.2071 0.3692 44HSD HE1 655 5.422 6.379 0.280 1.7867 -1.3400 2.1011 44HSD NE2 656 5.613 6.371 0.195 0.0552 0.8249 0.3922 44HSD CD2 657 5.661 6.313 0.077 0.6280 -0.7131 -0.1563 44HSD HD2 658 5.763 6.324 0.044 0.3787 0.1945 -0.6612 44HSD C 659 5.408 6.009 13.348 0.2779 -0.2262 -0.1132 44HSD O 660 5.357 6.086 13.268 -0.8530 -0.4489 -0.2594 45CYS N 661 5.426 5.876 13.317 0.9419 -0.0552 -0.2410 45CYS HN 662 5.469 5.818 13.385 1.8212 0.1472 -0.6007 45CYS CA 663 5.364 5.817 13.199 0.6979 0.5008 -0.1006 45CYS HA 664 5.357 5.893 13.123 -0.4514 1.2938 0.7596 45CYS CB 665 5.443 5.692 13.147 -1.0992 -1.0118 0.6589 45CYS HB1 666 5.446 5.622 13.233 0.4242 -0.0333 1.4658 45CYS HB2 667 5.385 5.658 13.059 1.2401 1.6135 -2.1630 45CYS SG 668 5.614 5.748 13.087 -0.3615 -0.0958 -0.0501 45CYS C 669 5.215 5.781 13.228 -0.3777 -0.3528 0.3951 45CYS O 670 5.170 5.667 13.224 -0.2953 -0.0751 0.3330 46ASN N 671 5.134 5.885 13.244 -0.1883 0.2899 0.0323 46ASN HN 672 5.176 5.973 13.264 0.4460 -0.2284 1.0267 46ASN CA 673 4.986 5.870 13.261 0.1883 0.5948 -0.1821 46ASN HA 674 4.944 5.781 13.217 -1.0013 1.7523 -1.4418 46ASN CB 675 4.949 5.882 13.414 0.1060 0.5216 0.1375 46ASN HB1 676 4.961 5.796 13.483 0.1119 0.2549 -0.1956 46ASN HB2 677 5.015 5.966 13.446 -0.8394 1.8880 -1.3388 46ASN CG 678 4.806 5.929 13.431 -0.0671 0.2292 -0.2014 46ASN OD1 679 4.779 6.045 13.467 -0.3908 0.1028 0.1918 46ASN ND2 680 4.708 5.829 13.416 0.1105 -0.1175 0.2777 46ASN HD21 681 4.732 5.744 13.368 -0.9934 -1.5259 2.1015 46ASN HD22 682 4.612 5.848 13.433 0.0726 1.1057 -1.0797 46ASN C 683 4.932 5.980 13.176 -0.5814 0.0612 0.8392 46ASN O 684 4.994 6.085 13.154 0.1444 0.0773 -0.0217 47PHE N 685 4.813 5.955 13.120 -0.6481 -0.2370 -0.7585 47PHE HN 686 4.764 5.868 13.129 -3.5526 1.2712 -0.7700 47PHE CA 687 4.752 6.055 13.031 -0.3233 0.3879 -0.5380 47PHE HA 688 4.814 6.055 12.942 2.1194 2.5674 1.0462 47PHE CB 689 4.606 6.004 12.998 0.0079 -0.0785 -0.6597 47PHE HB1 690 4.612 5.903 12.951 -3.8220 -0.0934 -1.4471 47PHE HB2 691 4.542 5.995 13.089 1.4881 -2.3535 0.2465 47PHE CG 692 4.543 6.091 12.893 0.4493 -0.4910 -0.0787 47PHE CD1 693 4.592 6.092 12.759 0.1509 0.2809 -0.4385 47PHE HD1 694 4.675 6.026 12.738 1.4849 1.3247 1.2222 47PHE CE1 695 4.539 6.184 12.667 -0.2438 -0.2851 0.4188 47PHE HE1 696 4.591 6.189 12.572 1.6653 -0.7701 1.3866 47PHE CZ 697 4.432 6.265 12.708 -0.2807 -0.6601 -0.4010 47PHE HZ 698 4.392 6.329 12.631 2.6631 1.4709 -0.3397 47PHE CD2 699 4.444 6.181 12.931 -0.1923 0.5722 -0.7623 47PHE HD2 700 4.396 6.171 13.028 -2.2382 -1.7213 -1.8894 47PHE CE2 701 4.393 6.278 12.840 0.7684 0.2161 -0.6500 47PHE HE2 702 4.320 6.355 12.860 0.7656 0.1801 -0.5235 47PHE C 703 4.745 6.196 13.077 0.6468 0.8924 -0.1195 47PHE O 704 4.785 6.287 13.005 -0.1341 -0.0301 -0.4588 48ASN N 705 4.695 6.210 13.206 0.3374 -0.0977 -0.0904 48ASN HN 706 4.684 6.134 13.270 -1.3968 0.7694 0.7031 48ASN CA 707 4.677 6.333 13.274 -0.6399 -0.2058 0.4859 48ASN HA 708 4.625 6.393 13.201 1.2779 -0.4543 -1.1792 48ASN CB 709 4.585 6.330 13.398 -0.4995 0.0262 0.5460 48ASN HB1 710 4.481 6.309 13.367 -0.4807 1.5540 -0.6342 48ASN HB2 711 4.616 6.244 13.461 -0.6239 -0.8609 -0.5664 48ASN CG 712 4.572 6.466 13.470 0.0253 0.3434 0.6493 48ASN OD1 713 4.615 6.575 13.428 -0.1988 0.4545 0.1011 48ASN ND2 714 4.530 6.452 0.010 0.1531 -0.2536 -0.1027 48ASN HD21 715 4.507 6.358 0.037 -1.0104 -0.8549 -2.7845 48ASN HD22 716 4.521 6.535 0.064 -1.5479 -0.1420 -0.5109 48ASN C 717 4.819 6.404 13.294 0.7403 0.0145 1.0530 48ASN O 718 4.836 6.523 13.266 0.1509 -0.3878 0.5327 49ASP N 719 4.920 6.333 13.328 -0.6853 -0.2953 0.1969 49ASP HN 720 4.908 6.238 13.355 1.7061 -0.3086 1.4521 49ASP CA 721 5.057 6.379 13.334 0.2742 0.3739 0.1329 49ASP HA 722 5.056 6.471 13.391 2.1002 0.9231 -0.6600 49ASP CB 723 5.143 6.275 13.411 -0.1322 -0.0969 0.2999 49ASP HB1 724 5.134 6.174 13.365 0.7556 -1.6972 3.3688 49ASP HB2 725 5.245 6.317 13.404 -0.1067 0.0431 1.3295 49ASP CG 726 5.115 6.268 13.556 0.0644 -0.2346 -0.4613 49ASP OD1 727 5.137 6.152 0.017 0.3364 -0.2222 -0.1268 49ASP OD2 728 5.083 6.371 0.029 0.0152 -0.1942 0.3548 49ASP C 729 5.122 6.411 13.201 -0.1622 0.1685 -0.5584 49ASP O 730 5.187 6.515 13.178 1.0612 0.4794 -0.0066 50VAL N 731 5.112 6.321 13.100 -0.2137 -0.1380 -0.6866 50VAL HN 732 5.065 6.233 13.114 -3.2453 1.2907 -1.0060 50VAL CA 733 5.168 6.342 12.967 -0.2235 -0.3755 0.8769 50VAL HA 734 5.271 6.368 12.984 -0.6823 1.0287 1.6455 50VAL CB 735 5.173 6.210 12.893 0.0232 -0.2066 0.1544 50VAL HB 736 5.069 6.173 12.879 0.1838 0.2148 -3.1078 50VAL CG1 737 5.239 6.226 12.751 0.0307 0.1336 0.1767 50VAL HG11 738 5.344 6.263 12.761 0.4511 -0.7261 -0.8160 50VAL HG12 739 5.233 6.129 12.697 -1.1812 -0.5097 1.3936 50VAL HG13 740 5.183 6.297 12.686 -1.3209 0.5087 1.6721 50VAL CG2 741 5.254 6.104 12.967 -0.3706 -0.8000 0.0471 50VAL HG21 742 5.258 6.008 12.912 0.7142 -1.1700 0.7514 50VAL HG22 743 5.359 6.139 12.976 -1.3222 2.9773 -1.6392 50VAL HG23 744 5.214 6.083 13.068 2.3627 0.9009 1.6022 50VAL C 745 5.105 6.455 12.891 0.0221 -0.2475 0.3131 50VAL O 746 5.171 6.544 12.832 0.3511 -0.4608 -0.3834 51THR N 747 4.966 6.470 12.889 0.3820 0.1944 0.8083 51THR HN 748 4.912 6.395 12.926 -1.1924 0.1760 -1.3602 51THR CA 749 4.889 6.587 12.835 0.0176 -0.0132 -0.7205 51THR HA 750 4.922 6.603 12.733 1.5859 0.5250 -0.1702 51THR CB 751 4.730 6.576 12.851 -0.4590 0.3089 1.4748 51THR HB 752 4.682 6.673 12.826 -0.4903 0.5331 2.3780 51THR OG1 753 4.690 6.541 12.987 -0.1857 -0.2861 0.2959 51THR HG1 754 4.720 6.450 12.984 0.3802 -0.0886 -0.4385 51THR CG2 755 4.677 6.470 12.749 -0.3172 -0.2294 -0.0513 51THR HG21 756 4.688 6.512 12.647 -1.7320 0.9435 0.2528 51THR HG22 757 4.717 6.367 12.763 0.7311 0.4554 2.5575 51THR HG23 758 4.569 6.464 12.773 0.0358 -1.9759 1.4100 51THR C 759 4.923 6.720 12.902 -0.2787 -0.1351 0.8229 51THR O 760 4.975 6.811 12.841 0.0056 -0.5268 0.9569 52THR N 761 4.912 6.738 13.032 -0.5442 0.4003 0.1124 52THR HN 762 4.882 6.659 13.085 1.7394 -0.1975 0.6072 52THR CA 763 4.949 6.857 13.107 -0.2532 -0.0562 0.1932 52THR HA 764 4.883 6.931 13.066 -2.6213 -2.2711 -0.2648 52THR CB 765 4.930 6.827 13.258 -0.8017 0.0361 -0.1484 52THR HB 766 5.002 6.746 13.282 0.0870 1.0035 0.5183 52THR OG1 767 4.796 6.787 13.285 -0.1572 -0.1945 0.6330 52THR HG1 768 4.786 6.695 13.259 0.7736 -0.1473 0.0748 52THR CG2 769 4.965 6.945 13.344 0.1344 -0.4841 0.0309 52THR HG21 770 4.935 6.924 13.448 0.6377 0.2882 0.3372 52THR HG22 771 5.075 6.959 13.350 -0.2306 2.1500 1.5855 52THR HG23 772 4.903 7.032 13.316 -1.8287 -0.8735 2.8000 52THR C 773 5.097 6.894 13.090 -0.5095 0.1758 -0.1143 52THR O 774 5.125 7.002 13.056 0.1246 -0.7364 -0.0526 53ARG N 775 5.191 6.807 13.107 -0.2891 0.3500 -0.7908 53ARG HN 776 5.174 6.709 13.117 1.0905 -0.0618 -2.0270 53ARG CA 777 5.335 6.837 13.108 0.4135 0.0054 -0.1663 53ARG HA 778 5.349 6.930 13.162 -0.7105 1.1569 -1.7754 53ARG CB 779 5.413 6.725 13.179 -0.5001 0.2513 -0.0753 53ARG HB1 780 5.402 6.625 13.133 2.3438 0.2234 -0.8759 53ARG HB2 781 5.521 6.751 13.177 -0.0668 -1.2012 1.7899 53ARG CG 782 5.373 6.719 13.329 0.4262 0.4715 0.3222 53ARG HG1 783 5.263 6.718 13.346 0.4924 0.7846 0.7832 53ARG HG2 784 5.412 6.808 13.383 1.3928 -0.6316 1.5182 53ARG CD 785 5.425 6.593 13.397 0.7230 -0.0147 -0.5769 53ARG HD1 786 5.399 6.505 13.334 0.9243 -0.4154 -0.1098 53ARG HD2 787 5.388 6.581 13.501 1.6102 -0.0727 -0.2629 53ARG NE 788 5.576 6.597 13.391 -1.0051 0.3703 0.3255 53ARG HE 789 5.635 6.565 13.317 0.5000 2.0199 0.7435 53ARG CZ 790 5.651 6.684 13.462 0.4479 -0.6825 -0.3684 53ARG NH1 791 5.608 6.757 13.560 0.0779 -0.3564 0.2501 53ARG HH11 792 5.510 6.757 13.581 -0.0194 1.8447 0.0417 53ARG HH12 793 5.656 6.836 13.600 -2.8139 0.6731 2.0358 53ARG NH2 794 5.779 6.696 13.433 0.3212 -0.4706 0.4706 53ARG HH21 795 5.823 6.667 13.348 1.9977 0.0592 1.1107 53ARG HH22 796 5.828 6.764 13.488 1.1449 -0.3411 -0.3932 53ARG C 797 5.396 6.868 12.971 -0.0630 0.0681 -0.6024 53ARG O 798 5.490 6.945 12.965 -0.3716 -0.5059 0.2171 54LEU N 799 5.342 6.804 12.858 -0.4593 0.0516 -0.3287 54LEU HN 800 5.265 6.741 12.862 0.0437 -0.5502 0.1860 54LEU CA 801 5.378 6.848 12.722 0.7073 -0.5067 0.3097 54LEU HA 802 5.484 6.869 12.721 0.4663 1.6770 3.7281 54LEU CB 803 5.342 6.738 12.616 -0.9256 0.0044 0.9032 54LEU HB1 804 5.238 6.709 12.641 -0.9951 0.7471 1.5042 54LEU HB2 805 5.347 6.770 12.510 -1.4586 1.5955 1.3317 54LEU CG 806 5.431 6.607 12.635 -0.5506 -0.0388 -0.3352 54LEU HG 807 5.433 6.575 12.741 1.4799 -1.1264 -0.6617 54LEU CD1 808 5.363 6.502 12.552 0.4014 -0.2663 0.7779 54LEU HD11 809 5.255 6.490 12.576 0.6125 1.1178 2.6503 54LEU HD12 810 5.373 6.526 12.444 -1.6508 0.3904 0.6858 54LEU HD13 811 5.409 6.407 12.587 0.9482 0.5010 2.2332 54LEU CD2 812 5.574 6.603 12.583 -0.1357 0.8006 0.1498 54LEU HD21 813 5.605 6.497 12.576 2.6344 1.4950 0.6865 54LEU HD22 814 5.579 6.646 12.480 -1.5885 2.4868 0.7276 54LEU HD23 815 5.650 6.640 12.655 -1.6994 1.1907 1.6791 54LEU C 816 5.303 6.977 12.694 -0.2497 0.2942 0.7104 54LEU O 817 5.331 7.060 12.612 -0.4977 0.1908 0.4888 55ARG N 818 5.188 6.997 12.751 0.2843 -0.2418 0.7410 55ARG HN 819 5.166 6.939 12.829 0.2535 -0.3708 0.6353 55ARG CA 820 5.095 7.108 12.700 -0.3790 0.5773 -0.1325 55ARG HA 821 5.019 7.103 12.776 1.1525 -1.4261 1.3543 55ARG CB 822 5.132 7.258 12.714 -0.3152 0.5769 0.0030 55ARG HB1 823 5.233 7.272 12.669 -0.3785 0.9764 -0.0162 55ARG HB2 824 5.057 7.320 12.660 -2.7760 -0.3838 2.1031 55ARG CG 825 5.138 7.315 12.854 0.2251 -0.0732 -0.2645 55ARG HG1 826 5.176 7.419 12.840 -1.5021 0.6696 0.3141 55ARG HG2 827 5.208 7.254 12.916 -2.2522 -1.7799 1.0302 55ARG CD 828 5.005 7.321 12.925 -0.2740 -0.1059 -0.7399 55ARG HD1 829 4.961 7.226 12.962 1.5684 -0.7845 -0.1603 55ARG HD2 830 4.927 7.374 12.867 -1.6137 -0.1561 0.9304 55ARG NE 831 5.028 7.416 13.034 0.0555 0.3881 0.4130 55ARG HE 832 5.021 7.511 13.004 -1.3708 0.5365 1.1084 55ARG CZ 833 5.060 7.389 13.163 -0.2494 -0.6940 0.0971 55ARG NH1 834 5.073 7.270 13.206 -0.0215 -0.1390 0.6225 55ARG HH11 835 5.083 7.196 13.139 -0.2327 1.1343 -0.8674 55ARG HH12 836 5.130 7.258 13.288 -0.6192 -1.8644 0.8234 55ARG NH2 837 5.068 7.485 13.252 -0.3556 -0.7043 -0.7484 55ARG HH21 838 5.057 7.577 13.216 0.2114 0.1047 1.0456 55ARG HH22 839 5.103 7.473 13.345 0.3498 1.3746 -0.7089 55ARG C 840 5.013 7.082 12.571 0.1374 0.6187 -0.8595 55ARG O 841 4.992 7.167 12.484 0.3132 0.6049 -0.2331 56GLU N 842 4.963 6.952 12.564 -0.3635 0.0868 -0.0952 56GLU HN 843 4.961 6.907 12.652 -0.4464 -0.2307 -0.2565 56GLU CA 844 4.884 6.896 12.451 -0.5513 -0.5828 -0.1988 56GLU HA 845 4.875 6.981 12.384 1.3616 0.3456 0.6525 56GLU CB 846 4.964 6.781 12.376 0.2335 -0.5686 0.0930 56GLU HB1 847 4.892 6.735 12.305 -1.9497 3.0121 -0.3094 56GLU HB2 848 4.992 6.717 12.462 1.1089 -1.0245 -0.5254 56GLU CG 849 5.097 6.820 12.307 -0.1492 0.4832 0.2040 56GLU HG1 850 5.171 6.870 12.374 0.4294 -2.0428 1.5908 56GLU HG2 851 5.151 6.725 12.287 0.1247 0.5971 0.3824 56GLU CD 852 5.088 6.893 12.176 0.1775 1.1480 0.1904 56GLU OE1 853 5.183 6.967 12.141 -0.3225 0.0601 -0.3145 56GLU OE2 854 4.979 6.882 12.106 -0.0830 0.1700 0.7234 56GLU C 855 4.748 6.853 12.508 0.4730 -0.3554 -0.4005 56GLU O 856 4.727 6.802 12.618 -0.6443 0.1207 0.1424 57ASN N 857 4.642 6.881 12.435 0.7618 0.0549 0.4738 57ASN HN 858 4.654 6.934 12.352 -0.9310 1.1796 0.8919 57ASN CA 859 4.508 6.835 12.470 -0.2513 -0.2980 -0.9476 57ASN HA 860 4.498 6.848 12.577 -0.3995 1.3798 -1.1262 57ASN CB 861 4.406 6.943 12.411 0.1130 0.6829 0.6613 57ASN HB1 862 4.450 7.043 12.426 -2.9696 2.4000 -0.8077 57ASN HB2 863 4.397 6.927 12.301 3.3903 0.9588 0.2488 57ASN CG 864 4.267 6.928 12.465 0.0431 -0.6676 -0.5047 57ASN OD1 865 4.168 6.954 12.395 0.1738 -0.6083 -0.3036 57ASN ND2 866 4.251 6.858 12.578 -0.3618 -0.7919 -0.2777 57ASN HD21 867 4.335 6.839 12.629 -0.3144 -1.5745 -0.6370 57ASN HD22 868 4.164 6.812 12.594 -1.4235 -0.0820 -3.2859 57ASN C 869 4.488 6.691 12.434 0.2187 0.5749 -0.1589 57ASN O 870 4.418 6.614 12.501 -0.0747 -0.1398 0.4908 58GLU N 871 4.550 6.652 12.322 0.5928 0.0800 0.2145 58GLU HN 872 4.607 6.723 12.282 -1.0243 0.8971 -0.7232 58GLU CA 873 4.521 6.516 12.266 0.2992 -0.7823 -0.0223 58GLU HA 874 4.480 6.454 12.344 -1.7182 -0.8124 -1.0523 58GLU CB 875 4.420 6.516 12.144 0.1909 0.1558 -0.0258 58GLU HB1 876 4.425 6.415 12.096 0.5603 0.2135 -0.1088 58GLU HB2 877 4.465 6.587 12.071 -0.0802 -0.9238 -1.2904 58GLU CG 878 4.280 6.535 12.189 -0.5503 -0.9407 0.2890 58GLU HG1 879 4.249 6.452 12.257 0.7698 -0.8069 1.0921 58GLU HG2 880 4.276 6.633 12.241 2.2669 -0.1539 -0.7895 58GLU CD 881 4.176 6.547 12.080 -0.5333 0.2244 0.6085 58GLU OE1 882 4.155 6.444 12.005 -0.3269 0.1494 -0.0694 58GLU OE2 883 4.117 6.656 12.054 0.3218 -0.0234 0.6774 58GLU C 884 4.649 6.456 12.214 -0.2781 -0.0617 -0.7178 58GLU O 885 4.714 6.527 12.140 -0.0548 0.5286 0.4046 59LEU N 886 4.673 6.327 12.246 -0.0229 0.1584 0.6796 59LEU HN 887 4.618 6.267 12.304 0.6375 -0.8402 0.2927 59LEU CA 888 4.799 6.271 12.204 -0.4609 -0.1962 -0.2326 59LEU HA 889 4.815 6.296 12.100 1.3461 2.9898 0.6771 59LEU CB 890 4.921 6.319 12.297 -0.1479 0.0953 0.0697 59LEU HB1 891 5.021 6.272 12.285 -0.5606 -0.9154 0.4892 59LEU HB2 892 4.952 6.419 12.261 0.9645 -0.3396 -0.2309 59LEU CG 893 4.892 6.333 12.448 -0.1199 -1.1794 0.3943 59LEU HG 894 4.787 6.364 12.467 -0.8670 -3.0720 -0.4217 59LEU CD1 895 4.901 6.199 12.524 -0.7493 0.6510 0.2064 59LEU HD11 896 5.001 6.151 12.512 -0.5230 0.5793 2.0661 59LEU HD12 897 4.881 6.216 12.632 -1.6820 0.6478 0.0434 59LEU HD13 898 4.813 6.137 12.496 -1.1550 1.9595 -1.5636 59LEU CD2 899 4.978 6.448 12.511 0.8048 0.0105 -0.2931 59LEU HD21 900 4.920 6.541 12.488 0.3069 0.1145 1.3046 59LEU HD22 901 5.012 6.432 12.615 -1.5503 1.3835 0.7827 59LEU HD23 902 5.069 6.463 12.449 1.2084 3.2251 0.8797 59LEU C 903 4.788 6.119 12.209 0.2127 -0.8091 -0.6303 59LEU O 904 4.699 6.060 12.271 0.1774 -0.3546 0.2632 60THR N 905 4.888 6.047 12.160 -0.0578 0.3864 0.2252 60THR HN 906 4.953 6.089 12.097 0.3730 0.3166 0.6240 60THR CA 907 4.900 5.907 12.193 -0.5747 1.1254 -0.5279 60THR HA 908 4.855 5.896 12.291 -1.3228 0.4395 -0.9329 60THR CB 909 4.842 5.815 12.097 -0.3271 1.0161 0.0037 60THR HB 910 4.741 5.851 12.069 -0.3323 0.3271 -0.9009 60THR OG1 911 4.840 5.678 12.147 -0.2122 -0.1455 0.3244 60THR HG1 912 4.825 5.678 12.242 0.2900 -2.6682 0.4691 60THR CG2 913 4.911 5.800 11.963 -0.4031 0.1397 -0.2094 60THR HG21 914 4.937 5.884 11.895 0.8803 -2.4647 -3.2077 60THR HG22 915 5.010 5.752 11.978 0.4792 2.1516 0.8173 60THR HG23 916 4.847 5.737 11.898 1.1088 -1.3434 -0.3326 60THR C 917 5.047 5.884 12.210 0.1942 -0.1692 0.2158 60THR O 918 5.131 5.951 12.158 -0.6037 0.9336 -0.2926 61TYR N 919 5.078 5.792 12.306 -0.0994 0.4265 0.7330 61TYR HN 920 5.007 5.736 12.349 -0.4434 2.1432 2.5244 61TYR CA 921 5.215 5.772 12.346 -0.3465 0.6339 -0.1915 61TYR HA 922 5.280 5.801 12.265 -2.8593 1.6011 -2.0221 61TYR CB 923 5.239 5.879 12.457 -0.2721 -0.2716 -1.1199 61TYR HB1 924 5.350 5.882 12.459 -0.2908 0.2321 -0.7279 61TYR HB2 925 5.192 5.976 12.431 -2.0462 -1.2492 -1.7641 61TYR CG 926 5.181 5.847 12.598 -0.7789 -0.4887 1.0110 61TYR CD1 927 5.256 5.767 12.683 -0.0448 0.1355 0.1863 61TYR HD1 928 5.354 5.734 12.651 -0.4868 -0.9721 -0.0622 61TYR CE1 929 5.202 5.729 12.808 -0.3259 -0.4372 0.4230 61TYR HE1 930 5.256 5.660 12.870 -1.0405 -0.4645 1.0258 61TYR CZ 931 5.080 5.780 12.847 0.8450 -0.4499 -0.3659 61TYR OH 932 5.027 5.751 12.976 -0.0110 0.2875 0.4627 61TYR HH 933 5.064 5.671 13.015 1.7084 1.7718 2.0720 61TYR CD2 934 5.045 5.871 12.623 0.2491 -0.5323 0.0245 61TYR HD2 935 4.988 5.934 12.557 0.6138 -0.0702 0.1399 61TYR CE2 936 5.003 5.860 12.756 -0.6945 0.6872 -0.8767 61TYR HE2 937 4.906 5.895 12.790 -0.3150 -0.6656 1.8986 61TYR C 938 5.251 5.632 12.392 0.1993 0.6140 -0.0345 61TYR O 939 5.163 5.553 12.420 -0.1281 0.0867 -0.1784 62TYR N 940 5.381 5.604 12.405 0.5158 0.9183 0.2176 62TYR HN 941 5.449 5.671 12.375 -0.9414 2.4661 0.2397 62TYR CA 942 5.438 5.484 12.458 -0.4614 -0.6552 0.1047 62TYR HA 943 5.367 5.426 12.516 1.7228 -1.2653 2.3382 62TYR CB 944 5.471 5.373 12.344 0.0553 -0.5222 -0.4809 62TYR HB1 945 5.381 5.351 12.283 -0.2838 2.3967 -1.1744 62TYR HB2 946 5.546 5.421 12.277 1.3626 -0.2091 1.1370 62TYR CG 947 5.533 5.240 12.394 0.0568 0.2164 -0.1521 62TYR CD1 948 5.471 5.164 12.493 0.7511 -0.3476 -0.2115 62TYR HD1 949 5.375 5.205 12.521 -0.0712 0.4002 -3.6708 62TYR CE1 950 5.526 5.047 12.554 -0.0218 0.0168 -0.2728 62TYR HE1 951 5.472 5.008 12.639 -0.6542 1.5191 0.0351 62TYR CZ 952 5.649 5.014 12.506 -0.1171 -0.2587 -0.6846 62TYR OH 953 5.720 4.909 12.569 0.7007 0.4114 -0.0563 62TYR HH 954 5.690 4.911 12.660 -2.8177 0.8240 -1.0888 62TYR CD2 955 5.653 5.191 12.340 0.1226 0.2978 0.2630 62TYR HD2 956 5.693 5.249 12.258 1.2204 -0.6615 0.1035 62TYR CE2 957 5.718 5.083 12.401 0.2722 0.2021 0.0744 62TYR HE2 958 5.810 5.044 12.360 -0.0664 -1.5245 0.8357 62TYR C 959 5.560 5.514 12.537 -0.3090 -0.2707 -0.1627 62TYR O 960 5.642 5.583 12.485 -0.8515 -0.5701 0.4550 63CYS N 961 5.567 5.453 12.652 0.1792 0.0510 0.1683 63CYS HN 962 5.506 5.378 12.674 1.2435 -0.3560 1.8811 63CYS CA 963 5.668 5.494 12.749 0.7499 -0.7327 0.7624 63CYS HA 964 5.749 5.556 12.712 0.2293 0.5758 1.7388 63CYS CB 965 5.593 5.545 12.868 0.3539 0.0918 -0.0762 63CYS HB1 966 5.530 5.632 12.839 0.8970 0.6119 0.2704 63CYS HB2 967 5.521 5.465 12.896 0.8391 -0.5236 -0.5712 63CYS SG 968 5.698 5.577 13.018 0.0340 -0.1537 -0.1818 63CYS C 969 5.736 5.360 12.781 0.3316 -0.1876 0.8092 63CYS O 970 5.678 5.253 12.813 -0.4307 -0.0277 -0.7314 64CYS N 971 5.876 5.353 12.768 0.7317 -0.3316 -0.3397 64CYS HN 972 5.930 5.433 12.745 1.7966 -0.7128 0.7257 64CYS CA 973 5.957 5.227 12.771 -0.0096 -0.5289 -0.0355 64CYS HA 974 5.910 5.142 12.820 -2.0425 0.7615 0.4064 64CYS CB 975 5.995 5.192 12.624 0.3542 0.4628 0.1875 64CYS HB1 976 5.896 5.172 12.579 0.5658 -0.2488 0.0297 64CYS HB2 977 6.051 5.274 12.574 0.4602 0.5991 0.5241 64CYS SG 978 6.095 5.043 12.592 -0.5543 -0.0035 0.0905 64CYS C 979 6.081 5.249 12.842 0.4144 -0.1400 -0.2873 64CYS O 980 6.143 5.353 12.824 -0.5407 0.3249 0.4903 65LYS N 981 6.128 5.155 12.928 0.0265 -0.1649 -0.4456 65LYS HN 982 6.098 5.060 12.926 0.5928 -0.3469 -0.6399 65LYS CA 983 6.242 5.180 13.021 0.2464 -0.4995 0.0570 65LYS HA 984 6.244 5.287 13.033 0.1991 -0.4555 -0.3259 65LYS CB 985 6.208 5.125 13.167 0.4097 0.2109 0.3957 65LYS HB1 986 6.237 5.017 13.168 1.1880 0.4066 1.6926 65LYS HB2 987 6.284 5.159 13.241 1.7246 -0.3769 -0.6422 65LYS CG 988 6.064 5.138 13.215 0.6308 -0.7927 0.4262 65LYS HG1 989 5.997 5.081 13.148 0.1144 1.4958 -1.1360 65LYS HG2 990 6.018 5.238 13.202 0.0769 -1.0744 0.2254 65LYS CD 991 6.047 5.101 13.364 0.2744 0.0045 -0.2198 65LYS HD1 992 6.086 4.997 13.366 0.2459 -0.0094 1.8219 65LYS HD2 993 5.939 5.093 13.388 0.2687 0.6304 -0.0147 65LYS CE 994 6.108 5.206 13.456 0.1517 -0.1231 0.2721 65LYS HE1 995 6.052 5.302 13.454 0.3528 0.1072 2.6081 65LYS HE2 996 6.214 5.233 13.438 0.5427 -1.7440 -0.0222 65LYS NZ 997 6.100 5.148 0.004 0.5599 0.3422 -0.0235 65LYS HZ1 998 6.013 5.099 0.035 0.9130 -1.3044 -1.4961 65LYS HZ2 999 6.171 5.073 0.012 0.4661 0.1314 -1.0286 65LYS HZ3 1000 6.124 5.221 0.074 2.6773 0.6301 -0.9768 65LYS C 1001 6.385 5.133 12.968 -0.0786 -0.5886 0.3965 65LYS O 1002 6.476 5.106 13.047 -0.0097 0.4701 0.4685 66LYS N 1003 6.401 5.110 12.837 0.5296 -0.0515 -0.0100 66LYS HN 1004 6.332 5.136 12.770 1.3854 -0.1385 -0.9541 66LYS CA 1005 6.523 5.050 12.783 0.0049 -0.2214 0.1036 66LYS HA 1006 6.599 5.039 12.859 0.0431 0.2664 0.1363 66LYS CB 1007 6.485 4.913 12.723 -0.0432 0.2418 0.2899 66LYS HB1 1008 6.425 4.916 12.629 -1.7037 -0.2074 1.2759 66LYS HB2 1009 6.575 4.860 12.686 -1.4442 -0.9455 -1.6238 66LYS CG 1010 6.401 4.826 12.822 -1.1494 0.4066 0.0595 66LYS HG1 1011 6.352 4.745 12.764 0.8453 -0.4872 -0.4718 66LYS HG2 1012 6.317 4.885 12.864 -1.8634 -1.8662 2.0217 66LYS CD 1013 6.483 4.773 12.946 -0.2708 -1.0075 -0.2464 66LYS HD1 1014 6.416 4.704 13.002 2.4380 -2.8810 0.9161 66LYS HD2 1015 6.513 4.857 13.013 0.6315 -0.2459 -1.5722 66LYS CE 1016 6.612 4.687 12.913 0.7089 0.0790 -0.1841 66LYS HE1 1017 6.690 4.758 12.879 2.8731 -1.3878 1.4941 66LYS HE2 1018 6.586 4.615 12.833 -2.0924 1.9524 -1.1256 66LYS NZ 1019 6.663 4.612 13.026 -0.4022 0.4311 -0.0781 66LYS HZ1 1020 6.580 4.564 13.066 -0.1709 0.4627 0.4517 66LYS HZ2 1021 6.729 4.539 12.990 -0.3463 1.0975 -1.3944 66LYS HZ3 1022 6.702 4.674 13.100 -0.6770 0.4979 0.0097 66LYS C 1023 6.579 5.133 12.670 -0.1146 0.2665 -0.1307 66LYS O 1024 6.503 5.203 12.599 -0.1548 -0.2241 -0.1575 67ASP N 1025 6.712 5.116 12.652 -0.0985 -0.6940 0.0674 67ASP HN 1026 6.770 5.057 12.707 -3.1571 -3.1463 0.9125 67ASP CA 1027 6.777 5.195 12.541 -0.4239 0.3226 -0.3398 67ASP HA 1028 6.769 5.297 12.576 -0.0682 0.7365 -1.4213 67ASP CB 1029 6.931 5.161 12.526 -0.2217 0.8627 -0.2801 67ASP HB1 1030 6.941 5.050 12.517 -1.7334 0.6846 -0.0639 67ASP HB2 1031 6.974 5.199 12.432 1.8762 -1.6292 -0.4553 67ASP CG 1032 7.018 5.194 12.650 -0.2488 -1.1053 -0.3343 67ASP OD1 1033 6.983 5.281 12.729 0.2166 -0.1472 -0.4012 67ASP OD2 1034 7.129 5.141 12.653 -0.4553 -0.5125 0.5725 67ASP C 1035 6.716 5.185 12.403 0.2146 -0.3141 0.2166 67ASP O 1036 6.703 5.080 12.341 -0.3005 -0.8608 0.6247 68LEU N 1037 6.686 5.306 12.352 -0.4594 -0.0897 0.0281 68LEU HN 1038 6.695 5.384 12.413 -1.5931 -0.6178 0.9053 68LEU CA 1039 6.654 5.341 12.211 -0.3725 0.1543 -0.0325 68LEU HA 1040 6.640 5.448 12.210 -2.7670 -0.0911 -1.0642 68LEU CB 1041 6.771 5.303 12.106 -0.7749 -0.2162 0.0309 68LEU HB1 1042 6.796 5.198 12.132 -0.2747 0.2976 1.8039 68LEU HB2 1043 6.733 5.321 12.004 -0.0728 -0.6332 -0.3101 68LEU CG 1044 6.907 5.374 12.134 0.3335 0.1314 0.7082 68LEU HG 1045 6.941 5.366 12.240 -0.8084 0.7126 1.1359 68LEU CD1 1046 7.008 5.304 12.041 0.2603 0.7762 0.8704 68LEU HD11 1047 7.095 5.374 12.035 -0.2345 1.3822 0.5320 68LEU HD12 1048 7.047 5.211 12.086 -1.9254 0.2697 1.8182 68LEU HD13 1049 6.964 5.285 11.941 0.5868 1.6258 0.5500 68LEU CD2 1050 6.899 5.525 12.101 0.0284 0.3452 0.6011 68LEU HD21 1051 6.812 5.576 12.147 -1.4337 0.0358 -1.6400 68LEU HD22 1052 6.995 5.576 12.123 0.4881 0.5653 -1.7015 68LEU HD23 1053 6.888 5.538 11.991 3.2475 -1.1304 -0.0018 68LEU C 1054 6.521 5.292 12.178 1.1534 0.6285 0.2803 68LEU O 1055 6.479 5.274 12.062 0.2842 0.3296 0.0665 69CYS N 1056 6.438 5.261 12.273 -0.5353 -0.0037 -0.4982 69CYS HN 1057 6.456 5.261 12.372 -3.8072 -0.5194 0.2108 69CYS CA 1058 6.305 5.207 12.251 -0.7704 0.6074 -0.1211 69CYS HA 1059 6.313 5.117 12.192 0.6570 -2.0820 3.7573 69CYS CB 1060 6.257 5.160 12.392 -0.6771 0.8092 0.2122 69CYS HB1 1061 6.343 5.101 12.430 -1.5432 0.3718 1.5348 69CYS HB2 1062 6.243 5.248 12.458 3.1371 0.2389 2.0665 69CYS SG 1063 6.115 5.053 12.390 -0.3195 0.1840 0.3086 69CYS C 1064 6.205 5.309 12.197 -0.3399 0.1951 -1.2338 69CYS O 1065 6.111 5.277 12.133 0.3114 -0.3018 0.1659 70ASN N 1066 6.227 5.438 12.214 -0.1504 -0.0299 -0.1769 70ASN HN 1067 6.316 5.474 12.242 0.1555 -0.6146 -0.3687 70ASN CA 1068 6.137 5.545 12.193 0.0621 0.6204 0.5947 70ASN HA 1069 6.038 5.504 12.210 0.3615 0.0455 1.0143 70ASN CB 1070 6.149 5.650 12.298 0.7700 -0.1333 0.3043 70ASN HB1 1071 6.074 5.732 12.294 0.5844 -0.2079 1.7083 70ASN HB2 1072 6.142 5.595 12.394 0.3881 0.4401 0.6163 70ASN CG 1073 6.288 5.718 12.297 0.0066 -0.4425 -0.7364 70ASN OD1 1074 6.397 5.655 12.280 0.4781 0.1375 -0.7317 70ASN ND2 1075 6.288 5.854 12.320 0.1302 0.0309 -0.2857 70ASN HD21 1076 6.208 5.911 12.339 0.0088 0.2078 -1.3137 70ASN HD22 1077 6.376 5.902 12.321 -1.2287 2.7339 1.1659 70ASN C 1078 6.161 5.599 12.051 0.0478 -0.5060 0.1083 70ASN O 1079 6.155 5.719 12.023 0.4408 0.2992 -0.4317 71PHE N 1080 6.201 5.512 11.956 -0.9352 -0.5141 -0.1725 71PHE HN 1081 6.229 5.421 11.985 3.4920 0.4980 -0.5742 71PHE CA 1082 6.227 5.541 11.817 -0.4263 -0.5295 -1.1832 71PHE HA 1083 6.310 5.611 11.825 -0.0545 -1.0518 -0.4342 71PHE CB 1084 6.284 5.434 11.717 -0.1311 -0.1713 0.1578 71PHE HB1 1085 6.299 5.476 11.615 1.7261 1.8230 1.1758 71PHE HB2 1086 6.386 5.411 11.752 -0.2706 0.6597 1.1453 71PHE CG 1087 6.199 5.312 11.723 0.0875 -0.7279 0.4099 71PHE CD1 1088 6.099 5.293 11.629 -0.3822 -0.3625 0.2660 71PHE HD1 1089 6.079 5.367 11.554 -0.1434 -1.8828 -1.3516 71PHE CE1 1090 6.032 5.174 11.620 -0.1474 0.0898 0.3500 71PHE HE1 1091 5.965 5.156 11.537 1.9767 -0.3635 -1.3895 71PHE CZ 1092 6.070 5.062 11.697 -0.7147 0.0979 1.2873 71PHE HZ 1093 6.013 4.970 11.691 -1.2962 0.4589 1.1778 71PHE CD2 1094 6.240 5.205 11.796 0.4588 0.2831 0.7868 71PHE HD2 1095 6.316 5.218 11.872 -1.2339 1.1875 2.4078 71PHE CE2 1096 6.177 5.078 11.780 0.2052 -0.0225 -0.3469 71PHE HE2 1097 6.216 4.997 11.840 -0.1589 -1.2867 -1.7759 71PHE C 1098 6.115 5.611 11.749 -0.7685 -0.3099 -0.1344 71PHE O 1099 5.999 5.602 11.787 -0.1639 0.2814 0.2083 72ASN N 1100 6.146 5.700 11.650 0.3781 -0.3585 0.1691 72ASN HN 1101 6.238 5.715 11.613 0.0780 1.0450 -0.0614 72ASN CA 1102 6.032 5.778 11.581 -1.0196 0.2600 0.3201 72ASN HA 1103 6.006 5.859 11.647 3.5620 1.5964 0.8147 72ASN CB 1104 6.088 5.857 11.455 -0.2504 0.0315 0.0535 72ASN HB1 1105 6.005 5.905 11.400 -0.8323 -0.4466 0.4981 72ASN HB2 1106 6.152 5.942 11.486 -2.2550 1.1086 1.5186 72ASN CG 1107 6.174 5.779 11.358 -0.1867 0.6663 -0.7360 72ASN OD1 1108 6.191 5.655 11.372 0.6061 -0.4411 -0.4687 72ASN ND2 1109 6.215 5.854 11.253 0.0721 0.6325 -1.1208 72ASN HD21 1110 6.191 5.951 11.251 -0.6841 0.4438 -1.7878 72ASN HD22 1111 6.258 5.804 11.178 -0.5013 0.3143 -1.2507 72ASN C 1112 5.911 5.708 11.542 0.2174 0.6005 0.2781 72ASN O 1113 5.801 5.754 11.569 0.1036 -0.5558 0.3963 73GLU N 1114 5.916 5.592 11.480 -0.4753 -0.2929 0.0131 73GLU HN 1115 6.002 5.543 11.485 -2.0856 -3.2898 2.6605 73GLU CA 1116 5.809 5.514 11.409 -0.5599 0.0593 0.4293 73GLU HA 1117 5.722 5.577 11.395 -1.1108 -0.7171 0.2755 73GLU CB 1118 5.870 5.471 11.272 -0.1392 0.1463 0.5844 73GLU HB1 1119 5.898 5.556 11.206 1.8861 -1.5327 -0.8454 73GLU HB2 1120 5.794 5.409 11.219 1.1686 -2.9539 2.0643 73GLU CG 1121 6.008 5.392 11.277 -0.2030 0.4220 0.0806 73GLU HG1 1122 6.090 5.460 11.306 0.7592 -0.9477 0.6528 73GLU HG2 1123 5.996 5.306 11.347 -1.2117 -0.4256 -1.0869 73GLU CD 1124 6.045 5.328 11.143 -0.4515 -0.0691 -0.3393 73GLU OE1 1125 6.010 5.378 11.033 0.3258 0.3146 -0.0885 73GLU OE2 1126 6.121 5.228 11.154 0.2857 -0.0565 -0.1299 73GLU C 1127 5.763 5.397 11.497 0.1885 -0.2348 0.1520 73GLU O 1128 5.726 5.288 11.455 -0.6386 -0.2261 -0.1172 74GLN N 1129 5.771 5.410 11.632 -0.3381 0.3824 0.5163 74GLN HN 1130 5.815 5.491 11.671 -0.8846 1.0181 -0.1424 74GLN CA 1131 5.730 5.315 11.728 0.9417 -0.0017 0.9002 74GLN HA 1132 5.779 5.225 11.695 0.1093 -0.2005 0.1707 74GLN CB 1133 5.778 5.359 11.868 -0.0152 0.4895 -0.5409 74GLN HB1 1134 5.886 5.379 11.854 0.3813 -0.0815 1.3897 74GLN HB2 1135 5.720 5.449 11.898 -0.3051 -0.1653 0.9326 74GLN CG 1136 5.764 5.261 11.988 -0.0561 0.8030 -0.0223 74GLN HG1 1137 5.823 5.308 12.069 2.1779 -1.0154 -0.4993 74GLN HG2 1138 5.660 5.244 12.021 0.5918 -2.6109 0.6716 74GLN CD 1139 5.822 5.119 11.971 0.5475 -0.6516 -0.5140 74GLN OE1 1140 5.752 5.031 11.922 0.1576 0.1449 0.6836 74GLN NE2 1141 5.944 5.096 12.007 -0.0678 -0.2567 -0.4818 74GLN HE21 1142 5.997 5.175 12.036 -1.3870 1.0680 -1.5798 74GLN HE22 1143 5.971 5.000 12.017 0.9079 0.2665 3.8133 74GLN C 1144 5.582 5.275 11.735 0.6056 -0.1092 -0.4671 74GLN O 1145 5.546 5.166 11.771 0.2868 0.9205 0.1104 75LEU N 1146 5.490 5.362 11.698 -0.3214 -0.9709 -0.0425 75LEU HN 1147 5.526 5.448 11.662 1.0091 -1.2833 0.4692 75LEU CA 1148 5.352 5.353 11.730 -0.6241 0.0224 -0.1896 75LEU HA 1149 5.344 5.267 11.795 -1.1532 0.3085 0.1317 75LEU CB 1150 5.296 5.482 11.793 0.4064 -0.4695 0.4430 75LEU HB1 1151 5.319 5.568 11.726 0.7682 -1.0311 -0.1642 75LEU HB2 1152 5.185 5.482 11.791 0.3815 0.7300 -2.1409 75LEU CG 1153 5.336 5.513 11.943 -0.9033 0.0025 0.1461 75LEU HG 1154 5.439 5.470 11.946 -0.9773 -0.1769 0.1518 75LEU CD1 1155 5.342 5.668 11.964 -0.0430 -0.0931 0.1966 75LEU HD11 1156 5.380 5.692 12.066 -0.1883 -0.0560 0.2428 75LEU HD12 1157 5.408 5.722 11.893 0.4376 -0.4847 0.3413 75LEU HD13 1158 5.242 5.715 11.955 0.1759 0.3964 0.2721 75LEU CD2 1159 5.235 5.448 12.038 0.4721 0.2271 0.4903 75LEU HD21 1160 5.258 5.472 12.144 1.9203 0.1416 0.2191 75LEU HD22 1161 5.138 5.495 12.011 0.7491 1.7226 2.0071 75LEU HD23 1162 5.207 5.342 12.019 -2.9716 0.8636 1.3102 75LEU C 1163 5.276 5.327 11.604 -0.7474 0.5559 -0.0983 75LEU O 1164 5.152 5.311 11.615 0.1133 -0.3451 -0.0169 76GLU N 1165 5.344 5.309 11.488 -0.0769 -0.6505 -0.3468 76GLU HN 1166 5.441 5.332 11.480 0.1496 -1.3031 0.3926 76GLU CA 1167 5.282 5.273 11.363 -0.3547 1.1127 0.0269 76GLU HA 1168 5.204 5.347 11.353 -1.9765 -0.4338 0.6529 76GLU CB 1169 5.398 5.269 11.260 -0.7116 0.2099 0.7159 76GLU HB1 1170 5.358 5.237 11.161 -0.7666 -0.1042 0.8384 76GLU HB2 1171 5.483 5.210 11.300 -0.8452 0.3075 1.1445 76GLU CG 1172 5.466 5.414 11.230 0.1611 -0.4135 0.1708 76GLU HG1 1173 5.534 5.450 11.311 1.5386 3.6384 -2.5092 76GLU HG2 1174 5.525 5.417 11.136 2.2682 -1.1998 1.3800 76GLU CD 1175 5.360 5.521 11.226 0.6971 -0.1723 -0.5020 76GLU OE1 1176 5.272 5.515 11.133 0.0468 -0.1953 0.2584 76GLU OE2 1177 5.353 5.615 11.311 -0.3802 -0.2225 -0.3858 76GLU C 1178 5.211 5.136 11.364 -0.0617 0.2021 0.4199 76GLU O 1179 5.230 5.050 11.446 0.6244 0.2838 0.2697 77ASN N 1180 5.111 5.113 11.279 0.0061 0.2199 0.1533 77ASN HN 1181 5.087 5.185 11.214 0.8506 0.4351 0.0646 77ASN CA 1182 5.038 4.983 11.270 -0.1069 -0.5464 -0.1840 77ASN HA 1183 5.046 4.923 11.360 0.6799 0.3496 0.3603 77ASN CB 1184 4.890 5.010 11.237 -0.1816 -0.2041 0.1921 77ASN HB1 1185 4.857 5.100 11.293 -0.2896 -0.4616 0.5468 77ASN HB2 1186 4.856 5.031 11.134 1.9734 2.1463 -0.1501 77ASN CG 1187 4.801 4.890 11.291 -0.3076 0.1776 -0.7342 77ASN OD1 1188 4.749 4.799 11.222 -0.2689 0.8462 0.4273 77ASN ND2 1189 4.776 4.884 11.425 -0.1021 -0.5642 0.1294 77ASN HD21 1190 4.810 4.951 11.491 -2.7211 -0.5439 1.6027 77ASN HD22 1191 4.723 4.803 11.450 -0.5332 -0.5021 -0.5618 77ASN C 1192 5.100 4.892 11.166 0.3321 0.4714 -0.0819 77ASN O 1193 5.068 4.909 11.050 0.4174 0.2151 0.2146 1BGLCN C1 1194 7.621 5.806 12.717 -0.3633 0.0816 -0.0573 1BGLCN H1 1195 7.579 5.704 12.732 -0.5682 -0.5623 -3.9617 1BGLCN C5 1196 7.841 5.749 12.786 0.4981 -0.4487 -0.9080 1BGLCN H5 1197 7.816 5.643 12.804 0.3206 -0.3949 -0.8437 1BGLCN O5 1198 7.726 5.831 12.804 -0.0616 0.1306 -0.0688 1BGLCN C2 1199 7.665 5.801 12.569 -0.2833 0.0611 -0.1582 1BGLCN H2 1200 7.716 5.899 12.552 -1.0068 0.3744 -0.5441 1BGLCN N 1201 7.554 5.764 12.481 -0.2944 -0.2672 0.8337 1BGLCN HN 1202 7.523 5.671 12.496 -0.5980 0.0894 2.6666 1BGLCN C 1203 7.492 5.846 12.385 -1.2107 -0.1658 0.2576 1BGLCN O 1204 7.521 5.965 12.373 -0.0610 -0.4263 0.1349 1BGLCN CT 1205 7.384 5.782 12.305 0.0094 0.6955 0.0979 1BGLCN HT1 1206 7.397 5.672 12.313 1.8496 0.8651 -0.1907 1BGLCN HT2 1207 7.401 5.805 12.198 -0.2739 -0.3126 -0.1763 1BGLCN HT3 1208 7.288 5.828 12.339 -1.2771 -1.5684 -0.2407 1BGLCN C3 1209 7.782 5.700 12.556 -0.0679 -0.0467 -0.0913 1BGLCN H3 1210 7.746 5.604 12.598 1.0048 -1.0042 -1.3034 1BGLCN O3 1211 7.821 5.686 12.422 -0.2552 0.7250 -0.5364 1BGLCN HO3 1212 7.915 5.703 12.419 0.1865 -0.5195 2.5311 1BGLCN C4 1213 7.896 5.759 12.639 0.1709 0.3673 -0.2489 1BGLCN H4 1214 7.915 5.867 12.621 -2.5074 1.0482 0.5390 1BGLCN O4 1215 8.015 5.690 12.607 0.3802 -0.2029 0.9186 1BGLCN C6 1216 7.927 5.786 12.901 -0.3438 0.3227 0.3374 1BGLCN H61 1217 8.024 5.732 12.897 -0.2302 0.5659 -2.2351 1BGLCN H62 1218 7.949 5.895 12.896 -1.8098 0.6565 0.8065 1BGLCN O6 1219 7.864 5.758 13.020 0.5081 -0.6466 -0.0995 2BGLCN C1 1220 8.127 5.766 12.567 -0.3651 0.4747 -0.3604 2BGLCN H1 1221 8.147 5.857 12.628 -0.8634 0.2174 0.1924 2BGLCN C5 1222 8.229 5.872 12.375 -0.2886 -0.6311 -0.1996 2BGLCN H5 1223 8.232 5.967 12.433 -4.3768 0.0896 -0.8853 2BGLCN O5 1224 8.110 5.796 12.426 -0.1039 -0.0107 0.2479 2BGLCN C2 1225 8.232 5.668 12.572 0.0605 0.0543 0.3779 2BGLCN H2 1226 8.209 5.588 12.499 -1.8803 -0.4739 1.4926 2BGLCN N 1227 8.240 5.614 12.706 0.4416 -0.3179 -0.6425 2BGLCN HN 1228 8.247 5.676 12.784 -0.9167 -0.1227 -0.6496 2BGLCN C 1229 8.233 5.485 12.731 0.0150 -0.1406 0.1848 2BGLCN O 1230 8.209 5.403 12.639 0.1950 0.7225 0.5242 2BGLCN CT 1231 8.269 5.445 12.869 -0.6444 -0.0701 -0.7548 2BGLCN HT1 1232 8.308 5.341 12.874 -2.8173 -0.8816 1.0082 2BGLCN HT2 1233 8.170 5.454 12.918 0.1897 -0.0723 1.0080 2BGLCN HT3 1234 8.336 5.522 12.913 0.4414 0.0316 -2.4732 2BGLCN C3 1235 8.359 5.743 12.535 0.5112 0.0006 0.6007 2BGLCN H3 1236 8.383 5.831 12.599 2.2499 0.6928 -0.9236 2BGLCN O3 1237 8.467 5.649 12.551 -0.7449 0.2471 -0.0681 2BGLCN HO3 1238 8.547 5.699 12.569 -1.0842 1.0837 -0.8236 2BGLCN C4 1239 8.350 5.784 12.393 -0.3755 -1.0302 0.6837 2BGLCN H4 1240 8.333 5.695 12.329 1.0458 0.6456 -2.2154 2BGLCN O4 1241 8.462 5.851 12.341 0.1354 0.0239 0.6903 2BGLCN HO4 1242 8.524 5.863 12.413 2.2586 -1.5127 -0.7989 2BGLCN C6 1243 8.201 5.907 12.232 -0.5361 0.8176 0.4831 2BGLCN H61 1244 8.294 5.917 12.172 -1.2469 -0.5583 -0.9454 2BGLCN H62 1245 8.150 5.818 12.187 0.9699 0.5963 -0.8590 2BGLCN O6 1246 8.133 6.028 12.209 -0.1811 -0.3205 -0.2634 2BGLCN HO6 1247 8.039 6.013 12.224 0.2317 -1.3170 1.5911 3AFUC C1 1248 7.955 5.750 13.122 0.4415 0.3045 -0.4872 3AFUC H1 1249 8.045 5.815 13.109 1.4543 -0.8399 0.5543 3AFUC C5 1250 7.914 5.523 13.169 0.9772 -0.1691 -0.0167 3AFUC H5 1251 7.829 5.531 13.097 -0.7861 1.1686 2.0737 3AFUC O5 1252 8.013 5.618 13.127 0.0962 -0.2962 -0.2983 3AFUC C2 1253 7.883 5.786 13.257 -0.3734 0.4476 0.1110 3AFUC H2 1254 7.963 5.793 13.334 0.2992 -1.3609 -0.3814 3AFUC O2 1255 7.832 5.921 13.255 0.3387 -0.5416 0.2403 3AFUC HO2 1256 7.767 5.928 13.185 -0.3404 -0.7715 0.8376 3AFUC C3 1257 7.789 5.681 13.299 0.8018 -1.3277 0.7923 3AFUC H3 1258 7.707 5.679 13.224 0.2811 0.5905 1.2603 3AFUC O3 1259 7.708 5.716 13.417 -0.4623 0.1011 -0.0872 3AFUC HO3 1260 7.769 5.707 13.490 -0.1735 1.0846 -0.1860 3AFUC C4 1261 7.850 5.551 13.302 0.2229 0.2223 0.5030 3AFUC H4 1262 7.768 5.478 13.315 -0.3030 0.8426 0.7219 3AFUC O4 1263 7.942 5.521 13.403 -0.9942 0.6476 0.3860 3AFUC HO4 1264 8.032 5.545 13.380 0.2552 -1.1442 2.9464 3AFUC C6 1265 7.980 5.395 13.154 -0.5503 0.6174 -0.0216 3AFUC H61 1266 7.992 5.365 13.047 0.2048 0.1090 0.2011 3AFUC H62 1267 7.934 5.313 13.212 1.2762 -1.0168 -0.7631 3AFUC H63 1268 8.086 5.401 13.187 -0.9396 1.6360 1.1350 1DSPA P 1269 4.886 5.056 9.151 -0.0036 -0.2658 -0.4697 1DSPA O13 1270 4.808 5.183 9.127 0.2429 -0.1819 -0.5989 1DSPA O14 1271 4.824 4.923 9.130 -0.3096 -0.4459 -0.2282 1DSPA O12 1272 4.941 5.056 9.308 -0.2089 0.1270 0.1288 1DSPA C12 1273 5.048 5.280 9.295 -0.0450 0.3764 -0.0714 1DSPA H2 1274 5.018 5.308 9.192 3.4063 0.8395 -1.0646 1DSPA O2 1275 5.171 5.220 9.276 0.0766 0.3436 0.3114 1DSPA HO2 1276 5.163 5.152 9.209 3.0957 1.3457 -1.2479 1DSPA C13 1277 5.063 5.411 9.369 0.0714 0.4130 -0.4272 1DSPA H3 1278 4.959 5.451 9.378 0.8697 2.5818 -0.1526 1DSPA OI3 1279 5.124 5.509 9.287 -0.8258 0.3267 0.1735 1DSPA HOI3 1280 5.138 5.474 9.199 0.8371 -0.9128 0.8701 1DSPA C14 1281 5.118 5.398 9.507 -0.8976 0.7040 -0.8889 1DSPA H4 1282 5.227 5.379 9.492 -0.9762 0.0250 -0.6133 1DSPA O4 1283 5.105 5.521 9.587 0.3905 0.0201 -0.1779 1DSPA HO4 1284 5.187 5.565 9.609 -0.7700 1.4141 1.6006 1DSPA C15 1285 5.061 5.282 9.583 -0.5930 -0.3443 -0.3618 1DSPA H5 1286 4.978 5.328 9.640 1.0254 1.2670 0.8119 1DSPA O5 1287 5.152 5.244 9.690 -0.0488 0.3276 0.2336 1DSPA HO5 1288 5.112 5.281 9.769 -2.9088 0.7465 -1.2635 1DSPA C16 1289 5.007 5.156 9.510 -0.1960 0.1423 -0.1953 1DSPA H6 1290 5.097 5.095 9.490 -0.9971 -1.2633 0.3149 1DSPA O6 1291 4.916 5.089 9.597 0.4938 0.6140 -0.4422 1DSPA C11 1292 4.957 5.182 9.367 0.9048 0.3715 -0.6355 1DSPA H1 1293 4.859 5.226 9.396 0.7122 -0.7166 0.4814 1DSPA O11 1294 5.023 5.064 9.071 0.5548 -0.1180 0.2203 1DSPA C1 1295 5.066 4.967 8.976 0.4045 -0.0802 -0.4644 1DSPA HA 1296 5.005 4.875 8.970 0.0950 0.1021 -0.1578 1DSPA HB 1297 5.168 4.942 9.012 -0.5340 -1.5530 1.3188 1DSPA C2 1298 5.089 5.036 8.841 0.6519 -0.4630 -0.3403 1DSPA HS 1299 5.169 5.112 8.855 -2.6689 3.0222 1.4381 1DSPA O21 1300 4.970 5.100 8.801 0.5748 -0.9953 -0.2830 1DSPA C21 1301 4.999 5.205 8.721 -1.1326 0.2749 -0.3943 1DSPA O22 1302 5.113 5.247 8.696 -0.1480 -0.0008 0.2665 1DSPA C22 1303 4.876 5.253 8.662 0.2230 -0.6620 0.6532 1DSPA H2R 1304 4.861 5.353 8.710 0.2354 0.2502 -1.1663 1DSPA H2S 1305 4.793 5.189 8.697 0.1628 -0.5489 0.7192 1DSPA C3 1306 5.150 4.935 8.737 0.5763 -0.1575 0.0541 1DSPA HX 1307 5.068 4.860 8.740 -0.5092 1.0027 0.0161 1DSPA HY 1308 5.240 4.894 8.787 0.2151 -0.4271 0.4891 1DSPA O31 1309 5.169 4.984 8.603 -0.2514 0.2573 0.5054 1DSPA C31 1310 5.286 5.058 8.578 -0.4423 -0.0408 -0.5527 1DSPA O32 1311 5.381 5.066 8.649 -0.1041 -0.3921 -0.1685 1DSPA C32 1312 5.274 5.134 8.451 -0.1665 -0.0499 0.7330 1DSPA H2X 1313 5.249 5.240 8.470 2.9025 1.1150 -0.8497 1DSPA H2Y 1314 5.194 5.086 8.390 -0.8290 -1.8034 2.8789 1DSPA C23 1315 4.896 5.284 8.511 -0.2338 -0.0916 0.1557 1DSPA H3R 1316 4.986 5.346 8.494 -0.6223 -0.0393 -2.0074 1DSPA H3S 1317 4.809 5.346 8.477 -0.3307 -0.7707 -0.8778 1DSPA C24 1318 4.905 5.159 8.420 -0.9776 -0.4253 -0.0273 1DSPA H4R 1319 4.811 5.106 8.448 0.1710 -1.2526 2.4980 1DSPA H4S 1320 4.998 5.112 8.459 0.6326 2.6291 0.1433 1DSPA C25 1321 4.911 5.180 8.273 -0.4997 0.9462 1.3069 1DSPA H5R 1322 4.997 5.247 8.250 -1.0716 2.0014 2.1640 1DSPA H5S 1323 4.826 5.243 8.238 0.2560 1.9037 1.1445 1DSPA C26 1324 4.939 5.056 8.195 0.7103 -0.6415 -0.3550 1DSPA H6R 1325 4.877 4.968 8.223 0.5226 -1.7032 -3.6100 1DSPA H6S 1326 5.041 5.020 8.220 -0.3953 -2.8698 1.3422 1DSPA C27 1327 4.926 5.079 8.040 0.3664 0.0260 -0.8358 1DSPA H7R 1328 4.950 5.185 8.018 -2.1214 0.7704 -0.3491 1DSPA H7S 1329 4.819 5.064 8.012 -0.6972 1.8026 1.8274 1DSPA C28 1330 5.019 4.996 7.963 0.5387 0.3291 -0.3490 1DSPA H8R 1331 4.988 4.890 7.974 1.2138 0.0097 -1.3988 1DSPA H8S 1332 5.123 5.008 8.002 1.2590 0.9213 -2.3254 1DSPA C29 1333 5.018 5.023 7.807 -0.2915 0.1185 -0.1646 1DSPA H9R 1334 5.086 4.958 7.748 1.2927 2.9961 -1.7675 1DSPA H9S 1335 5.064 5.123 7.790 -0.3411 0.1535 -0.0972 1DSPA C210 1336 4.883 5.014 7.739 -0.4123 -0.8467 0.6461 1DSPA H10R 1337 4.816 5.096 7.771 -0.9805 -1.5102 1.1837 1DSPA H10S 1338 4.832 4.922 7.774 -1.6758 -0.9489 -1.2893 1DSPA C211 1339 4.882 5.007 7.585 -0.4134 -0.4769 -0.0443 1DSPA H11R 1340 4.973 4.955 7.548 -0.9993 -0.4000 -1.6657 1DSPA H11S 1341 4.891 5.109 7.540 2.9085 -1.2673 -1.4823 1DSPA C212 1342 4.759 4.941 7.514 -0.5165 0.2489 0.1617 1DSPA H12R 1343 4.674 5.005 7.543 -1.6797 -0.6769 -1.0891 1DSPA H12S 1344 4.747 4.842 7.563 1.6613 -0.6645 -0.9710 1DSPA C213 1345 4.774 4.939 7.357 -0.6964 0.7242 0.3714 1DSPA H13R 1346 4.875 4.899 7.332 0.8126 4.1315 0.4655 1DSPA H13S 1347 4.780 5.044 7.322 -0.3756 0.8819 0.8866 1DSPA C214 1348 4.666 4.863 7.278 -0.0557 -0.9152 0.4104 1DSPA H14R 1349 4.684 4.873 7.168 0.1952 -0.2737 0.5072 1DSPA H14S 1350 4.574 4.918 7.308 0.5292 0.3959 -0.1065 1DSPA C215 1351 4.656 4.713 7.314 -0.0546 -0.3948 0.3585 1DSPA H15R 1352 4.643 4.709 7.424 2.0049 -1.1538 0.6051 1DSPA H15S 1353 4.752 4.661 7.294 -0.0036 0.3633 -1.6556 1DSPA C216 1354 4.550 4.649 7.224 0.0275 0.2204 -0.1445 1DSPA H16R 1355 4.580 4.677 7.120 2.2830 1.7536 0.8467 1DSPA H16S 1356 4.453 4.699 7.247 1.7762 2.2874 3.4431 1DSPA C217 1357 4.544 4.496 7.248 0.4928 -0.3178 -0.1916 1DSPA H17R 1358 4.529 4.484 7.357 1.2092 2.1965 0.2700 1DSPA H17S 1359 4.642 4.455 7.214 -0.5762 -2.0408 -1.3296 1DSPA C218 1360 4.438 4.432 7.164 -0.1575 0.2090 -0.4424 1DSPA H18R 1361 4.341 4.476 7.194 -0.3412 -1.1724 1.1421 1DSPA H18S 1362 4.443 4.324 7.191 -0.0014 0.0402 -1.1205 1DSPA H18T 1363 4.448 4.458 7.057 -2.7212 2.2290 -0.2669 1DSPA C33 1364 5.407 5.115 8.376 -0.5484 -0.0098 -0.2426 1DSPA H3X 1365 5.432 5.008 8.363 1.9393 0.0479 2.6479 1DSPA H3Y 1366 5.487 5.162 8.439 1.3273 -2.2605 -0.8119 1DSPA C34 1367 5.408 5.197 8.247 0.3473 -0.1446 -0.1116 1DSPA H4X 1368 5.391 5.305 8.261 2.9645 0.1500 1.3906 1DSPA H4Y 1369 5.330 5.156 8.179 -1.2836 -2.9917 3.1551 1DSPA C35 1370 5.544 5.189 8.182 -0.1502 0.0800 -0.0363 1DSPA H5X 1371 5.574 5.082 8.181 -2.1793 -0.5284 -0.3568 1DSPA H5Y 1372 5.618 5.228 8.255 0.8994 0.2793 -1.1798 1DSPA C36 1373 5.560 5.252 8.049 0.3928 -0.2168 0.1705 1DSPA H6X 1374 5.668 5.234 8.034 0.0917 -0.6090 -1.8799 1DSPA H6Y 1375 5.537 5.361 8.040 -1.0194 -0.3545 1.5714 1DSPA C37 1376 5.473 5.176 7.941 0.8593 -0.0849 0.3146 1DSPA H7X 1377 5.505 5.225 7.847 2.1136 -0.3979 0.5570 1DSPA H7Y 1378 5.365 5.197 7.954 1.0523 1.1035 0.1338 1DSPA C38 1379 5.491 5.021 7.920 0.1920 -0.3940 -0.2401 1DSPA H8X 1380 5.449 4.972 8.011 -1.0743 -0.2444 -0.7248 1DSPA H8Y 1381 5.599 4.997 7.920 0.5746 1.1962 -0.9856 1DSPA C39 1382 5.416 4.967 7.800 0.5020 0.5052 -0.3476 1DSPA H9X 1383 5.455 5.020 7.710 -0.0693 0.4923 -0.6064 1DSPA H9Y 1384 5.311 4.990 7.828 0.3186 -1.7949 1.1420 1DSPA C310 1385 5.438 4.819 7.761 -0.0623 0.3220 -0.2188 1DSPA H10X 1386 5.356 4.759 7.806 -0.9977 -0.0253 -2.2632 1DSPA H10Y 1387 5.536 4.781 7.797 -0.0910 -2.6416 -2.8286 1DSPA C311 1388 5.423 4.784 7.607 0.0638 -0.0352 -0.0542 1DSPA H11X 1389 5.513 4.826 7.558 -1.6444 2.0424 -1.6473 1DSPA H11Y 1390 5.334 4.831 7.560 0.4257 0.1058 -0.6053 1DSPA C312 1391 5.422 4.634 7.582 -0.0958 0.0583 -0.3549 1DSPA H12X 1392 5.328 4.584 7.613 0.6053 -1.0513 0.0575 1DSPA H12Y 1393 5.502 4.582 7.640 2.1333 3.7699 0.2359 1DSPA C313 1394 5.439 4.601 7.431 -0.1963 -0.8993 0.2055 1DSPA H13X 1395 5.370 4.665 7.373 1.2253 0.3213 -0.2225 1DSPA H13Y 1396 5.401 4.496 7.423 0.7079 -1.0913 -2.8405 1DSPA C314 1397 5.586 4.608 7.385 0.4991 0.0134 0.0726 1DSPA H14X 1398 5.624 4.712 7.376 0.7701 -0.1703 -1.0553 1DSPA H14Y 1399 5.586 4.574 7.279 0.7798 0.2739 -0.0138 1DSPA C315 1400 5.688 4.522 7.467 0.1036 -0.5741 -0.0642 1DSPA H15X 1401 5.642 4.431 7.512 -2.3073 1.0743 1.0315 1DSPA H15Y 1402 5.729 4.583 7.550 2.1851 -2.1341 0.1126 1DSPA C316 1403 5.795 4.472 7.370 -0.2117 -0.4153 0.6572 1DSPA H16X 1404 5.843 4.561 7.323 -0.8302 -0.9369 -1.0517 1DSPA H16Y 1405 5.757 4.412 7.285 -0.0107 2.1924 -1.4162 1DSPA C317 1406 5.918 4.395 7.436 -0.1762 -0.3647 0.0328 1DSPA H17X 1407 5.874 4.300 7.475 -0.2723 -0.5452 -0.4977 1DSPA H17Y 1408 5.954 4.458 7.520 3.9731 -0.2945 -1.5896 1DSPA C318 1409 6.043 4.377 7.338 0.2646 0.1357 0.0270 1DSPA H18X 1410 6.010 4.341 7.239 1.5212 0.2051 -0.4318 1DSPA H18Y 1411 6.107 4.304 7.391 0.7913 0.9304 0.5053 1DSPA H18Z 1412 6.104 4.469 7.334 0.5043 0.0863 1.7296 2AGLCN C1 1413 4.926 4.959 9.640 -0.6188 -0.4667 -0.2367 2AGLCN H1 1414 4.988 4.898 9.570 0.7721 -1.4259 1.7169 2AGLCN C5 1415 4.914 5.014 9.872 0.8558 -0.3260 1.3088 2AGLCN H5 1416 4.913 5.121 9.842 -0.1256 -0.5569 0.4742 2AGLCN O5 1417 4.988 4.952 9.770 -0.6711 0.8321 -0.1603 2AGLCN C2 1418 4.796 4.886 9.639 0.3156 -0.1544 0.4713 2AGLCN H2 1419 4.816 4.780 9.666 -0.1365 0.3749 3.2326 2AGLCN N 1420 4.725 4.880 9.512 0.2299 0.2392 0.4680 2AGLCN HN1 1421 4.798 4.847 9.445 -1.0180 -0.9947 -0.3415 2AGLCN HN2 1422 4.683 4.969 9.480 1.4202 -0.5808 -4.1091 2AGLCN HN3 1423 4.650 4.808 9.512 -0.8891 1.3568 -0.2417 2AGLCN C3 1424 4.703 4.952 9.742 0.1119 -0.1650 0.3497 2AGLCN H3 1425 4.685 5.057 9.709 -0.3279 0.0540 1.2621 2AGLCN O3 1426 4.580 4.888 9.756 -0.1951 0.1079 0.2873 2AGLCN HO3 1427 4.518 4.934 9.698 -0.2234 0.6766 0.7650 2AGLCN C4 1428 4.770 4.957 9.878 -0.4702 0.5538 -0.1944 2AGLCN H4 1429 4.769 4.856 9.925 -1.9589 0.4742 -0.3573 2AGLCN O4 1430 4.704 5.052 9.970 0.1190 0.0859 0.5274 2AGLCN C6 1431 4.996 5.021 9.999 0.4082 -0.3092 -0.2656 2AGLCN H61 1432 4.942 5.101 10.054 -0.0573 -0.1411 -0.9479 2AGLCN H62 1433 5.097 5.058 9.970 -0.2668 0.6658 -1.4764 2AGLCN O6 1434 4.990 4.906 10.087 0.1915 0.0877 0.6545 2AGLCN HO6 1435 4.997 4.825 10.036 4.9092 -0.1396 1.1820 3AMAN C1 1436 4.587 4.999 10.036 0.2155 -0.0188 -0.3674 3AMAN H1 1437 4.528 4.930 9.972 0.4145 0.1233 -0.7077 3AMAN C5 1438 4.696 4.993 10.252 -0.1330 -0.0154 -0.0195 3AMAN H5 1439 4.793 5.036 10.219 0.3723 0.3894 1.8627 3AMAN O5 1440 4.616 4.924 10.156 0.0452 0.1548 -0.1602 3AMAN C2 1441 4.499 5.111 10.091 0.2324 -0.2831 0.8103 3AMAN H2 1442 4.480 5.175 10.002 -0.2689 -1.3036 0.1710 3AMAN O2 1443 4.371 5.071 10.148 0.1772 0.2841 -0.3414 3AMAN O2A 1444 4.247 5.098 9.933 0.6872 -0.1818 -0.2845 3AMAN O2C 1445 4.305 4.864 10.027 -0.1263 0.3572 -0.7381 3AMAN N2 1446 4.065 4.922 10.415 0.3517 0.5354 -0.4390 3AMAN HN21 1447 4.068 4.871 10.505 -0.2981 2.3535 0.6535 3AMAN HN22 1448 4.088 4.848 10.345 2.2571 0.3341 0.3594 3AMAN HN23 1449 3.963 4.941 10.402 0.2155 -1.5876 -3.6991 3AMAN C25 1450 4.152 5.038 10.388 0.7355 0.7526 0.4253 3AMAN H25A 1451 4.256 5.002 10.388 0.3041 -0.5488 0.0023 3AMAN H25B 1452 4.138 5.107 10.473 -0.5260 -1.5224 2.1957 3AMAN C24 1453 4.106 5.101 10.254 1.4801 0.6552 0.0829 3AMAN H24A 1454 4.149 5.200 10.227 0.1697 1.0855 -0.4974 3AMAN H24B 1455 4.003 5.140 10.262 0.7881 -0.9621 -0.5859 3AMAN O2B 1456 4.113 5.005 10.142 0.4749 0.1541 -0.3203 3AMAN P2A 1457 4.257 5.004 10.052 -0.5042 -0.3583 0.5820 3AMAN C3 1458 4.567 5.195 10.195 -0.0149 -0.6574 -0.7620 3AMAN H3 1459 4.661 5.236 10.152 0.6128 1.7436 2.5437 3AMAN O3 1460 4.500 5.312 10.244 0.5954 -0.0604 0.2176 3AMAN HO3 1461 4.562 5.342 10.312 -0.1349 -1.4237 1.5640 3AMAN C4 1462 4.609 5.108 10.309 0.3790 -0.2987 0.0181 3AMAN H4 1463 4.524 5.060 10.363 0.8790 0.1984 1.2894 3AMAN O4 1464 4.679 5.179 10.412 0.2277 0.0456 0.1237 3AMAN HO4 1465 4.768 5.209 10.392 -0.7409 4.7273 1.6076 3AMAN C6 1466 4.729 4.881 10.353 -0.0278 0.0266 0.0746 3AMAN H61 1467 4.796 4.918 10.433 1.3210 -0.7907 -0.6353 3AMAN H62 1468 4.784 4.803 10.296 0.7893 0.7609 -0.1630 3AMAN O6 1469 4.614 4.825 10.415 0.1299 0.4987 0.4603 4AMAN C1 1470 4.645 4.746 10.521 -0.3200 0.2030 -0.3594 4AMAN H1 1471 4.717 4.665 10.497 -1.0900 -1.4611 2.5147 4AMAN C5 1472 4.631 4.919 10.681 -0.2308 -0.4721 0.2336 4AMAN H5 1473 4.611 4.997 10.605 -0.5263 0.0576 0.8439 4AMAN O5 1474 4.711 4.815 10.630 -0.2657 -0.3295 0.5563 4AMAN C2 1475 4.508 4.685 10.559 -0.6081 -0.1407 -0.1419 4AMAN H2 1476 4.472 4.640 10.465 0.3556 1.0349 -1.1022 4AMAN O2 1477 4.506 4.583 10.658 -0.1093 -0.3832 0.6534 4AMAN C3 1478 4.421 4.797 10.597 0.4591 0.0906 0.5220 4AMAN H3 1479 4.409 4.876 10.520 0.9503 -1.1150 -0.8327 4AMAN O3 1480 4.285 4.740 10.625 0.0571 0.0943 -0.2411 4AMAN HO3 1481 4.298 4.706 10.713 3.4979 1.0600 -0.2062 4AMAN C4 1482 4.487 4.872 10.719 -0.2133 0.7617 0.0796 4AMAN H4 1483 4.493 4.797 10.800 -1.0308 -0.1742 -0.6982 4AMAN O4 1484 4.407 4.989 10.765 -0.3647 0.5508 0.1358 4AMAN HO4 1485 4.409 5.000 10.860 -1.2590 0.0292 0.2255 4AMAN C6 1486 4.716 4.965 10.800 -0.2815 0.2050 -0.1639 4AMAN H61 1487 4.736 4.876 10.864 -0.8601 0.3157 0.1804 4AMAN H62 1488 4.647 5.023 10.865 0.6269 1.7500 -0.5324 4AMAN O6 1489 4.832 5.042 10.761 -0.0216 -0.4966 -0.4904 4AMAN HO6 1490 4.906 4.982 10.749 0.5000 0.3245 -1.5007 5AMAN C1 1491 4.581 4.468 10.626 -0.0381 0.2019 -0.2571 5AMAN H1 1492 4.565 4.446 10.518 -2.0481 -0.6760 0.1890 5AMAN C5 1493 4.744 4.524 10.794 -0.3775 0.2390 0.9273 5AMAN H5 1494 4.681 4.613 10.816 -1.3940 0.0389 -0.9771 5AMAN O5 1495 4.720 4.488 10.655 -0.1393 -0.1996 0.1135 5AMAN C2 1496 4.531 4.349 10.708 0.2770 -0.7039 -0.8400 5AMAN H2 1497 4.423 4.350 10.681 0.0714 -0.6438 -0.0476 5AMAN O2 1498 4.580 4.220 10.672 0.4709 -0.3224 -0.2891 5AMAN HO2 1499 4.506 4.160 10.687 -0.4942 0.6718 -0.8768 5AMAN C3 1500 4.552 4.366 10.857 -0.0627 -0.4811 0.0836 5AMAN H3 1501 4.487 4.455 10.874 -1.0965 -0.8930 -1.4378 5AMAN O3 1502 4.499 4.269 10.940 -0.1120 0.2988 0.2181 5AMAN HO3 1503 4.546 4.282 11.023 2.5728 -1.1753 -0.9742 5AMAN C4 1504 4.696 4.409 10.889 0.1461 -0.0992 -0.0973 5AMAN H4 1505 4.771 4.329 10.871 0.7372 0.8446 -2.1259 5AMAN O4 1506 4.701 4.451 11.027 0.2413 -0.8125 0.0316 5AMAN HO4 1507 4.648 4.529 11.045 -1.0716 -2.1346 2.3320 5AMAN C6 1508 4.889 4.571 10.814 0.2254 0.1068 0.3886 5AMAN H61 1509 4.893 4.640 10.901 1.5116 1.2732 -0.5550 5AMAN H62 1510 4.905 4.639 10.728 -0.0068 2.8609 2.4121 5AMAN O6 1511 4.982 4.456 10.822 -0.0338 -0.0828 -0.2211 5AMAN O6A 1512 5.226 4.370 10.807 -0.8365 -0.1917 -0.0200 5AMAN O6C 1513 5.182 4.623 10.822 0.0655 0.4090 0.5755 5AMAN N6 1514 5.158 4.791 11.224 -0.2321 0.2898 -0.0929 5AMAN HN63 1515 5.168 4.784 11.323 -2.6269 0.6326 0.2281 5AMAN C65 1516 5.210 4.673 11.155 0.2719 -0.2154 0.6310 5AMAN H65A 1517 5.281 4.624 11.225 0.1247 -3.9914 -1.5859 5AMAN H65B 1518 5.274 4.699 11.068 0.8367 1.6558 1.5639 5AMAN C64 1519 5.104 4.582 11.114 0.2698 0.6783 -0.6329 5AMAN H64A 1520 5.013 4.629 11.072 -1.6201 -1.6983 0.4956 5AMAN H64B 1521 5.076 4.541 11.214 0.4292 1.1589 -0.3890 5AMAN O6B 1522 5.158 4.481 11.026 -0.4609 0.5887 -0.1445 5AMAN P6A 1523 5.141 4.483 10.868 -0.0502 -0.1358 -0.3200 78DOPC N 1524 5.463 5.422 9.135 0.1179 -0.9269 -0.2247 78DOPC C12 1525 5.388 5.416 9.004 0.6405 0.3117 -0.3396 78DOPC H12A 1526 5.408 5.325 8.949 -0.6082 0.7531 -1.5865 78DOPC H12B 1527 5.434 5.485 8.934 -0.7826 1.3974 -0.2423 78DOPC C13 1528 5.610 5.416 9.112 0.6626 0.4665 0.0890 78DOPC H13A 1529 5.667 5.416 9.203 1.0866 2.0833 -0.1569 78DOPC H13B 1530 5.639 5.321 9.069 0.5807 0.3833 0.2176 78DOPC H13C 1531 5.640 5.488 9.038 0.5283 1.4271 0.9619 78DOPC C14 1532 5.438 5.309 9.226 0.5841 -0.4366 -0.0437 78DOPC H14A 1533 5.465 5.215 9.180 1.9051 0.3013 -0.8700 78DOPC H14B 1534 5.494 5.312 9.318 -1.0973 -0.8616 1.0242 78DOPC H14C 1535 5.335 5.327 9.255 0.2257 2.5146 -2.5539 78DOPC C15 1536 5.440 5.549 9.217 -0.3879 0.7318 0.7155 78DOPC H15A 1537 5.495 5.549 9.309 -1.8220 1.5085 1.6088 78DOPC H15B 1538 5.338 5.532 9.249 0.2426 -1.9423 1.5857 78DOPC H15C 1539 5.444 5.641 9.160 0.2516 0.1243 -0.2629 78DOPC C11 1540 5.236 5.440 9.012 0.1440 0.5517 -0.1516 78DOPC H11A 1541 5.170 5.395 8.935 0.0721 2.1258 -1.0277 78DOPC H11B 1542 5.214 5.380 9.103 0.3741 1.1496 0.3019 78DOPC P 1543 5.235 5.688 8.939 -0.5501 -0.2819 0.1635 78DOPC O13 1544 5.377 5.716 8.970 -0.1760 -0.2763 0.1945 78DOPC O14 1545 5.153 5.810 8.958 0.1339 0.4136 0.4569 78DOPC O12 1546 5.193 5.575 9.042 -0.8034 0.0668 -0.2569 78DOPC O11 1547 5.214 5.636 8.792 -0.1214 -0.0859 -0.7506 78DOPC C1 1548 5.079 5.623 8.743 -0.3180 -0.0660 -0.3587 78DOPC HA 1549 5.012 5.590 8.825 -0.9214 -1.4954 -1.3760 78DOPC HB 1550 5.064 5.543 8.667 1.3509 -1.1581 0.4041 78DOPC C2 1551 5.027 5.752 8.686 0.4583 -0.4887 0.3376 78DOPC HS 1552 5.025 5.830 8.766 0.8420 -1.2936 1.1523 78DOPC O21 1553 4.896 5.720 8.636 1.0880 -0.0725 0.4481 78DOPC C21 1554 4.799 5.760 8.712 -0.1151 -0.0015 -0.3744 78DOPC O22 1555 4.808 5.809 8.822 -0.3013 0.3428 0.0442 78DOPC C22 1556 4.671 5.736 8.633 -0.4986 -0.2247 -0.3810 78DOPC H2R 1557 4.609 5.695 8.716 -0.6163 1.8130 0.6208 78DOPC H2S 1558 4.692 5.653 8.563 3.4200 -0.4784 0.8516 78DOPC C3 1559 5.112 5.792 8.564 0.1362 -0.3782 0.1178 78DOPC HX 1560 5.206 5.845 8.591 -0.2884 -0.2603 1.4574 78DOPC HY 1561 5.044 5.856 8.503 0.6884 -0.0222 -0.1293 78DOPC O31 1562 5.138 5.666 8.495 0.0314 0.2324 -0.2583 78DOPC C31 1563 5.196 5.697 8.371 -0.7805 0.0046 -0.1451 78DOPC O32 1564 5.215 5.811 8.341 0.4781 -0.0228 0.1242 78DOPC C32 1565 5.224 5.572 8.277 -0.2507 -0.4991 0.5564 78DOPC H2X 1566 5.330 5.580 8.245 -0.3240 1.4289 0.6483 78DOPC H2Y 1567 5.206 5.487 8.346 1.9869 0.2824 2.2256 78DOPC C23 1568 4.641 5.869 8.564 0.3542 -1.2950 -0.1612 78DOPC H3R 1569 4.675 5.954 8.628 -1.3556 0.3352 -1.3216 78DOPC H3S 1570 4.532 5.869 8.546 0.3606 -1.3727 -0.1975 78DOPC C24 1571 4.712 5.893 8.431 0.2115 1.1912 0.5769 78DOPC H4R 1572 4.670 5.824 8.354 1.7504 1.1632 -0.2689 78DOPC H4S 1573 4.818 5.860 8.440 -0.4827 -0.8401 1.9365 78DOPC C25 1574 4.701 6.037 8.379 -0.2767 0.0005 -0.3340 78DOPC H5R 1575 4.716 6.111 8.461 -1.8202 0.1045 -0.1163 78DOPC H5S 1576 4.597 6.048 8.341 -0.0834 2.6711 -0.2817 78DOPC C26 1577 4.790 6.076 8.271 -0.1033 0.3892 0.6824 78DOPC H6R 1578 4.895 6.051 8.297 -0.6115 -3.3393 -0.3782 78DOPC H6S 1579 4.788 6.187 8.257 -3.3361 0.2079 -1.1157 78DOPC C27 1580 4.746 6.006 8.136 0.1768 -0.1385 -0.2576 78DOPC H7R 1581 4.654 6.062 8.107 -0.4260 1.6596 4.3406 78DOPC H7S 1582 4.726 5.898 8.148 0.3632 0.0234 1.8531 78DOPC C28 1583 4.849 6.027 8.026 0.0548 0.8277 0.0911 78DOPC H8R 1584 4.862 6.135 8.006 -1.5464 0.9940 -0.2170 78DOPC H8S 1585 4.796 5.994 7.934 -0.4008 0.2590 0.5497 78DOPC C29 1586 4.986 5.964 8.037 0.5139 0.0624 0.8525 78DOPC H9R 1587 4.988 5.858 8.066 -0.4642 -0.6808 -1.5577 78DOPC C210 1588 5.101 6.033 8.040 0.0265 0.1883 0.5202 78DOPC H10R 1589 5.190 5.973 8.063 1.1526 0.7393 -2.0824 78DOPC C211 1590 5.129 6.180 8.032 0.2307 0.0141 -0.6672 78DOPC H11R 1591 5.202 6.193 8.115 0.2070 -1.8115 -0.3349 78DOPC H11S 1592 5.049 6.247 8.072 1.4381 1.4182 -0.4865 78DOPC C212 1593 5.177 6.234 7.897 -0.0030 -0.5865 0.1705 78DOPC H12R 1594 5.264 6.180 7.854 0.5176 0.3998 -0.0499 78DOPC H12S 1595 5.213 6.338 7.911 2.7378 -1.5807 1.2047 78DOPC C213 1596 5.064 6.233 7.796 -0.6572 0.3267 -0.1971 78DOPC H13R 1597 4.980 6.296 7.833 -0.2445 0.9685 -0.3334 78DOPC H13S 1598 5.025 6.132 7.770 -1.0960 0.3161 0.4726 78DOPC C214 1599 5.112 6.307 7.665 -0.4703 0.1959 0.0636 78DOPC H14R 1600 5.215 6.277 7.634 0.1104 2.0181 0.1146 78DOPC H14S 1601 5.121 6.416 7.684 2.1606 1.5859 -6.3379 78DOPC C215 1602 5.013 6.303 7.550 -0.6007 0.3961 0.3203 78DOPC H15R 1603 4.918 6.343 7.591 -0.5653 0.6492 0.1556 78DOPC H15S 1604 4.997 6.196 7.523 0.6269 -0.4292 2.5656 78DOPC C216 1605 5.053 6.382 7.424 -1.0334 0.1292 0.0470 78DOPC H16R 1606 5.089 6.480 7.462 1.3267 -0.0326 -1.5246 78DOPC H16S 1607 4.960 6.404 7.368 -1.6335 1.5889 1.5644 78DOPC C217 1608 5.168 6.335 7.337 -0.1093 1.0631 0.2959 78DOPC H17R 1609 5.259 6.354 7.397 -0.5051 0.6614 1.0402 78DOPC H17S 1610 5.183 6.399 7.247 1.4963 -1.0900 -1.0738 78DOPC C218 1611 5.168 6.185 7.310 -0.1640 -0.0580 -0.7926 78DOPC H18R 1612 5.235 6.145 7.230 -0.0764 -0.5189 -0.4926 78DOPC H18S 1613 5.072 6.146 7.270 0.0592 0.6455 -2.0887 78DOPC H18T 1614 5.212 6.124 7.392 3.2297 0.0288 -2.3557 78DOPC C33 1615 5.144 5.556 8.147 0.1031 0.6932 -0.0546 78DOPC H3X 1616 5.149 5.651 8.089 -3.7274 1.1654 0.1071 78DOPC H3Y 1617 5.036 5.552 8.173 0.0822 0.2007 -0.2036 78DOPC C34 1618 5.185 5.441 8.055 0.6906 -0.3056 0.0874 78DOPC H4X 1619 5.168 5.350 8.116 -1.0887 0.6417 1.1052 78DOPC H4Y 1620 5.295 5.454 8.040 0.7426 0.5906 1.0833 78DOPC C35 1621 5.100 5.431 7.922 -0.5918 -0.4715 0.1905 78DOPC H5X 1622 5.033 5.517 7.903 -1.1046 -0.7449 0.7266 78DOPC H5Y 1623 5.030 5.344 7.921 -0.0366 -0.9349 -0.7096 78DOPC C36 1624 5.190 5.416 7.798 0.2820 0.6449 -0.6677 78DOPC H6X 1625 5.259 5.502 7.789 1.8553 -0.2119 2.0339 78DOPC H6Y 1626 5.254 5.326 7.812 0.2692 0.9326 1.4202 78DOPC C37 1627 5.109 5.423 7.669 -0.8953 -0.1420 -0.0382 78DOPC H7X 1628 5.018 5.359 7.675 -1.4707 0.5483 -1.0941 78DOPC H7Y 1629 5.058 5.521 7.676 1.2993 1.1105 -0.6907 78DOPC C38 1630 5.180 5.386 7.534 0.2219 -0.5371 0.0371 78DOPC H8X 1631 5.103 5.379 7.455 -1.5639 1.3056 1.5003 78DOPC H8Y 1632 5.241 5.294 7.531 1.3276 0.1849 -0.5176 78DOPC C39 1633 5.264 5.503 7.489 0.0998 0.0804 -0.4825 78DOPC H9X 1634 5.207 5.593 7.458 2.5082 1.5607 -0.8636 78DOPC C310 1635 5.397 5.502 7.496 -0.0662 0.7682 0.3958 78DOPC H10X 1636 5.451 5.589 7.456 -0.5980 1.2947 0.8089 78DOPC C311 1637 5.493 5.394 7.540 -0.0085 0.0854 -0.4063 78DOPC H11X 1638 5.445 5.303 7.584 0.7441 0.7608 1.9334 78DOPC H11Y 1639 5.561 5.433 7.618 0.4288 1.2290 -1.3406 78DOPC C312 1640 5.572 5.337 7.414 0.2418 0.3266 0.1367 78DOPC H12X 1641 5.671 5.296 7.443 -0.6652 -0.8943 1.6460 78DOPC H12Y 1642 5.594 5.409 7.333 1.2221 -0.2302 -0.1087 78DOPC C313 1643 5.488 5.229 7.345 -0.5805 -0.1826 0.1856 78DOPC H13X 1644 5.440 5.159 7.417 0.1413 -2.4079 -1.3824 78DOPC H13Y 1645 5.408 5.270 7.280 0.2858 0.0596 -0.7522 78DOPC C314 1646 5.580 5.139 7.269 -0.3548 0.1312 -0.0630 78DOPC H14X 1647 5.612 5.200 7.182 1.9624 -0.3706 0.3585 78DOPC H14Y 1648 5.666 5.112 7.335 -1.5567 -1.9519 0.7731 78DOPC C315 1649 5.515 5.019 7.208 -0.0825 -0.1212 -0.2013 78DOPC H15X 1650 5.430 5.055 7.147 -0.0681 1.1824 0.5132 78DOPC H15Y 1651 5.476 4.952 7.287 -3.3890 2.4936 0.5774 78DOPC C316 1652 5.603 4.931 7.117 -0.0856 -0.6272 -0.4700 78DOPC H16X 1653 5.692 4.894 7.173 -0.1806 1.5968 1.2733 78DOPC H16Y 1654 5.545 4.847 7.074 1.6720 -2.9114 1.3480 78DOPC C317 1655 5.658 4.999 6.985 -0.9027 0.5122 -0.4979 78DOPC H17X 1656 5.735 5.076 7.006 -0.5481 0.8366 -2.7133 78DOPC H17Y 1657 5.699 4.912 6.929 -0.1561 0.5315 0.0084 78DOPC C318 1658 5.554 5.059 6.890 -0.6368 -0.1804 0.2568 78DOPC H18X 1659 5.490 5.137 6.935 -0.2020 -0.2670 1.0610 78DOPC H18Y 1660 5.606 5.113 6.808 1.8627 0.8320 2.3572 78DOPC H18Z 1661 5.493 4.977 6.846 0.3934 -1.4307 1.0714 79DOPC N 1662 4.982 3.992 9.404 -0.5646 0.4910 -0.0893 79DOPC C12 1663 5.122 3.957 9.455 -0.1004 0.3952 0.0674 79DOPC H12A 1664 5.101 3.882 9.530 -0.7033 -0.9876 -1.4159 79DOPC H12B 1665 5.153 4.044 9.510 0.7585 -0.9522 1.8102 79DOPC C13 1666 4.995 4.085 9.292 0.3875 0.0591 0.8927 79DOPC H13A 1667 5.052 4.176 9.307 -2.1837 1.7260 1.1225 79DOPC H13B 1668 5.042 4.039 9.206 0.2844 -0.5927 1.1806 79DOPC H13C 1669 4.899 4.121 9.257 0.2606 -1.6290 -0.6441 79DOPC C14 1670 4.917 4.061 9.517 -0.5890 0.0448 0.0249 79DOPC H14A 1671 4.969 4.156 9.519 -0.7552 0.2504 -2.3474 79DOPC H14B 1672 4.811 4.078 9.503 -0.2309 0.1853 -3.1985 79DOPC H14C 1673 4.938 4.001 9.604 0.2450 -0.8488 -0.7670 79DOPC C15 1674 4.904 3.870 9.362 -0.2217 -0.7269 -0.8742 79DOPC H15A 1675 4.874 3.822 9.454 -3.5192 -1.5352 -2.2118 79DOPC H15B 1676 4.967 3.808 9.300 -0.4171 -0.3486 -1.4600 79DOPC H15C 1677 4.809 3.891 9.314 -0.2794 -0.9132 -0.8440 79DOPC C11 1678 5.235 3.909 9.352 0.0512 -0.4758 0.0515 79DOPC H11A 1679 5.254 4.003 9.295 0.5790 -1.7283 -1.9503 79DOPC H11B 1680 5.330 3.878 9.400 0.1510 -0.9333 -0.4392 79DOPC P 1681 5.219 3.806 9.112 -0.2219 -0.2450 -0.0024 79DOPC O13 1682 5.159 3.682 9.061 0.3296 0.2661 -0.1840 79DOPC O14 1683 5.368 3.823 9.100 0.8039 0.2889 -0.4256 79DOPC O12 1684 5.183 3.809 9.264 -0.3574 -0.1935 0.1691 79DOPC O11 1685 5.142 3.936 9.064 -0.8703 -0.1333 -0.3849 79DOPC C1 1686 5.031 3.924 8.979 0.4884 0.4477 0.2515 79DOPC HA 1687 4.954 3.997 9.013 0.2051 -0.1683 0.9658 79DOPC HB 1688 4.986 3.823 8.993 3.1521 -0.7495 0.8161 79DOPC C2 1689 5.061 3.939 8.823 0.3073 0.1888 -0.4916 79DOPC HS 1690 4.965 3.918 8.771 0.0266 -0.2269 0.1832 79DOPC O21 1691 5.168 3.852 8.769 -0.6625 -0.2954 -0.0334 79DOPC C21 1692 5.124 3.727 8.749 -0.3819 -0.4318 -0.8522 79DOPC O22 1693 5.009 3.688 8.761 0.2432 -0.3666 -0.3289 79DOPC C22 1694 5.239 3.639 8.702 0.0521 -0.6266 -0.4252 79DOPC H2R 1695 5.267 3.579 8.791 -0.5983 -1.1674 -0.5770 79DOPC H2S 1696 5.332 3.697 8.683 -0.1391 -0.8385 -2.1659 79DOPC C3 1697 5.103 4.085 8.795 -0.5417 0.1082 0.0355 79DOPC HX 1698 5.200 4.086 8.849 -0.4351 -1.9816 -0.0238 79DOPC HY 1699 5.040 4.161 8.845 0.5128 -0.0384 1.6567 79DOPC O31 1700 5.124 4.108 8.657 -0.5322 0.2887 -0.7890 79DOPC C31 1701 5.009 4.146 8.601 -0.2227 -0.7437 -0.1850 79DOPC O32 1702 4.901 4.157 8.660 -0.4081 0.4293 0.3956 79DOPC C32 1703 5.041 4.186 8.463 -0.0203 0.9502 0.0321 79DOPC H2X 1704 5.089 4.287 8.463 1.6807 0.1682 -0.3896 79DOPC H2Y 1705 5.136 4.134 8.436 -0.7559 -0.1205 -0.5377 79DOPC C23 1706 5.207 3.551 8.584 0.4680 -0.4864 0.3470 79DOPC H3R 1707 5.125 3.584 8.517 1.1940 -0.0316 -0.3257 79DOPC H3S 1708 5.162 3.456 8.620 -2.1502 1.0414 1.4062 79DOPC C24 1709 5.328 3.526 8.499 0.0062 -0.0766 0.2895 79DOPC H4R 1710 5.412 3.499 8.566 -0.0143 1.0886 0.7987 79DOPC H4S 1711 5.357 3.621 8.449 1.4006 -0.5218 0.2145 79DOPC C25 1712 5.312 3.412 8.395 0.9109 -0.0066 0.0729 79DOPC H5R 1713 5.232 3.456 8.332 0.2545 -1.3963 -0.0984 79DOPC H5S 1714 5.286 3.317 8.448 0.8062 0.4250 0.8124 79DOPC C26 1715 5.434 3.397 8.307 0.2682 0.0338 0.1803 79DOPC H6R 1716 5.522 3.391 8.375 1.2782 -0.3090 -1.1174 79DOPC H6S 1717 5.446 3.494 8.255 -2.7529 1.2007 1.4133 79DOPC C27 1718 5.426 3.277 8.210 0.4902 -0.6278 0.0215 79DOPC H7R 1719 5.326 3.279 8.162 -0.3233 2.2166 1.5709 79DOPC H7S 1720 5.436 3.189 8.277 1.6244 0.3139 1.1457 79DOPC C28 1721 5.537 3.283 8.105 -0.0464 0.4089 -0.2111 79DOPC H8R 1722 5.640 3.293 8.147 1.1072 -2.2040 -2.1344 79DOPC H8S 1723 5.507 3.374 8.049 -0.5934 0.7128 0.5625 79DOPC C29 1724 5.537 3.159 8.020 0.4205 0.5970 -0.6122 79DOPC H9R 1725 5.545 3.062 8.071 -1.4819 0.5901 -0.2523 79DOPC C210 1726 5.506 3.157 7.888 0.1603 -0.2049 -0.5097 79DOPC H10R 1727 5.518 3.058 7.841 -1.1608 -0.5234 -0.2157 79DOPC C211 1728 5.505 3.276 7.796 -0.0446 -0.2967 -0.0348 79DOPC H11R 1729 5.583 3.240 7.726 -0.9995 -0.3035 -1.1276 79DOPC H11S 1730 5.549 3.368 7.841 -1.2857 -0.0373 0.7323 79DOPC C212 1731 5.383 3.301 7.711 -0.0216 -0.2466 0.2495 79DOPC H12R 1732 5.349 3.214 7.652 -0.0222 -0.7106 0.9206 79DOPC H12S 1733 5.414 3.374 7.634 0.3518 0.6988 1.2622 79DOPC C213 1734 5.270 3.360 7.799 0.4044 0.4714 0.2364 79DOPC H13R 1735 5.248 3.289 7.882 0.9431 -0.9114 -0.7644 79DOPC H13S 1736 5.174 3.368 7.743 -0.1912 2.1149 1.4055 79DOPC C214 1737 5.297 3.499 7.852 -0.2131 -0.5482 0.0922 79DOPC H14R 1738 5.327 3.573 7.774 1.7217 1.2859 2.4390 79DOPC H14S 1739 5.381 3.500 7.924 0.7067 1.3571 -0.9232 79DOPC C215 1740 5.177 3.549 7.936 -0.1126 -0.5556 0.0256 79DOPC H15R 1741 5.149 3.473 8.013 -1.0324 -0.9025 -0.6253 79DOPC H15S 1742 5.083 3.576 7.884 -0.9800 -1.7922 0.8786 79DOPC C216 1743 5.213 3.675 8.023 -1.1735 0.4981 -0.2249 79DOPC H16R 1744 5.208 3.764 7.957 -1.4009 1.3433 0.9099 79DOPC H16S 1745 5.317 3.680 8.063 -1.1806 0.6968 -0.2323 79DOPC C217 1746 5.111 3.694 8.128 0.4038 -0.0393 0.2090 79DOPC H17R 1747 5.084 3.600 8.180 -1.0807 -0.2273 -0.8451 79DOPC H17S 1748 5.017 3.731 8.082 1.4652 1.3785 -0.9267 79DOPC C218 1749 5.157 3.794 8.235 -0.3043 -0.2096 -0.3480 79DOPC H18R 1750 5.088 3.807 8.321 0.6571 0.4828 0.3393 79DOPC H18S 1751 5.182 3.890 8.185 0.4346 -0.2528 -0.0686 79DOPC H18T 1752 5.250 3.756 8.282 0.2041 0.5230 -0.7316 79DOPC C33 1753 4.943 4.172 8.347 0.0437 -0.3132 0.0096 79DOPC H3X 1754 4.841 4.200 8.379 0.0506 0.0833 -0.3009 79DOPC H3Y 1755 4.943 4.067 8.311 2.7928 0.2103 -1.8127 79DOPC C34 1756 4.980 4.265 8.232 -0.4809 0.8204 0.0979 79DOPC H4X 1757 5.057 4.223 8.164 -1.2137 1.7538 -1.3720 79DOPC H4Y 1758 5.022 4.358 8.276 0.3416 -0.1298 1.3875 79DOPC C35 1759 4.857 4.299 8.148 -0.2744 0.4324 0.1071 79DOPC H5X 1760 4.780 4.355 8.205 -1.2430 -0.7049 -0.0413 79DOPC H5Y 1761 4.815 4.198 8.129 -1.1182 0.9240 -0.7616 79DOPC C36 1762 4.883 4.370 8.011 0.0548 0.6686 -0.8439 79DOPC H6X 1763 4.984 4.347 7.971 0.6076 -0.1687 0.9539 79DOPC H6Y 1764 4.810 4.310 7.952 -1.3268 -0.3128 1.6967 79DOPC C37 1765 4.840 4.511 8.021 -0.6674 -0.1220 -0.0741 79DOPC H7X 1766 4.742 4.524 8.071 -1.3211 -0.4849 -1.2281 79DOPC H7Y 1767 4.916 4.564 8.082 1.3734 -0.8119 -1.8560 79DOPC C38 1768 4.834 4.591 7.887 0.3381 0.1810 -0.6901 79DOPC H8X 1769 4.768 4.680 7.892 -0.1177 -0.1626 -0.5093 79DOPC H8Y 1770 4.786 4.523 7.813 -0.9116 2.4710 -2.1244 79DOPC C39 1771 4.962 4.625 7.820 -0.0398 0.3026 0.4736 79DOPC H9X 1772 5.039 4.650 7.894 0.1858 1.3015 -0.0730 79DOPC C310 1773 4.989 4.619 7.684 -0.1470 0.4275 -1.0500 79DOPC H10X 1774 5.092 4.650 7.661 0.5360 -0.3798 0.7694 79DOPC C311 1775 4.890 4.591 7.571 -0.0734 0.6112 -0.1799 79DOPC H11X 1776 4.900 4.666 7.489 0.9069 1.2692 0.5231 79DOPC H11Y 1777 4.788 4.603 7.612 0.4837 0.3044 1.3426 79DOPC C312 1778 4.896 4.452 7.514 -0.6676 0.6360 -0.1194 79DOPC H12X 1779 4.805 4.427 7.455 0.1320 -2.1528 -0.2911 79DOPC H12Y 1780 4.900 4.373 7.592 -1.5216 -0.8267 -1.4919 79DOPC C313 1781 5.020 4.412 7.431 0.5013 0.1497 -0.0846 79DOPC H13X 1782 5.031 4.502 7.367 1.3461 1.7615 2.1873 79DOPC H13Y 1783 5.114 4.418 7.489 -0.0635 -1.7406 1.1363 79DOPC C314 1784 5.004 4.281 7.352 0.4614 -0.7736 0.1526 79DOPC H14X 1785 4.984 4.199 7.424 0.0726 -1.4394 -0.6958 79DOPC H14Y 1786 4.913 4.288 7.289 -0.7953 3.0598 2.0803 79DOPC C315 1787 5.131 4.251 7.270 0.0899 -0.0289 0.1826 79DOPC H15X 1788 5.218 4.248 7.339 -1.2962 2.8263 2.2333 79DOPC H15Y 1789 5.158 4.332 7.198 0.8401 0.5498 1.0902 79DOPC C316 1790 5.118 4.122 7.186 -0.0712 0.0384 -0.3427 79DOPC H16X 1791 5.036 4.069 7.238 0.2427 0.7753 0.9420 79DOPC H16Y 1792 5.090 4.149 7.082 2.9043 2.2309 -0.7120 79DOPC C317 1793 5.238 4.031 7.162 0.3888 -0.0385 -0.1031 79DOPC H17X 1794 5.319 4.099 7.128 0.6317 -1.8291 -3.5979 79DOPC H17Y 1795 5.273 3.990 7.259 -2.5074 -1.5347 0.4250 79DOPC C318 1796 5.220 3.932 7.055 0.3217 -0.0719 -0.5179 79DOPC H18X 1797 5.232 3.978 6.954 -0.0937 0.0780 -0.5031 79DOPC H18Y 1798 5.289 3.845 7.057 0.4781 0.0632 1.4689 79DOPC H18Z 1799 5.118 3.888 7.046 0.8403 -1.5497 0.4764 80DOPC N 1800 5.441 4.863 9.398 -0.7051 0.8023 0.0496 80DOPC C12 1801 5.301 4.801 9.383 -0.6967 -0.4939 0.1014 80DOPC H12A 1802 5.243 4.835 9.468 -0.9908 -2.0559 0.5496 80DOPC H12B 1803 5.294 4.694 9.374 -0.6277 -0.3580 -2.2133 80DOPC C13 1804 5.447 5.010 9.405 0.1362 0.1259 0.3215 80DOPC H13A 1805 5.366 5.036 9.472 0.3568 1.6633 0.0271 80DOPC H13B 1806 5.534 5.046 9.458 -1.1910 0.5358 2.3260 80DOPC H13C 1807 5.425 5.051 9.308 1.8804 -2.6937 -1.3884 80DOPC C14 1808 5.535 4.808 9.297 -0.5192 -0.4999 0.2722 80DOPC H14A 1809 5.545 4.700 9.297 0.7389 -0.4015 0.6185 80DOPC H14B 1810 5.495 4.832 9.200 -4.1809 2.4938 2.2821 80DOPC H14C 1811 5.633 4.854 9.302 -0.6901 -0.0168 -0.6533 80DOPC C15 1812 5.494 4.807 9.534 0.0218 0.0893 -0.6693 80DOPC H15A 1813 5.595 4.842 9.549 -0.7912 1.7472 1.3527 80DOPC H15B 1814 5.470 4.702 9.536 -0.7788 0.2815 0.7086 80DOPC H15C 1815 5.433 4.856 9.608 0.6293 -1.0540 0.6439 80DOPC C11 1816 5.223 4.848 9.253 0.5806 -0.3606 0.1734 80DOPC H11A 1817 5.120 4.806 9.255 0.1370 0.7387 1.5606 80DOPC H11B 1818 5.207 4.957 9.253 1.4699 -0.2165 -0.5437 80DOPC P 1819 5.278 4.658 9.075 0.0228 -0.5463 0.0894 80DOPC O13 1820 5.133 4.642 9.039 -0.4875 0.2741 -0.2807 80DOPC O14 1821 5.344 4.558 9.162 -0.0128 0.1704 0.2115 80DOPC O12 1822 5.301 4.805 9.138 0.6476 0.4607 -0.2934 80DOPC O11 1823 5.356 4.676 8.944 0.1088 0.3814 0.5656 80DOPC C1 1824 5.310 4.648 8.810 0.1078 -0.0156 -0.4518 80DOPC HA 1825 5.351 4.720 8.737 -1.2252 3.9888 2.3564 80DOPC HB 1826 5.200 4.663 8.804 -0.1239 -0.3830 1.8002 80DOPC C2 1827 5.341 4.503 8.763 0.3606 -0.3666 -0.1403 80DOPC HS 1828 5.320 4.442 8.854 -1.0888 -1.0597 -0.8922 80DOPC O21 1829 5.483 4.491 8.716 0.1253 0.0548 0.2201 80DOPC C21 1830 5.531 4.369 8.734 -0.9252 -0.7810 0.6310 80DOPC O22 1831 5.473 4.275 8.786 -0.2272 0.3013 -0.3950 80DOPC C22 1832 5.674 4.362 8.677 0.1269 0.1005 -0.0956 80DOPC H2R 1833 5.740 4.410 8.753 0.1013 0.3857 -0.2509 80DOPC H2S 1834 5.675 4.427 8.586 0.1076 -0.8487 -0.7895 80DOPC C3 1835 5.233 4.452 8.661 -0.4071 0.2122 0.4344 80DOPC HX 1836 5.132 4.439 8.705 0.3761 -0.0223 2.2711 80DOPC HY 1837 5.264 4.352 8.624 0.8600 0.8095 -0.1879 80DOPC O31 1838 5.213 4.550 8.559 -0.1345 -0.0013 0.2330 80DOPC C31 1839 5.283 4.516 8.442 -0.6247 -0.1302 -0.5146 80DOPC O32 1840 5.342 4.416 8.425 -0.2668 0.1527 -0.5583 80DOPC C32 1841 5.246 4.617 8.337 0.4075 -0.2498 -0.2297 80DOPC H2X 1842 5.142 4.601 8.304 0.1292 1.0527 -0.0290 80DOPC H2Y 1843 5.246 4.718 8.383 -0.9373 -0.4874 0.3227 80DOPC C23 1844 5.743 4.224 8.655 0.2162 0.6465 -0.1950 80DOPC H3R 1845 5.715 4.159 8.740 0.2041 2.9776 1.6792 80DOPC H3S 1846 5.853 4.236 8.645 0.2552 2.8339 1.9448 80DOPC C24 1847 5.697 4.151 8.532 -0.0144 -0.7802 -0.4571 80DOPC H4R 1848 5.707 4.204 8.435 1.1875 -1.0640 -0.5029 80DOPC H4S 1849 5.588 4.129 8.529 0.1024 -1.2918 -0.9771 80DOPC C25 1850 5.770 4.014 8.520 -0.5334 -0.3375 -0.6231 80DOPC H5R 1851 5.761 3.956 8.615 -1.7923 -1.6526 -1.5025 80DOPC H5S 1852 5.876 4.043 8.502 -0.8608 0.0909 -1.9403 80DOPC C26 1853 5.732 3.918 8.406 -0.5585 -0.0610 -0.1095 80DOPC H6R 1854 5.623 3.900 8.395 -0.7719 0.0534 1.5234 80DOPC H6S 1855 5.786 3.821 8.414 -0.1556 -0.2218 -3.5604 80DOPC C27 1856 5.764 3.979 8.264 -0.5449 -0.0651 -0.4880 80DOPC H7R 1857 5.874 3.988 8.253 -0.3245 -0.2054 1.3936 80DOPC H7S 1858 5.729 4.084 8.253 1.4808 0.5591 -1.4676 80DOPC C28 1859 5.709 3.898 8.146 -0.1746 -0.3192 0.5571 80DOPC H8R 1860 5.722 3.970 8.064 -2.2498 -0.2652 0.2093 80DOPC H8S 1861 5.599 3.889 8.165 -0.5518 2.7399 0.2969 80DOPC C29 1862 5.780 3.769 8.119 0.2373 -0.1781 0.6225 80DOPC H9R 1863 5.806 3.708 8.206 2.1426 -1.4588 -0.7650 80DOPC C210 1864 5.782 3.712 8.003 0.9121 -0.2456 0.0065 80DOPC H10R 1865 5.841 3.619 7.994 1.7621 0.4087 -1.6665 80DOPC C211 1866 5.752 3.765 7.867 0.8198 0.0926 0.5478 80DOPC H11R 1867 5.844 3.781 7.807 0.0221 1.2698 -0.4270 80DOPC H11S 1868 5.693 3.859 7.873 -0.4867 -0.8142 3.7927 80DOPC C212 1869 5.657 3.672 7.793 0.4074 0.6801 0.5862 80DOPC H12R 1870 5.561 3.670 7.848 1.1398 -0.6432 1.8801 80DOPC H12S 1871 5.691 3.567 7.786 -1.3080 0.2054 -1.7540 80DOPC C213 1872 5.638 3.726 7.650 -0.2488 -0.8712 -0.2190 80DOPC H13R 1873 5.738 3.758 7.613 1.4920 -1.6142 3.4233 80DOPC H13S 1874 5.569 3.810 7.671 -0.7184 -1.8635 2.6764 80DOPC C214 1875 5.577 3.623 7.552 -0.1371 -0.0410 -0.1100 80DOPC H14R 1876 5.558 3.671 7.454 0.0861 -0.4187 -0.3397 80DOPC H14S 1877 5.481 3.593 7.600 0.3587 0.1706 1.0617 80DOPC C215 1878 5.669 3.500 7.519 0.5696 -0.1582 -0.5861 80DOPC H15R 1879 5.667 3.445 7.616 1.3738 3.4199 1.7048 80DOPC H15S 1880 5.771 3.539 7.496 0.3018 0.9717 0.0503 80DOPC C216 1881 5.619 3.406 7.408 0.0931 -0.2213 -0.6199 80DOPC H16R 1882 5.584 3.462 7.318 1.1641 0.6808 -0.4999 80DOPC H16S 1883 5.539 3.335 7.439 1.1144 -0.7476 0.9133 80DOPC C217 1884 5.727 3.306 7.377 0.3482 0.0778 0.4116 80DOPC H17R 1885 5.734 3.246 7.470 -1.9055 -0.7640 0.1086 80DOPC H17S 1886 5.824 3.355 7.356 0.9212 -0.4343 1.7779 80DOPC C218 1887 5.691 3.220 7.262 0.3314 0.7673 0.8147 80DOPC H18R 1888 5.598 3.167 7.291 -0.2477 -1.0398 -3.5901 80DOPC H18S 1889 5.764 3.139 7.243 0.0603 0.2090 2.0443 80DOPC H18T 1890 5.669 3.281 7.172 1.7867 1.3292 0.8110 80DOPC C33 1891 5.351 4.607 8.226 0.3674 -0.0111 0.2390 80DOPC H3X 1892 5.455 4.588 8.263 0.2177 -2.7018 -0.4739 80DOPC H3Y 1893 5.360 4.702 8.171 0.8097 -1.2770 -2.0034 80DOPC C34 1894 5.302 4.493 8.131 -0.6930 0.2235 0.2465 80DOPC H4X 1895 5.197 4.519 8.107 -0.0730 3.7778 0.7756 80DOPC H4Y 1896 5.294 4.393 8.179 0.9613 -0.0387 0.0354 80DOPC C35 1897 5.375 4.498 7.996 -0.2821 -0.3122 -0.6471 80DOPC H5X 1898 5.485 4.504 8.012 0.1526 -0.3222 -3.2667 80DOPC H5Y 1899 5.352 4.594 7.945 0.3709 1.3094 1.8868 80DOPC C36 1900 5.329 4.382 7.906 0.0167 -0.1153 0.6036 80DOPC H6X 1901 5.226 4.395 7.868 0.1005 0.0671 0.4384 80DOPC H6Y 1902 5.391 4.379 7.814 -1.0360 0.7244 -0.1422 80DOPC C37 1903 5.326 4.233 7.967 0.4050 -0.2784 -0.5824 80DOPC H7X 1904 5.420 4.238 8.026 0.3762 2.4128 -0.6637 80DOPC H7Y 1905 5.238 4.229 8.034 0.7407 -1.7105 -0.1803 80DOPC C38 1906 5.324 4.125 7.855 -0.1870 -0.8963 0.8336 80DOPC H8X 1907 5.356 4.028 7.900 0.1483 -0.7131 0.9905 80DOPC H8Y 1908 5.399 4.152 7.778 -0.8943 0.4316 0.5870 80DOPC C39 1909 5.195 4.103 7.786 -0.3855 0.2334 -0.5758 80DOPC H9X 1910 5.132 4.191 7.802 -1.2879 0.0575 -2.8044 80DOPC C310 1911 5.155 4.000 7.710 -0.7246 -0.0371 0.4112 80DOPC H10X 1912 5.061 4.008 7.653 -0.5730 0.8057 0.2734 80DOPC C311 1913 5.245 3.882 7.678 0.2059 -0.5516 -0.1401 80DOPC H11X 1914 5.195 3.791 7.718 -1.5372 0.0198 -0.9206 80DOPC H11Y 1915 5.343 3.886 7.730 -0.6653 3.3888 1.5776 80DOPC C312 1916 5.287 3.848 7.533 0.2308 0.0922 0.2822 80DOPC H12X 1917 5.348 3.755 7.538 -1.9326 -1.5130 -1.1335 80DOPC H12Y 1918 5.338 3.937 7.491 -0.3347 -0.1597 -0.9816 80DOPC C313 1919 5.172 3.813 7.437 -0.2864 -0.4571 0.3382 80DOPC H13X 1920 5.127 3.915 7.430 1.3574 0.4512 2.0851 80DOPC H13Y 1921 5.214 3.789 7.337 1.2528 -2.8609 1.4884 80DOPC C314 1922 5.103 3.694 7.489 -0.0531 -0.7972 0.5696 80DOPC H14X 1923 5.186 3.622 7.503 0.6820 -0.2134 -0.5876 80DOPC H14Y 1924 5.062 3.707 7.591 -0.0428 -1.1869 0.6252 80DOPC C315 1925 4.995 3.634 7.396 0.1937 0.2792 -0.0201 80DOPC H15X 1926 5.046 3.603 7.301 -0.2440 0.2178 -0.2367 80DOPC H15Y 1927 4.925 3.717 7.373 -1.5223 -1.4125 -1.2526 80DOPC C316 1928 4.920 3.508 7.451 -0.1294 -0.2739 -0.5396 80DOPC H16X 1929 5.005 3.438 7.468 0.0824 0.1069 -0.0275 80DOPC H16Y 1930 4.871 3.521 7.549 -0.2085 -1.6680 -0.3736 80DOPC C317 1931 4.821 3.437 7.358 -0.4476 0.6339 0.5969 80DOPC H17X 1932 4.727 3.497 7.355 0.8176 2.7722 1.6265 80DOPC H17Y 1933 4.863 3.434 7.255 -3.2126 0.4810 -0.6195 80DOPC C318 1934 4.783 3.297 7.401 -0.6167 -0.4222 0.0768 80DOPC H18X 1935 4.710 3.253 7.330 0.6171 -0.9391 -0.8932 80DOPC H18Y 1936 4.870 3.228 7.406 0.4806 0.9625 0.7413 80DOPC H18Z 1937 4.744 3.306 7.505 -1.5884 -0.7301 -0.2513 81DOPC N 1938 6.167 4.738 9.659 -0.0987 0.6068 -0.6786 81DOPC C12 1939 6.201 4.665 9.528 0.1730 0.4719 0.9092 81DOPC H12A 1940 6.108 4.616 9.503 0.4382 0.3055 0.2307 81DOPC H12B 1941 6.279 4.591 9.537 -0.2442 -0.1418 -0.2967 81DOPC C13 1942 6.118 4.643 9.759 -0.7058 0.0775 -0.2711 81DOPC H13A 1943 6.126 4.682 9.860 0.1450 1.8825 -0.9967 81DOPC H13B 1944 6.017 4.608 9.743 -0.5020 -0.5563 -0.2077 81DOPC H13C 1945 6.171 4.549 9.760 -0.9676 -0.1463 -2.7152 81DOPC C14 1946 6.059 4.842 9.642 -0.3656 -0.4062 -0.3321 81DOPC H14A 1947 6.034 4.907 9.724 1.4332 3.3450 -2.5004 81DOPC H14B 1948 6.088 4.908 9.561 -1.2010 0.9483 0.4293 81DOPC H14C 1949 5.968 4.799 9.603 0.6835 -1.6221 -1.5556 81DOPC C15 1950 6.296 4.794 9.703 -0.2850 -0.0521 0.1100 81DOPC H15A 1951 6.366 4.713 9.711 -1.2641 -0.9272 -0.0554 81DOPC H15B 1952 6.276 4.838 9.800 -1.5588 -0.6058 0.1182 81DOPC H15C 1953 6.333 4.872 9.638 -1.3227 -0.2186 -0.7047 81DOPC C11 1954 6.242 4.752 9.406 -0.5018 -0.5776 -0.1498 81DOPC H11A 1955 6.341 4.790 9.437 -0.5560 -0.0743 -0.5791 81DOPC H11B 1956 6.259 4.702 9.308 3.0400 -0.1854 0.1320 81DOPC P 1957 6.214 4.973 9.267 -0.0580 -0.4916 -0.3292 81DOPC O13 1958 6.363 4.978 9.273 -0.0528 -0.4137 -0.0034 81DOPC O14 1959 6.140 5.103 9.287 -0.1871 0.4922 0.4440 81DOPC O12 1960 6.167 4.875 9.389 -0.4015 0.0140 -0.0250 81DOPC O11 1961 6.154 4.905 9.139 -0.2156 0.1083 0.0568 81DOPC C1 1962 6.024 4.849 9.148 -0.4521 -0.4236 0.0998 81DOPC HA 1963 5.946 4.908 9.096 -0.8538 -0.7236 0.3489 81DOPC HB 1964 5.987 4.835 9.252 -3.1973 0.7956 -0.6118 81DOPC C2 1965 6.020 4.718 9.083 0.2354 0.4005 -0.1529 81DOPC HS 1966 6.100 4.659 9.132 -0.3270 -0.5357 -0.3409 81DOPC O21 1967 6.051 4.723 8.944 -0.4884 -0.4402 -0.2264 81DOPC C21 1968 6.094 4.612 8.888 -0.5815 0.4228 0.5558 81DOPC O22 1969 6.109 4.507 8.949 -0.1864 -0.1091 0.0229 81DOPC C22 1970 6.112 4.636 8.737 0.0104 -0.3233 0.2504 81DOPC H2R 1971 6.221 4.615 8.724 0.0497 -0.4649 0.7798 81DOPC H2S 1972 6.099 4.746 8.724 -0.0987 -0.0766 2.1722 81DOPC C3 1973 5.891 4.645 9.120 0.0169 -0.1018 -0.8310 81DOPC HX 1974 5.884 4.612 9.226 -0.4199 -3.0756 -1.6881 81DOPC HY 1975 5.884 4.542 9.077 1.1571 -0.6681 0.2899 81DOPC O31 1976 5.778 4.720 9.073 0.2815 0.6417 -0.3950 81DOPC C31 1977 5.751 4.709 8.949 -0.3292 1.1094 -0.2449 81DOPC O32 1978 5.787 4.619 8.870 -0.4856 -0.2433 0.4753 81DOPC C32 1979 5.658 4.818 8.908 -0.5374 -0.5897 -0.3129 81DOPC H2X 1980 5.568 4.815 8.973 -0.0531 1.6822 0.5884 81DOPC H2Y 1981 5.711 4.913 8.932 -1.5255 -0.4708 1.6506 81DOPC C23 1982 6.027 4.546 8.646 -0.0117 -0.4358 0.1182 81DOPC H3R 1983 5.926 4.589 8.634 0.0344 -0.5770 -0.8849 81DOPC H3S 1984 6.022 4.451 8.704 1.4997 0.4425 1.7799 81DOPC C24 1985 6.103 4.516 8.514 1.3039 0.7176 -0.2831 81DOPC H4R 1986 6.206 4.485 8.541 1.0541 0.5869 0.5669 81DOPC H4S 1987 6.107 4.598 8.439 0.9613 0.7228 -0.2990 81DOPC C25 1988 6.046 4.405 8.436 0.5710 0.3814 0.0058 81DOPC H5R 1989 5.940 4.417 8.406 0.2805 -0.7909 0.5056 81DOPC H5S 1990 6.061 4.313 8.497 -0.0269 0.0969 -0.2736 81DOPC C26 1991 6.135 4.387 8.315 -0.3980 -0.5123 0.1285 81DOPC H6R 1992 6.133 4.278 8.295 2.3759 -0.8866 1.5100 81DOPC H6S 1993 6.241 4.406 8.339 -0.0495 -3.4924 1.3422 81DOPC C27 1994 6.087 4.455 8.178 0.1335 -0.3963 0.0851 81DOPC H7R 1995 6.169 4.427 8.109 -0.2620 1.1785 -1.0621 81DOPC H7S 1996 6.073 4.564 8.192 2.3594 -0.0265 -0.1572 81DOPC C28 1997 5.960 4.404 8.111 0.2432 0.3155 0.1313 81DOPC H8R 1998 5.864 4.432 8.161 -0.4378 0.7426 -1.3727 81DOPC H8S 1999 5.961 4.296 8.087 -1.9835 0.5451 -1.2916 81DOPC C29 2000 5.942 4.458 7.979 1.1595 -0.2766 -0.2922 81DOPC H9R 2001 6.022 4.524 7.942 -0.1320 1.1634 -0.6035 81DOPC C210 2002 5.845 4.435 7.892 -0.8520 -0.1584 -0.4765 81DOPC H10R 2003 5.828 4.483 7.795 -0.9042 0.3418 -0.2228 81DOPC C211 2004 5.733 4.340 7.928 -0.1582 -0.7230 -0.3364 81DOPC H11R 2005 5.642 4.399 7.903 -0.6864 -2.4417 -2.7556 81DOPC H11S 2006 5.720 4.321 8.037 -2.0499 2.7816 0.2301 81DOPC C212 2007 5.734 4.218 7.847 0.3811 0.1647 -0.6572 81DOPC H12R 2008 5.661 4.143 7.883 -0.5897 0.6283 -1.6163 81DOPC H12S 2009 5.831 4.164 7.852 -0.1249 -0.6439 1.2967 81DOPC C213 2010 5.695 4.244 7.697 -0.1433 0.2486 -0.0867 81DOPC H13R 2011 5.765 4.317 7.652 -0.8203 0.3902 -0.9309 81DOPC H13S 2012 5.600 4.302 7.710 -0.0627 -0.0315 2.3226 81DOPC C214 2013 5.671 4.118 7.622 0.6159 0.9254 0.1779 81DOPC H14R 2014 5.597 4.055 7.676 -0.6277 2.3437 0.1931 81DOPC H14S 2015 5.768 4.064 7.619 -0.4197 -1.1218 1.0161 81DOPC C215 2016 5.620 4.138 7.478 0.5317 0.0132 0.2288 81DOPC H15R 2017 5.680 4.215 7.424 1.4232 0.9041 2.3945 81DOPC H15S 2018 5.515 4.173 7.482 0.4546 -0.3648 2.2489 81DOPC C216 2019 5.623 4.010 7.395 -0.2242 -0.4788 -0.0986 81DOPC H16R 2020 5.549 3.944 7.446 -0.7948 0.1462 -0.1015 81DOPC H16S 2021 5.724 3.966 7.384 -0.2710 -0.5590 -0.2119 81DOPC C217 2022 5.576 4.023 7.243 -0.6661 0.1595 0.0213 81DOPC H17R 2023 5.656 4.081 7.191 0.3231 0.4513 1.8023 81DOPC H17S 2024 5.490 4.094 7.242 1.1358 2.5015 -1.1772 81DOPC C218 2025 5.553 3.892 7.166 0.6067 -0.5496 0.5678 81DOPC H18R 2026 5.537 3.918 7.060 -0.3953 2.2338 1.3041 81DOPC H18S 2027 5.456 3.851 7.204 0.6603 0.2054 1.5711 81DOPC H18T 2028 5.633 3.817 7.186 -0.7322 -2.2418 -0.1629 81DOPC C33 2029 5.610 4.818 8.763 -0.3517 -0.8088 -0.5194 81DOPC H3X 2030 5.528 4.892 8.760 2.5029 2.6022 -0.6104 81DOPC H3Y 2031 5.571 4.721 8.725 0.3928 -2.1222 1.8943 81DOPC C34 2032 5.715 4.862 8.659 -0.2883 0.0553 0.5317 81DOPC H4X 2033 5.817 4.829 8.688 0.2784 0.2344 -1.1090 81DOPC H4Y 2034 5.717 4.972 8.645 1.4728 0.0125 0.2833 81DOPC C35 2035 5.697 4.787 8.517 0.0348 0.4571 -0.1692 81DOPC H5X 2036 5.607 4.833 8.471 -1.1487 1.7275 3.0957 81DOPC H5Y 2037 5.696 4.678 8.536 0.0823 0.2253 -1.4518 81DOPC C36 2038 5.818 4.828 8.430 0.3388 0.2623 0.3174 81DOPC H6X 2039 5.828 4.937 8.411 0.9685 0.1540 0.0127 81DOPC H6Y 2040 5.904 4.781 8.483 0.4488 -2.3788 -1.9672 81DOPC C37 2041 5.801 4.755 8.292 -0.3799 -0.5114 -0.0009 81DOPC H7X 2042 5.903 4.747 8.248 -0.9899 -1.0135 -1.3906 81DOPC H7Y 2043 5.750 4.659 8.309 2.2019 -1.8987 0.4996 81DOPC C38 2044 5.711 4.831 8.184 0.1882 0.0206 -0.1375 81DOPC H8X 2045 5.751 4.934 8.166 1.4721 -0.5133 -0.4518 81DOPC H8Y 2046 5.612 4.853 8.229 -0.5388 1.9047 -2.4378 81DOPC C39 2047 5.690 4.761 8.056 0.3314 -0.1397 0.4738 81DOPC H9X 2048 5.597 4.702 8.053 -0.0720 0.4963 0.3792 81DOPC C310 2049 5.777 4.764 7.952 -0.1113 0.0958 -0.3625 81DOPC H10X 2050 5.743 4.716 7.859 1.5319 -1.5214 -0.1829 81DOPC C311 2051 5.918 4.825 7.941 -0.2702 -0.2542 -0.4880 81DOPC H11X 2052 5.972 4.784 7.853 -0.2890 -0.2018 -0.5241 81DOPC H11Y 2053 5.966 4.798 8.037 0.3169 -0.1657 -0.7538 81DOPC C312 2054 5.900 4.974 7.920 0.2491 0.6709 -0.4356 81DOPC H12X 2055 5.999 5.025 7.917 0.6746 -0.1757 -1.9044 81DOPC H12Y 2056 5.835 5.021 7.997 0.6035 0.4176 0.0290 81DOPC C313 2057 5.831 5.003 7.777 -0.0291 -0.3738 -0.1299 81DOPC H13X 2058 5.724 4.971 7.776 -0.5730 1.2758 0.7014 81DOPC H13Y 2059 5.844 5.112 7.761 -0.9067 -0.3847 -1.0903 81DOPC C314 2060 5.912 4.937 7.654 0.3464 0.1820 0.6042 81DOPC H14X 2061 6.019 4.959 7.677 1.0234 -1.9593 -0.1618 81DOPC H14Y 2062 5.883 4.830 7.656 -3.1313 0.9934 -0.5408 81DOPC C315 2063 5.866 4.985 7.514 -0.6191 0.0187 -0.6454 81DOPC H15X 2064 5.834 5.091 7.522 0.4031 0.1806 1.8965 81DOPC H15Y 2065 5.777 4.922 7.490 0.0445 -1.3595 0.3267 81DOPC C316 2066 5.971 4.966 7.404 0.4250 0.3267 0.7319 81DOPC H16X 2067 5.929 5.012 7.313 0.9987 0.2222 0.4082 81DOPC H16Y 2068 6.074 5.004 7.421 0.8852 0.8909 -2.7251 81DOPC C317 2069 5.994 4.820 7.380 0.1152 0.2478 0.9106 81DOPC H17X 2070 6.038 4.776 7.472 1.0399 1.1351 0.9052 81DOPC H17Y 2071 5.893 4.777 7.364 0.5220 0.3578 -2.8213 81DOPC C318 2072 6.078 4.791 7.258 0.3584 0.9310 0.6354 81DOPC H18X 2073 6.183 4.825 7.266 0.6109 0.3940 -0.2303 81DOPC H18Y 2074 6.081 4.681 7.238 3.1638 1.1150 -0.4770 81DOPC H18Z 2075 6.024 4.831 7.169 0.7289 -1.8783 -0.9796 82DOPC N 2076 4.844 5.821 9.191 0.0093 -0.4331 0.2180 82DOPC C12 2077 4.716 5.847 9.115 0.3476 0.2690 -0.2765 82DOPC H12A 2078 4.733 5.882 9.014 -1.7960 -2.0628 -1.5966 82DOPC H12B 2079 4.665 5.923 9.171 0.9893 0.0862 0.5742 82DOPC C13 2080 4.928 5.941 9.179 -0.0678 0.0957 0.0822 82DOPC H13A 2081 4.931 5.988 9.082 0.0582 2.3824 1.1093 82DOPC H13B 2082 4.889 6.013 9.251 0.8357 -0.1439 0.8288 82DOPC H13C 2083 5.032 5.920 9.195 -0.2473 -0.0651 1.1688 82DOPC C14 2084 4.910 5.708 9.126 -0.3001 -0.3918 0.5675 82DOPC H14A 2085 4.983 5.658 9.188 -0.1567 -1.4572 -0.4331 82DOPC H14B 2086 4.833 5.640 9.090 -1.3267 1.4658 -0.9689 82DOPC H14C 2087 4.963 5.732 9.035 2.5979 -3.9972 1.0777 82DOPC C15 2088 4.818 5.783 9.330 -0.4959 0.0670 -0.2413 82DOPC H15A 2089 4.742 5.853 9.363 -0.0319 0.7707 -0.6657 82DOPC H15B 2090 4.903 5.786 9.397 0.5321 1.6182 -1.5561 82DOPC H15C 2091 4.766 5.688 9.334 -1.0733 0.3694 -0.4214 82DOPC C11 2092 4.606 5.735 9.107 0.3092 0.1295 0.6099 82DOPC H11A 2093 4.527 5.788 9.048 -1.2108 -0.1318 2.3335 82DOPC H11B 2094 4.647 5.646 9.055 1.9137 1.3625 -0.3521 82DOPC P 2095 4.422 5.611 9.243 0.2439 0.5525 0.1253 82DOPC O13 2096 4.307 5.688 9.204 -0.3633 -0.2765 -0.0509 82DOPC O14 2097 4.433 5.539 9.364 -0.4241 0.7289 0.2534 82DOPC O12 2098 4.551 5.695 9.233 -0.5282 0.5822 0.0463 82DOPC O11 2099 4.445 5.521 9.115 -0.8956 0.1908 -0.9293 82DOPC C1 2100 4.396 5.387 9.106 0.3024 0.2861 0.5086 82DOPC HA 2101 4.288 5.375 9.084 0.6852 -0.2416 -1.2836 82DOPC HB 2102 4.419 5.326 9.196 1.8526 -0.0999 -0.1250 82DOPC C2 2103 4.473 5.318 8.999 0.5183 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7.359 0.7130 -0.3358 0.1378 82DOPC C216 2157 4.989 5.743 7.270 -0.2966 -0.3639 -0.6670 82DOPC H16R 2158 4.939 5.704 7.179 1.3023 -0.3154 -1.6210 82DOPC H16S 2159 5.003 5.655 7.336 0.3034 0.1224 -0.1246 82DOPC C217 2160 5.129 5.794 7.233 -0.1328 -0.4509 0.2451 82DOPC H17R 2161 5.176 5.694 7.225 -1.1068 -1.1034 2.0849 82DOPC H17S 2162 5.172 5.861 7.311 0.6341 0.7014 -1.1192 82DOPC C218 2163 5.134 5.857 7.089 -0.4879 0.2847 -1.3170 82DOPC H18R 2164 5.063 5.942 7.088 -1.7456 -0.7290 -2.5075 82DOPC H18S 2165 5.098 5.782 7.015 -4.2292 0.1893 0.4026 82DOPC H18T 2166 5.240 5.882 7.062 0.2482 -2.7762 -1.6350 82DOPC C33 2167 4.682 4.776 8.809 -0.2669 -0.4734 -0.5890 82DOPC H3X 2168 4.604 4.763 8.731 0.4161 -2.0147 -1.0656 82DOPC H3Y 2169 4.645 4.726 8.901 -2.7011 -0.5484 -1.5073 82DOPC C34 2170 4.814 4.718 8.751 -0.6066 -0.0437 0.1872 82DOPC H4X 2171 4.893 4.732 8.828 -0.7081 -0.8707 0.4531 82DOPC H4Y 2172 4.838 4.776 8.660 1.0583 1.6245 1.5826 82DOPC C35 2173 4.807 4.568 8.724 0.3709 -0.1717 0.1184 82DOPC H5X 2174 4.815 4.517 8.823 -0.6963 -0.7324 -0.0731 82DOPC H5Y 2175 4.901 4.530 8.677 0.9904 0.4925 0.7961 82DOPC C36 2176 4.670 4.534 8.652 -0.7708 -0.0273 -0.7538 82DOPC H6X 2177 4.595 4.544 8.733 1.0372 0.8688 0.8975 82DOPC H6Y 2178 4.642 4.607 8.574 -3.3085 0.8657 0.8544 82DOPC C37 2179 4.673 4.401 8.580 0.4767 -0.1915 0.1332 82DOPC H7X 2180 4.756 4.391 8.507 -1.0373 -0.2591 -1.6866 82DOPC H7Y 2181 4.679 4.324 8.659 0.8556 -0.3906 -0.0884 82DOPC C38 2182 4.542 4.386 8.496 0.3566 0.6890 0.0914 82DOPC H8X 2183 4.540 4.462 8.415 -1.0585 1.3699 0.7138 82DOPC H8Y 2184 4.448 4.405 8.553 1.2399 -1.0810 2.2850 82DOPC C39 2185 4.531 4.244 8.443 -0.2618 0.6563 0.8719 82DOPC H9X 2186 4.536 4.158 8.510 -1.0547 0.2075 0.3753 82DOPC C310 2187 4.517 4.216 8.305 0.8365 0.5675 -0.4389 82DOPC H10X 2188 4.500 4.111 8.280 -2.7298 0.9699 -0.2411 82DOPC C311 2189 4.498 4.310 8.188 0.3266 0.7297 -0.1636 82DOPC H11X 2190 4.590 4.321 8.127 0.9777 -0.7022 0.5290 82DOPC H11Y 2191 4.491 4.415 8.225 -1.7278 0.4003 0.5225 82DOPC C312 2192 4.370 4.286 8.108 0.0686 -0.8472 -0.3744 82DOPC H12X 2193 4.354 4.354 8.022 1.0313 0.9094 0.7837 82DOPC H12Y 2194 4.279 4.306 8.170 1.3195 -0.9689 1.5836 82DOPC C313 2195 4.358 4.143 8.045 -0.0740 0.4780 -0.6586 82DOPC H13X 2196 4.354 4.070 8.129 1.3016 0.5187 -0.5316 82DOPC H13Y 2197 4.266 4.139 7.984 -1.1889 -0.1144 1.0063 82DOPC C314 2198 4.484 4.108 7.958 0.4860 -0.1161 -0.2434 82DOPC H14X 2199 4.577 4.133 8.013 0.8139 -0.8057 -0.4766 82DOPC H14Y 2200 4.484 3.998 7.943 0.8413 -0.3516 1.3537 82DOPC C315 2201 4.477 4.170 7.824 0.4779 0.6686 0.1792 82DOPC H15X 2202 4.459 4.280 7.826 2.1253 1.0405 -1.7710 82DOPC H15Y 2203 4.401 4.112 7.768 1.4845 -1.3268 0.7920 82DOPC C316 2204 4.610 4.152 7.755 -0.5041 0.0923 0.7145 82DOPC H16X 2205 4.684 4.223 7.798 -2.0824 4.0919 -2.5919 82DOPC H16Y 2206 4.656 4.054 7.779 -3.3391 -1.3007 0.8793 82DOPC C317 2207 4.611 4.166 7.603 -0.5976 0.2319 -0.0229 82DOPC H17X 2208 4.562 4.261 7.575 -0.2688 0.0017 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5.640 5.914 8.716 0.6424 -0.2686 -0.1959 83DOPC H15A 2227 5.597 5.977 8.639 -2.6214 -0.6371 1.1613 83DOPC H15B 2228 5.746 5.937 8.718 1.0101 -1.8800 -0.1412 83DOPC H15C 2229 5.592 5.938 8.809 -0.1467 0.6714 -0.8288 83DOPC C11 2230 5.829 5.697 8.816 0.9184 -0.1449 -0.5819 83DOPC H11A 2231 5.862 5.799 8.845 0.2472 -0.4003 1.1959 83DOPC H11B 2232 5.844 5.629 8.903 -0.1320 -0.1007 -0.3485 83DOPC P 2233 5.987 5.512 8.717 0.0894 -0.3047 0.1037 83DOPC O13 2234 5.895 5.394 8.698 -0.3228 0.5476 -1.0412 83DOPC O14 2235 6.061 5.508 8.844 0.2016 -0.2736 0.3360 83DOPC O12 2236 5.912 5.645 8.707 0.4982 -0.3852 0.3464 83DOPC O11 2237 6.088 5.509 8.597 0.4521 -0.0832 0.0794 83DOPC C1 2238 6.158 5.624 8.549 -0.0789 -0.3192 -0.0635 83DOPC HA 2239 6.242 5.641 8.620 0.9012 -2.2787 -0.6816 83DOPC HB 2240 6.086 5.709 8.546 -2.3904 -2.1766 -3.0618 83DOPC C2 2241 6.189 5.612 8.400 0.2340 -0.1401 0.3485 83DOPC HS 2242 6.208 5.715 8.361 -0.5144 -0.0514 0.2121 83DOPC O21 2243 6.083 5.548 8.329 -0.4539 0.1363 0.2474 83DOPC C21 2244 5.966 5.604 8.324 -0.3549 0.9533 -0.1133 83DOPC O22 2245 5.932 5.716 8.346 -0.3714 0.3357 0.1108 83DOPC C22 2246 5.860 5.499 8.270 -0.1736 0.0032 -0.1018 83DOPC H2R 2247 5.760 5.546 8.258 -0.2174 0.0892 0.5651 83DOPC H2S 2248 5.848 5.432 8.358 -3.2217 -0.6412 -0.8836 83DOPC C3 2249 6.323 5.528 8.386 -0.0815 -0.2828 0.3728 83DOPC HX 2250 6.290 5.437 8.441 -0.2679 -1.6994 -1.9531 83DOPC HY 2251 6.401 5.578 8.447 -0.7245 0.1314 0.8695 83DOPC O31 2252 6.365 5.518 8.246 0.1698 -0.5053 0.2404 83DOPC C31 2253 6.330 5.405 8.192 0.1170 -0.3136 0.5825 83DOPC O32 2254 6.258 5.319 8.236 0.6802 0.3812 0.9373 83DOPC C32 2255 6.409 5.391 8.060 0.1125 0.1339 -0.2166 83DOPC H2X 2256 6.395 5.478 7.992 -0.7105 -0.6589 -1.0826 83DOPC H2Y 2257 6.517 5.370 8.070 0.1783 0.7146 0.3247 83DOPC C23 2258 5.899 5.414 8.150 0.1005 0.4175 -0.1153 83DOPC H3R 2259 5.840 5.320 8.155 1.4379 -0.5299 -1.2146 83DOPC H3S 2260 6.008 5.391 8.145 0.6956 2.1017 2.8058 83DOPC C24 2261 5.844 5.485 8.030 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83DOPC H18X 2349 5.887 5.276 6.584 -1.5039 -0.3798 -1.8575 83DOPC H18Y 2350 5.752 5.261 6.701 1.5021 -1.5157 1.7690 83DOPC H18Z 2351 5.820 5.413 6.683 -0.1446 -1.0998 -0.4142 84DOPC N 2352 4.108 4.220 9.418 0.4780 0.2365 0.0841 84DOPC C12 2353 4.078 4.143 9.294 0.0097 0.2158 0.3385 84DOPC H12A 2354 3.971 4.129 9.292 -0.0366 0.2637 -2.8186 84DOPC H12B 2355 4.138 4.056 9.316 2.1531 1.5397 0.0194 84DOPC C13 2356 4.251 4.194 9.454 0.5325 0.0788 0.6728 84DOPC H13A 2357 4.310 4.247 9.381 0.2380 0.4790 0.7185 84DOPC H13B 2358 4.283 4.233 9.549 1.2419 2.1821 -0.3640 84DOPC H13C 2359 4.289 4.093 9.445 0.1563 -0.0758 0.7885 84DOPC C14 2360 4.025 4.186 9.536 0.2411 0.6158 0.0901 84DOPC H14A 2361 4.051 4.257 9.612 0.3928 -3.1376 3.9712 84DOPC H14B 2362 3.918 4.185 9.520 0.2426 -0.6284 0.0328 84DOPC H14C 2363 4.059 4.094 9.582 -0.7455 -0.2136 -0.7492 84DOPC C15 2364 4.091 4.373 9.395 -0.0139 0.1966 -0.6012 84DOPC H15A 2365 3.990 4.409 9.405 -0.1979 -0.5696 0.4219 84DOPC H15B 2366 4.119 4.417 9.300 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8.703 -0.3903 0.0633 0.2688 84DOPC H2R 2385 4.026 4.192 8.755 -2.2638 -1.9718 0.1454 84DOPC H2S 2386 4.109 4.026 8.744 2.6844 -0.3615 -1.0422 84DOPC C3 2387 4.568 4.030 8.781 0.4479 -1.0739 0.2711 84DOPC HX 2388 4.524 3.950 8.845 -3.5189 1.3525 0.9500 84DOPC HY 2389 4.664 4.064 8.825 0.5907 -0.4287 -0.5231 84DOPC O31 2390 4.594 3.994 8.643 -0.3772 -0.5230 0.0554 84DOPC C31 2391 4.560 3.878 8.592 0.2388 0.5124 -0.3233 84DOPC O32 2392 4.501 3.790 8.655 -0.0384 -0.6431 -0.9099 84DOPC C32 2393 4.604 3.881 8.445 -0.4660 0.3524 0.1869 84DOPC H2X 2394 4.523 3.934 8.391 0.1159 -1.2411 -2.4312 84DOPC H2Y 2395 4.693 3.947 8.430 0.5501 -1.1547 -0.6381 84DOPC C23 2396 4.065 4.125 8.552 0.0779 0.3927 0.3625 84DOPC H3R 2397 3.965 4.078 8.542 -0.2448 1.0832 0.2439 84DOPC H3S 2398 4.143 4.064 8.502 0.0512 -0.9502 1.8837 84DOPC C24 2399 4.030 4.265 8.516 -0.2796 0.4448 0.0971 84DOPC H4R 2400 4.111 4.337 8.542 0.4697 -0.7068 1.0857 84DOPC H4S 2401 3.945 4.292 8.582 -0.6294 0.2013 -0.2535 84DOPC C25 2402 3.985 4.272 8.369 -0.1435 -0.1606 -0.5983 84DOPC H5R 2403 3.887 4.221 8.363 -0.3991 -0.0181 1.6017 84DOPC H5S 2404 4.054 4.198 8.324 -0.0770 0.0129 -0.7833 84DOPC C26 2405 3.979 4.409 8.306 0.6630 0.0072 0.1418 84DOPC H6R 2406 4.073 4.453 8.347 1.1936 -1.6069 0.7478 84DOPC H6S 2407 3.901 4.460 8.367 0.5362 -0.1180 0.0840 84DOPC C27 2408 3.952 4.412 8.157 -0.1464 1.1003 0.2024 84DOPC H7R 2409 3.855 4.358 8.158 0.8357 -0.7605 2.6851 84DOPC H7S 2410 4.034 4.347 8.119 -0.2004 0.2337 1.5237 84DOPC C28 2411 3.949 4.553 8.104 -0.5851 0.3434 0.3992 84DOPC H8R 2412 4.048 4.601 8.121 -0.5692 -0.0780 1.6003 84DOPC H8S 2413 3.878 4.621 8.156 -1.7689 -0.1140 -0.5772 84DOPC C29 2414 3.902 4.554 7.962 -0.6465 -0.2200 -0.4265 84DOPC H9R 2415 3.793 4.560 7.961 -0.6575 1.1575 1.8573 84DOPC C210 2416 3.987 4.569 7.852 0.3785 -0.4361 -0.1634 84DOPC H10R 2417 3.935 4.568 7.756 2.0199 3.2272 -1.2745 84DOPC C211 2418 4.138 4.580 7.850 0.6035 -0.6694 0.2863 84DOPC H11R 2419 4.179 4.554 7.950 -0.5393 -0.7259 0.7588 84DOPC H11S 2420 4.164 4.687 7.841 -3.0472 0.2792 -0.3165 84DOPC C212 2421 4.201 4.479 7.762 -0.1097 0.6362 0.0729 84DOPC H12R 2422 4.169 4.380 7.801 -1.0178 1.2731 0.9993 84DOPC H12S 2423 4.312 4.476 7.757 -0.1005 -1.0536 0.4531 84DOPC C213 2424 4.160 4.487 7.609 -0.6034 -0.2120 -0.4164 84DOPC H13R 2425 4.185 4.593 7.586 -0.5132 0.5102 2.6384 84DOPC H13S 2426 4.051 4.489 7.592 -0.4993 -1.2407 -1.3636 84DOPC C214 2427 4.232 4.388 7.525 0.4459 0.8717 -0.3498 84DOPC H14R 2428 4.337 4.369 7.558 0.5412 0.9645 -0.5899 84DOPC H14S 2429 4.253 4.434 7.426 1.3298 -0.7563 -0.9677 84DOPC C215 2430 4.166 4.245 7.518 -0.2976 -0.2380 0.2890 84DOPC H15R 2431 4.150 4.210 7.622 0.8577 0.2891 0.6628 84DOPC H15S 2432 4.244 4.176 7.479 -0.9759 -1.5487 1.1866 84DOPC C216 2433 4.040 4.240 7.423 -0.4314 0.6841 -0.2618 84DOPC H16R 2434 3.966 4.314 7.460 -2.9341 -1.2935 -1.0142 84DOPC H16S 2435 3.982 4.145 7.426 1.0081 -0.2322 -0.6897 84DOPC C217 2436 4.080 4.272 7.278 -0.5502 0.3471 -0.5059 84DOPC H17R 2437 4.171 4.216 7.247 -0.5772 -0.7688 1.2663 84DOPC H17S 2438 4.106 4.380 7.273 -2.4044 0.7881 -1.4145 84DOPC C218 2439 3.972 4.234 7.176 -0.6659 -0.7164 0.1725 84DOPC H18R 2440 3.960 4.124 7.175 2.8451 -1.1855 -1.3857 84DOPC H18S 2441 3.998 4.274 7.076 1.0427 2.6100 1.7872 84DOPC H18T 2442 3.875 4.284 7.202 -2.3767 -2.0501 -3.0784 84DOPC C33 2443 4.632 3.748 8.383 0.0927 0.1316 0.3117 84DOPC H3X 2444 4.631 3.761 8.272 1.3815 -1.1136 0.1248 84DOPC H3Y 2445 4.551 3.672 8.392 0.6970 -0.3661 1.7588 84DOPC C34 2446 4.775 3.706 8.420 -0.5042 -0.5136 0.0789 84DOPC H4X 2447 4.785 3.697 8.530 0.0493 -2.3547 -0.0843 84DOPC H4Y 2448 4.850 3.785 8.396 0.7442 -0.9385 2.3207 84DOPC C35 2449 4.825 3.579 8.347 0.2682 0.3286 0.0255 84DOPC H5X 2450 4.925 3.544 8.381 -0.2705 -1.0505 0.2635 84DOPC H5Y 2451 4.838 3.596 8.238 1.1148 -2.0339 -0.2998 84DOPC C36 2452 4.723 3.461 8.342 0.2718 -0.2025 0.3556 84DOPC H6X 2453 4.634 3.493 8.283 0.0637 -0.4751 0.5173 84DOPC H6Y 2454 4.777 3.381 8.287 0.8631 -0.6886 1.6023 84DOPC C37 2455 4.683 3.401 8.477 0.0202 -0.3866 -0.2357 84DOPC H7X 2456 4.775 3.372 8.533 -0.6223 -1.0053 0.5315 84DOPC H7Y 2457 4.646 3.486 8.539 1.2292 -0.7136 0.9993 84DOPC C38 2458 4.597 3.271 8.467 -0.2794 0.0792 -0.1246 84DOPC H8X 2459 4.594 3.234 8.572 -0.8652 -1.5526 -0.6729 84DOPC H8Y 2460 4.655 3.191 8.416 -0.3431 0.2687 -0.4994 84DOPC C39 2461 4.457 3.289 8.418 -0.0653 -0.6426 0.2731 84DOPC H9X 2462 4.414 3.378 8.465 -0.2668 -0.4186 -0.3266 84DOPC C310 2463 4.379 3.228 8.322 -0.6652 -0.0693 -0.2794 84DOPC H10X 2464 4.278 3.270 8.313 -1.9545 -2.3746 2.0214 84DOPC C311 2465 4.425 3.117 8.234 -0.1715 -0.7764 0.0587 84DOPC H11X 2466 4.353 3.033 8.226 1.1578 -1.9808 0.4691 84DOPC H11Y 2467 4.519 3.071 8.271 0.3433 -1.5824 -2.1217 84DOPC C312 2468 4.462 3.171 8.093 -0.2543 0.5628 -0.0411 84DOPC H12X 2469 4.529 3.260 8.104 0.1810 0.4378 -1.5270 84DOPC H12Y 2470 4.375 3.194 8.028 -2.2798 -1.5628 1.7460 84DOPC C313 2471 4.535 3.063 8.022 -0.0732 0.4795 0.9697 84DOPC H13X 2472 4.625 3.037 8.082 -1.4309 -1.4746 2.3001 84DOPC H13Y 2473 4.480 2.968 8.007 1.1625 0.3005 -4.6717 84DOPC C314 2474 4.563 3.123 7.879 -0.1297 -0.0224 -0.0822 84DOPC H14X 2475 4.593 3.229 7.887 0.0840 -0.0441 -0.5549 84DOPC H14Y 2476 4.654 3.071 7.844 -1.8853 -2.4178 -1.3798 84DOPC C315 2477 4.437 3.095 7.789 0.6980 0.1678 -0.9345 84DOPC H15X 2478 4.369 3.180 7.811 0.7856 -0.3635 1.7342 84DOPC H15Y 2479 4.387 3.004 7.827 1.8284 0.4415 1.3347 84DOPC C316 2480 4.479 3.082 7.644 0.3147 0.3701 -0.0812 84DOPC H16X 2481 4.516 3.176 7.598 -1.4449 1.8783 1.4018 84DOPC H16Y 2482 4.547 2.994 7.633 -2.4256 -1.7108 -1.9297 84DOPC C317 2483 4.357 3.059 7.551 0.4060 -0.3847 0.0105 84DOPC H17X 2484 4.292 2.985 7.604 0.0109 0.6911 1.0755 84DOPC H17Y 2485 4.303 3.155 7.551 3.4427 1.4605 -0.1176 84DOPC C318 2486 4.389 3.027 7.407 0.5224 0.0500 -0.3768 84DOPC H18X 2487 4.459 3.104 7.369 0.6091 -0.0744 -0.4707 84DOPC H18Y 2488 4.441 2.931 7.388 0.0678 -0.2409 -0.1679 84DOPC H18Z 2489 4.299 3.016 7.343 -0.0234 0.9369 0.2150 85DOPC N 2490 3.818 5.912 8.829 -0.1447 -0.7711 -1.2472 85DOPC C12 2491 3.828 6.066 8.871 -0.1968 0.2070 -0.5458 85DOPC H12A 2492 3.731 6.108 8.850 -0.6341 -0.3687 0.3076 85DOPC H12B 2493 3.886 6.119 8.796 0.7834 -0.8640 -0.5814 85DOPC C13 2494 3.739 5.898 8.703 -0.2682 -0.0881 0.2469 85DOPC H13A 2495 3.641 5.944 8.703 -0.0914 0.3715 -1.5351 85DOPC H13B 2496 3.781 5.949 8.617 -2.3980 0.3080 -0.6438 85DOPC H13C 2497 3.724 5.793 8.684 -0.6113 -0.2547 1.3444 85DOPC C14 2498 3.756 5.829 8.935 -0.4438 -0.1287 0.0123 85DOPC H14A 2499 3.655 5.865 8.945 0.4709 2.3357 1.4530 85DOPC H14B 2500 3.773 5.726 8.907 1.6812 0.3285 -0.5690 85DOPC H14C 2501 3.810 5.848 9.027 -1.3383 0.5854 0.4116 85DOPC C15 2502 3.946 5.859 8.804 -0.1173 0.3376 0.5246 85DOPC H15A 2503 4.014 5.890 8.882 0.6165 0.7283 -0.2477 85DOPC H15B 2504 3.990 5.900 8.714 -0.4546 0.8031 0.5695 85DOPC H15C 2505 3.938 5.754 8.782 -1.5191 0.5763 -0.1992 85DOPC C11 2506 3.897 6.084 9.019 0.5776 0.2911 0.4959 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86DOPC H6S 2683 4.353 4.863 8.324 1.2170 -0.7825 -0.5647 86DOPC C27 2684 4.554 4.930 8.320 0.4437 -0.2965 0.1520 86DOPC H7R 2685 4.592 4.828 8.342 0.6378 -0.1237 0.6161 86DOPC H7S 2686 4.621 5.006 8.365 0.2777 -0.5169 0.7779 86DOPC C28 2687 4.570 4.921 8.158 0.1353 0.3436 -0.3818 86DOPC H8R 2688 4.675 4.939 8.129 -0.5327 3.8544 -1.1951 86DOPC H8S 2689 4.509 5.004 8.115 -1.1413 -1.7750 -2.9857 86DOPC C29 2690 4.520 4.800 8.088 0.3770 0.1236 0.0037 86DOPC H9R 2691 4.474 4.720 8.148 2.9298 -1.5617 -0.1302 86DOPC C210 2692 4.525 4.782 7.955 -0.6673 0.4152 -0.0219 86DOPC H10R 2693 4.459 4.704 7.914 -1.8154 0.1710 2.1383 86DOPC C211 2694 4.576 4.883 7.861 0.6466 0.3457 -0.2227 86DOPC H11R 2695 4.617 4.821 7.779 1.8759 0.9376 -0.0733 86DOPC H11S 2696 4.657 4.943 7.906 1.8982 -2.1988 1.1263 86DOPC C212 2697 4.466 4.982 7.811 -0.5363 -0.6157 0.3078 86DOPC H12R 2698 4.532 5.051 7.754 0.0660 -1.0303 0.4890 86DOPC H12S 2699 4.421 5.038 7.896 -2.5066 2.0168 -2.2507 86DOPC C213 2700 4.358 4.927 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6.936 4.633 7.997 0.8174 -1.2667 -1.1240 87DOPC H3Y 2859 7.030 4.745 7.885 -0.2915 -0.2338 0.5266 87DOPC C34 2860 6.861 4.639 7.794 0.1201 0.2818 0.3992 87DOPC H4X 2861 6.754 4.622 7.817 -0.4597 0.2688 -2.0889 87DOPC H4Y 2862 6.914 4.542 7.782 2.0939 1.2138 1.1115 87DOPC C35 2863 6.862 4.723 7.666 0.3035 0.1230 0.4598 87DOPC H5X 2864 6.803 4.814 7.687 -1.5948 -1.1491 0.8343 87DOPC H5Y 2865 6.807 4.666 7.588 -0.8821 -0.7426 1.8749 87DOPC C36 2866 7.003 4.771 7.617 0.0742 -0.0725 -0.0984 87DOPC H6X 2867 7.057 4.829 7.694 1.0253 -3.2206 1.7906 87DOPC H6Y 2868 7.062 4.680 7.595 1.8684 0.6734 1.4198 87DOPC C37 2869 6.996 4.858 7.491 0.5599 -0.2133 -0.5497 87DOPC H7X 2870 6.925 4.806 7.424 1.1780 -0.0155 -1.3685 87DOPC H7Y 2871 6.956 4.957 7.524 2.4172 -0.4889 3.1176 87DOPC C38 2872 7.124 4.881 7.415 -0.5552 0.0171 0.3415 87DOPC H8X 2873 7.169 4.780 7.406 1.1386 0.7962 -0.2929 87DOPC H8Y 2874 7.198 4.925 7.485 0.9557 -2.2912 0.3086 87DOPC C39 2875 7.119 4.975 7.296 -0.0544 0.0124 -0.0103 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0.3727 88DOPC H13C 2911 6.529 3.580 9.210 0.9278 -0.7121 -1.1446 88DOPC C14 2912 6.242 3.646 9.049 0.5794 -0.1758 0.2664 88DOPC H14A 2913 6.271 3.609 8.952 -0.3132 -0.6667 0.1771 88DOPC H14B 2914 6.178 3.575 9.100 0.7137 -0.9326 -0.5796 88DOPC H14C 2915 6.187 3.735 9.025 2.1441 0.6065 -0.5651 88DOPC C15 2916 6.327 3.732 9.259 0.6004 -0.1420 -0.5173 88DOPC H15A 2917 6.310 3.645 9.320 1.3959 -1.8766 -2.6486 88DOPC H15B 2918 6.238 3.793 9.261 -0.3561 -1.4686 -1.2281 88DOPC H15C 2919 6.409 3.783 9.308 0.5361 -1.2992 0.8548 88DOPC C11 2920 6.485 3.764 8.895 0.6394 -0.1889 -0.0092 88DOPC H11A 2921 6.394 3.745 8.834 0.6013 0.9595 -0.3315 88DOPC H11B 2922 6.524 3.858 8.849 1.0204 0.1244 0.9334 88DOPC P 2923 6.729 3.679 8.914 0.2630 0.4283 -0.3374 88DOPC O13 2924 6.803 3.550 8.921 1.0497 -0.3613 -0.0741 88DOPC O14 2925 6.745 3.767 9.034 0.2476 -0.3352 0.3090 88DOPC O12 2926 6.580 3.656 8.892 0.1849 -0.1012 -0.1640 88DOPC O11 2927 6.764 3.757 8.774 0.6341 0.0258 -0.7453 88DOPC C1 2928 6.793 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3086 6.083 3.125 8.444 -0.5582 0.9125 0.0433 89DOPC H3R 3087 6.054 3.018 8.444 -0.3530 0.8225 1.8421 89DOPC H3S 3088 6.171 3.138 8.377 0.2806 0.6038 1.0522 89DOPC C24 3089 5.973 3.208 8.376 -0.3274 0.0423 0.5184 89DOPC H4R 3090 6.012 3.312 8.378 1.0852 -0.3520 -1.9664 89DOPC H4S 3091 5.882 3.209 8.440 0.0516 -1.4152 1.1330 89DOPC C25 3092 5.933 3.169 8.234 -0.0176 -0.4195 0.5541 89DOPC H5R 3093 6.025 3.164 8.171 -0.9300 1.4729 -1.0680 89DOPC H5S 3094 5.866 3.251 8.202 0.7731 1.3465 3.1528 89DOPC C26 3095 5.875 3.027 8.207 -0.1290 -0.3514 0.7408 89DOPC H6R 3096 5.774 3.015 8.251 -1.4194 0.8856 -1.6670 89DOPC H6S 3097 5.955 2.959 8.242 1.9685 -0.0090 -2.9157 89DOPC C27 3098 5.859 2.992 8.055 -0.3499 0.4981 -0.0100 89DOPC H7R 3099 5.799 3.074 8.010 -1.0834 -0.0833 -0.1069 89DOPC H7S 3100 5.810 2.893 8.045 1.9875 -0.8887 1.3627 89DOPC C28 3101 5.989 2.983 7.979 0.3136 -0.1877 0.5265 89DOPC H8R 3102 6.052 2.895 8.007 -0.6837 -0.5476 1.7236 89DOPC H8S 3103 6.049 3.076 7.986 0.4806 -0.3526 1.4563 89DOPC C29 3104 5.959 2.965 7.831 0.4669 0.0778 0.9299 89DOPC H9R 3105 5.963 2.859 7.805 2.7374 0.3212 0.0852 89DOPC C210 3106 5.914 3.063 7.748 -0.0718 0.6386 0.0546 89DOPC H10R 3107 5.888 3.038 7.643 -2.4977 0.9100 0.5412 89DOPC C211 3108 5.886 3.204 7.784 0.1901 0.7808 0.1384 89DOPC H11R 3109 5.906 3.225 7.891 -0.2305 -1.4527 0.7180 89DOPC H11S 3110 5.778 3.228 7.780 -0.0232 0.2623 1.8545 89DOPC C212 3111 5.961 3.300 7.697 0.1779 0.0938 0.9147 89DOPC H12R 3112 5.916 3.402 7.699 -0.3299 -0.0785 -0.5056 89DOPC H12S 3113 5.963 3.263 7.593 -0.6063 0.9845 0.5662 89DOPC C213 3114 6.101 3.329 7.753 0.2920 -0.3143 -0.7903 89DOPC H13R 3115 6.162 3.395 7.687 -0.7952 0.5219 -0.9911 89DOPC H13S 3116 6.143 3.226 7.760 -1.8707 -1.3032 -1.4766 89DOPC C214 3117 6.106 3.395 7.889 -0.0210 0.5061 -0.3428 89DOPC H14R 3118 6.106 3.318 7.969 -0.9358 -0.3873 -1.1783 89DOPC H14S 3119 6.006 3.442 7.902 -0.1551 0.5792 -1.5139 89DOPC C215 3120 6.207 3.507 7.910 0.5835 0.7108 -1.1435 89DOPC H15R 3121 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91DOPC H18Y 3454 3.350 3.701 7.648 -0.0430 -0.9365 -0.8223 91DOPC H18Z 3455 3.436 3.868 7.638 1.6689 -0.2802 -1.7057 92DOPC N 3456 6.293 2.766 9.411 -0.1765 0.8528 0.7940 92DOPC C12 3457 6.238 2.808 9.270 0.5287 -0.0956 -0.4234 92DOPC H12A 3458 6.149 2.869 9.275 1.6256 1.6501 -0.9343 92DOPC H12B 3459 6.206 2.715 9.226 0.4121 -1.5744 2.5275 92DOPC C13 3460 6.399 2.667 9.387 0.5618 0.3047 -0.5934 92DOPC H13A 3461 6.470 2.701 9.314 -0.7541 -1.5986 -2.8858 92DOPC H13B 3462 6.453 2.645 9.478 -1.6408 1.8609 1.2122 92DOPC H13C 3463 6.361 2.579 9.338 -2.4386 1.5337 -0.6947 92DOPC C14 3464 6.179 2.701 9.497 0.3894 1.0000 0.0099 92DOPC H14A 3465 6.100 2.774 9.508 -0.3195 -0.0239 1.9894 92DOPC H14B 3466 6.138 2.610 9.457 1.0781 0.4785 0.4817 92DOPC H14C 3467 6.226 2.672 9.590 0.0206 -2.0957 -0.6911 92DOPC C15 3468 6.352 2.876 9.484 -0.3437 -0.7354 0.0451 92DOPC H15A 3469 6.442 2.914 9.438 0.0801 0.9979 2.1787 92DOPC H15B 3470 6.388 2.848 9.582 -0.1103 1.8862 0.7709 92DOPC H15C 3471 6.290 2.962 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6.559 3.090 7.485 0.8201 1.1294 -1.3403 92DOPC C212 3525 6.391 3.212 7.454 1.2129 0.0947 -0.1109 92DOPC H12R 3526 6.433 3.260 7.363 0.1193 -0.5166 -0.9782 92DOPC H12S 3527 6.323 3.276 7.513 -1.3752 -4.4349 2.4461 92DOPC C213 3528 6.295 3.110 7.395 0.0728 -0.4528 -0.8191 92DOPC H13R 3529 6.347 3.041 7.326 3.4478 -0.1904 1.2271 92DOPC H13S 3530 6.204 3.155 7.349 -1.3339 0.5674 2.5692 92DOPC C214 3531 6.240 3.011 7.493 -0.5043 0.3162 -0.1070 92DOPC H14R 3532 6.181 3.076 7.562 -0.0262 1.0995 -0.4165 92DOPC H14S 3533 6.328 2.974 7.550 0.9746 1.6403 -1.4168 92DOPC C215 3534 6.173 2.896 7.424 0.0726 -0.1674 0.4021 92DOPC H15R 3535 6.151 2.818 7.500 1.3016 -1.3939 -0.4649 92DOPC H15S 3536 6.249 2.857 7.353 -0.5497 0.0673 -0.4050 92DOPC C216 3537 6.037 2.928 7.357 -0.3979 0.0607 0.2774 92DOPC H16R 3538 6.056 3.002 7.276 1.4773 -0.6624 0.0129 92DOPC H16S 3539 5.968 2.978 7.428 -0.6007 3.3141 -1.9812 92DOPC C217 3540 5.975 2.799 7.291 0.1697 -0.5735 0.6477 92DOPC H17R 3541 5.912 2.727 7.347 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7.258 7.648 -0.5502 0.6383 0.7034 98DOPC H12Y 4402 4.283 7.232 7.827 -0.4485 0.3028 -0.3022 98DOPC C313 4403 4.378 7.065 7.733 0.3626 0.3336 -0.6918 98DOPC H13X 4404 4.461 7.043 7.662 0.9049 2.2627 -0.7109 98DOPC H13Y 4405 4.415 7.028 7.831 3.6602 -2.1456 -2.6536 98DOPC C314 4406 4.261 6.983 7.691 0.2432 -0.2056 0.3295 98DOPC H14X 4407 4.277 6.878 7.723 3.1823 0.1070 0.2098 98DOPC H14Y 4408 4.163 7.013 7.733 -0.3470 -0.7030 -0.6598 98DOPC C315 4409 4.248 6.993 7.541 -0.0414 0.3553 1.3715 98DOPC H15X 4410 4.350 6.974 7.501 0.1434 1.5691 1.2179 98DOPC H15Y 4411 4.227 7.098 7.513 0.3623 0.5828 1.8930 98DOPC C316 4412 4.146 6.896 7.491 0.2529 -0.3290 0.2930 98DOPC H16X 4413 4.151 6.790 7.522 -0.8791 -0.8292 -1.1296 98DOPC H16Y 4414 4.047 6.937 7.524 0.0145 1.9535 -2.7754 98DOPC C317 4415 4.145 6.890 7.337 -0.2674 -0.1541 0.5452 98DOPC H17X 4416 4.132 6.989 7.288 -0.9399 -1.5126 -2.2179 98DOPC H17Y 4417 4.235 6.849 7.287 -2.1224 -2.5297 -1.1110 98DOPC C318 4418 4.039 6.790 7.283 0.6997 -0.4163 0.5633 98DOPC H18X 4419 4.050 6.689 7.327 -1.6735 -0.9681 0.0153 98DOPC H18Y 4420 3.936 6.826 7.304 -0.5523 -2.7671 -1.1201 98DOPC H18Z 4421 4.051 6.783 7.173 0.6346 -0.5452 0.5651 99DOPC N 4422 3.202 3.644 9.243 -0.4296 -0.7411 -0.3271 99DOPC C12 4423 3.334 3.616 9.317 -0.4919 -0.1047 0.0405 99DOPC H12A 4424 3.358 3.511 9.309 1.1497 0.3287 -1.2836 99DOPC H12B 4425 3.317 3.630 9.423 1.1659 2.0875 0.1091 99DOPC C13 4426 3.108 3.540 9.287 0.1493 -0.3289 -0.0271 99DOPC H13A 4427 3.081 3.544 9.391 -0.4524 -1.4148 -0.1221 99DOPC H13B 4428 3.023 3.546 9.220 -0.2640 1.9205 0.6162 99DOPC H13C 4429 3.154 3.445 9.262 2.3279 0.8244 -0.6741 99DOPC C14 4430 3.211 3.663 9.091 -0.2402 0.2912 -0.2197 99DOPC H14A 4431 3.110 3.666 9.054 0.0851 2.8358 -1.1137 99DOPC H14B 4432 3.281 3.744 9.072 -2.2764 2.1929 0.0699 99DOPC H14C 4433 3.258 3.573 9.053 -1.9830 -0.4018 -0.8242 99DOPC C15 4434 3.140 3.772 9.290 0.5045 0.6875 -0.2527 99DOPC H15A 4435 3.201 3.837 9.352 -0.6585 2.0709 -0.4867 99DOPC H15B 4436 3.049 3.744 9.340 -0.3098 4.3694 0.6729 99DOPC H15C 4437 3.109 3.836 9.209 0.3785 0.1562 -0.6282 99DOPC C11 4438 3.457 3.701 9.273 -0.0616 -0.2932 1.2379 99DOPC H11A 4439 3.424 3.806 9.283 0.5319 -0.0096 0.3820 99DOPC H11B 4440 3.537 3.693 9.349 -0.0522 -0.2965 1.2287 99DOPC P 4441 3.580 3.559 9.095 -0.2724 0.0703 0.4394 99DOPC O13 4442 3.500 3.433 9.114 0.5914 -0.5686 1.0602 99DOPC O14 4443 3.709 3.552 9.165 -0.2316 -0.0504 0.0655 99DOPC O12 4444 3.492 3.683 9.136 0.4133 0.3087 -0.0686 99DOPC O11 4445 3.623 3.594 8.949 0.0760 -0.6280 0.7563 99DOPC C1 4446 3.596 3.724 8.898 -0.2948 -0.2615 -0.3550 99DOPC HA 4447 3.658 3.799 8.952 1.1717 -2.1371 0.6586 99DOPC HB 4448 3.491 3.757 8.914 0.2635 0.7288 1.6892 99DOPC C2 4449 3.619 3.732 8.743 0.5054 0.1863 -0.1661 99DOPC HS 4450 3.588 3.833 8.707 -1.7963 -0.6096 -0.5917 99DOPC O21 4451 3.536 3.628 8.687 0.8574 -0.1181 -0.0563 99DOPC C21 4452 3.408 3.665 8.674 -0.7332 -0.0378 0.4481 99DOPC O22 4453 3.365 3.777 8.703 0.2553 0.5857 0.1008 99DOPC C22 4454 3.326 3.547 8.614 0.0763 -0.0494 -0.3349 99DOPC H2R 4455 3.227 3.544 8.664 -1.0670 -1.4577 -2.4882 99DOPC H2S 4456 3.379 3.451 8.632 -0.0228 0.2209 1.5743 99DOPC C3 4457 3.771 3.703 8.715 0.3322 -0.5959 -0.4439 99DOPC HX 4458 3.798 3.601 8.748 0.5375 -1.1666 -2.2903 99DOPC HY 4459 3.827 3.779 8.773 0.2915 -0.4267 -0.6255 99DOPC O31 4460 3.786 3.708 8.574 -0.0833 0.2101 -0.2345 99DOPC C31 4461 3.776 3.820 8.518 0.1545 -0.0804 0.4270 99DOPC O32 4462 3.765 3.931 8.563 -0.0803 0.1228 0.1262 99DOPC C32 4463 3.772 3.798 8.363 0.0400 -0.3228 0.2830 99DOPC H2X 4464 3.858 3.738 8.327 -0.5510 0.2260 -2.1956 99DOPC H2Y 4465 3.679 3.737 8.350 -0.2693 0.1570 0.2386 99DOPC C23 4466 3.291 3.587 8.469 -0.2998 0.6421 0.0909 99DOPC H3R 4467 3.214 3.667 8.472 0.1494 1.1390 -1.0201 99DOPC H3S 4468 3.244 3.495 8.428 4.0349 -0.8519 -2.1551 99DOPC C24 4469 3.417 3.633 8.390 -0.1057 -0.1042 -0.1716 99DOPC H4R 4470 3.510 3.576 8.410 -0.1600 -0.0928 0.1123 99DOPC H4S 4471 3.448 3.736 8.419 1.9996 -0.1928 -1.8166 99DOPC C25 4472 3.393 3.632 8.231 -0.3054 -0.3690 -0.7166 99DOPC H5R 4473 3.332 3.540 8.218 -2.1999 0.7956 -0.4675 99DOPC H5S 4474 3.494 3.629 8.186 0.2153 1.0347 0.2884 99DOPC C26 4475 3.296 3.730 8.163 0.4697 -0.5067 -0.0548 99DOPC H6R 4476 3.334 3.834 8.163 -0.3297 -0.1984 0.9198 99DOPC H6S 4477 3.202 3.732 8.223 1.0173 -1.9772 0.9248 99DOPC C27 4478 3.257 3.678 8.026 0.2189 0.1758 0.0989 99DOPC H7R 4479 3.168 3.614 8.049 -1.3750 2.7687 1.7070 99DOPC H7S 4480 3.347 3.619 7.997 -1.0630 -1.6547 -0.3972 99DOPC C28 4481 3.217 3.787 7.927 -0.7156 -0.1860 0.2473 99DOPC H8R 4482 3.204 3.747 7.824 -3.7288 0.2213 0.3908 99DOPC H8S 4483 3.299 3.862 7.933 -2.3523 1.5695 2.2909 99DOPC C29 4484 3.103 3.875 7.966 -0.4892 -0.8015 0.1359 99DOPC H9R 4485 3.137 3.954 8.034 0.0709 -1.0679 0.1692 99DOPC C210 4486 2.981 3.877 7.912 -0.2293 -0.7672 0.5914 99DOPC H10R 4487 2.909 3.953 7.948 0.3868 -0.0805 0.4120 99DOPC C211 4488 2.922 3.803 7.797 -0.3179 -0.1144 -0.4814 99DOPC H11R 4489 2.854 3.723 7.834 -1.0459 1.3535 1.5025 99DOPC H11S 4490 2.987 3.749 7.725 -1.3774 1.1275 -2.4627 99DOPC C212 4491 2.834 3.901 7.709 -0.6595 0.3785 0.2822 99DOPC H12R 4492 2.909 3.978 7.681 1.4570 -1.5227 0.4478 99DOPC H12S 4493 2.757 3.952 7.771 -1.4788 -1.6537 0.9891 99DOPC C213 4494 2.776 3.846 7.579 0.4627 0.5680 0.3732 99DOPC H13R 4495 2.720 3.926 7.526 1.9952 1.1647 -0.4204 99DOPC H13S 4496 2.706 3.763 7.598 -0.9057 2.0108 2.0656 99DOPC C214 4497 2.877 3.800 7.484 -0.5205 -0.2206 0.6062 99DOPC H14R 4498 2.845 3.741 7.396 2.6136 -2.7385 0.9566 99DOPC H14S 4499 2.957 3.745 7.538 2.8692 3.6132 -0.0148 99DOPC C215 4500 2.947 3.914 7.407 0.6337 0.7845 -0.3266 99DOPC H15R 4501 2.989 3.988 7.478 0.4127 -0.4802 1.1820 99DOPC H15S 4502 2.871 3.964 7.344 1.8193 2.4996 -0.4535 99DOPC C216 4503 3.062 3.874 7.323 -0.2482 -0.2059 0.1756 99DOPC H16R 4504 3.119 3.807 7.392 2.4565 0.7779 -0.9775 99DOPC H16S 4505 3.126 3.965 7.316 -0.3308 -0.2322 -1.1178 99DOPC C217 4506 3.021 3.819 7.186 -1.3544 -0.0409 0.2009 99DOPC H17R 4507 2.938 3.886 7.153 -1.3277 1.4122 2.7763 99DOPC H17S 4508 2.975 3.718 7.189 0.9898 -1.1665 -0.2210 99DOPC C218 4509 3.139 3.832 7.086 -0.4437 -0.2365 0.1180 99DOPC H18R 4510 3.105 3.841 6.980 -1.4116 -0.3095 0.4095 99DOPC H18S 4511 3.194 3.737 7.074 1.4865 1.0237 -1.8550 99DOPC H18T 4512 3.208 3.916 7.112 2.2001 -2.6475 1.4075 99DOPC C33 4513 3.769 3.920 8.274 -0.4270 -0.0290 -0.6598 99DOPC H3X 4514 3.870 3.967 8.278 0.5972 -2.1325 -0.3721 99DOPC H3Y 4515 3.700 4.000 8.308 -0.4272 -0.5661 0.6515 99DOPC C34 4516 3.746 3.876 8.130 -0.5073 -0.2314 -0.2395 99DOPC H4X 4517 3.658 3.808 8.133 -0.5359 -0.1915 -0.1610 99DOPC H4Y 4518 3.827 3.814 8.087 -0.0914 -0.8192 1.3228 99DOPC C35 4519 3.712 3.980 8.024 0.5842 0.4864 0.4115 99DOPC H5X 4520 3.617 4.028 8.060 0.0467 0.4463 -0.9062 99DOPC H5Y 4521 3.694 3.924 7.930 1.8350 -0.9904 1.0196 99DOPC C36 4522 3.812 4.085 8.018 -0.1268 -0.5529 -0.7875 99DOPC H6X 4523 3.758 4.181 8.004 -0.8859 -0.2783 2.8148 99DOPC H6Y 4524 3.860 4.092 8.118 -0.2378 -2.7740 -0.5199 99DOPC C37 4525 3.927 4.053 7.919 -0.4792 -0.3466 -0.3806 99DOPC H7X 4526 4.007 4.126 7.946 0.4144 -1.7556 0.9786 99DOPC H7Y 4527 3.969 3.950 7.923 0.0620 -0.1208 -0.1384 99DOPC C38 4528 3.890 4.083 7.771 -0.1405 -0.2609 -0.4115 99DOPC H8X 4529 3.836 3.994 7.730 -0.9661 0.2342 -0.4249 99DOPC H8Y 4530 3.992 4.089 7.727 -0.6066 0.1151 -1.4945 99DOPC C39 4531 3.821 4.215 7.752 -0.4626 -0.5519 -0.1693 99DOPC H9X 4532 3.885 4.302 7.773 0.7604 -1.7045 1.0408 99DOPC C310 4533 3.711 4.231 7.683 0.8642 0.7281 0.3805 99DOPC H10X 4534 3.670 4.332 7.662 0.1587 0.4437 0.3543 99DOPC C311 4535 3.621 4.118 7.633 -0.1023 -0.5409 0.4311 99DOPC H11X 4536 3.515 4.139 7.661 0.2156 2.0082 -0.0543 99DOPC H11Y 4537 3.651 4.024 7.685 0.2345 -2.2442 -2.5925 99DOPC C312 4538 3.624 4.088 7.478 -0.1407 0.2850 -0.3454 99DOPC H12X 4539 3.625 3.979 7.454 0.6902 0.3835 -0.8042 99DOPC H12Y 4540 3.716 4.130 7.432 -0.4159 -0.2154 -1.3973 99DOPC C313 4541 3.494 4.149 7.413 0.1963 -0.8258 -0.1904 99DOPC H13X 4542 3.418 4.103 7.479 0.0513 -0.6051 -0.2045 99DOPC H13Y 4543 3.486 4.257 7.438 1.9921 -0.9863 1.3574 99DOPC C314 4544 3.471 4.136 7.263 0.2380 -0.1568 0.5845 99DOPC H14X 4545 3.458 4.031 7.232 -0.7429 0.1779 -0.1994 99DOPC H14Y 4546 3.369 4.173 7.239 0.2298 -0.3219 0.3688 99DOPC C315 4547 3.572 4.207 7.171 0.1058 0.3003 -0.0892 99DOPC H15X 4548 3.541 4.194 7.065 0.1673 1.1365 -0.2185 99DOPC H15Y 4549 3.672 4.163 7.191 -0.6921 -1.8293 -0.5033 99DOPC C316 4550 3.578 4.365 7.189 0.7272 0.4326 -0.2781 99DOPC H16X 4551 3.560 4.395 7.294 1.0827 -0.1811 -0.0414 99DOPC H16Y 4552 3.677 4.402 7.154 1.5169 -2.1208 -0.9692 99DOPC C317 4553 3.485 4.431 7.095 0.0457 -0.2568 -0.6024 99DOPC H17X 4554 3.499 4.408 6.988 0.4922 -1.8080 -0.2300 99DOPC H17Y 4555 3.378 4.410 7.117 -0.0702 0.2748 -0.6282 99DOPC C318 4556 3.523 4.578 7.095 -0.1932 0.0633 0.2206 99DOPC H18X 4557 3.434 4.627 7.050 -0.0795 0.6203 0.5948 99DOPC H18Y 4558 3.540 4.615 7.198 -0.2687 0.0087 0.2528 99DOPC H18Z 4559 3.607 4.582 7.022 -0.4333 -0.8386 -0.1274 100DOPC N 4560 7.097 5.394 8.809 -0.7812 -0.4856 -0.0432 100DOPC C12 4561 7.180 5.361 8.686 0.3593 -0.4445 0.0316 100DOPC H12A 4562 7.131 5.284 8.628 -0.4381 -1.3500 1.8438 100DOPC H12B 4563 7.276 5.316 8.709 0.7349 -0.2894 -1.1504 100DOPC C13 4564 6.963 5.462 8.792 -0.7883 -0.1040 -0.4184 100DOPC H13A 4565 6.979 5.552 8.735 0.4621 -0.3510 -0.4703 100DOPC H13B 4566 6.893 5.403 8.734 -1.3155 1.5681 -1.5626 100DOPC H13C 4567 6.922 5.499 8.885 -0.8627 0.0404 -0.5076 100DOPC C14 4568 7.166 5.482 8.907 -0.0761 0.3774 -0.6186 100DOPC H14A 4569 7.120 5.481 9.005 2.0118 -2.5593 0.4589 100DOPC H14B 4570 7.265 5.444 8.927 -0.0999 0.6074 -0.0369 100DOPC H14C 4571 7.174 5.583 8.869 0.5143 0.3516 -0.5666 100DOPC C15 4572 7.070 5.264 8.876 -0.0182 0.3069 -0.1027 100DOPC H15A 4573 7.024 5.265 8.974 2.0164 -0.8766 0.9223 100DOPC H15B 4574 7.160 5.207 8.893 2.6977 3.8442 -1.3127 100DOPC H15C 4575 7.000 5.210 8.813 -0.0531 -0.1130 0.2928 100DOPC C11 4576 7.196 5.477 8.589 -0.3806 0.1299 0.7565 100DOPC H11A 4577 7.216 5.438 8.487 2.0722 0.7337 0.9607 100DOPC H11B 4578 7.098 5.527 8.575 -1.6218 -2.2910 0.2602 100DOPC P 4579 7.336 5.695 8.558 0.1858 -0.1676 -0.2974 100DOPC O13 4580 7.444 5.747 8.640 0.0980 0.5466 -0.0881 100DOPC O14 4581 7.214 5.775 8.538 0.5469 -0.2683 -0.3751 100DOPC O12 4582 7.305 5.562 8.634 -0.4003 0.1229 -0.7347 100DOPC O11 4583 7.396 5.650 8.417 0.4897 0.8406 0.1021 100DOPC C1 4584 7.351 5.688 8.289 0.6623 -0.4212 -0.8177 100DOPC HA 4585 7.314 5.792 8.282 -3.1489 -1.6320 -1.0819 100DOPC HB 4586 7.255 5.637 8.262 0.6555 -0.6503 -0.3666 100DOPC C2 4587 7.446 5.652 8.171 -0.6191 0.3019 -0.2081 100DOPC HS 4588 7.402 5.693 8.077 -2.0388 1.2390 0.8332 100DOPC O21 4589 7.467 5.504 8.165 -0.2706 0.4898 -0.5426 100DOPC C21 4590 7.371 5.444 8.110 0.2365 -0.5693 0.5147 100DOPC O22 4591 7.271 5.491 8.058 -0.2559 -0.1991 0.3454 100DOPC C22 4592 7.406 5.295 8.102 -0.3037 0.7755 0.0193 100DOPC H2R 4593 7.364 5.252 8.196 -1.4648 2.8364 0.5156 100DOPC H2S 4594 7.517 5.282 8.102 -0.3161 0.6295 -0.5682 100DOPC C3 4595 7.578 5.731 8.196 -0.5608 -0.9485 0.1202 100DOPC HX 4596 7.621 5.722 8.298 0.2696 -3.2062 -0.3561 100DOPC HY 4597 7.556 5.839 8.182 2.8704 -0.1241 0.2908 100DOPC O31 4598 7.676 5.699 8.092 0.4542 0.4721 -0.1058 100DOPC C31 4599 7.765 5.612 8.130 0.3584 -0.7259 -0.0295 100DOPC O32 4600 7.770 5.559 8.236 -0.1718 0.2667 0.0691 100DOPC C32 4601 7.876 5.612 8.024 0.2748 -0.2865 0.4254 100DOPC H2X 4602 7.932 5.706 8.039 -1.1874 0.9334 -1.3083 100DOPC H2Y 4603 7.946 5.529 8.048 0.5870 -0.6532 -1.5689 100DOPC C23 4604 7.339 5.232 7.978 0.4798 -0.1470 -0.1750 100DOPC H3R 4605 7.245 5.287 7.956 -1.1090 -2.5080 0.3206 100DOPC H3S 4606 7.325 5.128 8.016 -0.3410 0.4498 1.2472 100DOPC C24 4607 7.422 5.227 7.846 0.3515 0.5361 0.3339 100DOPC H4R 4608 7.477 5.323 7.842 -1.1797 1.4072 -1.5835 100DOPC H4S 4609 7.343 5.237 7.768 0.0314 0.3286 0.6310 100DOPC C25 4610 7.517 5.114 7.821 -0.7653 0.1044 -0.4208 100DOPC H5R 4611 7.547 5.083 7.924 -4.5626 -0.8065 0.6011 100DOPC H5S 4612 7.615 5.151 7.785 -0.7196 -0.4729 -0.8950 100DOPC C26 4613 7.473 5.002 7.724 -0.3495 0.1810 -0.4470 100DOPC H6R 4614 7.434 5.050 7.631 0.2262 -1.9357 -1.8618 100DOPC H6S 4615 7.392 4.957 7.786 -0.5796 -0.0907 -0.9381 100DOPC C27 4616 7.579 4.903 7.679 -0.2822 0.3951 0.8274 100DOPC H7R 4617 7.611 4.847 7.769 -0.1924 0.4442 0.8256 100DOPC H7S 4618 7.662 4.967 7.642 1.0301 -2.4642 -1.6809 100DOPC C28 4619 7.522 4.811 7.573 0.4062 -0.1918 -0.1250 100DOPC H8R 4620 7.474 4.874 7.495 0.4011 0.6226 0.5249 100DOPC H8S 4621 7.432 4.754 7.603 -0.8570 0.8411 -1.7845 100DOPC C29 4622 7.630 4.725 7.519 0.0743 -0.7328 1.0855 100DOPC H9R 4623 7.692 4.683 7.599 -0.7709 0.6006 2.5088 100DOPC C210 4624 7.677 4.705 7.398 -0.2898 -0.2386 0.3226 100DOPC H10R 4625 7.771 4.647 7.397 1.1109 1.8158 2.0996 100DOPC C211 4626 7.629 4.749 7.262 -0.0775 -0.4452 -0.3323 100DOPC H11R 4627 7.687 4.838 7.232 -2.2758 0.8539 -0.9191 100DOPC H11S 4628 7.521 4.777 7.268 0.1696 0.5365 -0.4663 100DOPC C212 4629 7.646 4.632 7.155 -0.3151 -0.6938 -0.0849 100DOPC H12R 4630 7.603 4.547 7.212 -1.9288 -0.3057 -0.6743 100DOPC H12S 4631 7.753 4.607 7.141 0.2408 2.1039 -1.7301 100DOPC C213 4632 7.565 4.656 7.024 0.1237 -0.1060 0.4075 100DOPC H13R 4633 7.463 4.687 7.056 -0.0439 0.3501 -0.5329 100DOPC H13S 4634 7.557 4.561 6.968 0.1045 -0.2501 0.6527 100DOPC C214 4635 7.620 4.772 6.936 0.0158 0.9524 -0.2624 100DOPC H14R 4636 7.642 4.863 6.996 -1.0855 0.3438 1.1269 100DOPC H14S 4637 7.535 4.812 6.877 -1.3372 -0.3741 0.7211 100DOPC C215 4638 7.736 4.722 6.856 0.1979 0.5358 -0.3382 100DOPC H15R 4639 7.801 4.671 6.930 -1.5706 0.1514 1.0428 100DOPC H15S 4640 7.779 4.817 6.819 -2.8085 0.8211 -3.6983 100DOPC C216 4641 7.694 4.646 6.732 -0.8411 0.6479 0.1398 100DOPC H16R 4642 7.592 4.679 6.702 -0.9681 -0.8926 -1.1845 100DOPC H16S 4643 7.682 4.538 6.756 0.3044 0.2182 -1.1131 100DOPC C217 4644 7.800 4.668 6.617 0.1016 0.5818 0.4602 100DOPC H17R 4645 7.901 4.630 6.642 0.2535 0.6429 -0.0547 100DOPC H17S 4646 7.780 4.776 6.601 -3.3570 -0.0898 -0.7327 100DOPC C218 4647 7.753 4.600 6.484 -0.8061 0.5065 -0.4824 100DOPC H18R 4648 7.748 4.489 6.490 -2.6391 0.5844 0.5706 100DOPC H18S 4649 7.816 4.631 6.399 -1.8782 2.5334 -0.6040 100DOPC H18T 4650 7.651 4.632 6.452 -0.7869 1.7533 0.6422 100DOPC C33 4651 7.811 5.587 7.879 -0.0836 0.1318 0.1513 100DOPC H3X 4652 7.775 5.683 7.836 -3.1693 -0.2255 1.6408 100DOPC H3Y 4653 7.725 5.516 7.874 0.1347 -0.1267 0.0729 100DOPC C34 4654 7.932 5.525 7.799 0.9582 0.3904 0.5269 100DOPC H4X 4655 7.962 5.425 7.837 1.2054 0.0984 -0.4243 100DOPC H4Y 4656 8.010 5.599 7.826 1.1786 -0.0725 1.1805 100DOPC C35 4657 7.898 5.510 7.653 -0.0332 0.1825 -0.4992 100DOPC H5X 4658 7.991 5.478 7.602 0.1832 -1.0417 0.6060 100DOPC H5Y 4659 7.860 5.603 7.606 0.3132 0.2641 -0.6213 100DOPC C36 4660 7.799 5.396 7.634 0.2988 -0.0864 0.7507 100DOPC H6X 4661 7.844 5.299 7.664 -3.1132 -1.9419 0.3577 100DOPC H6Y 4662 7.700 5.414 7.682 0.0054 0.7423 -0.1285 100DOPC C37 4663 7.782 5.383 7.478 -0.2023 -0.3817 0.2422 100DOPC H7X 4664 7.707 5.453 7.437 -0.6399 0.3306 2.1633 100DOPC H7Y 4665 7.884 5.410 7.442 0.7209 0.4749 3.1899 100DOPC C38 4666 7.749 5.244 7.422 0.8515 0.9089 0.0329 100DOPC H8X 4667 7.810 5.165 7.471 -3.1551 -1.9937 0.8848 100DOPC H8Y 4668 7.784 5.241 7.316 2.4562 1.6203 0.5187 100DOPC C39 4669 7.605 5.216 7.449 0.4252 -0.0942 0.0743 100DOPC H9X 4670 7.575 5.224 7.554 0.1901 -1.9744 0.1886 100DOPC C310 4671 7.505 5.200 7.361 0.1672 -0.1082 0.1627 100DOPC H10X 4672 7.401 5.199 7.396 0.1517 4.6567 0.9346 100DOPC C311 4673 7.525 5.200 7.217 -0.0917 0.2708 0.8373 100DOPC H11X 4674 7.453 5.130 7.168 0.3002 0.7840 -0.5079 100DOPC H11Y 4675 7.629 5.168 7.197 -0.1102 -0.2772 1.5650 100DOPC C312 4676 7.502 5.335 7.144 -0.3078 0.1830 0.0570 100DOPC H12X 4677 7.602 5.382 7.159 -0.5250 1.2200 -1.5255 100DOPC H12Y 4678 7.426 5.397 7.195 0.2298 -0.3237 1.5450 100DOPC C313 4679 7.461 5.310 6.997 -0.3023 0.5348 0.0859 100DOPC H13X 4680 7.528 5.238 6.945 0.4570 0.1773 1.5164 100DOPC H13Y 4681 7.356 5.275 6.992 -0.7611 1.6778 1.2166 100DOPC C314 4682 7.486 5.447 6.927 0.2863 -0.6272 -0.2138 100DOPC H14X 4683 7.422 5.525 6.973 0.4317 -0.0767 -0.9194 100DOPC H14Y 4684 7.592 5.477 6.941 -0.1167 1.6671 -1.5494 100DOPC C315 4685 7.473 5.433 6.779 0.9900 0.3120 -0.0004 100DOPC H15X 4686 7.373 5.387 6.768 0.7112 0.2813 2.2172 100DOPC H15Y 4687 7.551 5.362 6.745 0.6679 -0.6811 1.2755 100DOPC C316 4688 7.486 5.566 6.697 0.1423 -0.4753 0.2961 100DOPC H16X 4689 7.585 5.602 6.733 1.1719 0.9081 -3.4780 100DOPC H16Y 4690 7.494 5.543 6.589 -0.1089 -1.1525 0.4139 100DOPC C317 4691 7.371 5.652 6.739 -0.3136 0.1726 -0.0357 100DOPC H17X 4692 7.278 5.591 6.750 0.2557 -0.7711 -0.3570 100DOPC H17Y 4693 7.394 5.712 6.830 1.6766 1.7548 -1.4952 100DOPC C318 4694 7.353 5.770 6.637 0.5807 -0.3743 -0.0951 100DOPC H18X 4695 7.438 5.842 6.639 -0.8247 1.3432 0.5579 100DOPC H18Y 4696 7.339 5.726 6.536 0.3655 -1.6805 0.4951 100DOPC H18Z 4697 7.259 5.827 6.652 -0.6538 -2.1887 -0.6778 101DOPC N 4698 4.566 6.780 9.129 0.1325 -0.8417 -0.1570 101DOPC C12 4699 4.457 6.890 9.129 -0.2055 -0.2925 0.6520 101DOPC H12A 4700 4.508 6.985 9.125 1.8571 -1.3776 -0.9188 101DOPC H12B 4701 4.390 6.877 9.213 -1.6700 -0.3876 -0.4976 101DOPC C13 4702 4.492 6.649 9.126 0.6799 0.0016 -0.2001 101DOPC H13A 4703 4.422 6.648 9.209 -2.2226 0.7051 -2.4394 101DOPC H13B 4704 4.428 6.646 9.038 1.2613 1.6661 -0.7371 101DOPC H13C 4705 4.556 6.563 9.125 -0.6647 -1.1382 2.3174 101DOPC C14 4706 4.665 6.788 9.240 -0.3703 0.4466 -0.3456 101DOPC H14A 4707 4.623 6.793 9.340 1.1621 1.0700 0.3001 101DOPC H14B 4708 4.733 6.704 9.247 0.7442 1.4409 1.3116 101DOPC H14C 4709 4.729 6.874 9.227 0.7148 -0.3876 -0.6600 101DOPC C15 4710 4.641 6.799 9.004 -0.2255 0.2568 0.5187 101DOPC H15A 4711 4.745 6.775 9.014 -0.2681 -0.0821 0.1666 101DOPC H15B 4712 4.634 6.901 8.967 0.3064 0.2507 0.3951 101DOPC H15C 4713 4.605 6.739 8.922 1.6788 -1.1023 0.6224 101DOPC C11 4714 4.359 6.872 9.011 0.7225 0.0513 -1.0334 101DOPC H11A 4715 4.350 6.974 8.968 -0.0036 1.7685 2.7551 101DOPC H11B 4716 4.382 6.792 8.938 0.7579 -2.4835 1.5609 101DOPC P 4717 4.165 6.925 9.183 -0.1256 0.0149 -0.1782 101DOPC O13 4718 4.215 7.062 9.173 -0.5778 -0.7427 0.2009 101DOPC O14 4719 4.183 6.866 9.319 -0.1600 0.3708 -0.1902 101DOPC O12 4720 4.232 6.830 9.075 0.0023 -0.4724 -0.5080 101DOPC O11 4721 4.012 6.917 9.165 0.3297 0.0612 0.3693 101DOPC C1 4722 3.934 6.800 9.131 -0.6277 -0.2766 0.0484 101DOPC HA 4723 3.834 6.824 9.173 -0.7494 -1.3024 0.3760 101DOPC HB 4724 3.969 6.710 9.185 -1.7644 -1.6407 -1.4172 101DOPC C2 4725 3.927 6.772 8.978 -0.3618 -0.4604 0.6161 101DOPC HS 4726 4.001 6.692 8.957 0.7196 0.3750 1.1254 101DOPC O21 4727 3.944 6.899 8.908 0.9635 0.1622 0.0149 101DOPC C21 4728 4.035 6.901 8.813 -0.3431 -0.2378 -0.0452 101DOPC O22 4729 4.078 6.798 8.767 -0.1801 -0.2189 0.5146 101DOPC C22 4730 4.063 7.047 8.770 0.2675 0.0654 0.1292 101DOPC H2R 4731 4.103 7.099 8.860 1.4725 2.6761 -1.7785 101DOPC H2S 4732 3.966 7.098 8.754 0.3226 0.3578 0.7241 101DOPC C3 4733 3.799 6.700 8.926 0.3812 -0.1091 -0.1622 101DOPC HX 4734 3.732 6.789 8.924 1.9944 1.1492 -0.0185 101DOPC HY 4735 3.747 6.629 8.994 -2.1550 -0.5479 -2.3857 101DOPC O31 4736 3.803 6.661 8.787 -0.8395 -0.0989 -0.6504 101DOPC C31 4737 3.833 6.537 8.769 -0.3247 0.3523 0.4750 101DOPC O32 4738 3.866 6.458 8.863 0.1973 -0.1842 0.4270 101DOPC C32 4739 3.841 6.520 8.615 0.1345 0.1781 0.0062 101DOPC H2X 4740 3.850 6.413 8.587 0.5534 0.6067 -1.6052 101DOPC H2Y 4741 3.746 6.565 8.579 0.5802 1.1590 0.0215 101DOPC C23 4742 4.159 7.066 8.651 -0.1773 0.8703 -0.0298 101DOPC H3R 4743 4.258 7.027 8.683 -0.7004 0.8808 1.7339 101DOPC H3S 4744 4.178 7.175 8.640 1.3044 0.6249 -0.0848 101DOPC C24 4745 4.098 7.013 8.518 0.7479 -0.0087 -0.4054 101DOPC H4R 4746 4.000 7.064 8.507 -0.9569 -2.9955 -0.0880 101DOPC H4S 4747 4.062 6.909 8.510 0.2179 0.0732 0.6678 101DOPC C25 4748 4.175 7.047 8.384 -0.3267 0.1174 -0.0344 101DOPC H5R 4749 4.184 7.157 8.374 1.1307 -0.1318 -2.1743 101DOPC H5S 4750 4.111 7.017 8.298 -2.0308 0.4737 1.0597 101DOPC C26 4751 4.307 6.963 8.379 -0.2310 0.2622 0.5438 101DOPC H6R 4752 4.285 6.860 8.414 -1.0052 0.7847 1.6656 101DOPC H6S 4753 4.379 6.999 8.455 0.4146 1.2351 -0.4784 101DOPC C27 4754 4.370 6.961 8.232 -0.2495 -0.1975 -0.0590 101DOPC H7R 4755 4.297 6.933 8.152 -0.6839 -2.1708 0.9593 101DOPC H7S 4756 4.443 6.877 8.227 -2.0424 -1.7559 -1.5209 101DOPC C28 4757 4.437 7.093 8.185 -0.3898 0.0742 -0.4400 101DOPC H8R 4758 4.363 7.175 8.195 0.4316 1.3119 -3.5203 101DOPC H8S 4759 4.462 7.076 8.078 1.6629 -2.1768 0.2940 101DOPC C29 4760 4.555 7.131 8.266 0.2520 0.0285 -0.3175 101DOPC H9R 4761 4.533 7.159 8.370 1.0557 1.0260 -0.4026 101DOPC C210 4762 4.682 7.125 8.225 -0.4058 0.3371 0.2002 101DOPC H10R 4763 4.765 7.152 8.292 -0.0919 -1.9083 0.7904 101DOPC C211 4764 4.736 7.085 8.087 -0.8684 -0.4619 0.1870 101DOPC H11R 4765 4.651 7.055 8.021 -1.0853 1.8401 -0.6823 101DOPC H11S 4766 4.805 6.998 8.087 -1.3933 -0.9333 -1.4698 101DOPC C212 4767 4.808 7.205 8.021 0.4406 0.0174 0.1837 101DOPC H12R 4768 4.906 7.214 8.073 0.4790 0.3279 0.0602 101DOPC H12S 4769 4.747 7.298 8.019 1.3390 0.6163 -0.7041 101DOPC C213 4770 4.841 7.175 7.875 -0.0893 0.3926 0.5046 101DOPC H13R 4771 4.751 7.163 7.811 -0.3512 0.5263 0.8474 101DOPC H13S 4772 4.902 7.082 7.878 0.0759 0.5220 2.7533 101DOPC C214 4773 4.928 7.278 7.806 0.7763 0.4204 0.5545 101DOPC H14R 4774 5.028 7.303 7.848 0.6300 0.7931 0.6819 101DOPC H14S 4775 4.870 7.371 7.821 1.1100 0.9132 -1.0052 101DOPC C215 4776 4.934 7.251 7.657 0.1905 0.3284 0.0332 101DOPC H15R 4777 4.834 7.236 7.611 0.2031 4.7678 -1.9257 101DOPC H15S 4778 4.988 7.157 7.630 0.5124 0.4638 0.1995 101DOPC C216 4779 4.995 7.372 7.579 0.2485 -0.0110 -0.9693 101DOPC H16R 4780 5.104 7.382 7.599 0.5241 -2.7024 -0.6500 101DOPC H16S 4781 4.941 7.465 7.606 -0.6320 -0.9758 0.7531 101DOPC C217 4782 4.976 7.373 7.424 0.5673 -0.0078 -0.3211 101DOPC H17R 4783 4.872 7.362 7.384 0.3654 1.0484 -0.1090 101DOPC H17S 4784 5.033 7.287 7.383 -0.0531 0.3043 -1.9176 101DOPC C218 4785 5.031 7.491 7.340 -0.4194 0.1115 0.1529 101DOPC H18R 4786 4.949 7.558 7.306 -1.1839 -0.6744 0.4089 101DOPC H18S 4787 5.066 7.440 7.248 -1.3345 0.6312 -0.5075 101DOPC H18T 4788 5.108 7.552 7.391 -1.5324 1.2939 0.4812 101DOPC C33 4789 3.953 6.585 8.536 0.5595 -0.3234 0.1668 101DOPC H3X 4790 4.049 6.545 8.574 0.8312 0.4961 0.3800 101DOPC H3Y 4791 3.948 6.695 8.556 -2.5030 -0.1566 -0.9307 101DOPC C34 4792 3.958 6.556 8.385 0.4448 -0.1680 -0.0956 101DOPC H4X 4793 3.887 6.620 8.329 0.6162 -1.4075 -1.7933 101DOPC H4Y 4794 3.938 6.448 8.368 -0.8714 0.0068 0.2475 101DOPC C35 4795 4.093 6.593 8.330 0.3814 -0.0825 0.4109 101DOPC H5X 4796 4.169 6.530 8.380 -1.4008 -1.5361 1.4269 101DOPC H5Y 4797 4.101 6.701 8.354 -0.4055 0.8306 -2.8596 101DOPC C36 4798 4.093 6.566 8.177 0.0487 -0.5999 0.4040 101DOPC H6X 4799 4.068 6.460 8.154 -1.6189 -0.6084 2.0604 101DOPC H6Y 4800 4.004 6.618 8.134 2.0944 2.1276 -0.8501 101DOPC C37 4801 4.212 6.616 8.095 -0.6199 0.5303 0.0296 101DOPC H7X 4802 4.224 6.724 8.115 -0.9377 0.4682 0.5858 101DOPC H7Y 4803 4.302 6.559 8.125 0.0496 0.8818 -1.2758 101DOPC C38 4804 4.202 6.597 7.939 0.0956 -0.9856 -0.3687 101DOPC H8X 4805 4.278 6.655 7.881 -3.0345 0.6130 -3.2134 101DOPC H8Y 4806 4.108 6.647 7.908 0.7610 -1.0096 -2.6059 101DOPC C39 4807 4.199 6.456 7.894 -0.2462 -0.0651 -0.1933 101DOPC H9X 4808 4.192 6.378 7.972 -1.1815 -0.3796 -0.5763 101DOPC C310 4809 4.223 6.423 7.767 0.3867 -0.4853 0.4012 101DOPC H10X 4810 4.202 6.316 7.749 -0.6332 -0.3239 0.6121 101DOPC C311 4811 4.245 6.512 7.648 -0.3809 -0.4307 0.6917 101DOPC H11X 4812 4.270 6.617 7.675 0.4148 -0.3352 -0.3465 101DOPC H11Y 4813 4.145 6.522 7.601 0.8297 3.1443 -1.5158 101DOPC C312 4814 4.355 6.466 7.546 -0.0042 -0.5512 0.1227 101DOPC H12X 4815 4.312 6.377 7.494 -2.4936 1.8310 -2.1874 101DOPC H12Y 4816 4.448 6.450 7.606 -1.0463 -2.1687 1.3910 101DOPC C313 4817 4.387 6.565 7.434 -0.5093 -0.3474 0.6900 101DOPC H13X 4818 4.296 6.579 7.372 -1.8294 -0.5642 2.4905 101DOPC H13Y 4819 4.404 6.660 7.489 0.4907 0.9246 -1.6980 101DOPC C314 4820 4.516 6.519 7.368 -0.6322 -0.3866 -0.0276 101DOPC H14X 4821 4.602 6.515 7.438 -0.1197 0.8521 -0.5564 101DOPC H14Y 4822 4.498 6.414 7.337 1.6729 -0.4596 -1.3790 101DOPC C315 4823 4.546 6.603 7.248 0.1414 -0.9152 0.3536 101DOPC H15X 4824 4.642 6.565 7.206 -0.4215 -1.9127 -0.0553 101DOPC H15Y 4825 4.552 6.710 7.278 -3.1657 -0.6093 0.2879 101DOPC C316 4826 4.448 6.599 7.122 1.0406 -0.2342 -0.4300 101DOPC H16X 4827 4.456 6.500 7.073 -1.7959 -0.5523 -0.4367 101DOPC H16Y 4828 4.343 6.613 7.155 1.3397 2.7438 -0.5107 101DOPC C317 4829 4.471 6.716 7.023 1.5288 0.0007 0.3745 101DOPC H17X 4830 4.469 6.814 7.075 -2.6437 -1.2864 3.1787 101DOPC H17Y 4831 4.570 6.726 6.974 1.3907 0.1750 0.1265 101DOPC C318 4832 4.372 6.720 6.905 0.1164 -0.0909 -0.4752 101DOPC H18X 4833 4.377 6.819 6.857 -0.0662 -0.6420 -1.6562 101DOPC H18Y 4834 4.404 6.647 6.828 1.0624 -0.5274 0.3026 101DOPC H18Z 4835 4.267 6.709 6.940 0.1298 1.5637 0.1692 102DOPC N 4836 5.392 2.557 8.876 -0.0107 0.7717 -0.2416 102DOPC C12 4837 5.542 2.549 8.848 -0.1435 -0.2850 0.0190 102DOPC H12A 4838 5.592 2.496 8.927 3.7616 2.2778 -0.4300 102DOPC H12B 4839 5.586 2.648 8.857 0.0730 -0.0330 -2.8526 102DOPC C13 4840 5.362 2.594 9.014 -0.2861 0.6545 -0.0138 102DOPC H13A 4841 5.386 2.699 9.024 -1.0021 0.9114 -0.9200 102DOPC H13B 4842 5.259 2.565 9.024 -0.7882 2.5251 0.6513 102DOPC H13C 4843 5.421 2.539 9.087 -1.7035 0.6289 1.1614 102DOPC C14 4844 5.336 2.422 8.848 -0.4554 0.2092 0.7628 102DOPC H14A 4845 5.228 2.417 8.860 -0.3907 -0.6394 1.0239 102DOPC H14B 4846 5.366 2.385 8.751 0.5252 -2.4859 2.0012 102DOPC H14C 4847 5.375 2.346 8.914 -0.3015 0.1025 0.5477 102DOPC C15 4848 5.330 2.658 8.782 0.0920 0.7328 -0.0986 102DOPC H15A 4849 5.223 2.658 8.797 0.0511 -0.4308 -0.3166 102DOPC H15B 4850 5.344 2.611 8.686 -0.6122 -0.7292 0.4913 102DOPC H15C 4851 5.377 2.755 8.794 -2.5073 2.1281 -0.3716 102DOPC C11 4852 5.572 2.494 8.705 0.2992 -0.7780 -0.3129 102DOPC H11A 4853 5.501 2.529 8.627 0.3674 -1.2561 -0.5949 102DOPC H11B 4854 5.672 2.534 8.679 -0.2022 1.1946 0.6466 102DOPC P 4855 5.690 2.271 8.776 0.4787 -0.0426 -0.3634 102DOPC O13 4856 5.623 2.163 8.855 0.2261 0.0417 0.3587 102DOPC O14 4857 5.770 2.357 8.863 -0.2962 -1.3588 0.0454 102DOPC O12 4858 5.579 2.354 8.699 0.0759 0.2336 -0.0219 102DOPC O11 4859 5.785 2.209 8.664 -0.5352 -0.2828 -0.0287 102DOPC C1 4860 5.865 2.296 8.581 -0.1983 0.0531 0.0708 102DOPC HA 4861 5.943 2.349 8.640 -1.0787 -0.0096 1.3229 102DOPC HB 4862 5.798 2.365 8.523 -0.6882 -0.7872 -0.3811 102DOPC C2 4863 5.930 2.217 8.464 -0.1345 0.2471 -0.1133 102DOPC HS 4864 5.994 2.143 8.517 0.3973 -0.9139 -2.2818 102DOPC O21 4865 6.012 2.306 8.381 0.8240 0.8652 0.3836 102DOPC C21 4866 6.103 2.233 8.318 0.6115 -0.3973 -0.3030 102DOPC O22 4867 6.117 2.108 8.316 -0.0982 -0.4857 -0.2366 102DOPC C22 4868 6.195 2.327 8.243 0.2641 -0.0037 -0.8605 102DOPC H2R 4869 6.261 2.357 8.328 -0.7719 1.5313 -0.5456 102DOPC H2S 4870 6.124 2.410 8.220 -0.1326 0.0718 0.5103 102DOPC C3 4871 5.816 2.141 8.380 -0.7263 -0.3035 -0.0183 102DOPC HX 4872 5.779 2.060 8.446 0.5161 0.5627 1.8342 102DOPC HY 4873 5.853 2.109 8.281 -0.3856 1.6037 -0.5460 102DOPC O31 4874 5.706 2.225 8.351 -0.4567 0.1679 0.1152 102DOPC C31 4875 5.577 2.210 8.393 -0.0025 0.5981 -0.3399 102DOPC O32 4876 5.535 2.124 8.472 -0.9430 0.2743 -0.1859 102DOPC C32 4877 5.475 2.317 8.335 -0.4074 0.3535 -0.2250 102DOPC H2X 4878 5.506 2.419 8.364 -0.8549 -0.1541 2.3266 102DOPC H2Y 4879 5.479 2.314 8.224 -0.6233 -0.6381 -0.2126 102DOPC C23 4880 6.271 2.254 8.129 0.0132 -0.0881 -0.3841 102DOPC H3R 4881 6.324 2.167 8.172 1.9467 2.3010 2.4672 102DOPC H3S 4882 6.352 2.322 8.094 -0.1917 1.0702 1.3113 102DOPC C24 4883 6.186 2.215 8.008 -0.3853 -0.8607 -0.2678 102DOPC H4R 4884 6.118 2.297 7.978 -0.0374 0.1219 1.5163 102DOPC H4S 4885 6.120 2.127 8.027 -1.4020 -0.0299 0.0946 102DOPC C25 4886 6.269 2.177 7.885 0.7326 0.6074 -0.0013 102DOPC H5R 4887 6.360 2.124 7.921 1.7580 3.2464 1.5689 102DOPC H5S 4888 6.297 2.272 7.835 0.5577 -0.6232 -2.5872 102DOPC C26 4889 6.185 2.107 7.779 -0.9173 0.2128 -0.1102 102DOPC H6R 4890 6.093 2.170 7.771 -1.9111 -1.4181 -2.9196 102DOPC H6S 4891 6.155 2.010 7.822 0.2259 0.4160 1.2063 102DOPC C27 4892 6.260 2.075 7.650 -0.5882 0.2823 -0.1865 102DOPC H7R 4893 6.354 2.021 7.676 -1.6007 -0.8639 1.2632 102DOPC H7S 4894 6.280 2.173 7.601 -2.9176 0.5851 -0.6569 102DOPC C28 4895 6.170 1.988 7.549 0.2757 -0.3516 0.2483 102DOPC H8R 4896 6.085 2.055 7.527 -0.1651 -0.7467 0.7305 102DOPC H8S 4897 6.130 1.899 7.603 0.6181 -0.8780 -0.3482 102DOPC C29 4898 6.258 1.952 7.430 -0.4377 0.4157 0.2324 102DOPC H9R 4899 6.347 1.895 7.461 0.1004 0.3818 -1.2677 102DOPC C210 4900 6.245 1.983 7.300 0.1871 -0.1779 0.1375 102DOPC H10R 4901 6.313 1.941 7.224 1.3574 0.7418 0.6570 102DOPC C211 4902 6.135 2.063 7.230 0.2638 0.2215 -0.6649 102DOPC H11R 4903 6.055 2.089 7.304 0.2285 -1.9748 0.1521 102DOPC H11S 4904 6.084 2.001 7.154 0.5422 -0.0418 -0.6376 102DOPC C212 4905 6.189 2.197 7.169 0.1667 0.7724 0.0899 102DOPC H12R 4906 6.251 2.174 7.080 -0.9136 -0.7347 -0.3310 102DOPC H12S 4907 6.238 2.252 7.252 1.3154 0.5443 -0.4256 102DOPC C213 4908 6.076 2.284 7.115 0.3319 -0.4227 0.2988 102DOPC H13R 4909 5.987 2.295 7.181 -1.7782 -1.2768 -2.2537 102DOPC H13S 4910 6.034 2.247 7.019 -0.2418 -0.4918 0.5708 102DOPC C214 4911 6.118 2.428 7.078 -0.7677 -0.1209 -0.6019 102DOPC H14R 4912 6.132 2.486 7.172 -0.4988 0.2206 -0.8501 102DOPC H14S 4913 6.030 2.480 7.036 -0.2727 -0.5122 -2.1750 102DOPC C215 4914 6.242 2.433 6.988 0.2674 -0.9111 0.0996 102DOPC H15R 4915 6.228 2.370 6.897 1.3780 -0.7932 -0.1735 102DOPC H15S 4916 6.333 2.389 7.034 1.3881 -0.2932 -1.4364 102DOPC C216 4917 6.279 2.577 6.940 -0.4379 -0.0811 0.0473 102DOPC H16R 4918 6.294 2.636 7.033 -0.5013 -0.4133 0.2693 102DOPC H16S 4919 6.199 2.622 6.877 -0.8106 -1.1480 -0.2610 102DOPC C217 4920 6.402 2.571 6.849 0.2955 -0.2216 -0.1495 102DOPC H17R 4921 6.395 2.524 6.749 3.1154 -0.2439 -0.4183 102DOPC H17S 4922 6.483 2.531 6.913 0.2960 -1.2747 -0.7919 102DOPC C218 4923 6.450 2.707 6.807 0.4485 -0.0454 -0.2109 102DOPC H18R 4924 6.375 2.749 6.736 0.6742 0.4010 -0.1895 102DOPC H18S 4925 6.547 2.703 6.754 1.3473 1.2642 1.2553 102DOPC H18T 4926 6.468 2.772 6.895 0.6573 0.9289 -0.9523 102DOPC C33 4927 5.330 2.306 8.388 0.2565 0.3453 0.2950 102DOPC H3X 4928 5.336 2.309 8.499 -0.3188 -0.5183 0.3574 102DOPC H3Y 4929 5.283 2.210 8.358 2.1561 -0.3298 -0.7133 102DOPC C34 4930 5.242 2.424 8.343 0.3967 0.8399 1.0312 102DOPC H4X 4931 5.249 2.438 8.233 -0.8109 -0.3928 0.7776 102DOPC H4Y 4932 5.295 2.514 8.384 1.9019 1.0425 -1.2033 102DOPC C35 4933 5.095 2.409 8.381 -0.0256 -0.3801 -0.2412 102DOPC H5X 4934 5.084 2.373 8.486 -0.8373 -0.5635 -0.3824 102DOPC H5Y 4935 5.052 2.324 8.324 -0.7010 -0.5325 0.4728 102DOPC C36 4936 5.025 2.545 8.361 0.5755 0.5261 -0.0246 102DOPC H6X 4937 4.918 2.519 8.381 0.1911 0.9843 -1.3647 102DOPC H6Y 4938 5.059 2.613 8.442 -0.5668 -0.2703 1.1888 102DOPC C37 4939 5.019 2.597 8.220 0.7160 0.2909 0.1893 102DOPC H7X 4940 4.943 2.678 8.210 -1.6485 -1.7787 0.1695 102DOPC H7Y 4941 5.122 2.627 8.193 0.7062 -1.1965 -1.6930 102DOPC C38 4942 4.994 2.495 8.114 -0.5882 0.7981 0.0231 102DOPC H8X 4943 5.058 2.405 8.130 -0.4146 0.6457 -1.4191 102DOPC H8Y 4944 5.027 2.541 8.019 1.7005 1.5109 1.0795 102DOPC C39 4945 4.847 2.463 8.099 -1.4241 -0.1045 0.7460 102DOPC H9X 4946 4.782 2.544 8.136 -0.5374 0.2011 1.7012 102DOPC C310 4947 4.797 2.351 8.045 -0.4437 0.2627 -0.0832 102DOPC H10X 4948 4.692 2.324 8.063 -0.7395 -0.2313 -2.2815 102DOPC C311 4949 4.872 2.237 7.976 0.3935 -0.6373 0.4365 102DOPC H11X 4950 4.854 2.136 8.019 -2.3861 -1.2740 -1.9176 102DOPC H11Y 4951 4.982 2.255 7.977 0.5706 -1.3172 -1.5042 102DOPC C312 4952 4.822 2.234 7.833 0.2830 0.1599 0.2836 102DOPC H12X 4953 4.875 2.313 7.776 -1.0604 -0.3171 -1.7389 102DOPC H12Y 4954 4.715 2.260 7.820 0.0560 -1.1906 -0.7264 102DOPC C313 4955 4.862 2.108 7.753 0.5480 0.1920 0.2048 102DOPC H13X 4956 4.841 2.134 7.647 0.5550 0.0821 0.1764 102DOPC H13Y 4957 4.972 2.096 7.758 0.4693 -0.7508 -0.1806 102DOPC C314 4958 4.791 1.978 7.794 0.0340 0.1343 -0.2566 102DOPC H14X 4959 4.782 1.979 7.905 0.0369 -4.9703 0.0044 102DOPC H14Y 4960 4.689 1.973 7.751 0.6015 -1.7742 -1.4809 102DOPC C315 4961 4.873 1.860 7.757 0.0696 -0.2364 -0.0390 102DOPC H15X 4962 4.970 1.871 7.810 0.9931 -1.0418 -1.4719 102DOPC H15Y 4963 4.902 1.876 7.650 -1.4715 -0.4413 -0.5155 102DOPC C316 4964 4.811 1.730 7.796 0.2210 0.4937 0.5340 102DOPC H16X 4965 4.771 1.741 7.899 0.7142 1.0586 0.6650 102DOPC H16Y 4966 4.722 1.725 7.729 0.0577 1.7052 0.6467 102DOPC C317 4967 4.901 1.608 7.770 0.4224 -0.4129 -0.0929 102DOPC H17X 4968 4.948 1.612 7.670 -0.9105 -0.6898 -0.7485 102DOPC H17Y 4969 4.984 1.605 7.844 0.2439 -0.0216 0.1234 102DOPC C318 4970 4.836 1.467 7.780 0.1634 -0.3544 0.7179 102DOPC H18X 4971 4.904 1.383 7.757 -0.4185 -0.7615 0.4704 102DOPC H18Y 4972 4.788 1.452 7.879 1.6887 -0.9881 1.3816 102DOPC H18Z 4973 4.752 1.472 7.707 1.1740 -0.5834 -0.4803 103DOPC N 4974 4.354 2.683 9.167 0.8833 0.0177 0.5032 103DOPC C12 4975 4.364 2.553 9.086 0.1475 0.2148 0.3242 103DOPC H12A 4976 4.408 2.560 8.988 -0.1647 -0.4016 0.1389 103DOPC H12B 4977 4.263 2.518 9.070 0.5902 -0.9201 -0.0508 103DOPC C13 4978 4.317 2.653 9.307 0.2600 0.2280 -0.2145 103DOPC H13A 4979 4.332 2.736 9.374 2.4007 0.0110 -0.3555 103DOPC H13B 4980 4.212 2.633 9.320 0.3484 -1.4939 -1.7308 103DOPC H13C 4981 4.389 2.582 9.345 -0.3569 0.8845 2.3153 103DOPC C14 4982 4.248 2.774 9.112 0.0805 0.0272 0.1144 103DOPC H14A 4983 4.259 2.780 9.005 1.7866 0.2520 0.2704 103DOPC H14B 4984 4.149 2.735 9.131 -0.5783 0.6959 -1.7173 103DOPC H14C 4985 4.269 2.866 9.164 0.6079 -1.0463 1.8614 103DOPC C15 4986 4.479 2.757 9.160 -0.0905 -0.2123 -0.2749 103DOPC H15A 4987 4.524 2.764 9.062 2.6775 -3.8099 0.5253 103DOPC H15B 4988 4.550 2.710 9.227 1.6660 0.9688 -1.2333 103DOPC H15C 4989 4.463 2.855 9.203 -0.7595 -0.5687 0.3142 103DOPC C11 4990 4.433 2.425 9.139 -0.1414 0.5753 0.5477 103DOPC H11A 4991 4.387 2.386 9.232 0.2984 0.2657 0.6358 103DOPC H11B 4992 4.417 2.348 9.061 0.0189 -0.6230 1.6724 103DOPC P 4993 4.680 2.459 9.064 -0.1426 0.2024 0.2766 103DOPC O13 4994 4.731 2.328 9.020 1.3101 0.5478 0.0242 103DOPC O14 4995 4.784 2.555 9.106 -0.3042 0.7721 -0.6171 103DOPC O12 4996 4.571 2.444 9.177 -0.0281 -0.1585 0.4237 103DOPC O11 4997 4.594 2.517 8.947 -0.2401 -0.3608 -1.3810 103DOPC C1 4998 4.648 2.621 8.861 -0.8747 0.6231 -0.3922 103DOPC HA 4999 4.737 2.678 8.895 -2.2661 2.6352 0.1007 103DOPC HB 5000 4.573 2.702 8.847 -1.7568 0.2501 1.8023 103DOPC C2 5001 4.688 2.559 8.721 -0.3642 0.3439 -0.4602 103DOPC HS 5002 4.774 2.492 8.739 0.8793 1.6224 -1.3848 103DOPC O21 5003 4.724 2.672 8.639 0.1603 0.1277 0.4053 103DOPC C21 5004 4.847 2.724 8.664 -0.0773 0.0685 -0.4866 103DOPC O22 5005 4.932 2.693 8.748 0.5188 0.1064 0.2096 103DOPC C22 5006 4.861 2.850 8.580 -0.7612 -0.0777 -0.1600 103DOPC H2R 5007 4.783 2.923 8.611 -0.9337 -0.0798 -0.5864 103DOPC H2S 5008 4.855 2.805 8.479 1.8468 -1.1236 0.0614 103DOPC C3 5009 4.579 2.471 8.667 -0.2335 0.3276 -0.0394 103DOPC HX 5010 4.491 2.538 8.679 -0.3748 0.4570 -1.6678 103DOPC HY 5011 4.554 2.385 8.734 -0.0490 1.3976 1.4632 103DOPC O31 5012 4.600 2.428 8.535 -0.3349 -0.3679 0.1993 103DOPC C31 5013 4.674 2.318 8.519 1.0602 -0.7055 0.2501 103DOPC O32 5014 4.736 2.264 8.611 0.1524 0.0605 -0.3947 103DOPC C32 5015 4.687 2.277 8.376 0.0132 -0.3837 0.5213 103DOPC H2X 5016 4.646 2.352 8.305 0.1510 -0.2496 0.5817 103DOPC H2Y 5017 4.796 2.280 8.351 -0.6186 0.4018 -2.5284 103DOPC C23 5018 4.996 2.921 8.597 -0.3633 -0.3235 -0.6057 103DOPC H3R 5019 5.083 2.852 8.587 0.9232 0.8867 1.4145 103DOPC H3S 5020 4.997 2.953 8.703 -1.7051 2.3819 -1.3303 103DOPC C24 5021 5.010 3.052 8.514 -0.3288 -0.1138 0.1480 103DOPC H4R 5022 5.119 3.071 8.499 -0.0674 -1.6328 -0.0275 103DOPC H4S 5023 4.975 3.132 8.583 0.1803 -0.1239 0.4236 103DOPC C25 5024 4.940 3.044 8.380 0.0517 0.2427 -0.3752 103DOPC H5R 5025 4.834 3.074 8.392 -0.2201 0.4002 -2.7258 103DOPC H5S 5026 4.939 2.937 8.349 -0.0192 0.0154 0.3787 103DOPC C26 5027 5.006 3.136 8.284 0.0490 0.4534 -0.5069 103DOPC H6R 5028 5.115 3.135 8.261 -0.3822 -1.5570 -2.8186 103DOPC H6S 5029 4.994 3.240 8.322 -1.6033 1.1981 -2.8459 103DOPC C27 5030 4.948 3.130 8.148 -0.0436 -0.9177 -0.0537 103DOPC H7R 5031 4.837 3.125 8.153 -0.0205 -2.1883 -0.4603 103DOPC H7S 5032 4.980 3.039 8.094 -0.2435 -0.1411 -1.5212 103DOPC C28 5033 4.982 3.258 8.065 0.3950 -0.5024 0.0530 103DOPC H8R 5034 5.092 3.272 8.064 0.5055 -0.7329 2.3288 103DOPC H8S 5035 4.950 3.351 8.117 -0.6533 -0.1234 -1.2322 103DOPC C29 5036 4.914 3.253 7.932 -0.3256 0.4949 -0.3745 103DOPC H9R 5037 4.919 3.153 7.886 2.9307 0.7432 -0.8122 103DOPC C210 5038 4.844 3.356 7.883 -0.1070 -0.8661 0.3953 103DOPC H10R 5039 4.810 3.349 7.779 -1.2899 0.8874 0.6094 103DOPC C211 5040 4.818 3.489 7.954 -0.2041 -1.0658 -0.4890 103DOPC H11R 5041 4.905 3.557 7.955 0.4058 -1.8370 0.2807 103DOPC H11S 5042 4.790 3.478 8.061 -1.6489 -1.3416 -0.8654 103DOPC C212 5043 4.702 3.578 7.897 -0.3684 0.0311 0.0285 103DOPC H12R 5044 4.673 3.655 7.972 -1.2606 1.0323 -1.2982 103DOPC H12S 5045 4.612 3.514 7.882 0.7070 -1.4503 -0.2825 103DOPC C213 5046 4.746 3.665 7.782 0.1012 -0.4560 0.6088 103DOPC H13R 5047 4.805 3.599 7.716 -0.4367 -2.3331 1.9328 103DOPC H13S 5048 4.817 3.743 7.817 2.1117 -1.6940 -0.5152 103DOPC C214 5049 4.631 3.716 7.688 -0.2204 -0.1470 0.5640 103DOPC H14R 5050 4.681 3.774 7.607 0.0682 0.2259 1.0001 103DOPC H14S 5051 4.564 3.785 7.744 0.3716 1.7636 -0.9491 103DOPC C215 5052 4.552 3.605 7.615 0.0912 -0.4919 0.8310 103DOPC H15R 5053 4.494 3.544 7.688 -1.0480 0.4639 0.7525 103DOPC H15S 5054 4.625 3.537 7.565 -1.0721 -0.2848 -1.2808 103DOPC C216 5055 4.462 3.658 7.498 -0.0732 0.3151 0.2667 103DOPC H16R 5056 4.532 3.712 7.431 -1.6186 0.5910 -1.1925 103DOPC H16S 5057 4.388 3.725 7.547 2.8451 2.6855 1.8132 103DOPC C217 5058 4.401 3.541 7.422 0.7106 -0.6500 0.3818 103DOPC H17R 5059 4.470 3.480 7.360 -0.8280 0.4883 -2.6560 103DOPC H17S 5060 4.330 3.580 7.345 0.8902 -1.3851 -0.1756 103DOPC C218 5061 4.313 3.447 7.507 -0.4668 0.7477 -0.2911 103DOPC H18R 5062 4.362 3.391 7.590 -1.7232 0.9459 0.6121 103DOPC H18S 5063 4.261 3.370 7.447 -0.4546 0.9507 -0.5626 103DOPC H18T 5064 4.238 3.515 7.552 0.3228 1.4580 -0.0174 103DOPC C33 5065 4.626 2.142 8.358 -0.8240 -0.0868 0.5490 103DOPC H3X 5066 4.530 2.149 8.414 -1.2926 1.9259 -0.4057 103DOPC H3Y 5067 4.692 2.067 8.407 -1.3369 0.3834 2.0167 103DOPC C34 5068 4.608 2.092 8.215 0.3334 -0.1786 0.0111 103DOPC H4X 5069 4.575 1.987 8.230 2.1433 -0.8398 -0.4193 103DOPC H4Y 5070 4.701 2.090 8.155 -0.6028 -0.1597 -1.5095 103DOPC C35 5071 4.507 2.174 8.130 0.3279 -0.6791 -0.1281 103DOPC H5X 5072 4.521 2.284 8.131 -0.9549 -0.4547 -2.0922 103DOPC H5Y 5073 4.410 2.176 8.183 -0.4721 0.8535 -1.5779 103DOPC C36 5074 4.490 2.119 7.988 -0.2002 0.1669 -0.2620 103DOPC H6X 5075 4.585 2.144 7.937 -0.3164 -0.4643 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C313 5093 4.311 2.456 7.485 -0.4806 0.3237 0.0318 103DOPC H13X 5094 4.410 2.462 7.535 -1.0941 0.1969 1.3121 103DOPC H13Y 5095 4.306 2.350 7.451 -0.4844 0.6615 -1.0531 103DOPC C314 5096 4.306 2.546 7.362 0.4697 0.2056 -0.0706 103DOPC H14X 5097 4.201 2.552 7.326 0.3520 -0.0539 0.2250 103DOPC H14Y 5098 4.338 2.650 7.387 -1.2474 0.4332 1.3584 103DOPC C315 5099 4.389 2.494 7.240 0.5948 0.2854 -0.5283 103DOPC H15X 5100 4.346 2.394 7.219 -1.1317 0.7810 0.3895 103DOPC H15Y 5101 4.490 2.499 7.286 0.3496 1.6279 -0.0682 103DOPC C316 5102 4.382 2.584 7.114 0.2247 -0.1826 -0.3747 103DOPC H16X 5103 4.275 2.595 7.085 0.0143 -0.2408 0.3675 103DOPC H16Y 5104 4.416 2.688 7.132 0.3846 0.0543 -1.9279 103DOPC C317 5105 4.476 2.522 7.008 0.1409 0.1998 0.1401 103DOPC H17X 5106 4.582 2.514 7.040 0.4358 -0.6720 -0.9840 103DOPC H17Y 5107 4.445 2.415 7.000 -1.2923 0.6810 -1.4068 103DOPC C318 5108 4.469 2.580 6.873 -0.3703 0.0843 0.4948 103DOPC H18X 5109 4.500 2.687 6.867 0.7973 -0.3079 -1.1604 103DOPC H18Y 5110 4.550 2.538 6.810 0.8174 0.2058 1.9155 103DOPC H18Z 5111 4.371 2.566 6.823 0.2642 -0.2478 -0.6927 104DOPC N 5112 7.225 6.324 9.263 -0.1819 -0.0840 0.2770 104DOPC C12 5113 7.149 6.334 9.127 -0.8430 -0.1450 -0.2328 104DOPC H12A 5114 7.087 6.421 9.118 -1.8085 -0.7602 0.3009 104DOPC H12B 5115 7.073 6.257 9.133 -0.4759 -0.4571 0.5475 104DOPC C13 5116 7.293 6.194 9.276 0.0445 -0.7509 0.0460 104DOPC H13A 5117 7.363 6.196 9.359 -1.4874 -2.2063 1.4549 104DOPC H13B 5118 7.234 6.109 9.306 1.0089 -1.4744 -0.0370 104DOPC H13C 5119 7.350 6.157 9.192 1.3846 -1.0487 1.0377 104DOPC C14 5120 7.122 6.345 9.371 -0.4630 0.5499 -0.2434 104DOPC H14A 5121 7.061 6.258 9.387 -1.4817 1.0348 -1.3515 104DOPC H14B 5122 7.171 6.375 9.462 -0.7185 2.0259 -0.5622 104DOPC H14C 5123 7.071 6.437 9.347 0.8637 1.7893 1.4276 104DOPC C15 5124 7.330 6.436 9.275 0.1324 0.3065 1.0060 104DOPC H15A 5125 7.290 6.535 9.257 1.7788 0.6278 -1.2781 104DOPC H15B 5126 7.400 6.427 9.194 -1.0779 0.8086 -0.1361 104DOPC H15C 5127 7.386 6.421 9.366 -0.9953 1.4864 1.9357 104DOPC C11 5128 7.231 6.299 8.998 0.7075 0.7221 0.1501 104DOPC H11A 5129 7.191 6.330 8.899 2.0854 -0.9442 -1.0067 104DOPC H11B 5130 7.327 6.353 9.015 0.3321 0.8519 2.0327 104DOPC P 5131 7.134 6.066 8.944 0.0510 -0.0694 0.1592 104DOPC O13 5132 7.014 6.097 9.027 0.1733 0.2709 0.1461 104DOPC O14 5133 7.168 5.925 8.928 -0.1930 0.0523 -0.1548 104DOPC O12 5134 7.259 6.157 8.999 -0.1224 0.0271 -0.3452 104DOPC O11 5135 7.113 6.129 8.808 0.1267 -0.2128 -0.0521 104DOPC C1 5136 7.197 6.086 8.699 0.0439 -0.8543 0.3142 104DOPC HA 5137 7.144 5.998 8.656 0.5735 -1.1887 0.3396 104DOPC HB 5138 7.304 6.071 8.722 1.0658 1.4038 -2.4255 104DOPC C2 5139 7.191 6.194 8.586 -0.7829 -0.0386 -0.4308 104DOPC HS 5140 7.254 6.277 8.624 -0.8905 -0.9697 1.9761 104DOPC O21 5141 7.052 6.237 8.569 -0.2164 0.4879 -0.0647 104DOPC C21 5142 7.041 6.371 8.525 -0.3416 0.6688 0.2673 104DOPC O22 5143 7.134 6.445 8.513 0.1003 0.6018 -0.0785 104DOPC C22 5144 6.897 6.410 8.498 0.4083 0.4189 0.1412 104DOPC H2R 5145 6.904 6.496 8.429 -0.0501 1.3048 1.1656 104DOPC H2S 5146 6.841 6.448 8.586 1.5019 -0.2020 1.1349 104DOPC C3 5147 7.258 6.134 8.459 -0.2376 0.0700 0.0966 104DOPC HX 5148 7.197 6.046 8.433 -0.6579 0.3832 0.0208 104DOPC HY 5149 7.353 6.081 8.483 0.1439 0.3739 -0.6995 104DOPC O31 5150 7.269 6.231 8.347 0.0848 0.7880 0.0447 104DOPC C31 5151 7.368 6.305 8.343 -0.5449 -0.3121 0.0487 104DOPC O32 5152 7.458 6.304 8.430 0.1482 -0.4275 0.0174 104DOPC C32 5153 7.371 6.396 8.217 0.4076 0.0910 0.1803 104DOPC H2X 5154 7.265 6.428 8.208 0.5592 0.2554 -1.0970 104DOPC H2Y 5155 7.448 6.475 8.231 0.6005 0.6048 -3.1047 104DOPC C23 5156 6.827 6.296 8.421 -0.6751 0.6343 -0.6035 104DOPC H3R 5157 6.725 6.333 8.396 -0.3244 2.7571 0.8899 104DOPC H3S 5158 6.804 6.205 8.480 1.2890 0.2719 -0.3570 104DOPC C24 5159 6.902 6.260 8.284 0.3696 0.0502 -0.2739 104DOPC H4R 5160 6.848 6.178 8.234 1.0953 -0.1728 -0.7059 104DOPC H4S 5161 7.000 6.224 8.323 -0.5155 0.7487 2.8866 104DOPC C25 5162 6.896 6.367 8.170 -0.3898 0.1740 -0.0494 104DOPC H5R 5163 6.965 6.448 8.200 0.1458 0.1509 -1.1625 104DOPC H5S 5164 6.793 6.408 8.163 -0.8773 -1.2522 -2.6024 104DOPC C26 5165 6.928 6.311 8.031 -0.0604 0.2850 -1.3786 104DOPC H6R 5166 6.862 6.224 8.015 -0.2139 -0.1385 1.2217 104DOPC H6S 5167 7.033 6.276 8.016 0.5351 1.3956 -0.0564 104DOPC C27 5168 6.905 6.414 7.921 -0.6105 0.0360 0.3733 104DOPC H7R 5169 6.986 6.488 7.939 -1.5209 0.9428 0.8575 104DOPC H7S 5170 6.807 6.463 7.943 -2.3948 -2.8285 -0.6765 104DOPC C28 5171 6.911 6.342 7.783 0.1213 -0.5077 -0.2118 104DOPC H8R 5172 6.830 6.265 7.782 -1.7882 1.3520 1.8922 104DOPC H8S 5173 7.008 6.288 7.775 0.9293 0.9542 -0.6297 104DOPC C29 5174 6.874 6.441 7.680 -0.5256 0.4637 0.1939 104DOPC H9R 5175 6.943 6.527 7.678 -0.4711 0.4359 0.6570 104DOPC C210 5176 6.764 6.447 7.607 0.3595 -0.0773 0.0186 104DOPC H10R 5177 6.752 6.530 7.536 -0.6398 -1.4660 -1.5006 104DOPC C211 5178 6.643 6.351 7.601 -0.4693 -0.1812 -0.0257 104DOPC H11R 5179 6.546 6.405 7.597 -1.1385 -1.4450 -1.7412 104DOPC H11S 5180 6.633 6.290 7.694 -0.2502 -0.1471 0.0203 104DOPC C212 5181 6.636 6.255 7.479 -0.4024 0.5441 0.5595 104DOPC H12R 5182 6.552 6.183 7.493 -2.0722 2.5211 1.1056 104DOPC H12S 5183 6.736 6.207 7.477 -0.2433 0.8842 -0.3499 104DOPC C213 5184 6.614 6.325 7.343 -0.3522 -0.3676 -0.2869 104DOPC H13R 5185 6.616 6.435 7.363 -0.3660 0.0484 -2.3215 104DOPC H13S 5186 6.513 6.297 7.307 -0.4426 0.7010 -0.9299 104DOPC C214 5187 6.708 6.305 7.222 -0.1235 -0.2817 -0.2238 104DOPC H14R 5188 6.806 6.343 7.257 -1.2263 0.5751 2.1585 104DOPC H14S 5189 6.673 6.382 7.150 -1.1755 1.9865 2.5386 104DOPC C215 5190 6.729 6.156 7.164 0.0541 -0.8890 -0.2888 104DOPC H15R 5191 6.636 6.100 7.141 -1.2504 0.6901 0.8721 104DOPC H15S 5192 6.799 6.116 7.242 0.5787 0.4038 -0.0661 104DOPC C216 5193 6.830 6.149 7.039 0.1785 0.1821 -0.3109 104DOPC H16R 5194 6.883 6.052 7.028 0.0607 0.3731 -3.0644 104DOPC H16S 5195 6.912 6.223 7.056 -1.8204 2.2282 1.1085 104DOPC C217 5196 6.752 6.173 6.914 0.8141 -0.8456 0.2891 104DOPC H17R 5197 6.668 6.244 6.932 0.0005 -1.5135 -0.7628 104DOPC H17S 5198 6.720 6.083 6.859 -0.3654 -0.3044 0.0551 104DOPC C218 5199 6.842 6.238 6.812 -0.1064 -0.0084 0.8663 104DOPC H18R 5200 6.904 6.321 6.853 0.0155 1.7551 -2.5438 104DOPC H18S 5201 6.788 6.265 6.719 1.4351 -0.5967 -0.2358 104DOPC H18T 5202 6.915 6.160 6.782 -0.5414 -0.5001 1.0797 104DOPC C33 5203 7.407 6.327 8.090 -0.3686 0.4554 -0.0946 104DOPC H3X 5204 7.345 6.237 8.075 -2.4459 1.1942 3.0418 104DOPC H3Y 5205 7.515 6.298 8.095 -0.6097 -0.2206 2.2412 104DOPC C34 5206 7.396 6.421 7.967 -0.2458 -0.0705 0.1179 104DOPC H4X 5207 7.489 6.481 7.957 -0.1753 -0.4676 -1.9795 104DOPC H4Y 5208 7.310 6.489 7.983 -0.7984 -0.5611 -0.7213 104DOPC C35 5209 7.383 6.348 7.822 0.0204 0.6865 -0.3852 104DOPC H5X 5210 7.324 6.256 7.843 1.2234 0.0383 0.2020 104DOPC H5Y 5211 7.480 6.315 7.780 0.0360 1.7055 -1.1861 104DOPC C36 5212 7.304 6.432 7.725 -0.7083 0.0510 -0.5355 104DOPC H6X 5213 7.202 6.437 7.768 -0.1396 -0.7826 0.9744 104DOPC H6Y 5214 7.344 6.536 7.729 1.4071 -0.7546 0.4472 104DOPC C37 5215 7.283 6.386 7.582 -0.3066 0.1337 0.2104 104DOPC H7X 5216 7.175 6.389 7.557 -0.4348 -0.6889 0.6073 104DOPC H7Y 5217 7.335 6.454 7.512 0.2496 -0.0201 0.4670 104DOPC C38 5218 7.334 6.242 7.543 0.1314 -0.2313 -0.6929 104DOPC H8X 5219 7.266 6.183 7.608 -1.8203 1.6580 -0.8946 104DOPC H8Y 5220 7.441 6.232 7.570 -0.0317 2.2249 1.3342 104DOPC C39 5221 7.312 6.217 7.396 -0.3599 -0.0309 0.3978 104DOPC H9X 5222 7.395 6.246 7.331 0.2421 -0.8098 0.8089 104DOPC C310 5223 7.191 6.182 7.340 -0.6230 -0.0672 -0.3578 104DOPC H10X 5224 7.192 6.181 7.230 -2.1475 0.2654 -0.3957 104DOPC C311 5225 7.058 6.168 7.408 0.2811 -0.8629 0.0479 104DOPC H11X 5226 6.989 6.227 7.344 1.1322 0.5267 0.3776 104DOPC H11Y 5227 7.056 6.209 7.511 -0.2932 0.5098 -0.4785 104DOPC C312 5228 7.009 6.019 7.411 -0.4235 -0.8035 -0.1293 104DOPC H12X 5229 7.055 5.965 7.326 0.2564 -0.4855 0.0230 104DOPC H12Y 5230 6.899 6.003 7.415 -0.7122 0.9524 -0.0478 104DOPC C313 5231 7.061 5.944 7.536 -0.4922 -0.4970 0.6437 104DOPC H13X 5232 7.051 5.836 7.515 -0.0154 -0.6684 1.2770 104DOPC H13Y 5233 7.170 5.966 7.542 -0.0846 -2.1499 -0.0577 104DOPC C314 5234 6.995 5.973 7.669 0.1528 -0.7942 0.4288 104DOPC H14X 5235 7.003 6.076 7.710 -1.6628 0.5581 -2.3110 104DOPC H14Y 5236 6.888 5.957 7.643 0.4217 -1.9483 -0.0104 104DOPC C315 5237 7.042 5.878 7.773 -0.3387 0.2454 -0.8822 104DOPC H15X 5238 7.151 5.879 7.792 -0.3664 -2.7175 -0.0896 104DOPC H15Y 5239 7.022 5.775 7.734 -0.7973 0.5000 -1.3287 104DOPC C316 5240 6.957 5.893 7.905 0.1644 -0.5931 -0.0645 104DOPC H16X 5241 6.930 6.000 7.919 1.8906 -0.1348 0.0641 104DOPC H16Y 5242 6.862 5.839 7.888 0.2158 -0.7556 0.1595 104DOPC C317 5243 7.035 5.848 8.031 -0.1752 -0.2750 -0.6335 104DOPC H17X 5244 6.962 5.819 8.110 -0.7538 -1.0007 -1.4066 104DOPC H17Y 5245 7.103 5.763 8.010 1.2681 0.8892 -0.8289 104DOPC C318 5246 7.131 5.956 8.083 -0.7881 0.5172 -0.2856 104DOPC H18X 5247 7.081 6.055 8.077 0.0260 0.9047 -1.0179 104DOPC H18Y 5248 7.159 5.941 8.189 1.4149 1.7134 -0.6232 104DOPC H18Z 5249 7.228 5.964 8.029 1.2685 -1.7072 2.7489 105DOPC N 5250 2.843 4.796 9.090 -0.1187 0.0485 0.5730 105DOPC C12 5251 2.835 4.648 9.137 0.1579 -0.1195 -0.2213 105DOPC H12A 5252 2.854 4.649 9.243 2.0154 1.8446 -0.5037 105DOPC H12B 5253 2.904 4.589 9.079 -2.1668 -0.2920 -3.1071 105DOPC C13 5254 2.730 4.870 9.147 0.0291 0.7644 -0.3975 105DOPC H13A 5255 2.717 4.967 9.103 -0.6023 0.9753 0.2453 105DOPC H13B 5256 2.630 4.830 9.139 -0.2254 1.4772 -0.8556 105DOPC H13C 5257 2.744 4.895 9.251 -0.4540 0.5285 -0.2711 105DOPC C14 5258 2.839 4.781 8.942 -0.4489 0.0104 0.4882 105DOPC H14A 5259 2.749 4.730 8.912 1.3775 -2.6283 -0.9673 105DOPC H14B 5260 2.842 4.876 8.890 1.6232 -1.3546 -2.1475 105DOPC H14C 5261 2.923 4.719 8.913 -0.8409 -0.2892 -0.0293 105DOPC C15 5262 2.965 4.852 9.136 -0.9066 -0.1118 0.4336 105DOPC H15A 5263 2.974 4.845 9.243 0.1482 -2.0185 0.2561 105DOPC H15B 5264 2.979 4.956 9.110 2.3326 0.0812 2.3903 105DOPC H15C 5265 3.052 4.801 9.098 0.5295 1.3688 1.5684 105DOPC C11 5266 2.695 4.571 9.111 -0.4451 0.0169 -0.7441 105DOPC H11A 5267 2.683 4.571 9.001 1.7819 -0.3259 -1.0328 105DOPC H11B 5268 2.709 4.466 9.144 -0.5583 0.5876 1.2473 105DOPC P 5269 2.439 4.588 9.163 -0.1827 0.1483 0.3086 105DOPC O13 5270 2.351 4.673 9.245 -0.2432 -0.1518 -0.3442 105DOPC O14 5271 2.431 4.446 9.194 0.3556 -0.0748 -0.4975 105DOPC O12 5272 2.587 4.634 9.187 0.9265 0.2596 0.0021 105DOPC O11 5273 2.402 4.605 9.012 0.2447 0.3568 -0.0872 105DOPC C1 5274 2.406 4.734 8.949 -0.4247 0.1718 -0.1662 105DOPC HA 5275 2.493 4.796 8.982 -0.2485 1.0306 -2.0982 105DOPC HB 5276 2.319 4.799 8.973 -0.5317 -0.3880 1.0560 105DOPC C2 5277 2.411 4.720 8.797 -0.1818 -0.7622 0.5263 105DOPC HS 5278 2.319 4.664 8.768 -1.4183 0.6815 1.5198 105DOPC O21 5279 2.530 4.644 8.756 0.2004 0.0655 -0.1610 105DOPC C21 5280 2.507 4.576 8.641 0.0947 0.0992 -0.0918 105DOPC O22 5281 2.410 4.582 8.572 0.4445 -0.0050 0.1814 105DOPC C22 5282 2.626 4.499 8.606 -0.9477 -0.3396 0.5721 105DOPC H2R 5283 2.614 4.389 8.619 0.6661 -0.7453 -0.9022 105DOPC H2S 5284 2.706 4.513 8.682 -1.4209 -1.6278 1.3392 105DOPC C3 5285 2.429 4.863 8.736 0.4129 -0.2353 1.1022 105DOPC HX 5286 2.533 4.892 8.762 -0.4179 1.0859 3.1948 105DOPC HY 5287 2.357 4.932 8.785 -0.4363 -1.2054 1.2687 105DOPC O31 5288 2.410 4.854 8.589 -0.8391 0.2173 -0.6614 105DOPC C31 5289 2.285 4.862 8.550 -0.6427 -0.2928 -0.1275 105DOPC O32 5290 2.187 4.872 8.620 -0.2043 0.0944 -0.1024 105DOPC C32 5291 2.280 4.854 8.398 -0.6293 -0.1798 -1.1073 105DOPC H2X 5292 2.341 4.769 8.360 0.5515 -0.0026 0.3317 105DOPC H2Y 5293 2.171 4.851 8.378 -1.3876 -0.8622 2.4567 105DOPC C23 5294 2.678 4.532 8.461 0.0094 0.6146 0.1127 105DOPC H3R 5295 2.594 4.510 8.391 1.1928 -2.6693 -0.4292 105DOPC H3S 5296 2.753 4.452 8.448 -0.8249 0.0350 -1.4592 105DOPC C24 5297 2.739 4.665 8.449 -0.3109 -0.6441 0.6658 105DOPC H4R 5298 2.836 4.677 8.502 0.4650 -0.9800 -0.6365 105DOPC H4S 5299 2.671 4.748 8.476 -1.6225 -1.9890 1.5777 105DOPC C25 5300 2.772 4.706 8.301 0.2067 -0.6756 -0.0505 105DOPC H5R 5301 2.804 4.614 8.247 -0.8969 -1.0160 -0.1646 105DOPC H5S 5302 2.864 4.768 8.302 0.0832 -0.4768 -0.5821 105DOPC C26 5303 2.654 4.787 8.237 0.7702 -0.0195 0.1403 105DOPC H6R 5304 2.637 4.882 8.291 1.7246 -0.9976 2.2687 105DOPC H6S 5305 2.568 4.716 8.240 1.2090 -0.5430 0.8028 105DOPC C27 5306 2.686 4.823 8.089 -0.2700 -0.7528 -0.0663 105DOPC H7R 5307 2.668 4.733 8.027 0.7274 -1.1912 0.2732 105DOPC H7S 5308 2.794 4.845 8.082 -0.4447 -0.3373 -2.3313 105DOPC C28 5309 2.604 4.938 8.024 -0.8666 -0.0311 0.4056 105DOPC H8R 5310 2.593 5.010 8.108 -0.5991 -0.3480 0.7136 105DOPC H8S 5311 2.505 4.909 7.983 -0.5067 -0.2370 -0.3310 105DOPC C29 5312 2.681 5.002 7.910 0.3412 0.2682 0.0161 105DOPC H9R 5313 2.690 4.942 7.818 1.4971 1.1728 -0.4846 105DOPC C210 5314 2.730 5.121 7.902 -0.3727 -0.3125 0.1015 105DOPC H10R 5315 2.771 5.145 7.803 -1.5804 -1.1335 -0.6263 105DOPC C211 5316 2.742 5.238 8.007 -0.3644 0.6840 0.3976 105DOPC H11R 5317 2.641 5.261 8.047 -0.7582 -2.1439 1.2338 105DOPC H11S 5318 2.783 5.332 7.964 -2.6500 0.1096 -3.5891 105DOPC C212 5319 2.824 5.191 8.132 0.4076 0.0070 1.9615 105DOPC H12R 5320 2.789 5.093 8.173 0.5995 -1.1291 -0.4475 105DOPC H12S 5321 2.801 5.270 8.208 -0.6471 0.5966 1.0572 105DOPC C213 5322 2.969 5.163 8.103 0.3810 0.0752 0.3686 105DOPC H13R 5323 3.024 5.259 8.088 1.4060 -0.2801 1.6722 105DOPC H13S 5324 2.970 5.107 8.007 -1.6927 1.0816 -0.3065 105DOPC C214 5325 3.050 5.086 8.204 -0.9568 -0.5952 -0.0994 105DOPC H14R 5326 2.979 5.009 8.240 -1.2098 -1.0874 -1.6264 105DOPC H14S 5327 3.079 5.156 8.286 -0.0094 0.0271 -0.9401 105DOPC C215 5328 3.177 5.029 8.142 0.2398 -0.0889 0.8553 105DOPC H15R 5329 3.157 4.978 8.045 1.2039 -1.5997 1.4077 105DOPC H15S 5330 3.228 4.956 8.209 3.2058 1.0059 -0.0585 105DOPC C216 5331 3.284 5.128 8.106 0.5733 0.5098 0.7123 105DOPC H16R 5332 3.312 5.198 8.188 1.1850 1.5770 -0.3757 105DOPC H16S 5333 3.258 5.187 8.015 -1.4864 -0.8645 0.3484 105DOPC C217 5334 3.410 5.050 8.070 -0.2951 0.0553 -0.0933 105DOPC H17R 5335 3.395 4.965 8.001 1.0595 -0.2913 0.0089 105DOPC H17S 5336 3.435 5.011 8.171 -1.5500 2.4988 1.2573 105DOPC C218 5337 3.522 5.139 8.015 0.8139 0.2475 0.4290 105DOPC H18R 5338 3.482 5.198 7.930 -1.7227 -3.7075 -1.4149 105DOPC H18S 5339 3.606 5.080 7.974 1.9534 1.3469 1.1290 105DOPC H18T 5340 3.556 5.207 8.096 2.5381 1.8004 -1.4872 105DOPC C33 5341 2.333 4.984 8.328 -0.1119 0.5502 0.4234 105DOPC H3X 5342 2.351 4.960 8.221 0.2502 -0.0506 0.6120 105DOPC H3Y 5343 2.434 5.007 8.370 0.4586 -2.8979 1.2653 105DOPC C34 5344 2.248 5.108 8.345 0.1440 -0.2762 -0.4199 105DOPC H4X 5345 2.224 5.120 8.453 -1.4384 2.6924 -1.0055 105DOPC H4Y 5346 2.151 5.101 8.293 -1.0519 0.4347 1.5977 105DOPC C35 5347 2.331 5.239 8.317 0.5458 -0.1392 -0.1298 105DOPC H5X 5348 2.406 5.270 8.392 1.6424 -0.8390 -0.8974 105DOPC H5Y 5349 2.262 5.326 8.320 -0.4289 -0.8624 -0.4983 105DOPC C36 5350 2.389 5.245 8.170 -0.6028 0.3269 0.1973 105DOPC H6X 5351 2.460 5.329 8.153 -1.7372 1.2095 -0.2684 105DOPC H6Y 5352 2.444 5.148 8.158 -0.5644 0.5380 -1.5921 105DOPC C37 5353 2.277 5.243 8.057 -0.3534 0.5639 -0.2136 105DOPC H7X 5354 2.220 5.154 8.090 1.8388 -0.7638 0.1533 105DOPC H7Y 5355 2.215 5.336 8.061 -1.2518 -0.0518 0.6295 105DOPC C38 5356 2.341 5.224 7.918 -0.7550 0.6513 0.1159 105DOPC H8X 5357 2.406 5.134 7.917 3.4586 3.3972 -0.5756 105DOPC H8Y 5358 2.418 5.303 7.905 1.8384 -1.6572 0.3412 105DOPC C39 5359 2.247 5.234 7.799 -1.3744 0.1212 0.3059 105DOPC H9X 5360 2.144 5.204 7.820 -1.1741 -1.1598 -0.4759 105DOPC C310 5361 2.282 5.264 7.669 0.3322 0.6120 -1.3259 105DOPC H10X 5362 2.202 5.251 7.594 -0.2292 0.1688 -0.6651 105DOPC C311 5363 2.421 5.275 7.622 0.3586 -0.5341 0.3118 105DOPC H11X 5364 2.477 5.336 7.696 0.7558 -1.1505 0.5190 105DOPC H11Y 5365 2.437 5.340 7.533 -2.7474 0.6678 0.4945 105DOPC C312 5366 2.489 5.139 7.598 -0.5570 -0.4025 0.2865 105DOPC H12X 5367 2.494 5.070 7.685 -2.6989 1.4030 1.9498 105DOPC H12Y 5368 2.593 5.163 7.566 -1.0626 4.3221 1.4969 105DOPC C313 5369 2.441 5.068 7.467 -0.1570 0.1269 -0.3676 105DOPC H13X 5370 2.346 5.013 7.480 1.4810 -3.6396 -2.6429 105DOPC H13Y 5371 2.438 5.140 7.383 -2.9590 0.4609 -0.0811 105DOPC C314 5372 2.531 4.950 7.436 0.3241 -0.4257 -0.0317 105DOPC H14X 5373 2.627 4.981 7.391 1.0244 0.8985 2.2164 105DOPC H14Y 5374 2.542 4.893 7.531 -1.8058 1.4226 1.4315 105DOPC C315 5375 2.470 4.848 7.342 0.4586 0.2353 0.3320 105DOPC H15X 5376 2.474 4.893 7.241 -0.2302 -0.5780 -0.0673 105DOPC H15Y 5377 2.363 4.837 7.371 0.4947 -0.3944 0.2433 105DOPC C316 5378 2.551 4.720 7.336 -0.1487 0.1749 -0.5859 105DOPC H16X 5379 2.656 4.743 7.309 0.1081 -0.6121 -0.2914 105DOPC H16Y 5380 2.546 4.694 7.444 -4.0491 3.1618 0.1850 105DOPC C317 5381 2.507 4.597 7.248 -0.7230 -0.2046 -0.1039 105DOPC H17X 5382 2.403 4.571 7.276 -0.3532 -1.0037 0.5879 105DOPC H17Y 5383 2.503 4.646 7.149 1.8456 2.3614 0.9205 105DOPC C318 5384 2.604 4.478 7.253 0.1359 0.0776 -0.0734 105DOPC H18X 5385 2.574 4.403 7.177 1.5069 0.9622 -1.5301 105DOPC H18Y 5386 2.707 4.503 7.220 0.4439 0.1521 0.9118 105DOPC H18Z 5387 2.610 4.427 7.352 -0.2942 -0.6680 -0.4207 106DOPC N 5388 7.073 2.917 8.979 -0.0985 -0.4158 0.8958 106DOPC C12 5389 7.062 3.056 8.902 -0.3423 0.6971 0.5177 106DOPC H12A 5390 7.156 3.105 8.923 0.3613 0.1974 -1.2739 106DOPC H12B 5391 6.982 3.114 8.945 -0.6249 0.4644 0.3051 106DOPC C13 5392 7.109 2.932 9.126 0.3521 -0.2838 -0.0534 106DOPC H13A 5393 7.210 2.970 9.129 0.7349 -1.2914 0.2025 106DOPC H13B 5394 7.050 3.008 9.176 -1.3346 -0.5802 -1.5027 106DOPC H13C 5395 7.106 2.841 9.184 1.6123 0.6032 1.4830 106DOPC C14 5396 7.172 2.823 8.926 -0.3899 -0.0035 -0.0960 106DOPC H14A 5397 7.274 2.856 8.927 -0.3945 0.2168 -2.4569 106DOPC H14B 5398 7.163 2.729 8.980 -0.4623 1.1495 1.9848 106DOPC H14C 5399 7.150 2.801 8.822 -0.2982 0.5287 -0.2286 106DOPC C15 5400 6.939 2.847 8.968 -0.5406 -0.4037 -0.6326 106DOPC H15A 5401 6.884 2.873 9.058 0.5947 -3.4533 1.0948 106DOPC H15B 5402 6.966 2.744 8.987 -0.9377 -0.2422 0.9266 106DOPC H15C 5403 6.878 2.859 8.880 -2.1542 -0.3932 0.4509 106DOPC C11 5404 7.043 3.056 8.748 0.5764 0.9160 0.2319 106DOPC H11A 5405 6.947 3.004 8.728 1.6470 -0.2151 -2.3734 106DOPC H11B 5406 7.028 3.163 8.720 -2.2012 0.4752 -0.2535 106DOPC P 5407 7.282 3.034 8.638 -0.0402 0.4596 0.1581 106DOPC O13 5408 7.372 2.932 8.683 -0.4991 0.7172 -0.9383 106DOPC O14 5409 7.306 3.172 8.682 0.5559 -0.1896 -0.4670 106DOPC O12 5410 7.141 2.981 8.677 0.6213 -0.1856 -0.0210 106DOPC O11 5411 7.274 3.022 8.481 -0.1721 -0.0944 -0.5378 106DOPC C1 5412 7.166 3.080 8.403 -0.2546 -0.0035 0.2289 106DOPC HA 5413 7.206 3.109 8.304 0.5158 0.5368 0.6849 106DOPC HB 5414 7.113 3.163 8.455 0.6976 -0.7684 2.5654 106DOPC C2 5415 7.059 2.968 8.373 -0.1738 0.0442 -0.6824 106DOPC HS 5416 7.044 2.916 8.470 1.0598 -0.9541 -1.0017 106DOPC O21 5417 7.104 2.881 8.270 -0.0356 -0.2343 0.6115 106DOPC C21 5418 7.048 2.766 8.273 -0.3737 0.4339 -0.3821 106DOPC O22 5419 6.974 2.724 8.357 0.1669 -0.2543 0.1657 106DOPC C22 5420 7.119 2.689 8.149 -0.1038 0.3896 0.4463 106DOPC H2R 5421 7.207 2.639 8.196 -1.7281 -3.5661 -0.3185 106DOPC H2S 5422 7.161 2.768 8.083 0.0718 -0.4555 -0.4768 106DOPC C3 5423 6.924 3.037 8.338 0.6191 0.0061 0.0467 106DOPC HX 5424 6.880 3.108 8.411 -0.0112 1.7898 -1.9539 106DOPC HY 5425 6.853 2.951 8.333 2.1059 -1.2185 -1.4996 106DOPC O31 5426 6.923 3.086 8.204 0.2444 0.0471 0.0629 106DOPC C31 5427 6.933 3.216 8.185 0.3752 0.5728 -0.2567 106DOPC O32 5428 6.955 3.298 8.273 -0.3174 0.3888 -0.0112 106DOPC C32 5429 6.907 3.259 8.042 -0.0677 0.3242 0.2164 106DOPC H2X 5430 6.892 3.165 7.985 -3.9685 -0.3020 1.9231 106DOPC H2Y 5431 6.813 3.318 8.032 0.3468 0.7075 -1.8331 106DOPC C23 5432 7.023 2.598 8.072 1.0864 0.4419 0.2155 106DOPC H3R 5433 6.972 2.528 8.143 0.8811 0.9335 0.5547 106DOPC H3S 5434 7.081 2.540 7.996 -1.8780 -1.4662 -0.7877 106DOPC C24 5435 6.901 2.678 7.998 -0.9557 -0.3188 -0.0547 106DOPC H4R 5436 6.843 2.737 8.072 0.9517 0.1423 1.1672 106DOPC H4S 5437 6.831 2.605 7.952 -1.0338 -0.4469 0.2600 106DOPC C25 5438 6.947 2.781 7.891 -0.2851 -0.5946 0.3002 106DOPC H5R 5439 7.005 2.721 7.818 -0.6096 0.3358 -0.7500 106DOPC H5S 5440 7.013 2.861 7.931 -0.2591 -0.0907 -0.7362 106DOPC C26 5441 6.824 2.855 7.827 0.1111 -0.4736 -0.3333 106DOPC H6R 5442 6.762 2.896 7.910 -0.5463 1.1581 -1.5759 106DOPC H6S 5443 6.752 2.786 7.777 -0.5367 0.2754 -0.4659 106DOPC C27 5444 6.872 2.973 7.729 0.4332 0.6488 0.0421 106DOPC H7R 5445 6.969 3.010 7.769 0.5896 -0.2775 0.5402 106DOPC H7S 5446 6.794 3.050 7.742 -0.4086 -0.5316 2.7167 106DOPC C28 5447 6.875 2.925 7.586 -0.3774 -0.4077 0.2699 106DOPC H8R 5448 6.776 2.885 7.556 -1.8626 2.7169 0.6262 106DOPC H8S 5449 6.957 2.850 7.575 0.5684 0.7963 -1.4016 106DOPC C29 5450 6.927 3.034 7.498 0.4918 -0.1858 -0.3468 106DOPC H9R 5451 6.990 3.118 7.532 2.8783 -1.5594 -1.1542 106DOPC C210 5452 6.916 3.034 7.368 -0.0990 0.8393 -0.5941 106DOPC H10R 5453 6.964 3.119 7.316 2.2615 0.1475 0.3153 106DOPC C211 5454 6.854 2.923 7.288 -0.4623 -0.0281 0.9460 106DOPC H11R 5455 6.842 2.828 7.345 -2.8615 0.6227 1.6176 106DOPC H11S 5456 6.914 2.900 7.197 0.4805 -0.8584 1.7576 106DOPC C212 5457 6.713 2.979 7.246 0.6631 0.3869 0.7098 106DOPC H12R 5458 6.728 3.048 7.160 0.4890 0.5869 0.8382 106DOPC H12S 5459 6.670 3.039 7.328 0.9324 2.6305 -0.7156 106DOPC C213 5460 6.612 2.866 7.213 0.2224 0.6637 0.1040 106DOPC H13R 5461 6.653 2.804 7.131 0.7825 0.0076 0.8563 106DOPC H13S 5462 6.522 2.921 7.178 -0.2367 -0.7452 -1.0502 106DOPC C214 5463 6.570 2.778 7.334 -0.7528 0.1163 0.9656 106DOPC H14R 5464 6.517 2.831 7.415 -0.7991 0.6243 0.6061 106DOPC H14S 5465 6.665 2.741 7.379 0.8696 0.9131 -1.5425 106DOPC C215 5466 6.486 2.657 7.291 -0.1331 -0.2096 -1.0800 106DOPC H15R 5467 6.535 2.603 7.208 2.1479 -0.1304 0.1411 106DOPC H15S 5468 6.383 2.691 7.264 -1.1263 -1.9309 0.2888 106DOPC C216 5469 6.502 2.548 7.399 0.2414 -0.4101 -0.0063 106DOPC H16R 5470 6.458 2.590 7.492 1.0589 0.0131 0.2046 106DOPC H16S 5471 6.609 2.516 7.402 0.1584 -0.8515 -1.2664 106DOPC C217 5472 6.420 2.423 7.372 0.2828 0.0143 -0.3548 106DOPC H17R 5473 6.435 2.385 7.269 -2.7838 -0.5548 -0.6857 106DOPC H17S 5474 6.314 2.449 7.394 0.9416 0.1909 3.0619 106DOPC C218 5475 6.465 2.314 7.468 0.1847 -0.0330 -0.0605 106DOPC H18R 5476 6.574 2.299 7.453 0.3021 1.0184 -0.4105 106DOPC H18S 5477 6.419 2.221 7.428 2.5629 -0.8311 -1.1179 106DOPC H18T 5478 6.448 2.332 7.576 -1.0381 0.9174 -0.3796 106DOPC C33 5479 7.012 3.346 7.979 0.0247 0.1335 -0.6230 106DOPC H3X 5480 7.113 3.301 7.974 -0.1975 -0.4783 0.1373 106DOPC H3Y 5481 7.022 3.445 8.028 -1.2435 0.3018 -0.6640 106DOPC C34 5482 6.966 3.372 7.832 0.3367 -0.3889 -0.4405 106DOPC H4X 5483 6.861 3.407 7.838 0.6519 0.4538 0.3553 106DOPC H4Y 5484 6.957 3.277 7.774 -2.0952 -1.0951 0.9332 106DOPC C35 5485 7.057 3.463 7.748 -0.3891 0.2589 0.3942 106DOPC H5X 5486 7.161 3.424 7.739 -0.3268 0.9657 -3.7162 106DOPC H5Y 5487 7.075 3.556 7.807 2.6943 -0.2152 0.3894 106DOPC C36 5488 6.995 3.495 7.609 -0.0571 -0.0714 0.1702 106DOPC H6X 5489 6.951 3.404 7.563 1.6255 -0.6364 -0.4072 106DOPC H6Y 5490 6.914 3.569 7.625 0.1270 0.6710 -1.9456 106DOPC C37 5491 7.093 3.568 7.519 0.2717 0.0906 -0.2260 106DOPC H7X 5492 7.123 3.666 7.562 1.0793 -0.2810 0.0743 106DOPC H7Y 5493 7.188 3.514 7.538 0.2329 0.5279 1.2760 106DOPC C38 5494 7.066 3.580 7.367 0.4763 -0.3247 0.5846 106DOPC H8X 5495 7.039 3.477 7.337 -0.2812 -0.1552 0.6561 106DOPC H8Y 5496 7.157 3.612 7.313 -0.4482 1.6999 0.1067 106DOPC C39 5497 6.963 3.684 7.324 0.0886 0.5881 0.2139 106DOPC H9X 5498 7.017 3.780 7.334 0.6424 0.0926 2.6456 106DOPC C310 5499 6.830 3.673 7.277 -1.6710 0.1024 -0.6506 106DOPC H10X 5500 6.777 3.766 7.253 -2.1960 0.4042 1.4393 106DOPC C311 5501 6.742 3.551 7.262 -0.9500 -0.1661 0.1597 106DOPC H11X 5502 6.666 3.561 7.343 0.1645 -0.5848 1.2791 106DOPC H11Y 5503 6.789 3.453 7.283 1.5160 0.5861 -1.4703 106DOPC C312 5504 6.662 3.548 7.125 -0.2703 0.6029 -0.1118 106DOPC H12X 5505 6.742 3.528 7.051 -0.0119 1.0702 0.0400 106DOPC H12Y 5506 6.622 3.647 7.097 0.7872 1.2693 0.6269 106DOPC C313 5507 6.553 3.442 7.110 0.4303 -0.1533 0.3601 106DOPC H13X 5508 6.479 3.451 7.192 -1.4309 -0.4920 -1.2145 106DOPC H13Y 5509 6.509 3.471 7.012 0.8685 -0.1700 0.1525 106DOPC C314 5510 6.610 3.301 7.120 0.0909 0.0618 0.2571 106DOPC H14X 5511 6.698 3.295 7.188 1.7113 -2.6563 -1.8679 106DOPC H14Y 5512 6.536 3.227 7.158 -1.3946 1.2346 -0.2864 106DOPC C315 5513 6.674 3.265 6.977 0.3198 -0.0872 -0.5961 106DOPC H15X 5514 6.763 3.201 6.996 1.7991 2.1400 0.3775 106DOPC H15Y 5515 6.707 3.363 6.939 0.5545 0.3702 0.7321 106DOPC C316 5516 6.574 3.212 6.872 -0.2288 0.5057 -0.4067 106DOPC H16X 5517 6.468 3.246 6.883 -0.9125 -2.0063 1.7601 106DOPC H16Y 5518 6.610 3.234 6.769 1.2678 0.3315 0.0620 106DOPC C317 5519 6.558 3.067 6.905 0.3161 0.3866 0.1722 106DOPC H17X 5520 6.526 3.040 7.008 -0.4583 -1.3501 -0.4695 106DOPC H17Y 5521 6.472 3.035 6.842 -0.4786 0.9207 0.9637 106DOPC C318 5522 6.679 2.981 6.865 -0.0763 -0.2153 -0.2485 106DOPC H18X 5523 6.690 2.973 6.754 1.0061 -0.1757 -0.1557 106DOPC H18Y 5524 6.773 3.006 6.919 -0.3853 -0.4103 0.3828 106DOPC H18Z 5525 6.663 2.877 6.901 0.9064 -0.2762 0.0607 107DOPC N 5526 7.131 4.014 9.016 -0.4476 -0.5616 -0.3345 107DOPC C12 5527 7.125 3.914 8.901 0.2594 -0.3588 0.2806 107DOPC H12A 5528 7.101 3.818 8.943 -0.4110 0.3965 1.7006 107DOPC H12B 5529 7.224 3.905 8.858 -0.2311 0.9677 -1.2599 107DOPC C13 5530 7.215 3.965 9.130 -0.2382 -0.5103 -0.0432 107DOPC H13A 5531 7.177 3.878 9.183 0.1920 1.3854 3.7658 107DOPC H13B 5532 7.320 3.953 9.106 0.3796 2.4430 0.8615 107DOPC H13C 5533 7.204 4.041 9.206 -1.7973 -1.2140 0.4780 107DOPC C14 5534 6.999 4.029 9.080 0.2284 0.2396 0.1057 107DOPC H14A 5535 6.995 4.115 9.146 0.7272 1.5433 -1.4864 107DOPC H14B 5536 6.916 4.053 9.016 -0.2208 -1.2741 0.0829 107DOPC H14C 5537 6.968 3.937 9.128 0.4760 -0.0527 -0.2860 107DOPC C15 5538 7.186 4.148 8.971 -0.1558 -0.1420 0.0474 107DOPC H15A 5539 7.115 4.229 8.984 0.9321 0.9431 -0.5240 107DOPC H15B 5540 7.217 4.151 8.867 0.8741 1.9371 0.3531 107DOPC H15C 5541 7.274 4.176 9.027 0.1430 -0.1741 -0.3971 107DOPC C11 5542 7.026 3.944 8.779 -0.5351 0.3794 0.0153 107DOPC H11A 5543 7.021 3.852 8.716 -2.5701 -0.1139 0.8017 107DOPC H11B 5544 6.925 3.957 8.824 -0.3663 -2.6113 1.4877 107DOPC P 5545 7.115 4.038 8.553 -0.0984 -0.3667 0.2632 107DOPC O13 5546 7.200 4.155 8.512 0.1278 -0.2516 -0.1674 107DOPC O14 5547 6.984 4.032 8.483 -0.3515 -0.4493 -0.3966 107DOPC O12 5548 7.084 4.056 8.710 -0.7523 -0.1588 -0.2519 107DOPC O11 5549 7.198 3.907 8.540 -0.3230 0.5397 0.5656 107DOPC C1 5550 7.153 3.781 8.488 -0.2356 0.2083 -0.5434 107DOPC HA 5551 7.043 3.785 8.470 -0.2858 1.8896 0.0205 107DOPC HB 5552 7.167 3.704 8.567 0.7867 -0.3197 -1.2219 107DOPC C2 5553 7.236 3.750 8.359 0.1800 0.1503 -0.1873 107DOPC HS 5554 7.339 3.740 8.400 -0.1193 1.7271 1.0474 107DOPC O21 5555 7.234 3.859 8.260 0.0728 -0.2257 -0.1991 107DOPC C21 5556 7.352 3.893 8.212 -0.0082 0.4191 0.2661 107DOPC O22 5557 7.460 3.863 8.259 0.2784 0.3024 0.2020 107DOPC C22 5558 7.325 3.983 8.091 0.0086 -0.5522 0.6100 107DOPC H2R 5559 7.350 4.089 8.109 -1.9362 -0.2421 1.6431 107DOPC H2S 5560 7.221 3.954 8.064 0.3022 0.4783 -1.9152 107DOPC C3 5561 7.194 3.621 8.298 -0.1510 -0.2985 -0.0972 107DOPC HX 5562 7.087 3.626 8.267 0.0655 -0.0693 -0.8253 107DOPC HY 5563 7.197 3.544 8.378 -2.7149 -0.8370 -0.4162 107DOPC O31 5564 7.282 3.587 8.185 0.0572 0.0505 0.1027 107DOPC C31 5565 7.312 3.461 8.165 -0.1047 0.1680 -0.6461 107DOPC O32 5566 7.269 3.364 8.230 -0.7512 -0.1735 -0.1018 107DOPC C32 5567 7.401 3.459 8.029 -0.0265 0.0535 0.2775 107DOPC H2X 5568 7.355 3.529 7.956 0.5109 -0.7230 -0.8416 107DOPC H2Y 5569 7.501 3.496 8.060 0.6902 0.1655 -1.9351 107DOPC C23 5570 7.406 3.945 7.972 -0.5146 -0.3294 0.4129 107DOPC H3R 5571 7.377 3.840 7.949 0.0808 -0.6796 1.2198 107DOPC H3S 5572 7.516 3.956 7.989 -0.0353 -0.2330 -2.2219 107DOPC C24 5573 7.364 4.006 7.835 -0.8016 -0.6036 -0.9389 107DOPC H4R 5574 7.388 4.114 7.829 0.9652 -1.0487 -2.5745 107DOPC H4S 5575 7.256 3.988 7.815 -1.3717 2.4159 -0.9826 107DOPC C25 5576 7.435 3.936 7.716 -0.5554 0.0083 0.4427 107DOPC H5R 5577 7.545 3.930 7.731 -0.4547 -0.0422 -0.2579 107DOPC H5S 5578 7.430 4.003 7.627 1.2809 0.3499 0.5609 107DOPC C26 5579 7.389 3.795 7.682 -0.3844 0.0481 -0.2630 107DOPC H6R 5580 7.278 3.796 7.669 -0.6644 0.5942 1.7178 107DOPC H6S 5581 7.400 3.728 7.770 1.2512 2.3925 1.4486 107DOPC C27 5582 7.457 3.723 7.562 0.6842 0.0054 0.2596 107DOPC H7R 5583 7.446 3.613 7.572 -0.3215 0.2924 2.9968 107DOPC H7S 5584 7.567 3.726 7.575 0.6598 -1.2503 0.8550 107DOPC C28 5585 7.417 3.784 7.424 0.3583 0.5480 0.0153 107DOPC H8R 5586 7.408 3.892 7.452 -0.2808 0.1591 1.4410 107DOPC H8S 5587 7.315 3.754 7.393 0.9840 -2.2091 0.3517 107DOPC C29 5588 7.524 3.788 7.311 0.3199 0.5343 0.4013 107DOPC H9R 5589 7.617 3.837 7.342 0.2918 3.0472 -2.9463 107DOPC C210 5590 7.520 3.738 7.179 0.2407 0.1025 -0.6721 107DOPC H10R 5591 7.604 3.754 7.109 0.9413 0.0993 0.1534 107DOPC C211 5592 7.410 3.658 7.116 0.4363 0.3438 0.0481 107DOPC H11R 5593 7.309 3.662 7.161 0.8661 0.8085 1.0004 107DOPC H11S 5594 7.441 3.552 7.101 -1.8912 -0.2162 -1.1347 107DOPC C212 5595 7.376 3.704 6.976 0.1057 0.6791 0.0788 107DOPC H12R 5596 7.304 3.632 6.932 -0.1075 -0.4938 2.2284 107DOPC H12S 5597 7.469 3.691 6.916 0.0809 3.0898 -0.5705 107DOPC C213 5598 7.331 3.847 6.952 0.2859 0.1083 0.1508 107DOPC H13R 5599 7.411 3.923 6.961 -0.4062 0.9983 -0.9403 107DOPC H13S 5600 7.245 3.886 7.011 0.9216 1.1008 0.4277 107DOPC C214 5601 7.287 3.857 6.798 -0.6023 -0.0614 -0.4029 107DOPC H14R 5602 7.262 3.962 6.771 0.6527 0.3171 -0.1817 107DOPC H14S 5603 7.204 3.786 6.780 -0.3438 0.1434 -2.6463 107DOPC C215 5604 7.388 3.821 6.687 0.5914 -0.3613 0.2429 107DOPC H15R 5605 7.419 3.715 6.692 0.1086 -0.5349 -0.3988 107DOPC H15S 5606 7.479 3.882 6.709 0.5370 -0.1851 -0.0112 107DOPC C216 5607 7.330 3.856 6.548 -0.1479 0.1115 0.1852 107DOPC H16R 5608 7.399 3.827 6.466 0.7546 -0.9004 1.2621 107DOPC H16S 5609 7.314 3.965 6.535 -0.1608 0.3868 2.1921 107DOPC C217 5610 7.208 3.778 6.501 -0.0249 -0.6368 -0.9836 107DOPC H17R 5611 7.130 3.821 6.567 0.2605 -2.1431 0.3828 107DOPC H17S 5612 7.205 3.669 6.523 -3.8525 -0.6146 -0.6503 107DOPC C218 5613 7.164 3.810 6.354 -0.5518 -0.2973 0.1519 107DOPC H18R 5614 7.061 3.770 6.338 -0.4538 -0.6926 0.4838 107DOPC H18S 5615 7.227 3.763 6.276 0.1773 3.2201 -1.5740 107DOPC H18T 5616 7.176 3.919 6.337 -0.0961 -0.1358 1.3666 107DOPC C33 5617 7.417 3.320 7.964 -0.2532 -0.2931 0.1092 107DOPC H3X 5618 7.326 3.297 7.905 -2.3786 3.1744 1.6751 107DOPC H3Y 5619 7.435 3.243 8.042 0.8198 0.2763 0.4436 107DOPC C34 5620 7.533 3.319 7.863 -0.5092 0.3495 -0.0632 107DOPC H4X 5621 7.624 3.364 7.909 0.5971 -0.5722 -1.2672 107DOPC H4Y 5622 7.513 3.386 7.777 1.2397 -0.7548 -1.4076 107DOPC C35 5623 7.569 3.187 7.777 0.0837 0.0488 -0.4917 107DOPC H5X 5624 7.600 3.108 7.849 -0.7064 -0.2035 -0.4209 107DOPC H5Y 5625 7.663 3.206 7.721 0.8779 0.0186 0.7955 107DOPC C36 5626 7.465 3.130 7.682 -0.2208 -0.3612 -0.1579 107DOPC H6X 5627 7.458 3.020 7.666 -3.0261 -0.5272 1.5267 107DOPC H6Y 5628 7.368 3.147 7.732 -0.9299 -1.0905 -1.2378 107DOPC C37 5629 7.472 3.203 7.551 0.4233 0.5858 -0.1185 107DOPC H7X 5630 7.497 3.311 7.562 -3.5152 1.9869 -2.5662 107DOPC H7Y 5631 7.550 3.157 7.487 -0.0758 1.2423 -1.2247 107DOPC C38 5632 7.334 3.202 7.487 0.6025 -0.4654 0.2448 107DOPC H8X 5633 7.263 3.255 7.553 0.3623 0.0307 -0.4052 107DOPC H8Y 5634 7.294 3.101 7.463 3.3967 -1.0877 -2.5356 107DOPC C39 5635 7.351 3.288 7.363 -0.0188 0.0801 0.4943 107DOPC H9X 5636 7.401 3.386 7.365 0.1887 -0.0124 0.1371 107DOPC C310 5637 7.328 3.245 7.236 0.5536 0.1439 0.6464 107DOPC H10X 5638 7.323 3.302 7.142 1.2214 1.1343 1.2081 107DOPC C311 5639 7.279 3.105 7.200 0.1876 -0.4668 0.0905 107DOPC H11X 5640 7.173 3.099 7.167 0.1523 -0.2410 0.1636 107DOPC H11Y 5641 7.279 3.029 7.282 -0.8327 0.2282 0.7547 107DOPC C312 5642 7.374 3.039 7.097 -0.4642 -0.3949 0.2437 107DOPC H12X 5643 7.478 3.021 7.132 -0.0610 0.1453 -0.6381 107DOPC H12Y 5644 7.376 3.111 7.013 0.8015 0.0691 0.6452 107DOPC C313 5645 7.313 2.905 7.039 0.0339 0.2225 0.4199 107DOPC H13X 5646 7.395 2.838 7.005 -0.9039 -1.0093 0.5178 107DOPC H13Y 5647 7.250 2.868 7.122 -3.3115 1.0133 -1.5464 107DOPC C314 5648 7.224 2.931 6.924 0.4406 0.2889 0.4559 107DOPC H14X 5649 7.140 2.997 6.956 0.2041 1.1587 -1.7761 107DOPC H14Y 5650 7.286 2.976 6.843 0.6727 0.3737 0.6788 107DOPC C315 5651 7.169 2.798 6.869 0.3294 0.0507 -0.1700 107DOPC H15X 5652 7.139 2.747 6.963 -1.5569 1.6422 0.1701 107DOPC H15Y 5653 7.235 2.726 6.816 -1.7776 -0.7795 -1.8274 107DOPC C316 5654 7.038 2.803 6.797 0.1217 0.5184 0.7665 107DOPC H16X 5655 7.015 2.698 6.770 1.4947 0.4680 -0.2853 107DOPC H16Y 5656 6.953 2.848 6.853 -3.4433 -2.1148 -2.0257 107DOPC C317 5657 7.058 2.893 6.671 -0.3086 -0.5709 0.1592 107DOPC H17X 5658 7.074 2.998 6.701 -0.4915 -0.7585 0.9463 107DOPC H17Y 5659 7.144 2.849 6.616 -0.7817 -2.1371 0.6095 107DOPC C318 5660 6.938 2.885 6.578 0.3467 0.1365 -0.4799 107DOPC H18X 5661 6.954 2.924 6.475 -0.1839 1.4783 -0.0725 107DOPC H18Y 5662 6.926 2.775 6.571 -1.5015 0.3061 -0.4175 107DOPC H18Z 5663 6.839 2.919 6.614 -0.2661 -1.4904 -0.5843 108DOPC N 5664 5.291 6.776 8.684 -0.2316 -0.5215 0.6292 108DOPC C12 5665 5.327 6.922 8.632 0.0898 1.0765 -0.0289 108DOPC H12A 5666 5.388 6.970 8.706 -0.6062 1.4324 0.3295 108DOPC H12B 5667 5.232 6.974 8.639 -1.4836 -1.6960 1.0307 108DOPC C13 5668 5.204 6.779 8.805 -0.0255 -0.2181 -0.6629 108DOPC H13A 5669 5.254 6.817 8.893 0.1846 -2.8640 0.4585 108DOPC H13B 5670 5.114 6.838 8.809 -0.5925 -1.0311 -1.2479 108DOPC H13C 5671 5.166 6.682 8.834 -0.9139 0.5448 0.8955 108DOPC C14 5672 5.406 6.706 8.726 -1.1699 -0.4510 0.1503 108DOPC H14A 5673 5.467 6.696 8.638 -1.4654 0.8274 -0.2241 108DOPC H14B 5674 5.465 6.763 8.797 -1.6983 0.5203 -0.1682 108DOPC H14C 5675 5.382 6.611 8.770 -0.4648 -0.2437 1.0127 108DOPC C15 5676 5.234 6.699 8.571 -0.6234 0.4372 -0.4190 108DOPC H15A 5677 5.209 6.599 8.606 -3.1351 1.4776 1.0202 108DOPC H15B 5678 5.302 6.702 8.487 2.4010 2.5754 1.9147 108DOPC H15C 5679 5.143 6.745 8.535 1.2735 3.6210 -1.4950 108DOPC C11 5680 5.385 6.931 8.485 -0.3348 0.2893 -0.5005 108DOPC H11A 5681 5.321 6.880 8.409 0.4804 0.6725 -1.4719 108DOPC H11B 5682 5.389 7.038 8.456 -1.1084 -0.0603 -2.0381 108DOPC P 5683 5.654 6.963 8.483 -0.1860 0.5233 0.0313 108DOPC O13 5684 5.775 6.884 8.455 0.1982 0.1748 -0.4502 108DOPC O14 5685 5.655 7.049 8.604 -0.1573 -0.6824 -0.2742 108DOPC O12 5686 5.522 6.871 8.487 0.4269 0.0094 -0.0553 108DOPC O11 5687 5.637 7.057 8.358 -0.0594 -0.7294 -0.3402 108DOPC C1 5688 5.620 6.993 8.231 0.4994 0.6069 0.3348 108DOPC HA 5689 5.537 7.039 8.173 0.1698 -1.0714 -0.6078 108DOPC HB 5690 5.588 6.886 8.238 -1.8221 0.9274 -3.0194 108DOPC C2 5691 5.750 6.991 8.150 -0.0036 -0.1164 0.1014 108DOPC HS 5692 5.835 6.982 8.220 0.3594 -2.0971 -0.5413 108DOPC O21 5693 5.752 7.109 8.064 0.1647 -0.4154 0.0325 108DOPC C21 5694 5.779 7.219 8.124 -0.0980 -0.1703 -0.3827 108DOPC O22 5695 5.830 7.228 8.235 0.5808 0.3014 -0.5273 108DOPC C22 5696 5.753 7.341 8.038 -0.6511 -0.0954 0.2100 108DOPC H2R 5697 5.735 7.425 8.108 -0.5000 -0.0103 0.1482 108DOPC H2S 5698 5.666 7.330 7.970 -0.6475 1.9889 -0.1914 108DOPC C3 5699 5.750 6.868 8.056 -0.6755 0.5757 -0.1078 108DOPC HX 5700 5.646 6.854 8.021 -0.5652 3.8209 -2.1173 108DOPC HY 5701 5.782 6.777 8.111 -2.5322 0.5241 0.9559 108DOPC O31 5702 5.840 6.885 7.942 -0.4146 1.0269 -0.0843 108DOPC C31 5703 5.847 6.774 7.865 -0.8597 -0.1753 0.2111 108DOPC O32 5704 5.783 6.669 7.886 0.4748 -0.7571 0.7906 108DOPC C32 5705 5.924 6.807 7.733 -0.1097 -0.0718 0.2789 108DOPC H2X 5706 5.995 6.888 7.760 1.6589 -0.9263 -1.5297 108DOPC H2Y 5707 5.974 6.709 7.717 -1.7087 -0.8843 0.0674 108DOPC C23 5708 5.888 7.385 7.960 -0.0005 0.3824 -0.1130 108DOPC H3R 5709 5.981 7.352 8.011 0.2734 -1.0654 -1.4784 108DOPC H3S 5710 5.905 7.495 7.956 3.4534 -0.0586 -0.6075 108DOPC C24 5711 5.885 7.344 7.810 -0.0365 0.0122 0.6112 108DOPC H4R 5712 5.792 7.387 7.767 0.1317 1.4549 1.6198 108DOPC H4S 5713 5.872 7.234 7.807 -1.5758 0.1845 0.0676 108DOPC C25 5714 5.998 7.391 7.723 0.1796 -0.4654 -0.3476 108DOPC H5R 5715 6.012 7.500 7.733 0.7355 -0.5965 0.3313 108DOPC H5S 5716 5.993 7.367 7.614 1.8991 0.2664 -0.6020 108DOPC C26 5717 6.124 7.324 7.770 -0.3919 -0.7273 -0.1381 108DOPC H6R 5718 6.143 7.343 7.878 -1.3668 0.4645 -0.1443 108DOPC H6S 5719 6.208 7.374 7.718 1.0562 0.3568 2.9774 108DOPC C27 5720 6.141 7.169 7.757 0.5970 -0.6882 0.4759 108DOPC H7R 5721 6.070 7.116 7.824 -1.8569 3.3546 1.3956 108DOPC H7S 5722 6.245 7.146 7.790 0.7903 0.9131 1.0562 108DOPC C28 5723 6.123 7.119 7.614 -0.2866 -0.1020 0.3897 108DOPC H8R 5724 6.022 7.144 7.575 0.4248 -1.5820 -2.8435 108DOPC H8S 5725 6.117 7.008 7.622 0.0990 -0.0344 1.6464 108DOPC C29 5726 6.231 7.154 7.517 0.1023 -0.3772 0.2869 108DOPC H9R 5727 6.305 7.221 7.563 0.5025 -0.2373 -0.5445 108DOPC C210 5728 6.220 7.159 7.384 0.1691 -0.4329 0.6389 108DOPC H10R 5729 6.294 7.219 7.329 -0.5409 -1.5352 -1.6882 108DOPC C211 5730 6.100 7.103 7.307 -0.4194 0.4457 0.3480 108DOPC H11R 5731 6.026 7.054 7.374 -0.2260 -0.7847 -0.3194 108DOPC H11S 5732 6.137 7.019 7.245 1.6870 2.3328 -1.1584 108DOPC C212 5733 6.022 7.205 7.216 -0.3739 0.1163 0.4134 108DOPC H12R 5734 5.930 7.152 7.184 -1.0950 0.6728 1.5531 108DOPC H12S 5735 6.080 7.250 7.132 -2.5098 0.1775 -1.1136 108DOPC C213 5736 5.962 7.325 7.295 0.1267 0.3657 0.4133 108DOPC H13R 5737 6.050 7.376 7.339 0.9184 0.2811 -1.0036 108DOPC H13S 5738 5.909 7.275 7.380 1.0036 0.6314 1.1307 108DOPC C214 5739 5.882 7.425 7.214 0.3311 0.7458 0.4976 108DOPC H14R 5740 5.783 7.381 7.189 1.2952 -1.3477 0.1890 108DOPC H14S 5741 5.945 7.440 7.124 0.0557 -0.9429 -0.0199 108DOPC C215 5742 5.864 7.565 7.278 -0.0193 0.1494 -0.1655 108DOPC H15R 5743 5.835 7.636 7.197 -0.1955 0.2795 0.0089 108DOPC H15S 5744 5.964 7.610 7.299 -0.2010 -0.4595 2.3211 108DOPC C216 5745 5.781 7.576 7.410 0.2179 -0.1199 -0.7321 108DOPC H16R 5746 5.783 7.479 7.463 2.8135 -0.2631 -0.9621 108DOPC H16S 5747 5.672 7.590 7.397 0.3779 1.2456 -0.7978 108DOPC C217 5748 5.823 7.688 7.502 -0.3318 -0.0506 0.0687 108DOPC H17R 5749 5.802 7.785 7.452 0.5076 -0.0062 -0.2028 108DOPC H17S 5750 5.933 7.688 7.511 -0.3795 1.0977 0.8484 108DOPC C218 5751 5.747 7.688 7.631 -0.4857 0.2692 0.1086 108DOPC H18R 5752 5.778 7.613 7.707 -4.5092 0.1300 1.8658 108DOPC H18S 5753 5.640 7.663 7.615 -0.5048 0.1076 0.5003 108DOPC H18T 5754 5.745 7.786 7.683 0.1985 -0.1758 0.9906 108DOPC C33 5755 5.829 6.854 7.620 0.6937 0.3382 -0.2691 108DOPC H3X 5756 5.814 6.964 7.612 -1.8306 0.1112 0.3050 108DOPC H3Y 5757 5.726 6.816 7.640 0.3899 1.1688 -0.2080 108DOPC C34 5758 5.878 6.789 7.487 0.4318 0.2598 0.1456 108DOPC H4X 5759 5.871 6.679 7.503 0.4367 0.1218 -0.7632 108DOPC H4Y 5760 5.980 6.830 7.470 -0.4463 2.3204 -0.5023 108DOPC C35 5761 5.799 6.837 7.376 0.1199 -0.3044 -0.9663 108DOPC H5X 5762 5.788 6.946 7.393 2.5668 -0.0408 -0.7633 108DOPC H5Y 5763 5.694 6.801 7.386 0.1513 0.0138 0.9081 108DOPC C36 5764 5.850 6.802 7.235 -0.1088 -0.1493 -0.3314 108DOPC H6X 5765 5.955 6.839 7.232 -0.3268 1.1574 3.3545 108DOPC H6Y 5766 5.861 6.692 7.231 1.6985 -0.0453 0.8442 108DOPC C37 5767 5.764 6.863 7.129 0.4432 -0.4788 -0.0155 108DOPC H7X 5768 5.668 6.806 7.131 -0.0508 0.3012 -0.7608 108DOPC H7Y 5769 5.749 6.969 7.158 0.0982 -0.8367 1.1914 108DOPC C38 5770 5.825 6.845 6.987 -1.1976 -0.0695 0.5210 108DOPC H8X 5771 5.918 6.905 6.996 0.4429 -2.7216 3.0165 108DOPC H8Y 5772 5.762 6.896 6.912 1.7925 0.5939 -1.7565 108DOPC C39 5773 5.852 6.703 6.948 0.4814 -0.0010 -0.3641 108DOPC H9X 5774 5.760 6.644 6.942 0.5212 -0.1733 0.5415 108DOPC C310 5775 5.968 6.647 6.909 -0.0234 -0.1723 -0.8638 108DOPC H10X 5776 5.951 6.538 6.903 -0.5059 -0.3763 2.4051 108DOPC C311 5777 6.107 6.703 6.903 0.5115 0.7029 0.3995 108DOPC H11X 5778 6.100 6.814 6.909 1.4385 0.7478 0.9658 108DOPC H11Y 5779 6.144 6.666 6.805 -1.5948 -0.5772 0.0293 108DOPC C312 5780 6.202 6.647 7.012 -0.1156 -0.1302 0.4919 108DOPC H12X 5781 6.217 6.537 7.008 -1.4247 -0.2942 -0.9531 108DOPC H12Y 5782 6.165 6.677 7.112 2.0524 0.5332 1.1463 108DOPC C313 5783 6.340 6.713 6.995 0.2984 -0.6418 -0.2400 108DOPC H13X 5784 6.355 6.717 6.885 -2.1119 -1.1824 -0.6588 108DOPC H13Y 5785 6.349 6.816 7.034 -0.6850 -0.8490 0.5644 108DOPC C314 5786 6.461 6.635 7.055 -0.4799 0.1645 0.4972 108DOPC H14X 5787 6.440 6.643 7.163 -0.5345 0.8645 0.4362 108DOPC H14Y 5788 6.453 6.529 7.021 -1.1226 0.1473 0.7003 108DOPC C315 5789 6.594 6.711 7.036 0.1131 -0.7973 -0.6593 108DOPC H15X 5790 6.676 6.665 7.093 -0.2469 0.8296 1.2757 108DOPC H15Y 5791 6.591 6.811 7.083 -1.5373 -0.8404 -0.6054 108DOPC C316 5792 6.633 6.715 6.891 -0.2206 -0.4439 0.4921 108DOPC H16X 5793 6.556 6.753 6.821 0.4653 1.1813 0.5795 108DOPC H16Y 5794 6.707 6.798 6.889 -0.8288 0.0900 -0.1151 108DOPC C317 5795 6.703 6.582 6.841 0.0577 0.2797 0.6675 108DOPC H17X 5796 6.766 6.544 6.924 -1.8781 0.3610 2.2409 108DOPC H17Y 5797 6.616 6.513 6.836 -1.4581 2.1141 0.7592 108DOPC C318 5798 6.783 6.583 6.709 -0.3545 -0.0445 0.8073 108DOPC H18X 5799 6.865 6.657 6.703 -0.3483 -0.1441 -1.4607 108DOPC H18Y 5800 6.825 6.482 6.689 0.6772 0.5438 -0.1146 108DOPC H18Z 5801 6.720 6.596 6.618 -1.0101 -2.3644 0.8437 109DOPC N 5802 3.888 3.234 9.305 0.3507 0.4133 0.0063 109DOPC C12 5803 3.754 3.250 9.239 0.1164 0.7236 -0.3469 109DOPC H12A 5804 3.726 3.354 9.242 1.2477 1.0506 2.1991 109DOPC H12B 5805 3.681 3.196 9.298 1.6436 -0.3233 0.6677 109DOPC C13 5806 3.992 3.319 9.235 0.1120 -0.3445 0.1003 109DOPC H13A 5807 3.979 3.415 9.283 1.0633 0.1737 -0.6280 109DOPC H13B 5808 4.094 3.296 9.263 -0.1344 -0.5610 0.8479 109DOPC H13C 5809 3.978 3.321 9.128 -0.9664 0.8589 0.2394 109DOPC C14 5810 3.931 3.098 9.305 -0.5067 0.2479 -0.0070 109DOPC H14A 5811 3.866 3.043 9.371 -0.1970 1.9365 1.7821 109DOPC H14B 5812 3.913 3.055 9.207 0.9322 1.1625 -0.7034 109DOPC H14C 5813 4.034 3.097 9.337 -0.8799 0.4566 1.2503 109DOPC C15 5814 3.876 3.268 9.450 -1.1511 0.1860 0.3865 109DOPC H15A 5815 3.807 3.202 9.501 -0.7249 0.1905 0.9909 109DOPC H15B 5816 3.841 3.370 9.455 -0.0756 0.7123 -1.6108 109DOPC H15C 5817 3.966 3.257 9.510 1.7475 -0.8005 -3.6716 109DOPC C11 5818 3.734 3.189 9.101 0.0163 -0.8855 0.7529 109DOPC H11A 5819 3.646 3.230 9.048 -0.0999 0.6105 2.0462 109DOPC H11B 5820 3.824 3.200 9.037 -2.1186 0.0276 -2.2987 109DOPC P 5821 3.570 2.991 9.152 0.1936 -0.1428 0.5479 109DOPC O13 5822 3.507 3.079 9.252 0.2770 -0.9115 -0.7093 109DOPC O14 5823 3.585 2.844 9.173 -0.1595 0.1999 -0.7874 109DOPC O12 5824 3.714 3.051 9.115 0.7427 -0.1893 0.3635 109DOPC O11 5825 3.493 3.015 9.014 -0.7510 -0.0950 0.5566 109DOPC C1 5826 3.531 2.930 8.900 -0.0713 0.6049 -0.0788 109DOPC HA 5827 3.440 2.923 8.837 -0.0650 -2.1287 0.1061 109DOPC HB 5828 3.558 2.826 8.928 1.2485 0.8057 -0.5366 109DOPC C2 5829 3.643 2.988 8.805 0.7857 0.2217 -0.3573 109DOPC HS 5830 3.734 2.984 8.867 -0.2815 -0.0928 1.2498 109DOPC O21 5831 3.609 3.127 8.777 0.6760 0.0198 0.2081 109DOPC C21 5832 3.713 3.199 8.737 0.4724 -0.3742 -0.2931 109DOPC O22 5833 3.832 3.169 8.752 0.4297 0.4233 -0.0733 109DOPC C22 5834 3.661 3.327 8.657 0.0781 0.0585 -0.1683 109DOPC H2R 5835 3.730 3.414 8.668 -0.1894 0.3254 -0.5764 109DOPC H2S 5836 3.571 3.357 8.714 -0.3827 1.6757 -1.6936 109DOPC C3 5837 3.654 2.904 8.673 0.1620 -0.0390 -0.3991 109DOPC HX 5838 3.576 2.946 8.605 1.7755 2.1193 -1.0199 109DOPC HY 5839 3.640 2.795 8.690 1.3554 0.0107 1.0247 109DOPC O31 5840 3.775 2.930 8.604 -0.0973 0.6277 0.1308 109DOPC C31 5841 3.891 2.883 8.654 0.9695 -0.1228 0.0058 109DOPC O32 5842 3.893 2.811 8.754 -0.0152 0.0271 0.5478 109DOPC C32 5843 4.007 2.939 8.573 -0.1647 -0.1285 -0.0122 109DOPC H2X 5844 4.016 3.049 8.591 -1.5556 0.0417 -0.2420 109DOPC H2Y 5845 4.108 2.899 8.598 0.4513 -0.3112 -2.5302 109DOPC C23 5846 3.632 3.292 8.507 0.4197 0.7921 0.7433 109DOPC H3R 5847 3.574 3.374 8.460 0.4446 -1.0600 -2.7865 109DOPC H3S 5848 3.567 3.203 8.518 0.7433 0.7770 3.0232 109DOPC C24 5849 3.754 3.272 8.412 -0.2495 0.7216 -0.2816 109DOPC H4R 5850 3.708 3.208 8.335 0.5582 -0.5362 0.2525 109DOPC H4S 5851 3.829 3.205 8.459 0.2350 1.8927 0.6633 109DOPC C25 5852 3.803 3.403 8.348 -0.0991 -0.1790 -0.2265 109DOPC H5R 5853 3.849 3.457 8.433 -1.5321 0.0578 0.4298 109DOPC H5S 5854 3.711 3.450 8.306 -0.3079 1.4521 1.8745 109DOPC C26 5855 3.882 3.385 8.222 -0.5765 0.5349 0.3090 109DOPC H6R 5856 3.928 3.283 8.227 1.9978 1.5383 -1.0542 109DOPC H6S 5857 3.966 3.457 8.229 -0.1546 0.4414 -2.3871 109DOPC C27 5858 3.803 3.413 8.094 0.0824 -0.0672 0.4306 109DOPC H7R 5859 3.810 3.519 8.062 -0.8339 -0.1681 -0.1356 109DOPC H7S 5860 3.695 3.389 8.102 -0.0087 -0.3257 -1.1878 109DOPC C28 5861 3.859 3.326 7.979 0.2829 0.8579 0.0448 109DOPC H8R 5862 3.786 3.330 7.896 0.4933 1.5995 -0.1114 109DOPC H8S 5863 3.862 3.218 8.005 1.1448 0.6968 -0.6830 109DOPC C29 5864 4.005 3.355 7.937 0.4894 -0.5907 -0.3692 109DOPC H9R 5865 4.058 3.426 8.002 -0.5130 0.0180 -0.1945 109DOPC C210 5866 4.063 3.300 7.835 -0.3470 0.1736 -0.1694 109DOPC H10R 5867 4.163 3.333 7.804 0.5914 -0.9895 1.4324 109DOPC C211 5868 3.997 3.196 7.746 -0.5195 -0.2066 -0.0045 109DOPC H11R 5869 3.895 3.165 7.777 -0.2892 -1.9241 -0.8246 109DOPC H11S 5870 4.057 3.105 7.724 0.4634 0.4820 -0.2537 109DOPC C212 5871 3.989 3.268 7.605 -1.1603 0.5757 0.1510 109DOPC H12R 5872 4.092 3.283 7.566 -1.3659 0.6213 -0.3742 109DOPC H12S 5873 3.941 3.367 7.618 -2.0344 0.1453 0.2712 109DOPC C213 5874 3.913 3.181 7.501 0.5397 -0.6500 0.1246 109DOPC H13R 5875 3.964 3.083 7.498 1.7055 -0.2512 3.3021 109DOPC H13S 5876 3.923 3.211 7.394 0.6473 -2.0200 -0.2662 109DOPC C214 5877 3.762 3.165 7.526 -0.4584 -0.0066 -0.9412 109DOPC H14R 5878 3.723 3.268 7.534 -0.7852 -0.0982 -1.2909 109DOPC H14S 5879 3.753 3.115 7.625 -1.2244 -0.0731 -1.0379 109DOPC C215 5880 3.683 3.086 7.421 0.0543 0.9179 -0.3723 109DOPC H15R 5881 3.580 3.067 7.459 -0.3164 -0.2993 -1.8936 109DOPC H15S 5882 3.737 2.991 7.398 -1.2395 0.2970 -0.9669 109DOPC C216 5883 3.662 3.168 7.293 0.4647 0.0025 -0.7036 109DOPC H16R 5884 3.758 3.211 7.258 -0.3795 2.9392 0.3026 109DOPC H16S 5885 3.608 3.261 7.319 -2.0156 -1.6339 0.4540 109DOPC C217 5886 3.598 3.087 7.174 0.1647 -0.9986 -0.9281 109DOPC H17R 5887 3.500 3.047 7.208 -0.7073 2.1465 0.5690 109DOPC H17S 5888 3.670 3.003 7.172 -0.2906 -1.4766 0.8845 109DOPC C218 5889 3.597 3.164 7.043 0.1541 -0.7255 0.0159 109DOPC H18R 5890 3.660 3.119 6.964 -2.6998 0.7035 -3.3278 109DOPC H18S 5891 3.625 3.272 7.045 -1.3373 -0.3116 1.2348 109DOPC H18T 5892 3.495 3.163 6.998 0.2302 -0.5524 -0.1598 109DOPC C33 5893 3.993 2.931 8.420 0.3718 0.7442 -0.0588 109DOPC H3X 5894 3.904 2.992 8.394 -1.7340 -2.1209 -0.0644 109DOPC H3Y 5895 3.959 2.831 8.386 -0.5886 1.2877 -0.7538 109DOPC C34 5896 4.108 2.981 8.339 -0.0666 -0.6435 0.9421 109DOPC H4X 5897 4.204 2.926 8.342 0.7528 0.6827 -0.0997 109DOPC H4Y 5898 4.124 3.088 8.365 -0.6773 -1.0022 2.9478 109DOPC C35 5899 4.073 2.992 8.188 0.8600 0.1585 0.5461 109DOPC H5X 5900 4.144 3.043 8.119 -1.0118 -0.8244 -2.3308 109DOPC H5Y 5901 3.977 3.048 8.190 -0.6866 -2.3404 0.5617 109DOPC C36 5902 4.051 2.863 8.109 0.6870 0.2375 -0.3935 109DOPC H6X 5903 4.149 2.811 8.118 -0.1694 -1.2435 0.8347 109DOPC H6Y 5904 3.971 2.803 8.157 1.1981 0.5000 0.8264 109DOPC C37 5905 4.029 2.879 7.961 -0.3568 0.3913 -0.6005 109DOPC H7X 5906 3.941 2.947 7.951 0.2949 1.3183 -0.2194 109DOPC H7Y 5907 4.112 2.941 7.920 -0.0878 -0.0446 -0.7164 109DOPC C38 5908 4.016 2.749 7.885 -0.2225 -0.3483 -0.8371 109DOPC H8X 5909 3.931 2.693 7.931 -0.9577 1.6148 0.3544 109DOPC H8Y 5910 4.103 2.680 7.894 0.3459 0.4048 -0.4606 109DOPC C39 5911 3.977 2.777 7.739 -0.3901 0.3950 0.0770 109DOPC H9X 5912 4.061 2.795 7.670 1.4660 0.2304 2.1824 109DOPC C310 5913 3.850 2.769 7.693 -0.0086 -0.6983 -0.3175 109DOPC H10X 5914 3.838 2.790 7.586 -1.8315 3.2537 0.4771 109DOPC C311 5915 3.723 2.742 7.772 -0.0346 -0.2129 0.2743 109DOPC H11X 5916 3.734 2.775 7.877 2.6569 -1.1143 0.3423 109DOPC H11Y 5917 3.699 2.633 7.765 1.4454 -0.5498 0.1246 109DOPC C312 5918 3.602 2.814 7.698 0.4836 -0.0977 -0.1410 109DOPC H12X 5919 3.635 2.920 7.689 -0.4129 0.0724 -1.7596 109DOPC H12Y 5920 3.519 2.813 7.771 0.0741 2.5940 -0.4469 109DOPC C313 5921 3.567 2.741 7.568 -0.9312 -0.5982 -0.3332 109DOPC H13X 5922 3.628 2.791 7.490 -1.5873 1.7805 0.5744 109DOPC H13Y 5923 3.609 2.638 7.567 -0.2052 -0.3452 0.9296 109DOPC C314 5924 3.422 2.742 7.535 0.0919 0.1293 0.8875 109DOPC H14X 5925 3.352 2.679 7.593 -0.8315 0.5329 0.2455 109DOPC H14Y 5926 3.375 2.842 7.548 -1.0158 -0.5051 1.9466 109DOPC C315 5927 3.413 2.707 7.381 0.4600 -0.8126 -0.4328 109DOPC H15X 5928 3.442 2.605 7.349 0.2032 -0.8110 -0.6761 109DOPC H15Y 5929 3.488 2.770 7.328 1.5996 -0.7938 1.1459 109DOPC C316 5930 3.284 2.742 7.308 -0.2657 -0.3508 -0.0649 109DOPC H16X 5931 3.207 2.668 7.341 -1.2953 0.7938 0.1869 109DOPC H16Y 5932 3.247 2.840 7.346 -0.1523 0.8760 -2.8687 109DOPC C317 5933 3.283 2.739 7.156 0.3229 -0.5830 -0.4042 109DOPC H17X 5934 3.176 2.744 7.126 0.4471 -1.3986 -1.0432 109DOPC H17Y 5935 3.329 2.824 7.101 0.2425 1.1469 2.0426 109DOPC C318 5936 3.334 2.609 7.097 -0.6189 0.0062 0.0699 109DOPC H18X 5937 3.444 2.602 7.112 -0.7760 0.2484 1.3939 109DOPC H18Y 5938 3.294 2.520 7.149 0.7629 -1.0188 -0.5725 109DOPC H18Z 5939 3.316 2.610 6.987 0.7316 0.9642 -0.1751 110DOPC N 5940 7.358 4.635 8.951 -0.2168 -0.0560 -0.3879 110DOPC C12 5941 7.439 4.709 8.845 -0.7454 -0.5450 0.5114 110DOPC H12A 5942 7.473 4.624 8.788 -0.4533 -1.3624 1.8490 110DOPC H12B 5943 7.535 4.743 8.881 -1.6731 2.2733 0.5412 110DOPC C13 5944 7.449 4.556 9.050 0.0685 -0.1365 0.2800 110DOPC H13A 5945 7.483 4.611 9.136 -1.3819 1.2623 0.0093 110DOPC H13B 5946 7.381 4.481 9.088 -0.3691 -1.4221 -2.6890 110DOPC H13C 5947 7.524 4.503 8.993 2.5386 2.8084 0.5013 110DOPC C14 5948 7.272 4.536 8.879 -0.0107 -0.5206 -0.0384 110DOPC H14A 5949 7.329 4.446 8.859 0.2973 -0.4486 0.4985 110DOPC H14B 5950 7.182 4.515 8.935 0.5940 1.1426 1.6374 110DOPC H14C 5951 7.240 4.588 8.789 -2.7408 2.1640 2.2612 110DOPC C15 5952 7.274 4.736 9.023 -0.3780 -0.1295 0.5872 110DOPC H15A 5953 7.341 4.809 9.066 -0.2840 -0.2296 0.6107 110DOPC H15B 5954 7.221 4.679 9.099 -0.0516 -1.3978 -0.1100 110DOPC H15C 5955 7.203 4.782 8.956 -0.3015 -0.8250 0.0121 110DOPC C11 5956 7.375 4.822 8.755 -0.3710 0.9938 -0.4121 110DOPC H11A 5957 7.436 4.830 8.663 0.2632 -4.3394 -0.7406 110DOPC H11B 5958 7.277 4.779 8.723 -1.0825 1.4652 1.0201 110DOPC P 5959 7.433 5.071 8.801 0.1418 -0.3078 0.2024 110DOPC O13 5960 7.570 5.037 8.845 -0.3311 -0.2684 -0.2014 110DOPC O14 5961 7.371 5.183 8.874 -0.6498 -1.0449 -0.0127 110DOPC O12 5962 7.341 4.944 8.823 -0.3264 -0.4122 0.0754 110DOPC O11 5963 7.445 5.106 8.648 0.0816 0.0244 -0.6988 110DOPC C1 5964 7.349 5.077 8.550 0.4406 0.4282 -0.9666 110DOPC HA 5965 7.287 5.160 8.509 -2.2604 -1.0178 -0.0401 110DOPC HB 5966 7.276 5.008 8.596 -0.9872 1.2807 -1.8747 110DOPC C2 5967 7.412 5.007 8.421 -0.2021 -0.4974 -0.1694 110DOPC HS 5968 7.460 4.916 8.461 -0.6580 -1.4556 -1.7253 110DOPC O21 5969 7.499 5.110 8.359 -0.4104 -0.2661 0.2435 110DOPC C21 5970 7.620 5.061 8.320 -0.0063 0.9056 -0.4986 110DOPC O22 5971 7.643 4.940 8.318 0.0207 -0.5263 0.1722 110DOPC C22 5972 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0.1476 2.6082 -0.6730 121DOPC H16S 7541 5.585 1.854 7.290 1.4941 0.7674 1.3718 121DOPC C217 7542 5.692 1.681 7.243 -0.6298 0.0648 -0.3931 121DOPC H17R 7543 5.634 1.641 7.157 -0.8782 1.9264 -1.1576 121DOPC H17S 7544 5.727 1.598 7.308 -0.2516 -0.8329 -1.7048 121DOPC C218 7545 5.824 1.753 7.193 0.6646 0.3542 0.1653 121DOPC H18R 7546 5.891 1.762 7.282 -1.1388 0.5970 1.5666 121DOPC H18S 7547 5.798 1.856 7.160 0.6881 0.3673 0.1872 121DOPC H18T 7548 5.867 1.702 7.104 -1.8158 -0.0431 -0.8738 121DOPC C33 7549 4.907 1.881 8.219 -0.5142 -0.1542 -0.5079 121DOPC H3X 7550 4.817 1.908 8.279 -0.0981 -0.2035 0.1526 121DOPC H3Y 7551 4.896 1.903 8.111 3.3287 3.5026 -0.4090 121DOPC C34 7552 5.022 1.963 8.282 -0.3557 -0.5201 0.1341 121DOPC H4X 7553 5.043 1.918 8.382 0.9966 -0.6577 -0.1945 121DOPC H4Y 7554 4.988 2.068 8.280 -0.6486 -0.5976 -2.7410 121DOPC C35 7555 5.157 1.957 8.196 0.4564 -0.2476 0.3917 121DOPC H5X 7556 5.162 1.859 8.144 -1.3194 -0.8230 1.2303 121DOPC H5Y 7557 5.247 1.977 8.258 0.3783 0.8080 0.1797 121DOPC C36 7558 5.156 2.056 8.079 0.4652 0.0245 0.4133 121DOPC H6X 7559 5.074 2.040 8.006 -0.7003 1.9784 1.1954 121DOPC H6Y 7560 5.145 2.159 8.121 -0.6099 0.1101 -0.0329 121DOPC C37 7561 5.280 2.036 7.997 -0.4805 0.3323 -0.4862 121DOPC H7X 7562 5.372 2.058 8.056 -1.2889 0.3218 0.8278 121DOPC H7Y 7563 5.287 1.926 7.979 1.0128 0.2624 0.3560 121DOPC C38 7564 5.278 2.117 7.872 0.3217 0.3127 -0.3771 121DOPC H8X 7565 5.186 2.083 7.819 0.0855 -2.5439 1.6240 121DOPC H8Y 7566 5.358 2.077 7.806 0.2158 0.6677 -0.7211 121DOPC C39 7567 5.275 2.268 7.901 0.6793 0.0600 -0.2535 121DOPC H9X 7568 5.322 2.292 7.997 -0.8327 -1.5843 0.9803 121DOPC C310 7569 5.232 2.362 7.817 0.3407 -0.1523 -0.2239 121DOPC H10X 7570 5.252 2.468 7.838 0.3642 -0.0415 -0.7789 121DOPC C311 7571 5.165 2.335 7.685 0.5003 -0.0765 0.6336 121DOPC H11X 7572 5.099 2.418 7.652 -0.0185 -1.1263 -1.1259 121DOPC H11Y 7573 5.100 2.245 7.681 3.4400 -2.2981 -0.4710 121DOPC C312 7574 5.276 2.304 7.584 0.1671 -0.9116 0.2720 121DOPC H12X 7575 5.316 2.201 7.598 -0.1556 -0.8343 2.0925 121DOPC H12Y 7576 5.366 2.369 7.585 -0.0346 -0.6078 -0.9335 121DOPC C313 7577 5.213 2.320 7.449 0.3427 0.5241 0.6159 121DOPC H13X 7578 5.149 2.411 7.443 -2.7877 -1.5956 -0.5712 121DOPC H13Y 7579 5.299 2.326 7.378 1.9833 1.4216 2.5893 121DOPC C314 7580 5.132 2.195 7.409 0.1260 -0.2276 0.7404 121DOPC H14X 7581 5.187 2.108 7.450 1.1637 -0.6675 -1.4297 121DOPC H14Y 7582 5.033 2.198 7.459 -0.6167 -1.3505 -0.5952 121DOPC C315 7583 5.117 2.175 7.262 0.0733 0.7360 0.3348 121DOPC H15X 7584 5.050 2.087 7.247 1.2910 0.3325 -3.9620 121DOPC H15Y 7585 5.214 2.141 7.219 0.1775 1.4488 -0.0033 121DOPC C316 7586 5.057 2.294 7.180 -0.0173 0.1285 0.1250 121DOPC H16X 7587 4.971 2.338 7.235 0.7277 0.3647 1.1394 121DOPC H16Y 7588 5.132 2.374 7.169 -0.1560 0.0105 -1.9908 121DOPC C317 7589 5.006 2.246 7.047 0.2885 0.0186 -0.1049 121DOPC H17X 7590 5.082 2.174 7.011 0.0957 -0.1435 -0.1885 121DOPC H17Y 7591 4.909 2.193 7.057 -0.1414 1.1495 2.4014 121DOPC 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-0.6444 0.2349 -0.5499 122DOPC O22 7627 7.822 3.530 8.431 -0.0456 -0.2128 0.2381 122DOPC C22 7628 7.746 3.632 8.221 0.0528 0.7794 -0.6015 122DOPC H2R 7629 7.725 3.724 8.279 -1.0511 -0.3010 0.7841 122DOPC H2S 7630 7.652 3.609 8.166 0.7076 -2.6800 -0.5395 122DOPC C3 7631 7.613 3.193 8.339 0.3871 -0.4417 0.2457 122DOPC HX 7632 7.555 3.215 8.247 -0.6589 -1.6148 0.6008 122DOPC HY 7633 7.551 3.130 8.406 0.5385 0.0749 0.8738 122DOPC O31 7634 7.732 3.123 8.305 0.0960 -0.2317 -0.0477 122DOPC C31 7635 7.746 3.074 8.176 -0.5310 1.1584 -0.8270 122DOPC O32 7636 7.654 3.085 8.094 0.1043 0.2840 -0.4153 122DOPC C32 7637 7.897 3.034 8.156 -0.1603 0.4121 -0.2229 122DOPC H2X 7638 7.947 3.133 8.141 0.2664 0.1430 -0.5994 122DOPC H2Y 7639 7.935 2.991 8.251 -4.3154 -2.8292 0.2272 122DOPC C23 7640 7.878 3.621 8.133 0.8972 -1.0430 0.0402 122DOPC H3R 7641 7.981 3.612 8.173 1.3364 2.7784 0.1363 122DOPC H3S 7642 7.879 3.717 8.077 1.2529 -0.6316 0.7320 122DOPC C24 7643 7.858 3.524 8.019 0.0906 -0.4343 0.1806 122DOPC H4R 7644 7.762 3.558 7.976 0.0184 0.3650 0.9307 122DOPC H4S 7645 7.854 3.418 8.052 0.0523 -0.9509 -1.3971 122DOPC C25 7646 7.973 3.537 7.916 0.0616 0.2744 -0.2010 122DOPC H5R 7647 8.070 3.516 7.965 -0.2988 -0.6728 0.1315 122DOPC H5S 7648 7.966 3.644 7.886 -1.3293 -0.3766 -2.4034 122DOPC C26 7649 7.950 3.450 7.785 -0.0003 0.7880 -0.0156 122DOPC H6R 7650 7.931 3.342 7.807 0.0995 0.5880 -0.8991 122DOPC H6S 7651 8.045 3.470 7.731 -0.4318 0.3421 -0.9602 122DOPC C27 7652 7.853 3.522 7.695 -0.3446 0.5765 -0.2416 122DOPC H7R 7653 7.846 3.631 7.712 -1.1834 0.5700 -0.5216 122DOPC H7S 7654 7.753 3.484 7.724 -0.3524 0.2387 -0.6833 122DOPC C28 7655 7.891 3.497 7.545 -0.0256 0.4941 -0.0447 122DOPC H8R 7656 7.891 3.386 7.532 -2.4656 0.5610 -1.0832 122DOPC H8S 7657 7.994 3.538 7.535 -0.7299 2.2884 -0.1767 122DOPC C29 7658 7.794 3.550 7.439 0.5680 -0.2353 0.0973 122DOPC H9R 7659 7.755 3.651 7.462 1.1405 0.2240 -0.9210 122DOPC C210 7660 7.775 3.497 7.316 -0.5826 0.6771 0.5274 122DOPC H10R 7661 7.695 3.545 7.258 0.8981 1.1258 -1.2418 122DOPC C211 7662 7.835 3.374 7.253 0.4832 -0.1318 0.5863 122DOPC H11R 7663 7.772 3.288 7.284 0.6169 -0.4046 0.1153 122DOPC H11S 7664 7.940 3.359 7.287 0.9719 4.1381 1.5224 122DOPC C212 7665 7.825 3.383 7.097 0.2090 0.5971 0.9070 122DOPC H12R 7666 7.862 3.282 7.069 -0.8465 -0.0740 1.8418 122DOPC H12S 7667 7.901 3.452 7.057 -2.1743 2.9971 0.2472 122DOPC C213 7668 7.695 3.430 7.032 0.0406 -0.4369 0.0723 122DOPC H13R 7669 7.699 3.532 6.989 2.5522 -1.1082 -1.4875 122DOPC H13S 7670 7.619 3.435 7.113 -2.1197 -1.3654 -1.7919 122DOPC C214 7671 7.651 3.330 6.926 0.1110 0.1037 -0.9376 122DOPC H14R 7672 7.659 3.231 6.974 0.9178 1.2926 1.5682 122DOPC H14S 7673 7.725 3.336 6.843 -1.0104 3.2891 -1.8691 122DOPC C215 7674 7.519 3.359 6.853 0.0591 -0.3257 -0.4401 122DOPC H15R 7675 7.531 3.457 6.802 0.6338 0.2178 0.6898 122DOPC H15S 7676 7.425 3.363 6.913 0.0894 -0.7185 -0.3640 122DOPC C216 7677 7.502 3.249 6.745 0.1968 -0.5038 0.6475 122DOPC H16R 7678 7.495 3.151 6.796 -0.2596 0.2443 2.0696 122DOPC H16S 7679 7.594 3.255 6.683 -0.1842 1.6749 0.2090 122DOPC C217 7680 7.380 3.277 6.658 -0.0506 -0.0219 0.6726 122DOPC H17R 7681 7.380 3.382 6.622 -0.7812 -0.8479 -1.9544 122DOPC H17S 7682 7.294 3.267 6.727 0.2568 1.2538 1.2814 122DOPC C218 7683 7.371 3.191 6.537 -0.4208 0.7260 0.2016 122DOPC H18R 7684 7.281 3.197 6.472 1.1528 -0.4851 -2.2500 122DOPC H18S 7685 7.381 3.086 6.575 2.8133 0.3814 -1.2669 122DOPC H18T 7686 7.450 3.208 6.461 0.5156 -2.4359 0.2943 122DOPC C33 7687 7.924 2.939 8.036 0.2055 -0.2059 0.6275 122DOPC H3X 7688 7.856 2.852 8.052 -0.0852 0.1675 1.4265 122DOPC H3Y 7689 8.025 2.893 8.037 0.2189 -0.1699 0.8370 122DOPC C34 7690 7.890 2.983 7.894 0.1826 -0.3547 0.2932 122DOPC H4X 7691 7.959 3.066 7.870 -1.1039 0.2151 -1.7169 122DOPC H4Y 7692 7.788 3.028 7.892 -1.1848 -2.8069 3.7213 122DOPC C35 7693 7.888 2.873 7.781 -0.0806 0.6301 -0.9026 122DOPC H5X 7694 7.833 2.788 7.826 0.0891 1.4193 0.8736 122DOPC H5Y 7695 7.994 2.846 7.759 0.0757 -0.5757 1.0713 122DOPC C36 7696 7.818 2.912 7.654 0.0460 -0.0261 -0.1985 122DOPC H6X 7697 7.714 2.937 7.684 -0.2071 -3.1332 2.0130 122DOPC H6Y 7698 7.856 3.005 7.606 -2.2251 0.2711 -1.5467 122DOPC C37 7699 7.817 2.801 7.552 0.2689 -0.5468 -0.2504 122DOPC H7X 7700 7.921 2.773 7.525 1.1001 2.2608 -0.2633 122DOPC H7Y 7701 7.757 2.716 7.591 -3.4107 1.6636 -0.6089 122DOPC C38 7702 7.753 2.844 7.409 0.2349 0.0546 -0.1744 122DOPC H8X 7703 7.652 2.878 7.439 -0.0457 -2.2349 1.7432 122DOPC H8Y 7704 7.754 2.755 7.343 0.6600 0.1070 -0.2426 122DOPC C39 7705 7.821 2.952 7.329 -0.1249 -0.4640 0.5240 122DOPC H9X 7706 7.858 3.040 7.383 -0.3650 -0.8568 1.3530 122DOPC C310 7707 7.838 2.956 7.194 -0.3335 0.2917 0.1665 122DOPC H10X 7708 7.894 3.044 7.159 -2.1604 0.2846 -3.2487 122DOPC C311 7709 7.802 2.847 7.086 -0.1446 -0.8121 -0.7827 122DOPC H11X 7710 7.751 2.764 7.140 -1.7593 1.1117 0.7893 122DOPC H11Y 7711 7.890 2.800 7.038 0.6285 0.8488 -1.0613 122DOPC C312 7712 7.708 2.902 6.987 0.4376 1.0805 0.4019 122DOPC H12X 7713 7.742 3.003 6.955 0.4688 0.2415 -2.5090 122DOPC H12Y 7714 7.610 2.921 7.035 -1.5843 -2.8082 -1.6743 122DOPC C313 7715 7.676 2.807 6.875 -0.7856 -0.4026 0.8786 122DOPC H13X 7716 7.778 2.775 6.841 -0.5516 -0.0299 1.2272 122DOPC H13Y 7717 7.626 2.713 6.908 -1.0503 -0.3630 0.5921 122DOPC C314 7718 7.598 2.870 6.761 -0.3998 -0.5648 -0.1775 122DOPC H14X 7719 7.488 2.877 6.779 -0.4718 1.2706 -1.0410 122DOPC H14Y 7720 7.635 2.972 6.736 0.4190 -0.8698 -0.2398 122DOPC C315 7721 7.623 2.795 6.627 0.2812 0.9248 -0.2522 122DOPC H15X 7722 7.593 2.689 6.644 -0.5961 0.9826 -1.3618 122DOPC H15Y 7723 7.733 2.784 6.612 0.0988 -1.5500 -0.2912 122DOPC C316 7724 7.548 2.852 6.508 0.7026 0.2545 0.0392 122DOPC H16X 7725 7.540 2.768 6.436 0.7228 0.7832 -0.5850 122DOPC H16Y 7726 7.441 2.872 6.531 -0.4231 -0.7508 -3.6548 122DOPC C317 7727 7.620 2.975 6.444 0.3446 0.2491 -0.1680 122DOPC H17X 7728 7.610 3.065 6.508 -0.0048 1.1646 -1.4546 122DOPC H17Y 7729 7.724 2.941 6.427 0.5312 1.4720 -1.6781 122DOPC C318 7730 7.563 3.010 6.304 0.9677 0.3944 0.3538 122DOPC H18X 7731 7.572 2.926 6.232 0.2111 0.2527 0.4250 122DOPC H18Y 7732 7.456 3.038 6.313 0.5901 -1.5963 3.7979 122DOPC H18Z 7733 7.630 3.088 6.261 2.0157 -1.0492 -0.7348 123DOPC N 7734 8.736 5.436 8.755 -0.3435 0.0602 -0.3278 123DOPC C12 7735 8.806 5.332 8.668 0.1758 0.3470 -0.0198 123DOPC H12A 7736 8.873 5.261 8.714 -0.2370 -1.2106 -1.6895 123DOPC H12B 7737 8.878 5.390 8.611 -0.1292 1.1506 0.3854 123DOPC C13 7738 8.636 5.508 8.678 0.1799 -0.0499 0.7886 123DOPC H13A 7739 8.575 5.563 8.748 -0.9238 -0.7951 0.4430 123DOPC H13B 7740 8.678 5.570 8.600 -1.3785 2.2114 1.6219 123DOPC H13C 7741 8.569 5.441 8.626 1.9839 -1.8704 0.6919 123DOPC C14 7742 8.837 5.540 8.802 0.2624 0.5273 -0.2080 123DOPC H14A 7743 8.934 5.500 8.828 -1.0308 -1.3630 2.1467 123DOPC H14B 7744 8.852 5.610 8.721 -0.8492 1.5164 0.4038 123DOPC H14C 7745 8.799 5.602 8.882 -0.1145 0.9677 -0.7220 123DOPC C15 7746 8.682 5.370 8.871 0.0198 0.1491 0.0792 123DOPC H15A 7747 8.761 5.312 8.916 1.7541 3.0242 1.0236 123DOPC H15B 7748 8.603 5.302 8.842 -0.6969 0.5862 0.9323 123DOPC H15C 7749 8.634 5.441 8.937 1.1489 2.0967 -1.1107 123DOPC C11 7750 8.717 5.255 8.571 -0.1119 0.4132 0.2362 123DOPC H11A 7751 8.664 5.310 8.490 -2.2604 -0.3867 1.0140 123DOPC H11B 7752 8.781 5.188 8.511 -0.3700 0.9796 -0.6885 123DOPC P 7753 8.471 5.182 8.644 -0.1214 0.3298 0.0189 123DOPC O13 7754 8.414 5.216 8.777 -0.3704 -0.0097 -0.0681 123DOPC O14 7755 8.420 5.064 8.567 0.3276 -0.6610 0.3090 123DOPC O12 7756 8.626 5.166 8.648 -0.4363 -0.6544 0.3590 123DOPC O11 7757 8.454 5.312 8.557 -0.4153 0.6013 0.7754 123DOPC C1 7758 8.323 5.373 8.530 -0.7834 0.3145 -0.1266 123DOPC HA 7759 8.302 5.447 8.610 -0.6746 -1.7127 1.8531 123DOPC HB 7760 8.237 5.302 8.536 -0.4502 0.0340 2.0136 123DOPC C2 7761 8.319 5.447 8.400 0.0634 0.4436 0.4074 123DOPC HS 7762 8.219 5.495 8.394 -0.0383 0.0949 -1.4863 123DOPC O21 7763 8.337 5.346 8.303 0.6682 0.2260 0.3105 123DOPC C21 7764 8.255 5.341 8.194 0.2452 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124DOPC H15A 7885 2.058 2.774 9.148 0.2719 0.4118 1.1121 124DOPC H15B 7886 2.015 2.858 9.001 0.3188 0.8249 0.9259 124DOPC H15C 7887 2.087 2.947 9.131 -1.0677 1.9555 -3.0299 124DOPC C11 7888 2.383 2.893 8.827 0.3449 -0.4785 -0.0632 124DOPC H11A 7889 2.357 2.804 8.765 0.8347 -0.6854 0.0207 124DOPC H11B 7890 2.401 2.983 8.766 2.1406 1.0332 2.4902 124DOPC P 7891 2.620 2.780 8.841 0.0701 -0.7812 0.1502 124DOPC O13 7892 2.583 2.637 8.849 -0.4812 0.0229 0.2054 124DOPC O14 7893 2.751 2.818 8.900 -0.3018 0.2090 -0.6677 124DOPC O12 7894 2.502 2.866 8.904 -0.2600 0.1906 -0.0977 124DOPC O11 7895 2.619 2.832 8.697 0.2022 0.6149 0.4974 124DOPC C1 7896 2.678 2.754 8.589 -0.1315 -0.1688 0.2153 124DOPC HA 7897 2.640 2.796 8.494 1.8613 0.5336 -0.3291 124DOPC HB 7898 2.648 2.648 8.603 -0.2966 -0.0281 0.9797 124DOPC C2 7899 2.838 2.751 8.576 0.3108 0.2641 -0.1696 124DOPC HS 7900 2.874 2.699 8.667 0.6355 -0.3352 -0.6382 124DOPC O21 7901 2.886 2.885 8.584 -0.6187 -0.1303 0.2284 124DOPC C21 7902 3.017 2.895 8.610 0.5517 -0.3731 -0.0928 124DOPC O22 7903 3.095 2.805 8.630 -0.2788 -0.5405 0.6923 124DOPC C22 7904 3.054 3.045 8.615 -0.5834 0.1067 0.6878 124DOPC H2R 7905 3.017 3.094 8.708 1.6677 0.9027 1.2547 124DOPC H2S 7906 3.015 3.095 8.524 2.7641 0.5360 -0.6709 124DOPC C3 7907 2.879 2.676 8.436 -0.0789 -0.3121 -0.0238 124DOPC HX 7908 2.839 2.574 8.453 1.5576 -1.0446 -0.4087 124DOPC HY 7909 2.990 2.668 8.436 -0.0646 -0.4081 -1.5778 124DOPC O31 7910 2.822 2.736 8.316 0.0720 0.1778 -0.0837 124DOPC C31 7911 2.910 2.817 8.250 -0.3834 0.1266 0.4428 124DOPC O32 7912 3.016 2.856 8.296 0.2947 0.7431 0.0501 124DOPC C32 7913 2.865 2.868 8.124 -0.4153 0.1379 0.8247 124DOPC H2X 7914 2.862 2.799 8.036 -2.2258 2.3589 -0.9730 124DOPC H2Y 7915 2.760 2.902 8.142 -0.9339 -1.9140 2.1338 124DOPC C23 7916 3.211 3.074 8.606 0.7801 0.2590 -0.0019 124DOPC H3R 7917 3.250 2.996 8.675 0.4493 -0.5015 -0.6544 124DOPC H3S 7918 3.242 3.173 8.646 0.2832 0.6503 -0.5615 124DOPC C24 7919 3.280 3.044 8.475 -0.4148 -0.1761 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7937 3.506 3.051 7.761 2.5440 2.1382 -2.5761 124DOPC C211 7938 3.464 3.258 7.713 0.5003 -0.1590 0.4300 124DOPC H11R 7939 3.565 3.288 7.677 -0.0259 2.3701 0.8741 124DOPC H11S 7940 3.424 3.352 7.756 1.5118 1.2686 -1.6251 124DOPC C212 7941 3.378 3.217 7.598 0.4190 -0.1010 0.4299 124DOPC H12R 7942 3.420 3.121 7.560 -3.7740 -2.4982 1.0946 124DOPC H12S 7943 3.371 3.297 7.521 0.2477 1.2638 1.8242 124DOPC C213 7944 3.226 3.180 7.628 -0.7339 0.1675 0.0945 124DOPC H13R 7945 3.223 3.092 7.696 -0.8194 -1.2078 -1.6041 124DOPC H13S 7946 3.173 3.145 7.536 -0.1506 0.2014 -0.2550 124DOPC C214 7947 3.134 3.290 7.673 -0.0992 0.3061 0.0562 124DOPC H14R 7948 3.180 3.337 7.762 0.8102 0.1563 -0.3257 124DOPC H14S 7949 3.037 3.250 7.708 0.0967 -0.7719 -0.6039 124DOPC C215 7950 3.112 3.407 7.569 0.2850 0.4082 -0.9144 124DOPC H15R 7951 3.204 3.464 7.543 2.4431 -2.0877 0.8303 124DOPC H15S 7952 3.041 3.467 7.631 0.2820 0.3498 -0.8621 124DOPC C216 7953 3.043 3.363 7.438 -0.1188 0.5746 0.1670 124DOPC H16R 7954 3.098 3.283 7.384 -3.9560 -0.6298 -2.3582 124DOPC H16S 7955 3.035 3.446 7.365 -0.5689 0.4541 0.0779 124DOPC C217 7956 2.896 3.307 7.456 -0.3299 -0.2061 -0.3737 124DOPC H17R 7957 2.838 3.393 7.495 -0.1303 0.0022 -0.5361 124DOPC H17S 7958 2.898 3.212 7.514 -1.2302 0.0911 0.1606 124DOPC C218 7959 2.828 3.301 7.320 0.0530 -0.5168 0.1803 124DOPC H18R 7960 2.836 3.402 7.275 -1.0393 0.4253 2.0193 124DOPC H18S 7961 2.721 3.272 7.323 0.0977 -0.7592 -0.3243 124DOPC H18T 7962 2.859 3.224 7.245 -2.9897 -0.6525 -1.0925 124DOPC C33 7963 2.952 2.983 8.075 0.3117 -1.4527 0.3935 124DOPC H3X 7964 3.062 2.968 8.091 1.0462 0.9774 -1.8664 124DOPC H3Y 7965 2.933 3.076 8.133 -2.0261 -1.7698 0.2256 124DOPC C34 7966 2.918 3.010 7.927 0.1100 0.2509 -0.3655 124DOPC H4X 7967 2.959 3.112 7.908 -3.9627 1.7585 -2.1070 124DOPC H4Y 7968 2.808 3.009 7.918 -0.1545 2.3443 1.7292 124DOPC C35 7969 2.976 2.910 7.830 -0.7952 0.0469 -0.1752 124DOPC H5X 7970 2.939 2.808 7.852 1.0733 -0.4172 1.0117 124DOPC H5Y 7971 3.085 2.918 7.849 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0.0314 0.5073 0.1190 125DOPC O22 8041 6.647 1.804 8.240 -0.2486 0.3345 -0.0225 125DOPC C22 8042 6.624 2.041 8.201 -0.4224 -0.0738 0.2690 125DOPC H2R 8043 6.695 2.093 8.269 1.6093 -1.0518 -1.0015 125DOPC H2S 8044 6.533 2.094 8.168 -0.6240 -1.2284 -1.1001 125DOPC C3 8045 6.317 1.750 8.299 -0.5198 0.1620 0.0754 125DOPC HX 8046 6.259 1.841 8.272 0.9176 0.7644 -1.1080 125DOPC HY 8047 6.249 1.680 8.351 -0.9314 0.5310 0.0483 125DOPC O31 8048 6.372 1.682 8.187 0.3703 -0.7478 -0.4374 125DOPC C31 8049 6.345 1.727 8.068 -0.5686 0.4151 0.4024 125DOPC O32 8050 6.273 1.820 8.034 0.0374 0.2875 0.0550 125DOPC C32 8051 6.413 1.639 7.958 -0.1481 -0.0400 0.5526 125DOPC H2X 8052 6.523 1.628 7.969 -0.2723 -0.2434 1.7626 125DOPC H2Y 8053 6.375 1.534 7.962 -1.4901 0.2476 -2.2201 125DOPC C23 8054 6.702 2.017 8.072 -0.6342 -0.0826 0.7946 125DOPC H3R 8055 6.624 1.970 8.008 -0.2674 -0.5894 0.7071 125DOPC H3S 8056 6.790 1.949 8.077 0.2477 1.0124 0.5425 125DOPC C24 8057 6.766 2.141 8.019 -0.7858 -0.9833 0.3779 125DOPC H4R 8058 6.876 2.130 8.023 -0.5468 0.8575 -0.1451 125DOPC H4S 8059 6.754 2.219 8.098 -1.0276 -1.8677 1.2359 125DOPC C25 8060 6.708 2.196 7.886 0.2336 0.0042 0.6625 125DOPC H5R 8061 6.597 2.201 7.885 0.2370 0.2033 -0.7420 125DOPC H5S 8062 6.742 2.109 7.825 -1.7906 -1.2686 1.2633 125DOPC C26 8063 6.790 2.318 7.834 -0.4078 0.2637 0.2416 125DOPC H6R 8064 6.899 2.303 7.852 -0.2950 -3.3267 -2.4610 125DOPC H6S 8065 6.764 2.411 7.889 1.3702 0.8211 0.1918 125DOPC C27 8066 6.764 2.356 7.684 -0.6430 0.1913 -0.1452 125DOPC H7R 8067 6.653 2.355 7.675 -0.6440 1.8978 -0.7578 125DOPC H7S 8068 6.807 2.275 7.621 4.0932 3.2879 -1.3848 125DOPC C28 8069 6.813 2.494 7.648 -0.1805 1.0784 0.2106 125DOPC H8R 8070 6.769 2.581 7.701 2.3475 1.5326 1.7132 125DOPC H8S 8071 6.794 2.510 7.540 2.1783 1.6418 -0.1808 125DOPC C29 8072 6.962 2.480 7.654 0.3721 -0.2265 0.5909 125DOPC H9R 8073 7.012 2.499 7.750 1.2927 0.0563 0.0658 125DOPC C210 8074 7.048 2.444 7.555 -0.1233 -0.1092 -0.3620 125DOPC H10R 8075 7.155 2.440 7.581 -0.5423 0.5805 1.6368 125DOPC C211 8076 7.020 2.402 7.418 0.8593 -0.0237 0.4925 125DOPC H11R 8077 6.936 2.329 7.425 -0.4282 1.4093 0.7079 125DOPC H11S 8078 7.106 2.346 7.378 1.5291 0.6257 1.0010 125DOPC C212 8079 6.992 2.522 7.320 -0.5182 -0.4188 0.8883 125DOPC H12R 8080 7.083 2.587 7.316 -0.5322 -0.4730 -0.8046 125DOPC H12S 8081 6.908 2.578 7.367 -1.2029 -0.8510 0.1880 125DOPC C213 8082 6.949 2.473 7.182 -0.3401 0.1391 -0.2602 125DOPC H13R 8083 6.877 2.390 7.198 1.0621 -0.6262 2.8738 125DOPC H13S 8084 7.042 2.436 7.136 1.9575 1.3265 3.0516 125DOPC C214 8085 6.879 2.577 7.090 0.4061 0.1707 -0.1220 125DOPC H14R 8086 6.950 2.658 7.064 0.7271 -0.3533 -0.9120 125DOPC H14S 8087 6.791 2.630 7.133 1.2973 1.4985 0.1190 125DOPC C215 8088 6.835 2.511 6.961 -0.5687 -0.2683 0.4712 125DOPC H15R 8089 6.931 2.494 6.908 -0.8422 -0.2111 -0.0454 125DOPC H15S 8090 6.791 2.592 6.900 1.3573 1.0634 0.7544 125DOPC C216 8091 6.762 2.376 6.976 -0.4606 0.4003 -0.1986 125DOPC H16R 8092 6.680 2.391 7.049 -0.4028 -0.6483 0.0910 125DOPC H16S 8093 6.828 2.301 7.025 -0.0685 -0.4331 -1.9204 125DOPC C217 8094 6.712 2.306 6.847 0.0078 -0.0685 -0.3706 125DOPC H17R 8095 6.790 2.249 6.793 -0.8254 -2.5016 0.8296 125DOPC H17S 8096 6.676 2.387 6.780 -1.0044 -0.0226 0.2021 125DOPC C218 8097 6.585 2.211 6.869 0.7666 -0.3057 0.3764 125DOPC H18R 8098 6.552 2.146 6.785 0.3892 0.5365 -0.1496 125DOPC H18S 8099 6.491 2.263 6.898 -0.1194 -0.9104 -1.2577 125DOPC H18T 8100 6.607 2.153 6.961 -0.8912 0.3337 1.2185 125DOPC C33 8101 6.369 1.681 7.815 0.0178 -0.1210 -0.4770 125DOPC H3X 8102 6.399 1.783 7.783 1.0307 -0.5909 -1.0758 125DOPC H3Y 8103 6.260 1.665 7.805 -0.0944 -0.1319 0.6343 125DOPC C34 8104 6.414 1.575 7.711 0.1293 -0.1761 0.0939 125DOPC H4X 8105 6.385 1.471 7.738 0.8345 0.0060 1.6630 125DOPC H4Y 8106 6.524 1.569 7.725 0.3685 1.8186 -0.6443 125DOPC C35 8107 6.379 1.609 7.566 -0.0751 0.1033 -0.4370 125DOPC H5X 8108 6.441 1.546 7.498 -1.3602 0.4897 -2.0203 125DOPC H5Y 8109 6.396 1.715 7.537 0.9922 -0.5749 -2.4711 125DOPC C36 8110 6.238 1.574 7.545 0.6348 0.0045 -0.2133 125DOPC H6X 8111 6.221 1.474 7.589 0.3397 -0.4285 -1.2780 125DOPC H6Y 8112 6.181 1.653 7.598 -0.8368 -0.8228 -0.5215 125DOPC C37 8113 6.189 1.583 7.394 -0.4488 0.2489 0.2871 125DOPC H7X 8114 6.091 1.635 7.390 -0.8358 -0.5157 -0.4422 125DOPC H7Y 8115 6.273 1.631 7.340 -0.1252 -1.0444 -0.3902 125DOPC C38 8116 6.164 1.445 7.321 0.0302 -0.4543 0.1030 125DOPC H8X 8117 6.080 1.395 7.374 -0.7575 0.8049 0.0838 125DOPC H8Y 8118 6.250 1.376 7.336 -1.5883 -2.2002 2.1056 125DOPC C39 8119 6.149 1.467 7.166 -0.2886 -0.5148 -0.7116 125DOPC H9X 8120 6.142 1.575 7.145 -2.8332 -0.4919 -0.0995 125DOPC C310 8121 6.108 1.373 7.075 -0.7016 -0.1193 -0.4005 125DOPC H10X 8122 6.089 1.416 6.975 -2.2719 0.3818 0.0858 125DOPC C311 8123 6.089 1.223 7.079 -0.7865 0.7163 0.7762 125DOPC H11X 8124 5.997 1.198 7.023 -0.4327 0.0032 0.4998 125DOPC H11Y 8125 6.080 1.198 7.187 2.2756 2.0421 1.4497 125DOPC C312 8126 6.215 1.145 7.031 -0.1540 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-0.4848 0.1615 125DOPC C318 8144 6.037 0.473 7.083 1.0779 0.4035 0.1997 125DOPC H18X 8145 6.028 0.470 6.972 -0.0501 -1.0010 0.3114 125DOPC H18Y 8146 6.044 0.371 7.124 0.2514 -0.7458 -2.2918 125DOPC H18Z 8147 5.948 0.517 7.132 0.6923 -1.0909 0.8833 126DOPC N 8148 4.320 1.848 9.012 -0.7814 0.0232 0.0761 126DOPC C12 8149 4.307 1.790 8.870 0.1366 0.1711 -0.0237 126DOPC H12A 8150 4.399 1.820 8.822 0.5922 -1.2048 -0.0420 126DOPC H12B 8151 4.226 1.837 8.815 0.1887 -1.2408 -1.3698 126DOPC C13 8152 4.431 1.787 9.091 0.4749 0.8234 0.0751 126DOPC H13A 8153 4.417 1.680 9.087 -0.0392 0.9211 -1.3217 126DOPC H13B 8154 4.526 1.808 9.044 1.0669 -0.8539 0.4430 126DOPC H13C 8155 4.446 1.826 9.190 0.2428 0.6019 0.2008 126DOPC C14 8156 4.195 1.824 9.082 0.0916 0.0895 0.4144 126DOPC H14A 8157 4.195 1.875 9.177 2.4390 0.6453 0.1703 126DOPC H14B 8158 4.117 1.865 9.020 0.4733 0.2435 0.0381 126DOPC H14C 8159 4.172 1.718 9.085 2.5256 -0.5604 -1.1918 126DOPC C15 8160 4.357 1.992 8.995 -0.2696 0.3956 0.1047 126DOPC H15A 8161 4.456 1.995 8.951 -1.0869 0.7322 -1.8066 126DOPC H15B 8162 4.360 2.045 9.088 1.0574 -0.0023 0.3227 126DOPC H15C 8163 4.305 2.049 8.920 -0.4202 -2.3792 -2.1217 126DOPC C11 8164 4.292 1.633 8.851 -0.9575 -0.1337 -1.5344 126DOPC H11A 8165 4.207 1.594 8.910 -1.0191 -0.4661 -1.8344 126DOPC H11B 8166 4.265 1.616 8.744 -1.0856 -0.3501 -1.4685 126DOPC P 8167 4.524 1.550 8.784 -0.0727 -0.3347 0.1035 126DOPC O13 8168 4.588 1.420 8.793 -0.6515 0.5589 -0.1743 126DOPC O14 8169 4.607 1.672 8.802 -0.2202 0.1221 -0.4510 126DOPC O12 8170 4.404 1.561 8.895 0.4293 -0.5151 0.4818 126DOPC O11 8171 4.455 1.561 8.645 -0.0243 0.2270 -0.0078 126DOPC C1 8172 4.409 1.443 8.585 0.0946 0.0040 -0.0082 126DOPC HA 8173 4.300 1.461 8.586 0.2453 1.0271 -0.4931 126DOPC HB 8174 4.443 1.345 8.626 -0.5420 0.0274 0.5912 126DOPC C2 8175 4.466 1.436 8.435 0.3322 -0.6183 -0.4588 126DOPC HS 8176 4.569 1.475 8.448 0.2779 -0.2433 -1.1010 126DOPC O21 8177 4.388 1.524 8.361 -0.6097 -0.1153 -0.0480 126DOPC C21 8178 4.443 1.572 8.251 -0.1799 -0.2916 -0.4330 126DOPC O22 8179 4.559 1.555 8.215 0.4726 0.4119 0.0222 126DOPC C22 8180 4.341 1.646 8.175 0.2884 0.8147 0.6958 126DOPC H2R 8181 4.312 1.739 8.227 1.3767 1.0718 0.8620 126DOPC H2S 8182 4.245 1.590 8.180 -0.2524 1.5633 -0.8114 126DOPC C3 8183 4.475 1.293 8.376 0.3162 -0.0416 0.4420 126DOPC HX 8184 4.530 1.235 8.453 1.0113 -1.4491 -1.0473 126DOPC HY 8185 4.539 1.280 8.286 -0.7763 -2.7929 -0.0386 126DOPC O31 8186 4.344 1.232 8.359 -0.2708 0.0810 -0.2205 126DOPC C31 8187 4.359 1.102 8.323 0.0994 0.7453 -0.1935 126DOPC O32 8188 4.465 1.038 8.328 0.1086 0.2267 0.7073 126DOPC C32 8189 4.218 1.038 8.283 -0.2490 0.1853 0.1272 126DOPC H2X 8190 4.235 0.935 8.246 -0.4880 0.2145 -0.0671 126DOPC H2Y 8191 4.160 1.031 8.378 -1.7858 -1.5582 -0.8804 126DOPC C23 8192 4.379 1.671 8.028 -0.6272 -0.0907 0.1954 126DOPC H3R 8193 4.376 1.576 7.970 -0.3554 0.3609 -0.5650 126DOPC H3S 8194 4.481 1.713 8.034 0.6336 -2.9335 0.1900 126DOPC C24 8195 4.288 1.773 7.954 -0.3883 0.0338 0.0852 126DOPC H4R 8196 4.319 1.772 7.847 0.8503 2.1300 0.3691 126DOPC H4S 8197 4.323 1.876 7.977 0.8418 -0.3017 -0.2170 126DOPC C25 8198 4.141 1.755 7.976 0.1043 0.4544 -0.2626 126DOPC H5R 8199 4.104 1.796 8.072 -3.1699 -0.6529 -0.8948 126DOPC H5S 8200 4.124 1.646 7.992 -4.4720 1.0172 0.1317 126DOPC C26 8201 4.041 1.806 7.871 -0.2542 -0.0329 -0.3940 126DOPC H6R 8202 4.061 1.766 7.770 -2.3542 -0.3597 -0.7168 126DOPC H6S 8203 4.068 1.914 7.863 -0.2162 -0.0577 -0.6128 126DOPC C27 8204 3.901 1.760 7.906 0.2493 -0.2554 -0.2168 126DOPC H7R 8205 3.866 1.833 7.983 -0.8158 0.4265 -1.3132 126DOPC H7S 8206 3.899 1.655 7.943 -2.7897 -0.6509 -1.1876 126DOPC C28 8207 3.804 1.765 7.788 -0.7564 0.1992 0.0446 126DOPC H8R 8208 3.706 1.724 7.818 0.7077 -2.1084 2.0062 126DOPC H8S 8209 3.845 1.695 7.712 -0.0207 0.6468 0.0112 126DOPC C29 8210 3.787 1.898 7.727 -0.3056 0.2568 0.7745 126DOPC H9R 8211 3.731 1.956 7.802 -2.4541 -1.7804 0.8869 126DOPC C210 8212 3.825 1.954 7.615 -0.3258 0.3109 -0.5268 126DOPC H10R 8213 3.812 2.062 7.598 3.8350 0.9292 -0.8612 126DOPC C211 8214 3.890 1.874 7.512 -0.1538 -0.0330 0.5876 126DOPC H11R 8215 3.831 1.889 7.419 0.4270 -0.4330 0.1431 126DOPC H11S 8216 3.884 1.763 7.522 -2.3595 0.1686 2.3295 126DOPC C212 8217 4.037 1.911 7.486 0.1848 -0.6757 -0.1775 126DOPC H12R 8218 4.095 1.834 7.432 0.8192 -0.1130 -0.3103 126DOPC H12S 8219 4.097 1.916 7.580 3.0390 1.2120 -1.9320 126DOPC C213 8220 4.045 2.045 7.408 0.7118 0.2312 0.1398 126DOPC H13R 8221 4.145 2.088 7.431 0.5190 -0.5051 2.6007 126DOPC H13S 8222 3.969 2.116 7.448 -0.1305 -0.8382 0.4694 126DOPC C214 8223 4.037 2.035 7.258 -0.3393 -0.3080 -0.2572 126DOPC H14R 8224 3.941 1.980 7.243 0.8985 -2.0358 -2.5164 126DOPC H14S 8225 4.112 1.964 7.215 0.3876 -0.2431 0.8713 126DOPC C215 8226 4.059 2.173 7.195 0.9546 0.3137 0.0884 126DOPC H15R 8227 4.164 2.196 7.223 2.0560 -3.7803 -0.0131 126DOPC H15S 8228 3.986 2.251 7.225 0.6612 -0.4931 1.5651 126DOPC C216 8229 4.077 2.150 7.039 -0.0749 -0.3274 -0.3245 126DOPC H16R 8230 3.978 2.113 7.004 -0.0678 1.4499 -2.4501 126DOPC H16S 8231 4.154 2.071 7.029 0.2909 0.1061 -1.0427 126DOPC C217 8232 4.116 2.279 6.973 -1.1294 0.1774 0.1558 126DOPC H17R 8233 4.153 2.254 6.871 -1.5286 2.2821 -0.5705 126DOPC H17S 8234 4.197 2.337 7.022 -2.7164 2.0691 0.6506 126DOPC C218 8235 4.000 2.372 6.958 -0.3106 -0.6258 0.2224 126DOPC H18R 8236 3.994 2.444 7.043 -0.4795 -0.1152 -0.2171 126DOPC H18S 8237 3.904 2.317 6.956 0.7366 -2.5407 -1.8499 126DOPC H18T 8238 4.000 2.422 6.859 1.6042 -0.9159 0.0454 126DOPC C33 8239 4.136 1.140 8.192 -0.1872 0.8047 -0.5075 126DOPC H3X 8240 4.123 1.236 8.245 -0.9769 0.7479 -0.5858 126DOPC H3Y 8241 4.043 1.088 8.161 1.4167 -1.0812 -2.5174 126DOPC C34 8242 4.201 1.161 8.055 0.1737 -0.1009 -0.3433 126DOPC H4X 8243 4.198 1.073 7.986 0.9136 -1.6920 1.5494 126DOPC H4Y 8244 4.310 1.173 8.065 -0.1838 0.9628 3.9603 126DOPC C35 8245 4.140 1.280 7.979 0.8720 0.2060 -0.0836 126DOPC H5X 8246 4.162 1.372 8.037 -1.0091 0.4122 0.3799 126DOPC H5Y 8247 4.031 1.262 7.967 1.3602 -2.0825 -1.9243 126DOPC C36 8248 4.190 1.291 7.839 0.2545 0.1906 -0.2685 126DOPC H6X 8249 4.300 1.308 7.835 0.2439 0.1724 -3.3586 126DOPC H6Y 8250 4.171 1.186 7.807 -0.1066 -0.7629 2.7586 126DOPC C37 8251 4.112 1.382 7.740 0.2835 -0.2274 -0.9771 126DOPC H7X 8252 4.002 1.366 7.741 0.0857 0.9765 0.2274 126DOPC H7Y 8253 4.132 1.482 7.784 -0.3489 -1.1722 1.6224 126DOPC C38 8254 4.178 1.381 7.600 0.2793 0.1640 0.4593 126DOPC H8X 8255 4.186 1.274 7.572 0.4200 0.1276 0.6402 126DOPC H8Y 8256 4.282 1.415 7.616 -0.0461 -0.2119 4.1923 126DOPC C39 8257 4.095 1.473 7.503 -0.7741 -0.3539 0.0510 126DOPC H9X 8258 3.987 1.476 7.524 -0.8972 -0.0616 -0.5881 126DOPC C310 8259 4.150 1.562 7.415 -0.1647 -0.0103 -0.1198 126DOPC H10X 8260 4.083 1.635 7.367 1.0431 0.5887 -0.9373 126DOPC C311 8261 4.302 1.581 7.391 0.2185 0.8698 -0.3086 126DOPC H11X 8262 4.308 1.608 7.284 -2.1626 0.6968 -0.5540 126DOPC H11Y 8263 4.362 1.488 7.397 -1.7254 -0.5298 -1.4765 126DOPC C312 8264 4.360 1.698 7.472 0.3824 0.5535 -0.1493 126DOPC H12X 8265 4.457 1.672 7.520 0.0547 0.6207 0.5619 126DOPC H12Y 8266 4.308 1.721 7.568 -0.4563 -1.2676 -0.1359 126DOPC C313 8267 4.378 1.828 7.393 0.3282 -0.0504 0.4813 126DOPC H13X 8268 4.440 1.799 7.306 -0.3707 1.1628 -0.4543 126DOPC H13Y 8269 4.281 1.861 7.352 -1.2788 -2.5370 1.9864 126DOPC C314 8270 4.451 1.930 7.478 -0.4757 0.6195 0.0856 126DOPC H14X 8271 4.415 1.925 7.583 0.0856 0.8792 0.2908 126DOPC H14Y 8272 4.558 1.904 7.483 -0.4424 0.9953 1.9827 126DOPC C315 8273 4.440 2.069 7.422 -0.4594 -0.4461 0.2333 126DOPC H15X 8274 4.443 2.144 7.504 2.2023 0.8440 -0.9202 126DOPC H15Y 8275 4.345 2.083 7.367 -1.6279 -2.6862 1.5142 126DOPC C316 8276 4.566 2.099 7.342 0.0763 -0.1342 0.1636 126DOPC H16X 8277 4.605 2.007 7.294 0.6658 0.1298 0.1294 126DOPC H16Y 8278 4.540 2.169 7.260 -2.3912 1.9910 2.5362 126DOPC C317 8279 4.684 2.153 7.423 0.5196 0.0696 0.1910 126DOPC H17X 8280 4.707 2.082 7.505 -0.7300 1.3802 1.7503 126DOPC H17Y 8281 4.774 2.138 7.360 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-0.6646 0.3643 127DOPC H15A 8299 3.431 7.287 9.266 -0.6806 -0.2461 1.6580 127DOPC H15B 8300 3.520 7.252 9.414 1.3389 -2.0396 0.3166 127DOPC H15C 8301 3.562 7.172 9.270 -1.2632 -0.9586 0.1030 127DOPC C11 8302 3.494 7.440 9.050 -0.3756 0.2554 -0.1803 127DOPC H11A 8303 3.508 7.421 8.941 -1.3526 -2.1314 0.0412 127DOPC H11B 8304 3.416 7.369 9.084 -0.9657 0.8233 -0.3314 127DOPC P 8305 3.506 7.707 9.030 0.2920 0.0747 -0.2450 127DOPC O13 8306 3.651 7.680 9.032 0.3437 0.5390 -0.6935 127DOPC O14 8307 3.453 7.810 9.120 0.0500 -0.3865 0.1841 127DOPC O12 8308 3.440 7.572 9.079 0.6742 0.3029 -0.4300 127DOPC O11 8309 3.459 7.723 8.881 -0.1507 -0.0373 -0.8122 127DOPC C1 8310 3.324 7.710 8.847 -0.3904 0.7319 -0.0686 127DOPC HA 8311 3.277 7.807 8.871 -2.2266 -0.0627 -0.3163 127DOPC HB 8312 3.277 7.636 8.916 -1.7860 1.7536 0.1104 127DOPC C2 8313 3.306 7.689 8.697 -0.1360 0.6033 0.2634 127DOPC HS 8314 3.209 7.646 8.666 -0.3802 1.3204 0.0090 127DOPC O21 8315 3.414 7.622 8.633 0.6405 -0.2588 -0.3306 127DOPC C21 8316 3.420 7.496 8.656 -0.1225 -0.0294 0.5486 127DOPC O22 8317 3.341 7.431 8.721 0.4415 0.1699 0.5671 127DOPC C22 8318 3.547 7.444 8.597 -0.1361 0.2939 -0.0655 127DOPC H2R 8319 3.603 7.382 8.670 -0.0669 1.2588 0.7202 127DOPC H2S 8320 3.613 7.527 8.563 1.8543 -1.6798 -1.3434 127DOPC C3 8321 3.292 7.830 8.623 -0.4918 0.1618 -0.2193 127DOPC HX 8322 3.379 7.896 8.640 -1.0905 1.2265 -1.1767 127DOPC HY 8323 3.213 7.885 8.679 0.3807 0.5131 0.6918 127DOPC O31 8324 3.269 7.818 8.484 0.2777 -0.1608 -0.7450 127DOPC C31 8325 3.382 7.819 8.412 0.5952 0.4160 0.2083 127DOPC O32 8326 3.496 7.846 8.449 -0.1448 -0.2803 -0.2276 127DOPC C32 8327 3.353 7.777 8.264 0.1819 -0.4103 0.6633 127DOPC H2X 8328 3.313 7.674 8.258 1.0827 -0.7015 -0.6235 127DOPC H2Y 8329 3.275 7.845 8.224 1.4040 0.9267 0.4899 127DOPC C23 8330 3.527 7.341 8.482 0.0289 0.1032 -0.2819 127DOPC H3R 8331 3.445 7.270 8.502 1.6947 -1.5308 1.0319 127DOPC H3S 8332 3.623 7.285 8.474 0.4474 0.9081 -1.1165 127DOPC C24 8333 3.494 7.418 8.350 0.1948 -0.3193 -0.1956 127DOPC H4R 8334 3.585 7.478 8.329 0.7267 -1.7208 -2.0653 127DOPC H4S 8335 3.406 7.484 8.363 1.2430 0.8781 1.2734 127DOPC C25 8336 3.480 7.317 8.241 -0.1451 -0.0268 0.8982 127DOPC H5R 8337 3.376 7.278 8.240 -0.1895 0.0869 -0.2073 127DOPC H5S 8338 3.534 7.222 8.256 -0.1521 -0.4352 -1.2673 127DOPC C26 8339 3.511 7.368 8.096 0.0237 -0.0416 -0.0209 127DOPC H6R 8340 3.611 7.416 8.095 -0.3993 0.8619 -0.9767 127DOPC H6S 8341 3.435 7.445 8.074 1.5914 1.7069 0.4259 127DOPC C27 8342 3.499 7.256 7.995 0.4985 -0.2327 0.1937 127DOPC H7R 8343 3.396 7.221 8.017 0.2271 1.1031 1.1718 127DOPC H7S 8344 3.574 7.177 8.019 0.2383 -0.2399 1.0389 127DOPC C28 8345 3.513 7.320 7.847 -0.1734 -0.1733 0.0873 127DOPC H8R 8346 3.616 7.361 7.842 0.0658 -0.9015 -1.4932 127DOPC H8S 8347 3.453 7.413 7.842 0.4571 0.2465 0.2779 127DOPC C29 8348 3.458 7.231 7.742 0.2618 -0.7704 0.3118 127DOPC H9R 8349 3.348 7.229 7.745 0.1879 -0.1027 -1.2019 127DOPC C210 8350 3.517 7.175 7.639 -0.0446 0.1930 -0.2184 127DOPC H10R 8351 3.460 7.129 7.557 2.2851 -2.1001 -0.6674 127DOPC C211 8352 3.666 7.191 7.616 0.0462 0.1065 -0.0952 127DOPC H11R 8353 3.713 7.259 7.690 -1.2733 0.2816 0.6087 127DOPC H11S 8354 3.683 7.252 7.525 -0.3796 0.2203 -0.1023 127DOPC C212 8355 3.753 7.065 7.599 0.0912 0.1782 0.1623 127DOPC H12R 8356 3.731 6.997 7.684 -0.4659 -2.7733 -2.1456 127DOPC H12S 8357 3.862 7.088 7.600 0.3089 -0.7252 2.3008 127DOPC C213 8358 3.725 6.990 7.466 0.0412 -0.2566 0.6106 127DOPC H13R 8359 3.615 6.979 7.456 0.2510 -0.5712 -1.8409 127DOPC H13S 8360 3.770 6.888 7.463 -0.6229 -0.5673 -2.6930 127DOPC C214 8361 3.768 7.059 7.339 0.1184 -0.3966 0.5874 127DOPC H14R 8362 3.869 7.033 7.300 -0.2533 1.1454 -1.5354 127DOPC H14S 8363 3.766 7.168 7.358 -1.8452 -0.5920 1.7023 127DOPC C215 8364 3.677 7.051 7.219 -0.0899 0.3245 -0.6327 127DOPC H15R 8365 3.576 7.071 7.261 -0.2413 1.6378 -1.5559 127DOPC H15S 8366 3.680 6.948 7.177 -0.4736 1.3052 -3.2718 127DOPC C216 8367 3.713 7.152 7.107 0.7591 0.2634 -0.7464 127DOPC H16R 8368 3.714 7.255 7.149 0.2099 0.0003 -0.0517 127DOPC H16S 8369 3.641 7.139 7.023 0.0775 -0.4266 -0.0832 127DOPC C217 8370 3.848 7.112 7.045 0.2035 0.4230 0.4933 127DOPC H17R 8371 3.840 7.015 6.992 0.8115 -0.3857 1.8425 127DOPC H17S 8372 3.928 7.107 7.122 0.9898 0.8534 -0.2753 127DOPC C218 8373 3.901 7.214 6.939 -0.6030 -0.2116 -0.2757 127DOPC H18R 8374 3.927 7.305 6.996 0.5434 -0.1917 -0.8032 127DOPC H18S 8375 3.827 7.233 6.858 -0.9726 -0.9607 -0.1288 127DOPC H18T 8376 3.990 7.166 6.892 -0.5385 -0.2063 -0.1573 127DOPC C33 8377 3.473 7.790 8.172 0.4553 0.0958 -0.1668 127DOPC H3X 8378 3.540 7.706 8.201 -0.7462 -1.0490 -0.5466 127DOPC H3Y 8379 3.538 7.879 8.186 -0.0808 1.5517 -4.9422 127DOPC C34 8380 3.427 7.772 8.027 -0.2090 0.1901 0.4675 127DOPC H4X 8381 3.351 7.852 8.013 0.3386 1.1598 2.6422 127DOPC H4Y 8382 3.358 7.684 8.023 -0.5184 0.3193 2.1814 127DOPC C35 8383 3.541 7.780 7.925 0.0319 0.2867 -0.0763 127DOPC H5X 8384 3.626 7.718 7.959 0.5397 -0.5395 -2.6513 127DOPC H5Y 8385 3.571 7.886 7.936 -4.7453 1.8153 0.8767 127DOPC C36 8386 3.510 7.728 7.790 0.2744 0.6083 -0.0501 127DOPC H6X 8387 3.491 7.619 7.801 0.7192 0.7022 2.1039 127DOPC H6Y 8388 3.417 7.772 7.748 0.9388 1.8582 -0.2681 127DOPC C37 8389 3.612 7.765 7.687 -0.5047 0.3688 -0.3236 127DOPC H7X 8390 3.643 7.870 7.706 -0.5312 0.0334 1.7794 127DOPC H7Y 8391 3.703 7.706 7.712 -0.5409 -0.3298 -1.7590 127DOPC C38 8392 3.566 7.752 7.538 0.2273 -0.3391 -0.3419 127DOPC H8X 8393 3.646 7.803 7.479 0.7540 0.5108 1.0453 127DOPC H8Y 8394 3.468 7.801 7.521 1.2831 1.5895 -1.2857 127DOPC C39 8395 3.545 7.612 7.504 -0.8038 0.1468 0.3205 127DOPC H9X 8396 3.521 7.545 7.588 -1.0738 -0.8715 -0.5435 127DOPC C310 8397 3.565 7.547 7.381 0.7671 -0.2917 0.0405 127DOPC H10X 8398 3.549 7.439 7.369 -0.8756 0.0463 -1.0549 127DOPC C311 8399 3.606 7.578 7.234 0.1368 -0.2005 0.1518 127DOPC H11X 8400 3.548 7.515 7.163 0.7635 0.5833 -1.0901 127DOPC H11Y 8401 3.715 7.560 7.229 0.6989 2.8753 -1.4887 127DOPC C312 8402 3.582 7.722 7.202 0.3345 -0.2575 0.7458 127DOPC H12X 8403 3.612 7.730 7.095 0.5865 -0.2076 0.8195 127DOPC H12Y 8404 3.643 7.790 7.264 2.3179 -0.0978 -1.2707 127DOPC C313 8405 3.435 7.763 7.227 0.0144 -0.0715 -0.3012 127DOPC H13X 8406 3.372 7.690 7.172 -0.6290 0.3376 -0.1153 127DOPC H13Y 8407 3.399 7.770 7.332 -0.6977 -2.0509 -0.3748 127DOPC C314 8408 3.394 7.898 7.170 -0.0905 0.5185 -0.1456 127DOPC H14X 8409 3.452 7.975 7.225 1.4184 -2.1357 2.2394 127DOPC H14Y 8410 3.408 7.903 7.060 1.3958 -1.1724 -0.0747 127DOPC C315 8411 3.247 7.925 7.209 0.4571 0.1811 0.0023 127DOPC H15X 8412 3.241 7.935 7.320 -1.9641 -1.3888 0.0976 127DOPC H15Y 8413 3.180 7.838 7.190 2.3476 -1.4485 0.4604 127DOPC C316 8414 3.195 8.060 7.150 -0.3292 0.2925 0.4095 127DOPC H16X 8415 3.280 8.127 7.128 0.8409 -1.4397 -0.6058 127DOPC H16Y 8416 3.169 8.024 7.048 -0.2855 0.1015 0.4647 127DOPC C317 8417 3.088 8.132 7.230 0.5529 -0.1615 0.3643 127DOPC H17X 8418 3.122 8.151 7.334 -2.3286 -0.3393 1.4397 127DOPC H17Y 8419 3.075 8.226 7.171 3.9903 -0.3725 -0.9455 127DOPC C318 8420 2.952 8.057 7.244 -0.5072 0.1885 -0.0169 127DOPC H18X 8421 2.907 8.044 7.143 -1.7576 0.6630 0.4537 127DOPC H18Y 8422 2.970 7.960 7.295 1.8411 1.3708 1.5357 127DOPC H18Z 8423 2.884 8.113 7.312 0.4900 1.7943 -0.3010 128DOPC N 8424 7.582 4.043 8.576 0.0566 -0.4754 0.0463 128DOPC C12 8425 7.664 4.075 8.703 0.6306 0.2435 -0.2636 128DOPC H12A 8426 7.743 4.146 8.685 1.3523 -1.1013 -2.8365 128DOPC H12B 8427 7.697 3.982 8.746 -1.3769 0.0803 1.0738 128DOPC C13 8428 7.534 4.164 8.512 -0.1961 0.2620 0.3332 128DOPC H13A 8429 7.482 4.228 8.581 -0.5012 2.1892 -1.5696 128DOPC H13B 8430 7.617 4.221 8.473 0.0871 -0.7903 -0.6802 128DOPC H13C 8431 7.474 4.126 8.431 -1.5576 -0.2850 1.5622 128DOPC C14 8432 7.468 3.964 8.620 0.1148 -0.3076 0.3456 128DOPC H14A 8433 7.494 3.871 8.668 1.9947 0.8072 1.6248 128DOPC H14B 8434 7.406 4.018 8.690 -1.4353 0.4543 -1.5461 128DOPC H14C 8435 7.412 3.939 8.531 0.9176 -0.1355 -0.2158 128DOPC C15 8436 7.658 3.961 8.477 0.2936 -0.4515 -0.0775 128DOPC H15A 8437 7.754 4.007 8.463 0.7071 -0.5093 2.1410 128DOPC H15B 8438 7.603 3.935 8.388 0.3550 -1.5023 0.1781 128DOPC H15C 8439 7.681 3.866 8.524 2.6046 0.3270 0.4999 128DOPC C11 8440 7.578 4.149 8.812 -0.4485 -0.5660 0.1302 128DOPC H11A 8441 7.489 4.087 8.835 0.5074 -1.2627 2.1929 128DOPC H11B 8442 7.645 4.151 8.900 0.0493 -1.7069 -0.2107 128DOPC P 8443 7.655 4.397 8.777 0.4085 0.0870 0.3044 128DOPC O13 8444 7.704 4.427 8.907 0.1584 -0.5142 -0.0336 128DOPC O14 8445 7.598 4.509 8.693 0.2841 0.3569 -0.5231 128DOPC O12 8446 7.543 4.285 8.777 -0.0663 0.2893 0.9467 128DOPC O11 8447 7.768 4.341 8.691 0.1570 -0.4733 -0.0820 128DOPC C1 8448 7.873 4.423 8.636 0.0991 0.6357 -0.5432 128DOPC HA 8449 7.945 4.448 8.717 0.2758 -0.4825 -0.3338 128DOPC HB 8450 7.834 4.514 8.587 -1.4706 1.7537 2.5121 128DOPC C2 8451 7.965 4.350 8.535 -0.2560 -0.7584 0.0153 128DOPC HS 8452 8.042 4.421 8.497 0.8447 -0.1608 3.1002 128DOPC O21 8453 7.888 4.300 8.418 0.7338 -0.2082 0.4159 128DOPC C21 8454 7.889 4.379 8.315 -0.2648 0.1438 -0.0790 128DOPC O22 8455 7.960 4.479 8.305 -0.1375 0.0764 0.9844 128DOPC C22 8456 7.781 4.333 8.221 -0.7078 0.5862 0.4210 128DOPC H2R 8457 7.783 4.403 8.135 2.2974 -0.2961 -0.3323 128DOPC H2S 8458 7.683 4.358 8.268 -0.6716 0.0582 0.7925 128DOPC C3 8459 8.033 4.222 8.601 -0.1629 -0.2334 -0.4136 128DOPC HX 8460 7.955 4.167 8.657 -0.0305 -0.0799 -0.0714 128DOPC HY 8461 8.103 4.274 8.670 1.5683 0.3704 -2.5106 128DOPC O31 8462 8.114 4.148 8.507 0.2130 0.2384 -0.2557 128DOPC C31 8463 8.066 4.033 8.460 -0.3105 0.2160 0.2711 128DOPC O32 8464 7.956 3.987 8.488 -0.8394 -0.1994 0.0443 128DOPC C32 8465 8.180 3.983 8.373 -0.3761 0.1831 0.3594 128DOPC H2X 8466 8.217 4.075 8.324 -2.1832 0.0700 -1.3651 128DOPC H2Y 8467 8.267 3.949 8.433 0.3395 0.0876 -0.7045 128DOPC C23 8468 7.804 4.188 8.177 0.2184 -0.0617 0.1444 128DOPC H3R 8469 7.712 4.178 8.114 -0.3197 2.0980 0.5235 128DOPC H3S 8470 7.799 4.112 8.258 0.2121 -2.6108 -2.1132 128DOPC C24 8471 7.928 4.147 8.097 0.2900 -0.5422 0.7232 128DOPC H4R 8472 8.000 4.124 8.178 1.2907 1.3944 0.4473 128DOPC H4S 8473 7.970 4.225 8.029 -0.3473 -0.3858 0.5025 128DOPC C25 8474 7.897 4.019 8.006 -0.5487 -0.4412 0.0571 128DOPC H5R 8475 7.841 3.955 8.076 0.6298 -1.3846 0.1716 128DOPC H5S 8476 7.994 3.976 7.973 -1.9700 -1.1567 -3.6542 128DOPC C26 8477 7.821 4.045 7.875 -0.2710 -0.0229 -0.2871 128DOPC H6R 8478 7.859 4.140 7.832 0.2459 -0.8925 -1.7745 128DOPC H6S 8479 7.717 4.051 7.915 -0.2512 1.4117 -0.3738 128DOPC C27 8480 7.830 3.929 7.772 -0.0440 0.2658 1.0192 128DOPC H7R 8481 7.759 3.940 7.687 -1.1954 -0.4091 1.8670 128DOPC H7S 8482 7.802 3.836 7.826 0.6015 -0.8529 -0.4713 128DOPC C28 8483 7.972 3.903 7.707 0.2600 0.2749 0.6409 128DOPC H8R 8484 7.979 3.803 7.659 -1.4178 -0.0339 0.9717 128DOPC H8S 8485 8.041 3.890 7.792 -1.3262 0.2412 1.9628 128DOPC C29 8486 8.011 4.012 7.612 0.1160 0.1011 0.9585 128DOPC H9R 8487 7.997 4.115 7.648 0.4802 0.6312 -0.3614 128DOPC C210 8488 8.058 3.998 7.488 0.6748 0.3794 0.8975 128DOPC H10R 8489 8.081 4.090 7.432 1.1720 0.6859 1.5910 128DOPC C211 8490 8.066 3.872 7.403 -0.2159 -0.5305 -0.0519 128DOPC H11R 8491 8.071 3.789 7.477 2.0450 0.5001 1.0550 128DOPC H11S 8492 8.164 3.859 7.351 0.0829 -2.3385 0.8856 128DOPC C212 8493 7.954 3.863 7.300 0.0832 0.3796 0.2426 128DOPC H12R 8494 7.850 3.850 7.338 0.1687 0.3003 0.4476 128DOPC H12S 8495 7.973 3.768 7.246 -0.9709 -0.1341 0.7489 128DOPC C213 8496 7.973 3.959 7.184 -0.3628 -0.8467 -0.1055 128DOPC H13R 8497 8.081 3.978 7.165 -0.6468 -1.0571 -2.1299 128DOPC H13S 8498 7.917 4.051 7.211 -1.5109 -1.2723 -0.9705 128DOPC C214 8499 7.920 3.892 7.060 0.1036 -0.3321 -0.2153 128DOPC H14R 8500 7.810 3.873 7.058 0.0216 0.0801 0.2900 128DOPC H14S 8501 7.968 3.793 7.047 -0.8493 -0.6733 -1.2973 128DOPC C215 8502 7.942 3.971 6.936 -0.0894 0.6148 0.3648 128DOPC H15R 8503 8.051 3.992 6.922 -0.0106 0.6547 1.0069 128DOPC H15S 8504 7.897 4.072 6.947 -0.9208 0.2179 0.6536 128DOPC C216 8505 7.877 3.915 6.815 0.0113 0.3927 0.4362 128DOPC H16R 8506 7.772 3.892 6.843 0.5374 -1.1741 1.2609 128DOPC H16S 8507 7.919 3.816 6.789 0.8664 0.5385 1.1974 128DOPC C217 8508 7.889 4.009 6.696 -0.1392 -0.6346 0.5977 128DOPC H17R 8509 7.993 4.006 6.657 0.3632 0.6160 1.7626 128DOPC H17S 8510 7.863 4.111 6.733 -1.6140 -0.0394 -1.8150 128DOPC C218 8511 7.784 3.985 6.592 0.6763 -0.1063 -0.4810 128DOPC H18R 8512 7.781 4.063 6.513 1.1683 -0.2843 -0.6839 128DOPC H18S 8513 7.682 3.986 6.636 1.1301 -3.0598 0.9122 128DOPC H18T 8514 7.789 3.889 6.535 1.3281 0.5849 -1.6381 128DOPC C33 8515 8.140 3.869 8.274 -0.3767 -0.3393 -0.2090 128DOPC H3X 8516 8.040 3.880 8.225 -1.4767 -0.1719 1.9491 128DOPC H3Y 8517 8.130 3.774 8.330 0.7895 0.4909 1.4626 128DOPC C34 8518 8.247 3.868 8.167 -0.6902 0.3652 1.0682 128DOPC H4X 8519 8.344 3.849 8.217 -0.0739 0.8964 0.1110 128DOPC H4Y 8520 8.250 3.966 8.114 -0.3407 -0.5409 -0.6592 128DOPC C35 8521 8.237 3.756 8.059 0.3246 -0.2650 -0.0103 128DOPC H5X 8522 8.142 3.755 8.002 0.4410 -0.4804 -0.2012 128DOPC H5Y 8523 8.229 3.660 8.115 2.6353 -1.3303 -1.3625 128DOPC C36 8524 8.347 3.766 7.959 -0.0899 -0.4876 0.6147 128DOPC H6X 8525 8.331 3.846 7.883 -1.1052 -1.0923 0.1697 128DOPC H6Y 8526 8.441 3.794 8.011 -0.7134 0.0338 1.5020 128DOPC C37 8527 8.381 3.650 7.867 -0.5409 -0.6591 -0.6934 128DOPC H7X 8528 8.390 3.557 7.927 -0.5994 -1.1673 -1.4541 128DOPC H7Y 8529 8.295 3.637 7.798 0.5232 -0.0702 -2.1732 128DOPC C38 8530 8.517 3.679 7.799 0.3101 -0.4879 -0.1079 128DOPC H8X 8531 8.594 3.682 7.879 -1.1407 -2.6636 1.4935 128DOPC H8Y 8532 8.520 3.783 7.761 1.5996 -0.7669 -0.8345 128DOPC C39 8533 8.556 3.565 7.708 0.3469 -0.0727 0.0819 128DOPC H9X 8534 8.613 3.483 7.755 -1.2391 -1.5929 -0.5600 128DOPC C310 8535 8.530 3.567 7.573 -0.4215 1.1485 -0.2774 128DOPC H10X 8536 8.534 3.468 7.526 -0.7410 0.9677 0.0686 128DOPC C311 8537 8.466 3.686 7.507 -0.8930 0.6621 -0.6077 128DOPC H11X 8538 8.536 3.769 7.483 1.5380 -0.7621 1.1068 128DOPC H11Y 8539 8.383 3.728 7.568 0.3037 0.1915 1.4519 128DOPC C312 8540 8.411 3.653 7.371 -0.3564 -0.3194 0.2582 128DOPC H12X 8541 8.491 3.617 7.303 1.5452 0.1164 2.1296 128DOPC H12Y 8542 8.380 3.750 7.326 -1.0324 -1.1617 -1.1126 128DOPC C313 8543 8.304 3.547 7.367 0.4149 -0.2712 0.5549 128DOPC H13X 8544 8.345 3.444 7.375 2.9172 0.7987 3.7751 128DOPC H13Y 8545 8.238 3.550 7.457 -0.0934 -0.4464 0.1981 128DOPC C314 8546 8.203 3.544 7.244 -0.0752 1.2011 -0.0735 128DOPC H14X 8547 8.144 3.450 7.248 0.7519 0.6759 -0.2508 128DOPC H14Y 8548 8.122 3.619 7.260 -2.7312 -1.3556 -0.5972 128DOPC C315 8549 8.280 3.555 7.109 0.2995 -0.0258 -0.4016 128DOPC H15X 8550 8.369 3.489 7.109 0.7440 0.5550 -1.7071 128DOPC H15Y 8551 8.314 3.660 7.099 -0.4115 0.0408 -2.6200 128DOPC C316 8552 8.185 3.523 6.995 -0.1818 -0.9124 0.5883 128DOPC H16X 8553 8.148 3.419 7.007 1.8821 -1.7931 -0.1770 128DOPC H16Y 8554 8.102 3.595 6.980 -0.5852 -1.8014 -1.8360 128DOPC C317 8555 8.244 3.537 6.855 -0.0624 -0.4831 0.1513 128DOPC H17X 8556 8.269 3.644 6.840 2.1678 -1.0420 -0.4356 128DOPC H17Y 8557 8.330 3.469 6.841 -1.1146 -1.7724 -0.2599 128DOPC C318 8558 8.143 3.499 6.744 -0.1941 0.2493 -0.2802 128DOPC H18X 8559 8.189 3.540 6.651 0.3759 -0.3625 -0.2719 128DOPC H18Y 8560 8.145 3.388 6.737 -0.7104 0.2697 -0.8041 128DOPC H18Z 8561 8.043 3.539 6.771 -0.3383 0.4801 -1.1323 129DOPC N 8562 7.422 2.554 8.689 -0.5264 -0.1080 0.3125 129DOPC C12 8563 7.507 2.537 8.564 0.0627 -0.4445 0.0856 129DOPC H12A 8564 7.612 2.527 8.588 0.7621 2.9561 -0.9773 129DOPC H12B 8565 7.499 2.628 8.505 -0.7116 -0.3513 0.3215 129DOPC C13 8566 7.477 2.665 8.770 0.8615 -0.5932 -0.0208 129DOPC H13A 8567 7.420 2.677 8.861 1.5932 2.8505 0.1142 129DOPC H13B 8568 7.580 2.657 8.799 0.7940 -1.3649 0.0320 129DOPC H13C 8569 7.464 2.758 8.718 -1.2404 -0.5418 0.5059 129DOPC C14 8570 7.425 2.427 8.775 0.1763 0.1205 -0.0205 129DOPC H14A 8571 7.375 2.431 8.870 -1.1534 -0.1184 -0.6857 129DOPC H14B 8572 7.386 2.346 8.716 1.0529 0.0745 -0.5657 129DOPC H14C 8573 7.527 2.396 8.793 -0.1624 0.2833 2.4472 129DOPC C15 8574 7.283 2.595 8.649 0.6883 -0.4562 0.3532 129DOPC H15A 8575 7.211 2.603 8.729 1.7155 0.2174 1.2378 129DOPC H15B 8576 7.246 2.537 8.566 1.0095 0.6932 -0.6295 129DOPC H15C 8577 7.291 2.694 8.606 0.5143 -1.1329 -1.2894 129DOPC C11 8578 7.475 2.413 8.474 -0.0144 -0.2281 -0.0785 129DOPC H11A 8579 7.366 2.412 8.449 0.2993 -0.2965 -1.5261 129DOPC H11B 8580 7.530 2.424 8.378 1.8043 -0.6846 0.8700 129DOPC P 8581 7.644 2.224 8.528 0.2039 0.3845 -0.0754 129DOPC O13 8582 7.624 2.072 8.542 -0.6070 -0.3223 -0.1632 129DOPC O14 8583 7.739 2.287 8.618 0.0211 -0.3622 -0.6598 129DOPC O12 8584 7.499 2.288 8.538 -0.0040 -0.0620 -0.0244 129DOPC O11 8585 7.686 2.255 8.380 0.5637 0.0621 0.1389 129DOPC C1 8586 7.796 2.340 8.340 0.4347 -0.0235 -0.6484 129DOPC HA 8587 7.840 2.388 8.430 0.3793 -2.6569 0.8923 129DOPC HB 8588 7.766 2.425 8.276 -1.3911 1.1999 1.6976 129DOPC C2 8589 7.910 2.262 8.268 -0.2458 0.5078 -0.4825 129DOPC HS 8590 7.993 2.336 8.279 -0.5159 0.5960 1.4047 129DOPC O21 8591 7.883 2.237 8.130 1.0585 0.8261 0.3270 129DOPC C21 8592 7.864 2.330 8.055 -0.3573 -0.1346 0.0198 129DOPC O22 8593 7.883 2.452 8.078 -0.4430 0.0914 0.3069 129DOPC C22 8594 7.814 2.285 7.916 0.0084 0.4453 0.4674 129DOPC H2R 8595 7.743 2.204 7.941 0.7738 -0.1379 0.7867 129DOPC H2S 8596 7.904 2.251 7.861 -1.5041 -0.8005 -1.3634 129DOPC C3 8597 7.949 2.130 8.349 0.3828 -0.6895 0.0296 129DOPC HX 8598 7.860 2.064 8.342 -0.5068 0.5706 -1.1295 129DOPC HY 8599 7.957 2.149 8.458 -2.2633 1.7889 -0.0776 129DOPC O31 8600 8.060 2.058 8.283 0.6245 0.0306 -0.1696 129DOPC C31 8601 8.171 2.114 8.324 -0.6555 0.1197 0.3192 129DOPC O32 8602 8.185 2.204 8.410 -0.4257 0.9755 -0.1590 129DOPC C32 8603 8.286 2.045 8.250 -0.4936 -0.6935 0.7636 129DOPC H2X 8604 8.357 2.015 8.330 1.8156 1.6845 -0.2518 129DOPC H2Y 8605 8.247 1.962 8.188 -0.7228 0.1375 -0.2436 129DOPC C23 8606 7.741 2.402 7.842 -0.1606 -0.2105 -0.3243 129DOPC H3R 8607 7.734 2.363 7.739 1.4924 -2.7576 0.4430 129DOPC H3S 8608 7.802 2.494 7.833 0.3733 -0.5427 -0.1436 129DOPC C24 8609 7.609 2.438 7.912 0.0430 0.1229 0.3220 129DOPC H4R 8610 7.634 2.483 8.011 0.6402 1.8774 -0.5863 129DOPC H4S 8611 7.547 2.345 7.915 1.1375 -0.9446 -3.6944 129DOPC C25 8612 7.521 2.533 7.821 0.5215 -0.2291 -0.3164 129DOPC H5R 8613 7.503 2.481 7.725 0.5711 -2.2093 0.7080 129DOPC H5S 8614 7.577 2.620 7.779 -2.2559 0.9969 -1.7002 129DOPC C26 8615 7.398 2.593 7.896 0.0393 -0.1096 0.1008 129DOPC H6R 8616 7.423 2.685 7.953 -2.5795 0.6067 0.1959 129DOPC H6S 8617 7.349 2.525 7.969 -2.1454 0.3349 -0.8869 129DOPC C27 8618 7.295 2.641 7.791 1.1782 -0.4908 0.0219 129DOPC H7R 8619 7.196 2.645 7.842 0.5873 2.3589 -1.1302 129DOPC H7S 8620 7.281 2.559 7.718 -1.6458 -0.8073 0.8095 129DOPC C28 8621 7.340 2.768 7.706 -0.1957 0.6878 -1.2466 129DOPC H8R 8622 7.445 2.747 7.674 0.2590 3.7470 -2.1596 129DOPC H8S 8623 7.358 2.846 7.784 -1.1143 -0.2919 -0.0285 129DOPC C29 8624 7.245 2.807 7.595 -0.2872 0.0106 0.9090 129DOPC H9R 8625 7.149 2.849 7.628 -1.3838 0.3785 -2.3282 129DOPC C210 8626 7.256 2.786 7.460 -1.1542 0.2694 -0.2459 129DOPC H10R 8627 7.177 2.825 7.394 -0.2996 3.2718 0.3726 129DOPC C211 8628 7.381 2.718 7.403 0.1458 0.0843 -0.1636 129DOPC H11R 8629 7.461 2.746 7.474 -1.4033 2.5523 0.7436 129DOPC H11S 8630 7.398 2.769 7.306 -1.9814 -0.6532 -1.0031 129DOPC C212 8631 7.373 2.562 7.383 -0.1081 -0.0859 0.1727 129DOPC H12R 8632 7.291 2.528 7.316 -2.5030 0.5639 2.5869 129DOPC H12S 8633 7.349 2.506 7.476 -0.2513 1.1519 0.8944 129DOPC C213 8634 7.493 2.512 7.312 -0.5727 -0.3418 -0.2217 129DOPC H13R 8635 7.525 2.408 7.334 1.6131 -0.1821 -2.1758 129DOPC H13S 8636 7.575 2.582 7.340 0.2134 -1.5445 0.5849 129DOPC C214 8637 7.473 2.534 7.161 0.3282 -0.2270 0.9868 129DOPC H14R 8638 7.570 2.557 7.111 0.1280 -1.0812 0.1665 129DOPC H14S 8639 7.409 2.621 7.135 0.1983 -1.2416 -2.6366 129DOPC C215 8640 7.404 2.418 7.088 0.1978 0.0607 0.8017 129DOPC H15R 8641 7.368 2.339 7.159 -0.2372 0.0647 0.5864 129DOPC H15S 8642 7.479 2.363 7.027 -0.7076 0.0892 -0.3557 129DOPC C216 8643 7.298 2.453 6.991 0.2898 -0.7471 -0.1132 129DOPC H16R 8644 7.339 2.523 6.915 -0.9022 -1.9398 -1.9345 129DOPC H16S 8645 7.227 2.507 7.057 1.0182 1.7556 -1.2471 129DOPC C217 8646 7.219 2.336 6.926 0.5004 0.2644 0.7854 129DOPC H17R 8647 7.149 2.381 6.853 0.3360 -0.5389 0.4364 129DOPC H17S 8648 7.163 2.282 7.005 -2.1567 0.4626 -0.8439 129DOPC C218 8649 7.302 2.232 6.852 -0.0503 -0.1705 0.2092 129DOPC H18R 8650 7.401 2.212 6.897 0.0022 2.5746 1.5568 129DOPC H18S 8651 7.328 2.268 6.750 -0.7982 2.2933 0.8011 129DOPC H18T 8652 7.245 2.138 6.835 3.3372 -2.2698 -0.5446 129DOPC C33 8653 8.360 2.133 8.146 -0.1556 0.3615 -0.6987 129DOPC H3X 8654 8.447 2.067 8.129 0.5461 0.5417 1.8683 129DOPC H3Y 8655 8.407 2.224 8.188 1.0344 -0.0630 -1.0638 129DOPC C34 8656 8.269 2.156 8.024 -0.2598 0.2659 -0.6464 129DOPC H4X 8657 8.202 2.244 8.032 1.7416 1.7314 1.1087 129DOPC H4Y 8658 8.209 2.066 7.997 0.1351 -0.2330 0.1129 129DOPC C35 8659 8.350 2.170 7.898 0.7176 -0.0913 0.8355 129DOPC H5X 8660 8.414 2.080 7.881 0.9127 0.4323 -1.5239 129DOPC H5Y 8661 8.410 2.264 7.892 0.4681 0.0384 0.3095 129DOPC C36 8662 8.253 2.184 7.774 0.5344 0.0637 0.5088 129DOPC H6X 8663 8.316 2.170 7.684 -0.6409 -1.0077 -0.1841 129DOPC H6Y 8664 8.183 2.097 7.766 0.0869 0.5381 -1.1048 129DOPC C37 8665 8.182 2.320 7.756 0.3516 -0.3605 -0.7016 129DOPC H7X 8666 8.111 2.338 7.839 -0.6909 1.0289 -1.8488 129DOPC H7Y 8667 8.251 2.408 7.747 0.2408 -0.3763 -1.9159 129DOPC C38 8668 8.097 2.329 7.629 0.1809 -0.3328 -0.1072 129DOPC H8X 8669 8.035 2.237 7.624 0.9009 -0.8449 0.1674 129DOPC H8Y 8670 8.166 2.324 7.543 -0.2516 0.9977 -0.5520 129DOPC C39 8671 8.020 2.453 7.594 -0.2129 -0.3446 0.2248 129DOPC H9X 8672 8.015 2.533 7.669 0.4169 -0.8028 0.7710 129DOPC C310 8673 7.955 2.481 7.479 0.8111 -0.0798 0.4624 129DOPC H10X 8674 7.893 2.571 7.470 -1.0787 -1.2483 1.1590 129DOPC C311 8675 7.939 2.383 7.363 -1.1640 -0.0485 -0.1914 129DOPC H11X 8676 7.836 2.380 7.323 -0.9809 -1.1294 -0.6142 129DOPC H11Y 8677 7.963 2.280 7.400 -0.1685 0.8198 1.7684 129DOPC C312 8678 8.027 2.428 7.244 0.2394 0.2229 0.2256 129DOPC H12X 8679 8.134 2.400 7.260 -0.1581 -1.4116 0.1308 129DOPC H12Y 8680 8.018 2.535 7.216 -2.9260 -0.2919 -1.1471 129DOPC C313 8681 7.978 2.358 7.117 -0.1903 0.2184 -0.6424 129DOPC H13X 8682 7.978 2.250 7.141 1.4822 0.5335 0.9686 129DOPC H13Y 8683 7.875 2.387 7.087 -0.8131 -2.3047 -1.1828 129DOPC C314 8684 8.073 2.387 7.000 0.3234 0.3500 0.4879 129DOPC H14X 8685 8.081 2.496 6.982 1.0884 0.3508 0.7986 129DOPC H14Y 8686 8.174 2.357 7.034 -0.5411 -1.5034 1.6253 129DOPC C315 8687 8.046 2.306 6.876 -0.4493 -0.1205 -0.0433 129DOPC H15X 8688 8.087 2.205 6.895 1.8763 0.2587 -2.4594 129DOPC H15Y 8689 8.102 2.342 6.788 2.3341 0.4497 1.8452 129DOPC C316 8690 7.905 2.275 6.837 0.3553 -0.4553 0.4393 129DOPC H16X 8691 7.907 2.199 6.756 -0.8242 -1.3440 1.1979 129DOPC H16Y 8692 7.849 2.228 6.921 -0.7870 0.5570 0.2815 129DOPC C317 8693 7.826 2.401 6.800 -0.1135 0.2437 0.0604 129DOPC H17X 8694 7.719 2.370 6.797 -0.1495 -0.4100 3.4690 129DOPC H17Y 8695 7.839 2.485 6.872 1.9291 -0.6357 0.7811 129DOPC C318 8696 7.850 2.437 6.654 0.3418 0.5806 -0.2798 129DOPC H18X 8697 7.959 2.432 6.632 0.3182 -1.1545 -0.0835 129DOPC H18Y 8698 7.797 2.369 6.584 -0.4086 -0.1176 0.9551 129DOPC H18Z 8699 7.814 2.541 6.639 0.2641 0.9454 2.1665 130DOPC N 8700 7.423 6.660 8.692 -0.6940 -0.2540 0.3215 130DOPC C12 8701 7.480 6.786 8.763 0.9763 -0.0285 0.2577 130DOPC H12A 8702 7.477 6.869 8.694 -3.5910 -0.3935 -0.3040 130DOPC H12B 8703 7.586 6.780 8.780 1.1340 1.8715 0.1373 130DOPC C13 8704 7.290 6.705 8.635 -0.0320 0.8171 -0.9604 130DOPC H13A 8705 7.234 6.733 8.723 -0.7415 0.5461 -1.3238 130DOPC H13B 8706 7.295 6.791 8.570 1.1470 1.0845 -0.5401 130DOPC H13C 8707 7.242 6.622 8.587 -0.8552 1.3769 -1.1267 130DOPC C14 8708 7.400 6.558 8.793 -0.0453 -0.2136 -0.3435 130DOPC H14A 8709 7.338 6.602 8.869 0.9391 0.6322 -0.0108 130DOPC H14B 8710 7.357 6.470 8.748 -1.6327 -0.0642 0.8099 130DOPC H14C 8711 7.488 6.529 8.848 -0.2978 1.3341 0.9421 130DOPC C15 8712 7.514 6.609 8.579 0.2824 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C21 8730 7.092 6.941 8.419 0.5275 0.8816 0.0829 130DOPC O22 8731 7.041 7.047 8.438 0.1161 -0.1640 -0.3339 130DOPC C22 8732 7.020 6.802 8.414 -1.2946 -0.2469 -0.1236 130DOPC H2R 8733 6.967 6.795 8.512 -2.8671 0.6556 -0.8644 130DOPC H2S 8734 7.086 6.714 8.399 -1.3971 -0.2445 -0.6039 130DOPC C3 8735 7.454 6.968 8.386 0.3341 0.2073 0.3596 130DOPC HX 8736 7.475 6.887 8.459 -2.4047 -0.7441 0.1941 130DOPC HY 8737 7.527 7.051 8.400 0.4322 0.1871 -0.0218 130DOPC O31 8738 7.458 6.930 8.242 0.2220 0.1132 -0.0520 130DOPC C31 8739 7.472 6.801 8.226 0.2510 -0.3533 0.1497 130DOPC O32 8740 7.490 6.717 8.311 -0.2903 0.2753 -0.5206 130DOPC C32 8741 7.462 6.761 8.081 0.3567 -0.1903 0.0600 130DOPC H2X 8742 7.479 6.652 8.077 -0.7316 -0.4654 1.7006 130DOPC H2Y 8743 7.354 6.767 8.056 0.2519 -1.7309 0.0478 130DOPC C23 8744 6.930 6.804 8.296 -0.1204 -0.4714 1.0197 130DOPC H3R 8745 6.856 6.886 8.300 0.8678 0.4039 2.8878 130DOPC H3S 8746 6.880 6.706 8.285 0.6633 -0.9655 1.7383 130DOPC C24 8747 7.010 6.810 8.165 -0.1877 -0.3328 0.2240 130DOPC H4R 8748 7.113 6.768 8.169 0.3032 0.6493 -1.1815 130DOPC H4S 8749 7.034 6.917 8.148 0.0697 -0.1616 1.5284 130DOPC C25 8750 6.940 6.745 8.045 0.0973 -0.6841 0.2223 130DOPC H5R 8751 6.847 6.699 8.084 -0.9543 1.8243 0.8658 130DOPC H5S 8752 7.012 6.662 8.029 1.3259 0.2145 0.9287 130DOPC C26 8753 6.910 6.828 7.917 0.2447 -0.4906 -0.4057 130DOPC H6R 8754 6.823 6.896 7.933 -0.1738 -1.4023 1.5962 130DOPC H6S 8755 6.887 6.738 7.856 -0.3740 -0.7456 0.1867 130DOPC C27 8756 7.031 6.902 7.855 -0.5298 -0.4625 0.3428 130DOPC H7R 8757 7.126 6.851 7.881 -1.0240 -1.8893 -0.5173 130DOPC H7S 8758 7.032 7.003 7.902 0.5824 -0.6961 0.8557 130DOPC C28 8759 7.016 6.904 7.696 0.5457 -0.4451 0.2695 130DOPC H8R 8760 6.931 6.971 7.672 0.1501 -0.7755 0.7162 130DOPC H8S 8761 6.991 6.799 7.671 -0.9634 0.4791 -2.4036 130DOPC C29 8762 7.132 6.944 7.607 -0.0991 0.1387 -0.1946 130DOPC H9R 8763 7.147 7.053 7.599 -1.1969 0.3903 0.9088 130DOPC C210 8764 7.207 6.860 7.527 -0.3179 0.2625 0.6372 130DOPC H10R 8765 7.291 6.904 7.471 1.3232 -1.2759 1.7620 130DOPC C211 8766 7.197 6.711 7.526 0.1553 0.6222 -0.1004 130DOPC H11R 8767 7.136 6.673 7.611 2.4816 0.3819 1.5583 130DOPC H11S 8768 7.295 6.664 7.547 -0.3104 -0.1771 0.3597 130DOPC C212 8769 7.150 6.648 7.390 0.1021 0.6310 0.4029 130DOPC H12R 8770 7.053 6.698 7.365 0.0489 0.9250 1.1785 130DOPC H12S 8771 7.124 6.541 7.405 -0.9594 0.9700 1.1341 130DOPC C213 8772 7.243 6.670 7.270 0.8826 -0.0344 -0.1198 130DOPC H13R 8773 7.338 6.613 7.282 0.8563 0.1616 1.1533 130DOPC H13S 8774 7.275 6.776 7.263 -3.0266 1.2136 -2.7908 130DOPC C214 8775 7.184 6.634 7.130 -0.0619 -0.7638 -0.5638 130DOPC H14R 8776 7.265 6.671 7.065 -1.4439 0.9609 -1.3795 130DOPC H14S 8777 7.097 6.703 7.124 0.9787 0.7038 0.6788 130DOPC C215 8778 7.154 6.483 7.116 -0.0314 0.4025 0.0698 130DOPC H15R 8779 7.066 6.464 7.181 0.0513 1.4753 0.5229 130DOPC H15S 8780 7.242 6.422 7.145 0.7340 2.1054 1.5212 130DOPC C216 8781 7.135 6.442 6.971 -0.3536 0.0696 -0.1242 130DOPC H16R 8782 7.036 6.478 6.937 -0.6762 -0.2074 0.4927 130DOPC H16S 8783 7.129 6.331 6.967 -1.0081 -0.1309 3.4160 130DOPC C217 8784 7.240 6.476 6.869 0.1136 0.2010 -0.7417 130DOPC H17R 8785 7.339 6.453 6.912 0.2392 1.0613 -0.5553 130DOPC H17S 8786 7.241 6.586 6.858 3.9833 0.2756 -0.9159 130DOPC C218 8787 7.203 6.417 6.737 -0.8315 -0.6570 -0.4353 130DOPC H18R 8788 7.178 6.311 6.755 0.6826 -0.9862 -0.1313 130DOPC H18S 8789 7.292 6.426 6.671 0.0343 -1.8036 0.5331 130DOPC H18T 8790 7.120 6.480 6.698 0.3012 1.4188 0.3517 130DOPC C33 8791 7.548 6.842 7.980 0.5316 0.1762 0.1016 130DOPC H3X 8792 7.578 6.770 7.901 -0.3159 0.6934 -0.7070 130DOPC H3Y 8793 7.637 6.891 8.025 0.4011 1.7837 -1.2949 130DOPC C34 8794 7.462 6.944 7.906 -0.0858 0.3889 -0.1130 130DOPC H4X 8795 7.422 7.004 7.991 -2.5162 -0.3575 -0.6530 130DOPC H4Y 8796 7.376 6.898 7.853 1.6626 -0.3145 -2.5177 130DOPC C35 8797 7.540 7.024 7.799 0.4307 -0.2264 0.4593 130DOPC H5X 8798 7.639 7.052 7.841 -0.6786 1.2319 2.2286 130DOPC H5Y 8799 7.491 7.123 7.785 0.9437 -0.1720 -1.2462 130DOPC C36 8800 7.560 6.951 7.664 -0.9369 0.0428 -0.3339 130DOPC H6X 8801 7.630 6.865 7.673 1.3853 1.9673 1.5591 130DOPC H6Y 8802 7.464 6.907 7.630 -1.2051 -1.3692 2.0020 130DOPC C37 8803 7.609 7.057 7.557 0.4152 0.0868 -0.5155 130DOPC H7X 8804 7.536 7.139 7.542 -0.2815 -0.3041 0.6311 130DOPC H7Y 8805 7.700 7.104 7.600 -0.4923 1.0708 0.3706 130DOPC C38 8806 7.670 6.992 7.429 -0.6457 0.2034 0.2226 130DOPC H8X 8807 7.731 6.907 7.467 1.2897 1.3653 -0.1328 130DOPC H8Y 8808 7.746 7.055 7.379 1.9305 -2.1983 0.8206 130DOPC C39 8809 7.571 6.939 7.327 0.3987 -0.9935 -1.0184 130DOPC H9X 8810 7.489 7.010 7.308 1.8728 1.1883 0.3692 130DOPC C310 8811 7.561 6.828 7.254 -0.0206 0.0591 -0.2482 130DOPC H10X 8812 7.465 6.815 7.202 -1.3878 -0.4346 2.2320 130DOPC C311 8813 7.655 6.716 7.253 0.4859 -0.4368 -0.0194 130DOPC H11X 8814 7.598 6.621 7.245 -2.6608 1.3598 -0.5940 130DOPC H11Y 8815 7.696 6.713 7.357 2.6479 -0.8130 -0.8412 130DOPC C312 8816 7.760 6.729 7.140 -0.3987 -0.3766 -0.6479 130DOPC H12X 8817 7.719 6.727 7.037 1.8753 0.8220 -1.6401 130DOPC H12Y 8818 7.821 6.636 7.139 0.0146 -0.1685 1.2867 130DOPC C313 8819 7.844 6.851 7.172 0.5907 -0.4835 0.0298 130DOPC H13X 8820 7.778 6.940 7.164 0.5237 -0.6154 -1.0980 130DOPC H13Y 8821 7.884 6.851 7.276 1.8714 -0.0917 -0.4402 130DOPC C314 8822 7.949 6.882 7.066 -0.6674 0.0760 0.3947 130DOPC H14X 8823 8.000 6.789 7.033 -1.8491 -0.4288 -0.0663 130DOPC H14Y 8824 7.911 6.910 6.966 1.0059 0.5130 -0.1536 130DOPC C315 8825 8.049 6.984 7.120 -0.4535 0.3675 -0.2141 130DOPC H15X 8826 8.082 6.939 7.216 -0.8933 -0.6061 -0.5077 130DOPC H15Y 8827 7.994 7.079 7.135 1.5075 1.4276 0.6929 130DOPC C316 8828 8.170 7.004 7.037 -1.0342 -0.5456 0.0307 130DOPC H16X 8829 8.226 6.908 7.030 -2.6594 -1.9954 3.8570 130DOPC H16Y 8830 8.143 7.047 6.938 1.5722 0.0897 -0.4838 130DOPC C317 8831 8.271 7.101 7.103 0.4410 -0.1929 -0.9623 130DOPC H17X 8832 8.216 7.190 7.142 -1.4223 -0.9531 -1.7209 130DOPC H17Y 8833 8.319 7.059 7.194 1.4881 -0.0635 -1.4437 130DOPC C318 8834 8.371 7.147 7.013 0.0480 0.3688 0.9187 130DOPC H18X 8835 8.457 7.193 7.066 1.2377 0.9135 -1.3617 130DOPC H18Y 8836 8.400 7.063 6.946 -3.6503 -0.9620 0.7256 130DOPC H18Z 8837 8.324 7.213 6.938 -1.2794 -3.3346 -1.8463 131DOPC N 8838 6.038 7.183 8.589 -0.5275 0.0098 0.0161 131DOPC C12 8839 5.998 7.265 8.467 -0.0772 0.1237 0.2004 131DOPC H12A 8840 5.950 7.355 8.502 -1.2006 -0.1817 -0.5409 131DOPC H12B 8841 5.931 7.213 8.401 0.4810 2.1213 -2.0448 131DOPC C13 8842 6.154 7.239 8.667 0.3796 -0.5071 0.0681 131DOPC H13A 8843 6.146 7.346 8.675 1.4846 -0.1002 -2.8868 131DOPC H13B 8844 6.163 7.182 8.758 0.6546 0.7812 0.8662 131DOPC H13C 8845 6.251 7.231 8.620 1.4781 -1.5015 2.3728 131DOPC C14 8846 6.073 7.046 8.545 0.0705 0.0988 -0.1481 131DOPC H14A 8847 6.110 7.000 8.636 -0.1894 2.6958 1.3515 131DOPC H14B 8848 5.987 7.003 8.496 -0.6184 0.9458 0.3078 131DOPC H14C 8849 6.153 7.050 8.473 -0.4598 -0.8877 -0.8111 131DOPC C15 8850 5.921 7.172 8.687 -0.2134 -0.0509 0.3999 131DOPC H15A 8851 5.884 7.266 8.726 0.3304 0.0641 0.6456 131DOPC H15B 8852 5.929 7.107 8.773 0.1061 -2.6441 -1.4761 131DOPC H15C 8853 5.842 7.128 8.629 -0.1893 0.1699 0.1990 131DOPC C11 8854 6.120 7.315 8.389 -0.6618 -0.4800 0.2869 131DOPC H11A 8855 6.193 7.233 8.369 0.0079 0.4835 -1.4755 131DOPC H11B 8856 6.078 7.343 8.290 0.8854 0.1258 -0.2348 131DOPC P 8857 6.141 7.578 8.434 -0.4170 -0.0917 -0.5539 131DOPC O13 8858 6.247 7.653 8.505 -0.4952 -0.1559 0.2098 131DOPC O14 8859 5.998 7.606 8.470 0.2486 0.0863 0.0501 131DOPC O12 8860 6.181 7.422 8.458 -0.3828 -0.0938 0.6999 131DOPC O11 8861 6.154 7.598 8.273 0.4012 -0.1646 -0.1109 131DOPC C1 8862 6.267 7.552 8.192 0.4639 -0.4224 -0.2251 131DOPC HA 8863 6.230 7.524 8.091 -0.7710 -1.4702 0.4905 131DOPC HB 8864 6.323 7.476 8.251 2.7121 2.3581 1.4935 131DOPC C2 8865 6.344 7.677 8.161 -0.1148 -0.7707 -0.0087 131DOPC HS 8866 6.381 7.736 8.247 0.4771 0.0333 -0.8009 131DOPC O21 8867 6.256 7.759 8.079 0.2392 0.0272 0.8254 131DOPC C21 8868 6.195 7.859 8.139 -0.7678 -0.1655 0.2743 131DOPC O22 8869 6.223 7.904 8.248 -0.1556 -0.3108 0.0972 131DOPC C22 8870 6.079 7.914 8.059 -0.0409 -0.2049 0.2581 131DOPC H2R 8871 6.113 8.008 8.010 0.7255 -0.5605 0.0909 131DOPC H2S 8872 5.994 7.937 8.126 -0.3055 0.9670 -0.4495 131DOPC C3 8873 6.479 7.651 8.087 -0.2431 0.2606 0.7234 131DOPC HX 8874 6.535 7.576 8.147 -0.5382 -2.2982 -1.9323 131DOPC HY 8875 6.536 7.745 8.071 0.0724 0.6615 3.7365 131DOPC O31 8876 6.447 7.587 7.961 0.4285 -0.0510 -0.5917 131DOPC C31 8877 6.440 7.667 7.860 0.2123 -0.3789 0.7828 131DOPC O32 8878 6.475 7.787 7.858 -0.0722 -0.0272 0.1065 131DOPC C32 8879 6.381 7.593 7.745 0.4096 -0.0937 -1.1482 131DOPC H2X 8880 6.422 7.489 7.751 2.1011 0.6356 1.2466 131DOPC H2Y 8881 6.271 7.583 7.744 0.4788 -1.4148 0.2551 131DOPC C23 8882 6.026 7.819 7.946 -0.1190 0.0020 -0.2299 131DOPC H3R 8883 5.918 7.847 7.936 0.0911 0.4112 -1.5761 131DOPC H3S 8884 6.041 7.713 7.974 -1.6414 -0.3625 -0.6890 131DOPC C24 8885 6.075 7.855 7.808 0.1923 0.0783 0.5751 131DOPC H4R 8886 6.028 7.781 7.740 0.5860 0.6042 -0.2768 131DOPC H4S 8887 6.186 7.846 7.802 0.2484 1.1354 -0.2274 131DOPC C25 8888 6.025 7.986 7.763 0.6735 0.2197 0.6676 131DOPC H5R 8889 6.086 8.064 7.813 1.2733 -1.5158 2.7915 131DOPC H5S 8890 5.916 8.000 7.777 0.5056 0.2100 -0.4943 131DOPC C26 8891 6.061 7.998 7.615 0.4880 0.4875 -0.3686 131DOPC H6R 8892 6.035 7.906 7.558 -1.5497 1.2663 -0.7744 131DOPC H6S 8893 6.171 8.010 7.613 0.6579 0.5029 3.1620 131DOPC C27 8894 5.979 8.118 7.551 0.0800 -0.0818 0.5851 131DOPC H7R 8895 6.042 8.209 7.562 1.0730 -0.0512 -3.7696 131DOPC H7S 8896 5.893 8.148 7.614 2.4960 1.8661 3.2179 131DOPC C28 8897 5.949 8.083 7.408 0.8455 -0.4437 -0.2062 131DOPC H8R 8898 5.868 8.144 7.363 0.5598 -0.7350 -0.0924 131DOPC H8S 8899 5.889 7.990 7.414 -3.1158 1.9542 1.8289 131DOPC C29 8900 6.068 8.075 7.315 -0.1488 -0.5898 -0.4901 131DOPC H9R 8901 6.152 8.142 7.338 -0.4390 -0.5894 0.5900 131DOPC C210 8902 6.080 7.994 7.206 0.0075 0.0678 0.4955 131DOPC H10R 8903 6.176 7.986 7.152 -1.1794 -2.9717 -1.4432 131DOPC C211 8904 5.981 7.900 7.142 0.2462 -0.0950 -0.5233 131DOPC H11R 8905 5.881 7.928 7.181 -0.4709 -3.3936 0.2748 131DOPC H11S 8906 5.989 7.801 7.191 -0.3041 0.0319 -0.1803 131DOPC C212 8907 5.979 7.885 6.986 -0.6456 0.0821 0.1297 131DOPC H12R 8908 6.084 7.875 6.951 -0.7518 -0.6126 -0.0106 131DOPC H12S 8909 5.937 7.979 6.945 -0.2675 0.2790 0.1868 131DOPC C213 8910 5.904 7.766 6.930 0.5097 0.5940 -0.0003 131DOPC H13R 8911 5.927 7.675 6.991 -1.5854 0.1677 0.2442 131DOPC H13S 8912 5.926 7.737 6.825 0.7407 -0.3098 0.2828 131DOPC C214 8913 5.751 7.779 6.942 0.3098 -0.3857 -0.4693 131DOPC H14R 8914 5.712 7.858 6.874 1.2647 -0.3818 -1.0430 131DOPC H14S 8915 5.739 7.813 7.047 1.8660 -0.8831 -0.1074 131DOPC C215 8916 5.677 7.650 6.913 0.6516 0.1441 -0.0363 131DOPC H15R 8917 5.718 7.571 6.980 0.5056 0.1270 0.0341 131DOPC H15S 8918 5.695 7.629 6.806 -0.5130 1.4790 -0.5287 131DOPC C216 8919 5.522 7.661 6.923 -0.0574 -0.1447 -0.1547 131DOPC H16R 8920 5.475 7.574 6.873 -0.4688 0.7333 -1.3460 131DOPC H16S 8921 5.478 7.748 6.870 -1.4624 -0.1160 1.0002 131DOPC C217 8922 5.481 7.649 7.072 0.8690 0.6429 0.1964 131DOPC H17R 8923 5.527 7.726 7.138 4.3568 -1.1764 0.1474 131DOPC H17S 8924 5.503 7.552 7.121 -2.9559 -1.6308 -2.0919 131DOPC C218 8925 5.329 7.674 7.094 0.3503 0.3041 0.6682 131DOPC H18R 8926 5.297 7.684 7.200 -2.7376 -0.0116 -0.1200 131DOPC H18S 8927 5.270 7.598 7.039 1.7675 0.4167 -1.1129 131DOPC H18T 8928 5.295 7.772 7.052 -4.3061 -0.7447 1.4641 131DOPC C33 8929 6.434 7.637 7.607 0.3079 -0.6079 -0.9083 131DOPC H3X 8930 6.544 7.647 7.609 0.1530 1.3201 -0.5634 131DOPC H3Y 8931 6.394 7.738 7.586 -0.7530 -0.5979 0.9527 131DOPC C34 8932 6.409 7.526 7.494 0.0470 -0.6449 -1.0715 131DOPC H4X 8933 6.308 7.482 7.504 -0.4206 0.2864 -1.5845 131DOPC H4Y 8934 6.476 7.440 7.514 0.4955 0.0982 0.8886 131DOPC C35 8935 6.426 7.587 7.360 0.1373 -0.1502 0.0166 131DOPC H5X 8936 6.476 7.515 7.292 -0.2398 0.2269 -0.6726 131DOPC H5Y 8937 6.495 7.674 7.369 1.2254 -1.0491 0.6141 131DOPC C36 8938 6.300 7.624 7.300 0.4766 -0.0185 -0.2194 131DOPC H6X 8939 6.222 7.545 7.302 -1.8404 2.1389 -0.2856 131DOPC H6Y 8940 6.265 7.710 7.361 -0.2287 -0.9644 0.7356 131DOPC C37 8941 6.314 7.674 7.158 0.1872 -0.2377 -0.4254 131DOPC H7X 8942 6.224 7.726 7.119 -0.0164 -0.4937 -0.3054 131DOPC H7Y 8943 6.389 7.755 7.169 0.8072 -0.8694 0.0751 131DOPC C38 8944 6.357 7.570 7.051 0.4623 0.6327 -0.1390 131DOPC H8X 8945 6.448 7.516 7.087 -0.5422 0.3601 2.1727 131DOPC H8Y 8946 6.386 7.623 6.958 3.6674 0.3278 0.5698 131DOPC C39 8947 6.243 7.467 7.028 -0.1632 -0.2016 0.5458 131DOPC H9X 8948 6.224 7.404 7.116 -0.8008 0.3105 0.7806 131DOPC C310 8949 6.163 7.454 6.921 0.2632 0.2547 -0.0248 131DOPC H10X 8950 6.082 7.380 6.932 -0.0350 0.6699 0.5872 131DOPC C311 8951 6.169 7.541 6.795 0.2790 0.0203 -0.9570 131DOPC H11X 8952 6.212 7.638 6.826 2.2505 -1.3795 1.0179 131DOPC H11Y 8953 6.067 7.560 6.753 -1.1996 0.0042 2.3019 131DOPC C312 8954 6.262 7.486 6.686 -0.5474 -0.2893 -0.0611 131DOPC H12X 8955 6.229 7.387 6.650 -0.2201 -0.2789 -0.3924 131DOPC H12Y 8956 6.354 7.473 6.747 -1.9015 0.6971 2.3201 131DOPC C313 8957 6.292 7.594 6.575 0.4450 0.6223 0.6122 131DOPC H13X 8958 6.365 7.667 6.616 0.7593 1.1181 -0.7561 131DOPC H13Y 8959 6.351 7.544 6.495 2.0252 1.4050 1.2270 131DOPC C314 8960 6.172 7.663 6.508 0.3342 -0.2203 -0.4999 131DOPC H14X 8961 6.109 7.580 6.467 -2.5710 1.9885 -0.8938 131DOPC H14Y 8962 6.105 7.712 6.582 0.0483 1.6254 -1.8923 131DOPC C315 8963 6.209 7.759 6.394 -0.0646 -0.1757 0.4837 131DOPC H15X 8964 6.278 7.725 6.314 -3.1898 -0.3541 -2.3621 131DOPC H15Y 8965 6.260 7.844 6.443 1.2400 -0.0185 -1.0857 131DOPC C316 8966 6.082 7.803 6.311 0.0180 0.3425 -0.0488 131DOPC H16X 8967 6.029 7.722 6.256 -0.0287 2.1582 -2.8709 131DOPC H16Y 8968 6.004 7.825 6.387 -0.2657 -1.9194 0.4039 131DOPC C317 8969 6.114 7.910 6.210 0.4047 0.0288 0.9726 131DOPC H17X 8970 6.140 8.005 6.260 0.7181 0.6142 -0.2890 131DOPC H17Y 8971 6.198 7.878 6.145 0.5126 0.9116 0.6666 131DOPC C318 8972 5.994 7.933 6.125 0.2711 0.0917 0.5247 131DOPC H18X 8973 6.010 8.005 6.043 -1.7305 -0.8568 -0.7795 131DOPC H18Y 8974 5.965 7.833 6.085 0.8939 -0.7929 2.1424 131DOPC H18Z 8975 5.906 7.967 6.185 0.4798 0.2519 0.7403 132DOPC N 8976 1.319 5.035 8.426 0.0690 -0.0415 0.0947 132DOPC C12 8977 1.402 5.118 8.525 0.3971 -0.6367 -0.5091 132DOPC H12A 8978 1.378 5.223 8.530 -2.3705 -1.2484 2.5141 132DOPC H12B 8979 1.505 5.111 8.494 0.0791 0.3182 -1.8655 132DOPC C13 8980 1.326 5.095 8.287 -0.6491 -0.6032 0.3915 132DOPC H13A 8981 1.260 5.181 8.285 1.6677 1.3491 2.1496 132DOPC H13B 8982 1.426 5.121 8.255 -0.7648 -1.4100 -0.6484 132DOPC H13C 8983 1.289 5.023 8.216 0.8094 0.2684 -1.3246 132DOPC C14 8984 1.178 5.028 8.469 -0.6955 -0.2669 -0.6511 132DOPC H14A 8985 1.161 4.983 8.566 1.3925 -0.1259 -0.1788 132DOPC H14B 8986 1.132 5.125 8.478 -1.6891 -0.8349 0.8483 132DOPC H14C 8987 1.116 4.972 8.401 0.7712 -0.7669 -1.6267 132DOPC C15 8988 1.373 4.896 8.398 -0.6239 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C21 9006 1.832 4.950 8.221 -0.4207 0.0033 -0.3481 132DOPC O22 9007 1.715 4.939 8.199 0.3950 -0.7515 0.3635 132DOPC C22 9008 1.944 4.888 8.134 -0.4413 -0.7523 0.0388 132DOPC H2R 9009 1.946 4.779 8.155 0.5086 -0.6471 0.5214 132DOPC H2S 9010 2.043 4.934 8.153 -0.1794 -0.8867 -0.9390 132DOPC C3 9011 1.837 5.197 8.477 -0.4793 0.3141 0.7516 132DOPC HX 9012 1.912 5.177 8.556 0.9356 -1.9650 -1.0338 132DOPC HY 9013 1.746 5.248 8.516 -1.6913 -0.3682 -1.0526 132DOPC O31 9014 1.912 5.280 8.381 0.6904 0.3474 -0.6423 132DOPC C31 9015 1.839 5.359 8.306 0.1477 0.1907 -0.1638 132DOPC O32 9016 1.717 5.381 8.327 -0.5531 -0.2129 -0.3816 132DOPC C32 9017 1.928 5.417 8.199 0.2010 0.0460 0.2127 132DOPC H2X 9018 1.969 5.508 8.248 -0.1142 -0.5654 1.6520 132DOPC H2Y 9019 2.013 5.352 8.167 0.6819 1.4880 -1.6696 132DOPC C23 9020 1.905 4.905 7.985 -0.6099 0.1188 -0.2376 132DOPC H3R 9021 1.812 4.844 7.976 -1.3874 0.3878 3.9429 132DOPC H3S 9022 1.990 4.861 7.929 0.3301 -1.2842 2.1592 132DOPC C24 9023 1.875 5.045 7.945 0.3576 -0.5115 0.1195 132DOPC H4R 9024 1.964 5.111 7.947 -0.2653 0.6195 -3.3177 132DOPC H4S 9025 1.794 5.095 8.002 0.4082 -1.3532 0.9518 132DOPC C25 9026 1.827 5.064 7.801 -0.1127 -0.1053 0.9508 132DOPC H5R 9027 1.741 4.999 7.776 0.7784 -1.1888 0.6516 132DOPC H5S 9028 1.910 5.040 7.731 -0.5829 0.2836 0.2419 132DOPC C26 9029 1.790 5.203 7.767 0.0930 -0.2186 -0.3196 132DOPC H6R 9030 1.871 5.269 7.804 0.8327 -0.6391 -1.1631 132DOPC H6S 9031 1.706 5.238 7.831 1.0259 -0.1594 0.8999 132DOPC C27 9032 1.767 5.232 7.616 -0.0080 -0.5488 0.0277 132DOPC H7R 9033 1.867 5.240 7.568 -0.4848 -0.0183 -0.9115 132DOPC H7S 9034 1.725 5.334 7.605 1.0583 -0.2497 -1.4856 132DOPC C28 9035 1.670 5.130 7.545 0.8422 -0.2699 -0.5707 132DOPC H8R 9036 1.703 5.025 7.556 1.9922 0.2412 1.3617 132DOPC H8S 9037 1.681 5.144 7.435 0.5500 0.5791 -0.5046 132DOPC C29 9038 1.529 5.141 7.593 -0.1045 0.1047 -0.4331 132DOPC H9R 9039 1.527 5.121 7.701 1.2851 -0.1104 -0.4289 132DOPC C210 9040 1.424 5.180 7.523 0.3332 -0.4522 -0.3092 132DOPC H10R 9041 1.325 5.174 7.571 0.6213 -2.1410 0.1141 132DOPC C211 9042 1.423 5.231 7.378 -0.0559 -0.1911 -0.5587 132DOPC H11R 9043 1.522 5.265 7.341 0.3722 0.3272 0.9790 132DOPC H11S 9044 1.352 5.316 7.372 -0.9929 -0.9147 -0.0178 132DOPC C212 9045 1.402 5.119 7.280 0.3581 -0.2773 0.0577 132DOPC H12R 9046 1.320 5.049 7.304 0.0541 -0.3023 -1.0333 132DOPC H12S 9047 1.485 5.046 7.273 -2.1029 -3.3297 0.7938 132DOPC C213 9048 1.384 5.169 7.141 -0.3096 0.0709 -0.1491 132DOPC H13R 9049 1.474 5.227 7.115 0.0852 0.2613 1.5029 132DOPC H13S 9050 1.292 5.228 7.120 0.2034 0.7598 -0.4559 132DOPC C214 9051 1.378 5.053 7.044 -0.2374 -0.3603 0.1972 132DOPC H14R 9052 1.278 5.005 7.045 -1.2420 1.6145 -0.5031 132DOPC H14S 9053 1.457 4.976 7.058 0.0920 -0.4224 -1.7736 132DOPC C215 9054 1.398 5.097 6.894 0.1928 -0.2673 -0.2122 132DOPC H15R 9055 1.416 5.007 6.830 -0.0966 1.5725 -3.0427 132DOPC H15S 9056 1.487 5.163 6.887 -1.6736 2.8572 2.7134 132DOPC C216 9057 1.278 5.174 6.838 -0.0271 0.0958 -0.3820 132DOPC H16R 9058 1.283 5.265 6.902 1.3623 -0.6065 0.5737 132DOPC H16S 9059 1.187 5.114 6.857 0.1149 0.6041 2.3677 132DOPC C217 9060 1.296 5.229 6.700 0.5155 -0.9867 -0.1434 132DOPC H17R 9061 1.321 5.144 6.632 1.5529 -1.8699 1.2921 132DOPC H17S 9062 1.378 5.304 6.697 -0.9804 0.7697 0.6862 132DOPC C218 9063 1.173 5.301 6.644 0.0662 0.4134 0.2251 132DOPC H18R 9064 1.149 5.404 6.678 -1.2819 0.5936 -1.1508 132DOPC H18S 9065 1.084 5.244 6.678 -2.3758 4.0089 0.3915 132DOPC H18T 9066 1.183 5.301 6.533 1.1958 -0.7802 0.3006 132DOPC C33 9067 1.846 5.448 8.073 0.2218 0.2163 0.3442 132DOPC H3X 9068 1.762 5.515 8.102 -0.9231 -1.3970 0.9201 132DOPC H3Y 9069 1.816 5.361 8.010 4.1627 1.5529 -3.9673 132DOPC C34 9070 1.932 5.524 7.968 -0.5895 -0.4178 -0.4921 132DOPC H4X 9071 1.999 5.453 7.915 -0.4359 -1.5795 1.1767 132DOPC H4Y 9072 2.000 5.599 8.016 -0.3648 1.5326 -3.5690 132DOPC C35 9073 1.845 5.605 7.872 0.5964 -0.3647 0.4211 132DOPC H5X 9074 1.786 5.678 7.932 -1.8845 -0.9833 -1.1139 132DOPC H5Y 9075 1.766 5.533 7.842 -0.2142 0.8519 -0.4637 132DOPC C36 9076 1.903 5.655 7.749 0.0641 -0.3030 0.7257 132DOPC H6X 9077 1.821 5.697 7.687 -0.6820 -3.7568 -0.8094 132DOPC H6Y 9078 1.982 5.730 7.772 1.4907 -1.4787 -0.1781 132DOPC C37 9079 1.953 5.534 7.669 -0.0290 -0.1233 0.6337 132DOPC H7X 9080 2.019 5.467 7.727 -0.4651 0.1803 1.4986 132DOPC H7Y 9081 1.860 5.477 7.647 0.3461 -1.1275 1.6137 132DOPC C38 9082 2.017 5.559 7.528 0.1424 0.4420 -0.8942 132DOPC H8X 9083 1.950 5.620 7.464 -0.7667 -0.0659 -0.4377 132DOPC H8Y 9084 2.022 5.459 7.480 0.9498 0.7060 -1.3785 132DOPC C39 9085 2.153 5.621 7.559 0.5829 -0.0659 -0.1743 132DOPC H9X 9086 2.212 5.582 7.643 2.4771 2.1417 -0.3770 132DOPC C310 9087 2.205 5.724 7.490 -0.1375 -0.2380 -0.7796 132DOPC H10X 9088 2.300 5.763 7.530 -2.1372 0.0802 4.5125 132DOPC C311 9089 2.142 5.798 7.373 0.8396 0.8694 0.9570 132DOPC H11X 9090 2.188 5.896 7.350 0.7055 0.8685 0.6799 132DOPC H11Y 9091 2.036 5.827 7.387 0.1927 -0.8499 0.0389 132DOPC C312 9092 2.161 5.723 7.243 -0.4718 0.5442 0.1999 132DOPC H12X 9093 2.102 5.776 7.165 -0.7774 -0.7254 -0.4754 132DOPC H12Y 9094 2.120 5.620 7.239 0.6056 0.1145 -0.4122 132DOPC C313 9095 2.307 5.706 7.194 0.5689 0.4892 0.5649 132DOPC H13X 9096 2.344 5.617 7.249 -1.8014 0.0297 1.5711 132DOPC H13Y 9097 2.310 5.674 7.088 0.4799 4.5921 -0.8588 132DOPC C314 9098 2.396 5.828 7.208 -0.5387 -0.0054 0.7531 132DOPC H14X 9099 2.349 5.914 7.156 1.7025 0.6953 -0.2193 132DOPC H14Y 9100 2.397 5.858 7.315 -0.1778 0.4031 0.6348 132DOPC C315 9101 2.550 5.811 7.173 0.3975 -0.1386 0.0641 132DOPC H15X 9102 2.596 5.910 7.153 -0.0290 -0.2702 -1.7670 132DOPC H15Y 9103 2.568 5.759 7.076 -1.1604 -0.9608 0.1746 132DOPC C316 9104 2.632 5.723 7.273 0.0919 -0.0235 -0.7271 132DOPC H16X 9105 2.606 5.772 7.369 -0.5753 1.6072 -1.6855 132DOPC H16Y 9106 2.599 5.617 7.273 -0.2859 0.0693 -2.4163 132DOPC C317 9107 2.778 5.735 7.241 -0.0540 -0.6256 -0.6849 132DOPC H17X 9108 2.801 5.722 7.133 1.1590 1.1218 -0.6828 132DOPC H17Y 9109 2.807 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133DOPC C21 9144 3.971 2.505 8.538 -0.2519 1.3973 1.6654 133DOPC O22 9145 4.061 2.564 8.590 0.2089 -0.1621 -0.7835 133DOPC C22 9146 3.828 2.564 8.523 0.6915 -0.5163 0.6193 133DOPC H2R 9147 3.812 2.649 8.592 1.2753 -0.7735 1.0834 133DOPC H2S 9148 3.762 2.493 8.578 -0.0567 1.3168 2.2022 133DOPC C3 9149 4.216 2.338 8.430 0.0659 0.3406 0.1161 133DOPC HX 9150 4.305 2.287 8.473 -0.7220 -0.1889 1.1788 133DOPC HY 9151 4.251 2.444 8.427 -0.6890 0.6252 1.0454 133DOPC O31 9152 4.186 2.291 8.296 -0.3608 0.0913 -0.1130 133DOPC C31 9153 4.116 2.379 8.227 0.1945 -0.5043 0.0967 133DOPC O32 9154 4.091 2.497 8.254 -0.0051 -0.0612 0.1378 133DOPC C32 9155 4.056 2.296 8.113 0.6858 0.6290 -0.5618 133DOPC H2X 9156 4.113 2.308 8.018 -0.1048 -2.6412 -1.5516 133DOPC H2Y 9157 4.070 2.189 8.137 -4.1582 -0.2171 -0.5845 133DOPC C23 9158 3.776 2.570 8.371 0.2622 -0.6359 -0.7870 133DOPC H3R 9159 3.768 2.469 8.326 -1.0393 -1.3341 0.9365 133DOPC H3S 9160 3.851 2.627 8.311 -1.5577 3.0999 0.2221 133DOPC C24 9161 3.636 2.641 8.360 -0.1676 -0.3216 -0.2258 133DOPC H4R 9162 3.640 2.742 8.405 0.0314 0.3642 -1.7313 133DOPC H4S 9163 3.553 2.579 8.400 0.4510 -0.6912 0.5199 133DOPC C25 9164 3.618 2.654 8.205 0.2034 -0.0731 0.0534 133DOPC H5R 9165 3.657 2.562 8.157 -0.1650 0.0570 -0.5070 133DOPC H5S 9166 3.684 2.738 8.173 0.6552 -0.2503 0.5151 133DOPC C26 9167 3.480 2.688 8.170 0.1797 -0.2437 -0.5680 133DOPC H6R 9168 3.454 2.791 8.203 -3.0832 -0.6663 -1.4414 133DOPC H6S 9169 3.412 2.621 8.228 1.0458 0.1262 0.9133 133DOPC C27 9170 3.454 2.674 8.019 -0.2684 0.1133 0.1848 133DOPC H7R 9171 3.448 2.566 7.993 -1.4275 0.4322 -1.0031 133DOPC H7S 9172 3.539 2.716 7.960 -0.8450 0.2880 -0.5454 133DOPC C28 9173 3.318 2.743 7.964 0.2284 0.1358 -0.2507 133DOPC H8R 9174 3.309 2.721 7.856 0.5019 -2.7686 0.2260 133DOPC H8S 9175 3.328 2.853 7.979 -0.4934 -0.1451 3.0720 133DOPC C29 9176 3.203 2.687 8.047 -0.1382 -0.4910 0.2107 133DOPC H9R 9177 3.193 2.756 8.132 -0.4380 -0.5541 0.2290 133DOPC C210 9178 3.118 2.585 8.026 0.1684 0.1055 0.1448 133DOPC H10R 9179 3.043 2.562 8.103 1.2242 -1.3841 0.7752 133DOPC C211 9180 3.138 2.492 7.909 -0.8343 0.1367 -0.4239 133DOPC H11R 9181 3.105 2.391 7.940 -1.5674 -0.0398 -1.6897 133DOPC H11S 9182 3.246 2.489 7.884 -0.9010 1.7384 -1.0283 133DOPC C212 9183 3.068 2.530 7.784 -0.7109 -0.2757 -0.2628 133DOPC H12R 9184 3.112 2.621 7.739 -1.1215 -0.5764 -1.3106 133DOPC H12S 9185 2.964 2.561 7.809 -1.3440 0.1629 -3.1397 133DOPC C213 9186 3.078 2.420 7.675 0.4860 -0.4750 0.0160 133DOPC H13R 9187 3.180 2.380 7.658 0.8405 0.4471 -0.0671 133DOPC H13S 9188 3.063 2.467 7.576 -0.0779 1.3668 0.9141 133DOPC C214 9189 2.984 2.302 7.690 0.6065 0.8075 0.8661 133DOPC H14R 9190 2.880 2.338 7.685 0.5236 0.4223 -0.7487 133DOPC H14S 9191 2.991 2.260 7.792 0.6963 -0.5369 0.3322 133DOPC C215 9192 3.010 2.201 7.574 -1.0007 -0.6543 -0.1498 133DOPC H15R 9193 3.120 2.191 7.566 -1.0613 -0.9609 -0.6435 133DOPC H15S 9194 2.983 2.253 7.479 1.6354 3.0747 0.9052 133DOPC C216 9195 2.950 2.063 7.582 0.3780 -0.0306 1.0202 133DOPC H16R 9196 2.983 2.008 7.671 0.9863 0.0699 0.8594 133DOPC H16S 9197 2.984 2.002 7.496 1.2825 1.6415 0.1249 133DOPC C217 9198 2.794 2.071 7.567 0.3051 0.7180 0.1535 133DOPC H17R 9199 2.745 2.153 7.624 -0.0404 0.5148 0.1554 133DOPC H17S 9200 2.768 1.968 7.600 0.8102 0.0082 -1.5730 133DOPC C218 9201 2.748 2.088 7.421 0.4019 0.3993 0.3969 133DOPC H18R 9202 2.651 2.037 7.401 0.2253 -0.3393 2.7926 133DOPC H18S 9203 2.832 2.048 7.361 -1.1687 -1.2587 -0.8056 133DOPC H18T 9204 2.736 2.195 7.394 0.6590 0.7180 1.4945 133DOPC C33 9205 3.903 2.325 8.083 -0.4657 0.7912 -0.4715 133DOPC H3X 9206 3.886 2.422 8.033 -1.2161 0.2399 -1.3044 133DOPC H3Y 9207 3.853 2.323 8.182 -2.7959 -1.9877 -1.5754 133DOPC C34 9208 3.836 2.221 7.991 -0.6002 -0.0817 0.3630 133DOPC H4X 9209 3.825 2.121 8.037 -0.7747 0.7076 2.1226 133DOPC H4Y 9210 3.898 2.203 7.900 -0.8860 -0.4637 0.2433 133DOPC C35 9211 3.695 2.254 7.951 -0.1791 0.0325 0.1494 133DOPC H5X 9212 3.629 2.270 8.039 1.4741 -0.8244 1.5860 133DOPC H5Y 9213 3.658 2.158 7.909 0.0174 -0.2374 0.5888 133DOPC C36 9214 3.689 2.370 7.853 -0.4398 -0.7802 -0.3127 133DOPC H6X 9215 3.684 2.455 7.925 -1.0824 -0.8959 -0.2086 133DOPC H6Y 9216 3.783 2.381 7.795 -0.6243 1.5693 -0.2700 133DOPC C37 9217 3.576 2.394 7.757 0.2960 -0.2012 0.9465 133DOPC H7X 9218 3.494 2.322 7.778 -1.4209 1.2880 -0.3065 133DOPC H7Y 9219 3.534 2.497 7.769 0.3914 -0.3396 2.7426 133DOPC C38 9220 3.626 2.360 7.615 -0.3121 0.1401 -0.4252 133DOPC H8X 9221 3.697 2.274 7.617 -0.0223 0.3709 1.4057 133DOPC H8Y 9222 3.689 2.445 7.583 -0.1766 0.0934 -0.2813 133DOPC C39 9223 3.512 2.351 7.511 0.1692 0.2007 0.3474 133DOPC H9X 9224 3.451 2.443 7.504 1.5900 1.1650 0.0962 133DOPC C310 9225 3.478 2.248 7.428 -0.1119 0.1833 -0.2859 133DOPC H10X 9226 3.393 2.260 7.360 -0.9258 1.3844 0.9011 133DOPC C311 9227 3.551 2.114 7.413 0.1302 -0.1759 -0.3228 133DOPC H11X 9228 3.656 2.122 7.449 0.4998 -0.7740 -1.2361 133DOPC H11Y 9229 3.543 2.074 7.310 -0.0663 -1.8195 0.3044 133DOPC C312 9230 3.492 2.017 7.522 0.0499 -0.3266 -0.7254 133DOPC H12X 9231 3.506 2.059 7.624 -0.6370 -2.1015 0.1326 133DOPC H12Y 9232 3.557 1.927 7.527 1.3014 0.5680 -0.1576 133DOPC C313 9233 3.342 1.974 7.499 0.5574 0.7390 0.1114 133DOPC H13X 9234 3.322 1.932 7.600 -0.9143 3.1764 0.9150 133DOPC H13Y 9235 3.277 2.064 7.497 -0.4695 0.0472 1.4123 133DOPC C314 9236 3.331 1.872 7.382 -0.1098 -0.3062 0.0804 133DOPC H14X 9237 3.344 1.929 7.288 1.3017 -2.9617 -1.4282 133DOPC H14Y 9238 3.421 1.808 7.393 -0.1678 -0.6952 -1.5653 133DOPC C315 9239 3.200 1.784 7.389 0.1203 0.4446 0.7725 133DOPC H15X 9240 3.119 1.859 7.379 1.3235 2.0943 2.4961 133DOPC H15Y 9241 3.192 1.733 7.487 -2.9500 1.7980 1.3251 133DOPC C316 9242 3.197 1.690 7.260 -0.3980 -0.2142 -0.0649 133DOPC H16X 9243 3.233 1.747 7.171 3.0783 1.3897 2.1684 133DOPC H16Y 9244 3.268 1.605 7.270 -2.4923 -1.8592 1.6742 133DOPC C317 9245 3.053 1.639 7.232 0.1167 0.7889 0.4971 133DOPC H17X 9246 3.021 1.562 7.306 -0.2038 -1.7373 -2.1076 133DOPC H17Y 9247 2.983 1.725 7.224 -0.4679 0.3787 1.0531 133DOPC C318 9248 3.054 1.571 7.094 0.2873 -0.0284 0.1254 133DOPC H18X 9249 3.126 1.486 7.094 -0.2788 -0.5183 0.6621 133DOPC H18Y 9250 2.952 1.529 7.083 1.4546 -2.8789 -1.0000 133DOPC H18Z 9251 3.084 1.641 7.013 -0.4932 -0.0349 -0.1685 134DOPC N 9252 8.141 4.869 8.851 0.2776 -0.4191 -0.2402 134DOPC C12 9253 8.168 4.817 8.716 0.1332 0.5389 -0.5804 134DOPC H12A 9254 8.274 4.813 8.700 0.2204 -1.7297 0.1627 134DOPC H12B 9255 8.125 4.884 8.643 0.9260 1.5849 -0.1063 134DOPC C13 9256 8.177 4.778 8.970 0.4022 -0.8233 0.8331 134DOPC H13A 9257 8.134 4.814 9.062 -2.4414 1.5872 -1.2216 134DOPC H13B 9258 8.139 4.678 8.957 1.2928 -0.8718 -2.0892 134DOPC H13C 9259 8.284 4.775 8.984 0.3635 -0.4768 1.2037 134DOPC C14 9260 7.990 4.899 8.862 0.3269 0.5521 0.0828 134DOPC H14A 9261 7.953 4.937 8.956 0.6130 -1.5903 1.1151 134DOPC H14B 9262 7.965 4.970 8.784 -0.5148 2.3087 1.8618 134DOPC H14C 9263 7.930 4.819 8.822 1.6113 0.0686 -0.9663 134DOPC C15 9264 8.213 5.003 8.864 0.0699 0.2792 0.2846 134DOPC H15A 9265 8.320 4.985 8.857 -0.0550 -0.2728 -0.3357 134DOPC H15B 9266 8.197 5.053 8.958 -0.6114 -0.1516 0.3997 134DOPC H15C 9267 8.179 5.077 8.793 -1.1478 0.5115 1.0809 134DOPC C11 9268 8.115 4.671 8.691 -0.1932 -0.5022 0.3051 134DOPC H11A 9269 8.016 4.669 8.741 -0.0870 1.1413 0.6281 134DOPC H11B 9270 8.087 4.655 8.585 0.5069 0.8747 -0.1103 134DOPC P 9271 8.335 4.545 8.667 0.0440 0.1822 -0.1943 134DOPC O13 9272 8.415 4.440 8.735 -0.7777 -0.0766 -0.2294 134DOPC O14 9273 8.417 4.666 8.645 -1.0252 0.1140 -0.0334 134DOPC O12 9274 8.201 4.575 8.751 0.3839 0.1454 0.9668 134DOPC O11 9275 8.285 4.483 8.533 -0.0575 -0.3636 -0.0116 134DOPC C1 9276 8.310 4.555 8.414 0.0437 -0.1336 0.6137 134DOPC HA 9277 8.413 4.598 8.416 0.0278 0.0843 -1.4480 134DOPC HB 9278 8.244 4.642 8.394 0.7387 0.2816 0.0510 134DOPC C2 9279 8.298 4.461 8.289 -0.3612 -0.2830 -0.3261 134DOPC HS 9280 8.201 4.410 8.304 -0.7886 0.1831 -1.3942 134DOPC O21 9281 8.420 4.385 8.275 0.0827 -0.0483 0.0610 134DOPC C21 9282 8.390 4.268 8.212 -0.4281 0.1323 -0.0310 134DOPC O22 9283 8.280 4.237 8.166 0.7247 -0.3861 -0.0114 134DOPC C22 9284 8.511 4.185 8.182 0.0802 0.2545 0.5841 134DOPC H2R 9285 8.475 4.080 8.177 1.7980 -0.3169 -0.9360 134DOPC H2S 9286 8.589 4.185 8.261 0.5887 -0.8165 0.1194 134DOPC C3 9287 8.293 4.559 8.169 0.4105 -0.0536 0.2136 134DOPC HX 9288 8.201 4.622 8.178 0.5081 -0.2133 3.4250 134DOPC HY 9289 8.279 4.506 8.072 0.0611 0.1815 0.1327 134DOPC O31 9290 8.413 4.639 8.158 -0.4081 -0.4738 0.0567 134DOPC C31 9291 8.404 4.766 8.134 0.6199 -0.1275 -0.4663 134DOPC O32 9292 8.293 4.826 8.135 -0.0815 -0.1553 0.3962 134DOPC C32 9293 8.537 4.820 8.097 0.2331 -0.0882 0.4386 134DOPC H2X 9294 8.548 4.921 8.144 2.6821 1.5452 -3.1689 134DOPC H2Y 9295 8.606 4.742 8.137 -1.5540 -1.5752 0.7439 134DOPC C23 9296 8.574 4.234 8.041 0.5277 -0.2754 0.3197 134DOPC H3R 9297 8.674 4.190 8.023 0.6975 0.5225 -0.7575 134DOPC H3S 9298 8.576 4.343 8.024 -1.2810 -0.7399 -4.2095 134DOPC C24 9299 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7.131 -0.7244 -0.0963 -0.8346 134DOPC H12X 9369 8.491 4.424 7.126 -1.1412 0.0436 -0.1331 134DOPC H12Y 9370 8.627 4.527 7.194 -0.9383 1.6302 -0.5305 134DOPC C313 9371 8.599 4.548 6.988 -0.5258 0.2531 0.2465 134DOPC H13X 9372 8.665 4.463 6.963 0.1634 0.6914 0.5627 134DOPC H13Y 9373 8.518 4.565 6.914 -0.8131 0.0969 0.5203 134DOPC C314 9374 8.693 4.666 6.986 -0.3441 0.2681 -0.0397 134DOPC H14X 9375 8.641 4.758 7.022 -1.9909 0.6419 -3.0465 134DOPC H14Y 9376 8.771 4.633 7.058 -0.4990 0.7016 0.3336 134DOPC C315 9377 8.752 4.686 6.839 0.0431 -1.2446 -1.0833 134DOPC H15X 9378 8.693 4.765 6.789 0.7576 -0.7316 -1.1338 134DOPC H15Y 9379 8.740 4.595 6.776 0.6018 -1.9184 -0.2567 134DOPC C316 9380 8.907 4.723 6.841 0.3183 -0.0666 -0.9186 134DOPC H16X 9381 8.945 4.762 6.744 2.4133 -1.7493 -0.8431 134DOPC H16Y 9382 8.920 4.810 6.909 1.4593 -1.1357 0.3081 134DOPC C317 9383 8.988 4.606 6.894 0.1135 0.1322 0.6391 134DOPC H17X 9384 8.967 4.592 7.002 -1.2471 0.7143 0.4721 134DOPC H17Y 9385 8.958 4.510 6.845 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9420 1.991 6.648 8.554 0.0235 0.1588 -0.1275 135DOPC O22 9421 1.888 6.711 8.545 0.1057 -0.3631 -0.2920 135DOPC C22 9422 2.035 6.530 8.468 0.6713 -0.5276 0.4203 135DOPC H2R 9423 1.940 6.486 8.431 0.9243 0.9780 -2.3147 135DOPC H2S 9424 2.099 6.458 8.524 1.9564 -0.9168 -1.4385 135DOPC C3 9425 2.190 6.896 8.621 -0.4943 0.5265 -0.0997 135DOPC HX 9426 2.288 6.844 8.626 -0.5836 0.4420 0.9115 135DOPC HY 9427 2.196 6.999 8.663 0.1253 1.1082 -1.5665 135DOPC O31 9428 2.160 6.904 8.475 -0.2906 0.1286 -0.0969 135DOPC C31 9429 2.070 6.995 8.433 0.1086 -0.0537 -0.1679 135DOPC O32 9430 2.017 7.081 8.506 -0.0204 0.6810 -0.2177 135DOPC C32 9431 2.043 6.977 8.287 -0.5137 0.4623 -0.3676 135DOPC H2X 9432 2.100 7.057 8.237 0.9541 0.8212 1.7244 135DOPC H2Y 9433 2.088 6.883 8.249 -1.9020 -0.0964 -0.6899 135DOPC C23 9434 2.114 6.575 8.348 0.0713 -0.5882 0.3985 135DOPC H3R 9435 2.062 6.667 8.314 0.9909 -1.0948 -2.7216 135DOPC H3S 9436 2.110 6.497 8.268 0.2549 -3.0013 2.5899 135DOPC C24 9437 2.261 6.613 8.378 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135DOPC H10R 9455 2.435 6.348 7.749 0.2367 -0.4162 4.1232 135DOPC C211 9456 2.613 6.464 7.676 -0.3296 -0.5648 -0.1839 135DOPC H11R 9457 2.688 6.540 7.706 0.7119 -0.7171 -2.2447 135DOPC H11S 9458 2.583 6.510 7.580 1.1965 0.1328 -0.3483 135DOPC C212 9459 2.708 6.340 7.644 -1.0279 0.0003 -0.0624 135DOPC H12R 9460 2.744 6.306 7.744 0.7747 -0.5488 -0.8551 135DOPC H12S 9461 2.801 6.379 7.598 -0.7597 -0.1671 0.3320 135DOPC C213 9462 2.650 6.238 7.539 0.2995 0.1040 0.0198 135DOPC H13R 9463 2.547 6.203 7.560 -0.6725 2.1556 -0.9927 135DOPC H13S 9464 2.717 6.151 7.522 0.7285 -0.6750 4.4911 135DOPC C214 9465 2.632 6.297 7.400 -0.1765 -0.3714 -0.5072 135DOPC H14R 9466 2.725 6.347 7.366 1.6391 -2.3146 1.3034 135DOPC H14S 9467 2.550 6.371 7.385 -0.3234 -0.4131 0.0510 135DOPC C215 9468 2.582 6.189 7.303 0.6929 0.1352 0.2874 135DOPC H15R 9469 2.486 6.153 7.344 -0.0909 2.5142 0.6776 135DOPC H15S 9470 2.656 6.107 7.292 1.2128 0.6776 -0.3111 135DOPC C216 9471 2.544 6.256 7.165 0.2901 -0.4485 -0.1429 135DOPC H16R 9472 2.639 6.290 7.118 1.8002 -0.7860 2.4966 135DOPC H16S 9473 2.478 6.342 7.191 0.4123 -0.0991 -0.9445 135DOPC C217 9474 2.481 6.164 7.053 -0.2507 -0.1353 1.2135 135DOPC H17R 9475 2.402 6.103 7.100 -0.0486 -0.9492 0.5130 135DOPC H17S 9476 2.564 6.092 7.034 -0.8790 -0.1817 -2.0122 135DOPC C218 9477 2.450 6.223 6.910 -0.0572 0.1038 -0.4434 135DOPC H18R 9478 2.531 6.231 6.835 -0.8444 0.0915 -1.3141 135DOPC H18S 9479 2.390 6.315 6.930 -1.2793 -0.6644 -0.4585 135DOPC H18T 9480 2.376 6.153 6.866 0.8360 -0.8270 -0.5045 135DOPC C33 9481 1.894 6.984 8.248 -0.7190 0.7490 -0.5307 135DOPC H3X 9482 1.832 7.047 8.316 -0.0757 0.8648 -0.0346 135DOPC H3Y 9483 1.844 6.886 8.263 0.2924 0.2767 -0.1470 135DOPC C34 9484 1.868 7.021 8.103 -0.1978 -0.7387 -0.4381 135DOPC H4X 9485 1.919 7.120 8.090 -1.6711 0.1448 0.2241 135DOPC H4Y 9486 1.761 7.035 8.076 0.0837 -0.7398 -1.6106 135DOPC C35 9487 1.929 6.926 8.004 -0.0208 0.5855 0.2003 135DOPC H5X 9488 1.888 6.824 8.009 -0.8972 0.7793 -2.0067 135DOPC H5Y 9489 2.039 6.912 8.015 -0.1844 -1.4571 -0.4414 135DOPC C36 9490 1.909 6.966 7.858 0.3007 -0.2161 0.2906 135DOPC H6X 9491 1.801 6.951 7.834 0.4691 -0.2159 -0.4775 135DOPC H6Y 9492 1.933 7.073 7.843 -0.6949 -0.1783 -1.2425 135DOPC C37 9493 1.984 6.880 7.752 0.7707 -0.3612 -0.4428 135DOPC H7X 9494 2.093 6.885 7.772 1.1841 0.3527 -2.6828 135DOPC H7Y 9495 1.941 6.781 7.780 -2.5755 1.4148 1.2851 135DOPC C38 9496 1.959 6.913 7.608 0.3531 0.2019 0.0957 135DOPC H8X 9497 1.967 7.023 7.590 2.0850 -0.0473 -0.8554 135DOPC H8Y 9498 1.850 6.894 7.597 0.4849 -0.8595 0.5839 135DOPC C39 9499 2.024 6.824 7.501 0.1002 -0.1759 0.8853 135DOPC H9X 9500 1.951 6.756 7.454 2.1695 -0.7283 -1.8304 135DOPC C310 9501 2.155 6.821 7.472 -0.0180 0.0957 0.7183 135DOPC H10X 9502 2.191 6.736 7.412 0.7835 -0.2258 1.6444 135DOPC C311 9503 2.256 6.924 7.514 0.4097 -0.3191 1.0771 135DOPC H11X 9504 2.202 7.019 7.531 -0.2751 -0.5192 0.1231 135DOPC H11Y 9505 2.316 6.940 7.421 -0.1941 1.0501 0.8954 135DOPC C312 9506 2.347 6.894 7.633 -0.7262 0.3540 0.1567 135DOPC H12X 9507 2.437 6.833 7.610 -1.9043 -0.5245 -2.5066 135DOPC H12Y 9508 2.288 6.831 7.703 -1.4378 -0.8771 -1.4900 135DOPC C313 9509 2.392 7.020 7.705 -0.3307 -0.0119 -0.1043 135DOPC H13X 9510 2.484 7.064 7.660 0.8461 -0.6548 1.5348 135DOPC H13Y 9511 2.302 7.086 7.703 -1.3534 -1.3733 -2.5907 135DOPC C314 9512 2.441 7.010 7.855 0.2012 -0.2647 -0.7035 135DOPC H14X 9513 2.363 6.971 7.924 0.6670 -1.6732 -0.9223 135DOPC H14Y 9514 2.523 6.934 7.855 -0.1465 -0.6483 -1.4600 135DOPC C315 9515 2.498 7.145 7.907 -0.7570 -0.1079 0.3910 135DOPC H15X 9516 2.443 7.241 7.896 -1.8472 -0.5008 2.1011 135DOPC H15Y 9517 2.590 7.150 7.844 0.2110 0.4646 1.7985 135DOPC C316 9518 2.537 7.140 8.053 -0.1691 0.1558 -0.5483 135DOPC H16X 9519 2.568 7.035 8.070 3.2374 1.3790 1.8600 135DOPC H16Y 9520 2.628 7.198 8.080 -0.5380 0.9677 -1.0338 135DOPC C317 9521 2.422 7.159 8.148 -0.0269 -0.1206 0.8809 135DOPC H17X 9522 2.406 7.268 8.165 1.2064 0.5049 -1.4895 135DOPC H17Y 9523 2.328 7.126 8.099 0.3746 0.8612 -0.6138 135DOPC C318 9524 2.440 7.091 8.280 0.2737 -0.0442 -0.1166 135DOPC H18X 9525 2.530 7.121 8.338 -1.3439 -1.1147 3.1967 135DOPC H18Y 9526 2.351 7.111 8.344 0.6858 0.7206 0.2434 135DOPC H18Z 9527 2.443 6.981 8.268 -3.4329 -0.5368 1.8747 136DOPC N 9528 6.924 1.768 8.878 -0.0749 -0.2173 -0.4401 136DOPC C12 9529 7.057 1.790 8.802 0.8345 0.9136 0.2174 136DOPC H12A 9530 7.131 1.734 8.856 1.4386 1.7348 0.2565 136DOPC H12B 9531 7.084 1.893 8.819 -0.7010 1.1611 1.3063 136DOPC C13 9532 6.879 1.626 8.871 0.0891 0.4051 0.1819 136DOPC H13A 9533 6.777 1.617 8.904 0.6753 0.3651 2.1092 136DOPC H13B 9534 6.903 1.577 8.778 -0.5617 -1.4447 0.9352 136DOPC H13C 9535 6.935 1.568 8.943 -1.1856 0.4801 1.2776 136DOPC C14 9536 6.811 1.844 8.817 0.0809 -0.0810 0.2054 136DOPC H14A 9537 6.717 1.803 8.851 0.4366 -0.8414 0.2754 136DOPC H14B 9538 6.820 1.951 8.831 1.5173 -0.1318 -0.1643 136DOPC H14C 9539 6.811 1.844 8.709 -0.4059 -3.1994 0.0983 136DOPC C15 9540 6.936 1.815 9.025 0.0945 -0.1451 -0.3326 136DOPC H15A 9541 6.853 1.783 9.086 0.7954 -1.3506 0.0298 136DOPC H15B 9542 6.938 1.923 9.029 0.0700 -0.1094 -1.1157 136DOPC H15C 9543 7.026 1.767 9.062 -0.5403 -1.4405 -0.4069 136DOPC C11 9544 7.062 1.746 8.645 -0.2489 0.2880 0.0363 136DOPC H11A 9545 6.980 1.791 8.584 0.1092 0.1460 -0.5587 136DOPC H11B 9546 7.152 1.792 8.599 -1.2411 1.7418 -0.5280 136DOPC P 9547 7.190 1.517 8.623 -0.1838 -0.4436 0.3457 136DOPC O13 9548 7.155 1.379 8.663 -0.1908 0.4374 0.6157 136DOPC O14 9549 7.295 1.586 8.703 0.1250 -0.6259 -0.0922 136DOPC O12 9550 7.058 1.603 8.621 0.5484 -0.1196 0.1720 136DOPC O11 9551 7.245 1.511 8.471 -0.0204 -0.4141 0.2375 136DOPC C1 9552 7.145 1.522 8.363 0.2503 0.6329 0.2329 136DOPC HA 9553 7.096 1.621 8.370 -0.3293 0.3404 0.4845 136DOPC HB 9554 7.067 1.442 8.370 0.2300 0.5567 -0.7006 136DOPC C2 9555 7.223 1.513 8.232 0.3685 -0.1696 0.4848 136DOPC HS 9556 7.145 1.518 8.152 -0.5997 1.7568 1.4685 136DOPC O21 9557 7.312 1.407 8.207 0.1096 0.1472 -0.2836 136DOPC C21 9558 7.260 1.285 8.212 -0.3711 -0.2454 -0.2131 136DOPC O22 9559 7.142 1.259 8.219 0.3965 -0.3782 0.6774 136DOPC C22 9560 7.372 1.181 8.197 0.0736 -0.0051 0.6291 136DOPC H2R 9561 7.387 1.131 8.295 -1.2948 -1.3712 0.1772 136DOPC H2S 9562 7.465 1.242 8.184 -2.2694 3.7436 -0.1101 136DOPC C3 9563 7.309 1.645 8.226 -0.0406 0.2144 -0.0332 136DOPC HX 9564 7.388 1.618 8.299 0.2660 0.0054 -0.4385 136DOPC HY 9565 7.249 1.727 8.270 0.0091 0.1997 0.0625 136DOPC O31 9566 7.350 1.685 8.094 0.0129 -0.1321 -0.4668 136DOPC C31 9567 7.483 1.663 8.065 0.0186 -0.0595 0.3647 136DOPC O32 9568 7.562 1.602 8.129 0.0506 -0.0151 0.1672 136DOPC C32 9569 7.501 1.732 7.930 0.3415 -0.3523 0.6099 136DOPC H2X 9570 7.487 1.840 7.953 1.9867 -0.2155 1.0710 136DOPC H2Y 9571 7.608 1.718 7.906 0.6226 1.2834 0.8056 136DOPC C23 9572 7.351 1.083 8.079 -0.3784 -0.3048 -0.4215 136DOPC H3R 9573 7.254 1.032 8.098 -0.4976 -0.7684 -2.0545 136DOPC H3S 9574 7.437 1.013 8.076 0.5216 0.7436 0.4213 136DOPC C24 9575 7.336 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-0.5938 0.0689 136DOPC H10R 9593 7.703 0.992 7.343 1.1499 0.8785 0.2154 136DOPC C211 9594 7.492 0.929 7.390 0.6356 0.2233 0.3333 136DOPC H11R 9595 7.421 0.938 7.475 -0.7229 -0.1952 -0.7158 136DOPC H11S 9596 7.523 0.823 7.383 2.0596 0.6230 0.3942 136DOPC C212 9597 7.415 0.971 7.274 -0.1666 0.3815 -0.6688 136DOPC H12R 9598 7.476 0.994 7.185 1.5949 1.5016 0.7544 136DOPC H12S 9599 7.346 1.055 7.300 1.3230 2.2564 -2.4718 136DOPC C213 9600 7.315 0.864 7.237 0.0392 1.0165 -0.1670 136DOPC H13R 9601 7.227 0.870 7.304 -1.6565 0.3056 -2.2133 136DOPC H13S 9602 7.361 0.763 7.236 0.2788 1.1257 -0.2438 136DOPC C214 9603 7.249 0.878 7.100 0.3185 0.4695 0.2989 136DOPC H14R 9604 7.328 0.890 7.023 0.2274 3.4278 0.5522 136DOPC H14S 9605 7.194 0.974 7.099 0.5141 0.5972 -1.4378 136DOPC C215 9606 7.162 0.757 7.061 -0.1662 -1.0792 -0.0407 136DOPC H15R 9607 7.092 0.742 7.147 -2.2373 -0.9161 -1.6087 136DOPC H15S 9608 7.228 0.668 7.048 0.9533 -0.0134 -2.1026 136DOPC C216 9609 7.071 0.789 6.940 0.7316 -0.0667 0.3468 136DOPC H16R 9610 7.130 0.809 6.848 1.0210 1.2975 0.8074 136DOPC H16S 9611 7.022 0.884 6.970 -0.3725 -0.9338 1.4085 136DOPC C217 9612 6.965 0.676 6.904 -0.5777 0.1044 -0.0905 136DOPC H17R 9613 6.891 0.662 6.986 -2.6760 -0.3286 -1.9461 136DOPC H17S 9614 7.026 0.584 6.899 -0.2332 0.3729 -1.0775 136DOPC C218 9615 6.890 0.696 6.775 -0.2682 0.0619 0.2608 136DOPC H18R 9616 6.831 0.788 6.793 -1.2574 -0.9031 2.2628 136DOPC H18S 9617 6.830 0.605 6.753 0.0112 -0.4825 1.6658 136DOPC H18T 9618 6.960 0.721 6.693 -2.6020 1.2618 -1.4951 136DOPC C33 9619 7.410 1.686 7.812 -0.6788 -0.4895 0.0563 136DOPC H3X 9620 7.309 1.730 7.828 -1.8809 -2.4800 -1.5623 136DOPC H3Y 9621 7.400 1.576 7.806 -1.8182 -0.3370 -1.8203 136DOPC C34 9622 7.463 1.724 7.672 -0.6161 0.2130 0.2447 136DOPC H4X 9623 7.551 1.666 7.637 -1.1023 -0.2432 -0.2303 136DOPC H4Y 9624 7.498 1.829 7.675 2.0099 -0.6118 0.8730 136DOPC C35 9625 7.346 1.715 7.564 -0.2001 -0.3991 -0.9249 136DOPC H5X 9626 7.370 1.749 7.461 1.3483 0.1120 -0.4317 136DOPC H5Y 9627 7.263 1.783 7.593 -0.1587 -0.3904 -0.8255 136DOPC C36 9628 7.281 1.569 7.562 0.1376 -0.6104 0.0120 136DOPC H6X 9629 7.364 1.496 7.549 1.0139 0.6710 -2.0102 136DOPC H6Y 9630 7.224 1.567 7.657 0.9297 1.7107 0.5989 136DOPC C37 9631 7.184 1.534 7.449 0.1597 -0.2049 -0.0508 136DOPC H7X 9632 7.134 1.438 7.470 -4.4355 2.4705 3.0856 136DOPC H7Y 9633 7.103 1.609 7.463 0.1623 0.1616 -1.7539 136DOPC C38 9634 7.237 1.544 7.310 -0.4504 0.1603 0.1696 136DOPC H8X 9635 7.317 1.618 7.329 -0.5731 -0.2108 2.3482 136DOPC H8Y 9636 7.167 1.585 7.233 0.2082 1.4425 0.2311 136DOPC C39 9637 7.306 1.422 7.255 -0.9185 0.1977 0.3091 136DOPC H9X 9638 7.387 1.380 7.317 0.4347 0.6960 -1.0533 136DOPC C310 9639 7.272 1.349 7.149 -0.0878 0.1979 0.4349 136DOPC H10X 9640 7.343 1.274 7.111 0.5910 1.4074 -0.7416 136DOPC C311 9641 7.154 1.365 7.047 0.0114 0.2573 -0.1869 136DOPC H11X 9642 7.191 1.431 6.966 -0.2144 0.4983 -0.0968 136DOPC H11Y 9643 7.069 1.418 7.095 -1.6715 -2.0564 -0.4646 136DOPC C312 9644 7.089 1.234 6.995 -0.4219 0.2161 0.4387 136DOPC H12X 9645 7.051 1.171 7.079 0.6686 0.4601 1.1378 136DOPC H12Y 9646 7.170 1.171 6.951 0.5666 1.2330 0.7479 136DOPC C313 9647 6.985 1.259 6.893 -0.7613 0.4766 0.3663 136DOPC H13X 9648 6.904 1.320 6.939 -2.0520 0.5755 -1.8840 136DOPC H13Y 9649 7.026 1.315 6.807 -1.7738 -1.4276 -1.4517 136DOPC C314 9650 6.924 1.129 6.834 0.5563 0.9712 -0.0823 136DOPC H14X 9651 6.995 1.043 6.834 -0.7458 -0.1518 1.0372 136DOPC H14Y 9652 6.852 1.099 6.913 2.2205 0.5912 1.3386 136DOPC C315 9653 6.866 1.152 6.695 0.0572 -0.8542 -0.2113 136DOPC H15X 9654 6.948 1.180 6.626 -0.2688 -3.5686 -1.8488 136DOPC H15Y 9655 6.796 1.238 6.699 0.5053 -0.5153 0.5213 136DOPC C316 9656 6.795 1.037 6.635 0.1951 0.2101 0.4832 136DOPC H16X 9657 6.862 0.948 6.634 1.6903 1.2998 -1.3670 136DOPC H16Y 9658 6.704 1.011 6.693 0.5083 0.3156 1.0253 136DOPC C317 9659 6.754 1.062 6.488 -0.1363 -0.2669 0.0631 136DOPC H17X 9660 6.697 1.156 6.471 0.4028 0.1214 0.3598 136DOPC H17Y 9661 6.849 1.072 6.431 -0.4277 1.7494 -0.1516 136DOPC C318 9662 6.668 0.952 6.430 0.4574 -0.5331 0.9606 136DOPC H18X 9663 6.727 0.868 6.387 -0.9169 -1.8478 1.5352 136DOPC H18Y 9664 6.593 0.913 6.503 -1.9589 2.3103 0.2066 136DOPC H18Z 9665 6.612 0.995 6.344 0.5729 -0.2966 1.0046 137DOPC N 9666 1.263 6.389 8.954 -0.0034 0.6752 -0.3736 137DOPC C12 9667 1.196 6.256 9.003 -0.3868 -0.4714 -0.2733 137DOPC H12A 9668 1.118 6.231 8.933 -1.1704 0.8240 0.0985 137DOPC H12B 9669 1.154 6.278 9.100 0.8254 -2.2822 0.7261 137DOPC C13 9670 1.154 6.495 8.940 0.4095 -0.2209 0.0844 137DOPC H13A 9671 1.198 6.593 8.926 -1.2396 0.1171 -5.0128 137DOPC H13B 9672 1.094 6.477 8.852 2.9027 1.0311 -1.9989 137DOPC H13C 9673 1.096 6.505 9.030 0.3953 -0.1522 0.0684 137DOPC C14 9674 1.319 6.378 8.821 -0.1254 0.1906 0.6525 137DOPC H14A 9675 1.380 6.462 8.791 0.4000 -0.3558 0.1494 137DOPC H14B 9676 1.389 6.295 8.814 -0.0862 0.1424 1.4979 137DOPC H14C 9677 1.245 6.368 8.743 2.5557 -0.2289 -2.0707 137DOPC C15 9678 1.368 6.431 9.057 0.0163 0.5563 -0.0632 137DOPC H15A 9679 1.415 6.523 9.026 -0.9689 1.1470 0.1339 137DOPC H15B 9680 1.433 6.345 9.070 0.2966 0.7296 -0.3109 137DOPC H15C 9681 1.318 6.446 9.151 -1.5677 -3.0879 -0.1193 137DOPC C11 9682 1.285 6.126 8.992 -0.1381 -0.1551 0.5112 137DOPC H11A 9683 1.246 6.032 9.037 1.7957 -0.8861 0.7295 137DOPC H11B 9684 1.304 6.109 8.884 1.3588 3.9165 -0.0434 137DOPC P 9685 1.554 6.147 8.997 -0.6444 0.0269 0.5230 137DOPC O13 9686 1.626 6.020 9.027 -0.1127 0.1336 -0.1454 137DOPC O14 9687 1.628 6.272 9.039 0.2446 0.8183 0.4147 137DOPC O12 9688 1.413 6.152 9.054 0.0178 0.2697 -0.0410 137DOPC O11 9689 1.525 6.149 8.839 -0.2577 0.2264 0.1853 137DOPC C1 9690 1.528 6.036 8.756 0.7960 -0.2951 0.8115 137DOPC HA 9691 1.483 5.941 8.790 0.0594 -1.5960 -3.1967 137DOPC HB 9692 1.637 6.016 8.746 0.5351 -1.5345 0.2039 137DOPC C2 9693 1.473 6.065 8.613 0.2572 0.2448 0.8125 137DOPC HS 9694 1.532 6.009 8.537 -0.5784 0.1198 0.2304 137DOPC O21 9695 1.463 6.206 8.583 -0.2426 0.5313 0.1724 137DOPC C21 9696 1.579 6.271 8.564 0.8412 0.1202 0.1774 137DOPC O22 9697 1.690 6.222 8.572 -0.2537 -0.7404 -0.0867 137DOPC C22 9698 1.545 6.416 8.517 0.4013 0.7623 -0.3813 137DOPC H2R 9699 1.570 6.486 8.601 -0.1981 0.9741 -0.3755 137DOPC H2S 9700 1.437 6.414 8.491 -0.0985 0.8147 1.5388 137DOPC C3 9701 1.327 6.011 8.603 0.0917 0.8894 0.3999 137DOPC HX 9702 1.287 6.061 8.512 -0.9885 -1.5831 -0.5884 137DOPC HY 9703 1.274 6.043 8.696 -2.0430 3.9322 -1.6537 137DOPC O31 9704 1.320 5.868 8.592 -0.3585 0.1465 -0.3684 137DOPC C31 9705 1.195 5.829 8.569 0.9784 0.2139 0.0949 137DOPC O32 9706 1.096 5.902 8.595 -0.1969 -0.2295 -0.3001 137DOPC C32 9707 1.182 5.702 8.490 1.0484 -0.4025 0.6847 137DOPC H2X 9708 1.256 5.627 8.523 0.3467 -0.1607 2.9459 137DOPC H2Y 9709 1.079 5.661 8.500 0.1614 1.9023 1.7929 137DOPC C23 9710 1.622 6.440 8.390 -0.2596 0.3560 0.4127 137DOPC H3R 9711 1.588 6.369 8.311 -1.9551 0.8694 0.6366 137DOPC H3S 9712 1.727 6.413 8.417 -0.6701 -1.9083 -0.0158 137DOPC C24 9713 1.615 6.583 8.342 0.5872 -0.5429 -1.0065 137DOPC H4R 9714 1.660 6.650 8.418 0.9403 -3.5692 1.6740 137DOPC H4S 9715 1.510 6.617 8.327 0.9220 1.1731 0.2424 137DOPC C25 9716 1.697 6.601 8.207 0.5338 -0.0842 -0.6411 137DOPC H5R 9717 1.798 6.563 8.230 0.7241 0.3283 -0.7886 137DOPC H5S 9718 1.712 6.711 8.197 -0.6426 0.3020 1.3125 137DOPC C26 9719 1.637 6.537 8.082 -0.0487 -0.2848 0.2552 137DOPC H6R 9720 1.537 6.580 8.061 0.7144 0.8196 -1.2448 137DOPC H6S 9721 1.637 6.426 8.085 -0.4809 -0.2868 0.3399 137DOPC C27 9722 1.722 6.577 7.955 0.0280 -0.5860 -0.2572 137DOPC H7R 9723 1.829 6.557 7.973 0.1614 -0.8459 -1.3226 137DOPC H7S 9724 1.726 6.688 7.948 -2.0670 -0.4955 -0.9223 137DOPC C28 9725 1.667 6.514 7.828 -0.0248 0.4625 0.0748 137DOPC H8R 9726 1.563 6.552 7.815 -0.4761 -0.4207 0.9815 137DOPC H8S 9727 1.656 6.405 7.846 -1.2487 0.1331 -2.1856 137DOPC C29 9728 1.758 6.537 7.710 -0.0948 -0.3584 0.1064 137DOPC H9R 9729 1.859 6.497 7.724 0.4537 0.3228 -1.5882 137DOPC C210 9730 1.721 6.587 7.585 -0.2602 -0.0448 0.0551 137DOPC H10R 9731 1.794 6.577 7.503 -0.5211 -3.3070 0.0733 137DOPC C211 9732 1.585 6.626 7.545 0.3578 0.5366 0.0750 137DOPC H11R 9733 1.584 6.704 7.466 -2.4846 -0.9611 -1.5156 137DOPC H11S 9734 1.541 6.686 7.628 2.0843 3.7934 -1.2041 137DOPC C212 9735 1.494 6.513 7.502 -0.3248 -0.1381 0.3872 137DOPC H12R 9736 1.392 6.548 7.529 -0.4532 -0.4539 0.3128 137DOPC H12S 9737 1.512 6.426 7.569 -1.5168 -0.2301 0.6111 137DOPC C213 9738 1.517 6.478 7.357 1.0795 -0.0766 0.5799 137DOPC H13R 9739 1.564 6.566 7.310 -0.7217 1.2998 1.2191 137DOPC H13S 9740 1.417 6.466 7.310 1.3919 0.0621 -0.1228 137DOPC C214 9741 1.598 6.352 7.339 0.0162 0.0177 -0.5065 137DOPC H14R 9742 1.544 6.264 7.378 -0.2948 0.8062 0.9136 137DOPC H14S 9743 1.685 6.360 7.409 -2.1508 -3.4967 2.9838 137DOPC C215 9744 1.649 6.312 7.201 0.6028 -0.0623 0.3490 137DOPC H15R 9745 1.715 6.397 7.174 -1.9252 2.4441 1.5497 137DOPC H15S 9746 1.568 6.302 7.125 1.1543 -1.3061 -0.0886 137DOPC C216 9747 1.714 6.179 7.206 -0.3642 1.0571 -0.0087 137DOPC H16R 9748 1.643 6.098 7.232 0.4965 -0.2843 -1.6573 137DOPC H16S 9749 1.780 6.187 7.296 -3.9575 1.3341 2.8102 137DOPC C217 9750 1.799 6.151 7.083 0.2522 0.0568 0.2688 137DOPC H17R 9751 1.841 6.249 7.053 1.7351 -0.2637 1.1951 137DOPC H17S 9752 1.737 6.111 7.000 0.5867 1.4522 -0.6883 137DOPC C218 9753 1.917 6.058 7.116 0.0422 -0.0664 -0.6222 137DOPC H18R 9754 1.880 5.977 7.181 0.8790 0.1889 0.1868 137DOPC H18S 9755 1.993 6.107 7.180 -1.0230 2.1758 -0.9742 137DOPC H18T 9756 1.966 6.020 7.023 2.0031 0.2195 0.2479 137DOPC C33 9757 1.205 5.721 8.338 0.3113 -0.4904 0.6003 137DOPC H3X 9758 1.194 5.617 8.300 -3.1089 -1.2930 3.2749 137DOPC H3Y 9759 1.309 5.753 8.314 -0.5224 1.2425 -0.9333 137DOPC C34 9760 1.110 5.824 8.274 -0.2330 -0.4244 0.2133 137DOPC H4X 9761 1.104 5.925 8.318 -1.3781 0.9408 -2.8115 137DOPC H4Y 9762 1.007 5.786 8.288 -0.8488 0.1471 -2.2448 137DOPC C35 9763 1.121 5.827 8.127 -0.3455 0.0032 0.7185 137DOPC H5X 9764 1.051 5.900 8.080 1.4587 0.9028 -0.6790 137DOPC H5Y 9765 1.084 5.730 8.086 1.0885 -0.8569 1.4077 137DOPC C36 9766 1.261 5.857 8.078 0.0273 0.6662 0.5098 137DOPC H6X 9767 1.309 5.945 8.125 -1.6302 1.3016 1.0592 137DOPC H6Y 9768 1.337 5.778 8.099 -1.0002 -1.0889 -1.8991 137DOPC C37 9769 1.260 5.876 7.923 -1.0436 -1.1479 0.6180 137DOPC H7X 9770 1.206 5.788 7.883 1.8528 -2.7477 -0.0664 137DOPC H7Y 9771 1.196 5.959 7.887 1.3785 -0.7003 -3.1737 137DOPC C38 9772 1.403 5.887 7.857 0.1543 0.1042 -0.2526 137DOPC H8X 9773 1.372 5.879 7.751 -0.5429 -0.9035 0.0068 137DOPC H8Y 9774 1.444 5.789 7.892 1.3335 0.6580 -0.0440 137DOPC C39 9775 1.488 6.009 7.893 -0.2882 -0.1259 -0.1921 137DOPC H9X 9776 1.490 6.034 8.000 2.6632 1.7435 -0.5767 137DOPC C310 9777 1.535 6.101 7.807 -0.3935 0.4675 -0.1173 137DOPC H10X 9778 1.601 6.184 7.836 0.6504 0.0884 -1.3184 137DOPC C311 9779 1.522 6.095 7.657 -0.0806 -0.3047 -0.4600 137DOPC H11X 9780 1.423 6.059 7.622 -0.1838 -0.5809 0.0943 137DOPC H11Y 9781 1.515 6.200 7.622 0.5308 0.4167 1.4341 137DOPC C312 9782 1.650 6.022 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8.005 -0.3206 -0.2930 0.2689 138DOPC H4R 9852 6.938 7.291 7.912 -0.8042 -1.7565 -0.0192 138DOPC H4S 9853 6.864 7.400 8.036 -0.9873 -0.7928 1.7978 138DOPC C25 9854 6.732 7.245 7.981 -0.6727 0.4774 0.2221 138DOPC H5R 9855 6.687 7.217 8.078 1.4600 -1.1194 0.8122 138DOPC H5S 9856 6.746 7.152 7.922 -0.6589 1.3400 -1.1925 138DOPC C26 9857 6.657 7.349 7.899 -0.5150 0.1730 -0.3598 138DOPC H6R 9858 6.652 7.442 7.960 0.6100 -0.7923 1.2795 138DOPC H6S 9859 6.561 7.296 7.881 1.1295 -3.1132 -0.2333 138DOPC C27 9860 6.726 7.392 7.759 0.0532 0.2999 0.5740 138DOPC H7R 9861 6.818 7.449 7.781 0.9857 -0.3238 -1.4257 138DOPC H7S 9862 6.661 7.460 7.700 -1.0224 -0.2648 1.0570 138DOPC C28 9863 6.763 7.270 7.681 0.0614 0.2445 0.1387 138DOPC H8R 9864 6.832 7.201 7.735 -0.4150 -0.0648 0.3607 138DOPC H8S 9865 6.827 7.306 7.597 0.6719 1.8587 1.2491 138DOPC C29 9866 6.646 7.189 7.625 0.6809 0.4455 0.3194 138DOPC H9R 9867 6.585 7.125 7.690 0.6479 -0.1078 -0.2385 138DOPC C210 9868 6.595 7.180 7.505 0.4374 0.6082 0.1687 138DOPC H10R 9869 6.530 7.097 7.475 1.1751 0.3180 -0.6867 138DOPC C211 9870 6.651 7.242 7.378 0.5556 -0.1162 -1.0224 138DOPC H11R 9871 6.734 7.313 7.402 -1.5634 1.8499 0.9647 138DOPC H11S 9872 6.574 7.300 7.323 -2.1330 -0.5987 1.9619 138DOPC C212 9873 6.702 7.129 7.289 -1.0825 -0.2103 0.1186 138DOPC H12R 9874 6.676 7.149 7.183 -0.8552 -0.9688 -0.0870 138DOPC H12S 9875 6.642 7.036 7.300 -0.6200 -0.4131 1.0277 138DOPC C213 9876 6.855 7.107 7.299 -0.0739 -0.1043 -0.1448 138DOPC H13R 9877 6.883 7.082 7.404 0.0025 -1.1024 -0.3941 138DOPC H13S 9878 6.911 7.199 7.271 -0.3108 0.0148 -0.2306 138DOPC C214 9879 6.905 6.998 7.189 -0.7458 0.0870 -0.2614 138DOPC H14R 9880 6.832 6.915 7.198 0.6839 -1.1332 0.4364 138DOPC H14S 9881 7.005 6.963 7.221 -0.7108 2.0643 2.1248 138DOPC C215 9882 6.916 7.052 7.045 0.3720 -0.3035 -0.1834 138DOPC H15R 9883 6.823 7.107 7.018 -0.3519 -1.6408 -0.4622 138DOPC H15S 9884 6.915 6.969 6.971 1.7634 0.1589 -0.7427 138DOPC C216 9885 7.046 7.139 7.006 0.2465 0.4365 0.3107 138DOPC H16R 9886 7.127 7.069 7.037 0.1600 -0.0331 -0.4810 138DOPC H16S 9887 7.049 7.218 7.084 1.4258 0.7552 -0.0436 138DOPC C217 9888 7.047 7.182 6.863 0.0001 0.2083 0.6934 138DOPC H17R 9889 6.961 7.249 6.840 -2.6213 -3.1709 -0.1233 138DOPC H17S 9890 7.041 7.088 6.805 2.5659 -1.1347 2.3853 138DOPC C218 9891 7.184 7.242 6.829 -0.5693 0.1917 0.0299 138DOPC H18R 9892 7.258 7.162 6.844 -0.3868 0.6756 1.9942 138DOPC H18S 9893 7.210 7.337 6.882 -2.1552 1.2889 -1.0391 138DOPC H18T 9894 7.184 7.264 6.720 -1.5773 2.1699 0.3677 138DOPC C33 9895 6.834 7.826 7.880 0.2768 0.6497 0.6536 138DOPC H3X 9896 6.928 7.884 7.883 -0.2350 1.4912 0.8040 138DOPC H3Y 9897 6.758 7.897 7.919 -1.9931 -1.4543 0.3540 138DOPC C34 9898 6.804 7.782 7.727 0.1005 0.2791 -0.0349 138DOPC H4X 9899 6.789 7.873 7.666 0.8008 -0.2789 -1.0661 138DOPC H4Y 9900 6.715 7.714 7.727 1.0887 -1.0701 0.8797 138DOPC C35 9901 6.931 7.712 7.675 -0.2454 0.2154 -0.8149 138DOPC H5X 9902 6.965 7.617 7.723 -1.6052 0.2089 0.2138 138DOPC H5Y 9903 7.013 7.782 7.699 -1.4884 0.9306 1.6197 138DOPC C36 9904 6.926 7.702 7.522 0.0867 -0.8166 -0.6006 138DOPC H6X 9905 6.903 7.801 7.478 -0.3013 -1.2708 -1.4368 138DOPC H6Y 9906 7.028 7.675 7.487 0.2022 0.8849 -1.7074 138DOPC C37 9907 6.826 7.600 7.468 0.0614 -0.2900 0.2450 138DOPC H7X 9908 6.859 7.496 7.488 -0.0673 -0.3935 -0.0736 138DOPC H7Y 9909 6.725 7.612 7.512 -0.3409 -1.4449 -0.3293 138DOPC C38 9910 6.811 7.602 7.318 -0.2803 0.0045 0.4488 138DOPC H8X 9911 6.797 7.709 7.289 -4.4749 0.1682 2.4134 138DOPC H8Y 9912 6.726 7.540 7.281 0.6581 -1.7793 1.1794 138DOPC C39 9913 6.930 7.539 7.244 1.0364 -0.4469 -0.6424 138DOPC H9X 9914 7.023 7.553 7.301 0.9090 -0.6409 -0.3812 138DOPC C310 9915 6.922 7.468 7.131 0.1356 -0.5695 0.7923 138DOPC H10X 9916 7.017 7.422 7.099 0.9886 0.5225 1.7006 138DOPC C311 9917 6.798 7.422 7.049 -0.1150 -0.3582 0.1308 138DOPC H11X 9918 6.701 7.405 7.099 -0.8369 1.7356 -0.4497 138DOPC H11Y 9919 6.824 7.328 6.996 0.2989 -0.4588 0.5020 138DOPC C312 9920 6.757 7.543 6.960 0.0070 0.2000 -0.0964 138DOPC H12X 9921 6.716 7.625 7.022 -0.4683 -0.6067 0.6809 138DOPC H12Y 9922 6.678 7.498 6.895 0.7781 -1.7199 0.2167 138DOPC C313 9923 6.860 7.589 6.866 -0.7844 -0.3793 0.6359 138DOPC H13X 9924 6.963 7.591 6.906 -0.5560 -2.6828 0.3092 138DOPC H13Y 9925 6.865 7.516 6.783 0.5643 1.5269 -1.0403 138DOPC C314 9926 6.821 7.721 6.793 0.4930 -0.4596 -0.3789 138DOPC H14X 9927 6.713 7.718 6.768 0.7514 -0.3945 -1.5365 138DOPC H14Y 9928 6.836 7.801 6.869 -3.3175 -1.1239 1.3229 138DOPC C315 9929 6.901 7.738 6.665 -0.4004 -0.0482 0.5534 138DOPC H15X 9930 6.846 7.813 6.603 -0.3298 -0.6925 -0.3034 138DOPC H15Y 9931 6.886 7.642 6.612 -0.6473 0.2785 0.0224 138DOPC C316 9932 7.053 7.778 6.687 0.3111 0.1825 0.4781 138DOPC H16X 9933 7.118 7.700 6.734 1.2147 -0.0831 -1.1531 138DOPC H16Y 9934 7.104 7.792 6.590 1.5949 -1.3556 0.8893 138DOPC C317 9935 7.063 7.912 6.771 -0.2949 0.1652 -1.1823 138DOPC H17X 9936 6.998 7.990 6.727 -1.1100 -0.1349 -0.5317 138DOPC H17Y 9937 7.019 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142DOPC H17Y10489 3.871 7.852 6.723 0.9210 0.8979 0.4842 142DOPC C31810490 3.681 7.818 6.828 0.1940 0.0794 -0.3497 142DOPC H18X10491 3.648 7.857 6.926 0.2299 -2.6781 0.8426 142DOPC H18Y10492 3.631 7.873 6.745 1.3704 -0.7741 -1.6881 142DOPC H18Z10493 3.671 7.708 6.827 2.1736 -0.1337 -1.4463 143DOPC N10494 0.516 5.450 9.292 0.1630 0.3451 0.8116 143DOPC C1210495 0.600 5.431 9.164 -0.4781 -0.2331 0.3892 143DOPC H12A10496 0.698 5.410 9.203 -0.0218 1.7130 0.4263 143DOPC H12B10497 0.608 5.532 9.126 -1.5005 0.9778 3.0966 143DOPC C1310498 0.601 5.510 9.408 -0.7766 0.0698 -0.3662 143DOPC H13A10499 0.667 5.437 9.451 0.2685 2.1085 1.7170 143DOPC H13B10500 0.652 5.603 9.388 0.5209 -0.5679 -0.1396 143DOPC H13C10501 0.525 5.531 9.481 0.1857 2.6874 -0.0176 143DOPC C1410502 0.462 5.327 9.349 0.2419 0.5994 -0.4383 143DOPC H14A10503 0.415 5.352 9.443 3.0496 3.3129 0.4115 143DOPC H14B10504 0.390 5.274 9.287 0.9345 0.1504 -0.8799 143DOPC H14C10505 0.543 5.259 9.369 -1.6407 -1.1402 2.0916 143DOPC C1510506 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209DOPC C3819708 0.397 7.300 7.145 -0.1265 0.1617 0.2257 209DOPC H8X19709 0.499 7.324 7.182 0.1837 -0.9161 0.0847 209DOPC H8Y19710 0.359 7.393 7.096 -1.3035 -0.6754 -0.4912 209DOPC C3919711 0.404 7.184 7.037 0.1970 -0.4000 0.2383 209DOPC H9X19712 0.308 7.132 7.023 -0.5609 1.2135 -0.8913 209DOPC C31019713 0.510 7.162 6.961 0.1512 0.1548 -0.7196 209DOPC H10X19714 0.523 7.075 6.894 -1.3938 -0.4029 -0.3438 209DOPC C31119715 0.627 7.252 6.957 -0.1451 0.5097 1.2002 209DOPC H11X19716 0.600 7.355 6.987 -1.3590 -0.3709 3.4440 209DOPC H11Y19717 0.685 7.253 6.862 0.6179 1.0975 1.6604 209DOPC C31219718 0.729 7.195 7.054 -1.1351 0.8035 0.1956 209DOPC H12X19719 0.771 7.101 7.013 -1.6126 1.1959 -1.2437 209DOPC H12Y19720 0.671 7.165 7.144 -2.4970 -1.6376 -1.4134 209DOPC C31319721 0.842 7.287 7.100 -0.6094 -0.1800 0.5765 209DOPC H13X19722 0.903 7.236 7.178 -1.1771 -1.7949 0.0152 209DOPC H13Y19723 0.905 7.312 7.011 -0.8489 -1.2185 0.0948 209DOPC C31419724 0.805 7.424 7.170 0.3658 0.4343 -0.5084 209DOPC 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9.293 8.861 6.900 -0.9127 2.2864 -0.4916 210DOPC H14Y19864 9.246 8.712 6.797 1.6095 0.3084 -1.8569 210DOPC C31519865 9.329 8.880 6.688 0.0925 0.4213 0.5219 210DOPC H15X19866 9.340 8.988 6.711 -0.5069 0.1312 2.3667 210DOPC H15Y19867 9.275 8.863 6.592 0.0289 -3.8745 1.1081 210DOPC C31619868 9.469 8.817 6.680 0.3933 -0.7582 -0.4271 210DOPC H16X19869 9.519 8.824 6.778 -0.0484 0.5295 -0.2700 210DOPC H16Y19870 9.463 8.711 6.648 1.1772 -1.6608 2.1995 210DOPC C31719871 9.557 8.892 6.572 0.0893 0.5985 -0.0138 210DOPC H17X19872 9.634 8.820 6.536 -1.5184 -0.9325 -0.5136 210DOPC H17Y19873 9.505 8.938 6.486 1.0170 -1.5534 -1.8299 210DOPC C31819874 9.640 9.005 6.631 -0.2823 0.0191 -0.5952 210DOPC H18X19875 9.562 9.076 6.665 -3.7995 -3.9128 0.4748 210DOPC H18Y19876 9.704 8.977 6.718 -1.3960 -0.4662 0.0904 210DOPC H18Z19877 9.705 9.045 6.550 0.4910 0.2095 0.1002 211DOPC N19878 11.003 5.213 8.673 0.0786 0.3306 0.3128 211DOPC C1219879 10.933 5.189 8.541 -0.4728 -0.7361 0.0849 211DOPC H12A19880 11.012 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4.827 8.562 0.0140 0.1284 0.0670 211DOPC O1319898 10.697 4.835 8.668 0.0069 -0.4308 0.3682 211DOPC O1419899 10.907 4.726 8.585 0.5332 -0.1095 -0.0133 211DOPC O1219900 10.879 4.960 8.537 -0.1049 0.0712 -0.2750 211DOPC O1119901 10.713 4.799 8.430 -0.0089 -0.0190 -0.3176 211DOPC C119902 10.760 4.832 8.297 0.1806 -1.0272 -0.0255 211DOPC HA19903 10.848 4.900 8.302 0.1755 -0.9953 -0.3389 211DOPC HB19904 10.679 4.880 8.237 0.8967 -2.5617 -2.3775 211DOPC C219905 10.805 4.711 8.211 0.1661 0.0518 0.9965 211DOPC HS19906 10.867 4.749 8.128 0.5499 -2.7160 -0.1035 211DOPC O2119907 10.695 4.634 8.163 -0.0425 -0.1900 0.4104 211DOPC C2119908 10.702 4.596 8.037 -0.1512 -1.0402 0.1728 211DOPC O2219909 10.788 4.627 7.954 1.1196 0.2584 -0.5883 211DOPC C2219910 10.568 4.526 8.013 -0.1453 0.3073 -0.0063 211DOPC H2R19911 10.491 4.586 8.066 -0.3047 1.6750 -1.7061 211DOPC H2S19912 10.584 4.433 8.072 0.7784 0.3261 -0.2166 211DOPC C319913 10.908 4.619 8.278 -0.5216 0.2985 0.4081 211DOPC HX19914 10.880 4.576 8.377 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6.966 -0.5712 -0.2264 -0.0286 211DOPC H12S19949 10.633 5.049 6.984 -1.5377 1.5334 -2.8055 211DOPC C21319950 10.517 4.981 6.822 0.5431 -0.3544 0.1669 211DOPC H13R19951 10.465 5.079 6.823 0.6369 -0.2138 -2.2657 211DOPC H13S19952 10.443 4.903 6.795 -1.1683 1.3438 -0.2518 211DOPC C21419953 10.620 4.975 6.707 -0.3653 0.2828 0.0390 211DOPC H14R19954 10.654 4.871 6.688 1.1505 0.6272 0.7048 211DOPC H14S19955 10.707 5.040 6.733 -0.0027 -0.2778 0.2366 211DOPC C21519956 10.547 5.028 6.590 -0.5071 -0.0935 -1.2286 211DOPC H15R19957 10.516 5.132 6.611 -0.4567 -0.3589 0.2438 211DOPC H15S19958 10.451 4.973 6.586 -0.4547 -0.2461 -0.4413 211DOPC C21619959 10.624 5.024 6.452 -0.0772 0.0280 -0.4144 211DOPC H16R19960 10.686 4.933 6.466 -1.4031 -0.5572 2.1773 211DOPC H16S19961 10.688 5.113 6.431 0.1656 0.0207 0.2863 211DOPC C21719962 10.529 5.002 6.333 -0.6685 -0.0926 -0.5769 211DOPC H17R19963 10.435 4.950 6.359 0.6189 -2.2581 0.0819 211DOPC H17S19964 10.578 4.950 6.248 -1.9565 -0.1326 -1.3198 211DOPC 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211DOPC H13Y19999 10.744 4.704 6.854 -0.7348 -1.0879 0.8643 211DOPC C31420000 10.935 4.677 6.766 0.1377 0.3728 0.1253 211DOPC H14X20001 10.945 4.788 6.764 1.5916 0.2750 0.4395 211DOPC H14Y20002 11.036 4.638 6.789 0.3673 1.4813 1.1529 211DOPC C31520003 10.871 4.644 6.628 -0.8964 -0.7399 -0.1315 211DOPC H15X20004 10.928 4.697 6.549 -1.3186 1.9038 1.2420 211DOPC H15Y20005 10.765 4.675 6.634 -1.1381 -0.4715 -3.5643 211DOPC C31620006 10.893 4.493 6.598 0.6094 0.0221 -0.9883 211DOPC H16X20007 10.999 4.458 6.594 0.8844 0.3090 1.9129 211DOPC H16Y20008 10.840 4.440 6.679 2.5267 2.3735 2.0561 211DOPC C31720009 10.827 4.442 6.468 0.3113 0.3615 0.8848 211DOPC H17X20010 10.812 4.332 6.466 -0.6950 0.4941 0.7483 211DOPC H17Y20011 10.724 4.483 6.463 0.3190 0.7680 2.9639 211DOPC C31820012 10.903 4.472 6.339 0.2842 -0.0701 -0.2942 211DOPC H18X20013 10.912 4.581 6.322 2.2149 0.1376 1.6291 211DOPC H18Y20014 11.007 4.434 6.338 0.2176 -0.3111 0.9135 211DOPC H18Z20015 10.843 4.427 6.256 1.0896 -0.0266 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2.021 7.855 0.1808 0.2279 -0.5801 220DOPC H4X21215 0.435 2.118 7.843 2.1327 1.4906 0.5051 220DOPC H4Y21216 0.412 1.945 7.827 -0.0818 1.0203 -2.1259 220DOPC C3521217 0.599 2.037 7.744 0.1105 -0.1399 0.2168 220DOPC H5X21218 0.650 1.938 7.743 -0.3821 -0.4040 0.5422 220DOPC H5Y21219 0.675 2.110 7.779 -0.4501 0.3669 0.3910 220DOPC C3621220 0.553 2.050 7.591 -0.6158 0.3213 -0.5915 220DOPC H6X21221 0.511 2.151 7.572 -2.6348 -0.5402 -0.9908 220DOPC H6Y21222 0.638 2.034 7.521 0.5157 -2.1776 1.1752 220DOPC C3721223 0.441 1.952 7.547 -1.2676 0.0101 0.1159 220DOPC H7X21224 0.348 1.978 7.603 -0.6059 2.5651 0.1100 220DOPC H7Y21225 0.422 1.981 7.442 0.6964 -1.6209 -0.7663 220DOPC C3821226 0.480 1.800 7.562 -0.0159 0.5569 0.2826 220DOPC H8X21227 0.468 1.763 7.666 0.4199 0.0915 0.1730 220DOPC H8Y21228 0.588 1.791 7.534 0.3388 0.1810 1.7289 220DOPC C3921229 0.393 1.720 7.466 0.5151 0.4762 -0.5054 220DOPC H9X21230 0.309 1.670 7.516 1.0029 0.4986 0.3590 220DOPC C31021231 0.405 1.692 7.341 0.3308 0.7488 0.7480 220DOPC H10X21232 0.315 1.654 7.291 -1.7312 3.4208 2.1556 220DOPC C31121233 0.512 1.759 7.253 -0.0954 -0.0863 -0.1925 220DOPC H11X21234 0.562 1.679 7.195 1.5055 1.5610 -1.1979 220DOPC H11Y21235 0.591 1.810 7.313 0.7852 -1.8753 0.2170 220DOPC C31221236 0.456 1.865 7.156 -0.4061 0.1747 0.4154 220DOPC H12X21237 0.382 1.931 7.207 -0.2108 -0.6022 1.7449 220DOPC H12Y21238 0.401 1.806 7.079 0.4860 1.0840 -0.9339 220DOPC C31321239 0.567 1.952 7.096 0.7850 0.2863 -0.6766 220DOPC H13X21240 0.606 1.999 7.188 -2.9008 -1.0094 1.7911 220DOPC H13Y21241 0.644 1.894 7.041 -0.7211 -1.5840 -0.9403 220DOPC C31421242 0.508 2.065 7.010 0.2093 -0.3569 -0.3879 220DOPC H14X21243 0.598 2.126 6.988 1.0228 -0.3356 2.5761 220DOPC H14Y21244 0.460 2.013 6.925 -2.1718 -1.8365 1.7249 220DOPC C31521245 0.402 2.149 7.070 0.1496 0.0827 -0.3422 220DOPC H15X21246 0.425 2.186 7.172 -3.6759 -0.6966 0.9527 220DOPC H15Y21247 0.315 2.081 7.076 -0.6561 1.1887 1.4363 220DOPC C31621248 0.365 2.274 6.979 -0.4413 -0.0757 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0.2437 0.1090 221DOPC HA21283 6.855 10.633 8.348 -0.2241 1.2865 0.4503 221DOPC HB21284 6.765 10.754 8.242 -2.5501 0.0173 0.0439 221DOPC C221285 6.814 10.551 8.150 1.1796 0.0526 -0.0969 221DOPC HS21286 6.918 10.582 8.127 1.3045 0.5290 1.0290 221DOPC O2121287 6.735 10.570 8.028 -0.1979 -0.6549 0.3005 221DOPC C2121288 6.743 10.692 7.968 0.1341 -0.5182 0.0156 221DOPC O2221289 6.832 10.774 7.980 0.4628 0.3559 -0.4641 221DOPC C2221290 6.625 10.708 7.878 -0.2494 -0.2597 0.0707 221DOPC H2R21291 6.537 10.702 7.946 0.8987 -0.3087 1.6048 221DOPC H2S21292 6.621 10.624 7.805 2.2401 0.3804 -0.9285 221DOPC C321293 6.814 10.401 8.186 0.7267 -0.0762 0.4058 221DOPC HX21294 6.705 10.380 8.175 0.5387 1.4965 -1.1569 221DOPC HY21295 6.842 10.388 8.293 -0.2431 -0.0259 0.6756 221DOPC O3121296 6.896 10.324 8.098 -0.1957 0.0974 -0.6411 221DOPC C3121297 7.022 10.303 8.128 -0.9369 -0.6998 -0.6236 221DOPC O3221298 7.076 10.349 8.232 0.6100 0.0332 -0.0062 221DOPC C3221299 7.083 10.215 8.015 -0.3826 0.1153 -0.3901 221DOPC H2X21300 7.158 10.276 7.961 -1.9131 2.1724 -0.3141 221DOPC H2Y21301 7.120 10.121 8.062 -0.0376 1.0185 1.2336 221DOPC C2321302 6.627 10.838 7.794 -0.4434 -0.1373 -0.2069 221DOPC H3R21303 6.550 10.825 7.715 -2.5170 2.5444 1.2029 221DOPC H3S21304 6.728 10.848 7.749 0.0586 -1.1517 0.6638 221DOPC C2421305 6.593 10.966 7.882 -0.0722 0.6891 -0.3576 221DOPC H4R21306 6.675 10.982 7.955 -0.7369 1.2537 0.2807 221DOPC H4S21307 6.493 10.954 7.929 0.1678 -1.9735 -0.3555 221DOPC C2521308 6.598 11.095 7.804 -0.4251 0.2614 -0.3171 221DOPC H5R21309 6.580 11.083 7.695 -1.4446 1.2936 -0.2820 221DOPC H5S21310 6.698 11.138 7.824 -0.2459 -0.7207 1.0493 221DOPC C2621311 6.499 11.197 7.865 0.4017 -0.4954 -0.2292 221DOPC H6R21312 6.516 11.207 7.974 2.4393 0.8239 -0.6126 221DOPC H6S21313 6.393 11.161 7.859 0.2055 0.2387 -1.7727 221DOPC C2721314 6.508 11.330 7.797 -0.6350 -0.7260 -0.2602 221DOPC H7R21315 6.520 11.304 7.690 1.3157 -1.8561 0.1936 221DOPC H7S21316 6.594 11.389 7.835 1.0660 -2.3542 -1.4406 221DOPC C2821317 6.399 11.425 7.817 0.9743 -0.2577 0.6965 221DOPC H8R21318 6.431 11.525 7.780 -0.8820 -0.1294 -0.7194 221DOPC H8S21319 6.385 11.430 7.927 0.3462 -1.1759 0.6607 221DOPC C2921320 6.261 11.394 7.758 -0.3679 0.1957 -0.2167 221DOPC H9R21321 6.211 11.317 7.818 -1.0851 0.2915 -0.6845 221DOPC C21021322 6.188 11.466 7.670 0.4135 -0.3752 -0.4697 221DOPC H10R21323 6.097 11.421 7.626 0.0754 0.9353 -1.1447 221DOPC C21121324 6.235 11.576 7.581 0.0363 0.0914 0.1165 221DOPC H11R21325 6.346 11.579 7.586 0.0300 -0.9078 1.8237 221DOPC H11S21326 6.198 11.677 7.609 3.3636 1.0477 1.5327 221DOPC C21221327 6.200 11.568 7.432 0.2057 0.1877 0.2137 221DOPC H12R21328 6.234 11.467 7.399 0.6220 0.6819 -0.9070 221DOPC H12S21329 6.262 11.634 7.368 1.2557 -1.9015 -1.0480 221DOPC C21321330 6.050 11.584 7.398 0.3789 0.3620 -0.8287 221DOPC H13R21331 6.017 11.682 7.439 -0.9285 -0.1716 -0.5490 221DOPC H13S21332 5.985 11.507 7.447 0.8144 -0.7315 -1.9079 221DOPC C21421333 6.023 11.583 7.246 -0.2585 0.5716 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226DOPC H11B21966 10.627 5.761 8.289 2.0934 -0.4789 -2.0232 226DOPC P21967 10.814 5.547 8.499 0.0197 -0.2134 -0.5503 226DOPC O1321968 10.708 5.491 8.583 -0.6919 -0.2519 -0.4109 226DOPC O1421969 10.943 5.587 8.561 -1.1253 0.0554 0.4030 226DOPC O1221970 10.759 5.668 8.424 0.4215 -0.0225 0.0004 226DOPC O1121971 10.837 5.451 8.379 -0.3055 -0.4451 -0.1216 226DOPC C121972 10.937 5.467 8.279 -0.1522 -0.3812 0.3486 226DOPC HA21973 10.949 5.363 8.241 1.5137 -0.6859 1.5804 226DOPC HB21974 11.036 5.496 8.320 0.9746 -0.7264 -1.9331 226DOPC C221975 10.887 5.564 8.169 -1.1950 -0.3906 0.6166 226DOPC HS21976 10.868 5.665 8.212 -1.9876 0.8127 -2.3322 226DOPC O2121977 10.771 5.504 8.109 0.0110 0.1191 -0.2201 226DOPC C2121978 10.713 5.589 8.028 -0.4787 0.2884 0.3427 226DOPC O2221979 10.747 5.704 8.009 0.3600 -0.4807 0.6215 226DOPC C2221980 10.584 5.533 7.983 -0.5766 0.4750 -0.6515 226DOPC H2R21981 10.501 5.604 8.003 -0.7669 0.1827 -0.3893 226DOPC H2S21982 10.571 5.444 8.049 3.6833 1.4559 1.8596 226DOPC C321983 11.004 5.569 8.065 0.3211 -0.2788 -0.1354 226DOPC HX21984 11.080 5.623 8.126 -1.2167 0.7907 0.8988 226DOPC HY21985 10.978 5.633 7.978 1.6755 1.4300 0.6479 226DOPC O3121986 11.045 5.442 8.011 0.0542 -0.6788 0.1341 226DOPC C3121987 11.148 5.371 8.052 0.4651 -0.7172 -0.3180 226DOPC O3221988 11.230 5.408 8.133 0.3317 0.3210 -0.2435 226DOPC C3221989 11.157 5.247 7.966 0.5965 -0.3449 -0.2462 226DOPC H2X21990 11.124 5.264 7.861 3.4870 0.7014 -1.0758 226DOPC H2Y21991 11.263 5.221 7.948 0.8976 0.8815 -0.3145 226DOPC C2321992 10.581 5.494 7.831 0.0234 0.1029 -0.2051 226DOPC H3R21993 10.614 5.590 7.787 -0.8204 1.1443 1.3306 226DOPC H3S21994 10.484 5.464 7.787 0.9772 -0.1559 -2.2525 226DOPC C2421995 10.658 5.364 7.783 0.2982 -0.1618 -0.1999 226DOPC H4R21996 10.624 5.346 7.679 0.4610 3.5840 -1.0508 226DOPC H4S21997 10.630 5.288 7.859 1.6490 1.8131 2.4480 226DOPC C2521998 10.812 5.378 7.775 -0.4111 1.0522 0.2188 226DOPC H5R21999 10.858 5.277 7.766 0.5984 1.6827 -3.2070 226DOPC H5S22000 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293DOPC C3431288 4.995 2.859 5.393 -0.2888 0.7807 0.2236 293DOPC H4X31289 5.016 2.835 5.286 0.2861 0.7510 0.3389 293DOPC H4Y31290 4.934 2.770 5.419 -2.2036 1.5550 -1.3156 293DOPC C3531291 5.116 2.881 5.481 -0.2972 -0.6173 -0.3051 293DOPC H5X31292 5.182 2.965 5.449 0.0295 0.0681 1.9848 293DOPC H5Y31293 5.174 2.787 5.470 0.5185 -0.2350 0.5871 293DOPC C3631294 5.083 2.908 5.623 -0.1698 -0.2318 -0.1709 293DOPC H6X31295 5.054 3.010 5.656 0.4091 -0.2535 0.4244 293DOPC H6Y31296 4.997 2.840 5.644 1.2251 -2.3807 -1.0761 293DOPC C3731297 5.200 2.866 5.713 -0.1584 0.4856 0.1757 293DOPC H7X31298 5.227 2.763 5.681 0.4833 -0.3942 3.2107 293DOPC H7Y31299 5.282 2.939 5.699 1.4425 -1.1704 0.5837 293DOPC C3831300 5.166 2.857 5.856 0.5012 0.8977 -0.6568 293DOPC H8X31301 5.247 2.796 5.901 -1.5516 -1.2603 0.3234 293DOPC H8Y31302 5.072 2.800 5.873 0.1256 2.2518 2.7518 293DOPC C3931303 5.183 2.991 5.927 0.1545 -0.6294 -0.2920 293DOPC H9X31304 5.278 3.039 5.901 -0.1561 0.5561 0.6772 293DOPC C31031305 5.090 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333DOPC C31436836 5.847 2.137 6.519 -0.4069 0.7099 0.3967 333DOPC H14X36837 5.947 2.170 6.483 -0.7368 1.3826 0.0725 333DOPC H14Y36838 5.790 2.224 6.559 -0.9702 0.6031 -0.1572 333DOPC C31536839 5.860 2.027 6.625 -0.4865 -0.9947 -0.3624 333DOPC H15X36840 5.893 2.080 6.717 1.1444 -1.4151 -0.6699 333DOPC H15Y36841 5.949 1.961 6.612 1.8441 1.8069 0.4025 333DOPC C31636842 5.741 1.953 6.672 -0.1880 0.2464 0.2239 333DOPC H16X36843 5.657 2.021 6.696 -1.0881 -1.5899 2.7005 333DOPC H16Y36844 5.703 1.878 6.599 -0.3036 0.7402 -0.2247 333DOPC C31736845 5.769 1.865 6.793 0.3227 -0.5177 0.0719 333DOPC H17X36846 5.865 1.809 6.783 0.9679 0.7990 -1.8728 333DOPC H17Y36847 5.773 1.924 6.887 1.0215 -1.3157 0.5577 333DOPC C31836848 5.645 1.768 6.806 0.4162 0.4445 -0.0815 333DOPC H18X36849 5.633 1.725 6.705 -0.7245 0.9218 -0.1646 333DOPC H18Y36850 5.658 1.691 6.885 1.2970 -0.8144 -1.4167 333DOPC H18Z36851 5.553 1.826 6.825 0.7044 0.4269 1.5379 334DOPC N36852 2.954 2.358 4.675 0.0780 -0.2134 0.4664 334DOPC 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334DOPC C2636905 3.011 2.590 5.990 0.8683 0.1917 -0.5166 334DOPC H6R36906 3.100 2.524 5.981 0.7783 0.0150 -0.1621 334DOPC H6S36907 2.924 2.524 5.970 -0.4330 1.2951 1.1365 334DOPC C2736908 3.006 2.634 6.145 0.3693 0.5249 -0.5698 334DOPC H7R36909 2.916 2.697 6.161 -1.3947 -1.9811 -0.0105 334DOPC H7S36910 3.092 2.700 6.167 0.0348 0.5833 0.6208 334DOPC C2836911 2.999 2.522 6.254 -0.3878 0.4112 0.7882 334DOPC H8R36912 3.004 2.558 6.359 -0.5730 -1.2597 1.3974 334DOPC H8S36913 3.093 2.468 6.231 1.0313 3.2665 -0.6452 334DOPC C2936914 2.871 2.441 6.251 -0.4506 0.9164 -0.2879 334DOPC H9R36915 2.784 2.504 6.227 -1.7208 -1.2418 -1.7095 334DOPC C21036916 2.858 2.308 6.238 -0.1583 -0.2734 0.1241 334DOPC H10R36917 2.753 2.280 6.222 -0.5547 1.4034 -0.4195 334DOPC C21136918 2.971 2.204 6.219 0.6199 0.5081 0.3707 334DOPC H11R36919 2.951 2.114 6.281 -0.0074 -0.1167 -0.7051 334DOPC H11S36920 3.068 2.250 6.249 0.0939 1.6511 0.3859 334DOPC C21236921 2.972 2.155 6.068 -0.3423 -1.0539 -0.1638 334DOPC 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430DOPC H17R50185 10.443 6.392 5.401 -1.0180 1.4602 -2.7065 430DOPC H17S50186 10.280 6.364 5.333 1.5271 -1.7551 -3.5117 430DOPC C21850187 10.436 6.231 5.265 1.0380 -0.6441 0.1605 430DOPC H18R50188 10.424 6.292 5.172 -2.5107 -0.9199 0.2856 430DOPC H18S50189 10.382 6.135 5.253 0.1924 -0.0860 -0.7467 430DOPC H18T50190 10.545 6.224 5.279 0.9979 -2.2026 -0.1722 430DOPC C3350191 11.062 6.464 5.159 0.1205 0.9802 -0.1406 430DOPC H3X50192 11.034 6.558 5.106 0.6846 0.7917 -0.7891 430DOPC H3Y50193 11.173 6.466 5.168 0.0403 -0.7462 1.7579 430DOPC C3450194 10.999 6.428 5.297 -0.1494 -0.8744 -0.1163 430DOPC H4X50195 10.892 6.401 5.290 -0.8205 0.8691 2.3110 430DOPC H4Y50196 10.988 6.513 5.368 -1.0524 -1.1212 0.0412 430DOPC C3550197 11.078 6.320 5.369 -0.1591 0.0517 -0.0139 430DOPC H5X50198 11.177 6.358 5.402 -0.2911 1.9839 -1.6321 430DOPC H5Y50199 11.088 6.242 5.290 -4.9457 -1.3799 0.4556 430DOPC C3650200 10.998 6.246 5.480 -0.1199 -0.6855 -0.2336 430DOPC H6X50201 10.986 6.321 5.561 -0.1191 -1.1856 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431DOPC C2250270 0.102 1.660 5.178 -0.3245 0.4937 0.4403 431DOPC H2R50271 0.135 1.563 5.135 0.2247 1.4026 -1.3075 431DOPC H2S50272 -0.008 1.669 5.161 -0.1025 -0.7700 -2.3745 431DOPC C350273 0.062 2.041 4.901 0.2547 -0.8489 0.8263 431DOPC HX50274 -0.008 1.999 4.825 -1.6357 -0.4011 2.2465 431DOPC HY50275 0.109 2.125 4.845 1.4951 -0.8401 1.8593 431DOPC O3150276 0.009 2.097 5.026 -0.0301 0.0073 0.4115 431DOPC C3150277 11.522 2.040 5.059 -0.4722 -0.6682 0.1304 431DOPC O3250278 11.470 1.945 5.011 -0.4572 0.0316 0.1431 431DOPC C3250279 11.459 2.133 5.172 0.1500 -0.0296 0.4702 431DOPC H2X50280 11.536 2.136 5.252 0.9256 0.5060 -0.2851 431DOPC H2Y50281 11.434 2.231 5.127 -1.9207 -1.1192 -0.9181 431DOPC C2350282 0.133 1.666 5.323 0.1560 0.4532 0.0221 431DOPC H3R50283 0.241 1.656 5.347 -0.4073 -0.4837 2.5070 431DOPC H3S50284 0.083 1.581 5.372 -1.8403 -0.0486 -2.6725 431DOPC C2450285 0.077 1.788 5.400 -0.1334 -0.1420 -0.0583 431DOPC H4R50286 -0.021 1.759 5.445 1.0605 -0.7736 2.3052 431DOPC H4S50287 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1.797 5.267 0.6288 0.5523 0.6538 431DOPC H6X50339 11.102 1.743 5.303 0.2528 0.3381 -0.5756 431DOPC H6Y50340 11.175 1.841 5.167 -1.2138 0.8794 1.0886 431DOPC C3750341 11.298 1.690 5.247 -0.5659 -0.0357 0.0028 431DOPC H7X50342 11.385 1.720 5.184 0.0135 0.5388 1.0450 431DOPC H7Y50343 11.351 1.683 5.344 3.7500 0.7578 -2.0457 431DOPC C3850344 11.259 1.541 5.209 0.0952 -0.5907 0.1366 431DOPC H8X50345 11.228 1.540 5.102 0.6279 1.2714 -0.0671 431DOPC H8Y50346 11.170 1.520 5.272 0.6913 -2.0535 0.5479 431DOPC C3950347 11.375 1.447 5.226 -0.2647 0.5326 -0.4281 431DOPC H9X50348 11.438 1.442 5.136 -0.1485 -1.7260 -0.2795 431DOPC C31050349 11.385 1.341 5.314 0.3938 0.2444 0.2025 431DOPC H10X50350 11.469 1.271 5.300 -1.5795 -2.1280 -0.4043 431DOPC C31150351 11.285 1.297 5.421 0.5200 0.0809 0.2610 431DOPC H11X50352 11.264 1.189 5.406 0.8238 0.2932 -2.0542 431DOPC H11Y50353 11.188 1.348 5.408 -0.1720 -0.7555 1.8698 431DOPC C31250354 11.324 1.307 5.572 -0.0686 -0.4015 0.3643 431DOPC H12X50355 11.412 1.249 5.605 1.0681 1.6994 1.2021 431DOPC H12Y50356 11.235 1.270 5.628 -0.4955 -1.9217 -1.2354 431DOPC C31350357 11.345 1.453 5.617 0.0978 -0.1910 0.5098 431DOPC H13X50358 11.428 1.499 5.559 1.7053 -0.3016 2.6356 431DOPC H13Y50359 11.260 1.511 5.573 0.7737 -0.3126 -1.0301 431DOPC C31450360 11.355 1.490 5.769 -0.2272 0.1118 0.4167 431DOPC H14X50361 11.253 1.461 5.800 -0.3779 1.5080 1.3107 431DOPC H14Y50362 11.431 1.432 5.827 0.1173 0.3472 0.2090 431DOPC C31550363 11.376 1.637 5.775 0.1217 0.1480 -0.8977 431DOPC H15X50364 11.298 1.685 5.712 -0.6975 0.5443 0.3881 431DOPC H15Y50365 11.473 1.662 5.726 0.7558 -2.3507 -1.0682 431DOPC C31650366 11.377 1.697 5.909 -0.3578 -0.4603 -0.3637 431DOPC H16X50367 11.269 1.707 5.931 -0.2760 0.8434 -0.4700 431DOPC H16Y50368 11.430 1.632 5.982 0.8027 1.5746 0.6934 431DOPC C31750369 11.436 1.844 5.919 -0.3600 0.0525 0.3969 431DOPC H17X50370 11.439 1.872 5.811 3.2227 0.6187 0.5330 431DOPC H17Y50371 11.380 1.924 5.971 1.2473 0.9486 0.8200 431DOPC C31850372 11.587 1.852 5.964 0.1432 0.1993 -0.7736 431DOPC H18X50373 11.609 1.792 6.055 1.6980 2.7393 0.6461 431DOPC H18Y50374 11.648 1.790 5.895 3.7136 0.9692 1.4479 431DOPC H18Z50375 11.626 1.956 5.965 -1.8825 0.9949 -0.1753 432DOPC N50376 10.292 2.348 4.546 0.1630 0.2441 -0.0480 432DOPC C1250377 10.202 2.363 4.666 0.1609 -0.0197 0.4705 432DOPC H12A50378 10.208 2.273 4.726 -4.7918 -0.4858 0.6343 432DOPC H12B50379 10.100 2.374 4.634 -0.7950 -0.3636 3.1261 432DOPC C1350380 10.241 2.435 4.438 -0.7088 0.5930 -0.7130 432DOPC H13A50381 10.162 2.383 4.387 -0.1386 -1.1895 0.1517 432DOPC H13B50382 10.199 2.522 4.487 -0.7983 -0.0425 0.3489 432DOPC H13C50383 10.314 2.446 4.359 -1.1800 0.6309 -1.1470 432DOPC C1450384 10.283 2.211 4.482 0.2668 -0.3947 0.1622 432DOPC H14A50385 10.181 2.189 4.458 0.5378 -1.3688 -0.1423 432DOPC H14B50386 10.348 2.210 4.396 -1.3388 1.5341 -1.1446 432DOPC H14C50387 10.319 2.131 4.545 -2.1481 -1.1565 0.6468 432DOPC C1550388 10.432 2.378 4.584 -0.6269 -0.1977 0.0452 432DOPC 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2.760 5.153 0.1714 -0.1083 -0.6169 432DOPC O2250407 9.883 2.688 5.071 0.0840 -0.1033 0.1793 432DOPC C2250408 9.838 2.827 5.249 0.4393 -0.6716 -0.1713 432DOPC H2R50409 9.732 2.797 5.239 -0.2050 0.4146 2.4636 432DOPC H2S50410 9.832 2.938 5.241 -0.3116 -0.7479 -0.7576 432DOPC C350411 10.295 2.705 5.145 1.0688 0.1808 -0.2183 432DOPC HX50412 10.328 2.810 5.152 0.5527 0.2609 4.2738 432DOPC HY50413 10.353 2.646 5.071 -1.2901 -4.1782 1.0490 432DOPC O3150414 10.310 2.652 5.273 -0.2364 -0.4085 -0.1458 432DOPC C3150415 10.324 2.520 5.286 0.1196 -0.3096 0.3897 432DOPC O3250416 10.358 2.445 5.195 0.3521 0.1326 -0.0204 432DOPC C3250417 10.266 2.485 5.428 -0.5781 0.9901 1.0898 432DOPC H2X50418 10.353 2.503 5.495 -1.1442 -1.0643 2.4769 432DOPC H2Y50419 10.190 2.564 5.446 -0.3911 2.6204 -3.8413 432DOPC C2350420 9.873 2.802 5.397 0.1328 -0.8039 -0.0491 432DOPC H3R50421 9.905 2.905 5.424 0.6222 -0.4163 -1.9481 432DOPC H3S50422 9.954 2.728 5.413 2.4494 1.6426 0.1345 432DOPC C2450423 9.755 2.763 5.489 0.1762 -0.2845 0.4891 432DOPC H4R50424 9.726 2.659 5.465 -0.5079 -0.1299 0.6055 432DOPC H4S50425 9.656 2.814 5.481 -0.0424 -0.6715 0.7049 432DOPC C2550426 9.792 2.784 5.637 0.6825 0.3181 -0.0057 432DOPC H5R50427 9.748 2.881 5.667 1.6456 0.4343 1.1136 432DOPC H5S50428 9.900 2.782 5.663 1.4200 -0.1556 -2.8260 432DOPC C2650429 9.732 2.664 5.717 1.0301 0.0118 0.6551 432DOPC H6R50430 9.740 2.563 5.669 0.0812 -1.2328 2.9678 432DOPC H6S50431 9.623 2.686 5.729 1.1798 -0.1067 2.4376 432DOPC C2750432 9.785 2.652 5.860 -0.0062 0.1726 0.0344 432DOPC H7R50433 9.781 2.749 5.915 3.1548 0.4720 -0.0446 432DOPC H7S50434 9.892 2.624 5.855 0.8454 2.7048 1.6687 432DOPC C2850435 9.720 2.533 5.928 0.7315 -0.1161 0.7032 432DOPC H8R50436 9.730 2.444 5.863 -0.9459 1.6789 -2.2317 432DOPC H8S50437 9.610 2.552 5.929 0.4752 -1.5191 1.6623 432DOPC C2950438 9.780 2.507 6.062 -0.1680 0.7178 0.7598 432DOPC H9R50439 9.868 2.569 6.088 -0.4586 0.9912 1.1010 432DOPC C21050440 9.726 2.419 6.150 0.6876 -0.1926 -0.1655 432DOPC H10R50441 9.780 2.399 6.243 0.7326 -1.8031 -0.5133 432DOPC C21150442 9.592 2.346 6.140 0.3509 -0.0838 -0.0107 432DOPC H11R50443 9.600 2.271 6.059 0.6079 1.3067 -1.3086 432DOPC H11S50444 9.515 2.424 6.122 -0.2746 -0.3477 1.3784 432DOPC C21250445 9.550 2.292 6.276 0.2605 0.2163 0.7550 432DOPC H12R50446 9.442 2.268 6.278 0.1898 0.3524 -0.3728 432DOPC H12S50447 9.568 2.369 6.354 -0.7954 0.4831 0.7585 432DOPC C21350448 9.622 2.171 6.331 0.8317 -0.3782 -0.2542 432DOPC H13R50449 9.726 2.169 6.292 1.1875 1.8393 0.4373 432DOPC H13S50450 9.574 2.074 6.305 1.4851 -0.6715 -0.3871 432DOPC C21450451 9.634 2.171 6.488 0.0774 0.1083 0.5081 432DOPC H14R50452 9.695 2.260 6.512 0.3459 -0.3145 1.4351 432DOPC H14S50453 9.692 2.077 6.498 1.2388 0.9617 2.2018 432DOPC C21550454 9.503 2.163 6.553 -0.3714 0.3414 0.0993 432DOPC H15R50455 9.433 2.152 6.468 -0.2636 1.5465 -0.1706 432DOPC H15S50456 9.471 2.259 6.599 -0.0024 0.8852 -0.7356 432DOPC C21650457 9.478 2.053 6.661 0.4491 -0.1544 -0.4545 432DOPC H16R50458 9.554 2.050 6.743 -0.1020 1.5556 0.1469 432DOPC H16S50459 9.489 1.961 6.599 -2.0781 -0.4959 -0.4830 432DOPC C21750460 9.336 2.057 6.718 0.3183 -0.1860 0.4854 432DOPC H17R50461 9.271 2.060 6.628 1.3771 0.5129 -0.2723 432DOPC H17S50462 9.332 2.155 6.770 -1.5039 0.0271 0.0164 432DOPC C21850463 9.295 1.933 6.802 0.3060 0.0081 -0.5375 432DOPC H18R50464 9.331 1.836 6.760 -1.2615 0.2477 -2.5966 432DOPC H18S50465 9.185 1.940 6.814 0.3473 -0.2330 0.0298 432DOPC H18T50466 9.337 1.937 6.905 2.0990 -0.9285 -1.1838 432DOPC C3350467 10.215 2.345 5.458 -0.6990 0.1715 0.5092 432DOPC H3X50468 10.278 2.273 5.401 -1.2791 0.1968 -0.1762 432DOPC H3Y50469 10.115 2.325 5.413 -0.0082 -0.3756 -0.8610 432DOPC C3450470 10.208 2.311 5.601 1.1258 -0.3968 0.1392 432DOPC H4X50471 10.309 2.327 5.646 0.3383 -1.8974 2.6915 432DOPC H4Y50472 10.169 2.208 5.614 -1.5379 0.6922 1.3522 432DOPC C3550473 10.104 2.409 5.674 0.3343 -0.3452 -0.1631 432DOPC H5X50474 10.011 2.388 5.617 0.1218 -0.0632 0.0791 432DOPC H5Y50475 10.149 2.511 5.670 -0.1623 -0.1248 -0.1674 432DOPC C3650476 10.085 2.373 5.827 0.5001 0.1502 0.1286 432DOPC H6X50477 9.991 2.425 5.854 -0.6922 -1.0001 -1.6207 432DOPC H6Y50478 10.056 2.266 5.822 -1.6203 0.5521 2.1751 432DOPC C3750479 10.207 2.398 5.912 -0.2333 -0.0999 -0.1639 432DOPC H7X50480 10.287 2.324 5.896 0.5024 0.4403 0.8869 432DOPC H7Y50481 10.243 2.503 5.900 0.5651 -0.3746 -0.1917 432DOPC C3850482 10.158 2.396 6.062 0.3287 0.7559 0.1780 432DOPC H8X50483 10.086 2.312 6.071 -0.7587 1.4762 -1.3255 432DOPC H8Y50484 10.097 2.489 6.069 -1.1675 -0.0961 -1.0255 432DOPC C3950485 10.257 2.393 6.169 -0.3086 0.5469 0.2934 432DOPC H9X50486 10.293 2.293 6.200 0.1983 0.6094 -0.0694 432DOPC C31050487 10.322 2.500 6.230 -0.0676 0.1209 1.2570 432DOPC H10X50488 10.403 2.485 6.303 -0.8169 0.3760 2.1675 432DOPC C31150489 10.302 2.642 6.197 0.1564 0.0391 0.0898 432DOPC H11X50490 10.267 2.661 6.093 -0.1245 3.9034 0.7649 432DOPC H11Y50491 10.404 2.685 6.206 0.4231 -0.5919 0.1999 432DOPC C31250492 10.215 2.740 6.279 -0.2848 -0.0247 -0.1768 432DOPC H12X50493 10.119 2.689 6.302 -1.1471 1.8005 0.3945 432DOPC H12Y50494 10.208 2.830 6.214 1.8376 -1.0554 -1.9501 432DOPC C31350495 10.267 2.770 6.419 0.0293 0.1724 -0.4188 432DOPC H13X50496 10.210 2.859 6.454 1.5857 0.7406 0.7681 432DOPC H13Y50497 10.241 2.687 6.488 0.1986 0.6868 0.2801 432DOPC C31450498 10.419 2.794 6.440 -0.0414 0.0927 -0.1219 432DOPC H14X50499 10.467 2.695 6.458 -0.1880 0.6941 4.9425 432DOPC H14Y50500 10.457 2.850 6.352 -0.2669 -0.2585 -0.4506 432DOPC C31550501 10.460 2.859 6.573 0.1864 -0.5605 -0.5395 432DOPC H15X50502 10.402 2.955 6.574 -0.1728 -0.7701 -0.9014 432DOPC H15Y50503 10.565 2.893 6.564 0.1722 0.3532 1.9388 432DOPC C31650504 10.429 2.789 6.706 -0.5988 -0.1313 -0.0600 432DOPC H16X50505 10.469 2.848 6.791 0.0368 -0.5841 -0.0354 432DOPC H16Y50506 10.318 2.788 6.715 -0.9772 2.9334 -2.5085 432DOPC C31750507 10.504 2.651 6.733 0.5231 -1.0679 -0.3227 432DOPC H17X50508 10.472 2.588 6.648 -0.4932 -2.3309 0.9485 432DOPC H17Y50509 10.615 2.656 6.726 0.4933 0.2094 -0.1662 432DOPC C31850510 10.459 2.600 6.870 -0.2580 -0.4126 -0.5546 432DOPC H18X50511 10.350 2.580 6.871 -0.6198 1.2445 1.5942 432DOPC H18Y50512 10.511 2.504 6.892 1.2658 -0.0154 -2.2449 432DOPC H18Z50513 10.477 2.666 6.958 1.1416 -1.2784 -0.1561 433DOPC N50514 4.106 11.143 5.031 0.3182 -0.3945 0.5942 433DOPC C1250515 4.202 11.036 5.069 -0.1404 0.2896 0.1138 433DOPC H12A50516 4.245 11.055 5.166 -0.8970 2.8265 0.0444 433DOPC H12B50517 4.293 11.046 5.012 1.3855 0.3468 2.4370 433DOPC C1350518 4.168 11.278 5.054 -0.0754 0.8367 -0.2795 433DOPC H13A50519 4.243 11.304 4.981 -1.5276 1.6786 -1.5324 433DOPC H13B50520 4.089 11.346 5.027 0.6147 1.0316 -1.9058 433DOPC H13C50521 4.194 11.293 5.158 0.3944 2.3981 -0.5962 433DOPC C1450522 3.984 11.132 5.119 0.0974 -0.0724 -0.9341 433DOPC H14A50523 4.017 11.132 5.221 1.2279 -0.2737 -1.2795 433DOPC H14B50524 3.921 11.217 5.099 2.1913 0.9304 -3.9669 433DOPC H14C50525 3.931 11.038 5.104 2.5727 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433DOPC H3S50560 4.134 10.498 5.377 0.3535 2.1797 0.3656 433DOPC C2450561 4.254 10.502 5.556 -0.6440 -0.3556 -0.4420 433DOPC H4R50562 4.259 10.611 5.575 -0.0443 -0.7150 1.6416 433DOPC H4S50563 4.346 10.450 5.589 0.1721 1.2481 -0.0768 433DOPC C2550564 4.141 10.440 5.632 0.4201 0.2385 0.5469 433DOPC H5R50565 4.141 10.337 5.592 -0.4332 0.8121 -1.0143 433DOPC H5S50566 4.043 10.489 5.614 0.3869 -0.4089 -1.1758 433DOPC C2650567 4.169 10.454 5.780 0.1572 -0.0492 -0.0355 433DOPC H6R50568 4.170 10.562 5.805 1.2319 -0.6187 2.8417 433DOPC H6S50569 4.267 10.409 5.808 0.0459 0.3875 1.1206 433DOPC C2750570 4.068 10.387 5.878 -0.7087 -0.5248 0.1804 433DOPC H7R50571 4.052 10.279 5.858 -0.9478 -0.5940 0.7098 433DOPC H7S50572 3.968 10.432 5.857 -0.3571 0.2240 0.1039 433DOPC C2850573 4.087 10.404 6.027 0.2449 0.5412 -0.4795 433DOPC H8R50574 3.995 10.371 6.081 0.4799 -0.9429 -0.9557 433DOPC H8S50575 4.092 10.511 6.057 0.7805 1.3189 -3.0492 433DOPC C2950576 4.206 10.340 6.096 -0.2147 0.2188 0.6481 433DOPC 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1.294 9.418 6.496 0.2974 -0.3922 0.3289 435DOPC H15R50869 1.349 9.324 6.474 -0.9753 -0.7093 -1.8263 435DOPC H15S50870 1.196 9.384 6.536 1.4409 -1.6210 2.2380 435DOPC C21650871 1.365 9.476 6.622 -0.5886 0.0690 0.2752 435DOPC H16R50872 1.462 9.529 6.608 -1.3143 1.2370 -0.4360 435DOPC H16S50873 1.390 9.393 6.692 1.6684 0.4770 0.0439 435DOPC C21750874 1.277 9.558 6.717 -0.3281 0.4032 0.4006 435DOPC H17R50875 1.201 9.615 6.659 -1.0155 0.7206 1.5809 435DOPC H17S50876 1.336 9.618 6.789 2.0392 -1.8254 0.4555 435DOPC C21850877 1.184 9.466 6.796 -0.1459 0.0508 -0.9580 435DOPC H18R50878 1.127 9.529 6.868 0.8139 0.8482 -0.8719 435DOPC H18S50879 1.244 9.390 6.851 -2.3721 -0.9073 0.3001 435DOPC H18T50880 1.117 9.410 6.727 -0.9470 -1.7495 1.1649 435DOPC C3350881 2.117 8.869 5.235 -0.4277 0.1199 -0.3304 435DOPC H3X50882 2.128 8.796 5.318 -1.2277 1.1976 0.7566 435DOPC H3Y50883 2.018 8.919 5.242 -1.7131 -1.8057 -3.0117 435DOPC C3450884 2.236 8.973 5.238 0.2811 0.6260 0.0397 435DOPC H4X50885 2.236 9.042 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0.9862 436DOPC H8R50988 1.864 11.420 5.689 -0.4199 -0.4700 1.5577 436DOPC H8S50989 1.773 11.562 5.631 -0.0253 0.7253 -0.2417 436DOPC C2950990 1.995 11.584 5.641 -0.8516 -0.0784 -1.0041 436DOPC H9R50991 2.018 11.669 5.576 0.6828 1.1841 1.0910 436DOPC C21050992 2.093 11.552 5.733 -0.6547 -0.0610 0.7561 436DOPC H10R50993 2.174 11.625 5.745 0.2719 -0.5579 -1.7972 436DOPC C21150994 2.112 11.431 5.819 0.0913 0.1390 -0.5341 436DOPC H11R50995 2.206 11.381 5.788 0.8454 0.3750 1.2234 436DOPC H11S50996 2.024 11.363 5.811 1.4279 -1.4362 -3.0265 436DOPC C21250997 2.130 11.455 5.966 -0.0267 0.5174 -0.5247 436DOPC H12R50998 2.055 11.530 5.998 -0.4295 0.2108 -0.7486 436DOPC H12S50999 2.227 11.508 5.975 0.7604 -0.7187 -1.4099 436DOPC C21351000 2.131 11.336 6.059 -0.0757 -0.6715 0.0326 436DOPC H13R51001 2.177 11.246 6.012 1.9545 0.8714 -1.1355 436DOPC H13S51002 2.032 11.299 6.094 1.1372 -0.9014 3.7181 436DOPC C21451003 2.218 11.356 6.179 -0.6032 0.1317 -0.2744 436DOPC H14R51004 2.181 11.442 6.239 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6.011 -1.2742 0.0091 3.5561 443DOPC C3751997 3.088 11.179 6.065 -0.3969 0.9779 0.5016 443DOPC H7X51998 3.012 11.260 6.059 0.2642 1.6960 1.4597 443DOPC H7Y51999 3.043 11.082 6.036 -0.4850 0.7921 1.2358 443DOPC C3852000 3.133 11.161 6.207 -0.6535 0.5411 -0.1931 443DOPC H8X52001 3.225 11.102 6.190 -2.1136 -2.0099 0.3671 443DOPC H8Y52002 3.062 11.107 6.273 1.0615 -0.1008 1.1958 443DOPC C3952003 3.162 11.290 6.273 -0.6505 0.2148 0.7781 443DOPC H9X52004 3.134 11.376 6.210 2.1988 -1.3360 -2.9993 443DOPC C31052005 3.253 11.297 6.368 0.4962 0.9036 0.5132 443DOPC H10X52006 3.252 11.394 6.418 -0.7171 0.2642 1.8107 443DOPC C31152007 3.326 11.183 6.433 0.7102 -0.4753 0.3515 443DOPC H11X52008 3.422 11.164 6.379 -0.4602 0.2481 -2.1214 443DOPC H11Y52009 3.279 11.084 6.417 1.0627 -0.8426 1.5283 443DOPC C31252010 3.342 11.206 6.586 -0.1448 0.1997 0.7699 443DOPC H12X52011 3.254 11.159 6.635 -1.2699 3.1155 1.7573 443DOPC H12Y52012 3.337 11.314 6.614 1.2897 0.0760 1.6459 443DOPC C31352013 3.467 11.148 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11.490 3.856 4.584 0.5896 -0.6055 -0.2081 452DOPC H12A53138 11.526 3.764 4.541 1.2408 -1.5921 2.3161 452DOPC H12B53139 11.483 3.927 4.502 -1.3482 1.2610 1.4312 452DOPC C1353140 11.624 4.046 4.695 0.1822 0.5355 -0.0344 452DOPC H13A53141 11.606 4.107 4.608 -1.4203 -0.6475 -0.5822 452DOPC H13B53142 11.541 4.070 4.759 1.6873 -0.4965 2.4925 452DOPC H13C53143 11.716 4.077 4.743 1.7129 -1.1243 -1.7033 452DOPC C1453144 0.111 3.857 4.596 -0.0862 0.1635 0.1192 452DOPC H14A53145 0.193 3.901 4.650 0.3880 0.5452 -0.8950 452DOPC H14B53146 0.118 3.749 4.602 -1.8101 -0.2319 -3.1277 452DOPC H14C53147 0.115 3.883 4.492 -0.2200 -0.3987 -0.0342 452DOPC C1553148 11.612 3.830 4.798 0.0840 -0.3285 -0.4846 452DOPC H15A53149 11.530 3.862 4.861 1.0057 -0.2520 0.7337 452DOPC H15B53150 11.699 3.848 4.860 -1.4441 1.2729 1.3731 452DOPC H15C53151 11.593 3.725 4.783 0.5570 -0.5309 0.2788 452DOPC C1153152 11.354 3.842 4.650 -0.1967 -0.0654 0.4264 452DOPC H11A53153 11.276 3.855 4.572 1.1877 0.3820 -0.9227 452DOPC 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5.099 0.3197 0.0162 -0.1786 471DOPC O1455779 3.541 11.539 5.065 -0.3918 0.1343 0.3504 471DOPC O1255780 3.321 11.602 4.984 -0.6115 -0.1046 -0.1999 471DOPC O1155781 3.376 11.580 5.236 -0.5781 -0.0780 -0.1599 471DOPC C155782 3.441 11.477 5.313 -0.0087 -0.0976 0.1135 471DOPC HA55783 3.504 11.409 5.251 0.0449 -1.3137 1.4489 471DOPC HB55784 3.363 11.404 5.342 0.9328 -1.3682 -0.4516 471DOPC C255785 3.506 11.528 5.445 -0.2576 -0.4866 -0.2519 471DOPC HS55786 3.528 11.448 5.520 0.5124 -0.5661 -0.5498 471DOPC O2155787 3.430 0.005 5.503 -0.4145 -0.1102 0.4351 471DOPC C2155788 3.325 11.596 5.577 -0.0397 0.9255 0.0122 471DOPC O2255789 3.308 11.481 5.616 0.3730 0.3246 -0.1682 471DOPC C2255790 3.221 0.081 5.592 0.1563 -0.0630 -0.1098 471DOPC H2R55791 3.206 0.145 5.503 1.3594 1.5125 0.7562 471DOPC H2S55792 3.266 0.159 5.657 0.3293 0.9708 -1.4279 471DOPC C355793 3.646 11.593 5.427 0.4580 0.8376 0.4685 471DOPC HX55794 3.647 11.680 5.358 4.3753 0.0417 -0.7383 471DOPC HY55795 3.720 11.524 5.380 -0.5813 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471DOPC H6S55813 2.856 0.334 5.765 2.4003 2.2008 -0.8261 471DOPC C2755814 2.956 0.412 5.949 -0.0618 0.0445 -0.4753 471DOPC H7R55815 3.018 0.487 5.896 -0.2710 0.1694 -0.5416 471DOPC H7S55816 3.030 0.370 6.021 -0.3704 -0.3980 -0.4132 471DOPC C2855817 2.846 0.485 6.021 0.7338 -0.0601 0.5792 471DOPC H8R55818 2.777 0.503 5.935 -0.0438 -2.1519 0.6918 471DOPC H8S55819 2.881 0.586 6.050 0.5146 0.0082 0.6068 471DOPC C2955820 2.782 0.389 6.116 -0.1768 0.1894 0.3680 471DOPC H9R55821 2.731 0.310 6.060 -0.7721 1.1639 -0.5002 471DOPC C21055822 2.784 0.401 6.252 0.3756 -0.5748 -0.4979 471DOPC H10R55823 2.706 0.341 6.301 -0.5041 2.4224 2.1588 471DOPC C21155824 2.829 0.515 6.344 -0.0324 0.9599 -0.1032 471DOPC H11R55825 2.739 0.561 6.390 -1.4115 0.2470 -1.9702 471DOPC H11S55826 2.870 0.599 6.285 1.0308 0.8942 0.5113 471DOPC C21255827 2.912 0.459 6.469 -0.3029 0.5576 -0.9527 471DOPC H12R55828 3.006 0.412 6.433 -0.0477 -1.2917 1.7865 471DOPC H12S55829 2.864 0.375 6.524 -1.4599 1.7721 -0.0216 471DOPC 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489DOPC C31158355 10.991 11.243 6.211 0.3009 -0.1916 -0.1019 489DOPC H11X58356 11.004 11.352 6.195 -4.2452 0.4300 -1.0730 489DOPC H11Y58357 11.070 11.186 6.158 -0.7117 -1.0424 -0.7409 489DOPC C31258358 11.026 11.219 6.356 -0.1918 0.1372 -0.5579 489DOPC H12X58359 10.960 11.271 6.428 1.1119 -1.0137 1.5903 489DOPC H12Y58360 11.120 11.276 6.376 0.2820 -0.7669 -0.1400 489DOPC C31358361 11.044 11.072 6.390 -0.5776 0.6532 0.0029 489DOPC H13X58362 10.958 11.013 6.351 -1.1222 1.7861 -0.5771 489DOPC H13Y58363 11.133 11.039 6.333 -2.1273 0.2769 -2.3717 489DOPC C31458364 11.049 11.043 6.547 -0.0261 0.2056 0.8534 489DOPC H14X58365 11.104 11.132 6.585 0.3966 1.0128 -1.5217 489DOPC H14Y58366 10.940 11.055 6.566 -0.4332 -0.3707 -0.9212 489DOPC C31558367 11.099 10.917 6.607 -0.2577 -0.6640 -0.4858 489DOPC H15X58368 11.047 10.835 6.554 1.5616 -2.2686 0.0775 489DOPC H15Y58369 11.060 10.930 6.711 -0.6113 -1.1687 -0.5564 489DOPC C31658370 11.252 10.891 6.609 0.4497 0.1134 0.0595 489DOPC H16X58371 11.283 10.913 6.504 -0.0423 0.4323 -0.0256 489DOPC H16Y58372 11.299 10.970 6.672 -2.0023 0.8110 1.1294 489DOPC C31758373 11.273 10.747 6.639 0.0408 0.2205 -0.4886 489DOPC H17X58374 11.211 10.690 6.566 0.4611 -1.7528 0.6197 489DOPC H17Y58375 11.380 10.719 6.631 0.3725 0.1349 2.8400 489DOPC C31858376 11.225 10.711 6.780 -0.3309 -0.3550 -0.0624 489DOPC H18X58377 11.276 10.774 6.855 1.1058 -0.0173 -1.2617 489DOPC H18Y58378 11.115 10.715 6.788 -0.2898 0.6367 0.1549 489DOPC H18Z58379 11.261 10.608 6.801 -0.0188 -0.1995 0.1652 490DOPC N58380 10.941 0.354 4.407 0.4162 0.3051 -0.0355 490DOPC C1258381 10.910 0.293 4.542 0.5366 -0.0502 -0.5988 490DOPC H12A58382 10.986 0.217 4.556 -0.4626 -1.3102 -1.7653 490DOPC H12B58383 10.808 0.256 4.537 -0.0376 1.2908 0.3988 490DOPC C1358384 10.890 0.273 4.298 0.0169 0.0818 0.6128 490DOPC H13A58385 10.920 0.169 4.297 1.3101 0.3826 2.3198 490DOPC H13B58386 10.783 0.274 4.310 -0.1747 -1.7055 -0.4776 490DOPC H13C58387 10.899 0.299 4.193 -2.2650 -0.5364 0.2051 490DOPC C1458388 11.084 0.373 4.405 0.2122 0.0343 -0.4896 490DOPC H14A58389 11.114 0.433 4.320 -0.5510 0.5327 -0.4158 490DOPC H14B58390 11.120 0.413 4.499 1.3376 -2.3628 0.1816 490DOPC H14C58391 11.134 0.277 4.396 -1.1147 -0.6016 -1.4694 490DOPC C1558392 10.881 0.485 4.395 0.2477 0.0990 -0.3727 490DOPC H15A58393 10.918 0.552 4.471 -0.1066 -0.4256 0.2796 490DOPC H15B58394 10.773 0.481 4.399 0.2135 -0.1015 -1.1963 490DOPC H15C58395 10.903 0.527 4.298 1.3500 1.4643 0.4357 490DOPC C1158396 10.920 0.389 4.675 0.6103 -0.8329 -0.2204 490DOPC H11A58397 10.855 0.478 4.657 2.4285 0.2578 -1.7733 490DOPC H11B58398 10.884 0.327 4.759 1.2186 2.5106 2.7665 490DOPC P58399 11.160 0.351 4.770 0.0462 -0.0633 -0.2495 490DOPC O1358400 11.267 0.457 4.783 0.2277 0.5441 -0.7048 490DOPC O1458401 11.198 0.232 4.696 -0.4903 0.5347 -0.1117 490DOPC O1258402 11.050 0.438 4.696 0.7157 0.3237 0.0907 490DOPC O1158403 11.092 0.316 4.910 -0.3540 0.0826 -0.5571 490DOPC C158404 11.117 0.400 5.022 0.0079 -0.2704 0.2522 490DOPC HA58405 11.031 0.385 5.091 0.5769 -0.8502 0.8536 490DOPC HB58406 11.127 0.507 4.994 -0.5498 -0.7270 -1.8172 490DOPC C258407 11.241 0.360 5.095 -0.6409 -0.0112 0.0288 490DOPC HS58408 11.311 0.327 5.016 0.5374 -2.1507 1.8569 490DOPC O2158409 11.212 0.249 5.182 0.0351 0.3688 -0.0247 490DOPC C2158410 11.307 0.162 5.203 -0.0540 0.6659 -0.2247 490DOPC O2258411 11.419 0.164 5.149 0.8046 0.2138 -0.1757 490DOPC C2258412 11.276 0.055 5.311 -0.8090 0.4089 -0.0531 490DOPC H2R58413 11.373 0.031 5.359 -1.5056 -0.9608 0.7404 490DOPC H2S58414 11.224 -0.038 5.277 0.3723 -1.3544 2.6427 490DOPC C358415 11.315 0.467 5.176 0.3219 -0.0217 0.4252 490DOPC HX58416 11.317 0.566 5.127 -1.2412 0.7997 1.9295 490DOPC HY58417 11.423 0.449 5.191 1.0256 2.0763 -1.6237 490DOPC O3158418 11.246 0.494 5.296 -0.4381 0.2249 -0.5383 490DOPC C3158419 11.307 0.472 5.418 -0.3807 -0.3452 -0.5238 490DOPC O3258420 11.414 0.411 5.432 -0.9025 -0.0184 -0.5271 490DOPC C3258421 11.214 0.518 5.536 -0.6051 -0.0856 0.2875 490DOPC H2X58422 11.246 0.624 5.543 0.0041 0.0059 -2.6080 490DOPC H2Y58423 11.108 0.509 5.502 -1.0825 1.8384 1.1280 490DOPC C2358424 11.197 0.111 5.425 0.0476 0.4052 0.0515 490DOPC H3R58425 11.089 0.107 5.397 0.2400 -0.4771 -0.6328 490DOPC H3S58426 11.218 0.218 5.445 1.2651 0.2914 -0.5241 490DOPC C2458427 11.202 0.036 5.562 -0.7371 0.3601 0.6763 490DOPC H4R58428 11.183 -0.073 5.549 -0.1524 0.4881 -1.5462 490DOPC H4S58429 11.124 0.078 5.629 0.1971 -0.7275 2.5335 490DOPC C2558430 11.334 0.037 5.632 0.0055 0.1299 -0.7481 490DOPC H5R58431 11.348 0.140 5.672 0.6901 -0.2865 0.1156 490DOPC H5S58432 11.413 0.016 5.557 0.2770 -3.2643 0.3251 490DOPC C2658433 11.350 11.559 5.747 -0.6357 0.0419 -0.1904 490DOPC H6R58434 11.451 11.585 5.786 -0.0303 2.5604 -3.0755 490DOPC H6S58435 11.355 11.458 5.701 0.9356 -1.5978 3.1977 490DOPC C2758436 11.243 11.564 5.859 0.6089 -0.1390 -0.1902 490DOPC H7R58437 11.151 11.568 5.797 2.2450 2.6055 -2.7321 490DOPC H7S58438 11.239 11.651 5.927 -0.5471 -1.1956 1.1592 490DOPC C2858439 11.242 11.440 5.948 -0.0882 0.2644 -0.7133 490DOPC H8R58440 11.238 11.353 5.879 0.1264 -1.3715 1.2421 490DOPC H8S58441 11.152 11.440 6.014 -0.2221 -2.7409 -0.7442 490DOPC C2958442 11.366 11.429 6.029 -0.6582 -0.4442 0.6868 490DOPC H9R58443 11.445 11.370 5.979 1.2372 1.8829 0.7324 490DOPC C21058444 11.402 11.498 6.136 -0.0985 0.2029 0.1450 490DOPC H10R58445 11.491 11.470 6.194 -0.7059 0.9553 1.4795 490DOPC C21158446 11.309 -0.039 6.212 0.2593 -0.5765 0.0725 490DOPC H11R58447 11.208 -0.016 6.171 0.0171 -0.9764 0.4293 490DOPC H11S58448 11.351 0.063 6.220 -0.6925 -0.2588 1.4770 490DOPC C21258449 11.275 11.535 6.356 -0.5474 0.1458 -0.4337 490DOPC H12R58450 11.372 11.536 6.411 0.8740 -1.5611 -2.7482 490DOPC H12S58451 11.244 11.429 6.349 0.0320 -0.0869 0.3730 490DOPC C21358452 11.162 -0.007 6.437 -0.3180 0.1040 0.8716 490DOPC H13R58453 11.077 -0.008 6.365 0.8685 -1.4588 -0.6211 490DOPC H13S58454 11.214 0.091 6.437 0.4871 -0.3027 0.2935 490DOPC C21458455 11.128 11.553 6.567 -0.8107 -0.3763 0.4737 490DOPC H14R58456 11.209 11.552 6.643 -1.8846 1.2828 1.7160 490DOPC H14S58457 11.101 11.452 6.529 -2.0821 1.1048 -3.0105 490DOPC C21558458 11.001 -0.018 6.638 0.0119 0.2800 0.1183 490DOPC H15R58459 10.917 -0.001 6.567 -0.5348 2.6481 1.2389 490DOPC H15S58460 11.029 0.082 6.679 -0.5077 1.3676 -2.0295 490DOPC C21658461 10.947 11.509 6.742 0.5259 0.0440 0.5567 490DOPC H16R58462 11.031 11.457 6.793 -1.0311 -0.4244 2.8192 490DOPC H16S58463 10.896 11.431 6.680 -0.6323 -0.3709 1.9781 490DOPC C21758464 10.844 11.558 6.843 -0.0161 0.0676 0.0926 490DOPC H17R58465 10.783 11.471 6.872 -0.9298 0.5084 -0.4617 490DOPC H17S58466 10.771 11.626 6.794 2.4388 4.2623 1.7195 490DOPC C21858467 10.908 -0.007 6.966 0.8065 -0.2830 -0.7055 490DOPC H18R58468 10.958 -0.080 7.033 2.5268 -0.1277 -1.7495 490DOPC H18S58469 10.834 0.045 7.030 -0.0119 -0.7133 -1.2794 490DOPC H18T58470 10.989 0.065 6.941 0.5435 0.2962 0.0937 490DOPC C3358471 11.231 0.440 5.661 0.3266 0.0090 0.0849 490DOPC H3X58472 11.336 0.416 5.688 -0.5375 -0.7876 3.1674 490DOPC H3Y58473 11.191 0.339 5.637 -0.9163 0.3752 0.5251 490DOPC C3458474 11.160 0.508 5.784 0.0127 0.0334 0.6771 490DOPC H4X58475 11.055 0.537 5.763 0.5935 0.5487 -1.8219 490DOPC H4Y58476 11.215 0.602 5.807 -1.9052 1.5623 -0.6870 490DOPC C3558477 11.141 0.419 5.911 -0.1614 -0.4728 -0.1187 490DOPC H5X58478 11.232 0.361 5.939 -0.6030 -0.7801 0.6930 490DOPC H5Y58479 11.061 0.346 5.888 -1.4209 0.5616 0.8752 490DOPC C3658480 11.090 0.504 6.034 -0.0534 0.1823 -0.0634 490DOPC H6X58481 11.170 0.578 6.054 0.5712 0.3758 -2.8910 490DOPC H6Y58482 11.004 0.564 5.997 -0.5883 -0.6148 -0.1287 490DOPC C3758483 11.056 0.417 6.155 0.6683 1.0069 0.2280 490DOPC H7X58484 10.995 0.334 6.114 1.5005 0.2518 0.4912 490DOPC H7Y58485 11.146 0.367 6.197 1.0917 -0.1934 -1.9852 490DOPC C3858486 10.972 0.489 6.260 0.0179 0.5004 -0.4451 490DOPC H8X58487 11.025 0.579 6.299 -0.3067 1.0501 -1.2424 490DOPC H8Y58488 10.962 0.421 6.347 -1.0907 1.1160 -0.0797 490DOPC C3958489 10.832 0.527 6.218 0.4486 -0.0712 -0.9239 490DOPC H9X58490 10.815 0.632 6.189 0.7518 -0.0611 -1.0659 490DOPC C31058491 10.725 0.446 6.231 1.2179 0.7930 -0.0168 490DOPC H10X58492 10.628 0.480 6.193 -0.6774 -3.0415 0.8780 490DOPC C31158493 10.725 0.298 6.274 -0.0678 -0.0660 0.6157 490DOPC H11X58494 10.664 0.282 6.365 0.3907 -0.2128 0.8989 490DOPC H11Y58495 10.824 0.260 6.308 0.0441 -0.4234 -0.0916 490DOPC C31258496 10.672 0.205 6.157 0.1056 -0.2066 0.0661 490DOPC H12X58497 10.746 0.207 6.075 -0.1792 1.3053 -0.1795 490DOPC H12Y58498 10.573 0.246 6.127 1.1793 2.3323 -0.2345 490DOPC C31358499 10.668 0.055 6.192 0.1745 -0.9769 0.3803 490DOPC H13X58500 10.636 0.007 6.098 -0.2986 1.2624 -0.6702 490DOPC H13Y58501 10.759 0.007 6.234 1.2351 0.5122 -0.1334 490DOPC C31458502 10.558 0.010 6.294 -0.3252 1.0099 -0.2613 490DOPC H14X58503 10.586 0.064 6.388 3.6002 0.9875 -1.2232 490DOPC H14Y58504 10.454 0.034 6.263 -0.9958 0.3727 1.3699 490DOPC C31558505 10.563 11.489 6.341 -0.2601 0.0010 -0.2416 490DOPC H15X58506 10.575 11.425 6.251 0.9021 0.5261 -0.4772 490DOPC H15Y58507 10.465 11.465 6.388 -1.1793 2.4596 -0.7459 490DOPC C31658508 10.677 11.457 6.436 0.0249 -0.3602 0.6540 490DOPC H16X58509 10.767 11.446 6.372 0.8126 -0.8550 1.7956 490DOPC H16Y58510 10.710 11.535 6.507 -0.3584 -0.4743 0.9633 490DOPC C31758511 10.644 11.328 6.516 0.2759 0.3053 0.2776 490DOPC H17X58512 10.603 11.246 6.453 1.8294 -1.1104 1.0268 490DOPC H17Y58513 10.745 11.294 6.548 0.9892 1.4609 -0.6619 490DOPC C31858514 10.550 11.359 6.632 -0.6115 -0.0625 -0.2914 490DOPC H18X58515 10.529 11.267 6.691 0.0086 -0.4406 -0.6483 490DOPC H18Y58516 10.601 11.431 6.699 1.4407 -2.6562 1.1392 490DOPC H18Z58517 10.458 11.404 6.589 1.4597 1.9998 -2.9161 491SOD SOD58518 7.437 10.917 4.837 0.3510 0.3335 -0.0823 492SOD SOD58519 4.716 0.688 4.210 -0.1085 0.1838 0.1505 493SOD SOD58520 9.420 2.813 12.094 -0.0267 0.4791 -0.2408 494SOD SOD58521 0.995 10.307 4.754 0.0832 0.6034 0.3559 495SOD SOD58522 4.506 9.750 13.134 0.3343 0.0335 -0.2609 496SOD SOD58523 4.225 4.285 0.655 0.2005 -0.2408 0.2885 497SOD SOD58524 9.213 5.876 10.905 -0.2734 0.1686 0.2864 498SOD SOD58525 8.603 9.777 10.355 0.0496 0.1838 0.2186 499SOD SOD58526 0.196 4.722 10.468 -0.3253 0.3919 -0.6467 500SOD SOD58527 0.523 4.047 3.891 0.1528 0.0092 0.4828 501SOD SOD58528 6.058 10.774 0.896 -0.3022 0.1467 0.2687 502SOD SOD58529 1.937 11.231 13.201 0.0994 1.2562 -0.2424 503SOD SOD58530 6.739 2.877 4.366 -0.3254 -0.6937 -0.6279 504SOD SOD58531 3.166 4.756 10.065 -0.2160 -0.2157 -0.3373 505SOD SOD58532 4.655 9.873 10.236 0.1412 0.2487 -0.3430 506SOD SOD58533 1.306 6.545 2.696 -0.1815 -0.0208 0.3511 507SOD SOD58534 5.412 4.782 0.204 0.1816 -1.1563 -0.6977 508SOD SOD58535 8.503 0.103 10.504 -0.1463 0.1492 0.0658 509SOD SOD58536 6.156 1.629 1.006 0.4554 0.1339 0.1883 510SOD SOD58537 2.055 3.341 11.548 0.0211 -0.1674 0.1132 511SOD SOD58538 2.719 4.234 3.593 -0.2222 0.3876 0.2945 512SOD SOD58539 4.811 8.570 12.047 0.0420 -0.2254 0.8505 513SOD SOD58540 2.991 0.037 11.501 0.0614 0.4081 -0.2198 514SOD SOD58541 11.178 9.503 0.612 0.0357 -0.1735 -0.0368 515SOD SOD58542 10.930 4.897 9.327 -0.4510 0.7420 -0.3374 516SOD SOD58543 2.959 9.982 3.589 0.2404 -0.4857 0.3621 517SOD SOD58544 10.109 8.272 4.091 0.2865 -0.4240 0.3256 518SOD SOD58545 0.204 5.929 0.861 0.2828 0.2218 -0.5061 519SOD SOD58546 0.608 3.798 1.606 0.1051 0.4669 0.4545 520SOD SOD58547 2.157 5.114 9.800 -0.1123 0.6254 0.1015 521SOD SOD58548 7.077 10.829 2.739 0.3160 0.0374 -0.0150 522SOD SOD58549 1.393 5.456 3.563 -0.0905 0.3091 -0.1490 523SOD SOD58550 10.459 10.175 2.169 -0.3670 0.3002 0.2539 524SOD SOD58551 2.635 1.799 10.173 0.4068 0.2458 -0.3294 525SOD SOD58552 9.202 9.532 1.559 0.3284 -0.2298 -0.6585 526SOD SOD58553 8.194 10.722 12.577 -0.5790 0.3468 0.2334 527SOD SOD58554 6.302 4.206 2.424 0.5881 -0.2115 0.2055 528SOD SOD58555 7.634 6.414 0.712 -0.0900 0.2251 -0.1309 529SOD SOD58556 6.256 3.035 11.219 -0.4183 0.1161 -0.2083 530SOD SOD58557 10.236 4.039 2.239 0.0224 -0.0584 0.5266 531SOD SOD58558 7.546 1.163 10.792 0.4126 -0.0520 0.2655 532SOD SOD58559 9.561 4.634 4.049 -0.4259 -0.0601 -0.3401 533SOD SOD58560 11.302 8.098 13.221 0.1881 0.2759 -0.0562 534SOD SOD58561 7.203 5.358 4.214 -0.7543 -0.0702 -0.4900 535SOD SOD58562 8.518 0.732 0.312 0.2456 0.1967 0.4265 536SOD SOD58563 4.580 4.462 1.973 0.3207 -0.0402 -0.2965 537SOD SOD58564 10.248 7.897 10.934 0.5798 0.3151 -0.0547 538SOD SOD58565 8.699 6.793 0.058 -0.5352 0.2148 0.0803 539SOD SOD58566 9.173 2.343 9.916 -0.3076 0.2287 0.1664 540SOD SOD58567 0.693 6.416 12.070 -0.1597 0.0561 0.3215 541SOD SOD58568 4.465 6.587 9.573 -0.3086 -0.9640 0.0118 542SOD SOD58569 9.743 0.909 9.042 0.1893 -0.1049 -0.0988 543SOD SOD58570 5.723 6.440 3.780 -0.0073 -0.6424 0.2162 544SOD SOD58571 4.093 0.726 1.566 0.0734 -0.2094 -0.1168 545SOD SOD58572 3.826 7.058 0.714 -0.1529 0.1965 0.0285 546SOD SOD58573 4.592 10.596 3.867 0.0807 -0.0448 -0.0143 547SOD SOD58574 6.352 6.971 1.889 -0.0561 -0.3898 0.1294 548SOD SOD58575 6.485 1.866 2.790 -0.2006 0.2979 0.2499 549SOD SOD58576 9.279 1.122 0.519 -0.6612 0.2686 -0.0716 550SOD SOD58577 1.067 3.430 0.147 0.9573 -0.2166 -0.4151 551SOD SOD58578 3.887 8.956 10.687 -0.4017 -0.2609 0.0420 552SOD SOD58579 1.293 5.872 1.174 0.2581 0.2675 0.0669 553SOD SOD58580 8.558 5.880 3.069 0.1926 0.0210 0.3674 554SOD SOD58581 11.540 3.482 3.496 0.0801 -0.3229 0.2366 555SOD SOD58582 3.881 2.377 11.903 0.1802 -0.3790 -0.0430 556SOD SOD58583 3.994 8.804 1.471 -0.4048 0.5446 -0.0352 557SOD SOD58584 10.369 9.227 4.139 -0.0727 0.4852 -0.1689 558SOD SOD58585 1.390 9.988 11.900 0.0449 -0.0633 -0.0291 559SOD SOD58586 2.759 5.776 0.524 0.0038 0.6920 0.0540 560SOD SOD58587 8.048 2.225 3.879 0.1485 -0.3085 0.1775 561SOD SOD58588 2.032 11.095 2.223 0.0795 -0.2033 -0.4164 562SOD SOD58589 0.678 8.451 11.949 -0.1177 0.4745 0.1990 563SOD SOD58590 11.573 4.084 1.027 -0.1767 0.3175 -0.3985 564SOD SOD58591 3.283 10.315 13.165 -0.3805 0.1050 -0.5128 565SOD SOD58592 2.615 9.313 9.817 -0.0260 0.0330 0.5016 566SOD SOD58593 5.340 4.228 10.398 0.2685 0.1613 0.1392 567SOD SOD58594 5.245 8.776 10.248 0.1436 0.3729 -0.4560 568SOD SOD58595 5.986 10.673 11.753 0.2052 0.2536 0.4595 569SOD SOD58596 6.530 1.577 2.370 0.1997 0.2620 0.0299 570SOD SOD58597 10.759 2.614 11.098 -0.7038 0.3756 0.1156 571SOD SOD58598 4.495 3.592 0.037 0.4394 0.3310 0.0738 572SOD SOD58599 8.000 8.130 8.637 0.2971 0.5419 -0.1638 573SOD SOD58600 4.590 0.934 13.569 0.3269 0.1616 0.1490 574SOD SOD58601 6.098 2.681 12.277 0.3231 0.6924 -0.3500 575SOD SOD58602 7.957 11.471 10.243 -0.0773 0.2199 0.0390 576SOD SOD58603 2.111 8.921 0.044 -0.4535 -0.0755 0.2000 577SOD SOD58604 9.070 1.836 3.078 0.2801 0.0047 0.1060 578SOD SOD58605 5.718 4.058 11.136 -0.1142 -0.2018 0.1211 579SOD SOD58606 0.881 7.065 0.826 0.5218 -0.3351 0.3951 580SOD SOD58607 9.234 5.196 9.342 -0.2198 -0.1933 -0.2480 581SOD SOD58608 4.706 2.442 1.033 0.2394 -0.5757 -0.4253 582SOD SOD58609 9.694 7.323 12.737 -0.5511 0.2598 -0.0277 583SOD SOD58610 9.448 11.210 12.055 0.4900 -0.0738 0.2000 584SOD SOD58611 10.455 6.676 4.592 -0.0558 0.3746 -0.1653 585SOD SOD58612 9.742 5.198 10.595 -0.4252 -0.3577 0.3915 586SOD SOD58613 9.548 3.273 1.160 0.1562 0.3451 0.9014 587SOD SOD58614 0.123 6.846 4.654 0.0864 -0.2023 -0.2935 588SOD SOD58615 7.608 0.795 3.081 -0.3793 -0.7611 0.1402 589SOD SOD58616 0.086 8.172 11.401 0.0865 -0.0254 -0.4066 590SOD SOD58617 2.262 11.138 1.047 0.3183 -0.0610 -0.6281 591SOD SOD58618 1.731 6.271 9.507 -0.2236 0.2350 -0.3519 592SOD SOD58619 9.505 9.308 1.010 0.1545 0.1610 0.0877 593SOD SOD58620 6.595 7.937 8.565 0.1910 0.2194 -0.2416 594SOD SOD58621 4.568 1.250 11.930 0.0336 0.0431 -0.2069 595SOD SOD58622 2.930 4.919 13.445 0.6378 -0.2154 -0.0892 596SOD SOD58623 5.579 5.815 0.640 0.1641 0.8894 -0.1544 597SOD SOD58624 2.379 3.118 2.536 -0.3081 0.6060 0.2814 598SOD SOD58625 9.670 10.361 4.486 -0.1966 -0.2506 -0.5138 599SOD SOD58626 1.287 11.487 10.906 0.6502 -0.2029 -0.1915 600SOD SOD58627 7.848 9.879 2.042 -0.0817 -0.3614 -0.1952 601SOD SOD58628 0.353 11.112 1.397 -0.5184 -0.2676 -0.2173 602SOD SOD58629 0.629 1.735 8.669 0.2140 -0.3631 0.3718 603SOD SOD58630 2.722 6.859 11.932 0.7336 -0.0591 0.2073 604SOD SOD58631 10.575 0.184 0.981 -0.1398 -0.4787 -0.2043 605SOD SOD58632 11.189 2.666 10.477 0.5312 0.2084 -0.3184 606SOD SOD58633 8.715 9.830 11.368 0.4216 -0.6456 0.2036 607SOD SOD58634 3.350 2.694 0.698 0.4893 0.0247 0.0238 608SOD SOD58635 1.657 9.625 1.443 0.0115 -0.0438 0.6590 609SOD SOD58636 0.025 3.624 8.853 -0.4061 -0.4146 0.4004 610CLA CLA58637 4.685 1.602 0.196 0.1603 0.0803 -0.4770 611CLA CLA58638 9.263 10.837 12.845 0.0963 -0.1770 -0.0982 612CLA CLA58639 8.710 8.474 10.725 0.6013 -0.2433 -0.1599 613CLA CLA58640 0.719 3.239 0.525 0.4640 -0.0788 -0.0915 614CLA CLA58641 7.666 1.047 11.219 0.1399 0.1069 0.1079 615CLA CLA58642 8.849 1.731 10.510 -0.0353 0.5700 -0.7969 616CLA CLA58643 10.330 8.367 4.180 -0.1790 -0.4246 -0.1634 617CLA CLA58644 3.290 9.287 10.234 0.1805 -0.0557 -0.3115 618CLA CLA58645 9.917 10.859 9.290 0.1005 0.1956 -0.1722 619CLA CLA58646 6.821 2.961 3.877 0.2024 0.1029 -0.1610 620CLA CLA58647 5.308 4.321 13.152 -0.1260 0.1173 -0.1868 621CLA CLA58648 0.967 11.511 1.856 0.0497 -0.2213 -0.4693 622CLA CLA58649 9.917 0.743 0.745 0.1973 -0.0761 -0.0161 623CLA CLA58650 11.107 4.628 0.633 0.1405 0.0390 0.0108 624CLA CLA58651 6.994 11.482 2.542 -0.0267 0.0795 0.2203 625CLA CLA58652 5.982 6.624 9.533 -0.0344 -0.2980 0.5126 626CLA CLA58653 10.075 2.939 10.550 0.0182 0.1981 -0.0991 627CLA CLA58654 1.540 0.144 10.675 -0.5328 0.5549 0.2796 628CLA CLA58655 9.705 11.613 3.622 0.0007 -0.2337 0.0559 629CLA CLA58656 5.545 1.705 11.268 -0.1093 0.0606 -0.1014 630CLA CLA58657 9.028 9.624 10.094 -0.3759 -0.2789 0.0231 631CLA CLA58658 9.215 3.791 9.321 0.4168 -0.0438 -0.0601 632CLA CLA58659 7.705 9.322 10.812 -0.1048 -0.0553 0.0145 633CLA CLA58660 11.278 7.263 13.301 -0.0389 0.3452 -0.1058 634CLA CLA58661 3.494 4.529 11.815 0.1914 0.0754 0.5098 635CLA CLA58662 0.531 3.604 1.767 0.0404 -0.3247 0.2804 636CLA CLA58663 5.068 8.652 12.320 -0.6241 0.3897 -0.3793 637CLA CLA58664 2.469 7.173 1.920 -0.4272 -0.3537 -0.0363 638CLA CLA58665 4.195 9.796 10.111 -0.1717 0.2969 -0.1756 639CLA CLA58666 11.466 0.708 2.996 -0.0354 -0.1463 -0.3278 640CLA CLA58667 2.038 9.888 12.629 -0.0964 0.1039 -0.7342 641CLA CLA58668 3.361 6.047 11.491 -0.2993 0.0733 0.2867 642CLA CLA58669 1.427 6.088 0.237 -0.2500 0.5342 -0.0376 643CLA CLA58670 8.647 1.794 3.958 -0.1480 0.2088 -0.0310 644CLA CLA58671 11.413 11.167 11.758 -0.1073 -0.3188 0.2901 645CLA CLA58672 2.805 0.420 3.135 -0.5932 -0.0663 0.4290 646CLA CLA58673 0.637 0.070 9.892 -0.0924 0.0109 0.4982 647CLA CLA58674 4.749 0.335 0.287 0.2315 -0.0455 0.2011 648CLA CLA58675 7.288 4.026 1.800 -0.1497 0.0762 -0.3230 649CLA CLA58676 1.128 5.436 10.640 -0.0773 -0.0308 -0.4125 650CLA CLA58677 7.091 4.895 10.430 0.5318 -0.2231 -0.0781 651CLA CLA58678 7.802 2.819 3.983 -0.2530 -0.0859 0.0136 652CLA CLA58679 4.089 2.769 2.693 -0.3647 0.2905 0.1532 653CLA CLA58680 4.257 0.569 2.872 0.0879 -0.2054 -0.2886 654CLA CLA58681 2.936 2.500 3.099 -0.0116 -0.0684 -0.1395 655CLA CLA58682 10.279 3.830 12.844 -0.1389 0.3334 -0.0052 656CLA CLA58683 5.328 8.922 0.192 -0.1199 0.4135 0.3536 657CLA CLA58684 10.832 2.024 12.824 0.0109 0.0804 0.0648 658CLA CLA58685 4.104 0.948 0.988 0.2043 -0.2388 -0.2010 659CLA CLA58686 0.058 11.467 0.614 0.4404 0.3053 -0.4450 660CLA CLA58687 6.454 2.004 1.170 0.2331 0.0017 0.5335 661CLA CLA58688 5.934 0.621 3.261 0.0445 -0.2752 0.0745 662CLA CLA58689 2.054 3.100 10.141 -0.3326 0.3089 0.0433 663CLA CLA58690 6.512 6.959 12.544 -0.2682 0.3543 0.2717 664CLA CLA58691 6.400 8.006 3.067 0.3180 0.5109 0.1295 665CLA CLA58692 7.831 10.930 3.017 0.1418 -0.0534 -0.2577 666CLA CLA58693 1.398 6.122 11.818 -0.2175 -0.0709 -0.2931 667CLA CLA58694 3.383 8.504 10.248 -0.1777 -0.2019 -0.2905 668CLA CLA58695 0.227 10.629 13.329 -0.4762 0.0521 -0.0460 669CLA CLA58696 10.852 8.981 12.292 -0.4269 -0.0450 0.0976 670CLA CLA58697 2.135 5.411 4.030 -0.1422 0.1890 0.2200 671CLA CLA58698 1.054 9.140 3.108 0.3369 0.2318 0.4433 672CLA CLA58699 7.709 9.078 12.695 -0.3398 0.5201 -0.2917 673CLA CLA58700 10.271 4.921 10.941 -0.1829 -0.2514 0.0255 674CLA CLA58701 11.111 8.367 11.702 0.0616 0.2972 0.2310 675CLA CLA58702 3.118 2.552 0.695 -0.4279 0.1736 0.0202 676CLA CLA58703 9.717 6.927 9.287 -0.0535 -0.2015 -0.0116 677CLA CLA58704 6.165 9.421 12.062 -0.0718 -0.0472 0.0042 678CLA CLA58705 8.456 3.768 1.480 0.0649 0.0227 0.4028 679CLA CLA58706 2.583 8.617 0.518 -0.3226 -0.1281 0.3551 680CLA CLA58707 0.829 4.664 11.113 -0.2648 -0.2504 0.1667 681CLA CLA58708 2.763 9.225 9.573 0.2354 0.0272 -0.2047 682CLA CLA58709 8.039 6.848 0.243 -0.2298 0.0429 -0.1740 683CLA CLA58710 5.214 9.433 2.424 -0.5311 -0.0952 0.0480 684CLA CLA58711 10.085 6.724 3.873 -0.4040 0.0700 -0.1866 685CLA CLA58712 7.421 1.483 0.681 0.0761 0.3771 0.3437 686CLA CLA58713 10.575 4.934 2.920 -0.1253 -0.0875 0.1313 687CLA CLA58714 6.111 10.845 12.213 -0.0409 0.2593 -0.2082 688CLA CLA58715 4.453 4.675 1.871 0.4907 -0.2604 -0.5164 689CLA CLA58716 3.408 4.545 3.759 -0.0260 0.4959 -0.3096 690CLA CLA58717 3.445 6.672 3.223 0.1981 0.0399 -0.7058 691CLA CLA58718 0.987 5.059 11.297 0.3785 0.1378 0.0257 692CLA CLA58719 3.962 8.520 3.870 -0.3206 -0.1194 0.4316 693CLA CLA58720 4.445 3.681 12.160 -0.1006 -0.3746 0.0126 694CLA CLA58721 1.776 10.811 0.268 0.1655 -0.0430 0.2212 695CLA CLA58722 2.589 3.269 9.740 0.0978 0.0268 -0.2482 696CLA CLA58723 4.472 3.757 3.104 -0.1247 -0.1583 -0.4178 697CLA CLA58724 8.990 5.639 3.062 0.2592 0.3995 -0.2199 698CLA CLA58725 10.291 5.662 12.164 0.1575 -0.1149 0.5784 699CLA CLA58726 4.627 1.120 12.951 -0.0917 0.0553 -0.2002 700CLA CLA58727 8.357 6.338 2.088 -0.2226 -0.1975 -0.0680 701CLA CLA58728 10.841 4.366 9.842 0.3236 0.1679 0.3556 702CLA CLA58729 7.271 9.303 3.002 -0.0681 0.4025 -0.1848 703CLA CLA58730 4.380 6.672 2.439 0.2559 0.0894 0.5217 704CLA CLA58731 8.073 10.351 0.956 -0.1206 -0.1816 -0.0500 705CLA CLA58732 9.062 6.561 10.519 0.5079 -0.3192 -0.1544 706CLA CLA58733 7.842 9.267 0.508 0.3804 0.0609 0.1238 707CLA CLA58734 6.223 11.181 0.773 0.6156 -0.1466 -0.1760 708CLA CLA58735 2.251 9.772 1.091 0.1169 0.1491 0.4032 709CLA CLA58736 3.518 7.010 9.607 -0.2709 -0.3089 -0.1927 710CLA CLA58737 10.182 11.272 9.669 -0.0568 -0.0827 -0.1697 711CLA CLA58738 9.571 5.377 9.419 -0.3906 -0.0877 -0.3213 712CLA CLA58739 1.501 3.260 0.548 0.2106 -0.2657 0.0737 713CLA CLA58740 1.550 7.007 3.510 -0.0710 0.4013 -0.2746 714CLA CLA58741 7.826 9.799 3.888 0.1060 0.3279 0.1144 715CLA CLA58742 1.444 0.370 13.319 -0.0069 -0.0620 -0.2372 716CLA CLA58743 4.888 2.438 0.272 -0.0718 -0.0710 0.2559 717CLA CLA58744 0.512 5.638 1.376 0.2582 0.0106 -0.0715 718CLA CLA58745 10.704 2.368 12.136 0.0922 -0.0073 -0.2131 719CLA CLA58746 1.027 2.041 12.726 0.6971 0.1824 -0.5642 720CLA CLA58747 8.357 11.515 10.935 -0.3435 0.2582 -0.0885 721CLA CLA58748 8.572 7.148 3.721 -0.2209 0.0573 -0.3684 722CLA CLA58749 10.042 8.243 3.371 -0.3763 0.2779 0.3332 723CLA CLA58750 8.423 4.696 13.099 -0.3608 -0.0475 -0.3318 724CLA CLA58751 10.703 8.540 2.201 -0.2005 0.1092 0.4434 725CLA CLA58752 9.352 1.942 3.079 0.2304 -0.2158 -0.2444 726CLA CLA58753 2.196 3.410 12.954 0.6223 -0.6378 0.1392 727TIP3 OH258754 3.362 11.488 0.068 -0.8666 -0.0600 -0.4804 727TIP3 H158755 3.353 11.394 0.049 1.1700 -0.8675 1.9286 727TIP3 H258756 3.296 11.505 0.135 -0.7153 0.0123 -0.3486 728TIP3 OH258757 0.272 11.136 11.368 0.2328 0.0382 -0.0105 728TIP3 H158758 0.351 11.106 11.413 0.8404 0.7599 -0.5637 728TIP3 H258759 0.265 11.080 11.291 0.0329 -0.2212 0.1949 729TIP3 OH258760 6.577 0.073 10.857 -0.3533 -0.4152 0.4855 729TIP3 H158761 6.582 0.012 10.931 -0.0089 -0.5942 0.3138 729TIP3 H258762 6.661 0.118 10.857 -0.7126 0.2808 0.7931 730TIP3 OH258763 6.295 2.015 11.554 -0.2879 0.3965 -0.0019 730TIP3 H158764 6.277 1.936 11.604 0.3056 -0.8822 -1.6892 730TIP3 H258765 6.247 2.003 11.472 0.6427 1.2834 -0.7105 731TIP3 OH258766 10.924 8.611 8.495 -0.4516 0.0414 0.4427 731TIP3 H158767 10.905 8.535 8.550 0.5987 1.8398 3.5513 731TIP3 H258768 10.861 8.677 8.523 -1.4303 0.3980 -2.2850 732TIP3 OH258769 2.497 4.620 11.092 0.1741 -0.1639 -0.0558 732TIP3 H158770 2.469 4.545 11.039 1.5296 -1.3005 0.7480 732TIP3 H258771 2.452 4.608 11.175 -0.3746 0.4924 -0.2486 733TIP3 OH258772 2.788 11.615 12.089 -0.2349 -0.4118 -0.0208 733TIP3 H158773 2.800 11.551 12.019 1.9519 1.4676 -1.4833 733TIP3 H258774 2.699 11.648 12.075 0.1275 -0.1079 -1.9533 734TIP3 OH258775 6.302 9.172 9.207 -0.6071 0.4569 0.1913 734TIP3 H158776 6.391 9.171 9.172 -0.8730 0.1841 -0.4747 734TIP3 H258777 6.278 9.265 9.208 -0.7688 0.4358 -0.7897 735TIP3 OH258778 0.435 0.802 12.618 0.0992 -0.5118 -0.3053 735TIP3 H158779 0.377 0.877 12.610 -1.1830 -1.4659 -0.1807 735TIP3 H258780 0.414 0.763 12.703 1.7554 -0.2210 0.2844 736TIP3 OH258781 2.541 1.433 10.573 -0.8977 -0.2833 -0.2420 736TIP3 H158782 2.529 1.405 10.482 -0.5886 -0.9693 -0.0803 736TIP3 H258783 2.562 1.353 10.620 0.1065 0.2453 0.2311 737TIP3 OH258784 11.449 2.438 0.656 0.0726 -0.0260 -0.5731 737TIP3 H158785 11.491 2.479 0.581 0.5893 -0.1928 -0.3828 737TIP3 H258786 11.357 2.465 0.651 -0.5185 -2.1249 -2.7145 738TIP3 OH258787 3.358 6.379 1.957 -0.2435 0.2725 0.3836 738TIP3 H158788 3.274 6.333 1.960 -1.1045 1.5821 -1.8863 738TIP3 H258789 3.339 6.467 1.986 0.3430 0.5794 -0.1278 739TIP3 OH258790 2.545 5.950 10.046 -0.0870 0.4150 -0.6966 739TIP3 H158791 2.555 6.024 9.986 2.6496 1.7835 1.2584 739TIP3 H258792 2.480 5.979 10.111 1.1020 1.2201 0.1592 740TIP3 OH258793 1.206 3.686 12.068 -0.0805 -0.1958 0.7306 740TIP3 H158794 1.293 3.720 12.051 -0.2239 -0.1072 0.1659 740TIP3 H258795 1.146 3.754 12.037 -0.3998 -1.5187 -1.8335 741TIP3 OH258796 11.541 1.022 10.341 -0.1592 0.1596 -0.1575 741TIP3 H158797 11.576 1.102 10.379 0.9916 0.0552 -0.9689 741TIP3 H258798 11.585 0.951 10.388 1.3470 0.0290 -1.6965 742TIP3 OH258799 6.636 9.335 9.000 0.1197 -0.0250 -0.8825 742TIP3 H158800 6.589 9.253 9.012 -2.3935 1.4582 0.2377 742TIP3 H258801 6.667 9.358 9.088 -0.0492 0.6936 -1.0045 743TIP3 OH258802 1.381 10.063 12.361 -0.3779 -0.0805 0.2717 743TIP3 H158803 1.414 10.045 12.449 0.2975 -0.4408 -0.0451 743TIP3 H258804 1.286 10.070 12.372 -0.2385 0.7415 1.1693 744TIP3 OH258805 5.103 1.725 11.512 -0.1627 0.0818 -0.3304 744TIP3 H158806 5.056 1.733 11.429 -0.6922 -0.6035 -0.1113 744TIP3 H258807 5.186 1.683 11.489 -0.2327 0.0597 -0.5428 745TIP3 OH258808 6.989 11.129 11.247 -0.0237 0.4545 0.2190 745TIP3 H158809 6.943 11.051 11.277 0.3227 1.3727 3.6205 745TIP3 H258810 6.940 11.159 11.171 0.1283 -3.2465 -1.5470 746TIP3 OH258811 5.258 11.020 11.036 -0.3415 -0.0617 -0.6169 746TIP3 H158812 5.305 11.041 11.117 -0.5428 2.9264 -1.1864 746TIP3 H258813 5.314 10.955 10.993 1.7094 1.0798 0.1717 747TIP3 OH258814 5.897 0.476 10.940 0.0150 -1.0321 -1.0950 747TIP3 H158815 5.925 0.566 10.955 -0.3067 -1.2838 1.4395 747TIP3 H258816 5.892 0.468 10.845 1.2813 1.2255 -1.4211 748TIP3 OH258817 5.391 9.077 13.369 0.7355 0.0401 0.2730 748TIP3 H158818 5.396 9.169 13.398 -0.8074 -0.6480 3.1457 748TIP3 H258819 5.336 9.080 13.290 -1.0125 1.4578 1.4641 749TIP3 OH258820 1.538 3.380 2.042 0.8588 1.0811 -0.2674 749TIP3 H158821 1.512 3.463 2.081 1.8421 1.2424 0.0685 749TIP3 H258822 1.488 3.314 2.091 -0.1822 1.4737 -0.7632 750TIP3 OH258823 3.032 7.024 12.225 0.0711 -0.7283 0.3118 750TIP3 H158824 3.006 7.083 12.296 -0.6519 0.6497 -1.0482 750TIP3 H258825 3.070 7.081 12.159 1.6022 -2.1038 -0.0587 751TIP3 OH258826 1.039 5.048 0.716 -0.2822 -0.0528 0.7952 751TIP3 H158827 1.050 5.056 0.811 1.5379 3.0220 0.4569 751TIP3 H258828 1.124 5.017 0.684 -0.9258 -1.2065 0.1114 752TIP3 OH258829 1.367 7.049 9.745 -0.0952 0.1502 -0.1377 752TIP3 H158830 1.335 6.987 9.811 1.0417 0.1016 0.3907 752TIP3 H258831 1.319 7.130 9.763 1.3476 0.6505 1.8609 753TIP3 OH258832 3.421 9.772 10.601 -0.2391 -0.3240 -0.5852 753TIP3 H158833 3.351 9.836 10.589 0.6426 0.6758 -0.5507 753TIP3 H258834 3.480 9.786 10.527 1.8334 1.4099 1.2505 754TIP3 OH258835 2.062 4.280 9.630 0.1387 -0.2617 0.3596 754TIP3 H158836 2.046 4.235 9.547 -1.5931 -0.0236 0.5202 754TIP3 H258837 1.996 4.350 9.632 1.4059 0.9556 1.0730 755TIP3 OH258838 0.133 8.246 13.292 -0.4225 -0.1667 -0.1394 755TIP3 H158839 0.151 8.339 13.276 -1.3777 -0.0229 -0.4363 755TIP3 H258840 0.211 8.201 13.260 -0.2889 0.4752 -0.7411 756TIP3 OH258841 5.145 11.075 3.574 0.1666 0.3336 -0.3249 756TIP3 H158842 5.125 11.159 3.533 0.6374 0.6294 0.0395 756TIP3 H258843 5.067 11.022 3.559 -1.0007 1.5054 1.1738 757TIP3 OH258844 2.737 5.922 0.302 -0.5200 -0.1554 -0.4856 757TIP3 H158845 2.796 5.892 0.233 -0.1355 1.6620 -0.9937 757TIP3 H258846 2.656 5.944 0.255 -0.8369 -0.4985 -0.1039 758TIP3 OH258847 8.983 8.862 12.779 -0.7832 0.0964 -0.5491 758TIP3 H158848 9.073 8.888 12.760 -1.0462 1.9843 0.5555 758TIP3 H258849 8.974 8.872 12.874 -2.3717 0.7045 -0.7258 759TIP3 OH258850 10.624 4.555 9.515 -0.6182 -0.0589 0.1637 759TIP3 H158851 10.590 4.533 9.601 -0.9439 0.4457 0.1710 759TIP3 H258852 10.698 4.496 9.502 -2.7652 -2.8119 -0.7592 760TIP3 OH258853 10.355 3.807 0.608 0.2285 -0.0668 -0.2230 760TIP3 H158854 10.334 3.732 0.553 -0.2871 0.2563 -0.4709 760TIP3 H258855 10.450 3.801 0.622 0.0170 -1.5127 0.8591 761TIP3 OH258856 1.634 9.993 9.532 0.4269 -0.6828 0.1416 761TIP3 H158857 1.681 9.954 9.458 0.8969 0.7885 -0.3610 761TIP3 H258858 1.561 10.040 9.493 -0.1394 -1.0381 0.7461 762TIP3 OH258859 8.055 0.789 10.289 -0.1738 -0.6075 0.4968 762TIP3 H158860 8.043 0.864 10.231 0.5181 -0.4807 0.5130 762TIP3 H258861 8.044 0.825 10.377 1.5824 -0.2078 0.5893 763TIP3 OH258862 6.551 2.397 11.292 1.1925 -0.3222 -0.6271 763TIP3 H158863 6.614 2.350 11.237 -0.3648 -2.2576 -0.8604 763TIP3 H258864 6.510 2.460 11.233 1.9185 0.0015 -0.8025 764TIP3 OH258865 11.087 6.863 0.836 -0.0508 0.0285 -0.1032 764TIP3 H158866 11.000 6.896 0.858 -0.5721 -1.0278 -0.4807 764TIP3 H258867 11.071 6.795 0.770 1.2282 1.0635 -1.5386 765TIP3 OH258868 2.407 10.456 2.914 0.0263 0.0523 -0.4802 765TIP3 H158869 2.394 10.364 2.934 -1.4075 0.2338 -0.4586 765TIP3 H258870 2.318 10.491 2.904 0.5664 1.0356 -2.2808 766TIP3 OH258871 3.903 1.488 2.180 0.2648 -0.3230 -0.5262 766TIP3 H158872 3.961 1.513 2.253 -1.4137 0.0341 0.7394 766TIP3 H258873 3.883 1.396 2.195 1.5623 -0.8431 -1.7554 767TIP3 OH258874 9.748 3.070 1.725 -0.2797 0.0831 0.3768 767TIP3 H158875 9.780 3.037 1.809 -1.2559 0.4167 0.8921 767TIP3 H258876 9.728 2.991 1.674 1.7144 -0.1478 -0.1320 768TIP3 OH258877 7.445 9.971 13.110 -0.4800 0.1952 0.7488 768TIP3 H158878 7.482 9.972 13.198 1.6272 -0.2251 -0.0548 768TIP3 H258879 7.375 10.037 13.112 0.2337 0.9648 2.4311 769TIP3 OH258880 10.207 8.707 11.853 0.3240 -0.0662 -0.4184 769TIP3 H158881 10.121 8.702 11.895 1.2590 0.9098 1.7859 769TIP3 H258882 10.229 8.616 11.832 -0.9618 -0.3917 -0.4248 770TIP3 OH258883 3.130 0.391 11.013 0.7527 0.1557 -0.5562 770TIP3 H158884 3.096 0.472 10.977 1.0251 0.7911 0.5642 770TIP3 H258885 3.223 0.390 10.988 1.1782 1.0637 0.8533 771TIP3 OH258886 6.903 8.238 10.522 -0.0647 0.4656 0.5514 771TIP3 H158887 6.951 8.304 10.472 1.2037 -1.2364 -0.5932 771TIP3 H258888 6.918 8.262 10.614 -0.9851 2.6354 0.1986 772TIP3 OH258889 11.008 8.279 9.380 -0.1815 -0.3548 0.4415 772TIP3 H158890 11.095 8.282 9.340 0.0089 0.0275 0.8767 772TIP3 H258891 10.955 8.339 9.328 0.3039 0.8665 1.3015 773TIP3 OH258892 1.422 2.801 12.047 0.6822 0.3978 -0.2306 773TIP3 H158893 1.406 2.791 12.141 0.4398 0.3784 -0.2716 773TIP3 H258894 1.467 2.885 12.038 1.6291 -0.0736 0.0042 774TIP3 OH258895 0.096 5.336 9.757 -0.0144 0.0234 -0.3904 774TIP3 H158896 0.067 5.283 9.683 0.9089 -0.3475 -0.5007 774TIP3 H258897 0.046 5.417 9.750 -0.9287 -0.5499 -0.6282 775TIP3 OH258898 1.751 10.600 11.398 -0.4715 0.0077 0.1038 775TIP3 H158899 1.781 10.608 11.488 -1.0342 2.5897 0.1415 775TIP3 H258900 1.820 10.549 11.354 1.6377 1.7105 1.2261 776TIP3 OH258901 6.388 4.869 10.054 0.4687 -0.4458 -0.6327 776TIP3 H158902 6.482 4.884 10.069 0.5586 -1.8295 0.3717 776TIP3 H258903 6.350 4.957 10.050 1.8445 0.1551 -1.3856 777TIP3 OH258904 4.713 3.778 9.139 -0.5769 0.0503 0.0314 777TIP3 H158905 4.661 3.741 9.211 -0.5413 -0.3188 -0.1304 777TIP3 H258906 4.742 3.702 9.089 -0.1970 0.2775 -0.0988 778TIP3 OH258907 1.891 10.382 9.009 0.5880 0.3274 0.2864 778TIP3 H158908 1.892 10.320 8.935 0.2769 1.4148 -0.6527 778TIP3 H258909 1.799 10.386 9.035 0.4594 1.0903 -0.2650 779TIP3 OH258910 8.428 8.687 9.030 -0.1063 0.1110 0.3946 779TIP3 H158911 8.408 8.761 9.088 -0.0642 1.1812 -0.9162 779TIP3 H258912 8.396 8.714 8.944 1.4552 -0.6681 -0.4760 780TIP3 OH258913 2.424 3.029 12.930 0.0973 0.2289 -0.0145 780TIP3 H158914 2.411 3.120 12.958 0.5267 0.3551 -0.2204 780TIP3 H258915 2.347 2.983 12.962 1.3062 0.0063 2.8350 781TIP3 OH258916 0.808 2.545 1.148 0.0240 0.4914 -0.0315 781TIP3 H158917 0.899 2.542 1.119 0.3144 2.5361 0.5329 781TIP3 H258918 0.758 2.555 1.067 0.5303 2.0956 -0.1735 782TIP3 OH258919 0.286 3.180 12.614 -0.2171 -0.2585 -0.1568 782TIP3 H158920 0.320 3.110 12.668 0.3068 0.4387 0.4391 782TIP3 H258921 0.247 3.136 12.538 0.8561 -1.1490 -0.2157 783TIP3 OH258922 0.785 4.756 2.214 0.3946 0.2679 -0.2419 783TIP3 H158923 0.845 4.698 2.262 -1.3462 -2.5560 -1.2587 783TIP3 H258924 0.828 4.772 2.130 0.2879 -0.7342 -0.4948 784TIP3 OH258925 11.626 9.768 9.501 0.2568 0.4187 0.6126 784TIP3 H158926 11.593 9.789 9.414 -0.8329 0.6036 1.0560 784TIP3 H258927 11.655 9.852 9.536 3.0537 -0.0030 -0.4873 785TIP3 OH258928 11.516 9.663 11.921 -0.0469 -0.2178 -0.7888 785TIP3 H158929 11.524 9.570 11.940 2.9018 0.1015 0.0297 785TIP3 H258930 11.604 9.690 11.894 -0.6516 2.4559 -0.4217 786TIP3 OH258931 0.034 5.018 2.891 -0.2657 -0.8396 -0.3395 786TIP3 H158932 0.034 4.966 2.971 0.8230 0.2349 0.4021 786TIP3 H258933 0.064 4.959 2.822 0.7788 -1.2487 0.4499 787TIP3 OH258934 6.590 1.032 11.349 -0.4004 0.5849 -0.3098 787TIP3 H158935 6.572 1.107 11.406 2.2742 1.3770 -0.3746 787TIP3 H258936 6.589 0.957 11.408 1.9289 1.3389 0.8502 788TIP3 OH258937 4.919 1.609 9.514 0.5437 -0.1800 0.3707 788TIP3 H158938 4.845 1.659 9.546 1.6464 1.7677 0.0101 788TIP3 H258939 4.884 1.560 9.439 -0.3101 0.9928 -0.0313 789TIP3 OH258940 9.417 1.447 10.500 -0.2063 -0.5076 -0.4118 789TIP3 H158941 9.436 1.522 10.443 0.9049 -0.2945 0.2023 789TIP3 H258942 9.490 1.386 10.484 1.8245 0.7870 2.8213 790TIP3 OH258943 8.731 8.474 4.757 -0.2530 0.8811 0.7314 790TIP3 H158944 8.734 8.401 4.819 1.1201 0.9083 0.7212 790TIP3 H258945 8.818 8.476 4.718 -0.2169 2.6093 0.8273 791TIP3 OH258946 6.009 6.871 13.538 -0.0786 0.3052 -0.2045 791TIP3 H158947 6.041 6.783 13.557 -0.4386 0.5760 2.0271 791TIP3 H258948 6.027 6.920 13.619 2.8538 3.1641 -2.3335 792TIP3 OH258949 10.338 8.313 9.204 0.1445 -0.4978 -0.0977 792TIP3 H158950 10.409 8.315 9.267 0.0384 -0.3590 0.0186 792TIP3 H258951 10.336 8.223 9.172 1.2784 -0.1661 -1.1514 793TIP3 OH258952 4.472 6.691 11.728 0.2828 -0.5844 -0.1348 793TIP3 H158953 4.429 6.714 11.810 2.1597 -0.7376 0.9437 793TIP3 H258954 4.516 6.607 11.746 1.6363 -0.0827 -0.9228 794TIP3 OH258955 0.279 7.753 9.739 -0.6998 -0.4781 0.2914 794TIP3 H158956 0.218 7.811 9.694 -1.7728 -1.1528 0.8481 794TIP3 H258957 0.277 7.780 9.831 -1.7122 -1.7793 0.6854 795TIP3 OH258958 6.070 1.785 1.163 0.3893 -0.3581 0.3931 795TIP3 H158959 6.050 1.874 1.135 2.3095 -0.5914 -2.0997 795TIP3 H258960 6.073 1.790 1.258 -2.5935 1.4892 0.5070 796TIP3 OH258961 0.054 2.555 3.570 -0.4371 -0.0042 -0.1762 796TIP3 H158962 0.090 2.495 3.636 -0.1518 1.7722 1.3683 796TIP3 H258963 -0.027 2.513 3.542 -0.9900 -0.4415 1.9234 797TIP3 OH258964 9.062 3.156 11.965 0.2113 -0.7246 0.3100 797TIP3 H158965 8.983 3.193 12.004 -0.4012 -0.3025 -1.2494 797TIP3 H258966 9.134 3.202 12.007 -0.3590 -1.0650 1.7120 798TIP3 OH258967 10.402 0.413 13.293 -0.4218 -0.2002 0.1335 798TIP3 H158968 10.442 0.356 13.359 0.7835 0.2492 -0.1943 798TIP3 H258969 10.445 0.498 13.305 0.5037 -0.3536 -1.8417 799TIP3 OH258970 11.535 10.345 8.962 0.2105 0.0051 0.3712 799TIP3 H158971 11.572 10.432 8.946 0.9547 -0.4967 -0.6842 799TIP3 H258972 11.603 10.284 8.934 -0.7723 -0.9273 -0.0350 800TIP3 OH258973 5.519 1.023 10.979 0.3934 0.6488 -0.9085 800TIP3 H158974 5.585 1.067 11.032 0.0456 0.2455 -0.1201 800TIP3 H258975 5.485 1.091 10.920 -1.1338 1.8587 1.2296 801TIP3 OH258976 4.196 3.909 12.027 -0.6853 0.3902 0.5756 801TIP3 H158977 4.251 3.836 12.058 -0.4260 1.1739 2.0552 801TIP3 H258978 4.170 3.883 11.938 -0.2696 -1.3109 0.9093 802TIP3 OH258979 1.400 2.461 12.907 0.0199 0.2547 0.2478 802TIP3 H158980 1.455 2.520 12.959 1.1419 -1.4508 1.0952 802TIP3 H258981 1.417 2.486 12.816 1.9354 0.0304 0.5025 803TIP3 OH258982 10.169 0.039 10.642 0.2367 -0.3360 0.3591 803TIP3 H158983 10.223 0.065 10.567 -0.2214 -1.2626 -0.3135 803TIP3 H258984 10.201 -0.049 10.664 -1.7252 -1.4180 -0.8099 804TIP3 OH258985 5.491 9.800 11.501 0.7275 -0.7048 -0.3020 804TIP3 H158986 5.444 9.760 11.574 1.6752 -0.1720 0.6339 804TIP3 H258987 5.469 9.745 11.425 -1.2364 -0.5565 0.1157 805TIP3 OH258988 3.705 6.431 12.088 0.1817 0.4911 -0.0185 805TIP3 H158989 3.724 6.444 11.995 -0.2039 -0.0180 -0.1727 805TIP3 H258990 3.790 6.406 12.126 0.0699 -0.6853 -0.4988 806TIP3 OH258991 0.689 5.839 9.404 0.2430 -0.6412 0.0216 806TIP3 H158992 0.716 5.893 9.330 0.4020 2.2840 2.0525 806TIP3 H258993 0.595 5.854 9.413 0.2061 -1.0458 0.3512 807TIP3 OH258994 11.269 4.462 12.717 -0.2272 -0.0309 0.3058 807TIP3 H158995 11.204 4.483 12.784 -0.1581 -1.1149 0.7239 807TIP3 H258996 11.345 4.431 12.766 0.4441 0.7451 -0.2058 808TIP3 OH258997 0.031 1.982 1.019 0.6835 -0.5238 0.4557 808TIP3 H158998 -0.056 1.975 0.981 0.4202 -0.3186 1.0160 808TIP3 H258999 0.080 1.910 0.980 -0.1650 -1.5787 1.2853 809TIP3 OH259000 0.317 3.217 8.902 0.3991 -0.2695 -1.1753 809TIP3 H159001 0.322 3.185 8.812 -1.6352 0.5803 -1.6496 809TIP3 H259002 0.334 3.311 8.894 0.9890 -0.3237 -0.5613 810TIP3 OH259003 5.752 8.544 10.292 0.5075 0.4180 0.0099 810TIP3 H159004 5.814 8.472 10.305 1.2361 1.1318 0.6182 810TIP3 H259005 5.671 8.501 10.265 0.3165 -0.8274 2.2691 811TIP3 OH259006 3.189 8.154 11.592 -0.0855 -0.3515 -0.0830 811TIP3 H159007 3.283 8.157 11.572 0.6621 0.4227 2.9484 811TIP3 H259008 3.176 8.068 11.632 -0.1947 0.2657 1.2577 812TIP3 OH259009 5.723 7.844 12.902 -0.2381 0.2240 0.0104 812TIP3 H159010 5.801 7.812 12.859 1.4341 0.9923 2.2722 812TIP3 H259011 5.747 7.931 12.934 -1.3791 -0.2070 2.2652 813TIP3 OH259012 10.017 7.278 1.432 0.2174 -0.2642 0.0226 813TIP3 H159013 10.050 7.308 1.517 0.2292 1.1902 -0.4659 813TIP3 H259014 10.093 7.286 1.374 -0.6515 2.1474 -0.8868 814TIP3 OH259015 1.229 11.214 11.317 0.1838 -0.1824 0.1633 814TIP3 H159016 1.156 11.176 11.367 -0.2276 0.6409 0.1930 814TIP3 H259017 1.306 11.198 11.372 -0.0077 -0.8032 0.2609 815TIP3 OH259018 3.588 0.962 11.868 -0.0357 0.3450 -0.1929 815TIP3 H159019 3.610 0.997 11.954 1.3934 0.3318 -0.5340 815TIP3 H259020 3.520 0.897 11.885 0.1287 0.4479 0.9088 816TIP3 OH259021 5.122 8.856 12.833 0.3440 -0.0136 0.2546 816TIP3 H159022 5.076 8.793 12.778 -0.4114 0.4298 0.3688 816TIP3 H259023 5.168 8.803 12.898 0.2497 -0.4737 -0.0514 817TIP3 OH259024 2.700 4.186 8.830 0.6406 -0.1602 0.3266 817TIP3 H159025 2.726 4.192 8.737 -1.3701 -6.0284 -1.0189 817TIP3 H259026 2.638 4.258 8.842 -0.4930 -0.2644 -3.5383 818TIP3 OH259027 8.404 7.223 10.308 -0.1374 0.3703 -0.2339 818TIP3 H159028 8.365 7.137 10.292 0.2769 0.3564 -1.2405 818TIP3 H259029 8.460 7.210 10.385 -0.1456 -0.2474 -0.3273 819TIP3 OH259030 4.694 9.092 13.256 0.6301 0.5463 -0.2613 819TIP3 H159031 4.638 9.041 13.198 1.8140 0.9015 -1.7642 819TIP3 H259032 4.747 9.027 13.302 -1.0186 0.1990 1.2575 820TIP3 OH259033 1.661 8.156 2.868 -0.1777 -0.2384 -0.2753 820TIP3 H159034 1.601 8.154 2.942 0.0335 1.6325 -0.0225 820TIP3 H259035 1.745 8.128 2.905 -0.4487 -0.9826 -0.2080 821TIP3 OH259036 9.972 10.434 8.848 -0.1293 -0.0345 0.1671 821TIP3 H159037 10.019 10.367 8.798 0.2881 0.6140 -0.3393 821TIP3 H259038 10.018 10.516 8.826 -0.5266 0.3916 0.8925 822TIP3 OH259039 8.426 5.335 9.718 0.2099 -0.7046 -0.5916 822TIP3 H159040 8.354 5.302 9.771 0.3716 1.2777 1.0124 822TIP3 H259041 8.503 5.325 9.774 0.3797 1.5128 -0.3408 823TIP3 OH259042 10.225 6.190 0.880 0.2626 0.1852 -0.5755 823TIP3 H159043 10.310 6.151 0.855 0.3130 -1.9274 2.3420 823TIP3 H259044 10.173 6.115 0.910 -1.3436 1.8659 1.0493 824TIP3 OH259045 9.034 11.003 11.956 -0.4073 0.0965 0.2427 824TIP3 H159046 8.966 10.985 11.891 2.4533 -3.1662 -2.2260 824TIP3 H259047 9.007 10.955 12.034 -2.5061 1.7319 0.6172 825TIP3 OH259048 9.237 9.884 9.419 0.5698 0.1233 -0.2326 825TIP3 H159049 9.224 9.792 9.392 1.2685 0.6042 -2.4025 825TIP3 H259050 9.189 9.891 9.502 -1.5271 -1.6088 -1.1809 826TIP3 OH259051 5.257 3.245 2.347 0.8563 -0.3341 0.5137 826TIP3 H159052 5.234 3.336 2.368 0.0614 -0.4657 0.2215 826TIP3 H259053 5.308 3.252 2.266 -0.8205 -0.2924 -0.5788 827TIP3 OH259054 2.680 0.416 10.064 0.0387 -0.2624 0.0510 827TIP3 H159055 2.592 0.416 10.101 0.0940 0.4636 0.2020 827TIP3 H259056 2.727 0.484 10.113 0.2398 0.4103 -1.0394 828TIP3 OH259057 7.897 9.814 2.743 0.0328 0.2498 -0.3641 828TIP3 H159058 7.824 9.777 2.792 0.4303 -0.5667 -0.3728 828TIP3 H259059 7.961 9.839 2.810 -0.6335 1.8497 -0.2922 829TIP3 OH259060 2.237 0.896 8.464 0.7976 0.0113 0.4743 829TIP3 H159061 2.162 0.875 8.408 0.7469 0.6111 0.3091 829TIP3 H259062 2.255 0.815 8.511 -1.1568 0.3169 1.9225 830TIP3 OH259063 5.461 2.822 0.073 0.4257 0.2870 0.4216 830TIP3 H159064 5.463 2.898 0.015 2.8396 -0.3222 -0.3784 830TIP3 H259065 5.492 2.855 0.157 0.8593 0.3156 0.2493 831TIP3 OH259066 1.864 8.152 9.018 0.2071 0.3711 -0.2934 831TIP3 H159067 1.777 8.143 8.980 0.3451 -1.2622 -0.2860 831TIP3 H259068 1.924 8.133 8.946 0.4792 -2.0678 0.5072 832TIP3 OH259069 4.685 7.964 10.266 -0.4594 0.0298 0.1759 832TIP3 H159070 4.627 7.902 10.311 -0.8094 0.7755 0.7823 832TIP3 H259071 4.772 7.925 10.274 -0.7963 -0.8520 -0.2979 833TIP3 OH259072 4.525 10.361 11.420 -0.2750 -0.2812 0.0976 833TIP3 H159073 4.438 10.326 11.397 0.7444 -2.2170 -1.0520 833TIP3 H259074 4.547 10.418 11.347 -0.8076 0.7406 0.7036 834TIP3 OH259075 10.628 11.627 10.804 0.1991 0.3536 0.4873 834TIP3 H159076 10.539 11.621 10.836 -0.6024 0.7927 -1.5047 834TIP3 H259077 10.672 11.550 10.841 -1.6890 -1.2689 -0.4722 835TIP3 OH259078 2.756 1.359 9.868 0.1280 0.2333 -0.1832 835TIP3 H159079 2.778 1.435 9.922 1.7609 -1.0679 1.0884 835TIP3 H259080 2.828 1.352 9.806 -0.1013 -0.1799 -0.4019 836TIP3 OH259081 9.184 5.084 10.168 -0.5014 0.3097 0.6943 836TIP3 H159082 9.138 5.161 10.201 1.8068 1.8818 0.4746 836TIP3 H259083 9.232 5.116 10.091 -0.7604 -1.7622 -0.4025 837TIP3 OH259084 10.432 6.014 3.713 0.3999 0.1656 1.0909 837TIP3 H159085 10.476 5.940 3.755 -0.0526 0.6026 2.3887 837TIP3 H259086 10.482 6.090 3.741 1.7706 0.2819 -1.4437 838TIP3 OH259087 1.729 7.768 11.132 0.5063 0.2001 0.0202 838TIP3 H159088 1.716 7.734 11.220 -0.7619 0.4976 -0.0301 838TIP3 H259089 1.756 7.859 11.145 -0.4395 0.4774 0.1066 839TIP3 OH259090 10.347 2.161 13.615 -0.4477 0.8393 -0.3758 839TIP3 H159091 10.299 2.197 13.541 0.4029 1.5215 -0.6211 839TIP3 H259092 10.438 2.187 13.599 0.1076 -0.9244 -0.2330 840TIP3 OH259093 10.473 4.587 8.917 -0.2590 -0.1254 -0.6348 840TIP3 H159094 10.527 4.521 8.875 -1.2678 -1.5323 0.2138 840TIP3 H259095 10.533 4.634 8.975 0.3966 -0.5081 -0.9899 841TIP3 OH259096 10.077 9.042 11.029 0.2511 0.1714 0.2454 841TIP3 H159097 10.068 9.125 10.982 -0.5031 0.1788 0.3966 841TIP3 H259098 10.007 9.043 11.094 -0.3618 -0.9991 -0.3676 842TIP3 OH259099 6.623 6.614 0.246 -0.6580 0.2760 -0.3575 842TIP3 H159100 6.569 6.676 0.294 -2.2145 -0.8340 -0.6090 842TIP3 H259101 6.612 6.531 0.292 0.5146 -0.0678 -0.6659 843TIP3 OH259102 1.840 0.112 12.814 -0.7260 0.2616 -0.6932 843TIP3 H159103 1.877 0.166 12.744 1.3826 0.7458 0.6915 843TIP3 H259104 1.897 0.128 12.889 -2.2497 -1.0826 0.8342 844TIP3 OH259105 1.234 8.689 12.214 0.1381 0.4064 -0.1899 844TIP3 H159106 1.218 8.774 12.255 1.0862 0.4012 0.2004 844TIP3 H259107 1.284 8.709 12.135 1.0845 0.1585 0.3319 845TIP3 OH259108 4.267 9.673 11.741 0.3421 0.2874 -0.8301 845TIP3 H159109 4.292 9.585 11.769 0.7169 0.8687 0.8072 845TIP3 H259110 4.321 9.689 11.663 1.0584 -0.5359 -0.5271 846TIP3 OH259111 11.415 0.337 10.615 -0.5256 0.3011 -0.3676 846TIP3 H159112 11.354 0.275 10.654 -0.8631 0.7591 -0.1527 846TIP3 H259113 11.372 0.422 10.623 -0.0675 0.5693 -0.6446 847TIP3 OH259114 2.857 8.181 9.925 0.3658 0.5765 -0.3895 847TIP3 H159115 2.903 8.116 9.872 -1.8769 -0.9507 -0.6292 847TIP3 H259116 2.926 8.225 9.974 2.0949 -1.3522 -0.9308 848TIP3 OH259117 10.824 6.683 13.194 0.4344 0.7069 0.3830 848TIP3 H159118 10.916 6.708 13.184 0.2840 1.2558 0.3322 848TIP3 H259119 10.787 6.692 13.106 0.5255 -0.3518 0.2184 849TIP3 OH259120 1.752 1.506 9.620 -0.1070 0.6639 -0.2294 849TIP3 H159121 1.765 1.535 9.529 -1.1865 -0.1369 -0.6693 849TIP3 H259122 1.675 1.554 9.650 -1.3446 -0.9456 -0.6520 850TIP3 OH259123 3.605 10.688 9.652 -0.4109 -0.4591 -0.0281 850TIP3 H159124 3.598 10.665 9.745 1.3323 -0.6869 0.0780 850TIP3 H259125 3.694 10.721 9.642 -0.3406 -1.0828 -1.7529 851TIP3 OH259126 6.725 9.893 11.485 0.4523 0.4856 0.6395 851TIP3 H159127 6.723 9.957 11.557 0.6268 0.1066 0.9830 851TIP3 H259128 6.750 9.945 11.409 0.3046 0.8850 0.8603 852TIP3 OH259129 8.914 11.562 10.954 -0.2696 0.0453 -0.3272 852TIP3 H159130 8.984 11.580 11.017 -2.6853 1.0434 2.2681 852TIP3 H259131 8.887 11.648 10.922 -0.0500 -0.3603 -1.6937 853TIP3 OH259132 1.148 2.165 2.995 0.3259 -0.0498 -0.4321 853TIP3 H159133 1.147 2.261 2.993 2.3219 -0.0034 -1.5521 853TIP3 H259134 1.056 2.140 2.989 -0.2548 1.7850 0.1614 854TIP3 OH259135 1.516 3.373 10.377 -0.0200 0.2362 0.4257 854TIP3 H159136 1.467 3.292 10.361 -0.0840 0.5699 -1.2408 854TIP3 H259137 1.449 3.438 10.400 0.1583 -0.4923 3.5070 855TIP3 OH259138 1.363 5.263 13.085 0.2620 0.8468 0.8467 855TIP3 H159139 1.354 5.172 13.114 -0.6998 0.3180 -0.9451 855TIP3 H259140 1.359 5.315 13.166 0.2225 -0.6642 1.8413 856TIP3 OH259141 1.054 2.506 1.656 -0.1532 0.2326 -0.3912 856TIP3 H159142 1.035 2.414 1.674 0.2565 0.3052 0.4543 856TIP3 H259143 1.024 2.519 1.566 -0.0862 -0.7646 -0.5752 857TIP3 OH259144 2.968 6.954 13.068 -0.0469 0.8775 -0.4328 857TIP3 H159145 2.918 7.016 13.121 -1.7820 -0.3822 -0.5263 857TIP3 H259146 3.056 6.991 13.065 -0.5083 2.2272 1.2786 858TIP3 OH259147 9.370 5.429 3.457 -0.5851 -0.4264 0.0548 858TIP3 H159148 9.302 5.491 3.431 0.7079 0.8788 -0.3417 858TIP3 H259149 9.417 5.473 3.528 0.4238 -0.8916 -0.3098 859TIP3 OH259150 5.419 4.489 9.996 -0.4291 -0.5258 -0.0410 859TIP3 H159151 5.503 4.484 9.950 0.8931 1.6233 1.9370 859TIP3 H259152 5.354 4.495 9.926 1.1359 -1.2069 -1.6289 860TIP3 OH259153 2.142 1.246 8.814 0.1020 1.0587 -0.2286 860TIP3 H159154 2.097 1.162 8.802 -0.7080 1.2909 0.9203 860TIP3 H259155 2.221 1.240 8.761 0.6325 -0.8696 0.7035 861TIP3 OH259156 2.821 2.503 11.714 -0.3718 -0.5799 -0.2428 861TIP3 H159157 2.771 2.582 11.691 3.0536 1.2381 -2.2184 861TIP3 H259158 2.772 2.431 11.675 -2.4933 0.7838 -0.2520 862TIP3 OH259159 4.143 2.589 9.941 -0.0992 0.1692 -0.1484 862TIP3 H159160 4.070 2.569 9.883 -1.6662 2.1227 1.0078 862TIP3 H259161 4.186 2.505 9.956 -2.1216 -1.0496 -0.8504 863TIP3 OH259162 10.988 0.427 10.329 -0.5215 -0.2009 0.0521 863TIP3 H159163 11.077 0.431 10.294 -0.4275 2.1056 0.3889 863TIP3 H259164 10.933 0.458 10.257 -1.3389 -3.1436 -0.7367 864TIP3 OH259165 7.985 2.657 13.353 -0.1171 -0.8970 0.0683 864TIP3 H159166 7.945 2.582 13.309 0.2327 -0.7026 -0.5919 864TIP3 H259167 8.078 2.637 13.356 -0.2394 -1.3767 1.6652 865TIP3 OH259168 11.240 6.422 3.086 0.3743 0.8038 -0.0523 865TIP3 H159169 11.272 6.339 3.049 1.4699 0.7932 0.8379 865TIP3 H259170 11.270 6.420 3.177 1.3775 2.6329 -0.2867 866TIP3 OH259171 3.897 9.554 12.903 -0.1644 -0.2759 -0.4399 866TIP3 H159172 3.953 9.496 12.852 1.1684 -0.7687 1.4629 866TIP3 H259173 3.847 9.496 12.959 -1.2486 0.2686 -0.8244 867TIP3 OH259174 6.552 10.367 9.344 -0.2625 -0.1971 0.6371 867TIP3 H159175 6.646 10.359 9.325 -0.2032 -2.7501 1.5957 867TIP3 H259176 6.549 10.401 9.434 -0.2732 0.4769 0.3829 868TIP3 OH259177 5.229 1.416 9.277 -0.2977 0.0604 -0.6734 868TIP3 H159178 5.268 1.449 9.197 0.5698 -0.6617 -0.5757 868TIP3 H259179 5.146 1.377 9.250 -0.4677 0.6781 -1.0568 869TIP3 OH259180 0.609 8.655 8.355 -0.1266 -0.1985 0.4538 869TIP3 H159181 0.551 8.597 8.305 0.2308 1.6295 -2.2765 869TIP3 H259182 0.697 8.631 8.326 -0.0276 2.6046 -2.0090 870TIP3 OH259183 1.903 5.702 0.152 -0.4082 -0.5116 -0.2458 870TIP3 H159184 1.826 5.711 0.096 -0.1877 1.0279 -0.3468 870TIP3 H259185 1.867 5.685 0.239 -0.8686 -0.0998 -0.3495 871TIP3 OH259186 5.036 2.155 12.602 0.5210 0.4030 0.2284 871TIP3 H159187 5.063 2.203 12.525 -1.0360 0.7744 -0.1172 871TIP3 H259188 5.086 2.073 12.598 -0.9413 -0.4640 -2.2510 872TIP3 OH259189 3.205 11.400 12.246 -0.1671 0.7075 -0.6699 872TIP3 H159190 3.181 11.492 12.245 -1.6034 0.3984 -2.7120 872TIP3 H259191 3.293 11.397 12.210 -0.1269 1.2892 -0.6174 873TIP3 OH259192 4.146 0.259 12.274 -0.2926 -0.3943 0.7017 873TIP3 H159193 4.199 0.332 12.308 -0.1745 -0.3937 0.5192 873TIP3 H259194 4.063 0.299 12.249 -0.0230 -0.2136 0.0621 874TIP3 OH259195 8.317 10.136 10.483 -0.4471 0.1088 -0.2672 874TIP3 H159196 8.331 10.095 10.397 1.1016 1.6014 -0.7800 874TIP3 H259197 8.224 10.158 10.484 -0.6222 -0.5339 -1.2849 875TIP3 OH259198 10.476 5.820 12.963 0.5519 0.2420 -0.3552 875TIP3 H159199 10.521 5.745 12.925 0.2776 0.3004 -0.8115 875TIP3 H259200 10.506 5.824 13.053 -0.6389 -1.3949 0.1578 876TIP3 OH259201 3.641 3.194 11.364 -0.2888 -0.2081 -0.1024 876TIP3 H159202 3.654 3.153 11.449 -0.8936 -0.4900 -0.1389 876TIP3 H259203 3.660 3.125 11.300 0.2681 0.0328 -0.1987 877TIP3 OH259204 5.748 4.724 12.245 -0.7383 -0.0670 0.5976 877TIP3 H159205 5.844 4.724 12.253 -0.7835 -0.9591 1.4021 877TIP3 H259206 5.728 4.801 12.192 0.5166 -0.6962 -0.8378 878TIP3 OH259207 6.210 2.512 10.863 0.2082 -0.7949 0.1620 878TIP3 H159208 6.183 2.597 10.829 2.0437 -0.1028 0.3712 878TIP3 H259209 6.280 2.531 10.925 0.9631 -2.4881 -0.1148 879TIP3 OH259210 5.046 6.610 2.071 -0.3178 -0.0642 0.0982 879TIP3 H159211 4.979 6.673 2.098 -1.5347 -1.0546 -0.5485 879TIP3 H259212 5.116 6.664 2.033 -0.9456 0.9537 0.3655 880TIP3 OH259213 0.036 6.751 13.285 -0.2606 -0.6655 -1.0214 880TIP3 H159214 -0.040 6.800 13.255 1.6839 2.5801 -1.0600 880TIP3 H259215 0.071 6.711 13.206 -0.1493 0.5090 -1.5851 881TIP3 OH259216 10.493 9.883 10.167 0.1414 0.5925 0.3740 881TIP3 H159217 10.500 9.963 10.116 0.5684 -0.8642 -1.9868 881TIP3 H259218 10.417 9.837 10.131 2.1117 -1.8039 -1.0462 882TIP3 OH259219 5.013 5.582 11.555 0.4694 1.0930 -0.1831 882TIP3 H159220 4.938 5.583 11.615 0.2473 1.3947 -0.4574 882TIP3 H259221 5.027 5.490 11.535 2.3597 0.6679 2.5480 883TIP3 OH259222 5.882 10.234 11.223 0.3646 -0.1894 -0.6409 883TIP3 H159223 5.922 10.241 11.310 0.3824 -1.3414 -0.5365 883TIP3 H259224 5.794 10.271 11.234 0.3463 -0.3798 -0.1135 884TIP3 OH259225 11.264 3.636 1.300 -0.0379 -0.0843 0.3863 884TIP3 H159226 11.198 3.587 1.349 0.9080 -2.8684 -0.9108 884TIP3 H259227 11.343 3.629 1.354 0.2030 -0.3808 0.0034 885TIP3 OH259228 9.643 9.785 12.625 0.5512 -0.8394 -0.1369 885TIP3 H159229 9.621 9.764 12.534 -0.4599 0.2053 -0.1470 885TIP3 H259230 9.673 9.701 12.662 -1.1765 -1.8013 -0.7946 886TIP3 OH259231 6.750 7.701 10.071 -0.3467 -0.1392 -0.1032 886TIP3 H159232 6.687 7.749 10.125 -1.2802 0.1564 -1.4303 886TIP3 H259233 6.835 7.725 10.108 -0.9494 -0.0194 1.2954 887TIP3 OH259234 11.276 1.964 12.817 0.1251 -0.7823 0.0965 887TIP3 H159235 11.234 1.881 12.796 1.8078 -1.8820 0.8100 887TIP3 H259236 11.334 1.943 12.891 0.6705 1.0083 0.2256 888TIP3 OH259237 3.567 4.524 12.706 -0.3362 -0.2016 0.4505 888TIP3 H159238 3.503 4.586 12.669 -0.7385 -1.6552 -1.4434 888TIP3 H259239 3.650 4.548 12.665 0.0215 0.6215 1.6229 889TIP3 OH259240 1.816 10.234 10.758 0.4419 0.2569 0.3673 889TIP3 H159241 1.797 10.173 10.829 -0.2698 -0.3655 -0.3415 889TIP3 H259242 1.738 10.233 10.704 0.7936 1.0862 -0.1728 890TIP3 OH259243 8.494 6.171 0.186 0.2817 -0.0959 0.4922 890TIP3 H159244 8.530 6.097 0.235 -0.1089 -0.7785 -0.2292 890TIP3 H259245 8.427 6.132 0.130 -1.8704 1.1688 2.0418 891TIP3 OH259246 2.313 1.050 13.071 -0.0664 -0.6772 -0.0357 891TIP3 H159247 2.332 0.960 13.045 2.4887 -0.4024 0.6351 891TIP3 H259248 2.378 1.103 13.025 -1.2401 0.8104 -0.0616 892TIP3 OH259249 3.548 11.532 8.652 -0.3172 0.0160 -0.3120 892TIP3 H159250 3.470 11.481 8.629 -1.6052 1.9562 -0.5908 892TIP3 H259251 3.523 11.623 8.633 1.5301 0.8629 0.9569 893TIP3 OH259252 0.090 0.945 0.044 -0.2194 -0.1860 0.2808 893TIP3 H159253 0.077 1.039 0.033 -1.4834 -0.4893 -1.1404 893TIP3 H259254 0.180 0.937 0.077 0.1154 1.4749 -0.1262 894TIP3 OH259255 9.873 2.489 13.538 -0.2802 -0.0780 0.1601 894TIP3 H159256 9.791 2.533 13.560 0.1887 0.7934 0.1914 894TIP3 H259257 9.941 2.545 13.575 0.3539 -0.4568 -0.4162 895TIP3 OH259258 3.408 10.021 8.422 0.3179 -0.1785 -0.6508 895TIP3 H159259 3.385 10.106 8.386 1.9169 -0.2050 -1.8244 895TIP3 H259260 3.504 10.020 8.424 0.3255 -1.0984 1.4559 896TIP3 OH259261 11.343 2.782 0.233 0.0346 -0.1408 0.8533 896TIP3 H159262 11.368 2.840 0.160 1.1324 -1.1927 0.3568 896TIP3 H259263 11.247 2.776 0.226 0.2117 -1.5861 -1.6373 897TIP3 OH259264 1.485 4.364 10.949 0.3596 -0.5092 0.0162 897TIP3 H159265 1.581 4.370 10.951 0.3064 0.7077 -0.2861 897TIP3 H259266 1.461 4.334 11.037 0.9514 0.5268 0.5461 898TIP3 OH259267 1.672 2.692 10.290 -0.7565 0.2432 -0.0385 898TIP3 H159268 1.604 2.636 10.253 0.2353 -0.8749 -0.2194 898TIP3 H259269 1.739 2.697 10.221 0.9692 -1.5991 1.3955 899TIP3 OH259270 10.032 6.528 1.449 0.2586 0.1122 0.2849 899TIP3 H159271 9.995 6.602 1.402 -0.8304 0.7420 2.0647 899TIP3 H259272 10.125 6.549 1.457 0.5398 -0.1481 -1.7476 900TIP3 OH259273 3.764 10.794 11.012 -0.6256 0.4116 0.4692 900TIP3 H159274 3.740 10.764 10.924 -1.3783 -1.1161 1.1533 900TIP3 H259275 3.693 10.852 11.038 -1.8952 -1.3545 1.1230 901TIP3 OH259276 8.402 4.774 11.560 0.6231 0.3199 -0.6676 901TIP3 H159277 8.483 4.723 11.567 0.2598 -0.1277 0.8378 901TIP3 H259278 8.342 4.717 11.512 1.0965 0.5250 -1.5130 902TIP3 OH259279 4.051 4.666 0.361 -0.0891 0.3876 -0.3377 902TIP3 H159280 4.145 4.664 0.341 0.0012 1.0778 -0.0114 902TIP3 H259281 4.046 4.650 0.455 -0.3333 -0.1377 -0.4386 903TIP3 OH259282 7.644 10.294 2.439 0.9120 -0.5830 0.3474 903TIP3 H159283 7.593 10.216 2.420 -0.1254 -0.0839 1.0341 903TIP3 H259284 7.671 10.326 2.353 -1.2101 -0.0082 -0.1449 904TIP3 OH259285 5.013 2.392 11.657 0.1013 0.1763 0.1288 904TIP3 H159286 5.041 2.335 11.585 2.4052 0.1989 0.9252 904TIP3 H259287 5.010 2.479 11.619 0.6266 0.0880 -0.1240 905TIP3 OH259288 9.695 1.344 9.194 -0.1256 -0.2591 -0.0113 905TIP3 H159289 9.720 1.430 9.160 0.5064 -0.2341 0.4947 905TIP3 H259290 9.745 1.335 9.275 -0.7618 -0.7835 0.3364 906TIP3 OH259291 4.651 11.039 10.634 0.2844 -0.0613 -0.0837 906TIP3 H159292 4.618 11.032 10.723 2.6311 0.3157 0.9039 906TIP3 H259293 4.661 11.134 10.620 0.0865 -0.1263 -0.6728 907TIP3 OH259294 4.588 7.363 13.116 -0.2957 -0.2100 -0.3940 907TIP3 H159295 4.589 7.360 13.212 2.5418 -0.5652 -0.3717 907TIP3 H259296 4.620 7.451 13.094 -1.6694 0.1559 -1.0730 908TIP3 OH259297 9.371 3.251 8.737 -0.1002 -0.2995 0.4916 908TIP3 H159298 9.454 3.294 8.715 -0.6149 0.2921 -0.3344 908TIP3 H259299 9.388 3.158 8.722 0.5733 -0.2352 0.8407 909TIP3 OH259300 9.789 11.379 11.307 0.2656 1.0066 0.2056 909TIP3 H159301 9.785 11.444 11.378 1.2963 1.0746 0.2139 909TIP3 H259302 9.863 11.407 11.254 0.3639 0.1564 -0.1154 910TIP3 OH259303 0.409 7.682 11.040 -0.4384 0.3183 -0.2412 910TIP3 H159304 0.320 7.646 11.041 -0.1107 -0.7844 -2.8967 910TIP3 H259305 0.464 7.610 11.011 1.4290 0.8893 1.6937 911TIP3 OH259306 10.822 0.218 10.093 -0.5573 -0.0137 -0.0890 911TIP3 H159307 10.791 0.209 10.003 -0.9959 0.4832 0.0080 911TIP3 H259308 10.883 0.292 10.089 -2.7056 1.9172 0.5222 912TIP3 OH259309 2.719 7.992 11.521 -0.5093 0.1743 0.3504 912TIP3 H159310 2.637 7.954 11.489 0.1810 -0.1184 -1.1656 912TIP3 H259311 2.707 8.000 11.615 -0.9139 -3.2829 0.6963 913TIP3 OH259312 1.898 6.104 9.872 -0.1515 1.1969 -0.3685 913TIP3 H159313 1.838 6.076 9.942 -0.3346 0.9359 -0.6241 913TIP3 H259314 1.922 6.193 9.895 1.9365 0.2518 1.4973 914TIP3 OH259315 2.485 4.259 0.032 0.5301 0.8098 -0.5148 914TIP3 H159316 2.432 4.252 0.111 0.6064 1.1039 -0.4346 914TIP3 H259317 2.427 4.299 -0.032 0.0691 -0.5904 -0.9920 915TIP3 OH259318 10.778 10.140 11.736 -0.0997 0.1467 0.2198 915TIP3 H159319 10.756 10.168 11.648 0.5682 -0.6579 -0.2148 915TIP3 H259320 10.874 10.134 11.737 0.0412 1.7263 1.4950 916TIP3 OH259321 9.576 4.716 8.818 0.4916 0.3554 0.8013 916TIP3 H159322 9.548 4.638 8.865 0.2495 -0.0600 -0.0223 916TIP3 H259323 9.545 4.703 8.729 1.0889 1.0609 0.4811 917TIP3 OH259324 5.704 7.476 12.363 0.9643 -0.4129 -0.1140 917TIP3 H159325 5.616 7.438 12.365 1.0035 -0.5496 -0.7895 917TIP3 H259326 5.705 7.529 12.283 1.1543 0.4255 0.4358 918TIP3 OH259327 3.791 9.646 11.371 -0.0498 0.1336 -0.3702 918TIP3 H159328 3.866 9.693 11.334 0.2026 0.3839 0.4486 918TIP3 H259329 3.829 9.572 11.417 -0.2653 0.4839 0.3917 919TIP3 OH259330 9.950 0.155 12.242 -0.6756 0.0052 0.2864 919TIP3 H159331 9.924 0.246 12.261 -0.8267 0.0351 -0.0530 919TIP3 H259332 9.874 0.118 12.198 -0.5804 -0.2633 0.3495 920TIP3 OH259333 6.619 9.662 8.853 -0.2613 -0.2743 -0.1365 920TIP3 H159334 6.651 9.730 8.794 1.3525 0.8329 1.8506 920TIP3 H259335 6.670 9.584 8.829 -0.7258 -0.2746 -1.1644 921TIP3 OH259336 3.607 1.328 13.581 0.2475 0.2254 -0.5733 921TIP3 H159337 3.653 1.256 13.536 -1.4754 -0.1706 -1.7870 921TIP3 H259338 3.676 1.372 13.631 1.5529 -1.6374 -0.5949 922TIP3 OH259339 0.651 11.418 2.482 0.9219 0.1508 -0.6454 922TIP3 H159340 0.596 11.410 2.560 -0.4931 -1.5685 -1.7287 922TIP3 H259341 0.719 11.480 2.507 -0.9745 1.6846 1.0755 923TIP3 OH259342 2.593 5.681 11.491 0.1072 0.3510 -0.0012 923TIP3 H159343 2.666 5.688 11.553 -0.5471 -2.8797 1.3825 923TIP3 H259344 2.516 5.710 11.541 0.0397 0.9297 -0.4411 924TIP3 OH259345 1.214 8.660 11.270 -0.4799 0.1469 0.7646 924TIP3 H159346 1.277 8.689 11.335 -1.0999 0.1876 1.3526 924TIP3 H259347 1.181 8.742 11.231 1.1198 0.1118 -0.8339 925TIP3 OH259348 6.007 9.007 10.375 0.4908 -0.0998 -0.3268 925TIP3 H159349 5.923 9.031 10.415 0.8832 -0.8444 1.0068 925TIP3 H259350 6.002 9.043 10.287 -1.1031 0.1463 -0.1771 926TIP3 OH259351 1.303 3.528 10.389 -0.2708 -0.4959 -0.0375 926TIP3 H159352 1.307 3.622 10.408 -0.1526 -0.3073 -0.9543 926TIP3 H259353 1.222 3.498 10.429 -0.5634 0.1036 -0.1758 927TIP3 OH259354 0.180 9.476 9.076 0.1775 0.1123 -0.2853 927TIP3 H159355 0.177 9.566 9.109 -0.0304 -0.0955 0.2699 927TIP3 H259356 0.272 9.460 9.056 0.4442 -0.0328 0.9806 928TIP3 OH259357 7.402 2.074 12.302 0.7130 -0.2637 0.1627 928TIP3 H159358 7.390 2.131 12.378 -1.5046 1.3633 -1.2711 928TIP3 H259359 7.470 2.118 12.250 -0.3819 0.7192 -0.5150 929TIP3 OH259360 0.944 3.374 9.918 0.2240 -0.0130 0.2898 929TIP3 H159361 0.997 3.314 9.865 -0.6081 -0.6533 0.1481 929TIP3 H259362 0.860 3.377 9.872 -0.5670 -0.6972 1.6528 930TIP3 OH259363 5.136 1.847 10.873 -0.3480 0.3537 0.3967 930TIP3 H159364 5.117 1.765 10.827 0.6367 0.4970 -0.2980 930TIP3 H259365 5.193 1.822 10.946 1.4287 0.5817 -0.8331 931TIP3 OH259366 2.441 8.683 9.224 -0.0204 0.2492 -0.1425 931TIP3 H159367 2.498 8.733 9.284 0.6244 -1.0257 0.3417 931TIP3 H259368 2.455 8.592 9.249 -0.6670 -0.2254 -1.4569 932TIP3 OH259369 1.501 10.938 9.858 -0.2040 -0.5528 -0.6588 932TIP3 H159370 1.516 10.971 9.947 -2.2835 -0.2874 -0.3565 932TIP3 H259371 1.426 10.879 9.866 -0.3507 -0.6269 -2.2221 933TIP3 OH259372 6.184 4.211 11.393 0.0975 -0.6257 -0.0100 933TIP3 H159373 6.112 4.254 11.346 -0.2763 -2.0596 -0.8203 933TIP3 H259374 6.256 4.272 11.386 -1.2208 1.2217 1.5143 934TIP3 OH259375 8.655 0.566 12.038 0.4479 0.4056 -0.2494 934TIP3 H159376 8.696 0.543 11.954 -2.6764 -1.0194 -1.5594 934TIP3 H259377 8.643 0.660 12.035 2.3061 0.6733 -0.3849 935TIP3 OH259378 8.340 7.290 10.050 1.0526 -0.2744 -0.1642 935TIP3 H159379 8.407 7.334 9.997 0.9162 -0.1850 -0.2615 935TIP3 H259380 8.385 7.270 10.132 1.6750 -1.6039 -0.7794 936TIP3 OH259381 6.887 1.218 10.424 -0.2208 0.1923 -0.3041 936TIP3 H159382 6.797 1.246 10.409 -0.6319 -0.9104 -0.0200 936TIP3 H259383 6.880 1.148 10.489 0.6075 -1.3337 -1.7568 937TIP3 OH259384 10.197 4.569 11.626 0.0145 -0.2611 0.6031 937TIP3 H159385 10.240 4.500 11.676 2.9488 -0.2782 -1.6315 937TIP3 H259386 10.245 4.648 11.649 -0.1139 0.1200 -0.3853 938TIP3 OH259387 3.198 6.263 11.324 0.0487 -0.5534 0.3802 938TIP3 H159388 3.237 6.183 11.360 0.8432 -0.3341 0.0258 938TIP3 H259389 3.127 6.231 11.269 2.7605 -1.3977 -3.0082 939TIP3 OH259390 1.554 0.644 2.047 -0.0575 -0.7835 -0.1915 939TIP3 H159391 1.643 0.664 2.017 -0.0880 -0.0824 0.1638 939TIP3 H259392 1.554 0.668 2.140 0.3661 -3.8918 0.7567 940TIP3 OH259393 4.478 10.988 3.484 -0.1210 -1.0445 0.1829 940TIP3 H159394 4.474 11.081 3.461 -0.8174 -0.5248 2.1947 940TIP3 H259395 4.489 10.943 3.400 -2.0045 0.7034 -1.0954 941TIP3 OH259396 4.335 4.733 11.160 -0.1744 0.4260 -0.2780 941TIP3 H159397 4.306 4.729 11.251 2.1993 0.1872 0.5312 941TIP3 H259398 4.381 4.816 11.153 -1.0062 0.8178 -1.5195 942TIP3 OH259399 1.801 4.235 13.038 0.0191 -0.3375 -0.2360 942TIP3 H159400 1.707 4.240 13.021 -0.1236 -0.2555 0.5426 942TIP3 H259401 1.824 4.145 13.016 -0.1326 -0.2195 -0.9241 943TIP3 OH259402 10.292 2.511 8.235 1.0009 0.0314 0.3631 943TIP3 H159403 10.311 2.600 8.205 1.0262 -0.4891 -1.2150 943TIP3 H259404 10.200 2.515 8.262 0.2007 -0.0398 -2.1153 944TIP3 OH259405 10.876 6.879 13.498 -0.1384 -0.0902 0.2473 944TIP3 H159406 10.936 6.814 13.536 -0.8292 -1.4275 -0.8340 944TIP3 H259407 10.848 6.932 13.572 1.6871 0.0089 0.9243 945TIP3 OH259408 2.801 3.182 5.041 0.0922 0.4133 -0.2637 945TIP3 H159409 2.838 3.198 5.127 -0.1702 1.1832 -0.2825 945TIP3 H259410 2.814 3.264 4.993 0.4579 -0.0850 -1.0408 946TIP3 OH259411 6.539 2.096 10.468 -0.4844 -0.1707 0.1233 946TIP3 H159412 6.579 2.009 10.466 0.8717 0.3547 1.4981 946TIP3 H259413 6.546 2.128 10.378 -0.4092 -1.2320 -0.2611 947TIP3 OH259414 5.753 11.183 9.747 -0.6268 -0.6563 0.3716 947TIP3 H159415 5.764 11.219 9.659 2.3958 -0.8701 0.5247 947TIP3 H259416 5.811 11.107 9.748 3.0971 1.8100 3.7560 948TIP3 OH259417 2.918 10.295 13.409 0.6598 0.0344 0.4970 948TIP3 H159418 2.867 10.298 13.490 1.1104 -0.9523 0.8346 948TIP3 H259419 2.968 10.213 13.415 -1.8366 -1.8873 -2.3248 949TIP3 OH259420 2.038 0.041 10.337 0.4213 0.5298 -0.2017 949TIP3 H159421 2.115 0.086 10.373 0.4992 0.4831 -0.3089 949TIP3 H259422 1.965 0.098 10.359 0.1591 -0.5446 1.9572 950TIP3 OH259423 5.392 2.784 9.826 -0.0014 -0.6913 -0.4801 950TIP3 H159424 5.461 2.791 9.892 -0.0390 2.3992 -0.6234 950TIP3 H259425 5.314 2.759 9.875 0.2844 0.1549 0.4259 951TIP3 OH259426 9.743 8.723 13.037 0.5090 0.6865 0.4343 951TIP3 H159427 9.751 8.724 13.133 -0.0828 1.4128 0.4869 951TIP3 H259428 9.652 8.702 13.021 0.5841 0.6646 0.0273 952TIP3 OH259429 1.256 10.596 11.442 0.1777 0.0568 0.1401 952TIP3 H159430 1.278 10.583 11.535 -0.2649 -2.8320 -0.0544 952TIP3 H259431 1.331 10.644 11.407 -0.2228 2.3717 2.1922 953TIP3 OH259432 8.427 1.060 9.460 -0.2936 0.0475 0.9364 953TIP3 H159433 8.355 1.121 9.450 -0.4120 -0.0088 1.3945 953TIP3 H259434 8.461 1.047 9.372 0.8385 2.1092 1.0064 954TIP3 OH259435 7.731 5.249 3.047 0.0460 -0.3374 -0.6486 954TIP3 H159436 7.783 5.325 3.074 -0.4869 0.2041 -1.1022 954TIP3 H259437 7.735 5.249 2.952 0.8812 -1.5000 -0.6299 955TIP3 OH259438 0.358 7.931 11.144 -0.5353 0.4063 -0.1169 955TIP3 H159439 0.326 7.841 11.136 -3.2253 1.2814 -0.1070 955TIP3 H259440 0.334 7.973 11.061 0.3347 1.2499 0.0270 956TIP3 OH259441 0.379 7.606 12.839 -0.3262 -0.2445 0.3187 956TIP3 H159442 0.436 7.645 12.906 -1.4778 -1.5059 2.1406 956TIP3 H259443 0.300 7.660 12.843 0.0231 0.3922 -0.9122 957TIP3 OH259444 7.407 10.635 11.964 0.6323 -0.3113 0.6276 957TIP3 H159445 7.335 10.633 11.900 -0.1595 -2.3679 1.5006 957TIP3 H259446 7.388 10.563 12.023 2.8898 -0.2479 1.5100 958TIP3 OH259447 6.266 11.083 2.257 0.0172 -0.4454 -0.5370 958TIP3 H159448 6.176 11.114 2.263 0.5506 1.0858 0.3291 958TIP3 H259449 6.314 11.137 2.321 1.5135 -1.3272 -0.8606 959TIP3 OH259450 6.538 9.510 9.942 -0.1410 -0.2987 -0.3262 959TIP3 H159451 6.482 9.443 9.901 0.0407 -0.7639 0.1757 959TIP3 H259452 6.478 9.581 9.965 -0.2625 -0.0599 -1.3180 960TIP3 OH259453 4.816 8.707 10.341 0.2963 -0.5002 0.3608 960TIP3 H159454 4.874 8.669 10.407 -0.9234 -1.8762 0.7039 960TIP3 H259455 4.746 8.642 10.331 -2.0408 1.7448 1.1182 961TIP3 OH259456 11.167 1.211 11.629 0.2326 0.0959 -0.0923 961TIP3 H159457 11.220 1.140 11.666 -2.4450 -2.5530 -0.9466 961TIP3 H259458 11.084 1.207 11.677 -0.5761 1.6439 -1.2628 962TIP3 OH259459 3.391 6.801 9.387 -0.0981 0.1295 0.0940 962TIP3 H159460 3.360 6.741 9.454 -1.3675 1.8630 1.1319 962TIP3 H259461 3.421 6.877 9.435 1.7311 0.2700 -1.1727 963TIP3 OH259462 11.008 8.879 9.724 -0.1542 0.1550 -0.6085 963TIP3 H159463 11.066 8.814 9.685 0.7760 -0.6214 1.8250 963TIP3 H259464 11.064 8.927 9.785 -1.7048 0.4521 0.6564 964TIP3 OH259465 2.260 4.751 13.474 0.0674 0.3767 0.5279 964TIP3 H159466 2.238 4.707 13.556 -0.6680 0.9161 0.6351 964TIP3 H259467 2.251 4.844 13.493 0.9969 0.5601 0.1376 965TIP3 OH259468 11.370 6.819 2.278 -0.3794 0.0163 0.1302 965TIP3 H159469 11.452 6.815 2.229 -0.5287 -0.9484 -0.0638 965TIP3 H259470 11.367 6.908 2.312 0.5780 0.1740 -0.1570 966TIP3 OH259471 11.219 0.398 10.919 -0.2482 -0.3633 -0.2199 966TIP3 H159472 11.259 0.311 10.925 0.2813 -0.1278 -0.3465 966TIP3 H259473 11.125 0.381 10.920 -0.1624 -1.0318 -1.4564 967TIP3 OH259474 5.742 4.882 10.933 0.0581 0.0426 -0.1584 967TIP3 H159475 5.708 4.912 10.849 -2.4641 1.2252 1.1796 967TIP3 H259476 5.784 4.959 10.971 -2.1255 0.6601 1.1883 968TIP3 OH259477 2.283 3.468 10.387 0.0175 -0.3869 0.1757 968TIP3 H159478 2.279 3.458 10.482 -0.0278 -0.2257 0.1891 968TIP3 H259479 2.193 3.488 10.361 -0.6526 -3.3257 -0.2245 969TIP3 OH259480 7.870 11.332 13.392 -0.1511 -0.2858 0.5254 969TIP3 H159481 7.902 11.404 13.338 2.7021 -2.1614 -0.5264 969TIP3 H259482 7.806 11.286 13.338 -0.7157 0.4693 0.5494 970TIP3 OH259483 5.907 11.588 10.283 -0.6495 -0.1014 -0.8583 970TIP3 H159484 5.914 11.634 10.367 -0.1664 -1.9072 0.1315 970TIP3 H259485 5.855 11.647 10.228 -0.2938 1.4858 0.4296 971TIP3 OH259486 7.168 4.478 11.392 0.1284 0.3305 -0.0893 971TIP3 H159487 7.245 4.448 11.441 -0.2495 -0.0671 0.2730 971TIP3 H259488 7.144 4.561 11.434 -0.8156 -0.5114 1.1114 972TIP3 OH259489 1.172 4.350 8.881 -0.3176 -0.3475 -0.0334 972TIP3 H159490 1.157 4.325 8.790 0.5507 -1.1602 0.0273 972TIP3 H259491 1.225 4.278 8.917 0.8660 0.8025 0.6103 973TIP3 OH259492 6.404 0.718 10.475 -0.0123 0.1589 -0.2470 973TIP3 H159493 6.450 0.651 10.526 0.9327 -0.0969 -1.3935 973TIP3 H259494 6.323 0.675 10.446 -1.2029 0.7069 2.0313 974TIP3 OH259495 11.089 1.785 11.500 -0.0333 -0.7081 -0.0153 974TIP3 H159496 11.101 1.862 11.444 -0.6304 -0.5081 0.1233 974TIP3 H259497 11.178 1.754 11.516 0.1496 -0.8620 -1.1916 975TIP3 OH259498 3.466 0.627 13.577 0.8637 -0.9694 0.6494 975TIP3 H159499 3.427 0.540 13.574 -2.7994 0.4933 -0.6566 975TIP3 H259500 3.493 0.644 13.486 -0.3227 -0.0802 0.4345 976TIP3 OH259501 2.174 0.938 9.916 -0.2431 -0.1254 0.0076 976TIP3 H159502 2.167 0.869 9.849 2.4124 -0.3053 -0.2212 976TIP3 H259503 2.174 1.020 9.866 0.1963 -0.1812 -0.0935 977TIP3 OH259504 3.794 0.826 2.375 -0.0203 -0.5648 0.0419 977TIP3 H159505 3.752 0.784 2.301 1.1389 -0.9211 -0.4403 977TIP3 H259506 3.858 0.885 2.336 1.1071 -1.2807 0.7267 978TIP3 OH259507 2.550 10.141 2.294 0.7423 -0.6201 -0.2938 978TIP3 H159508 2.604 10.070 2.260 -1.5002 -2.2336 -0.6833 978TIP3 H259509 2.572 10.146 2.387 1.9614 -0.8184 -0.5587 979TIP3 OH259510 7.439 1.045 11.868 -0.3691 0.3054 1.0627 979TIP3 H159511 7.488 1.025 11.788 0.7916 0.3108 1.7472 979TIP3 H259512 7.368 0.981 11.870 0.3638 -0.5292 0.6985 980TIP3 OH259513 6.215 5.227 9.639 0.1909 0.1014 -0.6060 980TIP3 H159514 6.142 5.207 9.697 -1.7566 1.6310 -2.3409 980TIP3 H259515 6.257 5.304 9.678 -0.9604 0.9824 -1.0496 981TIP3 OH259516 5.293 3.744 0.353 -0.5266 0.1105 -0.4074 981TIP3 H159517 5.312 3.789 0.271 2.5391 -1.1630 -0.5353 981TIP3 H259518 5.281 3.653 0.328 2.5689 -0.7107 0.5826 982TIP3 OH259519 6.343 1.469 0.246 -0.3463 -0.0538 0.6909 982TIP3 H159520 6.428 1.475 0.289 -0.3686 0.9617 0.6152 982TIP3 H259521 6.288 1.419 0.306 0.4449 -1.2246 0.4899 983TIP3 OH259522 3.035 5.389 12.468 0.1944 0.6775 -0.0949 983TIP3 H159523 3.123 5.419 12.492 0.7480 0.0336 -1.2496 983TIP3 H259524 2.987 5.470 12.452 1.7546 1.1270 -3.4631 984TIP3 OH259525 2.260 3.762 11.594 0.6122 0.2007 -0.3803 984TIP3 H159526 2.225 3.843 11.555 0.9618 0.2964 -0.4983 984TIP3 H259527 2.249 3.774 11.688 -1.9475 -0.7945 -0.4663 985TIP3 OH259528 11.593 7.153 12.842 -1.2279 -0.4939 -0.4981 985TIP3 H159529 11.665 7.096 12.871 -1.4644 -1.1151 -1.1149 985TIP3 H259530 11.622 7.189 12.759 -0.7589 0.9066 0.2517 986TIP3 OH259531 11.340 1.668 9.458 -0.1838 0.0565 0.2971 986TIP3 H159532 11.391 1.612 9.516 -2.4760 0.7592 3.2105 986TIP3 H259533 11.372 1.646 9.370 1.2773 -3.4146 1.5115 987TIP3 OH259534 4.379 2.383 0.411 0.3554 -0.3103 0.6553 987TIP3 H159535 4.461 2.334 0.413 0.2855 -0.7095 -2.1610 987TIP3 H259536 4.392 2.449 0.343 -0.9635 0.9656 1.5926 988TIP3 OH259537 4.937 2.581 3.078 0.6873 0.0143 0.0893 988TIP3 H159538 4.948 2.583 2.983 1.3129 0.5992 0.1666 988TIP3 H259539 4.844 2.560 3.091 0.2456 1.3848 -0.6703 989TIP3 OH259540 6.564 4.741 11.701 -0.0942 -0.5012 0.2905 989TIP3 H159541 6.618 4.798 11.647 0.4172 -0.8341 0.4402 989TIP3 H259542 6.613 4.734 11.784 -0.8500 -0.0208 0.7837 990TIP3 OH259543 6.575 4.749 0.761 0.5883 0.7838 -0.3837 990TIP3 H159544 6.598 4.664 0.800 -1.6421 0.1267 -0.3293 990TIP3 H259545 6.563 4.730 0.668 -0.9459 0.7719 -0.2052 991TIP3 OH259546 10.526 2.391 2.301 0.2395 -0.0880 0.3672 991TIP3 H159547 10.609 2.393 2.254 0.8111 1.1775 1.3907 991TIP3 H259548 10.517 2.300 2.329 1.5601 -0.1196 0.7375 992TIP3 OH259549 2.281 4.058 13.378 0.0239 -0.2079 -0.1325 992TIP3 H159550 2.215 4.070 13.446 -0.1187 -0.1961 -0.2729 992TIP3 H259551 2.322 4.144 13.367 1.5163 -0.6482 1.4382 993TIP3 OH259552 2.722 3.287 12.041 -0.1743 -0.1024 -0.0606 993TIP3 H159553 2.772 3.206 12.045 -1.4883 -0.9501 -0.2233 993TIP3 H259554 2.643 3.264 11.993 -1.1262 0.9824 0.9319 994TIP3 OH259555 7.789 9.304 9.191 0.3788 -0.5893 0.1901 994TIP3 H159556 7.835 9.375 9.236 0.8632 -0.3094 -0.7259 994TIP3 H259557 7.851 9.231 9.190 0.4168 -0.5526 -0.1390 995TIP3 OH259558 5.952 0.660 3.624 -0.0191 0.5319 -0.0676 995TIP3 H159559 5.967 0.754 3.637 -0.7839 1.0555 -2.4422 995TIP3 H259560 5.980 0.643 3.534 1.0559 -1.7703 0.6281 996TIP3 OH259561 10.176 2.711 13.332 -0.1010 -0.8439 -0.2051 996TIP3 H159562 10.266 2.695 13.305 -0.1166 0.0841 -0.8257 996TIP3 H259563 10.128 2.634 13.302 0.1949 -0.6058 -1.3089 997TIP3 OH259564 0.623 4.331 12.563 0.3503 0.2285 -0.6479 997TIP3 H159565 0.567 4.352 12.488 0.5351 -1.5639 -1.3345 997TIP3 H259566 0.588 4.248 12.596 0.0175 1.1643 1.5408 998TIP3 OH259567 6.560 10.942 9.843 0.1299 0.1986 0.1211 998TIP3 H159568 6.556 11.009 9.775 1.0190 0.4831 0.3385 998TIP3 H259569 6.650 10.911 9.841 0.6159 1.3016 2.1834 999TIP3 OH259570 11.225 2.801 13.565 -0.0179 0.2804 -0.8934 999TIP3 H159571 11.170 2.723 13.558 -0.0615 0.1239 0.7678 999TIP3 H259572 11.176 2.869 13.520 -0.6762 -0.3068 -1.0851 1000TIP3 OH259573 5.901 2.082 12.815 -0.4205 0.0665 0.0512 1000TIP3 H159574 5.969 2.143 12.841 0.0535 -1.5203 2.9631 1000TIP3 H259575 5.888 2.099 12.721 0.3886 3.7925 0.4666 1001TIP3 OH259576 4.744 10.771 10.603 -0.0205 0.2741 0.3148 1001TIP3 H159577 4.699 10.850 10.634 0.7058 1.9446 -2.4954 1001TIP3 H259578 4.831 10.801 10.579 0.3528 -1.4445 -0.6245 1002TIP3 OH259579 10.908 9.507 12.105 0.0259 -0.5079 0.3856 1002TIP3 H159580 10.847 9.526 12.176 -2.0801 -0.1957 -1.4119 1002TIP3 H259581 10.905 9.584 12.049 2.1427 -0.4720 0.2156 1003TIP3 OH259582 0.104 8.367 9.914 0.0800 -0.1810 0.0718 1003TIP3 H159583 0.018 8.393 9.882 0.5766 2.4826 0.6964 1003TIP3 H259584 0.160 8.368 9.837 -0.3921 -1.9439 -0.3414 1004TIP3 OH259585 5.248 8.052 0.822 -0.0193 -0.2917 -0.2266 1004TIP3 H159586 5.281 8.131 0.779 -1.3845 0.8931 0.8091 1004TIP3 H259587 5.320 8.023 0.877 -0.5047 2.1562 1.8787 1005TIP3 OH259588 3.027 4.364 9.967 0.9621 -0.7626 -0.2995 1005TIP3 H159589 3.028 4.362 10.063 0.6740 -0.1188 -0.2785 1005TIP3 H259590 3.006 4.274 9.941 -0.3573 -0.6279 0.2653 1006TIP3 OH259591 5.813 0.752 12.334 0.3678 0.1252 0.1498 1006TIP3 H159592 5.719 0.739 12.330 0.7381 -3.2421 -1.3036 1006TIP3 H259593 5.841 0.706 12.413 0.9031 -0.0096 -0.1073 1007TIP3 OH259594 2.459 1.716 10.940 0.1649 0.0848 0.5801 1007TIP3 H159595 2.451 1.727 11.035 -3.0482 -0.1289 0.4341 1007TIP3 H259596 2.397 1.646 10.919 2.3075 -1.3222 -1.4808 1008TIP3 OH259597 10.634 0.908 12.967 -0.2259 0.0539 0.2756 1008TIP3 H159598 10.574 0.883 12.897 0.8536 -0.9633 -0.3115 1008TIP3 H259599 10.648 1.002 12.954 -0.9680 0.1102 -0.1329 1009TIP3 OH259600 2.824 0.997 11.400 -0.5466 0.4052 0.3364 1009TIP3 H159601 2.879 1.018 11.324 -0.4401 0.7058 0.4988 1009TIP3 H259602 2.879 1.015 11.476 -0.4835 -0.3569 0.4869 1010TIP3 OH259603 3.183 1.178 12.525 -0.2720 0.0340 -0.0388 1010TIP3 H159604 3.110 1.190 12.464 -1.1668 -0.0862 0.9781 1010TIP3 H259605 3.176 1.087 12.555 0.6062 -0.1365 -0.3016 1011TIP3 OH259606 5.884 1.452 9.219 -0.1313 -0.3798 0.0807 1011TIP3 H159607 5.899 1.366 9.180 0.4235 0.7603 -2.4382 1011TIP3 H259608 5.805 1.485 9.175 -0.0640 0.6008 0.6574 1012TIP3 OH259609 0.254 2.351 10.598 0.1554 0.0269 0.6554 1012TIP3 H159610 0.249 2.377 10.506 3.4560 -0.3581 0.2222 1012TIP3 H259611 0.270 2.257 10.596 -1.8365 -0.3947 1.7851 1013TIP3 OH259612 10.216 11.061 0.009 -0.0105 -0.0495 0.5451 1013TIP3 H159613 10.215 11.008 0.089 0.4546 -0.4081 0.3176 1013TIP3 H259614 10.153 11.131 0.026 -0.4834 -0.5559 0.9327 1014TIP3 OH259615 3.594 7.994 11.078 0.2297 0.1287 -0.6954 1014TIP3 H159616 3.510 7.949 11.071 -0.0695 0.6824 -0.7702 1014TIP3 H259617 3.639 7.974 10.997 -0.1643 0.4740 -1.0067 1015TIP3 OH259618 7.508 11.098 9.870 0.2908 0.1782 -0.1642 1015TIP3 H159619 7.466 11.128 9.951 -0.2963 -0.3422 -0.2649 1015TIP3 H259620 7.476 11.008 9.859 0.0651 0.3722 -1.1759 1016TIP3 OH259621 6.157 8.244 10.917 -0.0641 -0.2703 0.6977 1016TIP3 H159622 6.066 8.260 10.896 -0.1087 0.1729 1.2091 1016TIP3 H259623 6.190 8.190 10.845 -0.8557 -0.8386 0.7562 1017TIP3 OH259624 7.208 10.062 11.013 -0.1807 -0.1885 0.0874 1017TIP3 H159625 7.181 10.006 11.086 -0.7023 -0.0275 0.0190 1017TIP3 H259626 7.127 10.098 10.978 0.0947 0.0239 -0.3462 1018TIP3 OH259627 0.550 8.529 0.139 0.2188 0.3366 0.4126 1018TIP3 H159628 0.531 8.443 0.177 0.0470 0.1707 -0.0374 1018TIP3 H259629 0.616 8.511 0.072 -0.1369 0.4914 0.0210 1019TIP3 OH259630 0.076 8.115 8.744 0.0000 0.1442 -0.1514 1019TIP3 H159631 0.041 8.202 8.726 0.3532 0.5796 1.1531 1019TIP3 H259632 0.125 8.093 8.665 0.1366 1.2475 -0.4011 1020TIP3 OH259633 6.332 3.667 12.358 0.1233 0.3585 -0.2911 1020TIP3 H159634 6.296 3.659 12.447 2.4595 0.8561 0.7694 1020TIP3 H259635 6.293 3.595 12.310 -2.0968 0.7380 0.7805 1021TIP3 OH259636 8.395 2.324 10.288 -0.1708 -0.4681 -0.7364 1021TIP3 H159637 8.339 2.247 10.293 -0.4827 -0.1963 2.1020 1021TIP3 H259638 8.350 2.390 10.342 1.9044 0.3990 0.0740 1022TIP3 OH259639 10.359 9.427 12.354 0.4299 -0.3942 0.5219 1022TIP3 H159640 10.407 9.495 12.306 1.1223 -1.8250 -0.8927 1022TIP3 H259641 10.353 9.354 12.293 -0.5014 -1.5415 1.9155 1023TIP3 OH259642 0.614 6.910 13.575 0.4479 -0.5419 0.0624 1023TIP3 H159643 0.553 6.979 13.547 1.0762 0.2853 0.6547 1023TIP3 H259644 0.561 6.830 13.577 -0.2713 -0.1092 -0.7726 1024TIP3 OH259645 4.236 4.478 11.879 -0.0452 -0.3900 0.3372 1024TIP3 H159646 4.192 4.399 11.913 1.3565 -0.4190 2.2323 1024TIP3 H259647 4.308 4.493 11.940 0.5981 1.5423 -0.8303 1025TIP3 OH259648 11.329 6.614 11.392 0.0937 -0.6413 -0.6721 1025TIP3 H159649 11.287 6.615 11.305 -0.4279 1.7755 -0.4774 1025TIP3 H259650 11.361 6.703 11.404 -0.8157 -0.5945 2.0780 1026TIP3 OH259651 11.306 9.369 11.194 -0.4506 -0.0335 -0.4288 1026TIP3 H159652 11.236 9.434 11.199 0.4396 0.8955 3.3811 1026TIP3 H259653 11.262 9.285 11.201 -1.3204 0.4845 0.7167 1027TIP3 OH259654 11.295 4.210 1.789 0.0706 -0.2049 0.0110 1027TIP3 H159655 11.263 4.120 1.785 -0.5324 0.0456 -1.3049 1027TIP3 H259656 11.257 4.253 1.712 1.2293 0.8944 0.0174 1028TIP3 OH259657 1.241 1.449 12.005 0.3672 0.0294 -0.0977 1028TIP3 H159658 1.239 1.357 11.980 -0.7350 -0.3025 1.1000 1028TIP3 H259659 1.165 1.488 11.961 0.8452 0.3925 -0.6242 1029TIP3 OH259660 3.709 1.985 1.520 -0.1471 -0.1151 0.5375 1029TIP3 H159661 3.724 1.912 1.580 -0.4333 -0.1332 0.5893 1029TIP3 H259662 3.625 2.021 1.548 -0.0835 0.1325 0.4076 1030TIP3 OH259663 11.096 11.144 11.763 -0.3640 0.2047 -0.3158 1030TIP3 H159664 11.190 11.152 11.748 -0.2927 0.2467 0.1209 1030TIP3 H259665 11.089 11.099 11.848 -0.7284 0.9205 0.0445 1031TIP3 OH259666 0.026 4.920 12.391 -0.2558 0.2468 -0.0700 1031TIP3 H159667 -0.022 4.969 12.324 -2.4192 -1.5596 0.0622 1031TIP3 H259668 0.014 4.971 12.472 0.4595 1.2343 -0.5503 1032TIP3 OH259669 11.101 2.904 9.087 -0.5943 -0.3740 -0.5013 1032TIP3 H159670 11.103 2.995 9.058 -0.1798 -0.0925 0.3717 1032TIP3 H259671 11.011 2.890 9.116 -0.2381 0.3299 1.0592 1033TIP3 OH259672 10.058 0.290 10.577 -0.4738 0.7464 -0.4914 1033TIP3 H159673 9.982 0.282 10.634 0.0052 1.3883 0.2467 1033TIP3 H259674 10.076 0.200 10.550 0.9261 -0.0090 2.5384 1034TIP3 OH259675 1.042 2.212 13.346 0.2102 -0.5613 -0.0000 1034TIP3 H159676 1.075 2.186 13.260 -2.1450 -1.5194 -0.6846 1034TIP3 H259677 1.074 2.301 13.358 1.0247 -0.5975 -1.6273 1035TIP3 OH259678 3.211 10.975 10.182 0.0128 0.0750 -0.1836 1035TIP3 H159679 3.179 11.043 10.122 0.1997 0.3290 -0.0010 1035TIP3 H259680 3.154 10.982 10.259 -0.1104 -0.1275 -0.2552 1036TIP3 OH259681 4.718 5.438 9.265 -0.2774 -0.4196 0.7048 1036TIP3 H159682 4.744 5.366 9.207 -0.2826 -0.6241 0.9536 1036TIP3 H259683 4.672 5.500 9.208 1.4396 0.3376 0.0736 1037TIP3 OH259684 0.017 0.761 4.253 0.1445 0.0260 0.1081 1037TIP3 H159685 0.084 0.708 4.211 0.2388 0.4018 -0.2237 1037TIP3 H259686 0.049 0.774 4.342 0.5072 0.1917 -0.0436 1038TIP3 OH259687 0.126 7.095 10.586 0.2910 -0.1444 -0.1463 1038TIP3 H159688 0.177 7.176 10.590 0.6223 -0.3767 2.6600 1038TIP3 H259689 0.056 7.108 10.650 0.5989 -2.1749 0.7017 1039TIP3 OH259690 1.406 10.326 10.339 -0.0330 0.3822 0.2520 1039TIP3 H159691 1.348 10.284 10.403 0.5196 0.1305 0.5933 1039TIP3 H259692 1.462 10.255 10.308 1.3542 0.9882 1.3169 1040TIP3 OH259693 5.011 2.704 12.075 0.2641 -0.1689 0.7684 1040TIP3 H159694 4.975 2.735 11.992 -0.5864 0.2431 1.2854 1040TIP3 H259695 5.105 2.720 12.067 0.0701 0.8121 0.2823 1041TIP3 OH259696 3.642 7.162 11.054 -0.1749 -0.2118 -0.2633 1041TIP3 H159697 3.569 7.214 11.020 -1.1659 -1.3048 0.1342 1041TIP3 H259698 3.645 7.086 10.996 -0.1078 -0.7501 0.4471 1042TIP3 OH259699 0.351 7.837 12.470 0.0754 -0.4800 0.4978 1042TIP3 H159700 0.325 7.847 12.378 1.2111 0.9077 0.3031 1042TIP3 H259701 0.407 7.759 12.471 -1.1896 -1.4308 0.3203 1043TIP3 OH259702 0.093 4.445 10.126 -0.4152 0.5161 0.0531 1043TIP3 H159703 0.003 4.460 10.156 -0.5981 -0.2186 -0.1335 1043TIP3 H259704 0.112 4.521 10.071 0.0746 2.1592 2.3029 1044TIP3 OH259705 0.115 7.962 12.608 -0.1247 0.0491 -0.1833 1044TIP3 H159706 0.142 7.900 12.540 -0.1356 0.8256 -0.9114 1044TIP3 H259707 0.177 8.034 12.601 -0.8595 0.6966 -0.1856 1045TIP3 OH259708 4.300 8.829 12.050 -0.3789 -0.0542 -0.0573 1045TIP3 H159709 4.208 8.840 12.072 -0.1056 -0.1513 1.2423 1045TIP3 H259710 4.334 8.773 12.120 0.6191 -0.1952 -0.6393 1046TIP3 OH259711 2.802 2.443 9.030 -0.7254 0.4359 0.4291 1046TIP3 H159712 2.757 2.466 8.949 0.4593 -0.5454 -0.5479 1046TIP3 H259713 2.865 2.514 9.044 -1.6871 1.1736 1.1196 1047TIP3 OH259714 4.720 10.804 12.567 0.3361 -1.2963 0.2647 1047TIP3 H159715 4.662 10.805 12.643 1.8317 0.9719 1.5115 1047TIP3 H259716 4.735 10.896 12.547 -1.4543 -1.7079 -4.0725 1048TIP3 OH259717 3.985 11.502 8.943 -0.4284 0.0725 0.4802 1048TIP3 H159718 4.009 11.508 8.850 1.5017 -0.1960 0.9172 1048TIP3 H259719 3.918 11.433 8.946 -0.7794 0.3232 -0.7357 1049TIP3 OH259720 1.365 0.049 11.038 0.5423 0.0029 -0.2499 1049TIP3 H159721 1.309 0.096 11.100 1.7385 -0.0549 0.9412 1049TIP3 H259722 1.375 0.108 10.964 -1.3452 -0.1313 -0.6631 1050TIP3 OH259723 5.581 0.290 9.919 -0.0519 -0.0229 -0.0912 1050TIP3 H159724 5.542 0.356 9.976 -0.2352 1.1629 -1.5241 1050TIP3 H259725 5.515 0.276 9.851 0.8567 -0.1260 -0.9656 1051TIP3 OH259726 10.083 8.448 9.849 0.2925 -0.6250 0.0179 1051TIP3 H159727 10.030 8.435 9.770 0.7958 -0.5229 -0.3446 1051TIP3 H259728 10.170 8.471 9.815 -0.1260 2.1505 0.5757 1052TIP3 OH259729 4.712 8.731 12.767 0.4003 -0.5315 0.3968 1052TIP3 H159730 4.756 8.648 12.784 -0.4288 -1.2476 -0.8154 1052TIP3 H259731 4.765 8.773 12.699 -0.4871 -1.2144 -0.7728 1053TIP3 OH259732 10.617 7.114 11.185 -0.1870 -0.2956 -0.5282 1053TIP3 H159733 10.560 7.128 11.110 1.2207 1.7715 -1.3182 1053TIP3 H259734 10.558 7.108 11.260 -1.5901 -1.7736 -1.6804 1054TIP3 OH259735 2.674 4.245 9.958 0.2721 -1.0541 0.6325 1054TIP3 H159736 2.686 4.259 10.052 -1.3280 -0.4572 0.7832 1054TIP3 H259737 2.584 4.272 9.942 0.7917 -0.3092 -1.2457 1055TIP3 OH259738 5.261 7.156 13.365 -0.7770 -0.1924 -0.1922 1055TIP3 H159739 5.342 7.120 13.329 -0.1372 0.4198 0.5727 1055TIP3 H259740 5.269 7.142 13.460 -1.4604 0.0794 -0.0866 1056TIP3 OH259741 3.635 1.750 11.469 -0.3041 0.0204 0.1819 1056TIP3 H159742 3.689 1.685 11.424 -1.1932 -2.8318 2.9055 1056TIP3 H259743 3.687 1.776 11.545 -1.3185 -0.0534 0.9120 1057TIP3 OH259744 5.044 5.451 2.680 -0.1277 -0.5337 0.4346 1057TIP3 H159745 5.070 5.543 2.685 2.1271 -0.6902 -4.0046 1057TIP3 H259746 4.950 5.453 2.664 -0.0211 1.0291 -0.0992 1058TIP3 OH259747 4.209 0.490 12.727 -0.8001 0.0370 -0.1509 1058TIP3 H159748 4.173 0.576 12.704 -0.5291 0.7505 1.9071 1058TIP3 H259749 4.301 0.508 12.745 -1.3405 -0.0349 3.2017 1059TIP3 OH259750 4.041 2.516 9.661 -0.0125 -0.2830 0.1452 1059TIP3 H159751 3.957 2.561 9.675 0.8786 1.5641 -0.1066 1059TIP3 H259752 4.026 2.427 9.693 -1.7178 0.3258 1.2032 1060TIP3 OH259753 5.514 11.123 0.159 0.3889 0.3444 -0.3068 1060TIP3 H159754 5.491 11.038 0.122 0.8677 0.6386 -1.3111 1060TIP3 H259755 5.607 11.117 0.179 -0.0379 -0.1463 1.8501 1061TIP3 OH259756 4.121 2.105 0.156 0.0357 0.1248 0.1881 1061TIP3 H159757 4.216 2.095 0.151 0.0624 0.0214 0.8197 1061TIP3 H259758 4.088 2.053 0.082 0.4086 -0.9248 0.7412 1062TIP3 OH259759 5.517 3.290 10.134 0.1786 -0.1774 0.3491 1062TIP3 H159760 5.567 3.287 10.053 -0.3701 1.0298 -0.0553 1062TIP3 H259761 5.475 3.204 10.140 1.0250 -0.6277 -0.1150 1063TIP3 OH259762 8.068 10.696 12.209 -0.8273 -0.3948 0.3528 1063TIP3 H159763 8.022 10.739 12.281 -2.4070 -1.0436 -0.2145 1063TIP3 H259764 8.161 10.709 12.228 -1.2236 2.2221 0.7899 1064TIP3 OH259765 1.158 10.335 9.964 -0.6203 -0.3101 -0.1459 1064TIP3 H159766 1.211 10.395 10.017 -2.1287 0.8253 0.1431 1064TIP3 H259767 1.112 10.392 9.902 0.8346 -1.5639 -2.5293 1065TIP3 OH259768 11.557 4.859 0.042 -0.1345 -0.4199 0.8315 1065TIP3 H159769 11.484 4.917 0.022 1.2840 1.3966 0.7188 1065TIP3 H259770 11.516 4.775 0.061 -2.1310 -0.0636 -1.3786 1066TIP3 OH259771 5.479 1.442 9.616 0.2363 -0.4442 0.6863 1066TIP3 H159772 5.463 1.363 9.667 -1.0385 -1.5934 -1.3422 1066TIP3 H259773 5.469 1.414 9.525 0.9848 1.8038 -0.1521 1067TIP3 OH259774 10.071 4.039 10.777 -0.4682 0.2192 -0.2354 1067TIP3 H159775 10.126 4.074 10.707 0.0435 0.5324 0.3181 1067TIP3 H259776 9.988 4.018 10.733 -0.5830 1.5427 -0.7217 1068TIP3 OH259777 9.187 7.919 10.927 0.4697 0.0458 -0.0346 1068TIP3 H159778 9.240 7.986 10.884 -0.3726 0.6218 -0.2018 1068TIP3 H259779 9.156 7.961 11.007 1.4678 -0.7872 0.8272 1069TIP3 OH259780 11.210 1.421 10.015 -0.2373 0.2539 0.0411 1069TIP3 H159781 11.282 1.375 9.972 0.8423 3.1227 -1.5043 1069TIP3 H259782 11.245 1.450 10.099 0.2727 1.1773 -0.4772 1070TIP3 OH259783 1.289 7.068 13.162 -0.0755 0.3772 0.5002 1070TIP3 H159784 1.346 7.010 13.111 0.2649 -0.2974 1.6231 1070TIP3 H259785 1.346 7.104 13.230 -1.0980 -0.8959 2.1181 1071TIP3 OH259786 2.595 4.917 3.442 0.5078 -0.3596 0.1137 1071TIP3 H159787 2.583 4.852 3.511 -0.7615 -0.9449 -0.6317 1071TIP3 H259788 2.580 5.001 3.485 3.2653 -0.3973 1.3516 1072TIP3 OH259789 1.452 3.944 3.486 0.5358 -0.1213 0.1664 1072TIP3 H159790 1.530 3.895 3.459 0.3077 -1.8593 2.3223 1072TIP3 H259791 1.481 3.994 3.562 -0.4117 -0.7880 0.9852 1073TIP3 OH259792 0.456 1.644 0.943 0.1594 0.6234 0.0149 1073TIP3 H159793 0.477 1.589 0.868 -0.0755 -0.0620 0.4512 1073TIP3 H259794 0.541 1.669 0.980 0.4535 -3.6776 2.9244 1074TIP3 OH259795 11.434 11.051 11.332 -0.5946 0.2337 -0.1667 1074TIP3 H159796 11.437 11.106 11.255 1.3210 1.0287 0.4193 1074TIP3 H259797 11.402 11.108 11.402 -0.5699 0.0350 0.0110 1075TIP3 OH259798 9.100 7.563 8.292 -0.1829 0.0499 -0.1153 1075TIP3 H159799 9.120 7.560 8.199 0.7553 0.9047 0.0347 1075TIP3 H259800 9.019 7.614 8.297 -0.9555 -1.1093 -0.5445 1076TIP3 OH259801 5.970 0.733 10.977 0.4966 -0.2055 -0.6456 1076TIP3 H159802 6.014 0.782 10.907 0.8931 3.1579 1.7106 1076TIP3 H259803 5.877 0.735 10.953 0.6515 0.7231 -1.2063 1077TIP3 OH259804 9.637 3.588 9.571 -0.1830 -0.4849 -0.4851 1077TIP3 H159805 9.663 3.558 9.484 1.2536 1.2288 -0.7062 1077TIP3 H259806 9.565 3.650 9.554 0.1572 -0.0835 -0.4600 1078TIP3 OH259807 5.340 4.231 11.018 -0.1734 -0.0219 0.4932 1078TIP3 H159808 5.416 4.284 11.042 -1.0867 1.7937 -0.4263 1078TIP3 H259809 5.297 4.281 10.949 -0.7441 -2.3252 -0.9203 1079TIP3 OH259810 5.856 11.005 8.409 0.1412 -0.4754 -0.0773 1079TIP3 H159811 5.820 10.916 8.407 1.3897 -1.0003 0.3074 1079TIP3 H259812 5.805 11.052 8.342 -1.6282 -1.0280 0.8102 1080TIP3 OH259813 10.482 10.550 2.418 0.2484 0.0989 0.2625 1080TIP3 H159814 10.456 10.522 2.330 0.7316 -1.1585 0.5007 1080TIP3 H259815 10.493 10.645 2.410 -1.1061 0.2102 -0.6642 1081TIP3 OH259816 4.183 0.927 0.371 -0.4519 -0.5357 -0.3648 1081TIP3 H159817 4.232 0.847 0.390 2.2788 1.3187 1.2038 1081TIP3 H259818 4.198 0.943 0.278 1.0029 -0.6378 -0.1663 1082TIP3 OH259819 2.132 10.456 2.857 0.1338 0.0675 -0.0762 1082TIP3 H159820 2.063 10.456 2.922 0.5991 0.8640 0.4275 1082TIP3 H259821 2.111 10.382 2.800 -0.3313 -0.5758 0.9088 1083TIP3 OH259822 11.155 4.317 0.608 -0.1627 -0.9282 0.2189 1083TIP3 H159823 11.125 4.287 0.522 -1.3976 -2.1845 1.0441 1083TIP3 H259824 11.157 4.413 0.600 -0.9440 -0.9807 -0.9901 1084TIP3 OH259825 10.047 5.221 10.353 -0.1026 0.1502 -0.1753 1084TIP3 H159826 10.045 5.144 10.410 1.2180 0.7844 0.7847 1084TIP3 H259827 10.128 5.267 10.377 -0.8346 1.8234 -0.7502 1085TIP3 OH259828 1.778 9.722 10.294 -0.2622 -0.2972 -0.1870 1085TIP3 H159829 1.807 9.647 10.346 1.0645 -0.4399 -1.0814 1085TIP3 H259830 1.710 9.763 10.347 -0.1716 -1.4338 0.8599 1086TIP3 OH259831 4.453 0.467 10.185 0.4836 0.4553 -0.4499 1086TIP3 H159832 4.507 0.388 10.176 0.7404 0.5844 -0.0991 1086TIP3 H259833 4.419 0.483 10.098 1.2710 0.5443 -0.7540 1087TIP3 OH259834 7.121 11.127 13.218 -0.4606 -0.0947 0.3247 1087TIP3 H159835 7.060 11.189 13.256 -0.7039 0.8700 -1.4987 1087TIP3 H259836 7.069 11.048 13.202 -0.5888 -0.1609 1.0569 1088TIP3 OH259837 0.687 7.076 11.758 -0.2501 -0.9055 -0.0955 1088TIP3 H159838 0.714 7.150 11.812 0.0724 -0.3786 -0.9665 1088TIP3 H259839 0.591 7.077 11.762 -0.2115 -1.4059 1.1703 1089TIP3 OH259840 4.457 7.495 11.216 -0.0258 -0.7282 0.0373 1089TIP3 H159841 4.510 7.565 11.254 0.8363 -0.9870 -0.6810 1089TIP3 H259842 4.372 7.505 11.259 0.8900 -0.9965 2.0353 1090TIP3 OH259843 2.601 0.860 11.092 -0.0764 -0.1649 0.7276 1090TIP3 H159844 2.549 0.940 11.100 1.8851 1.0998 1.7267 1090TIP3 H259845 2.606 0.845 10.997 -1.3314 0.2752 0.5714 1091TIP3 OH259846 5.917 0.360 8.067 0.4171 0.3917 0.8753 1091TIP3 H159847 5.859 0.332 8.137 -0.8832 1.2814 0.2048 1091TIP3 H259848 5.932 0.453 8.085 1.5741 0.1959 0.9823 1092TIP3 OH259849 1.799 2.733 10.003 0.2977 -0.0457 0.5319 1092TIP3 H159850 1.746 2.812 9.988 -1.3191 -1.3000 -0.7048 1092TIP3 H259851 1.744 2.661 9.972 1.7790 -1.6723 1.5153 1093TIP3 OH259852 3.038 9.423 10.380 -0.3344 0.3088 0.1748 1093TIP3 H159853 3.121 9.379 10.357 1.0539 2.1762 1.3653 1093TIP3 H259854 2.994 9.435 10.296 0.4752 -0.9161 -0.4620 1094TIP3 OH259855 10.569 4.082 8.921 0.0260 0.2322 -0.3188 1094TIP3 H159856 10.538 4.004 8.967 0.4117 -0.6940 -1.5937 1094TIP3 H259857 10.491 4.137 8.911 -0.3104 -0.1182 0.2915 1095TIP3 OH259858 3.125 6.672 10.541 -0.2061 0.0586 0.3307 1095TIP3 H159859 3.161 6.605 10.599 -0.7279 0.6893 1.4240 1095TIP3 H259860 3.056 6.628 10.493 0.6482 -0.6378 -0.2888 1096TIP3 OH259861 1.989 11.053 9.746 -0.1052 0.4654 -0.1945 1096TIP3 H159862 1.901 11.041 9.710 0.0608 -0.1020 -0.4158 1096TIP3 H259863 2.001 10.978 9.805 -0.7551 1.8776 1.8406 1097TIP3 OH259864 0.360 2.163 9.469 0.6288 0.4606 -0.1712 1097TIP3 H159865 0.454 2.155 9.486 0.6606 -0.8244 -0.7683 1097TIP3 H259866 0.319 2.100 9.529 0.2906 -0.0624 -0.9329 1098TIP3 OH259867 8.359 0.476 9.927 0.6016 0.0499 -0.8572 1098TIP3 H159868 8.347 0.392 9.883 -2.0037 -0.5694 0.8163 1098TIP3 H259869 8.270 0.512 9.935 1.2648 1.3846 1.3921 1099TIP3 OH259870 5.485 7.531 12.536 -0.3867 0.0686 0.4262 1099TIP3 H159871 5.493 7.439 12.562 1.0766 0.3403 1.0152 1099TIP3 H259872 5.574 7.565 12.540 -0.5807 1.0003 -1.8243 1100TIP3 OH259873 0.194 1.348 10.308 -0.0698 0.1933 -0.2062 1100TIP3 H159874 0.285 1.320 10.299 -0.1853 -0.2796 0.0304 1100TIP3 H259875 0.197 1.444 10.303 0.3592 0.1500 -0.8479 1101TIP3 OH259876 4.508 2.111 11.080 -0.1841 -0.4978 1.1362 1101TIP3 H159877 4.579 2.111 11.015 -0.2165 -0.5838 1.1018 1101TIP3 H259878 4.494 2.204 11.099 0.3359 -0.5040 1.5764 1102TIP3 OH259879 4.448 3.968 10.593 -0.0611 -0.0624 0.0979 1102TIP3 H159880 4.536 3.962 10.632 -0.7258 -0.0630 1.6591 1102TIP3 H259881 4.458 3.928 10.507 1.4549 -0.1605 0.2886 1103TIP3 OH259882 9.141 2.697 0.833 0.0662 0.4979 0.1695 1103TIP3 H159883 9.131 2.650 0.751 0.2427 2.6532 -1.1476 1103TIP3 H259884 9.064 2.753 0.838 -0.0098 0.3062 1.5704 1104TIP3 OH259885 1.236 4.321 9.953 -0.5209 -0.0999 -0.1040 1104TIP3 H159886 1.292 4.352 10.024 2.9786 -0.1449 -2.5704 1104TIP3 H259887 1.147 4.345 9.979 0.8963 2.6358 2.8105 1105TIP3 OH259888 4.416 0.774 10.011 -0.0135 -0.8836 0.4014 1105TIP3 H159889 4.391 0.865 10.021 2.5255 0.1561 -1.5292 1105TIP3 H259890 4.339 0.731 9.974 -0.4796 1.0722 -1.0684 1106TIP3 OH259891 8.764 10.143 3.495 0.2692 0.5308 -0.2571 1106TIP3 H159892 8.761 10.133 3.590 -0.4318 -3.6202 -0.5079 1106TIP3 H259893 8.673 10.153 3.468 0.5595 3.0343 -0.4965 1107TIP3 OH259894 9.871 4.296 1.326 0.2388 0.4891 0.1555 1107TIP3 H159895 9.889 4.358 1.396 -2.1138 0.2060 1.0969 1107TIP3 H259896 9.871 4.210 1.370 1.2763 0.0151 -0.7129 1108TIP3 OH259897 4.399 4.572 4.519 -0.3360 -0.4021 -0.1034 1108TIP3 H159898 4.465 4.510 4.550 0.9474 0.7107 -0.5091 1108TIP3 H259899 4.435 4.606 4.436 0.4381 2.9117 1.4088 1109TIP3 OH259900 10.994 6.329 9.904 -0.2788 0.6520 0.0693 1109TIP3 H159901 10.935 6.404 9.898 -2.0608 -0.7531 -2.8965 1109TIP3 H259902 10.935 6.253 9.905 1.3842 -0.8417 3.9276 1110TIP3 OH259903 1.117 9.273 11.056 0.8700 -0.4184 0.0311 1110TIP3 H159904 1.115 9.189 11.011 0.3099 -0.2111 -0.3503 1110TIP3 H259905 1.169 9.258 11.135 -0.2918 -1.4547 0.6360 1111TIP3 OH259906 7.043 2.129 10.818 0.2337 0.8412 0.5408 1111TIP3 H159907 7.008 2.218 10.810 -3.2682 -0.3502 1.0596 1111TIP3 H259908 7.050 2.114 10.912 -0.6043 0.0960 0.4937 1112TIP3 OH259909 2.470 11.079 11.447 -0.0948 0.3497 0.5661 1112TIP3 H159910 2.484 11.153 11.506 1.5525 0.9002 -0.4605 1112TIP3 H259911 2.518 11.007 11.487 -1.1820 -0.0459 1.2346 1113TIP3 OH259912 11.016 7.007 10.159 0.0556 -0.0582 0.1773 1113TIP3 H159913 10.938 7.041 10.203 -0.2551 -0.3919 -0.1047 1113TIP3 H259914 11.063 7.085 10.130 0.9200 0.2241 2.1554 1114TIP3 OH259915 7.884 4.887 11.736 0.2184 0.3474 0.7712 1114TIP3 H159916 7.890 4.974 11.776 0.5042 1.1986 -0.9962 1114TIP3 H259917 7.961 4.841 11.769 0.3209 0.9298 1.3780 1115TIP3 OH259918 10.384 8.489 11.322 -0.0938 -0.4942 -0.3180 1115TIP3 H159919 10.434 8.532 11.392 -0.9191 0.3115 -0.2053 1115TIP3 H259920 10.443 8.421 11.289 0.9721 0.2631 -0.0224 1116TIP3 OH259921 6.767 6.790 13.196 -0.0433 -0.8563 -0.2923 1116TIP3 H159922 6.716 6.825 13.269 2.4560 0.5938 0.8886 1116TIP3 H259923 6.826 6.727 13.236 1.2096 -0.2065 -1.0422 1117TIP3 OH259924 6.715 0.240 8.374 0.0445 0.8488 -0.3250 1117TIP3 H159925 6.707 0.158 8.422 0.4429 -1.9397 -4.5129 1117TIP3 H259926 6.806 0.265 8.384 -0.0464 0.7493 0.8690 1118TIP3 OH259927 0.951 6.550 2.896 0.2770 -0.2989 0.2852 1118TIP3 H159928 1.008 6.537 2.820 0.2654 1.2237 -0.0015 1118TIP3 H259929 1.010 6.542 2.972 0.7123 0.3526 0.0248 1119TIP3 OH259930 0.733 7.476 3.533 -0.5239 0.3905 -0.1806 1119TIP3 H159931 0.817 7.485 3.489 -1.3306 0.4420 -1.8211 1119TIP3 H259932 0.750 7.420 3.608 0.8667 -0.0296 -0.7783 1120TIP3 OH259933 6.263 11.410 12.024 0.1712 0.0342 0.4085 1120TIP3 H159934 6.173 11.412 12.057 0.6785 -0.7224 1.9430 1120TIP3 H259935 6.273 11.324 11.985 -0.1268 0.5762 -0.9179 1121TIP3 OH259936 3.110 8.846 2.032 -0.0173 0.3604 -0.0243 1121TIP3 H159937 3.090 8.753 2.041 -2.4015 0.7876 -0.1540 1121TIP3 H259938 3.115 8.878 2.123 -0.0272 0.2594 0.0120 1122TIP3 OH259939 6.199 6.623 2.123 0.8575 0.4191 -0.1424 1122TIP3 H159940 6.291 6.601 2.137 0.1840 -2.1718 0.7500 1122TIP3 H259941 6.153 6.585 2.198 -0.9760 1.6365 -0.5669 1123TIP3 OH259942 2.442 11.471 3.465 -0.0725 -0.5125 -0.4102 1123TIP3 H159943 2.368 11.465 3.526 -0.7481 0.1172 -1.1447 1123TIP3 H259944 2.451 11.382 3.431 -1.1750 -0.4028 -1.0646 1124TIP3 OH259945 9.800 4.490 13.192 -0.2220 -0.1098 0.6429 1124TIP3 H159946 9.819 4.582 13.173 0.9885 -0.3432 0.6356 1124TIP3 H259947 9.742 4.463 13.121 1.3856 0.0074 -0.7859 1125TIP3 OH259948 2.060 5.672 9.357 0.2817 0.3543 0.2484 1125TIP3 H159949 1.994 5.679 9.427 -0.5848 -0.8016 -0.4238 1125TIP3 H259950 2.027 5.603 9.300 0.5731 1.7778 -1.7404 1126TIP3 OH259951 6.544 2.260 11.822 -0.2289 0.2342 0.2520 1126TIP3 H159952 6.604 2.187 11.812 -0.8541 -0.1959 -0.5179 1126TIP3 H259953 6.561 2.294 11.909 -0.8267 -1.6656 1.1659 1127TIP3 OH259954 10.472 5.988 11.108 -0.6180 -0.5997 0.3380 1127TIP3 H159955 10.549 6.002 11.163 0.6774 -2.4871 -0.8986 1127TIP3 H259956 10.441 5.900 11.131 -1.9851 -0.1775 0.2535 1128TIP3 OH259957 2.305 10.467 12.306 -0.4236 0.0963 0.2428 1128TIP3 H159958 2.339 10.423 12.384 -0.1185 -0.1952 -0.0481 1128TIP3 H259959 2.301 10.559 12.330 0.1998 0.0832 0.4242 1129TIP3 OH259960 10.420 4.916 0.051 -0.1663 -0.3261 -0.4964 1129TIP3 H159961 10.390 4.977 0.118 -2.8518 -0.2305 -1.6561 1129TIP3 H259962 10.477 4.855 0.097 -0.9872 0.4185 1.6112 1130TIP3 OH259963 5.099 11.326 10.673 -0.2553 0.4003 -0.3117 1130TIP3 H159964 5.117 11.265 10.745 -0.7071 0.6814 0.0459 1130TIP3 H259965 5.183 11.335 10.628 -0.5994 -2.0368 -1.5909 1131TIP3 OH259966 7.105 10.655 10.980 0.7515 0.1088 0.0975 1131TIP3 H159967 7.041 10.720 11.008 0.2213 0.1486 -1.1327 1131TIP3 H259968 7.149 10.628 11.060 0.1224 1.0716 0.7865 1132TIP3 OH259969 7.356 8.679 10.567 0.0485 -0.3722 0.4154 1132TIP3 H159970 7.406 8.598 10.572 0.5402 -0.0738 0.3765 1132TIP3 H259971 7.412 8.745 10.609 0.4710 0.3450 -1.1974 1133TIP3 OH259972 5.688 6.526 8.710 0.1272 0.3934 0.4761 1133TIP3 H159973 5.772 6.497 8.676 -0.3200 0.0944 -0.3876 1133TIP3 H259974 5.649 6.447 8.747 -0.4775 0.1639 -0.6090 1134TIP3 OH259975 4.638 10.616 12.375 0.1697 -1.1141 0.3996 1134TIP3 H159976 4.680 10.545 12.424 0.7404 -0.5708 0.7120 1134TIP3 H259977 4.662 10.695 12.423 0.5072 -0.5983 -0.5881 1135TIP3 OH259978 6.198 2.229 8.970 0.3197 0.3432 -0.0732 1135TIP3 H159979 6.218 2.251 8.879 0.4930 -0.2807 -0.1883 1135TIP3 H259980 6.104 2.244 8.978 0.4610 1.2835 -0.0992 1136TIP3 OH259981 9.345 5.270 10.357 0.7872 -0.2253 0.2748 1136TIP3 H159982 9.418 5.262 10.418 0.5250 1.4033 0.8559 1136TIP3 H259983 9.382 5.248 10.272 1.9119 0.3314 0.5985 1137TIP3 OH259984 7.125 3.382 12.895 -0.1864 0.2016 0.0892 1137TIP3 H159985 7.106 3.288 12.892 -1.1430 0.3933 -0.2362 1137TIP3 H259986 7.103 3.413 12.807 1.1201 0.5568 -0.1230 1138TIP3 OH259987 10.069 9.528 8.367 0.1994 0.0940 0.2107 1138TIP3 H159988 10.028 9.493 8.287 1.2793 -1.2218 0.1884 1138TIP3 H259989 10.125 9.599 8.336 -0.3512 0.4367 -0.0277 1139TIP3 OH259990 3.899 0.071 1.792 0.7431 0.0303 0.5403 1139TIP3 H159991 3.917 0.134 1.862 3.2514 -1.2818 1.1818 1139TIP3 H259992 3.951 -0.006 1.814 -1.8576 -2.1677 -0.4468 1140TIP3 OH259993 5.653 2.235 10.259 0.1456 0.3338 -0.5557 1140TIP3 H159994 5.595 2.165 10.230 -1.7949 1.6168 0.0228 1140TIP3 H259995 5.599 2.314 10.254 2.2071 1.7871 -1.0568 1141TIP3 OH259996 4.649 1.044 11.181 0.0808 -0.5063 -0.6442 1141TIP3 H159997 4.563 1.044 11.222 -0.0817 -0.9089 -0.9783 1141TIP3 H259998 4.664 1.135 11.155 -0.4504 -0.5280 -1.0215 1142TIP3 OH259999 10.638 3.684 13.198 -0.0151 0.6426 0.1336 1142TIP3 H160000 10.571 3.702 13.133 -1.0983 -0.3531 0.9372 1142TIP3 H260001 10.600 3.712 13.281 0.6650 0.2822 0.5795 1143TIP3 OH260002 3.419 11.025 10.665 -0.0076 -0.3430 -0.2388 1143TIP3 H160003 3.466 10.980 10.735 0.2824 -1.1784 -0.9596 1143TIP3 H260004 3.327 11.000 10.677 -0.1208 0.3461 0.4521 1144TIP3 OH260005 5.141 3.190 8.825 -0.3310 -0.4117 0.7582 1144TIP3 H160006 5.054 3.230 8.821 0.2742 0.8882 -0.5932 1144TIP3 H260007 5.199 3.263 8.850 0.5148 -0.9623 0.4366 1145TIP3 OH260008 5.340 2.045 8.637 0.0573 0.0510 0.0467 1145TIP3 H160009 5.400 2.067 8.566 0.2874 -0.0549 0.2050 1145TIP3 H260010 5.395 2.001 8.702 -0.5273 -1.7520 -0.6114 1146TIP3 OH260011 4.152 8.633 9.136 0.0230 -0.0396 0.2960 1146TIP3 H160012 4.160 8.537 9.137 0.3142 -0.0624 -1.5553 1146TIP3 H260013 4.155 8.657 9.044 -0.4410 1.7460 0.7021 1147TIP3 OH260014 5.786 3.379 12.914 0.6233 -0.1946 -0.1147 1147TIP3 H160015 5.735 3.383 12.833 0.5138 1.8667 0.0096 1147TIP3 H260016 5.738 3.318 12.969 -1.4847 1.2514 -0.2113 1148TIP3 OH260017 4.164 0.515 9.397 -0.3791 -0.6376 -0.3958 1148TIP3 H160018 4.134 0.500 9.486 2.4550 0.1331 0.7794 1148TIP3 H260019 4.185 0.427 9.364 0.0122 -0.7960 0.2657 1149TIP3 OH260020 2.661 8.320 0.500 -0.0722 1.0494 1.0320 1149TIP3 H160021 2.750 8.349 0.523 0.6952 1.0660 -1.6284 1149TIP3 H260022 2.617 8.400 0.471 -0.0276 0.6332 -0.2492 1150TIP3 OH260023 3.734 4.124 12.138 -0.2039 0.5854 0.3120 1150TIP3 H160024 3.810 4.080 12.100 -0.0262 0.4476 0.8100 1150TIP3 H260025 3.758 4.217 12.141 -1.0901 0.9438 -1.9559 1151TIP3 OH260026 4.654 2.056 10.865 -0.2946 0.1088 0.4419 1151TIP3 H160027 4.731 2.063 10.920 0.3106 -0.0471 -0.3609 1151TIP3 H260028 4.688 2.057 10.775 -1.3232 1.3706 0.0315 1152TIP3 OH260029 4.519 7.191 11.716 -0.3310 -0.5886 -0.2448 1152TIP3 H160030 4.577 7.174 11.790 0.3010 -0.1128 -0.6280 1152TIP3 H260031 4.567 7.161 11.639 -0.5873 -0.1934 -0.5658 1153TIP3 OH260032 6.471 4.080 9.461 0.6900 -0.4024 -0.4095 1153TIP3 H160033 6.566 4.068 9.455 1.4697 4.3521 -1.6425 1153TIP3 H260034 6.438 4.061 9.374 0.9173 0.1418 -0.6206 1154TIP3 OH260035 7.952 9.898 11.848 -0.2779 -0.2899 -1.2543 1154TIP3 H160036 7.886 9.829 11.842 0.4717 -0.9344 -2.8162 1154TIP3 H260037 7.932 9.957 11.775 0.9237 -0.5688 -1.8423 1155TIP3 OH260038 8.559 10.232 10.338 0.1117 -0.6721 0.5519 1155TIP3 H160039 8.632 10.205 10.394 -0.7055 -2.1921 0.9590 1155TIP3 H260040 8.500 10.281 10.396 1.2029 1.3890 0.0054 1156TIP3 OH260041 8.045 2.872 2.676 -0.2347 0.4652 -0.5605 1156TIP3 H160042 8.080 2.961 2.672 -0.8810 1.2331 4.4734 1156TIP3 H260043 7.966 2.879 2.730 0.1632 -3.2061 0.8132 1157TIP3 OH260044 5.970 8.784 10.966 0.4345 -0.1187 -0.0481 1157TIP3 H160045 5.992 8.772 10.874 1.6201 1.1713 0.0310 1157TIP3 H260046 6.033 8.729 11.013 -1.6371 -2.6573 0.0016 1158TIP3 OH260047 4.231 11.121 10.004 0.5314 -0.1662 -0.3313 1158TIP3 H160048 4.203 11.193 9.948 1.8761 0.3514 -0.3759 1158TIP3 H260049 4.310 11.153 10.047 -0.4555 -0.5588 1.8829 1159TIP3 OH260050 7.792 8.320 0.787 -0.3812 0.2706 0.1671 1159TIP3 H160051 7.760 8.238 0.750 1.5293 0.1083 -1.2553 1159TIP3 H260052 7.825 8.296 0.874 -0.5622 -0.3069 0.0793 1160TIP3 OH260053 0.794 6.525 9.846 -0.6370 -0.7748 1.0549 1160TIP3 H160054 0.871 6.552 9.795 1.1524 -1.9589 2.9221 1160TIP3 H260055 0.753 6.607 9.873 -0.6972 -0.1228 -0.8736 1161TIP3 OH260056 7.961 5.148 9.961 0.3451 -0.4046 -0.2225 1161TIP3 H160057 7.949 5.205 10.036 0.6167 -0.2770 -0.2726 1161TIP3 H260058 7.907 5.071 9.979 -1.0435 0.4140 -0.7493 1162TIP3 OH260059 4.041 8.585 1.534 0.0098 0.5181 -0.0606 1162TIP3 H160060 4.038 8.522 1.462 -1.8293 -1.9633 1.9905 1162TIP3 H260061 4.134 8.597 1.552 0.4794 0.4798 -2.1720 1163TIP3 OH260062 9.161 4.037 13.214 -0.3014 -0.4826 0.5143 1163TIP3 H160063 9.093 4.091 13.175 -0.2675 -1.3348 -0.7847 1163TIP3 H260064 9.223 4.099 13.250 -1.3273 0.3143 0.9552 1164TIP3 OH260065 0.964 2.655 11.613 0.2650 -0.2045 0.2121 1164TIP3 H160066 0.871 2.640 11.628 0.4351 -1.2482 0.2953 1164TIP3 H260067 0.974 2.652 11.517 0.2325 -0.2378 0.2103 1165TIP3 OH260068 8.071 4.150 12.712 0.1958 -0.5068 -0.5405 1165TIP3 H160069 8.116 4.097 12.778 -0.6660 -0.1832 0.3384 1165TIP3 H260070 8.104 4.239 12.725 -2.7691 0.4018 2.2251 1166TIP3 OH260071 11.210 9.571 1.096 0.1554 -0.2294 -0.3468 1166TIP3 H160072 11.196 9.563 1.190 0.4372 -0.4702 -0.3249 1166TIP3 H260073 11.306 9.573 1.086 0.1547 -1.5952 -0.7424 1167TIP3 OH260074 11.363 5.127 10.145 -0.1018 -0.0995 -0.2099 1167TIP3 H160075 11.376 5.215 10.110 1.7368 0.5313 1.7978 1167TIP3 H260076 11.404 5.129 10.232 -0.6989 -2.7172 0.2428 1168TIP3 OH260077 7.153 4.135 13.406 0.6717 -0.2151 -0.5863 1168TIP3 H160078 7.211 4.091 13.344 0.9089 0.0476 -0.5568 1168TIP3 H260079 7.156 4.082 13.485 1.7532 0.3799 -0.1987 1169TIP3 OH260080 3.996 10.254 11.186 -0.1772 -0.1519 0.3554 1169TIP3 H160081 4.009 10.192 11.257 2.7915 -1.2504 -0.9884 1169TIP3 H260082 3.957 10.331 11.228 0.5665 -1.0966 2.9560 1170TIP3 OH260083 5.973 4.313 3.448 0.0737 -0.0990 0.2491 1170TIP3 H160084 6.038 4.284 3.512 0.4075 2.7176 1.3506 1170TIP3 H260085 5.924 4.382 3.494 -1.2031 0.4522 -1.8090 1171TIP3 OH260086 4.226 0.709 9.798 0.8458 -0.0969 -1.1405 1171TIP3 H160087 4.142 0.748 9.775 0.7144 0.5419 0.3099 1171TIP3 H260088 4.290 0.775 9.770 0.8329 -0.2858 -1.6291 1172TIP3 OH260089 0.475 8.084 11.329 -0.6704 -0.3061 -0.0246 1172TIP3 H160090 0.409 8.045 11.272 -0.2279 -0.2423 -0.5915 1172TIP3 H260091 0.555 8.085 11.276 0.0110 -1.1939 0.9450 1173TIP3 OH260092 6.579 10.316 11.785 -0.6827 0.0099 -0.2676 1173TIP3 H160093 6.562 10.290 11.876 -1.2488 0.5041 -0.2263 1173TIP3 H260094 6.495 10.304 11.741 -0.9516 1.7143 -0.2620 1174TIP3 OH260095 3.286 6.376 10.956 0.5051 0.4008 -0.2584 1174TIP3 H160096 3.376 6.374 10.990 1.3045 0.4457 -2.2251 1174TIP3 H260097 3.275 6.291 10.913 -0.3452 0.4550 -0.1674 1175TIP3 OH260098 3.190 0.731 10.665 -0.3846 0.8965 -0.3016 1175TIP3 H160099 3.135 0.665 10.622 0.8225 -0.6214 0.4066 1175TIP3 H260100 3.279 0.707 10.641 0.2087 1.0523 1.6275 1176TIP3 OH260101 1.336 2.032 10.563 0.0127 0.0100 -0.6688 1176TIP3 H160102 1.287 1.974 10.505 -0.0818 -0.4586 -0.1340 1176TIP3 H260103 1.419 2.046 10.519 0.6967 -1.8636 -0.0815 1177TIP3 OH260104 9.363 4.257 9.835 -0.5109 1.0929 0.2190 1177TIP3 H160105 9.365 4.288 9.926 2.1285 -0.5303 0.8126 1177TIP3 H260106 9.424 4.315 9.790 0.3184 0.1532 0.1253 1178TIP3 OH260107 4.155 1.706 11.541 -0.3861 -0.0251 0.3387 1178TIP3 H160108 4.246 1.736 11.534 -1.2175 2.7760 0.5901 1178TIP3 H260109 4.137 1.705 11.635 -1.4318 2.3283 0.2235 1179TIP3 OH260110 0.823 3.066 8.378 0.4709 -0.0636 0.1395 1179TIP3 H160111 0.802 3.020 8.459 0.4352 1.9722 1.3585 1179TIP3 H260112 0.896 3.016 8.341 -0.0146 -1.4785 1.0017 1180TIP3 OH260113 0.075 6.018 10.337 -0.0323 -0.0926 0.3821 1180TIP3 H160114 -0.011 6.044 10.371 -0.4109 -1.7998 0.8180 1180TIP3 H260115 0.137 6.048 10.404 -0.0916 2.3052 -0.5292 1181TIP3 OH260116 3.054 3.435 9.892 0.6056 0.1199 0.1062 1181TIP3 H160117 3.051 3.340 9.892 -2.8928 -0.0285 3.1030 1181TIP3 H260118 2.992 3.461 9.824 0.7770 0.2126 -0.0146 1182TIP3 OH260119 5.242 3.081 11.546 -0.0704 0.2116 0.0465 1182TIP3 H160120 5.170 3.144 11.542 -0.7566 -0.6288 -2.4345 1182TIP3 H260121 5.202 3.000 11.577 -0.1915 -0.2096 -1.1695 1183TIP3 OH260122 3.881 1.618 11.374 -0.5888 0.1915 -0.4889 1183TIP3 H160123 3.961 1.628 11.425 -1.0066 1.9662 -0.0950 1183TIP3 H260124 3.903 1.558 11.304 0.6277 -0.5819 0.5247 1184TIP3 OH260125 6.275 10.394 12.176 0.5200 -0.3360 0.2095 1184TIP3 H160126 6.219 10.397 12.254 -0.3627 -0.1567 -0.4297 1184TIP3 H260127 6.314 10.481 12.171 -0.2999 0.0163 -0.1818 1185TIP3 OH260128 0.150 7.909 2.449 -0.2632 -0.3426 0.1246 1185TIP3 H160129 0.079 7.867 2.401 -0.1037 0.3506 -0.7484 1185TIP3 H260130 0.126 8.001 2.452 1.3683 0.2172 -1.6909 1186TIP3 OH260131 5.721 0.051 9.466 -0.2251 -0.1998 -0.7478 1186TIP3 H160132 5.797 0.027 9.519 0.9579 0.8738 -1.9041 1186TIP3 H260133 5.733 0.003 9.384 -0.3505 0.6267 -1.2552 1187TIP3 OH260134 10.419 0.661 12.968 -0.4618 0.2977 -0.3429 1187TIP3 H160135 10.404 0.638 12.876 -0.7778 0.0422 -0.2307 1187TIP3 H260136 10.514 0.654 12.979 -0.0697 3.0395 -1.3457 1188TIP3 OH260137 4.381 9.819 8.772 0.7480 0.1020 0.3991 1188TIP3 H160138 4.357 9.901 8.729 0.4545 -0.3120 -0.2457 1188TIP3 H260139 4.318 9.755 8.739 2.1872 -0.8202 -0.6940 1189TIP3 OH260140 11.275 11.218 0.519 -0.1489 0.2940 0.0621 1189TIP3 H160141 11.317 11.231 0.605 -1.1073 -1.9203 0.9520 1189TIP3 H260142 11.348 11.210 0.458 0.5960 0.5151 0.8950 1190TIP3 OH260143 5.491 1.109 11.784 0.1807 -0.0466 0.4571 1190TIP3 H160144 5.495 1.019 11.753 0.5574 -0.1738 0.8811 1190TIP3 H260145 5.457 1.158 11.708 0.8322 -0.3953 -0.0693 1191TIP3 OH260146 4.310 2.329 10.492 -0.2483 -0.0787 -0.2537 1191TIP3 H160147 4.259 2.393 10.442 0.0089 -0.4201 -0.9590 1191TIP3 H260148 4.357 2.381 10.557 -0.9793 0.3138 -0.0248 1192TIP3 OH260149 0.863 3.533 8.550 -0.5273 0.2880 0.0075 1192TIP3 H160150 0.885 3.470 8.481 0.8560 -0.2684 0.9324 1192TIP3 H260151 0.776 3.506 8.579 0.2259 -1.5330 0.7181 1193TIP3 OH260152 3.390 2.622 0.910 0.1807 -0.0883 -0.2606 1193TIP3 H160153 3.442 2.555 0.955 0.1507 1.4423 2.2762 1193TIP3 H260154 3.372 2.688 0.978 -1.3975 1.5639 -2.1455 1194TIP3 OH260155 10.971 1.525 10.914 0.5505 0.1968 0.1296 1194TIP3 H160156 11.035 1.454 10.920 0.2248 -0.0785 0.3557 1194TIP3 H260157 10.990 1.581 10.988 0.0524 -0.2883 0.6405 1195TIP3 OH260158 3.355 7.689 12.819 0.5695 0.7146 -0.2589 1195TIP3 H160159 3.387 7.653 12.901 2.2093 1.5088 -0.5259 1195TIP3 H260160 3.389 7.629 12.752 -1.4018 -0.3780 -0.3670 1196TIP3 OH260161 3.939 1.876 9.664 -0.4301 0.3607 -0.0602 1196TIP3 H160162 4.001 1.893 9.735 -0.8637 1.4958 0.0673 1196TIP3 H260163 3.893 1.797 9.691 0.8253 -0.3931 -0.0729 1197TIP3 OH260164 10.086 0.730 9.412 -0.1265 -0.1290 -0.1505 1197TIP3 H160165 9.995 0.725 9.442 -0.4588 -1.3790 -1.2865 1197TIP3 H260166 10.100 0.647 9.366 0.8336 1.0515 -2.0876 1198TIP3 OH260167 8.111 3.363 10.046 -0.6093 0.6418 0.3581 1198TIP3 H160168 8.040 3.425 10.063 -1.2582 0.1683 -0.4926 1198TIP3 H260169 8.090 3.286 10.099 -1.2285 0.1639 -0.5517 1199TIP3 OH260170 4.634 11.413 10.045 0.0984 0.0531 0.2996 1199TIP3 H160171 4.715 11.464 10.039 -1.6950 3.0135 -0.7821 1199TIP3 H260172 4.654 11.331 10.001 1.5739 2.0537 -3.1371 1200TIP3 OH260173 0.158 11.529 10.132 0.7051 0.2135 0.6179 1200TIP3 H160174 0.208 11.589 10.187 1.2099 -1.2323 1.8082 1200TIP3 H260175 0.076 11.576 10.114 1.2752 1.4385 1.0989 1201TIP3 OH260176 3.231 1.167 0.703 0.0466 0.2658 0.4370 1201TIP3 H160177 3.252 1.243 0.757 -2.0263 0.7957 0.5894 1201TIP3 H260178 3.140 1.180 0.677 0.6623 -0.4549 -2.4319 1202TIP3 OH260179 2.601 8.238 9.799 0.0066 -0.5029 -0.4002 1202TIP3 H160180 2.647 8.283 9.728 -1.2019 0.2415 -0.7500 1202TIP3 H260181 2.670 8.213 9.860 0.8643 0.7015 -0.8289 1203TIP3 OH260182 5.485 4.084 10.244 0.2813 0.3019 -0.2916 1203TIP3 H160183 5.484 4.066 10.150 -2.4862 3.3167 -0.9975 1203TIP3 H260184 5.560 4.143 10.256 -0.5753 1.5802 -1.0431 1204TIP3 OH260185 2.754 4.903 12.227 0.1880 -0.5518 0.2911 1204TIP3 H160186 2.795 4.943 12.151 1.6387 -1.4052 0.5967 1204TIP3 H260187 2.672 4.867 12.194 -0.1369 0.7958 -0.4249 1205TIP3 OH260188 9.076 9.784 11.191 -0.5111 0.6996 0.5825 1205TIP3 H160189 9.034 9.862 11.155 -0.8265 0.3166 0.1214 1205TIP3 H260190 9.059 9.715 11.127 -1.2233 -0.0318 1.5379 1206TIP3 OH260191 5.980 5.176 9.478 0.3758 -0.4764 0.3730 1206TIP3 H160192 6.046 5.175 9.547 0.3074 -1.0908 0.4361 1206TIP3 H260193 6.027 5.152 9.398 0.1035 -1.7157 0.5524 1207TIP3 OH260194 4.163 2.488 3.028 0.4451 -0.1085 0.3100 1207TIP3 H160195 4.087 2.494 2.970 -0.3181 -1.0904 1.1753 1207TIP3 H260196 4.236 2.469 2.970 0.3720 2.4182 -0.7496 1208TIP3 OH260197 5.140 6.044 9.441 -0.4698 -0.4302 -0.5638 1208TIP3 H160198 5.181 5.960 9.422 1.3806 0.8286 -2.6169 1208TIP3 H260199 5.083 6.027 9.516 1.6020 -2.9739 0.5722 1209TIP3 OH260200 11.561 5.075 9.270 0.1574 0.2321 -0.0241 1209TIP3 H160201 11.548 5.065 9.176 0.0348 2.6802 -0.3341 1209TIP3 H260202 11.653 5.102 9.279 0.3611 -0.6419 0.6316 1210TIP3 OH260203 4.734 11.197 8.893 -0.2822 -0.3059 -0.2416 1210TIP3 H160204 4.728 11.264 8.826 -1.0000 0.4987 0.6022 1210TIP3 H260205 4.792 11.130 8.855 -1.8098 -0.6029 -2.2607 1211TIP3 OH260206 8.940 5.136 12.934 0.0417 0.2780 -0.3812 1211TIP3 H160207 8.899 5.211 12.976 0.6100 0.8856 -0.8838 1211TIP3 H260208 8.954 5.073 13.004 1.4168 1.4615 0.4546 1212TIP3 OH260209 7.149 9.751 9.238 0.5100 0.0137 0.2546 1212TIP3 H160210 7.225 9.693 9.233 -1.2592 -2.3828 -0.8889 1212TIP3 H260211 7.183 9.837 9.213 2.3510 -1.5769 -3.5565 1213TIP3 OH260212 11.471 10.059 9.789 0.0314 0.4213 0.2411 1213TIP3 H160213 11.543 9.998 9.807 -1.0269 -0.6139 1.1284 1213TIP3 H260214 11.514 10.144 9.781 1.2242 0.1020 2.3940 1214TIP3 OH260215 8.065 7.154 11.656 0.3415 -0.0358 -0.2611 1214TIP3 H160216 8.154 7.179 11.681 0.5497 -0.4539 -0.5728 1214TIP3 H260217 8.064 7.158 11.561 -0.5925 2.0394 -0.2215 1215TIP3 OH260218 2.059 2.949 10.910 0.4248 -0.3656 0.3391 1215TIP3 H160219 2.065 2.886 10.839 -1.1795 0.2435 -0.3719 1215TIP3 H260220 2.048 2.896 10.989 -1.9348 -1.0024 -0.3557 1216TIP3 OH260221 1.636 3.392 0.938 0.8711 0.2226 -0.1235 1216TIP3 H160222 1.611 3.456 1.005 1.0283 -0.4020 0.5517 1216TIP3 H260223 1.648 3.443 0.859 0.0352 0.8889 0.1709 1217TIP3 OH260224 7.246 10.940 12.974 -0.2094 -0.2828 -0.0624 1217TIP3 H160225 7.271 10.927 12.883 -0.8389 0.1189 -0.3041 1217TIP3 H260226 7.206 11.027 12.976 0.4629 0.0257 0.7476 1218TIP3 OH260227 2.842 11.516 9.266 0.3286 -0.4218 0.4774 1218TIP3 H160228 2.765 11.464 9.289 -0.8805 1.8918 2.0757 1218TIP3 H260229 2.848 11.509 9.170 -1.5222 -1.1414 0.3717 1219TIP3 OH260230 3.665 10.595 9.075 1.0959 -0.0109 0.0554 1219TIP3 H160231 3.676 10.647 8.996 0.0245 -1.0473 -0.8082 1219TIP3 H260232 3.754 10.586 9.110 1.6159 0.2698 -1.1468 1220TIP3 OH260233 2.835 4.149 11.067 0.4667 -0.1195 0.6446 1220TIP3 H160234 2.743 4.136 11.090 0.2613 0.9707 0.4730 1220TIP3 H260235 2.837 4.231 11.019 1.5565 -0.0776 0.7236 1221TIP3 OH260236 1.165 2.202 9.344 -0.0492 -0.0862 0.4673 1221TIP3 H160237 1.072 2.221 9.333 0.1815 0.4618 -0.6971 1221TIP3 H260238 1.173 2.171 9.434 -1.1453 1.1001 0.9952 1222TIP3 OH260239 1.989 11.103 12.992 0.2624 -0.1892 -0.0530 1222TIP3 H160240 2.054 11.126 12.926 0.9847 -0.6458 0.4752 1222TIP3 H260241 1.917 11.064 12.943 -0.2470 1.5920 -0.7922 1223TIP3 OH260242 2.337 3.838 8.394 0.6324 0.0513 0.6166 1223TIP3 H160243 2.269 3.772 8.389 1.0765 -0.9211 4.5240 1223TIP3 H260244 2.295 3.918 8.362 -1.2250 -1.1950 -0.2182 1224TIP3 OH260245 2.775 4.121 8.576 0.4862 -0.4273 -0.1273 1224TIP3 H160246 2.684 4.095 8.567 0.5065 -0.7594 0.5408 1224TIP3 H260247 2.825 4.048 8.541 0.5569 -1.5813 2.1964 1225TIP3 OH260248 2.398 4.304 10.547 0.3518 0.1591 -0.4732 1225TIP3 H160249 2.306 4.309 10.523 0.0451 1.6541 0.8626 1225TIP3 H260250 2.424 4.215 10.523 -1.9821 -1.0028 0.9537 1226TIP3 OH260251 9.908 6.893 10.065 -0.2353 -0.0350 0.4562 1226TIP3 H160252 9.831 6.857 10.022 0.5290 -1.5267 0.2717 1226TIP3 H260253 9.980 6.835 10.039 1.0916 1.6658 0.1005 1227TIP3 OH260254 1.239 5.581 10.979 0.6491 -0.2215 -0.3820 1227TIP3 H160255 1.244 5.523 11.055 0.2822 0.2054 -0.0270 1227TIP3 H260256 1.242 5.522 10.904 -3.0758 -1.0748 -0.0448 1228TIP3 OH260257 3.454 6.283 2.695 -0.2696 0.5669 -0.3020 1228TIP3 H160258 3.380 6.339 2.670 -0.8333 0.1241 0.3351 1228TIP3 H260259 3.517 6.343 2.735 -0.6422 0.8187 -0.0906 1229TIP3 OH260260 6.783 0.515 9.665 -0.1464 -0.0292 -0.2429 1229TIP3 H160261 6.796 0.488 9.574 2.5043 0.4564 -0.1080 1229TIP3 H260262 6.704 0.567 9.664 1.5636 2.8860 -3.0358 1230TIP3 OH260263 5.818 9.010 2.627 0.0109 -0.0889 0.8095 1230TIP3 H160264 5.790 8.920 2.611 -1.2855 0.1398 1.6315 1230TIP3 H260265 5.742 9.063 2.603 1.2216 0.9375 -1.0340 1231TIP3 OH260266 6.454 4.636 9.037 -0.0825 0.1299 -0.1123 1231TIP3 H160267 6.508 4.684 9.100 1.4401 -0.2364 -1.0868 1231TIP3 H260268 6.379 4.693 9.022 -0.2549 0.4198 1.6822 1232TIP3 OH260269 4.220 0.202 9.014 0.5317 -0.6026 0.6222 1232TIP3 H160270 4.208 0.107 9.015 0.2226 -0.6284 -1.1643 1232TIP3 H260271 4.256 0.220 8.927 -0.8934 1.0444 0.3114 1233TIP3 OH260272 6.688 2.609 8.801 -0.4436 0.4757 0.0599 1233TIP3 H160273 6.732 2.654 8.729 1.0297 0.4575 0.9126 1233TIP3 H260274 6.665 2.678 8.863 0.0242 0.3016 0.4408 1234TIP3 OH260275 2.281 2.229 12.399 0.5798 0.2124 0.1255 1234TIP3 H160276 2.188 2.242 12.419 0.5297 -1.1687 0.8653 1234TIP3 H260277 2.324 2.307 12.434 0.1173 -0.7469 3.0742 1235TIP3 OH260278 11.409 6.673 9.979 0.4977 0.2877 -0.3535 1235TIP3 H160279 11.397 6.759 10.019 -0.1985 -0.1706 0.4545 1235TIP3 H260280 11.350 6.615 10.027 1.4340 -0.7869 -0.4385 1236TIP3 OH260281 9.665 9.917 11.813 0.2934 -0.4377 0.0563 1236TIP3 H160282 9.717 9.839 11.835 1.9904 1.0629 1.7402 1236TIP3 H260283 9.584 9.883 11.776 1.4283 -2.9675 -0.2681 1237TIP3 OH260284 5.053 1.122 0.697 -0.3381 0.4611 0.1001 1237TIP3 H160285 5.133 1.128 0.749 -0.8559 -1.9785 1.3348 1237TIP3 H260286 5.083 1.093 0.611 0.4815 4.1093 -1.0269 1238TIP3 OH260287 4.866 6.983 9.849 0.6818 -0.2019 0.4631 1238TIP3 H160288 4.912 6.902 9.826 0.8206 -0.4416 1.5185 1238TIP3 H260289 4.899 7.006 9.936 0.8113 1.1250 0.0823 1239TIP3 OH260290 4.042 10.357 13.194 0.0731 0.1279 -0.4705 1239TIP3 H160291 3.986 10.374 13.269 0.1310 -1.0689 -0.1315 1239TIP3 H260292 4.099 10.285 13.222 -1.0388 -1.5280 -2.1760 1240TIP3 OH260293 6.593 2.493 9.693 -0.0915 0.0102 0.1184 1240TIP3 H160294 6.634 2.407 9.684 -0.6344 -0.2361 -0.0060 1240TIP3 H260295 6.499 2.476 9.691 -0.2044 0.6206 -0.0485 1241TIP3 OH260296 6.547 0.968 10.769 0.1028 0.0013 0.2926 1241TIP3 H160297 6.456 0.952 10.742 0.5587 0.1740 -1.5105 1241TIP3 H260298 6.572 0.890 10.818 -0.6091 -0.6484 -0.3562 1242TIP3 OH260299 10.706 7.631 12.085 0.1622 0.5188 -0.8985 1242TIP3 H160300 10.612 7.614 12.095 0.3968 0.1649 1.2166 1242TIP3 H260301 10.714 7.726 12.087 -0.0544 0.5274 0.4395 1243TIP3 OH260302 4.402 10.147 10.737 0.1442 -0.2608 0.3559 1243TIP3 H160303 4.439 10.100 10.811 0.4433 -0.4808 0.0667 1243TIP3 H260304 4.327 10.195 10.774 1.8922 1.8437 1.4124 1244TIP3 OH260305 1.902 1.714 0.753 -0.3230 1.0425 -0.0015 1244TIP3 H160306 1.926 1.797 0.712 1.5390 -1.2236 -4.1144 1244TIP3 H260307 1.854 1.667 0.684 1.0435 -2.2870 1.1387 1245TIP3 OH260308 0.934 1.497 8.835 -0.2994 -0.4390 -0.5528 1245TIP3 H160309 0.949 1.499 8.741 1.8841 0.5905 -0.2391 1245TIP3 H260310 0.897 1.583 8.856 -0.8427 -0.6891 -0.4671 1246TIP3 OH260311 0.438 1.632 0.233 -0.4420 0.5186 -0.4605 1246TIP3 H160312 0.425 1.701 0.168 -0.8379 0.4006 -0.5094 1246TIP3 H260313 0.351 1.595 0.246 -0.5534 1.1609 0.8303 1247TIP3 OH260314 9.259 10.387 12.571 0.3146 0.7306 0.2323 1247TIP3 H160315 9.201 10.311 12.578 3.2736 -1.8640 -1.1700 1247TIP3 H260316 9.248 10.433 12.655 -2.1122 -0.7808 0.8466 1248TIP3 OH260317 6.692 0.304 13.085 -0.0055 0.7442 -0.0593 1248TIP3 H160318 6.777 0.330 13.120 -0.2161 -0.6907 1.6228 1248TIP3 H260319 6.711 0.227 13.032 0.1184 2.1699 -2.2575 1249TIP3 OH260320 1.339 3.112 12.701 -0.2075 -0.4769 -0.1683 1249TIP3 H160321 1.252 3.126 12.739 -0.2210 -0.0311 -0.3551 1249TIP3 H260322 1.335 3.024 12.664 -0.0706 -1.0825 1.1905 1250TIP3 OH260323 3.874 3.487 2.524 0.1379 0.4154 -0.5309 1250TIP3 H160324 3.778 3.485 2.514 -0.0835 -0.7207 1.2574 1250TIP3 H260325 3.907 3.451 2.442 -0.8974 1.6802 -1.5590 1251TIP3 OH260326 3.577 8.018 10.469 -0.4374 0.2595 -0.3842 1251TIP3 H160327 3.549 8.088 10.528 -0.0181 0.0648 0.0575 1251TIP3 H260328 3.629 8.063 10.402 1.0308 0.2393 0.6754 1252TIP3 OH260329 1.066 4.483 8.566 -0.1228 -0.1938 0.5559 1252TIP3 H160330 1.146 4.430 8.564 -0.6029 -0.9041 -0.5406 1252TIP3 H260331 0.996 4.421 8.545 -0.8832 0.5658 0.8174 1253TIP3 OH260332 1.427 11.487 10.109 -0.0927 0.1914 0.2845 1253TIP3 H160333 1.465 11.435 10.038 -0.0004 1.9730 -1.0302 1253TIP3 H260334 1.501 11.505 10.168 0.2633 0.3740 -0.2146 1254TIP3 OH260335 0.388 5.099 10.026 -1.0102 -0.1789 -0.0055 1254TIP3 H160336 0.323 5.168 10.029 -0.9840 -0.1605 0.1383 1254TIP3 H260337 0.356 5.038 9.960 0.3273 1.3221 -2.1406 1255TIP3 OH260338 7.970 9.680 10.201 -0.2420 -0.1743 0.0407 1255TIP3 H160339 8.018 9.735 10.263 0.2714 0.0190 -0.5188 1255TIP3 H260340 8.018 9.597 10.201 -0.4894 -0.3179 0.2154 1256TIP3 OH260341 9.648 5.367 11.926 0.5550 0.4856 0.4269 1256TIP3 H160342 9.733 5.369 11.969 0.6346 1.9912 0.2691 1256TIP3 H260343 9.585 5.390 11.995 0.4175 0.5059 0.2974 1257TIP3 OH260344 3.236 3.455 1.617 0.6269 0.2487 -0.0734 1257TIP3 H160345 3.316 3.505 1.636 1.8749 -1.9686 0.9703 1257TIP3 H260346 3.267 3.365 1.601 -1.5450 -0.3787 -1.1812 1258TIP3 OH260347 5.235 1.115 10.272 0.2853 0.0517 0.0729 1258TIP3 H160348 5.287 1.064 10.209 -0.0352 -1.1098 0.7178 1258TIP3 H260349 5.281 1.199 10.278 2.3164 -1.0438 0.8749 1259TIP3 OH260350 6.830 10.860 9.851 0.0899 -0.2689 -0.3912 1259TIP3 H160351 6.870 10.942 9.824 -1.7881 0.4077 -1.2062 1259TIP3 H260352 6.883 10.832 9.926 -0.5601 2.8601 1.4264 1260TIP3 OH260353 9.561 6.901 8.896 -0.1795 0.1234 -0.2422 1260TIP3 H160354 9.504 6.953 8.953 2.3519 2.9611 -0.0403 1260TIP3 H260355 9.547 6.936 8.808 -1.3286 -1.6901 -0.8448 1261TIP3 OH260356 4.290 11.030 9.478 0.5103 -0.0466 -0.2271 1261TIP3 H160357 4.355 11.058 9.414 0.6275 -1.5238 -0.7812 1261TIP3 H260358 4.268 11.110 9.526 1.5897 0.7717 -1.0490 1262TIP3 OH260359 3.156 10.464 0.023 0.9041 0.0253 0.4023 1262TIP3 H160360 3.099 10.420 0.087 0.9936 0.0421 0.4941 1262TIP3 H260361 3.111 10.546 0.003 0.8760 0.0207 0.4455 1263TIP3 OH260362 0.593 1.601 8.856 -0.4421 -0.0084 0.2733 1263TIP3 H160363 0.659 1.577 8.921 0.0557 -0.7440 -0.4846 1263TIP3 H260364 0.510 1.572 8.894 -0.0773 -1.0867 0.2786 1264TIP3 OH260365 3.415 8.055 0.072 0.4323 0.7744 -0.0536 1264TIP3 H160366 3.367 8.070 -0.009 -1.5896 1.8142 1.2459 1264TIP3 H260367 3.359 7.996 0.123 -0.3210 3.1100 2.0869 1265TIP3 OH260368 7.479 4.693 1.296 -0.6429 -0.5189 0.2229 1265TIP3 H160369 7.445 4.767 1.347 -1.2913 -1.4351 1.1631 1265TIP3 H260370 7.557 4.665 1.343 -1.2035 -1.3237 0.6965 1266TIP3 OH260371 9.973 3.547 3.992 0.5534 -0.2685 -0.3485 1266TIP3 H160372 9.995 3.468 4.041 -1.5481 -1.2007 -0.7878 1266TIP3 H260373 9.993 3.619 4.051 2.2269 -1.1084 0.1785 1267TIP3 OH260374 9.278 1.217 10.317 0.1516 -0.8467 0.3161 1267TIP3 H160375 9.219 1.284 10.352 0.5303 -0.0216 -0.5872 1267TIP3 H260376 9.244 1.134 10.353 -1.8368 -0.4641 -0.5147 1268TIP3 OH260377 5.288 11.132 10.312 -0.1324 0.5587 -0.1107 1268TIP3 H160378 5.256 11.069 10.376 2.4835 -0.8198 -0.0020 1268TIP3 H260379 5.210 11.173 10.276 -1.8876 -1.8213 0.7709 1269TIP3 OH260380 7.157 0.219 11.970 0.3877 0.3102 0.0901 1269TIP3 H160381 7.073 0.221 12.017 0.4300 0.4579 0.1609 1269TIP3 H260382 7.164 0.306 11.931 1.3336 0.9087 1.5250 1270TIP3 OH260383 2.796 5.782 9.301 -0.2227 0.1516 -0.1268 1270TIP3 H160384 2.731 5.770 9.232 0.7344 -1.0755 -0.8550 1270TIP3 H260385 2.779 5.712 9.364 0.1602 0.0262 -0.1547 1271TIP3 OH260386 3.760 0.901 10.824 0.7512 0.1862 0.3626 1271TIP3 H160387 3.770 0.950 10.742 1.6576 -0.3367 0.1394 1271TIP3 H260388 3.840 0.849 10.830 -0.8343 -2.5022 -0.2128 1272TIP3 OH260389 1.358 3.632 12.765 1.0077 -0.3209 0.1942 1272TIP3 H160390 1.302 3.555 12.772 2.8345 -1.7202 0.1155 1272TIP3 H260391 1.415 3.613 12.691 3.1571 -0.0395 1.7089 1273TIP3 OH260392 5.644 11.232 8.305 1.2876 0.1541 0.3411 1273TIP3 H160393 5.605 11.317 8.327 0.2169 -0.4003 0.6390 1273TIP3 H260394 5.587 11.197 8.237 0.4169 -1.2852 1.7611 1274TIP3 OH260395 7.455 3.805 8.930 0.0658 0.1605 0.4491 1274TIP3 H160396 7.498 3.770 8.852 -1.0776 0.8666 -0.5204 1274TIP3 H260397 7.527 3.837 8.985 1.1531 -3.0323 1.1203 1275TIP3 OH260398 1.308 0.593 11.390 -0.3170 0.1216 0.0060 1275TIP3 H160399 1.371 0.661 11.413 1.6637 -0.9328 -1.9591 1275TIP3 H260400 1.242 0.639 11.338 -0.5158 0.9872 0.9752 1276TIP3 OH260401 0.966 4.951 9.806 0.4814 0.1233 0.4072 1276TIP3 H160402 0.980 4.866 9.766 0.6275 0.3052 0.0699 1276TIP3 H260403 1.027 5.009 9.762 1.8269 0.0038 1.9953 1277TIP3 OH260404 2.336 11.576 10.044 0.0466 -0.3281 0.5428 1277TIP3 H160405 2.257 11.629 10.036 0.1733 -0.3631 -1.6325 1277TIP3 H260406 2.403 11.625 9.997 0.6642 -1.4779 0.1852 1278TIP3 OH260407 4.506 2.041 8.680 0.2775 0.2404 0.1411 1278TIP3 H160408 4.474 1.958 8.645 -1.6017 0.9243 0.1455 1278TIP3 H260409 4.601 2.036 8.671 0.0452 -0.7821 -2.4067 1279TIP3 OH260410 5.153 10.677 11.287 0.4715 -0.2053 0.8160 1279TIP3 H160411 5.152 10.582 11.298 3.3413 -0.8307 -2.6009 1279TIP3 H260412 5.123 10.691 11.197 0.6424 2.1315 1.0487 1280TIP3 OH260413 0.173 0.969 0.575 0.4591 0.6204 0.0634 1280TIP3 H160414 0.171 1.024 0.653 -1.2465 -0.3063 0.7349 1280TIP3 H260415 0.238 0.902 0.594 2.6429 2.3990 -0.8133 1281TIP3 OH260416 4.617 3.732 12.854 -0.1946 -0.1628 0.3471 1281TIP3 H160417 4.619 3.793 12.781 -0.4418 -2.7779 -2.0429 1281TIP3 H260418 4.524 3.725 12.878 -0.5497 -1.5397 -1.2512 1282TIP3 OH260419 3.457 1.775 11.167 0.8466 -0.1136 -0.3828 1282TIP3 H160420 3.401 1.821 11.229 1.1250 -0.1800 -0.0751 1282TIP3 H260421 3.539 1.823 11.168 1.5144 -1.2035 0.7507 1283TIP3 OH260422 4.174 2.091 10.519 -0.3173 0.1637 -0.6657 1283TIP3 H160423 4.253 2.048 10.486 0.6074 -0.3665 1.9716 1283TIP3 H260424 4.206 2.160 10.577 -1.6135 -1.3667 2.1207 1284TIP3 OH260425 2.398 3.898 3.456 -0.7222 0.1643 -0.1576 1284TIP3 H160426 2.422 3.820 3.406 0.7388 -0.1461 0.9647 1284TIP3 H260427 2.404 3.870 3.548 -0.4740 1.5125 0.2590 1285TIP3 OH260428 8.523 0.596 9.538 0.4643 0.2111 -0.0984 1285TIP3 H160429 8.593 0.532 9.523 -1.6591 -2.4419 0.4373 1285TIP3 H260430 8.525 0.613 9.632 0.4103 0.1463 -0.0853 1286TIP3 OH260431 4.674 1.232 10.044 0.5967 0.1745 0.5557 1286TIP3 H160432 4.761 1.197 10.062 0.6662 0.5249 0.9205 1286TIP3 H260433 4.616 1.180 10.100 0.7693 1.0179 1.5551 1287TIP3 OH260434 8.164 3.668 11.198 0.0249 0.6985 -0.3551 1287TIP3 H160435 8.238 3.643 11.254 0.4523 -0.5551 -1.4360 1287TIP3 H260436 8.133 3.751 11.235 2.1542 1.4131 -0.0378 1288TIP3 OH260437 0.530 7.608 0.420 -0.1096 0.5469 -0.0652 1288TIP3 H160438 0.575 7.644 0.497 1.6917 -1.7935 0.0890 1288TIP3 H260439 0.535 7.678 0.355 0.5819 1.6568 1.1257 1289TIP3 OH260440 9.163 7.248 10.763 0.0925 0.2197 -0.3413 1289TIP3 H160441 9.187 7.233 10.672 0.7142 0.5193 -0.2311 1289TIP3 H260442 9.175 7.163 10.806 0.6366 0.2825 -0.3611 1290TIP3 OH260443 5.482 11.579 11.663 -0.1581 0.3489 0.1965 1290TIP3 H160444 5.563 11.552 11.621 -0.2254 1.3249 -0.6182 1290TIP3 H260445 5.413 11.547 11.604 -0.2336 2.2900 -0.8407 1291TIP3 OH260446 5.147 8.064 0.275 -0.1215 0.5237 -0.2421 1291TIP3 H160447 5.086 8.012 0.329 0.0186 -0.4320 -0.9746 1291TIP3 H260448 5.137 8.028 0.187 1.9929 -0.1355 -0.2683 1292TIP3 OH260449 8.258 8.802 11.260 0.4479 0.1927 -0.6235 1292TIP3 H160450 8.340 8.849 11.245 0.6062 -0.5165 -2.1136 1292TIP3 H260451 8.245 8.750 11.181 -0.5611 -1.0322 0.3091 1293TIP3 OH260452 11.406 10.640 11.148 -0.4866 0.0043 -0.3469 1293TIP3 H160453 11.383 10.575 11.215 -5.4843 0.6917 -0.9713 1293TIP3 H260454 11.417 10.590 11.068 3.2530 -0.5934 0.3880 1294TIP3 OH260455 4.176 0.857 8.834 0.2225 -0.8370 -0.3994 1294TIP3 H160456 4.101 0.898 8.878 0.8562 2.5554 -2.1097 1294TIP3 H260457 4.172 0.765 8.860 -3.1816 -0.3555 1.3719 1295TIP3 OH260458 5.499 4.022 1.740 -0.1600 0.1933 -0.6841 1295TIP3 H160459 5.468 4.084 1.674 0.1146 1.2401 0.1509 1295TIP3 H260460 5.594 4.018 1.725 -0.3303 -1.0708 -1.5947 1296TIP3 OH260461 4.848 0.052 11.686 0.1799 -0.1940 -0.1308 1296TIP3 H160462 4.782 0.079 11.750 0.2251 -0.5954 0.0934 1296TIP3 H260463 4.813 -0.027 11.647 -0.8652 1.2158 -2.2185 1297TIP3 OH260464 7.254 2.494 10.718 0.3302 0.6731 -0.2401 1297TIP3 H160465 7.176 2.449 10.750 0.8066 -0.7544 -1.0190 1297TIP3 H260466 7.324 2.429 10.724 1.2577 1.6145 -0.4932 1298TIP3 OH260467 4.364 4.519 9.434 -0.1801 -0.0356 0.2430 1298TIP3 H160468 4.331 4.490 9.349 0.1262 -1.8927 0.7076 1298TIP3 H260469 4.385 4.612 9.422 1.5171 -0.6394 -2.2487 1299TIP3 OH260470 3.699 2.624 3.874 -0.3304 0.5741 0.4655 1299TIP3 H160471 3.704 2.543 3.925 -0.2973 -0.7196 -1.5048 1299TIP3 H260472 3.605 2.640 3.864 -0.3998 -0.5817 -1.1195 1300TIP3 OH260473 7.239 5.293 9.991 0.1136 -0.4816 0.4142 1300TIP3 H160474 7.187 5.335 9.923 1.1806 -1.4146 -1.0234 1300TIP3 H260475 7.205 5.329 10.073 0.0693 2.1344 -0.6688 1301TIP3 OH260476 4.339 0.977 10.750 0.3790 -0.1447 0.7215 1301TIP3 H160477 4.406 0.948 10.813 -1.3058 -3.0445 1.3616 1301TIP3 H260478 4.326 0.901 10.693 -0.0169 1.5379 -1.5666 1302TIP3 OH260479 3.643 4.065 11.700 0.3058 0.1327 0.1508 1302TIP3 H160480 3.584 4.009 11.650 -0.8964 0.2176 1.4087 1302TIP3 H260481 3.610 4.153 11.686 0.4186 0.2292 0.4931 1303TIP3 OH260482 5.796 1.162 9.353 -0.0761 -0.5517 0.0036 1303TIP3 H160483 5.834 1.246 9.325 0.5637 -0.5978 0.6982 1303TIP3 H260484 5.702 1.174 9.342 0.1357 -0.6040 -2.2420 1304TIP3 OH260485 6.417 2.915 13.243 0.0878 0.1546 0.5060 1304TIP3 H160486 6.392 2.827 13.212 0.5464 0.2977 -0.3021 1304TIP3 H260487 6.463 2.899 13.326 0.1033 -0.3672 0.3995 1305TIP3 OH260488 3.866 1.449 8.267 -0.5330 0.6323 -0.2257 1305TIP3 H160489 3.950 1.481 8.301 -0.8459 0.0681 1.1634 1305TIP3 H260490 3.844 1.375 8.325 -2.6555 1.6383 0.3494 1306TIP3 OH260491 3.350 9.650 9.033 -0.3029 0.3055 0.0618 1306TIP3 H160492 3.423 9.591 9.054 -0.8506 -0.1702 0.6406 1306TIP3 H260493 3.391 9.737 9.028 -0.0442 0.4063 2.6712 1307TIP3 OH260494 6.423 8.352 11.638 0.2946 0.6034 -0.1710 1307TIP3 H160495 6.457 8.355 11.549 -0.2766 -0.5603 -0.4439 1307TIP3 H260496 6.389 8.263 11.648 -0.7589 1.0809 0.7860 1308TIP3 OH260497 7.566 9.115 0.824 -0.2032 -0.2383 -0.2489 1308TIP3 H160498 7.531 9.037 0.782 -1.8051 1.0523 -1.4385 1308TIP3 H260499 7.499 9.140 0.887 -0.4940 1.0618 -1.0338 1309TIP3 OH260500 7.251 3.379 10.836 0.2535 -0.3729 -0.3775 1309TIP3 H160501 7.346 3.375 10.835 0.3132 0.0657 1.2329 1309TIP3 H260502 7.223 3.288 10.845 0.5838 -0.3626 0.8969 1310TIP3 OH260503 3.557 0.307 9.755 0.4884 0.6680 0.4887 1310TIP3 H160504 3.575 0.397 9.785 -0.7612 1.0718 0.0704 1310TIP3 H260505 3.496 0.272 9.820 0.3174 0.4165 0.1907 1311TIP3 OH260506 1.341 9.425 1.606 -0.5382 0.0197 -0.1052 1311TIP3 H160507 1.436 9.434 1.616 -0.7572 0.8378 1.6518 1311TIP3 H260508 1.317 9.493 1.543 -0.1277 0.8429 0.6014 1312TIP3 OH260509 0.197 6.531 1.020 -0.3028 0.3851 -0.0514 1312TIP3 H160510 0.204 6.567 1.109 1.5340 0.8109 -0.3355 1312TIP3 H260511 0.206 6.607 0.963 -0.6490 -0.0002 -0.6247 1313TIP3 OH260512 10.300 0.410 0.762 -0.1776 0.3419 0.5996 1313TIP3 H160513 10.290 0.333 0.707 -1.4695 0.8204 0.1289 1313TIP3 H260514 10.256 0.387 0.844 1.6709 -0.3406 1.4388 1314TIP3 OH260515 1.913 7.665 11.391 -0.0112 0.0492 -0.5305 1314TIP3 H160516 1.965 7.731 11.345 0.5083 -0.0682 -0.1201 1314TIP3 H260517 1.963 7.646 11.471 -0.3335 -0.5808 -0.4728 1315TIP3 OH260518 0.610 5.420 0.467 0.0794 0.0249 -0.1982 1315TIP3 H160519 0.548 5.389 0.401 -0.6678 -0.8573 0.8742 1315TIP3 H260520 0.633 5.342 0.516 0.6762 0.6523 0.5409 1316TIP3 OH260521 8.552 2.228 3.277 -0.1023 0.2804 -0.5240 1316TIP3 H160522 8.599 2.279 3.210 -1.7391 2.3187 -0.2131 1316TIP3 H260523 8.607 2.234 3.355 0.0504 1.0365 -0.6797 1317TIP3 OH260524 9.358 1.284 12.856 -0.1724 0.5063 -0.3931 1317TIP3 H160525 9.387 1.221 12.790 0.5379 1.4055 -0.9855 1317TIP3 H260526 9.331 1.361 12.804 -0.3127 0.9560 0.3364 1318TIP3 OH260527 1.410 2.303 8.916 0.2397 0.2787 0.2254 1318TIP3 H160528 1.442 2.223 8.874 -0.7935 -0.2754 0.4592 1318TIP3 H260529 1.376 2.274 9.000 0.7963 1.1322 0.7574 1319TIP3 OH260530 2.640 0.522 12.337 0.3359 -0.4128 -0.0870 1319TIP3 H160531 2.696 0.448 12.361 0.8836 0.2878 0.8344 1319TIP3 H260532 2.652 0.586 12.407 -0.7002 0.2536 -0.4917 1320TIP3 OH260533 1.150 6.934 12.177 -0.0547 -0.3061 0.2746 1320TIP3 H160534 1.203 6.857 12.198 0.3494 -0.1870 -0.2967 1320TIP3 H260535 1.080 6.900 12.122 0.3671 -0.2072 -0.3372 1321TIP3 OH260536 10.535 8.645 11.998 -0.8418 0.3320 0.0774 1321TIP3 H160537 10.585 8.564 12.005 1.5088 1.3977 -2.3247 1321TIP3 H260538 10.508 8.649 11.907 -3.1468 1.1090 0.7274 1322TIP3 OH260539 2.832 2.177 3.870 0.4812 -0.4579 0.2869 1322TIP3 H160540 2.795 2.089 3.859 -0.1255 -0.1742 0.0278 1322TIP3 H260541 2.793 2.229 3.800 1.5009 -0.1818 -0.1012 1323TIP3 OH260542 8.052 8.591 9.994 0.0101 -0.3845 0.1051 1323TIP3 H160543 8.102 8.623 10.069 -0.5792 -1.2804 0.9079 1323TIP3 H260544 7.990 8.528 10.032 -2.0448 1.0015 -0.7743 1324TIP3 OH260545 6.669 7.879 9.124 0.4510 -0.0083 0.3008 1324TIP3 H160546 6.574 7.893 9.126 0.4440 -0.1532 1.3691 1324TIP3 H260547 6.683 7.802 9.179 1.2906 0.6717 1.0654 1325TIP3 OH260548 4.802 10.500 10.535 -0.1556 0.1562 -0.6405 1325TIP3 H160549 4.728 10.468 10.485 -2.0314 0.4105 1.7812 1325TIP3 H260550 4.780 10.591 10.556 0.7849 0.2151 0.1820 1326TIP3 OH260551 5.053 7.932 10.013 -0.3286 0.1067 -0.0627 1326TIP3 H160552 5.039 7.859 9.952 -1.6679 -0.9090 1.3882 1326TIP3 H260553 4.983 7.994 9.991 -0.1822 0.2112 -0.2338 1327TIP3 OH260554 10.458 1.736 12.262 -0.1055 0.5484 -0.0497 1327TIP3 H160555 10.525 1.759 12.327 1.0651 -1.3325 -0.5167 1327TIP3 H260556 10.504 1.737 12.178 -0.6175 -0.8466 -0.3784 1328TIP3 OH260557 10.497 0.671 11.771 -0.7650 0.2924 -0.5258 1328TIP3 H160558 10.549 0.737 11.725 0.1767 0.5099 0.7916 1328TIP3 H260559 10.460 0.718 11.845 0.3451 -0.7559 0.7275 1329TIP3 OH260560 10.052 8.235 11.029 -0.7009 -0.4509 0.0561 1329TIP3 H160561 10.103 8.312 11.007 0.2377 -1.1955 -0.4331 1329TIP3 H260562 10.066 8.222 11.123 1.7577 -1.8434 -0.4300 1330TIP3 OH260563 7.841 0.433 11.562 0.3503 0.7056 -0.6538 1330TIP3 H160564 7.797 0.366 11.509 -0.3073 1.2867 -0.8549 1330TIP3 H260565 7.909 0.385 11.609 -1.6662 -0.6062 1.1383 1331TIP3 OH260566 3.892 2.008 11.066 0.0985 -0.2765 -0.3418 1331TIP3 H160567 3.957 2.074 11.042 -0.1899 0.5207 0.9978 1331TIP3 H260568 3.941 1.944 11.117 -0.3662 1.0213 1.8418 1332TIP3 OH260569 3.208 0.699 13.434 -0.1046 0.0762 -0.1447 1332TIP3 H160570 3.150 0.631 13.469 0.3740 -0.7293 -0.8693 1332TIP3 H260571 3.244 0.742 13.512 -2.3623 1.2276 0.3321 1333TIP3 OH260572 5.909 3.649 9.516 -0.2798 0.4221 -0.8140 1333TIP3 H160573 5.924 3.669 9.424 -1.7658 -0.4744 -1.2917 1333TIP3 H260574 5.915 3.554 9.521 1.1044 0.5328 0.3013 1334TIP3 OH260575 0.666 1.882 9.512 -0.2261 -0.1837 -0.0506 1334TIP3 H160576 0.669 1.976 9.492 1.1462 -0.4110 -1.1113 1334TIP3 H260577 0.755 1.862 9.541 -0.2667 -1.3147 -0.6616 1335TIP3 OH260578 7.272 10.248 8.560 0.3305 -0.2064 -0.5980 1335TIP3 H160579 7.332 10.199 8.616 0.5575 -0.9487 -1.4694 1335TIP3 H260580 7.321 10.327 8.536 0.5651 -0.3126 -0.4698 1336TIP3 OH260581 4.915 3.513 12.422 0.0313 0.2074 -0.0585 1336TIP3 H160582 4.846 3.521 12.357 -0.9280 -0.0024 0.9045 1336TIP3 H260583 4.869 3.488 12.502 1.2297 0.0534 0.5972 1337TIP3 OH260584 7.669 0.313 8.790 0.5113 0.4733 -0.2143 1337TIP3 H160585 7.763 0.295 8.793 0.2983 -1.4442 -2.3580 1337TIP3 H260586 7.656 0.365 8.711 -0.2284 0.8827 0.1593 1338TIP3 OH260587 8.640 11.109 9.126 -0.2399 0.3927 -0.1936 1338TIP3 H160588 8.633 11.056 9.047 1.6341 -1.0892 0.5478 1338TIP3 H260589 8.677 11.050 9.191 2.1783 2.6157 0.6475 1339TIP3 OH260590 3.225 2.955 11.087 -0.2047 -0.0280 -0.0506 1339TIP3 H160591 3.256 2.990 11.004 -0.8410 -1.9740 -1.1609 1339TIP3 H260592 3.272 2.873 11.098 -1.5195 -0.7347 0.5502 1340TIP3 OH260593 1.416 4.243 11.208 0.4461 0.6005 0.4151 1340TIP3 H160594 1.444 4.153 11.195 -0.6105 0.2574 0.5006 1340TIP3 H260595 1.326 4.237 11.238 -0.3626 1.7271 -1.5633 1341TIP3 OH260596 0.716 11.057 2.801 0.0050 -0.3780 -0.2283 1341TIP3 H160597 0.625 11.062 2.831 -0.0926 -0.5515 -0.4840 1341TIP3 H260598 0.752 11.144 2.816 0.1031 -0.5937 0.8293 1342TIP3 OH260599 2.846 7.564 10.608 -0.6011 0.5481 0.3422 1342TIP3 H160600 2.783 7.633 10.632 -2.0354 -1.0109 1.2761 1342TIP3 H260601 2.825 7.544 10.517 -0.5966 0.9305 0.2563 1343TIP3 OH260602 3.969 0.611 13.526 -0.0353 0.0660 0.1677 1343TIP3 H160603 3.947 0.583 13.615 -0.2517 0.4393 0.2335 1343TIP3 H260604 3.885 0.616 13.481 0.1659 -1.2022 -0.3908 1344TIP3 OH260605 4.489 2.458 10.653 0.6632 -0.3165 -0.1077 1344TIP3 H160606 4.576 2.447 10.614 0.3293 -2.1747 -0.4521 1344TIP3 H260607 4.502 2.439 10.746 0.8763 0.9459 0.1413 1345TIP3 OH260608 3.427 9.248 5.118 -0.4157 -0.2767 0.3679 1345TIP3 H160609 3.372 9.213 5.048 -0.6291 -1.6035 1.1598 1345TIP3 H260610 3.449 9.172 5.171 0.7692 0.5134 1.0479 1346TIP3 OH260611 6.548 8.338 11.985 0.8092 0.3466 -0.4066 1346TIP3 H160612 6.461 8.362 11.954 0.4100 -1.6908 -1.0040 1346TIP3 H260613 6.595 8.309 11.906 0.7497 -2.1191 0.3738 1347TIP3 OH260614 8.030 3.541 8.691 0.1011 -0.2758 0.1376 1347TIP3 H160615 8.006 3.455 8.656 1.1664 -0.1641 -0.9175 1347TIP3 H260616 8.080 3.522 8.770 0.4961 -0.6377 -0.1963 1348TIP3 OH260617 6.075 3.796 8.820 0.4766 -0.4205 0.2384 1348TIP3 H160618 5.987 3.800 8.857 -0.0170 0.9699 -0.9736 1348TIP3 H260619 6.064 3.753 8.736 0.3876 2.2365 -1.2199 1349TIP3 OH260620 4.728 10.346 8.665 0.2950 -0.4036 0.9086 1349TIP3 H160621 4.642 10.311 8.640 0.3069 -0.2543 0.6538 1349TIP3 H260622 4.711 10.437 8.689 0.3937 -0.3519 0.7843 1350TIP3 OH260623 0.869 9.920 12.772 -0.3370 0.3115 -0.0272 1350TIP3 H160624 0.782 9.909 12.734 -0.2136 2.2925 -0.9897 1350TIP3 H260625 0.857 9.984 12.842 0.0543 -0.8303 1.1400 1351TIP3 OH260626 6.397 6.292 3.019 -0.0476 -0.0430 0.0714 1351TIP3 H160627 6.385 6.385 3.038 -1.1893 -0.3460 0.9359 1351TIP3 H260628 6.411 6.251 3.104 0.2649 -0.6929 -0.2816 1352TIP3 OH260629 6.517 0.849 8.163 0.1001 -0.1406 -0.0730 1352TIP3 H160630 6.593 0.836 8.106 -0.2372 -1.2631 -0.3150 1352TIP3 H260631 6.447 0.800 8.119 -0.6614 0.5611 0.3381 1353TIP3 OH260632 7.291 3.593 12.460 0.2484 -0.2195 0.1346 1353TIP3 H160633 7.203 3.615 12.429 -0.2982 1.0968 2.3723 1353TIP3 H260634 7.333 3.549 12.386 -0.5438 3.4774 -2.8495 1354TIP3 OH260635 5.865 2.300 13.270 0.1971 -0.0576 0.7616 1354TIP3 H160636 5.923 2.235 13.309 -0.5898 0.7019 3.3854 1354TIP3 H260637 5.777 2.275 13.298 -0.4958 0.3443 -0.8965 1355TIP3 OH260638 8.713 9.159 3.616 -0.0666 -0.0393 -0.0360 1355TIP3 H160639 8.638 9.212 3.591 1.8336 2.6745 -0.4122 1355TIP3 H260640 8.747 9.125 3.534 0.9937 1.4849 -0.2556 1356TIP3 OH260641 6.657 1.532 12.328 -0.2176 0.1490 0.1350 1356TIP3 H160642 6.635 1.589 12.255 2.6047 0.1705 -0.8169 1356TIP3 H260643 6.629 1.581 12.406 -0.4506 1.5435 -0.7878 1357TIP3 OH260644 2.242 1.269 12.134 0.1183 -0.2057 -0.2142 1357TIP3 H160645 2.308 1.318 12.183 1.0624 -1.9373 0.3521 1357TIP3 H260646 2.160 1.286 12.179 0.5651 0.1827 0.4624 1358TIP3 OH260647 4.124 0.742 8.089 -0.2142 -0.0520 -0.5463 1358TIP3 H160648 4.104 0.803 8.018 -3.4604 0.6876 0.8378 1358TIP3 H260649 4.090 0.658 8.059 0.5441 -0.2947 -0.7652 1359TIP3 OH260650 4.174 7.131 10.831 -0.4580 -0.1234 0.4966 1359TIP3 H160651 4.085 7.111 10.861 -0.3099 -0.0493 0.9923 1359TIP3 H260652 4.181 7.226 10.840 1.0777 -0.4044 4.5698 1360TIP3 OH260653 0.743 10.902 9.551 -0.0692 -0.9350 -0.1975 1360TIP3 H160654 0.712 10.993 9.551 -1.2999 -1.2996 1.4162 1360TIP3 H260655 0.737 10.875 9.643 -0.4951 -2.8979 -0.7639 1361TIP3 OH260656 6.734 3.973 9.845 0.5164 -0.6663 -0.0556 1361TIP3 H160657 6.725 4.040 9.778 -0.2890 -0.6964 0.0120 1361TIP3 H260658 6.822 3.987 9.882 0.1821 0.6460 0.2815 1362TIP3 OH260659 4.222 10.086 10.985 -0.5221 -0.1836 0.4100 1362TIP3 H160660 4.139 10.039 10.985 -0.1007 -0.9614 0.1905 1362TIP3 H260661 4.199 10.177 10.971 -1.3522 -0.3536 0.6105 1363TIP3 OH260662 8.159 1.685 0.397 0.1784 -0.3278 -0.0948 1363TIP3 H160663 8.084 1.723 0.352 0.2943 -0.2323 -0.2123 1363TIP3 H260664 8.226 1.678 0.328 0.2299 -0.5368 -0.0226 1364TIP3 OH260665 4.402 10.929 10.554 0.0221 0.2439 -0.0088 1364TIP3 H160666 4.350 10.909 10.632 -0.8540 -0.1111 -0.6645 1364TIP3 H260667 4.493 10.920 10.582 -0.2622 1.0342 1.2088 1365TIP3 OH260668 4.776 6.168 3.988 0.2485 0.3099 0.4472 1365TIP3 H160669 4.733 6.222 4.054 -0.0555 -0.9500 1.3143 1365TIP3 H260670 4.711 6.102 3.965 0.8312 -0.0746 -0.1357 1366TIP3 OH260671 4.308 10.967 12.553 0.6398 -0.2612 0.0286 1366TIP3 H160672 4.244 11.023 12.595 -0.1944 -1.0344 -0.1618 1366TIP3 H260673 4.259 10.923 12.483 1.2984 -1.0864 0.0625 1367TIP3 OH260674 5.755 8.012 9.620 0.3562 0.5720 0.5350 1367TIP3 H160675 5.750 7.981 9.530 -0.4559 -1.0109 1.0882 1367TIP3 H260676 5.842 8.053 9.627 0.6368 0.2415 -0.7978 1368TIP3 OH260677 2.414 10.024 13.235 0.0893 0.2726 0.2049 1368TIP3 H160678 2.319 10.031 13.242 -0.0858 -2.2961 1.2295 1368TIP3 H260679 2.441 9.980 13.315 2.0173 -0.1177 -0.6044 1369TIP3 OH260680 2.872 4.406 3.644 -0.0652 0.1534 -0.5162 1369TIP3 H160681 2.806 4.467 3.679 0.5990 0.8532 -0.4511 1369TIP3 H260682 2.951 4.460 3.634 0.7781 -0.9015 0.3255 1370TIP3 OH260683 10.577 3.800 9.333 -0.2053 0.0745 0.4255 1370TIP3 H160684 10.652 3.742 9.334 -1.0583 -1.2177 -2.2301 1370TIP3 H260685 10.532 3.782 9.416 1.5095 -0.2793 1.3241 1371TIP3 OH260686 2.650 7.556 12.910 -0.1664 0.5776 0.3107 1371TIP3 H160687 2.707 7.537 12.985 -1.0427 -1.8518 0.4680 1371TIP3 H260688 2.701 7.616 12.856 1.8633 -0.2101 1.2248 1372TIP3 OH260689 7.489 4.251 9.567 -0.2448 0.4177 -0.0869 1372TIP3 H160690 7.463 4.161 9.545 0.2296 0.3154 -0.2425 1372TIP3 H260691 7.472 4.301 9.488 1.3445 0.0746 -0.6628 1373TIP3 OH260692 8.502 2.618 10.306 -0.4714 -0.2493 0.2277 1373TIP3 H160693 8.555 2.562 10.249 1.2489 0.7398 0.7957 1373TIP3 H260694 8.473 2.690 10.249 0.9617 0.5582 0.4861 1374TIP3 OH260695 10.338 0.075 3.914 -0.3180 0.0689 -0.8122 1374TIP3 H160696 10.379 0.051 3.831 0.0152 -2.4527 0.0097 1374TIP3 H260697 10.246 0.093 3.891 0.1773 1.3027 -1.9635 1375TIP3 OH260698 8.453 10.444 9.970 0.0621 0.3808 -0.4753 1375TIP3 H160699 8.472 10.356 10.002 1.8857 1.1262 0.6390 1375TIP3 H260700 8.522 10.462 9.906 -1.5753 0.2154 -2.3852 1376TIP3 OH260701 5.360 0.477 11.109 0.3156 0.0933 0.0358 1376TIP3 H160702 5.310 0.467 11.027 -0.0740 0.3092 0.2422 1376TIP3 H260703 5.381 0.570 11.113 1.2395 -0.0953 -0.3354 1377TIP3 OH260704 1.607 4.378 9.503 -0.6433 0.5242 -0.5886 1377TIP3 H160705 1.512 4.365 9.502 -0.6631 0.4894 0.4871 1377TIP3 H260706 1.618 4.469 9.530 -0.3611 0.4217 -0.3544 1378TIP3 OH260707 1.963 11.260 9.120 0.2605 -0.7532 -0.1269 1378TIP3 H160708 1.902 11.231 9.052 0.0901 -0.9125 0.0917 1378TIP3 H260709 1.913 11.322 9.172 -0.4350 -2.4412 1.3342 1379TIP3 OH260710 6.281 8.410 10.058 -0.3777 -0.4008 -0.5803 1379TIP3 H160711 6.336 8.421 10.135 -2.9902 -0.2226 1.3707 1379TIP3 H260712 6.265 8.500 10.027 -0.6115 -0.3638 -0.3568 1380TIP3 OH260713 2.302 1.673 0.549 0.1272 -0.1608 0.0436 1380TIP3 H160714 2.310 1.614 0.474 1.5136 -0.8018 0.6767 1380TIP3 H260715 2.391 1.704 0.566 -0.2988 0.6762 0.8801 1381TIP3 OH260716 8.602 9.206 0.055 0.3564 0.0340 0.0742 1381TIP3 H160717 8.689 9.166 0.064 0.4296 0.4253 1.1537 1381TIP3 H260718 8.541 9.134 0.069 0.4865 0.2884 2.1853 1382TIP3 OH260719 6.729 10.861 10.164 -0.9896 -0.5565 -0.5636 1382TIP3 H160720 6.738 10.865 10.069 -1.0517 -0.7652 -0.5798 1382TIP3 H260721 6.691 10.774 10.181 -0.7222 -0.6302 -0.3289 1383TIP3 OH260722 1.243 5.007 2.410 0.0802 -0.0122 0.1096 1383TIP3 H160723 1.304 5.043 2.474 0.7516 -0.0593 -0.4896 1383TIP3 H260724 1.165 4.986 2.461 1.1765 -1.5999 1.2375 1384TIP3 OH260725 3.556 8.701 10.057 -0.0558 -0.5888 0.0826 1384TIP3 H160726 3.602 8.689 10.140 -1.6254 -1.1275 0.9027 1384TIP3 H260727 3.481 8.641 10.062 0.2169 -1.1795 -2.0319 1385TIP3 OH260728 10.125 10.568 12.184 0.3477 0.5537 0.1131 1385TIP3 H160729 10.146 10.575 12.091 0.5079 -2.4107 -0.1554 1385TIP3 H260730 10.062 10.496 12.190 1.5861 -0.4672 2.4309 1386TIP3 OH260731 0.892 0.756 11.885 -0.2656 0.1299 -0.3083 1386TIP3 H160732 0.921 0.786 11.799 0.4833 0.3052 0.0016 1386TIP3 H260733 0.962 0.698 11.915 -1.9112 -2.4420 -1.1386 1387TIP3 OH260734 10.487 7.676 10.573 0.2386 -0.4940 -0.1387 1387TIP3 H160735 10.425 7.659 10.501 -2.8759 0.8020 2.0123 1387TIP3 H260736 10.535 7.753 10.545 1.3686 -1.8081 -2.0811 1388TIP3 OH260737 0.354 4.338 11.066 0.4490 -0.7090 -0.2991 1388TIP3 H160738 0.434 4.371 11.108 -0.0177 -1.0286 0.8595 1388TIP3 H260739 0.284 4.391 11.103 0.1003 -0.4956 -1.2433 1389TIP3 OH260740 2.076 1.626 0.135 0.2304 -0.4300 -0.4818 1389TIP3 H160741 2.069 1.641 0.230 -1.4062 -0.2640 -0.6162 1389TIP3 H260742 2.054 1.710 0.096 1.6339 -0.2851 -1.0290 1390TIP3 OH260743 1.344 2.112 12.250 -0.3118 -0.1480 0.1933 1390TIP3 H160744 1.326 2.206 12.256 0.3598 -0.0203 0.2130 1390TIP3 H260745 1.303 2.075 12.328 -0.6969 0.1052 0.1186 1391TIP3 OH260746 0.336 3.008 10.949 -0.0214 -0.0148 -0.1553 1391TIP3 H160747 0.350 2.940 10.884 0.8311 1.3723 -1.4830 1391TIP3 H260748 0.241 3.009 10.963 -0.0227 -1.6252 0.1127 1392TIP3 OH260749 10.678 8.780 0.191 0.0528 -0.1075 -0.4242 1392TIP3 H160750 10.726 8.700 0.171 1.7967 1.4341 -2.9549 1392TIP3 H260751 10.604 8.779 0.130 -0.6067 -0.3549 0.3753 1393TIP3 OH260752 10.119 1.402 9.777 -0.1618 -0.0117 0.6574 1393TIP3 H160753 10.156 1.463 9.713 -0.1934 -0.6161 0.0501 1393TIP3 H260754 10.034 1.439 9.799 0.0639 0.4698 0.7428 1394TIP3 OH260755 2.710 7.859 10.040 0.1121 -0.1252 0.3411 1394TIP3 H160756 2.796 7.899 10.050 0.8339 -0.6644 -2.6731 1394TIP3 H260757 2.727 7.779 9.990 -2.0972 -0.3733 -0.0914 1395TIP3 OH260758 9.459 1.160 9.196 -0.3325 0.1744 0.4097 1395TIP3 H160759 9.439 1.166 9.102 0.3003 0.6117 0.2961 1395TIP3 H260760 9.507 1.240 9.216 -0.8662 0.3004 1.2188 1396TIP3 OH260761 4.989 7.349 10.421 0.2252 0.5905 0.4128 1396TIP3 H160762 5.002 7.406 10.497 -2.3751 0.4213 1.0603 1396TIP3 H260763 4.936 7.277 10.454 0.7004 -0.5349 -1.1469 1397TIP3 OH260764 0.501 2.846 13.561 0.1342 -0.1517 0.6021 1397TIP3 H160765 0.543 2.761 13.571 1.1807 0.2457 -0.2133 1397TIP3 H260766 0.416 2.826 13.521 0.0432 -0.8620 1.1241 1398TIP3 OH260767 4.966 3.502 9.977 0.0815 -0.0980 0.3752 1398TIP3 H160768 5.018 3.520 9.898 0.7819 0.6605 0.9920 1398TIP3 H260769 4.887 3.554 9.966 1.2070 1.9269 1.2129 1399TIP3 OH260770 0.570 11.453 12.826 0.5273 0.1003 -0.0046 1399TIP3 H160771 0.597 11.457 12.918 0.5002 3.8805 0.0114 1399TIP3 H260772 0.485 11.498 12.825 -1.7334 -3.7138 -1.3848 1400TIP3 OH260773 8.403 10.089 9.949 1.2337 0.2402 -0.2634 1400TIP3 H160774 8.378 10.122 10.035 1.0276 -0.5784 -0.0034 1400TIP3 H260775 8.335 10.026 9.926 1.6979 -0.1240 -0.6803 1401TIP3 OH260776 2.731 8.286 11.420 0.0903 -0.3476 0.3350 1401TIP3 H160777 2.732 8.191 11.434 -1.7898 -0.7366 -1.6368 1401TIP3 H260778 2.787 8.300 11.343 -0.2938 0.0255 0.1187 1402TIP3 OH260779 9.506 1.266 11.512 0.2285 0.1337 0.0386 1402TIP3 H160780 9.592 1.254 11.551 -0.3776 0.3926 1.4956 1402TIP3 H260781 9.501 1.360 11.493 0.7487 -0.0777 -1.2695 1403TIP3 OH260782 5.806 2.283 9.759 -0.7971 -0.2424 -0.0736 1403TIP3 H160783 5.730 2.280 9.817 -0.2093 -1.9838 0.6947 1403TIP3 H260784 5.868 2.221 9.799 0.0245 -0.7328 -2.0127 1404TIP3 OH260785 6.351 9.224 10.847 0.2011 -0.1678 -0.1738 1404TIP3 H160786 6.327 9.253 10.934 -0.0639 1.3356 -0.7299 1404TIP3 H260787 6.306 9.283 10.787 0.7970 -0.8300 -1.3298 1405TIP3 OH260788 3.256 4.816 12.337 -0.7193 0.4979 -0.0306 1405TIP3 H160789 3.303 4.778 12.411 -0.2375 1.4281 0.1604 1405TIP3 H260790 3.167 4.781 12.346 -0.2240 -0.8411 -0.0815 1406TIP3 OH260791 4.773 9.467 12.918 -0.0871 -0.6726 0.3116 1406TIP3 H160792 4.855 9.499 12.879 0.8624 -1.9010 1.2016 1406TIP3 H260793 4.800 9.393 12.971 -1.9538 -1.8322 -0.2651 1407TIP3 OH260794 11.556 8.618 12.504 -0.0413 0.1100 0.0373 1407TIP3 H160795 11.532 8.586 12.417 0.8122 1.7625 -0.8495 1407TIP3 H260796 11.477 8.663 12.536 -0.9119 -1.8601 0.8780 1408TIP3 OH260797 2.796 0.540 12.062 0.3481 0.1999 0.4528 1408TIP3 H160798 2.701 0.551 12.065 0.0106 -1.5170 -1.4778 1408TIP3 H260799 2.830 0.604 12.125 -1.9386 2.4182 -0.4017 1409TIP3 OH260800 7.352 0.032 10.069 -0.1024 0.1399 0.1696 1409TIP3 H160801 7.266 0.073 10.059 -0.5636 -0.1809 2.4035 1409TIP3 H260802 7.344 -0.051 10.023 -1.2379 -0.1829 0.9086 1410TIP3 OH260803 7.568 7.068 9.512 -0.2770 -0.2911 0.6149 1410TIP3 H160804 7.640 7.027 9.464 1.2200 1.9975 0.7246 1410TIP3 H260805 7.549 7.148 9.464 -1.4367 0.1126 1.6838 1411TIP3 OH260806 4.927 0.017 2.006 -0.1296 0.1497 -0.5799 1411TIP3 H160807 4.947 0.078 1.935 1.2524 -2.0706 -2.2103 1411TIP3 H260808 4.837 -0.010 1.989 0.0574 -0.0600 -1.2823 1412TIP3 OH260809 8.805 1.140 12.438 -0.3096 0.6268 -0.2261 1412TIP3 H160810 8.870 1.117 12.505 -0.5477 -0.2702 -0.2904 1412TIP3 H260811 8.747 1.202 12.482 -0.4842 0.0216 0.4262 1413TIP3 OH260812 6.561 4.560 9.342 0.6579 0.2941 -0.0997 1413TIP3 H160813 6.550 4.650 9.311 -1.0061 0.6616 1.3655 1413TIP3 H260814 6.655 4.551 9.358 1.1115 1.1190 -2.0489 1414TIP3 OH260815 10.084 0.247 10.064 0.2978 0.6855 -0.7970 1414TIP3 H160816 10.056 0.169 10.112 0.8851 0.4456 -0.8353 1414TIP3 H260817 10.113 0.308 10.132 1.4064 0.2346 -0.8527 1415TIP3 OH260818 3.065 8.439 0.337 -0.1390 0.3032 -0.6442 1415TIP3 H160819 3.000 8.371 0.322 -0.0556 0.2914 -0.9559 1415TIP3 H260820 3.015 8.513 0.370 -0.3454 0.3751 -1.1124 1416TIP3 OH260821 1.541 6.426 12.634 0.1699 0.6617 0.3390 1416TIP3 H160822 1.467 6.382 12.675 0.0461 0.4975 -0.0560 1416TIP3 H260823 1.534 6.404 12.541 -1.2183 3.3249 -0.3023 1417TIP3 OH260824 5.453 10.068 10.942 0.2657 -0.1056 -0.1628 1417TIP3 H160825 5.512 10.118 10.887 0.5788 -0.5541 -0.2429 1417TIP3 H260826 5.429 9.992 10.888 -2.4055 1.3088 -1.1318 1418TIP3 OH260827 6.327 1.501 12.125 0.3160 0.5225 -0.2019 1418TIP3 H160828 6.365 1.420 12.159 1.7888 1.6398 0.9651 1418TIP3 H260829 6.290 1.544 12.202 -2.2306 0.1162 -1.0991 1419TIP3 OH260830 10.250 10.865 10.850 -0.0362 -0.0909 0.1154 1419TIP3 H160831 10.274 10.951 10.817 -0.6268 -0.3688 -1.0989 1419TIP3 H260832 10.333 10.817 10.854 0.3967 0.7206 1.4504 1420TIP3 OH260833 7.207 1.690 9.409 -0.7951 0.1518 0.9675 1420TIP3 H160834 7.252 1.651 9.334 -0.9547 2.5498 -0.4834 1420TIP3 H260835 7.194 1.618 9.469 0.7504 -1.5688 -0.6312 1421TIP3 OH260836 6.604 4.813 9.254 0.1437 0.1446 -0.8939 1421TIP3 H160837 6.527 4.870 9.253 1.0458 1.4202 -1.0100 1421TIP3 H260838 6.664 4.856 9.314 0.9388 -0.6009 -1.1349 1422TIP3 OH260839 9.397 10.472 0.112 0.7336 -0.3073 0.0128 1422TIP3 H160840 9.421 10.557 0.076 0.1692 0.3432 1.1024 1422TIP3 H260841 9.352 10.427 0.041 -0.2278 0.8819 -0.1714 1423TIP3 OH260842 1.668 1.474 11.537 0.2265 0.1005 0.1742 1423TIP3 H160843 1.635 1.386 11.551 0.6498 -1.0200 -4.2245 1423TIP3 H260844 1.598 1.532 11.568 -1.3855 -1.8854 0.4159 1424TIP3 OH260845 0.431 0.939 12.096 0.6335 -0.1916 0.5961 1424TIP3 H160846 0.472 0.998 12.159 -1.4631 0.6232 1.2892 1424TIP3 H260847 0.421 0.856 12.144 -1.9049 0.7154 1.8537 1425TIP3 OH260848 10.452 4.475 11.377 -0.1925 0.2439 -0.4830 1425TIP3 H160849 10.434 4.566 11.400 -0.8675 0.1903 -0.7762 1425TIP3 H260850 10.372 4.428 11.400 0.4465 -0.4261 0.4488 1426TIP3 OH260851 3.465 10.930 1.838 -0.0629 0.1884 0.6431 1426TIP3 H160852 3.458 10.985 1.916 -0.1393 -1.7540 2.0803 1426TIP3 H260853 3.457 10.841 1.871 1.4899 -0.7893 -1.4060 1427TIP3 OH260854 9.887 3.589 3.561 -0.3874 -0.3157 -0.1517 1427TIP3 H160855 9.819 3.620 3.501 -0.1629 0.8083 0.1345 1427TIP3 H260856 9.938 3.526 3.511 -0.1901 0.6202 -1.1671 1428TIP3 OH260857 11.049 2.647 10.664 0.1003 0.3108 0.0183 1428TIP3 H160858 10.984 2.711 10.692 -1.2498 -0.2524 -1.6048 1428TIP3 H260859 11.036 2.573 10.723 -1.2371 -0.0519 -0.6729 1429TIP3 OH260860 8.772 2.792 8.923 -0.8915 -0.2814 0.7342 1429TIP3 H160861 8.758 2.768 8.831 -0.3700 0.7152 0.3846 1429TIP3 H260862 8.845 2.854 8.921 -1.5239 0.5240 1.7115 1430TIP3 OH260863 3.584 7.648 11.178 -0.0583 -0.4642 -0.9319 1430TIP3 H160864 3.652 7.604 11.229 -0.7884 -0.0809 0.4330 1430TIP3 H260865 3.631 7.690 11.106 1.4326 1.1814 0.8802 1431TIP3 OH260866 6.263 9.820 3.297 0.3623 0.9788 -0.2015 1431TIP3 H160867 6.303 9.903 3.272 1.8053 0.0747 -1.0211 1431TIP3 H260868 6.284 9.810 3.390 -0.6538 1.9512 0.1616 1432TIP3 OH260869 0.284 1.143 12.588 -0.1027 0.0697 -0.0961 1432TIP3 H160870 0.301 1.226 12.631 0.2096 -0.3188 0.5373 1432TIP3 H260871 0.282 1.079 12.659 0.2635 -0.5556 -0.6397 1433TIP3 OH260872 9.018 0.467 12.947 -0.1106 -0.8819 0.5999 1433TIP3 H160873 9.062 0.461 13.031 1.0523 -2.7878 -0.0870 1433TIP3 H260874 9.078 0.427 12.885 -1.1606 0.0104 -1.0722 1434TIP3 OH260875 0.594 2.322 2.265 0.0051 0.4299 0.6036 1434TIP3 H160876 0.632 2.241 2.297 -1.1982 -0.4954 -0.2292 1434TIP3 H260877 0.630 2.390 2.322 0.4588 -0.7740 1.7899 1435TIP3 OH260878 10.604 9.884 12.526 0.0644 -1.0633 0.4823 1435TIP3 H160879 10.596 9.968 12.480 1.2297 -1.4062 -0.3835 1435TIP3 H260880 10.657 9.904 12.603 -0.2172 -0.8860 0.6347 1436TIP3 OH260881 4.913 0.769 10.776 0.0929 -0.5680 -0.1433 1436TIP3 H160882 4.908 0.768 10.872 -1.6019 -0.4655 -0.1989 1436TIP3 H260883 4.840 0.824 10.749 -0.0522 -1.4013 -1.5211 1437TIP3 OH260884 3.303 1.427 11.480 -0.3112 -0.6472 0.1168 1437TIP3 H160885 3.247 1.499 11.508 1.2402 -0.2136 2.3928 1437TIP3 H260886 3.243 1.365 11.439 -1.9556 1.1333 -0.3078 1438TIP3 OH260887 7.422 0.293 11.073 0.1931 -0.3856 -0.0517 1438TIP3 H160888 7.462 0.206 11.071 1.7842 0.3017 -1.6003 1438TIP3 H260889 7.385 0.304 10.986 -0.1009 0.4411 0.1712 1439TIP3 OH260890 3.873 3.125 10.225 0.3765 -0.1542 0.1464 1439TIP3 H160891 3.885 3.069 10.302 -1.0246 0.4610 0.8548 1439TIP3 H260892 3.783 3.108 10.198 -0.3341 2.2254 0.8013 1440TIP3 OH260893 5.933 0.422 9.581 0.5914 0.8895 0.2904 1440TIP3 H160894 5.894 0.421 9.494 2.6819 0.9685 -0.7008 1440TIP3 H260895 6.022 0.453 9.567 1.4521 -0.4841 2.2659 1441TIP3 OH260896 7.410 2.957 10.746 -0.1248 -0.3473 -0.0586 1441TIP3 H160897 7.494 2.948 10.703 0.6936 1.6336 1.0093 1441TIP3 H260898 7.418 2.906 10.827 0.7433 1.2602 0.9142 1442TIP3 OH260899 10.466 3.916 10.081 0.4011 -0.2849 -0.3186 1442TIP3 H160900 10.442 3.869 10.001 2.0272 -1.4231 -0.1898 1442TIP3 H260901 10.510 3.850 10.135 1.1984 0.9819 0.6250 1443TIP3 OH260902 0.066 9.251 12.993 0.1447 -0.1133 0.4224 1443TIP3 H160903 0.034 9.288 12.911 -0.2209 -0.4045 0.4324 1443TIP3 H260904 0.110 9.324 13.037 1.0156 -0.1374 -0.3682 1444TIP3 OH260905 7.989 1.535 10.829 -0.2963 -0.2886 0.4061 1444TIP3 H160906 8.065 1.508 10.881 -0.1786 -0.5526 0.0999 1444TIP3 H260907 8.024 1.595 10.764 -0.3967 -0.1940 0.4381 1445TIP3 OH260908 7.120 3.725 11.221 0.0929 -0.1499 -0.6409 1445TIP3 H160909 7.132 3.630 11.221 0.9362 -0.0559 -1.1073 1445TIP3 H260910 7.130 3.750 11.130 0.8320 0.4911 -0.3959 1446TIP3 OH260911 8.626 5.037 11.163 -0.4930 0.1275 -0.4057 1446TIP3 H160912 8.694 4.972 11.178 -1.6807 -1.3554 -1.1635 1446TIP3 H260913 8.547 4.986 11.147 -1.7827 1.7791 0.3134 1447TIP3 OH260914 7.207 2.768 10.621 0.4286 -0.0532 -0.6939 1447TIP3 H160915 7.217 2.675 10.641 3.4465 -0.0348 -1.6860 1447TIP3 H260916 7.288 2.809 10.652 -0.7536 2.2574 -0.4119 1448TIP3 OH260917 8.262 2.147 13.243 -0.2059 -0.0278 -0.0487 1448TIP3 H160918 8.205 2.224 13.235 -0.0601 -0.0570 -1.7784 1448TIP3 H260919 8.240 2.093 13.167 2.1784 0.0055 -0.8603 1449TIP3 OH260920 2.441 10.184 10.419 -0.3262 0.0987 -0.0108 1449TIP3 H160921 2.349 10.204 10.401 -0.9254 0.5737 3.0353 1449TIP3 H260922 2.461 10.110 10.363 -2.5015 0.0949 -0.8840 1450TIP3 OH260923 9.453 6.806 10.243 -0.2386 0.0143 0.0174 1450TIP3 H160924 9.466 6.896 10.272 -1.4165 0.7387 -1.5911 1450TIP3 H260925 9.508 6.797 10.165 -0.5005 -0.5137 -0.1102 1451TIP3 OH260926 10.694 6.162 10.697 0.1443 0.1002 0.1141 1451TIP3 H160927 10.708 6.160 10.791 1.4180 0.9776 -0.0306 1451TIP3 H260928 10.768 6.213 10.662 -0.4018 -0.0324 -1.3332 1452TIP3 OH260929 5.472 4.065 9.676 -0.2734 1.0347 0.5540 1452TIP3 H160930 5.389 4.101 9.644 -1.2429 -1.1494 0.4307 1452TIP3 H260931 5.522 4.046 9.597 -1.9181 -2.6211 0.1867 1453TIP3 OH260932 3.406 0.343 11.718 -0.2679 0.2613 -0.0853 1453TIP3 H160933 3.333 0.291 11.752 0.5350 -0.1056 1.1629 1453TIP3 H260934 3.484 0.299 11.752 0.5312 0.7430 -1.2470 1454TIP3 OH260935 4.798 9.794 11.647 -0.3287 0.6787 0.2830 1454TIP3 H160936 4.800 9.714 11.700 -0.6666 -0.5595 -1.4856 1454TIP3 H260937 4.766 9.862 11.707 -1.2677 -0.7688 1.4907 1455TIP3 OH260938 1.795 3.236 9.205 -0.2927 0.2042 -0.7335 1455TIP3 H160939 1.866 3.186 9.165 -0.9944 -1.0875 -0.4028 1455TIP3 H260940 1.717 3.210 9.156 -0.9260 -0.2762 0.4880 1456TIP3 OH260941 7.939 10.028 9.180 -0.2995 0.0511 -0.0030 1456TIP3 H160942 7.858 10.052 9.136 -0.5791 0.1759 0.5820 1456TIP3 H260943 7.911 9.978 9.257 0.1675 0.3142 0.3402 1457TIP3 OH260944 2.952 9.169 12.437 0.1835 -0.7736 -0.2663 1457TIP3 H160945 2.934 9.115 12.513 3.9284 -0.4214 1.0917 1457TIP3 H260946 2.981 9.107 12.370 1.3899 -0.7864 0.2325 1458TIP3 OH260947 2.657 10.881 12.944 0.3525 -0.0662 0.1283 1458TIP3 H160948 2.644 10.806 13.003 -2.4086 0.0185 -0.2628 1458TIP3 H260949 2.742 10.864 12.903 2.2775 -0.3153 3.7750 1459TIP3 OH260950 0.502 1.712 11.016 0.1457 0.0149 -0.0303 1459TIP3 H160951 0.562 1.732 11.088 0.9035 -0.3005 -0.5548 1459TIP3 H260952 0.493 1.617 11.017 0.2994 -0.0101 -0.4427 1460TIP3 OH260953 5.967 1.186 11.810 -0.2542 0.0806 0.0227 1460TIP3 H160954 5.889 1.222 11.853 0.5682 1.7407 0.2116 1460TIP3 H260955 6.040 1.220 11.862 0.6163 -1.4374 -0.1520 1461TIP3 OH260956 0.254 10.410 11.966 -0.2821 0.4902 0.3038 1461TIP3 H160957 0.215 10.497 11.973 -0.9657 0.0759 2.3175 1461TIP3 H260958 0.244 10.386 11.874 1.0154 2.9989 -0.5754 1462TIP3 OH260959 3.791 7.020 0.214 -0.5604 -0.1611 0.1705 1462TIP3 H160960 3.873 6.997 0.258 -1.1231 0.3030 1.5337 1462TIP3 H260961 3.796 6.977 0.129 1.6887 0.9623 -0.3606 1463TIP3 OH260962 5.048 7.315 0.767 -0.6017 -0.5571 -0.6582 1463TIP3 H160963 5.065 7.261 0.689 0.8790 -1.6290 0.3443 1463TIP3 H260964 5.073 7.404 0.740 -0.6754 -0.8025 -1.5871 1464TIP3 OH260965 3.364 9.210 11.637 -0.1324 -0.2991 -0.3311 1464TIP3 H160966 3.357 9.249 11.724 0.5253 -1.4443 0.2415 1464TIP3 H260967 3.352 9.284 11.577 1.4058 0.8597 0.7286 1465TIP3 OH260968 4.759 9.546 11.805 -0.0065 -0.1616 0.4259 1465TIP3 H160969 4.684 9.495 11.772 0.9495 -0.0318 -2.1729 1465TIP3 H260970 4.803 9.487 11.865 -1.4684 -0.6997 1.0193 1466TIP3 OH260971 6.472 0.311 8.249 0.3136 -0.0262 -0.4735 1466TIP3 H160972 6.438 0.376 8.311 -0.9261 -0.7482 -0.3639 1466TIP3 H260973 6.555 0.283 8.289 -0.1997 -0.0903 0.6013 1467TIP3 OH260974 2.849 10.009 1.805 -0.2639 -0.5902 0.2316 1467TIP3 H160975 2.945 10.013 1.805 -0.2203 -0.9260 -1.7178 1467TIP3 H260976 2.821 10.099 1.792 -0.2306 -0.5094 0.6855 1468TIP3 OH260977 6.942 0.378 13.178 0.8027 0.4377 -0.0260 1468TIP3 H160978 7.031 0.344 13.183 0.4347 -0.6032 -0.2509 1468TIP3 H260979 6.944 0.438 13.103 1.1805 -0.0198 -0.3904 1469TIP3 OH260980 4.231 4.348 12.484 -0.0151 0.0975 0.4565 1469TIP3 H160981 4.204 4.287 12.415 1.7876 0.0098 -0.2179 1469TIP3 H260982 4.199 4.309 12.565 -2.3502 0.2915 -0.2834 1470TIP3 OH260983 0.125 5.245 10.045 0.6475 0.1219 -0.1559 1470TIP3 H160984 0.191 5.314 10.050 -0.2621 1.0736 -0.9492 1470TIP3 H260985 0.090 5.251 9.956 0.7209 -1.5467 -0.3449 1471TIP3 OH260986 9.856 2.464 9.755 -0.8270 0.7910 0.0899 1471TIP3 H160987 9.766 2.469 9.787 -1.5564 -1.4653 -1.3743 1471TIP3 H260988 9.891 2.385 9.796 0.2383 1.2030 0.0032 1472TIP3 OH260989 10.183 7.015 2.536 -0.7651 -0.6408 -0.1524 1472TIP3 H160990 10.123 6.982 2.603 0.3307 0.2031 1.3132 1472TIP3 H260991 10.244 7.070 2.585 1.7002 -2.0710 -1.4463 1473TIP3 OH260992 2.990 4.006 12.310 0.1693 -0.3206 -0.5295 1473TIP3 H160993 2.980 3.916 12.342 -1.4143 -0.0577 -0.1913 1473TIP3 H260994 2.900 4.034 12.290 0.3697 1.9034 1.3414 1474TIP3 OH260995 2.758 2.681 9.986 0.4026 -0.2379 0.4562 1474TIP3 H160996 2.726 2.695 10.075 -3.3241 -1.0260 -0.5681 1474TIP3 H260997 2.717 2.751 9.934 -1.5074 -2.5134 -1.3249 1475TIP3 OH260998 3.462 0.434 0.674 0.7906 -0.4202 0.3250 1475TIP3 H160999 3.414 0.380 0.737 -0.1425 -2.9734 -2.3506 1475TIP3 H261000 3.396 0.490 0.635 1.0778 0.0398 0.4852 1476TIP3 OH261001 9.549 5.156 10.138 -0.1169 0.2933 0.3145 1476TIP3 H161002 9.527 5.080 10.084 1.2234 0.9471 -1.2572 1476TIP3 H261003 9.625 5.195 10.094 -0.0210 1.8483 1.7585 1477TIP3 OH261004 0.707 7.719 9.894 0.8324 -0.7071 0.1515 1477TIP3 H161005 0.722 7.805 9.854 -0.0342 -0.1585 0.9688 1477TIP3 H261006 0.638 7.680 9.841 0.4622 -0.4454 0.4419 1478TIP3 OH261007 10.791 11.050 12.530 0.3917 0.8410 -0.1020 1478TIP3 H161008 10.827 11.028 12.616 -0.4308 1.0829 0.3095 1478TIP3 H261009 10.730 11.122 12.547 -1.0292 -0.1930 -0.6408 1479TIP3 OH261010 5.830 0.934 1.930 -0.6519 -0.5775 0.7721 1479TIP3 H161011 5.803 1.014 1.974 -0.5651 -0.2682 0.2681 1479TIP3 H261012 5.855 0.875 2.001 0.8581 0.3955 1.0829 1480TIP3 OH261013 11.403 0.784 4.063 0.5720 -0.1438 -0.3589 1480TIP3 H161014 11.404 0.693 4.035 1.2075 0.1419 -1.3438 1480TIP3 H261015 11.494 0.801 4.090 0.5782 0.3357 -0.6740 1481TIP3 OH261016 5.121 7.246 9.267 -0.1292 -0.2766 -0.1144 1481TIP3 H161017 5.099 7.338 9.284 -0.8580 -0.4864 0.1009 1481TIP3 H261018 5.165 7.248 9.182 -1.0782 0.1515 -0.6219 1482TIP3 OH261019 8.168 3.803 12.980 0.2143 0.0598 0.4647 1482TIP3 H161020 8.110 3.767 13.047 -1.2359 -0.6562 -1.0980 1482TIP3 H261021 8.161 3.898 12.990 -0.8794 -0.0292 0.5982 1483TIP3 OH261022 6.333 9.647 9.721 0.2068 -0.1138 -1.3844 1483TIP3 H161023 6.285 9.706 9.664 2.0085 1.1396 -1.7133 1483TIP3 H261024 6.386 9.705 9.776 1.0849 -1.3834 -0.8263 1484TIP3 OH261025 9.779 3.999 1.421 0.0796 -0.4706 0.0032 1484TIP3 H161026 9.827 3.957 1.349 -1.2682 -0.5911 -0.8676 1484TIP3 H261027 9.793 3.942 1.496 0.5676 -0.9767 -0.4655 1485TIP3 OH261028 7.221 0.315 13.169 -0.1277 -0.0260 -0.1345 1485TIP3 H161029 7.286 0.336 13.104 -1.6944 0.6009 -1.5713 1485TIP3 H261030 7.241 0.225 13.195 -0.1207 -0.7037 -2.3285 1486TIP3 OH261031 5.850 2.048 9.175 -0.4983 0.3045 0.4919 1486TIP3 H161032 5.777 2.022 9.230 -0.2788 1.2561 1.2561 1486TIP3 H261033 5.928 2.029 9.227 -0.3249 2.2405 1.0048 1487TIP3 OH261034 4.409 7.587 0.578 0.4650 -0.3096 0.1879 1487TIP3 H161035 4.329 7.639 0.590 0.0271 -0.2664 -2.3983 1487TIP3 H261036 4.400 7.514 0.639 -0.3611 0.9681 1.6799 1488TIP3 OH261037 10.029 1.572 9.435 0.0161 0.2693 0.1202 1488TIP3 H161038 10.022 1.668 9.435 1.4450 0.4070 0.5917 1488TIP3 H261039 10.104 1.554 9.492 0.2632 -1.0947 -0.5920 1489TIP3 OH261040 5.216 3.030 10.811 -0.4740 -0.6525 -0.1224 1489TIP3 H161041 5.165 3.105 10.841 1.3126 0.4402 0.3823 1489TIP3 H261042 5.207 3.032 10.716 -0.2196 0.4193 -0.1405 1490TIP3 OH261043 10.120 5.943 12.810 0.1318 0.1792 -0.0980 1490TIP3 H161044 10.108 5.849 12.822 -3.1408 0.6896 1.8186 1490TIP3 H261045 10.098 5.958 12.718 1.1838 -0.9404 -0.5617 1491TIP3 OH261046 7.603 10.074 10.035 -0.2540 0.4021 -0.2996 1491TIP3 H161047 7.550 10.154 10.035 -0.0935 0.5127 -0.6913 1491TIP3 H261048 7.626 10.061 9.943 0.0503 0.1242 -0.1844 1492TIP3 OH261049 6.568 0.790 13.555 -0.2261 -0.5486 -0.2375 1492TIP3 H161050 6.627 0.733 13.605 1.3523 1.2575 0.0759 1492TIP3 H261051 6.606 0.792 13.467 0.5576 1.0365 0.1008 1493TIP3 OH261052 5.230 8.538 10.516 -0.4201 -0.2534 0.3542 1493TIP3 H161053 5.267 8.465 10.465 -0.8883 0.4915 -1.0970 1493TIP3 H261054 5.296 8.606 10.511 -0.2359 -0.3604 1.2249 1494TIP3 OH261055 3.523 8.796 12.863 -0.4134 0.4898 -0.3348 1494TIP3 H161056 3.578 8.866 12.898 0.2958 0.5917 -1.5777 1494TIP3 H261057 3.449 8.790 12.924 1.1976 0.0028 1.6890 1495TIP3 OH261058 1.613 4.953 9.375 -0.0009 -0.1498 -0.4568 1495TIP3 H161059 1.564 4.922 9.298 -1.1862 -3.1502 1.3463 1495TIP3 H261060 1.705 4.945 9.349 -0.3399 0.9909 -2.2429 1496TIP3 OH261061 7.180 5.140 13.388 -0.6588 0.5651 -0.8535 1496TIP3 H161062 7.154 5.091 13.466 0.5317 -0.2036 -0.9153 1496TIP3 H261063 7.273 5.159 13.402 -0.9684 2.4733 -1.0213 1497TIP3 OH261064 5.994 10.274 11.474 -0.1243 -0.0698 -0.0190 1497TIP3 H161065 6.013 10.181 11.479 -0.3998 -0.1605 -0.5927 1497TIP3 H261066 6.074 10.313 11.439 -0.8139 -0.4052 -2.0868 1498TIP3 OH261067 8.459 9.656 0.538 -0.1406 0.1375 -0.1736 1498TIP3 H161068 8.513 9.584 0.569 0.2058 0.2698 -0.4646 1498TIP3 H261069 8.518 9.711 0.488 -0.1740 1.1416 0.8494 1499TIP3 OH261070 8.983 3.444 1.607 0.3068 0.2256 -0.1745 1499TIP3 H161071 8.984 3.508 1.535 -0.9185 -2.8674 -3.1993 1499TIP3 H261072 9.068 3.400 1.601 0.5998 0.5763 1.0208 1500TIP3 OH261073 7.180 9.634 9.719 0.1500 0.0436 -0.6103 1500TIP3 H161074 7.249 9.700 9.720 -0.9152 1.2416 -1.3570 1500TIP3 H261075 7.114 9.671 9.659 -1.8530 -0.2606 1.2867 1501TIP3 OH261076 6.256 2.226 2.569 0.3423 0.4411 0.0589 1501TIP3 H161077 6.351 2.234 2.558 0.2036 0.8251 -0.9106 1501TIP3 H261078 6.221 2.307 2.534 -0.4008 -0.0293 -0.2975 1502TIP3 OH261079 2.132 6.509 1.369 -0.9386 -0.3805 0.0816 1502TIP3 H161080 2.120 6.416 1.349 -1.6114 -0.0885 -0.9508 1502TIP3 H261081 2.044 6.546 1.368 -0.6365 0.3566 -0.0328 1503TIP3 OH261082 10.867 1.698 0.889 0.1744 0.4779 0.1599 1503TIP3 H161083 10.871 1.748 0.971 0.2151 0.2102 0.3213 1503TIP3 H261084 10.820 1.618 0.912 2.9719 -1.1204 0.7020 1504TIP3 OH261085 3.056 4.670 1.349 1.3514 0.0177 -0.1177 1504TIP3 H161086 2.985 4.616 1.314 -0.3818 3.2178 -2.0564 1504TIP3 H261087 3.049 4.659 1.444 -1.5001 -0.1608 -0.2571 1505TIP3 OH261088 11.174 5.757 11.395 -0.4061 0.1387 0.0173 1505TIP3 H161089 11.098 5.724 11.444 -1.1781 0.8171 -0.6772 1505TIP3 H261090 11.242 5.771 11.461 -0.7540 -0.8580 0.6001 1506TIP3 OH261091 3.912 7.582 3.732 -0.1087 -0.4671 0.1312 1506TIP3 H161092 3.880 7.669 3.709 -0.9427 -1.0517 -0.9769 1506TIP3 H261093 3.928 7.588 3.827 0.1152 0.9547 0.0360 1507TIP3 OH261094 1.448 2.409 2.301 -0.1196 -0.3378 -0.0848 1507TIP3 H161095 1.356 2.415 2.277 0.7382 2.0964 -3.4175 1507TIP3 H261096 1.465 2.315 2.307 -2.1420 -0.9986 -2.7069 1508TIP3 OH261097 3.244 8.619 10.761 0.2923 0.0837 -0.3926 1508TIP3 H161098 3.260 8.616 10.666 1.6706 1.6888 -0.2484 1508TIP3 H261099 3.188 8.695 10.774 -0.3109 -0.4236 0.0549 1509TIP3 OH261100 9.922 1.580 0.117 1.1560 0.2286 -0.1785 1509TIP3 H161101 10.014 1.571 0.143 0.8993 1.2362 1.2247 1509TIP3 H261102 9.925 1.623 0.032 1.9866 2.4347 0.8946 1510TIP3 OH261103 5.667 10.369 4.244 0.0716 -0.1401 -0.4762 1510TIP3 H161104 5.689 10.458 4.272 0.2759 0.0057 -1.0865 1510TIP3 H261105 5.571 10.365 4.250 0.0675 0.1065 -0.3887 1511TIP3 OH261106 9.686 0.397 11.542 -0.4802 0.5072 -0.1790 1511TIP3 H161107 9.635 0.442 11.475 -1.2561 -0.3245 -0.1751 1511TIP3 H261108 9.620 0.359 11.600 0.1380 3.1825 2.4640 1512TIP3 OH261109 8.500 11.566 10.654 -0.7145 -0.0121 0.0120 1512TIP3 H161110 8.434 11.559 10.723 -1.2237 -1.0558 -0.5486 1512TIP3 H261111 8.558 11.491 10.668 0.7380 1.2214 0.8574 1513TIP3 OH261112 4.723 4.038 9.061 0.5254 -0.0034 -0.6268 1513TIP3 H161113 4.756 3.950 9.076 0.7019 -0.0110 -1.0523 1513TIP3 H261114 4.649 4.046 9.122 -0.0428 -0.7594 -1.1850 1514TIP3 OH261115 7.855 7.807 2.155 -0.2071 -0.0548 -0.6393 1514TIP3 H161116 7.812 7.889 2.178 0.0250 -0.2589 0.6022 1514TIP3 H261117 7.837 7.796 2.061 -0.0178 1.5205 -0.8855 1515TIP3 OH261118 6.934 10.942 13.171 0.4291 -0.5364 -0.4928 1515TIP3 H161119 6.919 10.865 13.116 -0.7911 0.5427 -1.7324 1515TIP3 H261120 6.849 10.984 13.177 0.6302 -0.3752 1.9220 1516TIP3 OH261121 10.623 3.799 2.098 -0.6379 -0.6989 0.3398 1516TIP3 H161122 10.682 3.737 2.053 0.0675 0.7305 -0.7874 1516TIP3 H261123 10.680 3.871 2.125 -1.8379 0.8139 -0.9250 1517TIP3 OH261124 1.494 4.748 10.396 0.0124 0.0271 -0.6935 1517TIP3 H161125 1.410 4.708 10.374 -0.1850 0.6229 -1.0489 1517TIP3 H261126 1.503 4.735 10.490 -0.3843 -0.2196 -0.6885 1518TIP3 OH261127 7.305 5.180 10.564 -0.2373 -0.0412 -0.0577 1518TIP3 H161128 7.276 5.159 10.652 1.0637 0.9525 0.6440 1518TIP3 H261129 7.270 5.110 10.509 0.4139 -1.6611 1.5142 1519TIP3 OH261130 1.004 4.743 3.450 -0.6667 -0.5817 -0.5506 1519TIP3 H161131 1.005 4.801 3.375 1.0596 -0.7631 -0.7144 1519TIP3 H261132 1.007 4.801 3.526 0.8212 -0.4092 -0.7099 1520TIP3 OH261133 3.075 11.158 9.251 -0.7484 0.1649 -0.1467 1520TIP3 H161134 3.167 11.166 9.279 -0.4596 1.4491 -1.3716 1520TIP3 H261135 3.025 11.165 9.332 0.1485 1.7721 0.3176 1521TIP3 OH261136 10.393 0.309 12.659 0.2276 0.3402 0.5049 1521TIP3 H161137 10.331 0.239 12.681 0.4850 -0.9040 -2.3367 1521TIP3 H261138 10.473 0.286 12.707 -0.4754 0.1920 1.6615 1522TIP3 OH261139 5.594 8.218 9.366 0.2391 -0.4195 -0.3375 1522TIP3 H161140 5.643 8.140 9.340 0.4184 0.0499 -1.4749 1522TIP3 H261141 5.523 8.224 9.302 0.0903 0.2263 -0.1210 1523TIP3 OH261142 7.174 1.232 11.307 -0.2164 -0.5103 -0.1614 1523TIP3 H161143 7.224 1.151 11.314 1.0795 0.1705 -1.1780 1523TIP3 H261144 7.110 1.214 11.237 0.1450 -0.6141 -0.4668 1524TIP3 OH261145 10.664 6.097 8.760 -0.5542 0.2811 -0.1451 1524TIP3 H161146 10.620 6.141 8.687 0.5221 0.2404 -0.8392 1524TIP3 H261147 10.617 6.127 8.838 -2.3853 -0.4588 -0.9008 1525TIP3 OH261148 6.258 2.378 12.046 -0.7862 -0.2467 -0.3584 1525TIP3 H161149 6.316 2.363 12.121 1.6294 1.5335 -1.7429 1525TIP3 H261150 6.245 2.473 12.045 -1.2535 -0.3063 -1.8511 1526TIP3 OH261151 5.045 9.800 13.454 -0.5945 -0.1702 -0.8003 1526TIP3 H161152 5.004 9.775 13.371 -1.0122 -0.9178 -0.3754 1526TIP3 H261153 5.135 9.768 13.447 0.0098 1.6086 -1.7972 1527TIP3 OH261154 8.521 11.401 0.122 -0.3459 -0.1708 0.2665 1527TIP3 H161155 8.589 11.337 0.143 1.3038 1.3650 -0.1256 1527TIP3 H261156 8.563 11.461 0.061 -1.4633 1.8793 1.3985 1528TIP3 OH261157 0.662 3.989 9.798 -0.3720 -0.3495 0.5506 1528TIP3 H161158 0.756 3.975 9.791 -0.3784 -0.5802 0.8763 1528TIP3 H261159 0.644 3.981 9.892 -0.2701 2.6355 0.9058 1529TIP3 OH261160 4.101 0.987 12.887 0.4910 0.1756 0.5754 1529TIP3 H161161 4.126 0.914 12.829 -0.8027 0.3406 -0.2238 1529TIP3 H261162 4.185 1.025 12.914 1.1670 -1.1281 0.3935 1530TIP3 OH261163 3.990 0.874 10.007 -0.5351 0.0607 0.4366 1530TIP3 H161164 3.908 0.873 9.958 -0.7483 -0.3005 0.7886 1530TIP3 H261165 3.986 0.794 10.060 -0.0193 0.1153 0.5586 1531TIP3 OH261166 1.685 2.712 11.696 0.4282 -0.1116 1.0744 1531TIP3 H161167 1.768 2.686 11.655 0.7510 4.9574 -2.3531 1531TIP3 H261168 1.708 2.790 11.747 -2.0311 0.7777 0.9239 1532TIP3 OH261169 8.446 0.504 10.875 -0.5229 0.0190 0.0056 1532TIP3 H161170 8.529 0.462 10.852 0.0977 1.2929 -0.1998 1532TIP3 H261171 8.409 0.447 10.943 1.0119 -0.0663 0.8349 1533TIP3 OH261172 2.923 2.414 10.529 0.0775 0.5455 0.4755 1533TIP3 H161173 2.992 2.481 10.533 -1.3561 2.0539 1.4518 1533TIP3 H261174 2.867 2.442 10.456 -0.1986 0.0328 0.4866 1534TIP3 OH261175 11.130 3.262 8.654 0.2327 0.7084 0.4640 1534TIP3 H161176 11.206 3.318 8.640 1.3682 -0.9677 -0.3121 1534TIP3 H261177 11.122 3.211 8.574 -0.7482 -0.2767 1.1586 1535TIP3 OH261178 10.073 8.614 1.469 -0.2477 0.4109 0.7376 1535TIP3 H161179 10.163 8.632 1.496 -0.5993 0.5284 1.8695 1535TIP3 H261180 10.067 8.648 1.379 1.1421 -0.6114 0.2207 1536TIP3 OH261181 7.522 1.948 8.327 -0.3241 -0.4027 -0.2031 1536TIP3 H161182 7.430 1.966 8.342 -0.3043 -0.9699 0.7175 1536TIP3 H261183 7.566 1.979 8.406 -0.0122 -2.1321 0.3608 1537TIP3 OH261184 11.216 8.697 9.632 -0.4525 -0.0775 -0.2091 1537TIP3 H161185 11.237 8.683 9.724 1.0703 2.1023 -0.1437 1537TIP3 H261186 11.187 8.611 9.601 -0.4148 -1.0130 2.1198 1538TIP3 OH261187 2.743 3.463 11.074 1.0831 -0.3197 -0.0718 1538TIP3 H161188 2.824 3.514 11.069 -0.4940 2.2513 -1.7636 1538TIP3 H261189 2.708 3.466 10.985 -0.8917 -1.3464 0.6109 1539TIP3 OH261190 2.578 1.069 9.499 0.0825 0.7163 -0.3424 1539TIP3 H161191 2.503 1.069 9.559 0.7189 -0.2313 0.4831 1539TIP3 H261192 2.609 0.979 9.499 0.6858 0.9099 -1.3700 1540TIP3 OH261193 0.381 9.691 0.060 -0.1082 -0.1372 0.7019 1540TIP3 H161194 0.467 9.658 0.036 -0.2008 -0.4716 0.8132 1540TIP3 H261195 0.328 9.682 -0.019 0.1274 0.6566 0.4530 1541TIP3 OH261196 8.907 7.789 9.829 0.2926 0.0142 -0.1893 1541TIP3 H161197 8.850 7.823 9.759 0.5675 -1.8243 -1.3620 1541TIP3 H261198 8.869 7.705 9.852 -0.1471 0.8435 2.3839 1542TIP3 OH261199 11.425 2.558 12.820 -0.4463 0.3477 0.2126 1542TIP3 H161200 11.483 2.542 12.746 0.0393 0.0557 0.6471 1542TIP3 H261201 11.408 2.471 12.858 0.1273 0.5819 1.0415 1543TIP3 OH261202 2.840 4.957 9.441 -0.5143 -0.4236 -0.4729 1543TIP3 H161203 2.935 4.954 9.430 -0.2849 -0.0168 1.1861 1543TIP3 H261204 2.819 5.050 9.436 -0.4922 -0.2810 1.4331 1544TIP3 OH261205 9.755 9.966 9.090 0.0420 0.2019 0.6111 1544TIP3 H161206 9.731 10.051 9.126 0.3778 0.1996 0.8419 1544TIP3 H261207 9.735 9.904 9.160 -0.7194 0.0226 0.2472 1545TIP3 OH261208 10.200 2.952 12.266 -0.4182 -0.6347 0.1215 1545TIP3 H161209 10.150 2.878 12.301 -1.8536 0.0996 -0.3112 1545TIP3 H261210 10.266 2.912 12.210 0.7859 -1.7487 2.1903 1546TIP3 OH261211 11.623 10.715 12.243 -0.3006 0.1315 0.6677 1546TIP3 H161212 11.546 10.768 12.224 -0.6730 -0.3142 0.9025 1546TIP3 H261213 11.695 10.761 12.201 -0.7172 0.4845 0.3322 1547TIP3 OH261214 1.432 8.608 11.079 0.0841 -0.2338 0.4092 1547TIP3 H161215 1.359 8.638 11.134 -1.3070 -0.4285 -1.2545 1547TIP3 H261216 1.394 8.540 11.024 1.3198 0.2425 -1.1003 1548TIP3 OH261217 3.588 1.157 12.949 0.2276 -0.3863 0.2949 1548TIP3 H161218 3.583 1.062 12.941 -1.3986 -0.3717 0.7147 1548TIP3 H261219 3.636 1.172 13.030 2.1262 -0.7889 -0.7029 1549TIP3 OH261220 6.562 5.444 10.135 -0.5221 0.0790 0.3276 1549TIP3 H161221 6.571 5.400 10.219 -1.3657 -0.6479 0.0525 1549TIP3 H261222 6.611 5.526 10.145 2.2307 -1.4556 0.4303 1550TIP3 OH261223 5.963 0.009 9.602 0.0451 -0.5479 0.1139 1550TIP3 H161224 6.020 -0.068 9.603 -1.8444 -2.0261 -0.7217 1550TIP3 H261225 6.008 0.072 9.658 1.0117 -2.7320 1.9451 1551TIP3 OH261226 6.053 8.857 13.427 0.4940 -0.3576 0.2567 1551TIP3 H161227 6.039 8.801 13.504 0.6255 -0.5698 0.1246 1551TIP3 H261228 6.083 8.940 13.464 0.4379 -0.4192 0.4441 1552TIP3 OH261229 4.425 0.307 9.632 -0.1467 0.6618 -0.5598 1552TIP3 H161230 4.331 0.328 9.633 -0.1287 0.8203 1.2034 1552TIP3 H261231 4.468 0.392 9.643 0.1791 0.4914 -0.5107 1553TIP3 OH261232 4.991 0.968 11.995 -0.0683 0.5953 0.0650 1553TIP3 H161233 5.040 0.984 11.914 -2.7376 2.9843 -1.2146 1553TIP3 H261234 5.055 0.986 12.064 1.5689 1.0927 -1.4822 1554TIP3 OH261235 7.996 6.547 11.349 0.0016 0.2716 0.3220 1554TIP3 H161236 7.944 6.542 11.428 2.3884 0.1705 2.0105 1554TIP3 H261237 8.025 6.457 11.333 1.2519 0.5837 0.6494 1555TIP3 OH261238 8.694 0.860 8.583 -0.0993 0.1806 0.2058 1555TIP3 H161239 8.690 0.860 8.488 0.6927 -0.3274 0.1632 1555TIP3 H261240 8.664 0.773 8.609 -0.3790 0.3400 0.4255 1556TIP3 OH261241 1.676 1.160 10.616 0.1135 0.1283 -0.1180 1556TIP3 H161242 1.608 1.096 10.594 0.3561 0.0769 -0.7694 1556TIP3 H261243 1.633 1.223 10.673 -0.2392 -0.3980 0.2018 1557TIP3 OH261244 11.370 2.264 9.610 0.0507 0.0247 -0.1749 1557TIP3 H161245 11.311 2.332 9.576 -0.2583 -0.7211 -1.1635 1557TIP3 H261246 11.323 2.182 9.595 0.9123 -0.5055 -0.0400 1558TIP3 OH261247 10.551 3.821 10.585 -0.2804 -0.1457 -0.0206 1558TIP3 H161248 10.462 3.813 10.620 -1.4526 0.7232 -2.5452 1558TIP3 H261249 10.601 3.754 10.631 -2.3483 -0.9814 1.1490 1559TIP3 OH261250 11.590 4.480 11.867 0.1157 0.4365 -0.0120 1559TIP3 H161251 11.653 4.520 11.928 0.7085 0.9938 -0.9627 1559TIP3 H261252 11.507 4.524 11.887 0.6374 1.7762 -0.6408 1560TIP3 OH261253 1.434 7.446 12.667 -0.0132 -0.6218 0.2853 1560TIP3 H161254 1.375 7.501 12.615 -1.6548 -1.7661 0.8413 1560TIP3 H261255 1.486 7.399 12.602 -0.7595 -0.6818 -0.2844 1561TIP3 OH261256 10.967 7.595 11.285 -0.0226 0.1658 0.2182 1561TIP3 H161257 10.931 7.573 11.199 2.2433 -0.2276 -0.7048 1561TIP3 H261258 11.062 7.597 11.272 0.5335 -1.4085 3.0334 1562TIP3 OH261259 8.581 1.577 0.155 0.3583 -0.1326 -1.0238 1562TIP3 H161260 8.607 1.492 0.190 -1.4155 -0.4634 -0.3725 1562TIP3 H261261 8.662 1.628 0.151 1.1872 -1.3028 0.1418 1563TIP3 OH261262 7.062 10.386 11.844 0.4007 0.1978 -0.2697 1563TIP3 H161263 7.080 10.293 11.856 -1.1842 -0.3492 -1.7737 1563TIP3 H261264 6.986 10.404 11.900 0.1160 0.3466 -0.6955 1564TIP3 OH261265 1.325 6.362 9.453 0.0603 0.1006 0.4228 1564TIP3 H161266 1.330 6.286 9.396 -0.0090 -1.1297 1.9849 1564TIP3 H261267 1.269 6.424 9.406 -0.2064 -0.9663 -0.7074 1565TIP3 OH261268 5.127 5.921 10.279 0.2151 -0.2352 -0.4184 1565TIP3 H161269 5.080 5.928 10.362 1.1468 -0.6469 0.1555 1565TIP3 H261270 5.058 5.915 10.213 -0.5367 0.2423 0.3076 1566TIP3 OH261271 6.365 11.114 11.393 -0.1231 0.0316 -0.1547 1566TIP3 H161272 6.314 11.040 11.426 0.0903 0.0445 0.2090 1566TIP3 H261273 6.301 11.167 11.345 -0.4972 0.1316 0.4276 1567TIP3 OH261274 11.298 1.043 13.097 0.3100 -0.1147 0.1942 1567TIP3 H161275 11.373 0.985 13.113 -0.6799 -0.8426 2.8960 1567TIP3 H261276 11.335 1.131 13.094 1.5093 -0.6273 -1.0196 1568TIP3 OH261277 4.847 4.056 11.654 0.2459 -0.0645 0.2482 1568TIP3 H161278 4.871 4.119 11.722 -3.0984 1.3507 0.3357 1568TIP3 H261279 4.835 4.109 11.575 0.5877 -1.1260 -0.5382 1569TIP3 OH261280 7.056 0.410 8.806 0.0297 -0.3319 0.5557 1569TIP3 H161281 7.061 0.317 8.786 1.9864 -0.5491 1.7728 1569TIP3 H261282 7.093 0.454 8.730 -1.5593 -0.4620 -0.3285 1570TIP3 OH261283 0.780 10.891 2.352 -0.3144 0.1283 -0.0689 1570TIP3 H161284 0.814 10.801 2.347 -3.2310 -1.2107 1.4465 1570TIP3 H261285 0.826 10.930 2.426 0.9606 -0.1003 -0.7205 1571TIP3 OH261286 8.376 1.945 10.522 -0.6148 -0.2456 0.0292 1571TIP3 H161287 8.315 2.016 10.500 -0.7297 -0.3970 -0.1396 1571TIP3 H261288 8.462 1.983 10.504 -0.6780 -0.1610 -0.0978 1572TIP3 OH261289 8.028 4.017 0.909 0.2893 0.6030 0.3900 1572TIP3 H161290 8.121 4.025 0.930 0.4466 -0.3602 0.1037 1572TIP3 H261291 7.997 3.943 0.961 -0.0725 0.2595 -0.2967 1573TIP3 OH261292 9.089 2.558 0.620 -0.4039 -0.1989 -0.3938 1573TIP3 H161293 9.100 2.563 0.525 -2.1236 -2.3760 -0.7964 1573TIP3 H261294 9.001 2.594 0.635 0.2514 1.0819 0.5427 1574TIP3 OH261295 9.154 9.748 1.483 -0.3488 0.5017 0.2568 1574TIP3 H161296 9.096 9.793 1.545 -0.1896 -0.2940 0.9948 1574TIP3 H261297 9.099 9.729 1.408 -1.4013 -1.3274 1.4295 1575TIP3 OH261298 10.983 11.161 8.668 -0.3093 -0.3143 0.0712 1575TIP3 H161299 10.919 11.127 8.731 0.2755 -1.7946 -0.0733 1575TIP3 H261300 11.029 11.082 8.637 0.2965 0.5193 -1.2237 1576TIP3 OH261301 9.446 1.969 9.932 -0.6483 0.0841 0.0779 1576TIP3 H161302 9.482 1.880 9.925 0.1947 0.4295 -0.0721 1576TIP3 H261303 9.441 1.985 10.026 -1.6340 -0.4387 0.1322 1577TIP3 OH261304 2.275 9.819 10.227 0.1002 -0.9773 0.5699 1577TIP3 H161305 2.284 9.852 10.138 -0.0713 -1.7987 0.2386 1577TIP3 H261306 2.187 9.845 10.254 -0.3065 -1.7580 0.0448 1578TIP3 OH261307 7.177 2.338 11.173 -0.3991 -0.6348 -0.2082 1578TIP3 H161308 7.243 2.338 11.243 -1.1162 -0.1778 0.4849 1578TIP3 H261309 7.220 2.294 11.100 0.0847 -1.9071 0.8009 1579TIP3 OH261310 4.460 8.841 12.881 -0.0198 -0.9175 -0.0996 1579TIP3 H161311 4.544 8.806 12.852 -0.6082 -1.9916 -0.5450 1579TIP3 H261312 4.396 8.776 12.854 -1.2313 0.7472 -1.4923 1580TIP3 OH261313 4.550 3.502 8.887 0.0142 0.3511 -0.0079 1580TIP3 H161314 4.564 3.418 8.930 2.8466 0.8015 0.1552 1580TIP3 H261315 4.478 3.542 8.936 0.9047 -0.5538 2.1943 1581TIP3 OH261316 8.453 8.977 8.422 0.2931 0.4478 1.0802 1581TIP3 H161317 8.525 9.017 8.373 0.1394 1.3636 1.5746 1581TIP3 H261318 8.407 9.051 8.461 -0.4454 -0.1787 1.4270 1582TIP3 OH261319 4.590 0.315 13.492 0.1997 0.3157 -0.9276 1582TIP3 H161320 4.634 0.230 13.495 0.7489 0.6292 0.7981 1582TIP3 H261321 4.500 0.295 13.519 0.6250 0.4225 0.6683 1583TIP3 OH261322 10.375 4.448 10.047 0.0195 0.2362 0.2606 1583TIP3 H161323 10.374 4.354 10.062 -1.9825 0.2785 0.6842 1583TIP3 H261324 10.346 4.486 10.129 1.2920 1.2923 0.2630 1584TIP3 OH261325 9.109 3.461 9.130 -0.2819 -0.3571 -0.1161 1584TIP3 H161326 9.069 3.548 9.122 0.1333 -0.1110 0.4126 1584TIP3 H261327 9.177 3.459 9.062 2.3170 1.2095 2.2174 1585TIP3 OH261328 7.903 10.080 9.859 -0.4088 -0.2806 -1.0418 1585TIP3 H161329 7.827 10.073 9.802 -0.6820 -0.3735 -0.6662 1585TIP3 H261330 7.891 10.011 9.924 1.1175 -1.8035 -2.2710 1586TIP3 OH261331 5.430 1.306 10.245 0.1224 -0.2249 -0.0479 1586TIP3 H161332 5.391 1.380 10.292 0.6594 0.0934 -0.0845 1586TIP3 H261333 5.405 1.319 10.154 -2.9163 -2.1161 0.3847 1587TIP3 OH261334 2.518 2.411 3.303 -0.6617 0.2486 0.1328 1587TIP3 H161335 2.599 2.394 3.353 -0.9781 -2.3439 -0.1124 1587TIP3 H261336 2.499 2.328 3.259 -3.2522 0.9092 -0.1520 1588TIP3 OH261337 3.269 1.794 1.498 -0.7409 0.2548 -0.4394 1588TIP3 H161338 3.307 1.794 1.410 -0.9321 0.7280 -0.5268 1588TIP3 H261339 3.326 1.853 1.548 -0.5217 -0.1603 -0.1929 1589TIP3 OH261340 8.595 5.414 9.499 0.4389 -0.1440 -0.1854 1589TIP3 H161341 8.531 5.472 9.459 -0.1933 0.3093 1.3867 1589TIP3 H261342 8.544 5.363 9.562 1.3903 -0.7767 0.0933 1590TIP3 OH261343 10.379 10.301 12.388 -0.2728 -0.1194 -0.4773 1590TIP3 H161344 10.457 10.335 12.344 -1.7862 2.7838 -1.2065 1590TIP3 H261345 10.405 10.292 12.480 0.9271 0.8644 -0.6944 1591TIP3 OH261346 10.090 9.698 10.932 0.3403 0.3441 -0.4811 1591TIP3 H161347 10.135 9.627 10.885 -0.8680 -0.8057 0.0300 1591TIP3 H261348 10.155 9.768 10.936 1.7162 -0.8515 -0.7043 1592TIP3 OH261349 7.043 0.961 10.289 -0.6724 -0.4472 -0.2629 1592TIP3 H161350 7.011 0.877 10.257 -0.0336 -0.6654 -0.3403 1592TIP3 H261351 7.012 1.025 10.224 -0.3005 -0.7505 -0.7392 1593TIP3 OH261352 1.454 10.541 10.670 -0.7108 -0.7998 -0.3153 1593TIP3 H161353 1.549 10.533 10.676 -0.3695 1.5934 -1.4177 1593TIP3 H261354 1.427 10.574 10.756 -0.0885 1.4374 -0.9051 1594TIP3 OH261355 9.770 4.901 8.765 0.3050 -0.6055 0.1893 1594TIP3 H161356 9.699 4.837 8.768 -0.4419 0.1438 -0.8734 1594TIP3 H261357 9.802 4.899 8.675 -0.2376 1.0203 -0.0798 1595TIP3 OH261358 3.577 0.743 13.342 0.4472 -0.2179 0.0213 1595TIP3 H161359 3.518 0.739 13.267 -0.1020 -1.1554 0.4912 1595TIP3 H261360 3.658 0.702 13.311 -0.1741 -1.6935 0.2781 1596TIP3 OH261361 5.068 10.434 10.424 0.0264 -0.5370 0.3002 1596TIP3 H161362 4.994 10.459 10.480 0.1584 -1.1765 0.7693 1596TIP3 H261363 5.129 10.508 10.430 -1.1878 0.6755 -1.2512 1597TIP3 OH261364 1.898 8.512 13.120 -0.2722 -0.1794 -0.3991 1597TIP3 H161365 1.887 8.451 13.193 -1.5878 1.0077 0.4456 1597TIP3 H261366 1.808 8.532 13.091 0.1957 0.0205 -1.8039 1598TIP3 OH261367 4.592 2.388 13.369 -0.2450 -0.5835 0.6560 1598TIP3 H161368 4.669 2.352 13.414 0.7926 -0.3960 -0.8934 1598TIP3 H261369 4.584 2.336 13.290 -1.9294 -0.7874 0.9136 1599TIP3 OH261370 8.332 9.201 12.186 -1.1547 0.1239 -0.2768 1599TIP3 H161371 8.374 9.284 12.165 0.4118 -0.5980 -0.1680 1599TIP3 H261372 8.310 9.208 12.279 0.9714 -0.3415 0.3231 1600TIP3 OH261373 5.851 0.070 10.554 -0.7542 -0.2166 0.1794 1600TIP3 H161374 5.760 0.051 10.532 -0.4226 -1.1808 -0.4117 1600TIP3 H261375 5.871 0.010 10.626 0.0189 -1.5235 -1.0746 1601TIP3 OH261376 10.335 8.156 10.619 0.0518 -0.0334 0.6169 1601TIP3 H161377 10.353 8.063 10.636 1.5024 0.2014 0.4986 1601TIP3 H261378 10.240 8.160 10.606 -0.0183 -1.5243 0.4713 1602TIP3 OH261379 10.138 9.798 12.586 0.2024 0.5503 1.0449 1602TIP3 H161380 10.221 9.768 12.622 0.5441 -1.9593 -1.5047 1602TIP3 H261381 10.155 9.889 12.559 1.6576 0.5266 1.7852 1603TIP3 OH261382 5.603 11.383 10.497 -0.0126 -0.0763 0.0613 1603TIP3 H161383 5.555 11.305 10.525 -0.6210 0.2231 -0.1229 1603TIP3 H261384 5.600 11.381 10.402 0.5585 -0.1831 0.0421 1604TIP3 OH261385 8.609 4.837 8.842 -0.4168 0.1373 -0.6932 1604TIP3 H161386 8.568 4.792 8.767 -0.6252 -0.2951 -0.3266 1604TIP3 H261387 8.549 4.819 8.915 -1.1344 1.9977 -0.7766 1605TIP3 OH261388 1.479 8.125 12.790 0.0116 0.6548 0.2693 1605TIP3 H161389 1.441 8.198 12.742 0.8321 2.2498 1.9300 1605TIP3 H261390 1.558 8.102 12.741 0.4501 1.7592 0.4443 1606TIP3 OH261391 6.559 9.952 9.159 -0.9765 0.6265 -0.1232 1606TIP3 H161392 6.559 9.933 9.253 -2.7521 0.8454 -0.0415 1606TIP3 H261393 6.647 9.926 9.130 -1.3507 -2.3883 1.0215 1607TIP3 OH261394 7.274 2.395 4.262 0.1498 0.1274 0.5106 1607TIP3 H161395 7.209 2.409 4.330 -0.3951 2.5673 -0.4132 1607TIP3 H261396 7.296 2.483 4.231 0.6653 -0.8515 -2.1848 1608TIP3 OH261397 9.157 8.308 11.886 -0.3803 -0.1967 -0.2569 1608TIP3 H161398 9.123 8.359 11.959 0.6359 -0.4247 0.3914 1608TIP3 H261399 9.246 8.341 11.872 -0.9431 0.6836 -2.1942 1609TIP3 OH261400 8.562 1.357 12.322 0.0727 0.7760 0.6266 1609TIP3 H161401 8.614 1.322 12.250 -1.1892 0.5957 -0.2261 1609TIP3 H261402 8.622 1.360 12.396 1.2358 0.4134 -0.2810 1610TIP3 OH261403 1.116 7.274 9.764 -0.1607 0.2788 0.4047 1610TIP3 H161404 1.059 7.303 9.835 -3.0167 -0.8791 -1.2186 1610TIP3 H261405 1.139 7.354 9.717 0.1453 0.8413 1.4930 1611TIP3 OH261406 7.938 5.160 0.231 -0.4126 0.0530 -0.4412 1611TIP3 H161407 8.007 5.198 0.176 -0.6128 0.9778 -0.0642 1611TIP3 H261408 7.930 5.220 0.305 -0.1753 -1.1493 0.5983 1612TIP3 OH261409 4.660 10.603 13.524 -0.5721 0.4476 -0.3438 1612TIP3 H161410 4.698 10.581 13.439 -1.7034 0.1072 -0.7779 1612TIP3 H261411 4.598 10.674 13.505 0.2656 1.4082 0.4455 1613TIP3 OH261412 7.919 10.655 10.207 0.1743 0.2300 0.1187 1613TIP3 H161413 7.963 10.683 10.127 -0.8965 0.2565 -0.4850 1613TIP3 H261414 7.959 10.707 10.276 2.3759 -1.0576 -0.0909 1614TIP3 OH261415 6.630 2.341 12.094 -0.6927 0.1084 -0.8021 1614TIP3 H161416 6.571 2.310 12.163 1.0648 2.1324 1.8045 1614TIP3 H261417 6.696 2.272 12.086 -0.0874 0.4891 0.6662 1615TIP3 OH261418 10.391 4.785 9.366 0.5309 -0.2431 0.0647 1615TIP3 H161419 10.303 4.821 9.375 0.5558 -0.4762 1.4478 1615TIP3 H261420 10.442 4.829 9.433 1.5212 -0.0240 -0.8038 1616TIP3 OH261421 2.067 3.817 11.191 0.3982 -0.2651 0.3212 1616TIP3 H161422 2.078 3.848 11.281 2.6099 -2.8837 1.0952 1616TIP3 H261423 2.012 3.739 11.200 -0.3581 0.1217 -0.7874 1617TIP3 OH261424 7.974 3.259 12.470 -0.4772 1.1740 -0.0200 1617TIP3 H161425 8.010 3.212 12.546 1.0625 3.1025 0.5022 1617TIP3 H261426 7.916 3.325 12.508 -1.2953 0.8417 -0.6583 1618TIP3 OH261427 2.932 0.594 0.225 0.6240 0.0627 -0.5508 1618TIP3 H161428 2.936 0.689 0.236 1.0256 0.1198 -1.1569 1618TIP3 H261429 2.967 0.578 0.137 -2.1994 -0.3756 -1.7285 1619TIP3 OH261430 2.587 10.367 12.966 0.4122 0.1712 -0.1393 1619TIP3 H161431 2.596 10.353 12.872 -1.4338 1.9229 -0.6438 1619TIP3 H261432 2.598 10.280 13.005 -0.3623 -0.8548 -2.1092 1620TIP3 OH261433 2.631 3.325 1.548 0.5588 -0.6233 0.2624 1620TIP3 H161434 2.569 3.254 1.529 0.9620 -0.9132 0.0324 1620TIP3 H261435 2.713 3.281 1.568 0.4266 -0.2965 1.7062 1621TIP3 OH261436 11.375 6.145 0.511 -0.7729 0.1220 0.0968 1621TIP3 H161437 11.359 6.140 0.605 0.0423 -1.1081 0.1950 1621TIP3 H261438 11.449 6.206 0.503 0.3320 -1.1394 0.4317 1622TIP3 OH261439 2.908 9.643 0.382 -0.0401 0.5138 -0.1560 1622TIP3 H161440 2.823 9.607 0.407 0.4028 0.1742 0.9268 1622TIP3 H261441 2.971 9.598 0.438 0.7808 1.2912 -0.4195 1623TIP3 OH261442 11.566 8.186 10.208 -0.5042 -0.4690 0.0470 1623TIP3 H161443 11.596 8.143 10.127 0.0252 2.4691 -1.4348 1623TIP3 H261444 11.623 8.151 10.276 -0.1588 -2.1178 -1.0347 1624TIP3 OH261445 8.716 6.982 12.952 -0.2310 0.0227 -0.3831 1624TIP3 H161446 8.781 7.004 13.019 0.4046 -2.4739 -0.0960 1624TIP3 H261447 8.648 7.049 12.963 1.2557 1.4533 0.7199 1625TIP3 OH261448 9.313 3.587 9.905 -0.0673 -0.1229 0.2402 1625TIP3 H161449 9.322 3.558 9.814 -0.6631 -1.6086 0.6195 1625TIP3 H261450 9.354 3.673 9.907 0.6697 -0.4038 -1.2583 1626TIP3 OH261451 9.605 11.144 10.318 -0.0072 -0.1492 0.6449 1626TIP3 H161452 9.677 11.108 10.267 0.8463 1.7509 0.4150 1626TIP3 H261453 9.551 11.068 10.340 0.9143 -1.3523 -0.9761 1627TIP3 OH261454 3.802 11.027 11.691 -0.0597 0.1857 -0.7537 1627TIP3 H161455 3.816 11.100 11.630 -2.1374 1.8374 0.5698 1627TIP3 H261456 3.866 11.042 11.760 0.4007 -0.0399 -1.1218 1628TIP3 OH261457 6.737 5.075 13.202 -0.1569 0.1793 -0.1517 1628TIP3 H161458 6.648 5.081 13.166 -0.2229 0.5240 0.0718 1628TIP3 H261459 6.789 5.133 13.146 -0.0943 0.0621 -0.2151 1629TIP3 OH261460 8.519 0.030 8.221 0.3753 0.4232 0.0756 1629TIP3 H161461 8.435 0.039 8.176 1.3657 1.6854 -1.6210 1629TIP3 H261462 8.521 -0.062 8.249 -1.3614 0.2502 -0.2481 1630TIP3 OH261463 0.941 10.354 11.605 -0.1361 0.3313 0.1328 1630TIP3 H161464 0.860 10.385 11.646 0.4454 0.5509 1.1596 1630TIP3 H261465 1.007 10.417 11.634 0.3427 0.3559 -0.9853 1631TIP3 OH261466 4.184 11.195 10.673 0.5886 0.2942 0.3973 1631TIP3 H161467 4.132 11.145 10.609 -0.2209 0.3858 0.9706 1631TIP3 H261468 4.228 11.128 10.725 2.6082 0.2119 -1.2980 1632TIP3 OH261469 9.829 0.106 0.736 -0.0309 0.3834 0.7797 1632TIP3 H161470 9.806 0.097 0.643 0.1133 -1.8269 0.9000 1632TIP3 H261471 9.844 0.200 0.748 1.0799 0.6032 -1.7047 1633TIP3 OH261472 11.491 2.710 11.591 -0.4207 0.4634 -0.0962 1633TIP3 H161473 11.404 2.671 11.586 -0.1366 -0.0347 -1.8572 1633TIP3 H261474 11.477 2.796 11.630 -1.7251 0.4655 -0.5209 1634TIP3 OH261475 6.636 2.350 8.837 -0.0535 -0.2210 -0.1435 1634TIP3 H161476 6.546 2.330 8.810 -0.4946 0.8913 0.4235 1634TIP3 H261477 6.654 2.435 8.798 0.8887 -0.5838 -0.5154 1635TIP3 OH261478 10.496 7.757 3.951 -0.2087 0.4330 0.3469 1635TIP3 H161479 10.560 7.727 3.887 -0.8665 -0.8440 0.2498 1635TIP3 H261480 10.477 7.847 3.926 1.8766 1.0107 0.6640 1636TIP3 OH261481 7.051 2.536 11.518 0.5266 0.3819 -0.0224 1636TIP3 H161482 7.047 2.626 11.486 0.1603 0.4168 0.1099 1636TIP3 H261483 7.141 2.525 11.548 1.1224 0.0830 -1.7905 1637TIP3 OH261484 9.933 8.379 12.572 0.0650 0.4149 0.3799 1637TIP3 H161485 10.009 8.435 12.555 0.2252 1.0402 2.8556 1637TIP3 H261486 9.883 8.381 12.489 1.8377 1.3707 -0.7212 1638TIP3 OH261487 9.424 10.813 10.392 0.5668 -0.7453 -0.2002 1638TIP3 H161488 9.402 10.903 10.417 0.3479 -0.8688 0.0568 1638TIP3 H261489 9.369 10.758 10.448 -1.8159 -1.0601 -2.6498 1639TIP3 OH261490 5.113 3.301 10.792 0.3913 -0.3314 -0.3689 1639TIP3 H161491 5.170 3.362 10.840 -0.6633 -0.5539 1.2493 1639TIP3 H261492 5.120 3.329 10.700 2.1292 0.4022 -0.0573 1640TIP3 OH261493 4.195 10.945 10.774 -0.1200 0.2603 0.1509 1640TIP3 H161494 4.198 10.853 10.749 2.6984 -0.3579 2.3186 1640TIP3 H261495 4.122 10.951 10.836 -0.3734 -0.4746 -0.0685 1641TIP3 OH261496 0.876 8.446 0.379 -0.2003 0.2230 -0.3132 1641TIP3 H161497 0.922 8.513 0.328 -0.6824 0.2497 -0.7212 1641TIP3 H261498 0.909 8.457 0.468 -0.1330 0.8865 -0.4130 1642TIP3 OH261499 1.567 3.117 9.425 -0.3461 -0.2743 -0.1798 1642TIP3 H161500 1.518 3.035 9.418 -1.9534 0.6342 -0.0648 1642TIP3 H261501 1.581 3.145 9.335 -1.1346 0.0775 -0.1979 1643TIP3 OH261502 6.497 1.590 11.429 0.0706 0.6335 0.6823 1643TIP3 H161503 6.541 1.626 11.507 1.7274 2.6086 -1.0324 1643TIP3 H261504 6.440 1.660 11.399 0.1763 0.2740 -0.3986 1644TIP3 OH261505 7.593 11.396 9.412 0.3178 -0.0206 0.5145 1644TIP3 H161506 7.571 11.343 9.489 1.8412 -0.5288 0.6381 1644TIP3 H261507 7.648 11.339 9.359 -0.6340 0.3635 -0.9282 1645TIP3 OH261508 7.540 2.211 12.024 0.0036 -0.0103 -0.0176 1645TIP3 H161509 7.616 2.165 11.987 -1.1046 -2.1678 0.1914 1645TIP3 H261510 7.465 2.167 11.985 -1.1569 0.6381 1.4038 1646TIP3 OH261511 9.927 1.619 8.810 -0.4014 -0.3685 0.6337 1646TIP3 H161512 10.020 1.599 8.798 -0.6847 -0.6139 -1.4592 1646TIP3 H261513 9.921 1.714 8.800 -0.2677 -0.2325 1.7300 1647TIP3 OH261514 7.133 0.719 12.179 0.4072 -0.5120 -1.0671 1647TIP3 H161515 7.067 0.657 12.147 0.4306 -0.0135 -2.1375 1647TIP3 H261516 7.084 0.798 12.202 0.4481 -0.7099 -0.2704 1648TIP3 OH261517 0.645 0.900 1.181 0.6170 0.4044 -0.2199 1648TIP3 H161518 0.559 0.906 1.222 0.9307 -3.6212 1.4759 1648TIP3 H261519 0.626 0.885 1.088 -0.7532 -2.3626 0.4053 1649TIP3 OH261520 3.405 6.328 9.739 -0.5028 0.0399 -0.4993 1649TIP3 H161521 3.353 6.273 9.798 1.5714 -1.4417 0.0585 1649TIP3 H261522 3.349 6.341 9.663 -2.7977 0.9827 1.2187 1650TIP3 OH261523 11.601 2.731 8.345 -0.3271 -0.3496 -0.4658 1650TIP3 H161524 11.557 2.814 8.326 -0.7079 -0.1339 1.2389 1650TIP3 H261525 11.548 2.665 8.301 -1.3577 0.0899 0.0912 1651TIP3 OH261526 6.578 7.758 2.315 0.0964 0.3087 -0.3789 1651TIP3 H161527 6.511 7.777 2.250 -0.0547 0.9686 -0.0384 1651TIP3 H261528 6.608 7.845 2.345 0.6611 0.0196 -0.0864 1652TIP3 OH261529 4.547 5.393 12.590 0.2327 -0.2903 -0.2039 1652TIP3 H161530 4.503 5.448 12.525 1.9183 -0.4928 -1.6023 1652TIP3 H261531 4.607 5.453 12.635 1.3001 -0.7301 -0.9988 1653TIP3 OH261532 8.740 1.003 13.212 0.0444 0.1445 0.8727 1653TIP3 H161533 8.652 1.002 13.251 0.4463 1.7338 1.9323 1653TIP3 H261534 8.733 1.068 13.141 0.1844 -0.2519 0.4945 1654TIP3 OH261535 7.493 3.274 0.365 -0.0253 0.0342 0.6759 1654TIP3 H161536 7.512 3.367 0.370 -2.7019 0.7291 -0.4280 1654TIP3 H261537 7.544 3.235 0.436 1.0611 2.3174 1.2403 1655TIP3 OH261538 0.793 5.440 3.971 0.1287 0.2131 0.8180 1655TIP3 H161539 0.772 5.354 4.007 0.3279 0.5903 1.8702 1655TIP3 H261540 0.711 5.471 3.932 0.4743 -1.1715 -1.1595 1656TIP3 OH261541 7.984 2.975 12.968 0.2946 -0.1185 0.1499 1656TIP3 H161542 7.999 2.966 13.063 -1.4536 1.6941 0.6691 1656TIP3 H261543 8.034 2.903 12.929 1.3543 -0.7061 2.4126 1657TIP3 OH261544 0.418 11.229 10.040 -0.6986 0.0615 0.2829 1657TIP3 H161545 0.424 11.324 10.048 1.1429 0.0756 -0.9004 1657TIP3 H261546 0.371 11.215 9.958 -0.0768 -0.0351 -0.0609 1658TIP3 OH261547 9.882 10.382 9.677 -0.4203 0.1000 -0.3069 1658TIP3 H161548 9.974 10.399 9.698 -0.8576 0.1446 1.8131 1658TIP3 H261549 9.834 10.445 9.730 -1.7014 0.1383 -1.4525 1659TIP3 OH261550 6.581 10.240 8.342 0.7516 -0.2318 -0.0756 1659TIP3 H161551 6.492 10.270 8.360 0.6102 0.6803 -1.9965 1659TIP3 H261552 6.631 10.321 8.332 1.6125 -0.7338 0.1451 1660TIP3 OH261553 4.588 4.247 11.949 -0.2713 -0.2537 0.6634 1660TIP3 H161554 4.559 4.160 11.978 -0.1732 -0.8576 -0.9122 1660TIP3 H261555 4.657 4.271 12.010 0.6630 -1.9169 0.3266 1661TIP3 OH261556 4.200 3.248 11.333 0.7050 0.2415 0.1093 1661TIP3 H161557 4.213 3.174 11.391 1.0235 -1.4641 -2.0039 1661TIP3 H261558 4.234 3.323 11.381 3.0109 -1.4272 1.2435 1662TIP3 OH261559 4.443 7.231 12.076 0.1977 0.1098 -0.1270 1662TIP3 H161560 4.396 7.245 12.159 0.7911 0.4760 0.1514 1662TIP3 H261561 4.441 7.136 12.064 -0.4499 0.1049 -0.0229 1663TIP3 OH261562 3.182 4.342 3.554 -0.1033 -0.6299 0.1615 1663TIP3 H161563 3.237 4.406 3.600 -1.7319 0.5909 0.4782 1663TIP3 H261564 3.239 4.307 3.486 1.0738 0.6306 0.4428 1664TIP3 OH261565 9.205 0.156 10.840 0.0165 0.2661 0.3076 1664TIP3 H161566 9.258 0.124 10.913 -1.7108 0.7154 1.8281 1664TIP3 H261567 9.167 0.077 10.802 -0.7330 0.1718 1.2399 1665TIP3 OH261568 2.762 2.509 10.328 0.3257 -0.1293 -0.8166 1665TIP3 H161569 2.710 2.587 10.313 -1.4545 -1.1816 -0.4379 1665TIP3 H261570 2.762 2.463 10.244 0.1754 -0.4059 -0.6652 1666TIP3 OH261571 8.307 10.152 3.125 -0.4058 0.1483 -0.0334 1666TIP3 H161572 8.264 10.097 3.059 -1.8995 -0.8812 1.6735 1666TIP3 H261573 8.386 10.103 3.149 -0.6313 -0.2127 -0.0174 1667TIP3 OH261574 1.918 9.328 10.622 0.0315 0.6346 0.2653 1667TIP3 H161575 1.918 9.234 10.605 -0.1507 0.4838 1.0295 1667TIP3 H261576 1.866 9.365 10.551 -0.8651 0.0202 0.5757 1668TIP3 OH261577 2.288 5.247 9.652 0.0528 0.7156 0.1569 1668TIP3 H161578 2.317 5.257 9.562 -0.9252 -1.2502 -0.4306 1668TIP3 H261579 2.333 5.316 9.700 2.4669 0.3311 -1.4000 1669TIP3 OH261580 6.753 8.011 11.388 -0.3885 0.1921 -0.1508 1669TIP3 H161581 6.824 8.055 11.436 0.0880 0.7846 -1.3557 1669TIP3 H261582 6.779 8.017 11.297 -0.8173 -1.7515 -0.4332 1670TIP3 OH261583 0.133 7.002 0.945 -0.3668 0.1813 -0.2437 1670TIP3 H161584 0.112 6.913 0.919 2.0275 -0.5787 0.1768 1670TIP3 H261585 0.056 7.032 0.993 -0.7076 -2.2045 0.8445 1671TIP3 OH261586 2.658 5.250 1.572 -0.6556 0.0707 0.0854 1671TIP3 H161587 2.695 5.220 1.655 -3.0371 -2.2573 0.4544 1671TIP3 H261588 2.716 5.212 1.505 -0.5010 -0.7244 0.6574 1672TIP3 OH261589 10.247 0.319 4.175 0.4079 -0.2233 -0.5015 1672TIP3 H161590 10.240 0.231 4.211 -0.1568 0.7446 1.9413 1672TIP3 H261591 10.340 0.329 4.155 0.3065 -1.7330 -1.9259 1673TIP3 OH261592 11.330 8.234 2.469 0.1330 0.4133 -0.2419 1673TIP3 H161593 11.307 8.321 2.500 0.3104 0.5888 -0.5966 1673TIP3 H261594 11.410 8.211 2.516 1.5877 1.5405 -2.0671 1674TIP3 OH261595 8.697 1.346 12.574 -0.0045 0.7078 -0.0571 1674TIP3 H161596 8.737 1.433 12.568 -0.1483 0.8460 0.9017 1674TIP3 H261597 8.721 1.314 12.661 1.2815 -0.8377 -0.9361 1675TIP3 OH261598 7.549 1.182 8.632 -0.5791 0.2678 0.1825 1675TIP3 H161599 7.470 1.183 8.578 -0.6062 0.1343 0.2196 1675TIP3 H261600 7.515 1.184 8.722 -0.5341 2.7038 0.2213 1676TIP3 OH261601 6.039 4.634 11.425 0.3185 -0.2527 -0.6070 1676TIP3 H161602 6.084 4.715 11.401 0.8664 -0.3044 0.1927 1676TIP3 H261603 6.103 4.586 11.479 -0.7899 -0.1984 0.8033 1677TIP3 OH261604 7.464 5.869 13.415 -0.1597 -0.2007 0.6574 1677TIP3 H161605 7.498 5.828 13.336 -0.0504 0.7686 0.1803 1677TIP3 H261606 7.537 5.866 13.477 -0.1257 -0.6309 0.5972 1678TIP3 OH261607 6.920 9.738 10.973 0.1616 -0.5179 0.3814 1678TIP3 H161608 6.929 9.798 10.898 -0.6591 0.8010 1.2939 1678TIP3 H261609 6.959 9.786 11.046 0.8057 -1.7223 0.8410 1679TIP3 OH261610 9.123 9.560 12.718 -0.3114 0.1930 0.2068 1679TIP3 H161611 9.160 9.570 12.630 -0.0617 -0.0212 0.2848 1679TIP3 H261612 9.029 9.563 12.705 -0.3011 -0.7286 -0.1850 1680TIP3 OH261613 10.712 0.106 2.973 0.2959 -0.0853 -0.0647 1680TIP3 H161614 10.782 0.120 3.037 0.8725 0.5846 -0.8238 1680TIP3 H261615 10.632 0.102 3.026 0.7307 0.6802 0.6780 1681TIP3 OH261616 5.187 4.243 10.220 -0.3021 0.4202 0.0666 1681TIP3 H161617 5.150 4.296 10.150 1.2452 -0.3040 -1.3721 1681TIP3 H261618 5.113 4.193 10.254 -1.1970 1.2468 -0.6225 1682TIP3 OH261619 0.133 6.744 11.628 -0.3712 0.2610 0.2737 1682TIP3 H161620 0.094 6.789 11.702 -0.1342 3.4010 -1.3469 1682TIP3 H261621 0.205 6.800 11.599 0.0702 -1.2312 -1.8341 1683TIP3 OH261622 7.947 2.975 9.167 0.3065 -0.0076 -0.0791 1683TIP3 H161623 7.933 2.882 9.148 2.1583 -0.4909 0.6814 1683TIP3 H261624 7.934 3.019 9.083 1.1647 -1.1811 -0.8509 1684TIP3 OH261625 7.113 11.377 10.833 0.4665 0.3061 -0.3204 1684TIP3 H161626 7.081 11.287 10.834 0.8703 0.1643 0.0180 1684TIP3 H261627 7.208 11.369 10.842 0.5349 0.7518 -0.6238 1685TIP3 OH261628 3.046 9.242 13.190 0.4386 -0.5281 0.0370 1685TIP3 H161629 3.058 9.302 13.117 0.4393 0.5226 0.8715 1685TIP3 H261630 3.067 9.156 13.155 2.2636 0.1837 -0.7256 1686TIP3 OH261631 11.001 2.748 9.693 0.2350 0.4321 -0.5187 1686TIP3 H161632 10.963 2.789 9.615 2.0353 -0.2848 -1.8370 1686TIP3 H261633 10.965 2.660 9.695 1.2872 -0.0397 -1.4146 1687TIP3 OH261634 8.433 8.526 9.885 0.3975 0.3770 -0.2896 1687TIP3 H161635 8.399 8.504 9.972 -1.0588 -1.9889 -1.3644 1687TIP3 H261636 8.385 8.604 9.859 0.8596 1.1198 0.9917 1688TIP3 OH261637 10.250 3.048 11.475 0.0177 0.0051 0.3922 1688TIP3 H161638 10.178 3.084 11.425 -0.9931 -0.1799 1.6570 1688TIP3 H261639 10.325 3.103 11.454 -0.7037 0.7496 -0.2587 1689TIP3 OH261640 7.211 3.310 0.839 -0.1616 -0.1000 -0.1219 1689TIP3 H161641 7.293 3.359 0.842 0.0702 0.0435 -4.1734 1689TIP3 H261642 7.143 3.376 0.851 0.2421 0.5456 -1.3158 1690TIP3 OH261643 5.910 9.932 12.127 0.7780 -0.6047 0.3716 1690TIP3 H161644 5.908 10.006 12.188 -0.8651 1.3919 -1.8971 1690TIP3 H261645 6.002 9.910 12.118 1.8274 3.5813 -1.4563 1691TIP3 OH261646 7.866 7.655 10.007 -0.0557 0.4389 -0.4412 1691TIP3 H161647 7.877 7.710 9.930 0.8248 0.3252 -0.4040 1691TIP3 H261648 7.903 7.707 10.079 0.7283 -0.1636 -0.3964 1692TIP3 OH261649 10.465 9.443 8.701 -0.0346 -0.1835 -0.0504 1692TIP3 H161650 10.518 9.483 8.632 0.2896 -0.7929 -0.1569 1692TIP3 H261651 10.375 9.449 8.668 0.2486 -1.7370 -1.1708 1693TIP3 OH261652 5.017 1.249 9.262 -0.2044 0.4699 0.0799 1693TIP3 H161653 5.019 1.224 9.355 2.1402 -2.1736 -0.5451 1693TIP3 H261654 5.016 1.166 9.215 -1.4763 1.7503 -2.3135 1694TIP3 OH261655 1.177 8.515 9.566 -0.1702 0.3693 -0.3147 1694TIP3 H161656 1.188 8.446 9.501 0.4313 0.1606 -0.0023 1694TIP3 H261657 1.093 8.497 9.607 -0.2320 0.0965 -0.5601 1695TIP3 OH261658 8.138 0.991 1.016 -0.7872 0.5956 0.0298 1695TIP3 H161659 8.134 0.899 1.042 -0.0953 0.4082 -0.5128 1695TIP3 H261660 8.052 1.010 0.979 -0.7420 0.0051 -0.3820 1696TIP3 OH261661 2.940 2.108 0.732 0.0574 0.2317 -0.0530 1696TIP3 H161662 3.029 2.076 0.749 -0.8710 -2.6680 -0.2030 1696TIP3 H261663 2.904 2.126 0.819 0.3601 0.1807 0.0832 1697TIP3 OH261664 11.163 2.330 10.690 0.6206 -0.1530 -0.0554 1697TIP3 H161665 11.249 2.367 10.710 0.6914 0.1960 -0.9334 1697TIP3 H261666 11.182 2.256 10.632 0.3369 -0.1395 -0.1659 1698TIP3 OH261667 3.869 7.339 8.691 0.4113 0.0286 -0.2336 1698TIP3 H161668 3.847 7.426 8.658 -0.4235 0.0771 0.4121 1698TIP3 H261669 3.952 7.351 8.736 0.9518 0.2110 -1.2602 1699TIP3 OH261670 5.699 2.887 2.643 -0.0246 0.0706 0.3344 1699TIP3 H161671 5.706 2.793 2.662 1.3559 0.1050 0.1179 1699TIP3 H261672 5.606 2.906 2.649 -0.3061 -1.2812 0.5627 1700TIP3 OH261673 10.055 3.817 1.759 -0.1819 -0.8142 0.2864 1700TIP3 H161674 10.102 3.898 1.779 1.8910 -2.1810 1.3242 1700TIP3 H261675 10.081 3.796 1.670 -1.2572 -0.0314 -0.2334 1701TIP3 OH261676 4.455 4.043 9.682 0.7022 0.3542 0.1515 1701TIP3 H161677 4.387 4.101 9.718 -0.8679 -0.1593 -1.8266 1701TIP3 H261678 4.475 4.080 9.596 2.0579 -0.2359 0.1937 1702TIP3 OH261679 6.808 5.392 2.635 0.6811 0.1090 0.2426 1702TIP3 H161680 6.765 5.473 2.606 -2.1619 -1.1305 0.6235 1702TIP3 H261681 6.800 5.333 2.559 -2.2792 -1.5004 1.6164 1703TIP3 OH261682 10.824 2.097 13.465 -0.1961 -0.0603 -0.1667 1703TIP3 H161683 10.783 2.013 13.446 0.3258 -0.1959 -0.6999 1703TIP3 H261684 10.904 2.098 13.413 -0.7129 1.2117 -0.9960 1704TIP3 OH261685 9.525 9.747 1.386 -0.2585 0.4121 0.1585 1704TIP3 H161686 9.608 9.741 1.434 -1.8828 0.1892 3.1465 1704TIP3 H261687 9.502 9.840 1.391 -1.1325 0.1561 1.1268 1705TIP3 OH261688 2.725 2.012 3.265 -0.3813 0.1026 -0.1138 1705TIP3 H161689 2.810 2.005 3.221 0.1200 1.8383 0.5044 1705TIP3 H261690 2.727 2.098 3.308 -1.1218 -1.1975 2.7294 1706TIP3 OH261691 2.363 3.223 9.957 0.5315 0.2879 0.7638 1706TIP3 H161692 2.347 3.134 9.924 1.5035 -0.1724 1.4900 1706TIP3 H261693 2.420 3.263 9.891 2.7541 -0.7447 1.9685 1707TIP3 OH261694 5.566 10.243 2.142 -0.1187 -0.0316 0.1221 1707TIP3 H161695 5.520 10.304 2.200 0.5706 -1.9991 2.9588 1707TIP3 H261696 5.657 10.273 2.145 -0.3740 1.1121 -1.7817 1708TIP3 OH261697 2.194 0.786 9.639 -0.3033 -0.0129 -0.5289 1708TIP3 H161698 2.116 0.745 9.676 -0.3752 0.6256 0.0461 1708TIP3 H261699 2.199 0.752 9.550 -0.3555 -1.2578 -0.0723 1709TIP3 OH261700 4.662 3.266 1.086 -0.1772 -0.0702 -0.1237 1709TIP3 H161701 4.614 3.320 1.149 1.5434 1.1294 0.2165 1709TIP3 H261702 4.670 3.321 1.008 1.1700 0.0067 0.0520 1710TIP3 OH261703 5.454 4.322 9.125 -0.1104 -0.4684 0.0081 1710TIP3 H161704 5.435 4.415 9.132 -1.1403 -0.7000 0.5233 1710TIP3 H261705 5.368 4.280 9.117 0.2666 -1.4465 0.8411 1711TIP3 OH261706 10.428 0.411 3.426 -0.1218 0.1692 -0.7457 1711TIP3 H161707 10.344 0.436 3.465 -0.3385 -2.6931 0.9509 1711TIP3 H261708 10.485 0.396 3.502 1.2309 -0.0857 -1.7918 1712TIP3 OH261709 4.070 0.164 10.533 -0.5273 0.8368 -0.6324 1712TIP3 H161710 4.127 0.148 10.458 -1.5401 0.2763 -1.3154 1712TIP3 H261711 4.105 0.109 10.603 0.1233 0.9765 -0.8420 1713TIP3 OH261712 10.527 9.938 0.914 0.0815 0.0489 0.6494 1713TIP3 H161713 10.610 9.892 0.930 1.6723 2.5085 0.0058 1713TIP3 H261714 10.551 10.011 0.858 -2.1626 2.0498 2.1026 1714TIP3 OH261715 0.847 3.044 0.752 -0.1603 0.1370 0.5583 1714TIP3 H161716 0.811 3.100 0.683 0.0055 -0.2918 0.1236 1714TIP3 H261717 0.925 3.090 0.783 0.0448 0.0864 0.1172 1715TIP3 OH261718 11.209 2.037 10.582 -0.1766 0.2771 -0.1378 1715TIP3 H161719 11.153 1.960 10.569 -1.0494 0.7854 0.4560 1715TIP3 H261720 11.261 2.017 10.659 -2.3963 1.3322 1.7554 1716TIP3 OH261721 6.404 0.578 9.395 -0.0552 -0.1587 0.3072 1716TIP3 H161722 6.438 0.582 9.484 -0.3463 -0.0834 0.4160 1716TIP3 H261723 6.419 0.666 9.360 0.3450 -0.2774 0.1735 1717TIP3 OH261724 0.026 10.081 12.343 -0.1713 0.1580 0.2697 1717TIP3 H161725 -0.043 10.147 12.345 -0.7957 -0.4680 -0.1891 1717TIP3 H261726 0.052 10.075 12.252 -0.9287 -1.0364 0.1148 1718TIP3 OH261727 8.222 10.224 9.175 0.0069 -0.0449 -0.3717 1718TIP3 H161728 8.178 10.191 9.097 -0.8225 -0.0079 0.0764 1718TIP3 H261729 8.307 10.179 9.176 -0.0268 -0.1274 -1.2275 1719TIP3 OH261730 8.959 10.380 11.340 0.0118 0.5042 -0.0675 1719TIP3 H161731 8.957 10.299 11.390 -0.8119 0.7592 0.3269 1719TIP3 H261732 8.978 10.352 11.250 -0.0205 -0.0983 0.1093 1720TIP3 OH261733 6.911 9.502 12.854 0.3127 -0.2234 -0.2150 1720TIP3 H161734 6.896 9.411 12.825 -1.1766 -0.5514 1.3973 1720TIP3 H261735 6.871 9.506 12.941 -1.5973 2.5435 -1.0633 1721TIP3 OH261736 7.300 8.990 12.258 0.1523 -0.3997 -0.1296 1721TIP3 H161737 7.383 8.943 12.257 0.8597 0.7870 -1.0198 1721TIP3 H261738 7.234 8.923 12.246 0.8928 -1.4843 1.4811 1722TIP3 OH261739 5.045 7.428 9.982 -0.2664 -0.4752 -0.1301 1722TIP3 H161740 5.121 7.369 9.979 0.6712 0.6130 1.0730 1722TIP3 H261741 4.977 7.381 9.933 0.9016 -1.8688 -0.5117 1723TIP3 OH261742 1.047 10.346 13.286 -0.1227 -0.1743 -0.0694 1723TIP3 H161743 1.072 10.384 13.369 2.4903 -0.2105 -0.7665 1723TIP3 H261744 0.979 10.282 13.308 -0.5230 0.8462 1.8062 1724TIP3 OH261745 11.249 11.039 1.624 -0.2103 -0.3586 -0.3349 1724TIP3 H161746 11.171 11.093 1.612 -0.7997 -1.2674 -0.6718 1724TIP3 H261747 11.251 11.021 1.718 0.8241 1.4442 0.0388 1725TIP3 OH261748 1.451 1.523 9.303 0.3035 -0.3174 0.8655 1725TIP3 H161749 1.393 1.464 9.255 -0.4913 1.6564 -0.7161 1725TIP3 H261750 1.393 1.568 9.364 -0.7018 3.7485 -2.6302 1726TIP3 OH261751 9.716 5.481 7.764 0.3054 -0.2424 -0.1192 1726TIP3 H161752 9.777 5.551 7.787 0.4609 -0.9623 1.7982 1726TIP3 H261753 9.633 5.508 7.803 0.8280 -1.9991 2.4750 1727TIP3 OH261754 10.765 3.014 10.149 -0.3057 0.4762 -0.4693 1727TIP3 H161755 10.678 2.982 10.172 0.4851 -1.1820 0.4001 1727TIP3 H261756 10.782 3.085 10.211 -1.1043 0.9713 -0.7953 1728TIP3 OH261757 0.959 10.729 9.572 -0.9099 0.2986 0.3222 1728TIP3 H161758 1.021 10.732 9.499 -0.6394 0.1814 0.5470 1728TIP3 H261759 0.875 10.754 9.533 -0.8350 -0.1094 -0.1019 1729TIP3 OH261760 8.432 1.352 11.203 0.4328 -0.4955 0.1413 1729TIP3 H161761 8.349 1.313 11.178 0.4262 0.1637 -0.9180 1729TIP3 H261762 8.498 1.288 11.175 0.3516 -0.3661 -0.3582 1730TIP3 OH261763 7.417 2.895 9.206 0.3795 0.5102 0.6011 1730TIP3 H161764 7.438 2.839 9.131 -2.2852 0.8064 -0.4379 1730TIP3 H261765 7.485 2.962 9.205 1.7195 -0.7871 -0.1212 1731TIP3 OH261766 9.113 9.861 9.691 -0.1969 -0.1179 0.0829 1731TIP3 H161767 9.060 9.874 9.770 -0.3994 -0.1936 -0.0386 1731TIP3 H261768 9.133 9.768 9.690 -0.7211 -0.2284 -0.2858 1732TIP3 OH261769 7.551 2.034 11.684 0.2882 0.1522 0.3620 1732TIP3 H161770 7.506 2.091 11.745 0.2823 -2.4653 3.0369 1732TIP3 H261771 7.484 1.972 11.654 0.7155 0.2531 -0.8654 1733TIP3 OH261772 9.861 3.343 11.633 0.2970 0.6750 -0.2679 1733TIP3 H161773 9.893 3.303 11.714 1.2355 0.9698 -0.4867 1733TIP3 H261774 9.790 3.401 11.661 0.5912 0.7422 0.3403 1734TIP3 OH261775 9.984 10.764 13.089 0.1701 -0.0414 0.2815 1734TIP3 H161776 10.004 10.704 13.017 -1.9361 -0.6631 0.1594 1734TIP3 H261777 10.004 10.714 13.168 -0.9833 -0.7056 0.1693 1735TIP3 OH261778 5.599 3.046 10.468 0.4625 0.3195 -0.4976 1735TIP3 H161779 5.677 3.042 10.412 -0.5646 -0.4013 -1.9329 1735TIP3 H261780 5.618 3.117 10.530 2.0692 0.4491 -1.0955 1736TIP3 OH261781 8.344 2.229 11.152 -0.5269 -0.7217 -0.6889 1736TIP3 H161782 8.255 2.262 11.167 -0.7413 -1.1527 -0.9828 1736TIP3 H261783 8.342 2.140 11.187 0.6046 0.1759 1.9358 1737TIP3 OH261784 2.777 8.813 1.226 -0.2435 -0.1894 -0.1055 1737TIP3 H161785 2.789 8.766 1.144 -0.6205 0.8302 -0.7524 1737TIP3 H261786 2.745 8.746 1.287 -1.2965 -0.6821 -1.1527 1738TIP3 OH261787 9.252 8.586 9.250 -0.0502 -0.6189 -0.7593 1738TIP3 H161788 9.314 8.525 9.291 -0.5064 -1.4038 -1.1961 1738TIP3 H261789 9.255 8.564 9.157 -0.0170 0.2295 -0.9596 1739TIP3 OH261790 3.147 8.741 13.304 -0.1893 0.1169 -0.5354 1739TIP3 H161791 3.073 8.683 13.321 -0.6720 0.7053 -0.6030 1739TIP3 H261792 3.210 8.720 13.374 -1.2228 0.9630 0.6967 1740TIP3 OH261793 11.343 7.450 10.503 0.1229 -0.2085 -0.3483 1740TIP3 H161794 11.364 7.513 10.434 -0.0935 2.3132 1.6976 1740TIP3 H261795 11.286 7.499 10.563 -2.4266 -3.2900 0.0049 1741TIP3 OH261796 11.166 0.798 11.819 0.0533 0.2165 0.5783 1741TIP3 H161797 11.106 0.741 11.868 2.9382 -2.4678 1.3348 1741TIP3 H261798 11.179 0.753 11.736 -0.2252 1.6389 -0.2630 1742TIP3 OH261799 10.591 2.350 10.627 -0.3697 0.7525 0.4319 1742TIP3 H161800 10.686 2.362 10.633 -0.2275 -0.5550 1.2353 1742TIP3 H261801 10.560 2.361 10.717 -0.7145 -0.6379 0.5093 1743TIP3 OH261802 3.672 4.644 10.637 0.2978 -0.2358 -0.0834 1743TIP3 H161803 3.656 4.703 10.563 0.1735 0.8307 0.7604 1743TIP3 H261804 3.591 4.648 10.689 0.7849 -0.0985 0.6790 1744TIP3 OH261805 8.952 0.322 0.374 0.9800 -0.0452 -0.0992 1744TIP3 H161806 9.043 0.344 0.352 1.8630 -1.0749 2.2026 1744TIP3 H261807 8.947 0.227 0.363 -0.3521 0.1717 -1.8003 1745TIP3 OH261808 3.133 5.559 10.928 0.1973 -0.1243 -0.0485 1745TIP3 H161809 3.083 5.478 10.936 -0.1011 0.0055 -0.5685 1745TIP3 H261810 3.222 5.536 10.955 0.1897 -0.7063 -0.5098 1746TIP3 OH261811 10.368 7.715 11.035 0.5842 -0.0482 0.1824 1746TIP3 H161812 10.374 7.636 10.981 -2.1985 -0.6184 0.5061 1746TIP3 H261813 10.318 7.686 11.112 -0.1240 1.9283 0.5081 1747TIP3 OH261814 5.840 0.663 9.769 0.1742 0.1140 0.0066 1747TIP3 H161815 5.749 0.664 9.799 -0.6439 -0.8091 -2.1725 1747TIP3 H261816 5.852 0.575 9.734 1.3168 0.7814 -1.3877 1748TIP3 OH261817 10.746 9.256 10.777 0.7597 0.0032 0.2499 1748TIP3 H161818 10.706 9.188 10.723 1.8606 -0.0790 -0.5035 1748TIP3 H261819 10.675 9.289 10.832 -0.0707 -0.8745 -0.2760 1749TIP3 OH261820 8.709 10.459 10.911 -0.4066 0.0912 -0.2013 1749TIP3 H161821 8.704 10.554 10.901 -0.3634 0.4111 2.1875 1749TIP3 H261822 8.620 10.433 10.937 -0.0568 -0.2884 0.6516 1750TIP3 OH261823 0.106 11.624 11.609 -0.5681 0.2441 0.1976 1750TIP3 H161824 0.077 11.667 11.690 0.0770 0.4294 0.3374 1750TIP3 H261825 0.052 11.545 11.603 -0.0933 -0.1714 1.2229 1751TIP3 OH261826 0.112 0.461 10.195 0.0613 0.1126 0.0459 1751TIP3 H161827 0.151 0.395 10.137 1.9375 0.8790 0.3591 1751TIP3 H261828 0.031 0.422 10.225 1.8492 -2.8091 1.5323 1752TIP3 OH261829 1.752 8.380 9.396 0.9812 0.2263 -0.1462 1752TIP3 H161830 1.707 8.355 9.315 0.1886 -4.7155 1.4705 1752TIP3 H261831 1.806 8.304 9.418 1.8215 1.6725 3.5388 1753TIP3 OH261832 1.294 2.380 12.303 0.0841 -0.7373 0.2017 1753TIP3 H161833 1.289 2.436 12.225 -0.3318 -0.1357 0.6498 1753TIP3 H261834 1.204 2.374 12.335 0.3162 -0.5608 0.9219 1754TIP3 OH261835 8.601 8.410 13.004 -0.0571 0.5492 -0.1775 1754TIP3 H161836 8.518 8.377 13.039 0.0085 -0.2101 -0.7232 1754TIP3 H261837 8.652 8.434 13.081 -0.2137 -0.3755 0.2231 1755TIP3 OH261838 9.309 10.325 10.977 -0.1260 -0.0702 0.6125 1755TIP3 H161839 9.271 10.358 11.058 1.9179 0.3942 1.4657 1755TIP3 H261840 9.403 10.343 10.986 0.1980 -0.2225 -1.7671 1756TIP3 OH261841 9.004 6.058 2.586 0.0461 -0.7352 0.5575 1756TIP3 H161842 9.010 6.149 2.557 1.3584 -0.1556 2.4868 1756TIP3 H261843 8.977 6.010 2.507 1.9576 0.9202 -1.2444 1757TIP3 OH261844 9.859 9.609 8.918 0.2026 0.6130 -0.2819 1757TIP3 H161845 9.899 9.530 8.880 -0.0588 0.9743 -1.3467 1757TIP3 H261846 9.794 9.575 8.979 -1.1114 -0.0674 -1.9689 1758TIP3 OH261847 9.310 7.712 13.116 0.2114 -0.2393 -0.0007 1758TIP3 H161848 9.382 7.671 13.164 0.0233 0.1407 0.6154 1758TIP3 H261849 9.239 7.649 13.120 0.2415 -0.2665 0.0989 1759TIP3 OH261850 4.287 8.306 1.782 0.2218 0.1358 -0.0167 1759TIP3 H161851 4.213 8.264 1.738 0.1725 -0.0095 0.2035 1759TIP3 H261852 4.336 8.233 1.821 -0.2850 0.3296 1.0115 1760TIP3 OH261853 10.754 10.654 12.513 -0.1083 0.6158 -0.3665 1760TIP3 H161854 10.789 10.698 12.590 0.4168 0.6376 -0.6146 1760TIP3 H261855 10.818 10.587 12.491 1.5142 2.7446 -2.7617 1761TIP3 OH261856 9.189 4.604 9.448 0.2407 -1.1298 -0.3695 1761TIP3 H161857 9.206 4.516 9.413 0.4828 -1.3836 0.3613 1761TIP3 H261858 9.275 4.642 9.463 0.1702 -1.3834 0.7979 1762TIP3 OH261859 2.743 5.781 0.031 0.1079 -0.2306 0.4605 1762TIP3 H161860 2.783 5.728 0.100 0.0622 -0.8361 0.0220 1762TIP3 H261861 2.806 5.852 0.015 1.3335 -1.5321 -0.6882 1763TIP3 OH261862 1.948 6.362 1.620 -0.0474 0.4410 -0.0884 1763TIP3 H161863 2.025 6.391 1.668 0.1950 1.9075 -1.2920 1763TIP3 H261864 1.892 6.439 1.616 -2.1733 -0.8830 1.7816 1764TIP3 OH261865 4.071 10.904 9.777 -0.0470 -0.7270 0.3407 1764TIP3 H161866 4.041 10.909 9.868 1.9732 -0.0466 1.0161 1764TIP3 H261867 4.155 10.858 9.781 -0.5937 -2.0330 -1.3991 1765TIP3 OH261868 8.161 0.844 9.077 0.2418 -0.1831 0.2182 1765TIP3 H161869 8.255 0.829 9.066 0.2331 -0.1251 0.0579 1765TIP3 H261870 8.123 0.756 9.079 0.0653 -0.2216 -1.8395 1766TIP3 OH261871 3.090 8.311 9.561 0.1697 0.4516 -0.2920 1766TIP3 H161872 3.111 8.227 9.601 -0.6856 0.4142 0.1116 1766TIP3 H261873 3.091 8.373 9.633 0.3359 0.6980 -0.5082 1767TIP3 OH261874 1.001 8.301 12.259 -0.3794 -0.0017 -0.1220 1767TIP3 H161875 1.042 8.308 12.345 -0.0553 0.5110 -0.3160 1767TIP3 H261876 0.968 8.389 12.240 -1.9293 -0.4880 0.1988 1768TIP3 OH261877 4.898 0.683 9.599 -0.2956 -0.3459 -0.5724 1768TIP3 H161878 4.980 0.674 9.550 -0.7117 0.1145 -1.3675 1768TIP3 H261879 4.838 0.623 9.556 -0.4105 -0.6042 -0.0553 1769TIP3 OH261880 11.084 9.747 11.450 0.7845 -0.4044 -0.0069 1769TIP3 H161881 11.033 9.823 11.424 1.2726 -0.0386 0.0945 1769TIP3 H261882 11.086 9.691 11.372 3.0157 1.0993 -1.1318 1770TIP3 OH261883 1.957 1.785 11.330 0.3593 -0.2523 -0.1250 1770TIP3 H161884 1.914 1.776 11.245 0.4987 -0.6485 -0.1560 1770TIP3 H261885 1.894 1.751 11.392 0.6741 -0.9561 -0.1841 1771TIP3 OH261886 8.148 3.069 9.322 -0.3729 -0.3185 1.4304 1771TIP3 H161887 8.085 3.031 9.261 -0.3135 0.5198 0.8180 1771TIP3 H261888 8.223 3.011 9.318 0.4250 0.7152 -0.8282 1772TIP3 OH261889 10.436 0.517 9.458 0.1993 0.0039 0.3599 1772TIP3 H161890 10.397 0.598 9.425 -1.3070 -0.7855 0.1099 1772TIP3 H261891 10.398 0.506 9.545 1.0093 -0.0441 0.7179 1773TIP3 OH261892 8.725 11.302 12.582 -0.4804 -0.3924 -0.0012 1773TIP3 H161893 8.646 11.290 12.529 -0.5187 -1.0601 0.1919 1773TIP3 H261894 8.756 11.213 12.599 0.3771 -0.1324 -0.1556 1774TIP3 OH261895 5.876 11.087 2.543 0.1970 0.6190 0.9447 1774TIP3 H161896 5.945 11.022 2.552 0.6975 1.0878 0.5618 1774TIP3 H261897 5.796 11.035 2.534 0.5086 0.0699 1.2572 1775TIP3 OH261898 11.550 8.979 13.282 -0.1833 -0.5818 0.4559 1775TIP3 H161899 11.620 9.041 13.301 -1.0831 1.2084 -1.6639 1775TIP3 H261900 11.544 8.978 13.186 -3.7777 0.3074 0.5262 1776TIP3 OH261901 8.570 0.479 8.899 -0.1819 0.3144 -0.3415 1776TIP3 H161902 8.566 0.415 8.829 -1.2515 1.4556 -1.3731 1776TIP3 H261903 8.653 0.525 8.885 -0.4635 0.6362 -0.9450 1777TIP3 OH261904 11.340 1.350 10.671 0.0679 0.2150 -0.4870 1777TIP3 H161905 11.330 1.367 10.577 1.4518 -0.1031 -0.7052 1777TIP3 H261906 11.429 1.379 10.692 -0.5763 1.3184 0.9735 1778TIP3 OH261907 10.603 8.636 10.273 -0.1102 0.3688 0.4654 1778TIP3 H161908 10.677 8.575 10.268 0.0909 0.7129 -1.8814 1778TIP3 H261909 10.527 8.584 10.247 -0.2452 0.6774 0.2474 1779TIP3 OH261910 6.491 2.145 12.994 -1.0668 0.1759 0.4398 1779TIP3 H161911 6.522 2.090 12.922 0.6233 0.6201 0.7895 1779TIP3 H261912 6.461 2.083 13.060 1.3436 -0.4139 1.0653 1780TIP3 OH261913 7.110 11.148 10.050 0.0850 -0.1136 0.2942 1780TIP3 H161914 7.019 11.177 10.056 -0.5857 -1.8651 -0.5483 1780TIP3 H261915 7.114 11.071 10.107 0.8381 -0.4593 -0.2101 1781TIP3 OH261916 4.728 0.926 9.417 0.6877 -0.4085 0.1372 1781TIP3 H161917 4.758 0.840 9.387 -0.6754 -0.6773 -0.5315 1781TIP3 H261918 4.722 0.918 9.512 -1.9569 -1.9573 -0.0840 1782TIP3 OH261919 0.349 6.032 3.163 0.2282 0.0359 -0.6069 1782TIP3 H161920 0.324 6.047 3.072 0.6646 0.3776 -0.6758 1782TIP3 H261921 0.441 6.061 3.167 0.1174 0.3120 0.0135 1783TIP3 OH261922 2.638 10.849 10.420 -0.3146 0.7931 0.3131 1783TIP3 H161923 2.728 10.825 10.397 -0.1035 2.0412 -0.2205 1783TIP3 H261924 2.599 10.880 10.338 -1.0975 0.6844 0.6330 1784TIP3 OH261925 3.679 3.472 9.569 -0.1454 -0.2154 0.1156 1784TIP3 H161926 3.743 3.511 9.510 -0.6297 0.6622 0.1521 1784TIP3 H261927 3.626 3.415 9.514 -0.7264 0.7508 -0.3693 1785TIP3 OH261928 8.393 10.031 11.031 0.0040 -0.3294 0.2924 1785TIP3 H161929 8.445 10.078 10.966 0.6592 -0.9378 0.3664 1785TIP3 H261930 8.399 10.085 11.110 0.4168 -0.3261 0.2604 1786TIP3 OH261931 1.084 10.870 13.294 -0.5462 -0.6136 0.0292 1786TIP3 H161932 1.107 10.778 13.285 -0.1572 -0.4153 -1.2658 1786TIP3 H261933 1.165 10.914 13.317 -0.4270 -0.4205 -0.7357 1787TIP3 OH261934 10.246 4.533 1.628 0.6440 -0.0821 -0.4950 1787TIP3 H161935 10.271 4.607 1.571 -0.0039 1.2466 0.8800 1787TIP3 H261936 10.287 4.553 1.712 1.8987 -2.2157 -0.5427 1788TIP3 OH261937 0.300 0.408 11.082 -0.2887 0.0476 0.2063 1788TIP3 H161938 0.336 0.397 11.170 -0.7503 -1.8233 0.1969 1788TIP3 H261939 0.267 0.322 11.058 2.4944 -0.3540 -2.9858 1789TIP3 OH261940 8.593 9.130 2.110 0.2845 -0.2392 0.8629 1789TIP3 H161941 8.666 9.163 2.058 0.6203 -0.9416 0.8735 1789TIP3 H261942 8.614 9.038 2.125 -0.1651 -0.2279 1.6298 1790TIP3 OH261943 1.157 1.853 8.342 -0.5520 -0.5303 -0.6790 1790TIP3 H161944 1.240 1.833 8.300 2.0730 2.0554 2.7284 1790TIP3 H261945 1.151 1.949 8.339 -0.2759 -0.1486 4.2215 1791TIP3 OH261946 9.177 1.552 11.249 0.1976 0.1472 0.1199 1791TIP3 H161947 9.090 1.564 11.287 0.4996 1.3231 0.4910 1791TIP3 H261948 9.166 1.568 11.156 -0.2287 -1.0974 -0.0698 1792TIP3 OH261949 0.752 5.763 13.130 -0.2149 0.0540 -0.0523 1792TIP3 H161950 0.713 5.680 13.160 2.3253 -1.0164 0.5806 1792TIP3 H261951 0.791 5.800 13.208 0.8822 0.5458 -0.8110 1793TIP3 OH261952 10.356 2.500 0.667 0.2598 -0.1593 0.5785 1793TIP3 H161953 10.409 2.553 0.607 -2.2118 -0.9134 -2.5778 1793TIP3 H261954 10.368 2.410 0.636 -2.1900 -0.4201 0.1858 1794TIP3 OH261955 9.629 1.050 10.569 -0.5318 0.0106 -0.1728 1794TIP3 H161956 9.678 1.059 10.651 -0.2962 0.6940 -0.3769 1794TIP3 H261957 9.649 1.131 10.521 -1.4375 0.0589 -0.4879 1795TIP3 OH261958 3.203 3.120 13.177 -0.0516 0.0073 -0.1374 1795TIP3 H161959 3.186 3.195 13.121 0.7350 -0.9580 -1.7720 1795TIP3 H261960 3.118 3.097 13.214 -0.0723 2.5005 1.5356 1796TIP3 OH261961 3.921 2.323 11.458 -0.0480 0.2791 0.4635 1796TIP3 H161962 3.996 2.264 11.456 0.5950 1.0635 1.1038 1796TIP3 H261963 3.883 2.311 11.545 -0.6233 -0.0505 0.1741 1797TIP3 OH261964 1.425 11.473 8.249 0.0979 -0.3356 -0.4653 1797TIP3 H161965 1.491 11.404 8.244 -0.8262 -1.1977 -1.2407 1797TIP3 H261966 1.407 11.496 8.158 -1.0925 -0.5547 -0.3093 1798TIP3 OH261967 8.867 10.141 10.815 -0.2922 -0.2415 0.0105 1798TIP3 H161968 8.922 10.211 10.781 -0.4271 -0.0929 0.0982 1798TIP3 H261969 8.929 10.075 10.848 -0.1567 -0.6308 -1.0001 1799TIP3 OH261970 3.995 6.040 13.410 0.5440 0.1172 0.1674 1799TIP3 H161971 3.918 6.083 13.373 -0.4343 -0.1473 1.7842 1799TIP3 H261972 4.050 6.021 13.335 0.1152 2.3957 -0.8293 1800TIP3 OH261973 4.002 1.667 10.989 -0.4835 -0.4819 -0.6855 1800TIP3 H161974 3.951 1.703 10.917 -1.3150 0.4054 0.3123 1800TIP3 H261975 4.084 1.638 10.949 -0.0995 1.7966 -1.6879 1801TIP3 OH261976 9.149 3.111 8.901 -0.7411 0.2388 0.3835 1801TIP3 H161977 9.238 3.129 8.870 -0.6343 1.6064 1.3974 1801TIP3 H261978 9.162 3.064 8.983 -0.9226 1.4249 1.1040 1802TIP3 OH261979 8.772 9.126 12.067 0.2140 -0.2128 -0.2450 1802TIP3 H161980 8.768 9.164 12.154 -0.4830 1.5087 -0.9939 1802TIP3 H261981 8.680 9.114 12.041 0.4004 -0.1394 -0.9679 1803TIP3 OH261982 0.235 1.785 0.632 -0.3221 -0.2530 -0.1615 1803TIP3 H161983 0.195 1.777 0.718 -2.0493 0.6061 -0.8239 1803TIP3 H261984 0.247 1.879 0.620 4.0752 -0.4796 0.8658 1804TIP3 OH261985 6.778 9.262 12.722 0.2051 -0.1910 0.0295 1804TIP3 H161986 6.691 9.274 12.686 0.0159 -1.9088 -0.1301 1804TIP3 H261987 6.764 9.222 12.808 0.8456 -4.4450 -1.6330 1805TIP3 OH261988 1.910 0.002 9.481 -0.6392 -0.4888 0.7683 1805TIP3 H161989 1.925 0.014 9.575 0.1968 -0.8316 0.6851 1805TIP3 H261990 1.954 0.076 9.440 1.8376 -2.0026 0.4605 1806TIP3 OH261991 1.447 1.293 10.378 -0.1464 0.0924 0.3668 1806TIP3 H161992 1.446 1.197 10.372 0.2905 0.1187 -0.2888 1806TIP3 H261993 1.373 1.314 10.434 0.1343 -0.6638 1.0429 1807TIP3 OH261994 7.602 1.690 9.164 -0.3202 0.3610 -0.1826 1807TIP3 H161995 7.563 1.632 9.229 1.0992 -0.2755 0.1530 1807TIP3 H261996 7.567 1.777 9.185 -1.0411 -0.0801 0.4867 1808TIP3 OH261997 4.718 2.699 12.414 0.5776 0.3638 0.3706 1808TIP3 H161998 4.740 2.612 12.446 0.8064 -1.0897 -3.3037 1808TIP3 H261999 4.663 2.737 12.483 -0.4788 -3.0913 1.6284 1809TIP3 OH262000 9.895 4.850 10.623 0.4097 -0.7379 0.1141 1809TIP3 H162001 9.990 4.858 10.618 0.3843 -1.1657 -1.4015 1809TIP3 H262002 9.879 4.757 10.643 0.3108 -0.6264 0.5632 1810TIP3 OH262003 4.553 5.397 2.847 0.3901 0.2820 -0.1206 1810TIP3 H162004 4.493 5.446 2.903 -0.1300 -0.7598 0.2539 1810TIP3 H262005 4.627 5.377 2.904 1.1514 1.6205 -0.5997 1811TIP3 OH262006 0.659 8.394 11.079 0.5031 0.3473 0.4710 1811TIP3 H162007 0.605 8.422 11.153 -0.5016 0.3842 -0.2572 1811TIP3 H262008 0.664 8.472 11.023 0.7627 0.1484 0.2178 1812TIP3 OH262009 11.430 0.054 1.084 0.1070 0.3801 -0.5093 1812TIP3 H162010 11.466 0.034 0.997 -0.8482 -1.2862 -0.5483 1812TIP3 H262011 11.480 -0.002 1.144 1.0266 1.8004 0.1095 1813TIP3 OH262012 10.442 2.911 0.156 -0.0143 -0.6504 -0.1089 1813TIP3 H162013 10.537 2.917 0.160 -0.0871 -0.0806 0.8002 1813TIP3 H262014 10.411 2.962 0.230 -1.0387 -0.6773 -0.5050 1814TIP3 OH262015 11.553 8.443 0.956 0.3449 -0.2311 -0.6592 1814TIP3 H162016 11.554 8.410 0.866 0.5248 0.7876 -1.0443 1814TIP3 H262017 11.645 8.458 0.978 0.5128 -2.4624 0.4873 1815TIP3 OH262018 2.072 0.888 1.789 -0.5529 -0.5282 -0.5069 1815TIP3 H162019 2.050 0.904 1.881 2.9183 3.6046 -0.1121 1815TIP3 H262020 1.999 0.927 1.740 0.1527 2.4498 0.6394 1816TIP3 OH262021 3.881 10.385 8.764 -0.0749 -0.3834 -0.1140 1816TIP3 H162022 3.881 10.307 8.819 -0.8431 0.5119 1.2018 1816TIP3 H262023 3.909 10.354 8.678 -0.6398 -2.1530 0.3098 1817TIP3 OH262024 9.191 4.772 12.257 -0.1275 0.7559 -0.2243 1817TIP3 H162025 9.181 4.723 12.339 -1.3043 2.0627 0.4474 1817TIP3 H262026 9.284 4.762 12.235 0.1341 0.0854 1.0679 1818TIP3 OH262027 9.416 0.900 9.713 -0.4080 0.4777 -0.1482 1818TIP3 H162028 9.447 0.927 9.627 -0.1184 0.6776 0.0166 1818TIP3 H262029 9.495 0.871 9.759 -0.7425 -0.9228 -0.4132 1819TIP3 OH262030 1.963 1.118 11.639 -0.2453 -0.0344 0.1421 1819TIP3 H162031 2.012 1.036 11.630 -1.5217 -0.6852 -1.4714 1819TIP3 H262032 2.025 1.186 11.612 0.5257 -0.5743 0.5192 1820TIP3 OH262033 1.436 3.008 4.189 -0.0926 1.1125 0.8821 1820TIP3 H162034 1.454 3.005 4.095 0.1975 1.1605 0.9380 1820TIP3 H262035 1.401 3.096 4.204 0.2735 1.2563 0.8962 1821TIP3 OH262036 0.494 2.035 10.265 -0.2085 -0.3157 -0.5043 1821TIP3 H162037 0.467 1.970 10.330 3.0376 -0.0532 1.3029 1821TIP3 H262038 0.472 2.119 10.305 0.8344 -0.1861 -0.1766 1822TIP3 OH262039 8.851 7.114 9.959 0.4984 0.1658 -0.0275 1822TIP3 H162040 8.911 7.169 10.009 -0.2298 -0.3869 1.5335 1822TIP3 H262041 8.772 7.107 10.014 -0.0635 -1.0644 -0.9211 1823TIP3 OH262042 7.968 2.290 1.284 -0.3472 -0.1811 -0.3978 1823TIP3 H162043 8.013 2.242 1.214 -0.2643 -0.9770 0.1957 1823TIP3 H262044 7.991 2.381 1.268 0.9458 -0.5074 -0.4909 1824TIP3 OH262045 4.412 11.116 9.238 0.3594 -0.2154 0.1048 1824TIP3 H162046 4.420 11.133 9.144 2.5780 -0.0323 0.2735 1824TIP3 H262047 4.502 11.113 9.270 -0.3402 -0.1738 2.2659 1825TIP3 OH262048 7.216 0.386 11.478 0.0240 -0.0338 0.2639 1825TIP3 H162049 7.122 0.381 11.491 0.2758 -2.3053 1.6154 1825TIP3 H262050 7.226 0.424 11.390 -2.0632 1.6166 0.6635 1826TIP3 OH262051 2.451 10.944 4.066 -0.2410 -0.8649 0.5040 1826TIP3 H162052 2.411 10.857 4.063 -1.9117 -0.1181 -0.2868 1826TIP3 H262053 2.391 11.000 4.017 1.1278 0.6207 0.4289 1827TIP3 OH262054 7.806 1.017 11.495 0.7678 0.3274 -0.4308 1827TIP3 H162055 7.731 1.004 11.436 1.5190 -2.4376 -0.9304 1827TIP3 H262056 7.767 1.048 11.577 -0.6496 1.1521 -1.3690 1828TIP3 OH262057 9.235 1.449 9.248 0.7774 -0.1776 -0.7796 1828TIP3 H162058 9.186 1.527 9.275 2.9681 0.3387 2.2065 1828TIP3 H262059 9.197 1.378 9.299 3.2738 0.3461 2.1235 1829TIP3 OH262060 0.353 3.884 2.216 -0.0373 -0.0985 0.6570 1829TIP3 H162061 0.278 3.824 2.213 0.8827 -1.4427 2.3733 1829TIP3 H262062 0.409 3.856 2.144 0.6506 -1.7782 1.7696 1830TIP3 OH262063 3.567 1.806 1.012 -0.1909 0.3168 -0.1698 1830TIP3 H162064 3.662 1.813 1.012 -0.1747 0.2327 0.7600 1830TIP3 H262065 3.537 1.892 1.040 -0.4000 0.4313 -0.7411 1831TIP3 OH262066 1.310 3.947 12.798 -0.2962 0.3831 0.2432 1831TIP3 H162067 1.384 3.889 12.779 -0.7599 -0.1638 0.0841 1831TIP3 H262068 1.260 3.950 12.717 -0.7267 0.3358 0.5033 1832TIP3 OH262069 4.094 9.691 0.089 0.0610 -0.0758 -0.2759 1832TIP3 H162070 4.099 9.691 -0.006 3.2594 -0.7566 -0.2251 1832TIP3 H262071 4.116 9.781 0.114 -0.9360 0.1433 -0.1576 1833TIP3 OH262072 5.761 3.576 11.184 0.0938 -0.6100 0.1051 1833TIP3 H162073 5.686 3.529 11.147 -2.0675 2.7588 -0.2745 1833TIP3 H262074 5.795 3.626 11.110 1.8087 -0.9533 0.6343 1834TIP3 OH262075 8.783 3.506 11.852 -0.6611 0.2333 -0.1141 1834TIP3 H162076 8.738 3.430 11.815 -2.0584 0.6688 0.6030 1834TIP3 H262077 8.849 3.529 11.787 -1.8655 -0.0991 -1.5007 1835TIP3 OH262078 0.301 3.101 8.630 -0.2767 0.3423 -0.2046 1835TIP3 H162079 0.215 3.094 8.588 0.6619 -2.4270 -1.8995 1835TIP3 H262080 0.364 3.093 8.558 1.4249 -0.6372 1.3019 1836TIP3 OH262081 11.175 7.263 11.157 0.1170 -0.0412 0.5078 1836TIP3 H162082 11.193 7.188 11.101 -0.0425 0.6720 -0.5358 1836TIP3 H262083 11.148 7.225 11.241 2.5867 -1.1491 0.8817 1837TIP3 OH262084 3.706 5.593 12.970 0.2832 -0.0343 -0.2807 1837TIP3 H162085 3.615 5.619 12.986 0.4347 0.0726 0.4408 1837TIP3 H262086 3.715 5.597 12.875 -0.9790 -1.7521 -0.5202 1838TIP3 OH262087 0.151 8.776 0.358 0.1682 0.0988 -0.2505 1838TIP3 H162088 0.157 8.743 0.268 2.1618 1.2414 -0.5987 1838TIP3 H262089 0.057 8.780 0.376 -0.2343 -1.8635 -1.6057 1839TIP3 OH262090 2.419 9.169 10.502 -0.6543 -0.7586 0.7284 1839TIP3 H162091 2.328 9.159 10.474 -1.4342 1.8420 2.1088 1839TIP3 H262092 2.435 9.263 10.501 1.2041 -0.9583 3.0318 1840TIP3 OH262093 10.558 1.630 0.127 -0.0094 0.1739 0.3888 1840TIP3 H162094 10.542 1.598 0.038 -0.0742 0.6141 0.2433 1840TIP3 H262095 10.529 1.558 0.184 0.7946 -0.4500 0.0422 1841TIP3 OH262096 4.084 3.789 9.500 0.3634 0.1355 -0.1463 1841TIP3 H162097 4.168 3.801 9.543 -0.3812 -1.1245 1.8090 1841TIP3 H262098 4.094 3.831 9.415 2.6001 0.9366 0.4480 1842TIP3 OH262099 3.019 1.980 9.378 -0.0365 0.9148 0.4191 1842TIP3 H162100 3.025 2.073 9.398 -2.3181 1.2367 -0.1206 1842TIP3 H262101 3.018 1.975 9.282 0.8432 0.2546 0.4300 1843TIP3 OH262102 8.635 2.853 11.822 -0.3096 0.1583 -0.3646 1843TIP3 H162103 8.611 2.827 11.733 -1.8753 1.3630 -0.3444 1843TIP3 H262104 8.729 2.871 11.818 -0.2521 -0.3490 -1.6332 1844TIP3 OH262105 6.605 0.386 9.177 0.2446 -0.4677 0.2896 1844TIP3 H162106 6.688 0.395 9.130 -0.2247 -0.1693 -0.5134 1844TIP3 H262107 6.630 0.366 9.267 1.1855 -0.3690 0.0622 1845TIP3 OH262108 3.611 2.568 1.546 -0.5139 -0.2525 -0.1735 1845TIP3 H162109 3.668 2.491 1.541 0.4185 0.3323 1.0366 1845TIP3 H262110 3.591 2.578 1.639 -0.8918 0.7609 -0.3493 1846TIP3 OH262111 6.399 3.034 11.035 -0.3146 -0.0643 0.3789 1846TIP3 H162112 6.460 3.102 11.006 -1.3277 1.2340 1.1827 1846TIP3 H262113 6.339 3.023 10.962 0.7665 -1.2619 -0.3694 1847TIP3 OH262114 8.206 10.130 12.489 0.6830 0.1270 -0.3292 1847TIP3 H162115 8.291 10.100 12.519 1.0953 1.8247 0.3457 1847TIP3 H262116 8.157 10.149 12.569 0.5831 1.5133 -0.6937 1848TIP3 OH262117 7.529 1.723 11.421 -0.1236 0.0104 0.5206 1848TIP3 H162118 7.450 1.732 11.474 0.1952 -0.8850 1.1768 1848TIP3 H262119 7.569 1.641 11.451 1.1658 0.5522 0.3541 1849TIP3 OH262120 11.047 0.044 9.845 -0.3959 -0.3201 -0.0280 1849TIP3 H162121 11.037 0.071 9.936 0.9512 1.8895 -0.4338 1849TIP3 H262122 10.990 0.104 9.796 -0.5143 -0.9691 -0.6937 1850TIP3 OH262123 7.678 11.138 9.654 -0.0694 -0.4589 0.1858 1850TIP3 H162124 7.736 11.194 9.705 -0.4997 1.1267 -0.9829 1850TIP3 H262125 7.600 11.127 9.709 0.0069 0.1168 0.4116 1851TIP3 OH262126 11.191 0.394 9.954 -0.3554 -0.1501 0.1448 1851TIP3 H162127 11.183 0.329 9.884 -0.4492 -0.8614 0.8040 1851TIP3 H262128 11.121 0.457 9.936 1.4181 1.3663 -2.1046 1852TIP3 OH262129 7.772 10.507 11.502 -0.1112 -0.1723 -0.0126 1852TIP3 H162130 7.856 10.506 11.456 -0.3444 -1.6241 -0.4537 1852TIP3 H262131 7.741 10.597 11.492 1.0812 0.2238 -0.3915 1853TIP3 OH262132 2.236 1.771 10.375 -0.4623 -0.4057 -0.0903 1853TIP3 H162133 2.224 1.865 10.364 -2.5918 -0.5531 0.6463 1853TIP3 H262134 2.331 1.759 10.377 -0.1388 1.9024 1.3444 1854TIP3 OH262135 7.097 10.676 8.575 -0.6179 0.3121 0.3772 1854TIP3 H162136 7.105 10.750 8.514 0.9012 -1.0618 -1.1951 1854TIP3 H262137 7.185 10.665 8.611 -0.8615 -0.6181 0.7096 1855TIP3 OH262138 1.722 1.074 9.860 0.7881 0.1214 0.0878 1855TIP3 H162139 1.667 1.094 9.785 -0.2776 0.6533 0.9820 1855TIP3 H262140 1.766 1.156 9.880 1.1752 -0.0539 -0.0350 1856TIP3 OH262141 6.325 2.891 10.680 0.2214 -0.5558 0.3025 1856TIP3 H162142 6.298 2.979 10.658 -0.3805 -0.8932 -0.3428 1856TIP3 H262143 6.336 2.847 10.595 0.2247 -1.1809 0.6198 1857TIP3 OH262144 5.284 2.374 12.571 -0.3227 0.2296 -0.1290 1857TIP3 H162145 5.191 2.384 12.550 -0.4188 1.2881 0.7670 1857TIP3 H262146 5.316 2.311 12.505 -1.4528 0.5514 -1.0198 1858TIP3 OH262147 9.246 1.686 0.400 -0.0280 -0.2034 -0.0757 1858TIP3 H162148 9.217 1.773 0.373 -0.4849 -0.4140 -0.2752 1858TIP3 H262149 9.166 1.635 0.409 0.0660 -0.1139 1.8564 1859TIP3 OH262150 4.510 7.609 12.739 -0.9506 0.2611 -0.3528 1859TIP3 H162151 4.589 7.569 12.704 -0.6966 -0.0135 0.5101 1859TIP3 H262152 4.438 7.564 12.693 -0.6741 -1.2592 0.6265 1860TIP3 OH262153 4.605 0.421 10.470 0.2852 0.4369 0.2502 1860TIP3 H162154 4.515 0.390 10.475 -0.3754 1.7024 -2.3249 1860TIP3 H262155 4.653 0.350 10.429 0.1813 0.2906 0.3822 1861TIP3 OH262156 10.571 8.761 11.734 -0.2099 0.3122 -0.3634 1861TIP3 H162157 10.543 8.830 11.674 0.8782 -1.0807 -2.5985 1861TIP3 H262158 10.654 8.730 11.697 -0.2281 -1.5854 1.0692 1862TIP3 OH262159 7.108 1.014 9.200 -0.1432 -0.2544 0.0625 1862TIP3 H162160 7.026 1.037 9.244 1.0420 0.3832 2.0542 1862TIP3 H262161 7.121 1.084 9.136 -1.0396 -0.2575 -0.1406 1863TIP3 OH262162 2.950 2.799 2.504 -0.0897 -0.2354 -0.1714 1863TIP3 H162163 3.017 2.858 2.540 -0.4399 0.1125 -0.0800 1863TIP3 H262164 3.000 2.725 2.469 0.3156 -0.1906 0.2859 1864TIP3 OH262165 3.024 2.174 12.872 0.5458 -0.0067 1.3029 1864TIP3 H162166 3.039 2.266 12.895 -0.7557 0.0282 2.0979 1864TIP3 H262167 2.953 2.176 12.807 1.3211 -0.3899 0.4210 1865TIP3 OH262168 8.922 11.553 11.296 0.4866 0.3365 0.2062 1865TIP3 H162169 8.906 11.483 11.359 -0.6356 0.4409 0.0555 1865TIP3 H262170 8.976 11.616 11.343 0.5067 -0.0698 0.7354 1866TIP3 OH262171 8.868 7.465 11.140 1.3171 -0.9700 -0.0155 1866TIP3 H162172 8.785 7.492 11.103 2.0784 2.4361 0.4366 1866TIP3 H262173 8.929 7.465 11.066 1.7625 0.8542 0.3000 1867TIP3 OH262174 3.574 0.208 1.582 0.7830 0.3364 -0.1525 1867TIP3 H162175 3.585 0.283 1.640 0.7923 -0.4742 0.9315 1867TIP3 H262176 3.580 0.244 1.494 -2.3627 2.1578 0.2295 1868TIP3 OH262177 0.284 11.333 10.316 -0.1595 -0.1150 0.0380 1868TIP3 H162178 0.370 11.300 10.293 0.1924 0.4049 0.5757 1868TIP3 H262179 0.281 11.421 10.278 -0.5312 -0.2087 -0.1546 1869TIP3 OH262180 8.248 8.333 11.385 0.1686 0.3414 0.5628 1869TIP3 H162181 8.286 8.259 11.433 0.9876 0.9530 0.8802 1869TIP3 H262182 8.168 8.354 11.433 0.0875 -0.1398 0.6486 1870TIP3 OH262183 11.546 1.848 12.512 -0.0979 -0.1971 0.2765 1870TIP3 H162184 11.496 1.826 12.591 0.2750 0.0463 0.5867 1870TIP3 H262185 11.516 1.935 12.487 -0.3354 -0.3434 0.0539 1871TIP3 OH262186 8.265 0.601 10.350 -0.4738 0.0158 -0.7580 1871TIP3 H162187 8.181 0.637 10.324 0.8615 2.8354 -1.5714 1871TIP3 H262188 8.286 0.644 10.433 -0.4610 -1.8612 0.2874 1872TIP3 OH262189 0.202 1.610 9.797 -0.0762 0.2745 0.2753 1872TIP3 H162190 0.287 1.650 9.816 1.4332 -2.2067 -0.7163 1872TIP3 H262191 0.190 1.626 9.703 -1.4419 1.7702 0.6542 1873TIP3 OH262192 10.902 9.255 3.574 -0.2596 0.2041 -0.3952 1873TIP3 H162193 10.867 9.189 3.515 0.4844 -0.1773 -0.4296 1873TIP3 H262194 10.992 9.270 3.542 0.5478 -0.7919 1.2612 1874TIP3 OH262195 10.518 6.746 10.189 -0.3753 0.3535 0.1918 1874TIP3 H162196 10.466 6.748 10.109 -1.6262 -1.8346 0.8777 1874TIP3 H262197 10.606 6.723 10.159 -0.9869 -1.1879 -0.5187 1875TIP3 OH262198 7.173 5.735 9.113 -0.1090 -0.2736 0.3681 1875TIP3 H162199 7.152 5.807 9.054 -0.0105 0.6557 1.4253 1875TIP3 H262200 7.260 5.757 9.148 0.4066 -1.4705 -0.1073 1876TIP3 OH262201 9.835 7.456 9.607 0.0388 0.0991 -0.1761 1876TIP3 H162202 9.837 7.429 9.515 -0.4868 0.9045 -0.4369 1876TIP3 H262203 9.742 7.458 9.629 0.1084 0.8635 0.0791 1877TIP3 OH262204 9.736 2.392 12.022 -0.4425 0.6591 0.2078 1877TIP3 H162205 9.709 2.413 12.111 -0.9083 -0.0212 0.2341 1877TIP3 H262206 9.832 2.395 12.025 -0.3480 -1.4224 1.2871 1878TIP3 OH262207 8.396 1.203 10.346 0.0834 0.3600 -0.1683 1878TIP3 H162208 8.396 1.196 10.251 -0.0155 0.5861 -0.1871 1878TIP3 H262209 8.488 1.212 10.370 0.1960 -0.6965 -0.1580 1879TIP3 OH262210 3.878 6.660 1.999 -0.3994 0.4347 -0.0337 1879TIP3 H162211 3.840 6.663 1.911 0.5703 -1.3155 -0.5697 1879TIP3 H262212 3.819 6.605 2.049 -0.5087 0.7382 0.1703 1880TIP3 OH262213 11.658 4.398 13.082 0.1108 0.8658 0.4130 1880TIP3 H162214 11.644 4.493 13.074 1.2507 0.9425 -1.0164 1880TIP3 H262215 11.579 4.359 13.048 0.8988 1.3200 -2.1230 1881TIP3 OH262216 3.445 1.756 12.683 -0.2889 0.1725 -0.0473 1881TIP3 H162217 3.368 1.809 12.662 0.4842 1.1522 -0.5249 1881TIP3 H262218 3.516 1.820 12.691 0.4757 -0.7090 0.3975 1882TIP3 OH262219 11.562 2.598 10.048 -0.3670 0.0326 -0.3103 1882TIP3 H162220 11.554 2.574 9.956 -0.7464 3.0980 -1.2028 1882TIP3 H262221 11.481 2.567 10.089 -1.6430 1.3064 -1.7602 1883TIP3 OH262222 2.230 1.684 11.452 0.3012 0.8332 -0.2200 1883TIP3 H162223 2.229 1.620 11.523 -0.4179 1.5999 0.4719 1883TIP3 H262224 2.137 1.704 11.436 0.4699 0.9643 -1.1134 1884TIP3 OH262225 6.763 10.520 11.702 -0.5466 0.3734 0.5610 1884TIP3 H162226 6.807 10.560 11.777 -0.2464 0.6824 0.2232 1884TIP3 H262227 6.685 10.481 11.739 0.7034 -1.4315 1.4227 1885TIP3 OH262228 9.243 10.114 0.681 0.3126 0.1472 0.0593 1885TIP3 H162229 9.289 10.109 0.765 -0.6580 -1.0513 0.5517 1885TIP3 H262230 9.306 10.083 0.617 0.4083 -0.9044 0.6394 1886TIP3 OH262231 0.110 9.427 13.498 0.2887 -0.5294 0.1480 1886TIP3 H162232 0.082 9.453 13.585 -0.2264 -0.9916 0.1257 1886TIP3 H262233 0.201 9.454 13.493 0.1097 0.1668 0.5581 1887TIP3 OH262234 1.701 0.141 13.209 0.0130 -0.3821 0.4182 1887TIP3 H162235 1.670 0.120 13.296 -1.3162 1.3174 0.3982 1887TIP3 H262236 1.686 0.235 13.199 1.9459 -0.1302 -0.9307 1888TIP3 OH262237 11.309 11.111 0.211 0.1118 0.6250 -0.1539 1888TIP3 H162238 11.227 11.128 0.259 0.5734 1.2477 0.4355 1888TIP3 H262239 11.378 11.134 0.273 0.8156 -2.3903 0.3174 1889TIP3 OH262240 3.009 3.678 11.072 0.5058 -0.0529 0.0807 1889TIP3 H162241 2.958 3.743 11.121 2.2451 0.4494 1.2928 1889TIP3 H262242 3.099 3.690 11.102 1.1416 -1.8854 -0.9437 1890TIP3 OH262243 11.239 2.353 13.449 0.3910 -0.1005 -0.3991 1890TIP3 H162244 11.260 2.280 13.391 -1.3988 -1.1390 0.1603 1890TIP3 H262245 11.242 2.316 13.537 -1.5056 0.1934 -0.1662 1891TIP3 OH262246 1.974 11.001 11.751 0.0707 0.1034 0.0135 1891TIP3 H162247 1.970 10.944 11.828 -1.4554 0.0592 -0.0736 1891TIP3 H262248 1.957 10.943 11.677 -0.7689 0.5431 -0.1441 1892TIP3 OH262249 3.184 0.733 9.526 -0.4093 0.8270 0.1402 1892TIP3 H162250 3.099 0.770 9.505 -0.6868 0.3806 0.4695 1892TIP3 H262251 3.199 0.667 9.458 0.4363 2.0534 -0.9128 1893TIP3 OH262252 9.890 1.641 10.175 0.1801 -0.5814 -0.2893 1893TIP3 H162253 9.898 1.715 10.115 -0.5166 0.7849 1.2254 1893TIP3 H262254 9.974 1.596 10.169 1.8684 2.1216 0.9751 1894TIP3 OH262255 9.792 5.873 11.929 -0.8075 0.2867 -0.0311 1894TIP3 H162256 9.875 5.859 11.975 -1.7046 2.1463 2.3733 1894TIP3 H262257 9.725 5.843 11.990 -1.9834 -0.3855 -1.5893 1895TIP3 OH262258 3.108 6.955 12.783 -0.1952 0.2352 0.5670 1895TIP3 H162259 3.131 7.007 12.706 0.8698 -0.1382 0.6121 1895TIP3 H262260 3.018 6.981 12.804 0.0684 1.5631 0.1797 1896TIP3 OH262261 1.503 10.596 12.612 0.3190 -0.2982 0.0599 1896TIP3 H162262 1.582 10.590 12.667 -0.4014 1.0597 1.3169 1896TIP3 H262263 1.516 10.529 12.545 1.5608 -1.5932 1.4894 1897TIP3 OH262264 11.266 8.532 10.368 0.3325 -0.0984 -0.0826 1897TIP3 H162265 11.331 8.525 10.438 0.4676 0.4887 -0.1498 1897TIP3 H262266 11.298 8.473 10.300 -0.1713 -1.2460 0.6299 1898TIP3 OH262267 1.906 10.317 10.428 -0.3973 -0.2082 -0.2329 1898TIP3 H162268 1.936 10.233 10.461 0.2318 -1.0739 -2.8123 1898TIP3 H262269 1.811 10.306 10.416 -0.5612 -0.0227 0.8170 1899TIP3 OH262270 11.127 10.967 8.555 -0.2551 -0.0944 -0.3373 1899TIP3 H162271 11.199 10.939 8.612 -0.8257 -0.5205 0.1855 1899TIP3 H262272 11.082 10.886 8.532 0.0566 0.0458 -1.5493 1900TIP3 OH262273 1.517 9.091 1.034 0.3886 -0.2861 0.0659 1900TIP3 H162274 1.516 9.015 1.092 2.1558 0.0131 0.5617 1900TIP3 H262275 1.540 9.056 0.948 -0.3591 -0.4944 -0.0544 1901TIP3 OH262276 2.013 1.479 12.169 0.1870 -0.3923 0.3105 1901TIP3 H162277 1.936 1.454 12.219 -0.0941 0.1909 0.1831 1901TIP3 H262278 2.002 1.573 12.153 -0.2841 -0.7492 -1.7934 1902TIP3 OH262279 4.148 0.651 11.471 -0.4261 -0.2443 -0.0786 1902TIP3 H162280 4.089 0.592 11.518 -1.1698 0.2733 -0.3299 1902TIP3 H262281 4.218 0.595 11.438 -0.6317 -0.8319 0.4602 1903TIP3 OH262282 3.834 7.801 13.339 0.3092 -0.1935 0.1752 1903TIP3 H162283 3.858 7.783 13.430 1.0404 -2.9054 -0.4458 1903TIP3 H262284 3.887 7.877 13.315 1.9660 -0.9126 1.3355 1904TIP3 OH262285 9.629 3.925 8.616 -0.0133 0.1930 -0.2219 1904TIP3 H162286 9.545 3.921 8.570 -1.0206 -1.6894 1.5863 1904TIP3 H262287 9.694 3.928 8.546 -1.5366 1.2101 -1.6841 1905TIP3 OH262288 4.912 11.049 13.135 -0.1903 0.2213 -0.0257 1905TIP3 H162289 4.884 11.139 13.123 -2.1420 -0.4625 -1.2505 1905TIP3 H262290 5.003 11.048 13.106 -0.6671 1.4747 -1.7371 1906TIP3 OH262291 8.980 1.144 10.505 -0.2069 0.3728 0.0289 1906TIP3 H162292 9.047 1.088 10.465 -2.5501 -2.6398 -0.0299 1906TIP3 H262293 8.930 1.177 10.430 -0.9204 -0.3099 0.1975 1907TIP3 OH262294 11.019 3.098 10.740 0.2960 -0.3968 0.2651 1907TIP3 H162295 11.091 3.058 10.692 -0.8355 -0.4663 -1.4748 1907TIP3 H262296 11.059 3.130 10.821 2.3345 -0.1263 -0.7782 1908TIP3 OH262297 5.369 7.584 10.652 0.2435 -0.0177 -0.0273 1908TIP3 H162298 5.397 7.654 10.712 -1.8228 -0.8125 2.0262 1908TIP3 H262299 5.441 7.521 10.653 0.1449 -0.1749 1.9823 1909TIP3 OH262300 10.094 10.207 9.420 0.4080 -0.0214 -0.1764 1909TIP3 H162301 10.071 10.249 9.503 1.9412 0.0533 0.2411 1909TIP3 H262302 10.155 10.269 9.379 0.3332 -0.4599 -0.9634 1910TIP3 OH262303 1.146 2.311 3.671 0.5979 -0.2992 0.5012 1910TIP3 H162304 1.147 2.287 3.578 0.5448 -1.4045 0.7760 1910TIP3 H262305 1.085 2.249 3.711 0.6487 0.1498 1.2857 1911TIP3 OH262306 3.121 0.234 12.308 0.6514 0.0289 -0.4855 1911TIP3 H162307 3.136 0.142 12.333 1.5820 -0.1467 -1.6237 1911TIP3 H262308 3.043 0.231 12.252 -1.1224 0.3571 1.8038 1912TIP3 OH262309 9.614 9.190 12.196 0.4541 -0.5046 0.2621 1912TIP3 H162310 9.608 9.260 12.261 -2.2890 -0.2209 -0.1645 1912TIP3 H262311 9.628 9.111 12.247 -3.5955 -0.6042 1.6022 1913TIP3 OH262312 11.568 8.823 0.142 -0.5532 0.1666 -0.2383 1913TIP3 H162313 11.530 8.910 0.150 2.0550 1.5132 -1.2817 1913TIP3 H262314 11.594 8.816 0.050 0.6408 -1.0890 0.1471 1914TIP3 OH262315 11.587 6.302 10.151 -0.0279 0.4577 0.2507 1914TIP3 H162316 11.597 6.341 10.238 0.2132 0.8134 0.0679 1914TIP3 H262317 11.674 6.269 10.129 -0.4458 -1.0968 0.8204 1915TIP3 OH262318 9.886 9.360 9.420 -0.6194 -0.2574 -0.6595 1915TIP3 H162319 9.916 9.419 9.351 -0.1172 -0.8183 -0.9287 1915TIP3 H262320 9.953 9.291 9.424 0.7347 1.0525 2.0740 1916TIP3 OH262321 9.174 8.622 10.189 0.5415 0.4597 0.5097 1916TIP3 H162322 9.197 8.575 10.270 0.6321 1.2290 0.9438 1916TIP3 H262323 9.223 8.578 10.120 -1.5869 -1.9765 0.3923 1917TIP3 OH262324 0.682 2.113 9.914 -0.0522 0.1371 -0.2015 1917TIP3 H162325 0.683 2.204 9.943 -1.8534 -0.0288 0.5476 1917TIP3 H262326 0.700 2.062 9.994 -0.4250 -0.1951 -0.3260 1918TIP3 OH262327 10.174 0.466 10.231 0.4307 -0.1259 0.2303 1918TIP3 H162328 10.199 0.549 10.190 0.7855 0.5020 1.6238 1918TIP3 H262329 10.094 0.488 10.280 1.5600 -0.0628 2.1547 1919TIP3 OH262330 3.414 7.584 10.683 -0.2168 -0.3375 0.2470 1919TIP3 H162331 3.344 7.621 10.630 -0.3128 1.3641 1.4515 1919TIP3 H262332 3.369 7.547 10.759 0.1594 0.8594 1.0802 1920TIP3 OH262333 10.960 10.933 11.615 0.1959 0.3156 -0.9924 1920TIP3 H162334 11.041 10.961 11.657 -0.6172 -0.7403 1.4685 1920TIP3 H262335 10.956 10.984 11.534 1.5875 2.9910 0.4795 1921TIP3 OH262336 9.992 2.030 10.737 -0.3831 -0.4192 -0.2447 1921TIP3 H162337 10.035 2.060 10.657 0.8680 1.3271 1.0247 1921TIP3 H262338 9.939 2.104 10.765 -0.5915 -0.9143 0.7053 1922TIP3 OH262339 0.741 1.568 11.609 0.3038 0.7944 0.2219 1922TIP3 H162340 0.750 1.491 11.664 1.3559 0.2357 -0.6907 1922TIP3 H262341 0.803 1.632 11.645 -0.5960 1.2565 1.0020 1923TIP3 OH262342 6.273 3.123 12.730 -0.4008 -0.3760 0.0558 1923TIP3 H162343 6.195 3.167 12.764 -0.3169 -1.8625 2.4142 1923TIP3 H262344 6.282 3.045 12.784 2.0202 -0.9338 -1.0011 1924TIP3 OH262345 11.144 5.629 9.292 -0.9123 -0.2335 0.1687 1924TIP3 H162346 11.151 5.679 9.373 1.7438 2.8854 -1.7327 1924TIP3 H262347 11.066 5.665 9.248 0.2202 1.4441 -0.5804 1925TIP3 OH262348 0.208 3.731 8.228 -0.0582 0.0351 0.2390 1925TIP3 H162349 0.127 3.731 8.177 0.4046 0.7530 -0.5185 1925TIP3 H262350 0.250 3.648 8.207 0.5111 0.6578 -1.2062 1926TIP3 OH262351 6.897 3.165 11.033 -0.0742 -0.2355 0.1499 1926TIP3 H162352 6.818 3.131 11.075 -0.8668 -0.6213 -1.5671 1926TIP3 H262353 6.871 3.182 10.942 0.9098 2.8281 0.3312 1927TIP3 OH262354 10.845 10.684 10.352 0.2375 0.0102 0.5477 1927TIP3 H162355 10.912 10.622 10.323 -2.0713 -2.7643 0.7532 1927TIP3 H262356 10.873 10.712 10.439 1.0609 -1.1827 0.6768 1928TIP3 OH262357 9.371 9.515 3.097 -0.3084 0.4020 0.7874 1928TIP3 H162358 9.389 9.584 3.161 0.5025 1.4176 -0.4734 1928TIP3 H262359 9.275 9.516 3.088 -0.2325 3.4428 -1.2890 1929TIP3 OH262360 3.539 10.993 9.900 0.0663 -0.0125 0.2388 1929TIP3 H162361 3.595 10.991 9.977 1.1927 -0.7035 -0.5520 1929TIP3 H262362 3.591 11.039 9.834 1.0126 -3.1215 -1.4008 1930TIP3 OH262363 10.078 1.370 12.040 0.6815 -0.0208 0.3175 1930TIP3 H162364 10.012 1.398 12.103 0.4931 1.0396 -0.3221 1930TIP3 H262365 10.143 1.441 12.040 0.3801 0.2903 -1.0805 1931TIP3 OH262366 3.978 3.100 11.154 -0.0547 0.2751 0.3260 1931TIP3 H162367 4.016 3.041 11.089 2.1096 0.4193 1.3628 1931TIP3 H262368 3.992 3.055 11.238 -0.8080 1.0681 0.8919 1932TIP3 OH262369 1.481 8.689 8.977 -0.1671 0.0519 0.4847 1932TIP3 H162370 1.538 8.642 8.917 -0.0520 0.2603 0.4278 1932TIP3 H262371 1.541 8.743 9.029 -0.1007 -1.3016 1.8803 1933TIP3 OH262372 10.997 10.272 12.273 -0.0852 0.5159 0.4740 1933TIP3 H162373 11.075 10.234 12.314 -0.6136 -0.7301 0.3675 1933TIP3 H262374 10.935 10.282 12.345 -0.6659 -0.7520 0.1700 1934TIP3 OH262375 7.297 3.561 0.555 -0.1197 -0.4982 -0.2772 1934TIP3 H162376 7.304 3.585 0.647 0.1411 1.0261 -0.6734 1934TIP3 H262377 7.210 3.522 0.547 0.2722 -1.6522 0.8166 1935TIP3 OH262378 7.452 3.213 13.534 0.3580 0.3209 0.8577 1935TIP3 H162379 7.464 3.161 13.455 2.2592 -1.3842 2.1660 1935TIP3 H262380 7.404 3.154 13.593 1.9755 0.2453 2.1451 1936TIP3 OH262381 2.273 11.397 0.565 -0.5152 -0.3896 -0.1743 1936TIP3 H162382 2.257 11.351 0.483 -0.7264 0.2957 -0.5280 1936TIP3 H262383 2.198 11.373 0.620 -1.0244 0.1134 -0.6254 1937TIP3 OH262384 8.582 9.579 9.915 -0.0474 -0.3547 -0.5171 1937TIP3 H162385 8.513 9.526 9.875 0.4445 0.1821 -2.1732 1937TIP3 H262386 8.589 9.546 10.005 -2.3355 -0.5256 -0.3336 1938TIP3 OH262387 0.384 6.442 9.468 0.5622 -0.2351 -0.1702 1938TIP3 H162388 0.459 6.474 9.520 0.8322 1.0819 -1.3029 1938TIP3 H262389 0.330 6.520 9.455 1.0559 -0.2316 -2.7330 1939TIP3 OH262390 1.234 1.362 13.202 -0.0323 0.0638 0.0808 1939TIP3 H162391 1.302 1.299 13.222 0.3107 0.6478 0.7983 1939TIP3 H262392 1.277 1.447 13.207 -0.6136 0.3961 -0.3223 1940TIP3 OH262393 4.770 2.640 0.939 -0.1103 0.5431 -0.4280 1940TIP3 H162394 4.698 2.693 0.908 -0.0147 0.6245 -0.5094 1940TIP3 H262395 4.844 2.701 0.947 -0.2599 0.6365 0.4332 1941TIP3 OH262396 2.354 0.635 10.252 0.7477 -0.5604 0.3668 1941TIP3 H162397 2.353 0.542 10.229 0.4892 0.0778 -2.5615 1941TIP3 H262398 2.345 0.681 10.168 -0.2638 2.1135 1.8245 1942TIP3 OH262399 1.580 5.526 9.369 -0.2324 0.3966 0.3005 1942TIP3 H162400 1.648 5.541 9.303 -0.5758 -1.2851 -0.4822 1942TIP3 H262401 1.534 5.610 9.375 1.4553 1.3607 0.3504 1943TIP3 OH262402 9.492 9.361 12.655 0.0738 0.5676 -0.3534 1943TIP3 H162403 9.557 9.316 12.709 1.2269 0.6175 -1.6419 1943TIP3 H262404 9.418 9.375 12.714 -0.5620 -3.3219 0.0748 1944TIP3 OH262405 6.004 9.623 10.876 0.1749 -0.3138 -0.0884 1944TIP3 H162406 6.078 9.615 10.935 -0.1335 -0.4359 0.2857 1944TIP3 H262407 6.042 9.647 10.792 0.5355 0.9227 0.4083 1945TIP3 OH262408 1.056 2.256 12.114 0.2861 -0.4558 -0.1358 1945TIP3 H162409 0.986 2.192 12.102 0.6240 -0.7502 -0.5532 1945TIP3 H262410 1.121 2.234 12.047 0.4345 0.2814 -0.2383 1946TIP3 OH262411 9.667 2.011 8.640 -0.1652 -0.5907 0.5520 1946TIP3 H162412 9.636 2.062 8.565 1.3499 -2.2458 -1.3102 1946TIP3 H262413 9.589 1.999 8.694 -1.5776 -0.1561 -1.2550 1947TIP3 OH262414 1.112 1.560 9.245 0.0291 0.5683 0.2005 1947TIP3 H162415 1.018 1.545 9.240 -0.2497 2.4525 -1.1475 1947TIP3 H262416 1.128 1.584 9.336 -0.6178 -0.6813 0.6660 1948TIP3 OH262417 0.089 8.753 10.757 -0.7184 0.0251 0.0353 1948TIP3 H162418 0.081 8.698 10.679 3.1023 1.6249 -1.7372 1948TIP3 H262419 0.103 8.841 10.723 1.5475 0.7213 2.4491 1949TIP3 OH262420 4.527 0.557 9.658 0.0217 0.0461 -0.1239 1949TIP3 H162421 4.508 0.577 9.566 0.5802 0.2037 -0.2073 1949TIP3 H262422 4.618 0.584 9.670 -0.7347 2.2804 1.1261 1950TIP3 OH262423 1.039 1.837 10.770 -0.2792 0.1767 0.8431 1950TIP3 H162424 1.083 1.883 10.842 1.3746 -1.7288 1.1154 1950TIP3 H262425 1.106 1.829 10.702 -1.3383 0.4829 -0.2778 1951TIP3 OH262426 7.649 4.522 0.658 -0.3022 0.0031 -0.2221 1951TIP3 H162427 7.585 4.567 0.714 0.6031 -0.8706 1.5956 1951TIP3 H262428 7.734 4.540 0.699 0.4081 -0.6615 -1.3455 1952TIP3 OH262429 10.268 8.458 13.103 0.3677 0.5651 0.5841 1952TIP3 H162430 10.172 8.455 13.100 0.4012 -1.3929 -2.1792 1952TIP3 H262431 10.292 8.521 13.035 1.0166 -0.9003 -0.6019 1953TIP3 OH262432 2.272 10.271 13.055 -0.1220 0.1616 -0.6258 1953TIP3 H162433 2.261 10.215 13.132 -0.8686 0.2218 -0.6834 1953TIP3 H262434 2.300 10.211 12.986 0.5937 0.1128 -0.3079 1954TIP3 OH262435 10.298 9.117 9.680 0.7495 0.4482 0.4396 1954TIP3 H162436 10.328 9.041 9.730 -0.5587 -0.5630 -0.2942 1954TIP3 H262437 10.341 9.191 9.724 2.5188 -0.7151 0.8150 1955TIP3 OH262438 10.376 11.371 10.401 -0.2800 0.0048 0.1568 1955TIP3 H162439 10.459 11.350 10.445 -0.6203 -0.5146 0.5527 1955TIP3 H262440 10.365 11.302 10.336 0.7404 1.3270 -1.5080 1956TIP3 OH262441 7.640 4.022 10.907 -0.1812 -0.1076 -0.1485 1956TIP3 H162442 7.654 4.074 10.986 0.2167 -0.1194 -0.2060 1956TIP3 H262443 7.572 4.069 10.859 -1.4228 -0.8301 0.8384 1957TIP3 OH262444 6.413 1.249 11.909 0.0973 0.2261 0.5434 1957TIP3 H162445 6.383 1.226 11.821 0.9510 -0.9280 0.5408 1957TIP3 H262446 6.417 1.345 11.908 -0.2661 0.2445 -0.5432 1958TIP3 OH262447 3.827 5.750 9.453 0.1592 -0.5570 0.2004 1958TIP3 H162448 3.911 5.731 9.496 -0.6553 -1.2613 1.5253 1958TIP3 H262449 3.842 5.832 9.407 1.3838 -0.3210 0.9726 1959TIP3 OH262450 0.366 8.799 11.166 -0.1724 0.0828 -0.3353 1959TIP3 H162451 0.384 8.891 11.181 2.4367 -0.3205 -0.5630 1959TIP3 H262452 0.272 8.789 11.186 -0.4543 2.6835 -0.0745 1960TIP3 OH262453 7.301 10.862 12.694 0.4381 -0.3865 -0.1521 1960TIP3 H162454 7.325 10.778 12.733 -1.1806 -1.4725 -1.3277 1960TIP3 H262455 7.261 10.839 12.610 -0.2269 1.5530 -0.4299 1961TIP3 OH262456 3.075 1.275 8.396 -0.1173 -0.1096 -0.0833 1961TIP3 H162457 2.983 1.270 8.423 -0.7334 1.6190 -1.6274 1961TIP3 H262458 3.095 1.188 8.364 -1.1579 -0.5716 0.4689 1962TIP3 OH262459 9.023 5.085 10.531 0.2555 -0.5870 -0.6623 1962TIP3 H162460 9.038 5.163 10.586 1.5834 -0.6491 -0.9033 1962TIP3 H262461 9.098 5.029 10.548 2.0140 0.4107 -4.2683 1963TIP3 OH262462 3.445 3.602 10.427 -0.0301 -0.1705 -0.2516 1963TIP3 H162463 3.527 3.554 10.437 0.4566 0.7619 0.4093 1963TIP3 H262464 3.441 3.659 10.503 -0.7987 0.5308 -0.7949 1964TIP3 OH262465 5.302 4.997 9.686 -0.1550 0.3615 0.0150 1964TIP3 H162466 5.330 5.020 9.775 1.5474 1.1663 -0.6785 1964TIP3 H262467 5.262 5.078 9.653 -1.6301 -0.2139 0.3398 1965TIP3 OH262468 0.574 10.678 0.577 0.4029 -0.1188 0.1447 1965TIP3 H162469 0.625 10.642 0.504 0.8450 -1.4687 1.0802 1965TIP3 H262470 0.520 10.746 0.537 1.5477 0.0321 -1.2089 1966TIP3 OH262471 10.269 9.436 11.697 0.1713 0.0637 -0.3617 1966TIP3 H162472 10.326 9.509 11.722 2.2957 -1.7292 0.3698 1966TIP3 H262473 10.256 9.447 11.603 2.0634 0.3489 -0.6317 1967TIP3 OH262474 0.806 0.435 8.790 0.1343 -0.3307 -0.8905 1967TIP3 H162475 0.834 0.344 8.796 -0.1586 -0.4267 -0.9788 1967TIP3 H262476 0.710 0.432 8.797 0.2335 0.1807 1.9220 1968TIP3 OH262477 6.199 5.734 2.426 0.7355 0.0848 0.1180 1968TIP3 H162478 6.173 5.693 2.509 0.1760 1.0721 0.4561 1968TIP3 H262479 6.133 5.705 2.363 1.3026 -0.8657 -0.0482 1969TIP3 OH262480 10.977 3.361 10.682 -0.7452 -0.5759 -0.1841 1969TIP3 H162481 10.976 3.266 10.697 0.5453 -0.2522 2.4557 1969TIP3 H262482 11.067 3.381 10.656 -0.7920 0.0317 0.1097 1970TIP3 OH262483 3.977 0.876 3.934 -0.5470 0.4406 0.7171 1970TIP3 H162484 3.897 0.902 3.980 0.0117 1.3100 1.2230 1970TIP3 H262485 4.002 0.792 3.973 1.0522 2.0965 3.5316 1971TIP3 OH262486 7.610 6.288 12.360 0.1255 -0.0800 0.3807 1971TIP3 H162487 7.705 6.276 12.366 0.4953 1.4202 -1.5971 1971TIP3 H262488 7.583 6.233 12.287 -0.5126 -0.2722 0.7474 1972TIP3 OH262489 11.120 10.750 9.513 0.1917 0.1084 -0.4028 1972TIP3 H162490 11.139 10.796 9.594 0.1265 0.0529 -0.3551 1972TIP3 H262491 11.031 10.716 9.525 -0.0702 0.6500 -0.7547 1973TIP3 OH262492 5.587 9.495 9.592 0.1203 0.8005 -0.6449 1973TIP3 H162493 5.660 9.555 9.606 1.4535 -0.8762 -0.0586 1973TIP3 H262494 5.614 9.414 9.635 -1.5213 -0.3043 -1.5768 1974TIP3 OH262495 0.064 3.736 11.789 -0.1866 0.4613 0.5097 1974TIP3 H162496 0.054 3.757 11.882 -0.5552 0.8214 0.3926 1974TIP3 H262497 -0.005 3.787 11.746 -0.4552 -0.2199 0.1157 1975TIP3 OH262498 2.301 6.170 9.895 -0.6791 0.1136 0.3096 1975TIP3 H162499 2.253 6.088 9.886 -0.1276 -0.1865 0.0501 1975TIP3 H262500 2.255 6.217 9.965 -1.8997 0.2410 -0.5445 1976TIP3 OH262501 4.875 9.837 11.085 -0.1141 -0.5905 -0.3979 1976TIP3 H162502 4.901 9.847 11.176 -1.2749 -0.8059 -0.0309 1976TIP3 H262503 4.859 9.743 11.075 -0.0378 -0.5623 -0.8092 1977TIP3 OH262504 3.350 9.721 11.937 0.2543 -0.3701 0.1670 1977TIP3 H162505 3.416 9.775 11.892 0.2098 -0.2692 0.2232 1977TIP3 H262506 3.397 9.642 11.961 0.3642 -0.2845 0.2358 1978TIP3 OH262507 10.813 5.691 10.095 0.2842 0.2761 0.4478 1978TIP3 H162508 10.756 5.740 10.153 0.9893 0.2814 1.1509 1978TIP3 H262509 10.890 5.746 10.084 0.2873 0.1439 -0.2587 1979TIP3 OH262510 11.373 1.066 10.664 -0.1591 -0.0854 0.2046 1979TIP3 H162511 11.327 1.150 10.668 0.8412 0.5752 -1.3620 1979TIP3 H262512 11.397 1.056 10.572 1.2225 -1.2844 0.6660 1980TIP3 OH262513 11.500 4.024 11.040 -0.0589 0.0724 -0.3868 1980TIP3 H162514 11.439 4.077 11.092 1.6092 -0.4320 2.2507 1980TIP3 H262515 11.458 3.939 11.033 0.4249 -0.4194 1.8247 1981TIP3 OH262516 3.481 2.692 12.411 0.3716 -0.3552 -0.2320 1981TIP3 H162517 3.565 2.686 12.365 0.3642 -0.0991 -0.2835 1981TIP3 H262518 3.504 2.722 12.499 0.3074 0.0539 -0.3496 1982TIP3 OH262519 6.713 9.184 12.993 0.4444 0.1364 0.0082 1982TIP3 H162520 6.798 9.174 13.035 0.7859 -1.2590 -0.9144 1982TIP3 H262521 6.658 9.116 13.033 1.3804 -2.7264 -3.0563 1983TIP3 OH262522 0.134 4.691 9.956 -0.1669 -0.1024 0.4535 1983TIP3 H162523 0.169 4.742 9.883 0.1590 1.2057 1.4996 1983TIP3 H262524 0.202 4.692 10.022 -0.5836 -1.0080 0.9180 1984TIP3 OH262525 9.580 8.027 11.365 -0.7470 0.3204 0.2285 1984TIP3 H162526 9.493 8.035 11.327 -0.3727 0.8714 -0.5390 1984TIP3 H262527 9.597 8.112 11.405 0.2417 0.9712 -1.4338 1985TIP3 OH262528 10.882 7.487 9.079 -0.0473 0.1546 -0.6524 1985TIP3 H162529 10.912 7.567 9.123 0.9828 -0.5531 -0.0280 1985TIP3 H262530 10.854 7.517 8.992 0.6798 1.1550 -0.5625 1986TIP3 OH262531 3.311 10.619 11.458 0.2747 0.3804 -0.4228 1986TIP3 H162532 3.268 10.535 11.444 1.2257 0.0962 -1.9273 1986TIP3 H262533 3.283 10.673 11.384 1.3102 0.6605 -0.6344 1987TIP3 OH262534 1.984 4.556 9.406 -0.2038 -0.0218 -0.4577 1987TIP3 H162535 2.041 4.481 9.386 0.6183 0.2965 0.5884 1987TIP3 H262536 1.960 4.591 9.320 -0.2104 -1.1893 -0.9578 1988TIP3 OH262537 1.072 0.396 10.986 -0.2618 0.7234 0.0621 1988TIP3 H162538 1.133 0.368 11.053 -1.0432 -0.0480 0.4730 1988TIP3 H262539 1.069 0.323 10.924 -1.7577 0.1529 0.7552 1989TIP3 OH262540 11.288 6.304 9.889 0.2530 -0.2355 0.1281 1989TIP3 H162541 11.314 6.382 9.840 -0.1201 0.4626 1.0265 1989TIP3 H262542 11.199 6.323 9.919 0.2996 -0.8556 0.6769 1990TIP3 OH262543 7.129 1.836 9.678 -0.4096 0.2438 -0.0993 1990TIP3 H162544 7.089 1.799 9.756 -0.1392 0.4019 0.1187 1990TIP3 H262545 7.146 1.761 9.621 -1.0510 0.1850 -0.2107 1991TIP3 OH262546 9.793 4.225 12.150 0.0509 0.1186 0.5987 1991TIP3 H162547 9.790 4.172 12.229 -0.4292 -0.5779 0.1223 1991TIP3 H262548 9.884 4.219 12.121 0.2937 0.5993 1.2333 1992TIP3 OH262549 0.532 5.935 9.883 0.3518 0.5405 -0.5726 1992TIP3 H162550 0.581 5.852 9.878 2.4309 1.7505 -1.6414 1992TIP3 H262551 0.566 5.977 9.962 -1.5067 -0.0606 0.5910 1993TIP3 OH262552 6.780 9.379 11.040 -0.2237 -0.0660 0.3765 1993TIP3 H162553 6.873 9.392 11.058 0.1127 0.4544 -1.5683 1993TIP3 H262554 6.777 9.298 10.989 -0.7235 0.4247 -0.3896 1994TIP3 OH262555 9.914 1.944 11.920 -0.6627 -0.1121 0.7284 1994TIP3 H162556 9.990 1.970 11.973 -0.9856 1.7065 0.3682 1994TIP3 H262557 9.948 1.878 11.861 0.3826 -0.1333 1.3258 1995TIP3 OH262558 10.702 1.465 9.000 -0.0467 0.1134 0.2170 1995TIP3 H162559 10.644 1.534 9.033 -1.7203 -0.9973 -0.2338 1995TIP3 H262560 10.683 1.461 8.906 -0.6273 -1.4734 0.3617 1996TIP3 OH262561 0.466 1.115 11.165 0.4940 0.0324 0.0226 1996TIP3 H162562 0.427 1.168 11.234 0.5934 0.2055 -0.0527 1996TIP3 H262563 0.521 1.051 11.211 -0.2316 -0.5114 0.1549 1997TIP3 OH262564 1.544 7.511 0.571 -0.7153 0.4387 -0.2791 1997TIP3 H162565 1.477 7.486 0.508 -0.6132 1.2460 -0.7235 1997TIP3 H262566 1.496 7.545 0.646 -0.8831 -1.7283 0.6494 1998TIP3 OH262567 9.292 4.493 13.070 0.5206 -0.3866 -0.1138 1998TIP3 H162568 9.340 4.538 13.139 1.3750 -0.4684 -0.6403 1998TIP3 H262569 9.336 4.519 12.989 -0.5743 -0.1475 -0.6598 1999TIP3 OH262570 7.667 2.787 10.109 -0.0766 0.0825 -0.1576 1999TIP3 H162571 7.720 2.867 10.118 -0.3634 0.2894 -0.2822 1999TIP3 H262572 7.592 2.801 10.167 0.5195 -0.6544 0.8229 2000TIP3 OH262573 0.774 3.333 8.371 -0.2689 0.4586 0.2836 2000TIP3 H162574 0.792 3.239 8.377 0.6070 0.6145 0.3544 2000TIP3 H262575 0.737 3.345 8.283 -0.7821 -0.0077 0.4370 2001TIP3 OH262576 8.142 8.066 13.164 -0.3773 0.3805 -0.1671 2001TIP3 H162577 8.175 8.066 13.075 -0.1325 -0.2358 -0.0792 2001TIP3 H262578 8.161 7.978 13.197 0.0164 0.7684 0.6681 2002TIP3 OH262579 10.008 5.553 9.045 -0.2329 -0.3240 -0.1092 2002TIP3 H162580 9.975 5.469 9.077 1.2337 -1.1038 -0.5164 2002TIP3 H262581 10.103 5.544 9.049 -0.0393 0.9957 -1.0344 2003TIP3 OH262582 0.858 10.159 13.352 -0.4163 -0.0317 -0.5805 2003TIP3 H162583 0.770 10.183 13.383 -0.0711 0.2566 0.1940 2003TIP3 H262584 0.897 10.112 13.426 0.4932 0.8420 -0.4943 2004TIP3 OH262585 4.990 8.397 1.790 0.2839 -0.1889 0.1714 2004TIP3 H162586 5.022 8.467 1.847 1.4021 -0.2209 -0.3903 2004TIP3 H262587 4.896 8.413 1.782 0.2163 0.1933 1.4921 2005TIP3 OH262588 10.299 3.093 9.014 0.4578 0.4765 -0.2101 2005TIP3 H162589 10.367 3.029 9.031 0.2494 0.3980 0.3595 2005TIP3 H262590 10.219 3.041 9.003 -0.7360 0.6784 4.8839 2006TIP3 OH262591 0.443 7.693 8.442 -0.6162 -0.5229 0.5108 2006TIP3 H162592 0.394 7.618 8.475 -1.1884 -1.3365 -1.9794 2006TIP3 H262593 0.384 7.767 8.454 -0.4046 -0.5870 2.1615 2007TIP3 OH262594 10.661 2.388 9.520 0.2441 0.0092 0.0941 2007TIP3 H162595 10.673 2.315 9.580 -0.9441 -0.3117 -0.0364 2007TIP3 H262596 10.743 2.395 9.473 0.2524 -1.4645 -0.1312 2008TIP3 OH262597 2.710 5.742 11.761 0.1477 0.3509 -0.2602 2008TIP3 H162598 2.653 5.743 11.837 -0.2724 -0.0284 -0.5594 2008TIP3 H262599 2.735 5.650 11.751 -1.3858 0.0424 -1.7177 2009TIP3 OH262600 3.555 6.987 9.209 -0.0302 -0.6425 -0.2921 2009TIP3 H162601 3.542 6.990 9.114 -0.4821 0.0339 -0.2159 2009TIP3 H262602 3.485 6.931 9.241 1.0381 -2.1400 -0.4991 2010TIP3 OH262603 3.583 2.683 11.600 -0.3088 -0.1078 0.0301 2010TIP3 H162604 3.535 2.758 11.636 -0.5243 -0.0907 -0.2913 2010TIP3 H262605 3.634 2.720 11.528 -1.1047 -0.4311 -0.7094 2011TIP3 OH262606 10.027 9.951 9.437 0.1656 -0.0860 0.3899 2011TIP3 H162607 10.052 10.043 9.431 3.2788 -0.7996 1.1027 2011TIP3 H262608 10.090 9.904 9.383 -2.6987 -1.7246 -1.8545 2012TIP3 OH262609 1.531 11.498 11.813 0.1530 0.5054 -0.5490 2012TIP3 H162610 1.519 11.584 11.773 -0.6750 -1.0452 -4.0652 2012TIP3 H262611 1.613 11.466 11.776 -1.5579 -1.7437 -2.7083 2013TIP3 OH262612 3.042 1.250 10.765 -0.1547 0.1654 0.1344 2013TIP3 H162613 3.006 1.284 10.683 -0.6302 -0.2650 0.1606 2013TIP3 H262614 3.022 1.157 10.764 0.7202 -0.0314 0.2826 2014TIP3 OH262615 0.742 9.909 11.127 0.2464 0.2142 -0.0831 2014TIP3 H162616 0.655 9.880 11.152 -0.0967 0.2592 -1.1996 2014TIP3 H262617 0.729 9.996 11.089 0.7142 0.0376 -0.6636 2015TIP3 OH262618 3.269 6.711 12.313 0.2098 -0.3958 -0.1864 2015TIP3 H162619 3.203 6.693 12.247 1.5956 -0.0658 -1.7215 2015TIP3 H262620 3.352 6.699 12.268 1.1985 0.5516 1.2930 2016TIP3 OH262621 0.708 3.647 9.476 0.3482 -0.1973 0.2367 2016TIP3 H162622 0.668 3.597 9.404 0.1182 0.5199 -0.1459 2016TIP3 H262623 0.635 3.693 9.516 0.3296 -1.3068 1.5406 2017TIP3 OH262624 8.608 0.276 3.431 -0.3189 0.0965 -0.3154 2017TIP3 H162625 8.700 0.291 3.456 -0.6561 -1.1091 1.8872 2017TIP3 H262626 8.613 0.237 3.344 1.3807 -1.5028 0.4374 2018TIP3 OH262627 3.240 7.399 9.790 0.0643 -0.2454 -0.5162 2018TIP3 H162628 3.171 7.452 9.750 -1.0983 -3.1004 -2.6482 2018TIP3 H262629 3.202 7.371 9.873 0.2508 1.2780 0.1142 2019TIP3 OH262630 10.605 4.330 1.602 -0.0376 -0.4456 -0.4545 2019TIP3 H162631 10.685 4.296 1.643 0.1369 1.3818 0.8016 2019TIP3 H262632 10.626 4.419 1.576 -1.5844 -0.0197 -0.3690 2020TIP3 OH262633 2.501 3.547 11.623 -0.0590 0.1769 -0.1751 2020TIP3 H162634 2.545 3.620 11.666 0.5868 0.9047 -1.9586 2020TIP3 H262635 2.415 3.542 11.664 0.2433 1.3358 0.6204 2021TIP3 OH262636 11.419 10.484 2.739 0.0411 -0.5533 -0.2285 2021TIP3 H162637 11.476 10.468 2.814 -0.1078 1.4355 0.3613 2021TIP3 H262638 11.444 10.417 2.675 -0.1836 -2.6247 1.7423 2022TIP3 OH262639 10.081 3.674 10.447 0.2649 -0.2038 0.6147 2022TIP3 H162640 10.057 3.694 10.538 -0.7542 -1.3539 0.6229 2022TIP3 H262641 10.147 3.605 10.454 0.4663 -0.0249 0.4860 2023TIP3 OH262642 0.645 3.416 10.469 -0.2566 -0.2265 -0.4837 2023TIP3 H162643 0.585 3.393 10.398 0.6230 0.7480 -1.5731 2023TIP3 H262644 0.631 3.510 10.483 -0.2482 -0.3567 0.4864 2024TIP3 OH262645 4.795 6.993 10.253 -0.1223 0.0605 0.2516 2024TIP3 H162646 4.863 7.025 10.194 -1.6136 0.9066 -1.0916 2024TIP3 H262647 4.839 6.984 10.338 1.2505 2.3628 -0.1254 2025TIP3 OH262648 8.337 11.374 11.481 0.3026 -0.0247 -0.0773 2025TIP3 H162649 8.247 11.370 11.451 0.2266 0.6749 0.0289 2025TIP3 H262650 8.388 11.392 11.402 0.2432 0.5064 0.0003 2026TIP3 OH262651 0.462 9.903 2.237 0.5466 0.2394 -0.5344 2026TIP3 H162652 0.448 9.929 2.145 -2.5480 1.5744 0.1994 2026TIP3 H262653 0.487 9.811 2.232 0.5509 0.2882 -2.7097 2027TIP3 OH262654 3.087 3.595 12.814 -0.1595 -0.4276 0.1906 2027TIP3 H162655 3.165 3.568 12.765 -0.2103 1.8221 -1.2473 2027TIP3 H262656 3.121 3.624 12.898 0.5499 0.1929 -0.2883 2028TIP3 OH262657 6.130 3.200 1.557 0.3030 0.2271 0.2602 2028TIP3 H162658 6.120 3.130 1.493 -0.1008 0.5299 -0.0177 2028TIP3 H262659 6.140 3.155 1.641 3.4223 -0.2522 -0.2719 2029TIP3 OH262660 4.575 9.443 10.626 0.0540 0.3587 -0.9131 2029TIP3 H162661 4.528 9.523 10.604 -0.8578 0.4431 1.1305 2029TIP3 H262662 4.507 9.376 10.632 0.3167 0.2052 0.7847 2030TIP3 OH262663 9.763 9.009 11.012 0.2722 0.2356 -0.0086 2030TIP3 H162664 9.726 8.926 11.042 -0.9831 0.0604 -1.8486 2030TIP3 H262665 9.687 9.063 10.991 1.0193 0.5523 -2.1470 2031TIP3 OH262666 10.185 6.938 12.939 -0.1710 0.9064 -0.7581 2031TIP3 H162667 10.129 7.007 12.905 -2.2308 -0.1639 0.2106 2031TIP3 H262668 10.135 6.857 12.924 -0.0662 0.1256 2.3277 2032TIP3 OH262669 8.837 11.509 12.026 0.1967 0.3857 0.2165 2032TIP3 H162670 8.761 11.561 12.052 -0.2714 -0.2131 0.0373 2032TIP3 H262671 8.908 11.542 12.082 -1.0995 -1.9080 3.4669 2033TIP3 OH262672 8.196 5.286 0.240 -0.1802 -0.2313 -0.2672 2033TIP3 H162673 8.190 5.345 0.316 -1.2695 -0.3305 -0.2481 2033TIP3 H262674 8.286 5.294 0.210 0.2042 0.0063 0.8875 2034TIP3 OH262675 8.062 3.852 9.573 -0.2234 0.0673 -0.4826 2034TIP3 H162676 7.986 3.823 9.623 -1.7440 -0.5637 -2.9989 2034TIP3 H262677 8.077 3.783 9.509 3.2586 -0.3816 0.6064 2035TIP3 OH262678 2.928 0.657 10.544 -0.1684 0.1958 0.7831 2035TIP3 H162679 2.848 0.606 10.558 0.0081 -0.0540 0.8856 2035TIP3 H262680 2.902 0.748 10.560 -0.5142 0.1535 0.4785 2036TIP3 OH262681 1.587 9.172 2.805 -0.2660 0.5546 0.0387 2036TIP3 H162682 1.585 9.079 2.784 -0.1644 0.4653 0.4156 2036TIP3 H262683 1.645 9.210 2.739 -0.6445 0.4210 -0.3760 2037TIP3 OH262684 5.572 6.109 11.075 -0.0588 -0.5451 0.0603 2037TIP3 H162685 5.573 6.202 11.057 -0.2297 -0.2192 1.5593 2037TIP3 H262686 5.522 6.101 11.157 -0.8038 -2.0374 -0.5042 2038TIP3 OH262687 9.517 2.210 11.439 0.2636 0.1901 0.4355 2038TIP3 H162688 9.500 2.184 11.529 0.9227 -1.2630 0.1777 2038TIP3 H262689 9.590 2.272 11.445 1.5461 -1.2823 0.8140 2039TIP3 OH262690 7.506 11.538 12.834 -0.0898 0.7529 0.2208 2039TIP3 H162691 7.507 11.454 12.788 -0.0636 0.4262 0.8127 2039TIP3 H262692 7.536 11.601 12.769 -0.7146 0.4050 -0.4268 2040TIP3 OH262693 10.845 1.719 1.866 -0.1132 0.0708 0.4030 2040TIP3 H162694 10.923 1.727 1.810 -0.5145 1.1083 -0.0294 2040TIP3 H262695 10.789 1.792 1.840 -0.5376 0.2851 1.8134 2041TIP3 OH262696 10.172 0.914 13.329 -0.3058 0.7347 -0.3133 2041TIP3 H162697 10.224 0.848 13.284 -0.4045 0.9526 -0.7495 2041TIP3 H262698 10.201 0.997 13.293 1.7143 1.1998 2.0804 2042TIP3 OH262699 9.078 8.806 11.792 0.1244 -0.6746 -0.2568 2042TIP3 H162700 9.140 8.850 11.850 -0.0279 -0.9443 0.1119 2042TIP3 H262701 9.098 8.842 11.705 1.4348 -1.4342 -0.3032 2043TIP3 OH262702 9.651 10.711 9.323 -0.3840 0.0575 0.6517 2043TIP3 H162703 9.730 10.764 9.319 0.6275 -1.4610 -0.3448 2043TIP3 H262704 9.633 10.703 9.417 1.6827 -1.0156 1.0133 2044TIP3 OH262705 5.839 0.066 12.987 0.1371 -0.4109 -0.0680 2044TIP3 H162706 5.864 0.136 12.927 -1.0465 -0.3342 -0.4913 2044TIP3 H262707 5.810 -0.005 12.930 1.0920 -1.1775 0.3659 2045TIP3 OH262708 1.662 5.713 13.569 0.5378 -0.6881 0.3296 2045TIP3 H162709 1.616 5.724 13.652 1.2911 0.7061 0.5824 2045TIP3 H262710 1.607 5.758 13.505 1.2756 0.5465 0.5462 2046TIP3 OH262711 2.362 6.439 10.285 0.0642 -0.3782 -0.3032 2046TIP3 H162712 2.457 6.440 10.272 0.4282 0.5136 1.8896 2046TIP3 H262713 2.328 6.491 10.213 1.6588 2.6582 0.9313 2047TIP3 OH262714 8.973 1.964 9.357 -0.2403 -0.6338 -0.0724 2047TIP3 H162715 8.979 1.870 9.376 0.3157 -1.0183 -1.9295 2047TIP3 H262716 8.913 1.998 9.424 -1.0054 -2.4316 0.2240 2048TIP3 OH262717 5.606 10.710 10.672 0.3036 0.1863 -0.0064 2048TIP3 H162718 5.540 10.643 10.653 1.0701 0.0328 -2.4168 2048TIP3 H262719 5.661 10.671 10.740 -0.2116 -0.9476 -0.2277 2049TIP3 OH262720 2.772 6.201 0.456 0.0100 -1.0529 0.2713 2049TIP3 H162721 2.722 6.192 0.538 1.6327 -1.2539 1.2881 2049TIP3 H262722 2.845 6.141 0.467 1.0785 0.0404 -0.6926 2050TIP3 OH262723 2.610 3.524 12.079 -0.1991 -0.1238 0.2315 2050TIP3 H162724 2.675 3.591 12.102 -1.1742 0.8331 0.2644 2050TIP3 H262725 2.662 3.449 12.050 0.9706 -0.0215 1.9388 2051TIP3 OH262726 4.541 2.094 11.597 -0.1521 0.1484 -0.1815 2051TIP3 H162727 4.550 2.153 11.671 1.1584 1.8437 -1.6271 2051TIP3 H262728 4.480 2.138 11.538 0.5232 -0.1118 -1.0992 2052TIP3 OH262729 3.474 3.071 9.771 -0.0928 0.4657 -0.3308 2052TIP3 H162730 3.424 3.119 9.705 0.2425 0.2260 -0.7711 2052TIP3 H262731 3.476 3.129 9.847 -2.2416 -0.1085 0.2129 2053TIP3 OH262732 2.261 5.648 10.787 0.0038 -0.4831 -0.2755 2053TIP3 H162733 2.185 5.690 10.748 0.1263 -2.1613 -2.4758 2053TIP3 H262734 2.225 5.581 10.845 -0.1533 0.7336 1.1051 2054TIP3 OH262735 11.249 0.125 10.711 -1.0959 0.1725 0.0380 2054TIP3 H162736 11.320 0.064 10.730 -0.6580 0.8526 0.6114 2054TIP3 H262737 11.204 0.086 10.635 -0.8897 -0.9044 0.4428 2055TIP3 OH262738 9.648 1.412 10.714 -0.7718 0.2671 0.3151 2055TIP3 H162739 9.740 1.391 10.727 -0.8817 -1.4620 -1.2831 2055TIP3 H262740 9.648 1.497 10.670 0.0565 0.2500 0.2782 2056TIP3 OH262741 8.462 1.648 10.904 0.9621 -0.1705 0.2369 2056TIP3 H162742 8.393 1.701 10.864 2.0151 2.3113 1.4699 2056TIP3 H262743 8.524 1.631 10.833 -0.9382 -2.7069 -0.9628 2057TIP3 OH262744 4.457 11.024 11.316 -0.2170 0.0078 -0.0176 2057TIP3 H162745 4.370 11.039 11.278 -0.5577 0.0813 0.7865 2057TIP3 H262746 4.445 11.037 11.410 1.0946 2.0359 -0.0732 2058TIP3 OH262747 2.544 8.685 10.998 -0.0096 0.1101 0.2982 2058TIP3 H162748 2.563 8.603 11.045 -0.7002 0.2536 0.8415 2058TIP3 H262749 2.554 8.662 10.906 0.8612 -0.3108 0.4794 2059TIP3 OH262750 10.726 0.650 8.934 0.4686 -0.0861 0.0714 2059TIP3 H162751 10.768 0.570 8.965 0.9532 0.6923 1.4809 2059TIP3 H262752 10.761 0.719 8.989 1.6281 1.4454 -2.4348 2060TIP3 OH262753 3.869 0.068 11.183 0.2180 -0.5699 -0.0361 2060TIP3 H162754 3.827 0.150 11.210 1.5115 -0.0214 0.3770 2060TIP3 H262755 3.912 0.090 11.100 1.2172 -0.5914 0.4585 2061TIP3 OH262756 9.341 1.830 12.319 0.2836 -0.2476 0.1072 2061TIP3 H162757 9.402 1.884 12.370 0.9800 -0.7941 -0.1362 2061TIP3 H262758 9.303 1.891 12.255 1.5682 -0.1753 -0.6125 2062TIP3 OH262759 9.632 10.769 11.602 0.5554 -0.0003 0.2071 2062TIP3 H162760 9.620 10.737 11.513 0.2441 3.8507 -1.3327 2062TIP3 H262761 9.671 10.695 11.649 -2.7759 -3.5328 -1.9824 2063TIP3 OH262762 9.541 0.788 11.549 -0.0081 0.2422 -0.2834 2063TIP3 H162763 9.511 0.841 11.476 -1.4093 -0.2599 -0.1222 2063TIP3 H262764 9.608 0.731 11.512 -2.4612 -1.8465 -1.9271 2064TIP3 OH262765 9.645 7.402 10.362 -0.1901 0.5698 -0.0928 2064TIP3 H162766 9.692 7.480 10.332 -1.9071 2.0644 0.9154 2064TIP3 H262767 9.552 7.422 10.348 -0.6724 -1.5331 -0.3088 2065TIP3 OH262768 8.957 2.518 9.864 0.3066 0.3217 -0.5744 2065TIP3 H162769 8.918 2.583 9.923 -0.4146 -0.9507 0.3925 2065TIP3 H262770 8.924 2.542 9.778 -0.1306 1.1000 -0.2063 2066TIP3 OH262771 11.075 0.148 9.002 -0.2402 -0.5863 -0.1712 2066TIP3 H162772 11.114 0.144 8.915 0.7807 -1.4618 0.3026 2066TIP3 H262773 11.037 0.062 9.016 1.3509 -1.1587 0.9989 2067TIP3 OH262774 0.604 1.275 10.078 0.1082 -0.1532 -0.0477 2067TIP3 H162775 0.532 1.335 10.098 1.3627 2.6759 -3.2765 2067TIP3 H262776 0.676 1.303 10.135 -0.4518 -1.3587 1.3444 2068TIP3 OH262777 0.409 0.744 10.996 0.8452 0.0900 0.3415 2068TIP3 H162778 0.322 0.752 10.958 1.4744 1.3489 -0.9128 2068TIP3 H262779 0.395 0.744 11.091 -0.5749 -0.6817 0.1427 2069TIP3 OH262780 10.447 8.386 10.208 0.4527 -0.1513 -0.4438 2069TIP3 H162781 10.480 8.395 10.119 2.7644 -0.7396 0.2888 2069TIP3 H262782 10.355 8.360 10.197 1.0912 -1.7940 -2.6955 2070TIP3 OH262783 9.425 2.336 9.041 -0.1297 0.7422 -0.3766 2070TIP3 H162784 9.400 2.389 9.116 0.6346 0.0500 0.3826 2070TIP3 H262785 9.344 2.291 9.015 -0.6414 1.8019 -0.6566 2071TIP3 OH262786 4.775 0.332 8.997 0.0817 0.3742 -0.0804 2071TIP3 H162787 4.737 0.267 8.938 -1.0928 1.2185 -0.2724 2071TIP3 H262788 4.818 0.395 8.939 -1.8783 1.7206 -0.1421 2072TIP3 OH262789 1.054 1.731 11.600 -0.1284 0.1289 -0.1317 2072TIP3 H162790 1.148 1.732 11.621 -0.6907 -1.2717 3.0306 2072TIP3 H262791 1.045 1.659 11.538 0.6830 -1.2054 1.2102 2073TIP3 OH262792 11.561 9.173 11.809 0.8365 -0.0326 -0.5828 2073TIP3 H162793 11.632 9.124 11.851 1.3584 2.1085 1.2610 2073TIP3 H262794 11.501 9.194 11.881 0.0065 0.9565 -1.5188 2074TIP3 OH262795 3.498 0.387 0.401 0.6980 -0.1636 -0.4943 2074TIP3 H162796 3.459 0.364 0.486 -2.1222 2.0569 -0.9987 2074TIP3 H262797 3.470 0.318 0.342 1.7547 -1.1572 0.1409 2075TIP3 OH262798 7.070 2.934 10.933 -0.1920 -0.4295 0.0369 2075TIP3 H162799 7.031 2.858 10.890 -0.6353 -1.7666 2.5800 2075TIP3 H262800 7.000 2.970 10.987 0.6234 0.5080 0.5123 2076TIP3 OH262801 2.743 11.061 11.114 0.2011 -0.2987 -0.6798 2076TIP3 H162802 2.806 11.015 11.059 0.1899 -0.3714 -0.6325 2076TIP3 H262803 2.658 11.022 11.092 0.5158 -2.6131 1.6541 2077TIP3 OH262804 6.747 10.124 8.695 -0.2321 -0.8764 -0.7071 2077TIP3 H162805 6.816 10.137 8.760 -0.5643 -0.2911 -0.4600 2077TIP3 H262806 6.745 10.206 8.646 -0.2073 -1.1940 -1.2446 2078TIP3 OH262807 10.776 1.617 0.293 0.0277 0.1641 0.2520 2078TIP3 H162808 10.796 1.703 0.330 0.4690 0.5594 -0.8805 2078TIP3 H262809 10.725 1.635 0.215 1.4071 -0.5105 -0.8491 2079TIP3 OH262810 3.902 10.936 0.437 -0.5958 0.3650 0.5816 2079TIP3 H162811 3.897 10.940 0.342 1.4629 1.3561 0.4561 2079TIP3 H262812 3.968 10.868 0.454 -1.5892 -0.4461 1.3650 2080TIP3 OH262813 0.999 5.340 9.324 -0.1315 0.4595 -0.6036 2080TIP3 H162814 0.988 5.432 9.299 -1.7348 0.4157 -0.1992 2080TIP3 H262815 0.918 5.298 9.294 1.0878 -1.0980 -1.8755 2081TIP3 OH262816 2.851 10.055 1.293 -0.2078 -0.1950 0.7211 2081TIP3 H162817 2.889 10.110 1.362 -1.1264 0.7627 0.4904 2081TIP3 H262818 2.769 10.098 1.271 -0.8615 -1.5756 0.3864 2082TIP3 OH262819 9.242 0.008 11.636 -0.3185 -0.3534 0.8722 2082TIP3 H162820 9.191 0.046 11.565 -0.2569 1.4864 1.7680 2082TIP3 H262821 9.250 0.078 11.701 1.1200 -1.4214 1.9194 2083TIP3 OH262822 10.761 8.628 11.403 -0.2609 0.4193 0.2230 2083TIP3 H162823 10.777 8.613 11.496 0.6778 1.5375 0.2773 2083TIP3 H262824 10.707 8.555 11.375 1.5776 -1.3409 1.0634 2084TIP3 OH262825 4.114 3.184 4.666 0.0642 -0.6101 -0.1009 2084TIP3 H162826 4.200 3.182 4.623 -0.6765 1.4112 -1.8279 2084TIP3 H262827 4.113 3.267 4.713 -1.4895 0.1702 -1.4102 2085TIP3 OH262828 0.735 4.106 4.391 -0.5678 0.4748 0.8867 2085TIP3 H162829 0.756 4.089 4.299 -2.5165 -0.2460 0.5248 2085TIP3 H262830 0.792 4.048 4.440 -0.6635 -0.3488 0.0496 2086TIP3 OH262831 4.429 0.424 8.446 0.0753 -0.9459 -0.3792 2086TIP3 H162832 4.360 0.480 8.411 -0.1613 -1.5024 -0.8102 2086TIP3 H262833 4.434 0.350 8.385 1.0098 -0.9417 -0.3259 2087TIP3 OH262834 5.362 7.243 9.428 -0.0441 -0.2285 -0.1512 2087TIP3 H162835 5.415 7.165 9.411 -0.1139 -0.5076 0.8548 2087TIP3 H262836 5.297 7.244 9.357 -0.5956 -1.5788 0.3078 2088TIP3 OH262837 0.345 6.255 9.675 -0.4108 -0.1010 0.0063 2088TIP3 H162838 0.364 6.161 9.671 -0.4352 -0.1111 0.1046 2088TIP3 H262839 0.369 6.289 9.589 -0.4850 -0.2131 -0.0578 2089TIP3 OH262840 2.987 2.036 9.655 -0.1781 0.3182 0.0197 2089TIP3 H162841 2.993 2.124 9.616 1.1436 0.8831 1.4097 2089TIP3 H262842 2.988 1.977 9.580 -1.1334 1.4690 -0.9598 2090TIP3 OH262843 1.560 0.590 12.377 0.2144 -0.0503 -0.2090 2090TIP3 H162844 1.568 0.495 12.372 0.7857 0.0182 -0.5918 2090TIP3 H262845 1.469 0.608 12.350 0.1370 -0.4746 -0.2344 2091TIP3 OH262846 3.223 6.260 12.104 -0.5034 0.3971 0.5007 2091TIP3 H162847 3.258 6.332 12.051 -0.5511 0.3963 0.4682 2091TIP3 H262848 3.164 6.213 12.046 0.6241 -0.5379 0.0584 2092TIP3 OH262849 1.803 1.844 9.889 -0.5960 0.4346 -0.3084 2092TIP3 H162850 1.782 1.759 9.929 0.5910 -0.1784 -0.9568 2092TIP3 H262851 1.868 1.883 9.948 -0.2767 0.3860 -0.6315 2093TIP3 OH262852 5.134 3.488 10.223 0.4210 -0.6698 0.4730 2093TIP3 H162853 5.188 3.567 10.222 -0.3122 -0.1528 0.7684 2093TIP3 H262854 5.107 3.476 10.132 -0.3559 0.0563 0.5963 2094TIP3 OH262855 3.957 3.205 0.247 0.2259 -0.5702 -0.2625 2094TIP3 H162856 3.935 3.127 0.297 -0.3533 0.2821 0.8429 2094TIP3 H262857 4.029 3.177 0.190 1.8988 -1.2151 2.0454 2095TIP3 OH262858 10.809 3.269 0.570 0.5028 -0.7252 -0.4826 2095TIP3 H162859 10.839 3.179 0.558 -2.7725 -1.8328 -1.4695 2095TIP3 H262860 10.784 3.299 0.482 -1.3426 -0.0584 0.2030 2096TIP3 OH262861 5.370 2.298 9.491 -0.3078 0.3265 -0.5320 2096TIP3 H162862 5.381 2.212 9.531 -0.0258 -0.6701 -2.6307 2096TIP3 H262863 5.278 2.321 9.508 0.1233 0.5882 1.7678 2097TIP3 OH262864 6.509 5.356 10.416 -0.2514 0.0079 -0.1864 2097TIP3 H162865 6.595 5.343 10.456 0.1331 1.1914 -0.5862 2097TIP3 H262866 6.465 5.420 10.472 -0.8859 -0.6035 0.0240 2098TIP3 OH262867 6.929 2.614 10.466 0.3979 0.0527 -0.4804 2098TIP3 H162868 6.911 2.651 10.552 0.2789 -0.1730 -0.4067 2098TIP3 H262869 6.893 2.678 10.405 1.1385 0.5658 -0.3831 2099TIP3 OH262870 9.766 0.294 1.406 0.0478 -0.0803 0.7048 2099TIP3 H162871 9.733 0.218 1.357 1.5873 -0.3063 -0.0406 2099TIP3 H262872 9.743 0.275 1.497 -0.9037 -0.7166 0.3515 2100TIP3 OH262873 7.332 3.469 9.234 -0.4372 0.3578 -0.5300 2100TIP3 H162874 7.292 3.431 9.157 -0.8017 1.9113 -1.1419 2100TIP3 H262875 7.401 3.407 9.259 0.1562 0.1492 -2.5157 2101TIP3 OH262876 11.207 7.565 9.678 -0.1083 0.3019 0.0276 2101TIP3 H162877 11.278 7.525 9.628 -0.1220 0.4676 -0.1256 2101TIP3 H262878 11.173 7.634 9.621 0.5747 1.2101 0.6915 2102TIP3 OH262879 1.231 8.959 9.195 0.0891 0.1284 -0.2518 2102TIP3 H162880 1.172 8.974 9.268 -0.1031 0.9824 -0.5675 2102TIP3 H262881 1.308 9.013 9.215 -0.2324 0.8688 -0.9799 2103TIP3 OH262882 1.639 2.453 8.561 0.4021 -0.3103 0.4358 2103TIP3 H162883 1.573 2.516 8.535 -1.6849 -1.8991 1.5657 2103TIP3 H262884 1.721 2.503 8.564 -0.7741 1.8038 -0.6842 2104TIP3 OH262885 0.426 10.107 11.306 -0.1290 0.4301 -0.6793 2104TIP3 H162886 0.393 10.159 11.233 0.0190 1.5308 0.0173 2104TIP3 H262887 0.348 10.077 11.352 -0.2085 1.2851 -0.2386 2105TIP3 OH262888 4.113 11.014 10.476 0.3358 0.7701 -0.0669 2105TIP3 H162889 4.160 10.987 10.397 1.9316 1.4897 0.5882 2105TIP3 H262890 4.170 10.986 10.548 -1.0511 0.1961 0.8505 2106TIP3 OH262891 4.238 1.217 10.609 0.1873 -0.5827 -0.1171 2106TIP3 H162892 4.259 1.139 10.660 -1.6063 -0.7950 0.3670 2106TIP3 H262893 4.205 1.182 10.526 -2.3979 -0.4884 0.7759 2107TIP3 OH262894 8.014 4.114 11.020 -0.5110 -0.0256 -0.1715 2107TIP3 H162895 8.100 4.070 11.024 0.1373 0.8596 -2.5517 2107TIP3 H262896 7.976 4.082 10.938 -1.4928 1.2862 -0.2400 2108TIP3 OH262897 11.328 2.212 12.187 -0.1714 0.2372 -0.3727 2108TIP3 H162898 11.376 2.180 12.111 0.0930 -0.9964 0.2731 2108TIP3 H262899 11.342 2.306 12.187 -0.1260 0.2530 -1.8053 2109TIP3 OH262900 4.720 6.929 11.028 -0.5533 -0.2852 -0.9913 2109TIP3 H162901 4.774 6.891 11.098 1.0719 0.8801 -1.5742 2109TIP3 H262902 4.764 6.904 10.947 -1.5020 -0.2142 -1.5446 2110TIP3 OH262903 11.229 6.874 10.374 0.0731 -0.3072 0.0448 2110TIP3 H162904 11.213 6.869 10.468 -0.1673 1.4464 0.1405 2110TIP3 H262905 11.167 6.940 10.343 -0.0655 -1.0846 -1.4056 2111TIP3 OH262906 8.526 2.074 3.051 0.1831 0.0427 0.2190 2111TIP3 H162907 8.561 1.984 3.048 1.3828 0.5257 -1.5577 2111TIP3 H262908 8.539 2.101 3.142 0.4980 -1.3239 0.6027 2112TIP3 OH262909 8.274 1.637 11.994 -0.1994 0.2119 0.7550 2112TIP3 H162910 8.215 1.695 11.946 0.0391 -0.9681 -1.0536 2112TIP3 H262911 8.222 1.558 12.010 0.6014 -0.5145 -0.1241 2113TIP3 OH262912 8.239 0.288 2.387 0.1766 -0.6449 0.5172 2113TIP3 H162913 8.219 0.332 2.469 -1.9298 -2.4034 1.0353 2113TIP3 H262914 8.298 0.217 2.412 1.3467 0.1700 0.1235 2114TIP3 OH262915 3.757 2.471 0.903 0.2164 -0.5566 0.8144 2114TIP3 H162916 3.842 2.509 0.879 -0.0192 -0.3205 0.3283 2114TIP3 H262917 3.761 2.381 0.869 -0.2329 -0.1292 -0.4383 2115TIP3 OH262918 0.017 0.580 0.184 0.8071 -0.2309 -0.8249 2115TIP3 H162919 0.013 0.601 0.277 -0.8635 -0.4772 -0.8044 2115TIP3 H262920 0.102 0.613 0.155 1.2505 0.0585 0.7280 2116TIP3 OH262921 5.147 1.591 10.146 -0.1610 -0.5560 -0.0607 2116TIP3 H162922 5.135 1.554 10.058 0.0641 -0.2422 -0.2247 2116TIP3 H262923 5.060 1.622 10.171 -1.0233 -3.6551 1.2334 2117TIP3 OH262924 10.784 9.723 10.951 0.2551 0.1712 -0.3495 2117TIP3 H162925 10.769 9.815 10.971 0.6787 0.0272 0.7293 2117TIP3 H262926 10.711 9.697 10.895 1.0010 1.5750 -2.0637 2118TIP3 OH262927 11.052 11.288 11.379 -0.0634 -0.2125 0.9468 2118TIP3 H162928 11.023 11.290 11.470 0.2219 -3.1645 1.2020 2118TIP3 H262929 11.147 11.274 11.384 0.1126 0.5867 0.1597 2119TIP3 OH262930 6.180 4.675 12.132 0.9110 -0.3002 -0.1058 2119TIP3 H162931 6.150 4.584 12.124 -0.0767 0.1555 -2.0972 2119TIP3 H262932 6.269 4.674 12.097 1.1762 -0.6169 0.5586 2120TIP3 OH262933 4.738 8.709 1.062 -0.3074 -0.1805 0.7984 2120TIP3 H162934 4.784 8.749 0.988 -0.3366 1.6231 1.6791 2120TIP3 H262935 4.646 8.712 1.039 -0.1974 -1.3905 0.1315 2121TIP3 OH262936 3.232 0.880 10.274 0.2657 0.3390 -0.0120 2121TIP3 H162937 3.225 0.785 10.267 0.1117 0.3623 -0.1941 2121TIP3 H262938 3.144 0.908 10.301 0.6593 0.3158 1.3337 2122TIP3 OH262939 2.063 9.141 13.028 -0.2275 0.2161 -0.4113 2122TIP3 H162940 2.030 9.180 13.109 -0.5871 0.7666 -0.8233 2122TIP3 H262941 2.124 9.206 12.993 0.6862 -0.4350 -0.0890 2123TIP3 OH262942 10.173 0.983 9.239 -0.2773 -0.3125 -0.5320 2123TIP3 H162943 10.143 0.920 9.304 -0.2785 0.2957 0.0618 2123TIP3 H262944 10.109 1.055 9.244 -0.6488 -0.5400 -1.6507 2124TIP3 OH262945 9.426 2.968 9.395 -0.0964 -1.2748 0.6210 2124TIP3 H162946 9.334 2.963 9.368 -0.3858 1.3821 0.8634 2124TIP3 H262947 9.472 3.001 9.317 -0.1834 1.8609 1.7595 2125TIP3 OH262948 10.159 5.376 12.215 -0.4458 -0.5859 0.0945 2125TIP3 H162949 10.188 5.455 12.170 -2.2128 -0.2583 -0.5696 2125TIP3 H262950 10.147 5.402 12.306 1.0540 -0.6853 0.3439 2126TIP3 OH262951 10.311 6.044 12.373 0.5422 -0.0135 -0.2643 2126TIP3 H162952 10.286 6.131 12.341 -0.0568 -0.6540 -1.6244 2126TIP3 H262953 10.336 5.996 12.294 -0.6753 -1.5624 0.2436 2127TIP3 OH262954 10.758 10.498 0.065 -0.5407 -0.0727 -0.2382 2127TIP3 H162955 10.835 10.485 0.009 -0.3605 2.4290 -0.6670 2127TIP3 H262956 10.721 10.581 0.037 -2.5321 -0.4575 1.0197 2128TIP3 OH262957 11.142 2.235 8.566 0.5556 0.2213 -0.0149 2128TIP3 H162958 11.238 2.231 8.567 0.5831 0.6362 -0.7147 2128TIP3 H262959 11.115 2.149 8.533 0.7122 0.4658 -0.7727 2129TIP3 OH262960 2.187 0.244 12.005 -0.6209 -0.0266 -0.1482 2129TIP3 H162961 2.135 0.316 12.041 -0.4714 -0.4240 0.8984 2129TIP3 H262962 2.171 0.247 11.911 -2.2565 0.0682 0.1143 2130TIP3 OH262963 0.412 3.983 1.115 0.3908 0.2884 0.2532 2130TIP3 H162964 0.429 3.889 1.107 -0.1589 0.3487 -2.1709 2130TIP3 H262965 0.496 4.024 1.094 0.4213 0.3706 0.5271 2131TIP3 OH262966 7.749 5.003 13.182 -0.1729 0.8980 -0.2716 2131TIP3 H162967 7.793 4.918 13.190 -0.2777 0.8853 0.1591 2131TIP3 H262968 7.672 4.985 13.128 -0.5293 0.5962 0.3347 2132TIP3 OH262969 2.272 9.629 9.028 0.0845 -0.4677 -0.1801 2132TIP3 H162970 2.214 9.555 9.014 0.0028 -0.6310 0.9511 2132TIP3 H262971 2.344 9.594 9.081 0.0244 0.2499 0.4007 2133TIP3 OH262972 8.598 0.424 13.393 -0.1694 -0.2771 -0.0147 2133TIP3 H162973 8.581 0.449 13.302 -0.3229 0.7002 0.2755 2133TIP3 H262974 8.683 0.381 13.390 1.4221 2.6551 -0.1626 2134TIP3 OH262975 2.498 8.845 9.904 0.4487 -0.4179 0.1983 2134TIP3 H162976 2.508 8.763 9.953 1.3591 0.1705 1.0353 2134TIP3 H262977 2.514 8.821 9.813 -2.9913 -1.9016 -0.1887 2135TIP3 OH262978 1.677 3.189 8.550 0.5904 0.1486 0.3019 2135TIP3 H162979 1.586 3.165 8.532 0.8209 -0.7255 0.2658 2135TIP3 H262980 1.675 3.227 8.638 0.4894 -1.7449 1.1522 2136TIP3 OH262981 8.244 4.016 10.278 0.5974 0.5361 0.0567 2136TIP3 H162982 8.214 3.927 10.295 0.6061 0.2269 -1.3989 2136TIP3 H262983 8.202 4.069 10.346 -1.3086 -0.2392 -0.4516 2137TIP3 OH262984 3.037 5.282 10.979 -0.1854 -0.4628 -0.2043 2137TIP3 H162985 3.036 5.192 10.948 0.3647 -0.1684 -1.1049 2137TIP3 H262986 3.122 5.293 11.022 0.2503 -0.0340 -1.1556 2138TIP3 OH262987 1.075 3.627 8.892 0.0811 0.0262 0.2519 2138TIP3 H162988 1.076 3.653 8.800 -0.3877 0.0216 0.2402 2138TIP3 H262989 1.082 3.710 8.940 0.9869 -0.0241 0.2150 2139TIP3 OH262990 2.753 4.793 11.690 0.8459 0.5731 0.4773 2139TIP3 H162991 2.704 4.869 11.721 -1.1845 -1.4888 2.6797 2139TIP3 H262992 2.761 4.736 11.767 1.3533 -1.9345 -1.3089 2140TIP3 OH262993 6.526 4.747 12.323 0.1311 -0.2724 0.4904 2140TIP3 H162994 6.552 4.719 12.410 -0.0210 -2.1477 -0.0323 2140TIP3 H262995 6.549 4.674 12.266 0.1536 0.8768 -1.0396 2141TIP3 OH262996 3.019 5.519 9.333 0.0350 0.2426 0.2344 2141TIP3 H162997 3.064 5.527 9.248 0.2209 -2.9592 -0.1124 2141TIP3 H262998 2.986 5.429 9.333 -2.6864 1.1281 2.3118 2142TIP3 OH262999 0.383 0.397 11.364 0.0309 0.1904 0.0380 2142TIP3 H163000 0.431 0.332 11.415 0.2635 -1.9509 -2.6828 2142TIP3 H263001 0.294 0.394 11.400 0.3678 -0.5840 0.8560 2143TIP3 OH263002 0.802 0.698 12.816 0.3990 -0.3331 0.3660 2143TIP3 H163003 0.759 0.761 12.873 0.5271 -2.0612 2.4784 2143TIP3 H263004 0.731 0.656 12.769 -0.1441 -1.7544 2.3426 2144TIP3 OH263005 0.873 11.308 9.386 0.4336 0.5792 0.8740 2144TIP3 H163006 0.917 11.323 9.470 -0.6340 0.3253 1.4910 2144TIP3 H263007 0.783 11.336 9.400 -0.2727 -1.3498 0.4365 2145TIP3 OH263008 2.061 2.131 8.460 0.1143 0.7603 -0.4398 2145TIP3 H163009 1.986 2.140 8.402 -1.2285 0.7251 1.1994 2145TIP3 H263010 2.049 2.045 8.502 -0.1769 1.6472 1.4193 2146TIP3 OH263011 3.006 6.365 8.729 -0.4081 0.0610 0.8162 2146TIP3 H163012 3.050 6.395 8.650 -0.5508 -1.2138 0.2316 2146TIP3 H263013 3.022 6.435 8.793 0.1742 0.8554 -0.1593 2147TIP3 OH263014 1.980 3.654 8.557 0.0940 0.8388 -0.1678 2147TIP3 H163015 2.041 3.628 8.489 0.9161 0.4480 0.6986 2147TIP3 H263016 2.034 3.694 8.624 -0.8133 2.0944 -0.1490 2148TIP3 OH263017 9.097 5.234 12.372 -0.3801 0.0284 -0.0925 2148TIP3 H163018 9.123 5.199 12.458 2.0067 -0.4474 -0.9293 2148TIP3 H263019 9.025 5.177 12.344 0.5639 -1.5121 0.4685 2149TIP3 OH263020 4.355 3.219 4.497 0.0765 -0.4883 0.3778 2149TIP3 H163021 4.388 3.265 4.420 -0.0115 -0.5747 0.2853 2149TIP3 H263022 4.416 3.240 4.567 -1.1491 1.5620 0.9182 2150TIP3 OH263023 9.654 6.861 13.110 0.6346 0.0084 0.2947 2150TIP3 H163024 9.624 6.949 13.087 1.5386 0.2301 -0.1100 2150TIP3 H263025 9.747 6.872 13.130 0.8008 -0.8812 0.0745 2151TIP3 OH263026 0.252 2.850 10.267 0.6621 0.1662 -0.8352 2151TIP3 H163027 0.240 2.944 10.271 -0.7397 0.1122 -2.6634 2151TIP3 H263028 0.192 2.815 10.332 1.1116 0.5013 -0.2250 2152TIP3 OH263029 2.403 2.129 9.706 0.4050 -0.1549 0.3633 2152TIP3 H163030 2.493 2.117 9.675 0.5335 -0.9390 0.9972 2152TIP3 H263031 2.373 2.209 9.664 1.5255 0.2994 0.4098 2153TIP3 OH263032 3.897 3.298 13.441 0.7325 -0.2371 0.4676 2153TIP3 H163033 3.882 3.203 13.439 4.9135 -1.0570 0.5418 2153TIP3 H263034 3.874 3.323 13.531 -0.5473 -1.0755 0.4110 2154TIP3 OH263035 6.094 2.929 9.977 0.4255 -0.9875 0.0348 2154TIP3 H163036 6.068 2.907 9.888 0.8362 0.7048 -0.5265 2154TIP3 H263037 6.098 3.024 9.979 2.7142 -1.0405 1.2158 2155TIP3 OH263038 5.251 10.574 2.455 0.0580 -0.2267 0.2834 2155TIP3 H163039 5.329 10.529 2.422 1.2216 2.3604 -0.7214 2155TIP3 H263040 5.202 10.596 2.376 0.5815 2.0437 0.5318 2156TIP3 OH263041 4.083 11.126 12.532 0.1699 0.3483 0.0462 2156TIP3 H163042 4.057 11.207 12.576 -1.1093 0.8023 -1.4523 2156TIP3 H263043 4.001 11.081 12.516 0.8231 -0.9515 0.2638 2157TIP3 OH263044 9.261 9.553 10.368 -0.2506 -0.2570 0.2491 2157TIP3 H163045 9.241 9.647 10.368 -1.1647 -0.4376 -0.2681 2157TIP3 H263046 9.335 9.545 10.308 0.4492 0.2442 1.0265 2158TIP3 OH263047 3.591 6.537 12.445 -0.1476 0.1567 -0.2321 2158TIP3 H163048 3.544 6.468 12.397 0.0946 -0.7398 0.7882 2158TIP3 H263049 3.655 6.570 12.382 -0.1566 -0.6663 -0.6968 2159TIP3 OH263050 7.827 3.866 1.295 0.5593 -0.0797 -0.1657 2159TIP3 H163051 7.918 3.867 1.325 0.4188 -0.9367 0.3133 2159TIP3 H263052 7.803 3.958 1.287 0.2765 0.2543 3.3594 2160TIP3 OH263053 9.871 3.311 0.715 0.2610 -0.3332 0.1220 2160TIP3 H163054 9.898 3.304 0.807 2.1615 1.4933 -0.2082 2160TIP3 H263055 9.795 3.370 0.717 -0.3559 -1.1291 0.5946 2161TIP3 OH263056 0.204 11.295 12.669 0.1959 0.6431 0.0790 2161TIP3 H163057 0.295 11.265 12.664 0.8463 2.3585 0.8268 2161TIP3 H263058 0.169 11.252 12.747 0.5178 0.3420 0.0610 2162TIP3 OH263059 4.383 5.936 8.801 0.2206 -0.0852 0.3349 2162TIP3 H163060 4.334 5.973 8.875 1.9333 1.6654 0.6916 2162TIP3 H263061 4.395 5.844 8.823 -0.5586 0.0763 1.5165 2163TIP3 OH263062 2.989 9.566 10.127 -0.3479 -0.1620 -0.0265 2163TIP3 H163063 3.013 9.478 10.099 -0.8035 -0.2969 0.0111 2163TIP3 H263064 2.910 9.587 10.077 -0.6640 -0.0644 0.5071 2164TIP3 OH263065 10.758 5.309 2.959 -0.6730 0.5834 0.5401 2164TIP3 H163066 10.676 5.275 2.997 0.1389 -0.9380 1.0192 2164TIP3 H263067 10.808 5.339 3.035 -0.5164 0.8817 0.3173 2165TIP3 OH263068 4.991 3.793 12.783 0.1785 0.1580 0.1323 2165TIP3 H163069 5.028 3.786 12.871 -0.6031 1.1460 0.5593 2165TIP3 H263070 4.930 3.719 12.777 2.4794 -1.7956 -0.7686 2166TIP3 OH263071 8.605 2.290 2.070 0.6852 -0.5321 0.3001 2166TIP3 H163072 8.572 2.200 2.075 -0.1083 -0.2949 -0.4455 2166TIP3 H263073 8.541 2.341 2.121 -0.3521 -0.0146 -1.4445 2167TIP3 OH263074 8.248 2.952 12.531 0.1708 -0.4896 0.2156 2167TIP3 H163075 8.195 2.926 12.457 0.3102 -0.1796 0.0017 2167TIP3 H263076 8.216 3.040 12.554 -0.6337 -1.0305 1.2404 2168TIP3 OH263077 9.965 3.165 9.210 -0.2120 0.8048 -0.0140 2168TIP3 H163078 9.879 3.182 9.171 -0.8556 -1.3308 0.3382 2168TIP3 H263079 10.013 3.118 9.141 0.6832 1.9077 -0.1794 2169TIP3 OH263080 10.225 9.599 13.240 -0.8719 0.2423 -0.4174 2169TIP3 H163081 10.302 9.655 13.244 -0.2986 -0.5353 -0.3202 2169TIP3 H263082 10.175 9.632 13.166 0.5511 -0.4808 -1.7635 2170TIP3 OH263083 0.782 1.322 11.809 0.2624 0.0593 -0.5447 2170TIP3 H163084 0.728 1.276 11.874 -1.0998 1.0011 -0.9726 2170TIP3 H263085 0.784 1.262 11.734 0.8086 -0.4887 -0.1039 2171TIP3 OH263086 9.987 0.476 13.030 -0.3191 -0.8643 -0.2237 2171TIP3 H163087 10.070 0.509 13.064 0.4204 -2.6901 -0.1747 2171TIP3 H263088 9.923 0.496 13.099 0.3639 -0.7476 0.3876 2172TIP3 OH263089 10.442 1.421 12.628 0.0294 -0.5712 -0.6960 2172TIP3 H163090 10.443 1.516 12.636 2.1170 -0.6108 0.2968 2172TIP3 H263091 10.407 1.389 12.712 0.3979 -0.6837 -0.5826 2173TIP3 OH263092 6.495 6.909 10.754 -0.3056 0.1207 0.1771 2173TIP3 H163093 6.412 6.941 10.789 -0.7743 -0.7036 -0.1556 2173TIP3 H263094 6.497 6.940 10.664 -0.2229 0.1853 0.1999 2174TIP3 OH263095 2.650 11.609 9.517 0.2404 0.4501 -0.6263 2174TIP3 H163096 2.678 11.687 9.469 2.0403 -0.4412 -1.0995 2174TIP3 H263097 2.638 11.542 9.451 1.7230 -0.4994 0.0001 2175TIP3 OH263098 3.837 5.217 13.613 0.7571 0.3669 0.4084 2175TIP3 H163099 3.848 5.180 13.526 1.9315 0.2276 0.6037 2175TIP3 H263100 3.863 5.309 13.604 -0.2203 0.6511 0.3695 2176TIP3 OH263101 7.393 0.159 11.501 0.8681 -0.0015 0.2897 2176TIP3 H163102 7.344 0.153 11.583 0.3020 -2.1104 -0.1417 2176TIP3 H263103 7.364 0.242 11.462 -1.1845 -0.4166 0.8171 2177TIP3 OH263104 10.715 5.070 12.674 0.0190 -0.0796 -0.0025 2177TIP3 H163105 10.782 5.092 12.739 0.5671 1.5077 -1.0566 2177TIP3 H263106 10.754 5.095 12.590 -0.6338 -2.1762 -1.0065 2178TIP3 OH263107 3.737 2.696 11.368 0.1629 -0.0981 -0.3734 2178TIP3 H163108 3.768 2.786 11.357 -0.9771 0.3114 -0.4120 2178TIP3 H263109 3.808 2.651 11.414 0.5569 0.9426 0.0546 2179TIP3 OH263110 2.690 9.952 12.049 -0.1866 -0.0382 -0.7682 2179TIP3 H163111 2.717 9.861 12.039 -1.3779 -0.3126 -1.7915 2179TIP3 H263112 2.756 10.002 12.000 0.0519 -0.4233 -0.8435 2180TIP3 OH263113 1.888 6.816 9.951 -0.2861 -0.1416 0.2784 2180TIP3 H163114 1.843 6.732 9.962 -1.0467 0.3852 1.3185 2180TIP3 H263115 1.913 6.843 10.039 -1.1793 1.3246 0.1187 2181TIP3 OH263116 5.133 3.466 12.637 0.1549 -0.0280 0.5594 2181TIP3 H163117 5.179 3.426 12.563 0.8485 -0.1655 1.0552 2181TIP3 H263118 5.047 3.490 12.602 -0.2872 -1.9199 0.2383 2182TIP3 OH263119 4.659 2.938 10.273 0.6754 1.0036 0.4255 2182TIP3 H163120 4.565 2.919 10.264 0.7990 -0.2194 1.4025 2182TIP3 H263121 4.664 3.007 10.340 0.4696 1.2131 0.2265 2183TIP3 OH263122 1.235 6.180 10.895 -0.1867 -0.0842 -0.1484 2183TIP3 H163123 1.155 6.189 10.843 -0.1052 -2.3644 -0.7783 2183TIP3 H263124 1.234 6.089 10.926 1.1246 0.4349 1.6232 2184TIP3 OH263125 11.426 5.997 11.015 0.7353 0.3277 0.5959 2184TIP3 H163126 11.385 5.913 11.034 0.6142 -0.0823 -1.2194 2184TIP3 H263127 11.367 6.062 11.053 1.3623 -0.3826 2.9538 2185TIP3 OH263128 2.538 6.392 12.890 -0.0286 -0.1555 -0.0520 2185TIP3 H163129 2.496 6.307 12.898 -2.2467 0.8807 0.1244 2185TIP3 H263130 2.487 6.450 12.946 2.2379 1.0628 0.9133 2186TIP3 OH263131 1.981 3.516 11.161 0.0908 0.3283 -0.1207 2186TIP3 H163132 1.967 3.455 11.234 -0.2401 -1.1225 -1.3589 2186TIP3 H263133 1.949 3.469 11.084 -0.1151 2.0656 -1.1300 2187TIP3 OH263134 3.540 0.546 8.874 0.7928 0.3270 -0.0482 2187TIP3 H163135 3.548 0.515 8.783 -3.4064 1.7628 -1.1437 2187TIP3 H263136 3.449 0.526 8.898 1.6387 0.3894 3.7723 2188TIP3 OH263137 11.251 0.773 8.318 -0.2009 0.1352 -0.4588 2188TIP3 H163138 11.189 0.727 8.262 -2.2377 -0.4905 2.0867 2188TIP3 H263139 11.257 0.861 8.281 -3.6727 0.6241 -0.1929 2189TIP3 OH263140 4.003 1.351 11.519 -0.3063 -0.1954 -0.1813 2189TIP3 H163141 4.004 1.270 11.468 -0.7698 -0.5165 0.3033 2189TIP3 H263142 3.913 1.383 11.511 -0.1147 0.3030 -0.4086 2190TIP3 OH263143 10.958 2.789 12.534 -0.1411 0.0081 0.2363 2190TIP3 H163144 10.868 2.780 12.501 -0.7088 1.8846 1.0913 2190TIP3 H263145 10.950 2.851 12.607 2.0045 1.2164 -0.4560 2191TIP3 OH263146 8.075 4.694 2.308 -0.6467 0.1622 0.5657 2191TIP3 H163147 8.041 4.668 2.222 2.4426 -3.1766 0.0983 2191TIP3 H263148 8.168 4.711 2.292 -0.3574 1.2090 3.0026 2192TIP3 OH263149 7.964 10.520 8.293 0.2714 -0.1544 0.8207 2192TIP3 H163150 7.931 10.430 8.290 1.0323 -0.4247 0.3149 2192TIP3 H263151 8.054 10.512 8.325 0.4543 0.3921 0.4658 2193TIP3 OH263152 1.991 9.916 11.759 0.3288 0.3844 0.0306 2193TIP3 H163153 1.992 9.821 11.747 0.9277 0.1506 1.7020 2193TIP3 H263154 2.068 9.934 11.812 0.3804 1.8601 -0.4999 2194TIP3 OH263155 11.320 6.820 13.075 0.4203 -0.2031 -0.1319 2194TIP3 H163156 11.307 6.889 13.009 1.7327 0.8112 0.6039 2194TIP3 H263157 11.377 6.861 13.141 -0.7129 -1.2421 1.5568 2195TIP3 OH263158 11.310 8.488 10.882 -0.6289 0.0059 0.2186 2195TIP3 H163159 11.344 8.532 10.804 0.7101 -0.3894 0.5523 2195TIP3 H263160 11.289 8.559 10.943 0.1391 0.2450 0.2111 2196TIP3 OH263161 11.151 2.317 1.678 -0.3453 0.3600 0.2700 2196TIP3 H163162 11.151 2.278 1.766 -0.1649 -0.3442 -0.0359 2196TIP3 H263163 11.059 2.339 1.661 -0.5208 -0.3525 0.2690 2197TIP3 OH263164 4.119 5.872 2.184 0.0843 -0.7752 -0.1513 2197TIP3 H163165 4.195 5.834 2.141 1.5946 0.0292 1.6554 2197TIP3 H263166 4.154 5.913 2.263 -1.8146 1.9321 -0.5539 2198TIP3 OH263167 5.730 7.263 1.626 -0.5123 1.3943 -0.0904 2198TIP3 H163168 5.816 7.231 1.652 -0.0928 3.5211 1.3474 2198TIP3 H263169 5.681 7.183 1.603 1.3572 0.0276 0.4490 2199TIP3 OH263170 0.086 7.227 11.823 -0.3086 0.6261 -0.2000 2199TIP3 H163171 0.050 7.250 11.909 -0.9662 0.6973 -0.4860 2199TIP3 H263172 0.053 7.139 11.805 0.5051 0.2734 -0.0261 2200TIP3 OH263173 2.531 0.304 2.998 0.0211 -0.1335 -0.1388 2200TIP3 H163174 2.558 0.296 2.907 0.1568 0.1294 -0.1235 2200TIP3 H263175 2.610 0.331 3.045 -0.4755 1.7605 -0.2687 2201TIP3 OH263176 11.134 0.270 1.791 -0.1853 0.1647 0.5579 2201TIP3 H163177 11.124 0.212 1.715 0.5389 1.0728 -0.2523 2201TIP3 H263178 11.099 0.219 1.864 -2.4882 -0.1074 -0.6265 2202TIP3 OH263179 7.197 1.348 10.037 0.3132 0.4825 0.1579 2202TIP3 H163180 7.286 1.321 10.061 0.5705 1.2541 0.0793 2202TIP3 H263181 7.205 1.380 9.948 -0.3592 -0.9515 -0.4459 2203TIP3 OH263182 8.091 10.892 0.449 0.2224 -0.4224 -0.0042 2203TIP3 H163183 8.069 10.817 0.505 1.4243 -0.2563 0.7201 2203TIP3 H263184 8.173 10.867 0.407 1.3799 1.0147 1.3125 2204TIP3 OH263185 2.139 8.405 8.911 -0.1761 -0.2030 -0.0685 2204TIP3 H163186 2.117 8.357 8.990 0.2808 0.4869 0.4905 2204TIP3 H263187 2.068 8.469 8.902 -0.4168 -0.5160 -0.4212 2205TIP3 OH263188 2.513 1.225 9.009 0.0429 -0.0399 -0.3273 2205TIP3 H163189 2.429 1.182 9.029 0.4632 -0.5364 0.4306 2205TIP3 H263190 2.494 1.281 8.934 -0.6232 -1.2315 -1.0749 2206TIP3 OH263191 9.729 10.403 9.463 -0.3055 -0.0709 -0.2856 2206TIP3 H163192 9.654 10.343 9.469 -0.5013 0.3161 2.0564 2206TIP3 H263193 9.793 10.369 9.525 0.1665 1.3468 0.0459 2207TIP3 OH263194 1.535 1.117 9.660 0.0504 0.3091 -0.0652 2207TIP3 H163195 1.509 1.092 9.572 -1.1609 -0.0545 0.3713 2207TIP3 H263196 1.485 1.196 9.679 0.0132 0.1777 0.4141 2208TIP3 OH263197 0.055 5.601 12.538 0.0209 -0.2143 -0.1403 2208TIP3 H163198 0.072 5.547 12.616 0.0602 0.4214 0.2954 2208TIP3 H263199 0.014 5.540 12.476 1.0652 -1.0278 -0.0720 2209TIP3 OH263200 3.340 3.919 10.952 0.2490 -0.3631 -0.2353 2209TIP3 H163201 3.281 3.955 10.886 1.3865 -0.6421 -1.4293 2209TIP3 H263202 3.330 3.824 10.943 1.2929 -0.4241 -0.8458 2210TIP3 OH263203 3.314 5.791 0.828 0.6040 -0.0782 -0.5984 2210TIP3 H163204 3.394 5.821 0.870 1.8958 -0.7046 -2.4827 2210TIP3 H263205 3.330 5.698 0.808 -1.5958 -0.9360 1.2000 2211TIP3 OH263206 11.251 6.139 9.288 -0.7183 0.4322 -0.5611 2211TIP3 H163207 11.235 6.076 9.359 1.2443 -0.7697 -1.1048 2211TIP3 H263208 11.181 6.121 9.225 -0.6079 -0.7269 -0.3883 2212TIP3 OH263209 8.107 9.167 10.946 0.2799 -0.0392 -0.1542 2212TIP3 H163210 8.112 9.170 11.041 1.4355 -1.2547 -0.1419 2212TIP3 H263211 8.195 9.142 10.918 -0.1535 -0.1441 -1.5120 2213TIP3 OH263212 2.862 0.843 0.326 -0.7089 -0.3110 -0.0120 2213TIP3 H163213 2.801 0.915 0.310 -1.7592 -1.0733 0.4701 2213TIP3 H263214 2.948 0.886 0.332 -1.4230 1.0378 1.2811 2214TIP3 OH263215 3.722 9.041 9.367 0.2115 0.3999 -0.2716 2214TIP3 H163216 3.782 8.971 9.343 -0.0315 -0.3934 1.2865 2214TIP3 H263217 3.770 9.093 9.432 0.2370 1.4543 -1.1047 2215TIP3 OH263218 7.765 2.451 3.670 0.0591 0.9960 -0.6733 2215TIP3 H163219 7.718 2.459 3.588 -0.4706 -0.0983 -0.5048 2215TIP3 H263220 7.726 2.517 3.728 -2.7037 -1.0758 0.0822 2216TIP3 OH263221 10.440 9.655 0.199 0.4632 0.6785 0.1316 2216TIP3 H163222 10.446 9.569 0.242 1.0833 -0.0352 -1.3134 2216TIP3 H263223 10.349 9.681 0.210 0.4104 0.1444 1.1431 2217TIP3 OH263224 9.195 3.651 0.133 0.1784 0.3134 -0.2122 2217TIP3 H163225 9.269 3.711 0.144 1.1848 -0.5707 -1.7300 2217TIP3 H263226 9.234 3.564 0.141 -0.9665 -0.1629 0.3313 2218TIP3 OH263227 4.837 7.296 9.869 -0.3818 0.5555 0.6193 2218TIP3 H163228 4.831 7.202 9.852 -1.9147 0.5680 0.9607 2218TIP3 H263229 4.783 7.337 9.801 1.2216 1.3167 -0.2729 2219TIP3 OH263230 4.257 9.672 10.414 0.2375 0.2008 -0.1174 2219TIP3 H163231 4.274 9.758 10.378 -1.4332 0.9673 0.7940 2219TIP3 H263232 4.191 9.634 10.356 1.2060 -0.6282 -0.7068 2220TIP3 OH263233 6.411 11.225 12.777 0.5323 1.0170 -0.6305 2220TIP3 H163234 6.334 11.198 12.728 -0.1582 1.4869 0.1556 2220TIP3 H263235 6.380 11.234 12.867 1.7552 0.2059 -0.1010 2221TIP3 OH263236 7.440 3.786 11.316 -0.3932 0.2839 0.4446 2221TIP3 H163237 7.415 3.699 11.287 -1.1330 0.1049 1.5690 2221TIP3 H263238 7.385 3.845 11.263 2.0316 0.2901 -2.3434 2222TIP3 OH263239 7.552 1.897 10.781 0.1073 -0.3239 0.1171 2222TIP3 H163240 7.508 1.822 10.740 -2.1740 0.9284 0.0978 2222TIP3 H263241 7.485 1.965 10.784 2.1675 1.8502 -0.1394 2223TIP3 OH263242 10.186 5.475 13.318 -0.1478 0.2680 0.5720 2223TIP3 H163243 10.175 5.409 13.249 0.4957 -0.3443 1.0399 2223TIP3 H263244 10.176 5.425 13.400 1.9407 0.4127 0.9727 2224TIP3 OH263245 7.454 2.286 10.396 1.1052 -0.0068 -0.7112 2224TIP3 H163246 7.433 2.232 10.319 1.9086 0.1267 -1.0400 2224TIP3 H263247 7.536 2.330 10.372 0.8551 0.7802 -0.1466 2225TIP3 OH263248 1.484 1.754 11.606 -0.8392 0.1974 0.0536 2225TIP3 H163249 1.408 1.702 11.634 -1.4278 0.5834 -0.7837 2225TIP3 H263250 1.454 1.845 11.610 -0.2553 0.3858 0.2001 2226TIP3 OH263251 11.536 6.383 0.459 -0.2344 0.1456 0.1978 2226TIP3 H163252 11.576 6.451 0.404 1.0568 1.6145 2.7854 2226TIP3 H263253 11.448 6.417 0.477 -0.4531 -0.0609 -0.4502 2227TIP3 OH263254 3.656 4.888 8.927 -0.6660 -0.4019 -0.3145 2227TIP3 H163255 3.727 4.929 8.878 -0.3869 -0.6992 -0.1636 2227TIP3 H263256 3.660 4.927 9.014 0.4859 -1.7272 0.2642 2228TIP3 OH263257 9.550 2.665 1.908 0.3470 -0.1402 0.0112 2228TIP3 H163258 9.455 2.675 1.902 0.6546 2.6297 -2.1992 2228TIP3 H263259 9.571 2.689 1.998 -0.7854 3.2411 -0.4863 2229TIP3 OH263260 9.905 10.776 10.236 -0.2649 -0.7276 0.4478 2229TIP3 H163261 9.818 10.786 10.196 0.4981 2.2668 -0.7752 2229TIP3 H263262 9.966 10.787 10.164 1.1784 -1.6624 1.4708 2230TIP3 OH263263 9.757 2.941 10.311 -0.0919 -0.1233 -0.0618 2230TIP3 H163264 9.844 2.904 10.318 -0.3009 -0.9129 -1.3332 2230TIP3 H263265 9.721 2.903 10.231 -0.9317 1.5507 -0.5315 2231TIP3 OH263266 5.509 9.932 11.206 0.1096 -0.1942 0.4966 2231TIP3 H163267 5.496 9.837 11.218 1.6271 -0.4245 0.4571 2231TIP3 H263268 5.464 9.951 11.123 -0.7537 -0.7429 0.8186 2232TIP3 OH263269 3.397 3.280 8.918 -0.0082 0.2034 -0.0906 2232TIP3 H163270 3.438 3.340 8.981 -0.0632 0.5384 -0.3703 2232TIP3 H263271 3.459 3.207 8.911 1.2443 1.3455 -1.5556 2233TIP3 OH263272 8.236 5.022 13.369 0.5384 -0.5438 -0.3343 2233TIP3 H163273 8.296 5.091 13.341 -2.0559 1.4382 -1.3956 2233TIP3 H263274 8.246 5.018 13.464 2.1472 -0.1295 -0.4573 2234TIP3 OH263275 4.081 2.245 2.290 0.3784 -0.4077 -0.0484 2234TIP3 H163276 4.000 2.288 2.263 0.0692 -0.8419 0.1692 2234TIP3 H263277 4.108 2.194 2.213 0.5394 -0.1318 -0.1772 2235TIP3 OH263278 4.435 0.965 13.183 -0.0810 -0.2901 -0.3103 2235TIP3 H163279 4.522 0.965 13.146 0.4258 1.9848 0.7033 2235TIP3 H263280 4.402 1.054 13.170 -1.7682 -0.7505 0.3952 2236TIP3 OH263281 1.625 3.880 8.501 -0.5172 -0.2187 -0.2219 2236TIP3 H163282 1.596 3.815 8.436 -1.4820 -0.7693 0.7346 2236TIP3 H263283 1.566 3.955 8.487 -0.4593 -0.1771 -0.2452 2237TIP3 OH263284 4.280 2.332 9.982 -0.1504 0.0782 0.0780 2237TIP3 H163285 4.278 2.241 9.952 0.2176 0.0762 0.0461 2237TIP3 H263286 4.332 2.330 10.062 -0.0532 0.2714 0.0230 2238TIP3 OH263287 2.956 0.121 0.524 0.3323 -0.2619 -0.3007 2238TIP3 H163288 2.922 0.033 0.537 -0.2716 0.2615 2.1180 2238TIP3 H263289 2.887 0.179 0.558 0.9578 1.1315 -1.3013 2239TIP3 OH263290 5.649 6.792 1.071 -0.0274 0.0744 -0.1235 2239TIP3 H163291 5.577 6.848 1.041 1.1388 0.8674 -1.5930 2239TIP3 H263292 5.668 6.822 1.160 -0.0329 1.4139 -0.5524 2240TIP3 OH263293 10.820 1.415 4.270 0.7625 0.7240 -0.1979 2240TIP3 H163294 10.746 1.355 4.284 0.3141 0.6832 -2.4134 2240TIP3 H263295 10.876 1.402 4.346 0.4431 -2.1493 -0.3680 2241TIP3 OH263296 10.880 11.220 9.241 -0.3469 -0.0011 0.0348 2241TIP3 H163297 10.961 11.268 9.225 1.1753 -1.2977 2.9907 2241TIP3 H263298 10.824 11.282 9.287 -0.4647 0.4527 -0.7051 2242TIP3 OH263299 1.535 8.527 10.013 -0.5650 0.0946 0.2895 2242TIP3 H163300 1.612 8.480 10.044 0.1931 0.4351 -0.9852 2242TIP3 H263301 1.567 8.615 9.992 -0.8908 -0.2299 -1.8289 2243TIP3 OH263302 0.126 9.780 11.804 0.0974 -0.1875 -0.5351 2243TIP3 H163303 0.136 9.785 11.709 -2.4513 1.3207 -0.8081 2243TIP3 H263304 0.184 9.849 11.837 -0.4410 0.5928 -1.1689 2244TIP3 OH263305 9.537 2.522 8.282 0.2431 -0.1644 0.0693 2244TIP3 H163306 9.621 2.482 8.302 0.1543 0.1668 1.2238 2244TIP3 H263307 9.557 2.615 8.272 0.3738 -0.3806 -2.0984 2245TIP3 OH263308 7.349 4.539 10.242 0.1847 0.3239 0.2680 2245TIP3 H163309 7.345 4.570 10.151 -0.1645 1.4637 0.6701 2245TIP3 H263310 7.443 4.531 10.260 0.2746 -1.8338 -0.8173 2246TIP3 OH263311 1.038 10.535 1.182 0.3941 0.3870 0.3097 2246TIP3 H163312 0.948 10.513 1.160 0.4517 -1.4517 1.6850 2246TIP3 H263313 1.058 10.612 1.128 -1.9535 0.8106 -0.0492 2247TIP3 OH263314 2.781 7.975 9.677 0.2973 0.3193 0.0865 2247TIP3 H163315 2.696 8.020 9.680 -0.4681 -0.9772 -0.9594 2247TIP3 H263316 2.783 7.934 9.591 1.1059 -1.3669 0.8728 2248TIP3 OH263317 11.479 7.914 3.012 0.0411 0.0659 -0.4742 2248TIP3 H163318 11.429 7.974 2.956 -1.2346 -1.0481 -0.5857 2248TIP3 H263319 11.564 7.956 3.023 -0.7807 1.8282 -0.6337 2249TIP3 OH263320 8.929 9.159 10.322 -0.0326 0.9466 0.6392 2249TIP3 H163321 9.006 9.138 10.270 -0.3124 0.9917 0.2025 2249TIP3 H263322 8.898 9.242 10.287 2.2114 3.2574 3.6158 2250TIP3 OH263323 10.634 4.501 10.979 -0.5878 -0.3391 -0.2383 2250TIP3 H163324 10.640 4.481 10.886 0.1900 -0.5513 -0.1478 2250TIP3 H263325 10.556 4.555 10.987 -0.0601 0.5832 -1.1666 2251TIP3 OH263326 10.933 1.555 4.769 -0.0178 0.1408 0.1119 2251TIP3 H163327 10.959 1.474 4.812 1.7338 -0.1959 -1.4279 2251TIP3 H263328 10.937 1.621 4.839 1.8103 -0.5477 0.7381 2252TIP3 OH263329 5.464 6.561 3.403 -0.5213 0.0458 -0.7845 2252TIP3 H163330 5.430 6.583 3.316 -0.2769 1.2777 -0.5934 2252TIP3 H263331 5.526 6.631 3.423 1.4469 -1.6419 -0.7192 2253TIP3 OH263332 5.087 2.941 12.593 0.4059 -0.7603 0.6166 2253TIP3 H163333 5.054 2.995 12.521 0.7861 0.1809 1.1335 2253TIP3 H263334 5.082 2.851 12.560 -0.0639 -0.3985 -0.3265 2254TIP3 OH263335 4.897 5.232 1.626 0.2933 0.1060 0.4583 2254TIP3 H163336 4.865 5.196 1.543 -1.0094 -0.7064 1.2757 2254TIP3 H263337 4.871 5.324 1.623 1.0911 0.3143 -0.4231 2255TIP3 OH263338 8.097 5.877 10.122 -0.1913 0.1660 0.5974 2255TIP3 H163339 8.112 5.788 10.155 -0.1531 -0.0237 0.0894 2255TIP3 H263340 8.022 5.868 10.063 0.8715 0.1183 -0.8073 2256TIP3 OH263341 2.225 6.581 11.940 0.1369 0.2728 0.1870 2256TIP3 H163342 2.273 6.596 11.858 -1.2180 -0.7235 -0.8199 2256TIP3 H263343 2.203 6.669 11.971 1.0450 0.6744 -0.2742 2257TIP3 OH263344 8.338 1.950 0.132 0.4041 -0.5052 0.7091 2257TIP3 H163345 8.357 1.939 0.039 -0.3732 -1.7633 0.6682 2257TIP3 H263346 8.347 1.862 0.168 1.2674 0.0586 1.9558 2258TIP3 OH263347 8.381 11.144 10.129 0.3014 -0.0112 0.7181 2258TIP3 H163348 8.416 11.188 10.206 1.5043 0.9858 -0.3535 2258TIP3 H263349 8.445 11.163 10.060 -1.4416 0.2977 -0.8734 2259TIP3 OH263350 3.035 3.973 13.265 0.6780 0.8397 -0.4024 2259TIP3 H163351 2.974 3.987 13.193 0.0518 2.7632 0.4247 2259TIP3 H263352 2.998 4.023 13.338 1.6127 -0.5411 1.0824 2260TIP3 OH263353 1.039 4.227 8.672 -0.9292 0.1263 0.0439 2260TIP3 H163354 1.096 4.151 8.685 -2.2772 -0.6166 2.1356 2260TIP3 H263355 0.980 4.201 8.601 -0.3398 -0.0974 -0.3759 2261TIP3 OH263356 3.631 0.580 9.552 0.0043 0.8065 -0.1230 2261TIP3 H163357 3.629 0.563 9.646 0.6495 0.7737 -0.1105 2261TIP3 H263358 3.597 0.500 9.512 0.6129 0.4584 0.0441 2262TIP3 OH263359 5.761 4.274 10.001 0.2386 -0.3422 0.1893 2262TIP3 H163360 5.734 4.350 9.950 -0.5853 -0.1765 0.8568 2262TIP3 H263361 5.737 4.199 9.946 -1.0681 -0.1804 0.5056 2263TIP3 OH263362 3.065 3.843 12.525 -0.4020 0.1156 -0.1479 2263TIP3 H163363 3.067 3.923 12.578 1.3459 -0.3633 0.6065 2263TIP3 H263364 3.009 3.783 12.574 0.6449 -0.0870 0.8431 2264TIP3 OH263365 6.611 3.795 4.068 -0.2431 0.5638 -0.3140 2264TIP3 H163366 6.571 3.870 4.025 -1.8731 0.2680 0.6106 2264TIP3 H263367 6.641 3.829 4.152 -0.1390 0.3901 -0.2804 2265TIP3 OH263368 10.324 2.489 9.429 0.0031 -0.0563 0.1741 2265TIP3 H163369 10.299 2.420 9.491 -2.0331 0.4114 -0.0437 2265TIP3 H263370 10.416 2.470 9.408 0.5019 -0.7557 2.6133 2266TIP3 OH263371 11.077 7.582 10.662 -0.0650 -0.5901 -0.2448 2266TIP3 H163372 11.097 7.633 10.584 -1.5120 -0.9565 -0.8873 2266TIP3 H263373 10.998 7.623 10.697 -0.8740 -1.9607 -0.4097 2267TIP3 OH263374 0.445 2.648 10.408 -0.3897 -0.0928 -0.4248 2267TIP3 H163375 0.535 2.667 10.384 0.6333 -0.5421 2.5672 2267TIP3 H263376 0.392 2.707 10.355 1.8989 2.7176 0.2179 2268TIP3 OH263377 3.118 0.566 1.243 -0.0917 -0.8252 -0.0594 2268TIP3 H163378 3.068 0.501 1.193 -1.9478 -1.0079 1.9086 2268TIP3 H263379 3.185 0.515 1.289 -0.1352 -1.0338 -0.2243 2269TIP3 OH263380 5.533 0.894 0.414 0.0135 0.5333 0.0148 2269TIP3 H163381 5.594 0.921 0.482 1.7794 -0.7874 -0.9631 2269TIP3 H263382 5.555 0.802 0.397 0.8518 1.2416 -3.5154 2270TIP3 OH263383 2.613 0.218 1.327 -0.1105 0.0005 0.2208 2270TIP3 H163384 2.611 0.191 1.419 1.7213 -0.0150 0.2817 2270TIP3 H263385 2.698 0.190 1.295 -0.7413 -0.0325 -1.5160 2271TIP3 OH263386 11.628 11.462 11.015 0.2447 0.2273 -0.1925 2271TIP3 H163387 11.625 11.366 11.022 0.1910 0.1650 -1.0290 2271TIP3 H263388 11.612 11.493 11.104 1.2216 -0.5588 0.2752 2272TIP3 OH263389 7.450 6.381 9.978 0.2746 0.0272 0.2813 2272TIP3 H163390 7.469 6.380 9.884 1.2777 0.3536 0.4734 2272TIP3 H263391 7.407 6.465 9.994 1.2391 0.5168 0.3253 2273TIP3 OH263392 3.736 1.811 0.576 0.3369 0.0645 -0.1087 2273TIP3 H163393 3.700 1.752 0.642 -0.0270 1.1805 0.7430 2273TIP3 H263394 3.807 1.762 0.535 0.5013 -0.7117 1.0579 2274TIP3 OH263395 2.499 4.371 8.880 0.0576 -0.0372 0.0363 2274TIP3 H163396 2.407 4.355 8.855 -0.7798 1.2918 2.0321 2274TIP3 H263397 2.501 4.464 8.902 2.2117 0.2356 -1.0932 2275TIP3 OH263398 6.463 3.418 8.815 0.0298 0.0429 -0.1317 2275TIP3 H163399 6.501 3.505 8.823 -0.6958 0.2441 1.4759 2275TIP3 H263400 6.375 3.434 8.780 -0.8639 0.2044 2.0208 2276TIP3 OH263401 1.949 5.492 1.183 0.3095 0.1771 -0.3350 2276TIP3 H163402 1.884 5.562 1.184 -1.7180 -1.5826 -0.9475 2276TIP3 H263403 2.032 5.536 1.162 -0.0701 2.9125 3.1279 2277TIP3 OH263404 1.279 11.429 11.741 -0.0628 0.4623 0.0653 2277TIP3 H163405 1.371 11.445 11.759 0.0360 1.1624 -0.9478 2277TIP3 H263406 1.245 11.389 11.821 1.6499 -2.1154 -0.3647 2278TIP3 OH263407 3.498 0.984 10.352 -0.3283 -0.0518 0.1180 2278TIP3 H163408 3.540 0.997 10.437 0.4055 1.4189 -0.4293 2278TIP3 H263409 3.416 0.940 10.373 -0.4458 0.8100 1.6664 2279TIP3 OH263410 6.464 1.605 13.122 0.0462 0.0133 0.0053 2279TIP3 H163411 6.499 1.522 13.089 0.7272 0.6463 -0.9000 2279TIP3 H263412 6.468 1.595 13.218 0.3199 -0.9085 -0.0850 2280TIP3 OH263413 2.543 5.098 10.864 -1.0382 0.3947 -0.3983 2280TIP3 H163414 2.481 5.137 10.926 0.0027 -0.8599 1.5556 2280TIP3 H263415 2.530 5.003 10.875 -0.1262 0.1438 -1.3809 2281TIP3 OH263416 5.743 8.639 1.117 -0.1238 -0.1366 0.3123 2281TIP3 H163417 5.805 8.627 1.189 -0.5123 -1.8252 0.4033 2281TIP3 H263418 5.659 8.609 1.152 -0.5697 0.1738 -0.4670 2282TIP3 OH263419 4.308 9.295 11.579 -0.5131 0.0355 0.2268 2282TIP3 H163420 4.394 9.304 11.538 -0.0186 1.4935 1.5016 2282TIP3 H263421 4.246 9.324 11.512 -0.0155 -0.7890 -0.6158 2283TIP3 OH263422 3.472 10.305 13.536 -0.3333 -0.2774 0.0721 2283TIP3 H163423 3.531 10.310 13.612 0.6661 -0.9514 -0.6326 2283TIP3 H263424 3.399 10.250 13.566 0.5207 -1.3440 0.2820 2284TIP3 OH263425 8.275 6.545 11.106 0.2291 0.2156 0.1649 2284TIP3 H163426 8.366 6.519 11.120 0.0875 -0.1024 0.5142 2284TIP3 H263427 8.229 6.462 11.090 -0.3374 0.1555 1.8801 2285TIP3 OH263428 11.553 9.372 1.550 0.1325 0.2312 0.3358 2285TIP3 H163429 11.587 9.389 1.639 -0.1243 -0.5010 0.5840 2285TIP3 H263430 11.486 9.304 1.563 -1.5304 1.7196 -0.1377 2286TIP3 OH263431 2.608 1.363 9.541 -0.0523 -0.2809 -0.0679 2286TIP3 H163432 2.615 1.333 9.450 0.5715 -0.8219 0.1581 2286TIP3 H263433 2.649 1.294 9.593 1.0919 0.7608 0.4826 2287TIP3 OH263434 10.693 8.907 10.265 -0.3034 0.7889 -0.4929 2287TIP3 H163435 10.639 8.939 10.192 -1.9785 -0.6558 0.0326 2287TIP3 H263436 10.663 8.817 10.279 0.9828 0.5642 1.0687 2288TIP3 OH263437 3.924 8.176 10.502 -0.1861 0.1616 -0.1299 2288TIP3 H163438 3.972 8.253 10.532 0.3975 0.7563 -2.3939 2288TIP3 H263439 3.988 8.105 10.510 0.0975 0.3855 -0.3740 2289TIP3 OH263440 10.182 1.077 10.812 0.0510 -0.4372 0.1328 2289TIP3 H163441 10.277 1.090 10.816 0.2228 -1.6620 0.9706 2289TIP3 H263442 10.163 1.063 10.719 0.6815 -0.0776 -0.0525 2290TIP3 OH263443 2.019 10.999 8.848 -0.6298 0.2206 -0.0758 2290TIP3 H163444 2.049 11.071 8.792 -1.0959 -1.3117 -2.4238 2290TIP3 H263445 1.931 11.024 8.874 -1.3626 -0.0787 -2.0900 2291TIP3 OH263446 2.356 3.551 12.189 -0.0473 0.9486 0.0574 2291TIP3 H163447 2.428 3.526 12.131 -0.6258 1.7628 -1.0638 2291TIP3 H263448 2.310 3.469 12.206 1.3443 0.3505 1.1219 2292TIP3 OH263449 11.473 3.550 10.208 -0.7247 -0.5253 0.0216 2292TIP3 H163450 11.510 3.581 10.126 2.2372 1.1104 1.7781 2292TIP3 H263451 11.440 3.630 10.251 -0.5599 -1.0520 1.1674 2293TIP3 OH263452 11.428 2.313 10.846 -0.1211 0.3128 -0.4748 2293TIP3 H163453 11.466 2.399 10.863 -2.5122 1.8659 -2.1992 2293TIP3 H263454 11.498 2.263 10.805 1.1627 1.6454 0.0136 2294TIP3 OH263455 3.348 4.684 0.134 -0.2418 0.0895 0.1534 2294TIP3 H163456 3.359 4.732 0.053 0.5055 0.8304 0.6799 2294TIP3 H263457 3.366 4.748 0.203 -0.0015 -0.7425 0.8903 2295TIP3 OH263458 6.317 0.932 10.609 -0.0004 0.3758 -0.0305 2295TIP3 H163459 6.338 0.998 10.543 0.8142 -0.6517 -0.8409 2295TIP3 H263460 6.345 0.849 10.569 -0.3835 -0.3805 1.2242 2296TIP3 OH263461 8.665 10.104 13.313 0.7761 0.0445 0.1238 2296TIP3 H163462 8.663 10.059 13.397 0.1239 1.7173 1.0411 2296TIP3 H263463 8.574 10.106 13.284 0.9499 -0.2279 -0.4720 2297TIP3 OH263464 4.734 3.381 13.287 0.8871 -0.1828 -0.3137 2297TIP3 H163465 4.674 3.397 13.215 0.1790 -0.9643 0.0906 2297TIP3 H263466 4.696 3.428 13.361 0.0330 -1.7150 0.2799 2298TIP3 OH263467 9.945 11.032 1.255 0.0590 0.5508 0.4653 2298TIP3 H163468 10.035 11.048 1.282 0.2851 1.2031 -0.6188 2298TIP3 H263469 9.935 10.937 1.258 0.7394 0.4873 0.7041 2299TIP3 OH263470 4.362 2.608 0.939 -0.1967 -0.1694 0.1385 2299TIP3 H163471 4.417 2.530 0.952 -1.2841 -0.9007 0.5232 2299TIP3 H263472 4.337 2.604 0.847 1.2320 0.7610 -0.3247 2300TIP3 OH263473 7.861 3.544 13.480 -0.3831 -0.0043 -0.5404 2300TIP3 H163474 7.805 3.491 13.537 -0.8025 1.8983 0.8968 2300TIP3 H263475 7.801 3.581 13.416 -0.8999 2.0864 1.0383 2301TIP3 OH263476 11.593 5.825 0.532 0.0284 0.0487 -0.1554 2301TIP3 H163477 11.574 5.831 0.438 1.6419 -0.6700 -0.5769 2301TIP3 H263478 11.607 5.916 0.560 0.2827 0.2132 -0.7992 2302TIP3 OH263479 4.719 10.368 8.970 -0.1171 0.0075 0.2449 2302TIP3 H163480 4.657 10.299 8.943 -3.1310 1.6268 2.4196 2302TIP3 H263481 4.715 10.432 8.899 0.8241 -0.8858 -0.6459 2303TIP3 OH263482 5.009 10.910 10.685 0.0148 -0.4632 0.0556 2303TIP3 H163483 5.012 10.989 10.738 0.7986 -0.7376 0.4407 2303TIP3 H263484 5.011 10.941 10.595 -2.0758 0.0375 0.1441 2304TIP3 OH263485 1.605 3.091 10.187 0.1503 0.3940 0.1290 2304TIP3 H163486 1.521 3.101 10.233 -0.0837 -0.8142 0.0013 2304TIP3 H263487 1.609 3.166 10.128 -0.0725 1.3574 1.2795 2305TIP3 OH263488 4.654 3.778 11.346 0.2047 -0.0928 0.2818 2305TIP3 H163489 4.571 3.731 11.337 0.1348 -0.0957 0.8596 2305TIP3 H263490 4.661 3.794 11.440 0.7394 0.1291 0.2037 2306TIP3 OH263491 5.746 0.014 11.083 0.0385 0.6190 0.2073 2306TIP3 H163492 5.826 0.057 11.055 0.8781 -0.1342 1.3516 2306TIP3 H263493 5.706 -0.017 11.002 0.9214 0.9859 -0.3833 2307TIP3 OH263494 5.159 1.942 1.122 0.1094 -0.1404 0.1651 2307TIP3 H163495 5.244 1.932 1.166 1.0424 0.5148 -1.3757 2307TIP3 H263496 5.114 2.011 1.172 1.8457 1.8280 -0.7942 2308TIP3 OH263497 8.386 2.692 9.902 0.2536 -0.2422 -0.8758 2308TIP3 H163498 8.398 2.600 9.926 -0.8155 -0.2881 -0.4968 2308TIP3 H263499 8.418 2.740 9.979 0.5776 -0.2914 -0.9748 2309TIP3 OH263500 8.783 5.347 12.676 -0.3193 -0.2052 -0.0665 2309TIP3 H163501 8.873 5.331 12.706 -0.3466 0.6778 0.5632 2309TIP3 H263502 8.787 5.339 12.581 0.3556 -0.5090 -0.0161 2310TIP3 OH263503 5.722 3.778 0.888 0.0572 0.3449 -0.0578 2310TIP3 H163504 5.801 3.832 0.892 0.6584 -0.3253 -1.7590 2310TIP3 H263505 5.745 3.698 0.936 0.3425 0.2488 -0.3490 2311TIP3 OH263506 6.316 6.899 2.943 -0.6891 0.2873 0.1728 2311TIP3 H163507 6.378 6.834 2.909 1.7551 2.0308 0.9422 2311TIP3 H263508 6.258 6.918 2.870 0.0961 -0.9852 -0.8301 2312TIP3 OH263509 11.333 7.277 12.242 -0.3947 0.7603 -0.2959 2312TIP3 H163510 11.256 7.247 12.194 0.4480 1.1440 -1.9760 2312TIP3 H263511 11.309 7.268 12.334 -1.4744 -1.6103 -0.7282 2313TIP3 OH263512 5.503 3.576 4.101 -0.3575 0.1399 -0.5625 2313TIP3 H163513 5.497 3.521 4.179 0.1561 -1.2185 -1.4524 2313TIP3 H263514 5.442 3.535 4.039 -0.1648 0.7383 -1.1511 2314TIP3 OH263515 0.554 5.736 10.339 -0.2568 -0.2221 -0.2375 2314TIP3 H163516 0.584 5.788 10.413 -1.4868 0.9666 -0.5236 2314TIP3 H263517 0.464 5.766 10.323 -0.6456 -1.7057 -1.0920 2315TIP3 OH263518 8.909 6.698 9.807 0.0033 0.1446 0.0265 2315TIP3 H163519 8.894 6.731 9.896 -0.5128 -1.2165 0.4749 2315TIP3 H263520 8.840 6.738 9.754 -0.2084 0.2922 0.4128 2316TIP3 OH263521 1.928 1.501 0.922 0.0551 0.3081 -0.1554 2316TIP3 H163522 1.943 1.573 0.861 0.7202 -0.2860 -0.7121 2316TIP3 H263523 1.838 1.473 0.904 0.9490 -1.3638 -2.5513 2317TIP3 OH263524 7.828 4.027 11.747 -0.4276 -0.0547 0.4069 2317TIP3 H163525 7.743 3.986 11.766 -0.2562 -0.4801 0.2690 2317TIP3 H263526 7.860 3.979 11.670 0.1285 -0.1739 0.7116 2318TIP3 OH263527 4.130 5.603 10.707 0.3847 -0.7940 -0.1584 2318TIP3 H163528 4.065 5.623 10.640 3.4606 0.2825 -3.0820 2318TIP3 H263529 4.164 5.517 10.684 0.1573 -1.2880 1.2412 2319TIP3 OH263530 11.049 9.521 0.845 -0.4506 -0.6201 0.4151 2319TIP3 H163531 11.107 9.551 0.914 0.1731 -1.4154 0.2593 2319TIP3 H263532 10.996 9.453 0.886 -1.5095 0.3232 0.6423 2320TIP3 OH263533 8.730 4.780 13.078 -0.4542 0.3053 0.6278 2320TIP3 H163534 8.743 4.791 13.172 0.1784 -1.0952 0.7243 2320TIP3 H263535 8.653 4.723 13.071 -0.4504 0.3386 0.2921 2321TIP3 OH263536 11.249 1.558 9.069 0.2845 0.0856 0.3674 2321TIP3 H163537 11.179 1.622 9.074 -0.0476 -0.2452 0.0258 2321TIP3 H263538 11.212 1.486 9.018 1.3836 0.5983 -1.2377 2322TIP3 OH263539 5.115 1.186 10.757 -0.1609 0.5337 -0.2445 2322TIP3 H163540 5.023 1.211 10.755 -0.0408 1.2919 1.4628 2322TIP3 H263541 5.131 1.143 10.673 -2.1870 -0.0642 -0.3693 2323TIP3 OH263542 5.562 8.459 11.449 0.1447 -0.0339 0.6526 2323TIP3 H163543 5.650 8.456 11.486 0.1243 -0.7718 0.6671 2323TIP3 H263544 5.525 8.542 11.479 1.4106 1.0775 -0.6846 2324TIP3 OH263545 10.561 8.624 12.293 0.6252 -0.0863 0.4261 2324TIP3 H163546 10.639 8.643 12.240 -0.0298 -0.1547 -0.5857 2324TIP3 H263547 10.490 8.669 12.248 0.2447 0.9201 1.9638 2325TIP3 OH263548 9.015 3.746 11.288 -0.0196 0.1845 0.0396 2325TIP3 H163549 9.059 3.708 11.211 0.5680 1.9473 -0.5348 2325TIP3 H263550 9.086 3.786 11.338 -0.4144 -0.8619 1.4955 2326TIP3 OH263551 6.691 3.773 9.489 0.1428 -0.1904 0.4191 2326TIP3 H163552 6.666 3.801 9.401 0.5612 0.8348 0.6088 2326TIP3 H263553 6.611 3.780 9.540 0.3535 1.3214 0.6029 2327TIP3 OH263554 4.438 5.230 9.728 0.2711 -0.0108 0.3356 2327TIP3 H163555 4.396 5.254 9.645 -0.9222 0.9155 1.1751 2327TIP3 H263556 4.384 5.159 9.762 1.2189 -0.9289 -0.0268 2328TIP3 OH263557 10.521 7.065 2.840 0.1930 -0.3789 -0.0492 2328TIP3 H163558 10.540 7.021 2.757 1.5271 0.6418 -0.3216 2328TIP3 H263559 10.503 6.994 2.901 0.3093 -1.1990 -0.9465 2329TIP3 OH263560 8.507 0.534 1.415 0.7374 0.7651 -0.2878 2329TIP3 H163561 8.591 0.546 1.459 0.6512 2.2123 -0.4688 2329TIP3 H263562 8.462 0.617 1.426 -0.5562 0.1208 -0.4730 2330TIP3 OH263563 1.485 6.659 9.318 0.2247 -0.2516 -0.0906 2330TIP3 H163564 1.429 6.688 9.246 0.2316 -0.9222 -0.3736 2330TIP3 H263565 1.457 6.710 9.394 -0.0322 0.1935 -0.4845 2331TIP3 OH263566 3.142 3.513 10.443 -0.1246 0.4975 -0.4474 2331TIP3 H163567 3.080 3.440 10.451 -0.4081 0.7464 -0.3334 2331TIP3 H263568 3.214 3.479 10.390 -1.1788 0.7147 -2.0989 2332TIP3 OH263569 6.336 1.844 11.936 -0.2255 -0.3592 -0.0121 2332TIP3 H163570 6.333 1.816 11.845 -0.2784 0.1915 -0.1832 2332TIP3 H263571 6.423 1.883 11.946 -0.3316 -0.1447 0.0876 2333TIP3 OH263572 1.916 10.335 11.989 -0.0770 -0.2705 0.1329 2333TIP3 H163573 2.009 10.329 12.010 -0.2153 -2.6028 0.4095 2333TIP3 H263574 1.909 10.293 11.903 -0.9583 -0.8864 0.4897 2334TIP3 OH263575 7.929 3.884 11.468 -0.5319 0.7219 0.3293 2334TIP3 H163576 7.850 3.922 11.429 0.3798 0.1912 -2.2068 2334TIP3 H263577 7.998 3.899 11.404 1.5990 1.5174 2.6369 2335TIP3 OH263578 1.173 9.387 9.328 0.9474 -0.2824 0.4666 2335TIP3 H163579 1.165 9.477 9.358 -0.7519 -0.4124 0.5355 2335TIP3 H263580 1.242 9.389 9.262 -0.0861 1.3790 -0.6374 2336TIP3 OH263581 11.591 4.176 10.612 -0.2484 0.5828 -0.1947 2336TIP3 H163582 11.615 4.249 10.670 -0.5747 -0.0832 0.8068 2336TIP3 H263583 11.584 4.215 10.525 3.1719 1.1183 -0.3872 2337TIP3 OH263584 1.976 4.043 1.508 0.1097 -0.1074 0.2402 2337TIP3 H163585 2.008 3.993 1.583 -1.9813 -1.5190 0.2748 2337TIP3 H263586 1.943 3.976 1.448 1.3463 1.0101 -1.8031 2338TIP3 OH263587 2.303 1.092 9.620 -0.2089 -0.0466 -0.3893 2338TIP3 H163588 2.232 1.059 9.675 0.2665 0.0883 0.3160 2338TIP3 H263589 2.286 1.186 9.614 0.7124 0.2368 1.0078 2339TIP3 OH263590 8.584 7.288 4.304 0.3244 -0.1727 0.0485 2339TIP3 H163591 8.512 7.335 4.347 -1.5204 -1.3163 -1.6049 2339TIP3 H263592 8.663 7.330 4.337 -1.0605 0.8012 2.3712 2340TIP3 OH263593 1.537 4.010 9.053 -0.2040 -0.1134 -0.6760 2340TIP3 H163594 1.540 4.028 8.959 0.3784 0.9308 -0.4778 2340TIP3 H263595 1.620 4.045 9.086 -1.2114 1.2361 0.5114 2341TIP3 OH263596 3.405 1.515 4.325 0.3261 -0.0827 0.7708 2341TIP3 H163597 3.410 1.481 4.236 -1.2819 0.0249 0.6171 2341TIP3 H263598 3.387 1.608 4.314 0.5471 0.0134 1.2099 2342TIP3 OH263599 9.317 4.117 11.393 -0.1231 0.0440 -0.2279 2342TIP3 H163600 9.326 4.073 11.308 2.3552 1.0004 -0.5543 2342TIP3 H263601 9.250 4.183 11.379 1.0057 0.9241 -1.8333 2343TIP3 OH263602 10.845 10.353 12.515 0.6662 -0.2950 0.0671 2343TIP3 H163603 10.855 10.283 12.580 -1.0398 -1.2539 -0.6498 2343TIP3 H263604 10.904 10.422 12.546 0.3138 -0.9278 2.3291 2344TIP3 OH263605 8.939 11.510 9.922 0.7980 0.0997 -0.4092 2344TIP3 H163606 8.948 11.513 9.827 -0.5543 -0.7003 -0.5830 2344TIP3 H263607 8.909 11.421 9.941 -0.5120 0.7108 0.5900 2345TIP3 OH263608 4.960 5.713 9.740 0.5651 0.4627 0.4058 2345TIP3 H163609 4.993 5.638 9.691 -0.2710 0.7789 -0.6866 2345TIP3 H263610 4.989 5.697 9.830 1.0181 -0.7976 0.0662 2346TIP3 OH263611 4.656 2.849 9.836 -0.5625 -0.2632 0.5653 2346TIP3 H163612 4.710 2.795 9.777 -1.2373 -0.7842 0.4056 2346TIP3 H263613 4.715 2.874 9.907 1.1277 2.8370 -1.7141 2347TIP3 OH263614 10.244 3.632 11.998 -0.2654 -0.4236 0.4754 2347TIP3 H163615 10.188 3.676 12.062 -2.0365 0.7946 -1.7803 2347TIP3 H263616 10.313 3.696 11.979 -1.3074 0.3754 -0.7960 2348TIP3 OH263617 5.432 1.828 9.405 -0.4784 0.4955 -0.4614 2348TIP3 H163618 5.482 1.747 9.394 0.2891 1.0805 -1.4422 2348TIP3 H263619 5.347 1.800 9.438 -0.2243 -0.7105 -0.8035 2349TIP3 OH263620 10.736 0.205 2.377 -0.1047 -0.0078 -0.2190 2349TIP3 H163621 10.789 0.183 2.454 -2.0013 0.9640 1.4408 2349TIP3 H263622 10.730 0.123 2.328 0.9475 -0.7098 0.7596 2350TIP3 OH263623 0.493 6.715 11.473 0.0335 0.4402 0.1455 2350TIP3 H163624 0.482 6.808 11.454 -0.0953 0.3866 -0.0436 2350TIP3 H263625 0.444 6.670 11.404 -2.1931 0.2553 1.7519 2351TIP3 OH263626 4.834 0.710 9.306 0.4211 0.4814 0.8395 2351TIP3 H163627 4.913 0.713 9.251 0.2610 -0.0052 0.5816 2351TIP3 H263628 4.814 0.617 9.315 0.4914 0.5581 1.8029 2352TIP3 OH263629 0.292 10.276 2.507 0.3637 0.1883 0.1134 2352TIP3 H163630 0.343 10.217 2.564 -0.0664 -1.6940 -1.3454 2352TIP3 H263631 0.226 10.219 2.468 -0.8582 1.9394 -0.4577 2353TIP3 OH263632 4.357 6.895 10.194 -0.0221 0.0002 0.0126 2353TIP3 H163633 4.395 6.983 10.193 1.3123 -0.5398 -1.7783 2353TIP3 H263634 4.418 6.842 10.245 1.2305 -0.6591 -2.0646 2354TIP3 OH263635 3.434 6.726 1.297 -0.2942 0.4569 0.1402 2354TIP3 H163636 3.344 6.751 1.279 -0.9301 -1.4235 0.5182 2354TIP3 H263637 3.451 6.760 1.385 -0.9683 0.0120 0.4498 2355TIP3 OH263638 8.638 4.741 12.129 -0.5310 -0.1688 0.2267 2355TIP3 H163639 8.581 4.664 12.132 0.1131 -0.6361 1.4530 2355TIP3 H263640 8.719 4.712 12.172 -0.1393 1.0791 0.3649 2356TIP3 OH263641 2.318 5.322 9.382 -0.3747 0.8319 0.2079 2356TIP3 H163642 2.397 5.280 9.350 -0.7475 -0.5312 0.9522 2356TIP3 H263643 2.268 5.343 9.303 0.1961 0.5946 -0.2245 2357TIP3 OH263644 9.985 4.311 9.963 -0.4720 0.2629 -0.3455 2357TIP3 H163645 10.012 4.237 10.018 -0.5137 1.0950 0.8324 2357TIP3 H263646 10.054 4.318 9.897 -0.5286 -0.8900 -0.5495 2358TIP3 OH263647 2.842 11.053 10.319 0.4472 0.4039 -0.6712 2358TIP3 H163648 2.823 10.999 10.242 -0.7622 -0.3226 0.1058 2358TIP3 H263649 2.761 11.101 10.335 0.4151 -0.0350 0.5938 2359TIP3 OH263650 2.176 10.216 10.275 0.0157 -0.0077 -0.1562 2359TIP3 H163651 2.140 10.238 10.361 2.7959 -0.5146 1.2698 2359TIP3 H263652 2.107 10.167 10.231 -1.3090 -0.1957 1.9894 2360TIP3 OH263653 4.944 1.399 11.751 -0.0679 -0.1141 0.2611 2360TIP3 H163654 4.966 1.491 11.737 -2.3170 0.5042 0.4856 2360TIP3 H263655 5.003 1.370 11.821 0.8307 1.0705 0.0143 2361TIP3 OH263656 8.479 2.248 9.793 -0.0790 0.9796 -0.5091 2361TIP3 H163657 8.456 2.277 9.881 0.4148 1.2053 -0.4507 2361TIP3 H263658 8.397 2.254 9.743 -0.9361 -1.3376 0.4897 2362TIP3 OH263659 7.054 11.398 10.550 -0.1924 0.4009 0.5219 2362TIP3 H163660 7.095 11.398 10.637 -1.6273 0.0054 1.2202 2362TIP3 H263661 6.996 11.474 10.551 -1.7408 -0.7414 0.6754 2363TIP3 OH263662 11.529 2.236 0.909 0.3616 0.0089 0.5332 2363TIP3 H163663 11.624 2.234 0.918 0.3278 1.0322 1.1888 2363TIP3 H263664 11.514 2.234 0.814 1.0253 -0.2287 0.4254 2364TIP3 OH263665 2.621 10.650 13.523 0.0683 0.3017 0.1414 2364TIP3 H163666 2.582 10.573 13.566 -2.8968 0.9787 -1.0897 2364TIP3 H263667 2.643 10.709 13.595 -1.4049 -0.0723 0.9325 2365TIP3 OH263668 5.680 3.356 10.377 -0.3431 -0.0879 -0.4054 2365TIP3 H163669 5.584 3.361 10.374 -0.4879 2.2649 2.5707 2365TIP3 H263670 5.699 3.325 10.466 1.6341 -0.1158 -0.8054 2366TIP3 OH263671 9.026 5.715 10.141 0.2895 -0.3746 -0.2815 2366TIP3 H163672 9.097 5.665 10.100 0.6159 0.5093 -0.8320 2366TIP3 H263673 8.963 5.729 10.070 -0.6148 -1.4297 0.2779 2367TIP3 OH263674 10.095 9.760 8.706 0.0262 -0.1130 0.0792 2367TIP3 H163675 10.003 9.786 8.712 -0.0862 0.1857 -2.2402 2367TIP3 H263676 10.093 9.669 8.679 0.4133 -0.0655 -0.1235 2368TIP3 OH263677 6.676 1.475 11.258 0.2309 -0.4844 -0.5288 2368TIP3 H163678 6.625 1.523 11.323 1.8079 -0.7137 0.9618 2368TIP3 H263679 6.612 1.421 11.212 -1.2395 1.3026 -0.6703 2369TIP3 OH263680 8.834 0.568 8.847 0.2328 0.2327 -0.3729 2369TIP3 H163681 8.830 0.473 8.845 1.9007 0.0745 1.3165 2369TIP3 H263682 8.859 0.593 8.758 -0.4252 -0.8634 -0.8852 2370TIP3 OH263683 4.382 0.125 12.193 0.1465 -0.7571 0.0281 2370TIP3 H163684 4.310 0.185 12.172 1.6725 0.8926 -0.8422 2370TIP3 H263685 4.373 0.108 12.287 -0.1009 1.2461 0.4147 2371TIP3 OH263686 1.036 4.882 9.539 -0.7014 -0.2339 0.0763 2371TIP3 H163687 1.024 4.977 9.544 -0.4888 -0.0303 -2.1514 2371TIP3 H263688 0.973 4.854 9.472 -0.4938 -1.6086 0.4405 2372TIP3 OH263689 4.878 9.529 10.049 -0.1491 -0.0670 0.6968 2372TIP3 H163690 4.796 9.557 10.090 0.1162 0.1978 1.0575 2372TIP3 H263691 4.864 9.542 9.955 0.2167 2.0799 0.8737 2373TIP3 OH263692 0.773 6.883 10.587 0.8384 -0.9265 0.2877 2373TIP3 H163693 0.720 6.924 10.519 0.9656 -1.4107 -0.1093 2373TIP3 H263694 0.799 6.955 10.644 -0.7267 -0.7432 0.8252 2374TIP3 OH263695 5.821 4.606 0.717 0.3614 0.4127 -0.0018 2374TIP3 H163696 5.896 4.657 0.747 -0.1011 0.1925 1.6270 2374TIP3 H263697 5.780 4.573 0.797 -1.4682 0.5139 -0.8296 2375TIP3 OH263698 5.610 0.204 0.084 0.3895 -0.4167 0.2775 2375TIP3 H163699 5.568 0.119 0.101 -1.2230 0.5522 1.3688 2375TIP3 H263700 5.662 0.221 0.162 0.4319 -0.2421 0.2110 2376TIP3 OH263701 5.129 2.463 9.522 0.2376 -0.2874 0.4015 2376TIP3 H163702 5.101 2.520 9.593 1.9450 -1.9606 2.5854 2376TIP3 H263703 5.064 2.476 9.454 -1.5892 1.3294 2.3005 2377TIP3 OH263704 11.560 3.106 12.799 -0.4293 0.0857 0.2505 2377TIP3 H163705 11.530 3.071 12.883 0.4017 -0.4997 0.3086 2377TIP3 H263706 11.501 3.067 12.734 -0.2343 -0.5104 0.4313 2378TIP3 OH263707 3.474 5.673 8.807 0.0409 -0.4216 -0.1564 2378TIP3 H163708 3.426 5.610 8.861 0.8071 -2.7351 -1.9751 2378TIP3 H263709 3.407 5.733 8.774 -0.5003 0.7921 2.8631 2379TIP3 OH263710 1.997 4.096 13.417 0.9380 -0.0477 0.1822 2379TIP3 H163711 2.023 4.149 13.343 -1.8627 -0.5125 -1.2664 2379TIP3 H263712 2.023 4.007 13.393 0.4131 -0.1379 -0.0608 2380TIP3 OH263713 4.583 3.903 0.794 0.3418 0.4462 -0.1966 2380TIP3 H163714 4.502 3.852 0.799 -0.0362 0.9898 -0.6175 2380TIP3 H263715 4.591 3.944 0.880 0.6531 -0.3131 0.1477 2381TIP3 OH263716 2.928 8.928 10.300 0.4340 0.2116 -0.5780 2381TIP3 H163717 2.842 8.958 10.272 -0.4819 -1.9822 -0.3582 2381TIP3 H263718 2.923 8.924 10.395 0.8462 0.2692 -0.5510 2382TIP3 OH263719 3.720 1.510 0.824 0.3868 0.5309 0.0351 2382TIP3 H163720 3.668 1.432 0.844 0.1388 1.2820 2.7257 2382TIP3 H263721 3.796 1.504 0.881 0.9306 1.7176 -0.5213 2383TIP3 OH263722 3.233 1.390 11.969 0.1803 -0.1826 -0.2622 2383TIP3 H163723 3.306 1.386 12.031 -0.1846 0.5410 0.2351 2383TIP3 H263724 3.201 1.300 11.964 -0.3950 -0.1066 1.3614 2384TIP3 OH263725 0.638 1.700 10.615 0.1695 0.3381 0.1026 2384TIP3 H163726 0.709 1.763 10.631 -0.5171 0.9484 0.8499 2384TIP3 H263727 0.663 1.623 10.665 1.1188 -0.0943 -0.9809 2385TIP3 OH263728 10.908 5.541 12.035 0.6602 0.5881 0.1451 2385TIP3 H163729 10.979 5.600 12.010 0.7421 0.6176 0.4421 2385TIP3 H263730 10.829 5.581 11.998 0.5667 1.4520 1.2450 2386TIP3 OH263731 0.919 5.988 10.933 -0.0220 -0.0810 0.0307 2386TIP3 H163732 0.838 5.939 10.915 0.2710 -0.2498 -0.8693 2386TIP3 H263733 0.988 5.922 10.926 0.1110 -0.2151 2.0491 2387TIP3 OH263734 0.549 1.048 11.458 -0.3551 0.3180 0.0465 2387TIP3 H163735 0.518 0.960 11.479 -0.5926 0.0071 -1.4830 2387TIP3 H263736 0.562 1.089 11.543 0.3482 -1.3924 0.8245 2388TIP3 OH263737 1.507 1.929 9.420 -0.3234 0.6104 -0.8973 2388TIP3 H163738 1.503 2.012 9.468 -1.1842 -0.0775 0.2669 2388TIP3 H263739 1.471 1.950 9.334 1.8299 2.0122 -1.5543 2389TIP3 OH263740 8.913 6.370 2.707 -0.3090 0.0574 -0.3274 2389TIP3 H163741 8.849 6.440 2.718 -0.6151 -0.3975 0.9933 2389TIP3 H263742 8.909 6.321 2.789 -0.0438 -1.4701 -1.1866 2390TIP3 OH263743 4.591 8.529 9.374 -0.0493 -0.5555 0.0518 2390TIP3 H163744 4.572 8.570 9.459 -0.6163 0.7390 -0.6748 2390TIP3 H263745 4.670 8.574 9.343 -0.5507 -0.1493 -0.6562 2391TIP3 OH263746 7.808 11.576 12.282 -0.1226 0.2542 0.2117 2391TIP3 H163747 7.802 11.671 12.276 -1.1248 0.2778 1.2509 2391TIP3 H263748 7.733 11.551 12.336 0.8824 -1.0026 1.0885 2392TIP3 OH263749 1.364 3.882 10.809 0.2944 0.4175 0.7671 2392TIP3 H163750 1.302 3.821 10.850 -0.4009 0.4403 -0.2094 2392TIP3 H263751 1.425 3.826 10.762 0.4972 0.4262 1.0197 2393TIP3 OH263752 8.777 11.641 2.936 0.1482 -0.5024 -0.0456 2393TIP3 H163753 8.798 11.573 2.999 -0.8600 -0.3201 0.5049 2393TIP3 H263754 8.686 11.664 2.955 -0.0095 -0.0832 -1.2262 2394TIP3 OH263755 8.529 11.436 9.364 0.4577 -0.1457 0.0846 2394TIP3 H163756 8.488 11.443 9.450 0.4949 0.7137 0.0353 2394TIP3 H263757 8.488 11.504 9.311 0.5388 -0.5688 -0.5461 2395TIP3 OH263758 0.416 11.099 10.530 -0.0065 -0.0187 0.4332 2395TIP3 H163759 0.378 11.086 10.442 1.5327 -0.8395 -0.1374 2395TIP3 H263760 0.506 11.068 10.522 -0.2966 -1.7140 2.7576 2396TIP3 OH263761 5.032 6.354 1.961 -0.2482 0.0240 0.0447 2396TIP3 H163762 5.070 6.432 2.003 0.5832 -0.4814 0.2564 2396TIP3 H263763 5.093 6.334 1.890 1.2025 -2.1585 1.7913 2397TIP3 OH263764 7.619 7.952 11.859 -0.2617 -0.0932 0.1124 2397TIP3 H163765 7.530 7.971 11.890 -0.9606 -2.2890 -0.3229 2397TIP3 H263766 7.617 7.973 11.765 -0.3323 -0.1477 0.1012 2398TIP3 OH263767 6.497 4.737 10.677 -0.2851 0.3174 0.7059 2398TIP3 H163768 6.477 4.816 10.728 0.4114 1.0056 -0.0544 2398TIP3 H263769 6.502 4.768 10.587 -4.1451 -1.3157 -0.2497 2399TIP3 OH263770 5.074 2.449 0.954 0.4459 0.3846 0.4113 2399TIP3 H163771 5.107 2.492 0.875 -2.7673 1.5365 -0.4514 2399TIP3 H263772 5.074 2.518 1.020 -2.5229 1.2602 -0.3458 2400TIP3 OH263773 3.607 0.595 12.927 -0.0029 -0.2580 -0.0637 2400TIP3 H163774 3.637 0.566 13.013 0.3286 -0.4455 -0.2414 2400TIP3 H263775 3.529 0.541 12.910 -0.3805 0.1451 0.3424 2401TIP3 OH263776 9.213 7.061 3.076 0.2326 0.3704 -0.1635 2401TIP3 H163777 9.289 7.055 3.133 -0.1736 0.4583 0.3924 2401TIP3 H263778 9.151 6.997 3.110 -0.8186 1.8092 0.7484 2402TIP3 OH263779 1.503 11.496 10.828 -0.0095 -0.2091 0.3301 2402TIP3 H163780 1.542 11.560 10.768 0.8028 -2.1014 -1.2556 2402TIP3 H263781 1.577 11.444 10.859 -0.8794 -1.8446 -0.2410 2403TIP3 OH263782 9.036 6.960 9.504 -0.2312 -0.4958 -0.5044 2403TIP3 H163783 9.032 6.985 9.411 0.0475 -0.1869 -0.4342 2403TIP3 H263784 8.954 6.993 9.540 0.2759 0.6415 -0.3403 2404TIP3 OH263785 1.908 2.540 12.313 -0.5001 -0.5388 -0.8020 2404TIP3 H163786 1.862 2.500 12.386 0.8932 -2.8696 -1.0936 2404TIP3 H263787 1.840 2.559 12.249 -1.5695 0.3047 0.5299 2405TIP3 OH263788 8.756 9.430 8.837 0.1643 0.3503 -0.3186 2405TIP3 H163789 8.769 9.346 8.793 -2.1155 0.3558 -1.1143 2405TIP3 H263790 8.717 9.487 8.770 2.0731 2.2449 0.0611 2406TIP3 OH263791 11.253 3.387 10.671 -0.1294 0.1928 -0.0126 2406TIP3 H163792 11.275 3.298 10.643 1.1352 -0.3176 2.2858 2406TIP3 H263793 11.281 3.442 10.599 -0.9504 -1.2581 -1.5009 2407TIP3 OH263794 6.265 6.558 9.447 0.3269 0.3823 -0.1550 2407TIP3 H163795 6.313 6.515 9.518 -0.1932 -0.0924 -0.0836 2407TIP3 H263796 6.186 6.593 9.488 -0.0123 0.0424 -0.5019 2408TIP3 OH263797 5.530 1.657 1.294 0.3131 0.2097 0.4650 2408TIP3 H163798 5.557 1.687 1.381 1.4904 0.4576 0.0398 2408TIP3 H263799 5.540 1.562 1.298 1.1542 0.2813 0.3704 2409TIP3 OH263800 2.771 0.100 11.340 0.1837 0.0345 0.2796 2409TIP3 H163801 2.737 0.038 11.275 -1.7372 1.0912 0.2028 2409TIP3 H263802 2.812 0.169 11.288 -2.0205 1.2666 0.0732 2410TIP3 OH263803 8.518 10.758 11.132 0.4557 -0.5839 -0.2578 2410TIP3 H163804 8.485 10.696 11.197 0.1066 -0.1193 0.0115 2410TIP3 H263805 8.576 10.815 11.181 -0.3126 0.1755 -0.2119 2411TIP3 OH263806 6.261 11.612 11.788 0.6782 -0.0023 -0.4409 2411TIP3 H163807 6.348 11.593 11.753 0.0110 -2.0972 -1.1685 2411TIP3 H263808 6.259 11.566 11.872 0.5822 0.8642 0.0413 2412TIP3 OH263809 6.859 4.151 9.434 0.1778 -0.5536 0.0888 2412TIP3 H163810 6.836 4.202 9.512 -1.1375 -2.5002 1.0799 2412TIP3 H263811 6.843 4.210 9.361 -1.0755 0.5173 1.1753 2413TIP3 OH263812 3.177 9.935 10.535 -0.6169 -0.6388 -0.1179 2413TIP3 H163813 3.125 9.857 10.515 1.9622 -2.0597 -1.9381 2413TIP3 H263814 3.171 9.989 10.456 0.4570 -0.7508 -0.2933 2414TIP3 OH263815 5.010 3.023 13.609 -0.2057 -0.3358 0.4325 2414TIP3 H163816 4.937 3.026 13.547 -1.4111 -1.0956 1.7742 2414TIP3 H263817 5.069 2.957 13.572 -0.1489 0.2938 -0.6656 2415TIP3 OH263818 3.205 5.182 10.351 0.4153 -0.5909 -0.0813 2415TIP3 H163819 3.137 5.237 10.392 1.3547 1.4038 -1.0287 2415TIP3 H263820 3.193 5.096 10.390 -0.1850 0.6285 2.6735 2416TIP3 OH263821 9.186 6.711 11.087 -0.1245 -0.4329 -0.2951 2416TIP3 H163822 9.111 6.768 11.071 -0.4024 -0.7064 0.0326 2416TIP3 H263823 9.197 6.662 11.005 0.2563 0.2422 -0.6611 2417TIP3 OH263824 9.418 6.734 11.566 0.4421 0.0102 0.1425 2417TIP3 H163825 9.397 6.816 11.611 1.7239 0.0524 0.6834 2417TIP3 H263826 9.432 6.760 11.475 -2.9015 -0.1747 -0.5608 2418TIP3 OH263827 7.873 0.322 3.186 0.4751 0.4783 -1.1826 2418TIP3 H163828 7.792 0.280 3.216 1.2685 0.2459 0.8173 2418TIP3 H263829 7.935 0.250 3.176 1.6123 0.9402 1.4863 2419TIP3 OH263830 4.126 2.714 12.486 -0.1309 -0.2928 -0.0032 2419TIP3 H163831 4.067 2.725 12.411 -0.0343 0.8605 0.0697 2419TIP3 H263832 4.090 2.640 12.534 -0.3008 -0.9395 -1.0810 2420TIP3 OH263833 5.866 4.205 11.514 -0.0903 -0.1397 -0.4379 2420TIP3 H163834 5.792 4.261 11.537 0.3943 -0.1249 1.1949 2420TIP3 H263835 5.836 4.116 11.534 -0.0748 -0.2496 -0.8946 2421TIP3 OH263836 6.077 7.237 1.432 -0.0862 -0.1502 0.0340 2421TIP3 H163837 6.055 7.329 1.420 -0.8540 0.1216 2.8265 2421TIP3 H263838 6.168 7.230 1.403 -0.3646 1.2201 -1.2564 2422TIP3 OH263839 4.448 4.792 2.172 0.2070 0.5514 -0.5896 2422TIP3 H163840 4.407 4.725 2.226 1.7426 0.1913 0.2107 2422TIP3 H263841 4.414 4.778 2.084 -0.7191 -0.2375 -0.1126 2423TIP3 OH263842 1.906 5.345 9.543 0.5577 0.1971 0.4666 2423TIP3 H163843 1.955 5.320 9.621 1.6321 0.5310 -0.0774 2423TIP3 H263844 1.909 5.441 9.542 2.1174 0.1745 -0.9124 2424TIP3 OH263845 1.007 9.017 9.359 0.2957 -0.3067 -0.0679 2424TIP3 H163846 0.997 9.099 9.310 1.2395 -0.2306 -0.1415 2424TIP3 H263847 1.007 9.043 9.451 -1.1656 -0.4193 0.0004 2425TIP3 OH263848 1.463 11.615 9.114 -0.2771 -0.1476 0.1831 2425TIP3 H163849 1.545 11.628 9.160 0.2149 0.2140 -0.7600 2425TIP3 H263850 1.424 11.538 9.155 -0.6433 1.0781 2.2562 2426TIP3 OH263851 5.065 5.309 11.079 0.2238 0.5625 -0.0811 2426TIP3 H163852 4.999 5.295 11.011 1.8844 -4.3789 -1.0710 2426TIP3 H263853 5.133 5.362 11.036 0.3504 -0.8383 -1.6783 2427TIP3 OH263854 4.810 1.854 0.634 0.2168 0.3276 1.1301 2427TIP3 H163855 4.897 1.817 0.647 0.3680 0.4139 0.3747 2427TIP3 H263856 4.801 1.919 0.704 1.0652 0.8713 0.7381 2428TIP3 OH263857 10.326 5.141 9.324 0.1394 -0.3384 -0.3172 2428TIP3 H163858 10.377 5.157 9.403 1.7907 -0.4908 -1.2891 2428TIP3 H263859 10.276 5.221 9.310 -1.4527 -0.9031 1.7292 2429TIP3 OH263860 5.554 4.820 9.930 0.0162 0.3473 -0.2545 2429TIP3 H163861 5.471 4.777 9.916 -1.0605 2.1801 0.1134 2429TIP3 H263862 5.543 4.867 10.013 1.3719 0.7041 -0.2523 2430TIP3 OH263863 2.048 0.038 8.654 -0.4714 -0.0646 0.0501 2430TIP3 H163864 1.960 0.031 8.690 -0.0495 1.5878 1.5468 2430TIP3 H263865 2.078 0.126 8.679 1.7217 -0.6857 -0.1475 2431TIP3 OH263866 8.070 4.093 13.453 0.7808 0.7027 -0.5697 2431TIP3 H163867 8.025 4.027 13.401 -0.4648 1.9719 -1.1432 2431TIP3 H263868 8.121 4.043 13.517 0.0873 -0.8010 -1.1681 2432TIP3 OH263869 4.066 11.180 9.743 -0.7957 -0.0057 -0.0135 2432TIP3 H163870 4.056 11.089 9.713 0.5479 0.2431 -1.3215 2432TIP3 H263871 4.002 11.188 9.814 -2.1597 -1.4601 -0.9876 2433TIP3 OH263872 7.745 4.396 10.638 0.0612 -0.0737 -0.1825 2433TIP3 H163873 7.813 4.452 10.599 1.0479 -1.4382 -0.5151 2433TIP3 H263874 7.698 4.360 10.563 -1.0676 0.8538 0.0473 2434TIP3 OH263875 5.341 1.233 9.449 -0.3747 -0.2736 -0.0662 2434TIP3 H163876 5.252 1.222 9.480 -0.9913 -0.4069 -1.7464 2434TIP3 H263877 5.335 1.304 9.384 0.8268 0.0213 0.1113 2435TIP3 OH263878 5.635 4.143 8.982 0.8501 -0.5725 -0.0577 2435TIP3 H163879 5.590 4.212 9.031 1.0994 0.2698 -1.0036 2435TIP3 H263880 5.578 4.126 8.907 -0.4664 -3.1376 1.3892 2436TIP3 OH263881 2.525 6.590 2.010 -0.5398 -0.4490 -0.0607 2436TIP3 H163882 2.609 6.633 2.023 -0.2545 -1.7642 3.7259 2436TIP3 H263883 2.461 6.651 2.046 -1.1015 -0.0591 -1.6379 2437TIP3 OH263884 5.924 4.073 11.257 1.2826 -0.0125 -0.2368 2437TIP3 H163885 5.980 3.998 11.273 0.2999 -0.9109 -0.8990 2437TIP3 H263886 5.885 4.094 11.342 0.2880 -1.3072 -0.3531 2438TIP3 OH263887 8.502 3.291 2.095 -0.1301 0.6085 0.0310 2438TIP3 H163888 8.462 3.249 2.171 -0.9424 1.7750 0.2833 2438TIP3 H263889 8.567 3.351 2.132 -0.3467 0.9927 -0.1988 2439TIP3 OH263890 5.101 2.293 10.180 0.2611 0.0561 -1.1700 2439TIP3 H163891 5.139 2.288 10.092 0.8635 0.1962 -0.9232 2439TIP3 H263892 5.139 2.219 10.226 0.3453 0.2813 -0.8755 2440TIP3 OH263893 8.110 0.746 13.402 -0.2268 0.3907 -0.0414 2440TIP3 H163894 8.160 0.708 13.330 1.9482 -0.7180 1.9152 2440TIP3 H263895 8.077 0.670 13.451 -0.1350 1.0722 1.1095 2441TIP3 OH263896 9.374 5.171 10.830 0.1051 0.2458 -0.2965 2441TIP3 H163897 9.388 5.078 10.812 1.1954 0.8931 -3.4159 2441TIP3 H263898 9.417 5.186 10.914 0.5514 -1.8930 -0.0793 2442TIP3 OH263899 3.904 3.710 11.568 0.1041 -0.1384 0.0665 2442TIP3 H163900 3.862 3.731 11.485 0.0719 -1.6838 -0.3344 2442TIP3 H263901 3.844 3.746 11.634 -0.9391 -0.7113 -0.5422 2443TIP3 OH263902 6.874 9.921 1.102 -0.3427 -0.0394 -0.3100 2443TIP3 H163903 6.908 9.964 1.180 -0.0654 0.5204 -0.7271 2443TIP3 H263904 6.951 9.886 1.058 -0.2871 1.0591 -1.1565 2444TIP3 OH263905 9.227 9.729 12.236 -0.0783 0.1372 -0.2333 2444TIP3 H163906 9.226 9.731 12.140 0.8359 4.7782 -0.3430 2444TIP3 H263907 9.134 9.731 12.260 -0.3593 -2.1243 -0.8789 2445TIP3 OH263908 5.741 5.190 1.092 -0.8138 -0.2432 -0.5760 2445TIP3 H163909 5.777 5.102 1.104 -0.6733 -0.1649 -0.4197 2445TIP3 H263910 5.816 5.243 1.065 -0.7739 -0.0419 -0.0763 2446TIP3 OH263911 2.785 10.237 0.076 -0.0437 -0.4942 -0.9684 2446TIP3 H163912 2.790 10.143 0.057 -0.5210 -1.0110 1.1132 2446TIP3 H263913 2.857 10.252 0.137 -1.3178 -0.0339 0.4786 2447TIP3 OH263914 5.357 8.306 0.750 -0.0828 -0.2749 0.0081 2447TIP3 H163915 5.376 8.331 0.840 -0.0742 0.5766 -0.2226 2447TIP3 H263916 5.428 8.343 0.698 -1.5302 1.7359 -0.6895 2448TIP3 OH263917 3.435 0.589 12.234 0.1313 0.1105 0.6133 2448TIP3 H163918 3.407 0.572 12.144 -1.6079 0.6776 1.0116 2448TIP3 H263919 3.486 0.511 12.257 -0.9869 -0.9312 -0.2447 2449TIP3 OH263920 6.119 3.770 12.833 0.2144 0.4735 -0.0372 2449TIP3 H163921 6.058 3.768 12.759 -0.6220 -0.2610 0.6509 2449TIP3 H263922 6.088 3.700 12.891 1.7469 0.0500 0.3119 2450TIP3 OH263923 4.609 1.521 12.318 -0.0374 -0.1017 0.5256 2450TIP3 H163924 4.622 1.580 12.392 -0.9560 -0.0024 0.6214 2450TIP3 H263925 4.523 1.545 12.283 0.7684 0.4904 -1.1575 2451TIP3 OH263926 1.624 1.379 13.198 0.5639 -0.4351 -0.2504 2451TIP3 H163927 1.587 1.332 13.273 1.0430 -0.8110 -0.2422 2451TIP3 H263928 1.645 1.466 13.233 0.0952 -0.3628 -0.1453 2452TIP3 OH263929 7.440 2.747 10.284 0.2827 -0.2795 0.0731 2452TIP3 H163930 7.420 2.675 10.225 -0.3331 -0.4668 0.4975 2452TIP3 H263931 7.357 2.794 10.293 0.5514 0.1747 0.2138 2453TIP3 OH263932 7.734 11.588 10.246 -0.3901 0.2026 0.1720 2453TIP3 H163933 7.641 11.581 10.264 -0.5388 1.7760 0.1296 2453TIP3 H263934 7.765 11.657 10.304 1.5385 -2.6825 2.8854 2454TIP3 OH263935 4.300 4.016 10.892 -0.0407 0.4567 -0.1701 2454TIP3 H163936 4.235 4.007 10.962 0.4371 2.8472 0.6723 2454TIP3 H263937 4.290 4.107 10.862 2.1473 0.5467 -0.7682 2455TIP3 OH263938 5.834 5.984 10.733 0.3329 -0.2927 0.3000 2455TIP3 H163939 5.918 5.978 10.687 0.5548 1.3686 0.4148 2455TIP3 H263940 5.844 6.060 10.791 -1.7406 0.9199 -0.7840 2456TIP3 OH263941 5.458 2.575 2.651 0.2019 0.9455 0.5307 2456TIP3 H163942 5.460 2.501 2.590 -2.4045 0.9225 0.3351 2456TIP3 H263943 5.550 2.595 2.668 1.0765 -2.8588 1.2703 2457TIP3 OH263944 3.046 5.259 12.088 -0.1479 -0.5833 -0.0672 2457TIP3 H163945 3.011 5.298 12.168 -3.7140 0.2030 -1.8297 2457TIP3 H263946 3.105 5.190 12.120 -1.9274 -0.7818 3.2522 2458TIP3 OH263947 11.332 11.274 11.462 -0.1592 -0.4376 -0.2087 2458TIP3 H163948 11.336 11.252 11.555 -0.7562 -1.0197 -0.3161 2458TIP3 H263949 11.328 11.370 11.460 1.6371 -0.3013 0.3002 2459TIP3 OH263950 0.301 2.827 8.788 0.0502 -0.2169 0.2848 2459TIP3 H163951 0.306 2.914 8.749 1.4707 -0.3861 0.0379 2459TIP3 H263952 0.321 2.767 8.716 2.6482 -0.5352 1.1960 2460TIP3 OH263953 4.239 3.912 1.583 -0.0313 -0.2374 0.2640 2460TIP3 H163954 4.202 3.865 1.658 0.4969 -2.2976 -0.6985 2460TIP3 H263955 4.191 3.994 1.580 -2.0136 -1.3028 1.1944 2461TIP3 OH263956 3.573 0.562 1.212 0.0898 0.1759 -0.3305 2461TIP3 H163957 3.658 0.535 1.245 -0.1322 -0.0162 0.1011 2461TIP3 H263958 3.592 0.617 1.137 0.5767 -1.8523 -1.7837 2462TIP3 OH263959 4.395 9.814 1.417 0.0355 0.3810 -0.7912 2462TIP3 H163960 4.443 9.733 1.397 -3.1647 -1.6850 -0.8302 2462TIP3 H263961 4.348 9.834 1.336 -0.2675 1.5553 -0.3415 2463TIP3 OH263962 5.097 9.815 10.811 0.8385 0.6063 -0.2797 2463TIP3 H163963 5.100 9.786 10.720 1.3532 0.9626 -0.3770 2463TIP3 H263964 5.032 9.885 10.812 -0.2063 -0.3301 -0.0958 2464TIP3 OH263965 3.073 3.915 9.005 0.7573 -0.2930 -0.4527 2464TIP3 H163966 2.988 3.956 9.017 1.1288 0.2399 0.4312 2464TIP3 H263967 3.067 3.872 8.919 -0.1760 0.2593 -0.6765 2465TIP3 OH263968 6.995 0.333 8.462 -0.1295 -0.5109 0.4874 2465TIP3 H163969 7.015 0.346 8.370 -0.8739 0.2817 0.4181 2465TIP3 H263970 7.051 0.395 8.508 0.4932 -1.1490 0.6036 2466TIP3 OH263971 3.363 2.676 11.803 -0.3314 -0.0356 -0.2043 2466TIP3 H163972 3.392 2.604 11.747 -0.9571 -1.7270 1.5275 2466TIP3 H263973 3.275 2.697 11.771 -0.2189 -0.1630 -0.6083 2467TIP3 OH263974 4.697 1.370 9.187 0.1966 -0.2973 0.3432 2467TIP3 H163975 4.737 1.324 9.114 -1.4598 0.0835 -0.8714 2467TIP3 H263976 4.753 1.446 9.202 0.3454 -0.1514 -0.8471 2468TIP3 OH263977 4.215 9.565 9.641 0.3179 -0.0684 0.3777 2468TIP3 H163978 4.134 9.515 9.640 0.1111 0.2581 0.5456 2468TIP3 H263979 4.229 9.586 9.733 0.3903 0.2028 0.3052 2469TIP3 OH263980 11.568 7.972 13.597 -0.0200 -0.0211 -0.5085 2469TIP3 H163981 11.656 7.953 13.564 -0.8451 -0.4616 -2.6131 2469TIP3 H263982 11.563 8.067 13.601 -0.1483 0.0992 -2.5794 2470TIP3 OH263983 4.850 6.896 3.402 -0.0324 0.0727 0.4573 2470TIP3 H163984 4.912 6.873 3.471 0.1306 1.3728 0.7663 2470TIP3 H263985 4.768 6.912 3.448 0.1424 1.2035 0.4039 2471TIP3 OH263986 3.386 4.864 8.465 -0.3692 -0.3214 0.5939 2471TIP3 H163987 3.377 4.936 8.528 -0.6837 0.8239 -0.7153 2471TIP3 H263988 3.310 4.808 8.481 -0.6076 0.1152 1.0247 2472TIP3 OH263989 3.585 3.120 1.205 0.5181 -0.0042 0.4520 2472TIP3 H163990 3.538 3.125 1.122 0.4619 -2.8493 0.2190 2472TIP3 H263991 3.647 3.193 1.202 -0.0426 0.4454 -1.7122 2473TIP3 OH263992 11.410 3.745 2.561 -0.2803 0.1589 0.6449 2473TIP3 H163993 11.437 3.657 2.535 0.3893 0.2149 1.1220 2473TIP3 H263994 11.446 3.756 2.649 -0.3353 0.9165 0.5795 2474TIP3 OH263995 3.127 10.895 11.075 0.1932 0.1006 0.2324 2474TIP3 H163996 3.045 10.892 11.025 0.3752 -0.1722 -0.0501 2474TIP3 H263997 3.099 10.912 11.166 -0.1661 0.1220 0.1191 2475TIP3 OH263998 6.766 3.394 9.166 0.1960 -0.1909 0.3507 2475TIP3 H163999 6.791 3.442 9.087 -2.5502 2.0388 0.6910 2475TIP3 H264000 6.817 3.435 9.236 0.8017 -0.5065 0.1038 2476TIP3 OH264001 1.683 9.688 10.767 -0.6997 0.0634 -0.3739 2476TIP3 H164002 1.610 9.701 10.828 -0.8436 2.4418 -0.9224 2476TIP3 H264003 1.704 9.595 10.774 -2.1608 -0.1984 1.6205 2477TIP3 OH264004 10.097 11.300 13.593 0.2347 -0.4469 -0.2596 2477TIP3 H164005 10.043 11.376 13.574 0.0758 -0.8062 -1.3438 2477TIP3 H264006 10.138 11.278 13.509 1.2771 -0.7939 0.3130 2478TIP3 OH264007 11.363 4.497 9.609 0.6377 0.2369 0.8190 2478TIP3 H164008 11.418 4.551 9.666 0.6362 1.6475 -0.4862 2478TIP3 H264009 11.303 4.558 9.567 2.1597 -0.3128 -2.4957 2479TIP3 OH264010 1.917 5.310 10.028 -0.0522 0.1660 -0.1016 2479TIP3 H164011 1.845 5.327 10.088 -0.1904 -2.4591 0.5820 2479TIP3 H264012 1.989 5.281 10.084 0.2127 -1.1382 -1.0745 2480TIP3 OH264013 2.294 3.035 3.799 -0.5550 -0.1224 -0.0242 2480TIP3 H164014 2.319 3.125 3.779 0.0393 -0.8142 -2.8278 2480TIP3 H264015 2.371 2.996 3.839 -0.7974 0.5687 1.1484 2481TIP3 OH264016 3.269 11.233 0.112 0.1870 0.0656 0.1534 2481TIP3 H164017 3.291 11.168 0.046 -1.0682 -0.3521 0.1142 2481TIP3 H264018 3.325 11.211 0.187 -0.9298 -1.7701 0.5321 2482TIP3 OH264019 10.469 11.232 9.329 0.2053 0.2046 -0.3902 2482TIP3 H164020 10.534 11.267 9.267 1.4467 -1.2783 -0.0075 2482TIP3 H264021 10.519 11.216 9.409 0.0023 -3.1235 -0.7770 2483TIP3 OH264022 7.346 3.785 0.370 0.3975 -0.2561 -1.1903 2483TIP3 H164023 7.292 3.742 0.305 0.1975 -0.3347 -0.9742 2483TIP3 H264024 7.343 3.727 0.446 -0.6162 0.5722 -0.5713 2484TIP3 OH264025 6.515 3.992 13.351 -0.0658 -0.5503 0.2618 2484TIP3 H164026 6.588 3.937 13.320 -0.8274 -2.3412 1.4810 2484TIP3 H264027 6.546 4.082 13.339 2.3858 -1.2384 0.7966 2485TIP3 OH264028 8.146 6.565 4.292 0.1761 0.4942 0.4282 2485TIP3 H164029 8.207 6.601 4.228 1.6901 -1.0884 0.8944 2485TIP3 H264030 8.097 6.499 4.243 -0.8913 1.4628 0.1617 2486TIP3 OH264031 3.927 0.645 10.823 0.5552 -0.2310 0.5356 2486TIP3 H164032 3.890 0.559 10.803 1.2652 -0.5900 0.7171 2486TIP3 H264033 3.984 0.629 10.899 -0.2764 0.6436 1.3675 2487TIP3 OH264034 5.300 3.893 1.056 0.4271 0.3527 0.0188 2487TIP3 H164035 5.286 3.887 1.151 0.9906 -1.0791 0.0266 2487TIP3 H264036 5.380 3.945 1.047 1.8212 -1.5938 0.4721 2488TIP3 OH264037 5.456 4.831 11.377 -0.1212 -0.2554 -0.4891 2488TIP3 H164038 5.389 4.892 11.407 0.5948 1.2603 -1.7882 2488TIP3 H264039 5.484 4.785 11.456 -0.7176 1.0983 0.5553 2489TIP3 OH264040 9.054 7.585 11.350 -0.0174 -0.7296 -0.4388 2489TIP3 H164041 8.982 7.548 11.299 -2.1901 -0.6868 2.3479 2489TIP3 H264042 9.098 7.508 11.387 -0.4070 -0.7132 0.0738 2490TIP3 OH264043 4.958 3.278 0.664 0.3031 -0.4820 -0.1918 2490TIP3 H164044 5.032 3.327 0.627 0.0780 -0.4217 -0.5648 2490TIP3 H264045 4.999 3.211 0.719 0.6041 0.7851 1.2087 2491TIP3 OH264046 7.776 10.420 10.756 -0.1194 1.0563 0.6440 2491TIP3 H164047 7.864 10.458 10.761 0.3865 0.0126 0.0299 2491TIP3 H264048 7.749 10.410 10.848 0.9981 0.0865 0.8980 2492TIP3 OH264049 7.383 4.313 9.311 -0.4242 -0.0082 0.3412 2492TIP3 H164050 7.442 4.259 9.259 -0.5448 0.3927 -0.2293 2492TIP3 H264051 7.313 4.254 9.337 -0.9565 0.0311 -0.9319 2493TIP3 OH264052 3.224 3.150 1.334 -0.1008 -0.2072 0.0453 2493TIP3 H164053 3.149 3.135 1.391 -0.5499 -0.3682 -0.5714 2493TIP3 H264054 3.273 3.068 1.337 0.4404 0.1507 1.0120 2494TIP3 OH264055 5.450 6.586 10.468 0.4421 0.5452 0.7008 2494TIP3 H164056 5.441 6.621 10.557 -1.5940 -0.2206 0.8512 2494TIP3 H264057 5.453 6.491 10.481 -1.6500 0.3240 -0.1054 2495TIP3 OH264058 1.989 4.892 10.203 -0.0885 0.3660 -0.0085 2495TIP3 H164059 2.001 4.871 10.296 -1.3079 -0.5935 -0.0404 2495TIP3 H264060 1.898 4.920 10.196 -0.2010 -0.1913 -1.0076 2496TIP3 OH264061 0.891 10.949 10.513 -0.4518 0.2282 -1.1078 2496TIP3 H164062 0.979 10.915 10.499 0.3440 1.6733 0.0338 2496TIP3 H264063 0.881 11.019 10.448 0.1813 1.6129 0.2196 2497TIP3 OH264064 2.224 2.570 13.562 0.1330 -0.2391 0.0536 2497TIP3 H164065 2.151 2.526 13.518 0.1725 1.2037 -1.5839 2497TIP3 H264066 2.183 2.623 13.630 -0.6802 2.0809 -2.0942 2498TIP3 OH264067 11.056 0.379 2.115 0.8037 0.3194 -0.6540 2498TIP3 H164068 10.994 0.447 2.141 -2.0077 -1.2230 -2.8509 2498TIP3 H264069 11.079 0.335 2.197 -1.4506 0.6181 0.2147 2499TIP3 OH264070 3.601 9.699 11.122 -0.1862 0.1176 -0.3399 2499TIP3 H164071 3.539 9.771 11.133 -1.1693 -0.8622 0.7047 2499TIP3 H264072 3.666 9.713 11.191 0.1260 0.4765 -0.6960 2500TIP3 OH264073 4.961 6.710 9.236 0.0249 -0.1985 -0.0537 2500TIP3 H164074 4.980 6.790 9.187 -0.8257 -0.2046 -0.4164 2500TIP3 H264075 4.918 6.653 9.172 0.9710 -1.1079 0.0853 2501TIP3 OH264076 4.199 9.316 9.397 0.0813 0.5373 -0.4634 2501TIP3 H164077 4.208 9.410 9.417 -1.8861 0.4891 0.9450 2501TIP3 H264078 4.201 9.311 9.302 -0.1890 2.0626 -0.5771 2502TIP3 OH264079 5.980 11.228 12.685 -0.1379 -0.1812 -0.5939 2502TIP3 H164080 5.892 11.268 12.679 0.0270 0.4783 0.7961 2502TIP3 H264081 5.964 11.134 12.683 -1.0041 -0.0920 0.5306 2503TIP3 OH264082 6.158 8.239 11.861 -0.7061 0.3697 0.1153 2503TIP3 H164083 6.214 8.161 11.855 1.0809 1.5545 0.6105 2503TIP3 H264084 6.170 8.283 11.777 -0.4983 0.8805 0.4097 2504TIP3 OH264085 3.523 3.729 13.575 -0.4545 -0.8635 0.4500 2504TIP3 H164086 3.603 3.685 13.546 -0.1513 -1.1695 1.7035 2504TIP3 H264087 3.552 3.788 13.645 -1.2518 -0.6166 0.5825 2505TIP3 OH264088 0.387 4.829 10.888 -0.1747 -0.5928 -0.1013 2505TIP3 H164089 0.361 4.737 10.893 1.2031 -0.9726 0.3819 2505TIP3 H264090 0.432 4.846 10.970 -0.7940 0.6523 0.0050 2506TIP3 OH264091 8.590 6.896 8.941 -0.0859 0.0873 -0.3665 2506TIP3 H164092 8.660 6.840 8.974 -0.7712 -0.6689 -0.1625 2506TIP3 H264093 8.629 6.983 8.936 0.7125 -0.2255 0.2360 2507TIP3 OH264094 1.568 5.119 11.320 0.0258 -0.2680 -0.1525 2507TIP3 H164095 1.585 5.102 11.413 0.6733 0.2761 -0.1662 2507TIP3 H264096 1.479 5.087 11.306 0.1759 -1.0029 0.4882 2508TIP3 OH264097 3.494 6.808 12.467 0.2486 -0.0027 0.2367 2508TIP3 H164098 3.581 6.817 12.428 0.5938 -0.7553 0.7986 2508TIP3 H264099 3.478 6.713 12.467 -1.1693 0.1929 -1.1269 2509TIP3 OH264100 1.933 8.258 2.755 0.2103 -0.3358 -0.4921 2509TIP3 H164101 1.896 8.344 2.737 -0.2646 -0.0205 1.6673 2509TIP3 H264102 1.892 8.200 2.691 0.1998 0.9407 -1.6976 2510TIP3 OH264103 0.750 4.924 4.590 -0.1292 0.2634 0.3189 2510TIP3 H164104 0.734 5.017 4.576 -0.6553 -0.1156 -2.0405 2510TIP3 H264105 0.829 4.905 4.540 -0.1034 -0.6087 0.6637 2511TIP3 OH264106 6.064 7.653 9.592 0.5170 0.3237 0.0818 2511TIP3 H164107 6.062 7.659 9.688 0.9054 1.2221 0.0412 2511TIP3 H264108 6.149 7.614 9.572 -0.3328 -1.6913 0.1644 2512TIP3 OH264109 7.581 1.750 12.506 -0.1261 0.3098 -0.2845 2512TIP3 H164110 7.625 1.806 12.442 2.5202 -0.8196 0.3713 2512TIP3 H264111 7.568 1.806 12.583 1.1487 0.4580 -0.1518 2513TIP3 OH264112 1.105 0.464 12.343 0.3093 0.0030 -0.1567 2513TIP3 H164113 1.020 0.447 12.384 -0.2601 -0.3347 -1.4242 2513TIP3 H264114 1.168 0.464 12.415 -0.6688 -0.4952 0.7050 2514TIP3 OH264115 6.348 10.859 1.375 0.0675 -0.3242 -0.5714 2514TIP3 H164116 6.401 10.864 1.295 -0.6241 -0.4597 -1.0509 2514TIP3 H264117 6.411 10.865 1.446 0.6952 -0.1695 -1.1308 2515TIP3 OH264118 8.609 0.448 8.590 0.1108 -0.2471 0.9229 2515TIP3 H164119 8.572 0.371 8.548 1.3732 -0.6179 0.4395 2515TIP3 H264120 8.687 0.416 8.635 0.6454 0.7433 0.7302 2516TIP3 OH264121 2.471 2.417 4.411 0.3162 0.7209 0.0546 2516TIP3 H164122 2.492 2.351 4.478 3.1392 0.5921 -0.8556 2516TIP3 H264123 2.497 2.500 4.451 0.9038 0.7729 -0.4296 2517TIP3 OH264124 3.506 2.547 9.674 -0.0263 -0.0447 0.5937 2517TIP3 H164125 3.499 2.458 9.637 -0.2697 -0.1922 0.9959 2517TIP3 H264126 3.537 2.600 9.601 1.4524 -0.7194 0.6985 2518TIP3 OH264127 1.969 3.288 0.212 0.2072 0.3317 0.3591 2518TIP3 H164128 1.895 3.283 0.271 0.9039 0.8953 1.3076 2518TIP3 H264129 2.007 3.375 0.227 0.2289 0.6070 -1.1304 2519TIP3 OH264130 3.873 7.510 1.645 0.6213 -0.2173 0.0171 2519TIP3 H164131 3.927 7.574 1.692 -1.5727 0.4503 1.8256 2519TIP3 H264132 3.885 7.428 1.692 -0.3596 0.0810 0.8253 2520TIP3 OH264133 9.670 4.428 11.988 0.1442 0.3197 -0.0511 2520TIP3 H164134 9.712 4.511 12.011 -0.1235 0.4042 0.1483 2520TIP3 H264135 9.703 4.365 12.052 0.5336 0.2174 -0.3533 2521TIP3 OH264136 6.034 11.297 1.003 -0.3091 0.0871 0.8217 2521TIP3 H164137 6.077 11.248 0.932 -1.3217 -2.2019 1.6825 2521TIP3 H264138 5.966 11.348 0.960 -0.5314 -0.8183 0.0751 2522TIP3 OH264139 1.617 2.062 3.059 -0.5352 0.1156 -0.7730 2522TIP3 H164140 1.564 2.090 3.133 -0.2566 0.5632 -0.7418 2522TIP3 H264141 1.553 2.044 2.990 -0.6870 1.6333 -1.0638 2523TIP3 OH264142 7.517 10.966 0.257 0.0283 -0.1629 0.1636 2523TIP3 H164143 7.512 10.873 0.278 0.2601 -0.2841 -0.3048 2523TIP3 H264144 7.465 10.976 0.178 -0.5242 0.2203 0.5668 2524TIP3 OH264145 4.282 9.052 2.931 -0.2344 0.8917 -0.5059 2524TIP3 H164146 4.294 9.095 3.015 0.5517 -0.9897 0.3973 2524TIP3 H264147 4.251 9.122 2.873 0.6103 2.5673 0.9456 2525TIP3 OH264148 4.627 9.050 1.009 -0.0095 -1.1784 0.5241 2525TIP3 H164149 4.617 9.091 0.923 2.3236 0.6713 1.0430 2525TIP3 H264150 4.565 8.977 1.008 0.9979 -2.1907 -3.3267 2526TIP3 OH264151 5.726 2.517 10.085 -0.9133 0.5244 0.0716 2526TIP3 H164152 5.780 2.466 10.145 -1.3043 -0.4130 -0.3468 2526TIP3 H264153 5.775 2.597 10.069 -0.6788 0.6661 1.4216 2527TIP3 OH264154 3.060 5.694 9.572 0.2944 -0.1598 -0.1797 2527TIP3 H164155 3.153 5.713 9.578 0.1208 1.2162 -1.4500 2527TIP3 H264156 3.051 5.639 9.494 -0.0678 0.6038 -0.6881 2528TIP3 OH264157 4.718 3.953 10.591 -0.4654 -0.0803 -0.2230 2528TIP3 H164158 4.723 4.048 10.586 -0.3843 0.0941 2.0650 2528TIP3 H264159 4.795 3.928 10.642 0.4103 -1.5697 -2.1330 2529TIP3 OH264160 6.031 6.727 0.376 0.0597 0.6036 0.2930 2529TIP3 H164161 6.110 6.686 0.413 0.7595 1.2884 -0.4035 2529TIP3 H264162 5.972 6.736 0.450 -0.7124 -2.9058 0.3067 2530TIP3 OH264163 2.808 1.640 11.109 -0.1368 -0.0376 0.8638 2530TIP3 H164164 2.747 1.575 11.143 -0.4037 -0.9842 -1.2419 2530TIP3 H264165 2.866 1.591 11.050 0.0138 1.5059 -0.3550 2531TIP3 OH264166 7.025 11.079 10.736 -0.0123 0.6158 0.4490 2531TIP3 H164167 6.997 10.992 10.707 -0.3982 0.4779 1.2136 2531TIP3 H264168 7.115 11.087 10.705 -0.0502 0.0261 0.1861 2532TIP3 OH264169 0.951 9.649 3.291 -0.4269 0.1547 -0.1649 2532TIP3 H164170 0.891 9.615 3.225 -0.4767 -0.3093 0.1127 2532TIP3 H264171 1.024 9.685 3.240 0.4846 -1.9565 -0.4800 2533TIP3 OH264172 8.519 5.840 9.781 0.1229 0.2613 -0.2870 2533TIP3 H164173 8.457 5.812 9.713 -0.7469 1.8241 -0.1751 2533TIP3 H264174 8.598 5.864 9.733 1.8980 -4.4696 -0.2606 2534TIP3 OH264175 6.962 7.494 12.088 -0.4378 0.4104 0.0278 2534TIP3 H164176 6.888 7.468 12.144 0.5675 -2.0210 0.3810 2534TIP3 H264177 6.938 7.464 12.000 -0.2305 0.3544 -0.0118 2535TIP3 OH264178 8.995 2.249 12.314 -0.2099 -0.0580 -0.2871 2535TIP3 H164179 8.907 2.286 12.325 -0.2892 0.0293 -1.1789 2535TIP3 H264180 8.980 2.157 12.291 -0.0521 -0.1221 -0.1434 2536TIP3 OH264181 8.016 3.651 13.160 -0.3053 -0.7244 -0.4894 2536TIP3 H164182 8.040 3.589 13.091 0.1030 -0.4363 -0.6113 2536TIP3 H264183 8.028 3.602 13.241 2.7118 -0.0375 -0.3883 2537TIP3 OH264184 10.995 10.067 2.395 -0.0270 -0.0984 -0.6442 2537TIP3 H164185 11.019 10.143 2.448 1.5467 -0.6356 -0.5491 2537TIP3 H264186 10.983 10.102 2.307 -0.2919 0.4048 -0.4128 2538TIP3 OH264187 4.886 4.360 11.210 0.1501 -0.3072 0.5667 2538TIP3 H164188 4.919 4.440 11.250 2.0708 -0.3237 -0.8463 2538TIP3 H264189 4.848 4.388 11.127 -1.5944 -0.5785 1.2192 2539TIP3 OH264190 10.505 4.976 11.199 -0.1848 0.1342 0.2332 2539TIP3 H164191 10.441 4.951 11.132 2.5047 0.4731 -2.7100 2539TIP3 H264192 10.488 5.069 11.214 -0.6404 0.1344 -0.2335 2540TIP3 OH264193 7.254 3.566 12.055 0.4549 0.4257 -0.4075 2540TIP3 H164194 7.299 3.501 12.108 1.0753 0.0615 -1.3643 2540TIP3 H264195 7.273 3.541 11.965 1.2643 2.3169 -0.7967 2541TIP3 OH264196 4.798 3.294 2.235 0.0899 0.0657 0.2155 2541TIP3 H164197 4.837 3.290 2.148 -0.2400 2.1432 -0.0613 2541TIP3 H264198 4.855 3.352 2.285 -1.6349 1.7812 0.2953 2542TIP3 OH264199 4.841 2.013 12.200 0.1351 0.1956 0.5522 2542TIP3 H164200 4.754 1.993 12.237 -0.0335 0.3126 0.2240 2542TIP3 H264201 4.871 1.930 12.164 -0.5274 0.4809 -0.7307 2543TIP3 OH264202 11.100 7.174 9.830 0.1262 0.0261 0.0231 2543TIP3 H164203 11.174 7.132 9.785 1.1414 0.4073 1.2831 2543TIP3 H264204 11.117 7.268 9.820 0.8199 0.1362 1.8366 2544TIP3 OH264205 11.477 7.650 10.326 -0.5613 0.3999 -0.1200 2544TIP3 H164206 11.549 7.601 10.285 -1.4613 -1.3642 0.2758 2544TIP3 H264207 11.485 7.738 10.291 1.4813 0.1300 -0.4684 2545TIP3 OH264208 2.763 7.147 2.720 0.2617 0.3539 0.1717 2545TIP3 H164209 2.775 7.080 2.652 1.0869 1.5961 -0.9462 2545TIP3 H264210 2.728 7.223 2.673 1.1452 1.3505 1.0823 2546TIP3 OH264211 8.014 11.367 9.876 0.4176 0.9145 -0.1205 2546TIP3 H164212 7.959 11.359 9.953 1.9291 -1.5936 0.8147 2546TIP3 H264213 7.953 11.360 9.802 -0.6240 -1.5238 0.8636 2547TIP3 OH264214 4.255 0.630 8.299 -0.0530 -0.4191 0.0391 2547TIP3 H164215 4.347 0.658 8.300 -0.5234 1.3370 1.5699 2547TIP3 H264216 4.216 0.678 8.225 -0.0482 0.0950 0.3608 2548TIP3 OH264217 4.958 10.300 11.101 -0.3933 -0.5745 0.6651 2548TIP3 H164218 4.969 10.212 11.065 0.0715 -1.0899 2.0049 2548TIP3 H264219 4.871 10.298 11.142 -0.8968 -0.0102 -0.3489 2549TIP3 OH264220 2.883 4.583 10.878 0.7293 -0.0598 -0.2215 2549TIP3 H164221 2.860 4.655 10.819 -2.1224 0.1079 0.9376 2549TIP3 H264222 2.925 4.626 10.952 -0.5310 0.3995 0.2502 2550TIP3 OH264223 6.854 9.021 9.968 0.9832 -0.1885 -0.6996 2550TIP3 H164224 6.922 9.087 9.976 1.2792 -0.7780 2.9842 2550TIP3 H264225 6.773 9.066 9.994 1.2324 -1.2131 2.1168 2551TIP3 OH264226 8.455 8.545 9.482 0.0120 0.1307 -0.3199 2551TIP3 H164227 8.470 8.551 9.576 1.8839 1.1861 -0.6262 2551TIP3 H264228 8.381 8.604 9.466 1.6172 2.4142 0.1649 2552TIP3 OH264229 1.238 4.080 0.560 0.0485 -0.1192 0.0713 2552TIP3 H164230 1.198 4.160 0.526 -0.1804 -0.5494 -0.6874 2552TIP3 H264231 1.285 4.043 0.486 1.9998 0.4427 0.9639 2553TIP3 OH264232 7.185 3.319 9.019 -0.6034 0.1026 0.1350 2553TIP3 H164233 7.265 3.302 8.970 -0.0015 -0.7129 1.3532 2553TIP3 H264234 7.120 3.341 8.952 -0.5933 -3.7768 -1.3894 2554TIP3 OH264235 6.549 0.526 10.643 -0.8567 0.5573 0.3419 2554TIP3 H164236 6.601 0.589 10.693 -0.7216 -1.3892 2.8202 2554TIP3 H264237 6.487 0.490 10.705 -1.0424 -1.6348 -0.9896 2555TIP3 OH264238 9.112 1.870 9.996 -0.7854 0.8496 -0.4246 2555TIP3 H164239 9.026 1.830 9.987 -0.1454 -0.9529 0.9145 2555TIP3 H264240 9.171 1.810 9.951 -0.0243 1.1741 0.1267 2556TIP3 OH264241 7.197 1.215 0.724 0.4079 -0.1108 -1.0653 2556TIP3 H164242 7.236 1.302 0.725 -1.4331 0.7716 -1.6933 2556TIP3 H264243 7.208 1.186 0.633 0.7944 -0.4381 -0.9165 2557TIP3 OH264244 3.141 10.173 11.115 -0.3538 -0.1216 0.2135 2557TIP3 H164245 3.224 10.197 11.075 -0.3286 0.1212 0.4090 2557TIP3 H264246 3.075 10.212 11.058 -0.4475 -2.4096 -1.3875 2558TIP3 OH264247 4.041 9.209 13.019 0.4136 0.2654 0.4389 2558TIP3 H164248 4.115 9.242 13.070 -0.4473 1.8195 0.7619 2558TIP3 H264249 3.975 9.186 13.085 0.6059 -1.1866 0.1594 2559TIP3 OH264250 5.486 8.841 2.567 0.4486 -0.6005 -0.0495 2559TIP3 H164251 5.476 8.888 2.649 -1.3152 -3.7513 1.7245 2559TIP3 H264252 5.569 8.794 2.575 0.5373 -0.4916 -0.3108 2560TIP3 OH264253 9.089 1.375 12.539 -0.3191 0.3105 -0.3161 2560TIP3 H164254 8.999 1.400 12.518 -0.8219 0.0106 1.3370 2560TIP3 H264255 9.090 1.279 12.534 -0.4988 0.2131 1.0339 2561TIP3 OH264256 5.350 11.452 1.005 -0.0747 -0.5365 -0.5472 2561TIP3 H164257 5.291 11.393 1.052 -1.0433 0.9741 0.2176 2561TIP3 H264258 5.346 11.423 0.914 -1.1909 -1.1224 -0.3252 2562TIP3 OH264259 7.079 5.004 8.738 -0.2759 -0.5719 0.4331 2562TIP3 H164260 7.161 4.966 8.767 -0.4432 -2.2665 -1.1289 2562TIP3 H264261 7.013 4.937 8.755 -0.9205 -0.2149 -0.5200 2563TIP3 OH264262 10.146 3.095 10.070 -0.0349 0.4361 -0.3331 2563TIP3 H164263 10.112 3.098 10.159 -1.3335 0.1232 -0.8003 2563TIP3 H264264 10.209 3.023 10.071 -0.8830 -0.3267 0.0597 2564TIP3 OH264265 5.626 10.047 12.249 0.0624 -0.1244 0.5263 2564TIP3 H164266 5.666 10.123 12.207 -0.4291 -0.2138 -0.1204 2564TIP3 H264267 5.536 10.072 12.266 -0.1267 -0.5821 0.2341 2565TIP3 OH264268 10.255 0.504 8.417 -0.2717 0.5548 -0.1402 2565TIP3 H164269 10.315 0.504 8.342 -0.0902 -1.7822 -0.0849 2565TIP3 H264270 10.176 0.547 8.384 0.5558 1.5139 -0.9640 2566TIP3 OH264271 8.257 1.831 9.407 -0.0481 0.2358 0.2667 2566TIP3 H164272 8.310 1.784 9.471 -0.9916 0.5514 1.3043 2566TIP3 H264273 8.316 1.896 9.369 1.1274 -1.3890 -0.8089 2567TIP3 OH264274 7.553 2.648 9.096 0.6960 -1.1282 0.1481 2567TIP3 H164275 7.586 2.614 9.180 -0.9218 1.3936 1.9547 2567TIP3 H264276 7.630 2.685 9.054 1.5710 -2.5504 0.4175 2568TIP3 OH264277 7.296 4.311 1.235 0.1040 0.2934 0.2078 2568TIP3 H164278 7.219 4.307 1.292 0.1317 -1.1566 0.1910 2568TIP3 H264279 7.361 4.255 1.279 1.3180 1.8087 0.4346 2569TIP3 OH264280 5.933 10.515 9.551 0.1587 -0.6626 -0.0014 2569TIP3 H164281 6.019 10.550 9.576 -0.6349 0.9458 0.6178 2569TIP3 H264282 5.919 10.442 9.611 1.0133 -0.8160 0.0247 2570TIP3 OH264283 8.464 0.066 9.270 -0.7186 0.4663 -0.0521 2570TIP3 H164284 8.504 0.119 9.339 0.8954 0.4392 -0.9421 2570TIP3 H264285 8.517 0.082 9.192 -0.7609 -1.6844 -0.5985 2571TIP3 OH264286 6.877 2.571 9.402 -0.2736 0.5544 -0.3786 2571TIP3 H164287 6.823 2.645 9.377 0.9680 1.3950 -0.6684 2571TIP3 H264288 6.907 2.592 9.491 0.7075 0.7831 -0.7541 2572TIP3 OH264289 1.255 10.363 10.752 0.9340 -0.2658 -0.2640 2572TIP3 H164290 1.176 10.411 10.730 0.9652 -0.6831 -1.3393 2572TIP3 H264291 1.327 10.422 10.726 1.0532 1.0525 2.7135 2573TIP3 OH264292 7.114 10.152 10.381 -0.1683 -0.3022 -0.3039 2573TIP3 H164293 7.041 10.092 10.367 -0.3325 -0.1097 -0.2790 2573TIP3 H264294 7.190 10.107 10.344 -0.1144 -0.9250 0.5420 2574TIP3 OH264295 1.421 5.544 2.316 -0.5451 0.1497 0.1376 2574TIP3 H164296 1.344 5.514 2.266 -0.6882 0.0500 0.4192 2574TIP3 H264297 1.434 5.634 2.287 1.3451 -0.8505 -2.5546 2575TIP3 OH264298 1.430 3.736 0.538 0.0025 0.1164 0.1862 2575TIP3 H164299 1.433 3.749 0.633 -2.3608 -0.4369 0.3990 2575TIP3 H264300 1.343 3.702 0.522 -0.0101 1.1590 -2.3295 2576TIP3 OH264301 4.686 0.091 12.533 -0.5046 -0.2119 -0.0288 2576TIP3 H164302 4.641 0.163 12.577 -0.4610 -0.2737 0.1157 2576TIP3 H264303 4.779 0.116 12.534 -0.2784 -1.0116 1.4486 2577TIP3 OH264304 1.872 6.829 12.059 -0.0113 -0.4274 0.6362 2577TIP3 H164305 1.791 6.814 12.011 1.0622 -1.9294 -0.7967 2577TIP3 H264306 1.897 6.742 12.092 2.1525 -0.4669 -0.8981 2578TIP3 OH264307 5.811 7.240 10.770 -0.3568 0.2004 -0.3507 2578TIP3 H164308 5.847 7.313 10.820 -1.7421 0.1409 0.7803 2578TIP3 H264309 5.888 7.200 10.729 0.5946 1.3908 0.1953 2579TIP3 OH264310 4.507 2.622 4.273 -0.4158 -0.4360 0.2135 2579TIP3 H164311 4.516 2.675 4.352 2.7850 -0.9275 0.3290 2579TIP3 H264312 4.476 2.537 4.305 0.0349 -0.3751 0.8384 2580TIP3 OH264313 8.814 6.873 11.181 -0.0160 -0.2622 0.1487 2580TIP3 H164314 8.734 6.881 11.129 -0.1423 -0.3756 0.3239 2580TIP3 H264315 8.816 6.781 11.207 -0.6230 0.0624 1.4082 2581TIP3 OH264316 9.612 1.118 10.007 0.2301 0.1649 0.0354 2581TIP3 H164317 9.577 1.183 10.067 -1.7662 0.5863 -1.4535 2581TIP3 H264318 9.705 1.139 9.999 0.2827 0.8358 1.9740 2582TIP3 OH264319 2.070 4.300 10.836 -0.2342 0.0379 -0.0981 2582TIP3 H164320 2.151 4.289 10.886 0.9667 0.3124 -1.8862 2582TIP3 H264321 2.007 4.333 10.900 1.4753 1.2788 1.0308 2583TIP3 OH264322 6.597 0.850 9.851 0.3246 0.9476 0.8434 2583TIP3 H164323 6.593 0.936 9.891 -0.0037 1.3999 -0.1251 2583TIP3 H264324 6.614 0.867 9.758 -0.4785 0.0167 0.5074 2584TIP3 OH264325 3.731 4.222 1.828 0.0398 -0.2309 0.0837 2584TIP3 H164326 3.741 4.170 1.907 0.8480 1.5891 1.2300 2584TIP3 H264327 3.713 4.310 1.859 -1.3019 0.2239 -1.7986 2585TIP3 OH264328 3.043 3.317 0.647 0.4419 0.1994 -0.4904 2585TIP3 H164329 3.056 3.324 0.553 -0.7175 -0.5255 -0.7339 2585TIP3 H264330 2.998 3.398 0.671 -1.9703 -0.8394 -1.1368 2586TIP3 OH264331 10.606 7.871 13.040 0.5402 -0.0331 0.3940 2586TIP3 H164332 10.524 7.904 13.078 -0.1401 -2.5329 1.2681 2586TIP3 H264333 10.644 7.816 13.108 2.5847 0.4263 -0.2987 2587TIP3 OH264334 10.633 8.050 1.745 0.5935 -0.2522 0.2929 2587TIP3 H164335 10.574 7.975 1.740 -1.2917 1.1970 -0.4209 2587TIP3 H264336 10.648 8.063 1.839 0.2935 -1.0264 0.4561 2588TIP3 OH264337 10.407 1.756 9.550 -0.7383 -0.1146 0.1288 2588TIP3 H164338 10.478 1.799 9.597 -0.4981 0.0437 -0.3758 2588TIP3 H264339 10.328 1.797 9.585 -0.4904 1.1331 -0.7105 2589TIP3 OH264340 7.613 6.060 11.531 -0.0648 0.0173 0.6009 2589TIP3 H164341 7.531 6.083 11.575 -0.5764 0.3564 -0.4650 2589TIP3 H264342 7.584 6.020 11.448 0.8121 -2.3019 1.3193 2590TIP3 OH264343 5.875 1.513 12.365 -0.2024 -0.1797 0.2838 2590TIP3 H164344 5.821 1.477 12.295 -0.2918 1.6596 -0.6739 2590TIP3 H264345 5.896 1.439 12.420 0.0773 -1.7622 -1.8360 2591TIP3 OH264346 5.193 2.357 11.441 0.2516 -0.5721 0.0859 2591TIP3 H164347 5.193 2.411 11.363 -0.5761 -2.1335 -1.0528 2591TIP3 H264348 5.255 2.286 11.421 0.8034 -0.4578 1.2655 2592TIP3 OH264349 1.187 3.013 11.902 0.2250 -0.0375 -0.5112 2592TIP3 H164350 1.103 3.016 11.857 0.7610 0.6983 -1.5187 2592TIP3 H264351 1.177 3.074 11.975 -0.7237 -1.3982 0.5276 2593TIP3 OH264352 10.222 0.542 9.053 0.1608 0.3583 0.1872 2593TIP3 H164353 10.288 0.609 9.070 -0.6277 0.6353 2.4436 2593TIP3 H264354 10.202 0.505 9.139 -0.8946 -1.3837 -0.7519 2594TIP3 OH264355 9.413 3.755 9.544 0.3187 -0.0728 -0.3118 2594TIP3 H164356 9.362 3.790 9.471 -0.0789 -0.2221 -0.1072 2594TIP3 H264357 9.356 3.690 9.585 0.5905 -0.0852 0.0545 2595TIP3 OH264358 0.169 3.973 2.016 0.0295 -0.6564 0.3472 2595TIP3 H164359 0.216 3.910 1.961 1.3555 0.8151 -0.2812 2595TIP3 H264360 0.218 3.974 2.098 1.3779 1.0959 -0.4123 2596TIP3 OH264361 4.464 5.089 0.584 -0.8230 0.3950 0.3058 2596TIP3 H164362 4.416 5.118 0.507 1.2859 0.8057 -0.8938 2596TIP3 H264363 4.454 5.160 0.647 -1.5801 0.5612 0.0059 2597TIP3 OH264364 7.721 6.907 9.289 -0.1590 0.0443 0.2237 2597TIP3 H164365 7.671 6.827 9.301 -0.7275 0.3302 -0.1983 2597TIP3 H264366 7.812 6.881 9.304 -0.4083 -0.5144 0.8268 2598TIP3 OH264367 0.615 2.359 10.068 -0.1539 -0.0067 -0.0341 2598TIP3 H164368 0.601 2.451 10.089 1.7613 0.5298 -0.8447 2598TIP3 H264369 0.615 2.314 10.152 0.0318 0.9130 0.4627 2599TIP3 OH264370 7.162 0.049 11.371 -0.1928 0.3441 0.4455 2599TIP3 H164371 7.110 -0.001 11.433 0.5648 -0.4876 0.4170 2599TIP3 H264372 7.247 0.059 11.412 -0.4658 2.0526 0.6649 2600TIP3 OH264373 11.186 7.060 11.574 0.4272 -0.2988 -0.1616 2600TIP3 H164374 11.210 6.978 11.531 1.3053 -1.0215 1.6053 2600TIP3 H264375 11.201 7.043 11.667 -0.8465 1.3827 0.3956 2601TIP3 OH264376 5.683 2.792 8.973 -0.2058 -0.1805 -0.3951 2601TIP3 H164377 5.700 2.785 9.067 0.7273 0.2533 -0.5160 2601TIP3 H264378 5.599 2.837 8.967 0.3898 1.0806 0.2435 2602TIP3 OH264379 1.195 10.184 11.755 -0.0336 0.1875 -0.1005 2602TIP3 H164380 1.115 10.207 11.803 0.6748 1.2979 0.6078 2602TIP3 H264381 1.259 10.251 11.782 -0.0948 2.1583 -4.0891 2603TIP3 OH264382 7.595 4.131 9.176 0.0659 -0.8147 -0.2604 2603TIP3 H164383 7.630 4.050 9.138 0.7791 -1.2333 1.1931 2603TIP3 H264384 7.670 4.190 9.180 0.3369 -1.2181 1.5801 2604TIP3 OH264385 6.853 7.002 2.846 0.0135 -0.2776 0.0696 2604TIP3 H164386 6.919 7.071 2.843 -0.3229 0.1315 1.4705 2604TIP3 H264387 6.773 7.043 2.814 0.1470 -0.4507 -0.5094 2605TIP3 OH264388 1.982 4.348 2.114 -0.0670 -0.5332 0.1994 2605TIP3 H164389 1.944 4.430 2.147 -1.3747 -1.4189 1.0183 2605TIP3 H264390 2.051 4.375 2.054 -0.0428 1.1624 0.9486 2606TIP3 OH264391 5.679 3.814 10.429 -0.3308 0.5416 0.2412 2606TIP3 H164392 5.718 3.761 10.360 -0.7123 1.2701 -0.5597 2606TIP3 H264393 5.729 3.896 10.427 -1.3122 1.1465 -0.2052 2607TIP3 OH264394 6.796 4.414 8.963 0.8480 0.8060 0.3250 2607TIP3 H164395 6.836 4.499 8.943 1.5669 0.1251 -1.3192 2607TIP3 H264396 6.835 4.354 8.899 -0.1221 -0.6392 1.0470 2608TIP3 OH264397 1.296 3.944 0.342 0.4609 -0.1737 -0.7548 2608TIP3 H164398 1.322 3.854 0.360 -0.3821 -0.3861 -0.5437 2608TIP3 H264399 1.374 3.985 0.304 0.7329 -1.0937 -1.2068 2609TIP3 OH264400 3.061 5.215 10.013 0.1050 -0.4427 0.0651 2609TIP3 H164401 3.007 5.226 10.091 0.6850 1.0330 0.2791 2609TIP3 H264402 3.027 5.280 9.951 1.5293 0.4260 0.1606 2610TIP3 OH264403 2.361 2.354 9.473 0.2139 0.7954 -0.2036 2610TIP3 H164404 2.444 2.348 9.520 0.4212 -1.3198 -0.7632 2610TIP3 H264405 2.380 2.411 9.398 0.6123 1.9018 0.7047 2611TIP3 OH264406 1.215 8.156 9.533 -0.1657 0.4115 -0.2681 2611TIP3 H164407 1.194 8.198 9.617 -0.2310 0.2953 -0.2255 2611TIP3 H264408 1.269 8.219 9.487 3.5590 -1.1028 1.5823 2612TIP3 OH264409 6.040 4.106 12.475 -0.1233 -0.0576 -0.8425 2612TIP3 H164410 6.080 4.114 12.389 0.0072 1.1793 -0.6771 2612TIP3 H264411 6.105 4.144 12.535 -0.9558 0.7123 -0.4093 2613TIP3 OH264412 9.804 4.913 12.618 -0.0616 0.1412 0.2233 2613TIP3 H164413 9.874 4.972 12.587 -0.3805 1.0501 1.1733 2613TIP3 H264414 9.824 4.829 12.577 0.4250 0.8907 -1.1588 2614TIP3 OH264415 3.265 10.965 2.249 -0.2851 -0.1554 0.0772 2614TIP3 H164416 3.233 11.056 2.249 0.8489 0.2636 0.4330 2614TIP3 H264417 3.359 10.973 2.267 -0.2382 -1.4275 0.4872 2615TIP3 OH264418 7.742 2.094 10.813 -0.1470 0.0696 0.5817 2615TIP3 H164419 7.705 2.159 10.754 2.8265 1.5923 0.2256 2615TIP3 H264420 7.687 2.016 10.800 -0.2976 0.6349 -3.3792 2616TIP3 OH264421 3.538 10.050 10.693 0.2243 0.2465 -0.2848 2616TIP3 H164422 3.496 9.988 10.754 -1.1998 0.4016 -1.0710 2616TIP3 H264423 3.527 10.010 10.607 2.0587 0.1244 -0.4984 2617TIP3 OH264424 6.707 2.015 12.291 -0.0544 -0.3683 0.2086 2617TIP3 H164425 6.773 2.052 12.350 -0.2450 1.2562 -0.5496 2617TIP3 H264426 6.651 1.962 12.347 1.4276 -1.1628 0.9989 2618TIP3 OH264427 5.591 1.003 2.899 -0.6181 0.3154 0.1399 2618TIP3 H164428 5.562 0.938 2.963 0.3491 0.3914 0.6620 2618TIP3 H264429 5.560 1.087 2.934 0.6156 0.4529 0.9497 2619TIP3 OH264430 11.062 4.990 13.022 -0.0159 0.0785 0.2656 2619TIP3 H164431 11.045 4.907 12.977 -1.1903 0.1169 0.6047 2619TIP3 H264432 11.156 4.991 13.036 0.5499 0.3681 -2.7792 2620TIP3 OH264433 4.696 4.766 12.441 0.0617 0.5426 0.2780 2620TIP3 H164434 4.613 4.761 12.394 0.0684 -0.2507 0.3360 2620TIP3 H264435 4.752 4.701 12.399 0.6157 0.9780 0.3269 2621TIP3 OH264436 11.276 2.897 10.119 0.3083 -0.0686 -0.1287 2621TIP3 H164437 11.275 2.891 10.023 2.0612 -0.2025 -0.1782 2621TIP3 H264438 11.195 2.944 10.141 -0.1219 -0.0314 -1.6713 2622TIP3 OH264439 8.379 2.485 12.054 0.2634 -0.0745 0.4030 2622TIP3 H164440 8.425 2.440 11.983 0.3529 -0.4041 0.6695 2622TIP3 H264441 8.427 2.567 12.065 0.5626 -0.2513 0.4295 2623TIP3 OH264442 7.550 5.106 9.725 -0.2116 0.3405 -0.2917 2623TIP3 H164443 7.632 5.124 9.679 -1.0787 1.8134 -1.3519 2623TIP3 H264444 7.533 5.186 9.775 -2.2544 1.1790 -2.1254 2624TIP3 OH264445 0.163 0.563 10.447 -0.1359 0.2659 -0.1124 2624TIP3 H164446 0.152 0.501 10.374 -1.9813 0.6024 -0.1634 2624TIP3 H264447 0.202 0.511 10.517 -2.2331 -1.1699 0.0667 2625TIP3 OH264448 11.269 2.418 4.184 -0.2736 0.5072 -0.1818 2625TIP3 H164449 11.262 2.363 4.106 -0.3654 1.5015 -0.8905 2625TIP3 H264450 11.220 2.370 4.251 0.4083 -0.7141 -0.5103 2626TIP3 OH264451 7.217 6.072 1.606 0.0150 -0.1857 0.3494 2626TIP3 H164452 7.267 6.093 1.684 0.5751 1.4232 -0.3941 2626TIP3 H264453 7.137 6.123 1.614 -0.8057 -1.4900 0.7552 2627TIP3 OH264454 6.811 5.490 3.387 0.0830 -0.3596 0.1337 2627TIP3 H164455 6.721 5.518 3.373 0.3149 0.0461 -0.5605 2627TIP3 H264456 6.864 5.546 3.330 0.8618 -0.0460 1.1284 2628TIP3 OH264457 10.531 10.390 11.817 0.3607 -0.3554 0.6599 2628TIP3 H164458 10.513 10.460 11.754 -1.1454 -0.7636 0.5780 2628TIP3 H264459 10.532 10.310 11.763 0.3542 -0.5707 0.9759 2629TIP3 OH264460 8.917 7.261 10.424 0.0375 -0.6187 0.1642 2629TIP3 H164461 8.959 7.185 10.382 -1.6552 -0.4691 -1.9521 2629TIP3 H264462 8.862 7.223 10.492 0.7170 -1.1025 0.4605 2630TIP3 OH264463 6.090 3.689 8.567 -0.4089 -0.7866 0.2140 2630TIP3 H164464 6.088 3.716 8.475 -1.7457 -0.5248 0.2965 2630TIP3 H264465 6.016 3.629 8.575 -0.9633 0.0231 1.3573 2631TIP3 OH264466 7.100 9.486 0.105 -0.4603 0.1051 0.0427 2631TIP3 H164467 7.176 9.512 0.157 -0.1954 -0.2869 -0.1467 2631TIP3 H264468 7.123 9.506 0.015 0.1257 -1.6110 -0.2205 2632TIP3 OH264469 9.458 7.770 12.151 -0.3749 0.2514 0.2907 2632TIP3 H164470 9.380 7.723 12.180 -0.1566 -0.4483 -0.2321 2632TIP3 H264471 9.427 7.827 12.081 -0.4961 0.2918 0.3774 2633TIP3 OH264472 8.935 8.476 10.391 -0.0328 0.3845 -0.6194 2633TIP3 H164473 8.850 8.504 10.358 0.6466 1.2903 -1.6413 2633TIP3 H264474 8.953 8.535 10.464 -0.2565 0.2218 -0.4308 2634TIP3 OH264475 10.071 3.153 12.132 0.1519 0.5420 -0.1983 2634TIP3 H164476 10.132 3.093 12.174 -1.2318 -0.4335 0.5216 2634TIP3 H264477 10.126 3.222 12.095 1.5336 3.0014 5.3677 2635TIP3 OH264478 2.727 2.627 12.292 -0.1693 0.6496 0.0469 2635TIP3 H164479 2.797 2.581 12.338 0.8778 1.1894 -0.9646 2635TIP3 H264480 2.689 2.685 12.358 0.1353 0.1406 0.6802 2636TIP3 OH264481 11.587 10.670 9.395 -0.2889 0.0310 0.0190 2636TIP3 H164482 11.542 10.732 9.452 -0.3949 0.3732 -0.4396 2636TIP3 H264483 11.677 10.668 9.428 -0.9394 -1.8083 1.9337 2637TIP3 OH264484 5.628 2.606 2.315 0.1253 -0.1818 -0.2756 2637TIP3 H164485 5.574 2.685 2.322 -1.5308 -1.1139 -1.7130 2637TIP3 H264486 5.718 2.637 2.324 -0.5446 1.6830 0.4248 2638TIP3 OH264487 7.712 2.533 12.080 -0.1622 0.2202 0.2483 2638TIP3 H164488 7.673 2.446 12.074 2.2165 -0.9494 0.5937 2638TIP3 H264489 7.741 2.552 11.991 -0.7780 0.7308 0.1517 2639TIP3 OH264490 4.822 1.507 11.153 -0.0491 0.2254 -0.1493 2639TIP3 H164491 4.869 1.517 11.236 0.8376 1.7447 -0.8048 2639TIP3 H264492 4.795 1.595 11.129 -1.6243 -0.3803 -0.7555 2640TIP3 OH264493 0.423 5.920 9.347 0.0528 0.2413 -0.1942 2640TIP3 H164494 0.407 5.915 9.253 -0.8842 1.4923 -0.1280 2640TIP3 H264495 0.346 5.963 9.382 0.6990 0.4248 1.0658 2641TIP3 OH264496 4.103 8.009 9.270 0.0634 0.6099 -0.2331 2641TIP3 H164497 4.157 7.941 9.311 -1.6910 -1.4885 -1.2254 2641TIP3 H264498 4.039 8.031 9.337 -1.4680 -1.2581 -1.0047 2642TIP3 OH264499 4.891 2.383 9.913 0.0339 0.1039 0.5393 2642TIP3 H164500 4.799 2.384 9.939 -0.0336 -0.3477 0.3328 2642TIP3 H264501 4.894 2.321 9.840 0.5265 -0.0037 0.6490 2643TIP3 OH264502 3.115 1.050 11.976 0.6163 -0.0128 0.8592 2643TIP3 H164503 3.118 0.959 12.003 2.0102 0.1692 1.4068 2643TIP3 H264504 3.022 1.073 11.978 0.4625 -0.6214 3.4454 2644TIP3 OH264505 4.310 4.417 13.178 0.2857 -0.2889 0.4677 2644TIP3 H164506 4.358 4.345 13.137 -0.2232 -0.0081 -0.6663 2644TIP3 H264507 4.219 4.388 13.179 0.3890 -0.6614 2.2636 2645TIP3 OH264508 5.806 10.241 10.080 -0.1289 0.3425 -0.0001 2645TIP3 H164509 5.761 10.166 10.042 -1.7430 1.3935 -0.2305 2645TIP3 H264510 5.835 10.210 10.166 -0.5025 -0.6335 -0.2150 2646TIP3 OH264511 7.370 0.316 10.796 -0.1286 0.2980 0.1488 2646TIP3 H164512 7.427 0.323 10.719 -1.0497 -0.2974 -0.6153 2646TIP3 H264513 7.319 0.237 10.780 -0.7737 0.5188 1.0851 2647TIP3 OH264514 11.324 10.984 13.090 0.0377 0.8593 -0.1416 2647TIP3 H164515 11.380 11.010 13.016 1.2882 -2.9415 -0.7541 2647TIP3 H264516 11.375 11.005 13.168 1.0109 0.2788 -0.6015 2648TIP3 OH264517 4.506 5.750 10.511 -0.3548 0.2674 -0.9264 2648TIP3 H164518 4.478 5.783 10.597 1.1493 -1.8590 0.4715 2648TIP3 H264519 4.427 5.754 10.457 -1.5173 1.0296 0.7594 2649TIP3 OH264520 6.122 6.585 10.716 -0.1612 -0.1989 -0.0660 2649TIP3 H164521 6.172 6.522 10.768 0.2038 -1.3834 -1.7706 2649TIP3 H264522 6.116 6.663 10.772 1.0049 -1.0754 1.3521 2650TIP3 OH264523 10.070 7.048 11.800 -0.6763 -0.3818 0.1154 2650TIP3 H164524 10.061 6.994 11.722 0.9244 -0.6527 0.0911 2650TIP3 H264525 10.054 6.988 11.873 -1.6562 -0.2410 0.0354 2651TIP3 OH264526 7.795 5.206 10.613 -0.1503 0.2577 -0.0861 2651TIP3 H164527 7.842 5.225 10.531 -2.3307 0.8972 -1.2672 2651TIP3 H264528 7.716 5.160 10.584 -1.0538 0.6453 1.6742 2652TIP3 OH264529 10.172 5.105 0.187 0.3227 0.1754 0.0034 2652TIP3 H164530 10.177 5.013 0.213 -0.2239 0.3948 0.9396 2652TIP3 H264531 10.215 5.109 0.101 0.6898 -0.8768 0.1329 2653TIP3 OH264532 4.906 0.449 11.094 -0.2333 0.1828 0.3342 2653TIP3 H164533 4.946 0.528 11.056 -0.9835 1.3344 1.8275 2653TIP3 H264534 4.915 0.462 11.189 -1.3152 -1.0416 0.6186 2654TIP3 OH264535 2.926 6.822 10.071 -0.1805 -0.3988 -0.1705 2654TIP3 H164536 2.880 6.906 10.061 0.1391 -0.3153 -0.9666 2654TIP3 H264537 2.906 6.774 9.991 3.1941 0.6661 -1.8578 2655TIP3 OH264538 9.835 2.781 1.011 -0.6819 -0.5872 0.4190 2655TIP3 H164539 9.768 2.801 0.946 0.2646 1.7056 0.0271 2655TIP3 H264540 9.903 2.735 0.962 -1.8391 -2.8599 0.8050 2656TIP3 OH264541 5.377 1.015 2.690 -0.3453 0.3949 0.1704 2656TIP3 H164542 5.329 0.943 2.729 0.4238 -2.0284 -2.9955 2656TIP3 H264543 5.464 1.011 2.731 -0.8107 0.6362 1.2066 2657TIP3 OH264544 1.669 8.445 1.998 0.2581 -0.2995 0.7060 2657TIP3 H164545 1.659 8.417 1.907 -0.6807 0.4892 0.5473 2657TIP3 H264546 1.664 8.364 2.049 -0.5204 -0.6208 0.1329 2658TIP3 OH264547 1.840 8.298 1.254 0.1219 0.1840 0.0086 2658TIP3 H164548 1.752 8.266 1.234 0.0649 0.3306 0.0278 2658TIP3 H264549 1.872 8.238 1.322 -0.5193 1.0142 1.0708 2659TIP3 OH264550 4.908 2.828 11.402 0.0648 0.0143 0.2039 2659TIP3 H164551 4.972 2.899 11.403 -1.0052 0.9878 0.5481 2659TIP3 H264552 4.880 2.823 11.311 -0.0651 0.2098 0.2339 2660TIP3 OH264553 2.182 9.277 9.664 -0.2888 0.0493 -0.5321 2660TIP3 H164554 2.149 9.187 9.673 -0.4427 0.1478 -0.0862 2660TIP3 H264555 2.116 9.321 9.611 0.6679 -0.5606 -2.2945 2661TIP3 OH264556 2.332 4.381 12.477 0.1089 0.1310 0.0092 2661TIP3 H164557 2.423 4.410 12.474 0.4417 -0.7280 1.0761 2661TIP3 H264558 2.294 4.412 12.395 0.9434 1.8341 0.2318 2662TIP3 OH264559 5.705 3.104 9.931 -0.4000 -0.1365 -0.1802 2662TIP3 H164560 5.747 3.132 10.012 -1.0694 0.4922 -0.0472 2662TIP3 H264561 5.672 3.016 9.951 0.9095 -0.6973 -0.3214 2663TIP3 OH264562 10.960 8.466 9.721 -0.2894 -0.1501 -0.5220 2663TIP3 H164563 11.036 8.407 9.715 0.9551 1.3419 -0.0487 2663TIP3 H264564 10.972 8.527 9.648 1.1811 2.5226 1.7800 2664TIP3 OH264565 8.244 1.766 12.486 0.6443 0.8804 -0.8706 2664TIP3 H164566 8.166 1.818 12.505 0.1852 0.3206 -1.1657 2664TIP3 H264567 8.211 1.690 12.439 1.2652 0.1994 -0.2453 2665TIP3 OH264568 9.635 3.336 0.971 0.0193 0.0258 -0.8201 2665TIP3 H164569 9.629 3.275 0.897 0.3215 0.1030 -0.9101 2665TIP3 H264570 9.698 3.402 0.942 1.0309 -0.5748 -0.0618 2666TIP3 OH264571 11.378 0.235 12.226 0.1506 0.5902 0.6254 2666TIP3 H164572 11.370 0.243 12.131 0.3409 1.6455 0.6793 2666TIP3 H264573 11.312 0.295 12.261 0.6525 0.8562 1.1394 2667TIP3 OH264574 5.697 3.676 9.294 -0.8700 0.6964 -0.2134 2667TIP3 H164575 5.677 3.765 9.264 -1.0288 -0.1740 -2.8793 2667TIP3 H264576 5.791 3.667 9.281 -0.6358 0.8362 1.2153 2668TIP3 OH264577 4.213 2.618 13.230 0.4164 0.5893 -0.3695 2668TIP3 H164578 4.255 2.592 13.312 -1.1488 1.1164 0.6537 2668TIP3 H264579 4.209 2.537 13.178 -0.2932 -0.2105 0.8831 2669TIP3 OH264580 1.474 3.890 2.378 0.0557 -0.6225 0.6249 2669TIP3 H164581 1.512 3.921 2.460 1.9467 0.2091 -0.5079 2669TIP3 H264582 1.537 3.916 2.310 -1.8343 -0.5417 -1.2092 2670TIP3 OH264583 9.383 2.485 13.288 0.5109 -0.6987 0.0212 2670TIP3 H164584 9.428 2.548 13.233 -0.5556 2.6438 2.6245 2670TIP3 H264585 9.294 2.482 13.253 0.2246 0.2965 0.6223 2671TIP3 OH264586 11.022 3.404 10.207 0.2239 0.1562 -0.3302 2671TIP3 H164587 10.957 3.440 10.145 1.1827 1.8278 -0.4442 2671TIP3 H264588 11.096 3.379 10.151 0.2113 -0.4723 -0.0696 2672TIP3 OH264589 7.283 5.199 9.223 0.1392 0.0197 0.0482 2672TIP3 H164590 7.336 5.135 9.271 -1.4241 -0.5847 1.0503 2672TIP3 H264591 7.272 5.160 9.136 0.9643 -0.0392 -0.0390 2673TIP3 OH264592 3.833 5.531 13.403 -0.1587 0.3109 0.1083 2673TIP3 H164593 3.913 5.574 13.433 -1.1913 1.8979 0.7361 2673TIP3 H264594 3.777 5.603 13.372 -0.7450 -0.8928 -1.8516 2674TIP3 OH264595 6.502 1.256 10.772 0.0728 0.1041 -0.1696 2674TIP3 H164596 6.497 1.161 10.782 0.8088 0.1487 0.6774 2674TIP3 H264597 6.456 1.273 10.690 -1.2280 -0.8465 0.3178 2675TIP3 OH264598 9.351 4.930 2.656 0.3270 0.7006 0.2668 2675TIP3 H164599 9.338 5.012 2.703 -1.1526 0.6013 0.0799 2675TIP3 H264600 9.283 4.872 2.689 -0.9280 0.7002 -2.1033 2676TIP3 OH264601 7.267 3.772 10.515 -0.4612 -0.2655 0.1329 2676TIP3 H164602 7.340 3.738 10.463 -0.7972 0.1192 -0.5951 2676TIP3 H264603 7.248 3.858 10.478 -2.5300 -1.1379 -0.9648 2677TIP3 OH264604 0.778 10.970 8.921 0.2279 0.0106 0.0910 2677TIP3 H164605 0.745 11.039 8.863 -2.3121 -3.1818 -2.6458 2677TIP3 H264606 0.824 10.909 8.863 1.7736 -1.0784 2.2815 2678TIP3 OH264607 1.884 7.994 12.823 0.0004 -0.1653 -0.8431 2678TIP3 H164608 1.813 7.944 12.864 -0.3463 -0.0827 -1.3286 2678TIP3 H264609 1.947 7.928 12.794 -0.4613 -0.3285 -1.4934 2679TIP3 OH264610 8.324 0.349 11.377 -0.6696 -0.1261 0.4254 2679TIP3 H164611 8.373 0.267 11.389 -1.4206 -0.5004 1.0245 2679TIP3 H264612 8.235 0.328 11.405 -1.4016 0.3016 -1.3898 2680TIP3 OH264613 5.698 3.271 10.933 0.1972 0.0015 0.5367 2680TIP3 H164614 5.704 3.254 11.027 0.5338 -1.3718 0.2885 2680TIP3 H264615 5.710 3.365 10.925 -0.3801 0.2211 1.9094 2681TIP3 OH264616 4.220 0.223 12.655 -0.2449 0.8553 -0.4251 2681TIP3 H164617 4.261 0.173 12.725 -2.1914 -0.4916 -0.1487 2681TIP3 H264618 4.216 0.312 12.688 0.1337 0.5122 0.5847 2682TIP3 OH264619 4.586 2.057 10.250 -0.1183 -0.1390 0.4352 2682TIP3 H164620 4.670 2.096 10.227 -0.5025 0.3759 -0.1218 2682TIP3 H264621 4.566 1.997 10.178 -0.3171 -0.1098 0.4631 2683TIP3 OH264622 8.256 0.535 0.049 -0.0799 0.4247 0.3168 2683TIP3 H164623 8.251 0.590 0.127 -0.9916 0.9878 -0.1213 2683TIP3 H264624 8.328 0.474 0.067 -1.2524 -0.5013 2.2767 2684TIP3 OH264625 5.842 6.048 9.885 -0.3132 0.2125 -0.1657 2684TIP3 H164626 5.854 5.953 9.890 -0.5690 0.2317 1.6258 2684TIP3 H264627 5.793 6.070 9.964 0.2064 1.9138 -0.2748 2685TIP3 OH264628 2.474 3.917 12.446 0.7113 -0.2009 -0.8349 2685TIP3 H164629 2.434 3.833 12.471 2.3862 -1.2005 -1.3565 2685TIP3 H264630 2.415 3.954 12.380 0.7242 -1.7189 -1.7343 2686TIP3 OH264631 7.474 1.891 9.300 0.3621 0.1569 0.3192 2686TIP3 H164632 7.406 1.837 9.341 1.2700 -1.4248 -0.2003 2686TIP3 H264633 7.432 1.928 9.223 -1.6878 3.9383 2.8944 2687TIP3 OH264634 6.610 3.486 9.434 0.0534 -0.0366 0.2595 2687TIP3 H164635 6.689 3.444 9.402 0.3017 0.3776 0.3138 2687TIP3 H264636 6.635 3.578 9.445 -0.8827 0.4549 -1.3129 2688TIP3 OH264637 3.583 0.639 9.145 -0.3892 -0.8182 0.5217 2688TIP3 H164638 3.651 0.582 9.181 -1.0572 -1.8518 0.2144 2688TIP3 H264639 3.565 0.603 9.058 -0.7934 -0.0972 0.2934 2689TIP3 OH264640 6.857 11.101 8.584 -0.2385 -0.0279 0.0215 2689TIP3 H164641 6.798 11.048 8.637 -2.1536 2.1995 0.2746 2689TIP3 H264642 6.840 11.074 8.494 -0.7750 -0.2363 0.1830 2690TIP3 OH264643 8.867 5.703 9.315 -0.0406 -0.0898 -0.4241 2690TIP3 H164644 8.943 5.723 9.370 -0.3241 -0.2593 0.0272 2690TIP3 H264645 8.792 5.711 9.373 -0.4257 0.6436 -1.0163 2691TIP3 OH264646 0.044 4.247 2.835 -0.5775 0.3561 -0.1226 2691TIP3 H164647 0.017 4.208 2.752 -0.2578 -0.3754 0.1086 2691TIP3 H264648 -0.038 4.271 2.879 -0.7361 1.6411 -1.0504 2692TIP3 OH264649 3.958 1.590 2.609 -0.7353 0.7122 -0.2048 2692TIP3 H164650 3.909 1.508 2.615 0.0923 0.2770 1.0860 2692TIP3 H264651 3.999 1.588 2.523 -1.0114 -0.0680 -0.3193 2693TIP3 OH264652 8.672 2.280 8.706 0.2529 0.8967 0.5466 2693TIP3 H164653 8.609 2.346 8.735 -2.4660 0.0739 -2.7417 2693TIP3 H264654 8.635 2.246 8.624 2.3544 -3.4726 1.0809 2694TIP3 OH264655 7.658 3.487 11.312 -0.0899 0.5354 -0.6607 2694TIP3 H164656 7.672 3.434 11.391 0.4314 0.3950 -0.8460 2694TIP3 H264657 7.667 3.424 11.240 -2.2599 0.2894 -0.7921 2695TIP3 OH264658 5.430 3.991 8.681 -0.3720 0.0861 0.0718 2695TIP3 H164659 5.452 4.069 8.732 -3.2971 0.6163 0.7366 2695TIP3 H264660 5.345 4.012 8.641 -1.2746 -2.7327 0.2639 2696TIP3 OH264661 5.060 1.161 11.657 0.1450 0.6205 -0.4985 2696TIP3 H164662 5.029 1.159 11.566 1.1537 0.3955 -0.8404 2696TIP3 H264663 5.008 1.230 11.697 0.2255 1.2540 -1.4458 2697TIP3 OH264664 3.620 1.716 12.872 -0.1263 -0.6744 0.1873 2697TIP3 H164665 3.540 1.702 12.822 -0.2890 0.5915 0.0464 2697TIP3 H264666 3.592 1.765 12.949 0.4510 -0.5911 0.3488 2698TIP3 OH264667 7.118 4.992 9.487 -0.5964 0.0466 -0.0014 2698TIP3 H164668 7.207 5.004 9.452 -1.5709 0.5646 -2.5291 2698TIP3 H264669 7.078 5.078 9.480 -2.5442 -0.9328 -2.9416 2699TIP3 OH264670 1.415 9.652 10.869 -0.0714 0.3695 0.0240 2699TIP3 H164671 1.473 9.637 10.945 0.6485 -0.5702 -0.6875 2699TIP3 H264672 1.362 9.727 10.895 2.0295 1.8200 0.4011 2700TIP3 OH264673 5.814 0.254 9.784 -0.2891 0.1538 0.0144 2700TIP3 H164674 5.723 0.284 9.796 -0.3024 -0.1561 0.6958 2700TIP3 H264675 5.834 0.279 9.694 -0.6550 1.2918 0.2193 2701TIP3 OH264676 3.249 0.815 12.723 -0.0487 -0.6482 -0.6652 2701TIP3 H164677 3.233 0.877 12.795 0.1449 -0.2325 -0.9727 2701TIP3 H264678 3.297 0.867 12.658 0.9241 -1.3710 -0.5456 2702TIP3 OH264679 3.210 1.445 12.601 -0.7447 -0.0117 0.8032 2702TIP3 H164680 3.248 1.513 12.546 0.4733 -0.3947 1.1361 2702TIP3 H264681 3.226 1.364 12.553 -0.3734 -0.2660 1.3501 2703TIP3 OH264682 2.268 6.475 9.945 0.2431 0.4591 -0.3061 2703TIP3 H164683 2.356 6.465 9.908 0.3490 0.4230 -0.0461 2703TIP3 H264684 2.268 6.564 9.982 0.1548 0.4751 -0.3456 2704TIP3 OH264685 9.828 1.564 9.083 0.0404 0.3110 -0.1739 2704TIP3 H164686 9.904 1.510 9.102 -1.4600 -2.3927 -1.3108 2704TIP3 H264687 9.852 1.614 9.005 1.3813 1.2514 0.7909 2705TIP3 OH264688 4.524 2.341 12.359 0.2785 -0.1910 -0.0392 2705TIP3 H164689 4.545 2.400 12.286 0.3803 -0.6917 -0.4185 2705TIP3 H264690 4.590 2.361 12.426 -0.6949 1.3113 0.5232 2706TIP3 OH264691 0.727 8.151 12.431 -0.4243 -0.2470 0.0825 2706TIP3 H164692 0.710 8.193 12.515 -1.5971 -1.2594 0.3747 2706TIP3 H264693 0.755 8.223 12.374 -1.3851 0.7545 0.8358 2707TIP3 OH264694 0.181 0.951 9.236 0.7710 -0.5004 -0.2472 2707TIP3 H164695 0.246 1.013 9.203 -1.0421 0.9621 -1.3099 2707TIP3 H264696 0.209 0.866 9.204 1.7452 0.2111 -1.3346 2708TIP3 OH264697 9.482 2.988 10.711 0.3899 -0.0841 -0.6736 2708TIP3 H164698 9.482 2.989 10.615 1.0053 0.0751 -0.6738 2708TIP3 H264699 9.441 2.905 10.734 0.5330 -0.2711 -1.0809 2709TIP3 OH264700 8.789 6.717 9.452 0.3471 -0.2801 0.0150 2709TIP3 H164701 8.750 6.631 9.468 0.5575 -0.0852 1.7487 2709TIP3 H264702 8.769 6.767 9.532 1.9219 0.6466 -0.1471 2710TIP3 OH264703 4.925 4.002 9.803 0.0576 -0.0397 -0.3720 2710TIP3 H164704 4.880 3.921 9.777 -1.8021 1.3033 -1.6030 2710TIP3 H264705 4.867 4.043 9.866 1.3039 0.0621 0.7520 2711TIP3 OH264706 4.627 7.354 3.072 -0.3536 0.0677 0.2829 2711TIP3 H164707 4.546 7.304 3.060 -0.6269 0.3540 0.8916 2711TIP3 H264708 4.697 7.291 3.056 -0.6828 -0.7625 1.9048 2712TIP3 OH264709 7.960 1.602 1.422 0.1972 0.1569 0.6715 2712TIP3 H164710 8.035 1.542 1.424 1.0192 0.9690 -1.7284 2712TIP3 H264711 7.992 1.681 1.465 0.7127 0.4562 -0.2325 2713TIP3 OH264712 4.213 8.455 12.165 -0.0566 0.0614 0.5240 2713TIP3 H164713 4.137 8.500 12.128 -0.1762 -0.6165 -0.0558 2713TIP3 H264714 4.269 8.526 12.197 0.4633 0.7375 -1.7132 2714TIP3 OH264715 3.870 5.009 3.696 -0.1860 -0.4533 -0.8457 2714TIP3 H164716 3.947 5.065 3.703 0.7639 -1.7261 -0.7920 2714TIP3 H264717 3.797 5.066 3.719 0.9651 0.1798 1.5723 2715TIP3 OH264718 9.345 8.242 9.428 0.1298 -0.3407 0.2639 2715TIP3 H164719 9.424 8.270 9.474 0.4764 -0.4931 -0.2322 2715TIP3 H264720 9.357 8.148 9.415 -0.6563 -0.5966 1.1896 2716TIP3 OH264721 2.013 4.164 3.170 -0.2272 1.2013 0.5941 2716TIP3 H164722 1.931 4.189 3.128 0.7395 -1.3543 -3.3992 2716TIP3 H264723 1.997 4.075 3.202 1.1795 0.0837 -1.5133 2717TIP3 OH264724 8.592 1.944 12.358 -0.0729 -0.4852 0.0203 2717TIP3 H164725 8.680 1.951 12.394 -0.6389 -0.5252 1.4937 2717TIP3 H264726 8.565 1.854 12.380 -0.0637 -0.8667 -1.4472 2718TIP3 OH264727 6.457 10.785 11.892 0.0760 -0.0545 0.1773 2718TIP3 H164728 6.538 10.735 11.902 0.2957 0.2951 0.1611 2718TIP3 H264729 6.473 10.843 11.817 0.3720 1.0873 1.0893 2719TIP3 OH264730 5.027 1.630 1.568 0.1627 0.0279 -0.3927 2719TIP3 H164731 5.035 1.702 1.631 2.3180 -0.1339 -0.4170 2719TIP3 H264732 4.992 1.671 1.489 -1.4784 0.4444 0.4929 2720TIP3 OH264733 9.663 5.597 10.835 0.2018 0.0219 -0.3188 2720TIP3 H164734 9.680 5.680 10.791 1.6563 -0.8417 -1.4830 2720TIP3 H264735 9.682 5.614 10.928 -0.9027 1.3257 -0.2996 2721TIP3 OH264736 7.323 2.821 11.667 0.7199 0.5683 -0.3901 2721TIP3 H164737 7.278 2.879 11.728 -1.3024 0.3263 -1.5742 2721TIP3 H264738 7.364 2.880 11.603 1.1739 0.7583 0.0711 2722TIP3 OH264739 7.948 1.286 13.405 -0.7043 0.5950 0.4863 2722TIP3 H164740 8.007 1.231 13.352 -1.3803 1.1256 -0.8779 2722TIP3 H264741 7.882 1.316 13.343 -2.6817 -0.3096 2.0425 2723TIP3 OH264742 10.892 6.140 12.407 0.2883 -0.1038 1.1509 2723TIP3 H164743 10.914 6.057 12.448 0.2299 0.1989 1.8077 2723TIP3 H264744 10.796 6.143 12.410 0.1757 -0.8199 -0.5064 2724TIP3 OH264745 10.610 8.518 12.532 0.1246 -0.1166 0.1273 2724TIP3 H164746 10.675 8.454 12.505 -0.8933 -0.8930 -0.5786 2724TIP3 H264747 10.587 8.565 12.452 -1.7674 -1.3678 -0.1353 2725TIP3 OH264748 7.989 10.216 0.652 0.6150 0.0322 -0.4212 2725TIP3 H164749 8.053 10.144 0.652 0.3101 -0.2428 -0.9845 2725TIP3 H264750 8.004 10.261 0.735 0.2532 -1.1801 0.3340 2726TIP3 OH264751 5.528 11.276 13.165 0.1311 0.2299 -1.2030 2726TIP3 H164752 5.517 11.188 13.201 -0.6481 -0.0272 -2.0335 2726TIP3 H264753 5.612 11.307 13.201 -0.2623 -0.2918 0.2071 2727TIP3 OH264754 7.735 4.688 8.288 -0.6067 -0.0563 -0.0657 2727TIP3 H164755 7.705 4.776 8.266 0.4147 0.6152 1.0868 2727TIP3 H264756 7.827 4.686 8.260 -1.2874 -1.7043 -2.5549 2728TIP3 OH264757 10.824 1.287 11.458 -0.4948 0.3165 0.2097 2728TIP3 H164758 10.886 1.359 11.465 0.1243 -0.1811 -0.0090 2728TIP3 H264759 10.771 1.308 11.381 0.9279 -0.3663 -1.0266 2729TIP3 OH264760 10.699 3.756 11.373 0.5724 -0.0762 0.1397 2729TIP3 H164761 10.677 3.842 11.338 0.4978 -0.3562 -0.5180 2729TIP3 H264762 10.618 3.723 11.410 0.7081 0.3230 0.7928 2730TIP3 OH264763 2.039 4.230 10.537 -0.4699 0.4609 -0.0238 2730TIP3 H164764 2.040 4.223 10.633 3.2072 0.9083 0.1038 2730TIP3 H264765 2.033 4.324 10.520 -0.8123 0.4009 -0.2514 2731TIP3 OH264766 7.209 3.876 12.234 -0.2292 0.0644 -0.0032 2731TIP3 H164767 7.278 3.814 12.211 -0.1135 -0.4206 1.5162 2731TIP3 H264768 7.132 3.821 12.249 -1.4932 0.7269 -3.3370 2732TIP3 OH264769 4.029 8.206 12.309 0.0681 -0.7287 0.1374 2732TIP3 H164770 4.052 8.297 12.290 1.6361 -1.0050 0.5713 2732TIP3 H264771 4.008 8.168 12.223 -0.6867 0.0435 -0.0323 2733TIP3 OH264772 4.719 1.007 0.173 -0.5816 0.5435 0.5544 2733TIP3 H164773 4.734 1.096 0.204 2.0085 0.2776 0.2821 2733TIP3 H264774 4.771 0.952 0.231 -0.7070 -0.6160 -0.3805 2734TIP3 OH264775 3.342 5.734 10.418 0.9461 -0.2934 -0.4491 2734TIP3 H164776 3.375 5.656 10.461 1.5876 -0.7798 -1.7561 2734TIP3 H264777 3.419 5.790 10.406 1.1543 -0.9327 -2.4744 2735TIP3 OH264778 1.711 7.312 13.346 0.5276 0.0819 -0.2411 2735TIP3 H164779 1.676 7.400 13.330 -1.5211 -0.5718 0.2849 2735TIP3 H264780 1.806 7.324 13.348 0.2936 2.3939 0.4447 2736TIP3 OH264781 8.816 1.974 11.683 -0.0775 0.0253 0.1027 2736TIP3 H164782 8.731 1.987 11.641 0.5828 0.4488 -1.1502 2736TIP3 H264783 8.807 1.890 11.729 -0.9629 -0.2375 -0.5263 2737TIP3 OH264784 6.379 10.902 0.720 -0.1724 -0.1088 0.4350 2737TIP3 H164785 6.350 10.980 0.768 0.4504 1.4583 -1.6315 2737TIP3 H264786 6.299 10.850 0.709 -0.8653 0.8856 0.6718 2738TIP3 OH264787 2.440 0.471 2.307 -0.1924 -1.2549 -0.0588 2738TIP3 H164788 2.461 0.377 2.300 0.5894 -1.0359 -0.8906 2738TIP3 H264789 2.377 0.486 2.236 1.1990 -0.7639 -1.2334 2739TIP3 OH264790 8.167 6.533 0.052 -1.1877 0.0269 -0.7383 2739TIP3 H164791 8.101 6.546 0.119 2.1607 0.6472 2.7473 2739TIP3 H264792 8.211 6.618 0.044 0.6328 -0.9120 -1.2415 2740TIP3 OH264793 1.709 2.098 10.119 0.2633 -0.3376 0.9039 2740TIP3 H164794 1.803 2.104 10.134 0.3946 1.5488 -0.3816 2740TIP3 H264795 1.686 2.180 10.077 -1.1987 -2.3636 -2.7288 2741TIP3 OH264796 5.849 8.136 11.401 -0.3836 -0.3320 -0.3673 2741TIP3 H164797 5.812 8.214 11.359 -0.2348 -0.6021 -1.0146 2741TIP3 H264798 5.779 8.105 11.459 -0.4173 0.3180 -0.0547 2742TIP3 OH264799 2.810 10.147 10.727 -0.4617 -0.1147 0.2282 2742TIP3 H164800 2.803 10.054 10.705 0.2975 -0.2234 0.3989 2742TIP3 H264801 2.720 10.178 10.731 -0.6889 -0.5187 -1.2061 2743TIP3 OH264802 1.451 0.316 10.165 0.2583 -0.1145 -0.3730 2743TIP3 H164803 1.382 0.374 10.131 -0.1944 0.0036 0.6887 2743TIP3 H264804 1.467 0.349 10.254 -0.5455 -2.0697 0.5483 2744TIP3 OH264805 9.436 1.909 11.411 -0.6758 -0.0127 0.1493 2744TIP3 H164806 9.490 1.978 11.372 -0.2212 -0.7570 -0.5766 2744TIP3 H264807 9.483 1.884 11.490 -1.3680 1.1893 0.9857 2745TIP3 OH264808 9.603 4.943 9.525 -0.1930 -0.4094 0.4075 2745TIP3 H164809 9.645 5.025 9.551 0.1459 0.1416 -1.6713 2745TIP3 H264810 9.667 4.901 9.467 -1.6770 -0.4882 -1.2515 2746TIP3 OH264811 9.029 10.016 3.738 0.1438 0.2112 0.5418 2746TIP3 H164812 8.946 9.995 3.695 -0.0004 2.0030 -0.1126 2746TIP3 H264813 9.096 9.979 3.681 -0.1559 -0.2812 0.5044 2747TIP3 OH264814 0.772 8.689 12.610 -0.0095 0.4331 -0.9118 2747TIP3 H164815 0.821 8.692 12.693 -0.1980 -1.1383 -0.7101 2747TIP3 H264816 0.717 8.611 12.618 -2.3249 1.9292 -1.2953 2748TIP3 OH264817 8.633 10.717 10.878 0.0073 0.3875 -0.0268 2748TIP3 H164818 8.580 10.756 10.808 0.0139 1.4195 0.5207 2748TIP3 H264819 8.581 10.730 10.957 0.1656 -0.4480 0.2247 2749TIP3 OH264820 6.197 2.480 4.102 0.2386 0.2884 0.1671 2749TIP3 H164821 6.171 2.435 4.182 0.2115 1.4698 0.8560 2749TIP3 H264822 6.238 2.561 4.133 -2.5464 2.3162 -1.0092 2750TIP3 OH264823 2.509 4.048 13.141 -0.0974 -0.3497 0.2468 2750TIP3 H164824 2.429 4.039 13.192 -0.2838 0.2999 0.0796 2750TIP3 H264825 2.580 4.030 13.203 -0.3568 -0.5223 0.4936 2751TIP3 OH264826 9.960 1.827 9.978 0.3169 -0.6603 0.0345 2751TIP3 H164827 9.881 1.881 9.973 0.5300 -0.4144 -0.9134 2751TIP3 H264828 9.977 1.800 9.888 1.6948 -0.1607 0.1201 2752TIP3 OH264829 3.289 2.495 11.336 -0.7516 0.1911 -0.1561 2752TIP3 H164830 3.204 2.462 11.366 -1.0829 -0.2737 -1.5708 2752TIP3 H264831 3.271 2.584 11.306 0.1625 1.9265 3.7770 2753TIP3 OH264832 10.327 7.863 11.741 -0.4872 0.0556 -0.6820 2753TIP3 H164833 10.394 7.801 11.712 0.0873 0.6951 -0.7547 2753TIP3 H264834 10.326 7.930 11.673 1.9453 2.3973 1.3589 2754TIP3 OH264835 2.042 11.134 12.538 0.6894 -0.2840 -0.3042 2754TIP3 H164836 1.968 11.187 12.566 -1.4328 -3.5649 0.8611 2754TIP3 H264837 2.036 11.134 12.442 -0.8990 -0.5842 -0.2225 2755TIP3 OH264838 5.917 5.626 3.742 -0.1219 -0.4652 -0.0629 2755TIP3 H164839 5.968 5.556 3.783 0.1452 0.5848 1.4723 2755TIP3 H264840 5.923 5.699 3.803 -1.6089 0.4343 -0.9378 2756TIP3 OH264841 3.374 9.561 10.926 -0.2220 -0.0333 -0.3426 2756TIP3 H164842 3.439 9.512 10.876 -1.9256 -0.4091 -2.3344 2756TIP3 H264843 3.306 9.583 10.862 -1.2244 1.8706 1.2637 2757TIP3 OH264844 10.527 8.281 13.062 -0.1100 0.2534 -0.0386 2757TIP3 H164845 10.526 8.247 12.972 -1.5749 0.4692 -0.1305 2757TIP3 H264846 10.471 8.359 13.059 -0.2967 0.1846 1.0885 2758TIP3 OH264847 2.276 1.592 12.094 -0.1152 0.4235 -0.3829 2758TIP3 H164848 2.184 1.566 12.094 -0.1036 0.3036 -1.8523 2758TIP3 H264849 2.274 1.687 12.086 -0.1236 0.3534 -1.3440 2759TIP3 OH264850 2.944 10.937 12.560 -0.3847 0.2683 -0.0756 2759TIP3 H164851 2.921 11.020 12.599 0.2482 -0.1294 1.1929 2759TIP3 H264852 3.039 10.941 12.550 -0.5476 0.4549 -1.8337 2760TIP3 OH264853 11.501 5.837 10.651 1.0572 0.1692 0.4126 2760TIP3 H164854 11.518 5.750 10.686 3.8046 0.3050 -0.3217 2760TIP3 H264855 11.411 5.856 10.676 1.3741 -1.5740 3.3447 2761TIP3 OH264856 1.466 7.714 11.686 0.7330 -0.2077 0.4321 2761TIP3 H164857 1.439 7.801 11.715 -0.5498 -0.0943 -0.9679 2761TIP3 H264858 1.561 7.714 11.695 0.6233 0.8100 1.8242 2762TIP3 OH264859 0.300 1.818 10.867 0.1739 -0.1767 0.4344 2762TIP3 H164860 0.384 1.804 10.910 0.1798 3.1693 1.7258 2762TIP3 H264861 0.312 1.781 10.779 2.9520 0.1047 0.6221 2763TIP3 OH264862 5.266 0.227 10.146 -0.1261 -0.0508 0.6252 2763TIP3 H164863 5.350 0.217 10.191 -1.2663 -2.1155 2.5248 2763TIP3 H264864 5.201 0.199 10.211 -2.0723 -0.9832 -1.5948 2764TIP3 OH264865 3.035 3.003 0.189 0.1247 -0.0981 0.5964 2764TIP3 H164866 2.989 2.971 0.112 0.4801 1.7204 -0.4356 2764TIP3 H264867 2.966 3.022 0.252 -0.1435 -1.9357 0.9206 2765TIP3 OH264868 3.802 5.978 2.780 0.0927 0.0798 0.4736 2765TIP3 H164869 3.878 5.943 2.735 0.7311 2.7192 -0.7073 2765TIP3 H264870 3.734 5.985 2.713 -0.0979 0.8083 0.7307 2766TIP3 OH264871 6.836 8.859 10.589 -0.5395 -0.1256 0.0506 2766TIP3 H164872 6.909 8.806 10.622 -0.2625 -0.8265 -1.5575 2766TIP3 H264873 6.879 8.933 10.546 -0.8753 0.5893 0.9157 2767TIP3 OH264874 10.663 4.996 11.918 -0.1390 -0.3683 0.1722 2767TIP3 H164875 10.661 4.940 11.996 -1.1665 -1.8316 -0.8323 2767TIP3 H264876 10.597 5.063 11.935 0.8093 0.3475 1.2191 2768TIP3 OH264877 10.133 11.073 10.202 0.2990 0.4129 -0.3570 2768TIP3 H164878 10.106 11.028 10.122 0.4423 1.2341 -0.8749 2768TIP3 H264879 10.115 11.010 10.272 -1.2837 0.2480 -0.8615 2769TIP3 OH264880 9.752 3.687 10.725 -0.0631 0.7039 0.6053 2769TIP3 H164881 9.688 3.745 10.684 -0.6838 0.5409 1.3250 2769TIP3 H264882 9.737 3.698 10.819 -1.1354 -1.6103 0.7771 2770TIP3 OH264883 3.381 8.301 9.891 -0.2117 0.3907 0.2770 2770TIP3 H164884 3.430 8.324 9.812 1.1724 0.5623 1.1420 2770TIP3 H264885 3.366 8.207 9.884 0.4069 0.3002 0.0590 2771TIP3 OH264886 0.734 0.179 0.420 0.3276 -0.2486 -0.1266 2771TIP3 H164887 0.792 0.152 0.349 2.8221 -2.3084 2.4722 2771TIP3 H264888 0.792 0.195 0.495 -2.2204 0.7326 1.7983 2772TIP3 OH264889 8.503 4.402 10.501 -0.6478 0.3509 0.2633 2772TIP3 H164890 8.494 4.389 10.595 -0.1069 0.4530 0.3357 2772TIP3 H264891 8.568 4.473 10.494 -0.4955 0.1660 -0.1891 2773TIP3 OH264892 6.724 1.878 8.523 0.0364 0.6064 0.1504 2773TIP3 H164893 6.634 1.846 8.532 -0.3208 0.8804 -1.9657 2773TIP3 H264894 6.721 1.967 8.556 -0.4081 0.5210 0.3555 2774TIP3 OH264895 10.142 4.531 12.178 -0.0385 0.0059 0.2557 2774TIP3 H164896 10.087 4.581 12.239 0.0439 -1.7006 1.8466 2774TIP3 H264897 10.086 4.517 12.102 0.0522 2.6846 -0.3961 2775TIP3 OH264898 1.351 5.000 11.524 -0.5168 0.0358 0.5773 2775TIP3 H164899 1.342 4.980 11.430 -0.6365 -0.3561 0.6703 2775TIP3 H264900 1.274 5.052 11.545 -1.0946 -0.8437 0.7098 2776TIP3 OH264901 11.329 4.621 3.178 0.5504 0.2321 0.3772 2776TIP3 H164902 11.393 4.549 3.171 0.2069 -0.0052 -0.4555 2776TIP3 H264903 11.245 4.577 3.193 0.2677 0.4207 -0.5899 2777TIP3 OH264904 4.347 3.764 0.756 -0.3018 0.2636 -0.3149 2777TIP3 H164905 4.291 3.841 0.769 1.4843 1.5291 0.3555 2777TIP3 H264906 4.313 3.723 0.677 -1.9746 1.1347 -0.1048 2778TIP3 OH264907 8.722 11.216 11.943 -0.2207 -1.1115 -0.2823 2778TIP3 H164908 8.740 11.242 12.033 -0.6369 0.1514 -0.5361 2778TIP3 H264909 8.725 11.299 11.893 0.1997 -1.8039 -1.4595 2779TIP3 OH264910 5.746 3.685 11.589 -0.0641 -0.2727 0.2288 2779TIP3 H164911 5.682 3.719 11.527 1.1272 -2.1319 -2.2521 2779TIP3 H264912 5.702 3.612 11.633 -1.4031 1.9505 2.8361 2780TIP3 OH264913 9.456 5.572 7.857 0.1430 -0.6090 -0.0113 2780TIP3 H164914 9.368 5.554 7.891 0.0841 -0.5660 -0.1411 2780TIP3 H264915 9.508 5.590 7.936 0.0523 -0.7012 0.0708 2781TIP3 OH264916 6.878 10.281 9.285 -0.2117 -0.1099 -0.1371 2781TIP3 H164917 6.843 10.358 9.240 0.1054 0.0896 -0.0493 2781TIP3 H264918 6.886 10.215 9.217 1.0664 0.4546 -0.5626 2782TIP3 OH264919 10.413 8.299 10.835 -0.7513 0.4888 0.3026 2782TIP3 H164920 10.389 8.237 10.767 -0.8778 0.8525 0.0115 2782TIP3 H264921 10.496 8.338 10.804 -0.0341 -0.3917 1.0541 2783TIP3 OH264922 1.650 5.432 9.862 -0.1470 -0.0279 0.3372 2783TIP3 H164923 1.684 5.351 9.826 -0.9222 -0.2887 0.1804 2783TIP3 H264924 1.726 5.491 9.864 -0.1385 0.1309 -2.0644 2784TIP3 OH264925 7.288 0.078 11.764 0.5159 0.2839 -0.3143 2784TIP3 H164926 7.266 0.139 11.834 0.2091 0.7204 -0.7887 2784TIP3 H264927 7.381 0.058 11.777 0.3067 -0.1490 0.6035 2785TIP3 OH264928 5.535 4.243 0.282 0.9927 -0.0327 0.0037 2785TIP3 H164929 5.496 4.208 0.202 2.0926 -3.5275 0.7981 2785TIP3 H264930 5.460 4.260 0.339 0.3210 -1.6171 -0.3276 2786TIP3 OH264931 11.398 11.157 10.255 -0.3171 -0.0154 0.0308 2786TIP3 H164932 11.423 11.166 10.346 0.8921 -2.7984 0.0792 2786TIP3 H264933 11.312 11.198 10.249 -0.0609 0.9617 2.1923 2787TIP3 OH264934 0.370 0.930 13.027 -0.2186 -0.9189 0.1546 2787TIP3 H164935 0.463 0.910 13.035 0.2957 0.5839 -1.4315 2787TIP3 H264936 0.338 0.930 13.118 1.9025 0.9258 1.0190 2788TIP3 OH264937 8.701 2.353 9.254 0.2714 0.0885 0.3130 2788TIP3 H164938 8.715 2.423 9.191 -1.8123 -0.4511 -0.8218 2788TIP3 H264939 8.608 2.332 9.247 0.8812 -3.0634 0.3144 2789TIP3 OH264940 7.681 7.351 9.779 -1.0504 -0.2080 0.1837 2789TIP3 H164941 7.761 7.327 9.733 -0.5528 0.9354 0.4128 2789TIP3 H264942 7.680 7.293 9.856 0.0155 0.3182 0.6247 2790TIP3 OH264943 6.460 2.047 0.871 -0.0112 -0.2722 -0.4376 2790TIP3 H164944 6.376 2.083 0.845 0.5809 0.8256 -0.8994 2790TIP3 H264945 6.472 2.077 0.962 0.6056 0.9919 -0.9110 2791TIP3 OH264946 8.815 7.870 8.724 0.4425 0.1345 -0.3519 2791TIP3 H164947 8.907 7.876 8.696 0.3483 1.0570 -0.4937 2791TIP3 H264948 8.765 7.875 8.643 0.2920 -1.6594 -0.3902 2792TIP3 OH264949 11.231 5.224 8.395 0.0419 0.0976 0.5345 2792TIP3 H164950 11.276 5.305 8.373 -1.4487 1.2546 1.5511 2792TIP3 H264951 11.295 5.155 8.377 1.6362 1.5402 0.4553 2793TIP3 OH264952 9.215 1.396 11.843 -0.0710 -0.1116 -0.1891 2793TIP3 H164953 9.185 1.459 11.908 -0.2736 2.6317 -2.7073 2793TIP3 H264954 9.151 1.326 11.845 -2.1061 1.6744 0.1440 2794TIP3 OH264955 5.548 3.902 1.361 -0.1093 -0.1711 0.2355 2794TIP3 H164956 5.565 3.947 1.279 -1.6146 -0.2202 -0.1200 2794TIP3 H264957 5.635 3.892 1.401 0.5234 0.7466 -0.8605 2795TIP3 OH264958 6.592 3.064 9.448 0.6646 0.4965 0.3103 2795TIP3 H164959 6.550 3.115 9.379 1.4081 -0.4178 -0.8621 2795TIP3 H264960 6.682 3.094 9.450 0.7088 0.3492 0.7301 2796TIP3 OH264961 5.899 4.075 9.005 -0.6115 0.0851 -0.0019 2796TIP3 H164962 5.885 3.982 8.986 0.9283 0.0628 -1.2452 2796TIP3 H264963 5.826 4.120 8.964 0.2611 -0.3640 -2.1915 2797TIP3 OH264964 7.414 1.536 12.164 -0.2478 0.3651 0.0564 2797TIP3 H164965 7.480 1.467 12.172 -0.3442 0.3627 0.9278 2797TIP3 H264966 7.392 1.537 12.071 -0.8691 -1.3876 0.1274 2798TIP3 OH264967 6.688 6.348 8.996 -0.1314 0.1149 0.2555 2798TIP3 H164968 6.648 6.349 8.909 0.6593 0.9260 -0.1148 2798TIP3 H264969 6.674 6.259 9.028 0.7421 -0.6051 -1.2586 2799TIP3 OH264970 5.448 0.920 12.229 0.0309 -0.1082 -0.2398 2799TIP3 H164971 5.492 0.843 12.194 0.8418 -0.1654 0.8489 2799TIP3 H264972 5.515 0.963 12.283 -0.6592 0.8972 -0.1600 2800TIP3 OH264973 10.539 1.125 0.417 0.0530 0.4560 0.0637 2800TIP3 H164974 10.580 1.105 0.501 -1.7733 -0.9621 0.6770 2800TIP3 H264975 10.567 1.055 0.359 1.4790 1.5455 -0.6301 2801TIP3 OH264976 8.536 1.590 12.100 0.3733 -0.7507 -0.1074 2801TIP3 H164977 8.519 1.496 12.109 1.5229 -1.3536 -2.9680 2801TIP3 H264978 8.463 1.622 12.046 -0.3345 0.2055 1.3339 2802TIP3 OH264979 6.976 7.897 3.153 0.2801 0.6527 -0.0947 2802TIP3 H164980 6.900 7.948 3.181 -0.2766 -0.4059 0.3901 2802TIP3 H264981 6.981 7.912 3.059 0.1805 1.6594 0.0494 2803TIP3 OH264982 11.019 6.936 10.704 0.2313 0.1979 -0.2221 2803TIP3 H164983 10.979 6.881 10.637 -0.1815 0.1779 0.0409 2803TIP3 H264984 10.978 7.021 10.693 0.3221 0.2528 -0.1361 2804TIP3 OH264985 7.013 9.881 10.742 -0.3258 -0.2276 -0.5362 2804TIP3 H164986 7.092 9.844 10.702 0.1862 -3.1831 2.7508 2804TIP3 H264987 7.023 9.976 10.730 3.7468 -0.4399 -0.3695 2805TIP3 OH264988 7.590 11.172 12.434 0.7563 -0.1744 -0.1237 2805TIP3 H164989 7.622 11.143 12.349 1.6659 0.2112 0.0799 2805TIP3 H264990 7.524 11.106 12.458 -1.2171 0.9186 -2.1504 2806TIP3 OH264991 9.418 1.720 9.342 0.1212 0.1662 0.1104 2806TIP3 H164992 9.416 1.811 9.312 0.3442 0.3236 0.5586 2806TIP3 H264993 9.503 1.687 9.313 -0.7399 -0.5164 -1.7824 2807TIP3 OH264994 6.227 2.599 1.223 0.5076 0.1014 0.1427 2807TIP3 H164995 6.269 2.632 1.144 -0.6277 1.0210 -0.1086 2807TIP3 H264996 6.233 2.504 1.216 2.3651 0.1833 0.0546 2808TIP3 OH264997 11.159 7.757 12.795 0.4365 0.2742 -0.1245 2808TIP3 H164998 11.128 7.722 12.712 1.5205 -0.2276 -0.3324 2808TIP3 H264999 11.127 7.694 12.860 4.1436 -2.4757 -0.6654 2809TIP3 OH265000 0.104 0.525 13.294 0.1980 0.0700 0.1970 2809TIP3 H165001 0.155 0.457 13.338 0.9243 1.5364 1.7432 2809TIP3 H265002 0.140 0.607 13.327 -0.2388 1.2586 -2.0553 2810TIP3 OH265003 3.747 4.263 1.484 0.3928 0.3290 -1.0629 2810TIP3 H165004 3.709 4.331 1.428 0.9236 -0.0645 -1.9141 2810TIP3 H265005 3.793 4.312 1.552 1.0861 0.8481 -1.8742 2811TIP3 OH265006 10.039 10.088 9.156 0.1992 0.4921 0.7057 2811TIP3 H165007 10.050 10.100 9.251 1.3776 -2.4517 1.0307 2811TIP3 H265008 9.953 10.047 9.147 0.1468 0.6438 0.5014 2812TIP3 OH265009 7.824 4.446 13.465 0.0365 0.2515 -0.2188 2812TIP3 H165010 7.912 4.424 13.433 0.0554 0.6683 -0.4566 2812TIP3 H265011 7.786 4.361 13.488 0.7436 0.1165 0.5191 2813TIP3 OH265012 3.073 0.683 2.638 0.0099 -0.4358 0.0788 2813TIP3 H165013 3.046 0.771 2.613 -0.5807 -0.2253 1.3859 2813TIP3 H265014 3.169 0.686 2.635 -0.0199 -0.0738 -0.9081 2814TIP3 OH265015 10.658 9.000 11.873 0.5396 -0.4017 0.4294 2814TIP3 H165016 10.603 8.923 11.886 -0.6740 0.1285 -1.1852 2814TIP3 H265017 10.609 9.073 11.911 -0.9897 0.4121 -2.6947 2815TIP3 OH265018 8.155 0.586 11.476 -0.6285 0.1173 0.1831 2815TIP3 H165019 8.182 0.521 11.411 0.1203 -0.4578 1.0302 2815TIP3 H265020 8.118 0.658 11.425 0.9552 0.1849 -0.9504 2816TIP3 OH265021 11.409 0.700 10.000 -0.6303 -0.0741 -0.7335 2816TIP3 H165022 11.409 0.698 10.096 1.3162 1.4677 -0.6387 2816TIP3 H265023 11.359 0.778 9.977 2.2017 1.9146 -0.7220 2817TIP3 OH265024 3.581 4.256 12.754 0.5828 -0.1541 -0.6056 2817TIP3 H165025 3.490 4.229 12.743 0.9620 -0.9640 -2.0379 2817TIP3 H265026 3.576 4.350 12.769 -0.5541 -0.3871 0.6879 2818TIP3 OH265027 3.111 2.302 1.586 0.1768 -0.3230 -0.1652 2818TIP3 H165028 3.085 2.258 1.506 -2.7841 -2.0518 1.5927 2818TIP3 H265029 3.201 2.272 1.602 0.6865 -0.2424 -2.5230 2819TIP3 OH265030 8.689 5.804 8.599 0.0689 0.4868 -0.0563 2819TIP3 H165031 8.640 5.852 8.666 -0.3433 -0.7220 0.5402 2819TIP3 H265032 8.781 5.816 8.623 -0.0366 0.8340 0.1857 2820TIP3 OH265033 10.636 4.166 9.708 -0.2153 -0.1402 -0.1252 2820TIP3 H165034 10.693 4.181 9.632 -0.4395 0.0667 -0.2530 2820TIP3 H265035 10.670 4.224 9.776 -1.5511 1.5829 -0.8520 2821TIP3 OH265036 8.853 0.877 10.618 0.1841 -0.3435 0.3793 2821TIP3 H165037 8.821 0.841 10.700 -0.8314 0.4384 0.3481 2821TIP3 H265038 8.846 0.972 10.629 -0.1345 -0.2341 -0.6674 2822TIP3 OH265039 8.347 8.741 8.333 -0.4775 -0.4441 0.2580 2822TIP3 H165040 8.302 8.755 8.417 0.5581 1.0668 0.5989 2822TIP3 H265041 8.406 8.816 8.325 1.1058 -1.7500 -0.7415 2823TIP3 OH265042 9.495 5.653 9.589 -0.3655 0.5547 -0.2493 2823TIP3 H165043 9.514 5.588 9.522 0.5867 0.4543 0.0968 2823TIP3 H265044 9.462 5.602 9.663 -1.0692 0.6303 -0.4974 2824TIP3 OH265045 5.770 8.897 8.872 0.2958 -0.2866 -0.4713 2824TIP3 H165046 5.815 8.840 8.810 1.7165 0.5283 -0.2526 2824TIP3 H265047 5.735 8.968 8.819 -0.6963 -0.8837 -0.6332 2825TIP3 OH265048 8.772 8.472 11.289 -0.1562 -0.8308 0.2431 2825TIP3 H165049 8.716 8.482 11.212 0.1153 0.4512 0.1870 2825TIP3 H265050 8.861 8.468 11.254 -0.0624 -0.6416 0.4520 2826TIP3 OH265051 0.122 2.524 10.764 0.1265 -0.4718 -0.1108 2826TIP3 H165052 0.088 2.483 10.844 -0.9927 -1.0680 -0.8699 2826TIP3 H265053 0.174 2.454 10.722 -1.6167 -1.1086 -1.3051 2827TIP3 OH265054 9.651 2.150 10.140 -0.5587 -0.1307 -0.3779 2827TIP3 H165055 9.693 2.095 10.206 -2.0874 -0.2936 0.5151 2827TIP3 H265056 9.564 2.168 10.176 -0.7638 1.3357 -1.5079 2828TIP3 OH265057 8.823 0.048 8.852 -0.1320 -0.5968 -0.3517 2828TIP3 H165058 8.788 -0.007 8.782 0.1321 -2.0219 0.5771 2828TIP3 H265059 8.913 0.017 8.864 1.0190 1.9663 -1.6614 2829TIP3 OH265060 7.714 1.687 10.266 0.7663 0.0049 -0.1886 2829TIP3 H165061 7.655 1.657 10.335 0.5371 -0.2240 -0.4810 2829TIP3 H265062 7.677 1.651 10.185 -0.8059 2.9055 -0.8840 2830TIP3 OH265063 5.141 0.447 9.996 0.0794 0.1574 -0.1075 2830TIP3 H165064 5.123 0.520 10.054 -0.8094 1.3684 -1.8220 2830TIP3 H265065 5.180 0.380 10.053 -0.7500 1.2557 1.8439 2831TIP3 OH265066 6.137 2.979 11.663 -0.0220 -0.5665 -0.2142 2831TIP3 H165067 6.107 2.891 11.687 -0.1852 0.1571 2.5608 2831TIP3 H265068 6.222 2.989 11.707 2.0084 -0.6904 -3.7449 2832TIP3 OH265069 5.201 9.551 0.492 -0.3357 -0.0156 -0.3002 2832TIP3 H165070 5.242 9.529 0.409 0.0259 -0.8083 0.0746 2832TIP3 H265071 5.131 9.486 0.502 -1.1493 0.8134 -0.5446 2833TIP3 OH265072 0.390 3.874 9.399 -0.5259 0.6795 -0.4107 2833TIP3 H165073 0.316 3.908 9.449 -1.5803 -1.3893 -0.4415 2833TIP3 H265074 0.430 3.808 9.456 0.8641 1.2309 -0.6878 2834TIP3 OH265075 7.630 4.962 10.853 0.4057 0.3871 0.2646 2834TIP3 H165076 7.568 4.892 10.871 0.3114 0.1800 -0.8487 2834TIP3 H265077 7.618 4.982 10.761 0.5332 1.7800 0.5311 2835TIP3 OH265078 1.517 7.796 12.649 0.5134 -0.0337 0.0277 2835TIP3 H165079 1.570 7.816 12.572 1.3237 -1.3070 0.2216 2835TIP3 H265080 1.445 7.858 12.646 1.3309 0.8952 -0.9539 2836TIP3 OH265081 4.592 1.711 9.829 0.0653 -0.0624 0.5385 2836TIP3 H165082 4.603 1.771 9.903 -0.2002 -1.8585 2.1223 2836TIP3 H265083 4.581 1.625 9.870 -1.4414 -0.9471 -1.5453 2837TIP3 OH265084 7.822 8.927 11.875 -0.2431 -0.0596 -0.0725 2837TIP3 H165085 7.766 8.892 11.805 -0.5108 0.5393 -0.1660 2837TIP3 H265086 7.768 8.994 11.918 0.4565 0.6576 -0.2778 2838TIP3 OH265087 3.869 5.173 11.683 -0.3044 -0.4164 0.0186 2838TIP3 H165088 3.803 5.105 11.698 1.1674 -2.1223 -0.8231 2838TIP3 H265089 3.939 5.153 11.745 0.0753 0.4574 -0.1091 2839TIP3 OH265090 0.249 2.444 12.310 0.0843 -0.8064 0.2336 2839TIP3 H165091 0.166 2.488 12.332 0.3589 -0.3276 0.3228 2839TIP3 H265092 0.316 2.499 12.349 0.5309 -0.4258 -1.0116 2840TIP3 OH265093 8.442 2.376 1.631 0.2615 -0.0629 0.4879 2840TIP3 H165094 8.368 2.330 1.671 0.8692 -0.4027 1.2239 2840TIP3 H265095 8.450 2.336 1.544 -0.9518 0.5648 0.0573 2841TIP3 OH265096 9.932 6.279 13.268 0.2622 0.0742 -0.4117 2841TIP3 H165097 9.899 6.191 13.252 -1.1288 0.6979 -1.2053 2841TIP3 H265098 10.016 6.282 13.223 -0.3339 -0.4337 -1.6147 2842TIP3 OH265099 10.461 3.803 9.592 0.4909 -0.2525 -0.8717 2842TIP3 H165100 10.378 3.756 9.590 0.9835 -1.2321 0.6913 2842TIP3 H265101 10.439 3.887 9.632 0.5596 -1.2714 1.4552 2843TIP3 OH265102 10.832 2.439 12.429 0.5226 0.4773 -0.0412 2843TIP3 H165103 10.853 2.346 12.442 2.1721 0.9067 0.7069 2843TIP3 H265104 10.782 2.442 12.348 2.1086 -0.8918 -1.1411 2844TIP3 OH265105 10.210 3.876 2.675 -0.0294 -0.5055 0.1498 2844TIP3 H165106 10.194 3.946 2.739 -0.6703 -1.0206 0.5664 2844TIP3 H265107 10.276 3.820 2.715 0.3815 -0.2285 -0.1249 2845TIP3 OH265108 3.683 5.012 12.101 0.3674 1.3042 0.2820 2845TIP3 H165109 3.594 4.988 12.127 0.3916 0.4414 -0.3934 2845TIP3 H265110 3.740 4.963 12.160 0.4817 -2.5431 -2.6801 2846TIP3 OH265111 1.979 0.961 12.943 0.1612 0.7256 0.5136 2846TIP3 H165112 1.954 1.016 13.017 -0.2244 2.0411 -0.5643 2846TIP3 H265113 1.895 0.929 12.908 0.3820 -0.9085 1.3410 2847TIP3 OH265114 11.444 7.913 13.305 -0.3996 0.3170 -0.2485 2847TIP3 H165115 11.419 7.918 13.397 -1.3070 1.5882 -0.5476 2847TIP3 H265116 11.539 7.901 13.307 -0.4904 -0.3853 0.8484 2848TIP3 OH265117 2.927 4.357 9.407 -0.3645 0.3864 0.3747 2848TIP3 H165118 2.979 4.435 9.426 1.7339 -0.7258 -0.5393 2848TIP3 H265119 2.894 4.329 9.493 -0.5220 1.8293 0.8058 2849TIP3 OH265120 1.571 0.162 12.106 0.7379 -0.0013 -0.0728 2849TIP3 H165121 1.545 0.254 12.112 -0.9358 -0.3045 -1.6611 2849TIP3 H265122 1.616 0.155 12.023 -2.1298 -1.1635 -1.6826 2850TIP3 OH265123 6.444 3.964 9.778 -0.0597 0.0339 -0.0270 2850TIP3 H165124 6.448 4.058 9.762 2.5500 -0.1516 -1.0282 2850TIP3 H265125 6.522 3.946 9.830 -1.2225 -1.4184 1.2921 2851TIP3 OH265126 10.017 8.928 1.395 0.7998 -0.8288 -0.4041 2851TIP3 H165127 10.041 8.918 1.487 0.2973 2.7773 0.2442 2851TIP3 H265128 10.099 8.949 1.351 0.6138 0.2717 -0.2393 2852TIP3 OH265129 9.296 1.466 12.325 -0.0653 -0.0460 0.0669 2852TIP3 H165130 9.220 1.483 12.381 0.5392 0.5729 0.7184 2852TIP3 H265131 9.357 1.417 12.381 0.6256 0.7469 0.0306 2853TIP3 OH265132 6.614 4.767 9.896 -0.1856 -0.2975 -0.0451 2853TIP3 H165133 6.639 4.855 9.867 2.5095 -1.0199 -0.2535 2853TIP3 H265134 6.623 4.771 9.992 2.0563 -0.8208 -0.1733 2854TIP3 OH265135 3.395 5.703 12.500 0.4849 0.3640 0.2406 2854TIP3 H165136 3.335 5.778 12.505 1.1300 0.9266 -0.2278 2854TIP3 H265137 3.478 5.741 12.471 1.3867 -0.2204 1.9356 2855TIP3 OH265138 1.174 5.265 0.369 -0.3031 -0.0978 0.1793 2855TIP3 H165139 1.100 5.274 0.430 -1.0620 0.8335 -0.8409 2855TIP3 H265140 1.249 5.302 0.417 -0.5367 -0.8029 1.1200 2856TIP3 OH265141 11.394 11.032 0.880 0.2621 -0.3334 -0.0368 2856TIP3 H165142 11.344 10.969 0.827 -0.5462 0.8140 -0.6735 2856TIP3 H265143 11.341 11.111 0.880 2.2056 1.0431 -0.9795 2857TIP3 OH265144 9.858 3.902 0.518 0.4210 -0.6070 0.4952 2857TIP3 H165145 9.894 3.957 0.587 -0.4815 -0.9741 1.2833 2857TIP3 H265146 9.778 3.947 0.491 -1.1025 -2.1814 2.1425 2858TIP3 OH265147 4.987 1.288 0.117 -0.1780 0.5428 -0.1594 2858TIP3 H165148 4.925 1.300 0.189 0.8953 -1.6032 1.2615 2858TIP3 H265149 4.988 1.193 0.102 1.5161 0.6873 -1.2432 2859TIP3 OH265150 1.772 9.434 10.818 0.0422 0.1728 0.2676 2859TIP3 H165151 1.809 9.389 10.742 -1.9619 0.6304 -1.0767 2859TIP3 H265152 1.797 9.379 10.893 0.7998 -1.1288 -0.8892 2860TIP3 OH265153 3.064 0.119 11.041 0.2037 -0.1053 0.1269 2860TIP3 H165154 3.107 0.203 11.027 0.2779 0.0954 1.4251 2860TIP3 H265155 2.982 0.125 10.992 0.5055 0.4707 -0.3135 2861TIP3 OH265156 6.616 7.661 9.636 0.0439 -0.3518 0.3276 2861TIP3 H165157 6.528 7.697 9.633 -0.2991 -1.1995 -2.1242 2861TIP3 H265158 6.606 7.574 9.675 -0.1050 -0.2560 0.5035 2862TIP3 OH265159 9.265 1.037 9.884 0.0032 -0.6312 0.1034 2862TIP3 H165160 9.326 0.977 9.841 -0.8252 -2.1853 1.0024 2862TIP3 H265161 9.236 1.095 9.814 1.2103 -0.9508 -0.7022 2863TIP3 OH265162 10.842 2.205 9.644 0.2753 0.3777 0.1568 2863TIP3 H165163 10.881 2.199 9.557 -0.6452 0.2972 -0.2563 2863TIP3 H265164 10.881 2.132 9.692 -0.2578 -0.4284 -0.6063 2864TIP3 OH265165 10.181 1.742 10.345 -0.2143 0.7461 0.0167 2864TIP3 H165166 10.100 1.784 10.374 -0.8027 -0.0982 -0.3515 2864TIP3 H265167 10.219 1.802 10.282 -0.1917 1.4705 0.7089 2865TIP3 OH265168 8.526 1.428 10.151 0.0405 -0.1261 -0.1995 2865TIP3 H165169 8.540 1.399 10.061 1.8962 0.1625 -0.0468 2865TIP3 H265170 8.613 1.454 10.182 -0.8410 1.5748 1.0592 2866TIP3 OH265171 2.250 1.746 9.291 0.3400 0.3689 0.4086 2866TIP3 H165172 2.238 1.814 9.357 -0.4513 0.0235 0.6278 2866TIP3 H265173 2.345 1.733 9.287 0.3677 -1.7115 3.7009 2867TIP3 OH265174 0.405 8.507 8.256 0.2547 -0.9330 -0.4195 2867TIP3 H165175 0.345 8.474 8.322 0.3552 -2.4201 -1.0403 2867TIP3 H265176 0.355 8.508 8.174 0.7696 -1.2510 -0.7505 2868TIP3 OH265177 6.807 6.659 12.171 -0.3868 -0.0192 0.4029 2868TIP3 H165178 6.722 6.699 12.190 -0.8634 -1.5477 1.8006 2868TIP3 H265179 6.789 6.596 12.101 -0.1064 0.6020 -0.2381 2869TIP3 OH265180 9.164 2.261 11.685 0.0195 -0.4224 0.0495 2869TIP3 H165181 9.099 2.267 11.615 -0.7207 1.7836 0.8207 2869TIP3 H265182 9.198 2.172 11.680 -0.3965 -0.5085 -2.7458 2870TIP3 OH265183 7.882 1.528 12.325 0.1011 -0.4859 -0.5968 2870TIP3 H165184 7.895 1.620 12.301 0.8877 -0.6468 -0.8170 2870TIP3 H265185 7.829 1.492 12.254 -1.3321 0.0937 0.1303 2871TIP3 OH265186 10.109 3.442 9.589 -0.5774 0.3935 0.1697 2871TIP3 H165187 10.017 3.423 9.605 -0.0956 -0.9913 1.5142 2871TIP3 H265188 10.126 3.405 9.502 -0.3974 -3.1030 1.5219 2872TIP3 OH265189 9.912 7.840 10.268 0.0490 -0.4167 0.0800 2872TIP3 H165190 9.994 7.811 10.307 -0.1555 -1.0354 0.0599 2872TIP3 H265191 9.853 7.765 10.276 0.4314 -1.1389 -2.6739 2873TIP3 OH265192 8.420 11.384 2.827 -0.1481 -0.1565 0.2283 2873TIP3 H165193 8.500 11.337 2.808 0.9459 0.9876 1.7208 2873TIP3 H265194 8.377 11.395 2.743 1.9375 0.3643 -0.8293 2874TIP3 OH265195 3.060 10.910 0.831 0.0460 0.8206 0.2590 2874TIP3 H165196 3.089 10.958 0.754 0.0307 -0.8507 -0.8406 2874TIP3 H265197 3.027 10.827 0.797 -1.8571 0.8333 1.8866 2875TIP3 OH265198 3.251 8.710 9.133 0.7017 -0.6976 -0.1885 2875TIP3 H165199 3.246 8.615 9.144 -0.8944 -0.6481 -0.2304 2875TIP3 H265200 3.226 8.724 9.041 0.6671 -0.2132 -0.1051 2876TIP3 OH265201 7.631 1.853 13.468 -0.0190 0.0155 0.3896 2876TIP3 H165202 7.673 1.856 13.554 -0.7433 -0.3397 0.7577 2876TIP3 H265203 7.537 1.862 13.487 -0.4172 -2.3707 -0.1597 2877TIP3 OH265204 9.705 10.920 9.087 -0.5490 -0.1553 -0.3519 2877TIP3 H165205 9.745 10.920 9.000 2.4600 -1.0830 0.8980 2877TIP3 H265206 9.779 10.905 9.147 -1.9844 3.2805 2.6189 2878TIP3 OH265207 3.359 10.284 8.322 -0.4307 0.5033 -0.2063 2878TIP3 H165208 3.312 10.349 8.270 0.1001 1.2413 0.2216 2878TIP3 H265209 3.387 10.331 8.400 -0.9277 -0.5129 0.6076 2879TIP3 OH265210 9.134 7.703 9.209 -0.6363 0.6757 0.1860 2879TIP3 H165211 9.085 7.673 9.285 -0.3315 -0.2541 0.0296 2879TIP3 H265212 9.225 7.708 9.240 -0.3828 -0.4925 -0.3174 2880TIP3 OH265213 9.058 10.810 8.345 -0.2295 -0.3271 0.2972 2880TIP3 H165214 9.129 10.813 8.409 -0.0092 -0.1243 0.0507 2880TIP3 H265215 9.068 10.726 8.301 -0.4413 -0.5083 0.5972 2881TIP3 OH265216 9.563 8.391 10.234 0.2907 -0.2257 -0.5144 2881TIP3 H165217 9.646 8.375 10.279 -0.3426 2.6247 1.9610 2881TIP3 H265218 9.578 8.471 10.184 -0.4089 -0.8040 -1.6882 2882TIP3 OH265219 8.811 10.102 0.089 -0.1090 -0.0584 0.0744 2882TIP3 H165220 8.822 10.195 0.066 -2.9941 0.5401 0.7597 2882TIP3 H265221 8.788 10.103 0.181 3.2201 -1.8354 1.1201 2883TIP3 OH265222 8.800 5.967 10.511 -0.2427 0.4014 0.0109 2883TIP3 H165223 8.788 5.981 10.417 -1.1961 0.8466 0.1976 2883TIP3 H265224 8.734 6.021 10.553 0.0066 0.0079 0.9393 2884TIP3 OH265225 9.409 8.225 9.968 0.3238 0.5806 -0.2173 2884TIP3 H165226 9.425 8.172 9.890 2.8162 -0.6828 1.0383 2884TIP3 H265227 9.358 8.168 10.026 0.7779 0.5059 0.1143 2885TIP3 OH265228 4.377 5.631 12.633 0.6970 0.6067 -0.1943 2885TIP3 H165229 4.304 5.573 12.612 0.7439 1.1155 -1.9358 2885TIP3 H265230 4.336 5.710 12.670 0.4932 0.2738 0.2966 2886TIP3 OH265231 0.844 0.528 10.987 -0.0102 -0.4866 0.0890 2886TIP3 H165232 0.869 0.619 10.974 -0.7842 -0.2991 -0.0947 2886TIP3 H265233 0.928 0.481 10.992 0.4025 0.3141 0.9000 2887TIP3 OH265234 3.649 7.892 1.456 -0.2882 -0.2461 0.3014 2887TIP3 H165235 3.703 7.956 1.503 -1.4469 0.7021 0.3948 2887TIP3 H265236 3.692 7.882 1.371 0.1936 0.2594 0.4764 2888TIP3 OH265237 11.247 1.005 8.176 0.3920 0.0763 0.7074 2888TIP3 H165238 11.153 1.006 8.190 0.2137 -1.9033 -0.0199 2888TIP3 H265239 11.271 1.097 8.164 -1.3133 0.6677 1.6065 2889TIP3 OH265240 6.209 0.646 1.229 0.0042 -0.2823 -0.6038 2889TIP3 H165241 6.245 0.575 1.175 0.6112 0.0323 -0.6173 2889TIP3 H265242 6.285 0.695 1.258 -0.3943 0.1745 -0.3176 2890TIP3 OH265243 3.849 7.131 9.165 0.1769 0.2825 -0.3567 2890TIP3 H165244 3.913 7.061 9.151 1.1458 0.7375 1.4912 2890TIP3 H265245 3.773 7.086 9.201 -0.2864 -0.1540 -1.8134 2891TIP3 OH265246 2.835 3.676 10.359 -1.0178 1.1199 -0.6742 2891TIP3 H165247 2.838 3.716 10.445 -1.5464 1.0948 -0.6399 2891TIP3 H265248 2.882 3.738 10.302 2.5739 -0.4994 0.2123 2892TIP3 OH265249 8.940 7.305 8.827 0.9527 -0.3138 0.6999 2892TIP3 H165250 8.956 7.393 8.793 -1.4163 0.4308 1.3434 2892TIP3 H265251 9.022 7.258 8.812 3.3386 2.7673 2.9415 2893TIP3 OH265252 0.655 0.238 3.531 0.3367 -0.5408 0.2112 2893TIP3 H165253 0.625 0.248 3.440 -1.7615 0.9638 0.9893 2893TIP3 H265254 0.622 0.153 3.558 -1.0935 -0.0088 0.2363 2894TIP3 OH265255 0.248 11.526 11.412 0.1713 0.0038 1.0298 2894TIP3 H165256 0.220 11.572 11.491 0.8920 0.0576 1.2664 2894TIP3 H265257 0.167 11.499 11.369 -0.2242 -0.2215 1.9075 2895TIP3 OH265258 0.875 7.396 10.549 0.0906 -0.7739 -0.3140 2895TIP3 H165259 0.958 7.365 10.514 -0.2642 -0.7038 -1.2310 2895TIP3 H265260 0.900 7.462 10.614 0.7463 -0.5570 -0.7738 2896TIP3 OH265261 9.124 1.114 10.716 0.5042 -0.2213 0.1327 2896TIP3 H165262 9.059 1.126 10.646 0.2196 -1.7488 0.1055 2896TIP3 H265263 9.208 1.136 10.675 0.0960 1.2405 0.0142 2897TIP3 OH265264 10.689 3.874 9.749 0.2121 0.2623 -0.1339 2897TIP3 H165265 10.670 3.967 9.749 -3.3576 -0.1304 4.5870 2897TIP3 H265266 10.627 3.836 9.687 0.9799 0.8516 -1.2964 2898TIP3 OH265267 10.489 10.740 10.792 -0.3305 -0.0921 -0.2820 2898TIP3 H165268 10.515 10.719 10.702 -1.0724 1.8406 -1.0132 2898TIP3 H265269 10.565 10.785 10.829 0.6071 -2.3320 0.6885 2899TIP3 OH265270 4.915 1.467 12.479 0.1237 0.6089 -1.1216 2899TIP3 H165271 4.826 1.499 12.492 0.0228 0.3160 -1.0881 2899TIP3 H265272 4.910 1.411 12.402 0.4523 1.2753 -1.6333 2900TIP3 OH265273 5.524 2.661 1.147 0.1529 -0.0912 -1.0178 2900TIP3 H165274 5.611 2.689 1.177 -0.1871 -0.8588 0.8247 2900TIP3 H265275 5.502 2.587 1.204 -2.2830 0.9156 -0.5564 2901TIP3 OH265276 10.286 10.773 10.478 0.3290 -0.4893 -0.1741 2901TIP3 H165277 10.370 10.792 10.521 -0.3352 1.1796 0.4491 2901TIP3 H265278 10.267 10.683 10.504 1.8345 -0.8451 -0.1817 2902TIP3 OH265279 10.018 3.071 8.659 -0.1553 0.1498 0.0745 2902TIP3 H165280 9.952 3.046 8.593 -0.0863 0.7348 -0.2212 2902TIP3 H265281 10.085 3.117 8.609 1.4545 -2.0667 0.0396 2903TIP3 OH265282 7.852 0.035 9.638 -0.1615 0.2784 0.4953 2903TIP3 H165283 7.799 0.067 9.565 -0.0615 -0.5287 0.0576 2903TIP3 H265284 7.940 0.070 9.620 -0.3407 0.8512 0.7285 2904TIP3 OH265285 8.312 4.315 4.042 0.3747 0.2066 -0.5436 2904TIP3 H165286 8.357 4.394 4.012 0.6346 0.3677 0.2308 2904TIP3 H265287 8.347 4.299 4.130 -1.9154 1.0340 0.6186 2905TIP3 OH265288 9.411 9.487 0.867 -0.6062 0.0139 -0.1460 2905TIP3 H165289 9.342 9.554 0.869 -0.9502 -0.3568 1.1438 2905TIP3 H265290 9.419 9.465 0.774 -1.9616 0.3435 -0.3706 2906TIP3 OH265291 6.576 7.948 13.140 0.3646 0.0038 -0.1214 2906TIP3 H165292 6.599 7.941 13.048 -0.0710 -0.6367 -0.1884 2906TIP3 H265293 6.485 7.919 13.145 -0.3585 2.1492 0.1920 2907TIP3 OH265294 9.372 5.262 0.919 -0.3882 0.2558 -0.0562 2907TIP3 H165295 9.441 5.277 0.854 -0.2664 0.6760 0.1600 2907TIP3 H265296 9.386 5.332 0.984 -1.4880 0.8181 -0.4025 2908TIP3 OH265297 10.470 3.025 12.834 0.2031 -0.0048 -0.6408 2908TIP3 H165298 10.397 2.964 12.836 -1.3117 1.6265 3.1850 2908TIP3 H265299 10.524 3.001 12.908 0.2643 2.3681 0.1811 2909TIP3 OH265300 7.222 6.991 12.901 0.3739 -0.3521 0.4141 2909TIP3 H165301 7.284 6.920 12.909 1.6934 0.6610 -0.4315 2909TIP3 H265302 7.239 7.047 12.977 0.3147 -0.2111 0.3247 2910TIP3 OH265303 8.399 2.799 8.868 0.0086 -0.0744 -0.1829 2910TIP3 H165304 8.449 2.813 8.788 -1.3605 0.0002 -1.0488 2910TIP3 H265305 8.311 2.777 8.839 0.0129 -2.3561 1.2623 2911TIP3 OH265306 7.530 4.204 9.993 -0.4935 0.0744 -0.0695 2911TIP3 H165307 7.586 4.268 9.947 -1.0186 0.8520 0.3467 2911TIP3 H265308 7.588 4.129 10.009 1.1029 1.6536 2.2155 2912TIP3 OH265309 5.465 1.439 8.919 0.1019 -0.0221 -0.0869 2912TIP3 H165310 5.456 1.389 8.838 0.0317 0.5469 -0.4396 2912TIP3 H265311 5.387 1.494 8.922 0.6427 0.7741 -0.2081 2913TIP3 OH265312 7.880 3.768 2.167 -0.2288 0.4448 -0.3942 2913TIP3 H165313 7.798 3.742 2.209 0.7850 -1.8538 0.3344 2913TIP3 H265314 7.877 3.725 2.081 0.4174 -0.1320 -0.1419 2914TIP3 OH265315 9.894 0.840 8.902 -0.0817 0.0724 -0.0441 2914TIP3 H165316 9.963 0.774 8.910 0.3776 0.4283 -0.8678 2914TIP3 H265317 9.854 0.822 8.817 1.4789 2.1292 -1.3384 2915TIP3 OH265318 7.960 10.392 0.452 -0.1992 -0.5949 0.5225 2915TIP3 H165319 7.915 10.334 0.391 0.0826 -1.3990 1.0679 2915TIP3 H265320 7.974 10.339 0.530 1.7996 -0.4063 0.3389 2916TIP3 OH265321 8.831 1.235 10.299 0.0882 -0.0660 -0.3496 2916TIP3 H165322 8.872 1.232 10.212 0.9091 -0.0640 0.0276 2916TIP3 H265323 8.810 1.328 10.312 0.6291 0.0475 -0.2527 2917TIP3 OH265324 10.210 3.816 9.919 0.4145 0.1022 -0.0604 2917TIP3 H165325 10.189 3.909 9.931 -0.0498 -0.0420 0.2643 2917TIP3 H265326 10.189 3.799 9.827 -1.4759 -0.1709 0.3815 2918TIP3 OH265327 7.605 5.936 10.922 -0.7179 -0.5521 0.2570 2918TIP3 H165328 7.601 6.031 10.930 -0.2870 -0.5224 0.1905 2918TIP3 H265329 7.606 5.921 10.827 -0.5828 -0.6070 0.2662 2919TIP3 OH265330 8.326 11.215 10.835 0.0685 -0.3330 0.1584 2919TIP3 H165331 8.334 11.309 10.847 2.2048 -0.3399 -0.8152 2919TIP3 H265332 8.273 11.186 10.910 1.3289 1.3390 1.8021 2920TIP3 OH265333 10.754 7.005 10.791 0.0786 0.8252 0.0553 2920TIP3 H165334 10.673 7.047 10.820 -1.4258 -1.1544 -1.0676 2920TIP3 H265335 10.816 7.022 10.862 -1.9717 0.5053 2.0324 2921TIP3 OH265336 0.607 5.148 12.390 -0.0992 0.0150 0.1616 2921TIP3 H165337 0.567 5.228 12.357 0.9230 -0.3284 -2.0769 2921TIP3 H265338 0.619 5.093 12.313 3.7188 -0.3014 0.7739 2922TIP3 OH265339 3.551 3.388 12.724 -0.3231 0.2083 -0.0381 2922TIP3 H165340 3.578 3.298 12.742 -3.7870 -0.7181 1.2837 2922TIP3 H265341 3.597 3.440 12.790 0.6677 -0.7645 0.0722 2923TIP3 OH265342 9.318 10.719 9.032 0.7873 0.1102 0.4673 2923TIP3 H165343 9.316 10.804 9.074 1.3174 1.3578 -1.8224 2923TIP3 H265344 9.385 10.670 9.079 -0.4001 0.4622 2.6113 2924TIP3 OH265345 9.689 1.373 11.288 -0.5096 0.0158 0.6672 2924TIP3 H165346 9.594 1.364 11.290 -0.7346 2.0037 1.1640 2924TIP3 H265347 9.704 1.465 11.265 1.3725 -1.0796 -3.2790 2925TIP3 OH265348 11.540 1.442 9.632 -1.3340 -0.0410 0.0900 2925TIP3 H165349 11.582 1.362 9.602 0.7103 0.8671 0.3564 2925TIP3 H265350 11.533 1.433 9.727 0.8599 0.9075 0.3913 2926TIP3 OH265351 8.650 4.840 11.368 0.3633 -0.2727 0.3703 2926TIP3 H165352 8.579 4.896 11.401 -1.8291 -2.3460 -0.5031 2926TIP3 H265353 8.618 4.751 11.381 2.3295 -1.2829 -1.1812 2927TIP3 OH265354 0.777 9.465 10.248 0.1991 -0.3043 -0.0898 2927TIP3 H165355 0.754 9.400 10.314 -1.9112 -0.8324 -1.2577 2927TIP3 H265356 0.705 9.528 10.250 1.1301 0.8059 -0.4924 2928TIP3 OH265357 1.578 2.666 9.581 0.2302 -0.5207 0.0821 2928TIP3 H165358 1.530 2.747 9.563 -0.1944 -0.7017 0.3740 2928TIP3 H265359 1.661 2.695 9.619 -0.5484 -0.2469 1.6590 2929TIP3 OH265360 7.472 4.452 8.449 0.0329 0.3228 -0.2636 2929TIP3 H165361 7.508 4.482 8.532 -0.8516 1.9698 -0.4181 2929TIP3 H265362 7.448 4.533 8.403 -1.1368 -0.6008 -1.3653 2930TIP3 OH265363 7.751 2.548 1.484 0.2782 -0.5770 0.3061 2930TIP3 H165364 7.745 2.641 1.506 0.8850 -0.8893 1.8436 2930TIP3 H265365 7.718 2.502 1.561 0.6240 -1.6652 -0.1690 2931TIP3 OH265366 8.902 4.964 10.873 -0.3991 0.2997 0.5895 2931TIP3 H165367 8.844 5.038 10.890 -0.9020 -0.3104 1.6435 2931TIP3 H265368 8.949 4.950 10.955 0.2537 -0.0783 0.1699 2932TIP3 OH265369 3.893 8.226 11.795 0.2707 -0.4205 0.4950 2932TIP3 H165370 3.863 8.307 11.836 0.8921 1.3159 -2.2052 2932TIP3 H265371 3.812 8.177 11.778 -0.0747 -0.7023 2.6398 2933TIP3 OH265372 4.954 10.831 2.831 -0.0323 -0.6713 -0.3595 2933TIP3 H165373 4.959 10.907 2.773 2.7798 -0.9643 -0.6646 2933TIP3 H265374 5.031 10.778 2.808 -0.0298 -1.8985 2.1124 2934TIP3 OH265375 8.843 6.797 12.802 -0.0581 -0.8200 0.1134 2934TIP3 H165376 8.773 6.842 12.849 0.9676 -1.2336 2.1518 2934TIP3 H265377 8.917 6.800 12.861 2.3214 1.2383 -2.6864 2935TIP3 OH265378 0.705 1.541 8.559 -0.5479 0.8703 0.4752 2935TIP3 H165379 0.783 1.490 8.538 -0.0563 2.0104 -0.5850 2935TIP3 H265380 0.644 1.478 8.598 -0.1176 -0.6231 -1.1529 2936TIP3 OH265381 0.853 8.843 10.063 -0.1532 0.1486 0.2461 2936TIP3 H165382 0.784 8.850 9.996 -1.3001 0.7201 1.4278 2936TIP3 H265383 0.805 8.843 10.146 1.3699 2.7463 1.2247 2937TIP3 OH265384 1.714 8.484 10.229 0.1104 0.2191 -0.0252 2937TIP3 H165385 1.662 8.563 10.243 -0.2215 -0.3589 2.6096 2937TIP3 H265386 1.798 8.503 10.272 1.2270 0.2421 -2.1082 2938TIP3 OH265387 11.127 0.648 2.934 0.1112 -0.1884 0.2270 2938TIP3 H165388 11.061 0.697 2.983 0.3208 0.7648 -0.4191 2938TIP3 H265389 11.210 0.675 2.973 0.2432 0.1574 -0.2877 2939TIP3 OH265390 6.495 6.270 10.283 0.1248 0.3809 0.4870 2939TIP3 H165391 6.488 6.344 10.223 1.1519 -0.2011 -0.3877 2939TIP3 H265392 6.424 6.212 10.257 0.8868 -0.1254 -0.5920 2940TIP3 OH265393 2.134 7.577 3.544 0.9283 -0.2716 0.0811 2940TIP3 H165394 2.173 7.561 3.459 1.4013 -2.0604 0.5920 2940TIP3 H265395 2.159 7.666 3.566 -0.8026 0.9609 -2.4464 2941TIP3 OH265396 4.401 3.255 13.338 -0.3966 0.3445 0.3489 2941TIP3 H165397 4.332 3.208 13.384 -1.5806 -0.0102 -1.6452 2941TIP3 H265398 4.354 3.315 13.280 1.0332 1.6128 0.4634 2942TIP3 OH265399 10.157 9.774 12.957 0.3515 0.4642 -0.0746 2942TIP3 H165400 10.162 9.854 13.009 0.4482 -0.5413 1.5506 2942TIP3 H265401 10.232 9.779 12.898 0.9688 1.0963 0.7413 2943TIP3 OH265402 2.602 3.168 12.717 0.4744 0.0144 -0.1521 2943TIP3 H165403 2.542 3.127 12.655 -2.7969 3.8455 0.1059 2943TIP3 H265404 2.590 3.119 12.798 -0.4339 -0.7983 -0.7523 2944TIP3 OH265405 1.298 3.654 9.493 0.4024 -0.5546 0.1885 2944TIP3 H165406 1.365 3.664 9.425 1.6860 -0.9503 1.3402 2944TIP3 H265407 1.264 3.742 9.507 0.3522 -0.4153 -0.7185 2945TIP3 OH265408 9.390 2.436 9.311 0.4586 0.6464 -0.2191 2945TIP3 H165409 9.389 2.500 9.382 -2.9103 -1.3396 1.8059 2945TIP3 H265410 9.383 2.351 9.356 -0.8109 -0.7863 -2.8878 2946TIP3 OH265411 0.737 11.501 13.480 0.3814 -0.1824 0.2735 2946TIP3 H165412 0.715 11.411 13.453 -0.7576 0.5541 -1.4458 2946TIP3 H265413 0.789 11.536 13.408 -0.9317 1.1710 -0.0727 2947TIP3 OH265414 1.478 4.271 0.156 0.4186 0.1610 -0.8911 2947TIP3 H165415 1.525 4.195 0.192 -0.4390 -0.5990 -1.3168 2947TIP3 H265416 1.515 4.346 0.201 0.4068 -0.6333 0.4948 2948TIP3 OH265417 4.164 2.011 12.289 0.0752 0.1797 -0.1308 2948TIP3 H165418 4.151 2.062 12.209 -0.0514 1.9616 0.9738 2948TIP3 H265419 4.075 1.988 12.317 0.1453 -0.9598 -0.7938 2949TIP3 OH265420 7.214 6.977 13.395 0.6479 0.9717 0.4279 2949TIP3 H165421 7.188 6.900 13.344 1.6994 1.9029 -1.6195 2949TIP3 H265422 7.136 7.033 13.396 1.4570 2.4984 -3.2944 2950TIP3 OH265423 10.121 5.519 0.400 -0.1983 0.0480 0.0507 2950TIP3 H165424 10.205 5.502 0.359 0.2396 0.5094 0.7512 2950TIP3 H265425 10.113 5.614 0.402 -0.7986 0.0083 -0.1274 2951TIP3 OH265426 5.183 2.225 3.457 0.2435 0.1801 0.5514 2951TIP3 H165427 5.178 2.230 3.552 0.8455 -0.8855 0.6635 2951TIP3 H265428 5.117 2.160 3.432 -1.3256 1.8973 0.0236 2952TIP3 OH265429 4.814 2.891 11.140 -0.2680 -0.0386 -0.6589 2952TIP3 H165430 4.765 2.938 11.072 0.2476 0.2621 -0.8260 2952TIP3 H265431 4.867 2.828 11.092 -0.1070 -0.0132 -0.5154 2953TIP3 OH265432 8.068 5.178 0.655 -0.3687 -0.1788 0.1067 2953TIP3 H165433 8.051 5.101 0.600 0.9007 -1.6563 1.6691 2953TIP3 H265434 8.003 5.173 0.724 -0.1596 0.0419 0.3235 2954TIP3 OH265435 10.598 3.875 12.852 -0.6384 0.1140 0.3221 2954TIP3 H165436 10.505 3.855 12.853 -0.6470 0.1468 0.8214 2954TIP3 H265437 10.641 3.790 12.860 -0.6552 0.1848 1.3775 2955TIP3 OH265438 7.238 4.309 8.018 0.2518 0.4526 0.6134 2955TIP3 H165439 7.316 4.338 7.971 -0.1581 -0.2990 -0.6001 2955TIP3 H265440 7.269 4.286 8.105 0.9502 2.3774 0.9004 2956TIP3 OH265441 8.424 4.047 9.843 0.2394 -0.7806 -0.9661 2956TIP3 H165442 8.469 4.132 9.850 0.6387 -1.0369 -0.3253 2956TIP3 H265443 8.491 3.988 9.809 -0.1653 -0.7514 -1.8372 2957TIP3 OH265444 9.032 10.347 9.456 -0.3419 0.2803 0.2253 2957TIP3 H165445 9.108 10.405 9.462 -0.6748 0.8555 -0.8927 2957TIP3 H265446 9.051 10.276 9.518 1.7344 -0.2557 -0.9158 2958TIP3 OH265447 10.152 5.147 8.226 -0.1680 0.3300 0.0157 2958TIP3 H165448 10.216 5.076 8.233 -1.4712 -0.9489 -0.6680 2958TIP3 H265449 10.162 5.196 8.308 -0.6293 -1.8301 1.4364 2959TIP3 OH265450 4.562 3.981 10.891 0.2478 0.0740 0.3100 2959TIP3 H165451 4.587 4.073 10.888 0.6106 0.0646 1.8911 2959TIP3 H265452 4.472 3.982 10.923 0.5750 -0.1233 1.2914 2960TIP3 OH265453 9.189 3.580 12.607 -0.3781 -0.2607 -0.0127 2960TIP3 H165454 9.218 3.625 12.686 1.5147 0.3888 -1.0423 2960TIP3 H265455 9.206 3.488 12.625 -0.1446 -0.1399 0.4009 2961TIP3 OH265456 0.812 4.229 10.610 -0.0315 -0.1479 0.1490 2961TIP3 H165457 0.887 4.232 10.669 0.7545 -1.2739 -0.7467 2961TIP3 H265458 0.791 4.321 10.593 1.0439 0.1772 0.5264 2962TIP3 OH265459 3.169 6.526 1.717 -0.8988 0.2220 0.2707 2962TIP3 H165460 3.167 6.432 1.701 1.6493 -0.0265 0.9658 2962TIP3 H265461 3.255 6.554 1.687 -1.1192 2.1100 1.2231 2963TIP3 OH265462 6.243 0.828 1.891 -0.1537 0.0501 -0.4723 2963TIP3 H165463 6.220 0.905 1.839 -0.5229 0.9900 1.0236 2963TIP3 H265464 6.339 0.829 1.892 -0.1251 1.9867 1.5770 2964TIP3 OH265465 1.439 0.511 2.999 0.5325 0.0988 -0.4853 2964TIP3 H165466 1.442 0.607 2.996 -1.1983 0.1837 -0.5429 2964TIP3 H265467 1.526 0.483 2.970 1.7714 1.6593 1.5031 2965TIP3 OH265468 3.776 9.966 1.833 0.0658 0.7822 -0.0518 2965TIP3 H165469 3.751 9.948 1.743 -0.6563 1.6677 -0.0439 2965TIP3 H265470 3.695 9.958 1.884 0.4196 0.5151 0.4882 2966TIP3 OH265471 7.878 3.083 8.536 -0.0569 -0.3013 -0.1542 2966TIP3 H165472 7.930 3.003 8.532 -0.0174 -0.3025 0.3916 2966TIP3 H265473 7.827 3.082 8.454 0.2984 -0.6361 -0.3748 2967TIP3 OH265474 9.901 3.776 12.387 0.1961 0.0463 1.2530 2967TIP3 H165475 9.880 3.767 12.480 0.5418 -0.9158 1.2481 2967TIP3 H265476 9.996 3.772 12.382 0.1459 -0.8318 0.7756 2968TIP3 OH265477 7.331 2.382 12.715 0.7547 0.1498 0.5666 2968TIP3 H165478 7.304 2.473 12.724 0.2432 -0.1358 2.2528 2968TIP3 H265479 7.378 2.363 12.796 1.1428 -1.0053 0.0966 2969TIP3 OH265480 3.049 3.559 5.502 0.1685 -0.2734 0.0112 2969TIP3 H165481 3.074 3.478 5.545 -1.9629 -1.2818 -0.4927 2969TIP3 H265482 3.036 3.535 5.411 2.2102 1.2960 -0.7719 2970TIP3 OH265483 3.054 2.405 11.397 -0.1832 -0.3561 -0.0676 2970TIP3 H165484 3.009 2.489 11.396 0.4715 0.0335 1.1018 2970TIP3 H265485 2.994 2.346 11.442 -0.4257 -0.3972 -0.4363 2971TIP3 OH265486 0.809 0.418 9.265 -0.0905 -0.6274 0.0055 2971TIP3 H165487 0.832 0.491 9.207 -0.1157 -0.0153 0.7439 2971TIP3 H265488 0.872 0.424 9.337 0.3204 -1.7396 -0.2432 2972TIP3 OH265489 0.534 9.703 11.833 0.7603 0.6703 -0.7515 2972TIP3 H165490 0.487 9.634 11.880 0.1564 2.1336 0.9090 2972TIP3 H265491 0.469 9.742 11.775 1.3245 -0.6770 -2.3391 2973TIP3 OH265492 9.470 9.806 9.125 0.2723 0.2231 -0.2078 2973TIP3 H165493 9.386 9.832 9.086 -1.0950 -1.9867 1.0470 2973TIP3 H265494 9.523 9.775 9.051 0.4645 2.6173 -1.1674 2974TIP3 OH265495 4.472 1.039 11.881 0.5182 -0.2342 -0.6061 2974TIP3 H165496 4.493 1.003 11.795 -1.0714 1.1029 -1.6339 2974TIP3 H265497 4.387 1.000 11.904 0.6280 -0.1001 0.0700 2975TIP3 OH265498 3.596 11.555 9.234 -0.1737 0.4641 -0.1864 2975TIP3 H165499 3.645 11.627 9.275 -2.5692 1.3949 1.2255 2975TIP3 H265500 3.505 11.574 9.254 -0.9562 -2.6146 -0.4365 2976TIP3 OH265501 5.859 8.207 11.064 -0.6717 0.4584 -0.1301 2976TIP3 H165502 5.924 8.258 11.112 -0.3917 2.2154 -2.2350 2976TIP3 H265503 5.775 8.229 11.104 -0.2794 0.5574 0.6428 2977TIP3 OH265504 4.289 8.041 0.230 0.3605 0.6781 0.0198 2977TIP3 H165505 4.243 8.043 0.146 -0.3151 -3.2041 0.1006 2977TIP3 H265506 4.380 8.026 0.206 0.1491 -0.5623 -0.0894 2978TIP3 OH265507 3.061 3.394 0.371 -0.2162 0.8415 0.6808 2978TIP3 H165508 3.150 3.358 0.373 -0.4157 0.2549 -0.1773 2978TIP3 H265509 3.073 3.488 0.364 0.3405 0.7901 0.9275 2979TIP3 OH265510 0.288 1.432 11.750 0.1319 -0.5542 0.4240 2979TIP3 H165511 0.254 1.482 11.676 3.1248 2.0153 0.6080 2979TIP3 H265512 0.258 1.479 11.827 -1.2925 -2.0843 0.8599 2980TIP3 OH265513 8.940 2.069 11.449 -0.1015 0.2554 0.3832 2980TIP3 H165514 8.876 2.046 11.516 -1.1524 0.0155 -0.6796 2980TIP3 H265515 8.957 2.162 11.464 -1.3849 0.5498 0.1318 2981TIP3 OH265516 0.512 10.488 13.285 -0.0386 -0.4017 0.1061 2981TIP3 H165517 0.427 10.530 13.299 -0.9283 -1.7516 -0.9470 2981TIP3 H265518 0.501 10.441 13.202 1.9288 -0.1551 -0.3338 2982TIP3 OH265519 1.541 2.043 2.066 0.5151 0.3037 0.4675 2982TIP3 H165520 1.605 2.113 2.082 0.8454 0.1844 -0.3083 2982TIP3 H265521 1.456 2.086 2.075 0.7161 0.9970 -0.7742 2983TIP3 OH265522 0.934 1.071 11.545 0.3815 -0.0251 -0.7582 2983TIP3 H165523 0.937 1.094 11.452 0.6883 0.8992 -0.5330 2983TIP3 H265524 0.851 1.024 11.555 -0.1377 0.7371 -1.3112 2984TIP3 OH265525 7.068 3.267 9.259 -0.2278 -0.5179 -0.7545 2984TIP3 H165526 6.984 3.243 9.219 -0.3194 2.0450 -2.2711 2984TIP3 H265527 7.124 3.291 9.185 -0.0146 3.2573 0.4343 2985TIP3 OH265528 3.479 4.182 12.463 0.2882 0.5642 -0.0455 2985TIP3 H165529 3.520 4.104 12.501 -2.7786 -3.0770 -3.2750 2985TIP3 H265530 3.424 4.216 12.534 2.3576 0.4372 1.7257 2986TIP3 OH265531 10.492 10.191 10.944 0.6231 -0.0557 -0.0277 2986TIP3 H165532 10.397 10.188 10.950 0.7180 -0.5254 2.4437 2986TIP3 H265533 10.512 10.279 10.912 -0.6302 0.9109 1.6750 2987TIP3 OH265534 8.709 9.072 1.226 -0.4658 -0.2271 0.0302 2987TIP3 H165535 8.650 9.100 1.156 -1.6158 -0.0535 1.0524 2987TIP3 H265536 8.713 8.976 1.217 -1.9593 -0.3770 0.7543 2988TIP3 OH265537 9.517 1.501 10.941 0.0876 0.0094 -0.4395 2988TIP3 H165538 9.542 1.491 10.849 1.1596 -0.3411 -0.1291 2988TIP3 H265539 9.475 1.418 10.964 1.0075 -0.4198 -0.2673 2989TIP3 OH265540 9.307 7.967 12.538 -0.0765 0.4136 0.1689 2989TIP3 H165541 9.372 7.940 12.474 -0.5829 0.0983 -0.2156 2989TIP3 H265542 9.329 8.058 12.557 0.5798 0.2596 0.1709 2990TIP3 OH265543 9.635 3.152 8.481 -0.4019 -0.4939 0.5723 2990TIP3 H165544 9.619 3.067 8.522 0.1677 -1.4352 -1.0923 2990TIP3 H265545 9.719 3.181 8.516 1.5423 -2.6533 -1.9505 2991TIP3 OH265546 6.043 10.172 4.465 -0.0671 -0.0610 0.4778 2991TIP3 H165547 6.011 10.109 4.530 0.5407 -1.6654 -0.7158 2991TIP3 H265548 5.978 10.169 4.395 2.0281 -2.6797 -1.5618 2992TIP3 OH265549 9.900 7.683 9.918 0.4534 0.1744 0.1046 2992TIP3 H165550 9.889 7.591 9.940 0.9803 0.1365 0.2256 2992TIP3 H265551 9.988 7.688 9.880 0.9325 0.8387 1.2513 2993TIP3 OH265552 11.475 7.033 12.111 -0.4173 0.6957 0.4218 2993TIP3 H165553 11.505 7.021 12.021 -0.3442 0.1168 0.5175 2993TIP3 H265554 11.384 7.002 12.111 -0.3573 0.5154 0.5880 2994TIP3 OH265555 3.823 4.456 13.140 -0.0833 0.3893 -0.3289 2994TIP3 H165556 3.902 4.402 13.146 1.0759 1.8169 -1.9637 2994TIP3 H265557 3.854 4.545 13.127 -1.9748 1.1997 0.2497 2995TIP3 OH265558 4.252 3.648 9.959 0.0637 0.5930 0.0594 2995TIP3 H165559 4.193 3.694 10.019 -0.5630 -1.2086 0.8826 2995TIP3 H265560 4.194 3.592 9.907 0.8733 0.1444 -0.3744 2996TIP3 OH265561 2.085 1.386 11.136 0.8657 -0.6528 -0.2173 2996TIP3 H165562 2.054 1.370 11.047 0.9569 1.5629 -0.7003 2996TIP3 H265563 2.005 1.405 11.186 0.8164 -1.8671 0.2156 2997TIP3 OH265564 8.990 1.340 9.024 -0.3787 0.1754 -0.5974 2997TIP3 H165565 9.050 1.346 8.949 -1.3936 2.0427 -1.3130 2997TIP3 H265566 9.036 1.284 9.087 1.8712 1.1076 -1.3324 2998TIP3 OH265567 10.199 4.588 8.943 0.2643 -0.3605 -0.3669 2998TIP3 H165568 10.293 4.605 8.929 0.1744 -0.0762 -0.6292 2998TIP3 H265569 10.155 4.644 8.879 -0.1155 0.1492 0.3309 2999TIP3 OH265570 1.600 2.540 13.329 -0.5199 0.2046 0.7622 2999TIP3 H165571 1.550 2.462 13.355 0.4292 -0.0539 1.9034 2999TIP3 H265572 1.547 2.614 13.360 -1.0499 -0.0000 0.3634 3000TIP3 OH265573 5.673 10.405 0.625 -0.7648 0.2822 0.0612 3000TIP3 H165574 5.598 10.430 0.571 -0.7165 0.3472 0.0240 3000TIP3 H265575 5.635 10.373 0.706 -0.8133 0.7047 0.2032 3001TIP3 OH265576 10.197 0.017 9.349 0.4476 -0.2875 -0.3117 3001TIP3 H165577 10.247 0.088 9.310 -0.8440 -0.1596 -1.8417 3001TIP3 H265578 10.208 0.028 9.444 0.4421 1.8037 -0.5252 3002TIP3 OH265579 0.654 1.205 12.010 0.0271 -0.7119 0.4904 3002TIP3 H165580 0.654 1.271 12.080 -0.4692 0.1162 -0.2642 3002TIP3 H265581 0.713 1.137 12.042 0.3911 -0.0063 1.3957 3003TIP3 OH265582 1.087 4.205 1.807 -0.2515 -0.0957 0.3032 3003TIP3 H165583 1.124 4.269 1.747 1.5843 -0.3318 1.1410 3003TIP3 H265584 1.005 4.178 1.765 1.1094 -0.5096 -2.2839 3004TIP3 OH265585 8.177 1.944 1.537 -0.1775 0.2698 -0.4395 3004TIP3 H165586 8.110 1.985 1.483 0.2268 0.8718 -0.4946 3004TIP3 H265587 8.133 1.869 1.578 -1.2482 1.4011 0.5453 3005TIP3 OH265588 2.104 2.721 9.757 -0.6200 -0.0894 -0.3594 3005TIP3 H165589 2.183 2.681 9.722 -0.5131 0.3213 -0.5927 3005TIP3 H265590 2.134 2.773 9.831 -0.5297 0.7930 -0.9922 3006TIP3 OH265591 2.015 10.421 0.378 0.2747 -0.0885 0.4381 3006TIP3 H165592 1.951 10.450 0.313 -2.5641 -1.2420 2.5246 3006TIP3 H265593 2.000 10.478 0.453 2.3681 0.1565 0.7265 3007TIP3 OH265594 8.736 2.973 11.070 0.1390 -0.3338 0.3607 3007TIP3 H165595 8.732 3.056 11.022 1.0833 -1.5126 -1.9292 3007TIP3 H265596 8.818 2.978 11.119 -0.3578 0.4969 1.1553 3008TIP3 OH265597 4.711 7.348 0.358 -0.3632 -0.4090 0.5947 3008TIP3 H165598 4.678 7.260 0.336 -1.8010 0.1570 0.3766 3008TIP3 H265599 4.677 7.404 0.288 3.0166 -0.0993 -0.9794 3009TIP3 OH265600 0.559 2.415 9.538 0.0619 0.0909 0.4785 3009TIP3 H165601 0.473 2.456 9.533 -0.3405 -0.5553 1.7346 3009TIP3 H265602 0.618 2.485 9.566 0.1749 0.7979 -1.3803 3010TIP3 OH265603 8.224 2.391 9.925 0.7516 0.1186 0.3062 3010TIP3 H165604 8.209 2.359 9.837 -1.2988 0.9396 0.2880 3010TIP3 H265605 8.142 2.373 9.972 1.1097 1.3309 1.4971 3011TIP3 OH265606 11.618 3.534 8.299 -0.9093 -0.0868 0.2292 3011TIP3 H165607 11.603 3.469 8.229 1.1248 -0.9538 0.5296 3011TIP3 H265608 11.633 3.481 8.377 0.8212 0.7215 0.4818 3012TIP3 OH265609 0.859 1.777 8.753 0.3088 0.2856 0.4684 3012TIP3 H165610 0.927 1.757 8.688 0.5070 -0.9557 1.0264 3012TIP3 H265611 0.877 1.867 8.779 1.8662 -0.0600 0.7235 3013TIP3 OH265612 10.014 5.460 0.022 -0.4756 -0.5678 0.0914 3013TIP3 H165613 10.109 5.465 0.026 -0.4034 -1.7312 0.2009 3013TIP3 H265614 9.983 5.514 0.095 -0.0322 2.5006 -1.8076 3014TIP3 OH265615 7.913 10.729 8.881 -0.0778 0.1959 -0.1431 3014TIP3 H165616 7.926 10.654 8.940 0.5678 0.9450 0.6957 3014TIP3 H265617 7.907 10.689 8.794 -0.1485 -0.8625 0.3234 3015TIP3 OH265618 11.641 6.858 9.575 -0.6554 0.1011 0.2980 3015TIP3 H165619 11.577 6.864 9.504 -0.2854 1.0663 0.0369 3015TIP3 H265620 11.596 6.897 9.650 -0.4144 0.6686 0.1461 3016TIP3 OH265621 5.145 2.491 1.855 0.5386 -0.0672 -0.4506 3016TIP3 H165622 5.091 2.512 1.931 -0.3244 -1.6329 -0.6103 3016TIP3 H265623 5.150 2.574 1.807 -2.5366 -0.0313 -0.9245 3017TIP3 OH265624 4.118 9.535 12.691 0.4571 -0.2158 0.1029 3017TIP3 H165625 4.114 9.580 12.606 1.0471 -1.1229 -0.4185 3017TIP3 H265626 4.071 9.453 12.677 -0.3541 0.0936 0.9671 3018TIP3 OH265627 4.538 2.603 12.184 0.2158 0.7114 -0.3491 3018TIP3 H165628 4.613 2.626 12.239 1.2375 0.2868 -1.5184 3018TIP3 H265629 4.523 2.681 12.130 1.1303 0.1256 -1.5120 3019TIP3 OH265630 4.199 0.003 9.836 0.2005 -0.4126 0.5301 3019TIP3 H165631 4.245 -0.077 9.860 -0.5847 -0.5747 1.5534 3019TIP3 H265632 4.258 0.074 9.863 -0.9172 -0.5629 3.6968 3020TIP3 OH265633 0.731 4.275 3.081 0.0766 0.1067 0.4600 3020TIP3 H165634 0.656 4.323 3.117 -0.3673 0.0213 -0.3230 3020TIP3 H265635 0.694 4.191 3.054 -0.0022 0.8233 -1.8227 3021TIP3 OH265636 6.282 1.181 1.969 0.6088 0.0683 0.1186 3021TIP3 H165637 6.282 1.180 2.065 -0.3119 2.4804 0.1990 3021TIP3 H265638 6.203 1.133 1.944 0.9178 -0.6756 0.5272 3022TIP3 OH265639 10.828 5.890 8.882 0.5102 -0.1024 -0.0616 3022TIP3 H165640 10.762 5.937 8.833 2.3452 0.7714 -1.8370 3022TIP3 H265641 10.898 5.954 8.897 -0.0699 -0.1576 4.2182 3023TIP3 OH265642 2.370 4.136 9.737 0.0394 -0.0897 -0.0295 3023TIP3 H165643 2.393 4.225 9.764 -0.5462 -0.3942 1.5723 3023TIP3 H265644 2.335 4.095 9.816 -0.8789 -1.3566 -1.0443 3024TIP3 OH265645 3.336 11.120 9.366 -0.1783 0.2568 0.5628 3024TIP3 H165646 3.364 11.066 9.439 -0.2126 0.4794 0.7401 3024TIP3 H265647 3.380 11.204 9.379 0.1258 0.1721 0.1159 3025TIP3 OH265648 11.065 11.321 13.451 0.2728 0.4471 -0.5437 3025TIP3 H165649 11.108 11.236 13.438 1.4485 1.0415 -0.6925 3025TIP3 H265650 11.072 11.364 13.365 -0.4117 0.6538 -0.4987 3026TIP3 OH265651 7.633 4.038 1.547 -0.2297 -0.1020 -0.2630 3026TIP3 H165652 7.668 3.954 1.579 2.6239 0.3294 -1.9013 3026TIP3 H265653 7.584 4.073 1.621 -0.6830 -2.7322 0.8158 3027TIP3 OH265654 4.240 11.291 9.560 0.1054 -0.0875 0.6814 3027TIP3 H165655 4.177 11.264 9.628 0.5205 0.1355 1.1597 3027TIP3 H265656 4.257 11.383 9.578 0.2011 -0.0184 0.2528 3028TIP3 OH265657 1.001 5.120 0.155 0.6267 -0.6037 -0.1898 3028TIP3 H165658 0.999 5.039 0.206 0.9891 0.2933 1.3106 3028TIP3 H265659 0.994 5.190 0.220 -3.1449 0.5961 -1.6092 3029TIP3 OH265660 5.731 2.035 12.242 -0.4547 -0.4459 0.1483 3029TIP3 H165661 5.657 2.001 12.192 -0.1481 0.0263 -0.6472 3029TIP3 H265662 5.792 1.961 12.248 -0.4295 -0.4596 -0.2984 3030TIP3 OH265663 8.801 3.534 2.742 -0.0755 -0.1043 -0.4177 3030TIP3 H165664 8.837 3.520 2.654 -1.6506 -0.3790 -1.0498 3030TIP3 H265665 8.766 3.623 2.741 -1.9100 -0.7775 -0.7862 3031TIP3 OH265666 10.134 9.388 9.043 0.3595 -0.2471 -0.2755 3031TIP3 H165667 10.205 9.446 9.016 -1.3849 1.1585 -2.1715 3031TIP3 H265668 10.124 9.326 8.971 -0.6234 -0.1485 -0.2321 3032TIP3 OH265669 7.407 2.123 13.425 -0.1756 -0.4770 0.0514 3032TIP3 H165670 7.418 2.032 13.452 -0.1143 -0.0457 1.5397 3032TIP3 H265671 7.353 2.118 13.346 -0.2744 -1.7940 0.1855 3033TIP3 OH265672 10.942 1.077 11.305 0.1916 0.3230 -0.2977 3033TIP3 H165673 11.034 1.084 11.279 -0.1990 0.4644 -1.7542 3033TIP3 H265674 10.925 1.158 11.354 1.2452 -0.4552 1.4546 3034TIP3 OH265675 5.611 7.968 11.502 1.2299 -0.2162 -0.1402 3034TIP3 H165676 5.566 8.033 11.555 -1.1247 -0.5733 -1.5677 3034TIP3 H265677 5.622 7.893 11.560 1.5053 0.4623 0.7090 3035TIP3 OH265678 1.969 7.063 12.342 0.2585 0.3486 -0.1089 3035TIP3 H165679 1.911 6.990 12.363 0.9833 -0.2810 -0.2545 3035TIP3 H265680 2.057 7.024 12.338 0.8961 1.5377 1.4878 3036TIP3 OH265681 6.417 9.089 11.269 0.1281 0.4758 -0.1757 3036TIP3 H165682 6.400 9.126 11.355 1.4636 2.3118 -0.6415 3036TIP3 H265683 6.371 9.146 11.208 0.1330 -0.1281 -0.7597 3037TIP3 OH265684 3.435 6.362 13.013 0.3275 -0.0198 0.1993 3037TIP3 H165685 3.515 6.398 13.050 1.1617 0.3615 -1.8366 3037TIP3 H265686 3.369 6.429 13.029 0.3522 -0.3931 2.0103 3038TIP3 OH265687 6.922 0.546 11.764 -0.3159 -0.7988 -0.8630 3038TIP3 H165688 6.853 0.502 11.813 -0.4449 0.0896 -0.2277 3038TIP3 H265689 6.884 0.630 11.737 0.0311 -0.9185 -1.7760 3039TIP3 OH265690 7.665 1.964 3.365 -0.1011 -0.2096 -0.0060 3039TIP3 H165691 7.757 1.987 3.375 0.0532 -0.7831 -0.0806 3039TIP3 H265692 7.633 2.022 3.296 0.3260 -0.3400 -0.3159 3040TIP3 OH265693 8.069 7.278 9.965 0.2281 0.5978 -0.4133 3040TIP3 H165694 8.036 7.188 9.965 0.3069 0.5565 -1.8093 3040TIP3 H265695 8.157 7.271 10.000 -0.2028 0.3135 0.6573 3041TIP3 OH265696 7.967 1.114 12.188 -0.1173 -0.6355 -0.1053 3041TIP3 H165697 8.009 1.122 12.102 -0.3999 0.5885 -0.1530 3041TIP3 H265698 8.034 1.139 12.251 -0.1781 -0.6567 -0.0310 3042TIP3 OH265699 1.187 9.166 11.738 0.3247 -0.3983 -0.5615 3042TIP3 H165700 1.124 9.162 11.667 0.0717 1.6259 -0.5004 3042TIP3 H265701 1.257 9.223 11.705 1.6698 -1.7938 -0.2584 3043TIP3 OH265702 1.880 4.702 12.579 -0.8102 0.6595 0.1405 3043TIP3 H165703 1.958 4.727 12.629 0.9605 0.1416 -2.1456 3043TIP3 H265704 1.858 4.781 12.530 0.1063 0.0387 -1.3556 3044TIP3 OH265705 3.108 10.882 13.103 0.0134 -0.1035 0.2085 3044TIP3 H165706 3.182 10.910 13.157 0.4637 0.9634 -0.9158 3044TIP3 H265707 3.031 10.897 13.158 0.6424 -2.9146 2.0968 3045TIP3 OH265708 0.807 3.051 12.740 0.1712 0.3028 -0.2662 3045TIP3 H165709 0.800 2.979 12.803 -2.1559 0.0380 -0.7355 3045TIP3 H265710 0.831 3.008 12.657 1.7056 0.4698 0.0604 3046TIP3 OH265711 9.908 5.574 4.127 -0.2093 -0.1793 0.5066 3046TIP3 H165712 9.921 5.631 4.202 0.6078 0.1071 0.1588 3046TIP3 H265713 9.940 5.625 4.052 -1.4554 -0.2748 -0.1052 3047TIP3 OH265714 10.411 5.122 2.484 0.0785 -0.0742 0.4936 3047TIP3 H165715 10.492 5.074 2.502 0.1807 -1.6852 -3.3232 3047TIP3 H265716 10.440 5.197 2.431 -0.7835 -0.0866 -0.0069 3048TIP3 OH265717 7.413 9.401 0.174 0.0295 0.4905 -0.5786 3048TIP3 H165718 7.384 9.472 0.232 1.8371 0.9056 -0.1261 3048TIP3 H265719 7.503 9.383 0.201 -0.6878 -2.7808 0.0949 3049TIP3 OH265720 10.686 0.431 8.512 0.4377 -0.6405 -0.1736 3049TIP3 H165721 10.647 0.511 8.548 -1.0512 -1.2322 -0.3786 3049TIP3 H265722 10.775 0.456 8.488 0.3507 0.6661 0.7524 3050TIP3 OH265723 6.165 4.920 2.938 0.0548 -0.3488 -0.0137 3050TIP3 H165724 6.193 4.865 3.012 -1.9670 -0.5164 0.6974 3050TIP3 H265725 6.241 4.974 2.919 2.1780 -3.3096 -0.7448 3051TIP3 OH265726 10.544 0.300 12.176 -0.1278 -0.4158 -0.4488 3051TIP3 H165727 10.520 0.266 12.090 0.4906 -1.4056 -0.2385 3051TIP3 H265728 10.460 0.325 12.216 -0.6084 -1.6976 -0.6128 3052TIP3 OH265729 0.192 1.953 10.043 -0.1403 -0.1168 -0.3314 3052TIP3 H165730 0.128 2.024 10.036 0.4343 0.3117 -1.3784 3052TIP3 H265731 0.270 1.986 9.998 0.4050 -1.1088 -0.1387 3053TIP3 OH265732 2.940 3.737 9.724 -0.1930 0.5688 -0.1377 3053TIP3 H165733 2.933 3.741 9.629 -1.0955 -0.1656 -0.1204 3053TIP3 H265734 2.882 3.665 9.749 -1.9384 2.3232 1.1693 3054TIP3 OH265735 10.953 11.535 9.284 -0.1250 0.7567 -0.0937 3054TIP3 H165736 11.039 11.567 9.311 0.3807 -1.0156 0.5051 3054TIP3 H265737 10.962 11.518 9.190 0.2258 0.4312 -0.0025 3055TIP3 OH265738 5.932 2.149 10.247 -0.1511 0.1286 0.2416 3055TIP3 H165739 5.984 2.230 10.250 0.3441 -0.1635 -0.2797 3055TIP3 H265740 5.841 2.179 10.243 0.0525 0.6701 -0.4771 3056TIP3 OH265741 3.008 0.617 10.910 0.1116 -0.1656 0.0222 3056TIP3 H165742 3.041 0.705 10.892 0.7057 -0.3420 0.2138 3056TIP3 H265743 3.005 0.575 10.824 0.7601 -0.2674 0.0418 3057TIP3 OH265744 1.399 7.803 0.562 0.2029 0.4236 -0.0790 3057TIP3 H165745 1.387 7.848 0.478 0.6539 -0.5255 -0.6708 3057TIP3 H265746 1.338 7.730 0.559 0.1712 0.4230 0.4615 3058TIP3 OH265747 6.225 1.314 12.953 0.9331 0.2536 -0.1589 3058TIP3 H165748 6.184 1.232 12.980 1.1647 0.4405 0.7909 3058TIP3 H265749 6.316 1.305 12.981 1.0679 0.6554 -0.4596 3059TIP3 OH265750 10.142 0.705 2.048 0.7013 -0.0574 0.4192 3059TIP3 H165751 10.103 0.724 2.133 0.1575 -2.1907 0.6866 3059TIP3 H265752 10.237 0.713 2.062 0.5685 0.7165 0.9172 3060TIP3 OH265753 2.210 2.869 1.278 -0.0915 0.2247 -0.4829 3060TIP3 H165754 2.255 2.879 1.194 0.1014 0.1522 -0.3875 3060TIP3 H265755 2.280 2.870 1.343 -0.1532 -0.6782 -0.3907 3061TIP3 OH265756 3.762 7.561 11.669 0.2231 0.4036 -0.0340 3061TIP3 H165757 3.776 7.614 11.747 0.1129 -0.7469 0.7971 3061TIP3 H265758 3.850 7.537 11.641 0.2421 0.3809 0.0450 3062TIP3 OH265759 7.530 10.972 2.027 0.1685 -0.4868 0.8974 3062TIP3 H165760 7.589 10.900 2.049 1.9981 0.5380 -0.3983 3062TIP3 H265761 7.468 10.934 1.965 1.1307 -0.9537 0.1960 3063TIP3 OH265762 0.771 4.385 9.399 0.0915 0.4793 -0.2131 3063TIP3 H165763 0.820 4.347 9.472 0.9490 0.6751 -0.6665 3063TIP3 H265764 0.782 4.480 9.409 1.7153 0.4930 -1.5416 3064TIP3 OH265765 1.567 6.476 11.353 -0.4825 -0.3132 -0.4365 3064TIP3 H165766 1.634 6.480 11.285 0.5922 -0.5390 0.5759 3064TIP3 H265767 1.614 6.449 11.431 -1.0669 2.7977 1.1641 3065TIP3 OH265768 4.814 7.538 1.067 -0.4919 0.5244 0.1383 3065TIP3 H165769 4.874 7.498 1.130 0.5961 0.9094 -0.6184 3065TIP3 H265770 4.782 7.464 1.015 1.5782 0.5706 -1.3125 3066TIP3 OH265771 3.707 5.491 9.138 -0.0022 0.3077 0.2781 3066TIP3 H165772 3.784 5.533 9.177 0.3121 -1.2731 1.4382 3066TIP3 H265773 3.724 5.494 9.044 0.5335 1.7304 0.3941 3067TIP3 OH265774 5.584 6.137 9.994 -0.2883 -0.0660 0.6678 3067TIP3 H165775 5.522 6.113 10.063 -0.5034 -0.0484 0.4802 3067TIP3 H265776 5.633 6.211 10.031 0.7909 -1.1459 1.4987 3068TIP3 OH265777 8.536 9.771 8.916 -0.0162 0.2401 -0.4463 3068TIP3 H165778 8.458 9.793 8.865 -1.1827 -1.1037 0.6472 3068TIP3 H265779 8.566 9.688 8.879 -1.0767 -0.9279 1.1688 3069TIP3 OH265780 7.799 10.028 11.652 -0.3489 -0.3827 0.5202 3069TIP3 H165781 7.787 10.123 11.647 1.4555 -0.0826 1.2529 3069TIP3 H265782 7.794 9.999 11.561 -0.9809 0.4036 0.2892 3070TIP3 OH265783 0.348 4.407 0.318 -0.2261 -0.0558 0.4280 3070TIP3 H165784 0.417 4.350 0.354 0.5055 0.3735 -0.2587 3070TIP3 H265785 0.386 4.441 0.236 -0.9273 0.8624 0.4759 3071TIP3 OH265786 1.820 10.034 10.464 -0.3753 0.0234 -0.9330 3071TIP3 H165787 1.734 10.076 10.465 -1.0785 -1.3533 -0.8781 3071TIP3 H265788 1.837 10.013 10.556 0.0575 0.3668 -0.9328 3072TIP3 OH265789 9.155 1.891 9.659 -0.6597 0.3821 0.2910 3072TIP3 H165790 9.175 1.818 9.718 -0.7393 -0.3849 -0.6166 3072TIP3 H265791 9.068 1.871 9.624 -1.5694 1.9281 1.5349 3073TIP3 OH265792 9.407 4.462 12.026 0.3469 0.3457 0.2532 3073TIP3 H165793 9.503 4.460 12.024 0.4563 2.3388 0.8845 3073TIP3 H265794 9.384 4.409 12.102 0.9096 -0.5194 -0.1634 3074TIP3 OH265795 9.355 10.217 4.087 0.5812 -0.6475 0.5782 3074TIP3 H165796 9.399 10.302 4.092 -2.0272 0.8974 -0.6130 3074TIP3 H265797 9.415 10.161 4.039 1.5552 1.1418 -0.3920 3075TIP3 OH265798 7.449 10.876 9.353 -0.8204 -0.1079 -0.4804 3075TIP3 H165799 7.404 10.867 9.269 -0.5272 1.0165 -0.7766 3075TIP3 H265800 7.380 10.897 9.415 -1.0291 -0.8649 -0.4536 3076TIP3 OH265801 10.840 10.570 8.929 0.4512 -0.3552 -0.2160 3076TIP3 H165802 10.921 10.618 8.910 0.6890 -0.7354 -0.1693 3076TIP3 H265803 10.773 10.617 8.880 0.5693 0.4031 0.3193 3077TIP3 OH265804 6.057 11.096 11.526 0.0545 0.2103 0.1855 3077TIP3 H165805 5.993 11.126 11.462 -0.9520 0.5820 1.3102 3077TIP3 H265806 6.121 11.166 11.530 1.7487 -1.0739 -2.4594 3078TIP3 OH265807 10.973 2.465 9.716 0.2491 -0.0561 0.2765 3078TIP3 H165808 10.883 2.440 9.695 0.8031 -0.9934 -1.1093 3078TIP3 H265809 10.986 2.433 9.805 -0.6057 -0.4246 0.2804 3079TIP3 OH265810 9.566 1.422 8.274 -0.1413 0.6401 0.2237 3079TIP3 H165811 9.497 1.474 8.233 0.9044 2.8388 1.0985 3079TIP3 H265812 9.633 1.486 8.300 2.6361 -1.4263 -1.2621 3080TIP3 OH265813 11.469 0.103 8.951 -0.3387 -0.3788 0.6944 3080TIP3 H165814 11.564 0.113 8.960 -0.0191 0.6286 -2.4949 3080TIP3 H265815 11.458 0.026 8.895 -1.4845 -0.9581 1.6585 3081TIP3 OH265816 7.811 3.100 3.088 -0.1870 0.1122 0.1913 3081TIP3 H165817 7.839 3.112 3.178 -0.8413 -1.4560 0.6479 3081TIP3 H265818 7.715 3.109 3.091 -0.2451 -0.2903 -0.2557 3082TIP3 OH265819 8.003 7.313 10.432 0.1483 0.4401 -0.5043 3082TIP3 H165820 7.924 7.364 10.451 -0.8575 -1.3900 0.5756 3082TIP3 H265821 8.047 7.362 10.362 -2.9603 0.5570 -2.6188 3083TIP3 OH265822 10.348 8.954 11.357 -0.3126 0.8909 -0.0369 3083TIP3 H165823 10.295 8.921 11.430 -0.3439 0.5155 -0.2314 3083TIP3 H265824 10.437 8.959 11.393 -0.2575 0.3270 -0.0927 3084TIP3 OH265825 7.247 0.768 0.696 0.1886 0.1896 -0.0350 3084TIP3 H165826 7.184 0.698 0.716 -1.3197 0.8774 -2.0296 3084TIP3 H265827 7.297 0.735 0.621 2.0331 -0.1786 1.2775 3085TIP3 OH265828 5.897 11.274 8.262 -0.0332 0.1189 0.1445 3085TIP3 H165829 5.805 11.259 8.285 0.3798 -0.9242 1.2100 3085TIP3 H265830 5.944 11.266 8.345 1.0498 0.4364 -0.4219 3086TIP3 OH265831 8.833 0.776 0.646 0.3057 0.0421 0.5127 3086TIP3 H165832 8.872 0.861 0.666 -0.5870 0.1222 2.0925 3086TIP3 H265833 8.757 0.770 0.704 -0.1140 -1.5010 -0.1328 3087TIP3 OH265834 8.001 2.863 12.392 -0.1310 -0.3216 -0.0932 3087TIP3 H165835 7.949 2.906 12.459 1.1531 1.5237 -0.1991 3087TIP3 H265836 7.939 2.806 12.346 -1.1421 -1.3391 2.3220 3088TIP3 OH265837 0.633 0.650 11.325 -0.1245 0.0027 0.5805 3088TIP3 H165838 0.642 0.708 11.249 -0.3544 -2.7297 -1.7284 3088TIP3 H265839 0.540 0.625 11.325 -0.5449 1.2609 2.9269 3089TIP3 OH265840 9.225 5.763 8.967 -0.0359 -0.1239 0.1146 3089TIP3 H165841 9.237 5.730 8.878 -1.1346 -0.0310 -0.0839 3089TIP3 H265842 9.307 5.808 8.987 0.1346 0.0677 -0.9407 3090TIP3 OH265843 11.470 9.583 9.258 -0.4227 -0.1820 0.3585 3090TIP3 H165844 11.390 9.630 9.233 -0.2575 0.4882 1.0404 3090TIP3 H265845 11.539 9.649 9.254 -0.3144 -0.1415 2.0999 3091TIP3 OH265846 5.571 8.047 12.566 -0.2867 0.4112 -0.5896 3091TIP3 H165847 5.494 8.104 12.568 -0.3540 0.3002 0.0628 3091TIP3 H265848 5.638 8.096 12.614 -0.0985 0.2936 -0.7338 3092TIP3 OH265849 7.695 5.690 8.586 -0.2477 0.3521 -0.2049 3092TIP3 H165850 7.613 5.731 8.611 -1.3048 -0.7668 -1.6634 3092TIP3 H265851 7.671 5.600 8.564 1.5563 -0.3108 0.3686 3093TIP3 OH265852 6.276 0.347 10.594 -0.0772 -0.2911 -0.1236 3093TIP3 H165853 6.243 0.419 10.540 -0.2369 0.5486 1.0727 3093TIP3 H265854 6.364 0.330 10.559 -0.3386 -0.0633 -0.9218 3094TIP3 OH265855 4.029 9.282 0.077 0.0658 0.1276 0.4987 3094TIP3 H165856 3.934 9.266 0.083 0.3132 -0.8400 3.2067 3094TIP3 H265857 4.049 9.337 0.152 1.6454 0.6429 -0.2447 3095TIP3 OH265858 6.787 2.028 0.539 0.3431 0.4187 0.0888 3095TIP3 H165859 6.702 2.015 0.498 0.3847 0.0134 0.1326 3095TIP3 H265860 6.850 2.015 0.467 0.4045 -0.0514 0.2247 3096TIP3 OH265861 10.339 2.493 9.053 -0.1566 -0.2275 -0.1942 3096TIP3 H165862 10.370 2.464 8.967 -0.1833 2.7329 -1.3255 3096TIP3 H265863 10.418 2.497 9.106 0.2059 -0.0996 -0.7271 3097TIP3 OH265864 9.499 4.334 11.519 0.7846 0.1526 0.4819 3097TIP3 H165865 9.482 4.270 11.450 -1.1774 1.1666 -0.0447 3097TIP3 H265866 9.509 4.280 11.598 -1.7613 -0.8391 0.2317 3098TIP3 OH265867 1.119 0.095 9.824 -0.0963 -0.3852 -0.1597 3098TIP3 H165868 1.071 0.014 9.840 -0.6101 -0.1052 -0.2593 3098TIP3 H265869 1.186 0.096 9.892 -1.7378 0.3831 1.5662 3099TIP3 OH265870 9.976 2.289 9.931 0.3465 -0.3758 0.4711 3099TIP3 H165871 9.909 2.324 9.990 0.0275 -0.4228 0.1450 3099TIP3 H265872 10.058 2.328 9.961 0.2854 -0.8695 1.3265 3100TIP3 OH265873 7.302 1.644 12.388 -0.2253 -0.3153 0.8281 3100TIP3 H165874 7.345 1.596 12.318 0.8961 0.5289 0.9051 3100TIP3 H265875 7.374 1.674 12.444 -1.0829 -0.8458 2.2659 3101TIP3 OH265876 1.683 0.708 10.498 -0.1163 0.3421 0.0158 3101TIP3 H165877 1.762 0.720 10.550 -0.2623 2.7875 -0.2048 3101TIP3 H265878 1.706 0.639 10.435 0.8723 -0.9184 1.6792 3102TIP3 OH265879 10.178 0.237 8.354 -0.0548 0.1384 0.1024 3102TIP3 H165880 10.211 0.326 8.366 -1.5619 0.9090 -1.0150 3102TIP3 H265881 10.234 0.199 8.286 1.7229 -0.4512 1.8173 3103TIP3 OH265882 6.202 1.727 11.677 -0.2150 -0.0896 -0.0904 3103TIP3 H165883 6.144 1.730 11.600 -1.0213 1.2244 0.5434 3103TIP3 H265884 6.169 1.653 11.729 -2.2048 1.3926 0.8903 3104TIP3 OH265885 7.943 1.560 10.176 0.3956 -0.6256 -0.2670 3104TIP3 H165886 8.034 1.585 10.191 0.5465 -0.9365 -0.6523 3104TIP3 H265887 7.892 1.626 10.224 0.8174 -0.3435 -0.1990 3105TIP3 OH265888 11.004 5.314 12.382 0.5527 0.2866 -0.2279 3105TIP3 H165889 10.948 5.374 12.431 -0.3893 -2.2471 2.0769 3105TIP3 H265890 11.079 5.299 12.440 0.1123 -1.7017 -0.0948 3106TIP3 OH265891 10.761 3.634 0.050 0.1248 -0.4422 -0.4131 3106TIP3 H165892 10.729 3.594 0.131 0.7203 0.3128 0.2117 3106TIP3 H265893 10.812 3.566 0.008 0.5600 -0.5707 0.3027 3107TIP3 OH265894 8.945 2.192 9.100 0.0063 0.2450 0.3572 3107TIP3 H165895 8.891 2.207 9.177 1.3637 0.6300 1.2761 3107TIP3 H265896 8.885 2.155 9.035 -1.1543 -0.1465 1.6080 3108TIP3 OH265897 4.738 0.670 10.443 -0.6642 -0.2567 -0.0367 3108TIP3 H165898 4.701 0.700 10.360 0.4868 0.7173 -0.2273 3108TIP3 H265899 4.699 0.584 10.457 -0.8767 -0.4417 -1.5939 3109TIP3 OH265900 7.039 4.830 10.039 -0.2845 -0.6261 0.1737 3109TIP3 H165901 7.015 4.767 9.971 -2.2010 -0.5769 0.7526 3109TIP3 H265902 6.999 4.795 10.119 2.2178 -0.8914 1.4255 3110TIP3 OH265903 10.150 0.528 12.010 -0.5782 -0.1894 -0.0306 3110TIP3 H165904 10.075 0.581 12.038 -1.5832 -1.0069 -1.0740 3110TIP3 H265905 10.142 0.447 12.060 -0.3051 -0.2227 -0.0413 3111TIP3 OH265906 3.339 10.934 11.376 0.1915 -0.1634 -0.0759 3111TIP3 H165907 3.407 10.906 11.314 -1.2596 -0.9472 -1.3884 3111TIP3 H265908 3.369 10.902 11.461 2.3867 1.2031 -0.2593 3112TIP3 OH265909 8.710 6.370 10.597 0.1359 -0.4262 -0.0084 3112TIP3 H165910 8.772 6.366 10.524 0.2251 1.4199 -0.0761 3112TIP3 H265911 8.763 6.390 10.674 0.1276 -2.9584 0.7704 3113TIP3 OH265912 2.804 2.381 11.990 0.0285 -0.3387 0.0644 3113TIP3 H165913 2.826 2.443 12.059 -0.4437 -0.0656 -0.0332 3113TIP3 H265914 2.786 2.435 11.913 1.0677 -0.6637 -0.4245 3114TIP3 OH265915 2.482 0.344 9.199 0.2426 -0.9550 -0.3129 3114TIP3 H165916 2.512 0.390 9.121 -1.5236 1.7154 0.4533 3114TIP3 H265917 2.422 0.277 9.166 -1.2364 0.7603 -1.2850 3115TIP3 OH265918 8.530 11.434 8.788 0.5126 -0.1799 0.8075 3115TIP3 H165919 8.575 11.408 8.869 0.9828 -1.6288 0.1249 3115TIP3 H265920 8.458 11.371 8.780 0.9355 -0.5609 -0.2736 3116TIP3 OH265921 9.412 4.042 11.965 0.7615 0.3510 0.4151 3116TIP3 H165922 9.430 4.054 12.059 0.0710 1.5378 0.4115 3116TIP3 H265923 9.448 3.956 11.945 1.9384 0.5587 1.5141 3117TIP3 OH265924 6.770 0.710 10.675 0.3305 0.5539 -0.3890 3117TIP3 H165925 6.824 0.787 10.661 2.2626 -0.3237 1.6058 3117TIP3 H265926 6.726 0.725 10.759 0.6804 -0.4526 -0.0032 3118TIP3 OH265927 1.081 3.932 11.702 -0.5738 0.3846 -0.1226 3118TIP3 H165928 1.161 3.968 11.741 0.6067 -0.0513 -2.0051 3118TIP3 H265929 1.015 3.942 11.770 1.0598 0.8027 1.4938 3119TIP3 OH265930 7.940 1.724 2.199 -0.2906 0.4971 -0.1989 3119TIP3 H165931 7.984 1.796 2.153 1.4052 -2.5214 -3.9123 3119TIP3 H265932 7.860 1.709 2.150 -1.6136 0.9214 1.7117 3120TIP3 OH265933 9.269 2.561 9.892 0.3514 -0.2552 0.1802 3120TIP3 H165934 9.329 2.585 9.963 0.0219 -2.2732 1.2225 3120TIP3 H265935 9.209 2.636 9.886 2.0108 1.1477 0.1302 3121TIP3 OH265936 8.131 5.419 2.178 -0.4197 0.1136 0.3810 3121TIP3 H165937 8.139 5.324 2.167 0.7770 -0.1742 3.0746 3121TIP3 H265938 8.213 5.454 2.144 -0.7728 0.1802 -0.4184 3122TIP3 OH265939 0.621 6.286 11.067 -0.3595 -0.0990 0.4971 3122TIP3 H165940 0.655 6.248 11.148 -0.0837 -0.3243 0.2785 3122TIP3 H265941 0.530 6.307 11.087 0.0837 1.1181 1.2906 3123TIP3 OH265942 5.358 3.138 9.892 0.1204 0.1896 -0.0143 3123TIP3 H165943 5.276 3.097 9.864 0.8856 -0.4139 -1.5370 3123TIP3 H265944 5.371 3.108 9.982 -1.5748 0.7217 0.4250 3124TIP3 OH265945 9.553 4.094 13.493 0.1349 0.5543 0.1989 3124TIP3 H165946 9.483 4.035 13.519 0.5361 0.4363 1.0350 3124TIP3 H265947 9.633 4.043 13.502 0.3525 0.7431 -0.5767 3125TIP3 OH265948 4.169 3.938 13.542 0.0330 -0.0235 -0.2539 3125TIP3 H165949 4.252 3.895 13.522 -0.3009 -0.4796 -0.6561 3125TIP3 H265950 4.149 3.991 13.465 0.1995 0.4945 0.0473 3126TIP3 OH265951 11.177 1.351 9.723 0.2890 0.4495 0.2879 3126TIP3 H165952 11.216 1.268 9.699 0.5421 0.5332 0.4150 3126TIP3 H265953 11.237 1.390 9.786 1.2557 1.6601 -1.2928 3127TIP3 OH265954 7.603 11.587 11.471 -0.2490 -0.3799 0.5365 3127TIP3 H165955 7.511 11.606 11.455 -0.4170 -0.3959 1.4566 3127TIP3 H265956 7.639 11.668 11.508 0.2464 -0.1886 -0.3239 3128TIP3 OH265957 11.049 10.982 10.710 0.2406 0.5057 0.3039 3128TIP3 H165958 10.978 11.044 10.691 -0.9026 -0.3527 1.6056 3128TIP3 H265959 11.094 10.970 10.626 -1.7915 0.2872 -0.8037 3129TIP3 OH265960 6.009 4.387 9.941 -0.3377 -0.4388 0.0935 3129TIP3 H165961 5.970 4.468 9.974 1.3290 0.5442 -0.2687 3129TIP3 H265962 5.942 4.320 9.957 -2.6733 1.3282 -1.5311 3130TIP3 OH265963 11.572 8.111 11.805 -0.6262 0.0375 0.2680 3130TIP3 H165964 11.548 8.062 11.726 1.0612 -1.2984 0.5123 3130TIP3 H265965 11.548 8.054 11.878 -0.3335 0.3861 0.6462 3131TIP3 OH265966 3.450 9.207 9.095 0.1881 -0.4806 0.4915 3131TIP3 H165967 3.405 9.225 9.177 0.8597 1.1728 0.5488 3131TIP3 H265968 3.423 9.119 9.070 0.0500 -1.0432 2.5213 3132TIP3 OH265969 5.691 1.725 10.183 -0.1913 0.2079 0.2531 3132TIP3 H165970 5.690 1.795 10.247 0.6657 -2.1895 3.1324 3132TIP3 H265971 5.605 1.684 10.191 -0.7072 0.8961 -1.4351 3133TIP3 OH265972 1.988 7.683 9.265 -0.0347 0.6331 0.3459 3133TIP3 H165973 1.918 7.711 9.206 -0.1843 -0.2568 0.0751 3133TIP3 H265974 1.974 7.732 9.345 -1.9293 -0.6537 0.8599 3134TIP3 OH265975 1.806 3.679 10.124 -0.5179 -0.0827 0.4618 3134TIP3 H165976 1.823 3.585 10.125 -0.6869 -0.1180 0.0608 3134TIP3 H265977 1.711 3.687 10.131 -0.5263 0.0493 0.2123 3135TIP3 OH265978 0.673 2.573 11.661 -0.0432 0.1694 0.8409 3135TIP3 H165979 0.676 2.590 11.755 1.9769 1.5828 0.5728 3135TIP3 H265980 0.674 2.477 11.654 -2.5312 -0.0429 2.2420 3136TIP3 OH265981 6.135 3.123 11.441 0.5035 -0.1901 0.0706 3136TIP3 H165982 6.203 3.185 11.469 -0.2555 0.0915 1.3483 3136TIP3 H265983 6.104 3.083 11.522 -1.6799 0.5520 -0.3445 3137TIP3 OH265984 1.987 0.741 9.457 0.1561 0.0360 0.4440 3137TIP3 H165985 1.966 0.725 9.549 -1.6806 1.1782 0.2548 3137TIP3 H265986 1.903 0.758 9.415 1.0889 0.8587 -1.1907 3138TIP3 OH265987 3.840 3.147 13.091 0.4550 -0.2179 -0.1855 3138TIP3 H165988 3.756 3.153 13.135 -0.2835 -0.2673 -1.5190 3138TIP3 H265989 3.901 3.116 13.158 -0.6649 -0.5447 0.7072 3139TIP3 OH265990 9.520 8.271 0.254 -0.3279 0.3573 -0.2645 3139TIP3 H165991 9.475 8.278 0.170 0.5082 -0.6715 -0.8202 3139TIP3 H265992 9.585 8.341 0.253 0.1910 -0.1215 -0.8176 3140TIP3 OH265993 1.982 6.224 8.635 0.1209 -0.1636 0.1991 3140TIP3 H165994 1.892 6.242 8.609 -0.7904 -1.0615 2.4218 3140TIP3 H265995 1.988 6.128 8.637 1.1625 -0.1160 -0.0236 3141TIP3 OH265996 11.045 7.748 1.320 0.6776 0.6157 0.2606 3141TIP3 H165997 11.069 7.686 1.251 -0.1582 0.3214 0.2244 3141TIP3 H265998 11.015 7.692 1.392 0.6280 0.9599 0.5096 3142TIP3 OH265999 8.607 2.167 10.370 0.3952 -0.3538 -0.0957 3142TIP3 H166000 8.597 2.209 10.455 -0.1702 -1.5810 0.4806 3142TIP3 H266001 8.555 2.221 10.310 0.2545 0.1504 0.4726 3143TIP3 OH266002 9.907 3.728 8.917 -0.1961 0.5036 0.1078 3143TIP3 H166003 9.839 3.795 8.927 1.2080 1.7709 1.8742 3143TIP3 H266004 9.988 3.778 8.908 0.6208 -0.9753 -1.1636 3144TIP3 OH266005 0.264 3.248 11.768 0.9819 -0.4671 -0.2609 3144TIP3 H166006 0.351 3.267 11.733 0.7281 -1.4823 -1.5082 3144TIP3 H266007 0.205 3.269 11.696 0.0944 0.9411 0.8293 3145TIP3 OH266008 4.741 6.541 10.971 -0.5236 -0.6661 0.3901 3145TIP3 H166009 4.716 6.553 10.880 1.4260 -1.8940 -0.3685 3145TIP3 H266010 4.665 6.571 11.021 -1.0765 1.4608 -1.5620 3146TIP3 OH266011 1.967 10.090 9.301 -0.1172 -0.0348 0.5284 3146TIP3 H166012 1.902 10.079 9.371 1.0291 -1.7542 1.3781 3146TIP3 H266013 1.987 10.183 9.302 -0.8393 0.1326 1.8414 3147TIP3 OH266014 10.441 4.367 13.441 0.7427 -0.1073 0.3886 3147TIP3 H166015 10.359 4.385 13.396 0.4624 -0.1633 0.8660 3147TIP3 H266016 10.426 4.282 13.484 1.0818 -0.1604 0.4041 3148TIP3 OH266017 9.564 5.559 11.691 0.3111 -0.7824 -0.1433 3148TIP3 H166018 9.536 5.645 11.723 0.5681 -0.7695 0.0478 3148TIP3 H266019 9.629 5.530 11.755 3.3711 0.6868 -2.3600 3149TIP3 OH266020 1.705 7.061 12.154 -0.0330 0.4755 0.7756 3149TIP3 H166021 1.761 7.026 12.085 -2.2055 1.1483 -1.4384 3149TIP3 H266022 1.686 6.985 12.209 -0.1044 -0.6234 -0.7012 3150TIP3 OH266023 8.587 11.395 9.061 -0.2671 0.9146 0.0500 3150TIP3 H166024 8.586 11.416 9.154 0.9236 -0.0522 0.3221 3150TIP3 H266025 8.623 11.306 9.058 1.2452 1.5337 -1.4213 3151TIP3 OH266026 8.819 11.314 3.332 0.3466 -0.1851 -0.2238 3151TIP3 H166027 8.886 11.382 3.328 0.1173 0.0293 -0.4016 3151TIP3 H266028 8.863 11.236 3.297 0.8970 -0.3660 0.8232 3152TIP3 OH266029 7.893 3.872 10.524 -0.5125 -0.5491 0.0224 3152TIP3 H166030 7.957 3.819 10.570 0.4129 1.6750 1.4768 3152TIP3 H266031 7.808 3.835 10.550 0.0134 -0.0326 2.8242 3153TIP3 OH266032 7.999 7.034 12.803 0.0809 -0.7002 -0.2046 3153TIP3 H166033 7.955 7.118 12.818 -0.3067 -0.6957 -1.2677 3153TIP3 H266034 7.977 7.011 12.712 0.7649 -1.6062 -0.1584 3154TIP3 OH266035 2.627 1.977 13.043 -0.1397 -0.5310 -0.5626 3154TIP3 H166036 2.694 1.921 13.082 0.4296 0.4331 -0.1132 3154TIP3 H266037 2.549 1.964 13.097 0.3074 -0.0875 0.2092 3155TIP3 OH266038 10.467 3.686 2.413 -0.3562 -0.2039 0.3166 3155TIP3 H166039 10.454 3.696 2.507 -1.5517 2.0531 -0.0396 3155TIP3 H266040 10.434 3.598 2.394 -1.8803 0.0217 1.7072 3156TIP3 OH266041 3.308 5.453 1.136 -0.1200 -0.2871 -0.0602 3156TIP3 H166042 3.298 5.545 1.159 0.0039 -0.2923 0.0162 3156TIP3 H266043 3.252 5.441 1.059 0.4046 0.0178 -0.5013 3157TIP3 OH266044 3.496 4.304 11.611 0.1709 -0.2573 0.2212 3157TIP3 H166045 3.544 4.340 11.536 -0.3759 0.2505 0.1067 3157TIP3 H266046 3.515 4.364 11.683 4.0016 -2.8601 1.6785 3158TIP3 OH266047 3.861 4.341 10.371 -0.3323 0.0987 -0.5710 3158TIP3 H166048 3.773 4.302 10.367 -2.0070 3.4723 -0.3235 3158TIP3 H266049 3.893 4.319 10.458 -1.0671 -0.8438 -0.5208 3159TIP3 OH266050 4.884 2.640 13.048 -0.2539 -0.0620 -0.2406 3159TIP3 H166051 4.861 2.715 13.102 -0.3472 0.4093 -0.9215 3159TIP3 H266052 4.861 2.667 12.959 0.2663 -0.6753 -0.5666 3160TIP3 OH266053 0.735 3.200 13.236 0.1006 0.0914 0.2827 3160TIP3 H166054 0.641 3.214 13.232 0.4887 2.8511 -1.8429 3160TIP3 H266055 0.759 3.226 13.325 -0.8936 1.5571 0.1590 3161TIP3 OH266056 9.454 11.485 8.930 -0.0252 0.0858 -0.3187 3161TIP3 H166057 9.413 11.402 8.955 -1.1227 0.5806 -0.4129 3161TIP3 H266058 9.438 11.492 8.836 1.6745 -0.4525 -0.6900 3162TIP3 OH266059 4.680 5.085 12.134 0.3503 -0.2636 -0.9122 3162TIP3 H166060 4.597 5.106 12.092 1.3895 1.6375 -2.1781 3162TIP3 H266061 4.673 5.125 12.221 -0.4387 -1.0386 -0.6077 3163TIP3 OH266062 1.424 8.147 10.475 0.4393 -0.1796 0.0377 3163TIP3 H166063 1.492 8.194 10.428 1.8729 -2.2639 -0.1220 3163TIP3 H266064 1.434 8.174 10.566 -0.0409 1.2107 -0.2980 3164TIP3 OH266065 10.368 8.037 9.177 -0.0214 0.0957 -0.1091 3164TIP3 H166066 10.311 8.002 9.246 0.5769 0.2071 0.4535 3164TIP3 H266067 10.395 7.959 9.127 -0.9895 0.0900 -0.6410 3165TIP3 OH266068 10.509 1.171 8.363 -0.4292 -0.0088 -0.4076 3165TIP3 H166069 10.501 1.146 8.455 -1.1273 -0.1660 -0.4985 3165TIP3 H266070 10.578 1.115 8.328 -0.4836 -0.2746 -0.0903 3166TIP3 OH266071 9.692 8.758 11.135 0.0252 0.6169 0.2596 3166TIP3 H166072 9.775 8.717 11.161 0.1320 0.0506 -0.9270 3166TIP3 H266073 9.634 8.685 11.114 -0.4792 1.0321 0.1985 3167TIP3 OH266074 8.678 8.041 12.208 0.4615 -0.0573 -0.2249 3167TIP3 H166075 8.756 8.027 12.155 -1.0786 -1.5970 -2.2100 3167TIP3 H266076 8.692 7.988 12.287 1.4756 -0.1815 -0.4833 3168TIP3 OH266077 6.451 4.148 0.346 -0.9810 -0.0035 0.1265 3168TIP3 H166078 6.391 4.102 0.404 -1.6487 -1.2065 -1.4442 3168TIP3 H266079 6.424 4.240 0.350 -1.1073 -0.0807 1.5417 3169TIP3 OH266080 11.620 0.814 12.520 -0.4339 -0.5285 0.0696 3169TIP3 H166081 11.540 0.842 12.564 0.0031 -0.0768 0.5815 3169TIP3 H266082 11.680 0.790 12.590 1.0762 2.2964 -0.1082 3170TIP3 OH266083 0.195 11.057 10.316 -0.6991 0.0783 -0.7888 3170TIP3 H166084 0.191 11.143 10.275 1.3359 0.9166 0.6224 3170TIP3 H266085 0.114 11.050 10.367 -0.1238 1.9352 0.4590 3171TIP3 OH266086 3.470 10.217 9.668 0.0053 0.2486 -0.5771 3171TIP3 H166087 3.388 10.181 9.633 -1.6562 0.8769 2.3363 3171TIP3 H266088 3.477 10.304 9.629 0.0081 -0.3011 -1.8384 3172TIP3 OH266089 1.003 2.536 10.316 0.1471 0.2643 -0.1996 3172TIP3 H166090 0.997 2.595 10.241 0.4149 -0.1021 -0.5118 3172TIP3 H266091 0.913 2.524 10.344 0.1170 1.1308 0.1136 3173TIP3 OH266092 2.775 1.652 12.142 0.5248 -0.0832 0.4607 3173TIP3 H166093 2.745 1.565 12.165 -0.0255 -0.2642 -0.8677 3173TIP3 H266094 2.865 1.639 12.112 -0.0276 -0.4492 -1.1355 3174TIP3 OH266095 11.220 3.858 9.924 -0.7834 -0.1532 -0.3587 3174TIP3 H166096 11.298 3.909 9.905 1.0387 -3.1884 -1.8194 3174TIP3 H266097 11.178 3.846 9.839 -2.6820 1.0646 0.3443 3175TIP3 OH266098 5.055 10.176 9.517 0.4450 -0.7819 -0.0565 3175TIP3 H166099 4.972 10.166 9.563 0.4507 -0.1070 0.1033 3175TIP3 H266100 5.069 10.091 9.475 0.4948 -1.4448 1.2588 3176TIP3 OH266101 0.397 3.271 1.047 0.2318 -0.4143 -0.5023 3176TIP3 H166102 0.401 3.361 1.013 0.8972 -0.4473 -0.5273 3176TIP3 H266103 0.487 3.251 1.071 -0.0481 -0.7983 0.2467 3177TIP3 OH266104 2.172 5.089 11.749 -0.3976 -0.0471 0.1862 3177TIP3 H166105 2.153 5.092 11.843 1.6806 -0.7377 0.6916 3177TIP3 H266106 2.208 5.176 11.730 -0.0305 -0.1912 0.2241 3178TIP3 OH266107 10.894 10.052 11.238 -0.4573 -0.0830 -0.8453 3178TIP3 H166108 10.944 10.013 11.167 -0.8093 -0.7573 -0.7283 3178TIP3 H266109 10.859 10.133 11.201 0.2402 0.1024 -1.1029 3179TIP3 OH266110 0.492 1.126 10.894 0.0078 0.0721 0.4882 3179TIP3 H166111 0.427 1.065 10.860 -0.0650 -0.1628 1.0438 3179TIP3 H266112 0.482 1.121 10.989 0.4697 0.4395 0.5574 3180TIP3 OH266113 1.804 7.149 10.896 0.0240 0.0798 1.0614 3180TIP3 H166114 1.874 7.190 10.947 0.3215 -0.6636 1.2668 3180TIP3 H266115 1.811 7.056 10.916 1.6949 -0.6136 -2.1502 3181TIP3 OH266116 4.182 6.169 12.061 -0.0819 0.0512 0.0111 3181TIP3 H166117 4.276 6.150 12.052 -0.2327 -0.6328 -0.1884 3181TIP3 H266118 4.172 6.256 12.022 0.3419 -0.2031 -0.6898 3182TIP3 OH266119 8.750 1.770 13.456 -0.6639 -0.2748 0.0023 3182TIP3 H166120 8.746 1.865 13.448 1.3628 -0.0572 1.0254 3182TIP3 H266121 8.836 1.746 13.421 -1.2715 -1.7914 -0.5703 3183TIP3 OH266122 10.507 5.010 0.732 0.3592 -0.1394 -0.1231 3183TIP3 H166123 10.571 4.998 0.662 0.3587 2.2950 -0.6563 3183TIP3 H266124 10.425 5.029 0.687 -0.1371 -0.6031 0.5563 3184TIP3 OH266125 0.166 4.479 11.174 0.3996 0.3075 0.3623 3184TIP3 H166126 0.077 4.448 11.189 -0.6808 3.2227 0.4908 3184TIP3 H266127 0.189 4.526 11.254 1.0718 1.6851 -0.6065 3185TIP3 OH266128 11.415 0.838 13.264 -0.9719 0.1583 0.0244 3185TIP3 H166129 11.472 0.802 13.332 0.1071 0.2171 -0.8285 3185TIP3 H266130 11.392 0.926 13.296 0.7576 0.7817 -0.3564 3186TIP3 OH266131 2.457 3.192 11.970 -0.2683 0.1664 0.3170 3186TIP3 H166132 2.396 3.128 11.933 -0.2712 0.8559 -0.8987 3186TIP3 H266133 2.415 3.222 12.051 -1.5757 0.6777 -0.5256 3187TIP3 OH266134 10.139 9.298 -0.010 -0.4407 -0.1501 -0.2303 3187TIP3 H166135 10.078 9.303 0.063 -1.1053 0.1263 -0.7858 3187TIP3 H266136 10.155 9.390 -0.034 0.5993 -0.1987 0.2291 3188TIP3 OH266137 5.460 6.719 10.734 -0.0560 0.0232 -0.8758 3188TIP3 H166138 5.524 6.787 10.714 -1.4808 1.6922 -0.0992 3188TIP3 H266139 5.389 6.766 10.778 -1.0593 -2.0108 -0.1962 3189TIP3 OH266140 10.745 6.727 10.951 -0.0111 -0.4308 0.1209 3189TIP3 H166141 10.742 6.797 10.884 0.5376 0.5768 1.1127 3189TIP3 H266142 10.655 6.695 10.956 -1.2132 2.7597 2.2297 3190TIP3 OH266143 10.805 6.201 10.432 -0.5614 0.7354 0.8509 3190TIP3 H166144 10.723 6.151 10.429 -0.5381 0.7103 0.6250 3190TIP3 H266145 10.784 6.283 10.387 0.4084 -0.5343 -2.1527 3191TIP3 OH266146 10.709 1.633 10.176 0.8778 0.1705 -0.3168 3191TIP3 H166147 10.750 1.556 10.136 -1.3054 -0.8880 -0.7172 3191TIP3 H266148 10.617 1.628 10.147 -0.1283 1.0407 2.4133 3192TIP3 OH266149 3.304 11.073 3.591 -0.1469 -0.3106 0.4682 3192TIP3 H166150 3.393 11.077 3.624 -0.1652 0.4116 0.4616 3192TIP3 H266151 3.309 11.016 3.514 0.4272 0.2025 0.1191 3193TIP3 OH266152 4.368 3.669 9.146 0.5487 0.0012 -0.6263 3193TIP3 H166153 4.327 3.743 9.189 2.9576 1.0457 0.0430 3193TIP3 H266154 4.424 3.707 9.078 1.8497 -1.1650 -0.2657 3194TIP3 OH266155 9.770 1.402 0.353 0.4775 0.6729 0.1226 3194TIP3 H166156 9.736 1.468 0.413 -0.5654 1.4611 -1.2677 3194TIP3 H266157 9.850 1.441 0.317 1.2576 0.0833 1.1634 3195TIP3 OH266158 1.420 3.790 9.267 0.3378 0.0557 0.5809 3195TIP3 H166159 1.455 3.859 9.211 -0.9417 0.2652 -0.0117 3195TIP3 H266160 1.496 3.736 9.289 1.3174 1.4984 0.8717 3196TIP3 OH266161 7.244 7.935 11.668 -0.3585 -0.6237 -0.8981 3196TIP3 H166162 7.253 7.975 11.754 0.0139 -0.7832 -0.8625 3196TIP3 H266163 7.283 7.997 11.607 -1.1877 -0.2175 -1.0363 3197TIP3 OH266164 2.127 5.626 10.378 0.7833 0.6587 -0.2657 3197TIP3 H166165 2.170 5.712 10.378 -2.1390 2.2332 0.8062 3197TIP3 H266166 2.061 5.632 10.309 -0.6162 -0.0526 0.9671 3198TIP3 OH266167 9.844 1.629 0.741 0.2128 -0.0550 -0.2485 3198TIP3 H166168 9.868 1.711 0.699 -0.4868 -0.3025 -1.1622 3198TIP3 H266169 9.798 1.655 0.821 0.3801 0.4346 -0.3139 3199TIP3 OH266170 0.723 5.213 9.949 0.0435 0.7200 -0.3690 3199TIP3 H166171 0.709 5.124 9.982 -0.2201 0.4439 -1.2109 3199TIP3 H266172 0.669 5.268 10.006 1.3170 0.5433 1.0903 3200TIP3 OH266173 0.446 4.051 4.106 0.5396 0.7721 0.0070 3200TIP3 H166174 0.413 4.114 4.171 -1.3760 1.7820 -1.7961 3200TIP3 H266175 0.432 3.966 4.146 -3.9430 1.1327 -0.2520 3201TIP3 OH266176 1.559 1.069 10.076 -0.0322 -0.0798 -0.2427 3201TIP3 H166177 1.606 1.068 9.993 1.8435 1.5135 0.7176 3201TIP3 H266178 1.579 0.985 10.117 0.4195 -0.1825 -0.6700 3202TIP3 OH266179 10.475 3.137 8.380 0.0900 0.2675 -0.3901 3202TIP3 H166180 10.564 3.158 8.408 0.3849 1.0555 -1.8445 3202TIP3 H266181 10.485 3.107 8.290 -0.9495 -1.2292 -0.0426 3203TIP3 OH266182 2.798 2.396 0.422 0.5890 0.5005 0.5503 3203TIP3 H166183 2.712 2.377 0.459 -0.3230 2.3327 -0.5059 3203TIP3 H266184 2.780 2.435 0.337 2.4927 0.6553 0.1657 3204TIP3 OH266185 10.085 6.254 10.120 -0.2688 -0.2171 -0.1574 3204TIP3 H166186 10.090 6.166 10.157 -1.5217 0.3656 1.4878 3204TIP3 H266187 10.126 6.311 10.185 -2.2265 0.7957 0.2722 3205TIP3 OH266188 11.048 4.019 8.817 -0.1952 -0.1137 -0.2288 3205TIP3 H166189 10.967 3.976 8.842 -1.2889 1.1905 -1.3610 3205TIP3 H266190 11.108 3.948 8.797 -0.9261 -1.1031 0.9850 3206TIP3 OH266191 7.598 8.525 10.540 -0.2692 0.6233 -0.0905 3206TIP3 H166192 7.618 8.507 10.632 -0.2653 2.4021 0.2834 3206TIP3 H266193 7.549 8.448 10.511 2.0166 -1.2072 0.6095 3207TIP3 OH266194 8.348 4.735 9.845 -0.3646 -0.9290 0.0577 3207TIP3 H166195 8.333 4.645 9.817 -0.5795 -1.2857 1.2543 3207TIP3 H266196 8.425 4.730 9.901 0.0464 -0.2412 -0.4270 3208TIP3 OH266197 10.526 0.317 8.108 0.2352 0.3334 -0.2943 3208TIP3 H166198 10.532 0.301 8.202 -0.4209 1.5145 -0.0246 3208TIP3 H266199 10.470 0.246 8.075 0.3327 0.0076 0.2289 3209TIP3 OH266200 8.801 6.309 9.264 -0.0388 0.1675 -0.5476 3209TIP3 H166201 8.800 6.249 9.338 -1.3015 0.1481 -0.5584 3209TIP3 H266202 8.730 6.278 9.207 -0.9901 1.8928 -0.3656 3210TIP3 OH266203 0.107 5.398 8.993 0.1624 0.5574 0.0672 3210TIP3 H166204 0.114 5.312 8.953 0.6382 0.4253 0.4279 3210TIP3 H266205 0.154 5.456 8.932 -0.1611 0.5691 -0.1772 3211TIP3 OH266206 3.309 2.086 9.185 0.1534 -0.3383 0.7816 3211TIP3 H166207 3.306 2.041 9.270 0.6120 -1.3355 0.2866 3211TIP3 H266208 3.346 2.172 9.205 -1.4311 0.1410 1.8709 3212TIP3 OH266209 0.130 0.877 8.274 -0.5933 -0.1752 0.3240 3212TIP3 H166210 0.046 0.869 8.229 0.6390 0.2686 -2.2742 3212TIP3 H266211 0.156 0.787 8.292 -1.3588 -0.3394 0.6672 3213TIP3 OH266212 8.168 7.677 9.839 -0.1959 -0.3470 -0.1036 3213TIP3 H166213 8.197 7.718 9.757 -0.9657 1.1643 0.3409 3213TIP3 H266214 8.121 7.598 9.811 -2.4835 1.3296 -1.3304 3214TIP3 OH266215 9.410 3.857 8.429 -0.0553 -0.2331 -0.5996 3214TIP3 H166216 9.380 3.873 8.339 -0.6562 -2.8313 -0.9491 3214TIP3 H266217 9.331 3.831 8.476 0.6670 -1.4180 -0.0008 3215TIP3 OH266218 0.400 8.513 10.881 0.7354 0.4284 -0.1128 3215TIP3 H166219 0.471 8.451 10.895 0.1248 -0.3230 -0.2796 3215TIP3 H266220 0.320 8.460 10.887 0.1495 1.3685 0.8023 3216TIP3 OH266221 7.545 6.164 10.502 -0.6047 -0.2531 -0.1042 3216TIP3 H166222 7.608 6.210 10.445 0.2133 -0.6355 0.4760 3216TIP3 H266223 7.515 6.231 10.563 -0.0045 -0.2866 0.2406 3217TIP3 OH266224 2.183 1.301 4.489 -0.2273 0.2099 -0.1950 3217TIP3 H166225 2.161 1.361 4.418 -0.6436 0.4269 0.1089 3217TIP3 H266226 2.211 1.221 4.446 0.5674 0.7085 -0.6068 3218TIP3 OH266227 7.210 9.002 2.977 -0.4422 -0.4466 -0.1614 3218TIP3 H166228 7.204 9.096 2.996 3.1176 0.0685 -0.9663 3218TIP3 H266229 7.198 8.996 2.882 -0.4120 -0.7693 -0.1460 3219TIP3 OH266230 0.189 4.855 11.849 -0.1029 -0.1631 0.1998 3219TIP3 H166231 0.098 4.827 11.841 -0.3118 0.2854 0.8883 3219TIP3 H266232 0.237 4.800 11.787 -1.0985 0.8016 -1.5100 3220TIP3 OH266233 0.022 11.150 10.961 -0.1672 -0.4225 0.4079 3220TIP3 H166234 0.081 11.105 11.021 1.2821 1.7676 0.7410 3220TIP3 H266235 0.042 11.111 10.875 -0.2774 -1.6365 0.9087 3221TIP3 OH266236 8.943 10.139 12.998 -0.2357 -0.5428 0.0658 3221TIP3 H166237 8.940 10.070 13.064 1.8157 -0.5844 0.1637 3221TIP3 H266238 8.999 10.105 12.929 0.0606 0.6621 -0.3177 3222TIP3 OH266239 2.689 10.489 10.703 -0.5114 0.1409 -0.2310 3222TIP3 H166240 2.631 10.556 10.667 -1.3086 -0.3648 0.0991 3222TIP3 H266241 2.758 10.480 10.637 -1.3316 0.0503 -1.1078 3223TIP3 OH266242 1.649 2.858 10.497 -0.1198 -0.1064 -0.1079 3223TIP3 H166243 1.707 2.903 10.436 1.4130 0.2590 1.5401 3223TIP3 H266244 1.629 2.774 10.455 0.2952 0.4314 -1.4062 3224TIP3 OH266245 10.107 8.678 10.668 0.3316 -0.4012 -0.1287 3224TIP3 H166246 10.179 8.617 10.683 0.2829 -0.3961 0.1385 3224TIP3 H266247 10.135 8.759 10.711 -0.2557 -0.6955 0.8493 3225TIP3 OH266248 0.739 6.617 12.593 -0.2387 0.4775 -0.7949 3225TIP3 H166249 0.732 6.623 12.689 -1.4139 -0.3601 -0.8132 3225TIP3 H266250 0.653 6.643 12.561 0.5344 2.0245 -1.7177 3226TIP3 OH266251 6.202 6.668 1.334 0.3113 -0.1317 -0.1099 3226TIP3 H166252 6.248 6.612 1.397 0.9571 1.3910 0.8230 3226TIP3 H266253 6.113 6.634 1.332 0.4467 -0.6118 1.1361 3227TIP3 OH266254 9.889 7.215 9.317 0.2899 0.2800 0.3337 3227TIP3 H166255 9.844 7.141 9.277 0.8602 -0.3307 0.7920 3227TIP3 H266256 9.903 7.277 9.245 -0.8495 0.2767 0.0981 3228TIP3 OH266257 10.350 4.510 9.315 0.3695 -0.0093 0.0726 3228TIP3 H166258 10.427 4.467 9.279 -0.5135 -1.3956 -0.2588 3228TIP3 H266259 10.374 4.602 9.320 1.6442 -0.2432 -1.0716 3229TIP3 OH266260 9.508 4.278 8.044 0.5398 0.4277 -0.5530 3229TIP3 H166261 9.514 4.309 8.134 1.5640 1.0184 -0.8081 3229TIP3 H266262 9.490 4.184 8.052 -2.7811 1.0230 0.2411 3230TIP3 OH266263 2.702 7.424 0.160 -0.3819 -0.5928 0.3793 3230TIP3 H166264 2.663 7.497 0.111 -0.4262 -0.3274 0.8048 3230TIP3 H266265 2.670 7.345 0.114 -1.2467 -0.3752 0.5823 3231TIP3 OH266266 6.919 8.503 12.737 -0.2617 -0.0598 0.5069 3231TIP3 H166267 6.914 8.486 12.831 0.1889 -3.0716 0.0721 3231TIP3 H266268 7.009 8.479 12.713 0.0860 2.0157 -0.5304 3232TIP3 OH266269 8.279 3.691 12.219 0.0346 0.3285 0.3337 3232TIP3 H166270 8.188 3.697 12.187 -0.2156 1.9489 1.2253 3232TIP3 H266271 8.304 3.782 12.235 2.2953 0.0275 -1.0802 3233TIP3 OH266272 1.658 5.939 9.276 0.0134 -0.0387 0.1387 3233TIP3 H166273 1.651 5.975 9.188 0.2052 2.0054 0.9051 3233TIP3 H266274 1.747 5.904 9.280 0.2568 0.5114 -0.2674 3234TIP3 OH266275 4.978 3.095 0.927 0.7438 0.2168 -0.0135 3234TIP3 H166276 5.028 3.021 0.893 1.2870 -0.5286 2.2619 3234TIP3 H266277 4.887 3.075 0.902 1.1394 -0.0391 -1.3610 3235TIP3 OH266278 0.694 1.567 9.748 -0.3930 -0.6604 -0.6042 3235TIP3 H166279 0.656 1.571 9.660 -0.2750 -1.0350 -0.6727 3235TIP3 H266280 0.788 1.568 9.733 -0.2979 2.1376 -0.3686 3236TIP3 OH266281 2.373 4.341 2.484 0.2245 0.8010 0.4634 3236TIP3 H166282 2.282 4.371 2.485 0.1969 0.8163 2.2918 3236TIP3 H266283 2.381 4.290 2.565 1.8964 1.0055 0.4552 3237TIP3 OH266284 4.092 0.325 3.590 0.0607 -0.1347 0.8747 3237TIP3 H166285 4.007 0.324 3.547 -1.1337 0.7130 3.0774 3237TIP3 H266286 4.140 0.253 3.549 -1.4474 -0.2105 -0.8817 3238TIP3 OH266287 10.199 3.949 1.224 -0.1281 -0.1023 0.0765 3238TIP3 H166288 10.284 3.984 1.197 -0.6357 0.9978 -0.1701 3238TIP3 H266289 10.174 4.002 1.300 -1.2417 0.5802 -0.7411 3239TIP3 OH266290 9.081 11.072 10.612 0.3901 0.2065 0.0758 3239TIP3 H166291 8.985 11.077 10.604 0.0448 -2.0284 1.6529 3239TIP3 H266292 9.107 11.158 10.646 -1.0918 0.7381 -0.0515 3240TIP3 OH266293 11.543 8.770 10.311 0.1119 -0.5078 0.4312 3240TIP3 H166294 11.603 8.825 10.261 0.1059 -1.1744 -0.3308 3240TIP3 H266295 11.529 8.818 10.393 0.2273 0.5372 -0.1456 3241TIP3 OH266296 1.642 2.515 9.883 -0.2606 0.5288 0.2750 3241TIP3 H166297 1.560 2.483 9.921 -1.4079 1.3587 -1.3800 3241TIP3 H266298 1.618 2.544 9.795 1.8555 0.6601 -0.3193 3242TIP3 OH266299 2.472 7.096 9.670 0.3053 -0.3147 -0.3147 3242TIP3 H166300 2.427 7.132 9.746 1.6099 0.8117 -0.0386 3242TIP3 H266301 2.533 7.032 9.706 -1.9802 -2.9542 -0.7997 3243TIP3 OH266302 6.770 7.869 0.727 -0.4070 0.0979 0.1164 3243TIP3 H166303 6.841 7.806 0.716 -0.6538 -0.2805 0.6491 3243TIP3 H266304 6.696 7.829 0.681 -0.6348 -0.1285 0.6730 3244TIP3 OH266305 0.597 6.553 9.656 0.7619 0.4377 -0.6904 3244TIP3 H166306 0.652 6.573 9.580 2.0254 1.0646 0.3411 3244TIP3 H266307 0.655 6.564 9.731 -0.8990 1.5870 0.4995 3245TIP3 OH266308 0.061 5.749 13.381 0.0439 0.3560 0.3114 3245TIP3 H166309 0.126 5.742 13.451 1.2662 -0.2611 -0.8579 3245TIP3 H266310 -0.012 5.694 13.410 0.4719 0.2242 1.1518 3246TIP3 OH266311 7.739 3.059 2.154 -0.1489 0.2236 0.6286 3246TIP3 H166312 7.791 2.979 2.152 -0.3320 0.1247 -0.9596 3246TIP3 H266313 7.723 3.081 2.062 -2.0823 0.8028 1.0507 3247TIP3 OH266314 10.153 1.919 13.201 0.3857 0.8704 -0.1644 3247TIP3 H166315 10.241 1.919 13.238 0.1143 0.2722 0.4933 3247TIP3 H266316 10.095 1.922 13.277 -0.1634 0.9706 -0.5840 3248TIP3 OH266317 1.958 11.566 0.202 -0.3758 -0.7704 0.2745 3248TIP3 H166318 1.881 11.526 0.162 0.1900 -2.8401 1.0903 3248TIP3 H266319 2.032 11.515 0.167 0.5064 0.3196 0.4985 3249TIP3 OH266320 9.504 6.338 2.858 0.3770 -0.0982 -0.0411 3249TIP3 H166321 9.577 6.296 2.905 0.2138 -0.2921 0.0415 3249TIP3 H266322 9.473 6.270 2.798 0.5404 0.1279 -0.3825 3250TIP3 OH266323 9.916 3.718 2.003 0.2593 -0.6607 -0.3885 3250TIP3 H166324 9.936 3.778 1.931 0.0393 -1.1261 -0.8429 3250TIP3 H266325 9.851 3.659 1.967 -0.0904 -0.7023 0.2978 3251TIP3 OH266326 2.459 6.550 8.692 0.5808 0.2846 -0.2042 3251TIP3 H166327 2.549 6.520 8.679 0.2218 -0.4054 -1.3074 3251TIP3 H266328 2.407 6.469 8.692 0.0165 0.6259 1.0440 3252TIP3 OH266329 0.496 2.154 8.972 -0.3276 -0.0299 0.3619 3252TIP3 H166330 0.496 2.071 8.925 -2.6688 0.0746 0.0553 3252TIP3 H266331 0.412 2.155 9.018 -0.6264 2.4137 -0.1227 3253TIP3 OH266332 1.756 7.515 10.476 -0.1868 0.1394 -0.3262 3253TIP3 H166333 1.748 7.550 10.565 0.6303 0.2487 -0.2927 3253TIP3 H266334 1.696 7.440 10.475 1.8776 -1.6655 1.2617 3254TIP3 OH266335 3.882 2.828 0.902 -0.1105 -0.9138 -0.0247 3254TIP3 H166336 3.959 2.830 0.959 -0.3263 1.4846 0.2800 3254TIP3 H266337 3.905 2.766 0.833 2.0528 -0.3579 0.1282 3255TIP3 OH266338 4.427 2.055 9.704 -0.2580 0.6325 -0.5029 3255TIP3 H166339 4.514 2.026 9.677 0.6953 0.2160 2.6490 3255TIP3 H266340 4.404 2.124 9.642 1.7809 -0.0667 -2.1363 3256TIP3 OH266341 9.632 4.213 2.227 -0.0697 -0.4734 0.0961 3256TIP3 H166342 9.578 4.291 2.224 -0.2176 -0.5882 -0.3658 3256TIP3 H266343 9.712 4.240 2.272 0.1645 0.1292 -0.6560 3257TIP3 OH266344 3.399 9.301 9.938 -0.2244 -0.0269 -0.2582 3257TIP3 H166345 3.365 9.281 10.025 -1.4736 0.2089 -0.6697 3257TIP3 H266346 3.476 9.244 9.929 -1.7974 -2.3055 -0.1459 3258TIP3 OH266347 1.016 1.219 0.165 0.0014 -0.4325 -0.2128 3258TIP3 H166348 1.030 1.301 0.213 -2.2527 -0.7691 1.1932 3258TIP3 H266349 0.979 1.247 0.081 0.5057 0.0305 -0.2857 3259TIP3 OH266350 8.049 4.494 11.179 0.2447 0.4608 0.2611 3259TIP3 H166351 8.120 4.558 11.176 -0.9163 1.7769 -0.6329 3259TIP3 H266352 7.970 4.546 11.164 -0.5940 -1.4592 -2.7502 3260TIP3 OH266353 1.280 2.701 4.270 0.2484 0.0460 0.5574 3260TIP3 H166354 1.334 2.748 4.206 0.5355 1.4927 1.7983 3260TIP3 H266355 1.215 2.765 4.299 -0.3193 -0.7954 1.2080 3261TIP3 OH266356 4.243 3.250 12.141 0.4605 0.2286 0.9206 3261TIP3 H166357 4.193 3.329 12.158 -0.3409 -0.4411 1.8051 3261TIP3 H266358 4.293 3.269 12.062 -0.1397 1.4041 0.8057 3262TIP3 OH266359 4.027 2.839 9.888 0.5888 0.3602 -0.1153 3262TIP3 H166360 4.090 2.767 9.888 -0.0440 -0.2103 -0.4602 3262TIP3 H266361 3.959 2.811 9.949 -1.1361 -0.7075 -2.3791 3263TIP3 OH266362 10.400 4.881 12.838 -0.6897 0.3462 0.1590 3263TIP3 H166363 10.456 4.804 12.831 -0.4141 0.5955 -0.4044 3263TIP3 H266364 10.419 4.932 12.759 -0.8737 0.9880 0.5250 3264TIP3 OH266365 2.072 3.622 9.829 0.0931 -0.2842 -0.2147 3264TIP3 H166366 1.983 3.586 9.832 -0.7023 1.6492 0.9880 3264TIP3 H266367 2.118 3.579 9.902 0.1217 -1.1578 -0.7319 3265TIP3 OH266368 10.898 4.950 2.880 0.4155 0.2291 -0.3238 3265TIP3 H166369 10.876 5.003 2.804 -0.7106 0.4601 0.1372 3265TIP3 H266370 10.815 4.940 2.927 1.1930 0.6692 1.2315 3266TIP3 OH266371 9.811 9.286 10.265 0.8793 0.1408 -0.8818 3266TIP3 H166372 9.849 9.198 10.269 -0.6094 -0.5588 -1.6945 3266TIP3 H266373 9.727 9.275 10.222 -0.4338 1.6071 1.1426 3267TIP3 OH266374 6.963 9.820 0.684 0.2736 -0.4083 0.1213 3267TIP3 H166375 7.053 9.799 0.709 0.5635 -0.7349 -1.1297 3267TIP3 H266376 6.936 9.748 0.628 -0.3226 0.3285 -0.5596 3268TIP3 OH266377 4.006 5.526 11.724 -0.3453 0.2881 -0.1284 3268TIP3 H166378 4.062 5.452 11.703 -0.5799 0.6184 -2.1366 3268TIP3 H266379 4.056 5.578 11.787 1.1289 -0.0068 -1.0228 3269TIP3 OH266380 2.480 11.235 1.775 -0.2031 -0.0045 0.2919 3269TIP3 H166381 2.465 11.279 1.858 0.9103 -0.6056 0.8449 3269TIP3 H266382 2.567 11.195 1.785 1.1931 2.0983 -2.0988 3270TIP3 OH266383 0.734 4.821 9.887 -0.5036 -0.5277 -0.0662 3270TIP3 H166384 0.804 4.875 9.850 0.3259 -2.0501 -0.8195 3270TIP3 H266385 0.654 4.851 9.843 -0.7314 2.4859 2.1050 3271TIP3 OH266386 0.425 1.375 11.431 -0.1209 0.4290 -0.1169 3271TIP3 H166387 0.351 1.317 11.447 -0.6914 1.0969 -0.2990 3271TIP3 H266388 0.392 1.439 11.368 0.1509 1.5996 0.9055 3272TIP3 OH266389 10.956 8.193 3.002 -0.5434 -0.0222 0.4015 3272TIP3 H166390 10.987 8.143 2.927 -2.5708 1.0172 -1.2436 3272TIP3 H266391 10.876 8.236 2.971 -0.8678 1.3376 2.8365 3273TIP3 OH266392 5.813 3.489 12.202 0.1762 0.7446 -0.4182 3273TIP3 H166393 5.861 3.520 12.126 1.3097 0.6337 0.2253 3273TIP3 H266394 5.817 3.561 12.265 0.5447 0.2852 0.0946 3274TIP3 OH266395 3.806 7.495 4.217 -0.0809 0.6463 -0.3743 3274TIP3 H166396 3.737 7.456 4.271 0.2369 -0.3488 -0.6612 3274TIP3 H266397 3.836 7.423 4.162 1.3698 0.9921 -0.0680 3275TIP3 OH266398 2.468 5.772 9.491 -0.2281 -0.1709 0.3687 3275TIP3 H166399 2.538 5.756 9.554 1.2085 1.5273 -0.7011 3275TIP3 H266400 2.431 5.856 9.518 -0.0571 0.2339 -0.6271 3276TIP3 OH266401 2.954 2.988 12.274 0.1402 1.0477 -0.3492 3276TIP3 H166402 2.971 3.034 12.356 0.0394 2.1969 -0.9533 3276TIP3 H266403 2.971 2.896 12.294 0.2937 1.3322 0.9052 3277TIP3 OH266404 8.928 8.853 0.775 -0.6414 0.5684 0.6655 3277TIP3 H166405 8.854 8.802 0.743 -1.8465 1.8263 1.3628 3277TIP3 H266406 8.917 8.855 0.870 -0.1165 1.3605 0.7192 3278TIP3 OH266407 8.378 3.546 11.920 -0.0930 0.1322 -0.5881 3278TIP3 H166408 8.390 3.639 11.935 0.3008 -0.1513 1.0514 3278TIP3 H266409 8.305 3.540 11.858 0.1421 1.5216 -1.0152 3279TIP3 OH266410 3.576 11.282 11.318 0.4456 -0.1841 0.0586 3279TIP3 H166411 3.638 11.208 11.320 0.0950 -0.4831 -0.0563 3279TIP3 H266412 3.570 11.304 11.225 2.0446 1.2649 0.2483 3280TIP3 OH266413 11.579 9.548 2.317 -0.0884 0.4025 0.0361 3280TIP3 H166414 11.636 9.621 2.343 0.1530 0.2005 0.0796 3280TIP3 H266415 11.588 9.543 2.221 1.6703 -1.0014 0.2251 3281TIP3 OH266416 4.047 3.749 1.196 -0.0278 0.8418 0.2121 3281TIP3 H166417 3.975 3.711 1.146 -0.0642 -0.7591 1.3795 3281TIP3 H266418 4.005 3.801 1.264 -0.0705 0.6906 0.3031 3282TIP3 OH266419 3.777 4.588 9.122 -0.0304 -0.4241 0.2465 3282TIP3 H166420 3.755 4.581 9.029 0.1136 3.7453 -0.2818 3282TIP3 H266421 3.871 4.607 9.123 -0.2670 0.8153 1.1138 3283TIP3 OH266422 0.999 4.298 11.758 0.0117 0.1803 -0.7393 3283TIP3 H166423 0.942 4.311 11.682 1.7786 -0.0968 -2.1843 3283TIP3 H266424 1.041 4.214 11.741 -1.6575 -1.3571 2.0279 3284TIP3 OH266425 5.242 3.505 12.107 -0.3586 -0.4235 0.1891 3284TIP3 H166426 5.328 3.547 12.105 -0.4786 -0.1176 0.9702 3284TIP3 H266427 5.249 3.433 12.045 0.0809 0.3181 -0.6374 3285TIP3 OH266428 9.742 6.479 12.262 -0.4518 0.2773 -0.4458 3285TIP3 H166429 9.707 6.427 12.190 -2.2731 1.5008 -0.5031 3285TIP3 H266430 9.667 6.494 12.319 0.7553 0.1033 1.2757 3286TIP3 OH266431 10.021 2.299 11.132 -0.3561 0.8643 0.0683 3286TIP3 H166432 10.116 2.289 11.130 -0.4979 -0.8839 0.1359 3286TIP3 H266433 9.997 2.283 11.223 -0.8260 -0.2136 -0.2275 3287TIP3 OH266434 6.480 8.963 12.948 -0.0005 0.4866 -0.2006 3287TIP3 H166435 6.436 8.878 12.938 0.9691 -0.4499 2.5176 3287TIP3 H266436 6.494 8.971 13.042 3.4302 1.8841 -0.7071 3288TIP3 OH266437 10.925 6.283 10.699 -0.3381 0.0137 -0.4244 3288TIP3 H166438 11.008 6.275 10.651 -0.3730 1.4265 -0.7665 3288TIP3 H266439 10.948 6.330 10.779 -0.6825 -0.3006 -0.1380 3289TIP3 OH266440 5.223 3.086 13.258 -0.0478 -0.7612 -0.1743 3289TIP3 H166441 5.283 3.141 13.207 1.6995 -2.5143 -0.0814 3289TIP3 H266442 5.165 3.149 13.301 0.8236 0.9336 -1.3456 3290TIP3 OH266443 10.069 4.960 0.838 -0.3054 0.2074 -0.0963 3290TIP3 H166444 10.073 5.044 0.793 -0.4028 1.0954 1.5037 3290TIP3 H266445 9.985 4.960 0.883 -0.6502 -1.0911 -0.6927 3291TIP3 OH266446 0.069 7.010 9.274 -0.9176 0.1517 0.4008 3291TIP3 H166447 0.130 6.979 9.340 -1.3424 0.1299 0.7860 3291TIP3 H266448 0.039 7.095 9.307 2.2770 2.4174 -1.8961 3292TIP3 OH266449 10.490 7.876 8.960 0.4037 -0.1477 -0.0230 3292TIP3 H166450 10.436 7.814 8.910 -0.4840 0.3193 0.3272 3292TIP3 H266451 10.538 7.925 8.894 1.0449 -1.1366 -0.3123 3293TIP3 OH266452 9.831 2.153 0.888 0.3281 -0.0194 0.8661 3293TIP3 H166453 9.915 2.127 0.850 -0.4813 -1.6689 0.0688 3293TIP3 H266454 9.827 2.108 0.972 -0.8654 -2.2862 -0.3009 3294TIP3 OH266455 4.848 2.896 10.052 -0.0127 -0.1686 0.2552 3294TIP3 H166456 4.779 2.909 10.117 0.4072 2.0730 0.3323 3294TIP3 H266457 4.927 2.884 10.104 0.1979 0.8511 0.1926 3295TIP3 OH266458 5.180 9.098 10.820 -0.0937 -0.4107 0.1460 3295TIP3 H166459 5.176 9.139 10.733 -2.1046 1.7137 1.1043 3295TIP3 H266460 5.118 9.025 10.815 -0.1083 -0.3733 -0.2511 3296TIP3 OH266461 11.412 2.243 8.570 0.1721 -0.3726 -1.1129 3296TIP3 H166462 11.461 2.188 8.631 -0.6314 -0.6033 -0.6614 3296TIP3 H266463 11.475 2.264 8.501 1.2915 0.4559 0.1192 3297TIP3 OH266464 11.178 8.951 1.878 -0.4955 -0.5273 -0.1010 3297TIP3 H166465 11.184 8.976 1.786 0.8750 -2.0432 -0.4632 3297TIP3 H266466 11.099 8.898 1.883 -1.0035 0.1966 -0.2178 3298TIP3 OH266467 1.283 5.909 9.617 0.3991 -0.3718 -0.1588 3298TIP3 H166468 1.206 5.935 9.566 0.6646 -2.7668 -1.9306 3298TIP3 H266469 1.247 5.866 9.695 -0.0228 0.1990 -0.0319 3299TIP3 OH266470 3.486 3.477 12.432 0.1236 -0.1931 0.1684 3299TIP3 H166471 3.454 3.403 12.380 -0.4487 0.2046 -0.0598 3299TIP3 H266472 3.502 3.441 12.519 -0.6038 -0.4812 0.1871 3300TIP3 OH266473 2.942 3.917 10.872 -0.2599 0.5449 0.4810 3300TIP3 H166474 2.941 4.012 10.885 0.0158 0.6789 -0.3801 3300TIP3 H266475 2.950 3.881 10.960 -0.2631 1.3232 0.8121 3301TIP3 OH266476 0.991 7.655 11.219 -0.3420 0.5515 0.0231 3301TIP3 H166477 0.910 7.675 11.266 -0.6762 0.8455 -0.6566 3301TIP3 H266478 1.045 7.733 11.231 -0.1330 0.3316 0.5270 3302TIP3 OH266479 10.381 1.610 12.976 0.4183 0.1097 -0.0807 3302TIP3 H166480 10.445 1.571 13.036 1.1928 1.6143 0.0969 3302TIP3 H266481 10.405 1.702 12.971 -0.0462 0.1597 -2.1917 3303TIP3 OH266482 7.107 2.950 4.265 0.0984 0.4678 0.0117 3303TIP3 H166483 7.013 2.955 4.250 -0.4104 -3.8523 0.4810 3303TIP3 H266484 7.115 2.931 4.359 1.3097 -0.6330 -0.2853 3304TIP3 OH266485 10.088 5.903 9.151 0.7731 0.0547 -0.2744 3304TIP3 H166486 10.161 5.851 9.117 0.3043 -0.7398 -0.0941 3304TIP3 H266487 10.022 5.899 9.083 0.8746 0.7330 -0.4165 3305TIP3 OH266488 9.761 4.544 0.413 0.2911 0.7157 -0.3499 3305TIP3 H166489 9.835 4.586 0.457 0.8506 -0.5720 -0.0065 3305TIP3 H266490 9.686 4.599 0.436 0.7891 0.8179 1.1391 3306TIP3 OH266491 11.562 7.405 11.495 -0.6966 -0.2014 -0.2257 3306TIP3 H166492 11.618 7.438 11.565 -2.1471 -1.3691 1.5585 3306TIP3 H266493 11.485 7.370 11.539 -1.7718 -0.8220 -2.4277 3307TIP3 OH266494 8.397 10.484 11.359 -0.1172 0.1017 -0.7433 3307TIP3 H166495 8.350 10.545 11.416 -0.3130 -1.4789 0.8519 3307TIP3 H266496 8.489 10.498 11.379 -0.2093 -0.8362 0.4121 3308TIP3 OH266497 7.090 2.813 11.327 -0.4425 0.2864 -0.0514 3308TIP3 H166498 7.166 2.756 11.334 -1.6392 -1.2916 0.6073 3308TIP3 H266499 7.042 2.780 11.251 -2.1181 -0.8525 1.4402 3309TIP3 OH266500 3.349 2.891 12.995 0.4497 0.1949 0.1474 3309TIP3 H166501 3.337 2.881 13.089 4.1645 -2.0649 0.5635 3309TIP3 H266502 3.299 2.819 12.956 2.0590 -1.3172 0.7755 3310TIP3 OH266503 11.570 2.207 0.283 0.0150 1.0857 0.1684 3310TIP3 H166504 11.638 2.265 0.248 1.8450 -1.8929 -1.6026 3310TIP3 H266505 11.545 2.152 0.209 -1.4489 -0.5675 1.8016 3311TIP3 OH266506 0.942 5.223 11.798 0.2080 -0.4818 0.1462 3311TIP3 H166507 0.879 5.197 11.865 -0.4316 1.8952 0.5553 3311TIP3 H266508 0.901 5.199 11.715 -0.0847 -1.2233 0.4962 3312TIP3 OH266509 2.364 3.707 9.990 -0.7347 0.0614 -0.0425 3312TIP3 H166510 2.297 3.639 9.979 -0.7999 0.0935 0.1466 3312TIP3 H266511 2.327 3.784 9.946 0.8774 -0.9614 -3.5649 3313TIP3 OH266512 9.765 4.116 11.772 -0.3317 0.1702 0.2382 3313TIP3 H166513 9.687 4.169 11.786 0.1756 0.7576 0.9903 3313TIP3 H266514 9.748 4.068 11.691 -0.9447 1.2416 -0.2943 3314TIP3 OH266515 10.224 6.377 9.627 0.2330 -0.1443 -0.5254 3314TIP3 H166516 10.227 6.395 9.721 -0.6331 -0.3805 -0.4513 3314TIP3 H266517 10.219 6.464 9.586 0.4125 -0.0514 -0.3532 3315TIP3 OH266518 2.873 4.998 9.792 0.4421 1.2311 0.0018 3315TIP3 H166519 2.915 5.062 9.735 1.3959 0.0790 -0.6509 3315TIP3 H266520 2.780 5.018 9.787 0.7032 2.4512 -0.3002 3316TIP3 OH266521 3.685 2.759 9.393 -0.0986 0.5374 0.5835 3316TIP3 H166522 3.687 2.844 9.436 -1.4168 0.9233 -0.0712 3316TIP3 H266523 3.640 2.775 9.310 -1.5169 -1.0239 1.0056 3317TIP3 OH266524 0.312 9.794 12.607 0.0056 0.1562 -0.0193 3317TIP3 H166525 0.287 9.864 12.546 -1.5648 -0.2235 0.1356 3317TIP3 H266526 0.371 9.738 12.556 -1.1977 -0.0996 -1.2023 3318TIP3 OH266527 6.585 3.248 10.575 0.0900 -0.2380 -0.1721 3318TIP3 H166528 6.522 3.180 10.599 1.5264 -1.3134 0.7196 3318TIP3 H266529 6.531 3.318 10.536 -1.8147 -0.4737 1.8448 3319TIP3 OH266530 3.397 9.686 13.509 -0.4299 0.2357 0.3733 3319TIP3 H166531 3.461 9.751 13.539 -0.4792 1.1281 -1.3450 3319TIP3 H266532 3.326 9.691 13.574 -0.0838 1.3709 0.6887 3320TIP3 OH266533 1.055 5.401 10.206 0.2052 -0.3011 -0.7960 3320TIP3 H166534 1.062 5.496 10.218 1.2379 -0.1841 -2.1099 3320TIP3 H266535 1.084 5.364 10.289 0.2627 0.5225 -0.4374 3321TIP3 OH266536 1.941 2.456 13.565 0.6740 0.2309 -0.4500 3321TIP3 H166537 1.933 2.537 13.515 0.7178 1.1356 0.9652 3321TIP3 H266538 1.927 2.387 13.500 1.1548 1.3422 -1.7859 3322TIP3 OH266539 10.567 10.904 10.085 0.2531 0.1086 -0.1218 3322TIP3 H166540 10.620 10.940 10.156 -0.2698 1.4830 -0.4108 3322TIP3 H266541 10.627 10.846 10.038 0.6987 -0.5864 1.2200 3323TIP3 OH266542 4.660 8.338 0.924 0.0841 -0.0466 0.1231 3323TIP3 H166543 4.729 8.298 0.976 1.1062 2.0678 0.5087 3323TIP3 H266544 4.666 8.295 0.838 2.6220 0.7834 -0.1930 3324TIP3 OH266545 3.467 1.188 8.725 -0.4154 0.1744 0.1321 3324TIP3 H166546 3.553 1.223 8.702 0.3204 0.2436 2.6312 3324TIP3 H266547 3.408 1.226 8.660 1.4386 -0.1005 -1.8261 3325TIP3 OH266548 10.269 3.646 8.211 -0.1714 0.6869 0.0589 3325TIP3 H166549 10.175 3.659 8.204 -0.2176 -0.3044 -1.5118 3325TIP3 H266550 10.307 3.699 8.141 0.1576 -1.4216 -1.4550 3326TIP3 OH266551 1.287 4.919 1.216 0.0088 -0.3789 -0.3741 3326TIP3 H166552 1.287 4.827 1.190 1.5961 -0.6480 0.4103 3326TIP3 H266553 1.226 4.924 1.289 0.6454 -1.0435 0.2228 3327TIP3 OH266554 2.715 3.912 8.779 -0.1125 -0.4189 0.8751 3327TIP3 H166555 2.765 3.873 8.706 -0.1700 -0.6115 0.9394 3327TIP3 H266556 2.742 4.003 8.779 -0.0926 -0.4218 0.6252 3328TIP3 OH266557 5.628 9.485 11.124 0.3041 0.3253 -0.1190 3328TIP3 H166558 5.660 9.434 11.049 0.5217 -0.2837 0.3833 3328TIP3 H266559 5.556 9.432 11.159 1.6597 -0.5454 1.4825 3329TIP3 OH266560 6.526 2.805 11.097 -0.0119 0.2540 0.3145 3329TIP3 H166561 6.478 2.884 11.121 -0.5536 0.1819 -0.4843 3329TIP3 H266562 6.514 2.797 11.003 0.2121 -0.6679 0.3516 3330TIP3 OH266563 1.852 7.323 1.911 0.4954 0.4523 0.7849 3330TIP3 H166564 1.762 7.295 1.892 0.8733 -0.4563 0.2843 3330TIP3 H266565 1.898 7.314 1.827 1.4323 -0.6135 1.3829 3331TIP3 OH266566 8.841 6.755 10.072 -0.4651 -0.1336 -0.0900 3331TIP3 H166567 8.782 6.796 10.136 0.1217 -1.3656 1.3152 3331TIP3 H266568 8.910 6.715 10.126 0.7571 -0.1393 -1.5901 3332TIP3 OH266569 1.222 2.070 9.577 0.5563 -0.1456 0.7459 3332TIP3 H166570 1.221 2.113 9.663 0.5541 0.9000 0.2380 3332TIP3 H266571 1.315 2.072 9.551 0.5690 -0.5343 0.7560 3333TIP3 OH266572 7.143 7.903 2.764 0.0965 0.2701 0.6571 3333TIP3 H166573 7.194 7.913 2.684 -1.9517 0.4471 -0.6928 3333TIP3 H266574 7.140 7.808 2.779 -1.9400 -0.0516 -1.2342 3334TIP3 OH266575 8.577 6.029 10.711 0.4359 0.0103 0.2995 3334TIP3 H166576 8.550 5.983 10.791 0.5825 -1.4544 -0.4575 3334TIP3 H266577 8.496 6.039 10.661 0.4014 0.6247 0.4713 3335TIP3 OH266578 11.499 10.172 3.231 -0.5690 0.2503 -0.0206 3335TIP3 H166579 11.557 10.186 3.305 0.3820 2.2179 -1.0477 3335TIP3 H266580 11.516 10.082 3.203 1.4352 0.5148 0.2047 3336TIP3 OH266581 8.964 4.752 8.759 0.3706 -0.4797 0.0882 3336TIP3 H166582 9.029 4.784 8.696 0.5778 -1.2966 -0.1184 3336TIP3 H266583 8.897 4.820 8.759 1.6855 0.8795 1.0695 3337TIP3 OH266584 10.479 5.295 10.234 -0.1742 -0.6036 0.4914 3337TIP3 H166585 10.547 5.235 10.204 0.1701 -0.0362 0.1133 3337TIP3 H266586 10.406 5.282 10.173 -0.0376 -0.5234 0.3103 3338TIP3 OH266587 5.291 5.430 10.903 -0.5371 0.3053 0.4340 3338TIP3 H166588 5.381 5.430 10.871 -0.8049 0.6991 -0.3457 3338TIP3 H266589 5.297 5.471 10.990 0.1987 -0.8129 0.9216 3339TIP3 OH266590 7.870 10.256 12.415 0.3670 0.1444 -0.6722 3339TIP3 H166591 7.929 10.241 12.341 0.1041 -1.6098 -0.5871 3339TIP3 H266592 7.791 10.206 12.393 -1.2632 2.6297 -0.8937 3340TIP3 OH266593 3.835 3.039 13.493 0.4845 -0.1012 -0.3503 3340TIP3 H166594 3.872 2.979 13.558 1.9440 0.9563 -0.1498 3340TIP3 H266595 3.746 3.008 13.479 0.0263 -0.2222 2.3555 3341TIP3 OH266596 11.115 3.761 12.381 0.2657 0.2467 -0.2403 3341TIP3 H166597 11.108 3.811 12.463 -2.6669 -1.4858 0.7045 3341TIP3 H266598 11.099 3.670 12.407 -0.3809 -0.4099 -2.6957 3342TIP3 OH266599 8.767 6.686 8.976 0.1832 0.3541 0.5797 3342TIP3 H166600 8.810 6.678 8.891 -0.0027 0.6247 0.4576 3342TIP3 H266601 8.839 6.695 9.039 0.3310 -0.3188 0.5072 3343TIP3 OH266602 10.886 8.791 2.180 -0.0177 -0.4770 -0.0123 3343TIP3 H166603 10.967 8.754 2.216 0.6567 -0.3436 -1.3182 3343TIP3 H266604 10.825 8.717 2.181 0.5863 -1.0010 -0.3932 3344TIP3 OH266605 9.280 2.899 10.400 0.2482 -0.0690 -0.3915 3344TIP3 H166606 9.349 2.960 10.424 -0.4128 0.3239 0.6238 3344TIP3 H266607 9.199 2.949 10.413 -0.3288 -1.2639 0.8633 3345TIP3 OH266608 1.128 7.850 9.605 0.4963 0.0683 0.1505 3345TIP3 H166609 1.175 7.933 9.616 -0.2920 0.7067 -1.0729 3345TIP3 H266610 1.085 7.858 9.520 0.9148 -1.8688 -0.2754 3346TIP3 OH266611 4.535 2.964 1.912 -0.4619 -0.8157 0.1644 3346TIP3 H166612 4.539 2.974 1.817 -2.7248 -2.3256 -0.1752 3346TIP3 H266613 4.465 3.023 1.939 -1.1168 -1.7545 0.5939 3347TIP3 OH266614 1.782 6.928 8.967 0.6208 -0.5044 0.2455 3347TIP3 H166615 1.837 6.855 8.937 0.9520 0.2295 -1.0179 3347TIP3 H266616 1.837 7.006 8.956 -0.8076 0.3292 -1.5976 3348TIP3 OH266617 9.138 8.284 13.362 0.5126 0.2238 -0.0703 3348TIP3 H166618 9.223 8.243 13.347 1.2570 1.5896 0.2191 3348TIP3 H266619 9.144 8.321 13.449 0.0330 1.3010 -0.4749 3349TIP3 OH266620 5.255 8.328 11.045 0.0880 -0.3260 0.0063 3349TIP3 H166621 5.290 8.380 10.972 0.8491 1.1255 1.3510 3349TIP3 H266622 5.324 8.266 11.066 0.9067 0.8734 1.0239 3350TIP3 OH266623 2.007 11.171 12.266 -0.5602 -0.0990 -0.0367 3350TIP3 H166624 1.915 11.157 12.243 -0.4813 0.7456 -0.8788 3350TIP3 H266625 2.028 11.257 12.231 -0.2173 0.9483 2.5251 3351TIP3 OH266626 1.312 1.542 9.787 -0.1464 -0.2411 -0.1619 3351TIP3 H166627 1.281 1.611 9.847 1.5475 0.6914 -0.3130 3351TIP3 H266628 1.274 1.462 9.823 -0.6939 0.5243 1.0823 3352TIP3 OH266629 6.816 8.984 0.434 0.1526 -0.0522 0.1407 3352TIP3 H166630 6.834 9.051 0.369 -0.7431 -1.8924 -2.1266 3352TIP3 H266631 6.770 8.915 0.386 0.2692 -1.9250 2.5274 3353TIP3 OH266632 11.287 8.431 8.678 0.2118 0.2553 0.2041 3353TIP3 H166633 11.306 8.338 8.690 -0.1148 0.3941 2.2275 3353TIP3 H266634 11.348 8.476 8.736 -0.9581 1.1684 0.7880 3354TIP3 OH266635 11.067 5.626 8.807 0.5197 0.7040 0.4414 3354TIP3 H166636 11.017 5.610 8.727 1.4649 -1.4886 0.2160 3354TIP3 H266637 11.119 5.704 8.787 0.1457 0.6632 -0.7873 3355TIP3 OH266638 3.007 5.265 9.411 0.1232 -0.0383 -0.6263 3355TIP3 H166639 2.911 5.256 9.404 0.0790 -0.5058 0.3620 3355TIP3 H266640 3.039 5.176 9.397 0.2920 -0.1930 0.6155 3356TIP3 OH266641 8.688 5.596 9.122 0.2510 -0.5300 0.4255 3356TIP3 H166642 8.657 5.675 9.078 -0.7258 -0.7194 0.7527 3356TIP3 H266643 8.772 5.622 9.162 0.7940 -0.1587 -0.9039 3357TIP3 OH266644 10.750 8.005 0.591 -0.4939 -0.1055 -0.0511 3357TIP3 H166645 10.726 7.927 0.541 1.8773 -0.3105 -1.0375 3357TIP3 H266646 10.809 7.971 0.660 0.9512 0.8057 -0.7879 3358TIP3 OH266647 2.642 5.354 0.081 -1.0194 0.0931 0.2393 3358TIP3 H166648 2.675 5.312 0.002 0.6302 3.0592 -0.8245 3358TIP3 H266649 2.594 5.430 0.049 -1.7853 0.4208 2.0684 3359TIP3 OH266650 10.035 3.330 11.197 -0.2779 0.1687 -0.2423 3359TIP3 H166651 9.969 3.329 11.267 0.4537 0.5714 0.4654 3359TIP3 H266652 9.986 3.305 11.119 -1.1430 -0.1612 0.3808 3360TIP3 OH266653 1.960 4.649 8.365 -0.0277 0.8096 0.0982 3360TIP3 H166654 1.893 4.580 8.367 0.1532 0.5918 -0.8547 3360TIP3 H266655 2.034 4.611 8.413 -0.8455 1.3674 1.8878 3361TIP3 OH266656 2.100 8.963 10.272 0.0801 0.0419 -0.3583 3361TIP3 H166657 2.038 8.920 10.214 -0.2453 -0.5475 0.4039 3361TIP3 H266658 2.126 8.896 10.335 -0.8013 1.0442 1.1528 3362TIP3 OH266659 9.983 11.475 9.440 -0.3514 0.2494 -0.2000 3362TIP3 H166660 10.044 11.542 9.408 0.0991 -0.6098 -1.2120 3362TIP3 H266661 10.036 11.395 9.443 -1.4701 -0.5812 -1.3757 3363TIP3 OH266662 3.432 2.628 9.344 0.4321 0.2222 0.1641 3363TIP3 H166663 3.336 2.629 9.347 0.4611 1.4242 2.5081 3363TIP3 H266664 3.457 2.720 9.354 1.8520 -0.1743 0.4213 3364TIP3 OH266665 9.880 6.368 9.213 -0.7258 -0.2007 -0.5823 3364TIP3 H166666 9.801 6.361 9.268 -0.1229 -1.1593 0.2051 3364TIP3 H266667 9.911 6.457 9.226 -0.1938 -0.6053 1.2619 3365TIP3 OH266668 4.573 5.828 4.349 -0.4354 0.1966 -0.0464 3365TIP3 H166669 4.661 5.858 4.371 -1.3019 2.0546 1.1834 3365TIP3 H266670 4.545 5.778 4.426 -0.5222 -0.2476 -0.3631 3366TIP3 OH266671 2.275 6.985 10.078 0.1642 0.2252 0.7276 3366TIP3 H166672 2.250 7.054 10.016 1.1495 -0.8735 -0.9671 3366TIP3 H266673 2.328 7.031 10.143 1.2826 1.0055 -0.6785 3367TIP3 OH266674 6.449 0.800 11.066 -0.5219 0.5492 0.1039 3367TIP3 H166675 6.444 0.856 11.144 -0.0562 0.5722 0.1174 3367TIP3 H266676 6.366 0.752 11.066 0.1738 -0.7165 1.5734 3368TIP3 OH266677 11.412 1.204 2.232 -0.0127 -0.7076 0.5400 3368TIP3 H166678 11.392 1.293 2.262 1.2669 -0.3991 0.5511 3368TIP3 H266679 11.506 1.196 2.244 0.1888 -1.3968 -1.2413 3369TIP3 OH266680 9.304 6.317 11.088 -0.2313 0.0316 0.1391 3369TIP3 H166681 9.376 6.373 11.116 -0.7092 0.8726 -0.2920 3369TIP3 H266682 9.255 6.369 11.025 -0.3830 -1.0536 -0.6834 3370TIP3 OH266683 9.233 7.042 9.646 0.0908 0.7395 0.3209 3370TIP3 H166684 9.165 7.041 9.579 1.7755 1.5865 -1.5191 3370TIP3 H266685 9.186 7.036 9.729 -2.1445 0.5646 -0.8867 3371TIP3 OH266686 9.558 5.425 12.743 0.1793 0.2979 0.6869 3371TIP3 H166687 9.518 5.512 12.745 -2.2318 -0.7140 0.2901 3371TIP3 H266688 9.560 5.402 12.650 0.9084 -0.0547 0.7812 3372TIP3 OH266689 8.664 5.554 3.864 0.5953 0.5905 0.2879 3372TIP3 H166690 8.702 5.471 3.893 1.6382 -0.2650 -3.1115 3372TIP3 H266691 8.723 5.620 3.901 1.8245 -0.3912 0.1590 3373TIP3 OH266692 10.775 9.497 10.335 0.1065 0.5192 -0.1990 3373TIP3 H166693 10.850 9.440 10.347 -0.7130 -0.2238 1.9534 3373TIP3 H266694 10.800 9.579 10.378 -0.2997 0.2709 0.5205 3374TIP3 OH266695 4.270 9.742 2.260 -0.3987 0.0815 -0.5965 3374TIP3 H166696 4.284 9.677 2.329 -2.2096 -0.5481 -0.7712 3374TIP3 H266697 4.356 9.782 2.247 0.1201 -0.1625 1.6229 3375TIP3 OH266698 7.057 5.360 10.666 -0.4887 -0.0145 0.3865 3375TIP3 H166699 7.105 5.316 10.735 1.8939 -1.0646 -1.7636 3375TIP3 H266700 6.995 5.295 10.634 0.2380 -0.4784 -0.1304 3376TIP3 OH266701 5.338 0.713 10.468 0.5355 0.2367 0.5077 3376TIP3 H166702 5.367 0.655 10.538 0.9327 -0.9110 -0.5669 3376TIP3 H266703 5.249 0.737 10.493 1.4500 1.7514 2.5614 3377TIP3 OH266704 8.585 4.995 9.500 -0.0246 0.0890 0.5056 3377TIP3 H166705 8.622 5.052 9.433 -2.5397 -0.0514 -1.1059 3377TIP3 H266706 8.647 4.922 9.506 0.5850 0.4251 -1.1940 3378TIP3 OH266707 0.924 7.448 2.416 0.0295 0.2418 0.6079 3378TIP3 H166708 0.919 7.541 2.440 0.5497 0.2798 0.5784 3378TIP3 H266709 0.882 7.403 2.490 -0.8001 0.5325 0.3308 3379TIP3 OH266710 8.766 7.012 8.661 -0.3028 0.2471 -0.1245 3379TIP3 H166711 8.816 6.938 8.696 -1.4019 0.3043 1.6931 3379TIP3 H266712 8.740 7.062 8.738 -3.5523 -0.0414 -0.8907 3380TIP3 OH266713 8.813 5.995 10.234 0.0774 -0.1488 0.1681 3380TIP3 H166714 8.884 6.040 10.281 0.4327 -0.7539 0.2170 3380TIP3 H266715 8.785 6.059 10.168 -1.0070 1.0443 1.7204 3381TIP3 OH266716 9.065 2.447 9.371 0.5470 -0.4262 -0.4242 3381TIP3 H166717 8.999 2.461 9.303 -0.2676 -0.8929 0.2599 3381TIP3 H266718 9.148 2.443 9.323 0.0395 -0.2825 -1.3386 3382TIP3 OH266719 3.680 6.209 12.926 0.5707 0.4502 0.4704 3382TIP3 H166720 3.673 6.252 12.841 -0.3204 -0.4212 0.0817 3382TIP3 H266721 3.601 6.236 12.973 1.4169 1.5173 1.3220 3383TIP3 OH266722 5.984 5.641 2.873 0.6803 0.3537 0.4908 3383TIP3 H166723 6.039 5.641 2.795 0.0956 -0.8212 0.0657 3383TIP3 H266724 5.944 5.554 2.875 -0.2494 0.7795 1.4369 3384TIP3 OH266725 5.912 0.329 1.946 0.2548 0.2956 0.2825 3384TIP3 H166726 5.971 0.278 1.889 -0.2356 -1.3700 1.1995 3384TIP3 H266727 5.880 0.265 2.010 0.2596 1.9547 2.0259 3385TIP3 OH266728 0.505 5.054 13.205 0.3153 0.4241 0.1916 3385TIP3 H166729 0.548 4.969 13.192 1.1040 0.9835 -1.0527 3385TIP3 H266730 0.546 5.090 13.284 -0.8026 -0.7960 1.3753 3386TIP3 OH266731 4.019 3.628 10.775 0.0812 0.2526 -0.3692 3386TIP3 H166732 4.083 3.680 10.726 -1.7715 2.5177 -0.5443 3386TIP3 H266733 4.028 3.659 10.865 1.3306 -1.6864 0.2237 3387TIP3 OH266734 10.104 11.477 3.045 -0.7804 0.0444 0.0792 3387TIP3 H166735 10.087 11.390 3.009 0.3816 -0.7297 1.2978 3387TIP3 H266736 10.180 11.509 2.996 0.8878 -1.0662 1.8163 3388TIP3 OH266737 0.436 2.122 12.932 -0.0324 0.0482 -0.1835 3388TIP3 H166738 0.434 2.200 12.988 0.3622 0.0732 -0.1998 3388TIP3 H266739 0.528 2.094 12.933 -0.1028 -0.2029 -0.4744 3389TIP3 OH266740 9.846 3.131 10.626 -0.4036 0.6358 0.3429 3389TIP3 H166741 9.895 3.212 10.616 0.3896 0.0082 -1.2914 3389TIP3 H266742 9.893 3.068 10.571 -1.9008 -0.5200 0.3223 3390TIP3 OH266743 8.249 7.792 9.605 0.2413 -0.2723 0.1611 3390TIP3 H166744 8.192 7.851 9.556 -0.2389 -0.6764 0.2266 3390TIP3 H266745 8.309 7.757 9.539 1.1582 1.0038 0.2796 3391TIP3 OH266746 4.107 5.718 9.405 -0.1184 0.1633 0.4211 3391TIP3 H166747 4.134 5.717 9.497 0.4995 1.3962 0.2746 3391TIP3 H266748 4.185 5.692 9.357 -0.8076 -1.8391 0.2833 3392TIP3 OH266749 8.761 3.487 9.441 0.1341 -0.1862 0.3163 3392TIP3 H166750 8.848 3.522 9.461 0.2305 -0.5209 0.4807 3392TIP3 H266751 8.708 3.512 9.517 0.3777 -1.0179 0.7683 3393TIP3 OH266752 3.604 4.107 11.379 0.3109 -0.7686 -0.2574 3393TIP3 H166753 3.589 4.022 11.339 1.1916 -0.1428 -2.0222 3393TIP3 H266754 3.691 4.101 11.417 0.0704 -0.8755 0.2952 3394TIP3 OH266755 1.706 10.809 1.974 0.2054 -0.3888 0.1741 3394TIP3 H166756 1.623 10.763 1.970 -0.8616 1.0826 2.7995 3394TIP3 H266757 1.733 10.802 2.065 2.2318 0.4186 -0.3157 3395TIP3 OH266758 3.897 2.041 9.145 -0.0356 0.3293 -0.2028 3395TIP3 H166759 3.881 2.004 9.232 0.6130 1.4294 0.4065 3395TIP3 H266760 3.865 2.131 9.152 1.4886 0.9192 -0.6051 3396TIP3 OH266761 1.106 4.436 10.229 0.3412 -0.2972 0.4051 3396TIP3 H166762 1.187 4.402 10.268 0.6942 -2.9500 -2.2783 3396TIP3 H266763 1.047 4.361 10.227 -0.9649 0.7054 -0.6977 3397TIP3 OH266764 10.166 5.612 10.112 -0.2001 0.1926 0.5865 3397TIP3 H166765 10.186 5.573 10.197 -0.0302 1.3039 1.0814 3397TIP3 H266766 10.251 5.642 10.079 -0.2066 -0.5849 -0.1694 3398TIP3 OH266767 4.758 2.572 11.331 0.1617 0.3772 0.0280 3398TIP3 H166768 4.705 2.533 11.401 0.8964 -1.8314 -0.5572 3398TIP3 H266769 4.766 2.664 11.356 -0.7924 -0.0206 2.0812 3399TIP3 OH266770 10.293 0.196 9.700 0.1533 0.5000 -0.4623 3399TIP3 H166771 10.268 0.107 9.675 -0.4821 0.6207 -0.2645 3399TIP3 H266772 10.300 0.194 9.795 -0.5093 0.8215 -0.4014 3400TIP3 OH266773 7.884 8.355 1.388 -0.4402 -0.4106 0.6548 3400TIP3 H166774 7.890 8.274 1.437 -0.6080 0.3429 1.9605 3400TIP3 H266775 7.935 8.418 1.439 -0.1767 0.2767 -0.4164 3401TIP3 OH266776 8.045 4.379 9.311 -0.5806 0.0889 0.4047 3401TIP3 H166777 8.115 4.364 9.375 -0.0771 1.5680 0.2358 3401TIP3 H266778 7.988 4.443 9.352 -1.0468 -0.0256 -0.0566 3402TIP3 OH266779 4.459 5.830 0.633 0.1451 0.7068 0.2856 3402TIP3 H166780 4.407 5.895 0.679 0.4156 0.1857 1.3564 3402TIP3 H266781 4.550 5.857 0.649 0.2798 2.1395 -2.3227 3403TIP3 OH266782 1.333 2.285 8.553 -0.9195 0.4014 -0.0594 3403TIP3 H166783 1.358 2.203 8.510 -2.9137 -1.1760 1.5596 3403TIP3 H266784 1.337 2.266 8.646 0.4002 2.8048 0.4658 3404TIP3 OH266785 2.929 2.947 11.016 0.5115 0.1497 -0.1308 3404TIP3 H166786 3.023 2.944 11.035 0.8809 0.6160 -1.7105 3404TIP3 H266787 2.915 3.035 10.981 -0.1274 -0.5540 -1.7127 3405TIP3 OH266788 0.845 4.610 11.419 -0.7920 0.2473 -0.2443 3405TIP3 H166789 0.838 4.628 11.325 -1.9143 1.1117 -0.0245 3405TIP3 H266790 0.764 4.562 11.440 -0.3629 -0.2868 0.2129 3406TIP3 OH266791 11.279 8.231 11.944 0.1667 0.2539 -0.1865 3406TIP3 H166792 11.273 8.323 11.971 -0.0355 0.0044 0.6208 3406TIP3 H266793 11.300 8.236 11.850 0.4859 1.1205 -0.0838 3407TIP3 OH266794 1.863 3.984 12.722 0.1521 -0.4171 0.3257 3407TIP3 H166795 1.876 4.013 12.632 -2.0328 -0.6589 -0.1287 3407TIP3 H266796 1.946 4.004 12.766 0.7890 0.9914 -1.3886 3408TIP3 OH266797 5.504 9.379 1.744 0.3493 0.5787 0.2006 3408TIP3 H166798 5.506 9.285 1.762 0.0454 0.5683 0.1766 3408TIP3 H266799 5.430 9.391 1.685 0.1639 0.8823 0.4902 3409TIP3 OH266800 7.047 7.881 9.992 -0.1393 0.2658 -0.3672 3409TIP3 H166801 7.054 7.874 10.087 0.5793 0.1695 -0.4223 3409TIP3 H266802 7.053 7.790 9.961 -0.2748 0.3056 -0.5127 3410TIP3 OH266803 4.553 6.443 1.836 0.4606 -0.0912 -0.1064 3410TIP3 H166804 4.611 6.409 1.904 0.0904 0.3035 0.4145 3410TIP3 H266805 4.466 6.409 1.859 0.3703 -0.1486 -0.5187 3411TIP3 OH266806 10.164 7.718 9.817 -0.3722 -0.0061 -0.1636 3411TIP3 H166807 10.213 7.796 9.842 -1.5601 0.2553 1.5013 3411TIP3 H266808 10.230 7.658 9.783 1.4109 -0.2373 3.3051 3412TIP3 OH266809 4.708 2.565 9.781 0.5539 -0.1095 -0.4130 3412TIP3 H166810 4.766 2.511 9.836 0.1679 0.8480 1.0061 3412TIP3 H266811 4.746 2.561 9.694 1.0441 -1.9322 -0.1482 3413TIP3 OH266812 7.469 3.699 9.384 -0.0646 -0.2654 0.1498 3413TIP3 H166813 7.383 3.735 9.364 -0.7132 -0.9339 1.5703 3413TIP3 H266814 7.515 3.771 9.428 -0.8824 -0.6744 1.7766 3414TIP3 OH266815 3.737 3.922 12.877 -0.7582 0.6216 0.3280 3414TIP3 H166816 3.670 3.908 12.944 -0.1523 0.4011 0.8960 3414TIP3 H266817 3.696 3.891 12.795 -1.6726 1.3352 0.5042 3415TIP3 OH266818 9.744 7.607 10.196 0.0932 0.5071 -0.1214 3415TIP3 H166819 9.815 7.589 10.134 0.2748 0.0517 0.2104 3415TIP3 H266820 9.675 7.648 10.143 1.0872 2.1527 -0.2301 3416TIP3 OH266821 2.484 5.508 1.084 0.1135 -1.4671 -0.2151 3416TIP3 H166822 2.564 5.541 1.125 -0.3928 0.1636 -0.4826 3416TIP3 H266823 2.476 5.559 1.004 -0.7722 -2.2062 -0.6142 3417TIP3 OH266824 11.390 0.905 9.319 0.1322 0.4036 0.1268 3417TIP3 H166825 11.322 0.903 9.386 0.9793 0.4397 1.0050 3417TIP3 H266826 11.352 0.957 9.248 -0.0468 2.0844 1.4033 3418TIP3 OH266827 4.851 2.894 0.707 -0.2640 -0.0032 0.4259 3418TIP3 H166828 4.810 2.957 0.649 -0.8176 -0.0133 0.8019 3418TIP3 H266829 4.781 2.833 0.731 -0.0803 0.0716 1.1913 3419TIP3 OH266830 3.051 10.551 12.569 -0.2494 0.5022 0.0152 3419TIP3 H166831 3.076 10.552 12.477 0.2907 -0.8428 0.1181 3419TIP3 H266832 2.969 10.502 12.571 -0.4677 0.8752 0.2000 3420TIP3 OH266833 8.402 5.884 11.634 -0.9665 0.1823 0.1363 3420TIP3 H166834 8.424 5.794 11.609 0.3263 0.0105 1.7065 3420TIP3 H266835 8.353 5.918 11.559 0.6158 -1.0249 -1.5521 3421TIP3 OH266836 9.290 8.094 10.745 -0.4537 0.4807 0.5048 3421TIP3 H166837 9.280 8.090 10.650 0.9351 0.3046 0.3464 3421TIP3 H266838 9.246 8.175 10.770 0.5199 1.3565 -0.4961 3422TIP3 OH266839 1.826 7.235 9.179 0.6862 0.4644 0.2421 3422TIP3 H166840 1.771 7.263 9.252 -0.1152 -0.9432 0.2252 3422TIP3 H266841 1.840 7.141 9.195 -0.8891 -0.2873 -2.2187 3423TIP3 OH266842 2.303 7.282 10.088 0.2182 0.0882 -0.2339 3423TIP3 H166843 2.344 7.277 10.174 2.1017 0.9822 -1.0336 3423TIP3 H266844 2.257 7.366 10.088 -0.3707 -0.2286 0.1320 3424TIP3 OH266845 3.368 0.794 11.965 0.4014 0.2255 -0.0125 3424TIP3 H166846 3.364 0.719 12.025 0.9849 -0.2957 -0.6102 3424TIP3 H266847 3.286 0.790 11.916 0.1711 0.3257 0.3619 3425TIP3 OH266848 3.378 4.831 0.372 -0.0280 0.3813 0.5305 3425TIP3 H166849 3.310 4.898 0.379 1.0245 1.6682 -0.8775 3425TIP3 H266850 3.446 4.860 0.432 -0.4601 -0.6342 1.5540 3426TIP3 OH266851 1.093 5.389 9.700 -0.5866 -0.0951 -0.6118 3426TIP3 H166852 1.098 5.445 9.778 1.7320 -0.3338 -0.5031 3426TIP3 H266853 1.184 5.365 9.683 -1.3472 -2.5699 -1.5990 3427TIP3 OH266854 3.398 4.943 9.752 0.2280 0.4371 -0.4009 3427TIP3 H166855 3.373 4.863 9.797 0.4448 -0.4791 -1.8594 3427TIP3 H266856 3.445 4.994 9.818 1.1001 -1.1433 0.2357 3428TIP3 OH266857 1.656 3.916 0.016 0.1411 -0.2549 -0.1810 3428TIP3 H166858 1.627 3.875 -0.066 1.4303 0.1500 -0.8814 3428TIP3 H266859 1.577 3.927 0.067 -0.9232 0.6838 -1.9175 3429TIP3 OH266860 1.305 4.239 10.760 -0.2766 0.3876 0.1086 3429TIP3 H166861 1.304 4.329 10.728 1.0457 -0.6086 -3.1184 3429TIP3 H266862 1.394 4.225 10.790 -0.2245 -0.0901 -0.2514 3430TIP3 OH266863 2.871 1.464 3.237 0.1684 -0.1659 0.6189 3430TIP3 H166864 2.852 1.380 3.197 0.5328 -0.2560 0.6286 3430TIP3 H266865 2.857 1.450 3.331 0.4992 -0.2964 0.6511 3431TIP3 OH266866 8.714 8.878 13.405 0.2308 0.7613 0.1671 3431TIP3 H166867 8.759 8.936 13.343 0.7945 -0.2801 -0.4416 3431TIP3 H266868 8.622 8.903 13.400 0.7863 3.8474 2.4088 3432TIP3 OH266869 10.016 10.120 12.922 -0.1632 -0.2675 0.1862 3432TIP3 H166870 9.938 10.093 12.874 -0.0503 -0.7652 0.2783 3432TIP3 H266871 10.072 10.162 12.856 -0.6688 0.4500 0.1990 3433TIP3 OH266872 4.068 4.532 9.676 -0.1966 -0.0486 -0.0408 3433TIP3 H166873 4.049 4.463 9.739 1.2771 -0.7243 -0.3037 3433TIP3 H266874 4.119 4.597 9.726 -0.2803 0.1199 -0.1723 3434TIP3 OH266875 3.278 1.446 9.755 0.3270 0.2834 -0.8657 3434TIP3 H166876 3.235 1.457 9.669 -0.6752 -0.3358 -0.4669 3434TIP3 H266877 3.278 1.534 9.793 -0.0204 0.4075 -1.1433 3435TIP3 OH266878 1.816 0.201 2.695 0.0093 0.3366 1.0079 3435TIP3 H166879 1.845 0.216 2.785 1.2572 -0.4394 0.7683 3435TIP3 H266880 1.812 0.106 2.687 0.1720 0.3944 0.1779 3436TIP3 OH266881 11.098 9.723 10.600 0.1009 0.3043 0.8439 3436TIP3 H166882 11.159 9.662 10.558 -1.1675 -0.4870 0.0591 3436TIP3 H266883 11.082 9.686 10.687 -0.1533 -0.1488 0.6111 3437TIP3 OH266884 3.294 0.385 12.608 -0.3628 -0.0366 0.0889 3437TIP3 H166885 3.208 0.416 12.581 -1.0672 -0.6156 1.5881 3437TIP3 H266886 3.282 0.292 12.627 -0.0452 0.3848 2.6925 3438TIP3 OH266887 1.866 2.010 12.256 -0.4687 -0.3476 0.0689 3438TIP3 H166888 1.771 2.006 12.250 -0.3588 -2.8143 -2.0259 3438TIP3 H266889 1.890 2.094 12.216 -1.7112 -0.4284 -0.8948 3439TIP3 OH266890 4.062 5.112 0.658 -0.0094 -0.4211 -0.1898 3439TIP3 H166891 4.130 5.091 0.723 -2.7633 -0.5609 2.8973 3439TIP3 H266892 4.019 5.028 0.642 0.2085 -0.2562 -1.8219 3440TIP3 OH266893 7.338 6.028 1.847 -0.6369 0.4635 0.1984 3440TIP3 H166894 7.404 5.962 1.867 1.0842 1.8143 -0.6819 3440TIP3 H266895 7.277 6.025 1.920 -0.1626 -1.5087 0.5681 3441TIP3 OH266896 1.137 3.706 10.908 -0.3724 -0.2115 0.1173 3441TIP3 H166897 1.044 3.719 10.890 -0.8775 -3.9436 -0.6877 3441TIP3 H266898 1.140 3.682 11.001 -0.0871 0.5277 0.3097 3442TIP3 OH266899 10.932 2.695 1.136 -0.1695 0.0857 -0.9084 3442TIP3 H166900 11.022 2.691 1.101 0.2254 1.7973 -0.1846 3442TIP3 H266901 10.934 2.766 1.199 -1.8461 -0.4310 -0.2163 3443TIP3 OH266902 7.101 1.059 13.431 0.0024 -0.6279 -0.0664 3443TIP3 H166903 7.195 1.063 13.451 -0.1377 -0.9176 0.7067 3443TIP3 H266904 7.067 1.143 13.459 0.2680 0.0676 -1.7441 3444TIP3 OH266905 0.794 10.147 9.767 -0.1973 -0.2534 -0.4614 3444TIP3 H166906 0.876 10.116 9.731 -0.5521 1.2835 -2.7952 3444TIP3 H266907 0.803 10.242 9.769 -1.6014 -0.1057 0.0203 3445TIP3 OH266908 4.502 4.959 11.156 -0.4604 -0.1154 0.2556 3445TIP3 H166909 4.471 5.048 11.166 -0.0028 0.2796 -1.5593 3445TIP3 H266910 4.553 4.942 11.236 -0.2588 1.3634 0.4587 3446TIP3 OH266911 2.616 5.999 10.697 -0.7468 -0.0829 -0.2345 3446TIP3 H166912 2.693 6.041 10.658 -0.2102 0.6857 1.5674 3446TIP3 H266913 2.618 6.026 10.789 -2.2128 -1.4656 0.2382 3447TIP3 OH266914 2.034 4.427 11.542 -1.1130 0.3095 0.3035 3447TIP3 H166915 2.114 4.477 11.561 -1.2924 0.8251 -0.2721 3447TIP3 H266916 1.964 4.476 11.584 -1.0863 -0.3900 1.2055 3448TIP3 OH266917 10.674 7.359 9.180 -0.3227 -0.0840 0.0374 3448TIP3 H166918 10.638 7.288 9.127 0.6691 -1.3779 1.0072 3448TIP3 H266919 10.756 7.382 9.138 -1.1907 1.3485 -0.9415 3449TIP3 OH266920 0.634 0.615 10.581 -0.2849 -0.5355 0.0096 3449TIP3 H166921 0.615 0.618 10.675 -0.6489 -0.2823 -0.0686 3449TIP3 H266922 0.616 0.525 10.556 0.4615 -0.7786 0.3089 3450TIP3 OH266923 10.817 10.490 10.650 0.1028 -0.2994 -0.3998 3450TIP3 H166924 10.862 10.408 10.631 -1.1684 -1.8673 2.6953 3450TIP3 H266925 10.732 10.482 10.607 0.1081 -0.4127 -0.3875 3451TIP3 OH266926 1.299 11.084 0.746 -0.1402 -0.4550 -0.0902 3451TIP3 H166927 1.287 11.154 0.810 1.0149 0.8355 -1.2336 3451TIP3 H266928 1.308 11.005 0.799 -0.8323 0.3277 1.2530 3452TIP3 OH266929 0.562 4.990 12.115 0.5923 -0.4691 -0.0246 3452TIP3 H166930 0.628 4.921 12.103 0.5680 -0.4669 -0.1728 3452TIP3 H266931 0.524 5.002 12.028 -0.3306 -1.1907 0.2597 3453TIP3 OH266932 8.867 9.630 4.084 0.2069 -0.0490 0.4562 3453TIP3 H166933 8.856 9.557 4.023 1.1313 0.3385 -0.2010 3453TIP3 H266934 8.778 9.662 4.100 -0.0779 -0.3192 -0.4964 3454TIP3 OH266935 5.963 2.463 10.483 0.1509 -0.2129 0.2181 3454TIP3 H166936 5.935 2.507 10.563 1.2566 -0.8732 0.9925 3454TIP3 H266937 6.001 2.380 10.513 -2.4779 -2.0774 -1.2356 3455TIP3 OH266938 2.924 8.885 11.401 0.2303 0.0721 -0.3196 3455TIP3 H166939 2.874 8.885 11.483 1.6063 -0.7039 0.5482 3455TIP3 H266940 2.993 8.821 11.415 -0.8124 -1.7810 -2.9237 3456TIP3 OH266941 0.486 4.910 9.786 -0.5703 0.1687 0.6844 3456TIP3 H166942 0.394 4.919 9.812 -0.3479 -0.9591 2.0010 3456TIP3 H266943 0.513 4.998 9.761 -1.3711 0.9869 2.5438 3457TIP3 OH266944 3.655 0.480 10.592 -0.3002 0.3896 -0.0742 3457TIP3 H166945 3.724 0.544 10.607 -1.4163 1.6146 0.0690 3457TIP3 H266946 3.677 0.407 10.649 0.7152 0.8714 0.1700 3458TIP3 OH266947 2.042 5.558 11.421 -0.3431 -0.0429 -0.0400 3458TIP3 H166948 2.001 5.509 11.350 1.8388 0.5821 -1.8767 3458TIP3 H266949 2.017 5.649 11.405 -3.8278 -0.2438 2.9659 3459TIP3 OH266950 5.091 3.086 9.847 -0.2823 -0.7335 -0.1039 3459TIP3 H166951 5.014 3.144 9.846 -0.5488 -0.8938 2.8106 3459TIP3 H266952 5.058 3.004 9.884 1.1652 -0.9757 0.7123 3460TIP3 OH266953 1.801 8.813 11.142 0.1596 -0.5420 0.3443 3460TIP3 H166954 1.831 8.723 11.151 -2.4502 -1.4748 0.7411 3460TIP3 H266955 1.706 8.808 11.156 -0.3288 2.0214 -1.2857 3461TIP3 OH266956 3.802 7.189 1.271 -0.7071 -0.6923 0.0943 3461TIP3 H166957 3.712 7.221 1.268 -0.3917 0.1761 -0.3321 3461TIP3 H266958 3.851 7.258 1.317 -0.3990 -1.5370 1.0926 3462TIP3 OH266959 1.896 8.086 10.244 0.2140 -0.0245 -0.2891 3462TIP3 H166960 1.883 8.076 10.338 -0.7951 0.9000 -0.3106 3462TIP3 H266961 1.938 8.172 10.235 0.1170 -0.0151 -0.6879 3463TIP3 OH266962 2.561 5.159 9.259 0.2517 0.1910 0.3071 3463TIP3 H166963 2.503 5.105 9.205 -0.4916 -0.6052 1.8301 3463TIP3 H266964 2.631 5.186 9.199 0.2786 -1.8941 -0.7169 3464TIP3 OH266965 2.459 6.313 10.982 -0.4221 -0.8381 -0.2045 3464TIP3 H166966 2.475 6.349 10.895 -0.6718 -0.4611 -0.0993 3464TIP3 H266967 2.486 6.384 11.041 0.4851 -1.3682 0.0495 3465TIP3 OH266968 1.975 4.997 11.241 0.1282 0.9673 0.2662 3465TIP3 H166969 1.989 5.069 11.180 0.3722 -0.0251 -0.8848 3465TIP3 H266970 1.961 5.039 11.326 -0.3520 2.3813 -0.4923 3466TIP3 OH266971 6.235 3.784 2.181 0.2907 0.6718 0.0467 3466TIP3 H166972 6.282 3.845 2.124 -0.0193 1.5345 0.6908 3466TIP3 H266973 6.144 3.789 2.152 -0.0720 1.9359 1.2650 3467TIP3 OH266974 1.972 7.995 12.458 -0.0215 0.0017 -0.0789 3467TIP3 H166975 2.003 8.048 12.385 0.1934 0.0032 0.0112 3467TIP3 H266976 2.041 8.003 12.524 0.1113 -0.5596 -0.1478 3468TIP3 OH266977 0.758 10.370 11.797 -0.4497 0.1904 -0.7277 3468TIP3 H166978 0.715 10.446 11.836 -0.5901 -0.9936 1.5991 3468TIP3 H266979 0.695 10.299 11.806 0.3908 -0.6230 -1.1266 3469TIP3 OH266980 6.478 3.502 13.201 0.2637 0.0304 -0.4934 3469TIP3 H166981 6.458 3.581 13.150 -2.1447 0.1171 0.4666 3469TIP3 H266982 6.393 3.473 13.234 1.4387 -1.4365 1.4113 3470TIP3 OH266983 0.295 9.329 11.353 0.3753 -0.0314 -0.2969 3470TIP3 H166984 0.278 9.396 11.287 -1.8024 -1.7529 -1.6493 3470TIP3 H266985 0.338 9.376 11.424 -0.6636 2.7144 -1.3320 3471TIP3 OH266986 7.092 8.441 11.528 -0.2498 0.0664 0.1174 3471TIP3 H166987 7.060 8.470 11.614 0.8961 -2.7005 1.6132 3471TIP3 H266988 7.186 8.456 11.531 0.0291 -1.5368 0.0357 3472TIP3 OH266989 7.731 6.239 0.132 -0.0971 -0.9589 -0.3569 3472TIP3 H166990 7.792 6.222 0.203 0.6299 -1.1003 -1.0079 3472TIP3 H266991 7.645 6.235 0.173 0.2649 -2.0585 0.3173 3473TIP3 OH266992 10.944 4.085 11.364 0.1146 -0.0967 0.5418 3473TIP3 H166993 10.858 4.073 11.403 -0.7564 1.8277 -0.6725 3473TIP3 H266994 10.932 4.065 11.271 0.8312 0.7754 0.2447 3474TIP3 OH266995 11.434 4.495 10.248 0.0763 -0.2185 0.2503 3474TIP3 H166996 11.345 4.504 10.281 0.0904 -0.6900 0.4211 3474TIP3 H266997 11.442 4.563 10.181 -0.3966 -0.1476 0.2665 3475TIP3 OH266998 11.428 1.816 11.226 -0.1354 0.0062 -0.0146 3475TIP3 H166999 11.427 1.906 11.259 -2.2498 0.8615 -2.1108 3475TIP3 H267000 11.518 1.802 11.197 0.2136 1.4888 0.2663 3476TIP3 OH267001 7.789 10.720 9.336 0.1529 -0.4360 0.4114 3476TIP3 H167002 7.811 10.771 9.414 -1.2159 0.1007 0.4681 3476TIP3 H267003 7.731 10.651 9.368 -0.5951 -0.0841 -0.1489 3477TIP3 OH267004 1.101 6.926 2.970 -0.4881 -0.0628 0.7165 3477TIP3 H167005 1.103 6.954 3.061 1.9727 0.2713 0.6342 3477TIP3 H267006 1.193 6.925 2.943 -1.0059 -1.7889 -1.2785 3478TIP3 OH267007 3.881 6.440 9.992 0.3741 -0.0284 -0.5818 3478TIP3 H167008 3.920 6.526 9.979 0.3759 0.6091 2.7713 3478TIP3 H267009 3.792 6.458 10.023 1.0566 -1.0210 2.3164 3479TIP3 OH267010 0.400 4.704 10.346 -0.9814 0.2521 0.3698 3479TIP3 H167011 0.388 4.609 10.359 0.2838 0.0390 0.1158 3479TIP3 H267012 0.465 4.729 10.411 -0.4710 0.7295 -0.3194 3480TIP3 OH267013 1.209 5.244 8.888 0.3873 -0.0780 -0.0607 3480TIP3 H167014 1.172 5.158 8.866 -0.2997 -0.0292 0.8398 3480TIP3 H267015 1.132 5.299 8.905 0.8506 0.3331 0.7514 3481TIP3 OH267016 1.145 2.889 0.796 0.1235 0.0822 0.6849 3481TIP3 H167017 1.081 2.845 0.741 2.0675 -0.2156 -1.4651 3481TIP3 H267018 1.170 2.967 0.747 2.2393 -0.4095 0.8624 3482TIP3 OH267019 7.857 9.140 9.477 0.3394 -0.0148 -0.0090 3482TIP3 H167020 7.876 9.212 9.536 1.0089 -0.3002 0.1325 3482TIP3 H267021 7.900 9.163 9.395 0.5563 -0.2473 0.0365 3483TIP3 OH267022 4.504 11.578 12.005 0.1365 0.4970 -0.1197 3483TIP3 H167023 4.504 11.655 12.062 -1.2495 -0.0416 0.6800 3483TIP3 H267024 4.412 11.551 12.001 0.6151 -1.3182 -0.0795 3484TIP3 OH267025 10.969 9.874 9.710 0.5552 0.1520 0.3339 3484TIP3 H167026 10.976 9.831 9.625 1.2893 -0.6069 0.7590 3484TIP3 H267027 11.055 9.911 9.726 -0.1199 2.0025 -0.1062 3485TIP3 OH267028 0.758 8.241 0.209 0.0040 0.5324 1.0493 3485TIP3 H167029 0.832 8.211 0.156 -0.8549 -1.6593 1.0110 3485TIP3 H267030 0.798 8.301 0.274 1.3740 1.5243 -0.6192 3486TIP3 OH267031 3.742 6.653 12.239 -0.2766 -0.1182 0.2853 3486TIP3 H167032 3.828 6.693 12.228 -0.8667 1.4410 1.0734 3486TIP3 H267033 3.747 6.571 12.190 1.0934 0.7596 -1.1377 3487TIP3 OH267034 11.117 0.792 1.311 0.0903 -0.3530 0.1035 3487TIP3 H167035 11.207 0.802 1.343 0.1620 1.1108 -0.4532 3487TIP3 H267036 11.064 0.779 1.389 0.3552 2.3528 0.8631 3488TIP3 OH267037 2.338 11.240 11.246 0.6533 0.9085 -0.6348 3488TIP3 H167038 2.396 11.307 11.283 -0.8278 0.6449 2.5109 3488TIP3 H267039 2.367 11.159 11.288 -0.6426 0.4253 -0.6489 3489TIP3 OH267040 8.370 6.048 10.508 0.0848 0.6758 0.0666 3489TIP3 H167041 8.356 6.142 10.511 2.8756 1.1574 0.9339 3489TIP3 H267042 8.434 6.036 10.438 -1.3608 -0.8115 -1.0859 3490TIP3 OH267043 6.971 2.395 10.753 0.0148 -0.3072 0.0520 3490TIP3 H167044 6.976 2.484 10.718 0.1043 0.1145 1.0957 3490TIP3 H267045 6.889 2.360 10.718 0.1973 0.0204 -0.7280 3491TIP3 OH267046 4.710 11.398 12.548 0.2511 0.3610 0.8120 3491TIP3 H167047 4.747 11.486 12.539 0.7648 0.0585 -0.1025 3491TIP3 H267048 4.736 11.352 12.469 2.6016 -1.5951 2.5620 3492TIP3 OH267049 8.514 4.027 4.180 0.5964 0.1034 0.6180 3492TIP3 H167050 8.441 3.972 4.207 -0.2426 2.0632 2.6865 3492TIP3 H267051 8.560 4.047 4.262 0.7968 2.4945 -0.0041 3493TIP3 OH267052 4.505 1.375 1.963 -0.4681 0.1745 -0.0587 3493TIP3 H167053 4.451 1.361 1.884 1.3187 -1.6698 -1.0288 3493TIP3 H267054 4.580 1.425 1.931 -0.1314 0.1302 0.6657 3494TIP3 OH267055 9.556 3.623 8.789 -0.1552 0.0461 0.4497 3494TIP3 H167056 9.613 3.696 8.815 -0.1123 0.1574 0.0588 3494TIP3 H267057 9.467 3.655 8.803 -0.2244 0.9261 -1.5253 3495TIP3 OH267058 6.809 5.484 10.264 0.0809 0.2162 -0.3886 3495TIP3 H167059 6.820 5.571 10.302 -0.1554 -0.5857 1.6449 3495TIP3 H267060 6.830 5.424 10.335 0.0217 -1.4025 -1.6792 3496TIP3 OH267061 3.473 5.513 2.573 -0.3940 0.0010 0.1499 3496TIP3 H167062 3.493 5.544 2.484 -0.5856 0.1778 0.1655 3496TIP3 H267063 3.443 5.592 2.619 -5.7151 -0.8937 -1.1545 3497TIP3 OH267064 3.777 4.192 12.945 -0.0206 0.5268 -1.0343 3497TIP3 H167065 3.731 4.236 12.874 0.6878 -0.8735 -2.4211 3497TIP3 H267066 3.764 4.099 12.928 2.9562 0.0576 -1.3067 3498TIP3 OH267067 1.179 10.513 10.404 -0.3341 0.1248 0.1906 3498TIP3 H167068 1.249 10.448 10.406 -0.8079 -0.3791 0.8647 3498TIP3 H267069 1.142 10.511 10.492 -0.6269 1.0165 0.0951 3499TIP3 OH267070 2.470 10.759 9.361 0.3060 0.3541 -0.5533 3499TIP3 H167071 2.463 10.676 9.314 1.0594 0.5019 -0.9404 3499TIP3 H267072 2.532 10.811 9.309 0.9588 0.6167 0.4657 3500TIP3 OH267073 3.945 2.595 10.203 -0.7408 0.3110 0.4015 3500TIP3 H167074 3.944 2.619 10.296 0.2437 1.0558 0.2402 3500TIP3 H267075 3.921 2.676 10.158 0.1917 0.3481 -0.0495 3501TIP3 OH267076 3.430 11.122 12.909 0.3389 -0.6366 -0.2267 3501TIP3 H167077 3.414 11.174 12.988 -1.0544 -0.1346 -0.8171 3501TIP3 H267078 3.508 11.071 12.931 -0.7724 -1.5353 1.9884 3502TIP3 OH267079 10.412 3.734 4.363 -0.0465 -0.2214 -0.0038 3502TIP3 H167080 10.375 3.704 4.446 2.5670 0.1676 1.4276 3502TIP3 H267081 10.348 3.796 4.329 0.8266 3.6217 4.3627 3503TIP3 OH267082 2.877 0.719 11.478 0.1558 0.0981 -0.1319 3503TIP3 H167083 2.859 0.813 11.481 -1.4287 -0.1924 0.7072 3503TIP3 H267084 2.819 0.686 11.410 0.8925 -0.2436 -0.5988 3504TIP3 OH267085 4.978 1.863 11.958 0.1012 -0.1218 0.1579 3504TIP3 H167086 5.068 1.856 11.989 -0.3598 -0.6342 1.4395 3504TIP3 H267087 4.971 1.798 11.888 0.7117 -0.0860 0.0604 3505TIP3 OH267088 4.074 7.565 9.868 -0.4442 0.2894 0.0053 3505TIP3 H167089 4.117 7.545 9.952 0.0318 1.1166 -0.0203 3505TIP3 H267090 3.986 7.591 9.892 -0.0265 1.4485 0.3628 3506TIP3 OH267091 0.043 10.420 11.497 -0.0654 0.4832 0.7896 3506TIP3 H167092 -0.022 10.489 11.483 -0.4918 0.2043 1.3471 3506TIP3 H267093 0.044 10.370 11.415 1.2217 1.9251 -0.1340 3507TIP3 OH267094 11.166 4.713 8.626 0.1143 -0.3596 0.4013 3507TIP3 H167095 11.075 4.731 8.599 -0.6040 -2.7979 0.9832 3507TIP3 H267096 11.219 4.746 8.554 -1.3264 -0.2417 -0.6528 3508TIP3 OH267097 10.406 7.543 10.837 -0.0233 0.5596 0.0042 3508TIP3 H167098 10.352 7.478 10.791 -0.5160 1.1020 -0.1990 3508TIP3 H267099 10.424 7.609 10.771 0.6982 0.5017 0.1404 3509TIP3 OH267100 1.038 5.336 12.107 0.6969 0.3660 0.4450 3509TIP3 H167101 1.108 5.271 12.113 -0.0900 -0.8648 -2.1736 3509TIP3 H267102 0.964 5.296 12.153 0.1579 -0.7947 -1.3132 3510TIP3 OH267103 1.979 0.316 13.450 -0.2726 0.3680 0.2295 3510TIP3 H167104 1.984 0.409 13.470 0.3763 0.2735 0.5399 3510TIP3 H267105 1.923 0.279 13.519 0.1466 0.3984 0.5898 3511TIP3 OH267106 3.752 11.208 10.451 -0.0565 0.3234 -0.1895 3511TIP3 H167107 3.662 11.189 10.478 0.4791 -0.5003 1.1458 3511TIP3 H267108 3.803 11.204 10.532 1.3133 0.0095 -1.0232 3512TIP3 OH267109 5.194 8.782 9.462 0.6575 0.3577 -0.4630 3512TIP3 H167110 5.169 8.874 9.462 -1.3281 -0.1217 0.6365 3512TIP3 H267111 5.115 8.736 9.436 1.4789 -1.0777 -0.5142 3513TIP3 OH267112 8.360 10.173 12.076 -0.5879 0.0098 0.4131 3513TIP3 H167113 8.392 10.116 12.146 -0.6771 1.0816 1.3722 3513TIP3 H267114 8.278 10.210 12.110 -0.0837 1.3774 0.2282 3514TIP3 OH267115 4.845 8.881 8.819 0.5746 -0.4638 -0.2581 3514TIP3 H167116 4.833 8.793 8.855 2.1490 -0.8525 -0.5801 3514TIP3 H267117 4.929 8.876 8.773 0.5806 1.1511 -0.4701 3515TIP3 OH267118 9.273 6.974 12.199 0.3101 0.2699 0.2512 3515TIP3 H167119 9.181 6.996 12.213 0.0902 1.4079 -2.3600 3515TIP3 H267120 9.321 7.042 12.246 -0.1994 0.4073 0.5812 3516TIP3 OH267121 10.964 9.721 12.389 -0.0985 -0.0073 -0.3147 3516TIP3 H167122 10.921 9.802 12.417 -3.1982 -1.7733 0.4733 3516TIP3 H267123 11.022 9.748 12.318 -1.4408 2.8212 -0.4575 3517TIP3 OH267124 4.124 8.607 1.870 0.3790 -0.1359 -0.3726 3517TIP3 H167125 4.073 8.670 1.819 1.2473 0.4780 -0.4998 3517TIP3 H267126 4.153 8.542 1.805 1.6011 0.7214 -0.7009 3518TIP3 OH267127 7.001 9.491 11.206 0.0420 0.0002 0.0458 3518TIP3 H167128 7.086 9.516 11.170 0.0922 -0.7360 -0.3671 3518TIP3 H267129 6.954 9.573 11.218 1.6100 0.6531 2.3623 3519TIP3 OH267130 1.569 1.729 9.663 0.5626 0.1873 0.0231 3519TIP3 H167131 1.586 1.788 9.736 -1.3384 -0.1544 0.8064 3519TIP3 H267132 1.522 1.783 9.599 0.6089 0.0280 -0.1468 3520TIP3 OH267133 7.748 2.597 0.285 0.7218 0.3875 0.5229 3520TIP3 H167134 7.729 2.691 0.279 -1.8207 -0.1246 -0.3599 3520TIP3 H267135 7.757 2.568 0.194 1.0405 -0.3241 0.7729 3521TIP3 OH267136 11.226 9.895 3.288 -0.5647 -0.0680 0.0346 3521TIP3 H167137 11.314 9.874 3.256 -1.0433 -0.9713 -0.7456 3521TIP3 H267138 11.241 9.938 3.372 0.6016 -0.8459 0.2563 3522TIP3 OH267139 10.718 3.265 10.890 0.3195 -0.8431 -0.1525 3522TIP3 H167140 10.763 3.194 10.936 0.6898 -1.9614 -2.1427 3522TIP3 H267141 10.787 3.310 10.841 0.3340 1.8012 2.0331 3523TIP3 OH267142 5.165 10.349 2.936 -0.1304 0.1114 -0.7027 3523TIP3 H167143 5.252 10.308 2.933 0.3152 0.9219 0.3255 3523TIP3 H267144 5.104 10.276 2.946 0.5397 -0.3836 -0.1055 3524TIP3 OH267145 9.006 2.458 1.876 0.1440 -0.1973 0.1644 3524TIP3 H167146 9.081 2.445 1.933 -0.1353 0.4018 0.6754 3524TIP3 H267147 8.930 2.443 1.932 -0.1336 -2.1588 -0.6664 3525TIP3 OH267148 6.503 3.941 10.280 -0.6451 -0.1263 -0.0568 3525TIP3 H167149 6.470 3.919 10.367 1.3102 -0.2690 0.6951 3525TIP3 H267150 6.581 3.994 10.297 0.1251 -0.6837 -1.6999 3526TIP3 OH267151 8.820 6.278 10.919 -0.1063 0.5145 0.1642 3526TIP3 H167152 8.847 6.356 10.871 -1.1651 1.7102 1.4258 3526TIP3 H267153 8.749 6.241 10.867 -1.2885 1.8304 0.7876 3527TIP3 OH267154 2.268 6.862 12.011 -0.1048 0.6049 -0.7937 3527TIP3 H167155 2.359 6.890 12.001 0.2049 -0.0942 0.0082 3527TIP3 H267156 2.251 6.866 12.105 -1.1269 1.3759 -0.9809 3528TIP3 OH267157 2.799 7.757 10.342 -0.3374 -0.8088 -0.1358 3528TIP3 H167158 2.795 7.741 10.248 -1.0614 -0.1799 -0.2243 3528TIP3 H267159 2.892 7.767 10.362 -0.2694 0.7196 -1.0824 3529TIP3 OH267160 3.774 0.814 9.898 0.0628 0.2941 0.1386 3529TIP3 H167161 3.686 0.846 9.877 -0.0031 0.4934 0.7084 3529TIP3 H267162 3.759 0.731 9.943 0.2344 -0.5929 -1.3555 3530TIP3 OH267163 2.839 3.611 11.860 0.0079 0.2346 0.0145 3530TIP3 H167164 2.891 3.621 11.939 1.2653 -1.4116 -0.5482 3530TIP3 H267165 2.868 3.528 11.822 -2.3485 -0.2806 -0.8590 3531TIP3 OH267166 3.113 4.110 1.015 -0.3068 -0.1267 0.4465 3531TIP3 H167167 3.030 4.071 0.986 -0.6276 0.3644 0.6731 3531TIP3 H267168 3.175 4.038 1.016 0.1079 0.0323 -2.8136 3532TIP3 OH267169 9.477 10.918 12.613 0.3273 0.1815 -0.5119 3532TIP3 H167170 9.497 10.839 12.564 0.7372 0.1420 -0.2876 3532TIP3 H267171 9.432 10.887 12.692 0.0302 0.2138 -0.6682 3533TIP3 OH267172 1.923 1.963 0.605 -0.3613 -0.2459 0.0799 3533TIP3 H167173 1.893 2.020 0.675 0.8302 -1.4638 1.6605 3533TIP3 H267174 1.976 2.020 0.549 1.3116 0.1506 1.9485 3534TIP3 OH267175 9.682 3.480 4.223 -0.0413 0.1772 -0.2259 3534TIP3 H167176 9.646 3.411 4.169 0.9314 -1.8353 1.5277 3534TIP3 H267177 9.652 3.459 4.312 -1.9767 3.5903 0.1103 3535TIP3 OH267178 1.293 4.766 9.568 0.5638 0.3755 0.2208 3535TIP3 H167179 1.303 4.808 9.482 -0.0985 0.0438 -0.0241 3535TIP3 H267180 1.203 4.783 9.593 1.1883 1.9116 1.6334 3536TIP3 OH267181 6.362 0.395 8.009 -0.1934 -0.3939 -0.1049 3536TIP3 H167182 6.371 0.396 8.104 -3.0485 -0.5489 0.2375 3536TIP3 H267183 6.434 0.449 7.978 0.9934 -0.5824 2.0965 3537TIP3 OH267184 1.638 7.492 4.030 0.0918 -0.2726 0.1134 3537TIP3 H167185 1.712 7.553 4.022 0.9790 -1.1669 1.1618 3537TIP3 H267186 1.672 7.409 3.996 0.6318 -1.4732 3.2243 3538TIP3 OH267187 8.837 6.202 11.866 -0.2417 -0.1994 0.1027 3538TIP3 H167188 8.929 6.222 11.883 0.0240 0.2632 -1.6897 3538TIP3 H267189 8.792 6.230 11.945 1.0461 0.4332 0.6511 3539TIP3 OH267190 0.861 2.349 3.949 -0.0342 -0.1649 -0.1286 3539TIP3 H167191 0.912 2.311 4.021 -0.0923 -0.3114 -0.1647 3539TIP3 H267192 0.857 2.280 3.883 1.4783 0.5388 -1.0076 3540TIP3 OH267193 1.993 6.552 11.216 -0.0954 -0.2488 -0.1215 3540TIP3 H167194 2.074 6.595 11.244 -0.5274 -0.0798 0.9378 3540TIP3 H267195 2.019 6.498 11.142 0.9407 0.0014 0.0377 3541TIP3 OH267196 3.325 4.199 10.835 -0.3136 0.0730 0.9320 3541TIP3 H167197 3.257 4.201 10.768 -0.6577 -0.4800 1.2537 3541TIP3 H267198 3.314 4.281 10.883 -0.6393 0.0706 0.8651 3542TIP3 OH267199 9.574 3.885 10.895 -0.3061 -0.1729 -0.2817 3542TIP3 H167200 9.636 3.840 10.953 0.7932 1.4803 -0.1246 3542TIP3 H267201 9.500 3.824 10.888 0.7158 -1.5988 0.6394 3543TIP3 OH267202 4.397 5.034 0.153 -0.7136 -0.5017 -0.4581 3543TIP3 H167203 4.359 5.097 0.091 -1.9916 -1.0965 -0.3160 3543TIP3 H267204 4.352 5.051 0.235 0.9969 0.2936 0.3529 3544TIP3 OH267205 11.599 0.820 12.212 -0.1641 0.2255 -0.0005 3544TIP3 H167206 11.679 0.871 12.223 -0.8439 0.9250 2.3372 3544TIP3 H267207 11.583 0.782 12.299 -2.0034 -0.4031 -0.5697 3545TIP3 OH267208 11.030 5.881 11.700 0.0912 0.0408 0.6704 3545TIP3 H167209 11.033 5.936 11.622 -1.4847 0.2495 0.7225 3545TIP3 H267210 11.072 5.935 11.768 -1.9157 1.4894 0.8566 3546TIP3 OH267211 7.317 1.217 10.643 -0.5916 -0.2446 0.5810 3546TIP3 H167212 7.306 1.149 10.576 -0.2979 0.1539 0.1272 3546TIP3 H267213 7.272 1.294 10.608 0.9199 0.4562 0.0922 3547TIP3 OH267214 2.235 5.070 13.325 -0.1853 -0.3217 -0.6540 3547TIP3 H167215 2.177 5.029 13.388 -2.4305 2.5102 -0.6646 3547TIP3 H267216 2.198 5.046 13.240 -1.3784 1.3759 -0.6628 3548TIP3 OH267217 1.306 1.999 11.997 -0.1359 -0.2038 -0.2557 3548TIP3 H167218 1.325 2.031 12.086 -1.5542 0.3001 -0.1102 3548TIP3 H267219 1.392 1.980 11.960 0.5248 0.2407 0.9827 3549TIP3 OH267220 3.500 8.959 10.161 -0.1008 0.0155 -0.3824 3549TIP3 H167221 3.539 8.878 10.127 0.0670 0.2327 -0.7141 3549TIP3 H267222 3.410 8.934 10.183 0.7091 -0.9962 2.2042 3550TIP3 OH267223 8.362 4.728 3.617 0.4521 -0.4016 0.4243 3550TIP3 H167224 8.420 4.653 3.614 -1.0234 -1.6336 1.0392 3550TIP3 H267225 8.415 4.799 3.653 1.5948 -1.4330 0.8137 3551TIP3 OH267226 2.385 4.560 9.528 -0.5393 0.3344 0.1146 3551TIP3 H167227 2.479 4.572 9.512 -0.3883 1.8263 1.7464 3551TIP3 H267228 2.346 4.561 9.441 0.9083 0.2414 -0.5686 3552TIP3 OH267229 7.356 7.308 9.401 -0.0169 0.5626 0.6551 3552TIP3 H167230 7.373 7.221 9.365 0.5594 0.7438 0.4844 3552TIP3 H267231 7.355 7.295 9.496 -2.2716 -0.0565 0.6041 3553TIP3 OH267232 1.233 3.913 9.471 -0.2952 -0.8692 0.1790 3553TIP3 H167233 1.211 3.940 9.382 -0.2488 -0.9873 0.1302 3553TIP3 H267234 1.315 3.959 9.490 -1.3224 0.7361 0.9155 3554TIP3 OH267235 1.522 8.168 2.584 -0.7648 -0.1322 0.4121 3554TIP3 H167236 1.496 8.260 2.581 -1.2142 -0.2649 0.2348 3554TIP3 H267237 1.569 8.160 2.667 -0.8334 0.2267 0.4885 3555TIP3 OH267238 11.430 1.718 12.227 -0.2144 -0.0191 0.2351 3555TIP3 H167239 11.340 1.750 12.223 0.1020 0.9540 0.5751 3555TIP3 H267240 11.479 1.788 12.270 0.4777 -1.0533 1.2078 3556TIP3 OH267241 11.001 2.866 0.821 0.4224 -0.2089 -0.1275 3556TIP3 H167242 10.933 2.800 0.833 -0.1427 0.5593 1.1121 3556TIP3 H267243 11.012 2.905 0.908 0.0883 1.9522 -0.9908 3557TIP3 OH267244 4.156 6.361 13.185 0.0636 0.3585 -0.6719 3557TIP3 H167245 4.142 6.387 13.094 -1.6284 -0.5350 -0.7097 3557TIP3 H267246 4.075 6.387 13.230 1.1994 1.5494 0.7866 3558TIP3 OH267247 0.993 0.868 9.582 -0.2758 0.5680 -0.0403 3558TIP3 H167248 0.969 0.793 9.637 -1.6230 1.0215 0.0203 3558TIP3 H267249 1.074 0.840 9.539 0.4413 -0.0724 1.6171 3559TIP3 OH267250 6.403 8.117 10.259 -0.0473 -0.1332 0.0719 3559TIP3 H167251 6.478 8.174 10.275 0.2466 -0.7253 0.8398 3559TIP3 H267252 6.439 8.043 10.210 -0.3068 0.0254 -0.3625 3560TIP3 OH267253 5.253 11.587 9.992 0.6904 -0.5888 -0.1842 3560TIP3 H167254 5.340 11.550 9.973 1.2314 0.6736 -0.2267 3560TIP3 H267255 5.271 11.668 10.038 -0.4215 0.3676 -1.3711 3561TIP3 OH267256 5.494 11.478 9.880 -0.3156 0.2688 0.5904 3561TIP3 H167257 5.529 11.389 9.893 -2.5105 -0.5384 1.4616 3561TIP3 H267258 5.570 11.535 9.888 1.3419 -1.5686 -0.9434 3562TIP3 OH267259 10.447 2.706 13.136 0.3214 0.2435 0.4590 3562TIP3 H167260 10.541 2.715 13.120 -0.0264 1.2598 -1.3415 3562TIP3 H267261 10.432 2.612 13.144 1.4052 0.0286 0.1085 3563TIP3 OH267262 8.175 4.868 10.522 0.0949 -0.0879 -0.3577 3563TIP3 H167263 8.211 4.888 10.609 1.7135 2.0605 -1.4284 3563TIP3 H267264 8.081 4.883 10.531 0.0083 -1.3064 1.3446 3564TIP3 OH267265 2.740 5.516 10.409 -0.1771 0.0194 0.4633 3564TIP3 H167266 2.706 5.436 10.449 0.5598 -0.7963 -0.4802 3564TIP3 H267267 2.664 5.557 10.369 -0.2670 -1.2515 -0.7420 3565TIP3 OH267268 1.485 2.155 11.770 0.0796 0.5562 1.0073 3565TIP3 H167269 1.426 2.083 11.747 1.2756 -0.2701 0.4349 3565TIP3 H267270 1.449 2.231 11.724 -0.9691 0.2524 1.2934 3566TIP3 OH267271 5.873 10.729 11.172 0.5052 0.3729 -0.0109 3566TIP3 H167272 5.876 10.649 11.226 0.8199 -0.4086 -1.1398 3566TIP3 H267273 5.781 10.741 11.151 0.3764 0.7040 0.7215 3567TIP3 OH267274 0.829 10.897 12.955 0.6865 0.3189 -0.2924 3567TIP3 H167275 0.743 10.937 12.951 0.4274 -0.2236 -0.2408 3567TIP3 H267276 0.851 10.877 12.864 1.2112 1.3758 -0.4229 3568TIP3 OH267277 0.121 7.722 10.276 -0.2958 -0.2863 -0.1223 3568TIP3 H167278 0.126 7.782 10.350 -0.1759 1.6964 -1.6724 3568TIP3 H267279 0.211 7.713 10.246 -0.1895 -1.9532 0.5822 3569TIP3 OH267280 9.777 6.200 12.169 0.8505 0.5469 -0.7284 3569TIP3 H167281 9.856 6.183 12.220 0.1077 -0.3542 0.1564 3569TIP3 H267282 9.809 6.237 12.087 2.1597 0.6126 -0.2113 3570TIP3 OH267283 8.868 -0.013 0.129 -0.3168 0.4461 -0.5732 3570TIP3 H167284 8.942 0.046 0.148 -0.7919 0.7147 0.5584 3570TIP3 H267285 8.839 0.013 0.042 1.2162 0.0109 -1.2564 3571TIP3 OH267286 1.189 3.451 9.073 -0.0494 -0.1409 0.5681 3571TIP3 H167287 1.165 3.461 9.165 -1.4824 -1.5724 0.4032 3571TIP3 H267288 1.141 3.520 9.028 1.0790 0.9048 0.9300 3572TIP3 OH267289 6.201 3.489 8.761 -0.1959 -0.3362 0.0327 3572TIP3 H167290 6.167 3.563 8.710 3.8453 2.3014 0.7497 3572TIP3 H267291 6.133 3.473 8.827 -1.7726 1.9143 -0.9078 3573TIP3 OH267292 0.652 2.162 9.571 -0.3196 0.2588 0.0803 3573TIP3 H167293 0.741 2.148 9.602 0.1353 -0.2401 -1.3718 3573TIP3 H267294 0.641 2.257 9.571 -0.3787 0.2905 1.7641 3574TIP3 OH267295 11.310 4.739 10.075 -0.2658 0.4176 -0.3832 3574TIP3 H167296 11.238 4.785 10.031 -1.8250 -2.0588 -0.5961 3574TIP3 H267297 11.349 4.685 10.007 -0.3431 -0.7155 0.4411 3575TIP3 OH267298 7.252 4.219 10.057 -0.1434 0.2361 0.4771 3575TIP3 H167299 7.212 4.270 9.987 -0.2577 -2.9256 -1.9600 3575TIP3 H267300 7.346 4.222 10.038 -0.0739 0.1770 0.8052 3576TIP3 OH267301 4.082 1.112 10.412 -0.0176 -0.2459 -0.0407 3576TIP3 H167302 4.108 1.022 10.394 -1.7109 -0.6376 -0.6922 3576TIP3 H267303 4.031 1.138 10.336 0.5957 1.3527 0.0517 3577TIP3 OH267304 4.885 4.654 9.144 -0.1464 -0.1284 0.2390 3577TIP3 H167305 4.869 4.749 9.144 -1.1539 -0.2839 1.0830 3577TIP3 H267306 4.952 4.641 9.076 -1.3594 0.9568 -1.2225 3578TIP3 OH267307 6.301 2.989 12.480 0.9134 -1.4061 1.1236 3578TIP3 H167308 6.327 3.065 12.532 -1.7546 0.8107 -0.4898 3578TIP3 H267309 6.205 2.993 12.479 0.7662 -3.6175 -0.7333 3579TIP3 OH267310 0.948 3.887 9.588 0.2235 0.0568 0.3840 3579TIP3 H167311 1.043 3.896 9.584 0.0621 1.8918 -0.0302 3579TIP3 H267312 0.934 3.813 9.647 1.8872 0.9577 2.0186 3580TIP3 OH267313 3.958 3.837 10.094 -0.7841 -0.2552 -0.8381 3580TIP3 H167314 3.951 3.745 10.119 1.5958 -0.2433 0.1390 3580TIP3 H267315 3.903 3.883 10.157 2.6703 -0.5444 2.7846 3581TIP3 OH267316 2.875 8.151 9.372 -0.0116 0.2583 -0.7489 3581TIP3 H167317 2.932 8.087 9.416 -1.6804 -0.1556 0.9536 3581TIP3 H267318 2.933 8.224 9.350 1.4372 -0.7366 -0.3831 3582TIP3 OH267319 8.570 3.409 3.262 0.2821 0.3706 -0.0332 3582TIP3 H167320 8.577 3.320 3.229 0.3697 -0.1341 1.2720 3582TIP3 H267321 8.525 3.458 3.193 -0.5389 -0.8900 -0.4111 3583TIP3 OH267322 6.830 8.167 9.524 0.5000 -0.5191 0.5622 3583TIP3 H167323 6.749 8.214 9.504 -1.0220 -2.4253 1.9268 3583TIP3 H267324 6.858 8.132 9.440 0.3058 0.7070 -0.0392 3584TIP3 OH267325 1.337 7.685 9.713 0.0055 -0.4233 -0.3356 3584TIP3 H167326 1.289 7.695 9.795 0.2190 -0.8999 -0.1528 3584TIP3 H267327 1.290 7.742 9.651 0.0826 0.2430 0.2100 3585TIP3 OH267328 6.556 9.494 10.948 -0.0426 0.2600 -0.4431 3585TIP3 H167329 6.577 9.515 10.857 0.9196 0.4011 -0.2015 3585TIP3 H267330 6.640 9.470 10.987 -0.2830 1.0837 0.6393 3586TIP3 OH267331 4.374 5.701 9.850 0.0336 -0.7975 -0.1518 3586TIP3 H167332 4.317 5.717 9.925 -1.6602 -2.2059 -1.0687 3586TIP3 H267333 4.445 5.647 9.886 -0.6497 -1.3007 0.4795 3587TIP3 OH267334 7.808 4.983 8.599 0.3424 -0.1785 -0.2184 3587TIP3 H167335 7.790 4.900 8.556 1.0798 0.0442 -0.9684 3587TIP3 H267336 7.721 5.022 8.613 0.1227 0.3670 -2.7397 3588TIP3 OH267337 7.602 2.788 9.683 0.1054 0.5200 -0.0746 3588TIP3 H167338 7.680 2.831 9.647 0.1518 1.4984 1.1097 3588TIP3 H267339 7.534 2.800 9.616 0.9645 -0.4125 -1.1548 3589TIP3 OH267340 4.474 3.543 10.081 0.5903 0.1594 -0.3559 3589TIP3 H167341 4.508 3.477 10.020 0.5421 -0.5430 0.3671 3589TIP3 H267342 4.403 3.585 10.033 -0.5957 -1.5622 -0.1791 3590TIP3 OH267343 3.724 7.191 8.909 -0.0256 -0.1259 -0.0601 3590TIP3 H167344 3.777 7.177 8.987 -0.4023 -0.9967 0.0564 3590TIP3 H267345 3.785 7.222 8.842 0.5939 -0.9427 0.1198 3591TIP3 OH267346 1.443 4.182 1.227 0.7118 -0.2631 0.2314 3591TIP3 H167347 1.347 4.178 1.217 0.6995 -3.1073 0.6887 3591TIP3 H267348 1.459 4.156 1.317 1.9628 -0.8822 -0.1532 3592TIP3 OH267349 3.759 8.862 0.748 -0.2449 0.5701 0.3299 3592TIP3 H167350 3.674 8.821 0.761 0.0410 -0.8026 -1.7367 3592TIP3 H267351 3.802 8.857 0.833 -2.3278 1.6153 1.5056 3593TIP3 OH267352 3.726 3.427 11.905 -0.3089 0.3986 -0.0403 3593TIP3 H167353 3.644 3.476 11.909 -0.7939 -0.4907 1.5134 3593TIP3 H267354 3.744 3.403 11.995 1.7531 0.6818 -0.3281 3594TIP3 OH267355 1.339 4.437 8.509 -0.0357 -0.0414 0.5126 3594TIP3 H167356 1.377 4.378 8.574 -2.3428 -1.4470 0.7233 3594TIP3 H267357 1.389 4.518 8.517 1.2496 -0.9481 2.3922 3595TIP3 OH267358 9.076 6.822 12.510 -0.0870 0.1878 -0.0907 3595TIP3 H167359 9.170 6.815 12.527 -0.0126 0.4213 -0.3924 3595TIP3 H267360 9.059 6.916 12.511 -0.5238 0.1052 1.0563 3596TIP3 OH267361 9.172 2.864 1.280 -0.2594 0.2056 0.3782 3596TIP3 H167362 9.198 2.781 1.240 0.2459 -0.4902 2.0603 3596TIP3 H267363 9.076 2.861 1.282 -0.3337 0.6029 -1.4282 3597TIP3 OH267364 0.130 7.004 12.161 -0.3268 0.4724 -0.3458 3597TIP3 H167365 0.169 7.076 12.211 -0.0892 -0.4283 0.8103 3597TIP3 H267366 0.042 7.036 12.139 0.4936 1.9326 -1.7117 3598TIP3 OH267367 0.541 1.346 9.819 -0.8733 -0.2896 -0.4889 3598TIP3 H167368 0.583 1.431 9.808 -1.5268 -0.2513 -3.6694 3598TIP3 H267369 0.596 1.299 9.881 2.6784 0.5154 -2.7799 3599TIP3 OH267370 1.561 7.649 10.668 -0.0163 -0.3650 -0.1785 3599TIP3 H167371 1.500 7.596 10.616 0.7462 -1.5818 0.1199 3599TIP3 H267372 1.540 7.627 10.758 -0.1914 0.4502 -0.0091 3600TIP3 OH267373 2.762 7.453 9.462 -0.1927 0.3711 0.2250 3600TIP3 H167374 2.710 7.375 9.440 -1.1126 1.4031 -1.4665 3600TIP3 H267375 2.841 7.417 9.502 -1.4782 -1.3229 1.4311 3601TIP3 OH267376 7.330 3.755 2.741 0.0323 0.0245 0.0035 3601TIP3 H167377 7.277 3.779 2.816 -1.6089 2.7100 -1.8387 3601TIP3 H267378 7.380 3.835 2.720 1.3120 -0.9967 -1.0991 3602TIP3 OH267379 3.362 6.692 10.858 0.0181 -0.5847 -0.1595 3602TIP3 H167380 3.407 6.747 10.794 0.4123 -1.4196 -0.6067 3602TIP3 H267381 3.410 6.609 10.858 0.2718 -0.4845 1.5045 3603TIP3 OH267382 1.075 11.249 1.226 0.1369 0.4946 -0.3223 3603TIP3 H167383 1.075 11.330 1.277 -0.3203 0.9975 -1.1071 3603TIP3 H267384 1.115 11.184 1.285 -0.1886 1.1039 0.5930 3604TIP3 OH267385 6.438 7.474 10.717 0.4647 0.1559 0.2506 3604TIP3 H167386 6.380 7.480 10.793 -0.1158 -1.6866 0.0062 3604TIP3 H267387 6.428 7.559 10.673 -1.6919 0.0906 0.4853 3605TIP3 OH267388 0.440 2.099 12.226 0.1347 0.0961 0.0679 3605TIP3 H167389 0.517 2.069 12.178 0.1289 0.3167 -0.0815 3605TIP3 H267390 0.432 2.191 12.202 -0.4576 -0.0453 -0.2952 3606TIP3 OH267391 2.092 6.931 9.574 0.0742 -0.2759 -0.1090 3606TIP3 H167392 2.122 6.917 9.664 0.8566 -1.3214 -0.5175 3606TIP3 H267393 2.075 6.844 9.540 -0.4297 0.1260 -0.9135 3607TIP3 OH267394 5.115 11.000 12.242 0.2464 -0.6568 -0.5937 3607TIP3 H167395 5.020 10.993 12.233 0.4104 -2.2445 -1.6136 3607TIP3 H267396 5.134 10.960 12.327 -0.0222 0.0314 -0.2058 3608TIP3 OH267397 11.141 0.825 10.441 -0.5939 -0.1672 0.1736 3608TIP3 H167398 11.069 0.882 10.468 -1.8517 -1.5741 -0.1013 3608TIP3 H267399 11.196 0.816 10.519 0.4410 2.5084 -0.1484 3609TIP3 OH267400 4.852 8.905 9.215 0.1026 -0.4255 -0.3610 3609TIP3 H167401 4.922 8.890 9.151 0.5217 0.8104 -0.2177 3609TIP3 H267402 4.839 9.000 9.214 2.1907 0.1102 3.5055 3610TIP3 OH267403 5.806 1.496 1.165 -0.3158 0.1818 0.0042 3610TIP3 H167404 5.755 1.415 1.165 0.3832 -0.2654 -0.3960 3610TIP3 H267405 5.867 1.486 1.092 0.9459 0.3205 1.0232 3611TIP3 OH267406 9.213 10.867 9.585 0.0920 -0.2185 -0.1252 3611TIP3 H167407 9.254 10.938 9.635 -0.7800 1.0940 -1.1961 3611TIP3 H267408 9.179 10.807 9.651 -2.0990 2.0609 0.9910 3612TIP3 OH267409 1.637 7.605 12.842 -0.4332 0.8964 -0.4625 3612TIP3 H167410 1.562 7.550 12.818 0.1509 0.3741 -1.1672 3612TIP3 H267411 1.629 7.682 12.786 -0.1598 0.5841 -0.9520 3613TIP3 OH267412 2.841 2.102 9.865 -0.1239 0.5460 -0.5699 3613TIP3 H167413 2.882 2.080 9.781 0.0205 1.9044 -0.8656 3613TIP3 H267414 2.813 2.017 9.900 -0.0198 -0.0620 -1.8927 3614TIP3 OH267415 3.363 10.910 13.298 -0.4600 0.2923 0.0503 3614TIP3 H167416 3.392 10.819 13.290 -0.6302 0.3688 -2.0119 3614TIP3 H267417 3.296 10.909 13.366 -0.6876 -1.1825 -0.1710 3615TIP3 OH267418 2.745 4.379 2.088 -0.0176 0.1522 0.0655 3615TIP3 H167419 2.691 4.304 2.063 -1.5851 0.5131 2.0658 3615TIP3 H267420 2.834 4.354 2.063 -0.7375 -1.5699 -1.0026 3616TIP3 OH267421 6.857 4.297 12.403 -0.2108 -0.2692 0.1491 3616TIP3 H167422 6.775 4.318 12.446 0.6997 0.4666 1.5884 3616TIP3 H267423 6.921 4.293 12.474 1.3598 1.0602 -1.1303 3617TIP3 OH267424 1.790 7.979 11.622 -0.4492 -0.1658 0.4367 3617TIP3 H167425 1.865 7.997 11.565 -0.7183 2.1540 0.7246 3617TIP3 H267426 1.720 7.954 11.563 0.1005 -0.8607 0.0507 3618TIP3 OH267427 0.636 1.414 11.248 0.4500 0.0502 0.4679 3618TIP3 H167428 0.579 1.417 11.325 1.1360 0.3828 0.9647 3618TIP3 H267429 0.716 1.371 11.279 0.7044 0.1206 -0.0810 3619TIP3 OH267430 3.053 8.115 10.434 -0.0591 0.7195 -0.2684 3619TIP3 H167431 2.981 8.177 10.423 -0.5268 0.5450 1.4358 3619TIP3 H267432 3.132 8.168 10.428 -0.4203 1.3080 0.0537 3620TIP3 OH267433 3.399 1.762 0.760 -0.0528 -0.2950 0.2581 3620TIP3 H167434 3.448 1.772 0.842 -0.4265 -0.2974 0.4831 3620TIP3 H267435 3.457 1.710 0.704 -0.2704 -1.3061 0.9338 3621TIP3 OH267436 3.957 2.209 0.583 -0.3335 -0.2259 -0.5013 3621TIP3 H167437 4.001 2.143 0.637 -1.0478 -0.8578 -0.6692 3621TIP3 H267438 4.020 2.231 0.515 1.7081 2.6266 2.0571 3622TIP3 OH267439 6.587 9.147 0.403 -0.3102 -0.6604 0.1404 3622TIP3 H167440 6.536 9.106 0.473 1.3589 -1.4586 0.9565 3622TIP3 H267441 6.614 9.074 0.347 1.7776 -0.6156 0.9947 3623TIP3 OH267442 7.049 1.272 1.813 0.6160 -0.3095 0.5065 3623TIP3 H167443 7.040 1.360 1.777 -0.4763 -1.4499 -2.3133 3623TIP3 H267444 7.122 1.278 1.875 1.1495 2.3593 -0.2695 3624TIP3 OH267445 1.555 2.594 12.684 0.4588 -0.3844 -0.4148 3624TIP3 H167446 1.577 2.502 12.697 -1.2770 -0.8129 -0.3105 3624TIP3 H267447 1.640 2.639 12.680 1.3100 -1.8860 0.1823 3625TIP3 OH267448 7.081 9.183 9.978 -0.0158 -0.5290 -0.4939 3625TIP3 H167449 7.123 9.257 9.934 1.4529 -0.4352 0.9757 3625TIP3 H267450 7.153 9.136 10.020 -1.0555 -2.1781 -0.4818 3626TIP3 OH267451 8.274 4.324 12.124 0.2925 -0.1825 -0.6773 3626TIP3 H167452 8.240 4.298 12.210 1.6258 0.0535 -0.0450 3626TIP3 H267453 8.267 4.245 12.071 -0.9999 -0.1974 -0.5169 3627TIP3 OH267454 10.755 8.315 1.718 -0.1909 0.1432 0.0612 3627TIP3 H167455 10.707 8.336 1.798 -3.2699 -0.0547 -1.5748 3627TIP3 H267456 10.763 8.220 1.719 1.6052 0.2529 1.0055 3628TIP3 OH267457 3.374 0.738 9.751 -0.3879 -0.1645 0.3154 3628TIP3 H167458 3.305 0.743 9.685 0.9217 2.1996 -1.0109 3628TIP3 H267459 3.352 0.808 9.813 0.2616 -0.0616 0.4329 3629TIP3 OH267460 9.394 5.124 9.759 -0.4378 0.1160 0.1451 3629TIP3 H167461 9.396 5.045 9.813 -0.6648 -0.2867 -0.4257 3629TIP3 H267462 9.475 5.120 9.708 0.2057 0.9434 1.0711 3630TIP3 OH267463 3.954 7.155 11.790 0.5110 0.3125 0.1696 3630TIP3 H167464 4.007 7.208 11.731 -0.5536 0.4542 -0.7009 3630TIP3 H267465 3.864 7.176 11.765 -0.0301 1.4814 2.7804 3631TIP3 OH267466 7.618 5.671 11.883 -0.3974 0.0931 -0.0140 3631TIP3 H167467 7.625 5.751 11.832 -0.2339 -0.5004 -0.9433 3631TIP3 H267468 7.613 5.701 11.974 1.0711 1.0856 -0.2323 3632TIP3 OH267469 4.598 3.144 1.456 0.3288 0.1993 0.2327 3632TIP3 H167470 4.542 3.167 1.531 1.2458 1.5333 0.5520 3632TIP3 H267471 4.618 3.228 1.415 0.9734 -0.3927 -0.7072 3633TIP3 OH267472 6.228 10.581 1.351 -0.4060 -0.1252 -0.7362 3633TIP3 H167473 6.315 10.560 1.385 1.1622 -1.4760 -4.9713 3633TIP3 H267474 6.215 10.673 1.372 -0.2997 -0.9511 4.2212 3634TIP3 OH267475 3.032 1.318 12.978 -0.1470 0.1349 0.3496 3634TIP3 H167476 3.125 1.299 12.985 0.3767 2.0988 -0.5078 3634TIP3 H267477 3.027 1.414 12.982 -2.0830 0.0944 -0.1302 3635TIP3 OH267478 2.286 5.316 8.907 0.4812 -0.4394 0.2519 3635TIP3 H167479 2.230 5.240 8.889 0.5810 -0.4764 0.0934 3635TIP3 H267480 2.374 5.286 8.888 0.5396 -0.3360 0.3582 3636TIP3 OH267481 5.009 4.254 0.445 0.1834 -0.4168 -0.6864 3636TIP3 H167482 4.947 4.201 0.396 -0.1106 -1.9396 1.2309 3636TIP3 H267483 4.976 4.254 0.535 2.0011 0.2015 0.0329 3637TIP3 OH267484 5.204 3.486 1.853 0.1659 -0.2740 0.0997 3637TIP3 H167485 5.224 3.575 1.882 1.3522 0.2822 -2.2440 3637TIP3 H267486 5.289 3.447 1.833 -0.4595 -1.3229 -0.6018 3638TIP3 OH267487 0.669 3.019 9.447 -0.6025 0.2979 -0.3601 3638TIP3 H167488 0.672 3.114 9.438 0.2611 0.4484 1.2052 3638TIP3 H267489 0.577 2.997 9.431 -0.8130 1.3837 -0.7352 3639TIP3 OH267490 4.045 6.533 9.653 0.3409 0.7119 -0.1956 3639TIP3 H167491 4.139 6.534 9.636 0.4006 -0.7535 -0.0259 3639TIP3 H267492 4.012 6.611 9.609 1.7102 1.5877 0.2573 3640TIP3 OH267493 5.668 4.867 12.880 0.0152 0.4330 -0.2315 3640TIP3 H167494 5.629 4.785 12.910 1.0902 0.1912 0.5889 3640TIP3 H267495 5.745 4.879 12.936 2.2326 -0.0901 -2.9696 3641TIP3 OH267496 9.771 6.055 13.300 -0.6296 -0.5344 -0.5191 3641TIP3 H167497 9.676 6.067 13.294 -0.7420 -1.4493 -0.6896 3641TIP3 H267498 9.788 6.041 13.393 -0.4122 1.4689 -0.2142 3642TIP3 OH267499 5.274 4.397 11.473 0.0619 -0.1752 0.3013 3642TIP3 H167500 5.244 4.339 11.403 1.0838 -1.4926 0.9076 3642TIP3 H267501 5.195 4.420 11.522 -0.0920 -4.1369 2.3129 3643TIP3 OH267502 3.438 6.085 11.155 -0.8189 0.0196 -0.6493 3643TIP3 H167503 3.351 6.056 11.125 -0.6938 -1.1788 0.0840 3643TIP3 H267504 3.434 6.076 11.250 -0.6208 2.1019 -0.4131 3644TIP3 OH267505 3.370 8.175 9.492 0.5016 0.0169 0.2796 3644TIP3 H167506 3.278 8.200 9.502 0.3840 -1.0465 2.4852 3644TIP3 H267507 3.375 8.133 9.406 -0.5479 2.0144 -0.8441 3645TIP3 OH267508 6.908 1.298 12.147 -0.3643 0.2186 -0.2692 3645TIP3 H167509 6.837 1.296 12.083 0.2312 -0.7175 -0.9161 3645TIP3 H267510 6.987 1.315 12.095 0.2118 -1.1715 0.1133 3646TIP3 OH267511 9.998 5.692 11.235 -0.1025 0.3608 0.0830 3646TIP3 H167512 9.985 5.710 11.328 -0.8964 -0.1851 0.0905 3646TIP3 H267513 10.073 5.632 11.233 -1.5178 -1.5103 0.5879 3647TIP3 OH267514 7.741 5.711 10.466 -0.2483 -0.4346 -0.5247 3647TIP3 H167515 7.715 5.770 10.537 -0.3601 0.3184 -1.1905 3647TIP3 H267516 7.824 5.673 10.496 0.3102 0.7672 -0.5034 3648TIP3 OH267517 3.690 4.991 12.962 -0.1890 0.1851 -0.1010 3648TIP3 H167518 3.622 5.044 12.921 -0.4630 -0.4707 -0.5171 3648TIP3 H267519 3.733 4.947 12.889 0.6584 0.5520 0.1617 3649TIP3 OH267520 4.970 2.786 10.301 0.4696 0.5282 0.4403 3649TIP3 H167521 4.966 2.708 10.245 3.3028 1.0897 -0.7435 3649TIP3 H267522 4.921 2.762 10.379 0.1984 -1.9874 -0.4047 3650TIP3 OH267523 1.445 11.205 12.135 -0.2166 -0.2368 -0.0735 3650TIP3 H167524 1.531 11.246 12.129 0.1028 -0.9356 -0.3208 3650TIP3 H267525 1.394 11.264 12.190 -0.1234 1.1129 -1.3667 3651TIP3 OH267526 1.452 6.211 10.029 0.1036 0.2226 0.3335 3651TIP3 H167527 1.508 6.222 10.106 0.7149 4.0898 -0.4714 3651TIP3 H267528 1.503 6.155 9.970 1.7191 0.9935 0.9300 3652TIP3 OH267529 2.361 9.586 10.872 -0.3814 0.4760 0.1643 3652TIP3 H167530 2.327 9.499 10.852 1.9301 -0.5260 0.2289 3652TIP3 H267531 2.364 9.631 10.787 0.2621 -0.2519 -0.2135 3653TIP3 OH267532 5.650 5.379 8.789 -0.1858 0.4337 -0.2577 3653TIP3 H167533 5.741 5.385 8.758 -0.1969 -0.3433 -0.4578 3653TIP3 H267534 5.636 5.285 8.803 -1.3830 0.4020 -1.5143 3654TIP3 OH267535 9.444 0.695 9.297 0.1446 -0.3205 0.0948 3654TIP3 H167536 9.488 0.612 9.278 1.0948 0.4427 -1.1178 3654TIP3 H267537 9.417 0.686 9.389 0.6376 -1.7802 0.1313 3655TIP3 OH267538 2.364 5.037 9.096 -0.2243 0.1965 -0.1176 3655TIP3 H167539 2.395 5.102 9.032 0.9852 -0.9783 -0.7643 3655TIP3 H267540 2.269 5.052 9.100 -0.0133 1.8526 -0.3964 3656TIP3 OH267541 6.351 4.029 11.764 0.5444 -0.3567 -0.0682 3656TIP3 H167542 6.286 4.026 11.694 0.2546 0.6342 0.1332 3656TIP3 H267543 6.404 4.106 11.744 -0.7867 1.1847 1.8041 3657TIP3 OH267544 3.226 3.598 2.146 -0.4060 0.1118 0.0753 3657TIP3 H167545 3.153 3.550 2.185 -0.2703 1.1586 1.7377 3657TIP3 H267546 3.299 3.536 2.147 -0.4386 0.0698 1.4552 3658TIP3 OH267547 2.319 2.495 10.558 0.4159 -0.6332 -0.3529 3658TIP3 H167548 2.293 2.587 10.558 -0.3118 -0.8180 0.5990 3658TIP3 H267549 2.414 2.497 10.554 0.4100 0.1622 -0.3033 3659TIP3 OH267550 11.002 6.512 10.438 0.2651 -0.3559 -0.1951 3659TIP3 H167551 11.081 6.564 10.449 -0.1891 0.4033 -0.3963 3659TIP3 H267552 10.996 6.496 10.344 -0.3055 0.4055 -0.3042 3660TIP3 OH267553 6.859 9.725 11.278 0.1857 0.3073 0.2225 3660TIP3 H167554 6.803 9.762 11.209 0.7418 0.7794 0.0195 3660TIP3 H267555 6.819 9.755 11.360 -1.2350 -1.3170 0.1819 3661TIP3 OH267556 5.868 0.856 11.229 -0.0799 0.1100 0.2198 3661TIP3 H167557 5.914 0.815 11.156 0.2485 1.0715 -0.1285 3661TIP3 H267558 5.794 0.798 11.246 0.4287 -0.6811 -0.1760 3662TIP3 OH267559 0.696 10.387 10.275 0.1192 -0.4775 0.2001 3662TIP3 H167560 0.638 10.311 10.289 -1.5697 1.1244 2.7951 3662TIP3 H267561 0.762 10.378 10.343 -0.6059 0.7690 1.1038 3663TIP3 OH267562 10.694 4.875 4.024 0.1245 -0.1420 0.5811 3663TIP3 H167563 10.691 4.830 3.940 2.5588 -2.1507 1.4344 3663TIP3 H267564 10.719 4.965 4.001 0.3708 -0.5501 -0.8887 3664TIP3 OH267565 8.184 0.614 13.157 0.1632 0.3973 -0.5726 3664TIP3 H167566 8.124 0.541 13.172 1.6482 -0.6570 0.5826 3664TIP3 H267567 8.258 0.575 13.111 2.0766 0.5637 2.1384 3665TIP3 OH267568 2.333 11.181 12.173 -0.3092 -0.0918 0.0532 3665TIP3 H167569 2.403 11.129 12.132 -1.3342 0.0212 -2.0069 3665TIP3 H267570 2.305 11.130 12.248 0.0075 -1.5855 -0.8106 3666TIP3 OH267571 4.131 1.184 8.678 0.6670 -0.5178 -0.2380 3666TIP3 H167572 4.064 1.206 8.614 0.4858 0.3195 0.2325 3666TIP3 H267573 4.163 1.098 8.650 -1.1853 -1.3268 0.0123 3667TIP3 OH267574 4.730 10.271 12.756 0.3937 0.4422 0.2662 3667TIP3 H167575 4.729 10.253 12.662 -1.5177 -1.1521 0.5362 3667TIP3 H267576 4.647 10.315 12.773 1.5679 2.5588 0.9617 3668TIP3 OH267577 6.621 2.452 11.565 -0.1575 -0.5332 -0.6912 3668TIP3 H167578 6.599 2.395 11.491 0.5892 -2.4398 0.4956 3668TIP3 H267579 6.638 2.392 11.637 0.3594 1.2375 0.7128 3669TIP3 OH267580 10.563 1.532 1.483 0.0954 -0.7293 -0.0553 3669TIP3 H167581 10.532 1.484 1.560 0.1554 -0.3288 0.2227 3669TIP3 H267582 10.657 1.542 1.497 -0.3910 2.5792 1.6849 3670TIP3 OH267583 1.165 6.464 0.821 0.2922 -0.0305 -1.2898 3670TIP3 H167584 1.192 6.550 0.790 2.3860 -0.1987 -0.1376 3670TIP3 H267585 1.236 6.406 0.796 -1.3026 -1.5815 -2.4713 3671TIP3 OH267586 3.274 4.698 9.176 -0.3713 0.1792 0.2183 3671TIP3 H167587 3.336 4.756 9.133 0.3734 -0.9074 -0.2248 3671TIP3 H267588 3.272 4.620 9.121 0.2018 -1.0512 1.8406 3672TIP3 OH267589 6.160 2.417 0.986 -0.2464 -0.5524 -0.4265 3672TIP3 H167590 6.230 2.362 1.018 -0.9953 -0.6801 1.0747 3672TIP3 H267591 6.101 2.357 0.939 -1.0211 -1.0633 1.1373 3673TIP3 OH267592 1.070 0.438 12.054 0.0124 0.4102 0.4270 3673TIP3 H167593 1.092 0.390 12.134 2.7876 -1.6170 -1.3378 3673TIP3 H267594 0.996 0.390 12.017 -0.7004 0.8098 1.3260 3674TIP3 OH267595 9.575 0.520 1.324 0.4488 0.4750 0.1697 3674TIP3 H167596 9.584 0.425 1.315 -0.5565 0.4115 -0.2895 3674TIP3 H267597 9.505 0.531 1.388 -0.8253 0.8864 -1.2603 3675TIP3 OH267598 11.515 5.839 0.020 0.6290 0.4288 -0.0684 3675TIP3 H167599 11.512 5.885 0.104 -0.6340 -1.1259 0.7935 3675TIP3 H267600 11.427 5.849 -0.016 1.2253 1.2804 -1.3589 3676TIP3 OH267601 8.319 5.172 11.671 -0.4106 -0.2274 -0.2369 3676TIP3 H167602 8.245 5.211 11.625 -0.3434 0.4247 0.1977 3676TIP3 H267603 8.279 5.108 11.731 -0.7508 1.0154 0.9163 3677TIP3 OH267604 2.133 0.731 11.471 -0.5865 0.9147 0.3546 3677TIP3 H167605 2.152 0.824 11.460 1.7204 0.3346 -1.1258 3677TIP3 H267606 2.128 0.696 11.382 0.6663 -0.7388 0.8885 3678TIP3 OH267607 2.062 11.541 11.024 -0.0628 0.4664 -0.3867 3678TIP3 H167608 2.057 11.635 11.037 3.2978 0.4247 3.0578 3678TIP3 H267609 2.139 11.528 10.968 1.4290 -0.1568 1.6677 3679TIP3 OH267610 4.920 0.120 10.719 0.5902 -0.1125 -0.4740 3679TIP3 H167611 4.929 0.024 10.712 -0.8110 -0.1895 -1.4126 3679TIP3 H267612 4.928 0.137 10.813 3.2140 -0.8667 -0.4813 3680TIP3 OH267613 0.893 0.881 3.416 -0.0964 0.0798 0.5521 3680TIP3 H167614 0.877 0.822 3.491 -1.0876 0.3687 0.5886 3680TIP3 H267615 0.827 0.856 3.352 0.5441 0.0556 -0.1068 3681TIP3 OH267616 0.775 0.526 1.632 -0.2842 0.1643 0.6403 3681TIP3 H167617 0.749 0.539 1.723 0.8578 2.0345 0.7469 3681TIP3 H267618 0.703 0.476 1.594 -0.1398 -1.9384 2.8692 3682TIP3 OH267619 6.667 5.913 9.329 0.3761 0.0073 0.1107 3682TIP3 H167620 6.742 5.948 9.281 2.7019 -1.6225 2.2760 3682TIP3 H267621 6.650 5.977 9.398 -1.3150 1.1048 -1.2330 3683TIP3 OH267622 3.976 5.808 13.199 -0.1205 -0.2873 -0.2329 3683TIP3 H167623 4.003 5.831 13.110 -2.4504 -1.2398 -1.2631 3683TIP3 H267624 4.027 5.730 13.220 -0.0223 -0.4348 -0.9862 3684TIP3 OH267625 2.844 3.792 10.632 -0.6216 -0.2631 0.0062 3684TIP3 H167626 2.896 3.838 10.698 0.4368 -2.1220 0.5481 3684TIP3 H267627 2.769 3.848 10.617 -0.5710 0.5338 2.3309 3685TIP3 OH267628 10.708 5.124 11.013 -0.0537 0.1028 0.2867 3685TIP3 H167629 10.773 5.175 10.965 1.4303 -1.1303 0.8635 3685TIP3 H267630 10.708 5.161 11.101 0.6550 -0.5353 0.5677 3686TIP3 OH267631 10.081 2.566 1.977 0.0475 -0.6576 -0.1878 3686TIP3 H167632 10.105 2.653 1.943 -0.7478 -0.0991 0.6319 3686TIP3 H267633 10.149 2.547 2.042 -0.8312 0.2463 1.0410 3687TIP3 OH267634 7.786 6.307 0.419 -0.3070 -0.0599 0.1711 3687TIP3 H167635 7.808 6.390 0.377 -2.0827 -0.7708 -2.4073 3687TIP3 H267636 7.867 6.279 0.460 0.9560 1.8453 -0.8588 3688TIP3 OH267637 5.386 10.939 8.388 0.1574 -0.1247 -0.0373 3688TIP3 H167638 5.389 10.868 8.452 1.3058 1.1420 1.4189 3688TIP3 H267639 5.302 10.982 8.404 0.3850 0.1108 0.5466 3689TIP3 OH267640 5.310 5.427 8.672 -0.7589 -0.1089 -0.0387 3689TIP3 H167641 5.262 5.505 8.700 -0.7148 -0.7699 2.0226 3689TIP3 H267642 5.247 5.355 8.679 -1.4326 -0.1101 -3.8552 3690TIP3 OH267643 3.789 4.643 9.427 -0.2159 -0.0012 -0.4062 3690TIP3 H167644 3.721 4.690 9.475 0.5195 0.1787 0.4709 3690TIP3 H267645 3.741 4.577 9.377 -1.4467 2.4002 -2.6565 3691TIP3 OH267646 3.059 4.379 10.250 0.3707 0.0063 -0.4187 3691TIP3 H167647 2.978 4.416 10.285 -0.2092 -1.5587 -0.0677 3691TIP3 H267648 3.089 4.318 10.317 2.7435 1.7102 0.2071 3692TIP3 OH267649 5.507 2.459 10.235 -0.0307 -0.4402 -0.4367 3692TIP3 H167650 5.556 2.481 10.156 0.3988 1.6027 0.3363 3692TIP3 H267651 5.417 2.486 10.215 0.2831 1.1185 0.1096 3693TIP3 OH267652 3.600 5.012 10.262 0.1757 -0.2134 0.4251 3693TIP3 H167653 3.600 4.923 10.297 0.5151 -1.1032 -1.6768 3693TIP3 H267654 3.677 5.016 10.206 -0.5529 0.9618 -0.5550 3694TIP3 OH267655 6.733 2.270 9.654 0.0835 0.0865 0.2972 3694TIP3 H167656 6.809 2.299 9.705 -0.4607 0.0563 1.1383 3694TIP3 H267657 6.750 2.177 9.636 0.7386 0.3355 -0.4359 3695TIP3 OH267658 5.542 6.542 9.120 0.5499 -0.2567 -0.0612 3695TIP3 H167659 5.616 6.581 9.168 0.8838 -0.6843 -0.2225 3695TIP3 H267660 5.568 6.546 9.028 -0.1245 0.6327 -0.2304 3696TIP3 OH267661 10.441 10.785 13.319 -0.0410 -0.6228 -0.5036 3696TIP3 H167662 10.476 10.866 13.281 -0.3183 0.4651 1.4236 3696TIP3 H267663 10.355 10.810 13.353 -0.5082 -1.9683 -0.6477 3697TIP3 OH267664 2.828 7.293 12.056 -0.1132 0.6493 -0.0933 3697TIP3 H167665 2.814 7.351 12.131 -0.9742 -0.3750 0.5657 3697TIP3 H267666 2.770 7.326 11.988 -1.0952 0.1927 0.5015 3698TIP3 OH267667 7.835 7.106 10.250 0.2071 0.1917 0.1691 3698TIP3 H167668 7.758 7.090 10.305 -0.2371 1.6128 -0.0088 3698TIP3 H267669 7.877 7.182 10.290 1.3899 -0.4239 0.1158 3699TIP3 OH267670 5.244 1.538 12.060 0.3781 -0.5252 -0.9537 3699TIP3 H167671 5.269 1.625 12.092 3.0512 -1.3654 -0.5114 3699TIP3 H267672 5.279 1.534 11.971 -1.3982 -0.5249 -1.6965 3700TIP3 OH267673 1.498 2.308 12.569 -0.0839 0.1562 -0.0075 3700TIP3 H167674 1.409 2.291 12.600 -0.2015 0.4341 -0.1879 3700TIP3 H267675 1.552 2.244 12.614 0.0267 1.6516 2.1589 3701TIP3 OH267676 10.842 6.072 1.631 -0.0131 0.1222 0.1961 3701TIP3 H167677 10.751 6.089 1.654 -0.3196 0.9400 -1.4748 3701TIP3 H267678 10.843 5.979 1.605 -0.7838 0.5325 -1.4520 3702TIP3 OH267679 5.704 11.443 0.355 0.2441 0.4687 0.0412 3702TIP3 H167680 5.647 11.371 0.382 0.1923 0.5777 0.2341 3702TIP3 H267681 5.770 11.403 0.299 -0.6744 0.5101 -1.1180 3703TIP3 OH267682 3.548 3.241 9.976 0.0848 -0.1573 0.1993 3703TIP3 H167683 3.543 3.277 10.064 1.5654 -0.9470 0.6340 3703TIP3 H267684 3.578 3.314 9.921 -0.3739 0.2037 0.4207 3704TIP3 OH267685 7.252 0.886 2.186 0.0828 0.7518 -0.4169 3704TIP3 H167686 7.295 0.821 2.129 -2.2921 0.3847 -1.9031 3704TIP3 H267687 7.181 0.838 2.229 0.7885 1.4450 1.6627 3705TIP3 OH267688 4.059 10.937 11.941 0.0971 0.2939 0.6420 3705TIP3 H167689 4.088 11.009 11.997 0.3580 0.9568 -0.3195 3705TIP3 H267690 4.138 10.885 11.926 0.1564 0.4599 0.3871 3706TIP3 OH267691 6.207 4.529 11.638 -0.0778 -0.0953 -0.4921 3706TIP3 H167692 6.267 4.460 11.665 -1.6737 -1.8418 -1.1534 3706TIP3 H267693 6.243 4.609 11.676 1.0873 -1.4786 1.5069 3707TIP3 OH267694 3.025 5.023 11.307 0.5624 -0.0897 -0.0802 3707TIP3 H167695 2.997 4.972 11.383 -0.6063 2.4210 1.2892 3707TIP3 H267696 3.105 5.067 11.335 1.0158 -0.3664 -0.9019 3708TIP3 OH267697 5.897 3.411 13.345 -0.0194 0.3878 -0.6715 3708TIP3 H167698 5.807 3.443 13.339 0.3256 1.1926 -1.6179 3708TIP3 H267699 5.948 3.486 13.373 0.0281 -0.6657 2.4450 3709TIP3 OH267700 6.029 0.162 11.867 -0.2664 0.0990 -0.3943 3709TIP3 H167701 6.052 0.177 11.959 0.8555 -0.2608 -0.6118 3709TIP3 H267702 6.102 0.112 11.832 -0.2532 1.0156 -1.7273 3710TIP3 OH267703 8.063 8.111 11.424 -0.3672 -0.8701 -0.2975 3710TIP3 H167704 8.050 8.090 11.332 0.1400 1.2512 -0.9249 3710TIP3 H267705 7.974 8.118 11.460 -0.6120 -0.2766 -1.0037 3711TIP3 OH267706 5.568 5.464 8.538 -0.5842 -0.1814 -0.2606 3711TIP3 H167707 5.617 5.425 8.610 0.7217 1.5607 -0.1563 3711TIP3 H267708 5.481 5.425 8.545 -0.7245 0.4360 2.7305 3712TIP3 OH267709 6.819 2.724 2.297 -0.3876 -0.5203 -0.1456 3712TIP3 H167710 6.822 2.806 2.347 0.7455 -0.4135 -0.3635 3712TIP3 H267711 6.737 2.730 2.247 -0.3091 0.5044 -0.1865 3713TIP3 OH267712 0.476 5.072 10.769 0.0078 0.5313 0.0742 3713TIP3 H167713 0.477 4.978 10.784 1.1330 0.8146 2.1567 3713TIP3 H267714 0.387 5.099 10.791 -0.1549 0.0274 0.0355 3714TIP3 OH267715 9.933 3.715 9.303 -0.1172 0.0934 1.0243 3714TIP3 H167716 9.982 3.650 9.253 -0.6320 0.8238 -0.4621 3714TIP3 H267717 9.848 3.721 9.260 0.0428 2.0137 0.8842 3715TIP3 OH267718 6.371 8.412 10.749 -0.4513 0.2723 -0.9919 3715TIP3 H167719 6.331 8.453 10.672 0.2539 1.2225 -0.8729 3715TIP3 H267720 6.304 8.418 10.817 -1.1122 -0.6545 -1.5364 3716TIP3 OH267721 1.585 5.377 12.602 -0.5350 0.3586 0.2947 3716TIP3 H167722 1.581 5.289 12.638 -1.6254 -1.0608 -2.9388 3716TIP3 H267723 1.668 5.380 12.555 -0.4026 1.1530 0.5629 3717TIP3 OH267724 8.876 4.387 11.756 -0.5064 -0.7736 -0.6629 3717TIP3 H167725 8.870 4.478 11.727 1.8093 -0.5426 -0.5749 3717TIP3 H267726 8.846 4.389 11.847 -2.1100 -0.4504 -1.1618 3718TIP3 OH267727 5.146 0.092 10.403 -0.3073 0.2015 0.0703 3718TIP3 H167728 5.067 0.143 10.390 -0.1225 0.8221 1.1950 3718TIP3 H267729 5.145 0.070 10.497 0.7013 -0.0090 0.0444 3719TIP3 OH267730 3.867 0.097 10.207 0.5074 -0.6487 0.4127 3719TIP3 H167731 3.870 0.007 10.175 -0.7070 0.6418 -4.1356 3719TIP3 H267732 3.954 0.132 10.189 0.6238 -0.6195 1.0446 3720TIP3 OH267733 2.832 1.040 2.359 0.0862 -0.2937 -0.1269 3720TIP3 H167734 2.755 0.994 2.393 -0.0217 0.3367 0.5090 3720TIP3 H267735 2.848 1.001 2.273 -0.8348 -0.5505 -0.1865 3721TIP3 OH267736 5.638 2.724 1.856 0.1874 0.4464 0.2363 3721TIP3 H167737 5.605 2.814 1.859 -0.7433 0.2191 -1.4915 3721TIP3 H267738 5.567 2.671 1.892 -0.7474 0.1300 -1.8759 3722TIP3 OH267739 8.538 1.419 13.047 0.2630 -0.1593 0.1325 3722TIP3 H167740 8.623 1.383 13.023 0.7238 1.1653 -0.2677 3722TIP3 H267741 8.558 1.493 13.105 -0.6669 -0.5287 0.9613 3723TIP3 OH267742 8.055 10.234 10.476 0.0389 0.1632 0.0886 3723TIP3 H167743 7.994 10.183 10.422 -1.5692 2.0144 0.0293 3723TIP3 H267744 8.058 10.320 10.434 1.5176 0.5898 0.9957 3724TIP3 OH267745 6.025 9.885 1.628 0.2515 0.5053 -0.0749 3724TIP3 H167746 6.015 9.818 1.696 -0.6961 -0.1958 -0.8770 3724TIP3 H267747 6.041 9.966 1.677 0.7632 -0.1765 0.9345 3725TIP3 OH267748 11.468 7.533 0.723 0.4114 0.4743 0.1542 3725TIP3 H167749 11.424 7.618 0.721 1.3888 1.0043 0.6574 3725TIP3 H267750 11.483 7.512 0.630 -2.3277 -0.5297 -0.1795 3726TIP3 OH267751 0.252 10.346 10.405 -0.4991 -0.4663 -0.2629 3726TIP3 H167752 0.341 10.333 10.437 -0.1250 -0.0775 -1.1183 3726TIP3 H267753 0.232 10.437 10.425 -0.7294 -0.5733 -0.0084 3727TIP3 OH267754 3.270 4.305 1.918 0.2756 -0.2115 0.2562 3727TIP3 H167755 3.352 4.310 1.869 0.6737 0.7394 0.9876 3727TIP3 H267756 3.251 4.212 1.923 1.2144 -0.4334 -0.0787 3728TIP3 OH267757 3.296 10.662 9.950 -0.1696 0.3501 -0.1403 3728TIP3 H167758 3.302 10.730 9.882 0.4130 0.3566 -0.0913 3728TIP3 H267759 3.245 10.592 9.910 -1.5218 1.1638 0.1043 3729TIP3 OH267760 9.140 0.715 13.086 0.5481 -0.4532 -0.1351 3729TIP3 H167761 9.154 0.635 13.136 0.5591 0.3351 1.1416 3729TIP3 H267762 9.052 0.744 13.111 -0.0213 -0.7824 -1.6350 3730TIP3 OH267763 1.975 5.420 10.497 -0.0807 -0.1183 -0.2168 3730TIP3 H167764 2.042 5.474 10.455 0.7188 0.7115 1.9752 3730TIP3 H267765 1.961 5.462 10.583 0.3080 -3.1537 1.4668 3731TIP3 OH267766 0.990 2.489 11.962 0.3071 0.0568 -0.2665 3731TIP3 H167767 0.895 2.496 11.947 0.2156 -0.8786 -0.1837 3731TIP3 H267768 0.999 2.411 12.017 1.2009 -0.2936 -0.9082 3732TIP3 OH267769 1.965 0.828 8.425 0.0266 -0.0221 -0.0376 3732TIP3 H167770 1.914 0.810 8.345 -0.8133 0.6307 0.3429 3732TIP3 H267771 1.951 0.750 8.479 -2.2039 0.9166 0.8797 3733TIP3 OH267772 2.649 10.730 9.962 -0.0432 -0.0101 -0.4263 3733TIP3 H167773 2.686 10.644 9.980 -0.3919 -0.3024 -1.0357 3733TIP3 H267774 2.706 10.768 9.895 -0.0087 0.1476 -0.3094 3734TIP3 OH267775 5.640 5.059 9.734 -0.8332 0.3159 0.3048 3734TIP3 H167776 5.624 4.979 9.784 0.9527 0.7507 1.6512 3734TIP3 H267777 5.713 5.102 9.778 0.2318 1.2224 -2.1246 3735TIP3 OH267778 4.187 3.071 12.747 -0.2737 -0.0043 -0.3508 3735TIP3 H167779 4.184 3.165 12.763 -1.3005 0.0053 -0.5293 3735TIP3 H267780 4.110 3.036 12.792 0.1730 -0.7786 -0.1745 3736TIP3 OH267781 4.570 7.367 9.742 0.0910 0.1601 -0.2915 3736TIP3 H167782 4.573 7.279 9.779 -1.3760 0.9744 1.9649 3736TIP3 H267783 4.546 7.354 9.650 -0.2388 -1.7758 0.0358 3737TIP3 OH267784 5.501 5.589 11.532 0.4040 0.2347 0.0946 3737TIP3 H167785 5.440 5.580 11.458 -0.8672 1.0895 0.9888 3737TIP3 H267786 5.516 5.683 11.539 3.2860 -0.0367 -1.1790 3738TIP3 OH267787 4.278 5.221 4.814 -0.1774 -0.1839 0.3102 3738TIP3 H167788 4.349 5.189 4.868 0.8719 0.3077 -0.7207 3738TIP3 H267789 4.320 5.246 4.731 -1.3199 1.3650 0.1372 3739TIP3 OH267790 10.325 4.251 8.766 -0.0599 0.2442 0.7154 3739TIP3 H167791 10.229 4.248 8.758 0.0044 0.0413 -0.1429 3739TIP3 H267792 10.354 4.283 8.681 0.7869 -2.6832 -0.2325 3740TIP3 OH267793 5.642 2.121 12.885 -0.1474 0.1698 0.4440 3740TIP3 H167794 5.656 2.216 12.885 0.2824 0.1640 2.9202 3740TIP3 H267795 5.725 2.085 12.855 -0.0986 0.5522 0.1103 3741TIP3 OH267796 4.283 4.871 12.393 -0.5961 -0.3434 0.2396 3741TIP3 H167797 4.331 4.914 12.323 -2.1121 1.3034 0.1221 3741TIP3 H267798 4.306 4.920 12.472 0.1860 -1.4385 0.7141 3742TIP3 OH267799 7.060 5.274 9.415 0.2930 0.2156 0.1188 3742TIP3 H167800 7.094 5.252 9.329 0.9346 -1.2117 0.7006 3742TIP3 H267801 6.996 5.343 9.399 -1.4192 -1.6828 -1.7986 3743TIP3 OH267802 0.861 3.361 12.481 0.6649 0.3245 0.1553 3743TIP3 H167803 0.892 3.314 12.404 0.7398 2.4248 -1.1682 3743TIP3 H267804 0.800 3.300 12.523 -0.2350 -0.4823 -2.1698 3744TIP3 OH267805 5.245 0.266 11.301 0.5873 0.5284 -0.0925 3744TIP3 H167806 5.339 0.285 11.307 0.2665 1.9717 1.0502 3744TIP3 H267807 5.225 0.218 11.381 0.2137 0.8785 0.0254 3745TIP3 OH267808 4.121 2.117 10.185 0.1792 0.2792 -0.2267 3745TIP3 H167809 4.053 2.142 10.248 -0.1401 -1.2528 0.1030 3745TIP3 H267810 4.201 2.159 10.217 -0.1811 0.3158 0.6536 3746TIP3 OH267811 5.711 4.703 10.652 0.0206 0.0389 -0.4041 3746TIP3 H167812 5.790 4.745 10.619 -0.5943 0.5494 -1.2468 3746TIP3 H267813 5.647 4.774 10.661 0.1451 -0.0420 1.9543 3747TIP3 OH267814 10.922 4.583 12.665 -0.4325 -0.3428 0.1235 3747TIP3 H167815 10.844 4.528 12.655 0.5919 -1.7630 -0.3121 3747TIP3 H267816 10.959 4.588 12.578 0.7663 -0.9135 0.5801 3748TIP3 OH267817 2.184 2.542 9.320 -0.0252 -0.1309 0.1513 3748TIP3 H167818 2.221 2.570 9.404 -0.4579 0.9220 0.0080 3748TIP3 H267819 2.252 2.488 9.280 0.4850 -0.0119 0.8473 3749TIP3 OH267820 4.793 3.056 13.467 -0.3278 -0.3919 0.0484 3749TIP3 H167821 4.736 3.034 13.541 -0.1643 1.6931 0.8559 3749TIP3 H267822 4.733 3.090 13.401 -0.1398 1.7909 0.8936 3750TIP3 OH267823 3.334 6.977 1.072 -0.5361 0.1237 -0.3827 3750TIP3 H167824 3.285 6.972 1.154 -1.4608 -1.0398 -0.9673 3750TIP3 H267825 3.305 7.059 1.032 -0.4436 0.4549 0.2215 3751TIP3 OH267826 2.909 11.418 11.498 -0.1313 -0.3924 0.0114 3751TIP3 H167827 2.843 11.370 11.447 -0.3642 0.2142 -0.2686 3751TIP3 H267828 2.928 11.360 11.572 -0.2294 -1.0242 -0.4437 3752TIP3 OH267829 5.469 10.340 8.795 0.2123 0.0201 -0.5956 3752TIP3 H167830 5.450 10.362 8.704 -0.4682 -0.2294 -0.5236 3752TIP3 H267831 5.563 10.322 8.797 0.3909 0.8580 -1.0716 3753TIP3 OH267832 0.122 1.819 11.529 0.1880 0.3729 -0.0059 3753TIP3 H167833 0.086 1.898 11.570 -0.4317 -0.1234 0.4007 3753TIP3 H267834 0.172 1.776 11.598 0.4506 0.3488 -0.2053 3754TIP3 OH267835 5.420 3.647 11.678 0.0049 -0.8744 0.0337 3754TIP3 H167836 5.422 3.553 11.696 2.1002 -0.6411 1.4646 3754TIP3 H267837 5.452 3.654 11.588 0.5363 -1.5235 0.1557 3755TIP3 OH267838 1.887 4.494 12.989 0.2328 0.1956 0.0858 3755TIP3 H167839 1.965 4.509 12.935 0.6320 -0.5715 0.4325 3755TIP3 H267840 1.884 4.399 13.001 0.5538 0.4031 2.0219 3756TIP3 OH267841 7.269 8.187 9.370 -0.1832 0.4206 -0.8060 3756TIP3 H167842 7.252 8.093 9.377 0.2924 0.3472 -0.5947 3756TIP3 H267843 7.182 8.227 9.368 -0.4122 0.1369 1.2930 3757TIP3 OH267844 2.936 6.507 10.389 1.0682 0.4280 0.5314 3757TIP3 H167845 2.888 6.446 10.444 -0.8556 1.2959 -0.1206 3757TIP3 H267846 2.918 6.477 10.299 0.4306 1.6950 0.2204 3758TIP3 OH267847 9.230 7.013 11.490 -0.4019 0.0318 0.0776 3758TIP3 H167848 9.306 7.010 11.432 -1.1060 1.5756 -1.0023 3758TIP3 H267849 9.179 6.935 11.469 0.1635 -0.2525 -0.2267 3759TIP3 OH267850 3.790 4.480 9.684 -0.3487 -0.3392 -0.5813 3759TIP3 H167851 3.829 4.451 9.766 -0.2198 -0.4757 -0.6920 3759TIP3 H267852 3.860 4.528 9.639 -0.3664 -0.4174 -0.6919 3760TIP3 OH267853 2.784 5.242 10.197 -0.1927 -0.1741 -0.0930 3760TIP3 H167854 2.771 5.336 10.197 -1.7576 -0.3374 1.5093 3760TIP3 H267855 2.711 5.207 10.147 -0.5622 -0.6015 0.7227 3761TIP3 OH267856 0.951 9.873 11.819 0.1511 -0.4955 -0.6703 3761TIP3 H167857 1.040 9.844 11.838 0.3814 -0.4007 -1.5546 3761TIP3 H267858 0.961 9.961 11.783 -0.3168 -0.4134 -0.6046 3762TIP3 OH267859 4.584 6.600 10.216 0.0054 0.7689 -0.4600 3762TIP3 H167860 4.593 6.679 10.270 -0.3307 -0.7813 2.0601 3762TIP3 H267861 4.492 6.574 10.227 0.6501 -1.2296 0.7654 3763TIP3 OH267862 11.267 1.796 0.313 0.5695 -0.2142 -0.4137 3763TIP3 H167863 11.345 1.833 0.271 0.0555 0.7863 -0.5270 3763TIP3 H267864 11.199 1.862 0.299 0.2808 0.0082 1.6854 3764TIP3 OH267865 0.756 1.323 8.940 0.3705 0.4545 -0.6993 3764TIP3 H167866 0.818 1.391 8.914 0.8850 -0.1876 -1.1705 3764TIP3 H267867 0.694 1.317 8.868 -1.0688 2.0065 0.3140 3765TIP3 OH267868 4.181 0.828 11.133 -0.1440 -0.1460 -0.2352 3765TIP3 H167869 4.099 0.819 11.182 -0.1395 -1.0668 -0.3858 3765TIP3 H267870 4.182 0.754 11.072 0.4552 0.2670 -0.7551 3766TIP3 OH267871 4.113 8.777 0.226 0.0506 -0.5744 0.1853 3766TIP3 H167872 4.090 8.839 0.294 2.5747 1.0695 -0.3107 3766TIP3 H267873 4.209 8.780 0.222 0.1891 -3.3507 -0.9665 3767TIP3 OH267874 9.670 3.477 13.066 -0.2068 -0.5752 0.1513 3767TIP3 H167875 9.687 3.512 13.153 -0.0515 0.0438 -0.1175 3767TIP3 H267876 9.575 3.486 13.055 0.1045 2.6616 -1.0577 3768TIP3 OH267877 6.824 1.061 10.666 -0.6459 0.2467 -0.3794 3768TIP3 H167878 6.735 1.092 10.687 -0.7754 -0.7056 0.5724 3768TIP3 H267879 6.854 1.018 10.746 1.4034 2.0809 -0.0631 3769TIP3 OH267880 7.942 10.592 9.106 0.1050 -0.4808 0.1724 3769TIP3 H167881 7.939 10.637 9.190 0.8569 0.3025 -0.2055 3769TIP3 H267882 8.036 10.590 9.083 -0.2422 1.9558 -2.0181 3770TIP3 OH267883 5.898 2.589 8.896 0.2119 -0.4824 0.0826 3770TIP3 H167884 5.836 2.644 8.944 1.3959 -1.9495 3.6630 3770TIP3 H267885 5.846 2.514 8.868 -0.2108 -0.3882 0.5923 3771TIP3 OH267886 4.861 3.256 8.958 -0.1830 0.5503 -0.3095 3771TIP3 H167887 4.780 3.230 8.913 -0.3365 -1.3835 0.9393 3771TIP3 H267888 4.845 3.233 9.050 2.1029 -0.7782 -0.1669 3772TIP3 OH267889 4.903 3.298 10.998 -0.0177 -0.3812 0.0386 3772TIP3 H167890 4.969 3.283 10.931 -1.2979 -0.7740 -1.1876 3772TIP3 H267891 4.940 3.367 11.054 1.5376 -0.8187 -0.4016 3773TIP3 OH267892 2.846 10.095 11.869 -0.1246 -0.3560 0.1363 3773TIP3 H167893 2.846 10.144 11.787 -2.4879 -0.4140 0.0386 3773TIP3 H267894 2.929 10.116 11.910 1.0862 -0.2369 -2.2109 3774TIP3 OH267895 6.490 7.748 10.622 0.1368 0.5066 0.4592 3774TIP3 H167896 6.418 7.784 10.570 0.5083 -0.8838 -1.1200 3774TIP3 H267897 6.561 7.811 10.611 -0.1748 0.8326 0.2770 3775TIP3 OH267898 6.233 2.076 12.363 -0.1226 -0.3740 0.0823 3775TIP3 H167899 6.221 1.994 12.411 -2.5466 -0.7993 -1.0649 3775TIP3 H267900 6.170 2.070 12.291 1.4543 1.4168 -1.5405 3776TIP3 OH267901 3.501 9.123 13.104 -0.1446 -0.5306 -0.1804 3776TIP3 H167902 3.577 9.082 13.063 1.2061 0.9527 0.7035 3776TIP3 H267903 3.433 9.056 13.100 0.8219 -1.4884 -2.0892 3777TIP3 OH267904 2.950 0.814 13.254 -0.2242 0.0547 0.1551 3777TIP3 H167905 2.879 0.876 13.235 0.9255 2.0270 1.8652 3777TIP3 H267906 3.030 0.863 13.236 0.7669 -0.3444 2.8907 3778TIP3 OH267907 3.424 5.578 9.448 -0.4258 -0.0995 0.1073 3778TIP3 H167908 3.426 5.654 9.507 0.6370 -1.4324 1.8978 3778TIP3 H267909 3.446 5.614 9.362 0.7602 1.5366 1.0308 3779TIP3 OH267910 1.658 10.218 9.327 0.0502 0.0032 -0.2334 3779TIP3 H167911 1.726 10.227 9.394 -0.4290 1.6117 0.0663 3779TIP3 H267912 1.690 10.271 9.254 -0.6709 0.4147 -0.2549 3780TIP3 OH267913 3.086 5.335 10.592 -0.8085 0.1587 -0.1891 3780TIP3 H167914 3.009 5.363 10.642 -1.4931 1.8095 -2.0170 3780TIP3 H267915 3.144 5.411 10.594 0.9367 -1.1555 1.3693 3781TIP3 OH267916 6.982 2.545 8.813 -0.1400 0.1736 0.4799 3781TIP3 H167917 6.992 2.499 8.896 -0.4763 -1.1389 -0.1777 3781TIP3 H267918 6.900 2.512 8.777 -0.0818 0.8492 -0.2950 3782TIP3 OH267919 9.350 2.089 9.686 -0.0481 -0.4256 0.0435 3782TIP3 H167920 9.278 2.026 9.697 0.4223 -0.5997 2.8368 3782TIP3 H267921 9.424 2.048 9.731 1.2288 0.7150 -0.9342 3783TIP3 OH267922 9.199 7.182 11.035 0.0993 -0.7443 0.5072 3783TIP3 H167923 9.271 7.213 11.091 -0.1205 -0.4944 0.6493 3783TIP3 H267924 9.128 7.244 11.049 -0.0009 -0.7516 0.0413 3784TIP3 OH267925 9.217 6.071 10.078 0.1974 -0.6814 0.3522 3784TIP3 H167926 9.213 5.989 10.028 1.2779 -0.3799 -0.2581 3784TIP3 H267927 9.246 6.136 10.015 -0.3734 0.1291 0.9059 3785TIP3 OH267928 7.709 9.344 9.921 -0.0723 -0.4651 -0.3238 3785TIP3 H167929 7.631 9.289 9.931 -2.1099 2.5171 1.9458 3785TIP3 H267930 7.781 9.289 9.952 -1.6132 -2.6089 -0.3536 3786TIP3 OH267931 6.196 2.226 0.542 0.1897 0.1318 -0.4587 3786TIP3 H167932 6.113 2.227 0.494 0.9472 -0.8443 -1.8822 3786TIP3 H267933 6.186 2.154 0.604 -0.4776 0.8415 0.2839 3787TIP3 OH267934 10.822 2.845 8.928 -0.2069 -0.0481 0.1735 3787TIP3 H167935 10.869 2.925 8.908 0.7793 -0.4664 0.7287 3787TIP3 H267936 10.737 2.875 8.962 -0.0789 0.7377 -0.1832 3788TIP3 OH267937 5.662 1.130 9.680 0.1301 0.0737 0.4975 3788TIP3 H167938 5.633 1.101 9.594 -0.8614 0.9515 0.5151 3788TIP3 H267939 5.582 1.143 9.730 0.6634 0.2338 1.3341 3789TIP3 OH267940 3.937 4.017 12.006 -0.0480 0.4384 -0.1075 3789TIP3 H167941 3.944 3.976 11.919 -0.8760 -1.3813 0.6198 3789TIP3 H267942 4.017 3.990 12.052 -0.1563 0.4181 0.0714 3790TIP3 OH267943 7.796 4.990 9.222 -0.3569 -0.0744 0.6171 3790TIP3 H167944 7.823 5.082 9.224 0.9673 -0.4053 -0.6515 3790TIP3 H267945 7.830 4.953 9.303 -2.3199 0.8782 1.9634 3791TIP3 OH267946 1.119 6.950 11.702 0.0760 0.0964 -0.7212 3791TIP3 H167947 1.111 7.046 11.705 -0.3168 0.0794 -1.1841 3791TIP3 H267948 1.213 6.935 11.690 0.1246 0.4271 -0.7832 3792TIP3 OH267949 5.208 11.312 9.328 -0.8165 0.4814 -0.0716 3792TIP3 H167950 5.288 11.364 9.330 -0.4350 -0.1077 0.1773 3792TIP3 H267951 5.215 11.261 9.247 -0.7534 0.1498 0.1381 3793TIP3 OH267952 9.630 7.325 0.642 0.2234 0.3689 0.2574 3793TIP3 H167953 9.701 7.280 0.688 -0.8438 -0.1312 1.5135 3793TIP3 H267954 9.659 7.332 0.552 -0.0086 -4.0560 -0.3803 3794TIP3 OH267955 0.587 5.025 10.171 -0.4007 0.0243 0.3722 3794TIP3 H167956 0.558 5.047 10.259 -2.9015 -1.3854 -0.0076 3794TIP3 H267957 0.523 5.067 10.113 -0.4566 -1.3548 -0.6281 3795TIP3 OH267958 1.171 8.533 10.241 -0.6938 0.2045 -0.4233 3795TIP3 H167959 1.179 8.626 10.218 -2.0219 0.4022 -0.1662 3795TIP3 H267960 1.233 8.489 10.183 1.7818 1.4607 1.1270 3796TIP3 OH267961 11.475 7.572 9.021 0.1075 0.0815 -0.2466 3796TIP3 H167962 11.481 7.615 8.936 -0.2151 -1.3406 -1.0244 3796TIP3 H267963 11.565 7.565 9.051 0.3425 -0.4729 -1.0427 3797TIP3 OH267964 4.507 1.108 9.747 -0.3073 0.2771 -0.6298 3797TIP3 H167965 4.543 1.023 9.721 -2.2208 -0.3350 -1.4448 3797TIP3 H267966 4.573 1.172 9.719 0.6566 -0.8627 -1.0156 3798TIP3 OH267967 7.522 5.907 9.453 -0.0069 0.8043 -0.7857 3798TIP3 H167968 7.595 5.880 9.508 -1.3886 -1.3990 0.0803 3798TIP3 H267969 7.555 5.984 9.405 2.4937 0.4882 0.2969 3799TIP3 OH267970 2.362 11.270 1.221 0.4150 -0.1938 0.1560 3799TIP3 H167971 2.370 11.353 1.267 0.2343 -0.1464 0.1006 3799TIP3 H267972 2.446 11.226 1.237 -0.9600 -1.8649 3.8074 3800TIP3 OH267973 6.805 0.125 12.458 -0.5232 0.1212 -0.6032 3800TIP3 H167974 6.713 0.127 12.481 -0.1640 -0.1808 0.9874 3800TIP3 H267975 6.814 0.190 12.388 -1.8490 0.4709 -0.4709 3801TIP3 OH267976 1.887 8.961 12.937 -0.0671 -0.3858 -0.4995 3801TIP3 H167977 1.942 9.034 12.963 -1.2180 0.6243 -0.8473 3801TIP3 H267978 1.950 8.895 12.906 1.0098 0.2541 0.2371 3802TIP3 OH267979 6.775 4.669 10.667 -0.3173 -0.0948 0.0617 3802TIP3 H167980 6.770 4.741 10.605 0.2514 -0.4818 -0.4362 3802TIP3 H267981 6.686 4.633 10.670 -0.4968 0.3390 -0.0256 3803TIP3 OH267982 1.261 8.636 12.553 -0.0324 -0.4535 0.4518 3803TIP3 H167983 1.173 8.601 12.561 -0.1289 -0.0417 1.2766 3803TIP3 H267984 1.292 8.605 12.468 -1.1092 -0.2955 -0.0112 3804TIP3 OH267985 5.165 8.199 9.674 0.1709 0.1075 0.2636 3804TIP3 H167986 5.257 8.191 9.649 -0.2965 -0.2164 -1.5428 3804TIP3 H267987 5.125 8.249 9.602 -0.7866 1.6330 1.7641 3805TIP3 OH267988 9.971 1.227 12.422 0.3803 0.4181 -0.1925 3805TIP3 H167989 10.061 1.253 12.442 0.9130 0.1182 -2.0424 3805TIP3 H267990 9.959 1.144 12.468 0.2897 1.4819 1.8115 3806TIP3 OH267991 4.079 8.960 11.835 -0.1723 0.0653 0.4773 3806TIP3 H167992 4.004 8.965 11.777 0.2726 -0.0992 -0.1227 3806TIP3 H267993 4.152 8.994 11.783 0.1176 0.4979 1.1421 3807TIP3 OH267994 7.620 2.066 10.205 0.1186 -0.7424 0.6306 3807TIP3 H167995 7.562 2.026 10.139 0.0912 -0.9071 0.7562 3807TIP3 H267996 7.602 2.160 10.198 1.6069 -0.5292 -1.0442 3808TIP3 OH267997 8.691 11.560 10.057 -0.0883 0.0276 -0.5927 3808TIP3 H167998 8.657 11.647 10.076 -0.2130 -0.4478 1.6202 3808TIP3 H267999 8.764 11.575 9.996 -0.0496 1.6784 -0.1825 3809TIP3 OH268000 3.070 2.304 3.717 -0.9492 -0.0580 -0.1026 3809TIP3 H168001 2.984 2.275 3.749 0.5286 -1.6503 2.8100 3809TIP3 H268002 3.093 2.377 3.775 -1.2795 2.0584 -2.4553 3810TIP3 OH268003 6.566 8.615 1.477 -0.2676 0.1348 -0.1340 3810TIP3 H168004 6.542 8.696 1.432 0.3014 0.6705 0.4924 3810TIP3 H268005 6.485 8.564 1.479 -0.4172 0.2943 -1.3216 3811TIP3 OH268006 7.295 5.084 11.914 -0.5840 -0.0014 0.0164 3811TIP3 H168007 7.331 5.017 11.972 -2.9619 0.3855 2.1079 3811TIP3 H268008 7.324 5.167 11.951 -0.4820 0.2154 -0.5369 3812TIP3 OH268009 7.160 6.416 11.317 0.1095 0.1196 0.1775 3812TIP3 H168010 7.235 6.457 11.274 0.7671 -1.5593 -0.3222 3812TIP3 H268011 7.102 6.389 11.245 0.1873 -0.7566 0.4312 3813TIP3 OH268012 1.060 4.541 10.681 -0.0398 -0.0019 0.2060 3813TIP3 H168013 1.139 4.498 10.649 0.1540 -0.0350 0.7118 3813TIP3 H268014 1.063 4.629 10.643 -1.1876 -0.8471 -2.0392 3814TIP3 OH268015 5.351 5.113 9.915 0.0102 -0.7468 -0.4024 3814TIP3 H168016 5.383 5.120 10.005 1.8182 -1.4112 -0.9342 3814TIP3 H268017 5.391 5.188 9.870 -0.0857 -0.9607 -0.8491 3815TIP3 OH268018 6.555 0.922 10.324 0.3584 0.0793 -0.4875 3815TIP3 H168019 6.535 0.841 10.370 5.5915 -0.1866 1.9940 3815TIP3 H268020 6.623 0.898 10.260 1.9901 2.3508 0.2396 3816TIP3 OH268021 6.258 1.859 2.129 0.0987 0.1261 -0.1783 3816TIP3 H168022 6.319 1.923 2.093 0.7745 0.5502 1.6203 3816TIP3 H268023 6.171 1.900 2.119 0.1972 0.0489 -1.6185 3817TIP3 OH268024 4.276 3.811 0.428 -0.1781 -0.0723 -0.3825 3817TIP3 H168025 4.276 3.901 0.396 -0.2531 -0.0549 -0.3315 3817TIP3 H268026 4.369 3.791 0.443 -0.2386 0.3387 0.5902 3818TIP3 OH268027 3.155 11.589 9.820 0.6582 -0.1462 -0.3723 3818TIP3 H168028 3.098 11.665 9.810 0.2913 -0.4798 -0.8464 3818TIP3 H268029 3.197 11.602 9.905 -0.6862 -0.2565 0.3341 3819TIP3 OH268030 2.038 9.041 11.598 0.6608 -0.0261 0.7770 3819TIP3 H168031 2.126 9.078 11.610 0.6578 0.0866 0.4523 3819TIP3 H268032 1.999 9.046 11.685 0.4096 1.3889 0.6025 3820TIP3 OH268033 3.411 3.525 11.227 0.0603 -0.7057 -0.2970 3820TIP3 H168034 3.428 3.452 11.167 -0.2242 -2.7387 1.9919 3820TIP3 H268035 3.361 3.587 11.174 2.6970 -0.7630 -3.1772 3821TIP3 OH268036 3.929 5.383 12.732 -0.0522 -0.3763 0.3135 3821TIP3 H168037 3.923 5.299 12.685 1.8081 -0.1135 -0.4679 3821TIP3 H268038 3.848 5.428 12.709 -1.0033 -1.8705 0.6035 3822TIP3 OH268039 4.621 0.656 10.890 0.0609 0.1724 0.0229 3822TIP3 H168040 4.657 0.644 10.979 2.7741 0.2914 -0.9493 3822TIP3 H268041 4.667 0.592 10.837 -1.1883 0.4190 -1.4067 3823TIP3 OH268042 0.412 5.341 10.329 -0.0553 0.2279 -0.4127 3823TIP3 H168043 0.327 5.376 10.355 -0.0252 -0.2979 0.4391 3823TIP3 H268044 0.435 5.280 10.399 1.5587 1.2310 -0.0163 3824TIP3 OH268045 11.175 5.424 4.669 -0.0125 0.0082 -0.2502 3824TIP3 H168046 11.133 5.350 4.627 -2.3158 0.2447 1.3832 3824TIP3 H268047 11.146 5.500 4.618 0.2765 -0.0201 -0.4538 3825TIP3 OH268048 6.078 0.696 9.907 -0.0111 0.5559 -0.4166 3825TIP3 H168049 6.103 0.610 9.939 1.3687 0.4377 -1.7069 3825TIP3 H268050 6.001 0.680 9.852 -0.1229 0.2489 -0.1750 3826TIP3 OH268051 6.850 7.537 9.860 -0.0587 0.2813 -0.1684 3826TIP3 H168052 6.807 7.593 9.924 -0.4599 0.3571 -0.4954 3826TIP3 H268053 6.802 7.554 9.778 -0.1862 -0.5313 -0.2714 3827TIP3 OH268054 0.451 5.928 12.868 -0.3715 0.4925 0.3796 3827TIP3 H168055 0.390 5.904 12.798 -1.0861 -0.2863 1.2360 3827TIP3 H268056 0.430 5.868 12.939 0.2139 1.3844 1.3330 3828TIP3 OH268057 5.197 6.757 10.479 -0.1342 0.6381 0.1290 3828TIP3 H168058 5.131 6.704 10.435 -0.0899 2.0201 -1.7433 3828TIP3 H268059 5.267 6.695 10.502 -1.5411 -0.6423 1.1332 3829TIP3 OH268060 8.550 0.521 11.378 0.1859 -0.0815 0.9708 3829TIP3 H168061 8.517 0.600 11.336 -0.0576 -0.0492 1.2202 3829TIP3 H268062 8.481 0.456 11.365 0.0242 -0.0190 1.4797 3830TIP3 OH268063 0.971 2.677 11.350 0.1692 -0.3008 -0.3546 3830TIP3 H168064 1.055 2.710 11.319 1.0118 -0.1301 1.9259 3830TIP3 H268065 0.906 2.725 11.299 1.4212 1.5537 -0.2888 3831TIP3 OH268066 5.489 10.185 13.103 0.5405 0.1980 0.3055 3831TIP3 H168067 5.580 10.177 13.130 0.9419 1.1352 -0.6808 3831TIP3 H268068 5.491 10.173 13.008 -0.2319 1.1019 0.1622 3832TIP3 OH268069 2.882 5.383 8.805 -0.6338 0.2973 -0.4741 3832TIP3 H168070 2.889 5.375 8.710 -0.5342 2.7126 -0.7235 3832TIP3 H268071 2.972 5.370 8.836 -0.3863 1.0315 -0.8646 3833TIP3 OH268072 3.893 9.087 8.544 0.1006 0.8975 -0.0877 3833TIP3 H168073 3.811 9.041 8.561 -0.4884 2.3369 1.1962 3833TIP3 H268074 3.872 9.145 8.471 0.5952 -0.1896 -1.1264 3834TIP3 OH268075 1.127 6.894 11.283 -0.6729 -0.3477 -0.3908 3834TIP3 H168076 1.037 6.864 11.300 -0.3738 -0.8161 0.4313 3834TIP3 H268077 1.181 6.816 11.294 0.2899 0.6390 3.3269 3835TIP3 OH268078 4.129 9.921 13.443 0.1392 0.0003 0.5781 3835TIP3 H168079 4.047 9.962 13.467 -0.1261 0.7049 -1.3182 3835TIP3 H268080 4.197 9.979 13.477 -0.2295 1.9643 -1.7425 3836TIP3 OH268081 9.917 3.595 8.667 -0.1408 0.4368 0.1085 3836TIP3 H168082 9.879 3.647 8.597 0.1480 2.1363 1.1696 3836TIP3 H268083 9.921 3.654 8.742 0.8583 -0.9061 1.1675 3837TIP3 OH268084 9.622 7.963 11.008 -0.3109 0.0150 -0.5727 3837TIP3 H168085 9.677 7.935 10.934 -0.1311 1.4542 -1.0255 3837TIP3 H268086 9.670 7.936 11.086 -0.0325 -0.6765 -0.9767 3838TIP3 OH268087 5.968 4.628 3.165 -0.3710 -0.1433 0.0281 3838TIP3 H168088 6.052 4.671 3.148 -0.2697 -0.5302 -0.4778 3838TIP3 H268089 5.907 4.700 3.181 -0.3084 0.2218 -1.2671 3839TIP3 OH268090 3.212 8.572 2.446 -0.5002 0.1945 -0.2212 3839TIP3 H168091 3.270 8.647 2.432 -0.4491 0.2212 0.1420 3839TIP3 H268092 3.130 8.598 2.403 -0.3483 0.2850 -0.4586 3840TIP3 OH268093 3.267 1.720 0.132 -0.1478 0.0241 0.7230 3840TIP3 H168094 3.191 1.715 0.190 -0.1028 1.2475 0.9096 3840TIP3 H268095 3.278 1.813 0.114 0.0579 -0.2930 -0.9760 3841TIP3 OH268096 1.221 2.544 8.519 0.0743 -0.0836 0.1476 3841TIP3 H168097 1.294 2.602 8.494 -0.1494 0.7322 1.3241 3841TIP3 H268098 1.261 2.458 8.525 0.3681 -0.1376 -1.8861 3842TIP3 OH268099 7.325 1.196 12.831 -0.1790 -0.9357 -0.5613 3842TIP3 H168100 7.249 1.195 12.774 -0.2847 -0.2983 -0.4414 3842TIP3 H268101 7.292 1.228 12.915 0.2482 -0.4688 -0.5609 3843TIP3 OH268102 4.763 4.405 9.662 -0.2275 -0.2718 -0.0034 3843TIP3 H168103 4.765 4.342 9.735 3.2666 0.4375 0.6977 3843TIP3 H268104 4.711 4.478 9.695 -1.4481 -1.3242 0.4896 3844TIP3 OH268105 1.603 6.211 10.267 -0.0453 -0.4556 -0.2424 3844TIP3 H168106 1.632 6.273 10.333 -0.8352 1.2271 -1.3696 3844TIP3 H268107 1.522 6.174 10.303 0.4966 -0.9404 0.4960 3845TIP3 OH268108 9.271 2.586 11.392 -0.0656 0.3904 -0.3322 3845TIP3 H168109 9.348 2.568 11.338 -0.0179 0.8390 -0.4197 3845TIP3 H268110 9.205 2.523 11.361 0.8693 -1.3797 1.1031 3846TIP3 OH268111 9.286 3.726 8.813 0.7267 -0.4331 -0.0807 3846TIP3 H168112 9.262 3.749 8.724 -0.2550 1.7328 0.6862 3846TIP3 H268113 9.216 3.669 8.844 -0.5779 1.2829 0.2663 3847TIP3 OH268114 7.569 8.830 11.714 -0.4918 0.1779 0.1464 3847TIP3 H168115 7.525 8.867 11.638 -0.4728 -1.5111 -0.7235 3847TIP3 H268116 7.515 8.857 11.789 -0.9206 1.2198 -0.5215 3848TIP3 OH268117 2.675 10.481 9.744 -0.3918 0.0245 0.2319 3848TIP3 H168118 2.759 10.463 9.701 -0.3193 -0.6471 0.6518 3848TIP3 H268119 2.649 10.566 9.709 1.1212 0.8941 1.0983 3849TIP3 OH268120 0.384 8.240 2.793 -0.1060 0.1089 -0.0890 3849TIP3 H168121 0.329 8.161 2.786 0.0601 0.0869 -1.7046 3849TIP3 H268122 0.461 8.219 2.740 -0.1953 1.4492 -0.7903 3850TIP3 OH268123 0.149 7.940 0.915 -0.1167 0.2688 -0.3594 3850TIP3 H168124 0.104 7.860 0.943 -2.3809 1.1582 -1.2815 3850TIP3 H268125 0.082 8.008 0.919 1.5428 1.9799 -0.4169 3851TIP3 OH268126 5.184 9.167 12.818 -0.1950 0.0684 0.1040 3851TIP3 H168127 5.170 9.076 12.844 -0.4638 -0.4514 -1.7101 3851TIP3 H268128 5.097 9.199 12.795 -0.0795 0.7534 0.5876 3852TIP3 OH268129 8.089 4.222 11.254 -0.6494 -0.2865 -0.2350 3852TIP3 H168130 8.102 4.317 11.246 1.0865 -0.3578 1.2642 3852TIP3 H268131 8.053 4.196 11.169 0.6179 1.4224 -1.3715 3853TIP3 OH268132 2.739 11.138 2.640 0.4099 0.5072 0.3662 3853TIP3 H168133 2.738 11.044 2.622 0.5908 0.8004 -1.3242 3853TIP3 H268134 2.804 11.174 2.579 0.9824 1.6388 1.5786 3854TIP3 OH268135 6.452 6.742 1.483 -0.2745 -0.5328 0.1556 3854TIP3 H168136 6.510 6.817 1.468 -2.1075 1.3645 2.0233 3854TIP3 H268137 6.386 6.749 1.414 -0.6290 -0.2086 0.5219 3855TIP3 OH268138 3.805 3.187 2.568 -0.3587 0.7329 -0.0223 3855TIP3 H168139 3.749 3.117 2.600 0.1160 -0.1127 -0.9795 3855TIP3 H268140 3.863 3.207 2.641 -3.4221 3.4291 1.9811 3856TIP3 OH268141 0.589 4.239 10.405 0.3321 -0.1727 -0.1388 3856TIP3 H168142 0.663 4.202 10.357 0.9957 -0.6931 1.2275 3856TIP3 H268143 0.621 4.248 10.495 -1.2299 -0.2952 0.4625 3857TIP3 OH268144 5.863 3.897 10.683 -0.4249 0.1220 0.0222 3857TIP3 H168145 5.884 3.914 10.591 -0.5106 -0.7272 -0.1712 3857TIP3 H268146 5.825 3.809 10.682 -2.4655 0.9266 0.5766 3858TIP3 OH268147 4.632 3.320 5.069 0.6459 -0.0713 0.4329 3858TIP3 H168148 4.583 3.295 5.148 0.1304 0.4046 0.2714 3858TIP3 H268149 4.713 3.269 5.074 -0.0401 -1.1821 0.5101 3859TIP3 OH268150 6.646 1.612 0.721 0.1633 -0.8109 -0.4898 3859TIP3 H168151 6.715 1.597 0.656 1.0168 -0.2947 0.2620 3859TIP3 H268152 6.651 1.706 0.739 -0.1861 -0.9141 0.1783 3860TIP3 OH268153 6.823 2.803 11.428 0.4342 -0.0595 -0.2840 3860TIP3 H168154 6.800 2.761 11.346 1.0331 1.9914 -1.5938 3860TIP3 H268155 6.903 2.852 11.408 -0.3651 1.9165 0.9892 3861TIP3 OH268156 2.471 10.620 10.180 0.3700 -0.5870 -0.3754 3861TIP3 H168157 2.536 10.633 10.111 -0.2419 -0.8013 -1.0070 3861TIP3 H268158 2.518 10.574 10.250 1.1626 0.2339 -0.3667 3862TIP3 OH268159 6.414 4.299 11.078 0.1046 -0.1779 0.4141 3862TIP3 H168160 6.437 4.384 11.041 1.2933 -0.8541 -0.4939 3862TIP3 H268161 6.325 4.282 11.047 -0.1932 0.7789 0.7148 3863TIP3 OH268162 8.041 0.841 9.449 -0.5995 0.3970 0.0236 3863TIP3 H168163 7.955 0.831 9.408 -0.2757 0.0493 -0.5849 3863TIP3 H268164 8.101 0.796 9.390 0.0074 0.6603 0.4298 3864TIP3 OH268165 8.290 4.730 10.293 -0.1289 -0.3551 0.1307 3864TIP3 H168166 8.259 4.771 10.212 -2.3718 -2.6838 -0.3256 3864TIP3 H268167 8.268 4.793 10.361 0.3120 0.9501 -0.8950 3865TIP3 OH268168 5.516 3.336 0.927 0.4758 -0.0320 0.2474 3865TIP3 H168169 5.452 3.385 0.875 -0.3705 0.7394 1.9571 3865TIP3 H268170 5.564 3.284 0.862 -1.4638 -0.1856 -1.1637 3866TIP3 OH268171 3.734 5.642 11.666 0.5456 0.1855 0.6408 3866TIP3 H168172 3.686 5.565 11.635 -0.5488 0.6985 1.0140 3866TIP3 H268173 3.812 5.606 11.708 1.4881 -0.5886 -1.6242 3867TIP3 OH268174 10.532 0.719 12.511 0.1438 -0.3173 -0.5058 3867TIP3 H168175 10.565 0.783 12.575 -1.0843 0.9771 -1.1113 3867TIP3 H268176 10.515 0.771 12.432 -2.8760 -0.9616 -0.3832 3868TIP3 OH268177 6.796 5.226 9.647 -0.8395 -0.3366 -0.7071 3868TIP3 H168178 6.792 5.259 9.557 -0.7622 0.9489 -0.2486 3868TIP3 H268179 6.885 5.244 9.675 -1.8639 2.8604 0.9195 3869TIP3 OH268180 10.634 11.351 8.959 0.3821 -0.2260 -0.2176 3869TIP3 H168181 10.558 11.359 8.900 0.9386 4.0026 -0.6402 3869TIP3 H268182 10.709 11.345 8.900 0.7543 1.5362 0.0377 3870TIP3 OH268183 8.052 6.120 13.265 -0.1145 -0.0120 -0.1334 3870TIP3 H168184 7.974 6.065 13.258 -0.1522 -0.3680 2.1852 3870TIP3 H268185 8.045 6.160 13.352 1.7293 0.8434 -0.3239 3871TIP3 OH268186 9.004 2.946 2.791 0.7253 -0.7834 -0.3227 3871TIP3 H168187 8.955 3.021 2.758 0.8453 -0.5616 0.0040 3871TIP3 H268188 9.041 2.976 2.874 0.8847 -1.1588 -0.2574 3872TIP3 OH268189 7.486 2.887 9.917 0.7141 0.3801 -0.0924 3872TIP3 H168190 7.503 2.838 9.836 1.3552 -0.8874 0.7898 3872TIP3 H268191 7.565 2.875 9.969 -0.5624 -0.7831 1.6938 3873TIP3 OH268192 11.510 1.120 9.695 -0.4977 -0.0603 -0.1038 3873TIP3 H168193 11.454 1.167 9.633 -2.9588 -2.0828 0.3980 3873TIP3 H268194 11.547 1.048 9.645 -0.7824 -0.4691 0.2666 3874TIP3 OH268195 4.838 5.844 11.355 0.5109 -0.1489 0.0976 3874TIP3 H168196 4.772 5.894 11.403 1.7763 -0.2711 2.0634 3874TIP3 H268197 4.870 5.905 11.288 0.5794 0.9913 1.1323 3875TIP3 OH268198 4.999 3.868 0.137 -1.0779 -0.1021 -0.2941 3875TIP3 H168199 5.062 3.929 0.175 -0.6686 0.4196 -1.7429 3875TIP3 H268200 4.942 3.924 0.084 -1.8169 -0.7731 -0.2254 3876TIP3 OH268201 11.479 8.060 12.565 -0.2701 -0.5520 -0.0057 3876TIP3 H168202 11.570 8.053 12.592 -0.2929 -1.0410 -0.0450 3876TIP3 H268203 11.468 8.152 12.539 0.7933 -0.9721 -2.1574 3877TIP3 OH268204 1.599 6.730 3.652 0.2003 0.3225 0.4396 3877TIP3 H168205 1.611 6.810 3.601 1.8408 0.1560 0.5120 3877TIP3 H268206 1.522 6.747 3.706 -1.0689 0.8082 -1.4601 3878TIP3 OH268207 6.665 11.282 10.521 -1.2046 -0.2082 0.1234 3878TIP3 H168208 6.705 11.331 10.449 -0.9933 0.1382 0.4658 3878TIP3 H268209 6.706 11.195 10.517 1.0979 0.6879 1.6162 3879TIP3 OH268210 5.877 7.073 0.852 -0.3735 0.2887 -0.4759 3879TIP3 H168211 5.964 7.088 0.890 -0.5130 0.0131 -0.0376 3879TIP3 H268212 5.821 7.138 0.895 -0.1310 1.3700 -1.7361 3880TIP3 OH268213 7.075 11.521 10.234 0.1620 -0.1679 -0.4460 3880TIP3 H168214 7.099 11.582 10.305 -3.1481 -0.4850 1.1679 3880TIP3 H268215 7.097 11.568 10.154 -0.7277 2.5322 0.7543 3881TIP3 OH268216 6.091 3.892 11.324 -0.6713 0.1403 -0.3377 3881TIP3 H168217 6.092 3.798 11.338 2.6379 0.4787 3.2994 3881TIP3 H268218 6.122 3.903 11.234 0.2118 -2.2357 -0.3864 3882TIP3 OH268219 6.281 8.323 12.623 0.2017 -0.1118 0.2390 3882TIP3 H168220 6.245 8.401 12.579 -0.0182 -0.4551 -0.1960 3882TIP3 H268221 6.229 8.313 12.702 1.0676 0.9418 0.9836 3883TIP3 OH268222 2.755 9.608 12.541 0.0503 -0.2636 -0.2782 3883TIP3 H168223 2.845 9.632 12.523 -0.0405 0.3773 0.0942 3883TIP3 H268224 2.712 9.690 12.565 0.1198 -0.9709 2.6565 3884TIP3 OH268225 11.405 10.150 10.078 0.5399 -0.8190 0.4036 3884TIP3 H168226 11.389 10.074 10.022 2.2924 -1.4041 0.6492 3884TIP3 H268227 11.500 10.157 10.083 0.4244 -0.0417 2.3374 3885TIP3 OH268228 10.994 6.151 11.221 0.4382 -0.3005 0.1229 3885TIP3 H168229 10.943 6.223 11.183 0.5780 -0.0277 0.4487 3885TIP3 H268230 11.083 6.166 11.190 0.7619 0.5148 1.3755 3886TIP3 OH268231 4.402 3.501 4.570 0.6648 0.0414 0.5774 3886TIP3 H168232 4.391 3.496 4.665 -0.2702 1.2224 0.5605 3886TIP3 H268233 4.314 3.520 4.537 0.1649 -3.8830 -0.8926 3887TIP3 OH268234 4.064 4.350 11.549 -0.0779 -0.4513 -0.0572 3887TIP3 H168235 4.035 4.289 11.616 -1.0631 -0.6848 -0.6635 3887TIP3 H268236 4.094 4.427 11.597 0.3997 -1.0881 0.6780 3888TIP3 OH268237 8.563 7.383 8.502 0.5834 0.4045 -0.5713 3888TIP3 H168238 8.601 7.461 8.461 1.9323 -1.0243 -2.1402 3888TIP3 H268239 8.547 7.322 8.430 0.0815 -1.0154 0.6814 3889TIP3 OH268240 7.337 2.845 10.985 0.0944 0.1000 0.2853 3889TIP3 H168241 7.328 2.760 11.028 -1.3524 1.5665 3.2766 3889TIP3 H268242 7.253 2.888 11.002 1.3462 2.6989 0.3839 3890TIP3 OH268243 6.746 5.691 8.670 -0.2368 0.2797 -0.3119 3890TIP3 H168244 6.744 5.617 8.610 2.8885 1.1317 -1.6902 3890TIP3 H268245 6.834 5.729 8.658 -0.6673 2.4611 2.4484 3891TIP3 OH268246 3.265 1.310 8.589 0.0016 -0.3670 -0.4421 3891TIP3 H168247 3.223 1.325 8.503 0.0190 1.4055 -0.1883 3891TIP3 H268248 3.198 1.266 8.640 0.3629 -2.4515 -1.6695 3892TIP3 OH268249 6.827 2.759 8.605 -0.1435 0.0075 -0.0118 3892TIP3 H168250 6.811 2.852 8.589 1.1242 0.2776 0.2151 3892TIP3 H268251 6.886 2.732 8.535 -1.6162 -1.0121 -0.9307 3893TIP3 OH268252 5.735 4.128 9.781 -0.0706 0.4763 0.0063 3893TIP3 H168253 5.648 4.118 9.741 0.3332 -0.7500 -0.6328 3893TIP3 H268254 5.783 4.050 9.753 0.8204 0.4646 1.4443 3894TIP3 OH268255 3.328 2.297 9.463 0.4169 0.3553 -0.7816 3894TIP3 H168256 3.267 2.233 9.427 2.3271 -1.6420 -0.7095 3894TIP3 H268257 3.273 2.366 9.499 -1.7240 -0.7772 -1.7249 3895TIP3 OH268258 1.896 0.618 12.977 0.2821 0.7019 0.1486 3895TIP3 H168259 1.936 0.577 12.900 0.0687 -0.6188 0.7060 3895TIP3 H268260 1.840 0.550 13.014 -0.4972 1.6835 0.8403 3896TIP3 OH268261 9.706 1.148 13.052 0.2960 -0.0111 -0.0611 3896TIP3 H168262 9.747 1.193 12.979 -2.4121 -0.4737 -2.0223 3896TIP3 H268263 9.623 1.194 13.065 0.8512 0.3184 3.0725 3897TIP3 OH268264 4.021 6.433 12.951 -0.0282 -0.4915 -0.0057 3897TIP3 H168265 4.009 6.521 12.988 1.0329 -0.5205 0.4304 3897TIP3 H268266 3.997 6.443 12.859 -2.3823 -0.3434 0.5582 3898TIP3 OH268267 3.894 3.292 10.013 0.0965 0.5245 -0.5411 3898TIP3 H168268 3.890 3.236 10.091 -0.8735 0.9380 -0.2802 3898TIP3 H268269 3.865 3.234 9.942 0.9861 0.1455 -0.6032 3899TIP3 OH268270 7.698 3.648 12.305 -0.5545 -0.2600 -0.4876 3899TIP3 H168271 7.726 3.607 12.387 0.2637 -0.2594 -0.7500 3899TIP3 H268272 7.758 3.722 12.295 0.9584 -1.6448 -2.2802 3900TIP3 OH268273 2.551 1.387 0.912 -0.4265 -0.4716 -0.8649 3900TIP3 H168274 2.477 1.446 0.923 -0.5299 -0.7426 -0.0283 3900TIP3 H268275 2.621 1.442 0.878 -0.3809 0.2448 0.3409 3901TIP3 OH268276 2.911 5.874 12.847 -0.3313 0.1920 0.1481 3901TIP3 H168277 2.940 5.783 12.837 0.0619 0.2154 1.0158 3901TIP3 H268278 2.938 5.917 12.766 1.5824 0.0741 0.6920 3902TIP3 OH268279 0.477 3.036 13.000 0.3677 0.2913 -0.2199 3902TIP3 H168280 0.391 3.074 12.983 -0.6908 -0.9788 1.9210 3902TIP3 H268281 0.480 3.025 13.095 2.7930 0.0178 -0.2670 3903TIP3 OH268282 2.843 0.245 9.161 0.0721 -0.5269 -0.0225 3903TIP3 H168283 2.841 0.336 9.131 -0.7061 -1.1130 -1.9288 3903TIP3 H268284 2.851 0.193 9.081 -0.4556 -2.1799 0.9354 3904TIP3 OH268285 9.473 5.991 11.656 -0.3169 -0.2981 -0.5837 3904TIP3 H168286 9.426 5.908 11.648 -1.9063 0.5120 -0.0934 3904TIP3 H268287 9.411 6.050 11.698 0.6495 1.2548 -1.2366 3905TIP3 OH268288 2.368 9.963 12.222 0.3083 -0.0436 0.3027 3905TIP3 H168289 2.335 10.048 12.252 0.4795 0.8297 -1.8189 3905TIP3 H268290 2.315 9.899 12.270 -3.6520 1.2790 -1.8857 3906TIP3 OH268291 10.437 10.357 10.332 -0.2796 0.2137 1.0622 3906TIP3 H168292 10.422 10.264 10.347 2.1786 -0.6762 -1.2689 3906TIP3 H268293 10.384 10.378 10.255 1.1732 0.0235 -0.0219 3907TIP3 OH268294 6.821 1.516 1.274 -0.0508 0.1643 -0.5112 3907TIP3 H168295 6.807 1.551 1.186 -1.8082 -0.4551 -0.5146 3907TIP3 H268296 6.810 1.591 1.331 -2.3955 -0.0352 -0.6163 3908TIP3 OH268297 7.970 5.507 9.876 -0.3928 -0.0722 0.2975 3908TIP3 H168298 7.940 5.587 9.918 -1.6009 -0.3979 0.1051 3908TIP3 H268299 7.979 5.444 9.948 -0.3283 -0.0138 0.3401 3909TIP3 OH268300 11.057 5.628 2.450 -0.6113 0.2358 0.2060 3909TIP3 H168301 11.054 5.533 2.463 -1.5940 0.3478 0.8956 3909TIP3 H268302 10.976 5.660 2.489 0.0558 1.4405 0.6506 3910TIP3 OH268303 0.908 3.252 9.286 0.4093 -0.0199 0.2371 3910TIP3 H168304 0.961 3.232 9.210 0.7573 1.1476 0.1539 3910TIP3 H268305 0.951 3.206 9.359 0.4265 -0.6307 -0.1541 3911TIP3 OH268306 9.024 9.663 2.291 0.2776 -0.1996 -0.6263 3911TIP3 H168307 8.944 9.716 2.294 0.8589 0.7157 -0.9507 3911TIP3 H268308 9.055 9.672 2.201 0.4770 -0.9679 -0.6438 3912TIP3 OH268309 2.538 9.996 3.732 -0.4295 -0.7936 0.0952 3912TIP3 H168310 2.533 10.075 3.785 0.7716 -1.3656 1.1067 3912TIP3 H268311 2.556 9.925 3.794 0.4710 -1.5685 -0.9901 3913TIP3 OH268312 10.930 8.315 11.239 0.2253 -0.0437 -0.2171 3913TIP3 H168313 10.964 8.387 11.292 -1.3419 1.9155 -1.7092 3913TIP3 H268314 10.892 8.254 11.303 1.5693 0.4193 1.0853 3914TIP3 OH268315 4.779 2.455 2.190 0.3539 -0.5880 0.1135 3914TIP3 H168316 4.689 2.422 2.185 0.0302 0.3218 -0.2555 3914TIP3 H268317 4.769 2.549 2.207 1.2083 -0.2779 -1.0039 3915TIP3 OH268318 7.027 3.248 10.282 0.3760 0.2397 0.4904 3915TIP3 H168319 7.093 3.315 10.262 -0.1826 1.0143 1.1556 3915TIP3 H268320 7.009 3.207 10.198 0.4469 1.2033 -0.0131 3916TIP3 OH268321 7.380 11.482 1.966 0.3383 -0.2407 -0.1312 3916TIP3 H168322 7.348 11.482 2.056 0.4939 -0.3080 -0.0738 3916TIP3 H268323 7.373 11.391 1.938 1.0892 -0.3819 0.1087 3917TIP3 OH268324 10.209 0.893 11.641 -0.2972 0.0451 0.5656 3917TIP3 H168325 10.224 0.854 11.727 -0.0208 -0.3716 0.3290 3917TIP3 H268326 10.113 0.899 11.635 -0.3215 0.0329 0.8803 3918TIP3 OH268327 2.695 5.259 13.427 0.1836 0.0065 -0.2543 3918TIP3 H168328 2.711 5.184 13.370 -1.7046 -0.5553 -0.1345 3918TIP3 H268329 2.732 5.333 13.380 0.2108 -0.7035 -1.4001 3919TIP3 OH268330 6.809 10.378 9.550 0.4148 -0.1457 0.1581 3919TIP3 H168331 6.852 10.363 9.466 -0.6745 1.3094 -0.7185 3919TIP3 H268332 6.875 10.357 9.616 2.7893 2.7234 -1.0888 3920TIP3 OH268333 7.158 0.660 10.692 0.2042 0.6697 -0.0191 3920TIP3 H168334 7.153 0.744 10.737 -0.3582 1.0632 -0.7740 3920TIP3 H268335 7.177 0.684 10.601 -2.9966 0.2538 -0.9334 3921TIP3 OH268336 6.970 7.561 1.268 -0.0256 -0.4225 -0.1556 3921TIP3 H168337 6.921 7.595 1.193 0.6695 -0.3646 -0.5912 3921TIP3 H268338 6.980 7.636 1.327 2.5129 0.5389 -1.6353 3922TIP3 OH268339 0.151 8.762 12.525 -0.3471 -0.1902 -0.0225 3922TIP3 H168340 0.118 8.838 12.476 0.0525 -0.1288 -0.1961 3922TIP3 H268341 0.075 8.705 12.533 -0.8973 0.6510 0.9338 3923TIP3 OH268342 4.443 4.814 11.651 -0.4409 -0.6286 -0.1346 3923TIP3 H168343 4.423 4.761 11.573 1.8944 0.4697 -1.5979 3923TIP3 H268344 4.475 4.751 11.715 1.5309 -1.1928 -1.5613 3924TIP3 OH268345 9.470 8.282 13.580 -0.1812 -0.0179 -0.0131 3924TIP3 H168346 9.544 8.243 13.534 1.2106 0.7166 1.4804 3924TIP3 H268347 9.446 8.358 13.527 2.1803 1.5206 0.9651 3925TIP3 OH268348 9.892 8.681 2.434 0.2276 -0.1554 0.3447 3925TIP3 H168349 9.960 8.746 2.452 -0.8292 1.1776 -0.2474 3925TIP3 H268350 9.811 8.732 2.434 -0.5930 -1.4170 -0.5523 3926TIP3 OH268351 10.646 2.779 9.849 -0.7126 0.3353 0.5282 3926TIP3 H168352 10.670 2.839 9.778 -1.7484 -0.0607 -0.1707 3926TIP3 H268353 10.622 2.698 9.804 -0.4944 -0.2198 1.3949 3927TIP3 OH268354 6.242 11.090 8.625 -0.6393 -0.9647 -0.3050 3927TIP3 H168355 6.327 11.121 8.595 -1.4699 0.8938 -0.8457 3927TIP3 H268356 6.196 11.168 8.655 -3.1496 -1.4761 -2.4836 3928TIP3 OH268357 7.784 8.133 9.871 0.4017 -0.3183 -0.1817 3928TIP3 H168358 7.764 8.040 9.888 0.1193 -0.0049 1.3326 3928TIP3 H268359 7.698 8.175 9.863 0.5241 -0.0752 -0.2226 3929TIP3 OH268360 3.402 11.347 10.696 0.0249 -0.2405 0.7997 3929TIP3 H168361 3.468 11.386 10.640 -0.4184 -0.0894 0.3777 3929TIP3 H268362 3.401 11.254 10.671 -0.2218 -0.1599 0.5082 3930TIP3 OH268363 11.574 9.881 1.014 0.0780 0.0558 -0.2409 3930TIP3 H168364 11.612 9.823 0.949 0.5754 0.4149 -0.2760 3930TIP3 H268365 11.563 9.826 1.092 -1.5824 -0.6813 -0.9490 3931TIP3 OH268366 10.377 10.392 11.404 0.4338 0.3486 0.0987 3931TIP3 H168367 10.320 10.366 11.332 1.0653 -1.3797 0.1796 3931TIP3 H268368 10.427 10.467 11.370 -0.0883 0.2866 -0.8391 3932TIP3 OH268369 9.163 6.872 12.916 0.3075 0.2451 -0.1291 3932TIP3 H168370 9.176 6.780 12.892 0.6463 0.4656 -0.8049 3932TIP3 H268371 9.246 6.915 12.894 0.5396 0.5213 1.1807 3933TIP3 OH268372 11.325 9.008 12.250 0.1857 -0.5201 -0.7570 3933TIP3 H168373 11.240 9.052 12.251 0.3312 -0.2104 1.0148 3933TIP3 H268374 11.304 8.914 12.249 -0.1422 -0.4501 -1.3064 3934TIP3 OH268375 5.015 7.934 10.881 -0.1501 0.8331 -0.3067 3934TIP3 H168376 5.041 7.953 10.791 1.8389 -1.5227 -0.3557 3934TIP3 H268377 5.075 7.985 10.935 -1.5628 2.5084 -0.2628 3935TIP3 OH268378 7.940 11.283 0.452 -0.6749 -0.2564 -0.0043 3935TIP3 H168379 7.856 11.253 0.416 -0.6147 -0.3422 -0.0766 3935TIP3 H268380 7.955 11.368 0.410 -0.6452 -0.3174 -0.1203 3936TIP3 OH268381 5.279 5.432 1.679 -0.8057 -0.0924 -0.3332 3936TIP3 H168382 5.374 5.430 1.669 -0.7866 -1.4996 -0.0263 3936TIP3 H268383 5.250 5.346 1.649 -1.7903 -0.4332 1.4758 3937TIP3 OH268384 11.168 0.349 12.361 -0.0095 -0.1214 1.1335 3937TIP3 H168385 11.150 0.264 12.401 0.3819 -0.7647 -0.0103 3937TIP3 H268386 11.168 0.411 12.434 -0.5982 -1.0564 1.9387 3938TIP3 OH268387 7.450 4.424 13.433 -0.2545 -0.1548 0.5214 3938TIP3 H168388 7.507 4.432 13.357 -0.1146 2.3017 0.8063 3938TIP3 H268389 7.362 4.435 13.397 -0.2831 -0.3025 0.5463 3939TIP3 OH268390 11.574 3.836 2.080 0.0376 -0.0118 -0.2532 3939TIP3 H168391 11.626 3.905 2.038 -0.1964 0.7395 0.6273 3939TIP3 H268392 11.635 3.794 2.141 -0.1203 0.2455 0.0934 3940TIP3 OH268393 8.287 1.236 3.890 0.0422 0.1394 1.0045 3940TIP3 H168394 8.319 1.319 3.854 2.7666 -1.3457 -0.3647 3940TIP3 H268395 8.201 1.224 3.851 -1.0719 2.9543 2.4000 3941TIP3 OH268396 6.962 4.110 8.210 -0.5576 -0.1703 -0.1829 3941TIP3 H168397 6.926 4.036 8.161 -2.8790 0.2355 0.7749 3941TIP3 H268398 6.969 4.078 8.300 2.1643 -0.3998 -0.3895 3942TIP3 OH268399 3.700 1.411 11.424 0.4981 -0.3455 -0.1373 3942TIP3 H168400 3.761 1.484 11.425 2.2957 -1.7762 0.3490 3942TIP3 H268401 3.685 1.393 11.331 0.5442 0.2147 -0.2562 3943TIP3 OH268402 8.141 5.832 2.296 0.3507 -0.3186 -0.2570 3943TIP3 H168403 8.232 5.847 2.270 0.6907 -1.7073 0.0625 3943TIP3 H268404 8.139 5.741 2.323 -1.1941 -0.3519 -0.4333 3944TIP3 OH268405 2.664 1.180 11.097 -0.0833 0.1107 -0.6234 3944TIP3 H168406 2.758 1.174 11.082 0.7335 3.4300 1.9236 3944TIP3 H268407 2.636 1.252 11.040 -0.3980 1.1285 0.7554 3945TIP3 OH268408 7.581 0.981 12.881 0.4410 -0.4345 0.2740 3945TIP3 H168409 7.637 1.014 12.811 0.2088 0.8897 0.6887 3945TIP3 H268410 7.602 0.888 12.886 -0.8619 -0.9976 -2.7730 3946TIP3 OH268411 6.672 2.868 12.609 -0.2671 -0.5990 -0.3232 3946TIP3 H168412 6.767 2.869 12.598 -0.1189 1.2824 0.7609 3946TIP3 H268413 6.653 2.780 12.642 1.1313 -0.9310 -0.3382 3947TIP3 OH268414 8.883 1.712 9.928 -0.2714 -0.3860 0.1514 3947TIP3 H168415 8.872 1.705 10.023 -2.5748 -0.6027 -0.0900 3947TIP3 H268416 8.807 1.667 9.891 -0.3283 1.1501 -1.7882 3948TIP3 OH268417 10.831 6.922 11.496 -0.0495 -0.1825 0.3430 3948TIP3 H168418 10.914 6.878 11.514 0.2809 0.9884 1.8255 3948TIP3 H268419 10.839 6.953 11.406 0.1003 -2.2060 -0.3953 3949TIP3 OH268420 6.101 2.145 13.537 -0.1192 0.4311 0.0739 3949TIP3 H168421 6.011 2.122 13.513 -0.0614 1.2133 -1.0080 3949TIP3 H268422 6.101 2.147 13.632 -1.6817 1.9324 0.1001 3950TIP3 OH268423 7.405 6.152 11.693 -0.0353 -0.7915 -0.2021 3950TIP3 H168424 7.331 6.211 11.681 0.6892 0.0971 -0.4342 3950TIP3 H268425 7.461 6.196 11.756 0.6339 -1.1144 -0.5557 3951TIP3 OH268426 1.782 7.224 8.500 -0.5748 -0.4204 -0.3871 3951TIP3 H168427 1.850 7.157 8.501 -0.0480 0.1063 0.3230 3951TIP3 H268428 1.721 7.198 8.569 -0.3618 -0.1687 -0.0999 3952TIP3 OH268429 7.797 4.189 9.475 -0.1819 0.0931 -0.0203 3952TIP3 H168430 7.722 4.219 9.424 1.2276 -0.2365 -2.4603 3952TIP3 H268431 7.869 4.245 9.448 0.9950 -1.1713 0.3435 3953TIP3 OH268432 7.612 4.170 12.350 -0.3040 -0.3940 0.2383 3953TIP3 H168433 7.614 4.257 12.388 -1.3394 -0.3056 0.1171 3953TIP3 H268434 7.704 4.148 12.335 -0.0712 1.0716 -0.6287 3954TIP3 OH268435 4.369 11.032 11.573 -0.5096 0.5732 -0.1089 3954TIP3 H168436 4.300 11.082 11.529 -0.6062 0.1035 -0.4926 3954TIP3 H268437 4.325 10.986 11.644 -0.0631 2.8079 1.7551 3955TIP3 OH268438 2.372 0.137 10.914 0.3861 0.3381 0.2671 3955TIP3 H168439 2.332 0.163 10.997 1.3727 0.0574 0.8436 3955TIP3 H268440 2.455 0.185 10.911 0.6876 -0.2006 -0.2152 3956TIP3 OH268441 10.877 4.026 3.598 0.6056 -0.1810 0.5151 3956TIP3 H168442 10.784 4.004 3.599 0.6776 -0.5119 1.5112 3956TIP3 H268443 10.922 3.944 3.615 1.0877 -0.0246 0.0267 3957TIP3 OH268444 9.116 8.846 11.180 -0.3940 0.7631 0.0768 3957TIP3 H168445 9.041 8.829 11.238 0.3868 -1.8310 0.4170 3957TIP3 H268446 9.183 8.882 11.237 1.2691 -4.0547 1.5673 3958TIP3 OH268447 11.503 11.466 10.513 -1.0648 -0.0275 -0.2218 3958TIP3 H168448 11.513 11.534 10.446 1.0480 -0.5964 -0.5665 3958TIP3 H268449 11.523 11.510 10.595 -1.5099 0.1660 -0.2118 3959TIP3 OH268450 10.909 3.985 10.709 -0.2550 -0.0761 -0.1923 3959TIP3 H168451 10.886 3.933 10.632 -2.7323 0.7211 -0.0862 3959TIP3 H268452 10.832 3.977 10.766 0.9728 0.4533 1.5992 3960TIP3 OH268453 5.335 1.844 0.570 -0.5992 0.2303 0.6205 3960TIP3 H168454 5.380 1.819 0.652 -0.0855 0.4810 0.4176 3960TIP3 H268455 5.375 1.788 0.503 -0.3865 0.6590 0.3890 3961TIP3 OH268456 9.103 4.278 8.700 -0.0321 -0.1183 -0.3623 3961TIP3 H168457 9.159 4.310 8.629 0.0156 0.1222 -0.2193 3961TIP3 H268458 9.122 4.185 8.706 -1.6853 -0.6290 -2.1635 3962TIP3 OH268459 6.794 3.249 12.790 -0.4378 -0.1406 0.0883 3962TIP3 H168460 6.786 3.267 12.696 -0.3187 2.8370 0.5659 3962TIP3 H268461 6.720 3.191 12.809 0.2694 -1.8823 -2.0187 3963TIP3 OH268462 0.678 10.041 11.959 -0.3587 -0.4890 0.7678 3963TIP3 H168463 0.758 10.008 11.918 -0.0630 1.8497 -0.7047 3963TIP3 H268464 0.610 10.027 11.894 -0.3893 0.9469 0.4735 3964TIP3 OH268465 7.560 6.207 1.829 0.4814 0.2364 -0.3598 3964TIP3 H168466 7.540 6.279 1.888 0.5718 1.4665 -1.7638 3964TIP3 H268467 7.482 6.153 1.829 -0.3874 1.4398 -0.7845 3965TIP3 OH268468 10.857 11.116 10.607 0.1572 -0.0932 -0.4383 3965TIP3 H168469 10.765 11.094 10.593 -0.5622 2.4262 -0.2055 3965TIP3 H268470 10.892 11.130 10.519 0.1253 -0.3707 -0.4954 3966TIP3 OH268471 6.649 11.075 11.792 -0.2047 -0.4628 0.0049 3966TIP3 H168472 6.582 11.023 11.747 1.5837 -2.2083 -0.7968 3966TIP3 H268473 6.650 11.158 11.745 -1.6187 -0.4782 -0.1116 3967TIP3 OH268474 11.596 1.316 12.386 -0.1788 0.2048 -0.1782 3967TIP3 H168475 11.590 1.276 12.299 -0.1074 2.0468 -1.0813 3967TIP3 H268476 11.688 1.343 12.393 -0.7684 2.6064 -0.7826 3968TIP3 OH268477 5.496 2.301 11.163 0.0392 -0.0441 -0.1954 3968TIP3 H168478 5.411 2.328 11.128 0.1983 -1.8287 -2.1612 3968TIP3 H268479 5.527 2.234 11.101 3.0859 0.8580 0.1929 3969TIP3 OH268480 7.847 5.612 10.888 -0.0930 0.1045 0.4294 3969TIP3 H168481 7.846 5.528 10.934 -2.5551 0.2881 0.8392 3969TIP3 H268482 7.785 5.601 10.816 -1.2356 1.8530 1.0832 3970TIP3 OH268483 0.066 2.038 11.682 -0.5941 -0.2437 -0.2683 3970TIP3 H168484 -0.004 2.097 11.654 0.0311 0.7053 0.1101 3970TIP3 H268485 0.027 1.986 11.752 -1.6174 -1.3790 -1.6317 3971TIP3 OH268486 5.439 5.026 9.078 -0.0683 0.3464 0.0385 3971TIP3 H168487 5.417 4.947 9.128 0.6710 1.4976 2.3136 3971TIP3 H268488 5.528 5.047 9.105 -0.5584 2.4322 0.1464 3972TIP3 OH268489 6.488 9.677 9.088 0.3119 0.4556 -0.1795 3972TIP3 H168490 6.487 9.661 8.994 0.3649 -0.3687 -0.0477 3972TIP3 H268491 6.502 9.771 9.096 1.3086 0.4021 -0.9929 3973TIP3 OH268492 4.315 0.742 10.623 -0.0585 0.4093 -0.0606 3973TIP3 H168493 4.352 0.715 10.538 -0.6955 0.3863 -0.3385 3973TIP3 H268494 4.312 0.661 10.674 -0.0738 0.3399 -0.1703 3974TIP3 OH268495 7.156 2.311 0.969 -0.6643 -0.8245 -0.0341 3974TIP3 H168496 7.115 2.296 1.054 -0.4372 -2.5532 -0.2054 3974TIP3 H268497 7.101 2.264 0.907 0.9779 -2.3900 -0.3897 3975TIP3 OH268498 4.079 11.306 11.705 0.0270 -0.6514 0.0203 3975TIP3 H168499 4.142 11.366 11.665 -0.3180 -1.1655 -1.3333 3975TIP3 H268500 4.070 11.338 11.795 1.5933 -0.0792 0.0044 3976TIP3 OH268501 9.125 3.531 8.857 0.4234 0.0579 -0.0759 3976TIP3 H168502 9.044 3.481 8.851 0.9349 -0.8078 0.1295 3976TIP3 H268503 9.172 3.510 8.776 0.1281 1.1316 -0.5428 3977TIP3 OH268504 5.893 10.933 1.577 -0.2182 0.3687 0.1309 3977TIP3 H168505 5.971 10.972 1.616 1.0947 -0.0372 -1.9747 3977TIP3 H268506 5.849 11.006 1.533 0.5795 0.0736 -1.1843 3978TIP3 OH268507 11.224 2.667 1.529 0.2261 0.0961 0.1104 3978TIP3 H168508 11.182 2.752 1.540 -0.7405 -0.4712 0.9965 3978TIP3 H268509 11.151 2.607 1.513 1.0242 -0.1448 -3.7185 3979TIP3 OH268510 6.570 3.610 0.710 -0.6765 0.0989 0.1853 3979TIP3 H168511 6.584 3.516 0.705 -2.8395 -0.3181 0.9901 3979TIP3 H268512 6.558 3.638 0.620 -0.5816 -0.4926 -0.0119 3980TIP3 OH268513 1.735 0.892 9.447 -0.1737 -0.5707 0.2374 3980TIP3 H168514 1.656 0.838 9.455 -0.9517 0.6973 1.5456 3980TIP3 H268515 1.704 0.981 9.460 0.6372 0.6265 -4.2392 3981TIP3 OH268516 11.588 5.433 10.565 -0.2298 0.1005 -0.0800 3981TIP3 H168517 11.534 5.373 10.617 -0.3501 -0.2396 -0.5975 3981TIP3 H268518 11.668 5.444 10.617 -1.0616 1.1538 1.0319 3982TIP3 OH268519 6.081 6.330 1.716 -0.0582 0.5557 -0.8232 3982TIP3 H168520 5.989 6.351 1.733 -0.3397 0.1147 -1.7332 3982TIP3 H268521 6.108 6.280 1.793 -0.6324 0.5326 -0.6302 3983TIP3 OH268522 0.881 8.423 2.944 0.2363 -0.4160 -0.1951 3983TIP3 H168523 0.794 8.385 2.952 0.1129 -0.0068 0.4460 3983TIP3 H268524 0.919 8.380 2.867 -1.2825 0.9047 -1.7686 3984TIP3 OH268525 5.027 2.155 11.486 0.3436 0.2774 -0.2023 3984TIP3 H168526 4.938 2.121 11.488 0.1823 0.5836 -1.4742 3984TIP3 H268527 5.026 2.221 11.417 2.0522 -1.1719 -1.7219 3985TIP3 OH268528 6.330 7.866 0.413 0.5511 -0.5375 -0.3609 3985TIP3 H168529 6.423 7.866 0.390 0.5984 1.2214 -0.2849 3985TIP3 H268530 6.295 7.947 0.374 -0.7661 -0.7477 0.3120 3986TIP3 OH268531 10.422 8.675 9.983 0.4239 0.1717 -0.0115 3986TIP3 H168532 10.489 8.742 9.973 0.5134 0.3374 1.4371 3986TIP3 H268533 10.470 8.592 9.978 0.6781 0.2810 0.5118 3987TIP3 OH268534 10.509 6.493 11.692 0.1101 0.1918 0.1427 3987TIP3 H168535 10.493 6.410 11.737 4.0628 0.0006 1.5570 3987TIP3 H268536 10.545 6.468 11.607 1.6171 0.3728 0.6982 3988TIP3 OH268537 1.684 5.922 10.456 0.0710 0.0188 -0.0324 3988TIP3 H168538 1.660 5.842 10.503 -0.0118 -0.1594 -0.3722 3988TIP3 H268539 1.652 5.993 10.512 -0.1344 -0.1930 0.1230 3989TIP3 OH268540 0.962 1.624 9.765 -0.7919 -0.2371 0.5481 3989TIP3 H168541 0.989 1.663 9.682 -1.0874 1.2868 1.1481 3989TIP3 H268542 1.009 1.540 9.768 0.9344 0.6515 -0.1680 3990TIP3 OH268543 3.075 7.643 9.859 -0.3058 -0.5513 0.4107 3990TIP3 H168544 2.998 7.638 9.802 0.0776 0.0532 -0.1835 3990TIP3 H268545 3.118 7.724 9.832 -1.6543 1.4016 3.5435 3991TIP3 OH268546 3.692 8.279 4.147 -0.1734 0.1513 0.2341 3991TIP3 H168547 3.785 8.294 4.163 -0.1152 2.0763 -1.5026 3991TIP3 H268548 3.648 8.311 4.226 0.5717 0.9412 0.3418 3992TIP3 OH268549 11.464 5.770 12.614 -0.0087 0.1083 0.0632 3992TIP3 H168550 11.439 5.800 12.527 1.3636 -1.9104 -1.0984 3992TIP3 H268551 11.524 5.697 12.599 1.1186 0.3432 2.6957 3993TIP3 OH268552 0.179 5.127 10.767 0.7889 0.0149 0.4073 3993TIP3 H168553 0.150 5.087 10.685 0.5595 -0.8254 0.8880 3993TIP3 H268554 0.159 5.062 10.834 0.7334 0.7974 1.1714 3994TIP3 OH268555 3.681 4.948 10.637 -0.3159 0.6449 -0.3368 3994TIP3 H168556 3.713 4.997 10.712 0.5688 1.1676 -1.0341 3994TIP3 H268557 3.589 4.930 10.657 -0.0959 0.7823 0.8470 3995TIP3 OH268558 10.173 11.230 12.195 -0.2207 0.3425 0.3643 3995TIP3 H168559 10.216 11.153 12.233 -2.1921 -0.5311 0.9508 3995TIP3 H268560 10.199 11.229 12.102 2.2779 0.8170 0.9833 3996TIP3 OH268561 8.325 2.234 10.829 -0.2318 -0.0967 -0.0210 3996TIP3 H168562 8.403 2.203 10.875 1.0185 1.5611 -0.9211 3996TIP3 H268563 8.258 2.241 10.897 1.2568 1.2622 1.3843 3997TIP3 OH268564 9.221 5.564 8.071 -0.1139 0.3963 0.4044 3997TIP3 H168565 9.283 5.607 8.129 -0.2697 0.5818 0.4321 3997TIP3 H268566 9.135 5.583 8.108 -0.1342 -1.0131 1.1652 3998TIP3 OH268567 9.846 5.948 1.734 -0.6844 -0.8196 0.2061 3998TIP3 H168568 9.838 5.944 1.830 -2.8520 1.6840 0.2491 3998TIP3 H268569 9.763 5.913 1.702 0.2040 -2.0645 -0.8256 3999TIP3 OH268570 0.432 2.332 9.827 0.5467 -0.1074 0.0413 3999TIP3 H168571 0.514 2.321 9.779 1.1272 -1.4178 1.2523 3999TIP3 H268572 0.415 2.246 9.865 -1.5400 0.0649 -0.3647 4000TIP3 OH268573 6.102 2.073 9.339 0.4981 0.2110 -0.6739 4000TIP3 H168574 6.162 2.136 9.378 0.0656 0.6130 -0.6539 4000TIP3 H268575 6.067 2.024 9.413 0.6801 0.0807 -0.6733 4001TIP3 OH268576 7.308 6.637 10.088 -0.1388 0.0123 -0.5869 4001TIP3 H168577 7.373 6.706 10.080 -1.0227 1.0998 1.1415 4001TIP3 H268578 7.224 6.680 10.070 -0.6215 -0.7988 -0.3422 4002TIP3 OH268579 1.447 4.096 11.522 -0.2470 -0.2490 -0.6516 4002TIP3 H168580 1.467 4.099 11.429 1.1070 0.5738 -0.3496 4002TIP3 H268581 1.515 4.040 11.560 -0.7349 -0.5071 -0.1321 4003TIP3 OH268582 -0.013 9.979 0.127 0.2895 0.7568 0.5294 4003TIP3 H168583 0.068 10.030 0.118 0.8332 -0.1196 0.4094 4003TIP3 H268584 -0.049 9.977 0.038 1.4320 -0.9457 0.0640 4004TIP3 OH268585 3.123 4.716 3.400 -0.0708 -0.0417 -0.4709 4004TIP3 H168586 3.039 4.725 3.444 -0.4168 -0.8740 -0.9419 4004TIP3 H268587 3.164 4.640 3.442 0.3414 0.2233 -0.3969 4005TIP3 OH268588 1.273 8.383 11.490 0.1978 -0.0987 -0.1096 4005TIP3 H168589 1.246 8.326 11.563 2.5468 -2.1998 -0.7378 4005TIP3 H268590 1.349 8.430 11.524 -0.2194 0.8354 -0.4311 4006TIP3 OH268591 6.740 5.998 3.014 0.3210 0.5140 0.2864 4006TIP3 H168592 6.746 6.074 3.073 1.6456 1.1775 -0.6512 4006TIP3 H268593 6.786 6.026 2.935 1.5214 -1.5607 0.2097 4007TIP3 OH268594 7.993 10.265 9.343 -0.0917 -0.4921 0.0562 4007TIP3 H168595 7.975 10.172 9.351 -1.2095 -0.2130 1.2427 4007TIP3 H268596 8.071 10.271 9.288 -0.0124 -2.1153 -0.0341 4008TIP3 OH268597 5.948 3.157 12.062 0.6752 -0.0732 -0.2228 4008TIP3 H168598 6.040 3.148 12.088 0.9873 0.8562 -0.9204 4008TIP3 H268599 5.947 3.132 11.970 0.1323 -0.5601 -0.0855 4009TIP3 OH268600 0.284 6.348 10.703 -0.6657 -0.2495 0.1058 4009TIP3 H168601 0.251 6.437 10.690 0.2646 -0.0561 -1.0809 4009TIP3 H268602 0.377 6.360 10.721 -0.8899 -0.8854 1.8088 4010TIP3 OH268603 3.559 11.459 2.292 -0.1454 0.2827 -0.1125 4010TIP3 H168604 3.505 11.536 2.310 0.5028 0.9612 -0.9915 4010TIP3 H268605 3.620 11.455 2.366 -0.6589 0.1543 0.3179 4011TIP3 OH268606 11.097 4.146 10.124 0.4406 -0.4016 -0.5127 4011TIP3 H168607 11.114 4.069 10.069 1.1718 1.1291 -2.5900 4011TIP3 H268608 11.003 4.146 10.137 0.3167 -1.1494 -1.2821 4012TIP3 OH268609 8.385 8.135 0.257 -0.0173 0.3819 -0.3652 4012TIP3 H168610 8.314 8.074 0.238 -0.4475 1.2980 -1.8751 4012TIP3 H268611 8.464 8.082 0.254 -0.4556 -0.2492 -0.8922 4013TIP3 OH268612 2.183 8.751 10.421 0.0920 -0.0157 0.5820 4013TIP3 H168613 2.211 8.766 10.512 -0.0670 -0.6305 0.7398 4013TIP3 H268614 2.243 8.683 10.390 -0.3867 -0.4028 0.4987 4014TIP3 OH268615 9.525 1.744 11.212 -0.5445 0.0479 0.4361 4014TIP3 H168616 9.472 1.764 11.134 -0.8136 0.4205 0.7120 4014TIP3 H268617 9.486 1.797 11.281 0.6823 0.9285 0.4686 4015TIP3 OH268618 9.711 4.659 9.662 -0.1986 -0.1115 -0.0770 4015TIP3 H168619 9.748 4.595 9.723 -0.7951 -0.0247 0.3908 4015TIP3 H268620 9.779 4.672 9.597 1.7566 2.1126 2.2206 4016TIP3 OH268621 8.459 10.723 1.639 -0.2291 0.0932 0.5459 4016TIP3 H168622 8.419 10.717 1.552 2.2920 -2.7220 -0.5797 4016TIP3 H268623 8.487 10.815 1.645 1.4055 -0.0409 -2.6318 4017TIP3 OH268624 7.501 5.379 10.593 0.2337 -0.4897 -0.6444 4017TIP3 H168625 7.431 5.314 10.592 -0.8291 0.6062 -0.3198 4017TIP3 H268626 7.529 5.386 10.501 -1.5979 0.6031 -1.1676 4018TIP3 OH268627 5.795 9.414 10.886 0.8824 0.5946 -0.0753 4018TIP3 H168628 5.872 9.463 10.858 1.4274 -0.7760 -1.1268 4018TIP3 H268629 5.820 9.322 10.875 -0.9600 0.1068 -0.6103 4019TIP3 OH268630 1.439 10.780 10.453 0.3281 0.1104 -0.4796 4019TIP3 H168631 1.408 10.696 10.487 -2.0691 1.7085 1.5955 4019TIP3 H268632 1.461 10.831 10.531 -0.1302 2.0760 -1.5814 4020TIP3 OH268633 3.803 3.936 11.155 -0.7375 0.1496 0.3130 4020TIP3 H168634 3.776 3.864 11.212 -1.4511 -0.1702 -0.4120 4020TIP3 H268635 3.721 3.978 11.130 -0.2839 2.0390 1.7475 4021TIP3 OH268636 9.627 3.498 2.983 -0.2807 0.7756 0.0039 4021TIP3 H168637 9.556 3.497 2.918 -0.4636 1.2021 0.1901 4021TIP3 H268638 9.593 3.445 3.055 -0.2496 0.6494 -0.0748 4022TIP3 OH268639 9.920 3.014 11.739 0.0546 -0.6084 -0.3096 4022TIP3 H168640 9.842 2.991 11.790 0.4037 -0.4469 0.3016 4022TIP3 H268641 9.896 2.993 11.649 -0.3537 -1.4540 -0.0152 4023TIP3 OH268642 5.827 11.461 9.235 -0.3761 0.3778 -0.1155 4023TIP3 H168643 5.851 11.427 9.150 -0.7505 -0.7531 0.2128 4023TIP3 H268644 5.904 11.508 9.266 -0.2795 0.8850 -1.1119 4024TIP3 OH268645 5.832 11.251 10.998 -0.4980 0.1622 -0.4169 4024TIP3 H168646 5.799 11.271 10.910 0.4105 -0.1180 -0.8403 4024TIP3 H268647 5.875 11.166 10.988 -2.9452 -1.3295 0.9971 4025TIP3 OH268648 6.241 7.988 9.848 -0.3649 -0.3204 0.3248 4025TIP3 H168649 6.189 8.004 9.927 0.0115 1.5009 0.2385 4025TIP3 H268650 6.331 8.005 9.874 -0.2826 0.7593 -0.6079 4026TIP3 OH268651 3.908 5.758 11.096 0.4189 -0.0772 -0.0402 4026TIP3 H168652 3.866 5.677 11.066 -0.6892 0.7259 -0.7188 4026TIP3 H268653 3.842 5.826 11.082 0.7338 0.7306 1.9928 4027TIP3 OH268654 8.880 0.237 8.020 -0.4147 0.3521 0.6430 4027TIP3 H168655 8.802 0.190 7.992 -1.0662 1.7068 0.1371 4027TIP3 H268656 8.872 0.242 8.115 -0.4093 -0.4097 0.6909 4028TIP3 OH268657 1.032 9.056 13.358 -0.1929 -0.2169 -0.3332 4028TIP3 H168658 0.967 9.119 13.389 -0.8969 -0.5491 -1.0876 4028TIP3 H268659 0.989 8.971 13.369 0.5554 -0.5374 0.2117 4029TIP3 OH268660 9.408 2.575 12.164 0.1337 -0.5265 -0.4450 4029TIP3 H168661 9.357 2.495 12.179 -0.7788 -0.2853 -2.0439 4029TIP3 H268662 9.482 2.568 12.225 0.2477 -2.7294 -0.7610 4030TIP3 OH268663 0.665 9.375 9.202 -0.0663 0.6157 0.0362 4030TIP3 H168664 0.757 9.369 9.177 -0.6215 -1.6585 -1.7582 4030TIP3 H268665 0.646 9.292 9.245 -1.9266 -0.2382 -2.2202 4031TIP3 OH268666 3.276 3.314 0.818 -0.7011 0.6010 0.0640 4031TIP3 H168667 3.367 3.307 0.788 -0.2773 -1.0016 1.5252 4031TIP3 H268668 3.224 3.296 0.740 0.3285 -1.9637 -0.1421 4032TIP3 OH268669 6.124 3.425 11.081 0.2532 0.8281 0.4530 4032TIP3 H168670 6.143 3.477 11.159 -1.4000 0.7309 0.9652 4032TIP3 H268671 6.091 3.490 11.017 1.5932 0.9078 -0.1848 4033TIP3 OH268672 7.227 1.720 11.254 0.6383 0.4106 0.1129 4033TIP3 H168673 7.181 1.641 11.230 0.7465 0.6634 -0.9887 4033TIP3 H268674 7.287 1.736 11.181 1.4697 0.8506 0.8666 4034TIP3 OH268675 9.858 2.594 11.452 -0.3991 0.2599 0.0892 4034TIP3 H168676 9.935 2.646 11.428 -0.2193 0.1145 0.3423 4034TIP3 H268677 9.789 2.659 11.467 -0.1261 0.4419 0.5916 4035TIP3 OH268678 6.411 7.498 10.365 0.0770 0.1467 0.6301 4035TIP3 H168679 6.388 7.554 10.440 0.3902 -0.0854 0.9048 4035TIP3 H268680 6.448 7.558 10.301 -0.3287 0.3699 0.6037 4036TIP3 OH268681 7.138 0.232 2.090 -0.3942 -0.1531 0.2467 4036TIP3 H168682 7.122 0.225 1.996 -0.1497 -0.4945 0.2309 4036TIP3 H268683 7.222 0.189 2.104 2.2523 4.2955 -0.1389 4037TIP3 OH268684 11.149 11.305 9.272 -0.2152 1.1118 -0.0422 4037TIP3 H168685 11.181 11.218 9.296 -1.0264 1.2889 1.8312 4037TIP3 H268686 11.227 11.351 9.242 0.3013 -0.1039 -0.6597 4038TIP3 OH268687 6.887 1.652 4.884 0.0517 -0.3294 0.0168 4038TIP3 H168688 6.833 1.594 4.937 -1.8253 -0.0173 -1.4752 4038TIP3 H268689 6.917 1.598 4.811 -0.5864 0.2233 -0.6598 4039TIP3 OH268690 3.428 4.690 8.827 -0.1140 0.2787 -0.4340 4039TIP3 H168691 3.348 4.646 8.797 -0.4922 0.4801 0.2649 4039TIP3 H268692 3.478 4.706 8.747 0.0382 -1.4253 -0.7178 4040TIP3 OH268693 7.114 4.269 0.350 -0.1241 -0.0576 -0.8578 4040TIP3 H168694 7.037 4.229 0.309 1.0520 -1.4443 -1.8165 4040TIP3 H268695 7.183 4.203 0.342 0.8455 0.6060 1.1703 4041TIP3 OH268696 9.249 0.091 13.246 -0.8143 0.2717 0.3832 4041TIP3 H168697 9.300 0.114 13.323 0.5340 0.5245 -0.5588 4041TIP3 H268698 9.229 -0.002 13.257 -0.0049 0.1331 0.6872 4042TIP3 OH268699 0.130 1.245 9.613 0.6239 -0.1915 0.5430 4042TIP3 H168700 0.152 1.291 9.694 1.1041 -1.6126 1.2477 4042TIP3 H268701 0.078 1.170 9.641 -0.3232 -0.0080 -0.6023 4043TIP3 OH268702 3.479 7.796 11.950 -0.1233 0.2507 0.1509 4043TIP3 H168703 3.563 7.817 11.990 -0.7319 -0.0972 1.6740 4043TIP3 H268704 3.414 7.820 12.016 -1.1873 -0.1159 -0.7339 4044TIP3 OH268705 7.145 3.643 0.971 -0.1162 -0.1286 0.0141 4044TIP3 H168706 7.079 3.586 0.932 -0.3013 0.6379 -0.8260 4044TIP3 H268707 7.203 3.583 1.018 -1.3434 -0.8188 0.7037 4045TIP3 OH268708 8.528 11.492 8.518 0.3729 0.1676 -0.9842 4045TIP3 H168709 8.614 11.533 8.519 -0.1526 1.3174 -0.0278 4045TIP3 H268710 8.537 11.413 8.571 1.3259 -0.8447 -2.5911 4046TIP3 OH268711 9.319 0.908 12.956 -0.1627 -0.8878 0.7912 4046TIP3 H168712 9.258 0.844 12.992 -1.7286 0.2167 0.2324 4046TIP3 H268713 9.376 0.857 12.898 -2.3651 -1.6172 -0.8680 4047TIP3 OH268714 9.499 0.860 10.739 -0.4497 0.6800 0.9743 4047TIP3 H168715 9.519 0.932 10.679 -1.2043 0.1882 0.1059 4047TIP3 H268716 9.434 0.897 10.798 -1.4370 0.5009 0.0322 4048TIP3 OH268717 10.482 7.268 10.127 -0.0305 0.2625 0.2631 4048TIP3 H168718 10.558 7.226 10.088 0.0346 0.9977 -0.4260 4048TIP3 H268719 10.412 7.203 10.119 -0.7117 1.2246 -3.4405 4049TIP3 OH268720 9.572 0.920 9.185 -0.5250 -0.3818 -0.3004 4049TIP3 H168721 9.523 0.843 9.214 -0.8941 0.1151 0.4002 4049TIP3 H268722 9.509 0.992 9.188 0.3260 0.3383 0.9371 4050TIP3 OH268723 6.244 3.395 13.311 0.8071 -0.1063 -0.2636 4050TIP3 H168724 6.186 3.440 13.373 2.2226 0.2933 0.8201 4050TIP3 H268725 6.263 3.311 13.353 -0.3066 -0.9888 -1.4120 4051TIP3 OH268726 0.075 2.968 9.708 0.2155 0.0917 0.0444 4051TIP3 H168727 0.079 2.963 9.804 1.3184 3.5764 0.3392 4051TIP3 H268728 0.165 2.951 9.680 -0.0191 -0.5130 -0.3566 4052TIP3 OH268729 6.148 10.722 4.341 -0.4231 -0.4038 0.2944 4052TIP3 H168730 6.111 10.633 4.335 -0.3634 -0.3511 -1.6864 4052TIP3 H268731 6.153 10.740 4.435 -1.7593 -1.9476 0.7111 4053TIP3 OH268732 11.174 8.161 8.896 -0.3118 0.4150 0.0819 4053TIP3 H168733 11.187 8.245 8.941 -0.2171 1.6134 -2.0413 4053TIP3 H268734 11.258 8.116 8.905 0.5910 1.7823 -1.0919 4054TIP3 OH268735 9.126 2.238 8.409 -0.1051 -0.0727 0.1586 4054TIP3 H168736 9.182 2.161 8.411 -1.8615 -1.5236 -1.9264 4054TIP3 H268737 9.060 2.222 8.477 -0.4305 -0.4372 -0.2295 4055TIP3 OH268738 5.606 5.112 0.771 -0.6837 0.1556 -0.4447 4055TIP3 H168739 5.631 5.204 0.761 0.1585 -0.1380 -1.2566 4055TIP3 H268740 5.577 5.105 0.862 2.4232 0.5412 0.7044 4056TIP3 OH268741 7.458 7.181 12.498 0.1296 0.1299 -0.3910 4056TIP3 H168742 7.391 7.118 12.524 -0.5570 0.7880 -0.5268 4056TIP3 H268743 7.468 7.166 12.403 -0.8176 0.9333 -0.6364 4057TIP3 OH268744 11.000 8.287 4.258 -0.0221 -0.2137 -0.1535 4057TIP3 H168745 10.997 8.254 4.348 -1.5362 1.3950 0.4256 4057TIP3 H268746 11.006 8.208 4.204 -0.5200 -1.2836 1.2908 4058TIP3 OH268747 3.249 10.436 9.427 0.7212 -0.4273 0.0606 4058TIP3 H168748 3.330 10.406 9.386 0.2163 0.5409 -1.7438 4058TIP3 H268749 3.264 10.528 9.446 0.2269 -0.3800 0.2309 4059TIP3 OH268750 6.954 1.951 3.867 -0.0021 -0.0236 0.5541 4059TIP3 H168751 6.979 1.872 3.915 -0.5555 -0.2882 0.4101 4059TIP3 H268752 7.014 1.952 3.792 -0.7573 -0.9519 -0.0836 4060TIP3 OH268753 7.236 1.635 9.084 0.5505 -0.2754 -0.1076 4060TIP3 H168754 7.329 1.616 9.077 -0.0213 -2.7333 -3.6587 4060TIP3 H268755 7.194 1.549 9.076 -2.0581 0.7168 1.7593 4061TIP3 OH268756 5.104 4.654 10.456 -0.0980 -1.0760 0.0991 4061TIP3 H168757 5.026 4.619 10.412 -0.7546 -1.0495 1.1760 4061TIP3 H268758 5.139 4.579 10.505 0.7517 -1.1678 -0.6380 4062TIP3 OH268759 8.691 3.097 12.213 -0.2958 0.2759 -0.4602 4062TIP3 H168760 8.655 3.116 12.300 -0.3759 -1.5586 -0.0657 4062TIP3 H268761 8.638 3.150 12.153 -1.9471 -0.3678 0.3711 4063TIP3 OH268762 3.390 3.967 3.971 -0.4500 0.4261 -0.1839 4063TIP3 H168763 3.352 4.027 3.906 0.7631 0.9725 -0.4407 4063TIP3 H268764 3.460 3.922 3.922 -0.0716 0.2355 0.5263 4064TIP3 OH268765 7.390 7.685 12.796 0.5134 0.2611 -0.4424 4064TIP3 H168766 7.380 7.753 12.729 1.0098 -0.4023 -1.2081 4064TIP3 H268767 7.476 7.647 12.779 -0.7418 -2.2582 -1.6666 4065TIP3 OH268768 4.383 5.138 12.979 0.3048 -0.2348 -0.3673 4065TIP3 H168769 4.447 5.100 13.039 -2.0119 -0.2752 2.3051 4065TIP3 H268770 4.424 5.220 12.948 1.7951 -0.4751 0.8585 4066TIP3 OH268771 8.185 6.669 9.032 0.1370 -0.0561 0.2633 4066TIP3 H168772 8.160 6.672 8.940 -0.1636 1.6241 0.3676 4066TIP3 H268773 8.133 6.598 9.069 1.2551 -1.6809 -1.1023 4067TIP3 OH268774 4.351 0.724 0.472 -0.3626 0.0546 -0.1037 4067TIP3 H168775 4.284 0.695 0.534 -0.8385 -0.2530 -0.7505 4067TIP3 H268776 4.425 0.665 0.487 0.5547 1.6077 1.9749 4068TIP3 OH268777 3.275 4.852 10.948 -0.5564 0.3134 -0.1407 4068TIP3 H168778 3.291 4.827 11.039 3.0979 2.5630 0.0212 4068TIP3 H268779 3.208 4.920 10.953 -0.7800 0.0393 0.7892 4069TIP3 OH268780 6.647 5.161 1.377 0.4613 0.7615 0.5833 4069TIP3 H168781 6.716 5.215 1.416 0.3850 0.9063 0.5179 4069TIP3 H268782 6.676 5.071 1.391 0.9637 0.8327 0.0113 4070TIP3 OH268783 5.703 3.725 11.907 0.2077 -0.1384 -0.4492 4070TIP3 H168784 5.636 3.714 11.839 0.3600 0.5949 -0.7264 4070TIP3 H268785 5.736 3.814 11.894 -0.4016 0.3509 1.1807 4071TIP3 OH268786 0.741 5.001 2.670 -0.3314 -0.1274 0.1442 4071TIP3 H168787 0.708 5.083 2.706 -0.6169 -0.3549 0.4077 4071TIP3 H268788 0.769 5.023 2.581 -2.2663 -0.1444 -0.5348 4072TIP3 OH268789 5.747 6.709 9.708 -0.2924 0.5984 -0.3863 4072TIP3 H168790 5.817 6.678 9.651 -0.3506 0.2815 -0.2869 4072TIP3 H268791 5.718 6.631 9.755 -0.3668 0.8233 -0.0525 4073TIP3 OH268792 1.661 7.254 0.734 0.3209 -0.1278 0.0663 4073TIP3 H168793 1.626 7.291 0.653 0.2460 0.4627 0.3670 4073TIP3 H268794 1.742 7.303 0.750 0.3494 -0.2596 0.3344 4074TIP3 OH268795 8.757 0.720 12.703 -0.9474 -0.0789 -0.0650 4074TIP3 H168796 8.673 0.691 12.667 -0.8993 1.4002 -1.5436 4074TIP3 H268797 8.814 0.727 12.626 -0.1356 0.9857 0.6043 4075TIP3 OH268798 0.101 0.099 0.070 -0.1355 -0.9040 -0.1865 4075TIP3 H168799 0.128 0.068 0.156 -0.2353 -0.3593 0.0455 4075TIP3 H268800 0.049 0.178 0.088 -0.0334 -0.7023 -0.7515 4076TIP3 OH268801 7.382 5.030 9.460 0.2658 -0.5273 0.0845 4076TIP3 H168802 7.423 5.092 9.520 2.8808 -0.6550 -1.4040 4076TIP3 H268803 7.453 4.971 9.434 -1.3147 -1.9316 -1.3157 4077TIP3 OH268804 5.574 0.028 10.508 0.0126 0.2120 0.5118 4077TIP3 H168805 5.496 0.045 10.560 -0.8393 0.7357 -0.8672 4077TIP3 H268806 5.581 -0.068 10.507 -0.1152 0.1872 1.3256 4078TIP3 OH268807 6.285 10.083 11.170 -0.2702 0.1615 0.2308 4078TIP3 H168808 6.230 10.065 11.246 0.5982 -1.1639 0.5782 4078TIP3 H268809 6.257 10.170 11.140 -1.7025 0.0364 1.1058 4079TIP3 OH268810 5.598 3.238 0.687 -0.4746 -0.1354 0.4076 4079TIP3 H168811 5.693 3.232 0.701 -0.6444 -1.1983 1.2112 4079TIP3 H268812 5.567 3.147 0.693 -1.7364 0.3369 1.6159 4080TIP3 OH268813 11.369 1.055 10.141 -0.5820 0.0111 0.0876 4080TIP3 H168814 11.419 1.030 10.219 -0.5979 -0.4394 -0.0440 4080TIP3 H268815 11.417 1.129 10.104 -0.5391 0.1880 0.4902 4081TIP3 OH268816 7.307 2.536 11.600 0.2565 0.1301 -0.0007 4081TIP3 H168817 7.338 2.624 11.623 -0.2032 0.0816 0.8660 4081TIP3 H268818 7.326 2.527 11.507 0.8639 0.9165 0.0393 4082TIP3 OH268819 4.698 8.998 12.239 -0.2345 -0.4660 0.4690 4082TIP3 H168820 4.622 8.985 12.297 1.4215 -2.2751 2.3811 4082TIP3 H268821 4.772 9.010 12.299 1.3351 -0.8615 -1.3051 4083TIP3 OH268822 1.757 5.430 11.562 -0.1772 0.9527 0.0728 4083TIP3 H168823 1.744 5.399 11.472 1.5594 -1.3838 0.5151 4083TIP3 H268824 1.719 5.517 11.564 -3.5953 -0.3151 -1.9265 4084TIP3 OH268825 3.918 0.923 3.522 -0.3530 -0.2597 -0.2606 4084TIP3 H168826 3.899 0.833 3.498 -3.9246 0.3904 -0.4803 4084TIP3 H268827 3.951 0.964 3.442 -0.9452 -0.8437 -0.8102 4085TIP3 OH268828 9.737 4.407 7.984 0.1993 -0.3613 0.1562 4085TIP3 H168829 9.656 4.363 8.010 0.9225 -1.2843 0.8957 4085TIP3 H268830 9.800 4.336 7.970 0.5610 0.2561 -1.6311 4086TIP3 OH268831 8.259 7.830 13.173 0.2903 0.1201 0.2525 4086TIP3 H168832 8.355 7.836 13.168 0.3341 -1.3294 -2.4628 4086TIP3 H268833 8.242 7.742 13.207 -0.1106 0.4324 0.8833 4087TIP3 OH268834 8.658 0.537 12.307 -0.2863 -0.3646 -0.4626 4087TIP3 H168835 8.748 0.505 12.305 -0.3754 -0.6069 -0.6142 4087TIP3 H268836 8.643 0.568 12.217 0.0685 0.8559 -0.1201 4088TIP3 OH268837 4.537 5.121 1.652 0.3641 -0.2848 0.0689 4088TIP3 H168838 4.623 5.098 1.618 1.3827 0.9743 1.6325 4088TIP3 H268839 4.530 5.074 1.735 0.7901 1.7631 1.3319 4089TIP3 OH268840 9.324 0.432 9.154 0.5912 -0.3523 -1.0657 4089TIP3 H168841 9.336 0.358 9.095 1.9263 0.5668 -2.0004 4089TIP3 H268842 9.413 0.455 9.182 0.1598 0.6124 -0.4426 4090TIP3 OH268843 7.520 8.143 3.104 -0.1403 -0.3191 0.1856 4090TIP3 H168844 7.445 8.092 3.135 0.4833 -0.7439 1.0544 4090TIP3 H268845 7.532 8.210 3.172 -1.3293 1.4173 -1.2343 4091TIP3 OH268846 1.001 6.664 10.701 -0.1651 -0.1820 0.3125 4091TIP3 H168847 0.955 6.701 10.626 1.9401 1.0083 -0.4705 4091TIP3 H268848 0.983 6.725 10.773 -0.5130 -0.2137 0.2553 4092TIP3 OH268849 10.642 10.849 3.941 0.5282 -0.0093 -0.3391 4092TIP3 H168850 10.708 10.846 3.871 -0.5296 -0.9404 -1.3245 4092TIP3 H268851 10.560 10.828 3.898 -0.3845 0.7905 0.9449 4093TIP3 OH268852 8.827 2.879 0.517 0.6504 0.0660 -0.7635 4093TIP3 H168853 8.839 2.798 0.566 0.2556 0.2689 -0.3207 4093TIP3 H268854 8.742 2.912 0.545 -0.7311 -1.0235 -3.3831 4094TIP3 OH268855 8.168 9.108 11.219 0.3363 0.4310 0.4895 4094TIP3 H168856 8.249 9.079 11.262 0.1775 -0.8915 -0.0629 4094TIP3 H268857 8.101 9.047 11.250 -0.6263 1.9018 1.4490 4095TIP3 OH268858 5.960 9.142 0.489 0.5166 -0.1269 -0.2242 4095TIP3 H168859 5.874 9.103 0.504 0.3508 -0.1313 -1.1369 4095TIP3 H268860 5.955 9.228 0.531 0.3779 -0.4824 0.4979 4096TIP3 OH268861 0.704 7.463 3.135 0.2393 0.6075 -0.4507 4096TIP3 H168862 0.637 7.480 3.068 0.1699 1.0869 -0.2640 4096TIP3 H268863 0.674 7.511 3.212 -0.1774 -0.7203 0.2442 4097TIP3 OH268864 9.683 4.305 12.807 0.6496 0.3130 -0.9333 4097TIP3 H168865 9.628 4.237 12.847 0.6795 0.8019 -0.0243 4097TIP3 H268866 9.681 4.285 12.713 1.7618 -1.7617 -0.5782 4098TIP3 OH268867 6.338 4.265 8.807 -0.3769 0.1968 0.7801 4098TIP3 H168868 6.356 4.290 8.716 -2.2926 1.1312 0.6011 4098TIP3 H268869 6.401 4.316 8.858 0.9723 -0.6146 -0.0023 4099TIP3 OH268870 9.130 6.011 11.593 -0.1383 -0.0364 -1.0184 4099TIP3 H168871 9.123 5.917 11.607 -0.0299 -0.0455 -1.0292 4099TIP3 H268872 9.039 6.042 11.595 -0.1238 -0.0260 -0.2247 4100TIP3 OH268873 11.001 3.469 0.288 0.7126 -0.9349 1.0118 4100TIP3 H168874 11.051 3.482 0.368 1.4660 -1.2227 0.5909 4100TIP3 H268875 11.063 3.484 0.217 -0.5556 2.2714 0.3543 4101TIP3 OH268876 6.746 6.072 9.025 -0.6720 0.1932 -0.1663 4101TIP3 H168877 6.839 6.074 9.003 -0.4359 0.0871 0.7552 4101TIP3 H268878 6.702 6.053 8.943 -0.0258 2.1831 -1.0436 4102TIP3 OH268879 8.130 4.236 9.601 0.1905 -0.5899 0.3763 4102TIP3 H168880 8.197 4.293 9.563 -2.1230 0.3402 -2.7777 4102TIP3 H268881 8.115 4.169 9.534 -2.7288 -0.0990 0.3974 4103TIP3 OH268882 10.264 4.264 12.289 -0.1791 -0.2162 -0.0969 4103TIP3 H168883 10.195 4.244 12.352 0.7729 -0.1172 1.0181 4103TIP3 H268884 10.237 4.346 12.249 -2.5069 -1.9224 -2.3735 4104TIP3 OH268885 1.133 0.736 3.909 0.3346 0.2809 0.4589 4104TIP3 H168886 1.040 0.755 3.924 -0.1873 -1.3354 -0.4666 4104TIP3 H268887 1.160 0.687 3.986 -0.5936 -2.3570 -0.7910 4105TIP3 OH268888 8.823 7.069 12.074 0.2832 -0.3009 -0.1917 4105TIP3 H168889 8.754 7.067 12.141 1.6292 -0.6407 1.2427 4105TIP3 H268890 8.796 7.139 12.014 1.4117 3.7222 3.4315 4106TIP3 OH268891 10.375 2.648 2.398 0.1066 -0.0406 -0.7837 4106TIP3 H168892 10.388 2.691 2.314 -2.7372 -1.2075 -1.9496 4106TIP3 H268893 10.391 2.555 2.380 -0.8147 -0.3418 -0.1230 4107TIP3 OH268894 10.001 6.503 0.417 0.0261 0.0853 -0.0760 4107TIP3 H168895 10.048 6.518 0.499 -0.9500 0.4156 0.4489 4107TIP3 H268896 10.057 6.444 0.367 0.7477 0.0683 0.7328 4108TIP3 OH268897 8.025 6.232 0.553 -0.0365 0.4409 0.0119 4108TIP3 H168898 8.010 6.244 0.647 -0.5904 0.9330 -0.1342 4108TIP3 H268899 8.102 6.175 0.549 0.0378 0.4685 0.7618 4109TIP3 OH268900 0.419 0.760 11.564 -0.4930 0.1561 -0.4745 4109TIP3 H168901 0.342 0.706 11.543 0.1625 -0.6954 -0.7368 4109TIP3 H268902 0.412 0.775 11.658 -1.3914 0.7419 -0.6216 4110TIP3 OH268903 8.214 1.333 13.522 0.0351 0.2254 0.0140 4110TIP3 H168904 8.186 1.335 13.613 -0.6660 2.5443 -0.1945 4110TIP3 H268905 8.132 1.328 13.472 0.2597 1.4278 -0.5087 4111TIP3 OH268906 7.779 3.688 11.651 0.1150 0.1156 0.0368 4111TIP3 H168907 7.831 3.708 11.574 -0.4357 -1.9398 -0.9479 4111TIP3 H268908 7.689 3.693 11.622 -0.1132 -0.2055 0.6601 4112TIP3 OH268909 10.950 8.170 9.942 0.3186 -0.5391 0.2276 4112TIP3 H168910 10.960 8.075 9.933 0.8279 -0.8529 3.2729 4112TIP3 H268911 10.855 8.184 9.944 0.2437 -0.9984 0.0372 4113TIP3 OH268912 2.379 6.121 11.154 -0.0490 -0.5142 0.2173 4113TIP3 H168913 2.324 6.057 11.109 0.0720 -0.5200 0.0770 4113TIP3 H268914 2.398 6.187 11.088 0.3001 -0.6280 0.1992 4114TIP3 OH268915 7.066 2.776 0.980 -0.0322 0.2940 -0.8335 4114TIP3 H168916 6.998 2.746 1.040 1.0458 0.6156 0.6253 4114TIP3 H268917 7.034 2.860 0.947 0.6446 1.6770 1.7398 4115TIP3 OH268918 10.705 10.663 10.093 -0.5677 0.0446 -0.1505 4115TIP3 H168919 10.715 10.631 10.183 -1.8020 1.3897 0.5106 4115TIP3 H268920 10.793 10.657 10.056 -0.3190 -1.9368 0.6331 4116TIP3 OH268921 8.362 9.310 1.513 0.3398 -0.3951 -0.4269 4116TIP3 H168922 8.332 9.263 1.591 3.6811 0.8524 1.8727 4116TIP3 H268923 8.423 9.249 1.471 0.4317 -0.1545 -0.6426 4117TIP3 OH268924 5.055 2.943 0.495 0.1716 -0.5864 0.4540 4117TIP3 H168925 5.092 2.857 0.477 1.4115 0.0443 -0.1397 4117TIP3 H268926 4.997 2.930 0.570 -0.4343 -2.1233 -0.2509 4118TIP3 OH268927 3.521 8.779 11.133 -0.2700 -0.2624 0.1056 4118TIP3 H168928 3.478 8.862 11.110 1.4873 1.5363 2.6963 4118TIP3 H268929 3.501 8.767 11.226 -0.2940 -2.6904 -0.1675 4119TIP3 OH268930 0.085 5.411 12.158 -0.5379 0.1011 -0.2169 4119TIP3 H168931 0.062 5.341 12.219 1.1715 0.4774 0.9374 4119TIP3 H268932 0.169 5.384 12.120 -0.7543 0.6750 -1.1608 4120TIP3 OH268933 7.054 5.352 10.191 0.2312 0.7274 0.0805 4120TIP3 H168934 6.984 5.408 10.224 -0.9473 0.8835 -2.4273 4120TIP3 H268935 7.014 5.265 10.186 0.4471 0.6631 -0.6234 4121TIP3 OH268936 4.985 6.475 9.834 -0.2726 0.1752 0.1062 4121TIP3 H168937 4.931 6.421 9.777 -0.6726 0.6106 0.0687 4121TIP3 H268938 4.923 6.527 9.885 0.0695 -0.6367 1.3703 4122TIP3 OH268939 4.504 5.557 12.356 0.0554 0.0977 0.7077 4122TIP3 H168940 4.420 5.570 12.312 2.2837 -0.4370 -4.2689 4122TIP3 H268941 4.553 5.637 12.339 1.8065 -1.0334 0.2138 4123TIP3 OH268942 2.848 1.462 11.890 -0.2400 -0.5001 -0.1193 4123TIP3 H168943 2.795 1.527 11.844 0.4076 0.7138 0.8021 4123TIP3 H268944 2.923 1.447 11.833 -0.4164 -0.4986 -0.3573 4124TIP3 OH268945 10.305 4.963 10.420 0.4085 0.1512 0.0230 4124TIP3 H168946 10.373 5.030 10.417 -0.0937 0.6456 -0.5097 4124TIP3 H268947 10.347 4.884 10.385 0.3721 0.7576 -1.4474 4125TIP3 OH268948 8.211 9.189 10.593 0.7859 0.1046 1.1850 4125TIP3 H168949 8.208 9.270 10.644 0.6432 -0.6187 2.3525 4125TIP3 H268950 8.260 9.128 10.648 0.5229 -0.7342 0.5067 4126TIP3 OH268951 1.001 8.503 11.181 -0.0069 0.4702 -0.5971 4126TIP3 H168952 1.052 8.423 11.165 1.3820 1.1505 0.2133 4126TIP3 H268953 1.065 8.566 11.214 -1.4203 1.2983 0.6996 4127TIP3 OH268954 8.129 8.749 11.698 -0.0948 -0.6170 -0.3575 4127TIP3 H168955 8.067 8.677 11.702 0.5190 -1.1971 -0.9834 4127TIP3 H268956 8.204 8.719 11.750 0.0621 -0.3254 -0.4094 4128TIP3 OH268957 9.683 11.038 11.485 -0.2548 -0.3306 0.2260 4128TIP3 H168958 9.669 11.119 11.534 -0.8213 0.4924 -1.2367 4128TIP3 H268959 9.678 10.969 11.551 -0.4579 0.7616 1.3978 4129TIP3 OH268960 11.519 10.365 1.960 0.1806 0.3364 0.0435 4129TIP3 H168961 11.593 10.402 2.008 -0.2310 1.0487 0.1450 4129TIP3 H268962 11.457 10.338 2.029 -0.5651 1.6849 -0.0602 4130TIP3 OH268963 7.273 6.032 0.939 -0.4243 -0.6945 0.5142 4130TIP3 H168964 7.270 6.065 0.849 -4.1958 0.2856 0.8382 4130TIP3 H268965 7.257 5.938 0.931 -0.1788 -0.7109 0.1719 4131TIP3 OH268966 8.640 4.863 10.714 0.0681 0.0595 -0.0989 4131TIP3 H168967 8.636 4.952 10.679 0.0998 0.0627 -0.0952 4131TIP3 H268968 8.689 4.872 10.796 -0.2934 0.1025 0.1133 4132TIP3 OH268969 8.999 9.517 1.668 -0.0468 -0.1383 -0.9366 4132TIP3 H168970 8.918 9.566 1.654 0.4669 0.3289 -2.4886 4132TIP3 H268971 8.972 9.427 1.681 -0.9126 0.2800 0.4398 4133TIP3 OH268972 6.035 2.986 9.551 -0.1228 0.4086 -0.7916 4133TIP3 H168973 5.985 2.994 9.470 1.0692 0.4579 -1.5578 4133TIP3 H268974 5.974 3.011 9.620 -0.8058 1.6458 -1.7961 4134TIP3 OH268975 3.718 6.641 10.149 0.2281 -0.6856 0.4014 4134TIP3 H168976 3.775 6.671 10.079 0.4604 -0.1789 0.8049 4134TIP3 H268977 3.646 6.704 10.150 1.0548 0.2942 1.6895 4135TIP3 OH268978 10.268 3.324 10.158 0.0016 -0.7570 -0.0813 4135TIP3 H168979 10.222 3.392 10.109 1.2677 0.5844 0.5011 4135TIP3 H268980 10.227 3.242 10.130 -0.5960 0.1082 -1.9162 4136TIP3 OH268981 9.167 5.932 1.456 0.0967 0.0094 -0.2638 4136TIP3 H168982 9.153 5.875 1.380 -2.7560 1.8073 -1.2330 4136TIP3 H268983 9.108 5.898 1.523 0.9243 -0.1880 0.3847 4137TIP3 OH268984 6.818 9.981 0.510 0.5364 -0.2479 0.1706 4137TIP3 H168985 6.844 9.924 0.582 -0.0804 -0.6060 0.1163 4137TIP3 H268986 6.722 9.976 0.509 0.4979 0.4921 -0.0776 4138TIP3 OH268987 10.767 6.641 10.164 -0.2590 0.1881 0.2419 4138TIP3 H168988 10.763 6.647 10.068 -1.1214 -1.4900 0.1416 4138TIP3 H268989 10.858 6.663 10.185 -0.3768 1.9633 -0.8100 4139TIP3 OH268990 11.560 4.429 1.949 0.6282 -0.9834 -0.4258 4139TIP3 H168991 11.470 4.462 1.953 1.1567 0.3986 1.3584 4139TIP3 H268992 11.558 4.347 1.998 0.5480 -0.3398 0.6806 4140TIP3 OH268993 9.484 3.001 11.537 -0.1910 -0.0939 -0.2457 4140TIP3 H168994 9.493 2.916 11.495 0.6535 -0.1980 0.1192 4140TIP3 H268995 9.405 2.994 11.590 0.1507 -0.8354 0.1797 4141TIP3 OH268996 8.631 5.829 8.983 0.5643 0.2779 0.0126 4141TIP3 H168997 8.571 5.836 8.910 1.2635 -1.7867 -0.8400 4141TIP3 H268998 8.687 5.907 8.976 -2.2213 2.5709 1.1838 4142TIP3 OH268999 9.802 6.951 8.996 0.8916 0.3245 -0.0057 4142TIP3 H169000 9.792 6.961 9.091 -1.8383 0.3951 -0.2015 4142TIP3 H269001 9.716 6.921 8.966 1.1341 1.9310 -2.6676 4143TIP3 OH269002 11.597 6.520 4.007 0.4535 -0.0404 -0.0605 4143TIP3 H169003 11.593 6.537 3.913 0.3036 -2.4398 -0.5451 4143TIP3 H269004 11.629 6.430 4.014 -3.0916 -1.3445 2.0201 4144TIP3 OH269005 10.760 1.938 10.501 0.4497 0.3147 -0.5893 4144TIP3 H169006 10.678 1.985 10.515 0.5673 0.2026 0.5297 4144TIP3 H269007 10.771 1.885 10.580 2.0362 0.9877 -0.3287 4145TIP3 OH269008 8.012 6.188 8.952 0.5039 1.0164 0.0343 4145TIP3 H169009 8.091 6.146 8.987 1.3009 3.1760 0.9855 4145TIP3 H269010 8.039 6.222 8.867 0.3542 1.0180 -0.0119 4146TIP3 OH269011 10.040 2.643 9.949 -0.3383 0.9540 -0.5112 4146TIP3 H169012 9.965 2.592 9.918 0.7259 -0.9406 -0.1264 4146TIP3 H269013 10.013 2.734 9.939 -3.5353 0.3947 1.5945 4147TIP3 OH269014 5.902 0.927 9.724 -0.3141 -0.1584 0.5887 4147TIP3 H169015 5.895 0.834 9.747 0.7043 0.2737 2.8795 4147TIP3 H269016 5.815 0.962 9.739 -1.2216 -1.0162 -2.0502 4148TIP3 OH269017 9.723 1.785 13.620 0.2747 0.0455 0.4141 4148TIP3 H169018 9.739 1.734 13.541 1.5221 2.2194 -0.8360 4148TIP3 H269019 9.636 1.823 13.606 0.1151 -0.2799 0.5117 4149TIP3 OH269020 8.897 1.982 12.139 -0.4733 0.1308 -0.4728 4149TIP3 H169021 8.808 2.002 12.110 -0.6068 -0.4823 -0.5183 4149TIP3 H269022 8.886 1.934 12.221 -0.1735 0.2873 -0.3393 4150TIP3 OH269023 10.909 1.259 12.143 0.2405 0.1159 0.7539 4150TIP3 H169024 10.955 1.212 12.212 -0.9923 0.4771 1.8640 4150TIP3 H269025 10.965 1.249 12.066 1.7385 -0.1600 1.8300 4151TIP3 OH269026 7.116 2.048 11.645 0.3501 -0.0086 0.6337 4151TIP3 H169027 7.075 2.125 11.606 0.7525 -0.0657 0.0717 4151TIP3 H269028 7.079 2.042 11.732 0.1835 0.7261 0.6223 4152TIP3 OH269029 9.126 5.064 8.800 -0.2001 -0.0466 -0.5213 4152TIP3 H169030 9.097 5.108 8.720 -0.3008 0.3305 -0.2774 4152TIP3 H269031 9.155 4.978 8.770 -0.7121 -0.0937 -0.8960 4153TIP3 OH269032 9.006 3.128 9.507 -0.0498 0.0033 -0.2121 4153TIP3 H169033 8.930 3.163 9.553 -0.5926 -0.9812 -0.3451 4153TIP3 H269034 9.042 3.062 9.567 -0.1387 -0.5332 -0.7430 4154TIP3 OH269035 7.497 6.846 11.416 0.1364 0.2108 -0.0867 4154TIP3 H169036 7.571 6.803 11.372 0.2974 2.3722 -2.1137 4154TIP3 H269037 7.422 6.828 11.359 -0.2388 0.7600 0.2314 4155TIP3 OH269038 10.541 4.270 12.399 0.4680 0.2558 -0.3009 4155TIP3 H169039 10.452 4.282 12.366 -0.2785 -1.1051 1.1089 4155TIP3 H269040 10.585 4.217 12.332 0.2362 0.8982 -0.9821 4156TIP3 OH269041 9.679 0.388 10.457 0.2626 -0.1546 -0.2293 4156TIP3 H169042 9.712 0.355 10.540 1.0160 1.1211 0.0069 4156TIP3 H269043 9.745 0.361 10.393 -0.2326 -0.9915 -0.3937 4157TIP3 OH269044 9.318 1.537 9.539 0.2497 -0.0797 -0.0207 4157TIP3 H169045 9.283 1.455 9.504 -1.6318 1.1862 -1.3137 4157TIP3 H269046 9.343 1.588 9.461 -0.0760 1.1724 0.6638 4158TIP3 OH269047 3.441 1.440 10.132 0.2757 -0.3025 0.3992 4158TIP3 H169048 3.409 1.352 10.114 0.3790 -0.2542 -0.0499 4158TIP3 H269049 3.521 1.427 10.183 1.0820 -0.5403 -0.8617 4159TIP3 OH269050 2.098 11.489 8.980 -0.2917 -0.0088 0.4744 4159TIP3 H169051 2.075 11.408 9.026 0.2743 -0.5860 -0.2297 4159TIP3 H269052 2.021 11.508 8.927 -0.3350 -0.2216 0.4579 4160TIP3 OH269053 7.687 11.341 1.509 0.3254 0.2305 -0.1427 4160TIP3 H169054 7.604 11.388 1.515 -0.2904 -0.7162 -0.9222 4160TIP3 H269055 7.687 11.283 1.585 0.8577 1.1036 0.5424 4161TIP3 OH269056 10.868 0.846 9.782 -0.4906 0.5465 -0.3737 4161TIP3 H169057 10.909 0.845 9.868 -0.1577 -3.1588 -0.4209 4161TIP3 H269058 10.812 0.925 9.783 1.6908 2.2272 2.0416 4162TIP3 OH269059 6.139 4.079 2.552 -0.6004 0.2489 -0.1416 4162TIP3 H169060 6.043 4.077 2.546 -0.5382 -0.4082 -1.1033 4162TIP3 H269061 6.167 3.991 2.529 0.2877 0.7321 -0.9959 4163TIP3 OH269062 0.427 1.340 4.096 -0.6874 0.4450 -0.0835 4163TIP3 H169063 0.408 1.374 4.009 0.3717 0.1942 -0.4245 4163TIP3 H269064 0.511 1.296 4.087 -1.4593 -1.2545 0.6345 4164TIP3 OH269065 9.080 0.874 0.144 0.3237 0.4873 -0.1326 4164TIP3 H169066 9.129 0.828 0.076 -1.3727 1.0192 -1.7899 4164TIP3 H269067 9.025 0.936 0.096 -1.1784 0.6729 1.7117 4165TIP3 OH269068 4.890 6.642 0.191 -0.0023 -0.5364 0.0525 4165TIP3 H169069 4.844 6.559 0.179 -2.0163 0.7977 -2.3937 4165TIP3 H269070 4.821 6.706 0.208 1.2082 1.0354 -0.6888 4166TIP3 OH269071 9.097 10.104 9.982 -0.3183 -0.6498 0.1202 4166TIP3 H169072 9.044 10.025 9.970 -0.1333 -1.1089 2.0420 4166TIP3 H269073 9.174 10.089 9.927 -0.1599 -1.9521 0.6493 4167TIP3 OH269074 0.848 8.776 9.279 -0.0423 0.4371 0.0149 4167TIP3 H169075 0.930 8.819 9.302 0.0738 1.1469 -1.5928 4167TIP3 H269076 0.873 8.707 9.217 -0.6263 0.6256 -0.4533 4168TIP3 OH269077 0.826 1.867 9.825 0.0304 -0.2119 -0.3002 4168TIP3 H169078 0.864 1.783 9.796 1.0760 0.2206 -0.2182 4168TIP3 H269079 0.736 1.865 9.791 0.4543 -0.7962 -1.4681 4169TIP3 OH269080 0.356 8.264 0.560 -0.8247 -0.5164 0.5255 4169TIP3 H169081 0.439 8.244 0.602 -1.3909 0.2936 2.1209 4169TIP3 H269082 0.378 8.276 0.468 0.6516 -1.2939 0.7448 4170TIP3 OH269083 0.188 1.751 0.925 0.1587 0.2906 0.5703 4170TIP3 H169084 0.257 1.689 0.947 1.4077 0.9386 -1.3037 4170TIP3 H269085 0.111 1.695 0.910 1.5481 -1.1040 -2.3736 4171TIP3 OH269086 4.649 5.279 13.099 -0.0702 -0.0748 0.0649 4171TIP3 H169087 4.613 5.359 13.136 -1.8919 -0.1248 -1.4588 4171TIP3 H269088 4.711 5.248 13.165 1.8925 3.3530 0.0709 4172TIP3 OH269089 8.743 2.256 10.861 0.4711 -0.1576 -0.5091 4172TIP3 H169090 8.689 2.178 10.876 1.4359 -1.2996 -2.6554 4172TIP3 H269091 8.818 2.244 10.919 1.2877 -1.5402 -1.8256 4173TIP3 OH269092 6.716 5.029 9.826 0.1246 0.3122 0.5009 4173TIP3 H169093 6.761 5.064 9.903 -0.1523 0.1877 0.7211 4173TIP3 H269094 6.725 5.098 9.760 2.3095 -0.4955 -0.0938 4174TIP3 OH269095 11.490 4.757 11.522 -0.2392 -0.0843 -0.6001 4174TIP3 H169096 11.420 4.764 11.586 0.1735 0.1768 -0.1694 4174TIP3 H269097 11.449 4.717 11.445 -1.0648 0.8864 -0.6731 4175TIP3 OH269098 1.256 11.373 12.003 0.4024 -0.5023 -0.4167 4175TIP3 H169099 1.232 11.442 12.066 1.1489 -0.0205 -0.6527 4175TIP3 H269100 1.315 11.316 12.052 -1.3633 -1.8574 0.2565 4176TIP3 OH269101 8.101 1.333 8.522 -0.4562 0.5413 -0.5279 4176TIP3 H169102 8.053 1.406 8.482 -0.7757 1.8637 2.0873 4176TIP3 H269103 8.034 1.270 8.546 -0.3474 0.1494 -1.2126 4177TIP3 OH269104 1.784 2.512 10.489 0.1436 0.5285 -0.4269 4177TIP3 H169105 1.765 2.538 10.579 -2.1578 -0.7553 -0.4616 4177TIP3 H269106 1.814 2.593 10.446 1.5512 1.1041 1.4936 4178TIP3 OH269107 0.227 4.937 9.830 -0.3685 0.0278 -0.5359 4178TIP3 H169108 0.249 4.956 9.739 1.6308 -1.0158 -0.3249 4178TIP3 H269109 0.146 4.985 9.845 0.1393 1.6091 -2.3677 4179TIP3 OH269110 7.628 8.543 12.458 -0.1931 -0.2102 -0.0958 4179TIP3 H169111 7.573 8.545 12.536 -1.5251 -2.1524 -0.9283 4179TIP3 H269112 7.716 8.561 12.490 -0.9967 1.0668 1.5339 4180TIP3 OH269113 10.569 9.436 12.130 -0.1504 -0.1009 0.1348 4180TIP3 H169114 10.641 9.497 12.148 -0.2449 0.3961 -1.1311 4180TIP3 H269115 10.585 9.363 12.190 1.4017 0.0109 -0.0960 4181TIP3 OH269116 3.231 5.400 0.608 0.1358 -0.2655 0.0106 4181TIP3 H169117 3.153 5.435 0.651 0.0180 -0.1026 -0.3338 4181TIP3 H269118 3.304 5.431 0.661 -0.1137 -2.3422 1.7275 4182TIP3 OH269119 2.779 4.981 10.070 0.1672 -0.0552 -0.4113 4182TIP3 H169120 2.813 5.012 9.986 2.2016 0.3753 0.5345 4182TIP3 H269121 2.718 5.049 10.098 1.9220 1.4237 -0.0368 4183TIP3 OH269122 8.028 5.947 9.539 -0.2028 0.1078 -0.6474 4183TIP3 H169123 8.063 5.892 9.469 -1.0231 -0.3895 -0.6847 4183TIP3 H269124 7.990 5.884 9.602 0.9534 0.5067 0.4958 4184TIP3 OH269125 2.369 1.345 9.260 0.0343 0.4183 -0.4421 4184TIP3 H169126 2.310 1.335 9.185 -0.2468 -1.0736 -0.0592 4184TIP3 H269127 2.370 1.258 9.301 0.8834 0.9727 0.7621 4185TIP3 OH269128 6.848 5.680 9.021 -0.2821 0.2227 0.3226 4185TIP3 H169129 6.860 5.743 8.950 0.0630 -0.6929 -0.4376 4185TIP3 H269130 6.788 5.614 8.986 0.4846 -0.6402 0.6082 4186TIP3 OH269131 5.776 6.861 9.101 -0.4240 -0.3762 -0.8108 4186TIP3 H169132 5.816 6.917 9.034 0.6904 0.3814 0.4228 4186TIP3 H269133 5.847 6.805 9.131 -0.8342 -0.5237 -0.0880 4187TIP3 OH269134 1.519 4.403 1.455 -0.1561 -0.2532 0.4566 4187TIP3 H169135 1.475 4.395 1.371 -1.7607 0.4985 1.1867 4187TIP3 H269136 1.607 4.434 1.433 -0.8287 0.7702 -0.9053 4188TIP3 OH269137 1.142 5.066 9.123 -0.0204 -0.3158 -0.2353 4188TIP3 H169138 1.073 5.023 9.173 0.0988 2.3782 2.5088 4188TIP3 H269139 1.102 5.148 9.093 0.8917 -0.4600 -2.0046 4189TIP3 OH269140 7.931 11.564 10.039 -0.4201 -0.0736 0.0164 4189TIP3 H169141 7.957 11.633 9.978 0.4691 -1.0566 -0.7716 4189TIP3 H269142 7.839 11.582 10.059 -0.7171 0.3275 -1.5661 4190TIP3 OH269143 9.602 4.514 1.491 0.2133 -0.4629 0.8090 4190TIP3 H169144 9.513 4.513 1.526 0.2747 -0.6388 0.9577 4190TIP3 H269145 9.602 4.445 1.424 0.3595 -0.7460 1.1044 4191TIP3 OH269146 9.056 2.656 2.559 -0.1404 -0.3240 -0.2371 4191TIP3 H169147 9.117 2.694 2.622 0.4073 -1.7841 0.1584 4191TIP3 H269148 8.970 2.691 2.586 -0.0022 -1.3016 1.6972 4192TIP3 OH269149 0.112 1.036 12.413 -0.0940 -0.0237 -0.0177 4192TIP3 H169150 0.163 1.047 12.493 0.5562 -1.6711 -0.1559 4192TIP3 H269151 0.047 0.970 12.435 -1.3936 1.1485 -0.2203 4193TIP3 OH269152 7.431 9.754 9.688 0.1466 0.0635 -0.3136 4193TIP3 H169153 7.461 9.771 9.777 1.7235 -0.3105 -0.7387 4193TIP3 H269154 7.487 9.808 9.633 -1.0803 0.6040 -1.0778 4194TIP3 OH269155 10.172 2.344 1.816 -0.1245 0.4569 -0.1961 4194TIP3 H169156 10.153 2.425 1.864 1.8807 0.1079 1.3147 4194TIP3 H269157 10.088 2.297 1.815 -0.7545 1.4916 1.0232 4195TIP3 OH269158 11.188 5.650 9.827 -0.0797 0.1952 -0.0873 4195TIP3 H169159 11.182 5.561 9.862 -2.0818 0.9120 1.5343 4195TIP3 H269160 11.147 5.645 9.740 -0.0898 -0.4607 -0.0475 4196TIP3 OH269161 10.028 1.408 12.991 0.0689 0.1333 0.3884 4196TIP3 H169162 10.021 1.500 12.965 1.6517 0.5081 1.2182 4196TIP3 H269163 10.076 1.409 13.074 -3.0250 -1.1739 2.3920 4197TIP3 OH269164 6.264 2.562 10.540 0.3744 0.5208 0.3891 4197TIP3 H169165 6.185 2.617 10.537 0.3308 0.4145 -1.9519 4197TIP3 H269166 6.272 2.538 10.632 -0.4287 3.2535 1.2926 4198TIP3 OH269167 3.281 2.260 9.805 -0.3391 0.2433 0.5630 4198TIP3 H169168 3.232 2.310 9.871 -0.3826 0.9580 0.0088 4198TIP3 H269169 3.370 2.257 9.839 -0.2580 1.0212 0.4387 4199TIP3 OH269170 4.836 7.988 11.568 -0.1400 -0.8636 0.0041 4199TIP3 H169171 4.889 7.961 11.642 -0.0381 -0.7623 -0.0323 4199TIP3 H269172 4.746 7.972 11.596 -0.0379 -2.3171 -0.4388 4200TIP3 OH269173 10.397 7.181 0.915 0.1751 0.4277 -0.0903 4200TIP3 H169174 10.491 7.191 0.929 0.0426 2.3923 -0.2677 4200TIP3 H269175 10.361 7.269 0.930 -1.5834 -0.1902 -0.3993 4201TIP3 OH269176 5.353 9.715 12.376 0.0979 -0.5263 0.3022 4201TIP3 H169177 5.354 9.808 12.399 0.6651 -0.2624 -0.7323 4201TIP3 H269178 5.316 9.713 12.288 0.8473 -1.1927 -0.0079 4202TIP3 OH269179 8.856 2.080 12.634 -0.0681 0.1602 -0.2677 4202TIP3 H169180 8.871 2.138 12.559 -1.6774 -0.4811 -1.1260 4202TIP3 H269181 8.796 2.129 12.690 0.2753 0.1919 0.0787 4203TIP3 OH269182 11.512 4.286 8.615 0.3889 -0.0393 0.6738 4203TIP3 H169183 11.602 4.316 8.621 -0.1076 1.3001 2.0193 4203TIP3 H269184 11.459 4.365 8.629 -0.9893 -1.0101 1.1511 4204TIP3 OH269185 9.874 4.898 0.199 0.3430 -0.5597 -0.3950 4204TIP3 H169186 9.892 4.894 0.293 2.8637 0.6651 -0.7519 4204TIP3 H269187 9.920 4.822 0.162 -0.9473 -1.2544 -0.6450 4205TIP3 OH269188 8.313 3.055 9.651 0.2680 0.1316 -0.2562 4205TIP3 H169189 8.271 3.001 9.717 1.1262 -0.0949 0.1128 4205TIP3 H269190 8.380 3.104 9.698 0.0253 0.9372 -0.7237 4206TIP3 OH269191 1.477 3.716 1.664 -0.1623 0.3163 0.2634 4206TIP3 H169192 1.520 3.633 1.644 -1.0870 -0.0510 -0.2980 4206TIP3 H269193 1.548 3.779 1.671 0.6004 -0.5927 1.1104 4207TIP3 OH269194 8.153 11.425 13.069 -0.3484 -0.0505 -0.0881 4207TIP3 H169195 8.125 11.413 13.159 -1.0655 -1.2505 -0.4583 4207TIP3 H269196 8.192 11.513 13.068 0.4277 -0.3412 1.5634 4208TIP3 OH269197 0.419 9.392 10.558 0.2755 0.4234 0.2541 4208TIP3 H169198 0.480 9.323 10.583 0.9388 0.4028 -1.3114 4208TIP3 H269199 0.452 9.470 10.603 0.1500 -0.0355 1.1648 4209TIP3 OH269200 7.946 1.243 8.792 0.5788 0.1774 0.1837 4209TIP3 H169201 8.001 1.173 8.758 0.8450 0.1486 0.6612 4209TIP3 H269202 7.885 1.263 8.721 1.6731 0.7076 -0.6433 4210TIP3 OH269203 9.647 5.195 9.634 0.4912 -0.3838 -0.0021 4210TIP3 H169204 9.606 5.243 9.562 0.0696 -2.5450 -1.2846 4210TIP3 H269205 9.719 5.251 9.661 -0.7281 1.5543 -0.5311 4211TIP3 OH269206 9.740 7.516 1.865 0.1569 -0.5275 -0.4075 4211TIP3 H169207 9.725 7.515 1.959 2.5502 -1.3658 0.0296 4211TIP3 H269208 9.703 7.433 1.834 -0.4641 -0.3346 -0.2069 4212TIP3 OH269209 6.720 2.892 0.450 0.3578 0.4755 -0.0867 4212TIP3 H169210 6.780 2.913 0.378 -0.3362 0.6355 -0.6325 4212TIP3 H269211 6.640 2.864 0.407 0.3695 -0.7343 0.6428 4213TIP3 OH269212 5.462 6.559 9.465 -0.4401 0.0449 -0.5260 4213TIP3 H169213 5.468 6.472 9.503 0.8241 0.2131 -0.2925 4213TIP3 H269214 5.552 6.582 9.443 -0.8055 1.1133 -0.9876 4214TIP3 OH269215 1.222 5.641 9.955 0.3359 0.2099 0.3877 4214TIP3 H169216 1.184 5.652 10.042 0.7877 -1.3801 0.8173 4214TIP3 H269217 1.173 5.701 9.899 -0.1172 1.0731 1.6882 4215TIP3 OH269218 10.522 5.806 12.023 0.6180 0.2816 -0.3614 4215TIP3 H169219 10.599 5.799 12.078 -0.1468 -0.9028 0.6178 4215TIP3 H269220 10.452 5.766 12.075 -0.4824 0.6080 -1.5403 4216TIP3 OH269221 10.981 4.115 9.686 0.2042 -0.1293 0.5962 4216TIP3 H169222 10.930 4.186 9.726 0.7668 0.6366 -0.0101 4216TIP3 H269223 11.064 4.115 9.733 0.4096 -0.0177 0.2414 4217TIP3 OH269224 6.405 5.779 11.622 0.1641 0.0408 0.1075 4217TIP3 H169225 6.458 5.711 11.581 0.0266 -0.5755 0.9171 4217TIP3 H269226 6.447 5.861 11.596 -0.6873 -0.2263 -2.3228 4218TIP3 OH269227 0.394 2.340 0.775 -0.0457 -0.2807 0.1834 4218TIP3 H169228 0.382 2.432 0.751 0.3168 0.2924 2.0777 4218TIP3 H269229 0.486 2.333 0.800 -0.0921 -1.1490 0.1378 4219TIP3 OH269230 3.702 11.079 10.687 -0.1904 0.2250 0.2455 4219TIP3 H169231 3.607 11.089 10.682 -0.2741 0.2628 1.6715 4219TIP3 H269232 3.717 10.985 10.675 -0.5214 0.0238 1.3159 4220TIP3 OH269233 7.373 4.848 10.261 0.5890 0.3550 0.6128 4220TIP3 H169234 7.286 4.851 10.300 0.7433 -0.9105 1.1189 4220TIP3 H269235 7.364 4.790 10.185 0.6199 1.6220 -0.3910 4221TIP3 OH269236 2.779 3.707 11.514 -0.8617 0.3713 -0.5078 4221TIP3 H169237 2.746 3.747 11.434 0.4012 -0.3568 -1.4174 4221TIP3 H269238 2.794 3.615 11.491 1.2951 0.5415 -0.0387 4222TIP3 OH269239 11.198 7.845 9.860 -0.3694 -0.2240 0.3597 4222TIP3 H169240 11.237 7.771 9.907 0.0187 -0.0713 0.2843 4222TIP3 H269241 11.113 7.858 9.903 -1.5804 -2.2876 -1.2319 4223TIP3 OH269242 4.185 4.470 2.077 -0.3477 -0.2575 0.4719 4223TIP3 H169243 4.228 4.553 2.057 0.6644 -0.6215 1.0812 4223TIP3 H269244 4.213 4.449 2.166 -0.8788 -1.0801 0.4578 4224TIP3 OH269245 10.700 0.995 10.559 0.4238 0.2255 -0.7566 4224TIP3 H169246 10.611 1.026 10.573 0.2556 -0.5566 0.0050 4224TIP3 H269247 10.718 0.939 10.634 1.0982 -0.6207 -1.5206 4225TIP3 OH269248 7.087 3.556 9.919 0.1928 -0.5383 -0.0672 4225TIP3 H169249 7.031 3.591 9.850 -0.5490 2.0793 1.7151 4225TIP3 H269250 7.027 3.530 9.989 1.0771 0.4510 1.0952 4226TIP3 OH269251 0.372 5.787 11.616 0.4478 0.5068 0.6434 4226TIP3 H169252 0.360 5.849 11.544 -1.5133 1.5984 1.8218 4226TIP3 H269253 0.421 5.836 11.682 -0.6338 0.6725 1.3561 4227TIP3 OH269254 6.177 7.553 1.506 -0.6447 -0.8104 -0.2643 4227TIP3 H169255 6.103 7.541 1.566 -0.9870 -0.9546 -0.7119 4227TIP3 H269256 6.137 7.558 1.419 -0.2013 -0.0441 -0.4305 4228TIP3 OH269257 8.430 6.334 10.657 0.0846 0.1056 -0.3647 4228TIP3 H169258 8.442 6.428 10.645 0.0265 -0.1837 -3.3524 4228TIP3 H269259 8.518 6.297 10.646 -0.3880 -0.4230 -2.9174 4229TIP3 OH269260 0.039 4.799 10.300 0.3976 -0.0860 0.4006 4229TIP3 H169261 -0.031 4.754 10.253 0.8569 -0.7329 0.3149 4229TIP3 H269262 0.051 4.881 10.253 -0.0171 -0.1587 0.1641 4230TIP3 OH269263 10.310 7.122 11.672 -0.0884 0.0892 -0.2259 4230TIP3 H169264 10.258 7.080 11.741 -1.2438 -0.9539 -1.6941 4230TIP3 H269265 10.249 7.138 11.601 1.0771 1.1802 -1.0317 4231TIP3 OH269266 1.470 5.857 9.984 0.1053 0.3762 -0.2703 4231TIP3 H169267 1.427 5.893 10.061 0.1457 -0.2278 0.0397 4231TIP3 H269268 1.431 5.770 9.973 0.4315 0.2748 -0.6590 4232TIP3 OH269269 9.350 6.536 1.953 0.0811 0.5689 -0.2647 4232TIP3 H169270 9.326 6.617 1.998 1.3062 2.1091 -2.1916 4232TIP3 H269271 9.401 6.565 1.877 1.8915 -2.0976 -0.2239 4233TIP3 OH269272 8.950 7.765 2.801 0.5583 -0.3844 0.1833 4233TIP3 H169273 8.999 7.807 2.872 -1.4914 -0.6107 1.8319 4233TIP3 H269274 8.871 7.818 2.791 1.1884 0.2016 -2.6817 4234TIP3 OH269275 9.869 6.553 11.488 -0.2671 0.0344 -0.0728 4234TIP3 H169276 9.848 6.511 11.572 0.5875 -0.4720 -0.0980 4234TIP3 H269277 9.873 6.480 11.426 -1.2241 0.4415 -0.6404 4235TIP3 OH269278 1.819 7.020 9.564 0.3491 -0.2118 -0.0961 4235TIP3 H169279 1.764 7.017 9.642 -0.5410 -1.6982 -0.7510 4235TIP3 H269280 1.905 6.988 9.594 -0.3870 -2.2125 -0.0164 4236TIP3 OH269281 9.906 0.950 13.164 -0.0991 -0.2237 -0.4931 4236TIP3 H169282 9.955 0.938 13.246 -0.5658 -2.2829 -0.4561 4236TIP3 H269283 9.875 1.040 13.167 2.0990 0.5628 0.3503 4237TIP3 OH269284 6.152 2.843 12.676 0.3354 -0.3064 0.4074 4237TIP3 H169285 6.116 2.920 12.719 2.1199 1.9500 -1.8710 4237TIP3 H269286 6.231 2.822 12.726 0.6526 0.2847 0.1581 4238TIP3 OH269287 6.737 0.752 12.488 0.3830 -0.0994 0.0510 4238TIP3 H169288 6.749 0.846 12.478 -2.0380 0.2703 -0.0646 4238TIP3 H269289 6.825 0.717 12.496 1.4202 2.0166 -1.2114 4239TIP3 OH269290 7.120 8.383 8.993 0.0021 0.1576 -0.1788 4239TIP3 H169291 7.121 8.389 8.898 -1.6153 0.9536 -0.1770 4239TIP3 H269292 7.102 8.291 9.011 -1.4143 0.2977 -0.7094 4240TIP3 OH269293 7.825 1.601 9.040 -0.1006 -0.0125 0.4338 4240TIP3 H169294 7.754 1.644 9.087 0.2237 0.4917 0.4823 4240TIP3 H269295 7.861 1.670 8.984 2.4452 0.7508 2.7537 4241TIP3 OH269296 9.914 5.518 9.323 -0.0505 -0.0918 0.0817 4241TIP3 H169297 9.820 5.506 9.338 0.0055 -0.7723 -0.0549 4241TIP3 H269298 9.921 5.546 9.232 -0.1609 0.5694 0.2764 4242TIP3 OH269299 6.798 8.723 11.260 0.2965 -0.3371 -0.3587 4242TIP3 H169300 6.755 8.683 11.335 -0.8615 -0.6576 -1.1626 4242TIP3 H269301 6.883 8.679 11.255 -0.8702 -2.6450 -1.1138 4243TIP3 OH269302 0.105 4.144 13.390 0.0117 0.4070 -0.2084 4243TIP3 H169303 0.077 4.066 13.439 -0.3963 0.6058 -0.1199 4243TIP3 H269304 0.167 4.110 13.326 -3.0702 -0.7008 -2.9030 4244TIP3 OH269305 4.364 5.405 12.916 0.5636 0.9669 -0.0390 4244TIP3 H169306 4.277 5.440 12.931 0.7372 1.4621 -0.1783 4244TIP3 H269307 4.380 5.419 12.822 0.0641 -0.7835 -0.4230 4245TIP3 OH269308 11.162 10.294 9.899 -0.1381 0.2625 -0.7972 4245TIP3 H169309 11.099 10.269 9.967 0.4185 0.9009 -0.0389 4245TIP3 H269310 11.117 10.361 9.847 -1.6103 -2.0680 -2.7817 4246TIP3 OH269311 10.311 3.120 11.785 0.1716 -0.9631 -0.0276 4246TIP3 H169312 10.232 3.116 11.730 -0.7771 -0.9524 1.2882 4246TIP3 H269313 10.296 3.193 11.844 1.5017 -0.5176 -0.2104 4247TIP3 OH269314 6.720 6.417 10.421 -0.1377 0.4278 0.3269 4247TIP3 H169315 6.686 6.505 10.437 -0.4498 0.4276 -0.3287 4247TIP3 H269316 6.652 6.374 10.369 -0.0866 -0.2774 0.8327 4248TIP3 OH269317 5.106 2.244 10.823 -0.2220 -0.1185 -0.0000 4248TIP3 H169318 5.165 2.189 10.772 -2.3393 -1.5060 -1.1001 4248TIP3 H269319 5.021 2.202 10.816 -2.3485 3.8823 -1.9822 4249TIP3 OH269320 2.840 5.534 13.301 0.2322 -0.0009 -0.0387 4249TIP3 H169321 2.892 5.561 13.226 0.3739 -0.2552 -0.0323 4249TIP3 H269322 2.756 5.577 13.288 0.3287 0.1308 -0.2300 4250TIP3 OH269323 5.341 0.371 9.813 0.5953 -0.7472 -0.3580 4250TIP3 H169324 5.310 0.288 9.777 1.0577 -0.5438 -1.2466 4250TIP3 H269325 5.270 0.399 9.871 1.3714 -2.8629 1.7892 4251TIP3 OH269326 0.075 5.193 13.354 -0.8920 0.5672 -0.0315 4251TIP3 H169327 0.151 5.198 13.412 0.7556 2.0747 -2.1313 4251TIP3 H269328 0.027 5.274 13.370 0.6445 1.9892 -1.9575 4252TIP3 OH269329 8.669 2.438 2.482 0.0847 -0.0386 0.4954 4252TIP3 H169330 8.639 2.471 2.567 -0.5014 -0.5633 0.4968 4252TIP3 H269331 8.618 2.486 2.417 -0.0712 -0.2434 0.4667 4253TIP3 OH269332 10.160 3.629 11.175 0.3750 -0.1932 0.1958 4253TIP3 H169333 10.064 3.625 11.184 0.0880 3.0347 -0.0746 4253TIP3 H269334 10.192 3.559 11.231 -2.1207 -0.8263 0.9809 4254TIP3 OH269335 9.531 4.019 11.541 -0.0927 0.0510 0.0110 4254TIP3 H169336 9.446 4.042 11.501 -1.0421 0.3785 2.0849 4254TIP3 H269337 9.509 3.954 11.607 1.2627 0.2758 0.7166 4255TIP3 OH269338 8.615 6.282 9.633 0.0436 -0.5573 0.0016 4255TIP3 H169339 8.601 6.279 9.728 -1.0879 1.0678 -0.0677 4255TIP3 H269340 8.661 6.365 9.619 -0.3960 -0.4627 -0.9236 4256TIP3 OH269341 4.812 0.361 3.572 0.0735 -0.2459 -0.5193 4256TIP3 H169342 4.877 0.294 3.593 -1.1050 -1.0169 0.8428 4256TIP3 H269343 4.750 0.316 3.514 -0.2258 -0.0751 -0.3327 4257TIP3 OH269344 6.598 9.745 0.814 -0.1227 -0.0588 -0.5769 4257TIP3 H169345 6.658 9.775 0.883 -1.0057 0.8016 -0.1620 4257TIP3 H269346 6.532 9.693 0.860 -1.0475 1.0044 -0.6659 4258TIP3 OH269347 9.990 6.382 10.763 -0.1849 -0.1700 0.0777 4258TIP3 H169348 10.043 6.462 10.765 1.1977 -1.0622 0.5651 4258TIP3 H269349 10.000 6.344 10.850 1.1795 -2.1076 -0.8495 4259TIP3 OH269350 5.188 7.549 0.694 0.2214 0.8513 0.1991 4259TIP3 H169351 5.283 7.538 0.686 0.3433 -0.6210 2.6737 4259TIP3 H269352 5.177 7.641 0.716 1.0028 1.1857 -0.7237 4260TIP3 OH269353 11.470 6.121 10.461 -0.1056 -0.3706 -0.6194 4260TIP3 H169354 11.482 6.122 10.556 0.6030 -3.7127 -0.5730 4260TIP3 H269355 11.473 6.214 10.436 1.0831 0.5387 2.4231 4261TIP3 OH269356 6.764 9.432 8.794 0.4915 0.6969 0.0227 4261TIP3 H169357 6.737 9.390 8.876 -0.2019 -2.5907 -1.7114 4261TIP3 H269358 6.841 9.382 8.767 -0.1769 0.7165 -2.0390 4262TIP3 OH269359 2.660 3.134 10.016 -0.0418 0.5452 -0.3540 4262TIP3 H169360 2.575 3.105 10.048 1.1773 -0.6449 2.0415 4262TIP3 H269361 2.641 3.177 9.932 -2.9194 0.0321 -0.0494 4263TIP3 OH269362 6.023 0.817 13.476 -0.1464 -0.0122 0.1202 4263TIP3 H169363 6.106 0.779 13.507 -0.6603 -0.3631 1.0992 4263TIP3 H269364 5.977 0.743 13.436 0.8292 0.5753 -2.3111 4264TIP3 OH269365 7.900 4.022 10.770 -0.4195 0.2552 0.5514 4264TIP3 H169366 7.815 4.041 10.807 -0.5517 0.9226 -0.0637 4264TIP3 H269367 7.881 3.971 10.690 -0.2472 0.4359 0.3936 4265TIP3 OH269368 7.522 5.994 8.637 0.1782 -0.6758 0.2853 4265TIP3 H169369 7.554 6.022 8.722 -0.7171 -1.6711 0.9671 4265TIP3 H269370 7.486 5.907 8.651 -2.1966 0.0786 -0.5538 4266TIP3 OH269371 8.484 5.862 13.296 0.3505 0.9913 0.1968 4266TIP3 H169372 8.467 5.859 13.390 0.3093 -1.3337 0.1832 4266TIP3 H269373 8.575 5.834 13.287 0.4284 1.4195 -0.4501 4267TIP3 OH269374 7.491 9.911 12.452 -0.0329 0.6763 0.7101 4267TIP3 H169375 7.448 9.962 12.521 -2.1057 -0.1273 0.1012 4267TIP3 H269376 7.530 9.836 12.498 -0.4752 0.7098 1.1460 4268TIP3 OH269377 8.301 1.687 10.635 0.0457 -0.0074 -0.0913 4268TIP3 H169378 8.345 1.749 10.576 -1.7960 0.5472 -0.9663 4268TIP3 H269379 8.313 1.602 10.593 -1.8413 0.4585 -1.7577 4269TIP3 OH269380 8.692 8.730 10.985 0.3749 -0.1292 -0.2548 4269TIP3 H169381 8.708 8.636 10.987 -0.5748 -0.2921 0.5220 4269TIP3 H269382 8.668 8.749 10.894 -0.3847 -0.8190 -0.2071 4270TIP3 OH269383 8.188 5.194 4.154 -0.5437 0.4913 -0.1796 4270TIP3 H169384 8.218 5.229 4.238 -0.8364 -1.0216 0.5906 4270TIP3 H269385 8.231 5.249 4.088 3.3980 -1.0974 0.8408 4271TIP3 OH269386 0.288 11.069 9.147 -0.1819 -0.2775 0.2932 4271TIP3 H169387 0.233 11.009 9.097 0.1889 0.0145 -0.4770 4271TIP3 H269388 0.229 11.138 9.176 -0.7279 -1.2525 1.6342 4272TIP3 OH269389 7.559 8.736 9.518 -0.0051 -0.4454 0.3446 4272TIP3 H169390 7.467 8.763 9.525 -0.2940 -0.8374 -1.5712 4272TIP3 H269391 7.560 8.647 9.553 -0.4178 -0.5639 0.0620 4273TIP3 OH269392 10.308 1.683 11.883 0.0485 0.0002 -0.6709 4273TIP3 H169393 10.329 1.702 11.974 -1.4103 -2.7724 0.3586 4273TIP3 H269394 10.380 1.627 11.853 -0.4373 -0.6848 -0.5752 4274TIP3 OH269395 8.861 0.535 11.822 -0.6344 0.2360 0.2822 4274TIP3 H169396 8.956 0.538 11.808 -0.3545 -1.1635 1.5908 4274TIP3 H269397 8.827 0.488 11.746 -0.4272 1.5416 -0.6566 4275TIP3 OH269398 9.275 3.942 10.215 0.1949 -0.2025 0.3030 4275TIP3 H169399 9.318 3.889 10.149 0.8043 0.8764 -0.1863 4275TIP3 H269400 9.206 3.988 10.168 -1.5386 -1.8651 1.0631 4276TIP3 OH269401 5.432 11.209 2.291 0.3843 0.0194 0.7236 4276TIP3 H169402 5.463 11.290 2.251 1.2863 -1.4388 -1.7439 4276TIP3 H269403 5.337 11.217 2.291 0.2495 -0.2913 -2.8142 4277TIP3 OH269404 8.995 7.798 8.078 0.0550 0.2297 0.2506 4277TIP3 H169405 8.989 7.706 8.050 -2.3412 0.9512 -2.0216 4277TIP3 H269406 8.943 7.801 8.158 0.8340 -0.5185 0.8066 4278TIP3 OH269407 10.819 1.690 10.715 -0.5468 0.1717 -0.2140 4278TIP3 H169408 10.731 1.701 10.751 -0.0355 2.5259 0.5092 4278TIP3 H269409 10.858 1.621 10.769 -1.3556 0.3974 0.7024 4279TIP3 OH269410 9.630 2.159 9.852 -0.0592 0.1240 -0.3640 4279TIP3 H169411 9.646 2.177 9.944 -3.5542 -0.5671 0.5477 4279TIP3 H269412 9.593 2.071 9.851 1.2142 -0.4673 -2.6443 4280TIP3 OH269413 5.330 9.494 12.530 0.1830 -0.4797 -0.5235 4280TIP3 H169414 5.333 9.577 12.484 0.0057 0.6749 1.4213 4280TIP3 H269415 5.242 9.490 12.568 0.7878 -0.6249 0.9459 4281TIP3 OH269416 7.251 5.552 9.823 0.2956 -0.8820 -0.2876 4281TIP3 H169417 7.281 5.606 9.896 -2.4737 -0.5133 0.7047 4281TIP3 H269418 7.226 5.614 9.755 0.7892 -1.1188 -0.6891 4282TIP3 OH269419 5.610 9.582 1.054 0.2050 0.0123 0.0769 4282TIP3 H169420 5.627 9.531 1.133 -2.1492 1.3883 1.5890 4282TIP3 H269421 5.549 9.529 1.003 -0.3517 0.2303 0.4979 4283TIP3 OH269422 10.945 11.592 12.455 0.1905 0.3433 0.4164 4283TIP3 H169423 11.034 11.614 12.426 -0.0101 0.6116 -0.0000 4283TIP3 H269424 10.888 11.652 12.406 -0.5116 -1.9859 -1.8494 4284TIP3 OH269425 7.643 4.236 11.699 -0.2893 0.4869 -0.0492 4284TIP3 H169426 7.667 4.282 11.779 0.9511 -0.5089 0.1766 4284TIP3 H269427 7.714 4.174 11.684 -1.5731 -0.8955 -0.7158 4285TIP3 OH269428 1.961 0.857 11.917 -0.3219 -0.1725 0.1496 4285TIP3 H169429 2.015 0.909 11.976 0.7086 -0.9446 -0.0704 4285TIP3 H269430 2.015 0.849 11.838 0.1584 -2.6703 0.6564 4286TIP3 OH269431 1.335 8.033 2.972 0.1335 -0.4735 1.2436 4286TIP3 H169432 1.408 8.043 3.033 0.6246 -0.1959 0.6275 4286TIP3 H269433 1.283 8.112 2.983 0.3437 -0.3216 1.1401 4287TIP3 OH269434 1.611 4.380 3.537 0.1788 0.2886 -0.6578 4287TIP3 H169435 1.578 4.378 3.448 0.0397 -0.0364 -0.5990 4287TIP3 H269436 1.539 4.346 3.590 1.1847 -2.0640 -0.7005 4288TIP3 OH269437 6.847 2.213 10.044 0.2386 0.2696 0.0376 4288TIP3 H169438 6.868 2.253 9.960 -2.3810 2.1954 0.1703 4288TIP3 H269439 6.836 2.286 10.104 -1.2284 -0.8313 1.2007 4289TIP3 OH269440 7.284 9.360 9.559 0.1845 -0.4727 -0.0459 4289TIP3 H169441 7.242 9.285 9.601 -0.9332 0.3405 0.3225 4289TIP3 H269442 7.354 9.385 9.620 -1.4288 0.7095 1.4434 4290TIP3 OH269443 8.423 9.439 10.649 0.4268 0.1703 0.6189 4290TIP3 H169444 8.506 9.398 10.675 -0.4209 -3.3308 -1.5191 4290TIP3 H269445 8.356 9.392 10.699 -0.5998 -1.2622 -1.9294 4291TIP3 OH269446 9.751 1.953 9.229 0.1686 0.3126 -0.1159 4291TIP3 H169447 9.711 2.005 9.159 -0.3331 1.3199 0.8835 4291TIP3 H269448 9.699 1.974 9.307 1.9948 0.8743 1.0195 4292TIP3 OH269449 6.285 6.403 9.214 0.1520 -0.2346 -0.0554 4292TIP3 H169450 6.292 6.436 9.304 0.3738 -0.2604 -0.0641 4292TIP3 H269451 6.193 6.418 9.191 0.3615 0.8592 -0.2345 4293TIP3 OH269452 3.929 1.552 10.004 -0.4940 0.2111 0.0704 4293TIP3 H169453 3.998 1.517 9.947 -1.2821 -1.7081 0.2297 4293TIP3 H269454 3.856 1.491 9.993 -0.6262 -0.3555 3.2550 4294TIP3 OH269455 6.163 4.362 10.942 -0.6299 0.3542 -0.0723 4294TIP3 H169456 6.157 4.451 10.976 -1.2046 0.2714 0.0574 4294TIP3 H269457 6.086 4.354 10.885 0.4648 0.5991 -1.6478 4295TIP3 OH269458 10.899 5.987 10.653 0.4286 0.1194 -0.1739 4295TIP3 H169459 10.926 6.048 10.722 0.9024 -0.2613 -0.0155 4295TIP3 H269460 10.881 6.044 10.577 3.2713 0.3525 -0.8123 4296TIP3 OH269461 4.529 8.874 13.147 0.2075 -0.3732 0.5026 4296TIP3 H169462 4.495 8.830 13.069 2.3954 -2.3306 0.5437 4296TIP3 H269463 4.500 8.819 13.220 2.8932 -1.8435 0.5638 4297TIP3 OH269464 10.450 4.756 0.472 0.7310 -0.1339 0.5507 4297TIP3 H169465 10.425 4.664 0.461 0.5168 -0.2678 1.9823 4297TIP3 H269466 10.384 4.804 0.421 1.0163 -0.7698 -0.4526 4298TIP3 OH269467 11.467 5.360 8.635 -0.7994 0.1028 -0.2871 4298TIP3 H169468 11.417 5.400 8.564 -2.5580 -0.2336 0.7178 4298TIP3 H269469 11.470 5.427 8.703 0.8143 0.3929 -0.5891 4299TIP3 OH269470 1.294 10.110 9.866 0.3592 0.3272 -0.6326 4299TIP3 H169471 1.237 10.184 9.884 2.3248 1.5547 1.0727 4299TIP3 H269472 1.359 10.144 9.804 1.2382 0.0659 0.1126 4300TIP3 OH269473 0.782 4.106 10.266 -0.0314 -0.1433 0.5322 4300TIP3 H169474 0.876 4.111 10.283 -0.0601 -0.8975 0.9157 4300TIP3 H269475 0.761 4.013 10.267 -1.0438 0.0616 1.8673 4301TIP3 OH269476 10.196 4.497 13.400 0.1585 0.0619 -0.0139 4301TIP3 H169477 10.133 4.471 13.467 1.7160 -2.6517 0.5442 4301TIP3 H269478 10.231 4.581 13.430 -0.2275 -0.3948 1.8077 4302TIP3 OH269479 0.563 4.422 0.149 0.4955 0.1330 -0.3338 4302TIP3 H169480 0.535 4.354 0.089 -0.4093 0.1672 0.0458 4302TIP3 H269481 0.656 4.403 0.165 0.4395 -0.5624 -0.8095 4303TIP3 OH269482 4.155 0.122 0.086 0.4136 0.4981 -0.1449 4303TIP3 H169483 4.098 0.130 0.163 0.3757 0.9660 -0.2160 4303TIP3 H269484 4.240 0.095 0.122 1.0305 2.8333 0.3551 4304TIP3 OH269485 5.508 2.806 9.414 -0.3162 -0.3052 0.1704 4304TIP3 H169486 5.490 2.844 9.500 -2.1917 -0.9574 0.1073 4304TIP3 H269487 5.490 2.712 9.425 -0.2133 -0.4534 -0.8358 4305TIP3 OH269488 2.093 8.267 9.161 -0.7011 0.1493 -0.1849 4305TIP3 H169489 2.073 8.339 9.222 -0.7321 -0.3283 0.3803 4305TIP3 H269490 2.007 8.233 9.136 -0.6622 -0.6661 0.7424 4306TIP3 OH269491 5.858 2.721 12.208 -0.1529 -0.1132 -0.4373 4306TIP3 H169492 5.820 2.677 12.132 -1.2585 -2.5153 1.3694 4306TIP3 H269493 5.785 2.769 12.247 0.2161 0.4546 -0.4368 4307TIP3 OH269494 5.739 0.694 9.268 0.2764 -0.3863 -0.1664 4307TIP3 H169495 5.748 0.787 9.248 -1.0082 -0.2080 0.0368 4307TIP3 H269496 5.707 0.655 9.187 -1.0951 -0.3152 0.3253 4308TIP3 OH269497 6.119 2.090 12.065 0.2622 0.1019 0.1664 4308TIP3 H169498 6.183 2.159 12.047 2.0887 -0.7573 2.7562 4308TIP3 H269499 6.080 2.071 11.980 1.1248 2.8842 -0.9939 4309TIP3 OH269500 10.952 8.756 12.935 0.2403 0.1477 -0.6112 4309TIP3 H169501 10.887 8.746 12.865 -0.6106 -0.4880 0.2423 4309TIP3 H269502 11.018 8.814 12.898 0.2699 -0.8927 -2.2656 4310TIP3 OH269503 0.694 7.157 11.110 0.1645 0.6276 0.8963 4310TIP3 H169504 0.777 7.139 11.066 -1.1018 -1.5182 -0.8264 4310TIP3 H269505 0.684 7.087 11.174 -1.4858 -0.8545 -0.8340 4311TIP3 OH269506 7.239 9.751 12.572 -0.2026 0.3867 0.4878 4311TIP3 H169507 7.188 9.762 12.652 0.5302 -0.8131 1.1615 4311TIP3 H269508 7.270 9.660 12.576 1.4182 0.8703 -0.2076 4312TIP3 OH269509 9.446 2.925 9.670 -1.3473 -0.2736 0.3572 4312TIP3 H169510 9.466 2.913 9.577 0.5528 -1.4745 0.8635 4312TIP3 H269511 9.442 3.020 9.681 0.1555 -0.0511 -0.6401 4313TIP3 OH269512 7.474 4.029 1.323 0.1964 -0.4460 0.4536 4313TIP3 H169513 7.549 4.028 1.382 -0.0576 1.9704 0.9387 4313TIP3 H269514 7.399 4.042 1.380 -0.4845 -1.7404 -0.1217 4314TIP3 OH269515 6.673 11.108 9.217 -0.2197 -0.2762 -0.0973 4314TIP3 H169516 6.741 11.173 9.232 0.5664 -1.0035 -0.4561 4314TIP3 H269517 6.643 11.084 9.305 -0.6771 0.7205 0.0336 4315TIP3 OH269518 0.459 4.489 9.912 -0.0134 -0.1825 0.4437 4315TIP3 H169519 0.444 4.563 9.971 0.7894 -1.0727 1.8182 4315TIP3 H269520 0.427 4.413 9.961 -0.1967 -0.8312 -0.6658 4316TIP3 OH269521 1.009 3.063 11.352 0.2198 0.5515 -0.6064 4316TIP3 H169522 1.084 3.003 11.342 1.4344 1.9980 -0.4733 4316TIP3 H269523 1.015 3.120 11.275 0.8380 2.3352 0.7107 4317TIP3 OH269524 2.552 2.747 11.211 -0.3568 -0.1578 -0.3731 4317TIP3 H169525 2.485 2.732 11.144 -0.0821 -1.1586 -0.4384 4317TIP3 H269526 2.634 2.723 11.169 -0.0507 0.2935 -0.0354 4318TIP3 OH269527 1.190 6.627 12.334 -0.1569 -0.2766 0.2581 4318TIP3 H169528 1.164 6.690 12.401 0.2982 1.7269 -1.3379 4318TIP3 H269529 1.140 6.549 12.354 -0.6475 0.5225 2.4306 4319TIP3 OH269530 9.941 8.836 11.623 0.0555 -0.4792 -0.2995 4319TIP3 H169531 9.963 8.770 11.556 -0.0905 0.1807 -1.0104 4319TIP3 H269532 10.013 8.899 11.619 -0.0205 -0.3648 0.0845 4320TIP3 OH269533 4.379 9.338 9.819 0.1654 0.3743 0.0703 4320TIP3 H169534 4.361 9.429 9.797 -1.5716 -0.0026 -0.2039 4320TIP3 H269535 4.377 9.292 9.735 -0.3251 -0.1275 0.3532 4321TIP3 OH269536 9.462 6.183 1.763 -0.1543 0.0210 -0.0028 4321TIP3 H169537 9.446 6.089 1.752 2.2479 -0.5401 0.7725 4321TIP3 H269538 9.506 6.210 1.683 -1.6010 0.7223 -0.5924 4322TIP3 OH269539 10.843 3.031 9.246 0.0457 0.7220 -0.1145 4322TIP3 H169540 10.911 3.098 9.248 0.7847 -0.0023 2.2527 4322TIP3 H269541 10.761 3.080 9.248 0.5586 1.5839 0.6069 4323TIP3 OH269542 11.428 0.478 11.237 0.0397 0.4192 0.1803 4323TIP3 H169543 11.376 0.540 11.185 1.2603 0.9638 -0.4228 4323TIP3 H269544 11.403 0.497 11.327 1.2022 2.6413 0.1209 4324TIP3 OH269545 9.837 10.969 10.995 0.7120 -0.2626 -0.3850 4324TIP3 H169546 9.871 11.008 11.076 -3.0177 -1.0810 1.7964 4324TIP3 H269547 9.897 10.897 10.977 2.5811 0.9412 0.6635 4325TIP3 OH269548 0.174 5.045 3.918 -0.2648 -0.4033 -0.0391 4325TIP3 H169549 0.254 5.093 3.940 1.4348 -3.2519 0.5056 4325TIP3 H269550 0.110 5.072 3.984 1.4297 -0.7834 1.8378 4326TIP3 OH269551 8.012 10.182 2.285 0.0451 0.4206 0.0296 4326TIP3 H169552 7.994 10.181 2.379 0.4285 -0.1511 0.1023 4326TIP3 H269553 7.933 10.146 2.245 0.7614 -1.6391 0.3168 4327TIP3 OH269554 9.132 0.303 10.618 -0.2947 -0.5943 -0.4081 4327TIP3 H169555 9.178 0.276 10.697 -0.9538 1.8916 0.9063 4327TIP3 H269556 9.070 0.232 10.602 -0.9554 -0.6653 2.0231 4328TIP3 OH269557 0.183 0.643 11.483 -0.4232 0.4498 -0.8910 4328TIP3 H169558 0.150 0.564 11.442 -1.3058 0.8783 -1.0263 4328TIP3 H269559 0.167 0.630 11.577 -0.0848 0.2456 -0.8620 4329TIP3 OH269560 2.192 11.130 13.235 0.1462 -0.4713 0.0594 4329TIP3 H169561 2.144 11.053 13.206 -0.0644 -0.9469 1.5664 4329TIP3 H269562 2.256 11.096 13.299 -0.7833 0.6967 1.6855 4330TIP3 OH269563 5.316 1.568 0.712 -0.2317 0.0796 0.2264 4330TIP3 H169564 5.252 1.605 0.772 0.9239 3.1226 -0.2442 4330TIP3 H269565 5.267 1.548 0.632 -0.9465 0.4039 0.5828 4331TIP3 OH269566 9.502 10.595 8.548 0.1390 0.2292 -0.0856 4331TIP3 H169567 9.503 10.528 8.480 -2.0196 -1.2928 1.2614 4331TIP3 H269568 9.588 10.590 8.589 0.6078 -0.5017 -1.1351 4332TIP3 OH269569 1.327 7.899 10.400 0.2554 -0.2872 -0.1540 4332TIP3 H169570 1.232 7.910 10.396 -0.0587 -1.6998 1.7103 4332TIP3 H269571 1.359 7.979 10.442 -0.2398 -0.1949 0.0507 4333TIP3 OH269572 7.825 8.146 10.213 0.2163 -0.1172 0.6626 4333TIP3 H169573 7.733 8.163 10.230 0.3580 1.7577 -0.1901 4333TIP3 H269574 7.835 8.052 10.226 -2.7654 -1.2520 -3.3408 4334TIP3 OH269575 11.357 1.708 10.084 0.2671 0.0797 0.2275 4334TIP3 H169576 11.402 1.646 10.026 -1.2515 0.2860 -1.2546 4334TIP3 H269577 11.290 1.655 10.127 0.5698 0.1999 0.8630 4335TIP3 OH269578 1.275 11.443 9.626 -0.4941 -0.0531 -0.2361 4335TIP3 H169579 1.307 11.532 9.615 -0.3187 -0.1752 -0.7261 4335TIP3 H269580 1.273 11.430 9.721 -0.3382 0.4050 -0.1676 4336TIP3 OH269581 0.925 2.694 13.132 -0.0926 0.4279 -0.5877 4336TIP3 H169582 0.987 2.756 13.171 -1.4297 0.6805 1.3041 4336TIP3 H269583 0.974 2.612 13.127 0.4731 0.6549 0.7271 4337TIP3 OH269584 5.831 2.696 11.931 1.0083 -0.3431 0.1819 4337TIP3 H169585 5.786 2.644 11.864 -0.0401 -1.5933 1.7735 4337TIP3 H269586 5.777 2.775 11.939 0.7108 -0.5318 0.0842 4338TIP3 OH269587 1.666 3.058 11.603 0.0897 0.2215 -0.1100 4338TIP3 H169588 1.686 2.990 11.667 0.7726 1.9755 1.6304 4338TIP3 H269589 1.714 3.031 11.524 0.9114 -0.9456 0.7439 4339TIP3 OH269590 2.023 4.536 9.887 -0.0549 0.2445 0.0002 4339TIP3 H169591 1.961 4.512 9.817 -0.6814 -0.1889 0.6857 4339TIP3 H269592 2.109 4.521 9.849 -0.3813 0.2154 -0.7547 4340TIP3 OH269593 7.075 4.728 12.756 -0.5571 0.3418 -0.0428 4340TIP3 H169594 7.146 4.697 12.700 -0.3372 0.7875 -0.0179 4340TIP3 H269595 7.002 4.668 12.738 -0.3399 0.1945 -0.4534 4341TIP3 OH269596 1.450 4.517 11.279 0.4978 0.1277 -0.1793 4341TIP3 H169597 1.439 4.422 11.274 2.2551 -0.1138 -0.1743 4341TIP3 H269598 1.361 4.551 11.286 -0.1300 -1.6090 1.2973 4342TIP3 OH269599 0.783 11.211 12.164 -0.3296 -0.0213 0.3860 4342TIP3 H169600 0.775 11.295 12.118 -1.1269 0.1233 0.7687 4342TIP3 H269601 0.745 11.227 12.250 -0.7912 -0.8653 0.3527 4343TIP3 OH269602 2.392 0.168 13.450 -0.2684 0.0765 -0.9575 4343TIP3 H169603 2.445 0.110 13.395 2.6735 1.8316 -0.2088 4343TIP3 H269604 2.380 0.118 13.531 1.9214 0.2286 -0.4574 4344TIP3 OH269605 6.191 0.528 9.566 -0.6446 0.0943 0.0034 4344TIP3 H169606 6.230 0.507 9.481 -1.7069 0.4614 -0.5979 4344TIP3 H269607 6.196 0.624 9.571 0.2073 0.0191 0.7594 4345TIP3 OH269608 8.674 8.101 3.874 -0.2326 -0.1517 0.4698 4345TIP3 H169609 8.605 8.043 3.841 0.6064 -1.3425 0.7823 4345TIP3 H269610 8.690 8.071 3.963 1.6684 -0.8185 -0.0619 4346TIP3 OH269611 8.146 0.451 9.718 0.0966 -0.1047 0.0789 4346TIP3 H169612 8.137 0.542 9.689 -0.9897 -0.7857 -1.8900 4346TIP3 H269613 8.224 0.418 9.673 -0.9606 -0.8434 -1.3003 4347TIP3 OH269614 5.888 10.853 9.961 0.3199 -0.7913 -0.3593 4347TIP3 H169615 5.821 10.857 10.028 0.0733 -0.7148 -0.6083 4347TIP3 H269616 5.950 10.788 9.993 0.7337 -0.0305 0.4204 4348TIP3 OH269617 1.373 2.189 9.162 0.1475 0.3132 -0.1569 4348TIP3 H169618 1.452 2.210 9.212 0.2884 2.5308 -1.1914 4348TIP3 H269619 1.301 2.215 9.220 0.3118 3.0303 -1.0465 4349TIP3 OH269620 8.779 0.312 8.739 0.3002 0.0119 -0.3821 4349TIP3 H169621 8.868 0.316 8.704 -0.0245 -0.7739 -1.3343 4349TIP3 H269622 8.770 0.223 8.773 0.1722 0.3709 0.5554 4350TIP3 OH269623 8.313 6.094 1.519 0.1242 0.5195 0.0556 4350TIP3 H169624 8.308 5.999 1.510 1.8639 0.3786 0.0730 4350TIP3 H269625 8.237 6.118 1.572 0.6049 -1.1105 1.5931 4351TIP3 OH269626 10.103 4.746 0.989 -0.3124 0.3407 0.0302 4351TIP3 H169627 10.042 4.694 0.936 0.6590 -0.2115 -0.5861 4351TIP3 H269628 10.106 4.831 0.945 -0.2315 0.1900 -0.2624 4352TIP3 OH269629 2.117 3.134 12.344 -0.6487 -0.5416 -0.2430 4352TIP3 H169630 2.030 3.123 12.307 -0.3477 -1.8933 -0.6051 4352TIP3 H269631 2.122 3.067 12.413 -0.9095 1.3797 1.7715 4353TIP3 OH269632 9.543 7.481 9.679 0.0311 0.2699 -0.3173 4353TIP3 H169633 9.488 7.405 9.665 -0.3528 0.5312 -0.2529 4353TIP3 H269634 9.550 7.489 9.774 2.5065 -1.4126 -0.2634 4354TIP3 OH269635 9.191 10.845 0.990 -0.2038 -0.2504 -0.3771 4354TIP3 H169636 9.270 10.895 0.970 -0.1660 -0.1615 -0.0043 4354TIP3 H269637 9.222 10.755 0.999 -0.0143 -0.0922 0.5833 4355TIP3 OH269638 7.610 4.981 10.599 -0.3381 0.4404 -0.1224 4355TIP3 H169639 7.595 4.888 10.580 0.8738 0.3337 -0.6877 4355TIP3 H269640 7.595 5.025 10.516 -1.3217 0.8145 0.2465 4356TIP3 OH269641 2.904 5.490 11.935 -0.3943 0.4250 0.0684 4356TIP3 H169642 2.963 5.429 11.980 -0.6716 0.4098 0.4161 4356TIP3 H269643 2.851 5.528 12.005 -1.0768 0.1386 -0.2848 4357TIP3 OH269644 3.013 10.471 0.301 -0.2867 -0.5909 0.4528 4357TIP3 H169645 2.928 10.440 0.334 -0.2366 -2.4233 -1.0006 4357TIP3 H269646 3.076 10.406 0.331 0.1851 -0.6892 -0.7018 4358TIP3 OH269647 2.502 3.279 10.214 0.1586 -0.1775 0.1298 4358TIP3 H169648 2.459 3.248 10.135 1.3000 0.7793 -0.9063 4358TIP3 H269649 2.434 3.327 10.262 -0.5490 -0.8114 -0.2306 4359TIP3 OH269650 7.813 7.800 11.713 0.4927 0.4288 -0.8916 4359TIP3 H169651 7.878 7.846 11.660 0.8661 -0.9956 -1.7063 4359TIP3 H269652 7.826 7.835 11.802 1.0055 1.5969 -1.3976 4360TIP3 OH269653 1.003 2.907 1.948 0.3786 0.1901 -0.0131 4360TIP3 H169654 0.990 3.002 1.939 -1.3558 -0.0246 -0.1319 4360TIP3 H269655 0.970 2.870 1.867 -0.0829 -0.5996 0.5197 4361TIP3 OH269656 3.140 4.228 2.374 0.3532 0.0681 0.7068 4361TIP3 H169657 3.217 4.266 2.417 1.6363 -2.1892 0.5586 4361TIP3 H269658 3.109 4.298 2.316 1.8128 1.3125 1.3450 4362TIP3 OH269659 10.330 7.256 0.661 0.2795 0.0176 -0.7300 4362TIP3 H169660 10.252 7.229 0.613 -0.7406 0.5288 0.5929 4362TIP3 H269661 10.318 7.221 0.749 0.3456 2.1354 0.1885 4363TIP3 OH269662 5.634 2.016 9.336 -0.4559 -0.2882 -0.2633 4363TIP3 H169663 5.562 1.979 9.386 -1.4812 2.1903 0.2441 4363TIP3 H269664 5.598 2.029 9.248 -0.2335 -0.1430 -0.3342 4364TIP3 OH269665 1.910 7.459 12.000 -0.4630 -0.1705 -0.6309 4364TIP3 H169666 1.901 7.409 11.919 -0.6458 -1.0901 -0.0669 4364TIP3 H269667 1.844 7.421 12.059 1.0248 -0.9396 0.6180 4365TIP3 OH269668 11.440 3.864 0.989 -0.1772 0.0463 -0.1446 4365TIP3 H169669 11.393 3.888 0.909 -1.1429 -1.0186 0.0707 4365TIP3 H269670 11.423 3.770 0.999 0.8147 -0.0528 0.7378 4366TIP3 OH269671 3.397 2.873 11.571 -0.3093 0.7381 0.0592 4366TIP3 H169672 3.390 2.889 11.477 0.8373 -0.1060 -0.1934 4366TIP3 H269673 3.315 2.829 11.594 0.4212 -1.3831 -1.0977 4367TIP3 OH269674 0.355 10.263 11.071 0.0220 -0.2923 0.0065 4367TIP3 H169675 0.348 10.211 10.991 2.4827 -0.2553 -0.3128 4367TIP3 H269676 0.312 10.346 11.049 -1.4475 -1.1370 -0.4273 4368TIP3 OH269677 1.227 3.890 11.372 0.0650 -0.4961 0.5543 4368TIP3 H169678 1.141 3.928 11.388 -0.0774 -0.6281 0.1190 4368TIP3 H269679 1.281 3.965 11.346 0.1033 -0.4006 0.9057 4369TIP3 OH269680 2.365 9.460 10.507 -0.1101 0.0681 0.0105 4369TIP3 H169681 2.285 9.488 10.553 0.0125 -0.9166 0.8571 4369TIP3 H269682 2.356 9.498 10.420 -1.0675 0.7423 0.3731 4370TIP3 OH269683 8.936 5.458 11.908 -0.8107 0.1223 -0.4183 4370TIP3 H169684 8.861 5.469 11.966 -1.1473 -0.3921 -0.7437 4370TIP3 H269685 8.929 5.368 11.877 2.9801 -2.0053 3.7793 4371TIP3 OH269686 4.426 2.090 9.976 -0.6678 0.1629 0.1338 4371TIP3 H169687 4.374 2.021 10.018 0.9906 -1.3071 -0.0874 4371TIP3 H269688 4.426 2.067 9.883 1.7276 -0.9144 0.3250 4372TIP3 OH269689 10.589 4.390 11.711 0.2251 -0.0027 -0.0870 4372TIP3 H169690 10.657 4.329 11.682 0.5344 0.7311 -0.9732 4372TIP3 H269691 10.624 4.477 11.689 0.3703 0.6189 2.3063 4373TIP3 OH269692 4.416 3.682 13.424 -0.4050 -0.1216 0.1532 4373TIP3 H169693 4.328 3.707 13.397 -0.5436 -0.9312 -0.1485 4373TIP3 H269694 4.472 3.706 13.350 -0.2431 1.0757 0.6278 4374TIP3 OH269695 6.496 7.507 11.380 0.2987 -0.1092 -0.6979 4374TIP3 H169696 6.516 7.524 11.472 0.6349 -0.6665 -0.6654 4374TIP3 H269697 6.401 7.518 11.374 0.1901 -0.7194 -0.1445 4375TIP3 OH269698 7.406 5.116 10.159 0.3631 -0.1538 -0.0862 4375TIP3 H169699 7.397 5.022 10.171 -1.4018 0.0285 0.2202 4375TIP3 H269700 7.317 5.149 10.150 0.9503 1.4622 -0.4656 4376TIP3 OH269701 0.264 0.737 13.428 -0.1060 0.1162 0.0669 4376TIP3 H169702 0.346 0.689 13.417 0.3894 0.8608 0.3896 4376TIP3 H269703 0.247 0.734 13.523 -0.5663 -0.2055 -0.0193 4377TIP3 OH269704 10.740 6.022 11.214 0.8357 0.2885 0.8233 4377TIP3 H169705 10.751 5.940 11.262 0.8043 -0.4732 -0.4369 4377TIP3 H269706 10.824 6.068 11.225 0.4915 0.5923 2.4081 4378TIP3 OH269707 1.286 0.628 12.892 0.2900 0.5723 -0.3275 4378TIP3 H169708 1.354 0.574 12.851 0.0299 0.2727 -0.3642 4378TIP3 H269709 1.308 0.718 12.865 1.1227 0.5667 0.3079 4379TIP3 OH269710 2.209 6.225 10.351 -0.4166 0.5144 -0.1107 4379TIP3 H169711 2.186 6.247 10.441 0.1215 0.1288 0.1241 4379TIP3 H269712 2.253 6.304 10.317 -0.2534 0.5133 0.0972 4380TIP3 OH269713 11.050 3.184 10.337 0.2694 0.7828 0.1309 4380TIP3 H169714 11.143 3.181 10.315 0.4993 0.5321 1.0955 4380TIP3 H269715 11.027 3.276 10.333 0.7733 0.9406 0.7321 4381TIP3 OH269716 3.242 4.816 11.238 -0.1150 -0.4079 -0.4683 4381TIP3 H169717 3.230 4.887 11.302 -1.0274 -1.3903 0.4964 4381TIP3 H269718 3.209 4.738 11.283 4.0348 -2.2129 -0.0817 4382TIP3 OH269719 0.375 7.403 12.373 -0.0472 0.0143 0.1302 4382TIP3 H169720 0.454 7.382 12.422 -0.2452 -0.9767 0.0541 4382TIP3 H269721 0.325 7.460 12.431 0.3808 0.0446 0.4785 4383TIP3 OH269722 5.576 8.913 10.330 -0.4576 -0.1291 -0.1792 4383TIP3 H169723 5.547 8.980 10.392 -2.7440 -1.2258 0.0363 4383TIP3 H269724 5.590 8.835 10.384 0.1016 -0.3983 -0.7053 4384TIP3 OH269725 7.036 10.415 12.648 -0.4167 -0.5091 -0.3389 4384TIP3 H169726 7.007 10.438 12.560 -0.5061 -2.2632 -0.8175 4384TIP3 H269727 7.077 10.329 12.638 0.3690 -0.3623 1.1933 4385TIP3 OH269728 11.499 10.780 13.425 -0.0816 -0.0365 -0.1012 4385TIP3 H169729 11.424 10.822 13.467 0.1429 -0.5972 0.8875 4385TIP3 H269730 11.525 10.711 13.486 0.8401 -0.2611 -0.7329 4386TIP3 OH269731 3.471 4.823 0.852 -0.9007 -0.6490 0.0246 4386TIP3 H169732 3.544 4.800 0.794 -1.1781 -2.9678 0.4988 4386TIP3 H269733 3.395 4.829 0.794 -0.5148 1.0349 -0.3629 4387TIP3 OH269734 4.976 8.229 9.410 0.0708 -0.8006 0.0831 4387TIP3 H169735 4.962 8.156 9.470 2.6503 -1.9050 -0.4777 4387TIP3 H269736 4.946 8.306 9.457 1.6227 -1.6537 2.6996 4388TIP3 OH269737 1.067 8.130 1.589 0.4296 -0.1513 0.1897 4388TIP3 H169738 1.131 8.065 1.560 -0.7594 -1.1138 -0.4014 4388TIP3 H269739 1.021 8.156 1.510 0.6000 1.1024 0.4946 4389TIP3 OH269740 10.881 7.532 8.537 0.1928 -0.3275 0.8290 4389TIP3 H169741 10.974 7.546 8.521 -0.2254 -0.5062 -2.3575 4389TIP3 H269742 10.878 7.448 8.584 1.6077 -0.8760 0.0091 4390TIP3 OH269743 7.747 7.751 11.298 0.1977 -0.0339 -0.1969 4390TIP3 H169744 7.840 7.771 11.308 0.1934 -0.1919 0.1828 4390TIP3 H269745 7.732 7.755 11.203 0.5683 0.0854 -0.2540 4391TIP3 OH269746 9.293 5.834 9.265 -0.5339 -0.1963 -0.5647 4391TIP3 H169747 9.365 5.771 9.265 -1.0698 -0.8216 -1.0364 4391TIP3 H269748 9.224 5.793 9.317 -1.6983 -0.9884 -2.6205 4392TIP3 OH269749 0.432 4.530 7.922 -0.7075 -0.0200 0.0948 4392TIP3 H169750 0.459 4.554 8.011 1.3133 1.4437 -0.8342 4392TIP3 H269751 0.364 4.593 7.901 0.1221 0.8499 -0.0419 4393TIP3 OH269752 4.703 6.859 0.244 -0.8238 0.0970 -0.4870 4393TIP3 H169753 4.681 6.825 0.157 -1.7521 0.9005 -0.5911 4393TIP3 H269754 4.633 6.921 0.263 0.5489 1.6125 -0.1227 4394TIP3 OH269755 5.310 3.553 11.295 0.3849 -0.1946 0.2514 4394TIP3 H169756 5.228 3.530 11.337 0.1140 -1.7865 -1.0426 4394TIP3 H269757 5.301 3.646 11.273 -1.3481 -0.5027 -0.4724 4395TIP3 OH269758 7.901 2.726 9.390 0.0683 -0.1498 0.0736 4395TIP3 H169759 7.985 2.772 9.391 0.5452 -0.9895 1.1794 4395TIP3 H269760 7.884 2.708 9.298 0.2370 1.5510 -0.3228 4396TIP3 OH269761 0.081 4.587 0.173 -0.0021 -0.0783 -0.3961 4396TIP3 H169762 -0.001 4.586 0.124 0.6243 0.2536 -1.4842 4396TIP3 H269763 0.055 4.583 0.265 -1.3112 1.5613 -0.6509 4397TIP3 OH269764 3.297 3.367 9.606 -0.2660 -0.4236 0.3707 4397TIP3 H169765 3.276 3.445 9.656 -0.6889 -0.5653 0.4129 4397TIP3 H269766 3.214 3.339 9.568 0.0554 -0.2512 -0.5083 4398TIP3 OH269767 6.357 10.551 4.599 0.2443 -0.2206 -0.6207 4398TIP3 H169768 6.292 10.558 4.528 -1.5457 0.7270 1.0014 4398TIP3 H269769 6.435 10.595 4.565 -0.3630 -0.3186 -2.2111 4399TIP3 OH269770 10.145 0.182 12.765 -0.7681 0.1518 0.4186 4399TIP3 H169771 10.087 0.107 12.750 -0.6548 -0.0318 0.8821 4399TIP3 H269772 10.088 0.247 12.807 -0.5086 -0.2437 1.4026 4400TIP3 OH269773 1.668 7.107 2.181 -0.8135 0.9216 0.5159 4400TIP3 H169774 1.602 7.173 2.205 -2.2192 -0.4413 0.5823 4400TIP3 H269775 1.677 7.115 2.086 -1.6553 0.6378 0.3998 4401TIP3 OH269776 2.048 4.718 8.787 0.4783 0.0127 0.1056 4401TIP3 H169777 2.093 4.777 8.726 1.4709 -1.0031 -0.1808 4401TIP3 H269778 2.013 4.649 8.731 0.5860 -0.4274 0.5794 4402TIP3 OH269779 9.300 10.980 3.535 0.3269 -0.2153 0.1905 4402TIP3 H169780 9.254 10.903 3.502 0.5584 -0.5692 0.6670 4402TIP3 H269781 9.290 11.046 3.467 1.8793 -1.3063 -1.1848 4403TIP3 OH269782 10.704 11.496 1.301 0.0580 0.4721 0.0881 4403TIP3 H169783 10.687 11.423 1.360 1.2266 1.8475 2.2402 4403TIP3 H269784 10.634 11.559 1.317 -0.5837 0.1672 -1.2945 4404TIP3 OH269785 6.293 10.363 11.404 0.5029 -0.4083 0.1454 4404TIP3 H169786 6.248 10.361 11.320 1.3897 -1.3961 -0.3385 4404TIP3 H269787 6.370 10.418 11.389 -0.0481 0.5524 0.7188 4405TIP3 OH269788 1.337 6.818 9.508 -0.1853 -0.3769 -0.2187 4405TIP3 H169789 1.242 6.803 9.504 -0.3369 0.3951 0.3032 4405TIP3 H269790 1.359 6.809 9.601 0.2756 -0.6696 -0.3528 4406TIP3 OH269791 9.377 6.034 3.711 -0.4620 0.3595 -0.2605 4406TIP3 H169792 9.342 5.949 3.684 0.5026 -0.1078 -0.0552 4406TIP3 H269793 9.443 6.056 3.646 0.5615 0.0957 0.6571 4407TIP3 OH269794 10.028 0.902 3.451 -0.1420 0.2332 0.1828 4407TIP3 H169795 9.985 0.842 3.512 0.0109 -0.6421 -0.5478 4407TIP3 H269796 10.083 0.846 3.397 -2.0248 0.5919 -2.3373 4408TIP3 OH269797 8.447 2.453 10.049 -0.6621 -0.4317 -0.4423 4408TIP3 H169798 8.367 2.426 10.005 -1.8301 -0.1812 1.4399 4408TIP3 H269799 8.440 2.417 10.137 1.2091 -0.2302 -0.1592 4409TIP3 OH269800 9.063 7.996 12.441 -0.6698 0.1658 0.0364 4409TIP3 H169801 9.072 8.091 12.435 0.1195 0.1881 1.2048 4409TIP3 H269802 9.148 7.966 12.474 -0.6379 -1.0329 -1.0545 4410TIP3 OH269803 7.172 8.271 12.009 0.1499 -0.1520 -0.2151 4410TIP3 H169804 7.139 8.347 12.056 0.3154 -0.5107 0.5010 4410TIP3 H269805 7.107 8.255 11.940 0.3145 0.8575 -0.6165 4411TIP3 OH269806 4.190 4.256 2.888 0.9273 0.7563 0.3520 4411TIP3 H169807 4.261 4.265 2.952 0.3593 -1.5770 1.4404 4411TIP3 H269808 4.156 4.168 2.904 -2.1629 1.7564 -0.1991 4412TIP3 OH269809 1.774 6.348 9.275 0.0979 0.1873 -0.4092 4412TIP3 H169810 1.719 6.316 9.203 -0.3077 -0.0208 -0.0104 4412TIP3 H269811 1.764 6.443 9.272 0.8911 0.2514 -1.2691 4413TIP3 OH269812 1.451 6.181 11.264 -0.0305 0.3960 0.9083 4413TIP3 H169813 1.426 6.264 11.306 -0.5416 0.6149 0.1795 4413TIP3 H269814 1.398 6.115 11.309 -0.5226 0.6190 0.6510 4414TIP3 OH269815 -0.002 1.430 10.702 -0.6344 1.2322 -0.4756 4414TIP3 H169816 -0.029 1.473 10.783 -0.2150 0.5683 0.0256 4414TIP3 H269817 0.087 1.398 10.720 0.3796 2.9780 -1.9220 4415TIP3 OH269818 11.351 2.098 13.301 -0.2853 0.4738 0.1636 4415TIP3 H169819 11.355 2.104 13.205 0.0426 1.4061 0.2270 4415TIP3 H269820 11.441 2.073 13.326 -0.6094 -0.7687 0.1840 4416TIP3 OH269821 9.070 8.003 13.216 0.0337 -0.2631 0.7369 4416TIP3 H169822 9.121 8.073 13.257 -0.8793 0.5687 0.4949 4416TIP3 H269823 9.118 7.923 13.237 2.0710 0.5728 -0.4752 4417TIP3 OH269824 2.265 5.510 0.566 0.3000 0.7200 -0.1888 4417TIP3 H169825 2.233 5.469 0.486 0.0012 -0.3154 0.4379 4417TIP3 H269826 2.231 5.455 0.636 3.3920 -0.4507 0.5422 4418TIP3 OH269827 5.627 4.513 9.364 0.1705 -0.3439 -0.0742 4418TIP3 H169828 5.655 4.473 9.281 1.6247 0.5868 -0.0704 4418TIP3 H269829 5.578 4.444 9.408 -0.5665 -0.8982 -1.6621 4419TIP3 OH269830 9.331 8.541 11.240 -0.6699 -0.0976 0.1462 4419TIP3 H169831 9.323 8.622 11.291 -1.2197 -0.8344 1.2811 4419TIP3 H269832 9.284 8.559 11.159 1.0506 1.4386 -0.5695 4420TIP3 OH269833 8.363 9.138 1.819 -0.3460 0.4435 -0.4858 4420TIP3 H169834 8.345 9.101 1.906 -1.0209 1.7548 -0.0310 4420TIP3 H269835 8.293 9.104 1.764 0.5687 -1.0959 -0.7748 4421TIP3 OH269836 7.409 10.865 9.816 -0.1571 0.5808 1.2371 4421TIP3 H169837 7.380 10.777 9.842 -1.4746 0.6360 0.0816 4421TIP3 H269838 7.446 10.854 9.729 -1.8824 1.3968 0.3555 4422TIP3 OH269839 4.419 3.208 11.115 0.1938 -0.0808 0.6436 4422TIP3 H169840 4.493 3.261 11.143 0.6379 -2.1231 3.7812 4422TIP3 H269841 4.354 3.216 11.185 -1.5255 -0.3705 -0.8145 4423TIP3 OH269842 4.830 2.334 3.870 -0.1243 0.3797 -0.0977 4423TIP3 H169843 4.737 2.332 3.847 -0.0873 2.1344 -0.5311 4423TIP3 H269844 4.833 2.378 3.955 0.3833 1.2829 -0.5733 4424TIP3 OH269845 5.579 8.577 -0.006 0.3644 -0.0151 -0.0110 4424TIP3 H169846 5.567 8.655 -0.059 1.2743 -0.1020 -0.3534 4424TIP3 H269847 5.551 8.602 0.082 1.0424 0.8204 -0.0255 4425TIP3 OH269848 5.675 4.755 3.470 -0.4308 -0.0625 -0.1152 4425TIP3 H169849 5.685 4.668 3.432 -0.0166 0.2432 -0.7067 4425TIP3 H269850 5.580 4.769 3.472 -0.4478 0.2292 -1.7625 4426TIP3 OH269851 10.665 7.410 8.277 -0.2374 -0.3995 0.6341 4426TIP3 H169852 10.644 7.447 8.363 -1.0330 -0.0363 0.2861 4426TIP3 H269853 10.647 7.316 8.286 -0.9089 -0.2693 0.6871 4427TIP3 OH269854 0.632 3.809 8.898 -0.3357 0.5042 -0.4041 4427TIP3 H169855 0.589 3.754 8.832 -1.1065 0.2399 0.3050 4427TIP3 H269856 0.560 3.851 8.945 0.2075 0.7217 0.2448 4428TIP3 OH269857 2.298 0.585 3.939 0.0820 -0.5172 -0.4845 4428TIP3 H169858 2.269 0.573 3.849 -1.5013 3.5452 -0.7363 4428TIP3 H269859 2.240 0.528 3.990 -0.0332 -1.7190 -1.8866 4429TIP3 OH269860 7.747 8.895 2.740 0.3430 0.0319 -0.2388 4429TIP3 H169861 7.715 8.805 2.736 -0.7898 0.4251 -0.4548 4429TIP3 H269862 7.686 8.944 2.685 1.7272 0.7167 -1.2191 4430TIP3 OH269863 9.841 7.494 12.646 0.0315 0.3959 0.1248 4430TIP3 H169864 9.904 7.434 12.607 0.5817 1.3085 -0.4275 4430TIP3 H269865 9.883 7.580 12.640 -1.9913 1.3623 -2.0226 4431TIP3 OH269866 2.027 6.991 13.391 0.1698 0.7526 -0.0697 4431TIP3 H169867 2.008 6.914 13.337 -1.1672 0.1573 1.1665 4431TIP3 H269868 2.119 6.981 13.416 0.4832 0.4604 -1.3127 4432TIP3 OH269869 11.405 5.403 4.824 -0.2908 0.4944 -0.4413 4432TIP3 H169870 11.376 5.391 4.915 0.5183 1.8560 0.0282 4432TIP3 H269871 11.325 5.397 4.772 -0.9420 0.9364 0.4890 4433TIP3 OH269872 4.664 2.071 9.026 0.2808 -0.0175 -0.1320 4433TIP3 H169873 4.662 2.164 9.006 0.2112 0.1735 0.7137 4433TIP3 H269874 4.714 2.032 8.954 1.5928 0.8751 0.2564 4434TIP3 OH269875 6.312 6.338 8.932 0.0064 0.6021 -0.3242 4434TIP3 H169876 6.223 6.345 8.899 0.2504 -0.3810 -1.2424 4434TIP3 H269877 6.306 6.368 9.023 -1.8178 -1.8655 0.4964 4435TIP3 OH269878 8.452 8.988 10.619 -0.0599 0.4744 -0.1560 4435TIP3 H169879 8.491 8.901 10.618 1.1352 0.9882 0.4107 4435TIP3 H269880 8.504 9.040 10.558 1.5423 1.7017 2.0795 4436TIP3 OH269881 0.151 8.505 13.202 -0.0410 0.1223 0.1109 4436TIP3 H169882 0.191 8.592 13.194 0.9386 -0.4612 -1.9259 4436TIP3 H269883 0.058 8.523 13.215 -0.0884 1.4945 -1.7973 4437TIP3 OH269884 0.810 0.350 10.537 -0.2563 -0.2391 -0.1484 4437TIP3 H169885 0.754 0.285 10.578 -0.4096 -0.1976 -0.2907 4437TIP3 H269886 0.817 0.322 10.446 0.2812 -0.4642 -0.0397 4438TIP3 OH269887 3.991 8.512 0.422 -0.0984 0.1438 -0.1831 4438TIP3 H169888 4.059 8.505 0.355 1.2504 2.7276 0.7536 4438TIP3 H269889 3.928 8.575 0.386 -1.4579 -1.3660 -0.5587 4439TIP3 OH269890 11.155 9.374 12.109 -0.0343 0.0553 -1.1398 4439TIP3 H169891 11.132 9.287 12.144 -0.3542 -0.2656 -2.1084 4439TIP3 H269892 11.070 9.413 12.086 -0.0462 1.3399 0.8637 4440TIP3 OH269893 9.111 5.163 9.880 0.1092 -0.2705 -0.7747 4440TIP3 H169894 9.073 5.204 9.958 -0.6880 0.8679 -1.7313 4440TIP3 H269895 9.053 5.189 9.808 -0.1307 -2.6863 -1.5201 4441TIP3 OH269896 0.815 6.291 9.989 0.4802 0.8410 -0.0190 4441TIP3 H169897 0.891 6.250 9.948 1.1666 1.3122 0.7442 4441TIP3 H269898 0.818 6.382 9.959 1.6169 1.4828 1.8315 4442TIP3 OH269899 8.439 2.606 9.077 0.1123 0.3279 -0.3350 4442TIP3 H169900 8.454 2.686 9.026 0.9518 0.1548 -0.3719 4442TIP3 H269901 8.453 2.632 9.168 2.6705 -0.2348 -0.4790 4443TIP3 OH269902 3.353 6.094 2.853 -0.2885 0.1618 0.7091 4443TIP3 H169903 3.261 6.092 2.826 -0.6493 0.3035 1.9005 4443TIP3 H269904 3.396 6.150 2.788 -0.7343 -1.1085 -0.7490 4444TIP3 OH269905 8.538 5.554 12.032 0.4432 0.2694 0.1841 4444TIP3 H169906 8.489 5.476 12.059 1.0621 -0.4020 -0.5857 4444TIP3 H269907 8.625 5.542 12.069 2.0625 -1.7823 -3.6603 4445TIP3 OH269908 6.598 2.249 12.486 -0.0946 0.2538 0.0273 4445TIP3 H169909 6.673 2.189 12.486 0.2050 0.6159 -0.5029 4445TIP3 H269910 6.629 2.325 12.436 -1.5635 -0.5699 -2.2901 4446TIP3 OH269911 8.325 4.782 0.061 -0.1155 -0.5218 -0.7187 4446TIP3 H169912 8.267 4.738 -0.001 -0.0765 1.5526 -2.3484 4446TIP3 H269913 8.412 4.774 0.021 0.2861 -1.0845 0.2330 4447TIP3 OH269914 3.393 7.305 0.323 -0.5521 0.1137 0.1194 4447TIP3 H169915 3.301 7.300 0.298 -1.1243 -1.7372 2.2230 4447TIP3 H269916 3.432 7.223 0.291 0.3742 0.8621 -0.7222 4448TIP3 OH269917 10.338 8.332 12.184 -0.8028 0.5835 0.3350 4448TIP3 H169918 10.375 8.417 12.209 -2.3768 0.7750 2.2483 4448TIP3 H269919 10.394 8.268 12.228 -0.4317 0.6787 0.0083 4449TIP3 OH269920 6.727 2.138 13.199 0.0629 -0.2740 0.0207 4449TIP3 H169921 6.666 2.198 13.156 0.9539 1.1064 0.5972 4449TIP3 H269922 6.706 2.052 13.163 -0.8453 0.4705 -1.3177 4450TIP3 OH269923 9.527 1.267 9.498 -0.2674 -0.4084 0.6087 4450TIP3 H169924 9.528 1.326 9.574 -1.3480 -1.3165 1.3731 4450TIP3 H269925 9.591 1.304 9.438 -0.4435 1.1741 1.3363 4451TIP3 OH269926 2.436 8.422 10.867 0.4098 0.0245 0.2762 4451TIP3 H169927 2.522 8.459 10.883 -0.5419 2.7453 -0.3265 4451TIP3 H269928 2.447 8.368 10.788 1.3692 1.2713 -0.4933 4452TIP3 OH269929 4.303 7.941 10.150 -0.9156 -0.1226 0.7242 4452TIP3 H169930 4.339 7.876 10.210 -0.0491 -1.2910 -0.9819 4452TIP3 H269931 4.209 7.943 10.168 -0.7357 -0.8179 1.7496 4453TIP3 OH269932 0.888 7.962 4.207 -0.2057 -0.6180 0.5729 4453TIP3 H169933 0.815 7.970 4.146 1.0803 -0.9128 -1.0759 4453TIP3 H269934 0.961 8.008 4.164 0.9689 -1.5443 1.4913 4454TIP3 OH269935 4.015 3.286 10.598 -0.2525 0.1711 -0.0634 4454TIP3 H169936 4.098 3.321 10.630 -0.6054 0.2126 0.8453 4454TIP3 H269937 4.039 3.231 10.523 0.3011 2.5877 -1.7780 4455TIP3 OH269938 7.500 9.910 3.021 -1.3349 0.4230 0.3744 4455TIP3 H169939 7.452 9.840 3.067 1.0765 -1.5048 0.1832 4455TIP3 H269940 7.551 9.952 3.090 2.1162 -2.3282 -0.1963 4456TIP3 OH269941 4.144 6.894 11.722 0.2497 0.0923 -0.1126 4456TIP3 H169942 4.077 6.947 11.764 -0.1927 0.1828 -0.9153 4456TIP3 H269943 4.193 6.955 11.667 0.0200 -0.2273 -0.6965 4457TIP3 OH269944 3.159 6.579 1.179 -0.9269 -0.2342 -0.1356 4457TIP3 H169945 3.134 6.669 1.199 0.2286 -0.2377 1.6107 4457TIP3 H269946 3.173 6.539 1.265 2.0996 -1.0065 -0.8500 4458TIP3 OH269947 8.548 10.995 2.825 -0.0486 0.6060 -0.1803 4458TIP3 H169948 8.472 10.946 2.793 0.3128 -0.5194 0.6113 4458TIP3 H269949 8.514 11.049 2.896 -0.3940 1.3084 -0.8651 4459TIP3 OH269950 2.544 6.846 9.476 -0.5610 0.4275 -0.1209 4459TIP3 H169951 2.525 6.837 9.569 0.0552 -0.6611 -0.0691 4459TIP3 H269952 2.467 6.811 9.432 0.4436 -2.2820 0.0615 4460TIP3 OH269953 4.225 9.234 10.771 -0.4962 0.0881 0.2518 4460TIP3 H169954 4.135 9.263 10.759 -0.9158 -1.2092 0.1181 4460TIP3 H269955 4.277 9.290 10.713 -1.2903 0.4424 -0.1192 4461TIP3 OH269956 10.170 1.823 0.220 0.7440 -0.0219 0.1415 4461TIP3 H169957 10.075 1.835 0.226 1.0269 3.2372 -0.2307 4461TIP3 H269958 10.188 1.751 0.281 -1.9306 -0.7267 0.2425 4462TIP3 OH269959 0.058 9.883 10.175 0.3388 -0.4667 0.6849 4462TIP3 H169960 0.036 9.864 10.267 1.5922 -0.0309 1.0995 4462TIP3 H269961 0.125 9.951 10.181 1.5599 -1.5263 -0.5088 4463TIP3 OH269962 2.483 3.070 9.365 -0.9296 1.3623 -0.1264 4463TIP3 H169963 2.413 3.113 9.315 -0.5427 2.0321 -0.1006 4463TIP3 H269964 2.549 3.138 9.378 -0.3369 0.7774 -0.0147 4464TIP3 OH269965 9.078 6.058 10.836 -0.0834 0.6851 0.5832 4464TIP3 H169966 9.072 6.125 10.768 -0.4298 -0.3837 -0.4736 4464TIP3 H269967 9.021 5.987 10.805 2.3414 -1.2647 0.2959 4465TIP3 OH269968 6.423 6.107 9.464 -0.6543 0.2582 -0.0156 4465TIP3 H169969 6.419 6.126 9.370 -0.8773 2.2182 0.3340 4465TIP3 H269970 6.333 6.119 9.495 -0.5334 -0.1157 0.4925 4466TIP3 OH269971 2.196 1.237 11.515 -0.0264 -0.1567 0.4362 4466TIP3 H169972 2.274 1.235 11.571 -0.2817 1.0681 0.8540 4466TIP3 H269973 2.169 1.328 11.513 -0.7194 -0.3540 -0.7473 4467TIP3 OH269974 8.461 8.110 11.964 -0.7556 0.3827 0.6700 4467TIP3 H169975 8.523 8.042 11.937 0.0162 1.2617 0.1736 4467TIP3 H269976 8.436 8.085 12.053 0.8493 0.3736 1.1493 4468TIP3 OH269977 7.754 4.957 10.195 -0.0032 -0.5238 -0.5811 4468TIP3 H169978 7.682 4.930 10.138 -0.1708 0.4491 -0.8616 4468TIP3 H269979 7.712 5.009 10.263 0.2650 -1.2245 0.1329 4469TIP3 OH269980 9.786 4.032 8.384 -0.2716 -0.0177 -0.2219 4469TIP3 H169981 9.873 4.070 8.397 -0.6577 0.4462 1.2507 4469TIP3 H269982 9.802 3.953 8.333 1.2160 -0.7327 1.2485 4470TIP3 OH269983 1.983 8.339 11.304 0.3958 0.1438 -0.0131 4470TIP3 H169984 1.918 8.331 11.234 -0.0616 -0.7779 0.4903 4470TIP3 H269985 1.979 8.431 11.331 0.1223 0.3557 -0.7630 4471TIP3 OH269986 5.697 6.243 9.719 0.0618 -0.3325 0.6276 4471TIP3 H169987 5.762 6.194 9.769 1.4150 -0.2578 -0.9828 4471TIP3 H269988 5.658 6.303 9.783 3.6968 1.7832 1.1265 4472TIP3 OH269989 1.911 5.833 8.970 -0.0914 -0.2329 -0.0366 4472TIP3 H169990 1.976 5.850 8.902 -1.0734 1.9790 -0.5160 4472TIP3 H269991 1.839 5.790 8.924 0.4422 -1.4682 0.2372 4473TIP3 OH269992 9.700 2.764 9.687 0.3117 0.2742 -0.1648 4473TIP3 H169993 9.644 2.819 9.631 1.9763 -1.1437 -3.5589 4473TIP3 H269994 9.661 2.769 9.774 -1.8638 3.6082 -1.1518 4474TIP3 OH269995 0.842 10.309 0.042 0.9305 0.1028 -0.6932 4474TIP3 H169996 0.828 10.365 -0.035 -1.3847 -0.1398 -0.5137 4474TIP3 H269997 0.836 10.369 0.116 0.4978 -0.0760 -0.5851 4475TIP3 OH269998 11.430 3.423 12.432 -0.2300 0.0813 -0.0846 4475TIP3 H169999 11.460 3.506 12.394 -0.7936 0.8968 1.1759 4475TIP3 H270000 11.382 3.380 12.360 0.3869 0.6665 -0.8664 4476TIP3 OH270001 10.540 8.026 9.676 -0.0816 0.1606 0.4589 4476TIP3 H170002 10.617 7.991 9.632 0.1511 1.1201 0.0764 4476TIP3 H270003 10.491 7.949 9.705 1.1711 -0.4633 0.9692 4477TIP3 OH270004 3.460 7.223 10.346 -0.0087 -0.0923 -0.7150 4477TIP3 H170005 3.491 7.243 10.434 -0.0766 0.9347 -0.9105 4477TIP3 H270006 3.427 7.306 10.313 0.0034 -0.4691 -1.7077 4478TIP3 OH270007 7.525 10.540 9.775 -0.6942 0.3313 0.3457 4478TIP3 H170008 7.536 10.447 9.795 -1.8649 -0.3987 -1.9778 4478TIP3 H270009 7.610 10.579 9.791 0.7365 -1.7743 -1.4488 4479TIP3 OH270010 4.205 1.691 10.694 0.3971 0.5336 -0.4186 4479TIP3 H170011 4.144 1.648 10.634 1.7147 -1.3296 -0.4927 4479TIP3 H270012 4.232 1.622 10.754 1.0619 1.7670 0.7418 4480TIP3 OH270013 5.959 10.201 12.225 -0.3333 -0.0729 0.1846 4480TIP3 H170014 5.935 10.239 12.310 0.0707 0.3621 0.1076 4480TIP3 H270015 5.882 10.213 12.171 0.2491 1.9564 -0.2778 4481TIP3 OH270016 6.250 7.922 12.903 0.3203 -0.0949 0.0100 4481TIP3 H170017 6.289 7.899 12.988 1.4675 -0.4138 -0.5716 4481TIP3 H270018 6.284 8.010 12.884 -1.4273 0.7698 0.7151 4482TIP3 OH270019 10.911 7.894 13.036 0.1453 -0.9576 0.5877 4482TIP3 H170020 10.888 7.806 13.065 -0.0004 -1.0406 0.2243 4482TIP3 H270021 10.888 7.950 13.110 -0.4370 -1.1391 0.5508 4483TIP3 OH270022 9.106 10.428 10.560 0.1893 -0.4482 -0.5440 4483TIP3 H170023 9.126 10.460 10.472 1.0040 0.3004 -0.1041 4483TIP3 H270024 9.011 10.438 10.569 -0.2637 -2.5396 -2.0912 4484TIP3 OH270025 7.101 3.000 10.138 -0.2989 0.2637 -0.3727 4484TIP3 H170026 7.123 2.943 10.212 -0.2533 1.5203 0.6179 4484TIP3 H270027 7.185 3.021 10.098 -0.2640 0.0906 -0.3910 4485TIP3 OH270028 3.240 6.821 11.181 0.0234 -0.1384 0.9300 4485TIP3 H170029 3.334 6.838 11.178 -0.3848 2.5837 1.0345 4485TIP3 H270030 3.232 6.726 11.166 2.7004 -0.2952 -0.0260 4486TIP3 OH270031 2.372 0.222 8.840 -0.4416 -0.0779 0.0716 4486TIP3 H170032 2.367 0.137 8.798 0.6838 -0.3670 0.4882 4486TIP3 H270033 2.364 0.204 8.934 0.6257 0.1737 0.2229 4487TIP3 OH270034 0.626 8.887 1.724 -0.0616 0.4651 0.2533 4487TIP3 H170035 0.700 8.831 1.744 -0.2863 0.4307 1.0040 4487TIP3 H270036 0.550 8.841 1.760 -0.5684 0.1201 -1.1857 4488TIP3 OH270037 6.056 2.458 12.320 0.1977 0.6928 -0.1399 4488TIP3 H170038 5.996 2.393 12.283 0.4587 -0.1255 0.8241 4488TIP3 H270039 6.126 2.406 12.360 0.8980 1.6027 -0.1465 4489TIP3 OH270040 7.456 1.911 12.694 0.0361 0.4522 -0.6818 4489TIP3 H170041 7.409 1.966 12.632 0.7528 1.2148 -0.5540 4489TIP3 H270042 7.476 1.969 12.767 2.5655 0.5884 -1.4068 4490TIP3 OH270043 2.133 6.347 12.007 0.1247 0.1541 0.4852 4490TIP3 H170044 2.174 6.433 11.997 -1.0874 0.6128 -0.9108 4490TIP3 H270045 2.091 6.330 11.923 -1.0106 -1.0932 1.2506 4491TIP3 OH270046 10.854 9.579 9.755 0.4098 0.7775 -0.2351 4491TIP3 H170047 10.867 9.672 9.774 0.7254 1.0011 -1.4557 4491TIP3 H270048 10.941 9.546 9.734 0.1898 0.3764 -0.5343 4492TIP3 OH270049 2.988 6.166 11.875 -0.3333 -0.0860 -0.1413 4492TIP3 H170050 2.927 6.101 11.841 -0.6927 -1.4365 2.7180 4492TIP3 H270051 3.070 6.149 11.830 -0.4255 -2.6254 0.5179 4493TIP3 OH270052 7.205 3.864 9.894 -0.6343 -0.2981 0.4252 4493TIP3 H170053 7.294 3.895 9.877 -1.5379 1.0760 -2.4037 4493TIP3 H270054 7.202 3.778 9.851 -0.9634 0.1398 -0.4411 4494TIP3 OH270055 0.457 9.374 12.571 0.0267 -0.4734 -0.3399 4494TIP3 H170056 0.388 9.359 12.506 0.0862 -2.6010 0.0159 4494TIP3 H270057 0.467 9.469 12.574 -1.0382 -0.2426 -2.3289 4495TIP3 OH270058 1.737 11.324 13.116 -0.5302 0.2611 0.0284 4495TIP3 H170059 1.674 11.375 13.167 -1.1335 -2.5113 2.2505 4495TIP3 H270060 1.684 11.276 13.052 -0.0914 1.3951 -1.2396 4496TIP3 OH270061 10.475 9.746 13.259 0.0314 -0.6932 -0.0952 4496TIP3 H170062 10.466 9.822 13.201 -0.9272 0.0192 0.9170 4496TIP3 H270063 10.569 9.734 13.269 0.2037 -0.6272 -1.5205 4497TIP3 OH270064 0.733 7.357 11.374 0.0038 -0.4799 -0.1816 4497TIP3 H170065 0.740 7.453 11.372 -0.2653 -0.4667 -0.5533 4497TIP3 H270066 0.735 7.331 11.282 -0.1162 -0.8198 -0.0884 4498TIP3 OH270067 3.498 2.120 0.904 0.1021 0.0262 0.3337 4498TIP3 H170068 3.545 2.080 0.831 -0.5501 -0.6862 0.2862 4498TIP3 H270069 3.408 2.128 0.872 -1.0833 -3.5523 2.1811 4499TIP3 OH270070 6.316 1.009 0.088 0.0330 0.0968 0.5782 4499TIP3 H170071 6.322 1.100 0.059 0.3742 0.1052 0.6678 4499TIP3 H270072 6.269 0.964 0.017 -1.5351 0.6433 1.2352 4500TIP3 OH270073 4.709 8.553 10.637 0.0704 -0.2945 0.2162 4500TIP3 H170074 4.677 8.496 10.567 0.5552 1.4563 -1.5258 4500TIP3 H270075 4.799 8.572 10.613 -0.4100 2.0963 0.0801 4501TIP3 OH270076 10.200 1.370 11.617 0.4330 0.4544 0.2472 4501TIP3 H170077 10.131 1.339 11.676 -0.2680 0.4305 -0.5659 4501TIP3 H270078 10.227 1.292 11.568 -0.5865 0.8740 -1.0483 4502TIP3 OH270079 7.698 10.894 0.018 -0.3136 -0.2974 0.3786 4502TIP3 H170080 7.787 10.900 0.055 0.1808 -0.5670 -0.7374 4502TIP3 H270081 7.661 10.981 0.033 1.0744 0.6737 -1.4195 4503TIP3 OH270082 11.220 10.561 8.952 -0.0114 -0.3982 0.7272 4503TIP3 H170083 11.293 10.621 8.936 0.3968 -0.7206 1.3228 4503TIP3 H270084 11.204 10.569 9.046 0.1266 -1.2958 0.8375 4504TIP3 OH270085 5.852 10.916 12.877 -0.5063 -0.2907 -0.1480 4504TIP3 H170086 5.764 10.947 12.896 -0.1295 0.6679 0.1248 4504TIP3 H270087 5.909 10.970 12.933 0.1194 -2.4481 1.4611 4505TIP3 OH270088 10.187 5.092 11.251 0.3119 0.3034 -0.3280 4505TIP3 H170089 10.101 5.059 11.278 0.5038 0.8489 1.0457 4505TIP3 H270090 10.211 5.038 11.175 -1.1261 -0.0144 -0.5818 4506TIP3 OH270091 5.662 7.088 12.798 0.3100 -0.7035 0.0427 4506TIP3 H170092 5.744 7.044 12.777 2.1510 1.8244 1.4729 4506TIP3 H270093 5.624 7.035 12.869 0.7171 -1.8223 -0.5498 4507TIP3 OH270094 2.603 7.912 12.112 -0.6373 0.1135 -0.2728 4507TIP3 H170095 2.511 7.933 12.129 -0.5371 1.6272 -1.3687 4507TIP3 H270096 2.612 7.921 12.017 0.8947 1.1507 -0.0759 4508TIP3 OH270097 1.609 6.405 4.782 -0.7295 0.1574 0.0238 4508TIP3 H170098 1.599 6.324 4.832 0.5148 0.2157 0.4122 4508TIP3 H270099 1.543 6.464 4.818 0.4628 0.3837 2.0501 4509TIP3 OH270100 2.479 4.204 2.225 -0.0441 0.5669 -0.1696 4509TIP3 H170101 2.463 4.288 2.269 -2.5370 0.9989 -1.6961 4509TIP3 H270102 2.440 4.139 2.284 0.2644 0.6701 0.1551 4510TIP3 OH270103 2.785 9.099 8.895 0.6283 -0.2036 -0.1260 4510TIP3 H170104 2.828 9.075 8.813 -2.6059 -0.8708 -1.7885 4510TIP3 H270105 2.780 9.195 8.892 2.1813 -0.0871 0.2624 4511TIP3 OH270106 8.679 9.287 1.412 0.4796 0.3625 0.0489 4511TIP3 H170107 8.596 9.321 1.378 -0.4574 -1.0495 0.8419 4511TIP3 H270108 8.705 9.219 1.349 1.6321 1.5235 -0.7851 4512TIP3 OH270109 7.628 10.391 8.161 -0.7489 0.3534 -0.3228 4512TIP3 H170110 7.536 10.368 8.172 -0.3829 0.0228 2.6473 4512TIP3 H270111 7.634 10.483 8.185 -0.2900 0.3585 -0.4385 4513TIP3 OH270112 1.540 7.706 9.388 0.0350 0.0145 -0.1935 4513TIP3 H170113 1.565 7.630 9.441 2.3228 0.3506 -0.6550 4513TIP3 H270114 1.585 7.780 9.429 0.6960 0.5144 -1.7186 4514TIP3 OH270115 1.023 10.430 2.343 0.1358 -0.2955 -0.8721 4514TIP3 H170116 1.084 10.426 2.270 0.6777 2.8260 -0.7052 4514TIP3 H270117 1.076 10.412 2.420 0.2612 -0.3376 -0.9689 4515TIP3 OH270118 0.987 8.181 1.078 -0.7237 -0.4109 -0.1638 4515TIP3 H170119 0.975 8.119 1.149 -0.1428 -0.1140 0.1997 4515TIP3 H270120 0.923 8.250 1.096 0.8772 0.7789 1.3381 4516TIP3 OH270121 10.239 0.486 10.913 0.3382 -0.0744 -0.5851 4516TIP3 H170122 10.248 0.521 10.825 -0.3058 -0.9089 -0.9923 4516TIP3 H270123 10.258 0.393 10.905 1.2672 0.0115 0.3519 4517TIP3 OH270124 0.337 4.649 10.658 -0.0583 0.7320 0.3848 4517TIP3 H170125 0.430 4.639 10.680 -0.1744 -0.7941 0.2895 4517TIP3 H270126 0.291 4.624 10.739 -0.3953 0.5029 0.1219 4518TIP3 OH270127 11.476 1.488 0.489 -0.4265 -0.2930 0.2923 4518TIP3 H170128 11.520 1.572 0.480 1.7951 -1.5187 -1.2358 4518TIP3 H270129 11.446 1.486 0.580 2.3401 0.8703 1.3361 4519TIP3 OH270130 4.994 4.659 11.784 -0.1098 -0.4250 -0.3541 4519TIP3 H170131 4.959 4.744 11.809 -0.1654 -0.8901 1.2595 4519TIP3 H270132 4.919 4.600 11.784 0.3348 -1.0772 1.5258 4520TIP3 OH270133 7.522 2.508 0.417 0.0048 0.9551 0.4076 4520TIP3 H170134 7.610 2.517 0.381 -0.0440 1.7588 0.4866 4520TIP3 H270135 7.529 2.436 0.480 0.9974 2.0908 1.6522 4521TIP3 OH270136 0.257 4.508 8.529 -0.0569 0.1556 -0.1032 4521TIP3 H170137 0.215 4.574 8.584 -2.4864 -1.6491 0.4131 4521TIP3 H270138 0.265 4.431 8.586 0.4863 -0.7218 -1.3129 4522TIP3 OH270139 10.512 6.240 8.948 -0.0312 -0.0041 -0.3138 4522TIP3 H170140 10.433 6.185 8.941 0.3014 -0.7795 1.4671 4522TIP3 H270141 10.499 6.291 9.028 2.1279 -1.6822 1.2216 4523TIP3 OH270142 7.618 11.087 2.339 -0.2608 -0.0644 0.0254 4523TIP3 H170143 7.589 10.997 2.354 -0.4939 -0.0283 -0.2009 4523TIP3 H270144 7.670 11.083 2.259 1.7065 -0.4096 1.2542 4524TIP3 OH270145 10.762 1.800 8.787 0.0728 0.3327 0.8553 4524TIP3 H170146 10.731 1.713 8.762 -1.9420 0.7016 1.8131 4524TIP3 H270147 10.744 1.855 8.711 -1.1699 0.4143 1.1839 4525TIP3 OH270148 3.104 3.816 8.732 0.1578 0.5440 -0.3599 4525TIP3 H170149 3.073 3.849 8.648 0.8090 -0.3171 -0.9528 4525TIP3 H270150 3.198 3.801 8.719 0.7907 2.5326 1.1993 4526TIP3 OH270151 11.438 6.781 10.609 0.1357 0.0644 -0.3831 4526TIP3 H170152 11.434 6.714 10.540 1.6317 -0.6117 0.1512 4526TIP3 H270153 11.530 6.806 10.612 0.0756 0.1562 1.3163 4527TIP3 OH270154 6.971 2.206 1.135 -0.7678 0.1202 -0.4375 4527TIP3 H170155 6.879 2.180 1.136 -0.6648 -0.2363 -0.0319 4527TIP3 H270156 6.974 2.286 1.189 -0.5000 -1.0762 1.4230 4528TIP3 OH270157 8.872 9.388 10.554 0.2286 -0.1037 0.4990 4528TIP3 H170158 8.925 9.360 10.628 -1.9235 1.4119 2.7585 4528TIP3 H270159 8.930 9.446 10.504 1.5257 -0.5998 1.3726 4529TIP3 OH270160 1.794 5.870 12.176 0.1225 0.2973 -0.2597 4529TIP3 H170161 1.727 5.919 12.129 -0.2784 0.2421 0.2436 4529TIP3 H270162 1.773 5.883 12.268 0.3829 -0.3084 -0.1060 4530TIP3 OH270163 9.497 1.964 12.489 -0.1910 0.2506 -0.3248 4530TIP3 H170164 9.590 1.957 12.510 -0.3820 -0.1583 0.3923 4530TIP3 H270165 9.456 1.890 12.533 -0.8825 0.5117 -0.5139 4531TIP3 OH270166 3.053 8.455 13.110 0.3146 -0.3043 -0.0685 4531TIP3 H170167 3.062 8.543 13.145 0.8452 -0.2335 -0.3690 4531TIP3 H270168 3.124 8.405 13.152 -0.5565 -0.8331 0.8245 4532TIP3 OH270169 10.146 7.836 3.069 -0.3388 0.0571 0.0211 4532TIP3 H170170 10.140 7.924 3.106 0.1091 -1.0295 2.9288 4532TIP3 H270171 10.073 7.789 3.107 0.6634 -1.3761 0.2482 4533TIP3 OH270172 0.163 7.707 11.265 -0.2089 -0.9769 -0.4969 4533TIP3 H170173 0.129 7.636 11.210 2.9497 -3.2067 0.1367 4533TIP3 H270174 0.189 7.664 11.347 1.2455 0.9995 0.1579 4534TIP3 OH270175 5.002 1.920 13.311 -0.4218 -0.4376 -0.4460 4534TIP3 H170176 4.916 1.881 13.298 -0.7749 0.4610 -0.8545 4534TIP3 H270177 4.998 2.003 13.265 0.3105 0.0928 0.4110 4535TIP3 OH270178 8.394 9.875 9.640 0.4764 -0.2912 -0.0255 4535TIP3 H170179 8.469 9.873 9.700 0.1456 0.8888 0.4507 4535TIP3 H270180 8.319 9.893 9.696 -0.2059 -1.5997 -0.4847 4536TIP3 OH270181 1.630 5.001 1.009 0.2935 0.2348 -0.1136 4536TIP3 H170182 1.720 5.001 1.041 1.1587 3.1624 -2.1504 4536TIP3 H270183 1.581 5.054 1.072 0.1572 -0.6335 0.5262 4537TIP3 OH270184 0.021 4.502 12.750 -0.0304 0.2622 -0.6394 4537TIP3 H170185 0.083 4.470 12.684 2.8180 0.3326 1.7948 4537TIP3 H270186 0.066 4.576 12.791 -1.4304 -0.0783 1.6884 4538TIP3 OH270187 7.866 4.197 10.163 0.0623 0.4631 0.2638 4538TIP3 H170188 7.908 4.119 10.200 -0.4285 0.3523 0.5946 4538TIP3 H270189 7.777 4.169 10.145 0.4058 0.3865 -1.4272 4539TIP3 OH270190 9.776 5.269 11.161 -0.1250 0.1304 0.4301 4539TIP3 H170191 9.833 5.241 11.232 2.7247 2.1458 -0.8809 4539TIP3 H270192 9.735 5.349 11.194 0.2590 0.4000 0.2619 4540TIP3 OH270193 4.766 0.458 10.209 0.6135 0.5584 0.0509 4540TIP3 H170194 4.691 0.517 10.213 1.1358 1.2144 0.2882 4540TIP3 H270195 4.816 0.489 10.133 -0.4020 -1.1675 -1.4222 4541TIP3 OH270196 2.659 8.507 2.887 0.8228 -0.4115 -0.5252 4541TIP3 H170197 2.694 8.527 2.800 0.9851 -0.2075 -0.4130 4541TIP3 H270198 2.737 8.491 2.941 0.7279 -0.4043 -0.3867 4542TIP3 OH270199 10.478 6.570 3.987 -0.7431 0.3776 0.1629 4542TIP3 H170200 10.385 6.567 4.010 -0.5796 1.9646 1.1245 4542TIP3 H270201 10.518 6.625 4.055 1.2205 -1.6753 0.8086 4543TIP3 OH270202 9.205 6.060 8.928 0.2887 0.0340 -0.0429 4543TIP3 H170203 9.162 5.986 8.971 1.7150 -1.8094 -1.5679 4543TIP3 H270204 9.134 6.111 8.890 -0.7035 -1.3883 -0.1791 4544TIP3 OH270205 8.759 11.283 10.382 0.2563 0.1952 0.3734 4544TIP3 H170206 8.758 11.379 10.372 0.4722 0.2356 0.7129 4544TIP3 H270207 8.741 11.250 10.294 1.4676 0.5359 -0.0221 4545TIP3 OH270208 -0.012 3.892 13.195 -0.6428 0.4469 -0.1362 4545TIP3 H170209 0.029 3.823 13.247 -1.8714 -0.4855 -0.3620 4545TIP3 H270210 0.053 3.912 13.127 -0.2317 -0.4457 -0.0187 4546TIP3 OH270211 2.723 7.196 2.445 0.4703 -0.9721 0.0426 4546TIP3 H170212 2.689 7.221 2.359 1.5354 0.1283 -0.0832 4546TIP3 H270213 2.657 7.136 2.480 1.3763 -3.7970 -2.7069 4547TIP3 OH270214 8.161 3.866 9.198 -0.3254 -0.3523 -0.3172 4547TIP3 H170215 8.156 3.801 9.128 -2.0768 -0.1991 -0.3756 4547TIP3 H270216 8.209 3.939 9.160 -1.3086 -0.2436 -1.4143 4548TIP3 OH270217 4.528 7.405 9.058 0.0062 0.5188 -0.4022 4548TIP3 H170218 4.618 7.394 9.090 0.0888 -1.5159 -1.1942 4548TIP3 H270219 4.525 7.353 8.978 -2.1249 -0.1759 0.0760 4549TIP3 OH270220 1.019 9.985 9.660 0.1431 -0.3525 -0.3662 4549TIP3 H170221 1.094 10.035 9.630 1.0771 -0.6197 1.3765 4549TIP3 H270222 1.052 9.933 9.733 -1.9198 0.2152 1.0804 4550TIP3 OH270223 5.264 11.069 1.653 -0.1621 -0.4164 -0.3404 4550TIP3 H170224 5.200 11.028 1.594 1.1696 -0.3209 -1.9462 4550TIP3 H270225 5.260 11.162 1.632 1.2441 -0.5370 -1.2723 4551TIP3 OH270226 6.066 9.581 9.315 0.1210 0.2387 -0.1812 4551TIP3 H170227 6.105 9.663 9.346 0.6670 -0.4172 0.9704 4551TIP3 H270228 6.119 9.557 9.239 -0.8438 1.5753 -1.3042 4552TIP3 OH270229 10.857 10.091 13.432 -0.3361 0.2803 -0.2451 4552TIP3 H170230 10.851 10.091 13.336 0.8508 1.4101 -0.3519 4552TIP3 H270231 10.929 10.031 13.451 0.6517 1.4197 -0.2119 4553TIP3 OH270232 11.281 4.493 8.379 -0.1510 -0.7740 0.1833 4553TIP3 H170233 11.253 4.451 8.460 -1.9538 1.3782 0.8033 4553TIP3 H270234 11.354 4.441 8.348 0.7233 -1.5741 3.2845 4554TIP3 OH270235 11.495 5.569 0.629 0.1881 0.6136 0.2519 4554TIP3 H170236 11.441 5.521 0.566 -2.0527 1.0959 1.6891 4554TIP3 H270237 11.519 5.650 0.584 -1.0563 0.7852 -0.1493 4555TIP3 OH270238 5.727 10.230 12.068 -0.3659 0.7071 -0.6999 4555TIP3 H170239 5.748 10.295 12.002 0.1685 -0.5406 -1.8113 4555TIP3 H270240 5.652 10.182 12.031 -1.3834 1.2849 0.5340 4556TIP3 OH270241 8.375 4.069 1.386 -0.0996 0.0701 0.0016 4556TIP3 H170242 8.415 3.982 1.392 -1.2870 -0.7654 -2.8120 4556TIP3 H270243 8.353 4.091 1.477 0.8353 -2.2396 0.8729 4557TIP3 OH270244 6.012 1.735 10.650 0.5074 -0.6632 0.0520 4557TIP3 H170245 6.084 1.775 10.700 0.3260 1.7144 -1.4444 4557TIP3 H270246 5.937 1.742 10.709 0.7852 -0.0213 0.3501 4558TIP3 OH270247 11.169 1.220 1.025 0.2252 0.1932 0.0707 4558TIP3 H170248 11.224 1.145 0.999 0.8775 -0.1968 2.2747 4558TIP3 H270249 11.226 1.272 1.082 -0.0289 2.7552 -1.8720 4559TIP3 OH270250 0.365 4.616 2.359 -0.5961 0.2691 -0.1947 4559TIP3 H170251 0.387 4.524 2.374 -0.7900 0.0939 -0.9252 4559TIP3 H270252 0.448 4.657 2.332 -0.4819 0.3435 0.2572 4560TIP3 OH270253 3.326 3.797 1.944 -0.1247 -0.1010 0.3956 4560TIP3 H170254 3.319 3.774 1.852 -1.1996 -1.5005 0.7920 4560TIP3 H270255 3.318 3.714 1.991 -0.2896 0.6518 1.7758 4561TIP3 OH270256 7.820 6.139 2.374 -0.1764 -0.2277 0.0130 4561TIP3 H170257 7.774 6.118 2.456 -2.2580 0.4532 -0.9282 4561TIP3 H270258 7.853 6.054 2.343 -1.1693 -0.8135 0.5128 4562TIP3 OH270259 0.012 2.160 10.704 -1.0561 0.5389 1.0281 4562TIP3 H170260 0.081 2.125 10.761 0.2664 -0.2729 -0.9813 4562TIP3 H270261 0.059 2.200 10.630 -2.5849 -3.3740 -2.4111 4563TIP3 OH270262 9.166 4.597 12.027 -0.3391 -0.2102 -0.1416 4563TIP3 H170263 9.259 4.581 12.040 -0.5726 -0.5552 1.3442 4563TIP3 H270264 9.150 4.682 12.067 -0.6361 -0.0793 -0.5261 4564TIP3 OH270265 7.024 6.235 10.469 -0.5623 0.5097 -0.0294 4564TIP3 H170266 7.060 6.209 10.384 1.6296 0.1555 0.9307 4564TIP3 H270267 7.051 6.326 10.479 -0.4490 0.4228 0.4654 4565TIP3 OH270268 3.619 6.215 10.991 0.2125 -0.7660 -0.6273 4565TIP3 H170269 3.567 6.168 11.055 1.5940 0.1224 1.2625 4565TIP3 H270270 3.665 6.282 11.042 -0.4965 1.6493 -2.9303 4566TIP3 OH270271 11.042 1.948 4.004 -0.2943 1.0788 0.1283 4566TIP3 H170272 10.957 1.961 3.962 -1.1178 -1.6341 0.7343 4566TIP3 H270273 11.100 1.917 3.933 -0.4701 0.7192 0.1379 4567TIP3 OH270274 1.883 10.782 9.491 -0.9844 -0.2198 0.1022 4567TIP3 H170275 1.789 10.790 9.503 -0.8905 -1.5678 2.3290 4567TIP3 H270276 1.908 10.705 9.542 1.1092 -0.9839 -1.8566 4568TIP3 OH270277 8.196 1.776 13.225 0.0446 -0.3220 -0.0511 4568TIP3 H170278 8.130 1.707 13.218 -0.1894 -0.5188 2.9334 4568TIP3 H270279 8.277 1.729 13.242 0.7519 0.0142 -2.1354 4569TIP3 OH270280 9.997 4.678 0.542 -0.1333 -0.2434 0.7888 4569TIP3 H170281 10.065 4.680 0.610 -0.3046 1.2847 0.9446 4569TIP3 H270282 10.007 4.761 0.496 -0.2435 -1.1128 -0.8596 4570TIP3 OH270283 1.572 9.227 10.253 0.2779 -0.0328 -0.1795 4570TIP3 H170284 1.504 9.168 10.219 1.7642 -1.6548 -0.4563 4570TIP3 H270285 1.577 9.297 10.187 -0.9674 0.0124 -0.2539 4571TIP3 OH270286 1.489 8.309 1.346 -0.5266 -0.1395 -0.0682 4571TIP3 H170287 1.507 8.231 1.399 -0.7965 0.0517 0.3097 4571TIP3 H270288 1.498 8.382 1.406 -1.7048 0.0231 -0.0623 4572TIP3 OH270289 4.036 5.810 11.623 -0.1368 0.4051 0.3784 4572TIP3 H170290 3.969 5.743 11.610 -0.6775 0.8856 0.6422 4572TIP3 H270291 4.119 5.763 11.614 -0.5036 -0.1890 -0.0005 4573TIP3 OH270292 1.136 5.272 11.068 0.2123 -0.4477 0.2070 4573TIP3 H170293 1.120 5.220 10.989 2.3128 -0.5104 -0.2380 4573TIP3 H270294 1.097 5.221 11.139 -0.4028 -1.1223 -0.5912 4574TIP3 OH270295 4.323 8.144 9.898 -0.4404 0.3249 0.2030 4574TIP3 H170296 4.288 8.112 9.982 -3.1704 -0.1799 -0.9981 4574TIP3 H270297 4.315 8.068 9.839 2.7298 0.2305 -0.2686 4575TIP3 OH270298 2.085 11.378 1.887 -1.0093 -0.0944 0.3842 4575TIP3 H170299 2.148 11.442 1.853 1.1099 -1.1129 2.1648 4575TIP3 H270300 2.060 11.326 1.810 1.4677 -0.5680 -0.2032 4576TIP3 OH270301 0.719 11.243 12.443 -0.0124 0.3585 0.8193 4576TIP3 H170302 0.767 11.171 12.483 -0.1241 -0.3225 -0.2217 4576TIP3 H270303 0.783 11.314 12.435 0.8615 -0.5503 -0.5967 4577TIP3 OH270304 2.752 4.351 10.914 0.2248 0.1212 -0.1422 4577TIP3 H170305 2.790 4.436 10.891 -1.1107 0.3071 -1.9162 4577TIP3 H270306 2.668 4.350 10.868 -1.2419 -0.8874 2.3924 4578TIP3 OH270307 11.163 1.731 12.714 -0.0234 -0.4169 0.5176 4578TIP3 H170308 11.079 1.766 12.685 0.4584 0.3735 0.0132 4578TIP3 H270309 11.141 1.666 12.781 -0.9762 0.9358 1.5754 4579TIP3 OH270310 4.509 2.508 11.108 0.0085 -0.6621 0.3905 4579TIP3 H170311 4.448 2.574 11.142 0.6861 -0.9421 2.2899 4579TIP3 H270312 4.593 2.533 11.145 0.0773 -3.2372 2.1915 4580TIP3 OH270313 6.584 7.648 12.892 0.2585 -0.1176 -0.0395 4580TIP3 H170314 6.534 7.691 12.822 0.8857 2.0168 0.7783 4580TIP3 H270315 6.648 7.594 12.845 -1.4474 -1.3505 -1.0896 4581TIP3 OH270316 7.387 1.749 11.012 -0.6394 -0.4500 0.1690 4581TIP3 H170317 7.422 1.684 10.951 -0.9576 -2.1596 1.7373 4581TIP3 H270318 7.326 1.801 10.959 0.9737 -0.1995 -1.5512 4582TIP3 OH270319 6.569 7.943 0.346 0.6867 0.1901 -0.2067 4582TIP3 H170320 6.598 7.913 0.260 0.7454 -0.8728 0.1671 4582TIP3 H270321 6.644 7.928 0.403 -0.2923 -1.9862 0.6396 4583TIP3 OH270322 9.475 5.037 11.634 0.1706 0.3880 -0.4438 4583TIP3 H170323 9.531 4.974 11.678 -0.0014 -0.3352 -1.2240 4583TIP3 H270324 9.387 5.000 11.642 0.0437 0.6239 -0.7403 4584TIP3 OH270325 3.125 1.932 10.398 0.4250 -0.0736 -0.3741 4584TIP3 H170326 3.102 1.969 10.313 0.5718 -0.9365 -0.8047 4584TIP3 H270327 3.184 1.995 10.438 1.1067 -0.1046 -1.3198 4585TIP3 OH270328 4.500 6.976 12.041 -0.3494 0.0406 0.0141 4585TIP3 H170329 4.566 6.933 12.096 -0.8033 -0.9882 -0.2157 4585TIP3 H270330 4.456 6.904 11.997 -1.6918 0.6999 0.2261 4586TIP3 OH270331 5.184 2.182 0.124 0.8090 0.2829 -0.3524 4586TIP3 H170332 5.235 2.222 0.195 1.6913 -1.6860 0.1765 4586TIP3 H270333 5.250 2.148 0.063 0.0736 0.2064 -1.1269 4587TIP3 OH270334 0.952 8.272 2.309 0.0954 -0.1428 0.0064 4587TIP3 H170335 0.999 8.198 2.346 -0.2645 0.2276 1.2520 4587TIP3 H270336 0.871 8.235 2.275 -0.2848 -0.2707 1.0203 4588TIP3 OH270337 1.266 7.205 0.181 0.6742 0.6463 0.0938 4588TIP3 H170338 1.248 7.269 0.250 -2.1467 -1.2674 1.3508 4588TIP3 H270339 1.201 7.223 0.113 2.0067 1.1321 -1.0909 4589TIP3 OH270340 0.465 7.150 3.115 0.1772 0.0762 0.3537 4589TIP3 H170341 0.401 7.191 3.057 1.2354 -0.5967 -1.4024 4589TIP3 H270342 0.446 7.057 3.111 1.6811 -0.2294 -0.8397 4590TIP3 OH270343 1.121 1.741 12.386 -0.0113 0.2522 -0.7379 4590TIP3 H170344 1.207 1.747 12.345 0.0492 -0.3278 -0.7048 4590TIP3 H270345 1.133 1.777 12.474 0.1414 0.3913 -0.8158 4591TIP3 OH270346 2.259 8.427 12.741 -0.2152 -0.3409 -0.5702 4591TIP3 H170347 2.213 8.435 12.824 0.4863 -1.0285 -0.1046 4591TIP3 H270348 2.250 8.514 12.701 -0.1087 0.1702 0.4682 4592TIP3 OH270349 4.555 8.785 10.295 -0.6558 0.4084 0.8709 4592TIP3 H170350 4.542 8.820 10.207 -0.6471 0.0357 0.7217 4592TIP3 H270351 4.650 8.785 10.307 -0.6546 0.4117 0.8624 4593TIP3 OH270352 6.248 4.078 13.334 -0.1873 -0.1500 0.0305 4593TIP3 H170353 6.236 4.149 13.396 -0.4453 1.1989 -1.4940 4593TIP3 H270354 6.343 4.061 13.334 0.0935 1.2632 -0.6783 4594TIP3 OH270355 2.051 5.204 1.176 0.2493 0.2474 0.0695 4594TIP3 H170356 2.001 5.285 1.165 0.3081 0.1193 -1.2320 4594TIP3 H270357 2.142 5.231 1.162 0.2091 -0.1496 -1.0357 4595TIP3 OH270358 4.635 6.519 9.417 0.4615 0.2447 0.0291 4595TIP3 H170359 4.721 6.496 9.451 -0.7300 -1.9848 1.7661 4595TIP3 H270360 4.619 6.457 9.346 -0.4121 -0.5400 0.8887 4596TIP3 OH270361 4.261 5.904 2.830 -0.3120 0.1757 0.0203 4596TIP3 H170362 4.267 5.995 2.801 -1.5277 0.7134 1.3580 4596TIP3 H270363 4.307 5.903 2.913 2.0911 -1.0873 -1.2178 4597TIP3 OH270364 5.225 9.885 4.062 0.4559 -0.2636 -0.9462 4597TIP3 H170365 5.278 9.947 4.111 0.4184 -0.7919 -0.2214 4597TIP3 H270366 5.287 9.819 4.032 0.2067 -1.0120 0.1063 4598TIP3 OH270367 0.899 9.409 12.986 0.1335 0.2144 0.6806 4598TIP3 H170368 0.826 9.442 13.038 -1.8593 -1.2097 -1.0642 4598TIP3 H270369 0.911 9.474 12.917 -1.4707 -0.8900 -0.7096 4599TIP3 OH270370 3.605 6.619 11.841 0.2940 0.3037 -0.3523 4599TIP3 H170371 3.696 6.644 11.854 0.2828 1.3809 -1.9543 4599TIP3 H270372 3.590 6.632 11.747 -1.5628 0.4074 -0.0866 4600TIP3 OH270373 3.757 3.817 9.846 0.2677 0.0640 0.4714 4600TIP3 H170374 3.711 3.759 9.907 0.3039 0.3658 0.7913 4600TIP3 H270375 3.770 3.897 9.896 0.1521 0.3746 0.0065 4601TIP3 OH270376 2.627 6.421 10.270 -0.1151 -0.1258 0.1618 4601TIP3 H170377 2.685 6.404 10.196 0.5538 1.2526 0.3346 4601TIP3 H270378 2.632 6.341 10.323 1.1249 -0.2795 -0.1526 4602TIP3 OH270379 0.691 7.828 2.309 0.5376 -0.2639 0.0698 4602TIP3 H170380 0.711 7.788 2.393 -0.6453 0.9089 0.9384 4602TIP3 H270381 0.753 7.787 2.248 1.8675 -0.6455 1.6142 4603TIP3 OH270382 2.591 4.002 11.459 0.0997 -0.1171 0.3222 4603TIP3 H170383 2.626 4.090 11.470 -1.3591 0.3720 1.5347 4603TIP3 H270384 2.575 3.972 11.549 2.1388 -2.3234 0.0345 4604TIP3 OH270385 5.766 4.168 9.425 -0.1062 0.0840 -0.0162 4604TIP3 H170386 5.777 4.249 9.375 0.5399 -0.1680 -0.2940 4604TIP3 H270387 5.849 4.156 9.470 -0.4496 -0.0526 0.5995 4605TIP3 OH270388 0.492 7.685 10.566 0.5548 0.2297 -0.4874 4605TIP3 H170389 0.527 7.694 10.478 0.7309 0.2445 -0.4152 4605TIP3 H270390 0.568 7.692 10.624 0.4395 0.2281 -0.3339 4606TIP3 OH270391 4.416 4.169 13.118 0.6901 -0.1642 -0.2462 4606TIP3 H170392 4.497 4.133 13.084 1.7524 0.4740 1.4834 4606TIP3 H270393 4.407 4.131 13.205 -1.0642 -0.4734 -0.5271 4607TIP3 OH270394 3.938 5.965 9.843 0.0109 -0.0492 -0.3812 4607TIP3 H170395 3.910 6.027 9.911 3.2794 0.5773 0.6113 4607TIP3 H270396 3.923 5.879 9.881 0.1346 0.2622 0.3983 4608TIP3 OH270397 9.135 3.423 11.270 -0.0273 0.0975 -0.2191 4608TIP3 H170398 9.089 3.503 11.246 0.3568 0.8743 1.4496 4608TIP3 H270399 9.165 3.386 11.187 0.3742 2.0381 -0.9865 4609TIP3 OH270400 2.583 5.059 9.750 -0.2400 0.1512 -0.2913 4609TIP3 H170401 2.553 5.043 9.660 -0.9864 0.3928 -0.0904 4609TIP3 H270402 2.571 5.153 9.762 -2.3104 -0.2059 0.8221 4610TIP3 OH270403 7.965 8.551 0.399 -0.1362 -0.4105 0.3442 4610TIP3 H170404 7.970 8.474 0.343 0.9716 0.2217 -0.4747 4610TIP3 H270405 7.971 8.517 0.488 0.6752 -1.2475 -0.0150 4611TIP3 OH270406 2.730 6.505 8.666 0.4958 -0.5660 0.1561 4611TIP3 H170407 2.786 6.583 8.662 -0.6171 0.2080 -1.7945 4611TIP3 H270408 2.791 6.431 8.659 1.4692 0.1740 0.6674 4612TIP3 OH270409 1.029 5.977 9.494 -0.1960 0.4251 -0.1531 4612TIP3 H170410 0.982 5.894 9.479 0.3969 0.1391 -0.4736 4612TIP3 H270411 0.983 6.041 9.440 -2.4688 0.9878 2.2770 4613TIP3 OH270412 4.968 7.691 10.624 -0.7330 0.2299 0.7414 4613TIP3 H170413 4.994 7.783 10.630 0.5486 0.0193 -0.9614 4613TIP3 H270414 4.873 7.693 10.609 -0.6744 1.2783 0.4751 4614TIP3 OH270415 10.925 9.437 11.845 -0.2912 0.2990 -0.0201 4614TIP3 H170416 10.924 9.450 11.940 -2.9624 -1.0753 0.2409 4614TIP3 H270417 10.875 9.511 11.810 -0.6910 -0.0377 -0.1710 4615TIP3 OH270418 4.521 9.307 9.288 -0.4427 0.3818 -0.1945 4615TIP3 H170419 4.542 9.361 9.212 -1.0781 -0.1546 -0.7651 4615TIP3 H270420 4.470 9.365 9.345 -0.1080 0.7368 -0.2549 4616TIP3 OH270421 1.749 1.565 9.992 -0.6679 0.0949 0.2368 4616TIP3 H170422 1.821 1.560 9.929 0.1816 1.7977 1.0225 4616TIP3 H270423 1.759 1.487 10.046 0.9722 0.6058 0.7141 4617TIP3 OH270424 3.104 10.323 9.237 -0.6192 -0.3851 -0.2393 4617TIP3 H170425 3.130 10.384 9.306 1.0568 1.5266 -2.3950 4617TIP3 H270426 3.032 10.367 9.193 -0.8986 -1.0438 -0.4457 4618TIP3 OH270427 9.879 0.178 11.308 0.1288 -0.0019 -0.3171 4618TIP3 H170428 9.838 0.258 11.277 -1.1747 -1.0146 -1.3489 4618TIP3 H270429 9.875 0.184 11.404 2.0886 2.1148 -0.2955 4619TIP3 OH270430 0.038 5.027 10.511 -0.4060 -0.0678 -0.2993 4619TIP3 H170431 -0.011 5.091 10.459 0.4788 0.1524 -0.8907 4619TIP3 H270432 0.117 5.011 10.460 0.4184 0.0331 0.9053 4620TIP3 OH270433 9.921 4.080 10.143 -0.1632 -0.2599 -0.5235 4620TIP3 H170434 9.859 4.136 10.191 0.4942 -0.9591 1.1971 4620TIP3 H270435 9.904 3.992 10.176 -1.1849 -1.1693 -3.2023 4621TIP3 OH270436 9.877 5.801 8.972 -0.0144 -0.1580 0.1998 4621TIP3 H170437 9.862 5.847 8.889 -0.1971 0.8659 0.7878 4621TIP3 H270438 9.934 5.728 8.949 -1.4545 -0.9310 -1.1396 4622TIP3 OH270439 10.893 7.330 13.536 0.3466 -0.2673 -0.6959 4622TIP3 H170440 10.879 7.420 13.508 0.4999 -0.7803 -2.5149 4622TIP3 H270441 10.988 7.320 13.538 0.3846 0.0683 1.1618 4623TIP3 OH270442 4.411 10.508 11.761 -0.2245 0.0806 0.0472 4623TIP3 H170443 4.351 10.497 11.687 -0.3117 1.8854 -0.1843 4623TIP3 H270444 4.492 10.466 11.732 -1.2952 -2.4109 0.3663 4624TIP3 OH270445 2.038 10.130 10.036 -0.1046 0.1738 -0.4903 4624TIP3 H170446 2.023 10.220 10.006 0.5224 0.5730 0.3637 4624TIP3 H270447 1.961 10.110 10.089 -0.5122 -0.0052 -1.1330 4625TIP3 OH270448 0.459 3.560 9.044 0.4356 0.0142 0.2182 4625TIP3 H170449 0.415 3.528 8.965 0.1919 0.6190 0.1023 4625TIP3 H270450 0.432 3.651 9.051 1.9309 0.5173 -0.0461 4626TIP3 OH270451 10.486 6.534 9.115 0.8478 0.1012 0.1671 4626TIP3 H170452 10.482 6.604 9.050 1.1809 -0.1569 -0.1371 4626TIP3 H270453 10.399 6.492 9.111 0.4823 0.7862 0.6922 4627TIP3 OH270454 4.054 7.047 12.899 0.6282 0.1675 -0.0868 4627TIP3 H170455 4.080 7.103 12.826 2.0703 0.2081 0.4381 4627TIP3 H270456 4.095 7.086 12.976 -0.3594 -0.2307 0.6720 4628TIP3 OH270457 4.333 5.960 9.252 0.3453 0.1282 0.5514 4628TIP3 H170458 4.335 6.004 9.166 0.8520 0.3068 0.6494 4628TIP3 H270459 4.322 5.867 9.231 -0.1675 0.2362 0.3196 4629TIP3 OH270460 10.075 4.865 9.070 -0.2244 0.1718 0.1118 4629TIP3 H170461 10.164 4.831 9.065 0.3977 1.6698 0.5025 4629TIP3 H270462 10.069 4.903 9.158 -1.6440 -0.8921 0.5309 4630TIP3 OH270463 1.430 5.589 0.320 0.5092 0.2140 -0.7966 4630TIP3 H170464 1.397 5.585 0.230 1.9275 -2.8207 -1.3283 4630TIP3 H270465 1.352 5.595 0.375 -0.4583 0.6436 -2.1880 4631TIP3 OH270466 2.495 7.867 11.433 0.4781 0.3452 -0.4528 4631TIP3 H170467 2.475 7.882 11.341 -1.6689 -1.5127 -0.3869 4631TIP3 H270468 2.505 7.772 11.441 1.9487 0.5745 1.0279 4632TIP3 OH270469 9.534 9.161 10.141 0.0704 -0.1548 0.5109 4632TIP3 H170470 9.472 9.091 10.162 -0.0968 0.0029 0.5442 4632TIP3 H270471 9.600 9.119 10.085 -0.6425 -0.0744 -0.4123 4633TIP3 OH270472 10.551 7.892 13.358 -0.3620 -0.5362 -0.2249 4633TIP3 H170473 10.557 7.798 13.340 -1.5842 -0.7378 0.2875 4633TIP3 H270474 10.569 7.900 13.451 0.8071 -0.1220 -0.4765 4634TIP3 OH270475 2.416 1.378 9.996 0.0150 -0.5099 0.2787 4634TIP3 H170476 2.352 1.414 9.936 -2.2400 -2.1316 1.5373 4634TIP3 H270477 2.462 1.311 9.945 -0.3473 -0.3666 -0.2394 4635TIP3 OH270478 11.061 9.483 13.454 0.2283 -0.5653 0.1099 4635TIP3 H170479 11.010 9.505 13.532 1.9111 -0.7987 1.3359 4635TIP3 H270480 11.144 9.530 13.466 0.8327 -1.2852 -1.1283 4636TIP3 OH270481 11.023 1.189 9.905 -1.0152 0.2175 -0.2920 4636TIP3 H170482 11.048 1.275 9.870 -0.0824 0.6805 1.4194 4636TIP3 H270483 11.054 1.127 9.839 -0.0725 1.0961 -0.7071 4637TIP3 OH270484 0.742 5.434 9.703 0.0092 0.1115 -0.4517 4637TIP3 H170485 0.723 5.356 9.652 0.0765 0.5445 -1.1530 4637TIP3 H270486 0.836 5.429 9.722 0.0377 0.0809 -0.6010 4638TIP3 OH270487 3.916 8.042 9.482 -0.2118 0.1484 -0.1111 4638TIP3 H170488 3.862 7.967 9.509 0.3397 0.5445 2.4204 4638TIP3 H270489 3.866 8.118 9.511 0.4757 0.6281 -0.1622 4639TIP3 OH270490 2.308 0.609 9.436 -0.3534 -0.7618 1.2020 4639TIP3 H170491 2.257 0.626 9.357 0.2272 0.8338 1.1353 4639TIP3 H270492 2.388 0.661 9.424 0.6235 -2.0366 1.9668 4640TIP3 OH270493 8.261 5.163 10.376 -0.2553 -0.2079 0.4887 4640TIP3 H170494 8.181 5.112 10.365 0.9250 -2.1529 0.5540 4640TIP3 H270495 8.298 5.169 10.288 -0.9944 1.7133 0.2420 4641TIP3 OH270496 10.050 7.447 10.087 0.0634 0.5125 -0.2537 4641TIP3 H170497 10.111 7.520 10.076 1.1526 -0.7032 -3.0211 4641TIP3 H270498 10.039 7.411 9.999 0.2136 -3.1430 1.0544 4642TIP3 OH270499 5.497 7.771 1.516 0.0382 0.6017 -0.0178 4642TIP3 H170500 5.466 7.704 1.456 1.2831 -0.2350 0.2362 4642TIP3 H270501 5.426 7.834 1.521 -1.5519 -1.1373 0.4239 4643TIP3 OH270502 1.711 11.122 12.548 0.2983 -0.2990 -0.1478 4643TIP3 H170503 1.615 11.123 12.558 0.2365 1.1386 -0.7025 4643TIP3 H270504 1.727 11.055 12.481 -0.1823 -1.5551 0.9413 4644TIP3 OH270505 1.071 8.287 12.521 0.0992 -0.2832 -0.5773 4644TIP3 H170506 1.041 8.197 12.508 -0.1801 -0.3727 0.5649 4644TIP3 H270507 1.154 8.278 12.568 -2.4640 -0.0154 4.7672 4645TIP3 OH270508 0.099 10.298 11.747 -0.4292 -0.1892 0.1371 4645TIP3 H170509 0.085 10.346 11.665 -1.3465 0.8775 0.8749 4645TIP3 H270510 0.018 10.249 11.760 -0.8822 0.7587 1.0843 4646TIP3 OH270511 8.563 5.660 12.957 0.1528 -0.4941 -0.2936 4646TIP3 H170512 8.533 5.746 12.928 0.0607 0.2771 1.9183 4646TIP3 H270513 8.567 5.608 12.876 1.2331 1.8428 -1.8666 4647TIP3 OH270514 8.013 9.240 10.409 0.3125 0.2468 -0.6334 4647TIP3 H170515 8.094 9.233 10.459 0.8566 0.7049 -1.4239 4647TIP3 H270516 7.986 9.149 10.394 -0.1521 0.1031 0.9108 4648TIP3 OH270517 1.311 5.616 9.042 0.9028 -0.3005 -0.1358 4648TIP3 H170518 1.279 5.644 9.128 0.0649 0.4967 -0.6924 4648TIP3 H270519 1.388 5.671 9.026 -0.0725 0.9673 -0.7200 4649TIP3 OH270520 1.582 4.851 9.130 0.3014 0.2390 0.3636 4649TIP3 H170521 1.490 4.834 9.111 0.2392 -0.2015 1.0348 4649TIP3 H270522 1.613 4.899 9.053 -0.9973 2.2800 1.0380 4650TIP3 OH270523 0.422 4.979 8.773 -0.1685 0.1566 -0.0268 4650TIP3 H170524 0.341 4.959 8.726 -1.5347 1.5417 1.5965 4650TIP3 H270525 0.434 4.904 8.832 -1.9491 1.1970 1.7847 4651TIP3 OH270526 3.484 5.626 9.172 -0.3668 0.2167 -0.7066 4651TIP3 H170527 3.420 5.574 9.124 -0.6115 -0.0260 -0.1159 4651TIP3 H270528 3.564 5.574 9.170 -0.8153 -0.5353 0.5338 4652TIP3 OH270529 10.197 7.233 12.802 -0.2945 -0.3555 -0.1151 4652TIP3 H170530 10.208 7.260 12.893 -2.7532 1.0975 -0.1612 4652TIP3 H270531 10.269 7.277 12.755 -0.8780 1.5254 0.6800 4653TIP3 OH270532 5.532 7.369 10.685 -0.3836 -0.1761 -0.0644 4653TIP3 H170533 5.548 7.325 10.602 -0.2331 -0.6724 0.2229 4653TIP3 H270534 5.514 7.298 10.747 1.0905 0.0705 0.6843 4654TIP3 OH270535 6.588 3.550 0.305 -0.4265 0.7109 -0.4251 4654TIP3 H170536 6.566 3.466 0.344 -1.3825 1.5538 0.9560 4654TIP3 H270537 6.683 3.549 0.297 -0.2082 0.3614 1.7190 4655TIP3 OH270538 2.854 9.281 2.586 0.1995 0.2496 -0.2044 4655TIP3 H170539 2.824 9.244 2.669 2.1103 -0.2992 0.2850 4655TIP3 H270540 2.782 9.265 2.525 -0.0954 -1.9301 0.6437 4656TIP3 OH270541 1.625 1.713 12.805 0.1436 -0.0757 -0.4179 4656TIP3 H170542 1.588 1.729 12.718 -0.0524 -0.9565 -0.5013 4656TIP3 H270543 1.679 1.635 12.795 0.3084 -0.0487 0.2011 4657TIP3 OH270544 1.028 1.251 10.724 -0.0176 -0.0811 -0.0451 4657TIP3 H170545 1.043 1.346 10.728 -0.0037 -0.0683 -0.3750 4657TIP3 H270546 0.943 1.242 10.681 -0.5825 -0.1819 1.0559 4658TIP3 OH270547 2.180 3.528 11.472 0.5602 0.0048 0.7977 4658TIP3 H170548 2.205 3.607 11.520 0.5226 -0.2760 1.2821 4658TIP3 H270549 2.253 3.511 11.413 -0.3610 1.6726 -0.9484 4659TIP3 OH270550 10.699 10.934 12.015 0.5417 1.1288 -0.0555 4659TIP3 H170551 10.729 10.972 12.097 0.2302 1.0363 0.1050 4659TIP3 H270552 10.603 10.936 12.022 0.5186 0.8420 -0.2859 4660TIP3 OH270553 3.647 7.654 9.650 -0.1123 0.0346 -0.0891 4660TIP3 H170554 3.599 7.622 9.726 1.3691 0.5215 1.1041 4660TIP3 H270555 3.601 7.734 9.624 0.0381 0.4818 1.0081 4661TIP3 OH270556 1.602 3.611 2.244 -0.2783 0.0927 -0.1214 4661TIP3 H170557 1.515 3.644 2.265 -0.0534 -0.6320 2.2647 4661TIP3 H270558 1.643 3.680 2.192 -2.1726 0.5238 -1.1113 4662TIP3 OH270559 2.961 4.395 0.605 -1.0552 0.0206 0.0393 4662TIP3 H170560 2.955 4.299 0.600 -0.5534 -0.0075 -0.0592 4662TIP3 H270561 2.956 4.423 0.514 0.9124 -0.0472 -0.1154 4663TIP3 OH270562 4.259 5.263 13.191 0.0848 0.2949 -0.2099 4663TIP3 H170563 4.268 5.193 13.127 -0.1226 -1.7942 1.8774 4663TIP3 H270564 4.168 5.292 13.183 0.2377 0.5205 -1.2483 4664TIP3 OH270565 0.985 0.079 10.771 -0.0551 0.0308 -0.1472 4664TIP3 H170566 0.980 0.173 10.754 -3.7622 -0.1142 -0.6823 4664TIP3 H270567 1.074 0.055 10.747 -0.3469 2.5838 -5.0928 4665TIP3 OH270568 2.316 5.763 2.369 0.1540 -0.6686 -0.5634 4665TIP3 H170569 2.334 5.738 2.278 0.7634 1.3474 -1.0620 4665TIP3 H270570 2.394 5.738 2.417 -0.9358 -3.5615 -0.1262 4666TIP3 OH270571 6.208 5.890 10.230 -0.6828 -0.3560 0.9966 4666TIP3 H170572 6.131 5.833 10.222 1.3810 -3.4825 1.4021 4666TIP3 H270573 6.206 5.944 10.151 -1.8227 -2.3992 -0.4765 4667TIP3 OH270574 10.884 10.780 13.258 0.0063 -0.6441 0.0828 4667TIP3 H170575 10.825 10.789 13.183 -0.0313 1.2930 0.3042 4667TIP3 H270576 10.972 10.791 13.221 0.1805 -2.0645 -0.0090 4668TIP3 OH270577 6.484 6.579 10.330 0.2635 0.3954 -0.4210 4668TIP3 H170578 6.416 6.598 10.395 -0.6510 -0.1510 -1.1890 4668TIP3 H270579 6.441 6.521 10.267 1.7354 -0.7459 -0.4225 4669TIP3 OH270580 5.127 8.298 8.618 -1.2959 0.1592 0.1125 4669TIP3 H170581 5.098 8.240 8.547 -0.1814 0.2853 -0.4753 4669TIP3 H270582 5.106 8.250 8.698 -1.7083 -0.4142 -0.3287 4670TIP3 OH270583 0.715 0.611 4.306 -0.1602 0.1879 -0.3849 4670TIP3 H170584 0.700 0.523 4.271 -1.0593 -0.6816 1.9541 4670TIP3 H270585 0.723 0.597 4.401 -0.1697 2.6130 0.0151 4671TIP3 OH270586 11.133 7.905 10.834 -0.1413 -0.2773 -0.1876 4671TIP3 H170587 11.141 7.927 10.741 3.6401 -0.7846 -0.1337 4671TIP3 H270588 11.085 7.979 10.872 -0.8345 0.4554 -2.3109 4672TIP3 OH270589 2.358 8.647 1.837 0.8478 -0.0311 -0.4473 4672TIP3 H170590 2.324 8.626 1.924 -0.9435 0.5484 -0.9691 4672TIP3 H270591 2.452 8.659 1.851 0.5552 0.4329 1.4931 4673TIP3 OH270592 9.205 4.682 10.440 0.2168 0.4070 0.3562 4673TIP3 H170593 9.224 4.724 10.524 -1.0170 -2.1936 2.1024 4673TIP3 H270594 9.113 4.656 10.447 0.1722 -0.1566 -1.7084 4674TIP3 OH270595 9.425 4.237 8.341 -0.0094 0.5964 0.1444 4674TIP3 H170596 9.371 4.290 8.399 -0.0244 0.9619 -0.1964 4674TIP3 H270597 9.430 4.152 8.383 -0.8812 0.5479 0.1654 4675TIP3 OH270598 0.303 4.900 0.183 0.2344 -0.7732 0.1754 4675TIP3 H170599 0.222 4.879 0.136 -0.7316 0.4531 1.2053 4675TIP3 H270600 0.365 4.924 0.115 0.3014 -3.3020 -0.7696 4676TIP3 OH270601 11.530 9.898 9.282 -0.4026 -0.0282 0.0099 4676TIP3 H170602 11.529 9.985 9.323 -0.1896 -0.1714 0.3298 4676TIP3 H270603 11.530 9.915 9.188 -0.5309 0.3161 0.0707 4677TIP3 OH270604 11.572 3.602 9.601 -0.2921 -0.3466 0.0826 4677TIP3 H170605 11.552 3.632 9.690 -0.7256 -0.0830 -0.0953 4677TIP3 H270606 11.603 3.681 9.556 -2.9938 0.2925 -0.8550 4678TIP3 OH270607 2.481 9.549 11.253 -0.4880 0.4615 0.1356 4678TIP3 H170608 2.562 9.586 11.289 0.8037 -0.3573 -1.7944 4678TIP3 H270609 2.437 9.623 11.211 0.2120 0.5680 -0.4305 4679TIP3 OH270610 1.667 5.823 9.617 -0.3472 0.4589 0.3470 4679TIP3 H170611 1.691 5.912 9.593 0.3170 -0.3610 -2.5262 4679TIP3 H270612 1.575 5.815 9.592 0.3557 -0.4119 -2.3128 4680TIP3 OH270613 10.716 0.369 9.435 -0.3585 0.1493 -0.4258 4680TIP3 H170614 10.659 0.403 9.366 0.3028 0.2567 -0.9342 4680TIP3 H270615 10.671 0.291 9.468 -0.0038 -0.7524 -1.9865 4681TIP3 OH270616 2.991 7.922 10.077 -0.4111 -0.1707 0.6579 4681TIP3 H170617 3.048 7.852 10.047 -1.4307 0.0044 -1.9715 4681TIP3 H270618 3.048 7.999 10.085 -0.2232 0.1308 -2.4010 4682TIP3 OH270619 2.002 5.954 8.618 0.3989 0.4014 0.0569 4682TIP3 H170620 1.929 5.908 8.660 0.3211 -0.6067 -1.1470 4682TIP3 H270621 2.076 5.940 8.678 0.6847 -2.3582 -0.8007 4683TIP3 OH270622 4.846 4.509 0.538 -0.0922 0.2340 0.1225 4683TIP3 H170623 4.839 4.521 0.632 -3.0094 2.8739 -0.2861 4683TIP3 H270624 4.887 4.589 0.506 0.0793 -0.2590 -0.9466 4684TIP3 OH270625 0.952 8.402 13.380 -0.1115 -0.4813 0.2755 4684TIP3 H170626 0.919 8.332 13.323 -2.1087 -0.3436 1.1702 4684TIP3 H270627 1.022 8.362 13.430 -0.5590 -1.5636 0.0665 4685TIP3 OH270628 3.310 4.423 11.032 0.0687 -0.4443 0.0059 4685TIP3 H170629 3.380 4.479 11.066 0.3428 -0.1622 -0.9870 4685TIP3 H270630 3.287 4.365 11.105 0.8420 -0.0595 0.5606 4686TIP3 OH270631 6.564 2.993 9.969 0.1843 -0.5097 0.0908 4686TIP3 H170632 6.557 2.998 9.874 -2.3011 -0.0518 0.2317 4686TIP3 H270633 6.656 2.971 9.985 1.0442 0.9216 -2.3286 4687TIP3 OH270634 1.386 7.234 3.970 -1.0962 1.0196 0.1339 4687TIP3 H170635 1.375 7.194 3.883 -1.9118 0.6721 0.3913 4687TIP3 H270636 1.342 7.319 3.963 -0.4431 1.3505 -0.0356 4688TIP3 OH270637 8.886 9.096 13.560 0.5255 -0.3046 -0.1783 4688TIP3 H170638 8.934 9.148 13.496 -1.1589 1.4978 -0.0450 4688TIP3 H270639 8.866 9.014 13.515 -0.2047 0.7284 -1.8014 4689TIP3 OH270640 4.698 7.535 11.768 0.5098 -0.0831 -0.6878 4689TIP3 H170641 4.723 7.500 11.682 2.0631 0.1719 -0.3663 4689TIP3 H270642 4.703 7.459 11.827 1.6939 0.1904 -0.4118 4690TIP3 OH270643 6.567 7.456 9.103 0.8627 0.1574 0.1768 4690TIP3 H170644 6.583 7.502 9.185 1.1434 -0.9471 0.7689 4690TIP3 H270645 6.628 7.496 9.041 0.1774 1.4601 0.3053 4691TIP3 OH270646 2.934 6.024 2.092 -0.3628 0.0210 0.1134 4691TIP3 H170647 3.025 6.053 2.082 -0.9745 3.0864 2.1489 4691TIP3 H270648 2.887 6.067 2.021 -0.4349 -0.5366 -0.1801 4692TIP3 OH270649 6.779 11.419 10.784 0.0082 0.4205 -0.1570 4692TIP3 H170650 6.709 11.395 10.723 0.9933 -1.2409 -0.6976 4692TIP3 H270651 6.854 11.438 10.728 1.2318 -2.1252 0.4988 4693TIP3 OH270652 3.434 1.324 9.426 0.5224 0.0966 0.0097 4693TIP3 H170653 3.461 1.282 9.344 -0.9503 -1.6512 0.3516 4693TIP3 H270654 3.515 1.331 9.477 0.9289 -2.1207 -0.2177 4694TIP3 OH270655 3.463 1.108 0.568 0.1104 -0.2804 0.3888 4694TIP3 H170656 3.430 1.125 0.480 -1.5088 0.8560 1.1702 4694TIP3 H270657 3.387 1.118 0.625 1.2391 -0.4151 2.0000 4695TIP3 OH270658 1.760 7.111 1.075 0.3414 0.3970 -0.0421 4695TIP3 H170659 1.828 7.163 1.033 -0.2450 0.9185 -0.3605 4695TIP3 H270660 1.727 7.166 1.147 1.2053 -0.4105 1.0042 4696TIP3 OH270661 3.481 7.552 11.593 0.3552 -0.1975 -0.0372 4696TIP3 H170662 3.465 7.633 11.545 -0.6206 0.7294 1.7442 4696TIP3 H270663 3.572 7.558 11.623 0.3679 0.1286 -0.1423 4697TIP3 OH270664 11.493 0.419 9.553 0.4454 0.0833 -0.1592 4697TIP3 H170665 11.566 0.473 9.523 0.7540 0.1525 0.7018 4697TIP3 H270666 11.490 0.433 9.647 -0.5921 -0.0372 -0.1689 4698TIP3 OH270667 5.708 -0.036 8.912 0.0425 -0.2940 0.3200 4698TIP3 H170668 5.711 0.004 8.825 1.1138 0.0762 0.5138 4698TIP3 H270669 5.725 0.036 8.973 1.0437 -0.8540 0.7306 4699TIP3 OH270670 5.486 3.670 12.138 -0.3700 0.6741 0.0402 4699TIP3 H170671 5.524 3.630 12.059 1.1675 0.1375 1.0028 4699TIP3 H270672 5.513 3.762 12.133 -1.6800 1.0325 -0.8608 4700TIP3 OH270673 11.191 10.271 10.894 -0.7023 0.4715 -0.0827 4700TIP3 H170674 11.243 10.352 10.899 1.1127 -0.7139 1.6357 4700TIP3 H270675 11.185 10.253 10.800 0.0186 1.8711 -0.4360 4701TIP3 OH270676 7.137 2.429 10.458 0.1353 0.2895 0.4009 4701TIP3 H170677 7.075 2.501 10.445 0.5344 0.5625 0.0225 4701TIP3 H270678 7.205 2.465 10.514 0.5046 0.2991 -0.0580 4702TIP3 OH270679 0.069 5.440 0.497 0.3291 0.3139 0.3787 4702TIP3 H170680 0.023 5.469 0.576 -1.0446 -2.0776 0.5421 4702TIP3 H270681 0.148 5.396 0.529 -0.0162 -0.2898 0.4093 4703TIP3 OH270682 1.569 8.326 11.167 -0.3705 -0.0488 0.7432 4703TIP3 H170683 1.530 8.411 11.146 -0.6971 0.0859 1.8479 4703TIP3 H270684 1.494 8.270 11.188 -0.1041 -0.4029 0.7507 4704TIP3 OH270685 2.666 4.606 9.440 0.4021 0.0948 0.0203 4704TIP3 H170686 2.633 4.630 9.353 -0.5684 0.0926 0.3850 4704TIP3 H270687 2.680 4.690 9.484 0.3161 0.0800 0.0759 4705TIP3 OH270688 3.520 0.553 12.661 0.3365 0.1837 0.0643 4705TIP3 H170689 3.486 0.628 12.710 0.6524 1.0882 -1.0639 4705TIP3 H270690 3.445 0.496 12.650 -0.2936 1.0673 -0.3845 4706TIP3 OH270691 11.423 4.795 1.665 -0.7012 0.6885 -0.4747 4706TIP3 H170692 11.397 4.844 1.587 1.0829 1.9253 -0.3449 4706TIP3 H270693 11.510 4.761 1.644 -0.1963 1.0408 0.9648 4707TIP3 OH270694 4.741 8.226 12.407 0.3583 0.2653 0.9690 4707TIP3 H170695 4.786 8.142 12.400 -0.0357 0.1657 -0.6265 4707TIP3 H270696 4.648 8.203 12.405 0.2189 0.8513 -1.6999 4708TIP3 OH270697 4.385 7.811 9.120 0.4770 -0.1085 0.0061 4708TIP3 H170698 4.399 7.721 9.150 1.8152 0.3575 0.8876 4708TIP3 H270699 4.435 7.865 9.182 1.0357 1.1133 -1.4357 4709TIP3 OH270700 2.157 4.000 11.485 -0.0633 -0.3610 -0.0759 4709TIP3 H170701 2.074 4.046 11.496 0.1208 0.8658 -2.8571 4709TIP3 H270702 2.224 4.063 11.511 0.0800 -1.1058 1.4901 4710TIP3 OH270703 8.334 8.303 9.751 -0.2161 -0.2308 -0.3693 4710TIP3 H170704 8.350 8.390 9.786 -1.5332 0.3036 -1.0137 4710TIP3 H270705 8.405 8.249 9.785 0.9019 1.2047 -0.3651 4711TIP3 OH270706 0.810 0.063 11.505 -0.0744 -0.3308 0.4388 4711TIP3 H170707 0.787 -0.029 11.517 -1.4270 0.1090 1.4502 4711TIP3 H270708 0.842 0.091 11.591 -0.7178 0.4102 0.4485 4712TIP3 OH270709 4.842 10.928 12.848 -0.5304 -0.1574 -0.0962 4712TIP3 H170710 4.857 10.954 12.758 -0.4017 -2.0926 -0.6811 4712TIP3 H270711 4.908 10.976 12.898 -1.4196 1.9083 -0.8193 4713TIP3 OH270712 3.170 2.635 10.847 0.0243 0.0676 0.1874 4713TIP3 H170713 3.201 2.548 10.822 -1.5729 -1.2756 2.5216 4713TIP3 H270714 3.208 2.650 10.933 -0.8159 1.0934 0.3935 4714TIP3 OH270715 6.341 3.176 8.945 0.8345 0.3887 -0.5675 4714TIP3 H170716 6.384 3.091 8.937 2.7684 1.3648 -1.1900 4714TIP3 H270717 6.391 3.234 8.887 0.1661 2.1673 0.5541 4715TIP3 OH270718 8.056 3.508 0.365 -0.8829 0.3454 0.4716 4715TIP3 H170719 7.991 3.493 0.296 -1.0072 1.2806 0.3843 4715TIP3 H270720 8.011 3.561 0.430 -0.1590 1.1384 0.3351 4716TIP3 OH270721 10.099 10.365 11.267 -0.5965 0.0305 0.2991 4716TIP3 H170722 10.086 10.385 11.174 -0.6667 -2.2837 -0.2502 4716TIP3 H270723 10.159 10.290 11.267 -1.7050 -0.9183 2.0494 4717TIP3 OH270724 2.425 9.756 11.060 0.0470 0.2580 0.1930 4717TIP3 H170725 2.477 9.818 11.009 -1.2924 1.6264 0.4202 4717TIP3 H270726 2.394 9.692 10.995 -0.4252 1.1357 -0.4571 4718TIP3 OH270727 6.104 7.716 3.330 -0.1473 0.1653 0.2302 4718TIP3 H170728 6.071 7.739 3.243 -0.7577 0.9427 0.6508 4718TIP3 H270729 6.116 7.801 3.374 -0.3881 -0.2381 1.0912 4719TIP3 OH270730 0.171 6.522 11.005 -0.3813 0.0717 -0.4841 4719TIP3 H170731 0.255 6.568 11.010 -0.8364 1.1810 -2.1600 4719TIP3 H270732 0.194 6.434 10.975 0.3439 -0.3250 1.1244 4720TIP3 OH270733 6.303 3.950 12.817 0.0373 -0.6608 0.2106 4720TIP3 H170734 6.217 3.910 12.805 0.6116 -1.7324 -0.4371 4720TIP3 H270735 6.364 3.877 12.822 0.9652 0.0943 0.3073 4721TIP3 OH270736 8.463 1.902 9.596 0.2277 -0.7196 -0.5468 4721TIP3 H170737 8.415 1.983 9.580 0.7135 -0.9048 -3.4248 4721TIP3 H270738 8.420 1.863 9.672 -1.2801 1.2529 -0.3074 4722TIP3 OH270739 1.795 0.474 11.669 -0.0535 -0.9039 -0.6332 4722TIP3 H170740 1.740 0.400 11.643 -1.1267 -0.3275 -0.0532 4722TIP3 H270741 1.757 0.505 11.751 2.0191 -1.4003 0.6026 4723TIP3 OH270742 0.434 7.858 9.387 0.4397 0.0637 0.0115 4723TIP3 H170743 0.513 7.821 9.427 0.5715 0.4528 0.1141 4723TIP3 H270744 0.441 7.952 9.402 0.3522 0.1865 -0.6934 4724TIP3 OH270745 11.221 10.631 12.348 0.4508 0.3161 0.4042 4724TIP3 H170746 11.234 10.569 12.275 0.0864 1.2866 -0.5085 4724TIP3 H270747 11.140 10.676 12.327 -0.4507 -0.3862 2.1765 4725TIP3 OH270748 10.891 8.848 3.832 0.2846 -0.6622 0.6066 4725TIP3 H170749 10.842 8.792 3.771 -0.6372 0.2945 0.4390 4725TIP3 H270750 10.957 8.890 3.778 -0.9382 0.6759 0.0858 4726TIP3 OH270751 3.979 1.714 10.263 0.0179 0.4353 -0.1467 4726TIP3 H170752 3.968 1.704 10.169 -1.4046 -2.1764 0.1978 4726TIP3 H270753 4.073 1.703 10.278 0.4437 2.0812 -1.3029 4727TIP3 OH270754 8.238 5.855 3.333 0.2827 -0.0714 0.2584 4727TIP3 H170755 8.244 5.950 3.322 -2.0202 0.2271 1.0165 4727TIP3 H270756 8.207 5.823 3.248 -0.9688 0.1534 0.6045 4728TIP3 OH270757 10.712 7.248 10.509 0.0739 0.4975 0.2220 4728TIP3 H170758 10.703 7.342 10.493 -1.8338 0.3042 -0.0320 4728TIP3 H270759 10.784 7.241 10.572 -0.0440 2.1545 0.5830 4729TIP3 OH270760 6.669 7.278 8.357 0.0035 0.0983 0.0484 4729TIP3 H170761 6.740 7.339 8.334 -0.0026 0.7933 1.7254 4729TIP3 H270762 6.594 7.335 8.376 -0.0894 -0.4279 1.3636 4730TIP3 OH270763 1.856 7.301 11.282 0.5643 0.0355 -0.4498 4730TIP3 H170764 1.786 7.237 11.292 1.3434 -0.5579 1.8460 4730TIP3 H270765 1.835 7.371 11.343 1.4661 0.3079 -0.4283 4731TIP3 OH270766 8.061 7.931 9.456 -0.0383 0.6295 0.2983 4731TIP3 H170767 7.972 7.936 9.490 -0.9143 -0.4847 -1.6586 4731TIP3 H270768 8.061 7.992 9.382 0.5369 -0.0490 -0.2699 4732TIP3 OH270769 11.107 8.654 11.802 0.0818 -1.0417 -0.4706 4732TIP3 H170770 11.112 8.561 11.779 -0.6298 -0.3904 -3.7661 4732TIP3 H270771 11.114 8.700 11.719 -0.7798 1.8498 0.9134 4733TIP3 OH270772 2.800 9.837 12.355 -0.1167 -0.0803 -0.0614 4733TIP3 H170773 2.718 9.803 12.320 0.0188 -0.1426 -0.3230 4733TIP3 H270774 2.777 9.922 12.393 -0.1090 0.4212 -1.1234 4734TIP3 OH270775 2.322 8.619 12.208 0.0831 0.5377 -0.4617 4734TIP3 H170776 2.252 8.627 12.143 -0.3466 -0.2839 -0.1188 4734TIP3 H270777 2.307 8.534 12.249 1.9170 -0.1586 -1.1131 4735TIP3 OH270778 5.791 4.544 11.616 0.3780 0.0141 -0.0020 4735TIP3 H170779 5.815 4.513 11.529 0.7895 0.0397 0.0991 4735TIP3 H270780 5.832 4.631 11.622 1.2192 -0.4129 0.5964 4736TIP3 OH270781 7.779 0.494 12.421 0.1268 0.3050 -0.3039 4736TIP3 H170782 7.822 0.562 12.370 -0.1299 -0.7491 -1.9740 4736TIP3 H270783 7.713 0.541 12.472 0.5818 1.4203 -0.7195 4737TIP3 OH270784 4.484 1.396 0.096 -0.8011 0.2719 -0.0642 4737TIP3 H170785 4.540 1.471 0.117 0.2846 0.2047 -2.4072 4737TIP3 H270786 4.413 1.432 0.043 -2.6680 0.2236 2.2280 4738TIP3 OH270787 4.714 7.214 5.099 0.1383 0.0698 0.4409 4738TIP3 H170788 4.632 7.257 5.124 -0.4609 -0.6074 -0.3042 4738TIP3 H270789 4.782 7.277 5.123 -0.6840 1.2319 -0.1657 4739TIP3 OH270790 9.795 5.645 1.647 -0.4900 0.0920 -0.6562 4739TIP3 H170791 9.705 5.673 1.666 -0.7897 -1.8678 1.2523 4739TIP3 H270792 9.836 5.637 1.733 0.7312 -1.3679 -1.3286 4740TIP3 OH270793 10.511 8.662 9.687 0.3435 0.3412 0.0633 4740TIP3 H170794 10.567 8.587 9.708 0.5477 0.8766 1.4892 4740TIP3 H270795 10.423 8.625 9.681 0.4978 -0.0815 0.3303 4741TIP3 OH270796 7.609 1.033 9.431 0.7080 -0.2012 0.2478 4741TIP3 H170797 7.627 1.069 9.344 1.7897 -0.8309 0.1878 4741TIP3 H270798 7.514 1.027 9.436 0.5943 0.7471 -0.5162 4742TIP3 OH270799 9.436 11.618 9.304 0.0837 0.1851 -0.2441 4742TIP3 H170800 9.358 11.566 9.326 -1.3061 1.1749 -2.5280 4742TIP3 H270801 9.508 11.555 9.309 -0.9450 -0.9755 1.0101 4743TIP3 OH270802 0.709 1.411 0.109 0.8900 0.1837 -0.1774 4743TIP3 H170803 0.749 1.329 0.080 2.7048 1.3194 -1.1103 4743TIP3 H270804 0.653 1.437 0.036 -0.3447 -0.6003 0.4609 4744TIP3 OH270805 1.498 8.459 10.403 -0.6373 0.1096 0.4098 4744TIP3 H170806 1.418 8.428 10.360 -0.7464 0.9744 -0.0404 4744TIP3 H270807 1.567 8.403 10.368 -0.9309 -0.0965 0.1561 4745TIP3 OH270808 7.679 10.919 0.810 0.5057 0.2637 -0.2177 4745TIP3 H170809 7.750 10.950 0.754 0.9741 -1.8578 -0.8775 4745TIP3 H270810 7.719 10.852 0.866 -0.9046 -0.8519 -0.4771 4746TIP3 OH270811 0.778 3.103 11.760 0.1783 0.0322 -0.2431 4746TIP3 H170812 0.741 3.079 11.675 0.2892 0.5539 -0.4357 4746TIP3 H270813 0.814 3.021 11.794 -1.6959 -0.6514 0.2243 4747TIP3 OH270814 1.395 9.409 10.732 -0.2973 0.1309 -0.0529 4747TIP3 H170815 1.463 9.393 10.666 -0.1093 -0.5170 0.2867 4747TIP3 H270816 1.424 9.488 10.778 -0.7120 0.9116 -1.0959 4748TIP3 OH270817 7.300 8.192 10.071 0.3231 0.2458 -0.8325 4748TIP3 H170818 7.260 8.235 10.146 1.2428 0.6237 -0.5457 4748TIP3 H270819 7.226 8.171 10.013 -0.3066 0.7001 -0.2112 4749TIP3 OH270820 3.715 9.273 0.888 -0.0172 -0.1424 0.4333 4749TIP3 H170821 3.800 9.311 0.911 0.3866 -0.2178 -0.8763 4749TIP3 H270822 3.723 9.250 0.796 -2.1161 1.6320 -0.2647 4750TIP3 OH270823 11.363 3.499 2.280 0.7073 0.0512 -0.6642 4750TIP3 H170824 11.281 3.541 2.306 0.5750 -0.1938 -0.6825 4750TIP3 H270825 11.415 3.495 2.360 -0.3318 -2.1613 -0.0526 4751TIP3 OH270826 2.565 6.909 10.250 -0.3005 -0.5307 0.0403 4751TIP3 H170827 2.589 6.867 10.332 -2.4780 -3.7331 -0.7765 4751TIP3 H270828 2.494 6.969 10.274 0.3535 -0.0022 0.7056 4752TIP3 OH270829 7.235 5.779 10.549 -0.7296 -0.0730 0.1328 4752TIP3 H170830 7.288 5.735 10.615 -1.2659 -0.0442 0.5890 4752TIP3 H270831 7.207 5.709 10.490 -0.9979 -0.2356 0.4520 4753TIP3 OH270832 6.499 10.563 1.440 -0.5272 0.1490 -0.1584 4753TIP3 H170833 6.558 10.639 1.441 -1.1112 0.6174 -0.0882 4753TIP3 H270834 6.519 10.517 1.522 1.7766 -1.3543 -1.4724 4754TIP3 OH270835 11.606 7.609 13.087 0.3312 0.5488 0.4114 4754TIP3 H170836 11.602 7.574 13.176 -0.2077 -1.3667 -0.2988 4754TIP3 H270837 11.668 7.551 13.042 -1.2318 -0.0868 -1.0514 4755TIP3 OH270838 4.571 7.979 10.012 -0.8279 -0.3306 -0.1269 4755TIP3 H170839 4.592 7.985 10.105 0.0348 -1.3635 -0.2360 4755TIP3 H270840 4.484 8.018 10.005 -0.3063 1.1015 0.8677 4756TIP3 OH270841 2.558 7.303 11.955 0.0000 1.2016 0.0356 4756TIP3 H170842 2.515 7.377 11.997 -0.8396 1.5572 -1.3709 4756TIP3 H270843 2.498 7.276 11.886 1.4528 0.8716 -1.1592 4757TIP3 OH270844 7.260 7.597 1.528 0.0173 -0.5209 0.1762 4757TIP3 H170845 7.324 7.542 1.572 -1.6028 -1.7071 1.1330 4757TIP3 H270846 7.254 7.676 1.582 1.0680 -0.1355 -0.2449 4758TIP3 OH270847 3.044 11.077 1.598 0.3795 0.2529 0.6504 4758TIP3 H170848 3.106 11.144 1.570 0.6605 -0.5212 -0.6869 4758TIP3 H270849 3.092 11.026 1.663 1.7863 -1.2794 -1.4591 4759TIP3 OH270850 7.646 2.351 9.115 0.0065 -0.1992 -0.0933 4759TIP3 H170851 7.552 2.336 9.124 -0.1464 1.0238 0.5524 4759TIP3 H270852 7.654 2.403 9.035 0.0842 0.1384 0.1350 4760TIP3 OH270853 9.158 4.003 8.698 -0.1430 0.2484 0.4427 4760TIP3 H170854 9.155 3.992 8.793 0.2143 1.6282 0.6409 4760TIP3 H270855 9.177 3.916 8.664 -1.5071 -0.5226 1.5462 4761TIP3 OH270856 4.914 5.601 10.596 0.3415 -0.4328 0.1371 4761TIP3 H170857 4.969 5.589 10.674 0.0792 0.4644 0.4655 4761TIP3 H270858 4.960 5.551 10.527 0.6644 -1.0906 0.8144 4762TIP3 OH270859 8.957 10.662 12.374 0.0086 0.4136 0.1871 4762TIP3 H170860 8.939 10.755 12.359 -3.1199 -0.1154 0.0522 4762TIP3 H270861 9.010 10.661 12.454 0.3405 2.3061 0.0390 4763TIP3 OH270862 8.457 0.029 13.221 0.0968 0.2516 0.2433 4763TIP3 H170863 8.449 -0.012 13.135 -1.6449 2.4413 -0.7394 4763TIP3 H270864 8.543 0.071 13.219 0.2347 -0.0434 -0.2655 4764TIP3 OH270865 2.269 8.360 8.677 0.1121 0.0806 -0.4467 4764TIP3 H170866 2.236 8.384 8.763 -1.9669 0.2606 -1.2273 4764TIP3 H270867 2.191 8.332 8.628 1.4413 -1.5320 -1.7824 4765TIP3 OH270868 1.048 0.455 9.434 0.0851 -0.3761 0.5535 4765TIP3 H170869 1.037 0.370 9.477 -3.7194 -1.2566 -1.7308 4765TIP3 H270870 1.002 0.517 9.491 0.6627 -0.2726 0.9234 4766TIP3 OH270871 6.258 2.180 3.190 0.3906 -0.2215 -0.4044 4766TIP3 H170872 6.347 2.164 3.223 0.4447 -1.1468 -0.9798 4766TIP3 H270873 6.205 2.185 3.269 0.8455 -0.3996 -0.0783 4767TIP3 OH270874 7.164 10.208 13.285 0.1949 -0.1885 0.0575 4767TIP3 H170875 7.140 10.124 13.245 0.6058 -0.3625 0.1747 4767TIP3 H270876 7.080 10.250 13.303 -0.0439 -1.0235 0.9497 4768TIP3 OH270877 1.826 10.609 12.045 0.3397 0.1633 -0.4839 4768TIP3 H170878 1.914 10.644 12.063 0.6957 -0.3910 -1.1042 4768TIP3 H270879 1.840 10.516 12.030 -0.3974 0.0226 -0.3243 4769TIP3 OH270880 4.384 9.654 9.883 0.2560 0.3282 -0.3678 4769TIP3 H170881 4.341 9.725 9.931 1.3297 -0.1865 1.4448 4769TIP3 H270882 4.430 9.698 9.811 -0.2415 1.2990 -0.1140 4770TIP3 OH270883 4.828 7.016 9.335 -0.0694 -0.2151 0.2342 4770TIP3 H170884 4.868 7.094 9.374 -1.8091 1.3103 -0.8522 4770TIP3 H270885 4.734 7.033 9.340 -0.4412 -1.3625 -1.7643 4771TIP3 OH270886 2.603 7.277 9.947 0.4317 -0.1734 -0.0140 4771TIP3 H170887 2.530 7.226 9.981 0.3921 0.1797 0.4426 4771TIP3 H270888 2.581 7.368 9.970 0.9605 -0.0542 0.0303 4772TIP3 OH270889 5.743 9.780 10.890 0.0655 -0.0839 0.2919 4772TIP3 H170890 5.814 9.721 10.867 1.3876 1.9574 -1.0695 4772TIP3 H270891 5.775 9.829 10.966 -0.9644 -0.9400 1.3248 4773TIP3 OH270892 0.701 9.005 9.439 -0.4194 0.4211 -0.3193 4773TIP3 H170893 0.675 9.054 9.361 -0.2716 -1.9188 -1.9497 4773TIP3 H270894 0.782 8.960 9.413 1.0918 1.5503 2.0787 4774TIP3 OH270895 3.179 2.218 11.698 -0.0025 0.2220 0.0336 4774TIP3 H170896 3.115 2.154 11.730 1.1303 0.2181 2.5729 4774TIP3 H270897 3.188 2.199 11.605 -3.8373 0.4135 -0.5407 4775TIP3 OH270898 5.385 3.820 0.114 -0.2043 0.1757 -0.2315 4775TIP3 H170899 5.360 3.757 0.047 -0.9329 0.1862 0.0287 4775TIP3 H270900 5.481 3.822 0.110 -0.1992 -0.5412 -0.6075 4776TIP3 OH270901 9.274 6.660 13.221 0.2525 0.5800 0.4728 4776TIP3 H170902 9.273 6.690 13.130 1.3402 0.4058 0.3874 4776TIP3 H270903 9.361 6.683 13.253 -0.3506 1.2394 1.6869 4777TIP3 OH270904 7.206 7.648 11.840 -0.3106 -0.5717 0.0902 4777TIP3 H170905 7.193 7.734 11.882 -1.5357 -1.1473 0.9356 4777TIP3 H270906 7.123 7.602 11.854 -0.6595 -0.9579 -2.6566 4778TIP3 OH270907 6.894 7.931 11.746 -0.1653 -0.3561 0.4514 4778TIP3 H170908 6.848 7.848 11.763 -0.0410 -0.6479 -0.5503 4778TIP3 H270909 6.824 7.996 11.746 -0.7498 -0.8944 -1.7761 4779TIP3 OH270910 4.120 8.723 10.300 -0.1189 0.5807 0.2272 4779TIP3 H170911 4.213 8.710 10.319 -0.7023 -0.9040 2.5835 4779TIP3 H270912 4.093 8.642 10.257 -0.4379 0.7456 0.1215 4780TIP3 OH270913 8.744 5.704 0.786 0.2297 0.1562 0.2994 4780TIP3 H170914 8.663 5.656 0.807 0.4959 -0.3731 0.1306 4780TIP3 H270915 8.746 5.707 0.691 0.5857 -0.1477 0.2930 4781TIP3 OH270916 1.806 7.361 11.611 -0.4458 0.1862 0.1262 4781TIP3 H170917 1.821 7.282 11.662 0.1855 0.5645 0.5427 4781TIP3 H270918 1.737 7.337 11.549 1.4432 -1.4876 -1.5019 4782TIP3 OH270919 2.070 9.867 0.456 -0.1495 -0.1002 -0.2138 4782TIP3 H170920 2.161 9.850 0.478 -0.8329 -2.6426 1.0669 4782TIP3 H270921 2.062 9.963 0.460 2.3744 0.1774 -0.2043 4783TIP3 OH270922 8.328 9.373 11.128 0.8713 0.0478 0.2069 4783TIP3 H170923 8.341 9.350 11.220 0.7045 -2.5221 -0.3291 4783TIP3 H270924 8.393 9.322 11.081 0.3497 0.6144 -1.1899 4784TIP3 OH270925 11.325 8.777 12.765 0.1105 0.2364 0.4083 4784TIP3 H170926 11.247 8.822 12.799 -2.1348 -3.1681 0.3402 4784TIP3 H270927 11.324 8.796 12.671 -1.8230 -1.1672 0.0741 4785TIP3 OH270928 5.448 4.285 1.542 -0.1521 0.3708 0.3677 4785TIP3 H170929 5.384 4.320 1.603 1.8628 0.6732 2.4600 4785TIP3 H270930 5.532 4.317 1.575 1.0591 0.8076 -2.7788 4786TIP3 OH270931 11.064 11.034 12.060 0.3345 0.0247 -0.0392 4786TIP3 H170932 11.143 10.993 12.095 -0.3720 -2.0440 -0.7438 4786TIP3 H270933 11.014 10.962 12.021 -2.1959 1.1592 0.8962 4787TIP3 OH270934 6.049 11.514 12.359 -0.0701 -0.1385 -0.0665 4787TIP3 H170935 6.073 11.449 12.292 0.3398 -1.0464 0.9306 4787TIP3 H270936 6.102 11.591 12.337 -0.6113 -0.1002 -1.3106 4788TIP3 OH270937 3.432 7.573 9.811 0.1233 -0.1499 -0.7112 4788TIP3 H170938 3.413 7.657 9.768 -1.2178 0.8661 1.6479 4788TIP3 H270939 3.359 7.516 9.786 0.7995 -0.5104 -1.9499 4789TIP3 OH270940 6.108 2.844 11.093 -0.1988 -0.1183 -0.2329 4789TIP3 H170941 6.048 2.918 11.090 0.0787 0.0918 -0.5842 4789TIP3 H270942 6.105 2.806 11.005 -0.6227 -0.7577 0.0405 4790TIP3 OH270943 0.712 9.825 11.617 0.4963 -0.6376 -0.4959 4790TIP3 H170944 0.658 9.786 11.685 1.7970 -1.6146 0.0211 4790TIP3 H270945 0.738 9.910 11.653 0.1754 -0.6271 -0.2905 4791TIP3 OH270946 6.352 8.922 11.640 0.0245 0.7006 0.4260 4791TIP3 H170947 6.399 8.912 11.722 -0.9088 1.0925 1.0150 4791TIP3 H270948 6.398 8.992 11.594 -1.0391 2.3719 1.7890 4792TIP3 OH270949 5.092 0.281 9.230 -0.5754 0.1079 0.2275 4792TIP3 H170950 5.128 0.297 9.318 -0.0695 -0.8695 0.2041 4792TIP3 H270951 5.112 0.190 9.211 -1.8191 -0.0662 -0.3902 4793TIP3 OH270952 10.088 1.124 9.771 0.3141 0.5183 -0.2164 4793TIP3 H170953 10.074 1.218 9.762 0.2829 0.4505 -0.9543 4793TIP3 H270954 10.097 1.093 9.681 -0.5175 -0.3122 -0.0267 4794TIP3 OH270955 3.583 0.663 10.824 0.0051 -0.1766 0.4186 4794TIP3 H170956 3.644 0.737 10.827 -1.3743 1.0366 0.1929 4794TIP3 H270957 3.565 0.650 10.731 -0.3543 -0.2683 0.4997 4795TIP3 OH270958 4.248 5.302 1.339 -0.2670 -0.3768 0.1900 4795TIP3 H170959 4.334 5.305 1.297 -0.1890 -0.6131 0.3304 4795TIP3 H270960 4.235 5.391 1.372 -0.9933 0.2373 -1.6342 4796TIP3 OH270961 2.167 3.585 10.984 -0.2239 -0.3891 -0.3403 4796TIP3 H170962 2.112 3.561 11.059 0.2626 0.1708 0.2021 4796TIP3 H270963 2.230 3.647 11.019 -0.2079 0.1507 -1.2990 4797TIP3 OH270964 5.800 0.948 9.192 0.2142 -0.4944 0.1697 4797TIP3 H170965 5.820 1.033 9.230 0.2940 0.2133 -1.3706 4797TIP3 H270966 5.738 0.966 9.122 -1.3338 -1.9725 1.0892 4798TIP3 OH270967 1.211 1.114 8.774 -0.1534 0.3382 0.2618 4798TIP3 H170968 1.209 1.171 8.851 0.0334 0.2271 0.3484 4798TIP3 H270969 1.143 1.150 8.717 0.6653 1.2823 -0.1440 4799TIP3 OH270970 4.753 11.133 11.527 0.2027 -0.1747 -0.0148 4799TIP3 H170971 4.778 11.072 11.597 -0.6043 0.2607 0.6669 4799TIP3 H270972 4.761 11.081 11.447 1.3315 -0.6227 0.3664 4800TIP3 OH270973 2.493 0.243 12.407 -0.3531 -0.0283 -0.1209 4800TIP3 H170974 2.431 0.316 12.398 -1.2540 -0.3493 2.5244 4800TIP3 H270975 2.564 0.278 12.461 0.1819 -0.5822 -0.4547 4801TIP3 OH270976 10.343 9.335 13.327 0.6739 0.4070 -0.0246 4801TIP3 H170977 10.276 9.402 13.314 0.4557 0.1556 -0.1782 4801TIP3 H270978 10.419 9.369 13.280 0.5026 0.4535 -0.2694 4802TIP3 OH270979 5.478 4.112 0.670 -0.1717 0.2494 0.4866 4802TIP3 H170980 5.527 4.187 0.636 1.9573 -0.8662 0.9242 4802TIP3 H270981 5.451 4.064 0.592 -0.4616 0.7954 0.2428 4803TIP3 OH270982 4.588 2.868 12.610 -0.5863 -0.0438 -0.5474 4803TIP3 H170983 4.507 2.892 12.566 -0.5575 0.9997 -0.0453 4803TIP3 H270984 4.618 2.948 12.652 0.4824 -0.5168 -0.3625 4804TIP3 OH270985 0.244 8.569 11.612 -0.4014 -0.2238 0.2907 4804TIP3 H170986 0.244 8.651 11.661 -1.2316 0.2553 -0.4862 4804TIP3 H270987 0.315 8.578 11.549 -1.5194 0.6162 -0.9115 4805TIP3 OH270988 4.607 10.079 12.230 0.5572 0.9521 -0.5516 4805TIP3 H170989 4.518 10.107 12.208 0.3728 0.3231 -0.6495 4805TIP3 H270990 4.656 10.160 12.241 -0.1439 1.3209 -0.0288 4806TIP3 OH270991 4.717 5.009 12.520 0.5916 0.0264 0.3875 4806TIP3 H170992 4.731 5.058 12.439 1.0388 1.0717 1.0754 4806TIP3 H270993 4.707 4.918 12.491 1.8920 0.2063 -0.7443 4807TIP3 OH270994 0.897 7.179 13.449 0.3670 -0.3115 0.0021 4807TIP3 H170995 0.841 7.206 13.376 -0.4866 2.3137 1.4982 4807TIP3 H270996 0.866 7.091 13.472 -0.3369 -0.5846 -1.8017 4808TIP3 OH270997 1.898 4.948 2.475 -0.5703 -0.8532 -0.0244 4808TIP3 H170998 1.900 4.855 2.450 3.0185 -0.6710 -0.8289 4808TIP3 H270999 1.936 4.950 2.563 0.1997 -0.0728 -0.3663 4809TIP3 OH271000 11.159 7.152 2.070 0.1816 -0.1672 -0.2302 4809TIP3 H171001 11.157 7.246 2.049 0.0585 -0.4840 -1.7398 4809TIP3 H271002 11.154 7.149 2.165 1.5533 1.4106 -0.0615 4810TIP3 OH271003 3.427 5.995 8.586 0.6701 0.3609 -0.3048 4810TIP3 H171004 3.448 6.014 8.678 1.5142 -0.1097 -0.3972 4810TIP3 H271005 3.342 5.951 8.590 1.7527 -1.7909 0.4780 4811TIP3 OH271006 9.978 0.692 12.175 -0.3137 0.5735 0.0428 4811TIP3 H171007 9.929 0.760 12.128 -0.2768 -0.2864 -1.2736 4811TIP3 H271008 9.950 0.701 12.266 -1.8795 0.9869 -0.4563 4812TIP3 OH271009 5.408 6.118 8.671 -0.0199 0.1356 0.5081 4812TIP3 H171010 5.327 6.088 8.713 -0.0245 0.2391 0.5743 4812TIP3 H271011 5.379 6.151 8.586 -0.0026 -0.1268 0.3995 4813TIP3 OH271012 4.328 9.635 12.050 -0.1479 -0.2148 0.0249 4813TIP3 H171013 4.319 9.575 11.976 -0.3380 -1.2985 0.9123 4813TIP3 H271014 4.418 9.623 12.079 -0.7448 -1.5901 1.4503 4814TIP3 OH271015 4.887 4.565 10.321 -0.1562 0.7177 0.0001 4814TIP3 H171016 4.863 4.510 10.396 1.3444 0.5428 0.3956 4814TIP3 H271017 4.835 4.531 10.248 -0.6109 -0.0222 0.6561 4815TIP3 OH271018 3.836 4.017 11.478 -0.2841 0.7248 0.1788 4815TIP3 H171019 3.857 4.037 11.569 1.1449 -3.5803 1.0164 4815TIP3 H271020 3.918 4.029 11.431 -0.1075 -0.3695 0.1857 4816TIP3 OH271021 11.106 5.600 10.809 -0.2090 -0.0588 -0.3613 4816TIP3 H171022 11.084 5.507 10.804 -3.3333 0.5416 0.1570 4816TIP3 H271023 11.032 5.645 10.767 1.6498 2.2082 -1.4792 4817TIP3 OH271024 2.157 10.250 11.671 0.0481 0.0624 -0.5964 4817TIP3 H171025 2.220 10.188 11.708 -1.0762 0.0124 1.3904 4817TIP3 H271026 2.071 10.213 11.694 -0.6790 1.0855 -1.5804 4818TIP3 OH271027 2.157 8.621 2.299 0.4708 0.2443 0.2788 4818TIP3 H171028 2.134 8.679 2.227 -0.7376 0.5458 0.8895 4818TIP3 H271029 2.226 8.667 2.347 1.8666 -0.3059 -1.1019 4819TIP3 OH271030 2.920 11.218 1.352 -0.0026 0.2585 -0.2440 4819TIP3 H171031 2.949 11.248 1.266 1.2715 -1.6535 -0.5579 4819TIP3 H271032 2.964 11.275 1.414 -0.8947 1.6256 -0.8314 4820TIP3 OH271033 3.015 3.044 1.900 0.0651 0.3448 0.2236 4820TIP3 H171034 3.107 3.024 1.917 0.1890 1.0208 0.3896 4820TIP3 H271035 3.013 3.140 1.895 -0.6959 0.3523 0.6250 4821TIP3 OH271036 4.757 2.556 1.425 0.2094 0.1106 -0.5108 4821TIP3 H171037 4.804 2.631 1.462 0.4451 -0.1551 -0.2692 4821TIP3 H271038 4.666 2.583 1.424 0.2597 0.3004 -0.1713 4822TIP3 OH271039 7.231 7.982 10.701 0.4768 -0.4243 -0.1211 4822TIP3 H171040 7.265 7.957 10.786 -2.2928 0.3450 1.3484 4822TIP3 H271041 7.210 7.899 10.658 -2.1158 -0.9129 1.8281 4823TIP3 OH271042 8.999 10.281 12.620 0.6246 0.1623 -0.0385 4823TIP3 H171043 8.943 10.207 12.598 0.9396 -0.1597 0.2116 4823TIP3 H271044 9.012 10.327 12.538 0.6843 -0.2448 -0.2589 4824TIP3 OH271045 4.301 2.593 10.871 -0.2912 0.4501 0.3642 4824TIP3 H171046 4.304 2.498 10.859 -0.1744 0.4270 0.5664 4824TIP3 H271047 4.253 2.605 10.953 0.0171 0.5488 0.5330 4825TIP3 OH271048 5.317 2.610 10.742 0.2337 0.5548 0.6537 4825TIP3 H171049 5.235 2.619 10.694 -0.1193 -0.4919 1.0232 4825TIP3 H271050 5.366 2.543 10.693 0.5672 0.6688 0.8260 4826TIP3 OH271051 6.727 3.242 9.722 0.1187 0.2685 0.4094 4826TIP3 H171052 6.731 3.147 9.725 -0.6649 0.2557 1.8752 4826TIP3 H271053 6.757 3.264 9.633 0.4306 -1.3147 0.0862 4827TIP3 OH271054 2.182 1.511 11.671 -0.0219 0.3615 0.5907 4827TIP3 H171055 2.105 1.524 11.725 0.2870 2.5905 0.6190 4827TIP3 H271056 2.239 1.453 11.721 0.3388 2.5032 2.8379 4828TIP3 OH271057 1.380 9.203 12.025 0.1339 0.2399 -0.7179 4828TIP3 H171058 1.439 9.267 12.064 3.0889 -3.1667 1.0080 4828TIP3 H271059 1.415 9.188 11.937 -0.3396 0.6679 -0.9881 4829TIP3 OH271060 5.554 8.536 11.083 -0.3341 -0.3868 -0.5968 4829TIP3 H171061 5.636 8.583 11.099 -0.9345 0.2573 0.6693 4829TIP3 H271062 5.542 8.541 10.988 0.9311 -0.2344 -0.7661 4830TIP3 OH271063 3.843 0.327 9.495 -0.4067 0.0780 0.3459 4830TIP3 H171064 3.898 0.345 9.571 -0.6492 -1.5574 0.9558 4830TIP3 H271065 3.755 0.315 9.531 -0.4482 -1.1451 -0.1200 4831TIP3 OH271066 9.134 5.806 11.124 0.3333 -0.1253 -0.0769 4831TIP3 H171067 9.214 5.841 11.164 1.4044 -2.2514 -0.2170 4831TIP3 H271068 9.065 5.829 11.186 1.3372 0.1736 0.9753 4832TIP3 OH271069 6.057 5.262 8.428 0.3149 -0.1255 -0.2409 4832TIP3 H171070 6.086 5.277 8.338 -2.4939 1.3093 -1.0222 4832TIP3 H271071 6.059 5.349 8.468 0.2047 -0.5360 0.6624 4833TIP3 OH271072 2.335 11.499 11.479 -0.1520 0.0445 0.1549 4833TIP3 H171073 2.375 11.449 11.409 0.7628 0.0822 0.6367 4833TIP3 H271074 2.384 11.581 11.482 0.2361 -0.2030 1.2244 4834TIP3 OH271075 6.467 4.209 12.808 0.2743 -0.3789 0.4598 4834TIP3 H171076 6.463 4.247 12.720 1.2491 -1.7624 -0.2079 4834TIP3 H271077 6.412 4.131 12.803 0.3859 -0.5006 1.0732 4835TIP3 OH271078 10.030 0.828 9.831 0.4303 0.6138 -0.1971 4835TIP3 H171079 9.934 0.830 9.830 0.4350 1.7051 -1.9537 4835TIP3 H271080 10.056 0.920 9.830 1.5216 0.3322 0.1614 4836TIP3 OH271081 8.001 10.245 10.152 0.7074 0.4599 -0.2702 4836TIP3 H171082 7.955 10.163 10.171 -0.4603 1.4706 1.4575 4836TIP3 H271083 7.946 10.288 10.087 0.6433 0.4408 -0.2294 4837TIP3 OH271084 0.368 3.435 11.253 -0.8534 -0.0997 0.3266 4837TIP3 H171085 0.285 3.387 11.246 -0.6351 -0.3984 -0.2843 4837TIP3 H271086 0.347 3.510 11.308 -0.6833 -2.0883 3.3590 4838TIP3 OH271087 5.647 6.271 10.795 -0.2878 -0.3698 -0.6732 4838TIP3 H171088 5.667 6.269 10.701 0.4264 4.1080 -0.8459 4838TIP3 H271089 5.733 6.280 10.837 -0.6545 -1.6728 0.4138 4839TIP3 OH271090 8.038 7.003 10.841 0.1675 -0.0240 -0.3350 4839TIP3 H171091 8.122 6.961 10.825 0.2219 -0.1418 0.2451 4839TIP3 H271092 8.054 7.095 10.820 0.2182 -0.1787 -0.9985 4840TIP3 OH271093 5.040 6.564 10.356 -0.5308 -0.7664 0.6635 4840TIP3 H171094 5.125 6.526 10.335 -0.3558 0.6225 -1.6048 4840TIP3 H271095 4.977 6.494 10.341 -0.0407 -0.8547 -1.3213 4841TIP3 OH271096 4.490 2.825 1.061 0.3811 0.5073 0.0666 4841TIP3 H171097 4.445 2.744 1.036 0.6579 0.3890 -0.0631 4841TIP3 H271098 4.443 2.856 1.139 -0.5895 0.9649 -0.6786 4842TIP3 OH271099 6.091 9.675 10.427 0.0313 -0.1996 -0.0744 4842TIP3 H171100 6.144 9.669 10.506 2.1610 -0.3664 -1.4299 4842TIP3 H271101 6.154 9.693 10.357 -1.8406 0.6150 -1.6573 4843TIP3 OH271102 6.107 4.739 1.206 0.4682 0.7696 0.2024 4843TIP3 H171103 6.074 4.659 1.165 -0.1330 0.8877 0.4434 4843TIP3 H271104 6.193 4.753 1.166 -0.0068 0.7653 -0.8531 4844TIP3 OH271105 9.466 1.032 2.657 -0.0736 0.1117 -0.6418 4844TIP3 H171106 9.444 0.939 2.650 -1.6378 0.4704 -0.9379 4844TIP3 H271107 9.555 1.039 2.624 0.3064 -1.3811 0.0136 4845TIP3 OH271108 7.950 8.981 10.456 0.3632 0.2163 -0.3448 4845TIP3 H171109 7.943 9.017 10.545 0.1936 -0.4244 -0.0914 4845TIP3 H271110 7.864 8.943 10.438 0.8147 -0.9478 -0.1985 4846TIP3 OH271111 8.370 0.281 11.753 -0.1797 -0.0383 0.4090 4846TIP3 H171112 8.447 0.330 11.781 1.7409 -1.5561 -1.7971 4846TIP3 H271113 8.310 0.347 11.718 0.0459 1.1767 2.1918 4847TIP3 OH271114 8.207 11.483 0.881 0.3567 -0.2433 -0.0454 4847TIP3 H171115 8.140 11.425 0.917 0.1752 -0.1431 -0.2220 4847TIP3 H271116 8.249 11.431 0.813 -2.0135 0.9188 -2.5491 4848TIP3 OH271117 7.074 3.247 11.217 0.3967 -0.3968 0.8471 4848TIP3 H171118 7.014 3.217 11.148 1.0991 -0.4276 0.2444 4848TIP3 H271119 7.100 3.334 11.189 0.2793 -0.1978 1.3494 4849TIP3 OH271120 9.063 3.879 12.872 0.1527 -0.6482 0.3515 4849TIP3 H171121 8.980 3.840 12.845 0.9984 -3.8850 1.9660 4849TIP3 H271122 9.044 3.920 12.956 -0.1026 -0.0842 0.0249 4850TIP3 OH271123 11.347 9.922 8.193 -0.0366 -0.5029 0.4819 4850TIP3 H171124 11.440 9.916 8.172 -0.7113 -1.8613 -2.6201 4850TIP3 H271125 11.319 9.831 8.204 -0.7274 -0.0704 3.3618 4851TIP3 OH271126 9.238 7.071 8.699 -0.2491 -0.5148 -0.1339 4851TIP3 H171127 9.330 7.055 8.677 -0.3127 -0.2054 -0.6501 4851TIP3 H271128 9.193 6.990 8.675 -0.4489 0.0880 -1.9862 4852TIP3 OH271129 1.565 6.916 12.574 0.1624 0.1709 0.2988 4852TIP3 H171130 1.472 6.905 12.554 0.5905 -0.5362 -1.4683 4852TIP3 H271131 1.567 6.930 12.669 -1.8328 1.4420 0.2210 4853TIP3 OH271132 1.543 10.864 2.200 -0.3641 0.2139 -0.0577 4853TIP3 H171133 1.527 10.824 2.285 0.7417 1.0926 0.5737 4853TIP3 H271134 1.457 10.864 2.158 -1.1157 0.6202 1.4159 4854TIP3 OH271135 6.464 2.064 0.530 -0.0399 -0.2355 -0.4921 4854TIP3 H171136 6.489 2.139 0.583 0.0257 -0.0613 -0.7705 4854TIP3 H271137 6.392 2.023 0.578 -1.7725 1.4258 -1.5666 4855TIP3 OH271138 4.163 9.635 8.943 -0.0079 -0.0125 -0.1362 4855TIP3 H171139 4.208 9.565 8.896 1.6290 -0.0766 1.4068 4855TIP3 H271140 4.170 9.711 8.885 0.1670 -0.5582 -0.8521 4856TIP3 OH271141 7.371 10.419 2.247 -0.3829 0.1493 -0.3292 4856TIP3 H171142 7.290 10.425 2.196 -0.6002 -0.1744 -0.0315 4856TIP3 H271143 7.349 10.360 2.320 0.3019 -0.4434 -0.5925 4857TIP3 OH271144 0.634 4.360 1.355 0.0399 -0.1684 -0.0270 4857TIP3 H171145 0.620 4.416 1.279 0.1904 0.8413 0.6586 4857TIP3 H271146 0.636 4.421 1.429 1.7155 -0.9097 0.5888 4858TIP3 OH271147 4.593 7.060 8.830 -0.2352 0.3911 0.4109 4858TIP3 H171148 4.607 7.154 8.834 0.8575 0.2276 0.5695 4858TIP3 H271149 4.498 7.050 8.834 -0.4143 1.5197 -0.5009 4859TIP3 OH271150 6.581 0.938 9.598 -0.1366 0.4363 0.3369 4859TIP3 H171151 6.487 0.941 9.582 -0.1008 1.1455 0.2260 4859TIP3 H271152 6.620 0.981 9.521 0.3256 -0.4937 0.0310 4860TIP3 OH271153 1.128 6.260 11.347 0.2352 0.8919 -0.5467 4860TIP3 H171154 1.082 6.334 11.388 -0.5007 -0.4172 1.0864 4860TIP3 H271155 1.064 6.220 11.289 0.7613 1.7367 -1.7534 4861TIP3 OH271156 11.410 4.577 12.500 -0.2165 0.2537 -0.0664 4861TIP3 H171157 11.473 4.640 12.536 0.5794 -1.3919 1.6269 4861TIP3 H271158 11.360 4.547 12.577 -0.1693 -1.5598 -0.6822 4862TIP3 OH271159 4.068 2.780 1.309 -0.3222 0.2771 -0.0270 4862TIP3 H171160 4.102 2.763 1.397 3.1337 0.9701 -1.1092 4862TIP3 H271161 4.055 2.875 1.306 0.5562 0.3837 -0.5729 4863TIP3 OH271162 6.338 5.878 0.898 0.1357 0.2134 -0.0800 4863TIP3 H171163 6.395 5.953 0.916 -0.8568 1.0049 -0.1116 4863TIP3 H271164 6.333 5.831 0.982 0.0326 0.7143 0.2010 4864TIP3 OH271165 0.240 6.683 9.504 0.1877 0.1521 0.0092 4864TIP3 H171166 0.290 6.739 9.444 -0.0656 0.3442 -0.0255 4864TIP3 H271167 0.171 6.740 9.537 1.5874 0.7023 2.1630 4865TIP3 OH271168 1.880 3.741 12.307 0.6810 -0.8009 0.4755 4865TIP3 H171169 1.974 3.727 12.298 0.6248 -0.8025 -0.1845 4865TIP3 H271170 1.866 3.830 12.274 0.3676 -1.0379 -0.0411 4866TIP3 OH271171 10.144 8.133 3.096 0.2249 -0.3848 -0.2772 4866TIP3 H171172 10.227 8.167 3.065 -0.7300 2.9382 0.4643 4866TIP3 H271173 10.129 8.176 3.180 -2.1351 -1.0058 -0.2918 4867TIP3 OH271174 5.548 6.155 9.091 0.4292 -0.7530 -0.0535 4867TIP3 H171175 5.472 6.185 9.041 0.2912 -1.3385 -0.2027 4867TIP3 H271176 5.565 6.067 9.058 -0.7960 -1.9108 2.1495 4868TIP3 OH271177 4.882 11.497 1.691 0.0938 0.1144 0.3647 4868TIP3 H171178 4.824 11.530 1.760 0.0574 1.3627 -0.2498 4868TIP3 H271179 4.954 11.559 1.687 -0.4212 0.6559 -1.4193 4869TIP3 OH271180 7.216 3.954 10.191 0.0881 0.2756 -0.7040 4869TIP3 H171181 7.264 3.892 10.137 0.7039 0.5667 -0.5123 4869TIP3 H271182 7.181 4.018 10.130 -1.6109 -0.9227 -1.0335 4870TIP3 OH271183 4.880 8.860 9.497 -0.0523 -0.3026 0.0717 4870TIP3 H171184 4.856 8.873 9.405 3.2323 -1.8920 -1.1704 4870TIP3 H271185 4.936 8.935 9.517 -0.4032 -0.1934 0.6396 4871TIP3 OH271186 6.152 9.871 8.762 -0.0055 0.0042 -0.3043 4871TIP3 H171187 6.158 9.957 8.720 1.3903 -0.8932 -2.1450 4871TIP3 H271188 6.063 9.842 8.744 -0.4573 1.0091 0.2418 4872TIP3 OH271189 8.258 7.956 9.168 0.1100 0.0990 -0.5234 4872TIP3 H171190 8.203 8.001 9.232 -0.1366 -1.4932 0.4249 4872TIP3 H271191 8.211 7.967 9.085 -0.4718 0.6636 -0.1333 4873TIP3 OH271192 4.050 5.681 1.942 0.3723 0.3291 -0.3940 4873TIP3 H171193 3.994 5.724 2.007 -1.1221 -1.5092 -0.3567 4873TIP3 H271194 4.067 5.748 1.876 1.6347 2.1488 1.6735 4874TIP3 OH271195 9.792 1.410 9.450 0.4147 0.2157 0.2269 4874TIP3 H171196 9.745 1.486 9.484 1.4842 2.3458 -2.5998 4874TIP3 H271197 9.882 1.440 9.439 1.0014 -1.6518 -0.5056 4875TIP3 OH271198 9.404 7.409 11.546 0.3375 0.1604 0.2826 4875TIP3 H171199 9.478 7.428 11.489 -0.1654 1.5901 0.0572 4875TIP3 H271200 9.443 7.365 11.622 1.3256 0.3081 -0.1232 4876TIP3 OH271201 7.530 0.383 9.104 0.0994 -0.3242 -0.7223 4876TIP3 H171202 7.488 0.343 9.181 0.3411 0.5074 -0.1348 4876TIP3 H271203 7.473 0.360 9.031 0.7573 -2.5483 -0.5855 4877TIP3 OH271204 2.828 9.287 10.230 -0.0635 0.2767 -0.2871 4877TIP3 H171205 2.852 9.276 10.138 1.6464 -1.0481 0.2554 4877TIP3 H271206 2.797 9.200 10.257 0.6127 0.3244 0.6819 4878TIP3 OH271207 7.377 3.039 9.635 0.2290 0.0022 0.1500 4878TIP3 H171208 7.322 3.077 9.566 0.4059 1.2698 0.6893 4878TIP3 H271209 7.397 2.951 9.603 -0.3129 0.2951 -1.0649 4879TIP3 OH271210 6.168 4.666 12.932 -0.2257 0.5776 -0.1180 4879TIP3 H171211 6.187 4.575 12.953 -1.4166 0.1024 -0.9876 4879TIP3 H271212 6.177 4.712 13.015 -1.5632 -0.6831 0.7805 4880TIP3 OH271213 4.416 8.235 11.130 0.2934 0.1602 0.0531 4880TIP3 H171214 4.415 8.276 11.216 0.3837 0.7324 -0.2150 4880TIP3 H271215 4.509 8.234 11.105 0.0216 3.6348 -1.7297 4881TIP3 OH271216 10.323 5.647 9.489 -0.9522 -0.4519 -0.7088 4881TIP3 H171217 10.246 5.680 9.535 -1.6813 -2.6241 -0.2590 4881TIP3 H271218 10.394 5.653 9.553 -1.9882 -3.5948 0.9265 4882TIP3 OH271219 11.382 5.661 10.129 -0.0473 0.3083 -0.2658 4882TIP3 H171220 11.317 5.729 10.146 -1.2978 -0.7808 -0.4782 4882TIP3 H271221 11.408 5.631 10.216 -0.6903 -0.0237 -0.1839 4883TIP3 OH271222 4.975 2.249 8.951 -0.1509 0.0137 -0.3988 4883TIP3 H171223 4.980 2.233 8.856 1.3592 -2.9515 0.0623 4883TIP3 H271224 4.882 2.267 8.967 -0.3447 1.1622 -2.4901 4884TIP3 OH271225 9.450 0.408 2.125 0.8477 0.4150 -0.6447 4884TIP3 H171226 9.514 0.463 2.171 1.5052 -1.2580 0.5627 4884TIP3 H271227 9.497 0.376 2.048 0.8361 0.6925 -0.7663 4885TIP3 OH271228 7.379 2.230 10.141 0.7782 0.0795 0.2941 4885TIP3 H171229 7.369 2.235 10.046 0.7627 -0.0926 0.2858 4885TIP3 H271230 7.323 2.300 10.175 -0.4622 -0.8553 0.2486 4886TIP3 OH271231 4.590 10.263 11.079 -0.3356 -0.5940 -0.2037 4886TIP3 H171232 4.535 10.336 11.106 -1.8671 -1.2797 -1.3285 4886TIP3 H271233 4.638 10.239 11.158 -0.4237 1.0704 0.3902 4887TIP3 OH271234 2.629 5.405 8.912 0.0646 -0.6380 0.4149 4887TIP3 H171235 2.656 5.467 8.980 0.4374 -1.4158 0.9939 4887TIP3 H271236 2.711 5.378 8.871 -0.1550 -0.2106 -0.3245 4888TIP3 OH271237 9.033 5.148 11.541 0.1428 -0.3044 0.2208 4888TIP3 H171238 9.109 5.180 11.590 0.7949 -1.1607 -0.2098 4888TIP3 H271239 9.053 5.056 11.522 -1.6773 -1.0126 1.4181 4889TIP3 OH271240 2.804 10.205 8.653 -0.3556 0.5973 0.0204 4889TIP3 H171241 2.743 10.140 8.689 -1.4532 1.9967 0.7944 4889TIP3 H271242 2.873 10.153 8.612 -1.2064 -1.0496 0.5827 4890TIP3 OH271243 6.254 11.130 11.807 -0.9759 0.1198 0.0751 4890TIP3 H171244 6.328 11.100 11.860 0.4900 0.2598 -1.7762 4890TIP3 H271245 6.201 11.052 11.794 1.0469 -1.0497 -1.9303 4891TIP3 OH271246 4.399 1.751 13.502 0.3029 0.2646 -0.4682 4891TIP3 H171247 4.388 1.825 13.442 2.0587 -0.4272 -1.7166 4891TIP3 H271248 4.396 1.791 13.589 0.3849 1.6925 -1.0912 4892TIP3 OH271249 8.240 6.768 8.497 0.3712 -0.4390 0.0461 4892TIP3 H171250 8.258 6.828 8.424 0.1790 -0.0039 0.3558 4892TIP3 H271251 8.146 6.774 8.510 0.6537 1.1700 1.7532 4893TIP3 OH271252 5.809 1.442 11.705 -0.0499 -0.7711 0.1545 4893TIP3 H171253 5.795 1.362 11.654 -1.6834 0.0011 -0.6743 4893TIP3 H271254 5.799 1.414 11.796 0.0411 -1.6207 -0.0825 4894TIP3 OH271255 6.970 7.194 11.188 0.9357 0.5890 0.1105 4894TIP3 H171256 6.923 7.278 11.193 -1.8820 -0.5431 -3.2722 4894TIP3 H271257 6.915 7.133 11.237 1.3208 0.1242 -0.0336 4895TIP3 OH271258 2.212 1.867 12.029 0.8125 -0.0719 0.1848 4895TIP3 H171259 2.177 1.922 11.959 2.3243 0.5206 -0.1265 4895TIP3 H271260 2.267 1.925 12.080 0.2307 -0.6524 1.5277 4896TIP3 OH271261 10.090 0.740 12.493 0.2875 -0.0258 0.5117 4896TIP3 H171262 10.106 0.685 12.570 -0.3135 -0.3693 0.3961 4896TIP3 H271263 10.161 0.718 12.433 0.1967 -0.5003 0.5705 4897TIP3 OH271264 8.004 1.387 11.376 0.1907 0.3119 0.1414 4897TIP3 H171265 8.030 1.417 11.463 -4.5659 0.5760 1.7442 4897TIP3 H271266 7.997 1.292 11.384 -0.9426 0.4011 0.3041 4898TIP3 OH271267 8.050 6.806 11.234 -0.1591 -0.4164 -0.3668 4898TIP3 H171268 8.047 6.806 11.138 -2.7832 0.3190 -0.3646 4898TIP3 H271269 8.044 6.714 11.258 1.0054 -0.6507 -0.8545 4899TIP3 OH271270 5.719 10.990 11.764 -0.3822 0.3836 0.2635 4899TIP3 H171271 5.728 11.074 11.718 -1.5845 0.5644 0.3210 4899TIP3 H271272 5.625 10.984 11.785 -0.3272 -1.0190 0.1941 4900TIP3 OH271273 8.108 4.386 9.923 0.0562 0.6362 -0.2391 4900TIP3 H171274 8.190 4.370 9.968 0.5183 0.6808 -1.0392 4900TIP3 H271275 8.133 4.434 9.844 -0.5310 -0.7836 -1.3305 4901TIP3 OH271276 6.370 7.140 11.413 0.0920 0.5150 -0.0360 4901TIP3 H171277 6.408 7.087 11.343 0.4894 1.3926 -0.4988 4901TIP3 H271278 6.292 7.179 11.374 0.3112 1.0020 0.0030 4902TIP3 OH271279 3.743 9.126 12.704 0.1333 -0.1331 0.3087 4902TIP3 H171280 3.648 9.137 12.695 -0.0120 -1.1543 0.4217 4902TIP3 H271281 3.770 9.088 12.620 0.4272 0.0453 0.3236 4903TIP3 OH271282 5.789 2.209 1.063 0.8020 0.4531 0.5704 4903TIP3 H171283 5.735 2.274 1.018 -1.4567 -1.0316 0.9331 4903TIP3 H271284 5.725 2.152 1.108 2.6817 -1.5048 0.9388 4904TIP3 OH271285 7.760 8.034 10.906 0.2496 -0.1629 0.5562 4904TIP3 H171286 7.704 8.012 10.831 1.1011 0.5407 -0.3123 4904TIP3 H271287 7.845 8.052 10.867 1.4282 -2.3621 1.9527 4905TIP3 OH271288 4.195 7.665 1.339 -0.5842 -0.2778 0.4075 4905TIP3 H171289 4.142 7.717 1.400 1.3625 -0.4858 2.4354 4905TIP3 H271290 4.222 7.589 1.390 0.6200 -0.7887 -0.9304 4906TIP3 OH271291 4.192 6.913 9.743 0.6210 0.2241 -0.3581 4906TIP3 H171292 4.142 6.899 9.663 1.2653 -1.6478 -0.4740 4906TIP3 H271293 4.177 7.006 9.765 1.6973 1.2413 -3.4708 4907TIP3 OH271294 9.248 10.871 11.789 0.1048 0.4117 -0.0749 4907TIP3 H171295 9.306 10.925 11.735 0.9066 1.3678 1.6720 4907TIP3 H271296 9.209 10.932 11.851 0.3071 -0.8598 1.3608 4908TIP3 OH271297 3.008 7.565 11.268 -0.6392 -0.1059 0.2593 4908TIP3 H171298 3.038 7.563 11.177 0.4435 -1.2737 0.6113 4908TIP3 H271299 3.060 7.497 11.312 0.0370 1.4903 2.0915 4909TIP3 OH271300 4.316 6.534 10.311 -0.0159 0.0991 0.0791 4909TIP3 H171301 4.282 6.488 10.234 -0.5848 0.9769 -0.2110 4909TIP3 H271302 4.248 6.598 10.332 -0.4283 -0.8927 2.0430 4910TIP3 OH271303 0.825 8.871 10.852 -0.1746 -0.1774 0.2983 4910TIP3 H171304 0.890 8.934 10.823 0.3903 -1.0115 -0.3077 4910TIP3 H271305 0.876 8.796 10.882 -0.8085 -1.5776 -1.8556 4911TIP3 OH271306 0.134 9.563 12.544 -0.2500 0.0534 0.0569 4911TIP3 H171307 0.170 9.559 12.633 -0.1995 -0.4722 0.0211 4911TIP3 H271308 0.146 9.654 12.517 0.7081 -0.0168 0.1907 4912TIP3 OH271309 10.651 5.709 9.027 -0.1218 0.6705 -0.2116 4912TIP3 H171310 10.715 5.781 9.031 2.8607 -1.7221 3.4500 4912TIP3 H271311 10.694 5.642 8.974 -0.7426 -0.0284 0.1516 4913TIP3 OH271312 8.497 7.585 12.504 -0.1051 -0.1030 -0.3373 4913TIP3 H171313 8.405 7.607 12.511 -0.5398 -2.2214 1.7827 4913TIP3 H271314 8.500 7.515 12.439 0.2008 0.6832 -1.1999 4914TIP3 OH271315 0.735 4.884 12.983 0.1558 -0.1155 -0.3635 4914TIP3 H171316 0.725 4.843 13.069 0.2282 1.3456 0.3773 4914TIP3 H271317 0.811 4.941 12.992 -0.3138 0.6733 -1.1361 4915TIP3 OH271318 6.637 4.925 10.153 0.0448 -0.1582 -0.2299 4915TIP3 H171319 6.624 5.009 10.197 0.6272 -0.0375 -0.2791 4915TIP3 H271320 6.715 4.889 10.194 0.2849 -0.2877 -0.7974 4916TIP3 OH271321 0.438 1.811 8.392 0.4718 -0.3915 -0.5465 4916TIP3 H171322 0.462 1.797 8.300 -1.0350 1.3052 -1.2478 4916TIP3 H271323 0.367 1.874 8.389 0.2510 -0.4499 1.8072 4917TIP3 OH271324 3.611 7.954 3.788 0.2670 -0.1900 0.0547 4917TIP3 H171325 3.573 8.042 3.786 0.4310 -0.1234 -0.9802 4917TIP3 H271326 3.544 7.899 3.746 0.0705 -0.6021 0.8988 4918TIP3 OH271327 7.669 4.347 9.758 -0.3249 0.3007 0.3872 4918TIP3 H171328 7.617 4.308 9.688 -0.0033 -2.0469 1.3737 4918TIP3 H271329 7.747 4.292 9.765 0.8179 1.9110 1.0116 4919TIP3 OH271330 11.484 7.165 0.482 -0.1706 -0.0941 -0.1185 4919TIP3 H171331 11.389 7.164 0.474 -0.1592 -0.3339 -0.2364 4919TIP3 H271332 11.507 7.257 0.495 -0.4448 -0.0770 0.2618 4920TIP3 OH271333 5.541 5.845 11.619 -0.4414 0.6037 0.4552 4920TIP3 H171334 5.538 5.883 11.532 0.6917 0.9002 0.5289 4920TIP3 H271335 5.634 5.828 11.635 -0.7161 -0.2460 1.2631 4921TIP3 OH271336 7.073 11.324 8.891 -0.3509 -0.1563 -0.1560 4921TIP3 H171337 7.101 11.383 8.962 -0.9690 1.8871 -1.5109 4921TIP3 H271338 7.129 11.247 8.901 1.0959 0.9859 1.2446 4922TIP3 OH271339 2.703 7.153 3.896 -0.3445 -0.2489 0.4707 4922TIP3 H171340 2.716 7.059 3.892 3.4276 0.1951 -2.1459 4922TIP3 H271341 2.621 7.168 3.848 0.1700 -2.0438 -1.0732 4923TIP3 OH271342 7.800 5.296 8.880 0.0885 -0.1283 -0.7125 4923TIP3 H171343 7.751 5.272 8.801 -0.3885 0.0941 -0.4888 4923TIP3 H271344 7.741 5.274 8.952 0.8995 -1.2655 -0.3559 4924TIP3 OH271345 0.700 2.775 10.343 -0.2725 0.0729 -0.4370 4924TIP3 H171346 0.742 2.847 10.389 0.3724 -0.6692 0.1480 4924TIP3 H271347 0.715 2.698 10.398 -1.1913 -0.4709 -0.9063 4925TIP3 OH271348 7.142 4.522 11.017 -0.4252 -0.0656 -0.3135 4925TIP3 H171349 7.076 4.558 10.957 -0.9300 -0.7808 -0.2019 4925TIP3 H271350 7.225 4.559 10.987 -0.1449 -2.8189 -3.5169 4926TIP3 OH271351 0.786 8.350 10.392 0.1229 -0.4422 0.3725 4926TIP3 H171352 0.723 8.307 10.449 -1.6390 -0.7793 -1.6659 4926TIP3 H271353 0.793 8.439 10.427 -0.8615 -0.6453 1.1430 4927TIP3 OH271354 5.982 5.139 8.715 -0.1285 -0.0073 -0.0101 4927TIP3 H171355 5.936 5.222 8.700 -1.8469 -0.9932 -0.3792 4927TIP3 H271356 6.018 5.115 8.630 2.4012 1.4485 0.5369 4928TIP3 OH271357 7.790 11.307 11.217 -0.6462 -0.4559 -0.3961 4928TIP3 H171358 7.850 11.296 11.143 -0.7205 -0.7355 -0.4161 4928TIP3 H271359 7.844 11.347 11.285 -0.5457 -0.3091 -0.5587 4929TIP3 OH271360 3.462 11.257 11.907 -0.4554 0.1718 -0.2492 4929TIP3 H171361 3.546 11.211 11.910 -1.3221 -1.4724 1.6809 4929TIP3 H271362 3.457 11.303 11.991 -0.7687 1.6946 -1.0698 4930TIP3 OH271363 10.716 4.823 9.830 -0.3663 -0.0587 -0.1984 4930TIP3 H171364 10.760 4.770 9.897 0.9981 0.4736 -0.6287 4930TIP3 H271365 10.632 4.781 9.817 0.3189 -1.5850 0.1306 4931TIP3 OH271366 4.919 1.749 10.219 0.2933 -0.6077 -0.4986 4931TIP3 H171367 4.881 1.789 10.297 -1.4119 -1.9423 -0.5937 4931TIP3 H271368 4.893 1.807 10.147 0.0144 -0.5167 -0.3265 4932TIP3 OH271369 9.191 6.305 1.030 0.2365 0.1770 -0.0215 4932TIP3 H171370 9.109 6.260 1.011 0.0240 0.7031 -0.3887 4932TIP3 H271371 9.212 6.279 1.119 -1.5223 1.7839 0.9493 4933TIP3 OH271372 1.485 7.849 10.167 0.5081 -0.0967 -0.8498 4933TIP3 H171373 1.449 7.857 10.256 1.4348 -0.1972 -0.4497 4933TIP3 H271374 1.549 7.779 10.174 1.4853 0.7255 -1.2998 4934TIP3 OH271375 7.834 11.439 11.468 -0.3762 -0.1987 0.3040 4934TIP3 H171376 7.765 11.505 11.470 0.2314 0.4385 2.9766 4934TIP3 H271377 7.796 11.362 11.510 0.1668 -0.2422 0.7276 4935TIP3 OH271378 5.394 9.701 0.165 0.2811 -0.5389 -0.1171 4935TIP3 H171379 5.364 9.786 0.136 0.1588 -0.7956 -0.7537 4935TIP3 H271380 5.441 9.719 0.247 0.9111 0.2298 -0.6376 4936TIP3 OH271381 5.329 8.505 11.260 0.0298 -0.2833 -0.1895 4936TIP3 H171382 5.422 8.499 11.235 -0.1508 -2.2229 -0.5291 4936TIP3 H271383 5.290 8.424 11.229 -1.8899 0.6341 -0.3279 4937TIP3 OH271384 11.415 8.716 11.960 0.1433 -0.2104 0.3270 4937TIP3 H171385 11.450 8.787 12.014 0.4856 -1.1763 1.4160 4937TIP3 H271386 11.411 8.641 12.019 -1.5480 -0.7501 -0.4017 4938TIP3 OH271387 8.999 0.185 4.121 -0.3097 -0.2707 0.1972 4938TIP3 H171388 8.980 0.267 4.076 1.2992 0.0314 -0.0193 4938TIP3 H271389 8.989 0.207 4.214 0.0099 0.1673 0.1367 4939TIP3 OH271390 2.119 1.128 11.185 0.0039 0.9226 -0.1615 4939TIP3 H171391 2.130 1.220 11.163 0.9490 0.2630 -2.6990 4939TIP3 H271392 2.032 1.105 11.152 -0.1687 0.8481 0.3301 4940TIP3 OH271393 4.639 4.392 9.328 -0.5795 0.4033 0.5928 4940TIP3 H171394 4.560 4.412 9.377 -1.1200 -0.5246 0.1255 4940TIP3 H271395 4.629 4.440 9.246 -1.7643 -1.4991 -0.4294 4941TIP3 OH271396 4.838 1.845 1.722 -0.1678 -0.1201 -0.0100 4941TIP3 H171397 4.847 1.940 1.732 -0.4749 -0.1755 0.8522 4941TIP3 H271398 4.899 1.808 1.786 -1.5048 -0.4917 1.0792 4942TIP3 OH271399 4.795 1.323 8.933 0.2576 -0.5556 0.6477 4942TIP3 H171400 4.858 1.389 8.903 0.1544 -0.1013 1.4045 4942TIP3 H271401 4.714 1.343 8.886 0.0948 0.1569 1.2152 4943TIP3 OH271402 8.251 4.067 9.011 0.3832 -0.0732 -0.1699 4943TIP3 H171403 8.286 4.019 8.936 1.0070 1.9678 -1.2711 4943TIP3 H271404 8.182 4.122 8.975 -0.5387 -0.3642 1.0908 4944TIP3 OH271405 7.045 5.368 8.337 0.4936 -0.5370 0.6039 4944TIP3 H171406 7.028 5.350 8.244 0.3479 1.0768 0.2722 4944TIP3 H271407 6.998 5.300 8.384 -1.0378 -0.2809 -0.4698 4945TIP3 OH271408 10.121 9.864 11.317 0.4071 -0.6414 0.2686 4945TIP3 H171409 10.117 9.829 11.406 1.3408 -0.2392 0.4723 4945TIP3 H271410 10.214 9.876 11.300 0.1540 1.1053 -0.0342 4946TIP3 OH271411 2.354 10.330 11.152 -0.6075 0.2205 -0.1440 4946TIP3 H171412 2.296 10.323 11.076 -1.4598 1.5879 0.3385 4946TIP3 H271413 2.298 10.307 11.226 -0.2893 0.6690 0.2404 4947TIP3 OH271414 1.152 5.089 11.962 0.9298 -0.0083 0.2323 4947TIP3 H171415 1.106 5.007 11.944 -0.4907 0.7202 0.4024 4947TIP3 H271416 1.100 5.156 11.918 1.4168 0.9405 1.0523 4948TIP3 OH271417 0.967 0.062 0.814 -0.1753 0.0130 -0.8846 4948TIP3 H171418 1.014 -0.021 0.803 -1.0333 -0.5299 -0.6400 4948TIP3 H271419 0.874 0.036 0.815 -0.4078 0.5329 2.6514 4949TIP3 OH271420 4.428 2.549 10.259 0.4271 -0.2346 0.1659 4949TIP3 H171421 4.455 2.566 10.169 1.8744 0.9438 0.7924 4949TIP3 H271422 4.493 2.487 10.292 0.6778 0.3592 0.7953 4950TIP3 OH271423 6.321 3.627 12.707 0.0644 0.2428 0.1253 4950TIP3 H171424 6.249 3.676 12.748 -0.4416 3.1426 -3.5945 4950TIP3 H271425 6.278 3.554 12.663 0.1605 -0.9007 1.8576 4951TIP3 OH271426 5.862 11.474 10.720 0.4269 -0.3267 0.6496 4951TIP3 H171427 5.821 11.394 10.688 1.7978 -0.7581 -0.1090 4951TIP3 H271428 5.956 11.459 10.709 0.7292 1.2057 0.9244 4952TIP3 OH271429 10.937 3.934 4.513 0.2341 0.3180 -0.1964 4952TIP3 H171430 11.011 3.952 4.571 -0.5600 0.2936 0.8454 4952TIP3 H271431 10.864 3.916 4.572 0.0931 -2.7784 -1.1768 4953TIP3 OH271432 11.516 10.306 12.320 0.3054 -0.0507 0.3714 4953TIP3 H171433 11.569 10.377 12.355 -1.5115 1.3804 0.4107 4953TIP3 H271434 11.519 10.317 12.225 2.0628 -1.5448 0.1889 4954TIP3 OH271435 10.362 8.706 8.318 0.2695 0.0609 0.1484 4954TIP3 H171436 10.428 8.651 8.362 1.6496 1.2161 -0.3907 4954TIP3 H271437 10.410 8.785 8.294 -0.9811 0.3472 -1.5631 4955TIP3 OH271438 4.445 2.823 10.840 -0.2368 -0.0504 -0.2720 4955TIP3 H171439 4.381 2.752 10.842 -1.6644 1.1824 -0.5987 4955TIP3 H271440 4.458 2.845 10.932 0.7701 -1.1730 -0.1159 4956TIP3 OH271441 6.590 8.401 9.543 0.0234 -0.4528 0.1325 4956TIP3 H171442 6.551 8.334 9.487 0.3909 0.2784 -1.0382 4956TIP3 H271443 6.623 8.353 9.619 -0.1653 -1.5212 -0.4430 4957TIP3 OH271444 6.927 3.678 2.315 0.1914 -0.5465 -0.4782 4957TIP3 H171445 6.947 3.688 2.221 0.9904 2.0321 -0.1276 4957TIP3 H271446 6.839 3.642 2.317 -0.6819 1.2694 -2.2970 4958TIP3 OH271447 4.414 5.969 9.749 0.5060 -0.4228 -0.0648 4958TIP3 H171448 4.510 5.967 9.752 0.4721 -0.2696 2.1533 4958TIP3 H271449 4.387 5.878 9.762 0.3374 -0.4259 -0.4234 4959TIP3 OH271450 7.240 11.081 8.806 0.2545 0.3626 -0.1044 4959TIP3 H171451 7.289 11.102 8.886 1.1744 0.1575 -0.5976 4959TIP3 H271452 7.273 10.995 8.780 -0.1036 0.3920 -0.6565 4960TIP3 OH271453 2.924 5.666 12.491 0.6059 -0.7930 0.6370 4960TIP3 H171454 2.834 5.664 12.458 1.0015 0.1450 -0.5455 4960TIP3 H271455 2.962 5.745 12.452 3.3580 -3.4372 -2.6355 4961TIP3 OH271456 4.293 7.258 9.330 -0.3419 0.1053 0.0757 4961TIP3 H171457 4.261 7.207 9.256 1.0428 0.3148 -0.7104 4961TIP3 H271458 4.214 7.287 9.376 -1.1978 -0.8257 -0.7684 4962TIP3 OH271459 0.554 9.644 10.338 0.4683 -0.5952 0.2128 4962TIP3 H171460 0.534 9.721 10.284 0.5673 -0.9684 -0.3595 4962TIP3 H271461 0.473 9.628 10.387 0.5665 0.0933 0.6124 4963TIP3 OH271462 7.513 0.907 9.771 -0.4626 0.3907 -0.5230 4963TIP3 H171463 7.503 0.927 9.678 -1.2478 -0.7357 -0.6989 4963TIP3 H271464 7.507 0.812 9.776 0.0731 0.3987 0.6356 4964TIP3 OH271465 5.575 5.266 9.543 -0.9157 -0.1156 -0.2692 4964TIP3 H171466 5.613 5.207 9.608 -1.6049 0.2665 0.4857 4964TIP3 H271467 5.648 5.322 9.517 -1.0612 1.0854 1.6978 4965TIP3 OH271468 2.288 8.326 10.167 -0.8106 -0.1095 1.0869 4965TIP3 H171469 2.319 8.241 10.198 -1.0737 -0.3465 0.7052 4965TIP3 H271470 2.313 8.329 10.074 -0.5750 0.3383 1.1582 4966TIP3 OH271471 5.173 2.211 0.854 0.4182 -0.3360 -0.0860 4966TIP3 H171472 5.167 2.264 0.775 1.5369 -0.0512 0.0098 4966TIP3 H271473 5.175 2.275 0.926 -2.2307 -0.6039 0.3384 4967TIP3 OH271474 10.787 4.532 0.507 -0.4669 0.0839 0.3415 4967TIP3 H171475 10.777 4.511 0.414 -1.7128 0.0409 0.4601 4967TIP3 H271476 10.880 4.549 0.518 -0.2441 -0.2523 -0.8433 4968TIP3 OH271477 5.518 8.744 11.489 0.0212 -0.3571 0.3028 4968TIP3 H171478 5.449 8.807 11.510 -0.2742 -0.2674 -0.8529 4968TIP3 H271479 5.599 8.791 11.508 -0.2039 0.3322 -0.3678 4969TIP3 OH271480 10.829 7.544 10.981 0.5965 -0.4093 0.6096 4969TIP3 H171481 10.896 7.611 10.992 1.1163 -0.9799 0.9881 4969TIP3 H271482 10.764 7.563 11.049 1.6784 -1.3812 1.9848 4970TIP3 OH271483 4.767 7.818 13.228 -0.5286 -0.0519 -0.0315 4970TIP3 H171484 4.759 7.743 13.169 1.9571 0.1353 -0.7015 4970TIP3 H271485 4.777 7.778 13.315 -1.0212 -0.4132 -0.1319 4971TIP3 OH271486 6.748 11.576 2.179 0.3462 0.0440 -0.1479 4971TIP3 H171487 6.664 11.595 2.221 0.4332 0.4993 -0.1859 4971TIP3 H271488 6.813 11.617 2.235 0.4560 0.7712 -0.7956 4972TIP3 OH271489 4.544 9.703 9.200 -0.5652 0.1091 0.1485 4972TIP3 H171490 4.517 9.619 9.163 -0.7048 -0.3769 1.3039 4972TIP3 H271491 4.561 9.759 9.124 0.0693 -1.1319 -0.6633 4973TIP3 OH271492 5.071 9.090 11.588 -0.2875 -0.2415 -0.1001 4973TIP3 H171493 5.113 9.060 11.669 0.3655 -0.6105 -0.5611 4973TIP3 H271494 5.011 9.020 11.565 -1.1065 0.2440 0.5076 4974TIP3 OH271495 3.190 7.480 9.493 -0.6235 -0.2890 0.4996 4974TIP3 H171496 3.205 7.480 9.399 0.4198 -3.2904 0.5262 4974TIP3 H271497 3.244 7.551 9.526 1.8186 -1.3351 -0.9359 4975TIP3 OH271498 10.263 5.007 2.917 -0.2063 0.7362 0.0289 4975TIP3 H171499 10.356 4.996 2.934 0.0755 1.6994 -0.7959 4975TIP3 H271500 10.258 5.044 2.829 -1.4405 -0.5979 -0.5043 4976TIP3 OH271501 11.086 3.299 11.238 0.1514 -0.2159 -0.2870 4976TIP3 H171502 11.077 3.393 11.253 0.5174 0.1450 -2.1079 4976TIP3 H271503 11.029 3.259 11.303 -1.6916 1.3569 -0.8307 4977TIP3 OH271504 9.821 0.507 13.262 -0.6572 -0.1774 -0.3893 4977TIP3 H171505 9.844 0.424 13.305 -1.6146 0.0156 0.5426 4977TIP3 H271506 9.866 0.574 13.313 2.4914 -0.1968 -2.8019 4978TIP3 OH271507 8.824 9.868 12.752 -0.0816 0.3907 0.3684 4978TIP3 H171508 8.807 9.893 12.842 -0.5044 -0.0323 0.4106 4978TIP3 H271509 8.912 9.831 12.754 0.1947 1.0390 0.4672 4979TIP3 OH271510 5.230 0.278 1.583 0.0706 0.7620 0.5686 4979TIP3 H171511 5.234 0.355 1.526 -1.8403 0.5068 0.0033 4979TIP3 H271512 5.160 0.298 1.645 -0.8840 -0.7375 0.0244 4980TIP3 OH271513 8.960 7.071 11.763 0.0965 0.6719 0.0193 4980TIP3 H171514 8.970 7.102 11.673 1.1655 0.8445 0.1892 4980TIP3 H271515 8.880 7.019 11.761 0.1643 0.5857 -1.0583 4981TIP3 OH271516 8.242 0.938 13.501 -0.2536 -0.1234 -0.5046 4981TIP3 H171517 8.200 0.855 13.478 1.2442 -1.3824 1.0120 4981TIP3 H271518 8.173 0.990 13.541 -0.6808 -1.7003 0.9326 4982TIP3 OH271519 5.704 8.713 10.501 -0.4413 -0.3356 0.5508 4982TIP3 H171520 5.702 8.645 10.569 -0.2092 -0.4207 0.4734 4982TIP3 H271521 5.731 8.666 10.422 0.4448 -0.0151 0.6583 4983TIP3 OH271522 0.524 3.868 10.880 -0.2185 0.3200 -0.3001 4983TIP3 H171523 0.586 3.928 10.839 1.1355 -0.4196 0.5944 4983TIP3 H271524 0.492 3.916 10.957 -1.2531 0.9409 -1.0991 4984TIP3 OH271525 9.998 6.860 8.566 -0.7992 0.0310 -0.0558 4984TIP3 H171526 10.058 6.825 8.500 0.2350 -0.3347 1.0254 4984TIP3 H271527 9.970 6.944 8.532 1.7233 1.0431 0.1458 4985TIP3 OH271528 5.628 2.543 11.178 -0.1975 -0.4824 0.0491 4985TIP3 H171529 5.590 2.455 11.187 0.9325 -1.0832 -0.7890 4985TIP3 H271530 5.703 2.542 11.238 0.6920 -0.6150 -1.0488 4986TIP3 OH271531 8.834 8.121 12.673 0.1276 -0.4717 -0.1389 4986TIP3 H171532 8.883 8.161 12.601 0.0228 0.3250 0.2180 4986TIP3 H271533 8.815 8.194 12.732 1.7682 -1.3498 1.5897 4987TIP3 OH271534 10.822 0.460 12.691 -0.2002 -0.0474 -0.6998 4987TIP3 H171535 10.782 0.488 12.608 -0.5564 0.7077 -0.2831 4987TIP3 H271536 10.908 0.502 12.691 -1.3488 2.5549 0.6747 4988TIP3 OH271537 4.307 1.163 12.859 0.0707 0.0579 -0.6767 4988TIP3 H171538 4.284 1.256 12.869 -1.3815 -0.3749 0.4546 4988TIP3 H271539 4.396 1.157 12.893 -1.1128 0.4816 2.9966 4989TIP3 OH271540 7.015 5.760 8.780 0.3535 -0.0200 0.0998 4989TIP3 H171541 7.043 5.837 8.829 -1.8741 0.4112 0.7723 4989TIP3 H271542 7.049 5.775 8.691 -0.8996 2.2906 -0.0627 4990TIP3 OH271543 7.762 6.820 9.611 -0.0724 -0.4445 -0.0205 4990TIP3 H171544 7.848 6.863 9.601 -0.1725 -0.5050 -1.3645 4990TIP3 H271545 7.761 6.753 9.542 -0.9974 -0.7921 0.3232 4991TIP3 OH271546 2.132 11.321 3.282 0.0728 0.2382 0.4672 4991TIP3 H171547 2.163 11.332 3.372 -1.1246 -0.7245 1.0223 4991TIP3 H271548 2.108 11.409 3.254 0.8550 0.6090 0.9367 4992TIP3 OH271549 7.191 10.622 2.735 0.3026 0.1562 -0.2020 4992TIP3 H171550 7.261 10.591 2.677 1.8989 -0.1660 1.7980 4992TIP3 H271551 7.130 10.548 2.741 -0.5242 0.5752 -2.2736 4993TIP3 OH271552 1.952 7.802 10.538 0.0739 0.0251 0.6445 4993TIP3 H171553 1.939 7.779 10.446 -1.9696 -0.5455 1.0418 4993TIP3 H271554 1.990 7.723 10.578 1.7284 0.5388 0.1792 4994TIP3 OH271555 2.440 8.308 3.311 -0.0475 -0.0555 -0.5016 4994TIP3 H171556 2.359 8.277 3.352 0.7618 0.0363 1.2629 4994TIP3 H271557 2.445 8.401 3.332 0.4239 -0.0188 -0.7469 4995TIP3 OH271558 11.225 4.273 13.251 0.2528 0.3764 0.4654 4995TIP3 H171559 11.263 4.356 13.277 0.0167 0.1185 1.7219 4995TIP3 H271560 11.294 4.209 13.266 -0.6377 -0.1397 3.0656 4996TIP3 OH271561 5.410 6.464 10.736 -0.0993 -0.0454 0.3049 4996TIP3 H171562 5.448 6.413 10.807 3.6749 0.8476 -0.8555 4996TIP3 H271563 5.429 6.555 10.759 -1.9100 0.5192 -0.2635 4997TIP3 OH271564 8.278 6.295 9.182 0.3627 -0.3640 0.0382 4997TIP3 H171565 8.334 6.252 9.247 -0.2273 -0.6025 0.3928 4997TIP3 H271566 8.262 6.228 9.116 -2.1047 -1.3554 1.5226 4998TIP3 OH271567 9.798 6.295 8.141 0.1880 -0.0651 0.3451 4998TIP3 H171568 9.842 6.237 8.078 -2.3787 -0.3035 -1.3661 4998TIP3 H271569 9.856 6.371 8.147 0.8406 -0.2846 -1.8850 4999TIP3 OH271570 9.018 0.381 9.924 0.9547 -0.6267 -0.5256 4999TIP3 H171571 9.028 0.375 10.019 -1.3480 -0.4939 -0.2251 4999TIP3 H271572 9.107 0.369 9.890 1.9478 -0.0173 1.6521 5000TIP3 OH271573 11.321 6.037 12.515 0.1263 0.3533 0.2922 5000TIP3 H171574 11.247 5.983 12.487 -0.0278 -0.2332 1.7273 5000TIP3 H271575 11.366 6.060 12.434 -0.9038 -0.3393 -0.5044 5001TIP3 OH271576 9.136 11.285 9.844 0.1160 -0.0444 0.1678 5001TIP3 H171577 9.139 11.340 9.765 0.6687 2.6879 1.9428 5001TIP3 H271578 9.228 11.267 9.864 0.2564 1.9591 1.7807 5002TIP3 OH271579 7.472 11.264 10.370 0.0343 -0.0642 0.0504 5002TIP3 H171580 7.460 11.298 10.281 0.9910 -1.1756 -0.5353 5002TIP3 H271581 7.563 11.235 10.372 1.2215 3.2314 2.5816 5003TIP3 OH271582 5.364 1.811 13.562 0.4894 -0.2137 -0.2661 5003TIP3 H171583 5.430 1.749 13.593 -1.3919 -1.6981 0.9934 5003TIP3 H271584 5.356 1.794 13.469 0.8850 -0.9875 -0.1646 5004TIP3 OH271585 11.455 5.503 8.868 0.4099 0.0855 -0.0000 5004TIP3 H171586 11.534 5.457 8.899 0.2287 -0.5149 -0.4009 5004TIP3 H271587 11.412 5.533 8.947 1.2904 0.8386 0.2062 5005TIP3 OH271588 7.552 6.606 10.338 0.1519 0.2527 0.0753 5005TIP3 H171589 7.639 6.620 10.299 1.3875 -0.8230 2.2668 5005TIP3 H271590 7.500 6.571 10.266 1.1586 1.9675 -1.6098 5006TIP3 OH271591 6.832 6.078 0.957 0.1135 -0.2577 -0.2903 5006TIP3 H171592 6.901 6.012 0.965 0.3806 -0.1906 -1.7623 5006TIP3 H271593 6.870 6.146 0.902 -1.2881 -0.4967 -1.6332 5007TIP3 OH271594 4.246 7.455 0.043 -0.0812 -0.9950 -0.5378 5007TIP3 H171595 4.156 7.425 0.058 -0.3350 0.4171 1.1103 5007TIP3 H271596 4.291 7.437 0.126 -0.0615 2.2858 0.3041 5008TIP3 OH271597 6.252 4.699 1.510 0.1013 -0.0738 0.3427 5008TIP3 H171598 6.316 4.770 1.511 1.2122 -1.0385 0.3034 5008TIP3 H271599 6.304 4.621 1.491 -0.6951 -1.2772 2.7426 5009TIP3 OH271600 2.469 3.578 10.214 0.1194 0.4508 -0.0854 5009TIP3 H171601 2.396 3.548 10.268 -0.2855 -0.6171 -1.1875 5009TIP3 H271602 2.427 3.631 10.146 0.6129 1.6920 0.5560 5010TIP3 OH271603 1.361 1.499 2.824 -0.3963 0.8092 -0.0382 5010TIP3 H171604 1.360 1.415 2.779 0.4141 0.3810 0.6995 5010TIP3 H271605 1.270 1.526 2.827 -0.8835 -0.8170 1.1025 5011TIP3 OH271606 5.724 4.565 10.902 -0.6240 0.6497 -0.0272 5011TIP3 H171607 5.706 4.628 10.833 -1.3567 0.5313 0.0492 5011TIP3 H271608 5.689 4.606 10.981 -0.3890 0.4928 0.1598 5012TIP3 OH271609 5.472 9.725 10.911 0.1588 -0.3160 -0.2536 5012TIP3 H171610 5.565 9.749 10.907 0.3508 -1.1614 -1.6403 5012TIP3 H271611 5.468 9.637 10.872 -1.4826 0.5460 -2.2397 5013TIP3 OH271612 4.271 8.151 9.107 -0.0765 -0.7404 -0.1865 5013TIP3 H171613 4.316 8.216 9.160 -1.1148 0.0319 -0.2012 5013TIP3 H271614 4.187 8.138 9.151 -0.4708 -0.9791 -0.9769 5014TIP3 OH271615 6.421 9.003 0.566 1.0148 0.5161 0.2103 5014TIP3 H171616 6.336 8.959 0.570 -0.0038 2.3345 -0.1429 5014TIP3 H271617 6.480 8.946 0.615 0.0145 -1.6645 -0.9846 5015TIP3 OH271618 8.204 6.979 9.044 -0.6951 -0.2938 -0.5613 5015TIP3 H171619 8.234 6.891 9.065 -0.8982 -0.0027 1.1267 5015TIP3 H271620 8.109 6.972 9.042 -0.7074 -0.1375 -0.5248 5016TIP3 OH271621 0.701 9.441 11.026 0.1906 -0.5849 0.0866 5016TIP3 H171622 0.779 9.495 11.040 0.5471 -1.0673 -0.0062 5016TIP3 H271623 0.691 9.437 10.931 -0.6555 0.4667 0.1213 5017TIP3 OH271624 7.140 2.787 9.897 -0.6190 0.2353 0.1861 5017TIP3 H171625 7.113 2.869 9.940 1.7541 -0.3052 3.0001 5017TIP3 H271626 7.231 2.802 9.873 0.2382 -1.8759 1.8216 5018TIP3 OH271627 3.718 3.485 13.301 0.3972 -0.0030 -0.3947 5018TIP3 H171628 3.773 3.424 13.350 -1.5630 -1.9392 -0.4557 5018TIP3 H271629 3.706 3.444 13.216 -0.6173 0.7034 -0.6108 5019TIP3 OH271630 10.586 7.890 11.323 -0.4435 0.1970 -0.0629 5019TIP3 H171631 10.511 7.865 11.376 0.0860 1.2512 1.2297 5019TIP3 H271632 10.588 7.985 11.327 0.8076 0.1987 -0.3032 5020TIP3 OH271633 6.447 4.835 11.026 -0.2204 0.2367 -0.3515 5020TIP3 H171634 6.389 4.904 11.058 0.3503 -0.3128 2.0280 5020TIP3 H271635 6.509 4.881 10.969 -1.7699 1.1220 -1.3968 5021TIP3 OH271636 6.321 0.878 0.981 0.1332 -1.3063 -0.3214 5021TIP3 H171637 6.400 0.901 0.932 -0.9320 1.2478 -1.0074 5021TIP3 H271638 6.280 0.808 0.929 0.0965 -0.0795 -2.0255 5022TIP3 OH271639 2.930 8.299 11.243 -0.4599 0.1515 0.3429 5022TIP3 H171640 3.003 8.351 11.207 1.0146 -1.2297 1.2201 5022TIP3 H271641 2.924 8.224 11.184 1.4019 -1.6854 2.3137 5023TIP3 OH271642 9.553 1.280 0.151 -0.5107 0.1248 -0.4846 5023TIP3 H171643 9.570 1.346 0.218 -2.0271 -0.1019 0.1788 5023TIP3 H271644 9.582 1.321 0.069 -1.7273 1.8073 -0.1494 5024TIP3 OH271645 8.547 1.658 12.394 0.3317 1.0721 -0.2623 5024TIP3 H171646 8.593 1.577 12.416 -0.1599 0.8528 -0.0145 5024TIP3 H271647 8.522 1.648 12.302 -1.5657 0.0040 0.3123 5025TIP3 OH271648 9.883 8.567 11.183 0.1519 0.2331 -0.7478 5025TIP3 H171649 9.871 8.506 11.255 0.1921 0.1328 -0.8249 5025TIP3 H271650 9.972 8.600 11.195 -0.4907 1.6822 0.3689 5026TIP3 OH271651 7.757 7.999 9.275 0.1181 -0.0373 -0.2897 5026TIP3 H171652 7.700 7.976 9.201 1.9429 -0.0049 -1.7660 5026TIP3 H271653 7.844 7.973 9.246 0.8095 -0.5805 2.1298 5027TIP3 OH271654 2.540 11.514 12.599 0.8540 0.6779 0.4727 5027TIP3 H171655 2.495 11.567 12.533 0.3490 0.5474 0.7078 5027TIP3 H271656 2.611 11.471 12.551 -0.3984 -0.5775 -0.3239 5028TIP3 OH271657 5.189 3.705 10.498 -0.5959 0.0699 -0.1292 5028TIP3 H171658 5.214 3.770 10.564 -1.3555 -0.1684 0.4166 5028TIP3 H271659 5.207 3.747 10.414 -0.3222 0.6742 0.2258 5029TIP3 OH271660 2.271 10.973 8.599 -0.6938 0.5340 0.2164 5029TIP3 H171661 2.197 11.033 8.607 -0.6999 0.5351 0.1515 5029TIP3 H271662 2.329 10.998 8.671 -1.3669 -0.3360 1.0795 5030TIP3 OH271663 4.860 3.255 9.894 0.1516 0.2576 0.0106 5030TIP3 H171664 4.901 3.339 9.917 0.5023 -0.2577 1.3683 5030TIP3 H271665 4.837 3.216 9.978 0.3356 -1.1835 -0.5808 5031TIP3 OH271666 5.780 1.169 2.078 -0.9550 0.1487 0.4737 5031TIP3 H171667 5.815 1.249 2.039 -1.5168 0.7901 1.2514 5031TIP3 H271668 5.790 1.182 2.172 -3.2942 0.4141 0.7511 5032TIP3 OH271669 8.543 6.558 10.548 0.4944 0.0895 0.2827 5032TIP3 H171670 8.612 6.494 10.566 0.3634 -0.7966 -1.9944 5032TIP3 H271671 8.561 6.630 10.608 2.6177 -0.6766 0.6626 5033TIP3 OH271672 8.175 2.768 9.322 0.0204 0.2199 0.5311 5033TIP3 H171673 8.206 2.778 9.232 0.6990 -0.7995 0.6272 5033TIP3 H271674 8.232 2.824 9.374 0.8725 -0.6331 0.5432 5034TIP3 OH271675 3.338 7.877 12.229 -0.1327 -0.2221 -0.0304 5034TIP3 H171676 3.345 7.940 12.301 -0.8676 0.1034 -0.2264 5034TIP3 H271677 3.246 7.852 12.229 0.5005 -2.8011 1.2680 5035TIP3 OH271678 5.795 4.288 11.082 0.3166 -0.5088 -0.3159 5035TIP3 H171679 5.841 4.330 11.155 0.1934 -1.0200 0.0675 5035TIP3 H271680 5.828 4.332 11.004 -0.3246 0.7777 0.1091 5036TIP3 OH271681 4.378 0.992 11.240 0.2664 -0.4250 -0.0710 5036TIP3 H171682 4.365 1.069 11.185 0.2742 0.8671 1.6386 5036TIP3 H271683 4.315 0.928 11.208 0.5408 0.1215 -1.7923 5037TIP3 OH271684 7.295 7.378 8.407 -0.3505 0.4170 -0.0179 5037TIP3 H171685 7.355 7.363 8.334 0.7841 1.1041 0.7579 5037TIP3 H271686 7.280 7.472 8.407 0.4874 0.5640 1.2702 5038TIP3 OH271687 4.308 1.112 11.605 0.1320 0.0039 -0.3014 5038TIP3 H171688 4.233 1.147 11.653 -0.0032 -0.1554 -0.3951 5038TIP3 H271689 4.276 1.031 11.566 0.3177 -0.0015 -0.4445 5039TIP3 OH271690 1.826 2.275 9.878 0.4252 -0.5887 -0.2721 5039TIP3 H171691 1.912 2.311 9.900 0.0289 0.1091 0.1802 5039TIP3 H271692 1.767 2.351 9.879 -0.3653 -1.1967 0.3172 5040TIP3 OH271693 5.574 7.326 8.420 -0.0115 0.7480 -0.4762 5040TIP3 H171694 5.648 7.358 8.368 -0.1418 0.8501 -0.5999 5040TIP3 H271695 5.576 7.231 8.409 -0.3878 0.8063 -1.1531 5041TIP3 OH271696 1.202 9.050 10.928 0.0868 0.0884 -0.2724 5041TIP3 H171697 1.239 8.973 10.885 -2.5233 -1.4450 -0.0024 5041TIP3 H271698 1.277 9.103 10.952 1.9084 -1.6231 -1.8597 5042TIP3 OH271699 6.303 4.851 8.892 -0.0873 -0.1765 0.1310 5042TIP3 H171700 6.300 4.868 8.798 0.2299 -0.3620 0.0867 5042TIP3 H271701 6.224 4.892 8.926 -0.8653 -1.1992 -0.3935 5043TIP3 OH271702 11.142 6.241 11.772 -0.4537 0.3859 0.0773 5043TIP3 H171703 11.194 6.174 11.816 1.6281 1.3112 -0.8601 5043TIP3 H271704 11.134 6.209 11.682 -0.3041 0.9089 -0.1254 5044TIP3 OH271705 8.371 7.317 12.175 0.1815 -0.0696 0.1767 5044TIP3 H171706 8.432 7.247 12.153 -0.2172 -1.0399 1.9577 5044TIP3 H271707 8.316 7.280 12.245 -0.7244 1.6612 0.4368 5045TIP3 OH271708 7.784 3.125 10.943 0.0017 0.2742 0.5704 5045TIP3 H171709 7.833 3.062 10.890 0.0397 -0.8469 1.8826 5045TIP3 H271710 7.761 3.195 10.882 1.1668 -0.3323 -0.6155 5046TIP3 OH271711 6.627 6.660 8.900 -0.1648 0.1465 0.1659 5046TIP3 H171712 6.557 6.725 8.903 -0.2089 0.1489 -0.7342 5046TIP3 H271713 6.646 6.648 8.807 2.9523 2.1714 0.3913 5047TIP3 OH271714 7.743 1.801 10.569 0.6630 0.0513 -0.0648 5047TIP3 H171715 7.685 1.867 10.608 -0.6758 -0.1476 -1.5865 5047TIP3 H271716 7.705 1.717 10.596 2.7173 -0.2021 2.3836 5048TIP3 OH271717 8.778 2.470 10.160 -0.3151 -0.3648 -0.4870 5048TIP3 H171718 8.831 2.391 10.168 0.3157 0.0441 -0.5416 5048TIP3 H271719 8.756 2.476 10.067 0.8781 0.2990 -0.7497 5049TIP3 OH271720 7.208 4.974 9.789 -0.1706 -0.0925 0.7773 5049TIP3 H171721 7.242 5.046 9.842 0.9042 -0.1529 0.2011 5049TIP3 H271722 7.149 5.016 9.726 3.0667 0.9108 -1.9082 5050TIP3 OH271723 10.635 2.530 4.292 0.6067 0.2758 -0.5993 5050TIP3 H171724 10.645 2.561 4.383 1.0207 0.7965 -0.8141 5050TIP3 H271725 10.725 2.531 4.258 0.4260 0.2513 -1.0700 5051TIP3 OH271726 10.517 1.385 1.707 0.1587 -0.2062 -0.4735 5051TIP3 H171727 10.564 1.307 1.679 0.5172 -0.2849 0.3313 5051TIP3 H271728 10.435 1.352 1.743 0.4927 -0.2626 0.2645 5052TIP3 OH271729 11.311 8.723 0.691 0.0693 0.4500 0.2836 5052TIP3 H171730 11.401 8.729 0.660 -0.6494 -1.6395 -2.6286 5052TIP3 H271731 11.309 8.644 0.745 0.0318 0.7573 0.7463 5053TIP3 OH271732 9.411 3.844 9.074 0.0379 -0.0399 -0.6716 5053TIP3 H171733 9.342 3.846 9.009 -1.6039 4.7081 0.8483 5053TIP3 H271734 9.366 3.833 9.158 1.5813 -0.9047 0.1055 5054TIP3 OH271735 11.315 7.280 1.679 0.1027 0.4211 0.2402 5054TIP3 H171736 11.237 7.236 1.647 0.4475 -0.7324 0.9335 5054TIP3 H271737 11.294 7.373 1.671 -1.1915 0.1419 0.0697 5055TIP3 OH271738 11.100 4.188 9.422 0.0842 0.4469 0.1970 5055TIP3 H171739 11.030 4.133 9.457 0.1260 1.0921 1.3556 5055TIP3 H271740 11.171 4.179 9.485 0.6533 0.6306 -0.4083 5056TIP3 OH271741 3.496 3.432 10.170 -0.1023 -0.3375 -0.0703 5056TIP3 H171742 3.455 3.470 10.093 0.6232 -3.2412 -2.0794 5056TIP3 H271743 3.423 3.397 10.221 -0.4650 -1.7896 -1.4934 5057TIP3 OH271744 1.053 4.485 12.814 -0.3261 -0.3066 0.1894 5057TIP3 H171745 0.982 4.422 12.802 -0.8378 -0.1998 2.3056 5057TIP3 H271746 1.125 4.433 12.849 -0.3257 0.0577 0.7386 5058TIP3 OH271747 6.572 9.919 9.433 -0.2012 -0.3751 -0.1432 5058TIP3 H171748 6.594 9.991 9.491 0.5388 -0.8471 0.1879 5058TIP3 H271749 6.623 9.845 9.466 1.5418 -0.2730 -2.3169 5059TIP3 OH271750 4.780 8.367 13.383 0.1194 -0.2223 0.5218 5059TIP3 H171751 4.722 8.320 13.323 1.5851 -1.2941 -0.1007 5059TIP3 H271752 4.867 8.354 13.347 0.6867 2.1562 0.9126 5060TIP3 OH271753 2.882 8.496 11.692 0.3482 0.6916 -0.1707 5060TIP3 H171754 2.936 8.453 11.626 -2.5891 -1.3516 -1.4945 5060TIP3 H271755 2.827 8.556 11.642 -0.8693 0.2593 0.6020 5061TIP3 OH271756 7.138 3.747 9.601 0.3403 0.4517 -0.1906 5061TIP3 H171757 7.140 3.684 9.529 0.6014 -0.9330 0.9663 5061TIP3 H271758 7.069 3.808 9.578 0.7985 0.3872 -1.8760 5062TIP3 OH271759 7.390 7.053 10.677 0.1944 -0.0021 -0.3850 5062TIP3 H171760 7.311 7.101 10.653 1.8524 2.8561 -0.5859 5062TIP3 H271761 7.401 7.070 10.770 -0.4057 -2.0106 0.0938 5063TIP3 OH271762 1.774 1.451 11.249 -0.5823 0.7697 -0.2002 5063TIP3 H171763 1.777 1.462 11.344 2.1138 1.3067 -0.2671 5063TIP3 H271764 1.758 1.358 11.237 -1.3296 0.7539 0.7692 5064TIP3 OH271765 11.173 10.278 8.289 -0.2227 -0.2574 -0.3571 5064TIP3 H171766 11.147 10.369 8.299 -0.4047 -0.2540 -0.8449 5064TIP3 H271767 11.133 10.251 8.206 0.3406 -0.6015 -0.5149 5065TIP3 OH271768 6.566 8.241 9.862 -0.1486 -0.4766 0.6466 5065TIP3 H171769 6.497 8.298 9.897 -0.5427 -1.1021 0.9007 5065TIP3 H271770 6.648 8.284 9.888 -0.4347 0.3324 0.2419 5066TIP3 OH271771 6.466 3.779 1.996 -0.2869 -0.0889 0.1164 5066TIP3 H171772 6.407 3.820 1.933 0.6592 0.2989 -0.5432 5066TIP3 H271773 6.499 3.701 1.951 0.8022 0.4749 -0.0988 5067TIP3 OH271774 2.908 10.758 12.061 -0.4749 0.1859 0.3512 5067TIP3 H171775 2.944 10.685 12.011 -0.8251 1.0930 -1.3085 5067TIP3 H271776 2.972 10.775 12.130 -0.8563 -2.2831 1.4081 5068TIP3 OH271777 3.092 5.551 12.196 -0.7701 0.9229 0.3223 5068TIP3 H171778 2.998 5.536 12.189 -0.4897 -0.3244 -1.4587 5068TIP3 H271779 3.103 5.645 12.180 -1.5944 0.7762 -1.3194 5069TIP3 OH271780 7.460 7.580 8.325 0.0741 0.2313 0.5033 5069TIP3 H171781 7.505 7.603 8.406 1.6119 -0.5286 -0.0898 5069TIP3 H271782 7.503 7.499 8.296 -0.0355 0.7801 -1.3462 5070TIP3 OH271783 10.339 8.778 1.153 -0.4726 0.6268 -0.2662 5070TIP3 H171784 10.269 8.730 1.196 0.8110 0.8299 2.2093 5070TIP3 H271785 10.304 8.800 1.067 -1.8270 -2.9875 -0.7998 5071TIP3 OH271786 7.485 1.918 11.205 -0.7876 0.0290 0.0108 5071TIP3 H171787 7.466 1.866 11.126 4.4522 -1.5900 -0.5420 5071TIP3 H271788 7.487 1.853 11.276 -0.5026 0.5972 0.5298 5072TIP3 OH271789 3.106 4.288 13.045 0.6141 0.5541 -0.4740 5072TIP3 H171790 3.196 4.253 13.047 0.7246 0.7830 -1.0978 5072TIP3 H271791 3.050 4.211 13.058 0.8610 0.1521 -1.6189 5073TIP3 OH271792 3.005 4.289 11.376 0.3727 -0.2426 -0.4888 5073TIP3 H171793 3.097 4.312 11.388 0.8860 -1.7561 -1.2427 5073TIP3 H271794 3.006 4.195 11.358 -1.2010 -0.0430 -1.8187 5074TIP3 OH271795 5.102 6.572 0.613 0.0152 -0.7142 0.0016 5074TIP3 H171796 5.182 6.541 0.572 0.8242 0.7603 0.3777 5074TIP3 H271797 5.123 6.661 0.642 -2.3241 0.4217 -1.5238 5075TIP3 OH271798 8.453 9.077 9.055 0.1127 -0.6513 0.6977 5075TIP3 H171799 8.505 9.157 9.060 -0.8629 0.0600 -0.0731 5075TIP3 H271800 8.503 9.019 8.997 -0.1838 0.2402 -0.5000 5076TIP3 OH271801 5.427 0.544 8.468 0.5036 0.3121 0.0847 5076TIP3 H171802 5.515 0.563 8.499 0.1022 0.9940 0.8567 5076TIP3 H271803 5.415 0.450 8.483 1.2338 0.1371 -0.3996 5077TIP3 OH271804 4.856 9.096 10.921 0.2763 0.4278 0.0791 5077TIP3 H171805 4.833 9.003 10.923 2.8800 -0.3272 2.3252 5077TIP3 H271806 4.865 9.117 10.828 -1.9213 -1.0891 -0.5484 5078TIP3 OH271807 9.871 7.563 13.081 -0.3936 -0.0542 -0.6340 5078TIP3 H171808 9.846 7.639 13.029 -1.2349 0.2554 0.1889 5078TIP3 H271809 9.806 7.497 13.061 -0.2020 -0.2389 -0.6507 5079TIP3 OH271810 2.130 1.269 12.741 -0.3082 -0.5889 0.1843 5079TIP3 H171811 2.179 1.246 12.819 -0.2169 -0.5188 0.1481 5079TIP3 H271812 2.133 1.191 12.686 -0.8035 -0.8102 0.4698 5080TIP3 OH271813 5.181 1.686 9.463 0.4720 0.1181 -0.0256 5080TIP3 H171814 5.233 1.612 9.432 1.2222 0.3337 0.7015 5080TIP3 H271815 5.092 1.651 9.472 0.2737 -0.0353 -2.0992 5081TIP3 OH271816 5.713 1.788 0.882 0.2223 -0.0254 -0.1855 5081TIP3 H171817 5.642 1.799 0.945 0.3243 -0.1850 -0.0421 5081TIP3 H271818 5.685 1.838 0.805 -0.3983 -0.7099 -0.4156 5082TIP3 OH271819 6.010 8.676 12.646 -0.0204 0.2364 -0.2614 5082TIP3 H171820 5.929 8.656 12.598 -0.1568 0.4058 -0.1028 5082TIP3 H271821 5.982 8.735 12.716 0.3599 0.9313 -0.6845 5083TIP3 OH271822 10.212 7.392 9.140 0.1040 -0.3138 0.0270 5083TIP3 H171823 10.119 7.379 9.122 0.5429 -1.6396 -1.5217 5083TIP3 H271824 10.254 7.311 9.110 1.6715 -0.1301 1.5311 5084TIP3 OH271825 6.243 9.606 13.450 -0.5400 -0.4486 -0.3744 5084TIP3 H171826 6.299 9.536 13.485 -1.4118 -0.9863 -0.0414 5084TIP3 H271827 6.156 9.588 13.485 -0.6867 1.1039 0.1433 5085TIP3 OH271828 10.146 0.978 0.636 -0.1307 -0.6986 0.8841 5085TIP3 H171829 10.082 0.907 0.635 -0.4301 -0.4270 0.8266 5085TIP3 H271830 10.096 1.055 0.662 0.1991 -0.5131 0.9677 5086TIP3 OH271831 10.523 2.636 10.231 0.1765 -0.5226 0.2175 5086TIP3 H171832 10.446 2.625 10.175 -0.6292 0.9679 0.9707 5086TIP3 H271833 10.583 2.567 10.203 -1.4668 -1.8180 -0.3117 5087TIP3 OH271834 0.495 6.841 0.632 -0.3046 -0.0038 -0.3068 5087TIP3 H171835 0.402 6.818 0.638 -0.2773 -0.1039 -0.2592 5087TIP3 H271836 0.529 6.784 0.563 -0.1964 -0.2420 -0.0611 5088TIP3 OH271837 7.802 9.545 8.509 -0.9934 0.3968 -0.4690 5088TIP3 H171838 7.734 9.495 8.556 1.1646 0.7729 3.5438 5088TIP3 H271839 7.881 9.493 8.519 0.4623 2.5806 0.1291 5089TIP3 OH271840 3.837 2.718 12.873 0.0422 0.1110 0.3002 5089TIP3 H171841 3.772 2.785 12.851 -1.0672 -0.9086 0.3686 5089TIP3 H271842 3.921 2.763 12.866 -0.7437 2.0979 2.4501 5090TIP3 OH271843 6.888 5.789 10.321 -0.6017 0.2092 -0.4883 5090TIP3 H171844 6.979 5.768 10.299 -1.0174 -1.7760 -0.5573 5090TIP3 H271845 6.862 5.854 10.256 1.2887 2.2743 0.6787 5091TIP3 OH271846 10.467 0.529 11.151 -0.1386 0.8146 -0.0531 5091TIP3 H171847 10.494 0.438 11.160 0.5865 1.1033 0.8405 5091TIP3 H271848 10.382 0.525 11.106 -0.8475 -0.3969 1.3013 5092TIP3 OH271849 4.929 7.981 12.891 -0.0790 -0.2939 0.0241 5092TIP3 H171850 4.868 7.990 12.964 -0.2161 -1.7921 0.1223 5092TIP3 H271851 4.909 8.054 12.834 2.5342 3.2884 3.1707 5093TIP3 OH271852 2.545 0.863 12.426 0.1159 0.5034 0.0964 5093TIP3 H171853 2.483 0.919 12.380 -1.4119 -1.0799 0.0936 5093TIP3 H271854 2.497 0.781 12.440 2.8611 -1.6346 -1.7867 5094TIP3 OH271855 5.827 9.104 9.670 0.2338 -0.1944 0.1124 5094TIP3 H171856 5.792 9.021 9.703 -1.2189 1.4233 3.0391 5094TIP3 H271857 5.754 9.145 9.624 0.4087 0.2066 0.1839 5095TIP3 OH271858 7.833 7.800 9.755 -0.2664 -0.2229 0.4800 5095TIP3 H171859 7.808 7.873 9.698 0.5814 1.7858 2.5617 5095TIP3 H271860 7.881 7.741 9.697 -0.9391 0.8506 -1.2678 5096TIP3 OH271861 3.978 1.127 1.678 -0.2164 -0.0110 -0.9163 5096TIP3 H171862 4.032 1.052 1.705 0.2544 0.8779 0.7249 5096TIP3 H271863 3.917 1.141 1.750 -0.6592 0.8623 -1.4394 5097TIP3 OH271864 0.834 8.408 1.157 0.1999 -0.3348 0.7099 5097TIP3 H171865 0.876 8.492 1.135 1.6792 -1.0913 0.5229 5097TIP3 H271866 0.765 8.399 1.092 -0.2747 0.9336 0.9984 5098TIP3 OH271867 0.377 2.238 1.459 -0.5029 0.7937 -0.7260 5098TIP3 H171868 0.447 2.190 1.416 -0.5284 1.5032 -1.5841 5098TIP3 H271869 0.354 2.309 1.398 -1.3484 1.1148 -0.0705 5099TIP3 OH271870 5.130 6.448 9.602 -0.0573 -0.0517 -0.7205 5099TIP3 H171871 5.094 6.428 9.689 1.5143 -0.9560 -0.2336 5099TIP3 H271872 5.185 6.525 9.617 1.4351 -1.1176 -0.5562 5100TIP3 OH271873 6.207 1.840 10.810 -0.0835 1.1289 0.0511 5100TIP3 H171874 6.289 1.791 10.807 -1.3194 -1.0841 -2.0449 5100TIP3 H271875 6.227 1.918 10.861 2.8023 -0.1968 1.2077 5101TIP3 OH271876 6.742 6.938 9.615 0.2213 0.5717 -0.2119 5101TIP3 H171877 6.790 6.940 9.532 0.3550 -1.2940 -0.2209 5101TIP3 H271878 6.810 6.928 9.682 0.0344 0.8509 0.0207 5102TIP3 OH271879 1.865 8.739 12.205 0.3997 0.2041 -0.3455 5102TIP3 H171880 1.893 8.823 12.243 -0.3549 0.5514 -0.5392 5102TIP3 H271881 1.938 8.713 12.149 0.5190 0.8822 -0.5169 5103TIP3 OH271882 3.639 6.275 12.627 -0.0339 -0.8754 0.1921 5103TIP3 H171883 3.546 6.267 12.646 -0.3759 -2.0172 -1.6787 5103TIP3 H271884 3.645 6.347 12.564 0.3325 -0.8528 0.2500 5104TIP3 OH271885 6.194 3.902 11.040 0.0790 -0.5551 0.2154 5104TIP3 H171886 6.262 3.969 11.036 -1.2281 0.8026 -0.1574 5104TIP3 H271887 6.167 3.890 10.949 -0.8186 -0.3892 0.4525 5105TIP3 OH271888 1.055 3.519 5.178 -0.0956 -0.3607 0.3578 5105TIP3 H171889 0.975 3.572 5.169 -1.9230 -3.1830 -1.7775 5105TIP3 H271890 1.122 3.569 5.132 -1.3179 0.8521 -0.1870 5106TIP3 OH271891 10.910 1.597 2.458 0.1082 -0.2229 0.2644 5106TIP3 H171892 10.983 1.659 2.464 -0.4515 0.3667 1.3541 5106TIP3 H271893 10.880 1.586 2.549 0.7266 -2.7814 0.2398 5107TIP3 OH271894 2.278 4.571 11.557 0.4270 0.3405 -0.0633 5107TIP3 H171895 2.353 4.514 11.575 1.1466 0.7207 -1.6603 5107TIP3 H271896 2.304 4.620 11.480 -0.4375 2.3743 0.8674 5108TIP3 OH271897 6.332 0.474 11.705 -0.1587 0.8231 -0.0023 5108TIP3 H171898 6.349 0.457 11.798 2.1688 0.0036 -0.5115 5108TIP3 H271899 6.239 0.499 11.702 0.5834 5.1637 3.0796 5109TIP3 OH271900 2.979 7.292 2.457 0.2251 -0.5962 -0.3111 5109TIP3 H171901 2.977 7.388 2.463 0.0999 -0.6664 1.2746 5109TIP3 H271902 2.887 7.266 2.455 0.2456 -0.6939 -0.1079 5110TIP3 OH271903 5.867 4.077 2.552 -0.3696 0.1859 0.3251 5110TIP3 H171904 5.849 4.088 2.645 -0.6498 3.7639 -0.0132 5110TIP3 H271905 5.789 4.110 2.508 0.3843 0.0732 -1.1893 5111TIP3 OH271906 1.678 7.483 11.389 0.0212 -0.1387 -0.5340 5111TIP3 H171907 1.596 7.533 11.388 0.6122 0.9093 -2.7037 5111TIP3 H271908 1.747 7.549 11.386 0.9243 -1.0262 0.0312 5112TIP3 OH271909 9.275 3.628 11.973 -0.1185 0.1244 -0.6420 5112TIP3 H171910 9.220 3.706 11.962 1.6900 1.4576 -0.8820 5112TIP3 H271911 9.353 3.661 12.019 -0.9789 -2.3577 3.0137 5113TIP3 OH271912 4.187 4.865 2.612 0.3234 -0.1406 -0.2771 5113TIP3 H171913 4.273 4.831 2.587 0.6247 0.9692 -0.8040 5113TIP3 H271914 4.136 4.787 2.636 0.3258 -1.1956 -3.3222 5114TIP3 OH271915 6.598 6.514 11.235 -0.2026 0.5312 0.2227 5114TIP3 H171916 6.680 6.525 11.283 -0.3678 2.6798 0.1186 5114TIP3 H271917 6.579 6.420 11.241 2.7867 -0.2291 -0.6782 5115TIP3 OH271918 8.559 4.592 11.403 0.3620 -0.0764 -0.3472 5115TIP3 H171919 8.476 4.544 11.408 0.0468 0.4171 -0.6882 5115TIP3 H271920 8.620 4.529 11.364 -0.0715 -0.1728 -0.8862 5116TIP3 OH271921 10.056 1.807 12.287 -0.0002 0.3540 -0.2874 5116TIP3 H171922 10.072 1.809 12.382 0.0484 -0.9908 -0.2514 5116TIP3 H271923 10.085 1.893 12.256 2.8180 -0.2294 0.4772 5117TIP3 OH271924 5.597 8.703 10.833 -0.0049 -0.1693 0.2487 5117TIP3 H171925 5.660 8.644 10.792 1.6418 0.8265 1.2304 5117TIP3 H271926 5.650 8.758 10.890 -1.6618 1.3586 0.3906 5118TIP3 OH271927 2.595 2.261 2.134 -0.2227 0.0282 -0.4362 5118TIP3 H171928 2.634 2.252 2.047 -0.1098 -1.1965 -0.2744 5118TIP3 H271929 2.618 2.350 2.162 1.0386 -0.0919 -1.0290 5119TIP3 OH271930 11.161 9.119 2.090 -0.4905 0.8019 -0.0250 5119TIP3 H171931 11.071 9.116 2.123 -1.7605 1.0190 -3.1129 5119TIP3 H271932 11.165 9.048 2.026 2.2392 -0.5185 1.4842 5120TIP3 OH271933 7.868 3.560 3.467 0.6374 -0.0874 0.7522 5120TIP3 H171934 7.790 3.509 3.490 0.8203 -0.8870 -0.3213 5120TIP3 H271935 7.836 3.650 3.459 0.0741 -0.2079 1.5219 5121TIP3 OH271936 2.333 6.735 9.330 0.2836 -0.7516 0.1575 5121TIP3 H171937 2.319 6.645 9.360 -0.3305 -1.2951 -1.6232 5121TIP3 H271938 2.270 6.747 9.259 -1.2205 1.8718 1.7635 5122TIP3 OH271939 2.607 5.961 12.440 -0.0654 0.3833 -0.0454 5122TIP3 H171940 2.562 6.011 12.372 -1.3009 1.1630 1.2744 5122TIP3 H271941 2.690 6.007 12.453 0.8286 -0.6043 -1.9553 5123TIP3 OH271942 6.903 1.064 1.674 0.2993 -0.3985 0.2843 5123TIP3 H171943 6.857 1.114 1.606 -0.8898 -1.9006 -0.0903 5123TIP3 H271944 6.951 1.129 1.724 -0.9850 1.0758 -0.3173 5124TIP3 OH271945 3.572 5.895 0.430 0.4873 -0.5315 0.6056 5124TIP3 H171946 3.534 5.809 0.410 1.1534 -0.8068 0.5008 5124TIP3 H271947 3.661 5.890 0.396 -0.0360 0.8692 -1.1009 5125TIP3 OH271948 2.245 6.157 12.539 -0.4189 0.3869 -0.3767 5125TIP3 H171949 2.185 6.106 12.485 -0.0616 -1.3616 0.8040 5125TIP3 H271950 2.295 6.092 12.588 -1.2900 1.8521 2.7222 5126TIP3 OH271951 5.486 7.654 13.005 -0.5355 0.6267 0.1730 5126TIP3 H171952 5.552 7.716 12.974 -0.0013 -0.3576 -0.7176 5126TIP3 H271953 5.514 7.570 12.969 -1.8271 0.0507 0.4786 5127TIP3 OH271954 4.099 5.636 0.476 -0.1407 -0.2080 -0.4920 5127TIP3 H171955 4.081 5.574 0.547 3.3866 -1.5979 -0.5916 5127TIP3 H271956 4.068 5.720 0.509 -0.0100 -1.0723 2.0593 5128TIP3 OH271957 4.341 2.474 13.438 -0.1084 -0.4543 -0.1249 5128TIP3 H171958 4.334 2.379 13.427 0.1661 -0.5130 0.1808 5128TIP3 H271959 4.427 2.496 13.402 0.3917 -0.5148 0.9884 5129TIP3 OH271960 1.091 7.319 10.832 -0.1288 0.3545 0.0509 5129TIP3 H171961 1.185 7.314 10.815 -0.3901 0.3712 -1.5242 5129TIP3 H271962 1.065 7.404 10.796 -1.0876 -0.5277 -1.4368 5130TIP3 OH271963 1.520 7.156 4.231 -0.0727 0.4451 -0.6248 5130TIP3 H171964 1.492 7.198 4.150 0.4843 0.4276 -0.8367 5130TIP3 H271965 1.603 7.199 4.252 1.2931 -1.5094 -1.6542 5131TIP3 OH271966 6.494 1.180 9.475 0.1055 -0.3643 -0.1635 5131TIP3 H171967 6.450 1.260 9.446 1.0143 0.4140 0.4938 5131TIP3 H271968 6.438 1.145 9.545 -0.1380 -0.1154 -0.2337 5132TIP3 OH271969 5.850 3.647 9.854 -0.4910 -0.4725 0.0399 5132TIP3 H171970 5.896 3.697 9.787 -2.4533 1.2639 -0.1140 5132TIP3 H271971 5.764 3.629 9.817 -1.4990 0.2013 1.8946 5133TIP3 OH271972 7.049 2.589 9.128 0.1571 -0.2404 -0.2470 5133TIP3 H171973 6.975 2.597 9.189 -1.5294 1.2637 -2.3172 5133TIP3 H271974 7.039 2.501 9.090 -0.8715 0.1115 -0.8291 5134TIP3 OH271975 4.034 10.983 11.377 -0.7981 -0.0189 0.3987 5134TIP3 H171976 4.080 11.057 11.336 0.5166 -1.0379 -0.0286 5134TIP3 H271977 4.060 10.987 11.469 -0.6560 0.0079 0.3584 5135TIP3 OH271978 5.526 11.097 9.152 -0.6492 -0.3454 -0.4050 5135TIP3 H171979 5.454 11.038 9.177 0.5878 -1.0038 1.8762 5135TIP3 H271980 5.602 11.062 9.197 0.6647 1.5942 -1.0075 5136TIP3 OH271981 6.688 9.947 10.216 0.4372 0.2438 0.5660 5136TIP3 H171982 6.671 9.907 10.130 0.6934 1.2631 0.0276 5136TIP3 H271983 6.621 10.014 10.225 -0.5954 -0.9003 1.8970 5137TIP3 OH271984 6.458 5.141 9.538 -0.3961 0.2804 -0.0919 5137TIP3 H171985 6.439 5.050 9.517 1.0255 -0.5567 2.0246 5137TIP3 H271986 6.372 5.179 9.557 -0.8939 -0.9167 0.1329 5138TIP3 OH271987 5.223 0.146 11.538 -0.5591 0.2732 -0.8433 5138TIP3 H171988 5.312 0.112 11.528 0.1047 1.5504 0.3918 5138TIP3 H271989 5.208 0.147 11.632 -1.4413 1.1496 -0.9776 5139TIP3 OH271990 6.805 4.003 11.670 -0.3056 -0.1754 0.0432 5139TIP3 H171991 6.736 4.001 11.605 0.1339 0.6623 -0.4712 5139TIP3 H271992 6.875 4.055 11.629 -0.2008 0.7475 1.3474 5140TIP3 OH271993 8.004 7.294 8.365 -0.1771 -0.2213 -0.0083 5140TIP3 H171994 7.999 7.390 8.367 0.5599 -0.0864 -2.0075 5140TIP3 H271995 8.096 7.275 8.343 -0.5215 -1.3373 -0.5890 5141TIP3 OH271996 1.695 10.921 12.381 -0.1083 -0.3895 -0.0726 5141TIP3 H171997 1.636 10.847 12.395 -0.5422 0.0381 0.4062 5141TIP3 H271998 1.707 10.925 12.286 1.3866 -2.2022 -0.0105 5142TIP3 OH271999 5.758 10.963 13.203 0.4771 0.7830 -0.0112 5142TIP3 H172000 5.730 10.975 13.294 1.5023 0.9817 0.2942 5142TIP3 H272001 5.849 10.991 13.203 1.3500 -1.8552 -0.4707 5143TIP3 OH272002 10.293 1.968 10.755 -0.3672 -0.1093 -0.5064 5143TIP3 H172003 10.227 1.970 10.825 -0.3502 -0.0466 -0.4915 5143TIP3 H272004 10.370 2.012 10.793 -0.0799 -0.7977 -0.2818 5144TIP3 OH272005 7.106 4.586 10.354 0.4356 0.4965 0.5254 5144TIP3 H172006 7.119 4.670 10.398 0.9786 1.1911 -0.9109 5144TIP3 H272007 7.193 4.558 10.328 0.0648 0.4751 -0.7608 5145TIP3 OH272008 6.594 6.478 9.835 -0.6853 0.0744 -0.0276 5145TIP3 H172009 6.636 6.563 9.830 0.3819 -0.5011 -3.8968 5145TIP3 H272010 6.667 6.415 9.831 -1.5950 -0.9462 -1.8461 5146TIP3 OH272011 10.401 5.997 10.013 -0.5991 0.8681 -0.2914 5146TIP3 H172012 10.341 6.046 9.957 -3.2153 0.1747 1.6525 5146TIP3 H272013 10.426 6.060 10.081 0.2464 0.9172 -0.6417 5147TIP3 OH272014 1.598 7.819 10.459 -0.6576 0.0683 -0.4517 5147TIP3 H172015 1.508 7.841 10.482 0.0522 0.8707 1.7690 5147TIP3 H272016 1.621 7.745 10.515 -0.3369 -1.0712 -1.9982 5148TIP3 OH272017 4.909 10.354 10.759 0.3405 -0.1589 0.3844 5148TIP3 H172018 4.872 10.270 10.787 -0.7142 0.0337 -0.3705 5148TIP3 H272019 4.858 10.377 10.681 1.6628 0.4233 -0.3332 5149TIP3 OH272020 8.789 1.217 0.599 -0.2445 0.4302 0.7274 5149TIP3 H172021 8.847 1.289 0.574 0.9869 -0.8795 -0.4030 5149TIP3 H272022 8.707 1.259 0.623 0.2682 2.1700 -0.4066 5150TIP3 OH272023 8.346 4.835 10.862 0.0739 0.3482 0.1857 5150TIP3 H172024 8.322 4.900 10.928 0.0863 -0.9863 1.5740 5150TIP3 H272025 8.373 4.886 10.786 1.3243 1.9879 1.6548 5151TIP3 OH272026 3.588 4.295 10.330 -0.3147 1.0484 0.2894 5151TIP3 H172027 3.546 4.214 10.358 1.6348 -0.1429 -0.1109 5151TIP3 H272028 3.515 4.357 10.321 -1.8570 -0.6372 0.5824 5152TIP3 OH272029 4.796 8.160 11.857 0.3593 -0.1014 0.1757 5152TIP3 H172030 4.721 8.141 11.914 0.8016 -0.5637 0.6106 5152TIP3 H272031 4.832 8.075 11.834 0.4475 0.1006 -0.4498 5153TIP3 OH272032 10.745 4.983 8.887 -0.0933 -0.0923 0.8877 5153TIP3 H172033 10.690 5.061 8.890 -2.1797 -1.4614 0.7870 5153TIP3 H272034 10.745 4.957 8.795 2.1977 0.7926 0.5726 5154TIP3 OH272035 9.390 10.705 11.164 0.1675 0.5189 -0.5525 5154TIP3 H172036 9.322 10.686 11.100 0.3727 -0.4385 -0.5046 5154TIP3 H272037 9.354 10.775 11.218 -0.4769 0.5181 -0.9756 5155TIP3 OH272038 10.371 9.837 10.662 -0.2147 -0.5435 0.1692 5155TIP3 H172039 10.371 9.883 10.579 0.3185 2.2684 1.5903 5155TIP3 H272040 10.451 9.785 10.660 -0.5067 -0.9633 -1.2789 5156TIP3 OH272041 10.692 0.543 12.184 0.1846 0.1478 0.4728 5156TIP3 H172042 10.630 0.470 12.177 1.1294 -0.6849 0.5579 5156TIP3 H272043 10.687 0.586 12.099 0.8652 -1.0684 -0.2157 5157TIP3 OH272044 9.286 3.713 3.865 0.2693 -0.4449 0.8809 5157TIP3 H172045 9.195 3.740 3.858 0.6661 0.9651 0.9197 5157TIP3 H272046 9.297 3.647 3.795 -0.0461 1.4998 -1.1114 5158TIP3 OH272047 8.709 2.280 12.355 -0.4150 0.2768 0.4494 5158TIP3 H172048 8.685 2.363 12.314 -0.1424 1.8219 3.1945 5158TIP3 H272049 8.637 2.261 12.415 1.1095 0.4334 2.4198 5159TIP3 OH272050 2.199 1.481 13.493 -0.0395 0.2758 -0.0680 5159TIP3 H172051 2.284 1.439 13.504 -0.8303 -1.7981 -1.2341 5159TIP3 H272052 2.172 1.506 13.581 0.9129 -0.8410 0.5619 5160TIP3 OH272053 7.240 1.983 10.119 0.2670 0.8224 -0.1146 5160TIP3 H172054 7.269 2.071 10.144 0.4608 0.3854 1.3291 5160TIP3 H272055 7.145 1.986 10.124 0.2914 0.1470 3.2319 5161TIP3 OH272056 10.695 1.488 10.957 0.0395 -0.1024 -0.2869 5161TIP3 H172057 10.675 1.580 10.968 3.1737 0.3834 3.7833 5161TIP3 H272058 10.784 1.487 10.920 -0.5082 -1.5941 -1.7069 5162TIP3 OH272059 7.381 2.297 10.967 -0.2073 0.4128 -0.0611 5162TIP3 H172060 7.448 2.272 11.030 -0.4522 -0.0400 0.0231 5162TIP3 H272061 7.418 2.277 10.881 -0.3010 -0.0054 -0.0058 5163TIP3 OH272062 9.155 10.758 9.260 0.0220 0.1188 -0.3149 5163TIP3 H172063 9.162 10.845 9.220 1.4167 0.2116 0.1018 5163TIP3 H272064 9.100 10.708 9.199 -0.3543 1.1256 -0.8226 5164TIP3 OH272065 7.315 9.645 11.557 0.1915 0.8343 -0.3095 5164TIP3 H172066 7.315 9.684 11.470 -0.5486 -0.6179 -0.9914 5164TIP3 H272067 7.236 9.681 11.599 -1.1326 -0.7230 -1.3485 5165TIP3 OH272068 8.003 8.263 9.072 0.0183 0.3028 -0.4134 5165TIP3 H172069 7.982 8.340 9.018 2.3797 1.1773 -0.2036 5165TIP3 H272070 8.030 8.196 9.009 2.6897 1.2941 -0.4186 5166TIP3 OH272071 5.539 9.542 11.636 -0.1223 0.4132 0.0998 5166TIP3 H172072 5.521 9.497 11.718 -2.2708 1.2799 0.1693 5166TIP3 H272073 5.626 9.512 11.610 -1.3089 -3.5752 0.2102 5167TIP3 OH272074 11.007 1.675 11.131 0.1765 -0.2058 -0.0331 5167TIP3 H172075 11.009 1.771 11.133 2.6829 -0.1888 -0.2605 5167TIP3 H272076 11.084 1.649 11.182 -0.6115 -2.1371 0.2610 5168TIP3 OH272077 8.615 2.463 9.656 0.3026 -0.1014 0.1435 5168TIP3 H172078 8.689 2.417 9.614 -0.3529 0.6330 -1.9457 5168TIP3 H272079 8.574 2.396 9.711 1.3985 -1.0602 -0.1526 5169TIP3 OH272080 6.746 0.786 1.437 -0.0919 0.3578 0.1096 5169TIP3 H172081 6.728 0.696 1.409 -2.8526 1.1001 -0.7954 5169TIP3 H272082 6.834 0.803 1.404 1.1304 -2.4072 1.5356 5170TIP3 OH272083 9.010 0.947 9.081 0.2752 -0.2942 0.5929 5170TIP3 H172084 8.958 0.977 9.006 0.1186 0.3092 0.9293 5170TIP3 H272085 9.046 1.028 9.118 -0.4640 -0.4674 1.7535 5171TIP3 OH272086 11.545 8.333 11.359 -0.1192 -0.0424 0.0081 5171TIP3 H172087 11.473 8.357 11.300 -2.0035 -0.9391 1.8067 5171TIP3 H272088 11.523 8.378 11.441 0.6929 -1.3479 0.9668 5172TIP3 OH272089 2.772 3.533 9.828 0.3787 -0.2273 -0.1135 5172TIP3 H172090 2.731 3.589 9.894 -0.6113 1.7419 -2.2658 5172TIP3 H272091 2.717 3.455 9.824 -0.6278 0.4608 0.1069 5173TIP3 OH272092 3.935 5.031 12.362 -0.6381 0.3319 -0.1708 5173TIP3 H172093 3.904 4.942 12.344 -1.3378 1.1770 -3.9297 5173TIP3 H272094 4.011 5.042 12.305 0.8699 1.4669 1.9328 5174TIP3 OH272095 5.906 2.598 9.429 0.3485 -0.1593 0.0089 5174TIP3 H172096 5.839 2.533 9.411 0.0538 0.2887 -0.5665 5174TIP3 H272097 5.961 2.598 9.350 0.6587 -0.0887 0.2229 5175TIP3 OH272098 3.688 5.344 12.474 0.3551 0.0097 0.3922 5175TIP3 H172099 3.693 5.362 12.380 1.6172 -0.2506 0.3984 5175TIP3 H272100 3.671 5.250 12.480 0.3240 0.0177 0.4356 5176TIP3 OH272101 0.534 4.900 0.509 -1.4122 -0.0207 0.1375 5176TIP3 H172102 0.621 4.910 0.470 -1.1856 -0.5499 0.4993 5176TIP3 H272103 0.493 4.830 0.458 -1.7398 0.4171 -0.2157 5177TIP3 OH272104 8.357 6.484 12.365 -0.2292 0.2529 -0.5629 5177TIP3 H172105 8.434 6.472 12.421 0.1721 -0.9830 -1.3418 5177TIP3 H272106 8.299 6.540 12.417 0.7874 0.4374 0.4312 5178TIP3 OH272107 10.572 11.042 11.607 -0.8506 -0.2517 -0.1722 5178TIP3 H172108 10.594 10.949 11.609 -0.9331 -0.2719 -0.1723 5178TIP3 H272109 10.598 11.075 11.693 1.6191 0.3013 -1.0492 5179TIP3 OH272110 7.734 3.068 13.390 -0.2445 -0.4177 -0.4618 5179TIP3 H172111 7.657 3.097 13.341 -0.2500 0.6886 0.1703 5179TIP3 H272112 7.732 2.972 13.385 0.6008 -0.3917 -3.9365 5180TIP3 OH272113 3.150 6.360 9.070 0.3071 -0.3332 -0.4055 5180TIP3 H172114 3.207 6.318 9.005 -0.4354 -0.5435 -0.9362 5180TIP3 H272115 3.093 6.416 9.018 -0.3000 -0.5022 0.0731 5181TIP3 OH272116 6.318 4.786 0.435 -0.3340 0.6129 0.5151 5181TIP3 H172117 6.294 4.716 0.496 0.1585 -0.0358 -0.0315 5181TIP3 H272118 6.394 4.752 0.388 0.8269 2.0782 1.2438 5182TIP3 OH272119 7.660 3.626 2.233 -0.6261 0.1661 0.1006 5182TIP3 H172120 7.689 3.572 2.160 -0.7148 1.4608 -0.9381 5182TIP3 H272121 7.649 3.565 2.306 4.4601 -0.5028 0.6090 5183TIP3 OH272122 8.239 7.596 12.601 -0.2272 -0.5268 -0.2637 5183TIP3 H172123 8.234 7.595 12.697 1.5284 -1.1985 -0.1310 5183TIP3 H272124 8.238 7.504 12.576 -1.3120 -0.3423 -0.9656 5184TIP3 OH272125 8.923 5.163 8.940 -0.3383 0.0942 0.1680 5184TIP3 H172126 8.992 5.113 8.896 -0.2613 -0.5960 1.0333 5184TIP3 H272127 8.871 5.096 8.985 -1.4103 0.6302 -0.2486 5185TIP3 OH272128 1.379 2.439 10.742 -0.1695 -0.1257 0.5848 5185TIP3 H172129 1.433 2.378 10.691 2.1476 2.0326 0.2266 5185TIP3 H272130 1.321 2.479 10.677 0.1933 -0.0424 0.3047 5186TIP3 OH272131 4.375 9.648 10.672 -0.4407 -0.4872 -0.0047 5186TIP3 H172132 4.302 9.598 10.710 -0.2097 -0.9367 -0.1462 5186TIP3 H272133 4.340 9.680 10.589 -0.1740 -1.5199 -0.5345 5187TIP3 OH272134 3.993 1.970 11.640 0.2386 0.4209 -0.0448 5187TIP3 H172135 4.065 1.907 11.653 -0.5078 -0.3576 0.4469 5187TIP3 H272136 3.914 1.918 11.652 -0.4320 1.9122 2.7654 5188TIP3 OH272137 9.950 7.385 9.093 0.5076 -0.1735 0.4179 5188TIP3 H172138 9.890 7.458 9.108 1.3073 0.6910 -0.5013 5188TIP3 H272139 9.936 7.360 9.002 2.8761 1.3288 -0.4408 5189TIP3 OH272140 3.825 7.254 12.157 0.1143 0.2688 -0.1887 5189TIP3 H172141 3.883 7.258 12.233 0.8963 0.0196 -0.7682 5189TIP3 H272142 3.796 7.345 12.145 2.4320 0.9425 -1.4325 5190TIP3 OH272143 5.800 11.149 0.193 -0.6281 -0.0665 0.1551 5190TIP3 H172144 5.869 11.094 0.157 -0.1431 0.6742 -0.0794 5190TIP3 H272145 5.802 11.132 0.287 1.5604 1.7114 0.5250 5191TIP3 OH272146 7.823 2.576 11.798 -0.1901 0.2166 0.6119 5191TIP3 H172147 7.909 2.536 11.810 -0.2342 0.1996 0.8710 5191TIP3 H272148 7.802 2.559 11.706 -0.1721 -0.2852 0.6964 5192TIP3 OH272149 8.992 3.332 8.531 -0.2373 -0.6842 0.0132 5192TIP3 H172150 9.023 3.411 8.485 -0.3455 0.5392 1.9266 5192TIP3 H272151 8.962 3.274 8.461 -1.5041 1.5380 -1.4226 5193TIP3 OH272152 7.001 7.583 9.063 -0.2746 -0.3592 0.1317 5193TIP3 H172153 7.045 7.628 8.991 0.6672 0.1492 1.0121 5193TIP3 H272154 7.034 7.493 9.059 -1.1616 -0.6731 -0.8065 5194TIP3 OH272155 10.032 6.053 8.268 0.6793 0.2211 0.0443 5194TIP3 H172156 10.069 6.141 8.275 1.2209 0.0397 -0.4984 5194TIP3 H272157 9.989 6.052 8.182 -1.4403 0.7380 1.0193 5195TIP3 OH272158 7.729 7.005 2.946 -0.2586 -0.1635 0.3876 5195TIP3 H172159 7.741 7.033 2.855 0.7378 0.4426 0.6858 5195TIP3 H272160 7.685 7.078 2.989 -0.6968 -0.4351 0.4009 5196TIP3 OH272161 5.030 11.490 9.196 -0.4263 0.1555 -0.8119 5196TIP3 H172162 5.089 11.437 9.249 1.3654 1.9868 -0.8236 5196TIP3 H272163 4.953 11.435 9.183 -0.9730 -0.4396 3.5716 5197TIP3 OH272164 7.679 3.747 10.623 0.1316 0.0815 -0.4472 5197TIP3 H172165 7.617 3.813 10.593 0.7378 0.8054 -0.1399 5197TIP3 H272166 7.660 3.736 10.716 1.5691 1.6013 0.0805 5198TIP3 OH272167 0.609 10.774 11.599 0.1067 -0.8981 -0.6255 5198TIP3 H172168 0.621 10.720 11.520 1.2464 -0.3825 -0.8163 5198TIP3 H272169 0.552 10.721 11.655 -1.3601 -0.9574 -2.0809 5199TIP3 OH272170 8.225 5.483 10.908 -0.1863 -0.3817 0.0659 5199TIP3 H172171 8.163 5.418 10.874 1.5086 -0.6674 -2.8402 5199TIP3 H272172 8.264 5.441 10.985 -2.4429 -0.7891 1.0720 5200TIP3 OH272173 10.381 3.238 2.856 -0.4981 -0.4010 0.0075 5200TIP3 H172174 10.357 3.145 2.852 -0.6212 -0.5163 2.2602 5200TIP3 H272175 10.304 3.281 2.891 -0.5951 0.6624 -1.4255 5201TIP3 OH272176 10.861 6.961 12.885 -0.1508 0.6981 0.9766 5201TIP3 H172177 10.947 6.963 12.843 -0.4823 1.6056 0.3005 5201TIP3 H272178 10.821 6.880 12.855 0.0556 0.7938 0.4354 5202TIP3 OH272179 7.147 1.565 1.806 -0.3157 0.4267 -0.3825 5202TIP3 H172180 7.104 1.632 1.858 -1.5935 -1.1330 0.6459 5202TIP3 H272181 7.240 1.587 1.812 -0.7040 2.2029 -0.2675 5203TIP3 OH272182 5.215 2.872 10.240 0.4459 0.5869 0.3665 5203TIP3 H172183 5.134 2.846 10.284 -0.4068 -0.8052 -1.8602 5203TIP3 H272184 5.283 2.862 10.307 -0.8219 -0.9654 1.4965 5204TIP3 OH272185 9.010 4.612 0.149 0.4989 0.4593 -0.1923 5204TIP3 H172186 8.974 4.537 0.102 0.8870 -0.0879 0.3600 5204TIP3 H272187 9.029 4.676 0.081 -1.4463 0.7434 -0.5056 5205TIP3 OH272188 6.124 8.226 13.134 -0.0378 0.9178 0.2632 5205TIP3 H172189 6.198 8.260 13.082 -0.7031 2.5813 0.3671 5205TIP3 H272190 6.161 8.211 13.221 0.6688 -0.2624 -0.2146 5206TIP3 OH272191 1.631 0.100 10.132 0.2336 0.4001 0.1143 5206TIP3 H172192 1.573 0.176 10.128 1.9580 1.7615 -0.8887 5206TIP3 H272193 1.663 0.100 10.222 -0.0959 0.6076 0.2338 5207TIP3 OH272194 9.489 1.409 12.075 -0.2645 -0.2685 0.1227 5207TIP3 H172195 9.398 1.419 12.103 -1.2232 -2.1820 -1.9840 5207TIP3 H272196 9.483 1.371 11.988 2.5653 1.8037 -1.1246 5208TIP3 OH272197 11.446 6.654 12.085 0.3064 0.1741 0.1276 5208TIP3 H172198 11.381 6.638 12.153 -1.1908 -1.3451 -1.5394 5208TIP3 H272199 11.394 6.675 12.007 1.8363 -0.4139 -1.0983 5209TIP3 OH272200 0.273 6.590 3.026 -0.4413 0.1137 0.1856 5209TIP3 H172201 0.238 6.599 3.115 -0.6918 1.0566 0.0034 5209TIP3 H272202 0.284 6.496 3.014 -2.9613 -0.2659 0.2465 5210TIP3 OH272203 8.348 7.097 11.756 0.4464 -0.6211 0.7224 5210TIP3 H172204 8.303 7.028 11.707 1.0799 -1.2451 0.9945 5210TIP3 H272205 8.410 7.050 11.811 -1.3277 -0.1135 3.3535 5211TIP3 OH272206 11.033 8.241 12.939 0.1576 -0.1162 0.2434 5211TIP3 H172207 10.973 8.298 12.891 0.1933 0.7762 1.2091 5211TIP3 H272208 11.013 8.153 12.909 -2.3217 0.0377 1.2516 5212TIP3 OH272209 2.533 1.702 9.281 -0.4571 -0.3923 0.5684 5212TIP3 H172210 2.609 1.760 9.270 -0.5117 -0.3298 0.5204 5212TIP3 H272211 2.542 1.668 9.370 -1.1623 0.7547 1.0976 5213TIP3 OH272212 3.744 6.787 13.184 -0.1759 -0.1735 -0.0780 5213TIP3 H172213 3.794 6.773 13.103 0.1698 -1.1709 0.2934 5213TIP3 H272214 3.664 6.832 13.155 -1.0848 -2.4324 -1.3215 5214TIP3 OH272215 1.751 10.747 9.011 0.0795 -0.2355 -0.3835 5214TIP3 H172216 1.687 10.687 9.049 0.1485 0.0945 0.2685 5214TIP3 H272217 1.702 10.827 8.994 0.2752 -0.0303 -0.0115 5215TIP3 OH272218 3.876 7.645 11.913 -0.0223 0.2454 -0.1946 5215TIP3 H172219 3.967 7.637 11.886 0.1344 -0.2513 0.4314 5215TIP3 H272220 3.870 7.731 11.954 -0.6110 1.6472 -2.9831 5216TIP3 OH272221 6.147 5.387 9.883 -0.1201 0.1425 0.6323 5216TIP3 H172222 6.232 5.412 9.919 0.6009 1.5726 -1.8094 5216TIP3 H272223 6.117 5.465 9.835 -2.6722 -0.4447 1.1440 5217TIP3 OH272224 0.352 11.531 0.239 0.3107 -0.4580 0.1487 5217TIP3 H172225 0.270 11.566 0.275 0.6990 -0.1329 0.7395 5217TIP3 H272226 0.325 11.480 0.163 -0.5339 -1.1531 0.8966 5218TIP3 OH272227 7.316 9.328 13.328 0.2306 -0.0135 0.0650 5218TIP3 H172228 7.303 9.245 13.375 -1.3227 -0.1821 -0.6060 5218TIP3 H272229 7.389 9.370 13.374 1.4595 -1.9917 0.0762 5219TIP3 OH272230 6.858 8.616 10.316 0.3896 -0.4078 0.1582 5219TIP3 H172231 6.901 8.694 10.282 0.2815 -1.1500 -1.7778 5219TIP3 H272232 6.768 8.645 10.333 0.5866 0.1159 0.3384 5220TIP3 OH272233 10.745 8.853 9.630 0.2603 0.1766 0.4424 5220TIP3 H172234 10.828 8.881 9.668 -0.3596 -0.4982 2.3935 5220TIP3 H272235 10.702 8.802 9.699 -1.9376 0.7835 -0.3872 5221TIP3 OH272236 9.653 2.525 12.287 -0.4768 0.4771 0.2851 5221TIP3 H172237 9.603 2.468 12.345 1.1706 -0.9692 0.3514 5221TIP3 H272238 9.745 2.506 12.307 0.2536 -1.0586 -3.6266 5222TIP3 OH272239 10.702 6.651 0.410 -0.4770 -0.0235 -0.4467 5222TIP3 H172240 10.717 6.730 0.357 -0.3958 -0.5192 -1.1744 5222TIP3 H272241 10.708 6.682 0.500 1.0458 0.5494 -0.7044 5223TIP3 OH272242 11.586 4.066 11.490 0.0490 0.1460 -0.7967 5223TIP3 H172243 11.566 4.013 11.567 0.1334 0.5185 -0.5202 5223TIP3 H272244 11.531 4.144 11.498 0.5955 0.5298 -0.7345 5224TIP3 OH272245 7.171 3.673 0.119 -0.1842 -0.4311 -0.6539 5224TIP3 H172246 7.109 3.643 0.053 -0.0641 -1.8031 -0.1818 5224TIP3 H272247 7.251 3.622 0.102 0.3905 0.3751 -0.4534 5225TIP3 OH272248 10.563 1.419 13.019 -0.4071 0.1269 -0.3708 5225TIP3 H172249 10.610 1.396 13.099 -0.9007 0.7247 0.0999 5225TIP3 H272250 10.632 1.442 12.956 -0.0475 0.4220 0.1264 5226TIP3 OH272251 0.246 6.792 13.447 -0.3241 0.3853 0.4317 5226TIP3 H172252 0.169 6.798 13.391 -0.2111 -1.1210 0.0795 5226TIP3 H272253 0.312 6.748 13.394 -0.6478 -2.3677 2.0822 5227TIP3 OH272254 10.651 11.384 0.880 -0.3232 -0.4016 0.6245 5227TIP3 H172255 10.649 11.462 0.936 -0.9183 1.4286 -1.7958 5227TIP3 H272256 10.629 11.416 0.793 -1.9827 -3.5289 -0.2450 5228TIP3 OH272257 1.821 8.563 12.801 -0.3471 -1.0043 0.2474 5228TIP3 H172258 1.804 8.480 12.758 0.4580 0.0481 -2.3035 5228TIP3 H272259 1.762 8.625 12.758 0.3485 0.0869 0.8064 5229TIP3 OH272260 9.845 6.475 11.816 0.4486 -0.1620 0.1134 5229TIP3 H172261 9.754 6.483 11.786 0.3657 -1.9994 -0.2370 5229TIP3 H272262 9.884 6.561 11.797 -0.9001 0.2900 -0.7793 5230TIP3 OH272263 1.406 10.700 11.014 0.6997 0.0658 0.1121 5230TIP3 H172264 1.495 10.682 10.986 1.0208 1.3419 0.2564 5230TIP3 H272265 1.409 10.690 11.109 0.3053 -1.3772 0.0010 5231TIP3 OH272266 9.747 5.903 8.481 -0.1128 0.4422 -0.4898 5231TIP3 H172267 9.741 5.995 8.456 -0.5046 0.8814 1.1164 5231TIP3 H272268 9.690 5.857 8.419 0.9885 1.0845 -2.0514 5232TIP3 OH272269 9.866 5.356 10.151 0.0608 0.3057 -0.7222 5232TIP3 H172270 9.943 5.320 10.195 0.8465 0.7122 -1.7119 5232TIP3 H272271 9.853 5.299 10.075 0.6599 1.4478 -1.7023 5233TIP3 OH272272 8.589 0.499 13.119 -0.5994 0.3319 -0.5740 5233TIP3 H172273 8.554 0.448 13.046 -0.3106 1.1480 -1.2924 5233TIP3 H272274 8.673 0.532 13.088 1.0576 -1.8577 1.2424 5234TIP3 OH272275 7.978 7.333 9.348 0.2835 0.0159 0.1777 5234TIP3 H172276 8.000 7.426 9.357 0.2451 0.0326 0.0966 5234TIP3 H272277 8.013 7.308 9.262 2.8764 -0.7661 1.3485 5235TIP3 OH272278 7.205 0.544 9.298 -0.0706 0.4119 -0.0097 5235TIP3 H172279 7.240 0.631 9.277 -1.6532 1.7228 2.2808 5235TIP3 H272280 7.238 0.525 9.385 -0.2512 -1.0382 -0.2312 5236TIP3 OH272281 6.373 5.258 0.180 0.7178 0.1675 0.0858 5236TIP3 H172282 6.423 5.212 0.247 -1.0248 0.1148 1.4058 5236TIP3 H272283 6.353 5.343 0.218 0.2707 0.3933 -0.6353 5237TIP3 OH272284 1.482 4.805 1.790 -0.1597 0.2981 -0.3435 5237TIP3 H172285 1.404 4.785 1.842 -0.8697 0.3346 -1.3674 5237TIP3 H272286 1.553 4.809 1.854 -0.7956 -0.8726 0.4612 5238TIP3 OH272287 4.586 6.399 11.516 0.3405 0.2682 0.4252 5238TIP3 H172288 4.653 6.456 11.480 -1.8543 2.6360 -0.2546 5238TIP3 H272289 4.560 6.342 11.444 -0.6058 1.6174 -0.3404 5239TIP3 OH272290 1.402 9.434 9.593 0.6138 0.1099 0.3287 5239TIP3 H172291 1.430 9.516 9.551 -3.8559 0.8127 -1.9330 5239TIP3 H272292 1.373 9.461 9.680 -0.1381 0.8530 -0.1319 5240TIP3 OH272293 6.232 7.243 9.582 -0.1051 -0.1245 -0.3479 5240TIP3 H172294 6.296 7.173 9.591 -0.9337 -0.8788 -0.1325 5240TIP3 H272295 6.219 7.253 9.488 0.2787 -0.0159 -0.3880 5241TIP3 OH272296 0.676 1.845 3.165 -0.5616 -0.2540 -0.0827 5241TIP3 H172297 0.737 1.788 3.119 0.9687 -1.3104 2.9687 5241TIP3 H272298 0.693 1.932 3.130 2.0023 -0.6912 -0.0859 5242TIP3 OH272299 3.271 2.930 9.281 0.3110 0.3423 -0.4450 5242TIP3 H172300 3.279 2.885 9.365 -0.1857 -0.8719 -1.0149 5242TIP3 H272301 3.356 2.971 9.267 0.1415 1.2469 1.0094 5243TIP3 OH272302 6.581 4.844 9.542 0.2062 -0.7610 -0.1167 5243TIP3 H172303 6.640 4.775 9.511 4.6731 3.3790 -2.1269 5243TIP3 H272304 6.592 4.845 9.637 1.0076 -1.9823 -0.1854 5244TIP3 OH272305 8.094 1.336 12.929 0.0500 -0.0414 -0.1821 5244TIP3 H172306 8.153 1.317 12.857 -0.3491 -1.8021 -0.0879 5244TIP3 H272307 8.076 1.251 12.969 -2.6835 0.3915 -0.3134 5245TIP3 OH272308 8.772 6.455 9.487 0.4542 -0.4603 0.5726 5245TIP3 H172309 8.855 6.438 9.531 0.9706 1.1982 0.3143 5245TIP3 H272310 8.776 6.402 9.407 1.8151 0.4812 -0.0277 5246TIP3 OH272311 7.890 5.180 0.865 0.0133 0.1189 -0.2667 5246TIP3 H172312 7.905 5.262 0.912 -2.5290 0.3234 0.3618 5246TIP3 H272313 7.829 5.131 0.921 -0.9594 -0.8419 -2.0489 5247TIP3 OH272314 2.999 10.813 2.438 0.0865 0.4192 -0.3595 5247TIP3 H172315 2.981 10.854 2.353 1.0179 0.8323 -0.3779 5247TIP3 H272316 2.967 10.723 2.429 -0.8201 0.7694 -0.7651 5248TIP3 OH272317 7.717 7.040 9.798 -0.4644 -0.7102 0.2054 5248TIP3 H172318 7.714 6.948 9.772 -0.5193 -0.3986 -0.9447 5248TIP3 H272319 7.752 7.085 9.721 -1.0661 0.3167 0.5232 5249TIP3 OH272320 5.646 6.650 11.258 -0.1387 0.2724 0.1934 5249TIP3 H172321 5.574 6.619 11.313 -0.7518 0.0502 -0.7133 5249TIP3 H272322 5.648 6.744 11.273 0.2813 0.1150 1.2571 5250TIP3 OH272323 9.896 5.306 7.651 -0.1670 -0.5802 -0.6434 5250TIP3 H172324 9.833 5.368 7.688 1.5233 -0.9394 3.3353 5250TIP3 H272325 9.858 5.220 7.669 0.8677 -0.7715 0.7853 5251TIP3 OH272326 2.093 9.613 0.603 0.6124 -0.0927 0.6509 5251TIP3 H172327 2.187 9.628 0.616 0.6394 0.3574 -0.0113 5251TIP3 H272328 2.062 9.692 0.559 -0.1138 -0.1764 1.0049 5252TIP3 OH272329 10.732 2.420 10.312 0.0822 -0.1562 0.3642 5252TIP3 H172330 10.765 2.487 10.372 -0.5499 -0.2732 0.8475 5252TIP3 H272331 10.735 2.339 10.363 -0.0020 -0.3424 0.0731 5253TIP3 OH272332 9.470 1.794 9.613 0.0567 -0.0217 0.3763 5253TIP3 H172333 9.469 1.767 9.705 -1.1882 0.3466 0.4867 5253TIP3 H272334 9.385 1.765 9.579 -0.9604 2.8010 0.2340 5254TIP3 OH272335 9.775 2.900 9.138 -0.1426 0.2418 0.3284 5254TIP3 H172336 9.752 2.889 9.231 -0.0662 -1.0432 0.2189 5254TIP3 H272337 9.737 2.823 9.095 -0.1113 0.7873 -0.6974 5255TIP3 OH272338 0.255 3.709 12.502 0.1746 0.4743 -0.5707 5255TIP3 H172339 0.185 3.708 12.567 0.5817 -1.4990 -0.0738 5255TIP3 H272340 0.249 3.624 12.459 2.2074 0.2533 -0.5287 5256TIP3 OH272341 9.230 8.215 12.263 -0.1487 -0.4768 0.3156 5256TIP3 H172342 9.307 8.250 12.217 -1.5190 2.7674 0.2102 5256TIP3 H272343 9.185 8.163 12.197 -0.7492 2.0367 -1.4151 5257TIP3 OH272344 9.015 8.040 0.286 -0.2787 0.1747 0.4249 5257TIP3 H172345 8.998 8.060 0.194 -0.6188 -0.7865 0.2669 5257TIP3 H272346 9.096 7.989 0.286 -0.8286 -0.7224 0.5407 5258TIP3 OH272347 1.690 2.378 0.064 -0.2328 0.5451 -0.2196 5258TIP3 H172348 1.746 2.453 0.044 1.8726 0.0122 3.0263 5258TIP3 H272349 1.633 2.408 0.135 0.6811 -0.8986 1.1703 5259TIP3 OH272350 8.895 10.975 8.514 0.3675 0.1763 -0.3217 5259TIP3 H172351 8.951 10.954 8.439 0.7560 -0.2800 0.0945 5259TIP3 H272352 8.920 10.912 8.582 -0.2557 0.3287 0.0624 5260TIP3 OH272353 11.325 5.048 0.348 -0.1131 -0.0776 0.1935 5260TIP3 H172354 11.417 5.027 0.365 -0.2724 -0.6410 0.3740 5260TIP3 H272355 11.276 4.988 0.405 -0.6855 -2.4275 -2.5763 5261TIP3 OH272356 0.611 7.263 12.568 0.4848 0.1059 0.1460 5261TIP3 H172357 0.573 7.178 12.590 3.3511 -1.3997 -0.3160 5261TIP3 H272358 0.582 7.321 12.639 0.4364 -1.8573 1.8212 5262TIP3 OH272359 7.574 4.706 11.192 0.0083 0.2696 0.3994 5262TIP3 H172360 7.556 4.691 11.285 -1.1594 0.8932 0.3008 5262TIP3 H272361 7.609 4.623 11.160 -0.0039 -0.0914 1.2978 5263TIP3 OH272362 9.556 4.143 13.058 -0.5852 0.4375 -0.4678 5263TIP3 H172363 9.649 4.156 13.041 -0.1312 -0.3863 1.1677 5263TIP3 H272364 9.537 4.056 13.022 -1.0304 1.0560 -1.8081 5264TIP3 OH272365 6.136 5.953 9.731 -0.1012 0.0614 -0.6824 5264TIP3 H172366 6.155 6.042 9.699 0.3343 -0.2641 -1.3482 5264TIP3 H272367 6.170 5.895 9.663 -2.6322 -0.6032 -1.4722 5265TIP3 OH272368 3.356 8.789 2.957 0.3717 0.5479 -0.4493 5265TIP3 H172369 3.318 8.763 2.874 0.1521 3.5270 -1.3815 5265TIP3 H272370 3.449 8.768 2.949 0.1083 -0.5782 -0.7846 5266TIP3 OH272371 0.584 10.637 10.351 0.3326 0.0002 0.0564 5266TIP3 H172372 0.618 10.548 10.343 -0.9963 -0.6853 1.4801 5266TIP3 H272373 0.575 10.668 10.261 2.0168 -0.8154 -0.4189 5267TIP3 OH272374 10.967 6.293 0.603 -0.0300 -0.1677 0.7803 5267TIP3 H172375 11.002 6.214 0.562 0.0625 1.5767 -2.9902 5267TIP3 H272376 10.909 6.330 0.537 -0.3526 2.7275 2.5108 5268TIP3 OH272377 9.515 6.178 8.042 -0.3331 0.1659 -0.2510 5268TIP3 H172378 9.535 6.113 7.975 0.5016 -0.3688 0.4990 5268TIP3 H272379 9.595 6.228 8.052 -0.2714 -0.1167 0.7313 5269TIP3 OH272380 0.603 2.628 10.138 -0.1172 -0.4880 0.5596 5269TIP3 H172381 0.615 2.707 10.190 0.0286 -1.9378 2.8437 5269TIP3 H272382 0.518 2.642 10.094 1.0679 1.9795 -1.2095 5270TIP3 OH272383 5.924 6.204 10.972 0.3067 0.3459 0.3539 5270TIP3 H172384 5.993 6.270 10.967 1.0823 -0.4490 0.4047 5270TIP3 H272385 5.915 6.185 11.065 -0.2982 0.7712 0.3852 5271TIP3 OH272386 8.146 7.712 10.343 -0.8325 -0.2088 0.5776 5271TIP3 H172387 8.214 7.698 10.409 -0.9837 -1.5154 0.4796 5271TIP3 H272388 8.154 7.637 10.284 -0.0205 1.4158 -1.5206 5272TIP3 OH272389 9.921 7.603 11.041 -0.3884 0.3166 -0.7154 5272TIP3 H172390 9.859 7.542 11.001 1.2879 -2.2583 0.3308 5272TIP3 H272391 9.976 7.548 11.097 2.1728 2.5975 -0.7607 5273TIP3 OH272392 0.873 4.775 8.466 0.3277 -0.2307 0.2223 5273TIP3 H172393 0.884 4.785 8.560 -0.3493 1.9027 0.1318 5273TIP3 H272394 0.804 4.710 8.456 -0.4206 0.3792 1.2416 5274TIP3 OH272395 2.146 0.140 2.829 0.3174 -0.4203 0.2926 5274TIP3 H172396 2.212 0.191 2.781 1.6850 -0.6291 1.8630 5274TIP3 H272397 2.197 0.080 2.883 -1.1017 0.1439 2.3728 5275TIP3 OH272398 1.103 2.925 12.778 0.6080 -0.5892 -0.0408 5275TIP3 H172399 1.176 2.874 12.815 1.6774 0.5840 -0.4417 5275TIP3 H272400 1.036 2.923 12.846 1.0820 -1.5222 0.4378 5276TIP3 OH272401 6.986 8.564 13.069 0.0676 -0.1577 -0.5432 5276TIP3 H172402 6.964 8.657 13.061 0.6371 0.1940 1.5213 5276TIP3 H272403 6.908 8.519 13.039 -0.0724 0.9518 -1.9891 5277TIP3 OH272404 10.709 5.938 4.045 0.1563 -0.2950 0.5250 5277TIP3 H172405 10.779 5.971 4.101 -1.0634 0.3146 1.7177 5277TIP3 H272406 10.755 5.910 3.965 1.6295 1.0874 0.8301 5278TIP3 OH272407 1.985 3.773 11.762 0.5972 -0.2869 -0.5354 5278TIP3 H172408 1.901 3.785 11.806 -0.1417 -1.2201 -1.6466 5278TIP3 H272409 2.041 3.841 11.799 -0.8127 0.7401 -0.2176 5279TIP3 OH272410 9.784 2.144 11.251 -0.7610 0.4808 0.2479 5279TIP3 H172411 9.754 2.235 11.243 -1.2291 0.3696 0.6300 5279TIP3 H272412 9.829 2.142 11.335 1.1244 0.8507 -0.7091 5280TIP3 OH272413 10.422 4.649 10.874 0.1872 -0.3019 -0.2913 5280TIP3 H172414 10.428 4.676 10.782 1.1941 -0.6345 -0.3351 5280TIP3 H272415 10.384 4.725 10.918 1.8392 0.7980 -0.6184 5281TIP3 OH272416 11.285 6.416 11.115 -0.3883 -0.0409 0.3662 5281TIP3 H172417 11.362 6.469 11.096 -1.0941 0.7275 -0.4430 5281TIP3 H272418 11.211 6.476 11.103 -1.2490 -1.3460 -1.2377 5282TIP3 OH272419 1.934 7.833 2.576 -0.6382 -0.6327 -0.2686 5282TIP3 H172420 1.848 7.798 2.600 -0.7384 -1.2971 -1.5499 5282TIP3 H272421 1.994 7.797 2.641 -1.5301 1.2060 1.7127 5283TIP3 OH272422 4.822 9.388 12.222 -0.1062 0.2934 0.1884 5283TIP3 H172423 4.750 9.346 12.269 0.8297 0.3087 1.6628 5283TIP3 H272424 4.803 9.370 12.130 -2.6190 1.2812 0.4373 5284TIP3 OH272425 6.856 7.603 13.042 -0.2795 0.1502 -0.4550 5284TIP3 H172426 6.826 7.600 13.132 0.0552 2.8560 -0.1618 5284TIP3 H272427 6.781 7.635 12.992 0.2822 1.1592 -0.6864 5285TIP3 OH272428 11.451 9.461 13.243 0.0511 0.2251 0.0942 5285TIP3 H172429 11.539 9.424 13.251 -0.6513 -1.0797 3.2048 5285TIP3 H272430 11.394 9.398 13.286 -2.2966 1.5281 -0.9124 5286TIP3 OH272431 7.036 3.691 12.435 0.4801 -0.0554 -0.6447 5286TIP3 H172432 6.968 3.740 12.481 1.1691 -1.4230 2.0402 5286TIP3 H272433 6.991 3.648 12.362 -1.7408 -1.4133 1.3910 5287TIP3 OH272434 1.608 0.115 11.641 -0.6631 -0.0610 -0.0244 5287TIP3 H172435 1.550 0.191 11.651 -0.0324 0.3374 0.6624 5287TIP3 H272436 1.667 0.120 11.716 -2.9769 -3.3335 2.2630 5288TIP3 OH272437 9.304 5.761 11.602 0.2156 0.4335 0.0761 5288TIP3 H172438 9.325 5.775 11.695 -1.0682 0.3927 0.4001 5288TIP3 H272439 9.255 5.678 11.601 0.0386 0.5413 -0.6137 5289TIP3 OH272440 7.850 10.535 0.803 -0.5849 -0.7287 -0.2655 5289TIP3 H172441 7.787 10.463 0.798 -0.2396 -1.0342 -0.3059 5289TIP3 H272442 7.925 10.497 0.851 -0.1991 -0.5494 -0.7165 5290TIP3 OH272443 6.020 1.078 8.443 -0.0453 0.4758 -0.4629 5290TIP3 H172444 6.054 1.166 8.426 1.5376 -0.0686 -0.3022 5290TIP3 H272445 6.098 1.022 8.440 -0.9338 -0.8236 0.0890 5291TIP3 OH272446 9.115 1.230 9.751 0.5551 -0.3313 -0.8178 5291TIP3 H172447 9.161 1.259 9.673 -0.1830 -0.0834 -1.1722 5291TIP3 H272448 9.039 1.182 9.718 0.1076 -0.0189 -0.2575 5292TIP3 OH272449 9.878 2.899 0.341 0.4578 0.1423 -0.0151 5292TIP3 H172450 9.868 2.900 0.245 0.2350 -1.0622 -0.0159 5292TIP3 H272451 9.943 2.968 0.358 -0.5966 1.4104 -0.8834 5293TIP3 OH272452 9.040 1.994 10.243 0.1999 -0.1770 0.1016 5293TIP3 H172453 9.085 2.014 10.326 2.2140 1.9873 -1.3676 5293TIP3 H272454 9.111 1.973 10.183 -1.1567 -0.9054 -1.2833 5294TIP3 OH272455 8.858 3.720 12.756 0.1328 0.0831 -0.6111 5294TIP3 H172456 8.851 3.756 12.668 -0.1220 0.4198 -0.4587 5294TIP3 H272457 8.777 3.671 12.768 0.1925 -0.0087 -0.5852 5295TIP3 OH272458 3.283 9.571 12.837 0.0153 -0.0540 0.6678 5295TIP3 H172459 3.327 9.514 12.901 -0.4343 -0.8388 0.3029 5295TIP3 H272460 3.323 9.547 12.753 -1.2509 -0.9833 0.2861 5296TIP3 OH272461 1.885 8.931 10.048 -0.2107 -0.3204 -0.3366 5296TIP3 H172462 1.815 8.979 10.004 0.8414 -0.1133 -1.8478 5296TIP3 H272463 1.840 8.860 10.094 -1.5367 0.6452 -0.0848 5297TIP3 OH272464 9.199 8.522 12.483 -0.3630 0.5027 -0.1816 5297TIP3 H172465 9.241 8.576 12.416 -0.4359 2.0997 1.0054 5297TIP3 H272466 9.148 8.584 12.535 0.3719 -0.5349 1.8857 5298TIP3 OH272467 4.422 0.513 11.486 -0.3150 -0.7031 0.0380 5298TIP3 H172468 4.456 0.584 11.432 -1.1094 0.1850 0.6707 5298TIP3 H272469 4.451 0.433 11.442 -1.6890 -0.0457 -2.2163 5299TIP3 OH272470 5.771 2.790 9.806 -0.5964 -0.7856 -0.2617 5299TIP3 H172471 5.771 2.839 9.723 -0.1537 -1.4884 -0.6886 5299TIP3 H272472 5.828 2.715 9.789 0.6315 -0.2110 1.1357 5300TIP3 OH272473 11.308 8.893 9.009 0.0446 -0.4500 0.1273 5300TIP3 H172474 11.321 8.976 9.055 0.0889 0.6402 -1.7385 5300TIP3 H272475 11.213 8.886 9.001 -0.0391 -1.3667 1.5675 5301TIP3 OH272476 10.554 8.152 13.305 0.8843 0.2201 -0.2030 5301TIP3 H172477 10.554 8.060 13.281 0.2356 0.3133 -0.5822 5301TIP3 H272478 10.547 8.200 13.222 1.7059 0.6338 -0.0503 5302TIP3 OH272479 10.716 4.857 9.250 -0.3354 -0.6893 0.3401 5302TIP3 H172480 10.730 4.816 9.165 -0.0479 -1.0376 0.5563 5302TIP3 H272481 10.644 4.807 9.289 -0.2571 -0.7275 0.4339 5303TIP3 OH272482 2.066 7.700 11.957 0.2607 0.3708 -0.4607 5303TIP3 H172483 2.082 7.731 12.046 -0.6911 -0.1892 -0.0812 5303TIP3 H272484 2.020 7.617 11.969 -1.3616 1.0801 -1.4746 5304TIP3 OH272485 10.694 4.743 8.965 -0.3528 0.4165 -0.0303 5304TIP3 H172486 10.743 4.679 8.913 -0.7031 -0.4724 0.7016 5304TIP3 H272487 10.723 4.828 8.931 1.5821 -0.0677 0.2692 5305TIP3 OH272488 0.462 5.653 10.052 0.0479 0.3356 -0.2996 5305TIP3 H172489 0.412 5.713 9.996 -0.7703 -0.4175 -0.3924 5305TIP3 H272490 0.493 5.708 10.124 2.2056 1.6312 -2.0843 5306TIP3 OH272491 11.172 6.502 0.301 0.8115 -0.6135 0.5155 5306TIP3 H172492 11.148 6.410 0.285 2.6262 -1.1819 0.7969 5306TIP3 H272493 11.127 6.525 0.381 -1.3819 -0.5398 -0.6630 5307TIP3 OH272494 9.796 4.026 12.616 0.2575 -0.1976 0.1178 5307TIP3 H172495 9.890 4.010 12.630 0.5731 1.5282 0.2306 5307TIP3 H272496 9.757 4.012 12.702 0.7658 1.1370 0.5976 5308TIP3 OH272497 8.171 3.734 8.966 -0.1532 0.5969 0.4998 5308TIP3 H172498 8.177 3.640 8.949 -0.7235 0.1644 2.4326 5308TIP3 H272499 8.152 3.772 8.881 1.2410 -0.9043 -0.5499 5309TIP3 OH272500 10.263 9.917 9.300 0.0731 -0.0925 0.2531 5309TIP3 H172501 10.314 9.998 9.307 -0.8633 0.5978 -0.6955 5309TIP3 H272502 10.264 9.896 9.207 -1.0221 -0.3085 0.2824 5310TIP3 OH272503 8.877 1.064 9.359 0.1262 -0.1626 0.2267 5310TIP3 H172504 8.843 1.104 9.279 -0.3783 -0.3115 0.3639 5310TIP3 H272505 8.921 0.985 9.330 1.4876 0.6744 -0.0966 5311TIP3 OH272506 7.281 0.778 10.165 0.1047 0.4137 -0.1570 5311TIP3 H172507 7.215 0.786 10.096 0.4369 2.0698 -0.3243 5311TIP3 H272508 7.342 0.712 10.132 -0.1392 0.6563 -1.1373 5312TIP3 OH272509 7.352 10.910 11.326 0.5412 0.0485 -0.0398 5312TIP3 H172510 7.334 11.004 11.330 -0.3155 -0.0656 -0.8799 5312TIP3 H272511 7.364 10.884 11.417 -1.1981 0.6069 0.3764 5313TIP3 OH272512 9.275 10.417 11.219 -0.2004 0.5200 -0.5874 5313TIP3 H172513 9.227 10.499 11.236 -0.8919 -0.1533 0.9393 5313TIP3 H272514 9.319 10.398 11.302 -1.0412 -1.2701 -0.5038 5314TIP3 OH272515 7.791 2.720 0.793 -0.0278 -0.2332 -0.8382 5314TIP3 H172516 7.790 2.713 0.888 1.1237 -0.4875 -0.8268 5314TIP3 H272517 7.713 2.673 0.764 -0.2955 -0.2995 -0.0329 5315TIP3 OH272518 7.495 4.236 11.166 -0.1361 -0.6311 -0.3346 5315TIP3 H172519 7.588 4.212 11.164 -0.2271 -1.1316 0.9279 5315TIP3 H272520 7.493 4.325 11.130 0.4247 -1.7051 -3.3719 5316TIP3 OH272521 4.936 0.423 13.552 -0.2937 0.1651 0.5042 5316TIP3 H172522 4.898 0.441 13.638 -0.9805 -0.6266 0.3812 5316TIP3 H272523 4.891 0.343 13.523 1.4323 -0.7770 0.3151 5317TIP3 OH272524 9.714 2.223 10.492 -0.4855 -0.2658 0.1315 5317TIP3 H172525 9.781 2.243 10.557 0.5708 -2.8452 -0.0578 5317TIP3 H272526 9.660 2.303 10.488 0.3001 0.5280 3.0181 5318TIP3 OH272527 11.318 7.565 13.372 -0.1948 -0.1017 0.5261 5318TIP3 H172528 11.273 7.486 13.341 1.2338 -0.8965 0.3865 5318TIP3 H272529 11.337 7.615 13.292 0.9843 -0.7802 0.3632 5319TIP3 OH272530 1.576 2.905 10.002 -0.4502 -0.4452 -0.1204 5319TIP3 H172531 1.588 2.976 10.064 0.7701 -0.0893 -0.7342 5319TIP3 H272532 1.517 2.844 10.046 -2.3712 1.4139 0.0114 5320TIP3 OH272533 -0.004 5.398 2.742 0.0672 -0.2124 -0.0063 5320TIP3 H172534 -0.037 5.469 2.688 0.8685 0.4599 0.3685 5320TIP3 H272535 0.085 5.424 2.766 0.1703 -1.0640 0.6173 5321TIP3 OH272536 3.265 3.318 12.268 0.1081 -0.5016 0.4404 5321TIP3 H172537 3.214 3.340 12.346 0.3617 0.0747 0.4456 5321TIP3 H272538 3.199 3.313 12.198 0.1988 2.0981 0.0605 5322TIP3 OH272539 4.175 4.293 1.837 0.2108 0.5678 -0.2876 5322TIP3 H172540 4.149 4.203 1.857 2.3349 -0.4756 -1.8538 5322TIP3 H272541 4.179 4.337 1.923 -0.3949 -0.9504 0.5521 5323TIP3 OH272542 9.713 10.577 8.756 -0.2494 -0.2167 0.0146 5323TIP3 H172543 9.756 10.495 8.781 0.1095 -1.2928 -3.4823 5323TIP3 H272544 9.781 10.644 8.764 0.2169 -0.7441 0.4888 5324TIP3 OH272545 7.686 1.182 10.144 -0.1040 -0.0612 -0.5621 5324TIP3 H172546 7.713 1.252 10.084 -1.1981 0.0724 -0.9156 5324TIP3 H272547 7.767 1.156 10.188 0.1054 2.7262 0.9801 5325TIP3 OH272548 11.333 5.087 9.870 -0.9384 -0.3576 -0.0524 5325TIP3 H172549 11.382 5.007 9.850 0.7256 0.7675 -0.6199 5325TIP3 H272550 11.332 5.092 9.965 -0.4303 -0.6952 -0.0257 5326TIP3 OH272551 5.473 4.885 12.169 0.1438 -0.5313 -0.3246 5326TIP3 H172552 5.404 4.847 12.224 -0.1828 -0.4942 -0.6995 5326TIP3 H272553 5.443 4.975 12.153 0.9218 -0.0975 0.5748 5327TIP3 OH272554 3.198 11.341 2.463 -0.3273 0.0809 -0.4511 5327TIP3 H172555 3.219 11.285 2.538 0.0506 2.6387 1.4598 5327TIP3 H272556 3.258 11.415 2.470 -0.7827 0.7861 -2.9155 5328TIP3 OH272557 11.235 5.123 3.636 -0.0115 0.2198 0.7298 5328TIP3 H172558 11.186 5.061 3.581 -0.0051 -0.3784 1.3901 5328TIP3 H272559 11.258 5.073 3.714 0.2817 0.9668 1.1289 5329TIP3 OH272560 6.983 2.954 12.669 0.7514 0.3172 -0.3201 5329TIP3 H172561 6.993 2.998 12.584 0.8201 0.4184 -0.2591 5329TIP3 H272562 7.028 2.871 12.657 0.6166 0.2589 -0.4367 5330TIP3 OH272563 2.082 3.957 1.757 -0.2427 0.2134 0.1669 5330TIP3 H172564 2.164 3.908 1.762 -0.1326 0.5203 1.9285 5330TIP3 H272565 2.044 3.949 1.845 -2.8296 -1.1291 -0.9426 5331TIP3 OH272566 7.762 6.466 8.684 0.2243 -0.1255 0.0617 5331TIP3 H172567 7.815 6.534 8.724 -1.5912 1.8949 -0.7509 5331TIP3 H272568 7.818 6.428 8.616 1.5616 -0.0887 1.1177 5332TIP3 OH272569 9.494 5.383 11.508 0.0739 0.2705 1.1102 5332TIP3 H172570 9.527 5.435 11.581 0.0868 -0.1097 1.3744 5332TIP3 H272571 9.542 5.417 11.432 1.6584 -0.7584 1.5852 5333TIP3 OH272572 10.145 9.117 2.230 0.3910 -0.6907 -0.0767 5333TIP3 H172573 10.116 9.088 2.316 -0.8222 -0.1251 -0.2730 5333TIP3 H272574 10.089 9.192 2.210 1.7179 0.1680 -0.6876 5334TIP3 OH272575 8.078 4.358 3.020 -0.0722 0.2859 -0.0174 5334TIP3 H172576 8.102 4.369 3.112 0.5785 -0.3956 -0.0953 5334TIP3 H272577 8.125 4.280 2.993 0.5037 1.0280 -1.2014 5335TIP3 OH272578 3.830 4.986 10.127 -0.3510 0.0206 0.0751 5335TIP3 H172579 3.920 4.988 10.158 -1.1211 -0.6963 2.5105 5335TIP3 H272580 3.830 4.920 10.058 0.8203 -0.5275 0.5813 5336TIP3 OH272581 3.635 7.884 11.514 0.2392 0.7518 -0.7008 5336TIP3 H172582 3.705 7.866 11.451 1.1894 1.8058 -0.0046 5336TIP3 H272583 3.566 7.821 11.493 2.2872 -1.9274 0.0291 5337TIP3 OH272584 10.897 8.350 9.042 -0.4604 -0.0253 0.8563 5337TIP3 H172585 10.891 8.263 9.003 1.2644 0.1206 0.2060 5337TIP3 H272586 10.919 8.408 8.970 1.5542 0.4396 1.7704 5338TIP3 OH272587 8.595 3.000 0.644 -0.0683 -0.3273 -0.2970 5338TIP3 H172588 8.528 3.069 0.646 0.0603 -0.2166 0.5438 5338TIP3 H272589 8.576 2.946 0.721 1.8848 0.7522 1.0462 5339TIP3 OH272590 9.359 9.187 12.424 -0.0125 0.4145 1.2875 5339TIP3 H172591 9.354 9.200 12.518 0.8743 1.1356 1.2546 5339TIP3 H272592 9.440 9.232 12.398 -1.1381 1.7767 -0.0641 5340TIP3 OH272593 4.542 6.496 0.958 0.2878 -0.9244 0.4894 5340TIP3 H172594 4.635 6.484 0.943 0.0912 -0.0159 -1.9375 5340TIP3 H272595 4.517 6.423 1.015 2.1554 -2.1275 -0.1383 5341TIP3 OH272596 1.377 9.416 9.123 -0.1079 -0.1883 -0.1642 5341TIP3 H172597 1.397 9.411 9.030 0.1420 -1.3746 -0.0603 5341TIP3 H272598 1.389 9.508 9.145 -0.8541 0.2354 -1.4443 5342TIP3 OH272599 0.398 7.575 10.164 0.5250 -0.0336 -0.3060 5342TIP3 H172600 0.339 7.515 10.118 1.7116 0.6519 -2.9061 5342TIP3 H272601 0.437 7.522 10.233 -1.0185 -1.2664 -0.3300 5343TIP3 OH272602 1.591 1.203 12.626 0.4023 -0.0418 0.0003 5343TIP3 H172603 1.669 1.220 12.680 0.8533 0.4680 -0.7868 5343TIP3 H272604 1.623 1.206 12.536 0.2056 -3.5115 -0.3272 5344TIP3 OH272605 11.359 6.200 10.710 0.6450 0.3148 -0.2830 5344TIP3 H172606 11.286 6.225 10.653 0.5882 -0.2481 -0.4724 5344TIP3 H272607 11.320 6.137 10.771 0.8762 0.3324 -0.1188 5345TIP3 OH272608 2.214 11.439 10.567 -0.3041 0.1270 0.1686 5345TIP3 H172609 2.161 11.370 10.608 -1.1155 1.0164 0.6314 5345TIP3 H272610 2.203 11.515 10.624 -0.6155 1.0843 -1.1376 5346TIP3 OH272611 5.020 10.628 0.068 -0.0326 -0.2097 -0.0419 5346TIP3 H172612 5.052 10.662 -0.015 -0.2444 0.4799 0.1547 5346TIP3 H272613 5.001 10.705 0.121 0.8726 -0.6245 0.9508 5347TIP3 OH272614 9.956 6.070 10.841 0.1853 0.4682 0.0358 5347TIP3 H172615 9.861 6.063 10.856 -0.4291 2.1918 -2.4452 5347TIP3 H272616 9.983 6.144 10.896 0.8647 -1.8910 3.2123 5348TIP3 OH272617 0.449 4.443 11.632 -0.0142 0.3749 -0.4121 5348TIP3 H172618 0.456 4.347 11.639 0.9631 0.5833 2.9880 5348TIP3 H272619 0.517 4.467 11.569 0.2874 -1.1166 -0.6938 5349TIP3 OH272620 0.693 4.543 11.951 -0.1870 -0.4587 0.6535 5349TIP3 H172621 0.718 4.492 12.027 1.6176 -0.6232 0.0031 5349TIP3 H272622 0.665 4.478 11.886 -0.6400 -0.3992 0.7859 5350TIP3 OH272623 2.945 3.758 10.011 0.3333 0.1118 -0.1239 5350TIP3 H172624 2.958 3.751 9.917 -0.0764 -1.3092 -0.0972 5350TIP3 H272625 2.853 3.734 10.024 1.1301 -2.8059 0.8907 5351TIP3 OH272626 8.202 8.657 9.458 0.0489 -0.0972 0.2339 5351TIP3 H172627 8.126 8.599 9.455 0.1789 -0.3314 1.0515 5351TIP3 H272628 8.168 8.742 9.431 -0.0339 -0.6437 -1.4677 5352TIP3 OH272629 0.731 6.084 12.418 -0.1029 0.3190 -0.5346 5352TIP3 H172630 0.811 6.032 12.426 -0.0630 0.3642 -0.6337 5352TIP3 H272631 0.686 6.071 12.501 0.7115 1.4471 0.1280 5353TIP3 OH272632 10.664 5.320 1.923 0.2953 0.2547 -0.2352 5353TIP3 H172633 10.618 5.341 2.005 2.5241 1.5221 0.7637 5353TIP3 H272634 10.670 5.403 1.876 -0.5312 -0.3719 -1.5146 5354TIP3 OH272635 7.027 11.336 13.412 0.0209 0.2435 0.4814 5354TIP3 H172636 7.050 11.409 13.469 1.6823 0.0937 0.0402 5354TIP3 H272637 6.960 11.372 13.353 -0.6524 0.8021 1.5518 5355TIP3 OH272638 7.738 7.270 8.385 0.1197 0.1905 -0.4546 5355TIP3 H172639 7.833 7.268 8.378 0.1599 1.4758 -0.4635 5355TIP3 H272640 7.717 7.203 8.450 1.0277 -0.1027 -0.4526 5356TIP3 OH272641 7.006 7.456 10.264 -0.2618 0.1945 0.2961 5356TIP3 H172642 7.066 7.390 10.230 -0.0564 0.2585 0.5288 5356TIP3 H272643 6.918 7.421 10.247 -0.2188 -1.6238 3.1420 5357TIP3 OH272644 6.215 6.189 2.833 -0.5975 -0.2727 0.1652 5357TIP3 H172645 6.276 6.241 2.885 -1.2445 1.7027 -0.9345 5357TIP3 H272646 6.194 6.115 2.889 3.4990 -1.6280 0.2217 5358TIP3 OH272647 9.048 11.141 9.591 -0.6467 -0.5187 -0.4802 5358TIP3 H172648 9.082 11.133 9.680 -0.2151 -0.6940 -0.6618 5358TIP3 H272649 8.960 11.176 9.603 -0.0329 0.9333 -0.0681 5359TIP3 OH272650 1.840 8.985 12.477 0.2275 -0.2253 0.2962 5359TIP3 H172651 1.897 8.913 12.450 0.9433 1.0563 -1.9391 5359TIP3 H272652 1.895 9.040 12.532 0.6823 0.1673 -0.5278 5360TIP3 OH272653 8.754 11.593 8.387 0.0234 0.5326 0.0230 5360TIP3 H172654 8.797 11.674 8.358 2.2288 -0.7883 -0.6171 5360TIP3 H272655 8.678 11.585 8.329 -0.4328 2.2689 0.3024 5361TIP3 OH272656 9.684 3.535 9.835 0.5725 -0.2587 0.3401 5361TIP3 H172657 9.703 3.607 9.895 -0.6556 -0.1135 0.5922 5361TIP3 H272658 9.686 3.576 9.748 -1.6159 0.4811 0.5695 5362TIP3 OH272659 3.464 2.156 12.248 -0.7965 -0.9081 -0.1800 5362TIP3 H172660 3.424 2.243 12.243 1.8577 0.4163 0.0247 5362TIP3 H272661 3.414 2.103 12.186 -2.3454 0.8003 -0.4720 5363TIP3 OH272662 9.827 6.649 8.057 -0.4653 0.5712 0.3390 5363TIP3 H172663 9.883 6.619 8.129 -0.4710 -1.7237 -0.5353 5363TIP3 H272664 9.888 6.683 7.991 -0.1676 -0.7573 -0.0874 5364TIP3 OH272665 0.147 9.713 9.189 -0.2153 -0.3448 0.4247 5364TIP3 H172666 0.148 9.747 9.099 1.6033 0.9857 0.8841 5364TIP3 H272667 0.142 9.791 9.244 2.0736 -0.8601 1.4849 5365TIP3 OH272668 4.237 7.152 0.782 0.4147 -0.4722 -0.6900 5365TIP3 H172669 4.221 7.076 0.838 -1.5613 -0.6695 -1.4511 5365TIP3 H272670 4.331 7.148 0.763 0.5873 -2.0204 0.2525 5366TIP3 OH272671 4.365 8.594 10.256 0.1071 0.3277 0.4524 5366TIP3 H172672 4.442 8.638 10.292 1.1243 -0.8892 -0.1499 5366TIP3 H272673 4.372 8.504 10.287 -0.8370 0.1007 0.0317 5367TIP3 OH272674 10.011 7.170 10.063 -0.2551 0.2847 -0.2272 5367TIP3 H172675 10.067 7.214 10.127 -0.0536 0.7910 -0.7400 5367TIP3 H272676 9.951 7.117 10.116 1.3934 -1.1328 0.3153 5368TIP3 OH272677 0.581 1.506 11.857 0.2658 -0.2821 0.2201 5368TIP3 H172678 0.527 1.507 11.778 -0.3852 -1.8673 0.5988 5368TIP3 H272679 0.652 1.444 11.837 0.0593 -0.7457 0.8703 5369TIP3 OH272680 0.389 5.938 11.138 -0.0843 0.2709 -0.1195 5369TIP3 H172681 0.310 5.954 11.086 -0.1482 0.1278 -0.0674 5369TIP3 H272682 0.440 5.877 11.084 -1.2614 -1.8442 1.0518 5370TIP3 OH272683 0.279 2.072 10.575 -0.3564 0.4011 -0.4090 5370TIP3 H172684 0.256 1.998 10.519 1.6636 0.3796 -1.2930 5370TIP3 H272685 0.342 2.036 10.638 -1.8327 0.6574 1.3141 5371TIP3 OH272686 0.592 9.172 9.985 -1.0463 -0.2059 -0.3737 5371TIP3 H172687 0.523 9.115 9.950 -1.8900 0.7431 -0.2721 5371TIP3 H272688 0.576 9.174 10.080 -0.3009 -0.7298 -0.2265 5372TIP3 OH272689 2.964 1.730 10.738 0.0241 0.9007 0.4284 5372TIP3 H172690 2.940 1.638 10.724 0.2727 0.5167 2.2648 5372TIP3 H272691 2.904 1.761 10.806 0.1359 2.0112 0.0429 5373TIP3 OH272692 9.957 3.976 11.038 -0.0659 -0.0717 -0.0129 5373TIP3 H172693 10.020 3.992 11.108 0.1093 -1.1654 0.0952 5373TIP3 H272694 10.007 3.987 10.957 -0.4558 2.0039 -0.0275 5374TIP3 OH272695 4.786 3.734 13.135 0.2443 -0.2290 0.2529 5374TIP3 H172696 4.871 3.738 13.091 0.0148 0.1949 -0.1682 5374TIP3 H272697 4.723 3.724 13.064 -0.0116 -1.2543 0.6153 5375TIP3 OH272698 10.427 2.145 10.303 -0.5538 0.2483 -0.1061 5375TIP3 H172699 10.446 2.104 10.388 0.0513 -1.4673 -1.0281 5375TIP3 H272700 10.428 2.239 10.322 -0.0866 -0.0752 1.7165 5376TIP3 OH272701 11.489 2.180 11.595 0.1303 0.0539 -0.0901 5376TIP3 H172702 11.535 2.263 11.577 0.8274 -0.4669 -0.7893 5376TIP3 H272703 11.448 2.193 11.680 -0.3084 1.3575 -0.4678 5377TIP3 OH272704 11.485 2.938 10.542 -0.0102 0.3430 0.0328 5377TIP3 H172705 11.524 2.851 10.544 -0.2700 0.2231 1.6618 5377TIP3 H272706 11.559 2.998 10.548 0.2064 0.2703 -1.6256 5378TIP3 OH272707 8.398 1.157 11.879 0.1066 -0.4085 0.0660 5378TIP3 H172708 8.401 1.068 11.913 1.3359 -0.8880 -1.2167 5378TIP3 H272709 8.482 1.196 11.905 -1.2624 1.1757 2.5385 5379TIP3 OH272710 8.282 10.809 0.669 0.7153 -0.5558 -0.0438 5379TIP3 H172711 8.249 10.846 0.587 -1.9977 1.0492 1.6104 5379TIP3 H272712 8.208 10.761 0.705 1.8275 -1.1853 1.4920 5380TIP3 OH272713 1.837 4.063 10.434 0.5201 -0.0960 0.2719 5380TIP3 H172714 1.849 4.143 10.384 -0.1458 -0.1457 0.0186 5380TIP3 H272715 1.881 4.079 10.517 2.9690 -0.5614 -0.8590 5381TIP3 OH272716 4.055 1.465 13.310 0.0107 0.2835 0.5124 5381TIP3 H172717 4.011 1.385 13.281 -0.0178 1.2172 -2.3756 5381TIP3 H272718 3.985 1.530 13.315 0.6131 1.3714 -2.5433 5382TIP3 OH272719 7.915 6.254 9.454 -0.3326 0.2132 -0.2632 5382TIP3 H172720 7.853 6.188 9.426 -0.5801 -0.0526 0.8425 5382TIP3 H272721 7.990 6.244 9.395 0.8851 -3.0266 1.5438 5383TIP3 OH272722 8.088 2.666 0.414 -0.1327 0.5873 0.3670 5383TIP3 H172723 8.151 2.596 0.398 1.3529 1.0278 3.4632 5383TIP3 H272724 8.131 2.745 0.379 -0.1887 0.4778 0.0520 5384TIP3 OH272725 7.204 0.897 10.831 0.0304 0.5653 0.3237 5384TIP3 H172726 7.295 0.882 10.858 0.4336 0.4658 -1.0054 5384TIP3 H272727 7.161 0.929 10.910 0.6915 -1.4009 1.5751 5385TIP3 OH272728 11.506 11.249 11.158 0.3269 0.0343 0.2357 5385TIP3 H172729 11.514 11.213 11.069 3.1522 2.5268 -0.7032 5385TIP3 H272730 11.454 11.329 11.146 0.9657 0.5328 0.7314 5386TIP3 OH272731 3.899 2.254 12.566 -0.2329 -0.1006 0.0731 5386TIP3 H172732 3.960 2.208 12.623 2.0771 2.7160 0.1062 5386TIP3 H272733 3.838 2.298 12.625 -0.3837 -0.4611 0.1844 5387TIP3 OH272734 7.804 5.732 9.958 0.0789 0.2924 0.0536 5387TIP3 H172735 7.732 5.680 9.921 -0.8653 2.3587 -1.1798 5387TIP3 H272736 7.796 5.817 9.915 2.8357 0.8285 0.4434 5388TIP3 OH272737 11.415 9.084 9.197 -0.3056 -0.2140 0.8339 5388TIP3 H172738 11.475 9.043 9.260 2.0760 0.9708 -0.5046 5388TIP3 H272739 11.390 9.167 9.237 0.1713 -0.0434 0.7887 5389TIP3 OH272740 10.682 7.084 10.032 -0.0869 0.1637 0.1091 5389TIP3 H172741 10.687 7.007 10.088 -2.2394 0.3285 0.6468 5389TIP3 H272742 10.769 7.123 10.035 0.2883 -0.7290 2.0764 5390TIP3 OH272743 7.671 7.347 0.440 0.5466 -0.9542 0.0213 5390TIP3 H172744 7.671 7.252 0.431 3.1683 -1.0620 0.4445 5390TIP3 H272745 7.625 7.379 0.362 -0.0456 -2.5326 -0.3048 5391TIP3 OH272746 7.472 7.117 10.954 0.4294 0.7274 0.0742 5391TIP3 H172747 7.526 7.082 11.024 1.0781 1.6717 0.0679 5391TIP3 H272748 7.430 7.194 10.993 0.5532 1.0768 -0.4703 5392TIP3 OH272749 2.346 3.477 9.734 -0.2728 0.0731 -0.4829 5392TIP3 H172750 2.378 3.530 9.661 0.5097 -0.5983 -0.6334 5392TIP3 H272751 2.417 3.416 9.754 0.2300 1.3272 1.9680 5393TIP3 OH272752 7.799 4.315 9.141 -0.2312 -0.3858 -0.9653 5393TIP3 H172753 7.767 4.373 9.072 0.8001 -0.7625 -1.7891 5393TIP3 H272754 7.881 4.356 9.171 0.1460 -1.0455 -1.0785 5394TIP3 OH272755 7.304 4.746 10.024 -0.0183 -0.7018 0.4406 5394TIP3 H172756 7.213 4.775 10.034 0.1551 -0.4268 1.3587 5394TIP3 H272757 7.324 4.761 9.932 0.5254 3.5291 1.0716 5395TIP3 OH272758 8.211 6.714 9.820 1.1079 0.0616 -0.2242 5395TIP3 H172759 8.164 6.767 9.883 1.7056 1.7224 -1.1164 5395TIP3 H272760 8.176 6.626 9.832 -1.1840 0.9516 0.1128 5396TIP3 OH272761 7.269 6.132 11.160 0.1619 -0.0560 0.1909 5396TIP3 H172762 7.260 6.107 11.068 1.6957 -2.0331 0.5154 5396TIP3 H272763 7.364 6.136 11.175 -0.0622 0.3494 1.6802 5397TIP3 OH272764 8.003 4.853 9.455 -0.1286 0.1986 0.1673 5397TIP3 H172765 8.091 4.874 9.423 0.4158 0.5173 1.7555 5397TIP3 H272766 7.968 4.937 9.485 -1.2188 0.1702 -0.9802 5398TIP3 OH272767 9.349 6.571 0.321 -0.1840 0.2557 0.3479 5398TIP3 H172768 9.422 6.550 0.378 0.7901 -3.9486 -2.0211 5398TIP3 H272769 9.389 6.606 0.241 -0.5070 -2.2973 -1.0669 5399TIP3 OH272770 0.436 10.834 10.743 -0.0083 -0.1954 -0.5170 5399TIP3 H172771 0.434 10.928 10.758 -0.6881 0.0959 -2.1611 5399TIP3 H272772 0.512 10.820 10.687 -0.7001 -0.4062 -1.4317 5400TIP3 OH272773 10.156 5.931 8.691 -0.1900 0.4038 -0.2888 5400TIP3 H172774 10.141 5.869 8.762 1.2401 0.7632 0.3586 5400TIP3 H272775 10.109 5.894 8.616 -0.5338 -0.7121 0.4558 5401TIP3 OH272776 8.424 7.661 11.457 -0.3402 0.0741 -0.2141 5401TIP3 H172777 8.352 7.658 11.520 0.1609 2.9867 0.6449 5401TIP3 H272778 8.384 7.694 11.377 0.0396 2.1626 0.4035 5402TIP3 OH272779 10.872 6.417 4.375 0.1554 0.3511 -0.0881 5402TIP3 H172780 10.862 6.351 4.307 0.5030 1.6727 -1.4623 5402TIP3 H272781 10.867 6.501 4.329 -1.6166 1.3533 1.7639 5403TIP3 OH272782 2.431 7.586 1.035 -0.3999 0.8879 0.4433 5403TIP3 H172783 2.460 7.626 1.117 2.0472 2.6807 -1.1362 5403TIP3 H272784 2.386 7.657 0.989 0.9423 0.8906 -0.9603 5404TIP3 OH272785 3.441 5.975 4.174 0.5751 -0.7074 0.4317 5404TIP3 H172786 3.410 5.918 4.104 -1.0159 1.6205 -0.9168 5404TIP3 H272787 3.536 5.978 4.162 0.2714 0.5971 -2.5409 5405TIP3 OH272788 5.075 4.755 2.750 0.0664 0.1037 -0.3062 5405TIP3 H172789 4.988 4.742 2.712 -0.0678 0.3604 -0.0921 5405TIP3 H272790 5.107 4.666 2.767 -0.1193 0.0068 -0.4603 5406TIP3 OH272791 4.231 4.959 0.824 -0.2572 0.3999 -0.2752 5406TIP3 H172792 4.295 4.991 0.761 1.9297 -2.3600 0.3338 5406TIP3 H272793 4.263 4.990 0.908 -0.7953 0.5788 -0.1355 5407TIP3 OH272794 4.872 7.152 10.583 0.2995 -0.7495 -0.2210 5407TIP3 H172795 4.849 7.168 10.675 -0.2821 -1.1314 -0.3019 5407TIP3 H272796 4.919 7.068 10.584 0.7265 -0.5167 -0.2117 5408TIP3 OH272797 10.755 7.829 8.335 0.2906 -0.2429 0.2761 5408TIP3 H172798 10.690 7.884 8.291 -1.8672 -0.7051 2.6546 5408TIP3 H272799 10.764 7.752 8.278 -1.2522 -0.1737 -0.0894 5409TIP3 OH272800 10.523 6.875 12.367 0.0128 0.9153 0.0171 5409TIP3 H172801 10.446 6.901 12.318 -0.4745 -1.1847 -0.4232 5409TIP3 H272802 10.489 6.842 12.450 0.3451 -0.5593 -0.4023 5410TIP3 OH272803 7.094 10.528 10.567 -0.2584 0.2040 -0.4757 5410TIP3 H172804 7.137 10.599 10.614 0.5487 -0.5280 -0.0921 5410TIP3 H272805 7.067 10.466 10.635 0.0276 -0.3852 -0.8916 5411TIP3 OH272806 0.504 8.624 8.938 0.3974 0.2098 0.1303 5411TIP3 H172807 0.460 8.552 8.892 -1.8923 1.7922 -0.3080 5411TIP3 H272808 0.557 8.580 9.005 -1.7985 -1.8802 0.6575 5412TIP3 OH272809 11.234 9.733 12.491 0.2627 0.4337 -0.1461 5412TIP3 H172810 11.262 9.711 12.402 1.6111 1.8796 -0.1188 5412TIP3 H272811 11.142 9.706 12.495 0.6163 -1.0927 -1.4559 5413TIP3 OH272812 7.001 5.000 8.296 0.1799 0.2573 -0.3241 5413TIP3 H172813 7.021 5.058 8.369 0.7749 -0.6600 0.2588 5413TIP3 H272814 6.981 5.060 8.223 -1.7179 1.2103 0.8813 5414TIP3 OH272815 3.255 0.597 10.290 0.1160 -0.7885 0.4357 5414TIP3 H172816 3.253 0.505 10.316 0.3395 -1.0952 -0.6010 5414TIP3 H272817 3.175 0.610 10.238 0.3823 -0.5540 0.0771 5415TIP3 OH272818 8.185 10.928 1.926 -0.1015 0.0660 -0.7348 5415TIP3 H172819 8.138 10.867 1.983 1.0941 -0.2072 0.0170 5415TIP3 H272820 8.133 11.008 1.928 -0.0722 0.0829 0.8144 5416TIP3 OH272821 8.527 6.673 8.460 0.6356 0.1030 0.1085 5416TIP3 H172822 8.435 6.695 8.477 0.3651 -0.3820 -0.6813 5416TIP3 H272823 8.523 6.590 8.413 1.5007 -0.0836 0.3624 5417TIP3 OH272824 10.164 8.965 8.617 -0.0602 -0.1051 -0.4142 5417TIP3 H172825 10.139 8.885 8.569 -0.6537 0.2335 -0.6844 5417TIP3 H272826 10.214 9.016 8.554 -0.0686 -0.0590 -0.3832 5418TIP3 OH272827 7.496 0.117 8.315 -1.0535 -0.4680 0.2876 5418TIP3 H172828 7.556 0.045 8.336 0.9233 1.1125 0.2648 5418TIP3 H272829 7.493 0.119 8.220 -0.3050 0.1145 0.2747 5419TIP3 OH272830 10.913 10.880 11.878 0.0401 -0.3668 0.2863 5419TIP3 H172831 10.830 10.912 11.913 1.0326 1.0184 1.4973 5419TIP3 H272832 10.911 10.902 11.785 -0.9125 -0.2916 0.3177 5420TIP3 OH272833 8.382 10.171 8.822 -0.5392 0.6157 0.1472 5420TIP3 H172834 8.459 10.205 8.868 -0.6214 0.5675 0.3209 5420TIP3 H272835 8.352 10.097 8.875 -0.1758 0.0721 -0.3982 5421TIP3 OH272836 3.906 0.201 9.829 0.3007 -0.3474 0.1577 5421TIP3 H172837 3.934 0.148 9.904 -0.3883 0.1058 0.7450 5421TIP3 H272838 3.822 0.165 9.803 -1.4367 1.9721 2.1683 5422TIP3 OH272839 9.834 4.570 11.051 0.1651 -0.2360 -0.2465 5422TIP3 H172840 9.821 4.480 11.082 1.4046 -0.0906 0.8056 5422TIP3 H272841 9.790 4.624 11.117 -1.5302 -0.0698 -1.4502 5423TIP3 OH272842 10.067 3.637 2.233 0.4121 0.1598 0.2097 5423TIP3 H172843 10.018 3.649 2.152 0.2788 0.7163 0.3679 5423TIP3 H272844 10.102 3.548 2.228 -0.7643 -0.3164 0.1656 5424TIP3 OH272845 10.315 5.318 2.968 -0.2505 -0.2359 -0.1797 5424TIP3 H172846 10.388 5.281 3.018 -0.2810 -0.8942 -0.6088 5424TIP3 H272847 10.260 5.243 2.947 -0.7239 0.1705 -0.3978 5425TIP3 OH272848 5.994 8.773 9.605 0.3995 0.0614 0.2899 5425TIP3 H172849 6.063 8.805 9.546 0.3708 -0.3575 0.0226 5425TIP3 H272850 5.918 8.829 9.585 1.0718 1.5019 1.6305 5426TIP3 OH272851 0.059 11.493 11.874 -0.0501 0.2499 0.4124 5426TIP3 H172852 0.055 11.589 11.880 -0.4237 0.2010 0.9965 5426TIP3 H272853 0.150 11.474 11.852 0.2465 0.6992 1.1964 5427TIP3 OH272854 11.080 3.679 8.900 -0.5272 0.1297 -0.3681 5427TIP3 H172855 11.030 3.703 8.978 0.0395 -0.0565 0.0527 5427TIP3 H272856 11.053 3.589 8.881 2.6896 -1.6305 2.3639 5428TIP3 OH272857 8.198 6.440 9.786 -0.4155 0.4976 0.1891 5428TIP3 H172858 8.182 6.347 9.776 -2.3986 0.9074 -1.0051 5428TIP3 H272859 8.261 6.462 9.718 -1.2295 0.3136 -0.6346 5429TIP3 OH272860 10.716 2.518 10.044 -0.0611 0.9079 0.0461 5429TIP3 H172861 10.653 2.501 9.974 -0.6235 -0.7151 0.8846 5429TIP3 H272862 10.721 2.435 10.092 2.4185 1.1358 0.2682 5430TIP3 OH272863 6.641 7.854 11.579 0.1904 0.1440 0.1135 5430TIP3 H172864 6.706 7.904 11.530 -0.4259 -0.6585 -1.6181 5430TIP3 H272865 6.557 7.888 11.549 -0.2439 -1.7465 -1.0145 5431TIP3 OH272866 2.951 2.943 1.053 -0.5926 -0.0160 -0.7886 5431TIP3 H172867 2.986 3.011 0.995 1.6457 -1.2850 -1.0450 5431TIP3 H272868 2.885 2.897 1.000 0.3599 -0.2145 -1.8279 5432TIP3 OH272869 8.653 2.733 0.255 -0.2754 -1.1219 -0.2603 5432TIP3 H172870 8.739 2.757 0.289 -0.9166 0.2695 0.4809 5432TIP3 H272871 8.600 2.713 0.332 -1.3222 0.6099 -0.4537 5433TIP3 OH272872 0.399 5.529 11.189 0.1412 -0.0627 0.0868 5433TIP3 H172873 0.492 5.532 11.215 -0.0330 -1.8721 1.0732 5433TIP3 H272874 0.352 5.516 11.271 -0.8540 -0.7681 -0.5835 5434TIP3 OH272875 10.740 1.085 9.837 -0.0308 -0.1745 -0.1633 5434TIP3 H172876 10.664 1.062 9.891 -0.2117 -0.1811 -0.4173 5434TIP3 H272877 10.798 1.133 9.896 -1.6566 2.7196 -0.7375 5435TIP3 OH272878 7.126 9.108 10.793 0.2281 -0.5064 -0.3377 5435TIP3 H172879 7.064 9.049 10.837 -0.3306 0.1654 -0.2091 5435TIP3 H272880 7.081 9.192 10.790 1.6500 0.3367 0.9069 5436TIP3 OH272881 5.327 4.808 11.924 -0.1257 0.2956 0.2259 5436TIP3 H172882 5.391 4.826 11.993 0.1258 -2.2724 0.7569 5436TIP3 H272883 5.380 4.801 11.844 -0.1759 1.3243 0.0886 5437TIP3 OH272884 10.332 10.022 12.189 -0.3425 -0.3447 -0.5575 5437TIP3 H172885 10.386 9.948 12.162 -0.1280 -0.8688 1.1788 5437TIP3 H272886 10.369 10.097 12.142 0.5030 -1.0521 -1.0576 5438TIP3 OH272887 5.092 9.259 9.134 -0.0711 0.4066 0.3556 5438TIP3 H172888 5.125 9.213 9.057 0.2482 0.9691 0.1564 5438TIP3 H272889 5.084 9.350 9.106 -1.9802 0.2693 0.3213 5439TIP3 OH272890 11.506 7.263 9.076 -0.1230 -0.2160 -0.0559 5439TIP3 H172891 11.473 7.352 9.088 0.0926 0.0825 -1.4998 5439TIP3 H272892 11.600 7.270 9.095 -0.2299 -0.2983 0.5249 5440TIP3 OH272893 10.049 3.979 12.676 0.3104 -0.8666 0.4199 5440TIP3 H172894 10.052 4.048 12.742 0.6833 0.0781 -0.5644 5440TIP3 H272895 10.135 3.938 12.680 1.2203 0.7564 -1.0727 5441TIP3 OH272896 7.357 3.507 9.762 0.2179 0.0576 0.0143 5441TIP3 H172897 7.331 3.458 9.685 0.2658 -0.6592 0.4489 5441TIP3 H272898 7.277 3.548 9.793 0.3635 1.1254 -0.9452 5442TIP3 OH272899 2.673 3.831 3.813 -0.4153 -0.0325 0.0887 5442TIP3 H172900 2.702 3.922 3.812 -3.0269 0.8930 0.5391 5442TIP3 H272901 2.734 3.786 3.871 1.4844 1.1869 -0.8817 5443TIP3 OH272902 2.315 2.151 10.587 -0.9627 0.5397 -0.5850 5443TIP3 H172903 2.267 2.117 10.663 -2.4217 0.3508 -1.5327 5443TIP3 H272904 2.305 2.246 10.593 1.0626 0.7118 0.7701 5444TIP3 OH272905 9.285 4.971 10.389 -0.3367 -0.3607 -0.0498 5444TIP3 H172906 9.209 4.964 10.331 -1.4773 0.4068 1.2829 5444TIP3 H272907 9.315 5.061 10.377 1.0166 -0.9329 -1.2924 5445TIP3 OH272908 8.642 5.194 11.804 0.6668 0.4387 0.2191 5445TIP3 H172909 8.628 5.193 11.899 1.3354 -0.8191 0.3198 5445TIP3 H272910 8.588 5.123 11.770 1.0552 0.3599 -0.2515 5446TIP3 OH272911 5.408 10.369 1.331 0.1855 0.5744 -0.9742 5446TIP3 H172912 5.499 10.366 1.359 0.2863 0.3172 -1.3169 5446TIP3 H272913 5.384 10.277 1.319 -0.6783 0.5006 0.8752 5447TIP3 OH272914 7.012 1.269 13.551 -0.8585 0.6105 0.3381 5447TIP3 H172915 7.035 1.360 13.569 0.2352 0.2915 0.6275 5447TIP3 H272916 6.985 1.234 13.636 0.8460 0.0803 0.6857 5448TIP3 OH272917 0.841 11.234 8.356 0.6089 0.9123 -0.6585 5448TIP3 H172918 0.863 11.155 8.406 -1.8387 0.0133 -0.8482 5448TIP3 H272919 0.860 11.211 8.266 -0.3624 0.3894 -0.7466 5449TIP3 OH272920 1.330 7.725 11.045 -0.3147 -0.2042 0.0486 5449TIP3 H172921 1.413 7.681 11.023 -0.1264 -0.1929 0.7293 5449TIP3 H272922 1.266 7.654 11.051 -0.3443 -0.2196 -0.4114 5450TIP3 OH272923 8.252 10.882 2.828 0.5634 0.0199 0.1597 5450TIP3 H172924 8.312 10.831 2.773 0.2308 -1.2306 0.9133 5450TIP3 H272925 8.188 10.918 2.767 -0.0657 -1.7155 -0.2645 5451TIP3 OH272926 10.367 8.236 9.614 0.3489 0.7383 -0.1393 5451TIP3 H172927 10.416 8.296 9.559 0.2145 1.2670 0.3157 5451TIP3 H272928 10.423 8.159 9.621 1.3372 1.5092 0.7498 5452TIP3 OH272929 0.423 1.667 8.625 -0.2475 0.4676 0.2570 5452TIP3 H172930 0.331 1.642 8.636 -0.1266 0.2322 0.7777 5452TIP3 H272931 0.424 1.719 8.545 -1.2661 2.5163 1.4768 5453TIP3 OH272932 3.864 4.717 11.184 -0.5334 -0.2013 0.5777 5453TIP3 H172933 3.917 4.646 11.221 1.3948 0.4060 -0.8536 5453TIP3 H272934 3.860 4.782 11.254 1.3715 0.0809 0.4783 5454TIP3 OH272935 11.396 5.461 11.408 -0.6724 -0.1226 -0.3573 5454TIP3 H172936 11.480 5.483 11.367 -0.3373 1.3703 1.0451 5454TIP3 H272937 11.387 5.524 11.479 -1.8683 -1.7557 1.0158 5455TIP3 OH272938 11.315 7.327 11.620 0.4140 0.2874 -0.2608 5455TIP3 H172939 11.258 7.259 11.584 0.3081 0.4433 -0.3875 5455TIP3 H272940 11.296 7.328 11.714 1.9085 -1.3062 0.1130 5456TIP3 OH272941 10.052 10.792 11.028 -0.5017 0.1146 0.2697 5456TIP3 H172942 10.088 10.735 11.097 -0.7717 -1.6961 -1.0132 5456TIP3 H272943 10.122 10.797 10.963 -0.4938 1.2769 0.3569 5457TIP3 OH272944 7.232 8.148 10.437 -0.6155 -0.1037 0.1041 5457TIP3 H172945 7.174 8.110 10.502 -3.4362 2.9584 -0.3584 5457TIP3 H272946 7.218 8.095 10.358 -4.1449 1.3332 -0.4309 5458TIP3 OH272947 3.360 6.989 12.261 -0.3856 0.1632 -0.2832 5458TIP3 H172948 3.314 6.905 12.260 0.8176 -0.5056 -0.8312 5458TIP3 H272949 3.441 6.972 12.309 -0.4271 1.1783 0.1658 5459TIP3 OH272950 8.303 8.714 9.760 -0.0213 0.2749 -0.7105 5459TIP3 H172951 8.259 8.670 9.687 -0.5090 -0.6439 0.1172 5459TIP3 H272952 8.272 8.804 9.756 -0.9249 -0.0373 -0.9619 5460TIP3 OH272953 5.531 5.265 10.394 -0.1017 -0.0800 -0.1654 5460TIP3 H172954 5.446 5.260 10.437 0.0029 0.2339 0.0873 5460TIP3 H272955 5.589 5.214 10.450 -0.1923 -0.5797 -0.5202 5461TIP3 OH272956 10.653 3.518 11.050 -0.4396 -0.4412 -0.4417 5461TIP3 H172957 10.712 3.587 11.081 -0.3348 -0.9877 0.6168 5461TIP3 H272958 10.695 3.486 10.970 0.8819 -1.0208 0.4465 5462TIP3 OH272959 10.114 6.274 10.548 0.3452 -0.6926 -0.0160 5462TIP3 H172960 10.090 6.319 10.629 2.1754 1.2312 -0.4371 5462TIP3 H272961 10.040 6.289 10.490 1.3480 3.2324 -0.5910 5463TIP3 OH272962 2.367 6.698 10.086 0.2185 0.2731 0.4235 5463TIP3 H172963 2.458 6.686 10.058 0.5886 -0.5443 1.8518 5463TIP3 H272964 2.360 6.792 10.105 0.7899 0.3294 0.3658 5464TIP3 OH272965 7.386 9.955 11.289 0.2705 -0.7496 0.1639 5464TIP3 H172966 7.316 9.891 11.299 1.6079 -1.9886 2.3716 5464TIP3 H272967 7.357 10.031 11.340 -0.2143 -0.5914 -0.3484 5465TIP3 OH272968 10.429 7.130 10.517 0.2939 -0.1150 -0.4708 5465TIP3 H172969 10.452 7.137 10.425 -0.4282 -1.0808 -0.7286 5465TIP3 H272970 10.507 7.162 10.563 0.8928 -0.2177 -1.3914 5466TIP3 OH272971 9.252 1.947 12.908 -0.4395 -0.1340 -0.1922 5466TIP3 H172972 9.345 1.968 12.913 -0.0912 -1.4833 -0.5297 5466TIP3 H272973 9.235 1.896 12.988 -0.9652 0.3817 0.0286 5467TIP3 OH272974 10.393 4.336 13.101 0.4879 0.1596 0.0408 5467TIP3 H172975 10.310 4.360 13.058 0.4857 -0.0229 -0.0553 5467TIP3 H272976 10.368 4.315 13.191 0.4340 0.1434 0.0225 5468TIP3 OH272977 7.527 8.899 10.649 -0.7351 0.9007 0.3774 5468TIP3 H172978 7.608 8.872 10.605 -2.0883 0.4834 -1.9915 5468TIP3 H272979 7.557 8.943 10.729 1.8306 1.0059 -0.5608 5469TIP3 OH272980 2.449 3.819 13.431 0.4340 -0.0666 -0.7750 5469TIP3 H172981 2.465 3.780 13.345 -3.8377 -1.8556 -1.0077 5469TIP3 H272982 2.404 3.901 13.412 -0.5997 -0.5089 -0.3317 5470TIP3 OH272983 8.592 8.348 2.830 0.0891 -0.3658 0.1717 5470TIP3 H172984 8.600 8.283 2.900 1.0711 -0.2497 0.1769 5470TIP3 H272985 8.579 8.296 2.751 -1.3756 -0.4908 0.4595 5471TIP3 OH272986 10.082 3.166 10.337 -0.0097 -0.0278 -0.1360 5471TIP3 H172987 10.115 3.230 10.400 -1.1394 0.9594 -0.5083 5471TIP3 H272988 10.079 3.084 10.386 2.2675 -0.0314 0.1090 5472TIP3 OH272989 8.565 4.257 13.576 0.5163 0.3313 -0.3510 5472TIP3 H172990 8.503 4.254 13.504 1.5949 1.4803 -1.3831 5472TIP3 H272991 8.557 4.345 13.612 0.4824 -0.0064 0.5015 5473TIP3 OH272992 1.737 10.796 11.755 0.0589 0.1974 0.4877 5473TIP3 H172993 1.800 10.781 11.827 1.7005 3.0934 -0.1448 5473TIP3 H272994 1.674 10.858 11.792 -2.5074 -2.5128 1.0401 5474TIP3 OH272995 3.387 4.145 13.038 -0.8540 -0.6103 -0.1127 5474TIP3 H172996 3.432 4.117 13.118 -2.2414 0.4863 1.1101 5474TIP3 H272997 3.444 4.211 13.000 -0.5594 -0.5546 0.4161 5475TIP3 OH272998 4.564 4.641 9.625 0.4093 0.2593 0.2755 5475TIP3 H172999 4.552 4.590 9.705 -0.0770 -0.2760 -0.1234 5475TIP3 H273000 4.475 4.667 9.601 0.1213 -2.1892 -1.7402 5476TIP3 OH273001 10.457 8.892 0.309 0.5202 0.3422 0.4340 5476TIP3 H173002 10.440 8.805 0.345 0.0369 0.1479 -0.2366 5476TIP3 H273003 10.549 8.888 0.280 0.0167 -0.5601 -1.1902 5477TIP3 OH273004 2.327 9.817 0.558 0.7054 -0.6004 -0.0610 5477TIP3 H173005 2.409 9.768 0.567 0.3930 -1.2498 -0.6617 5477TIP3 H273006 2.343 9.899 0.607 1.2750 -1.2359 0.8629 5478TIP3 OH273007 7.442 2.141 10.658 0.5487 0.1143 0.8200 5478TIP3 H173008 7.473 2.106 10.574 -0.6834 1.3714 -0.1988 5478TIP3 H273009 7.474 2.231 10.659 -2.8073 1.4941 -0.2806 5479TIP3 OH273010 8.379 3.403 10.775 -0.1004 0.5119 0.0348 5479TIP3 H173011 8.413 3.487 10.806 -0.5233 0.5778 0.3402 5479TIP3 H273012 8.313 3.379 10.840 -0.4741 0.2877 -0.4180 5480TIP3 OH273013 0.525 7.709 11.357 0.6678 0.0162 -0.0021 5480TIP3 H173014 0.486 7.663 11.431 0.5024 0.6555 0.3202 5480TIP3 H273015 0.459 7.705 11.288 -1.3622 3.5906 1.4500 5481TIP3 OH273016 4.021 7.654 0.784 -0.4259 0.4536 0.5689 5481TIP3 H173017 4.048 7.581 0.840 -1.6120 -0.6697 -0.2870 5481TIP3 H273018 3.956 7.617 0.724 0.2032 1.8088 -1.0353 5482TIP3 OH273019 7.667 3.535 12.017 -0.5819 0.5335 0.0882 5482TIP3 H173020 7.671 3.630 12.001 -0.0486 0.2677 -1.5495 5482TIP3 H273021 7.658 3.528 12.112 1.1870 2.2039 0.4552 5483TIP3 OH273022 8.809 5.326 13.169 -0.5056 0.1670 -0.5695 5483TIP3 H173023 8.777 5.333 13.259 -0.5954 -2.4309 -0.3205 5483TIP3 H273024 8.742 5.368 13.116 -0.4970 1.6518 0.5363 5484TIP3 OH273025 5.305 7.411 2.343 0.3884 -0.7881 0.4373 5484TIP3 H173026 5.212 7.419 2.365 -0.0518 0.9628 -1.8130 5484TIP3 H273027 5.332 7.328 2.385 -1.7646 -0.6217 2.3581 5485TIP3 OH273028 5.953 2.206 1.492 -0.4814 -0.3022 -0.2104 5485TIP3 H173029 5.958 2.300 1.505 -1.0064 -0.3515 0.4008 5485TIP3 H273030 6.035 2.183 1.448 0.2566 0.2411 0.8456 5486TIP3 OH273031 9.860 5.023 13.079 0.4740 -0.0773 0.4411 5486TIP3 H173032 9.849 5.063 13.165 -0.1433 -0.0160 0.3374 5486TIP3 H273033 9.955 5.023 13.064 0.5449 0.4349 0.8708 5487TIP3 OH273034 0.129 8.944 11.836 -0.5754 -0.4720 -0.2889 5487TIP3 H173035 0.121 8.937 11.741 -2.2173 -2.5709 -0.0694 5487TIP3 H273036 0.193 8.877 11.859 -0.4161 -0.1797 0.1194 5488TIP3 OH273037 5.977 4.830 13.188 -0.5073 0.5347 -0.0726 5488TIP3 H173038 5.949 4.870 13.270 1.3397 1.8606 -0.0075 5488TIP3 H273039 6.028 4.754 13.214 -0.6148 0.4800 -0.0217 5489TIP3 OH273040 11.582 2.920 11.256 -0.0925 -0.3983 -0.0675 5489TIP3 H173041 11.561 2.838 11.300 -0.9436 -1.6900 -2.6395 5489TIP3 H273042 11.616 2.893 11.170 2.0470 1.9201 -0.0734 5490TIP3 OH273043 5.623 4.186 11.334 0.1787 0.4274 -0.1057 5490TIP3 H173044 5.569 4.263 11.315 0.2696 0.7330 0.8510 5490TIP3 H273045 5.574 4.137 11.400 -0.1744 -0.6787 -1.1506 5491TIP3 OH273046 11.488 6.342 12.226 -0.8412 0.6399 -0.3808 5491TIP3 H173047 11.552 6.306 12.288 -1.9889 -0.3456 0.2777 5491TIP3 H273048 11.534 6.342 12.142 0.3863 0.9898 0.2564 5492TIP3 OH273049 1.130 8.255 11.116 -0.4645 -0.2398 0.1570 5492TIP3 H173050 1.199 8.231 11.177 -0.5471 0.9806 0.7574 5492TIP3 H273051 1.148 8.204 11.037 0.1669 -1.1511 0.8722 5493TIP3 OH273052 7.095 5.996 3.035 -0.0694 -0.0296 0.2411 5493TIP3 H173053 7.167 5.934 3.034 0.2432 0.2820 1.5475 5493TIP3 H273054 7.105 6.046 2.954 -0.4112 -1.7335 -0.8988 5494TIP3 OH273055 8.850 4.375 10.908 0.3476 -0.1496 -0.0111 5494TIP3 H173056 8.871 4.332 10.825 0.0606 -2.5181 1.0555 5494TIP3 H273057 8.765 4.416 10.893 -0.0679 -1.2247 -0.6882 5495TIP3 OH273058 7.195 11.182 0.621 -0.5164 0.0528 -0.6006 5495TIP3 H173059 7.258 11.111 0.609 0.3054 0.9024 -1.5066 5495TIP3 H273060 7.115 11.149 0.580 -0.7704 -1.1364 0.7810 5496TIP3 OH273061 8.532 0.153 11.956 -0.8145 0.1742 0.0613 5496TIP3 H173062 8.450 0.143 11.908 0.2120 -0.6079 -1.6363 5496TIP3 H273063 8.522 0.095 12.032 -2.7527 1.9985 1.2760 5497TIP3 OH273064 9.059 8.592 10.616 0.6438 0.0725 0.2818 5497TIP3 H173065 9.148 8.583 10.650 -0.1068 -1.7422 1.9036 5497TIP3 H273066 9.021 8.663 10.667 0.7766 0.0517 0.4092 5498TIP3 OH273067 7.797 2.119 9.775 0.0970 -0.6019 -0.4060 5498TIP3 H173068 7.803 2.042 9.832 -0.5285 -0.9626 -0.8148 5498TIP3 H273069 7.796 2.083 9.686 -2.7190 -0.3159 -0.5549 5499TIP3 OH273070 9.050 3.049 10.501 0.7107 -0.0633 0.3147 5499TIP3 H173071 8.985 3.114 10.473 1.0564 0.3744 0.5224 5499TIP3 H273072 9.123 3.101 10.536 1.7785 -0.5011 -1.1759 5500TIP3 OH273073 3.792 6.959 10.030 -0.2439 -0.2250 0.0844 5500TIP3 H173074 3.762 7.048 10.047 -0.4056 -0.2943 0.1659 5500TIP3 H273075 3.886 6.961 10.049 -0.5133 -0.4443 1.5835 5501TIP3 OH273076 11.498 6.900 11.082 0.1329 0.3620 -0.0181 5501TIP3 H173077 11.513 6.914 10.989 -1.3175 3.5285 0.0847 5501TIP3 H273078 11.585 6.899 11.121 0.8456 -2.2624 -1.4131 5502TIP3 OH273079 2.813 5.730 0.742 0.3970 0.8874 0.3316 5502TIP3 H173080 2.737 5.719 0.799 0.0046 0.0912 -0.3149 5502TIP3 H273081 2.879 5.671 0.779 -0.3347 -0.7359 -0.7955 5503TIP3 OH273082 2.270 3.991 1.308 -0.5387 -0.4789 -0.2446 5503TIP3 H173083 2.234 3.911 1.345 -0.6409 -0.6442 -0.6889 5503TIP3 H273084 2.207 4.017 1.240 -1.1227 0.6358 0.6902 5504TIP3 OH273085 7.710 7.217 1.541 0.3886 -0.3456 0.3631 5504TIP3 H173086 7.699 7.159 1.466 2.4663 -1.1018 0.5581 5504TIP3 H273087 7.650 7.290 1.525 -0.2239 -1.1731 -1.3138 5505TIP3 OH273088 10.168 5.746 8.905 -0.5983 -0.1690 -0.1481 5505TIP3 H173089 10.260 5.754 8.927 -0.4906 0.7784 -0.8405 5505TIP3 H273090 10.158 5.657 8.873 -0.0196 -0.4133 0.3352 5506TIP3 OH273091 4.669 7.792 11.840 -0.1456 0.0557 0.8151 5506TIP3 H173092 4.648 7.865 11.781 -1.7443 -0.0097 1.2484 5506TIP3 H273093 4.717 7.730 11.786 -0.9187 0.3408 -0.2210 5507TIP3 OH273094 7.626 1.928 9.531 0.4536 0.2867 -0.1486 5507TIP3 H173095 7.567 1.901 9.602 0.7388 0.6121 0.2177 5507TIP3 H273096 7.582 1.899 9.451 0.4416 -0.6941 0.1909 5508TIP3 OH273097 10.245 0.563 11.712 -0.0848 0.5570 0.0054 5508TIP3 H173098 10.336 0.557 11.740 -0.0553 -0.4157 -0.2643 5508TIP3 H273099 10.195 0.575 11.792 0.2058 0.2883 0.2245 5509TIP3 OH273100 7.647 10.155 10.867 -0.3912 0.1063 0.5011 5509TIP3 H173101 7.667 10.062 10.860 -1.1365 -0.1074 1.1132 5509TIP3 H273102 7.560 10.159 10.907 0.3787 1.0953 2.1854 5510TIP3 OH273103 5.377 5.022 0.247 0.2287 0.4188 0.3030 5510TIP3 H173104 5.387 5.086 0.177 0.1462 -0.1500 -0.2320 5510TIP3 H273105 5.401 5.071 0.327 2.3272 0.5433 -0.3219 5511TIP3 OH273106 1.498 5.558 5.004 -0.1384 0.5816 -0.3414 5511TIP3 H173107 1.461 5.613 4.935 -0.8890 0.3964 -0.0911 5511TIP3 H273108 1.555 5.617 5.054 0.1560 0.7943 -0.9196 5512TIP3 OH273109 8.032 6.773 10.034 -0.5255 0.6502 0.6857 5512TIP3 H173110 8.044 6.728 10.118 2.2879 1.1886 0.6656 5512TIP3 H273111 8.016 6.864 10.058 1.0097 0.9441 0.6740 5513TIP3 OH273112 10.009 9.192 8.434 -0.5351 -0.3109 -0.2624 5513TIP3 H173113 9.930 9.239 8.406 0.0195 -0.1184 -1.5791 5513TIP3 H273114 10.043 9.245 8.506 -1.2770 -0.0543 -0.0911 5514TIP3 OH273115 7.636 8.872 8.958 0.0772 -0.1130 -0.4096 5514TIP3 H173116 7.673 8.802 8.904 1.8591 0.4205 0.0207 5514TIP3 H273117 7.673 8.952 8.920 -2.4749 0.7001 -1.3298 5515TIP3 OH273118 8.936 7.431 1.931 0.3963 -0.2479 -0.6919 5515TIP3 H173119 8.946 7.484 1.852 0.8469 1.7364 0.6284 5515TIP3 H273120 8.854 7.462 1.970 1.0193 -0.0140 0.4594 5516TIP3 OH273121 10.307 8.006 11.125 -0.2999 -0.3479 0.3635 5516TIP3 H173122 10.319 7.942 11.195 -0.2133 0.5103 1.1695 5516TIP3 H273123 10.251 8.073 11.164 -1.4797 -0.5692 -0.8920 5517TIP3 OH273124 9.373 4.734 1.745 0.6783 -0.0290 -0.6744 5517TIP3 H173125 9.420 4.721 1.827 0.4289 0.6070 -0.4198 5517TIP3 H273126 9.406 4.817 1.711 -0.1491 0.3545 -0.5612 5518TIP3 OH273127 6.565 7.486 11.118 0.0718 0.0778 0.1136 5518TIP3 H173128 6.531 7.478 11.207 -1.5052 1.0680 -0.3693 5518TIP3 H273129 6.611 7.570 11.117 1.9715 -0.8788 0.5282 5519TIP3 OH273130 1.524 8.311 9.795 0.2035 0.0779 0.0012 5519TIP3 H173131 1.496 8.295 9.705 -0.7889 0.1895 0.2809 5519TIP3 H273132 1.501 8.402 9.812 0.9224 0.2273 0.1796 5520TIP3 OH273133 11.347 5.509 8.412 0.3831 -0.0060 0.4809 5520TIP3 H173134 11.302 5.577 8.463 1.0236 0.7657 0.0421 5520TIP3 H273135 11.306 5.513 8.326 -0.9895 -1.5995 1.0080 5521TIP3 OH273136 8.218 7.847 8.870 -0.2215 -0.0191 0.3715 5521TIP3 H173137 8.237 7.784 8.941 1.2807 0.0671 0.0948 5521TIP3 H273138 8.287 7.831 8.806 -0.8229 0.7737 -0.4961 5522TIP3 OH273139 2.196 5.658 2.007 -0.7023 0.2176 -0.6158 5522TIP3 H173140 2.282 5.653 2.047 -0.5557 2.7157 -0.4453 5522TIP3 H273141 2.147 5.719 2.063 -3.2110 -2.3444 0.2621 5523TIP3 OH273142 1.683 9.065 11.146 0.3307 0.3717 0.1536 5523TIP3 H173143 1.653 9.055 11.056 -0.8876 1.5826 0.3889 5523TIP3 H273144 1.725 8.981 11.167 -1.4391 -0.8143 -0.7702 5524TIP3 OH273145 9.389 9.167 0.511 0.0382 -0.0893 0.5950 5524TIP3 H173146 9.460 9.162 0.576 0.8467 -2.6499 -0.3785 5524TIP3 H273147 9.433 9.197 0.431 -0.8938 2.7251 1.0070 5525TIP3 OH273148 7.700 4.445 11.099 0.4839 0.2599 0.1592 5525TIP3 H173149 7.748 4.528 11.098 1.9212 -0.5452 0.9658 5525TIP3 H273150 7.764 4.379 11.073 -0.2787 -0.7910 0.8799 5526TIP3 OH273151 0.138 1.960 1.471 -0.4054 -0.7393 0.3351 5526TIP3 H173152 0.133 1.865 1.458 -0.8840 -0.7076 0.2400 5526TIP3 H273153 0.198 1.972 1.544 -0.4014 -1.1198 0.3956 5527TIP3 OH273154 1.745 6.656 11.231 0.1191 -0.6813 -0.3276 5527TIP3 H173155 1.835 6.622 11.233 -0.1605 -1.6052 -1.9333 5527TIP3 H273156 1.754 6.751 11.234 1.1892 -0.7481 -1.0571 5528TIP3 OH273157 4.288 10.142 10.270 1.1331 -0.2705 -0.1515 5528TIP3 H173158 4.273 10.120 10.362 2.3410 -0.0153 0.1144 5528TIP3 H273159 4.202 10.129 10.229 1.1322 -2.9817 0.4763 5529TIP3 OH273160 9.689 7.467 9.312 -0.2615 -0.5666 -0.6790 5529TIP3 H173161 9.671 7.377 9.341 0.1836 -0.4539 -0.0283 5529TIP3 H273162 9.646 7.474 9.227 -1.7996 -0.8669 0.0192 5530TIP3 OH273163 4.605 2.611 11.732 0.1132 -0.1115 -0.0316 5530TIP3 H173164 4.616 2.547 11.662 -2.0155 -2.4260 1.5978 5530TIP3 H273165 4.648 2.571 11.808 1.1570 1.7131 0.4125 5531TIP3 OH273166 0.225 6.905 12.596 0.0081 0.1960 -0.4588 5531TIP3 H173167 0.213 6.814 12.569 -1.8889 0.2728 0.0386 5531TIP3 H273168 0.190 6.956 12.523 0.3915 0.5313 -0.4110 5532TIP3 OH273169 11.300 0.539 0.252 -0.0984 0.1386 -0.0922 5532TIP3 H173170 11.303 0.625 0.294 0.5966 0.7900 -1.4153 5532TIP3 H273171 11.370 0.489 0.295 0.5616 0.7722 -0.4030 5533TIP3 OH273172 4.398 5.665 8.870 0.3504 -0.3073 -0.2002 5533TIP3 H173173 4.306 5.643 8.883 0.4032 -1.3684 -1.4789 5533TIP3 H273174 4.446 5.597 8.917 0.4915 -2.0308 -2.7059 5534TIP3 OH273175 11.372 3.606 9.142 -0.2759 0.1868 -0.1816 5534TIP3 H173176 11.404 3.696 9.150 -1.7162 0.7587 -0.5052 5534TIP3 H273177 11.365 3.576 9.232 -0.1394 0.5329 -0.0500 5535TIP3 OH273178 0.918 10.255 11.356 0.3529 0.5119 0.3438 5535TIP3 H173179 0.919 10.160 11.365 2.6577 0.0850 -2.7610 5535TIP3 H273180 0.932 10.288 11.445 2.2156 -2.1619 1.1658 5536TIP3 OH273181 5.054 7.147 9.523 -0.2445 0.0773 -0.0713 5536TIP3 H173182 5.071 7.078 9.588 -1.0893 0.3372 0.4410 5536TIP3 H273183 5.110 7.124 9.449 2.1525 0.7705 1.4311 5537TIP3 OH273184 0.554 0.187 11.515 0.1472 0.1169 -0.1397 5537TIP3 H173185 0.518 0.143 11.438 -3.2260 1.2130 0.6525 5537TIP3 H273186 0.649 0.185 11.501 0.0512 -4.1699 -1.8050 5538TIP3 OH273187 1.755 2.412 12.482 -0.2140 -0.2144 -0.4231 5538TIP3 H173188 1.777 2.481 12.545 1.7025 -1.1400 -0.0285 5538TIP3 H273189 1.660 2.420 12.471 0.0123 3.1090 -1.1324 5539TIP3 OH273190 10.374 11.633 10.448 0.2320 0.5145 0.2786 5539TIP3 H173191 10.371 11.542 10.416 -0.6749 0.3878 0.7214 5539TIP3 H273192 10.466 11.645 10.474 0.7635 0.2766 -1.3465 5540TIP3 OH273193 8.853 4.317 9.890 -0.7102 -0.2620 0.4843 5540TIP3 H173194 8.874 4.230 9.857 0.6103 0.4096 -0.5242 5540TIP3 H273195 8.921 4.374 9.854 -1.9289 1.3102 0.5528 5541TIP3 OH273196 8.045 5.193 11.277 0.2849 -0.3088 0.2978 5541TIP3 H173197 8.094 5.223 11.201 0.1483 1.3584 0.8341 5541TIP3 H273198 7.955 5.216 11.259 0.3880 1.1316 1.3960 5542TIP3 OH273199 0.407 4.693 10.074 0.6431 0.1669 -0.0170 5542TIP3 H173200 0.482 4.752 10.064 -0.6429 2.0661 1.0440 5542TIP3 H273201 0.392 4.690 10.169 -0.0395 -0.9645 -0.1450 5543TIP3 OH273202 0.170 1.525 13.528 0.3980 -0.3804 -0.0542 5543TIP3 H173203 0.152 1.527 13.434 -0.4299 -0.5877 0.0906 5543TIP3 H273204 0.213 1.608 13.547 0.6655 -0.3868 -0.6360 5544TIP3 OH273205 3.106 7.983 9.324 0.3306 0.7289 -0.0402 5544TIP3 H173206 3.122 7.905 9.271 -0.9894 0.6344 -0.3446 5544TIP3 H273207 3.126 8.056 9.266 -0.6926 0.6229 -0.5515 5545TIP3 OH273208 0.301 1.861 2.337 0.1899 0.4443 0.3489 5545TIP3 H173209 0.267 1.811 2.262 -1.2892 0.9028 0.6770 5545TIP3 H273210 0.314 1.949 2.304 0.7381 0.3631 0.3290 5546TIP3 OH273211 10.811 4.271 10.153 -0.1387 -0.5112 0.4578 5546TIP3 H173212 10.817 4.275 10.058 -2.3008 -0.2175 0.2747 5546TIP3 H273213 10.782 4.182 10.171 -2.9969 0.3268 0.5124 5547TIP3 OH273214 1.582 6.450 9.469 0.3256 -0.8631 0.1392 5547TIP3 H173215 1.489 6.430 9.474 0.1797 0.1376 2.0642 5547TIP3 H273216 1.586 6.528 9.414 -0.1867 0.1279 1.4515 5548TIP3 OH273217 1.875 2.699 13.397 -0.0231 -0.1968 -0.2883 5548TIP3 H173218 1.866 2.752 13.477 -1.1385 1.3002 -1.3427 5548TIP3 H273219 1.789 2.658 13.386 0.5551 -1.5342 0.0133 5549TIP3 OH273220 6.869 5.687 9.543 -0.3366 0.3405 -0.0576 5549TIP3 H173221 6.922 5.753 9.498 -1.6763 0.3883 -1.6478 5549TIP3 H273222 6.859 5.617 9.479 1.3479 -1.6410 1.7102 5550TIP3 OH273223 0.601 8.471 12.640 -0.3866 0.0562 0.2476 5550TIP3 H173224 0.528 8.529 12.616 -1.0863 -0.0692 1.9020 5550TIP3 H273225 0.558 8.395 12.679 0.5964 0.8118 3.0483 5551TIP3 OH273226 0.537 2.686 11.452 -1.0250 0.4719 -0.2419 5551TIP3 H173227 0.452 2.649 11.472 -0.7773 -0.5913 -1.0922 5551TIP3 H273228 0.597 2.644 11.513 -0.7170 -0.6912 -1.3183 5552TIP3 OH273229 0.337 4.518 11.961 0.0942 -0.2308 -0.6969 5552TIP3 H173230 0.350 4.425 11.976 1.4702 -0.0643 -0.7283 5552TIP3 H273231 0.398 4.561 12.022 -0.1325 0.6266 -1.0544 5553TIP3 OH273232 11.272 7.732 9.161 0.0318 -0.5431 0.0869 5553TIP3 H173233 11.310 7.820 9.152 -0.1121 -0.4081 0.7767 5553TIP3 H273234 11.312 7.682 9.090 0.8548 -0.1797 0.2855 5554TIP3 OH273235 7.879 4.795 12.169 -0.8418 -0.3715 -0.3104 5554TIP3 H173236 7.787 4.821 12.160 -0.3773 0.9293 -2.1453 5554TIP3 H273237 7.921 4.872 12.207 -0.0125 0.3467 -2.5373 5555TIP3 OH273238 7.593 0.981 3.551 0.1853 -0.5631 -0.5229 5555TIP3 H173239 7.533 0.977 3.476 -0.7788 1.5934 0.0491 5555TIP3 H273240 7.554 0.923 3.616 -1.3193 0.7479 -0.1912 5556TIP3 OH273241 3.749 10.792 1.466 0.3376 -0.2911 0.3989 5556TIP3 H173242 3.801 10.715 1.447 -0.0731 -0.3920 -0.3484 5556TIP3 H273243 3.774 10.855 1.398 0.7559 0.2814 1.0703 5557TIP3 OH273244 10.509 7.848 11.962 -0.1684 -0.1804 -0.4034 5557TIP3 H173245 10.449 7.908 11.919 0.8773 0.6586 -0.7504 5557TIP3 H273246 10.565 7.904 12.016 0.1606 -0.9520 0.0795 5558TIP3 OH273247 10.152 4.080 4.169 0.7665 0.0478 -0.4300 5558TIP3 H173248 10.106 4.161 4.144 -0.3893 -0.3719 0.2658 5558TIP3 H273249 10.212 4.107 4.238 1.1820 0.4966 -0.9476 5559TIP3 OH273250 10.591 4.046 10.719 0.3656 -0.1899 -1.0080 5559TIP3 H173251 10.574 3.992 10.642 -0.7721 0.5346 -1.2847 5559TIP3 H273252 10.505 4.079 10.745 0.5054 -1.5401 1.4275 5560TIP3 OH273253 9.696 3.540 12.791 1.4580 0.4148 0.0030 5560TIP3 H173254 9.689 3.533 12.887 0.6987 0.9059 -0.0086 5560TIP3 H273255 9.719 3.451 12.763 1.7897 0.2887 0.6511 5561TIP3 OH273256 8.851 3.526 10.686 0.3430 0.2275 -0.0912 5561TIP3 H173257 8.899 3.606 10.664 0.4129 0.5881 1.2709 5561TIP3 H273258 8.792 3.512 10.612 -1.3080 2.8244 0.5933 5562TIP3 OH273259 2.377 0.646 12.498 -0.0211 -0.8314 -0.8118 5562TIP3 H173260 2.344 0.559 12.478 -1.1012 -0.4675 -0.7334 5562TIP3 H273261 2.385 0.648 12.593 0.0645 -0.8758 -0.8192 5563TIP3 OH273262 10.392 7.436 0.105 0.1621 -0.1027 -0.2755 5563TIP3 H173263 10.431 7.488 0.035 -1.3453 0.5293 -0.6820 5563TIP3 H273264 10.410 7.487 0.185 0.4160 0.0218 -0.4094 5564TIP3 OH273265 11.560 8.316 2.676 0.2559 0.4247 0.0751 5564TIP3 H173266 11.492 8.376 2.705 0.6595 1.2545 -0.6435 5564TIP3 H273267 11.621 8.311 2.750 1.7757 3.2515 -0.8228 5565TIP3 OH273268 10.379 4.779 11.365 0.2748 0.4744 0.2004 5565TIP3 H173269 10.454 4.809 11.314 0.6625 -0.2826 0.3151 5565TIP3 H273270 10.353 4.856 11.416 0.3196 1.0389 -0.5965 5566TIP3 OH273271 11.155 9.071 10.739 -0.2160 0.2376 0.7672 5566TIP3 H173272 11.247 9.086 10.759 -0.2370 0.2773 0.8325 5566TIP3 H273273 11.145 8.976 10.740 0.1131 0.1697 -0.5029 5567TIP3 OH273274 6.992 1.263 1.114 0.1534 -0.0061 0.2431 5567TIP3 H173275 7.050 1.206 1.065 -0.6883 -1.0377 0.4263 5567TIP3 H273276 6.961 1.327 1.050 -0.1593 -0.7352 -0.3435 5568TIP3 OH273277 7.211 1.235 11.666 0.0478 -0.7325 -0.3520 5568TIP3 H173278 7.284 1.178 11.643 0.6310 -0.2302 0.2078 5568TIP3 H273279 7.200 1.293 11.590 0.5211 -0.5190 -0.2575 5569TIP3 OH273280 10.774 1.675 9.458 0.1854 -0.2302 -0.0292 5569TIP3 H173281 10.858 1.659 9.415 1.1863 0.6516 1.5247 5569TIP3 H273282 10.766 1.771 9.461 -0.7724 -0.3008 0.0416 5570TIP3 OH273283 2.002 2.753 10.174 -0.0360 -0.6933 -0.0178 5570TIP3 H173284 1.943 2.776 10.102 -1.0246 -0.6272 0.7971 5570TIP3 H273285 2.055 2.832 10.188 0.3219 -0.7803 -0.8025 5571TIP3 OH273286 11.522 1.083 12.741 -0.0432 -0.3305 -0.0022 5571TIP3 H173287 11.546 1.175 12.748 -2.2448 0.4117 -1.3597 5571TIP3 H273288 11.542 1.046 12.827 0.0289 1.6035 0.8546 5572TIP3 OH273289 2.400 4.687 3.512 -0.1553 0.2232 0.1579 5572TIP3 H173290 2.336 4.663 3.579 -0.4387 -1.4598 -0.6835 5572TIP3 H273291 2.417 4.606 3.464 -2.9593 1.9430 -4.4154 5573TIP3 OH273292 2.199 5.868 8.811 0.1772 -0.0336 0.3693 5573TIP3 H173293 2.244 5.806 8.753 -0.7911 -1.2323 0.8581 5573TIP3 H273294 2.253 5.869 8.890 0.0225 -0.5271 0.4878 5574TIP3 OH273295 9.574 1.487 0.693 -0.9813 0.1577 0.2027 5574TIP3 H173296 9.569 1.474 0.788 0.4080 1.1779 0.4492 5574TIP3 H273297 9.664 1.515 0.678 -0.4823 -2.1684 -1.7078 5575TIP3 OH273298 2.401 2.961 9.710 0.3557 -0.2253 0.1699 5575TIP3 H173299 2.336 2.986 9.775 -0.3757 -2.3310 0.3155 5575TIP3 H273300 2.426 3.044 9.668 -1.1004 0.8431 1.3118 5576TIP3 OH273301 8.744 0.668 10.486 0.1230 0.4414 0.2211 5576TIP3 H173302 8.757 0.763 10.487 -1.0738 0.6281 1.6959 5576TIP3 H273303 8.696 0.650 10.567 0.6168 -1.4738 0.1283 5577TIP3 OH273304 2.296 9.554 0.815 -0.1491 0.0488 -0.2344 5577TIP3 H173305 2.311 9.479 0.873 -0.3098 -0.1899 -0.4973 5577TIP3 H273306 2.242 9.614 0.867 -0.1425 -0.0811 -0.0756 5578TIP3 OH273307 0.049 7.696 11.960 0.2123 0.4299 0.0952 5578TIP3 H173308 0.113 7.635 11.995 2.0192 1.6352 -0.9039 5578TIP3 H273309 -0.036 7.653 11.971 1.0494 -0.7722 2.4663 5579TIP3 OH273310 3.114 2.315 9.205 0.6906 -0.9243 0.1190 5579TIP3 H173311 3.024 2.342 9.223 1.1194 0.1668 0.7651 5579TIP3 H273312 3.106 2.233 9.155 -0.6864 0.0452 -1.3531 5580TIP3 OH273313 10.445 4.687 2.461 0.2971 0.1451 0.4591 5580TIP3 H173314 10.403 4.716 2.542 -0.5817 -0.8282 0.3697 5580TIP3 H273315 10.506 4.618 2.490 1.6712 1.3429 0.5507 5581TIP3 OH273316 3.610 7.256 11.365 -0.3543 -0.5609 0.4611 5581TIP3 H173317 3.563 7.213 11.436 -0.4219 -0.7605 0.2967 5581TIP3 H273318 3.607 7.194 11.292 0.9287 -0.9605 0.7180 5582TIP3 OH273319 4.587 10.374 9.211 0.2765 0.4603 -0.1760 5582TIP3 H173320 4.629 10.345 9.129 0.8632 -0.9152 0.5729 5582TIP3 H273321 4.495 10.383 9.188 0.5641 0.9954 -1.2151 5583TIP3 OH273322 10.945 8.154 10.231 0.0323 -0.3555 0.1014 5583TIP3 H173323 10.991 8.214 10.290 -0.9582 -0.3050 0.8505 5583TIP3 H273324 10.949 8.196 10.145 2.2446 -0.8378 -0.0920 5584TIP3 OH273325 6.446 5.813 2.436 0.2509 -0.7840 0.4146 5584TIP3 H173326 6.362 5.770 2.450 0.5859 -2.1239 -1.3390 5584TIP3 H273327 6.439 5.896 2.483 -2.3708 -0.4621 -0.4008 5585TIP3 OH273328 2.117 11.119 1.246 0.1340 0.2376 0.1647 5585TIP3 H173329 2.045 11.173 1.216 0.1639 1.1090 1.5536 5585TIP3 H273330 2.149 11.163 1.325 2.3297 -0.0023 -0.5208 5586TIP3 OH273331 5.341 8.458 10.808 0.4206 0.7485 0.0972 5586TIP3 H173332 5.333 8.552 10.824 2.6619 0.9195 0.6177 5586TIP3 H273333 5.393 8.452 10.728 -0.1285 -0.0661 -0.2041 5587TIP3 OH273334 3.735 5.363 13.095 -0.2891 0.2942 0.4573 5587TIP3 H173335 3.824 5.334 13.077 -1.1104 -0.5905 -2.9319 5587TIP3 H273336 3.724 5.442 13.043 -1.5026 0.3491 0.7553 5588TIP3 OH273337 5.694 0.872 8.798 0.1539 0.1691 0.3228 5588TIP3 H173338 5.731 0.935 8.859 -0.8941 1.5122 -0.3672 5588TIP3 H273339 5.731 0.895 8.713 2.2026 -2.1632 0.4742 5589TIP3 OH273340 1.804 8.384 11.603 -0.0341 -0.0554 0.1226 5589TIP3 H173341 1.868 8.380 11.532 0.4460 0.4392 0.5165 5589TIP3 H273342 1.724 8.417 11.562 -0.4930 -2.0265 -0.6729 5590TIP3 OH273343 0.281 7.907 0.035 -0.5401 -0.2025 -0.3621 5590TIP3 H173344 0.294 7.984 0.091 1.2454 -0.9034 0.2496 5590TIP3 H273345 0.238 7.843 0.092 -1.3484 0.0494 -0.6625 5591TIP3 OH273346 4.780 8.838 10.886 0.0377 0.6505 1.1012 5591TIP3 H173347 4.696 8.829 10.841 -0.2130 1.1644 1.4665 5591TIP3 H273348 4.827 8.757 10.865 -0.7852 0.0849 1.3844 5592TIP3 OH273349 5.443 1.366 1.806 0.2857 -0.4203 -0.4152 5592TIP3 H173350 5.454 1.408 1.892 -0.8083 1.2235 -1.0298 5592TIP3 H273351 5.525 1.383 1.760 0.0847 0.5376 -0.4330 5593TIP3 OH273352 4.510 8.020 12.830 -0.2416 -0.1752 0.9591 5593TIP3 H173353 4.459 8.037 12.750 -0.4105 -0.0809 1.0853 5593TIP3 H273354 4.453 8.051 12.901 0.9389 2.1527 0.9731 5594TIP3 OH273355 10.586 3.172 1.358 0.0875 0.7219 -0.4242 5594TIP3 H173356 10.519 3.177 1.289 -1.5830 -0.9194 0.9735 5594TIP3 H273357 10.668 3.187 1.312 -0.9043 -0.7921 -2.9113 5595TIP3 OH273358 8.897 4.381 10.396 1.0115 0.0974 0.4598 5595TIP3 H173359 8.905 4.466 10.440 -2.4826 0.0444 1.5353 5595TIP3 H273360 8.836 4.397 10.324 0.1667 -1.4970 0.7814 5596TIP3 OH273361 0.324 8.727 1.058 -0.4903 0.1054 -0.0246 5596TIP3 H173362 0.301 8.820 1.071 1.9657 0.6134 1.3214 5596TIP3 H273363 0.299 8.709 0.967 -2.2578 1.6620 0.0746 5597TIP3 OH273364 10.769 9.141 9.565 -0.1274 -0.2636 0.2911 5597TIP3 H173365 10.815 9.058 9.575 0.1090 -0.0236 1.3243 5597TIP3 H273366 10.826 9.193 9.508 0.8070 -0.0522 1.3678 5598TIP3 OH273367 0.339 10.415 13.576 -0.0377 0.1457 -0.2878 5598TIP3 H173368 0.283 10.453 13.509 -0.6031 -0.3277 -0.0943 5598TIP3 H273369 0.291 10.428 13.658 -0.9579 -2.2393 -0.3699 5599TIP3 OH273370 1.050 5.598 9.476 0.0334 -0.3822 0.3326 5599TIP3 H173371 0.977 5.627 9.532 -0.1142 -2.3479 1.2401 5599TIP3 H273372 1.074 5.513 9.511 -0.0661 -1.7500 -2.6673 5600TIP3 OH273373 8.725 7.041 10.862 -0.0792 -0.1717 0.5018 5600TIP3 H173374 8.660 7.036 10.932 -0.8331 0.4587 -0.1420 5600TIP3 H273375 8.805 7.071 10.906 -0.2992 -0.6592 1.2466 5601TIP3 OH273376 3.676 7.012 0.551 0.3144 -0.1660 0.5174 5601TIP3 H173377 3.690 6.953 0.477 -0.5381 -0.8221 0.8699 5601TIP3 H273378 3.601 6.976 0.597 0.1412 0.8671 1.0795 5602TIP3 OH273379 4.876 2.008 11.228 -0.4889 0.6088 0.4490 5602TIP3 H173380 4.882 2.038 11.319 0.7226 -1.1994 1.0255 5602TIP3 H273381 4.965 2.014 11.194 0.4076 -4.0128 1.3040 5603TIP3 OH273382 5.637 8.921 11.020 -0.3103 0.0867 -0.2910 5603TIP3 H173383 5.691 9.000 11.017 -1.2128 0.6934 -1.9009 5603TIP3 H273384 5.547 8.954 11.027 -0.5393 -0.9059 4.2873 5604TIP3 OH273385 4.298 4.462 9.180 0.2035 -0.7754 0.2590 5604TIP3 H173386 4.269 4.379 9.143 1.7550 -1.9423 1.5588 5604TIP3 H273387 4.343 4.506 9.108 0.9395 -1.8671 0.0417 5605TIP3 OH273388 7.753 10.009 3.199 -0.5569 -0.2758 -0.4268 5605TIP3 H173389 7.746 9.933 3.257 -0.3215 0.1240 0.1306 5605TIP3 H273390 7.734 10.084 3.256 -0.0434 0.1425 -0.8058 5606TIP3 OH273391 10.793 8.278 10.513 0.5559 -0.3922 -0.0868 5606TIP3 H173392 10.713 8.237 10.479 0.8282 -0.0124 -1.2389 5606TIP3 H273393 10.816 8.343 10.447 -0.5613 2.5966 2.2652 5607TIP3 OH273394 2.023 1.308 9.556 -0.5621 -0.2194 0.0975 5607TIP3 H173395 2.085 1.380 9.564 -1.6426 1.4052 -3.6548 5607TIP3 H273396 1.937 1.350 9.549 -1.3461 -1.8769 -1.1490 5608TIP3 OH273397 5.612 7.047 10.032 0.0605 0.4116 0.4489 5608TIP3 H173398 5.653 7.074 9.950 -1.4186 -0.0791 -0.4970 5608TIP3 H273399 5.595 7.129 10.078 -0.7792 0.8595 -0.5982 5609TIP3 OH273400 5.307 3.641 12.786 0.1684 0.3849 0.2063 5609TIP3 H173401 5.386 3.592 12.767 0.0978 -1.1672 3.2846 5609TIP3 H273402 5.236 3.586 12.752 0.3015 1.3395 -1.7293 5610TIP3 OH273403 11.084 0.523 1.571 -0.2239 -0.0119 -0.3529 5610TIP3 H173404 11.037 0.550 1.493 -1.2008 1.4927 0.7078 5610TIP3 H273405 11.077 0.427 1.572 -1.0217 0.0187 -1.5741 5611TIP3 OH273406 9.125 8.335 10.741 -0.5818 -0.6723 -0.4607 5611TIP3 H173407 9.089 8.322 10.829 0.0709 0.0544 -0.0841 5611TIP3 H273408 9.056 8.384 10.695 0.7308 2.8333 0.9553 5612TIP3 OH273409 10.227 6.438 9.154 0.6851 -0.1932 -0.3780 5612TIP3 H173410 10.206 6.468 9.242 -1.2466 0.4081 -0.9961 5612TIP3 H273411 10.205 6.345 9.153 -3.1027 0.5503 -1.2134 5613TIP3 OH273412 5.668 3.597 13.329 0.3598 0.0574 0.7748 5613TIP3 H173413 5.574 3.583 13.316 0.2516 1.4090 -0.1006 5613TIP3 H273414 5.673 3.678 13.379 1.0638 0.1358 0.5822 5614TIP3 OH273415 4.032 10.951 11.003 -0.3579 0.1132 -0.1621 5614TIP3 H173416 3.977 10.873 10.994 0.6724 -1.1500 2.9679 5614TIP3 H273417 3.970 11.021 11.023 -1.0539 -0.8712 1.3218 5615TIP3 OH273418 9.598 8.058 10.179 -0.0779 -0.7762 -0.7479 5615TIP3 H173419 9.572 8.079 10.269 -1.1244 -1.7341 -0.7983 5615TIP3 H273420 9.529 8.097 10.125 1.9950 2.3355 -1.4171 5616TIP3 OH273421 7.771 6.269 10.703 0.6144 -0.5535 0.1822 5616TIP3 H173422 7.831 6.295 10.773 -1.5732 -1.5853 2.5978 5616TIP3 H273423 7.737 6.352 10.668 3.0278 0.0309 -1.0016 5617TIP3 OH273424 5.707 6.989 0.080 -0.1720 -0.2217 0.4928 5617TIP3 H173425 5.791 6.980 0.125 -0.1479 -0.4913 0.3931 5617TIP3 H273426 5.642 6.985 0.150 -0.1070 -0.1186 0.5596 5618TIP3 OH273427 2.127 0.638 9.238 -0.2717 0.2698 0.2311 5618TIP3 H173428 2.073 0.656 9.315 -0.6794 1.2944 -0.2929 5618TIP3 H273429 2.102 0.549 9.212 0.3035 -0.3383 1.6219 5619TIP3 OH273430 4.782 1.933 0.366 -0.2006 -0.5445 0.1413 5619TIP3 H173431 4.795 1.900 0.454 -1.2156 -1.1840 0.0683 5619TIP3 H273432 4.837 2.012 0.361 0.8255 -1.1928 0.9179 5620TIP3 OH273433 10.359 6.727 13.074 0.0739 0.0514 -0.3176 5620TIP3 H173434 10.279 6.691 13.034 -0.9054 -0.0782 1.6065 5620TIP3 H273435 10.339 6.819 13.090 -0.1988 -0.2335 1.2174 5621TIP3 OH273436 10.621 9.412 0.459 -0.0166 0.1665 0.0103 5621TIP3 H173437 10.546 9.423 0.518 -0.4357 -2.7497 0.1783 5621TIP3 H273438 10.661 9.329 0.486 1.5751 0.2370 -1.9023 5622TIP3 OH273439 10.648 9.381 11.225 0.3693 0.0019 0.5880 5622TIP3 H173440 10.592 9.453 11.254 0.4461 -0.1612 1.1564 5622TIP3 H273441 10.671 9.334 11.305 -0.2064 -1.0373 0.1681 5623TIP3 OH273442 10.961 7.506 10.369 -0.0110 -0.2049 0.3926 5623TIP3 H173443 11.031 7.571 10.376 0.2011 -0.4365 0.4300 5623TIP3 H273444 10.903 7.524 10.443 -0.0538 0.0623 0.2930 5624TIP3 OH273445 7.496 2.351 11.548 -0.4352 0.4063 -0.2273 5624TIP3 H173446 7.425 2.401 11.588 -1.9780 -1.4398 -0.5080 5624TIP3 H273447 7.465 2.260 11.548 2.0818 -0.5537 -0.0482 5625TIP3 OH273448 11.443 11.229 12.141 -0.9067 0.2436 0.2596 5625TIP3 H173449 11.382 11.201 12.073 0.8454 -2.7282 -0.2369 5625TIP3 H273450 11.508 11.281 12.094 -1.7358 1.4587 0.4015 5626TIP3 OH273451 0.484 4.917 11.860 0.7456 -0.5091 0.1741 5626TIP3 H173452 0.395 4.883 11.866 0.9729 -1.0447 0.6544 5626TIP3 H273453 0.508 4.905 11.768 1.3006 -2.9789 0.5728 5627TIP3 OH273454 5.753 3.638 13.060 0.0680 0.5636 -0.0924 5627TIP3 H173455 5.755 3.554 13.014 -2.4278 1.0018 -1.1233 5627TIP3 H273456 5.712 3.618 13.144 2.5798 0.1885 1.1286 5628TIP3 OH273457 8.005 2.260 2.204 -0.1678 0.2621 -0.4224 5628TIP3 H173458 7.997 2.348 2.241 -1.4874 0.0798 -0.2236 5628TIP3 H273459 8.030 2.205 2.278 -0.2132 0.3199 -0.3648 5629TIP3 OH273460 11.537 4.125 1.515 -0.2218 0.6151 -0.3070 5629TIP3 H173461 11.496 4.196 1.465 -1.8503 -0.3508 -0.3960 5629TIP3 H273462 11.604 4.169 1.567 -0.4773 2.0684 -1.1409 5630TIP3 OH273463 7.329 2.131 11.490 -0.4375 0.3502 -0.0883 5630TIP3 H173464 7.255 2.113 11.548 -0.7385 2.7658 0.3610 5630TIP3 H273465 7.309 2.081 11.410 -1.8950 -0.0641 0.4973 5631TIP3 OH273466 3.679 7.061 10.320 -0.0498 -0.4936 -0.0965 5631TIP3 H173467 3.585 7.074 10.309 -0.4493 -0.2928 2.7576 5631TIP3 H273468 3.690 6.966 10.315 -0.7647 -0.6907 1.4152 5632TIP3 OH273469 6.191 2.495 3.604 0.2902 -0.2437 -0.0952 5632TIP3 H173470 6.244 2.416 3.613 0.7991 0.0763 -0.2659 5632TIP3 H273471 6.231 2.558 3.664 0.3987 0.1542 -0.5773 5633TIP3 OH273472 2.795 8.076 2.357 0.3748 0.0732 -0.0309 5633TIP3 H173473 2.747 8.157 2.376 -1.0424 -0.1051 -2.3924 5633TIP3 H273474 2.736 8.006 2.387 -0.0828 -0.1068 -1.2764 5634TIP3 OH273475 5.883 2.223 12.541 -0.6358 0.2474 -0.2255 5634TIP3 H173476 5.925 2.290 12.594 1.1462 -1.2343 0.3411 5634TIP3 H273477 5.944 2.210 12.467 0.3315 -2.3515 0.9149 5635TIP3 OH273478 6.597 7.662 0.047 0.1999 -0.4123 -0.2604 5635TIP3 H173479 6.594 7.754 0.022 2.3982 -0.4136 -0.7076 5635TIP3 H273480 6.690 7.638 0.042 -0.1253 -2.2682 1.2767 5636TIP3 OH273481 0.313 6.815 9.143 -0.0106 -0.1194 -0.1631 5636TIP3 H173482 0.225 6.812 9.183 0.4575 1.1820 1.0553 5636TIP3 H273483 0.306 6.758 9.067 -0.4161 -4.5113 2.7903 5637TIP3 OH273484 4.287 9.032 10.314 0.0040 0.5592 0.6449 5637TIP3 H173485 4.265 9.005 10.225 0.6917 0.3104 0.5457 5637TIP3 H273486 4.380 9.051 10.311 -0.5515 3.8416 0.4846 5638TIP3 OH273487 1.276 9.209 9.497 -0.8759 0.2194 0.2162 5638TIP3 H173488 1.337 9.274 9.533 -0.3912 0.3892 -0.8446 5638TIP3 H273489 1.228 9.257 9.430 -0.6878 -0.4460 -0.4097 5639TIP3 OH273490 0.500 9.774 9.790 0.2592 -0.2813 0.4163 5639TIP3 H173491 0.468 9.808 9.706 0.1066 -1.3119 0.0484 5639TIP3 H273492 0.555 9.700 9.767 -1.6986 -2.1356 1.2765 5640TIP3 OH273493 1.628 6.857 12.330 -0.1670 0.2568 -0.9451 5640TIP3 H173494 1.619 6.910 12.409 2.1923 0.8325 -0.9883 5640TIP3 H273495 1.645 6.768 12.363 -1.2009 0.0826 -0.8510 5641TIP3 OH273496 0.899 10.602 9.055 0.3998 -0.1441 0.7408 5641TIP3 H173497 0.931 10.616 8.965 0.8713 -1.3890 0.6983 5641TIP3 H273498 0.964 10.545 9.095 0.4401 0.7742 2.0465 5642TIP3 OH273499 5.287 10.311 2.621 0.5068 -0.2406 -0.1666 5642TIP3 H173500 5.195 10.285 2.620 0.0735 0.9208 -3.5977 5642TIP3 H273501 5.335 10.230 2.609 -0.3042 -0.5105 -1.8059 5643TIP3 OH273502 2.489 6.896 3.935 0.2702 -0.1413 -0.2953 5643TIP3 H173503 2.414 6.954 3.937 0.5125 0.1670 -0.0553 5643TIP3 H273504 2.513 6.890 3.842 0.0097 -0.1677 -0.3612 5644TIP3 OH273505 10.275 6.759 11.257 -0.1775 0.1384 0.7325 5644TIP3 H173506 10.314 6.776 11.343 1.8003 -0.1375 -0.0592 5644TIP3 H273507 10.295 6.667 11.240 0.1340 0.3929 -0.3443 5645TIP3 OH273508 11.196 7.837 11.706 -0.2832 0.0974 -0.4889 5645TIP3 H173509 11.195 7.757 11.654 0.8096 -0.1851 -0.0854 5645TIP3 H273510 11.181 7.808 11.796 -0.9492 0.4677 -0.4678 5646TIP3 OH273511 7.119 10.803 3.902 -0.9570 -0.1978 -0.6832 5646TIP3 H173512 7.055 10.736 3.880 -0.3345 -1.1103 0.1719 5646TIP3 H273513 7.191 10.755 3.943 -0.4811 0.9873 -0.0613 5647TIP3 OH273514 2.904 8.046 11.122 -0.5001 -0.5663 0.0166 5647TIP3 H173515 2.981 8.020 11.072 1.7792 0.7044 2.6072 5647TIP3 H273516 2.881 7.968 11.173 0.8554 -0.1962 1.2655 5648TIP3 OH273517 1.139 8.933 12.349 -0.1587 0.1771 -0.1166 5648TIP3 H173518 1.064 8.991 12.340 0.1755 0.3143 -4.2638 5648TIP3 H273519 1.214 8.987 12.324 0.6866 -1.0425 -0.3315 5649TIP3 OH273520 8.742 3.404 0.180 -0.1248 0.5005 0.1681 5649TIP3 H173521 8.656 3.409 0.140 0.0189 1.3863 -0.0624 5649TIP3 H273522 8.725 3.380 0.271 -0.5422 -0.2645 -0.1082 5650TIP3 OH273523 4.604 7.149 9.201 -0.1400 0.4243 0.3846 5650TIP3 H173524 4.535 7.213 9.213 0.1985 0.8589 0.0212 5650TIP3 H273525 4.671 7.194 9.149 -0.0466 -0.3288 -0.1618 5651TIP3 OH273526 5.179 0.172 11.813 -0.2325 0.4237 -0.1166 5651TIP3 H173527 5.117 0.167 11.885 -1.1124 -1.2295 -0.9389 5651TIP3 H273528 5.265 0.179 11.855 -0.5947 -1.8573 1.1696 5652TIP3 OH273529 0.061 6.466 9.730 0.1394 0.2756 0.0539 5652TIP3 H173530 0.151 6.458 9.698 0.1720 -2.1794 0.5569 5652TIP3 H273531 0.060 6.415 9.811 -1.9617 -0.7021 -0.5288 5653TIP3 OH273532 2.835 4.382 12.716 0.3921 0.5208 0.2360 5653TIP3 H173533 2.902 4.354 12.653 -0.1209 -0.9062 0.2892 5653TIP3 H273534 2.774 4.308 12.721 0.7589 0.2698 2.8652 5654TIP3 OH273535 7.905 4.594 9.404 -0.5917 0.3140 -0.2248 5654TIP3 H173536 7.811 4.596 9.385 -0.8405 -0.4887 0.8206 5654TIP3 H273537 7.932 4.685 9.400 -1.1222 0.4429 -1.8296 5655TIP3 OH273538 1.087 9.699 8.864 0.5531 -0.2404 -0.5058 5655TIP3 H173539 1.166 9.683 8.916 1.1238 -0.7942 -1.5177 5655TIP3 H273540 1.118 9.698 8.773 -0.4924 0.3183 -0.8738 5656TIP3 OH273541 11.342 8.545 8.295 0.6038 0.0163 -0.1287 5656TIP3 H173542 11.364 8.608 8.363 -0.7288 -0.3559 0.6844 5656TIP3 H273543 11.248 8.560 8.278 -0.1176 -2.6317 1.0763 5657TIP3 OH273544 1.886 11.285 9.885 1.1581 -0.1976 0.1441 5657TIP3 H173545 1.886 11.204 9.833 0.2286 -1.6006 2.2108 5657TIP3 H273546 1.934 11.262 9.964 -0.7126 0.6625 1.6035 5658TIP3 OH273547 3.153 3.078 11.654 0.3200 0.5911 -0.0497 5658TIP3 H173548 3.141 3.018 11.580 1.1963 -0.9676 1.0028 5658TIP3 H273549 3.174 3.162 11.614 2.0166 -0.4949 -1.5937 5659TIP3 OH273550 8.863 11.587 4.669 -0.5123 0.1432 -0.6519 5659TIP3 H173551 8.951 11.626 4.671 -0.6145 0.4253 -1.1710 5659TIP3 H273552 8.838 11.591 4.576 -1.0511 0.0223 -0.5162 5660TIP3 OH273553 9.794 4.661 11.538 0.1670 0.0105 -0.1368 5660TIP3 H173554 9.778 4.579 11.491 -1.1672 0.0160 0.2836 5660TIP3 H273555 9.831 4.720 11.471 -1.8368 0.0760 -1.2475 5661TIP3 OH273556 0.589 8.569 10.375 -0.3723 -0.0552 -0.2896 5661TIP3 H173557 0.538 8.562 10.294 0.2715 0.7650 -0.7772 5661TIP3 H273558 0.530 8.535 10.443 -2.2037 2.2047 -0.5771 5662TIP3 OH273559 1.383 1.122 9.131 -0.2302 -0.3647 0.4191 5662TIP3 H173560 1.325 1.143 9.058 0.9413 -2.3018 -1.1710 5662TIP3 H273561 1.447 1.194 9.132 0.3490 -0.7962 -1.2076 5663TIP3 OH273562 0.727 0.821 13.059 0.5330 -0.3457 -0.5589 5663TIP3 H173563 0.811 0.829 13.104 0.2628 -0.4435 -0.0293 5663TIP3 H273564 0.671 0.776 13.121 0.4207 -1.3409 -1.3601 5664TIP3 OH273565 0.521 10.764 12.931 0.3487 -0.4523 -0.5078 5664TIP3 H173566 0.607 10.733 12.905 -0.4758 -1.7613 -1.8565 5664TIP3 H273567 0.535 10.855 12.958 1.9407 -0.2455 -1.8920 5665TIP3 OH273568 2.330 10.889 10.130 -0.8141 -0.1518 0.4117 5665TIP3 H173569 2.334 10.806 10.082 0.4899 0.3982 -0.4859 5665TIP3 H273570 2.421 10.910 10.149 -0.9064 2.1570 -1.3122 5666TIP3 OH273571 8.967 10.759 12.105 -0.2318 -0.1556 -0.3738 5666TIP3 H173572 9.010 10.696 12.047 0.3566 -0.3480 0.2471 5666TIP3 H273573 8.958 10.712 12.188 -1.6907 -0.1262 -0.4896 5667TIP3 OH273574 9.354 6.949 11.021 -0.0946 0.2325 -0.1417 5667TIP3 H173575 9.285 7.012 10.999 -1.6371 -1.7492 -1.3632 5667TIP3 H273576 9.307 6.867 11.037 1.9282 -1.0076 -0.2035 5668TIP3 OH273577 8.502 10.025 12.427 -0.0094 0.6385 -0.0879 5668TIP3 H173578 8.540 9.954 12.479 1.2707 0.7751 -0.7863 5668TIP3 H273579 8.430 9.984 12.380 -0.4978 0.2587 0.9467 5669TIP3 OH273580 0.298 2.530 3.361 -0.1735 -0.4533 0.1286 5669TIP3 H173581 0.214 2.486 3.377 -1.4929 1.4415 -1.1790 5669TIP3 H273582 0.355 2.498 3.431 -2.2228 -1.1714 1.5798 5670TIP3 OH273583 2.383 9.908 4.719 -0.3052 0.0122 -0.3783 5670TIP3 H173584 2.471 9.872 4.713 0.2433 1.4302 -1.4909 5670TIP3 H273585 2.352 9.882 4.806 0.9906 -0.9603 -0.1788 5671TIP3 OH273586 1.028 7.366 11.313 0.3958 0.0046 -0.3711 5671TIP3 H173587 1.040 7.429 11.243 -1.4322 0.3972 -0.3765 5671TIP3 H273588 0.976 7.296 11.274 -0.6326 0.2180 0.5446 5672TIP3 OH273589 1.412 5.895 10.285 0.0383 -0.4190 -0.5708 5672TIP3 H173590 1.497 5.865 10.318 -0.9343 -1.2084 1.4311 5672TIP3 H273591 1.348 5.852 10.342 -1.6200 2.1304 -0.3207 5673TIP3 OH273592 1.255 0.744 0.655 0.6454 0.0145 -0.0680 5673TIP3 H173593 1.195 0.808 0.615 -0.2808 -1.1310 -0.5699 5673TIP3 H273594 1.298 0.793 0.726 0.9362 1.5471 -1.2531 5674TIP3 OH273595 2.361 5.704 9.257 0.5027 -0.0081 -0.2817 5674TIP3 H173596 2.282 5.655 9.279 0.8497 -1.5964 -2.2951 5674TIP3 H273597 2.391 5.740 9.340 -2.4346 0.8620 0.5162 5675TIP3 OH273598 2.916 6.539 12.344 -0.7331 -0.2080 -0.3919 5675TIP3 H173599 2.983 6.471 12.340 -2.7234 -2.3276 0.4153 5675TIP3 H273600 2.937 6.597 12.271 2.0018 -0.7032 -0.1152 5676TIP3 OH273601 4.765 0.227 8.627 -0.2820 0.1912 0.9875 5676TIP3 H173602 4.708 0.245 8.702 1.0015 0.6183 1.9065 5676TIP3 H273603 4.829 0.299 8.628 0.9006 -0.8109 0.6468 5677TIP3 OH273604 8.013 1.904 9.286 0.3582 0.8048 -0.1616 5677TIP3 H173605 8.029 1.867 9.199 -1.2202 0.7946 -0.4719 5677TIP3 H273606 8.094 1.888 9.334 0.5795 -0.9221 -1.0360 5678TIP3 OH273607 0.344 2.802 12.981 0.5360 -0.3508 -0.0525 5678TIP3 H173608 0.391 2.884 12.966 1.7737 -1.2576 -1.4982 5678TIP3 H273609 0.313 2.776 12.894 -1.2639 -0.6260 0.6198 5679TIP3 OH273610 6.389 7.525 13.415 -0.4564 0.5940 -0.0616 5679TIP3 H173611 6.437 7.465 13.472 -0.6842 -0.6384 -1.1002 5679TIP3 H273612 6.443 7.532 13.336 -1.6145 -0.2650 -0.9637 5680TIP3 OH273613 1.964 7.419 13.206 0.6205 0.2247 -0.2153 5680TIP3 H173614 1.994 7.332 13.181 1.0465 0.1742 0.4534 5680TIP3 H273615 1.880 7.430 13.161 -0.3762 -1.2805 1.1813 5681TIP3 OH273616 4.280 10.570 12.500 -0.4579 -0.5029 -0.3139 5681TIP3 H173617 4.294 10.573 12.594 1.5413 1.1341 -0.5956 5681TIP3 H273618 4.325 10.490 12.471 1.5683 0.5324 -0.1859 5682TIP3 OH273619 3.426 11.445 9.585 0.2082 -0.1147 -0.3124 5682TIP3 H173620 3.425 11.534 9.620 0.5838 0.0094 -0.6111 5682TIP3 H273621 3.508 11.408 9.619 0.2977 -0.1799 -0.5965 5683TIP3 OH273622 2.576 10.434 8.909 -1.0105 0.1258 -0.1730 5683TIP3 H173623 2.641 10.479 8.856 1.6275 0.8703 3.3121 5683TIP3 H273624 2.557 10.353 8.862 0.4628 1.0903 -2.5806 5684TIP3 OH273625 1.235 4.062 9.818 0.1509 0.6189 -0.2390 5684TIP3 H173626 1.277 4.050 9.733 -0.1303 -0.3152 -0.2546 5684TIP3 H273627 1.241 4.156 9.835 3.6625 0.3787 0.4835 5685TIP3 OH273628 3.625 5.795 9.643 -0.5031 0.3269 -0.5465 5685TIP3 H173629 3.689 5.768 9.577 -0.2888 0.6992 -0.4910 5685TIP3 H273630 3.663 5.769 9.726 -0.8145 -0.2239 -0.5706 5686TIP3 OH273631 7.968 3.278 11.905 0.1246 -0.4579 -0.0943 5686TIP3 H173632 7.970 3.279 12.001 -1.3263 -0.3234 -0.0354 5686TIP3 H273633 7.929 3.193 11.883 0.3874 -0.4584 -0.5572 5687TIP3 OH273634 5.874 7.917 0.349 0.1558 -0.8696 -0.3482 5687TIP3 H173635 5.829 7.999 0.364 0.1611 -1.0355 0.6093 5687TIP3 H273636 5.939 7.937 0.281 -0.4961 -0.3324 -0.8239 5688TIP3 OH273637 1.504 7.890 13.161 -0.1470 -0.6844 0.1083 5688TIP3 H173638 1.540 7.913 13.247 -2.2502 -0.6509 1.0305 5688TIP3 H273639 1.580 7.862 13.110 1.3983 0.8444 1.4389 5689TIP3 OH273640 10.624 4.520 2.013 -0.5016 -0.1343 -0.3216 5689TIP3 H173641 10.681 4.475 1.950 1.1834 0.6446 0.6046 5689TIP3 H273642 10.628 4.467 2.092 -0.9011 0.0608 -0.1650 5690TIP3 OH273643 1.790 4.315 2.921 0.3892 0.3649 0.2205 5690TIP3 H173644 1.819 4.394 2.875 0.5503 0.1223 -0.1010 5690TIP3 H273645 1.695 4.325 2.929 0.4503 0.7634 0.5143 5691TIP3 OH273646 2.932 9.322 4.201 -0.1125 -0.1777 -0.6999 5691TIP3 H173647 2.948 9.414 4.220 1.0659 -0.3183 -0.9578 5691TIP3 H273648 2.884 9.290 4.277 -0.9030 0.7366 -0.7921 5692TIP3 OH273649 6.883 10.934 3.075 0.3745 -0.2618 -0.4651 5692TIP3 H173650 6.839 11.015 3.051 2.1502 1.0417 0.4292 5692TIP3 H273651 6.910 10.895 2.992 -1.2360 -0.4124 -0.9470 5693TIP3 OH273652 9.496 2.436 11.878 -0.1153 0.1169 0.0979 5693TIP3 H173653 9.587 2.436 11.909 0.0470 0.2486 -0.3760 5693TIP3 H273654 9.477 2.345 11.856 -0.0773 0.1031 0.1224 5694TIP3 OH273655 8.101 10.044 0.971 -0.3193 0.4917 0.3717 5694TIP3 H173656 8.100 10.006 0.883 0.1732 -0.4155 0.7465 5694TIP3 H273657 8.105 10.139 0.956 0.6950 0.3128 -0.5856 5695TIP3 OH273658 10.127 1.398 8.512 -0.4499 0.4445 0.0503 5695TIP3 H173659 10.074 1.452 8.452 -1.5492 -1.3574 -0.6888 5695TIP3 H273660 10.156 1.459 8.580 -0.1284 2.3234 -1.6795 5696TIP3 OH273661 1.998 6.893 10.899 -0.3177 0.0840 0.1522 5696TIP3 H173662 2.062 6.840 10.851 -0.4244 -2.4723 2.6145 5696TIP3 H273663 2.048 6.934 10.969 -0.7070 1.3861 -0.2933 5697TIP3 OH273664 0.758 7.973 9.046 -0.3207 0.2556 0.9571 5697TIP3 H173665 0.714 7.888 9.050 -0.4253 0.3538 2.4660 5697TIP3 H273666 0.851 7.952 9.054 -0.0752 0.1014 -1.5444 5698TIP3 OH273667 3.869 11.392 9.225 -0.0603 -0.1438 0.2890 5698TIP3 H173668 3.870 11.434 9.139 0.4927 1.6073 1.0980 5698TIP3 H273669 3.820 11.453 9.280 -0.8330 -1.4882 1.1100 5699TIP3 OH273670 11.327 5.222 8.875 -0.3969 -0.3177 -0.2306 5699TIP3 H173671 11.378 5.303 8.865 1.1100 -0.9123 1.9902 5699TIP3 H273672 11.375 5.157 8.823 0.2780 -0.5135 0.6143 5700TIP3 OH273673 6.439 0.675 10.149 -0.0412 -0.6897 -0.1339 5700TIP3 H173674 6.424 0.768 10.166 -1.1160 -0.6426 -1.2040 5700TIP3 H273675 6.352 0.635 10.152 0.2873 -1.4812 -0.6893 5701TIP3 OH273676 6.024 7.504 12.824 0.2171 0.3949 0.1964 5701TIP3 H173677 6.015 7.502 12.920 -0.8154 -0.1919 0.1099 5701TIP3 H273678 5.953 7.447 12.793 2.4140 -1.9386 -0.8232 5702TIP3 OH273679 6.832 4.822 9.091 0.1324 -0.0939 0.0689 5702TIP3 H173680 6.833 4.850 8.999 0.2199 -1.6302 -0.4300 5702TIP3 H273681 6.745 4.845 9.122 0.2604 0.8654 -0.2463 5703TIP3 OH273682 6.090 5.621 10.967 -0.0297 -0.2214 -0.0109 5703TIP3 H173683 6.086 5.527 10.981 -0.9533 -0.0914 0.6998 5703TIP3 H273684 6.100 5.631 10.872 0.0091 -1.0260 -0.0939 5704TIP3 OH273685 2.212 3.064 0.916 0.0981 0.5751 0.0517 5704TIP3 H173686 2.283 3.008 0.947 0.5663 -0.2041 -2.2544 5704TIP3 H273687 2.208 3.048 0.821 -1.3896 2.6120 -0.2972 5705TIP3 OH273688 5.771 2.878 9.538 0.1000 -0.0094 0.2647 5705TIP3 H173689 5.678 2.858 9.534 0.5230 -1.8594 -1.7662 5705TIP3 H273690 5.813 2.816 9.478 2.6786 0.6466 1.2213 5706TIP3 OH273691 10.689 5.215 10.057 0.5883 -0.4276 -0.1190 5706TIP3 H173692 10.714 5.135 10.102 1.7526 -0.1779 -0.3046 5706TIP3 H273693 10.759 5.277 10.077 0.7782 -0.0936 -1.6629 5707TIP3 OH273694 5.206 1.796 9.717 0.0828 0.7515 -0.5936 5707TIP3 H173695 5.273 1.731 9.739 -3.3247 -2.3303 2.0195 5707TIP3 H273696 5.173 1.769 9.631 1.2083 1.4666 -1.2708 5708TIP3 OH273697 5.402 9.212 11.756 0.1388 -0.6115 -0.0590 5708TIP3 H173698 5.439 9.215 11.844 -0.6965 -0.1728 0.2945 5708TIP3 H273699 5.307 9.220 11.770 -0.0366 -1.0178 -0.9684 5709TIP3 OH273700 7.711 3.039 12.958 0.3690 0.2396 0.3916 5709TIP3 H173701 7.797 3.025 12.997 -0.6850 -0.5692 2.5854 5709TIP3 H273702 7.650 2.994 13.017 -1.7173 2.0131 -0.2879 5710TIP3 OH273703 1.762 1.488 8.554 0.2375 -0.0342 -0.3679 5710TIP3 H173704 1.839 1.465 8.606 -0.9711 -1.1557 1.0131 5710TIP3 H273705 1.781 1.576 8.520 3.6972 -1.6351 -3.2387 5711TIP3 OH273706 10.284 7.839 9.394 -0.3540 0.5121 -0.2814 5711TIP3 H173707 10.365 7.827 9.444 -0.6102 1.1634 0.3121 5711TIP3 H273708 10.302 7.799 9.309 -0.5180 -2.3384 0.9016 5712TIP3 OH273709 7.241 5.317 0.750 -0.3654 -0.5168 0.8533 5712TIP3 H173710 7.315 5.261 0.729 -0.6727 -0.6751 0.1848 5712TIP3 H273711 7.184 5.263 0.805 0.2005 -0.2584 1.7257 5713TIP3 OH273712 1.655 11.378 9.097 0.1159 -0.1435 0.1058 5713TIP3 H173713 1.613 11.297 9.126 2.5790 -0.9926 1.6248 5713TIP3 H273714 1.664 11.368 9.002 -0.7731 -1.0452 0.1026 5714TIP3 OH273715 2.340 8.279 1.623 -0.0854 -0.1400 -0.4151 5714TIP3 H173716 2.304 8.302 1.708 -1.1639 0.0057 -0.8875 5714TIP3 H273717 2.426 8.320 1.620 -0.1713 0.1108 0.4756 5715TIP3 OH273718 2.530 9.580 9.482 -0.3684 -0.4173 -0.2609 5715TIP3 H173719 2.580 9.555 9.404 0.1201 1.1571 -0.5076 5715TIP3 H273720 2.486 9.661 9.456 -0.1978 0.1390 1.0918 5716TIP3 OH273721 1.697 5.977 1.463 -0.6657 0.6878 -0.4785 5716TIP3 H173722 1.724 6.049 1.519 -1.8967 1.8567 -1.3309 5716TIP3 H273723 1.666 5.910 1.524 2.8720 -0.2678 0.4604 5717TIP3 OH273724 10.681 10.380 12.808 0.1365 -0.6678 -0.5435 5717TIP3 H173725 10.671 10.475 12.798 0.5686 -0.4740 0.6645 5717TIP3 H273726 10.607 10.354 12.864 0.1196 -1.0111 -0.7261 5718TIP3 OH273727 9.949 8.991 10.773 -0.0280 0.6406 -0.9671 5718TIP3 H173728 9.957 8.977 10.868 0.7050 0.6402 -1.0174 5718TIP3 H273729 9.856 8.979 10.754 0.0645 -1.0904 -0.5263 5719TIP3 OH273730 10.655 11.198 11.384 -0.3459 -0.0682 0.8118 5719TIP3 H173731 10.609 11.137 11.442 1.0862 -0.6571 1.3910 5719TIP3 H273732 10.691 11.264 11.444 -0.7051 0.5591 0.3395 5720TIP3 OH273733 11.123 3.180 9.065 -0.6519 -0.2888 -0.0417 5720TIP3 H173734 11.041 3.221 9.091 0.8887 1.1325 3.0540 5720TIP3 H273735 11.182 3.253 9.046 0.6525 -1.2067 0.3329 5721TIP3 OH273736 9.992 10.664 13.358 0.4591 -0.2450 0.2390 5721TIP3 H173737 9.936 10.733 13.393 0.5053 1.0499 -2.0422 5721TIP3 H273738 9.945 10.583 13.379 -1.7859 0.7272 -0.6465 5722TIP3 OH273739 10.888 3.305 9.132 -0.0683 0.6830 -0.7155 5722TIP3 H173740 10.884 3.368 9.060 0.2172 0.9808 -0.4745 5722TIP3 H273741 10.805 3.315 9.178 0.0511 1.0209 -0.5672 5723TIP3 OH273742 10.549 2.449 8.358 0.0252 0.4120 -0.3849 5723TIP3 H173743 10.470 2.460 8.305 -0.5299 -0.0724 0.3106 5723TIP3 H273744 10.544 2.357 8.388 -0.2433 0.9449 1.3495 5724TIP3 OH273745 1.646 8.605 9.681 0.2790 0.0395 0.2018 5724TIP3 H173746 1.637 8.689 9.728 1.9406 -0.3673 1.3369 5724TIP3 H273747 1.556 8.572 9.674 -0.4617 2.0519 -0.5858 5725TIP3 OH273748 2.936 0.078 10.473 0.0135 -0.0455 -0.0515 5725TIP3 H173749 2.867 0.144 10.466 -0.5385 -0.6005 0.0878 5725TIP3 H273750 3.009 0.115 10.423 -0.1118 0.8872 0.4337 5726TIP3 OH273751 7.138 1.762 12.022 0.2735 0.9975 -0.2978 5726TIP3 H173752 7.111 1.675 12.051 -0.2269 0.4380 -2.2868 5726TIP3 H273753 7.211 1.747 11.963 -0.4415 1.8286 -1.4365 5727TIP3 OH273754 6.631 7.574 13.288 -0.0734 -0.0679 0.4912 5727TIP3 H173755 6.676 7.492 13.307 -1.1097 -0.9000 -0.4696 5727TIP3 H273756 6.697 7.642 13.302 0.8811 -1.0796 1.0448 5728TIP3 OH273757 8.742 7.635 9.519 -0.1770 0.0523 0.2206 5728TIP3 H173758 8.716 7.717 9.561 0.9993 0.6006 -0.0919 5728TIP3 H273759 8.741 7.654 9.425 -2.1105 -0.9662 -0.0084 5729TIP3 OH273760 5.965 7.398 9.565 0.1326 -0.0302 0.1968 5729TIP3 H173761 6.035 7.350 9.609 0.9601 0.5060 -0.4805 5729TIP3 H273762 5.985 7.490 9.583 -1.9506 0.0981 2.2687 5730TIP3 OH273763 9.925 7.086 3.510 -0.3611 -0.1154 -0.8111 5730TIP3 H173764 9.835 7.118 3.520 -0.8028 -1.2254 -1.0682 5730TIP3 H273765 9.944 7.043 3.593 0.0532 0.3807 -0.6451 5731TIP3 OH273766 1.612 8.044 13.414 -0.0590 0.3001 -0.0812 5731TIP3 H173767 1.613 8.091 13.497 -2.5358 0.8396 -0.2743 5731TIP3 H273768 1.629 8.111 13.348 0.7441 0.0945 -0.0833 5732TIP3 OH273769 8.710 10.069 11.798 0.2686 0.2435 -0.4485 5732TIP3 H173770 8.772 10.020 11.744 2.1793 1.2492 0.7412 5732TIP3 H273771 8.626 10.056 11.755 0.8393 -3.1436 -0.8170 5733TIP3 OH273772 9.728 2.802 8.745 0.0094 0.3158 -0.2240 5733TIP3 H173773 9.683 2.807 8.830 1.6135 0.3732 0.6585 5733TIP3 H273774 9.663 2.831 8.682 -2.2659 -2.5833 0.5575 5734TIP3 OH273775 6.784 3.185 0.507 0.3743 -0.2052 0.0997 5734TIP3 H173776 6.787 3.126 0.582 0.0879 -0.9298 -0.4448 5734TIP3 H273777 6.871 3.178 0.467 0.3145 -0.3119 -0.0105 5735TIP3 OH273778 10.191 7.729 12.359 0.0099 0.1519 -0.7108 5735TIP3 H173779 10.113 7.766 12.318 -0.1603 -1.3780 -1.8500 5735TIP3 H273780 10.158 7.663 12.419 0.3014 1.8350 1.4492 5736TIP3 OH273781 9.161 1.728 10.402 0.4634 -0.1195 -0.2728 5736TIP3 H173782 9.185 1.819 10.382 0.4827 0.2404 1.2719 5736TIP3 H273783 9.073 1.734 10.438 0.7238 -0.6240 0.4614 5737TIP3 OH273784 3.083 9.896 9.727 -0.1078 0.1195 0.2412 5737TIP3 H173785 3.170 9.917 9.760 0.3757 -1.7010 0.2465 5737TIP3 H273786 3.026 9.905 9.804 0.4078 -0.4821 0.7141 5738TIP3 OH273787 10.655 6.381 9.303 -0.3080 -0.2821 0.2842 5738TIP3 H173788 10.654 6.439 9.227 1.4095 0.7585 0.9962 5738TIP3 H273789 10.744 6.347 9.306 -0.5874 -0.9591 1.3585 5739TIP3 OH273790 5.976 4.334 2.242 -0.4287 0.1140 -0.6435 5739TIP3 H173791 5.965 4.239 2.241 -0.9177 0.1476 0.2801 5739TIP3 H273792 6.050 4.349 2.301 -0.7149 0.3330 -0.3368 5740TIP3 OH273793 7.773 11.415 3.202 -0.0458 0.1030 -0.2395 5740TIP3 H173794 7.751 11.325 3.226 -0.5849 0.4212 0.4951 5740TIP3 H273795 7.847 11.407 3.142 -0.5184 -0.8656 -0.7126 5741TIP3 OH273796 3.520 7.080 0.208 -0.2777 -0.3922 -0.3391 5741TIP3 H173797 3.497 7.118 0.123 -1.9306 -2.5933 -0.9886 5741TIP3 H273798 3.615 7.079 0.209 -0.2135 0.9282 -1.5539 5742TIP3 OH273799 0.734 5.392 1.633 0.1467 -0.4706 0.4987 5742TIP3 H173800 0.705 5.313 1.589 -0.9584 -0.3496 0.9918 5742TIP3 H273801 0.655 5.431 1.669 1.0367 -0.9784 3.2803 5743TIP3 OH273802 0.666 5.518 13.193 0.4743 0.3797 0.2723 5743TIP3 H173803 0.622 5.487 13.272 1.5045 -0.0543 0.6976 5743TIP3 H273804 0.675 5.440 13.138 -2.4133 1.0887 -1.4222 5744TIP3 OH273805 9.382 0.244 11.385 0.5560 0.5453 0.8793 5744TIP3 H173806 9.410 0.160 11.348 0.8177 0.7697 0.5642 5744TIP3 H273807 9.377 0.303 11.310 0.6740 0.8945 1.1445 5745TIP3 OH273808 10.819 5.097 12.405 -0.6383 -0.1064 -0.7348 5745TIP3 H173809 10.745 5.098 12.344 -0.0720 1.6194 -1.4619 5745TIP3 H273810 10.859 5.183 12.395 0.2334 -0.2390 1.1850 5746TIP3 OH273811 6.889 9.447 0.321 -0.4980 -0.1274 -0.1246 5746TIP3 H173812 6.922 9.376 0.375 -1.4447 -0.5955 -0.1296 5746TIP3 H273813 6.961 9.469 0.262 0.0218 -0.6342 0.3210 5747TIP3 OH273814 1.166 7.971 13.504 0.1479 -0.2131 -0.1038 5747TIP3 H173815 1.210 8.046 13.545 -0.0877 -0.8570 1.4146 5747TIP3 H273816 1.131 7.922 13.578 -0.9817 -1.0362 -1.1644 5748TIP3 OH273817 1.676 9.840 13.395 -0.1098 -0.0401 0.5287 5748TIP3 H173818 1.627 9.782 13.453 -0.0925 -1.0668 -0.4432 5748TIP3 H273819 1.711 9.782 13.327 1.7048 0.8045 0.6972 5749TIP3 OH273820 11.573 7.834 9.768 0.6813 -0.2974 0.3571 5749TIP3 H173821 11.599 7.911 9.819 0.3801 0.0432 0.0080 5749TIP3 H273822 11.524 7.780 9.829 0.7708 -0.1386 0.5694 5750TIP3 OH273823 2.306 8.608 11.197 0.0581 -0.3983 0.2511 5750TIP3 H173824 2.324 8.518 11.222 -1.0501 -0.6603 0.1257 5750TIP3 H273825 2.292 8.654 11.280 1.8237 -0.0459 0.3982 5751TIP3 OH273826 8.190 10.393 13.135 0.4351 0.0379 0.7027 5751TIP3 H173827 8.182 10.319 13.195 0.1442 0.1621 0.8247 5751TIP3 H273828 8.253 10.365 13.069 -1.1604 -1.0938 -0.3987 5752TIP3 OH273829 1.919 11.187 10.964 -0.5504 -0.7175 0.0015 5752TIP3 H173830 2.001 11.168 11.009 -0.4854 -1.4275 -0.3880 5752TIP3 H273831 1.882 11.100 10.946 -2.1503 -0.4176 1.5306 5753TIP3 OH273832 2.014 9.871 8.658 -0.2043 -0.2861 -0.8257 5753TIP3 H173833 2.088 9.889 8.599 -0.4700 0.3767 -0.9652 5753TIP3 H273834 2.048 9.894 8.745 0.1393 -1.1253 -0.7280 5754TIP3 OH273835 8.670 4.492 9.321 -0.2534 0.1035 0.1329 5754TIP3 H173836 8.675 4.516 9.228 -1.6033 1.3099 0.3324 5754TIP3 H273837 8.739 4.427 9.333 -0.3248 -0.3944 -1.8121 5755TIP3 OH273838 1.969 3.891 10.269 0.1089 -0.3352 -0.0044 5755TIP3 H173839 1.920 3.844 10.201 0.5591 1.0462 -1.3478 5755TIP3 H273840 1.906 3.953 10.305 0.8768 1.9484 -2.2277 5756TIP3 OH273841 2.971 4.748 11.092 -0.6346 0.1142 0.5408 5756TIP3 H173842 2.880 4.751 11.122 -0.7561 1.2056 0.1235 5756TIP3 H273843 3.021 4.726 11.170 -1.3035 -1.0733 0.6480 5757TIP3 OH273844 8.660 7.270 13.081 0.3206 0.2990 -0.3790 5757TIP3 H173845 8.699 7.282 13.167 -1.2662 0.2251 0.3808 5757TIP3 H273846 8.718 7.318 13.022 0.0349 2.6183 1.0922 5758TIP3 OH273847 2.347 3.408 13.425 -0.1812 0.3543 0.1411 5758TIP3 H173848 2.399 3.341 13.470 0.2607 0.2623 -0.5045 5758TIP3 H273849 2.403 3.439 13.354 -0.9733 0.3065 -0.5201 5759TIP3 OH273850 10.091 11.470 11.617 -0.0014 -0.0069 0.1595 5759TIP3 H173851 10.164 11.409 11.606 -0.2793 -0.4408 0.7175 5759TIP3 H273852 10.079 11.477 11.712 -0.5614 0.2042 0.0769 5760TIP3 OH273853 2.501 8.036 9.668 -0.3237 -0.3903 0.0600 5760TIP3 H173854 2.447 8.075 9.600 0.6319 0.6050 -0.1476 5760TIP3 H273855 2.537 8.111 9.716 -0.6835 -1.0617 1.4290 5761TIP3 OH273856 3.680 11.413 1.195 0.0986 0.2021 -0.0180 5761TIP3 H173857 3.760 11.465 1.189 1.5710 -2.0032 -0.4923 5761TIP3 H273858 3.707 11.331 1.236 -2.0784 -0.3591 0.4534 5762TIP3 OH273859 1.643 8.226 10.336 -0.0709 0.1043 0.2365 5762TIP3 H173860 1.688 8.280 10.271 0.2517 -1.0425 -0.5343 5762TIP3 H273861 1.706 8.156 10.357 -0.0427 0.6247 2.0444 5763TIP3 OH273862 0.163 8.930 11.291 -0.2690 0.4243 -0.6201 5763TIP3 H173863 0.119 8.883 11.362 0.8105 -1.6429 -1.2382 5763TIP3 H273864 0.133 9.020 11.300 -3.0636 -0.4803 0.1756 5764TIP3 OH273865 3.788 7.172 9.636 -0.2867 0.4335 -0.2118 5764TIP3 H173866 3.705 7.125 9.631 -0.0856 0.1286 -0.8765 5764TIP3 H273867 3.773 7.241 9.699 -1.5313 1.3206 -1.4233 5765TIP3 OH273868 11.445 6.164 13.019 0.3246 -0.0667 -0.2453 5765TIP3 H173869 11.447 6.120 12.934 -0.3771 -0.7634 0.0930 5765TIP3 H273870 11.354 6.191 13.031 0.6222 0.9784 -0.1782 5766TIP3 OH273871 0.803 10.809 11.867 0.3708 0.1175 0.1307 5766TIP3 H173872 0.718 10.813 11.822 0.7314 -2.1010 -0.8868 5766TIP3 H273873 0.790 10.861 11.946 -1.4798 1.0147 -0.6839 5767TIP3 OH273874 1.666 10.873 0.748 -0.4368 0.1461 0.1766 5767TIP3 H173875 1.682 10.838 0.836 0.5589 -0.2167 -0.1325 5767TIP3 H273876 1.577 10.845 0.727 -0.3826 -0.4843 0.7329 5768TIP3 OH273877 9.980 6.264 9.508 0.2449 0.1457 -0.0201 5768TIP3 H173878 10.007 6.260 9.417 3.5280 -1.9199 0.8528 5768TIP3 H273879 10.050 6.311 9.552 -0.5438 -0.1417 1.6287 5769TIP3 OH273880 6.047 10.296 9.808 -0.3642 -0.0285 0.4859 5769TIP3 H173881 6.114 10.299 9.740 1.3819 -1.7557 2.0211 5769TIP3 H273882 5.971 10.254 9.767 0.2244 0.0461 -0.6931 5770TIP3 OH273883 8.174 1.979 9.895 0.1616 0.7128 0.1102 5770TIP3 H173884 8.210 2.039 9.960 -0.0307 0.0111 0.8793 5770TIP3 H273885 8.084 1.964 9.925 0.1885 0.1002 -0.1146 5771TIP3 OH273886 5.446 10.815 10.900 0.2697 -0.1406 -0.0046 5771TIP3 H173887 5.490 10.736 10.933 -0.4964 0.2283 2.0213 5771TIP3 H273888 5.422 10.792 10.810 -0.3135 -2.4032 0.6463 5772TIP3 OH273889 6.167 2.729 1.971 -0.5094 0.2627 -0.1118 5772TIP3 H173890 6.072 2.730 1.958 -0.6028 -2.4625 -0.0920 5772TIP3 H273891 6.197 2.656 1.918 1.1105 -1.1884 2.6201 5773TIP3 OH273892 2.425 10.992 0.340 -1.0402 0.1440 0.3397 5773TIP3 H173893 2.511 11.030 0.324 -1.0286 -0.1803 -0.3932 5773TIP3 H273894 2.411 10.931 0.268 -2.7081 1.6370 -0.6980 5774TIP3 OH273895 4.672 10.155 1.600 0.2376 -0.4221 0.3135 5774TIP3 H173896 4.703 10.131 1.512 0.5619 -0.6940 0.4958 5774TIP3 H273897 4.592 10.104 1.612 -0.8652 1.0330 -0.5499 5775TIP3 OH273898 1.389 9.587 10.223 0.2034 0.1499 0.4908 5775TIP3 H173899 1.336 9.517 10.260 -0.8968 -0.0314 -1.3098 5775TIP3 H273900 1.464 9.542 10.184 -1.0699 -0.2218 -1.6662 5776TIP3 OH273901 8.274 9.694 10.624 0.4916 -0.3513 -0.2349 5776TIP3 H173902 8.343 9.629 10.632 0.7101 0.0524 1.4617 5776TIP3 H273903 8.196 9.651 10.658 -0.0365 -0.6628 -1.7528 5777TIP3 OH273904 4.469 8.644 10.769 -0.1683 -0.5681 -0.0242 5777TIP3 H173905 4.435 8.560 10.738 -2.1700 0.7955 -1.8440 5777TIP3 H273906 4.556 8.650 10.730 0.2676 -2.0188 0.6400 5778TIP3 OH273907 0.886 5.132 1.976 0.0657 0.1250 0.0055 5778TIP3 H173908 0.880 5.218 1.935 -1.0749 0.2393 0.3891 5778TIP3 H273909 0.942 5.082 1.917 -2.2333 0.0028 -2.2673 5779TIP3 OH273910 3.447 5.088 0.983 -0.2561 0.3521 -0.1123 5779TIP3 H173911 3.449 5.020 0.916 -0.8536 0.8833 -0.6839 5779TIP3 H273912 3.354 5.111 0.991 -0.0344 1.2524 -0.0790 5780TIP3 OH273913 3.785 5.477 10.224 -0.4252 -0.3530 -0.2336 5780TIP3 H173914 3.815 5.402 10.173 0.1153 -1.8419 2.1503 5780TIP3 H273915 3.863 5.508 10.270 -0.9349 0.7948 -0.0930 5781TIP3 OH273916 2.782 5.157 11.247 -0.0515 -0.2451 -0.5079 5781TIP3 H173917 2.779 5.225 11.315 1.5640 -0.9395 0.3311 5781TIP3 H273918 2.863 5.108 11.267 -0.5930 -1.7059 -1.7537 5782TIP3 OH273919 2.565 9.363 11.576 -0.3527 -0.1001 0.3197 5782TIP3 H173920 2.487 9.369 11.632 -0.8238 0.3813 -0.3645 5782TIP3 H273921 2.601 9.452 11.576 0.4550 -0.4187 0.9777 5783TIP3 OH273922 5.383 8.277 11.503 0.4965 0.1630 -0.0038 5783TIP3 H173923 5.429 8.273 11.587 1.6851 1.6759 -0.5482 5783TIP3 H273924 5.437 8.335 11.448 -0.6468 -0.1865 -1.5711 5784TIP3 OH273925 4.987 1.218 11.276 -0.2156 0.4732 0.4130 5784TIP3 H173926 4.941 1.146 11.232 0.9191 -0.0328 0.0337 5784TIP3 H273927 5.050 1.250 11.212 0.0474 1.0973 0.9674 5785TIP3 OH273928 8.600 5.259 1.029 0.3135 -0.1838 0.0580 5785TIP3 H173929 8.647 5.192 0.978 1.7765 0.1077 0.9457 5785TIP3 H273930 8.509 5.251 1.002 0.5881 -1.9954 -0.4443 5786TIP3 OH273931 5.686 3.686 1.628 0.0462 -0.3777 -0.2534 5786TIP3 H173932 5.674 3.601 1.586 2.1570 -0.2385 -1.2206 5786TIP3 H273933 5.744 3.668 1.702 0.7262 0.2502 -0.6222 5787TIP3 OH273934 10.515 11.171 10.921 -0.5478 -0.0848 1.1391 5787TIP3 H173935 10.491 11.157 11.013 0.9014 1.3465 1.7820 5787TIP3 H273936 10.559 11.256 10.921 0.0883 -0.3852 -0.7715 5788TIP3 OH273937 11.310 6.397 8.973 0.3539 -0.3212 0.0563 5788TIP3 H173938 11.288 6.375 8.882 1.0741 1.4339 -0.5886 5788TIP3 H273939 11.304 6.492 8.976 1.4346 -0.2685 1.5624 5789TIP3 OH273940 6.895 11.078 13.464 0.3893 -0.2195 0.6601 5789TIP3 H173941 6.935 11.164 13.448 -1.0556 0.9068 2.6526 5789TIP3 H273942 6.830 11.068 13.395 -1.5170 1.7378 2.0460 5790TIP3 OH273943 9.108 5.183 2.856 -0.2181 -0.0926 -0.2229 5790TIP3 H173944 9.103 5.117 2.786 2.5700 0.2488 -0.8476 5790TIP3 H273945 9.158 5.140 2.925 -0.8476 0.4246 0.5621 5791TIP3 OH273946 0.564 10.688 10.068 -0.7542 -0.4908 -0.5478 5791TIP3 H173947 0.581 10.749 9.997 -0.5842 -1.8606 -1.7216 5791TIP3 H273948 0.569 10.602 10.028 -1.9165 -1.2716 0.8588 5792TIP3 OH273949 3.639 2.605 9.052 -0.3509 -0.1814 0.6018 5792TIP3 H173950 3.562 2.590 8.997 -0.2920 0.2250 0.4105 5792TIP3 H273951 3.617 2.682 9.104 1.4618 2.5870 -2.3401 5793TIP3 OH273952 4.316 5.676 11.660 -0.3972 -0.3663 -0.2848 5793TIP3 H173953 4.278 5.647 11.743 -1.2314 -0.0331 -0.5397 5793TIP3 H273954 4.361 5.599 11.626 0.5184 -0.3349 0.7786 5794TIP3 OH273955 6.508 10.174 10.224 0.4701 -0.0974 0.6633 5794TIP3 H173956 6.493 10.226 10.303 2.5537 1.6408 0.0281 5794TIP3 H273957 6.502 10.238 10.152 -0.4970 -1.4605 -0.5365 5795TIP3 OH273958 10.981 1.039 10.512 0.4793 -0.2088 -0.5910 5795TIP3 H173959 10.900 1.062 10.466 0.6038 -2.3551 -2.0497 5795TIP3 H273960 10.962 1.057 10.604 -2.7160 -3.0282 -0.4847 5796TIP3 OH273961 10.462 9.630 12.916 0.8793 -0.0919 0.2208 5796TIP3 H173962 10.393 9.565 12.919 -0.2193 1.0611 1.9059 5796TIP3 H273963 10.447 9.679 12.835 0.2413 -0.3795 0.1629 5797TIP3 OH273964 9.699 2.802 12.605 -0.3111 -0.1481 -0.1795 5797TIP3 H173965 9.645 2.790 12.683 0.3393 0.6470 0.4221 5797TIP3 H273966 9.673 2.888 12.571 0.3896 0.1372 -0.0151 5798TIP3 OH273967 7.025 0.185 11.164 -0.0449 -0.4598 -0.6879 5798TIP3 H173968 7.054 0.120 11.100 2.7088 0.6050 -0.6727 5798TIP3 H273969 7.058 0.152 11.248 1.8271 1.0896 -0.7426 5799TIP3 OH273970 10.336 6.636 9.580 -0.1350 -0.4422 0.7892 5799TIP3 H173971 10.374 6.687 9.651 -0.9233 -0.2051 1.0483 5799TIP3 H273972 10.406 6.576 9.554 1.1688 1.4011 -0.1968 5800TIP3 OH273973 9.443 0.150 0.536 -0.7779 -0.5662 0.1230 5800TIP3 H173974 9.534 0.174 0.515 -0.5264 -1.0843 0.6001 5800TIP3 H273975 9.430 0.067 0.490 -1.4090 0.0974 -0.9305 5801TIP3 OH273976 9.202 0.915 0.738 -0.7425 -0.5836 -0.1973 5801TIP3 H173977 9.114 0.933 0.706 -1.0760 0.0644 1.0018 5801TIP3 H273978 9.197 0.829 0.779 -1.4910 0.4188 1.9971 5802TIP3 OH273979 7.896 10.164 1.374 0.2015 -0.2199 0.1694 5802TIP3 H173980 7.941 10.249 1.374 1.0190 -0.6395 -0.2561 5802TIP3 H273981 7.962 10.102 1.343 -1.0182 -0.6641 -1.7306 5803TIP3 OH273982 11.464 11.103 9.298 0.3240 -0.2283 0.0750 5803TIP3 H173983 11.539 11.061 9.342 -0.2623 -0.5955 0.7466 5803TIP3 H273984 11.396 11.036 9.298 -0.2733 0.3662 0.2003 5804TIP3 OH273985 0.515 7.633 8.760 -0.2437 -0.3687 0.3459 5804TIP3 H173986 0.598 7.584 8.755 1.0119 1.7710 -1.6399 5804TIP3 H273987 0.468 7.609 8.680 1.1548 2.7297 -1.5856 5805TIP3 OH273988 7.995 7.565 0.329 0.2381 -0.3270 0.3949 5805TIP3 H173989 7.926 7.509 0.293 -1.3205 1.7363 -0.0378 5805TIP3 H273990 8.029 7.613 0.253 -1.2728 2.1800 1.1913 5806TIP3 OH273991 3.408 4.913 9.070 0.3229 -0.2825 -0.2656 5806TIP3 H173992 3.380 5.004 9.057 -2.2956 -1.1440 -1.3813 5806TIP3 H273993 3.462 4.893 8.994 3.0070 0.9623 1.1687 5807TIP3 OH273994 2.691 9.055 12.073 0.1492 -0.3361 0.1789 5807TIP3 H173995 2.767 9.113 12.080 0.5281 -0.4489 -2.2914 5807TIP3 H273996 2.630 9.103 12.018 -0.5408 -1.3030 0.0862 5808TIP3 OH273997 11.582 9.704 13.155 -0.5583 0.1481 -0.2693 5808TIP3 H173998 11.536 9.780 13.118 -2.7267 -1.0930 -0.3482 5808TIP3 H273999 11.559 9.632 13.096 -0.0845 -0.9262 0.8150 5809TIP3 OH274000 8.747 8.470 0.707 -0.1299 -0.6558 0.4718 5809TIP3 H174001 8.840 8.469 0.730 -0.3946 -0.3151 1.6132 5809TIP3 H274002 8.739 8.540 0.643 0.1655 0.3634 1.5117 5810TIP3 OH274003 10.389 3.245 9.246 -0.0503 -0.2604 -0.4520 5810TIP3 H174004 10.315 3.295 9.283 0.3447 1.2290 -1.5764 5810TIP3 H274005 10.356 3.213 9.163 0.8443 1.2848 -1.4472 5811TIP3 OH274006 9.061 8.557 11.426 -0.5333 -0.3521 0.1920 5811TIP3 H174007 9.134 8.618 11.419 -1.7471 1.2472 1.0570 5811TIP3 H274008 8.995 8.603 11.478 -2.9682 -0.9721 -2.1381 5812TIP3 OH274009 10.585 7.493 0.408 -0.3117 0.4558 -0.5140 5812TIP3 H174010 10.639 7.444 0.470 1.9860 0.5251 -2.3424 5812TIP3 H274011 10.551 7.567 0.460 0.6753 -0.0366 0.9006 5813TIP3 OH274012 4.960 6.809 8.487 0.3344 0.3169 0.5928 5813TIP3 H174013 5.004 6.784 8.405 -2.1002 1.1691 -1.0763 5813TIP3 H274014 4.950 6.904 8.480 -0.4055 0.3313 1.6314 5814TIP3 OH274015 0.996 10.509 9.745 -0.3474 0.5173 0.6445 5814TIP3 H174016 0.953 10.450 9.684 -0.6635 0.6294 0.7566 5814TIP3 H274017 1.000 10.593 9.699 -0.0433 0.4514 0.5476 5815TIP3 OH274018 6.649 9.770 12.215 0.9016 0.2851 -0.0457 5815TIP3 H174019 6.637 9.691 12.268 0.3270 -0.2929 -1.0151 5815TIP3 H274020 6.569 9.820 12.229 0.9947 0.4031 0.0703 5816TIP3 OH274021 10.828 6.459 2.661 -0.7943 0.0447 0.0581 5816TIP3 H174022 10.901 6.438 2.718 0.5145 3.3365 -0.1842 5816TIP3 H274023 10.751 6.430 2.709 0.4023 0.3859 2.3391 5817TIP3 OH274024 2.953 10.634 13.066 0.5219 -0.2113 -0.2422 5817TIP3 H174025 3.032 10.681 13.093 1.7860 -1.4694 -1.5445 5817TIP3 H274026 2.961 10.626 12.971 -0.6364 -1.3132 -0.2814 5818TIP3 OH274027 8.569 5.008 13.239 0.1553 -0.4262 -0.2350 5818TIP3 H174028 8.664 5.013 13.231 0.1518 -0.2197 -0.1428 5818TIP3 H274029 8.551 4.915 13.256 0.5795 -0.0061 3.0368 5819TIP3 OH274030 11.588 8.944 12.747 -0.3864 0.2996 -0.2518 5819TIP3 H174031 11.633 9.029 12.745 -1.1613 0.7232 -0.4177 5819TIP3 H274032 11.561 8.929 12.656 -1.0627 0.3293 -0.0593 5820TIP3 OH274033 7.453 1.452 8.899 0.4237 -0.1715 -0.3335 5820TIP3 H174034 7.393 1.496 8.839 -1.3896 -2.0348 0.0033 5820TIP3 H274035 7.437 1.359 8.885 0.9714 -0.6765 2.0031 5821TIP3 OH274036 7.541 3.254 11.108 0.3479 0.9310 -0.0389 5821TIP3 H174037 7.616 3.213 11.065 -0.1541 1.7412 -1.7839 5821TIP3 H274038 7.513 3.322 11.047 -2.9656 -0.5316 -0.3237 5822TIP3 OH274039 3.403 7.187 4.636 0.0537 0.0062 -0.2870 5822TIP3 H174040 3.497 7.201 4.639 0.1755 -0.7734 -0.2396 5822TIP3 H274041 3.390 7.123 4.566 -0.1812 -1.6986 1.2174 5823TIP3 OH274042 1.001 8.301 10.672 -0.4367 0.0990 0.1282 5823TIP3 H174043 1.052 8.318 10.593 -1.1594 0.2298 -0.3203 5823TIP3 H274044 0.935 8.370 10.673 -1.1618 -0.5850 0.2194 5824TIP3 OH274045 3.101 7.862 9.562 -0.3599 0.0802 0.1927 5824TIP3 H174046 3.014 7.822 9.566 0.2861 -1.8047 -2.2396 5824TIP3 H274047 3.092 7.931 9.495 -0.6146 1.9017 1.9910 5825TIP3 OH274048 8.447 8.961 13.346 0.1117 -0.6840 0.0276 5825TIP3 H174049 8.426 9.046 13.386 -0.7147 -0.4852 -0.7925 5825TIP3 H274050 8.408 8.965 13.259 2.4091 -0.8869 -1.0737 5826TIP3 OH274051 8.220 7.563 13.170 -0.1124 -0.4558 0.0248 5826TIP3 H174052 8.271 7.523 13.240 -0.0367 -0.8148 -0.2269 5826TIP3 H274053 8.268 7.541 13.090 -0.5617 -0.6425 -0.1982 5827TIP3 OH274054 4.783 8.491 12.443 -0.5158 -0.2826 -0.0475 5827TIP3 H174055 4.782 8.396 12.433 -0.6107 -0.2958 0.0791 5827TIP3 H274056 4.874 8.512 12.464 -0.7355 -0.4793 1.1831 5828TIP3 OH274057 6.283 3.375 12.605 0.0071 0.2289 0.7875 5828TIP3 H174058 6.229 3.322 12.663 1.2841 -0.7008 1.1654 5828TIP3 H274059 6.373 3.348 12.624 0.5300 0.7301 -0.7998 5829TIP3 OH274060 9.137 7.970 12.932 -0.1884 -0.4100 -0.0881 5829TIP3 H174061 9.113 7.956 13.024 -2.9129 -0.0111 -0.6616 5829TIP3 H274062 9.150 7.882 12.898 0.5745 -0.5752 0.5854 5830TIP3 OH274063 0.557 9.276 10.246 0.7352 0.7781 -0.1117 5830TIP3 H174064 0.581 9.232 10.327 1.5041 0.6317 -0.4139 5830TIP3 H274065 0.466 9.302 10.259 0.0454 -1.4022 -0.1263 5831TIP3 OH274066 0.670 3.460 12.199 0.1175 -0.6821 -0.1347 5831TIP3 H174067 0.681 3.554 12.214 -0.6420 -0.6161 0.0538 5831TIP3 H274068 0.633 3.427 12.281 0.1918 -1.1081 -0.2704 5832TIP3 OH274069 4.541 9.949 10.963 -0.6327 0.3038 0.7186 5832TIP3 H174070 4.581 9.878 11.013 0.5894 -0.1650 -0.8236 5832TIP3 H274071 4.572 10.029 11.006 -0.0211 -0.0872 1.0217 5833TIP3 OH274072 1.813 8.334 12.670 0.1217 0.1870 0.1076 5833TIP3 H174073 1.752 8.261 12.681 2.0106 -1.6023 -0.6510 5833TIP3 H274074 1.796 8.367 12.582 -1.2239 1.1916 0.7107 5834TIP3 OH274075 4.906 6.789 8.761 -0.1466 0.0567 0.1895 5834TIP3 H174076 4.914 6.802 8.666 -1.3162 -2.7040 -0.3749 5834TIP3 H274077 4.961 6.713 8.779 0.4821 0.8673 1.8605 5835TIP3 OH274078 8.690 3.004 1.188 0.5626 -0.0500 0.4814 5835TIP3 H174079 8.617 3.013 1.126 2.3193 -0.1029 -1.7184 5835TIP3 H274080 8.673 2.922 1.233 -0.2877 -0.5150 -0.6338 5836TIP3 OH274081 5.215 2.771 10.935 0.1842 0.5932 0.1177 5836TIP3 H174082 5.224 2.859 10.897 -1.4042 0.5565 -0.4284 5836TIP3 H274083 5.237 2.712 10.864 0.3461 0.5385 0.2125 5837TIP3 OH274084 5.868 10.877 9.037 0.3938 0.2945 0.1254 5837TIP3 H174085 5.934 10.942 9.062 2.1816 -0.5088 -2.1243 5837TIP3 H274086 5.852 10.828 9.117 1.3993 1.4848 1.1058 5838TIP3 OH274087 4.468 9.573 2.811 -0.0276 0.1611 -0.4471 5838TIP3 H174088 4.409 9.500 2.829 -0.3997 -0.2132 -2.9118 5838TIP3 H274089 4.551 9.548 2.852 -0.7343 -0.6530 0.5287 5839TIP3 OH274090 11.154 9.470 13.199 -0.0008 0.5421 0.2162 5839TIP3 H174091 11.131 9.457 13.291 -0.1538 -0.1926 0.0755 5839TIP3 H274092 11.241 9.511 13.202 -0.7947 2.3048 0.7198 5840TIP3 OH274093 4.829 6.385 0.143 0.7478 -0.2674 -0.0453 5840TIP3 H174094 4.784 6.304 0.119 1.5151 -0.5529 -0.5771 5840TIP3 H274095 4.907 6.386 0.087 0.5987 0.9863 -0.2583 5841TIP3 OH274096 9.088 6.774 11.372 0.0548 0.0584 0.2095 5841TIP3 H174097 9.107 6.754 11.281 1.2373 -1.2353 0.7112 5841TIP3 H274098 9.056 6.692 11.409 -0.2167 0.5107 1.0093 5842TIP3 OH274099 8.327 10.468 2.218 -0.3260 -0.3410 0.5877 5842TIP3 H174100 8.303 10.462 2.310 -0.8478 0.5210 0.5253 5842TIP3 H274101 8.422 10.454 2.216 -0.2890 -0.1878 1.2803 5843TIP3 OH274102 4.144 2.562 11.334 -0.4107 -0.0503 0.2667 5843TIP3 H174103 4.090 2.608 11.398 -1.3836 -1.6622 0.6635 5843TIP3 H274104 4.213 2.521 11.386 -0.6527 -0.5746 0.1865 5844TIP3 OH274105 5.497 8.072 8.866 0.6435 -0.2545 -0.2163 5844TIP3 H174106 5.537 7.992 8.832 0.5497 -0.2638 -0.3082 5844TIP3 H274107 5.405 8.049 8.878 0.7312 -0.3318 0.3029 5845TIP3 OH274108 2.305 1.453 13.010 0.1190 0.2701 -0.0041 5845TIP3 H174109 2.364 1.378 13.000 -0.6223 -0.3605 0.2503 5845TIP3 H274110 2.225 1.416 13.047 -0.6927 0.9885 -0.9881 5846TIP3 OH274111 7.164 4.990 11.096 0.1625 -0.1334 -0.2209 5846TIP3 H174112 7.231 4.922 11.088 0.3686 0.1362 -0.7870 5846TIP3 H274113 7.096 4.950 11.151 0.3808 -0.7203 -0.3715 5847TIP3 OH274114 5.936 4.061 13.561 0.1212 0.4420 -0.0332 5847TIP3 H174115 5.975 4.031 13.642 0.1602 1.4750 0.3499 5847TIP3 H274116 5.945 3.987 13.501 0.4881 -0.1762 0.7639 5848TIP3 OH274117 3.019 0.656 0.535 -0.0914 -0.0602 0.5407 5848TIP3 H174118 2.943 0.599 0.550 0.2518 -0.8707 -0.7271 5848TIP3 H274119 2.992 0.713 0.463 0.1001 0.4171 0.8415 5849TIP3 OH274120 0.280 7.782 11.810 0.2733 0.0330 -0.1871 5849TIP3 H174121 0.360 7.763 11.861 0.6405 -0.8854 -1.0797 5849TIP3 H274122 0.209 7.745 11.863 0.7765 -2.0492 -0.8987 5850TIP3 OH274123 8.054 2.426 12.414 0.0387 0.3328 -0.2026 5850TIP3 H174124 8.009 2.488 12.357 -1.6771 0.3544 1.0877 5850TIP3 H274125 8.123 2.389 12.360 0.4107 2.5352 -1.3592 5851TIP3 OH274126 6.028 9.550 0.935 -0.5594 -0.0841 -0.5657 5851TIP3 H174127 5.937 9.569 0.915 -0.3535 0.3246 -1.1279 5851TIP3 H274128 6.077 9.582 0.860 0.0304 -0.5147 -0.3744 5852TIP3 OH274129 4.742 0.954 10.512 -0.2569 -0.1430 0.1283 5852TIP3 H174130 4.663 0.979 10.465 -0.5422 0.5144 0.9279 5852TIP3 H274131 4.736 0.858 10.521 0.0116 -0.3324 -1.4930 5853TIP3 OH274132 10.172 11.365 2.314 0.8031 -0.5769 0.2013 5853TIP3 H174133 10.116 11.289 2.303 0.2404 0.1615 -3.1315 5853TIP3 H274134 10.112 11.437 2.333 1.2039 -0.6241 1.8490 5854TIP3 OH274135 1.389 8.562 9.700 -0.4962 0.0046 -0.0607 5854TIP3 H174136 1.364 8.604 9.783 -1.1385 0.4891 -0.4893 5854TIP3 H274137 1.306 8.544 9.656 -0.1385 0.6534 -1.0362 5855TIP3 OH274138 0.686 3.617 10.050 0.1307 0.4209 0.1784 5855TIP3 H174139 0.752 3.553 10.077 -0.0839 -0.1423 -0.5959 5855TIP3 H274140 0.737 3.693 10.022 0.3719 0.8501 1.6925 5856TIP3 OH274141 8.421 6.957 10.244 -0.2961 0.1175 -0.1691 5856TIP3 H174142 8.468 6.879 10.275 -0.5350 0.0241 -0.0397 5856TIP3 H274143 8.410 6.943 10.150 -0.8880 -0.2961 -0.0407 5857TIP3 OH274144 2.312 11.313 12.640 0.4271 0.0893 -0.0090 5857TIP3 H174145 2.369 11.387 12.619 -0.4113 0.4604 -1.0376 5857TIP3 H274146 2.223 11.348 12.631 -0.0323 -0.2088 2.4700 5858TIP3 OH274147 8.441 10.000 11.682 -0.0708 -0.2440 -0.1231 5858TIP3 H174148 8.399 9.914 11.683 -0.7550 0.0144 2.7787 5858TIP3 H274149 8.384 10.055 11.736 1.0228 1.6916 -0.8584 5859TIP3 OH274150 8.193 9.083 9.120 -0.2727 0.9452 -0.1309 5859TIP3 H174151 8.187 8.998 9.078 1.4396 1.0085 -0.5492 5859TIP3 H274152 8.283 9.112 9.105 -0.6369 2.5582 0.5234 5860TIP3 OH274153 1.459 7.725 9.096 -0.1250 0.7682 -0.2874 5860TIP3 H174154 1.512 7.732 9.176 0.2748 0.1565 -0.4911 5860TIP3 H274155 1.506 7.779 9.032 -0.5551 1.4238 -0.0628 5861TIP3 OH274156 3.183 8.564 9.766 -0.2878 0.3192 -0.4692 5861TIP3 H174157 3.125 8.633 9.733 0.0745 0.8006 -0.1123 5861TIP3 H274158 3.261 8.610 9.796 -0.8808 0.0131 1.7685 5862TIP3 OH274159 1.424 7.142 11.881 -0.6369 -0.6541 -0.4569 5862TIP3 H174160 1.426 7.231 11.847 -0.2399 0.1388 1.4976 5862TIP3 H274161 1.359 7.145 11.952 0.0444 -1.6614 0.2401 5863TIP3 OH274162 9.248 8.582 9.712 -0.5575 0.1830 -0.4037 5863TIP3 H174163 9.339 8.589 9.683 -1.3117 0.9606 -2.8238 5863TIP3 H274164 9.210 8.515 9.657 -1.7795 0.8088 -0.3598 5864TIP3 OH274165 7.508 10.251 1.531 0.2191 0.6533 0.3530 5864TIP3 H174166 7.487 10.232 1.440 -0.1806 0.9089 0.3892 5864TIP3 H274167 7.425 10.279 1.570 0.1545 -0.4916 1.0706 5865TIP3 OH274168 5.388 7.161 4.246 -0.5072 -0.1632 -0.4422 5865TIP3 H174169 5.448 7.219 4.293 0.2272 0.0221 -1.5640 5865TIP3 H274170 5.382 7.198 4.158 -1.7617 -0.5616 -0.5354 5866TIP3 OH274171 9.682 6.631 9.074 -1.0649 -0.2487 -0.3816 5866TIP3 H174172 9.663 6.724 9.084 -1.2941 -0.1534 -1.6253 5866TIP3 H274173 9.639 6.590 9.149 1.5024 0.9160 1.9318 5867TIP3 OH274174 11.548 6.905 0.510 0.1623 -0.1608 -0.1038 5867TIP3 H174175 11.545 6.869 0.422 -0.2231 -0.8331 0.1743 5867TIP3 H274176 11.533 6.999 0.499 -3.3486 -0.6615 -0.4999 5868TIP3 OH274177 3.645 0.744 3.024 0.3676 -0.4167 -0.3632 5868TIP3 H174178 3.721 0.743 3.082 -0.3822 0.1241 0.6741 5868TIP3 H274179 3.635 0.835 2.998 2.5451 -1.0422 -3.9675 5869TIP3 OH274180 3.581 3.612 11.583 -0.4504 -0.6739 -0.1906 5869TIP3 H174181 3.514 3.556 11.623 0.1665 -0.3290 1.3865 5869TIP3 H274182 3.581 3.691 11.637 0.1437 -0.0176 -1.1370 5870TIP3 OH274183 6.645 9.152 9.675 -0.9854 -0.8099 -0.1562 5870TIP3 H174184 6.610 9.076 9.628 -1.1070 -0.3020 -0.9009 5870TIP3 H274185 6.661 9.217 9.607 0.2776 -0.5901 0.3120 5871TIP3 OH274186 8.335 5.098 12.031 0.0403 0.2621 0.3201 5871TIP3 H174187 8.320 5.045 11.953 0.1417 0.3960 0.2103 5871TIP3 H274188 8.379 5.038 12.092 0.5973 0.3603 0.0143 5872TIP3 OH274189 11.569 9.473 0.450 -1.0646 -0.2033 0.5419 5872TIP3 H174190 11.525 9.491 0.533 -0.2950 -0.9023 1.1130 5872TIP3 H274191 11.579 9.378 0.449 -0.8034 -0.1730 -0.2199 5873TIP3 OH274192 1.403 7.312 11.251 -0.0700 0.3161 0.1245 5873TIP3 H174193 1.493 7.290 11.276 -0.5390 0.7320 2.3208 5873TIP3 H274194 1.350 7.242 11.288 -0.7025 0.1377 -1.0608 5874TIP3 OH274195 5.776 2.333 11.951 -0.3017 0.0205 -0.0431 5874TIP3 H174196 5.738 2.385 11.881 -0.5992 -0.0578 0.0580 5874TIP3 H274197 5.739 2.245 11.938 1.3092 -0.5523 -1.0921 5875TIP3 OH274198 3.765 6.022 5.181 1.0780 -0.5207 0.0803 5875TIP3 H174199 3.832 6.061 5.237 0.0281 0.8820 0.4285 5875TIP3 H274200 3.707 5.976 5.242 -0.9239 2.2558 0.4787 5876TIP3 OH274201 6.901 6.070 10.069 -0.2185 -0.0268 0.1170 5876TIP3 H174202 6.874 6.087 10.159 -1.6370 -1.1548 -0.0627 5876TIP3 H274203 6.992 6.100 10.065 -0.1925 0.2137 1.8650 5877TIP3 OH274204 2.706 8.863 12.278 -0.0690 0.4572 0.1917 5877TIP3 H174205 2.684 8.945 12.234 -0.5195 0.8670 1.1613 5877TIP3 H274206 2.795 8.842 12.247 -0.6034 0.3891 -1.3936 5878TIP3 OH274207 4.823 5.410 8.965 -0.5886 -0.4105 -0.0038 5878TIP3 H174208 4.759 5.410 8.894 1.9654 -1.7753 -2.4846 5878TIP3 H274209 4.829 5.318 8.991 -0.3083 -0.1566 0.8644 5879TIP3 OH274210 2.236 7.499 11.145 -0.5138 0.2611 -0.2291 5879TIP3 H174211 2.149 7.521 11.112 -0.4645 1.4711 0.3978 5879TIP3 H274212 2.242 7.542 11.230 -0.7240 -2.9194 1.5903 5880TIP3 OH274213 5.044 11.552 12.220 0.3307 0.2563 -0.1141 5880TIP3 H174214 4.961 11.600 12.222 1.0600 1.5878 -0.1296 5880TIP3 H274215 5.024 11.471 12.173 -1.3265 -0.2175 1.2673 5881TIP3 OH274216 10.634 8.436 11.218 -1.1199 -0.0091 0.0753 5881TIP3 H174217 10.650 8.521 11.176 1.4751 -0.8109 -0.7784 5881TIP3 H274218 10.589 8.384 11.152 0.3843 -0.3541 -0.7109 5882TIP3 OH274219 6.157 2.634 0.617 -0.1955 0.2645 0.5230 5882TIP3 H174220 6.214 2.683 0.557 1.1681 0.0347 1.6092 5882TIP3 H274221 6.207 2.557 0.642 -1.1586 -0.1805 1.1648 5883TIP3 OH274222 8.132 2.018 2.291 -0.3004 0.3770 -0.5309 5883TIP3 H174223 8.207 1.960 2.302 -1.8159 -1.6716 -0.2212 5883TIP3 H274224 8.120 2.026 2.197 -0.5865 -0.5709 -0.5825 5884TIP3 OH274225 3.582 11.058 3.231 -0.1388 0.2021 -0.7061 5884TIP3 H174226 3.571 11.024 3.320 -0.5455 1.4786 -0.2468 5884TIP3 H274227 3.580 10.980 3.175 -1.1443 -0.5194 0.2875 5885TIP3 OH274228 2.253 2.755 10.612 -0.2105 -0.2411 -0.4151 5885TIP3 H174229 2.335 2.804 10.611 -0.5203 0.2815 -0.7595 5885TIP3 H274230 2.185 2.822 10.617 -0.6193 -0.6494 3.8084 5886TIP3 OH274231 11.241 5.021 9.571 0.2971 -0.2730 0.5711 5886TIP3 H174232 11.231 5.029 9.666 2.8909 0.4297 0.8446 5886TIP3 H274233 11.325 4.977 9.560 0.9308 1.3379 -1.4176 5887TIP3 OH274234 3.693 1.668 9.573 -0.4665 0.1378 0.3841 5887TIP3 H174235 3.603 1.643 9.552 -0.3473 -0.1848 0.2555 5887TIP3 H274236 3.733 1.589 9.607 0.2834 -0.2189 -1.2159 5888TIP3 OH274237 5.509 11.493 8.330 -0.0315 0.1322 0.0032 5888TIP3 H174238 5.583 11.550 8.353 -1.0129 0.9583 1.2459 5888TIP3 H274239 5.458 11.543 8.267 0.5439 -0.5074 -0.9803 5889TIP3 OH274240 8.780 10.787 4.335 -0.1854 -0.4733 -0.1675 5889TIP3 H174241 8.707 10.842 4.305 -0.6529 -0.7230 0.4733 5889TIP3 H274242 8.823 10.841 4.402 2.6020 1.2926 -3.0995 5890TIP3 OH274243 5.435 11.403 8.894 -0.5242 0.4670 -0.3618 5890TIP3 H174244 5.526 11.378 8.882 -0.5993 0.0051 -0.0159 5890TIP3 H274245 5.421 11.474 8.832 -0.0773 0.1817 -0.7947 5891TIP3 OH274246 5.732 8.854 9.644 0.1160 0.1166 0.3856 5891TIP3 H174247 5.757 8.763 9.661 -0.0847 -0.0214 -0.0306 5891TIP3 H274248 5.642 8.849 9.614 0.0916 0.4592 0.3916 5892TIP3 OH274249 10.412 9.281 9.174 0.0559 -0.5514 -0.0329 5892TIP3 H174250 10.497 9.314 9.146 0.0530 -0.7507 -0.2834 5892TIP3 H274251 10.354 9.296 9.100 0.0578 -1.1180 -0.1574 5893TIP3 OH274252 6.054 9.332 9.071 -0.7611 -0.2277 0.7930 5893TIP3 H174253 6.048 9.250 9.023 -0.2557 0.1299 0.1081 5893TIP3 H274254 6.029 9.399 9.007 2.1686 0.5029 0.2850 5894TIP3 OH274255 10.801 7.845 11.950 -0.0658 -0.5795 -0.0537 5894TIP3 H174256 10.879 7.899 11.960 -0.0505 -0.7376 0.7632 5894TIP3 H274257 10.817 7.794 11.871 1.9065 -2.6127 1.5310 5895TIP3 OH274258 1.161 2.701 11.867 -0.2564 -0.2847 -0.2014 5895TIP3 H174259 1.233 2.652 11.828 -0.5965 -1.0405 0.0951 5895TIP3 H274260 1.090 2.637 11.873 -1.1029 0.5546 -0.9081 5896TIP3 OH274261 9.766 3.681 12.181 -0.4417 0.3535 -1.1234 5896TIP3 H174262 9.822 3.726 12.245 1.2278 -2.8538 -0.1170 5896TIP3 H274263 9.827 3.626 12.132 -2.3429 -0.7778 -2.3001 5897TIP3 OH274264 0.497 8.344 8.851 0.6351 0.7365 0.1213 5897TIP3 H174265 0.419 8.374 8.803 -0.8261 -4.4136 -1.4734 5897TIP3 H274266 0.571 8.378 8.800 -0.7846 0.7651 -2.0874 5898TIP3 OH274267 9.527 8.073 10.443 0.2014 0.4376 0.2189 5898TIP3 H174268 9.518 8.007 10.374 2.4594 2.0562 -1.8078 5898TIP3 H274269 9.493 8.031 10.522 -0.0564 -2.4785 -1.3198 5899TIP3 OH274270 4.899 3.168 12.631 -0.2233 -0.4896 0.0750 5899TIP3 H174271 4.973 3.162 12.691 0.6707 1.7144 -0.6851 5899TIP3 H274272 4.937 3.153 12.544 -0.3165 1.9574 -0.4650 5900TIP3 OH274273 3.054 6.660 0.661 -0.4020 -0.3698 -0.8569 5900TIP3 H174274 2.981 6.709 0.623 -0.6306 -0.8515 -1.0561 5900TIP3 H274275 3.064 6.695 0.749 -0.2158 0.3977 -1.1730 5901TIP3 OH274276 4.598 5.123 9.438 -0.2610 0.5030 -0.1197 5901TIP3 H174277 4.503 5.132 9.432 -0.4346 -0.7649 0.4244 5901TIP3 H274278 4.630 5.152 9.352 -1.1613 0.6758 -0.4118 5902TIP3 OH274279 6.935 0.688 10.220 0.6388 0.1225 -0.7190 5902TIP3 H174280 6.854 0.646 10.193 0.5083 -0.3962 0.4393 5902TIP3 H274281 6.960 0.644 10.301 0.8991 1.7567 0.1338 5903TIP3 OH274282 2.759 9.800 1.642 -0.0817 0.1985 -0.1544 5903TIP3 H174283 2.840 9.751 1.629 0.4588 1.0592 -0.0927 5903TIP3 H274284 2.787 9.888 1.667 -1.0237 -0.1181 2.3526 5904TIP3 OH274285 2.405 4.909 11.800 -0.1548 -0.2291 -0.0043 5904TIP3 H174286 2.320 4.927 11.840 0.2867 -0.3712 1.0359 5904TIP3 H274287 2.415 4.814 11.806 0.4199 -0.1365 0.6095 5905TIP3 OH274288 5.980 6.653 1.009 -1.0651 -0.0702 0.2143 5905TIP3 H174289 5.933 6.672 1.090 -0.7375 -0.5197 0.5182 5905TIP3 H274290 6.067 6.625 1.038 -0.3049 1.5434 -0.3504 5906TIP3 OH274291 0.948 1.465 12.517 -0.2237 -0.9029 -0.5581 5906TIP3 H174292 0.906 1.550 12.526 1.5802 0.4853 -3.7069 5906TIP3 H274293 0.967 1.438 12.607 -2.6872 0.9667 0.6566 5907TIP3 OH274294 1.686 0.212 11.394 0.4674 -0.3350 0.3246 5907TIP3 H174295 1.614 0.186 11.452 0.2052 -2.4147 -0.8488 5907TIP3 H274296 1.765 0.188 11.442 0.3053 -0.5035 0.5083 5908TIP3 OH274297 6.080 4.444 12.519 0.4255 0.2484 -0.1180 5908TIP3 H174298 6.063 4.531 12.482 -0.5937 -0.2434 -0.8665 5908TIP3 H274299 6.092 4.460 12.613 -1.6013 1.0198 0.0798 5909TIP3 OH274300 1.888 4.109 12.026 -0.6092 0.4870 -0.3660 5909TIP3 H174301 1.934 4.177 12.076 0.5908 0.0408 -0.8237 5909TIP3 H274302 1.958 4.054 11.990 -1.5374 -0.8065 -0.2797 5910TIP3 OH274303 10.106 1.773 0.833 0.7830 0.4557 -0.4514 5910TIP3 H174304 10.076 1.751 0.745 -0.1822 -0.3445 0.0592 5910TIP3 H274305 10.194 1.736 0.839 0.4710 -0.3454 -0.7449 5911TIP3 OH274306 4.833 9.170 9.210 0.1551 -0.3994 0.0736 5911TIP3 H174307 4.812 9.242 9.270 -1.2004 -1.1087 0.4764 5911TIP3 H274308 4.919 9.194 9.174 0.6291 0.4385 1.6764 5912TIP3 OH274309 4.652 7.924 9.739 -0.6238 -0.2352 -0.0798 5912TIP3 H174310 4.662 7.829 9.745 -0.5350 -0.2122 0.1203 5912TIP3 H274311 4.640 7.953 9.829 -1.5483 -0.1584 -0.2157 5913TIP3 OH274312 10.428 8.333 8.859 0.0487 0.0766 0.0512 5913TIP3 H174313 10.366 8.266 8.831 -0.8493 0.2353 1.5775 5913TIP3 H274314 10.499 8.328 8.795 -1.9036 0.4848 -2.3078 5914TIP3 OH274315 3.729 8.500 9.101 0.5849 0.2895 -0.2569 5914TIP3 H174316 3.746 8.518 9.008 0.6821 1.0264 -0.1084 5914TIP3 H274317 3.638 8.472 9.104 0.4966 0.5359 -0.5439 5915TIP3 OH274318 5.777 7.925 1.964 -0.3175 -0.0333 -0.1667 5915TIP3 H174319 5.717 7.922 1.889 -2.1374 -0.0366 1.2223 5915TIP3 H274320 5.764 7.841 2.008 -1.1620 0.9250 1.5048 5916TIP3 OH274321 7.514 11.575 13.319 0.3000 -0.0437 -0.0329 5916TIP3 H174322 7.444 11.510 13.317 -0.5355 0.8252 -1.2521 5916TIP3 H274323 7.553 11.570 13.232 1.7877 -0.5226 0.6394 5917TIP3 OH274324 10.607 11.351 0.484 0.4699 0.2476 -0.9300 5917TIP3 H174325 10.668 11.418 0.452 1.3123 -0.5621 -1.0568 5917TIP3 H274326 10.660 11.272 0.491 -0.3498 -0.2457 -0.1192 5918TIP3 OH274327 3.740 7.738 9.303 0.1418 0.4840 0.1717 5918TIP3 H174328 3.826 7.709 9.333 -1.2012 -1.2072 2.7937 5918TIP3 H274329 3.729 7.698 9.217 1.6827 0.1236 0.1175 5919TIP3 OH274330 0.230 7.153 10.918 0.3489 -0.1887 0.6454 5919TIP3 H174331 0.202 7.062 10.907 1.1358 -0.3842 0.1775 5919TIP3 H274332 0.322 7.152 10.894 -0.0665 1.0929 -1.1573 5920TIP3 OH274333 6.502 5.275 13.434 -0.1686 -0.1174 -0.0205 5920TIP3 H174334 6.433 5.339 13.412 -1.4619 0.0741 3.8421 5920TIP3 H274335 6.454 5.196 13.457 0.8404 -0.1253 2.3231 5921TIP3 OH274336 9.916 7.411 10.337 -0.8143 0.9726 0.3610 5921TIP3 H174337 9.920 7.407 10.241 1.6507 -0.1926 0.4328 5921TIP3 H274338 9.825 7.389 10.358 -0.8098 -1.4159 -1.6677 5922TIP3 OH274339 9.897 10.111 12.409 -0.2609 0.0408 0.3881 5922TIP3 H174340 9.990 10.091 12.417 0.0249 1.0997 -0.1327 5922TIP3 H274341 9.866 10.058 12.335 0.9084 2.7539 -2.2369 5923TIP3 OH274342 5.603 9.092 10.756 -0.0541 0.0581 0.6348 5923TIP3 H174343 5.682 9.062 10.802 0.0227 0.3606 0.7056 5923TIP3 H274344 5.553 9.139 10.822 -0.2459 -0.0446 0.5641 5924TIP3 OH274345 0.871 7.480 9.202 0.3071 -0.3110 0.0051 5924TIP3 H174346 0.827 7.408 9.247 -3.2959 0.1879 -2.3132 5924TIP3 H274347 0.860 7.555 9.261 0.2797 -0.7261 0.5368 5925TIP3 OH274348 4.689 0.512 11.318 0.6782 0.1623 -0.0007 5925TIP3 H174349 4.630 0.438 11.302 -0.4320 1.1150 -0.4542 5925TIP3 H274350 4.764 0.473 11.364 0.5156 -1.3758 -0.9562 5926TIP3 OH274351 8.560 9.869 9.860 0.1914 -0.5221 -0.2465 5926TIP3 H174352 8.554 9.775 9.880 -0.7594 -0.0432 1.9271 5926TIP3 H274353 8.520 9.913 9.935 -0.7776 1.5977 -1.8810 5927TIP3 OH274354 1.103 5.893 13.446 0.3253 0.2664 -0.4108 5927TIP3 H174355 1.138 5.929 13.365 1.4959 -2.4611 -1.1859 5927TIP3 H274356 1.129 5.802 13.447 -2.1185 -0.5550 1.6742 5928TIP3 OH274357 0.826 8.398 4.277 -0.1694 -0.1143 -0.3882 5928TIP3 H174358 0.845 8.490 4.257 1.8778 -0.8657 -2.2827 5928TIP3 H274359 0.750 8.402 4.336 -1.2218 2.7251 -1.7264 5929TIP3 OH274360 8.551 3.680 9.529 -0.2273 -0.0171 -0.2430 5929TIP3 H174361 8.475 3.627 9.555 0.4320 -0.3134 1.1371 5929TIP3 H274362 8.524 3.720 9.446 -1.9803 0.0628 0.3142 5930TIP3 OH274363 1.965 6.232 2.298 -0.1315 0.0307 0.0607 5930TIP3 H174364 2.036 6.289 2.326 -1.7787 2.6190 -0.6574 5930TIP3 H274365 1.944 6.261 2.209 -1.1195 -1.6910 -0.3312 5931TIP3 OH274366 1.966 0.642 11.234 -0.7134 0.2179 -0.3518 5931TIP3 H174367 1.985 0.548 11.229 -0.0091 0.3921 -1.0890 5931TIP3 H274368 2.042 0.684 11.196 -2.5161 0.9475 -3.5646 5932TIP3 OH274369 2.965 9.754 9.067 0.1831 -0.6305 -0.6341 5932TIP3 H174370 3.001 9.728 8.982 0.7002 0.8458 -0.8920 5932TIP3 H274371 2.986 9.681 9.125 -0.0230 -1.5811 -1.7237 5933TIP3 OH274372 4.102 2.587 11.073 -0.3544 0.2749 -0.2565 5933TIP3 H174373 4.124 2.595 11.165 -0.6960 -0.6444 -0.0895 5933TIP3 H274374 4.056 2.668 11.052 1.0853 1.1880 -0.0235 5934TIP3 OH274375 2.886 8.368 10.419 -0.0692 0.2453 -0.8920 5934TIP3 H174376 2.895 8.458 10.387 0.4288 0.2068 -0.8712 5934TIP3 H274377 2.886 8.377 10.514 1.3916 0.1146 -0.8527 5935TIP3 OH274378 9.643 10.758 3.242 0.1149 -0.0813 -0.2628 5935TIP3 H174379 9.635 10.744 3.337 1.8198 -1.9388 -0.3285 5935TIP3 H274380 9.733 10.788 3.230 -0.3493 0.9899 -1.2483 5936TIP3 OH274381 -0.016 7.624 8.783 -0.0937 -0.2741 0.2029 5936TIP3 H174382 0.019 7.547 8.738 0.2970 -1.7612 2.8033 5936TIP3 H274383 0.061 7.678 8.800 -0.0015 -0.4499 0.3568 5937TIP3 OH274384 2.085 4.825 9.233 0.2793 0.4217 0.1803 5937TIP3 H174385 2.065 4.825 9.140 0.3351 0.1904 0.1659 5937TIP3 H274386 2.174 4.789 9.238 0.0702 -0.0858 0.3604 5938TIP3 OH274387 10.252 9.131 10.002 0.0659 1.2422 -0.0296 5938TIP3 H174388 10.329 9.186 10.015 0.4499 0.4080 1.5037 5938TIP3 H274389 10.231 9.097 10.089 -1.6447 0.9118 -0.5215 5939TIP3 OH274390 11.370 7.975 8.944 -0.2741 -0.2043 -0.4562 5939TIP3 H174391 11.445 7.978 9.004 -0.8275 -1.1109 0.3222 5939TIP3 H274392 11.397 7.915 8.875 -0.1575 -0.2758 -0.3497 5940TIP3 OH274393 2.075 4.547 10.609 0.0771 -0.0532 -0.0368 5940TIP3 H174394 2.035 4.483 10.667 -0.1873 -0.2421 -0.4230 5940TIP3 H274395 2.018 4.624 10.613 0.2264 0.0494 0.1855 5941TIP3 OH274396 0.498 9.644 8.314 -0.1403 -0.1496 0.9896 5941TIP3 H174397 0.453 9.728 8.315 -0.5576 -0.2517 -1.4348 5941TIP3 H274398 0.435 9.582 8.352 -1.9689 -0.1868 -1.8023 5942TIP3 OH274399 2.028 9.872 10.296 0.7494 0.1936 -0.0799 5942TIP3 H174400 2.019 9.943 10.359 2.0470 -2.3122 3.2002 5942TIP3 H274401 1.939 9.857 10.264 0.2623 2.3945 0.0259 5943TIP3 OH274402 4.887 4.267 10.642 -0.1136 -0.5226 -0.0279 5943TIP3 H174403 4.795 4.244 10.653 -0.1218 -0.0840 0.9246 5943TIP3 H274404 4.891 4.360 10.664 0.3857 -0.2753 -1.1068 5944TIP3 OH274405 4.550 10.875 9.675 0.0671 -0.2505 -0.5636 5944TIP3 H174406 4.577 10.964 9.697 0.0553 -0.5224 0.6224 5944TIP3 H274407 4.632 10.827 9.666 0.1360 0.1745 -2.6663 5945TIP3 OH274408 10.337 9.622 10.016 0.0402 -0.5002 0.6362 5945TIP3 H174409 10.407 9.647 9.956 -0.7379 -0.4086 -0.2624 5945TIP3 H274410 10.373 9.550 10.067 0.6273 -0.7463 -0.1149 5946TIP3 OH274411 4.159 11.431 12.966 0.0716 -0.8770 0.1659 5946TIP3 H174412 4.137 11.357 13.023 0.5702 -1.5058 -0.4463 5946TIP3 H274413 4.075 11.465 12.936 -0.1511 -1.3938 0.2018 5947TIP3 OH274414 6.182 2.984 10.305 -0.2365 -0.1539 0.4451 5947TIP3 H174415 6.238 2.932 10.363 0.7506 -1.1446 -1.2902 5947TIP3 H274416 6.093 2.952 10.322 0.4223 -3.4181 -1.3542 5948TIP3 OH274417 2.521 11.436 11.967 0.4682 0.2433 -0.3592 5948TIP3 H174418 2.575 11.435 11.888 -0.9896 -1.3552 -1.3967 5948TIP3 H274419 2.439 11.396 11.941 -1.2405 2.4664 1.1986 5949TIP3 OH274420 4.948 11.038 9.224 -0.1734 -0.0700 -0.1810 5949TIP3 H174421 4.912 10.991 9.148 2.1646 0.6634 -1.8505 5949TIP3 H274422 5.006 10.975 9.266 -1.5301 -0.5026 1.1273 5950TIP3 OH274423 1.808 0.251 10.336 -0.0088 0.5613 -0.0675 5950TIP3 H174424 1.870 0.293 10.395 -0.1130 0.5647 0.0397 5950TIP3 H274425 1.723 0.285 10.362 -0.0969 0.2760 0.0280 5951TIP3 OH274426 4.175 9.256 2.763 0.0758 -0.1273 -0.4780 5951TIP3 H174427 4.102 9.274 2.703 -1.3735 -2.7344 0.3482 5951TIP3 H274428 4.180 9.334 2.818 -2.1844 0.1277 -0.5204 5952TIP3 OH274429 1.630 8.344 9.170 -0.0329 0.1966 -0.1836 5952TIP3 H174430 1.668 8.402 9.103 -0.6360 1.3799 0.4759 5952TIP3 H274431 1.601 8.267 9.121 2.5440 -0.4798 -0.8193 5953TIP3 OH274432 3.254 8.275 13.146 0.1427 0.2211 -0.6922 5953TIP3 H174433 3.321 8.228 13.195 -0.7412 -0.2778 0.0675 5953TIP3 H274434 3.233 8.218 13.072 0.7990 0.5404 -1.1306 5954TIP3 OH274435 6.373 9.077 12.442 0.0955 0.5695 -0.2995 5954TIP3 H174436 6.341 9.133 12.370 1.0576 -1.6990 -2.6505 5954TIP3 H274437 6.448 9.124 12.477 -1.0433 2.2441 0.0081 5955TIP3 OH274438 10.756 3.602 8.913 0.4970 -0.4223 -0.2122 5955TIP3 H174439 10.760 3.539 8.841 0.0812 1.0066 -1.5169 5955TIP3 H274440 10.665 3.596 8.944 0.2363 0.0895 -0.8594 5956TIP3 OH274441 1.886 0.557 13.557 0.4410 -0.0284 0.2020 5956TIP3 H174442 1.796 0.546 13.526 0.0721 0.7455 0.9604 5956TIP3 H274443 1.878 0.555 13.653 1.1493 0.6110 0.2815 5957TIP3 OH274444 10.151 6.984 11.199 0.0973 -0.1888 -0.3082 5957TIP3 H174445 10.188 6.900 11.223 0.3047 0.4116 1.6369 5957TIP3 H274446 10.056 6.970 11.202 0.1127 -0.0965 1.1234 5958TIP3 OH274447 3.567 6.846 1.907 0.5502 0.2084 -0.2509 5958TIP3 H174448 3.594 6.854 1.998 -0.4755 -0.1240 0.1016 5958TIP3 H274449 3.601 6.762 1.878 1.6071 0.6880 -0.4513 5959TIP3 OH274450 8.669 9.607 11.888 0.3623 0.0426 -0.0715 5959TIP3 H174451 8.697 9.618 11.979 1.9659 1.0449 -0.6491 5959TIP3 H274452 8.673 9.513 11.873 1.7131 -0.0033 0.4261 5960TIP3 OH274453 4.331 2.722 11.195 0.5826 0.1361 0.1064 5960TIP3 H174454 4.249 2.769 11.212 0.1657 -0.6868 0.4281 5960TIP3 H274455 4.387 2.787 11.153 -0.2726 0.6857 -0.2284 5961TIP3 OH274456 6.218 11.589 10.467 -0.0134 -0.6909 -0.0383 5961TIP3 H174457 6.308 11.566 10.488 0.0510 0.2216 0.7701 5961TIP3 H274458 6.223 11.680 10.437 -0.5467 -0.9424 -0.9344 5962TIP3 OH274459 6.962 1.732 9.927 -0.2868 -0.3483 -0.7617 5962TIP3 H174460 6.921 1.658 9.973 -0.4269 0.3007 0.1878 5962TIP3 H274461 6.904 1.750 9.854 -2.2029 1.0606 0.9924 5963TIP3 OH274462 5.877 0.391 4.051 0.2176 0.4861 0.5390 5963TIP3 H174463 5.813 0.339 4.003 -0.9403 1.5269 0.8945 5963TIP3 H274464 5.906 0.335 4.123 1.6042 -0.9076 -1.0136 5964TIP3 OH274465 9.924 9.418 13.018 0.2944 -0.2072 -0.0865 5964TIP3 H174466 9.832 9.393 13.007 0.4020 -0.2157 -1.1252 5964TIP3 H274467 9.971 9.360 12.958 0.9268 0.0994 0.1112 5965TIP3 OH274468 0.135 0.174 12.425 -0.1274 -0.2656 0.0155 5965TIP3 H174469 0.219 0.132 12.444 -0.2759 -0.9151 -0.7046 5965TIP3 H274470 0.079 0.151 12.499 0.1487 -0.3550 0.1985 5966TIP3 OH274471 3.341 3.395 4.007 -0.4259 0.2572 0.1984 5966TIP3 H174472 3.361 3.487 4.024 -0.2907 -0.0639 2.0250 5966TIP3 H274473 3.246 3.390 4.009 -0.4234 0.2910 0.6387 5967TIP3 OH274474 2.993 10.552 11.557 0.3407 0.2327 0.5153 5967TIP3 H174475 3.060 10.484 11.564 0.0078 -0.1331 0.2120 5967TIP3 H274476 2.921 10.510 11.510 0.2787 0.9025 -0.0167 5968TIP3 OH274477 6.156 0.365 11.115 0.3382 0.5195 1.2579 5968TIP3 H174478 6.207 0.302 11.167 1.0316 -0.5503 -0.5798 5968TIP3 H274479 6.065 0.338 11.127 0.6480 -1.3334 0.0508 5969TIP3 OH274480 6.762 1.899 10.446 -1.1791 -0.5211 -0.5130 5969TIP3 H174481 6.806 1.984 10.440 -0.3648 -0.9316 -0.5665 5969TIP3 H274482 6.761 1.866 10.356 0.1539 -1.3511 -0.2647 5970TIP3 OH274483 4.511 8.287 10.774 -0.3758 0.4385 0.2344 5970TIP3 H174484 4.497 8.202 10.732 1.3272 0.0082 0.4412 5970TIP3 H274485 4.603 8.286 10.800 -0.0767 2.6421 -0.4347 5971TIP3 OH274486 7.166 10.391 10.815 -0.1650 -0.6954 0.1169 5971TIP3 H174487 7.127 10.347 10.891 -1.1440 -0.5874 -0.3134 5971TIP3 H274488 7.179 10.481 10.845 -0.1466 -0.7560 0.2962 5972TIP3 OH274489 8.738 7.510 10.587 0.8119 0.0857 -0.1445 5972TIP3 H174490 8.763 7.446 10.520 0.9894 -0.5994 0.5620 5972TIP3 H274491 8.738 7.594 10.541 1.5093 -0.2935 -0.8626 5973TIP3 OH274492 4.670 3.724 10.211 -0.4005 0.0518 -0.0258 5973TIP3 H174493 4.620 3.651 10.175 -0.4887 0.2127 -0.2274 5973TIP3 H274494 4.736 3.682 10.266 0.0364 -0.2248 -0.7453 5974TIP3 OH274495 6.887 0.159 10.663 0.3378 -0.6831 -0.2178 5974TIP3 H174496 6.903 0.253 10.653 0.4645 -0.7861 -1.0454 5974TIP3 H274497 6.849 0.150 10.751 1.4573 -0.0012 0.3702 5975TIP3 OH274498 5.324 7.783 12.433 -0.8127 -0.1862 -0.1547 5975TIP3 H174499 5.249 7.780 12.492 -1.0713 0.1152 -0.4651 5975TIP3 H274500 5.400 7.791 12.491 -1.1020 0.6925 0.1215 5976TIP3 OH274501 5.352 6.997 10.776 -0.4217 -0.5691 -0.0669 5976TIP3 H174502 5.436 7.042 10.768 -0.4137 -0.0763 2.1677 5976TIP3 H274503 5.296 7.038 10.710 0.9676 -0.7363 -1.4282 5977TIP3 OH274504 0.239 3.941 12.354 -0.7278 0.1067 0.0282 5977TIP3 H174505 0.214 3.879 12.423 -0.3462 1.0021 0.9924 5977TIP3 H274506 0.301 4.000 12.396 0.4445 -0.0419 -1.4238 5978TIP3 OH274507 3.649 9.970 10.449 0.2734 -0.5239 0.2368 5978TIP3 H174508 3.735 9.985 10.487 0.4857 0.8434 -0.7131 5978TIP3 H274509 3.665 9.966 10.354 -0.7149 -0.0777 0.0382 5979TIP3 OH274510 4.735 6.004 10.809 -0.5405 -0.4959 -0.1141 5979TIP3 H174511 4.694 6.007 10.723 0.1495 0.5446 -0.4213 5979TIP3 H274512 4.822 5.966 10.793 -0.8392 -1.4037 0.3218 5980TIP3 OH274513 5.665 7.514 9.795 -0.2459 -0.7267 -0.2168 5980TIP3 H174514 5.639 7.606 9.792 -0.2178 -0.7263 -0.5151 5980TIP3 H274515 5.676 7.490 9.703 1.8282 -0.4458 -0.0807 5981TIP3 OH274516 6.147 0.447 13.171 0.4374 -0.4478 0.0948 5981TIP3 H174517 6.239 0.434 13.195 -0.2143 -3.1278 1.5572 5981TIP3 H274518 6.103 0.466 13.254 -0.6643 -1.6942 -0.1733 5982TIP3 OH274519 7.726 2.588 12.478 0.1571 -0.1383 0.0959 5982TIP3 H174520 7.671 2.569 12.401 0.5329 -1.2992 0.0966 5982TIP3 H274521 7.666 2.584 12.552 -0.3626 1.7292 -0.1675 5983TIP3 OH274522 0.703 6.655 12.126 -0.2102 0.2888 0.1322 5983TIP3 H174523 0.761 6.684 12.196 -0.4228 0.9430 0.0443 5983TIP3 H274524 0.670 6.736 12.087 -1.2677 -0.0731 0.2532 5984TIP3 OH274525 5.000 8.552 11.294 -0.2746 0.1042 -0.0234 5984TIP3 H174526 5.073 8.613 11.286 -1.3882 1.8412 1.7961 5984TIP3 H274527 4.978 8.528 11.204 1.0632 1.3731 -0.7318 5985TIP3 OH274528 3.137 9.973 9.160 -0.3854 0.3958 0.2905 5985TIP3 H174529 3.131 10.020 9.244 1.3582 -1.2215 1.4009 5985TIP3 H274530 3.054 9.924 9.154 -0.4231 0.3310 1.2155 5986TIP3 OH274531 9.214 5.543 9.113 -0.4208 -0.4519 -0.8310 5986TIP3 H174532 9.179 5.610 9.055 0.7707 -1.1475 -2.4456 5986TIP3 H274533 9.197 5.461 9.067 1.4291 -0.9426 -0.7264 5987TIP3 OH274534 6.331 7.863 12.030 0.3228 0.0989 -0.7563 5987TIP3 H174535 6.250 7.879 11.982 -0.3548 0.1397 0.3837 5987TIP3 H274536 6.370 7.949 12.042 -1.5008 0.6371 2.1859 5988TIP3 OH274537 10.730 6.717 9.903 -0.0921 -0.1361 -0.4123 5988TIP3 H174538 10.643 6.752 9.883 0.0555 -0.1005 -1.0164 5988TIP3 H274539 10.783 6.740 9.827 0.9024 1.3270 0.6600 5989TIP3 OH274540 8.613 3.491 9.889 -0.1195 0.0888 0.3458 5989TIP3 H174541 8.586 3.571 9.934 -1.4132 0.8747 -1.6964 5989TIP3 H274542 8.588 3.420 9.948 -2.2246 1.0516 0.6842 5990TIP3 OH274543 0.835 7.486 11.031 0.5974 0.0484 0.6139 5990TIP3 H174544 0.875 7.545 11.095 -0.9360 0.6987 1.0385 5990TIP3 H274545 0.904 7.468 10.968 1.4209 1.4343 1.0704 5991TIP3 OH274546 5.951 4.575 0.018 -0.0452 -0.3017 -0.1400 5991TIP3 H174547 5.917 4.567 0.107 0.2137 -0.5911 -0.0630 5991TIP3 H274548 5.931 4.491 -0.023 2.1256 -1.2055 0.4627 5992TIP3 OH274549 5.042 10.736 13.128 -0.3432 0.0753 0.0817 5992TIP3 H174550 4.954 10.764 13.105 0.3188 1.2281 -1.1799 5992TIP3 H274551 5.077 10.698 13.048 0.8389 1.0637 0.1042 5993TIP3 OH274552 4.004 6.780 11.150 0.1957 -0.2561 -0.6027 5993TIP3 H174553 4.094 6.801 11.174 -0.1976 -0.0197 0.7703 5993TIP3 H274554 3.960 6.864 11.144 -0.5290 -0.4557 1.3197 5994TIP3 OH274555 6.677 2.788 9.414 -0.2528 0.1779 -0.3729 5994TIP3 H174556 6.627 2.860 9.376 1.0326 1.3812 0.1235 5994TIP3 H274557 6.654 2.789 9.507 -0.3752 -0.1822 -0.3983 5995TIP3 OH274558 2.651 0.609 11.238 0.8868 0.1891 0.1943 5995TIP3 H174559 2.745 0.611 11.219 0.9341 2.3507 0.4003 5995TIP3 H274560 2.620 0.696 11.215 -0.2320 0.9963 3.9903 5996TIP3 OH274561 11.402 9.941 12.206 0.1288 0.3842 0.0360 5996TIP3 H174562 11.384 9.975 12.293 0.8763 0.2540 0.2482 5996TIP3 H274563 11.408 9.846 12.217 1.5450 0.4594 0.1047 5997TIP3 OH274564 4.466 8.869 3.270 -0.3787 0.6536 0.4482 5997TIP3 H174565 4.547 8.849 3.316 2.1575 2.4004 -2.8394 5997TIP3 H274566 4.455 8.796 3.209 0.2822 1.6535 -0.9199 5998TIP3 OH274567 8.047 0.186 9.872 -0.1209 -1.0485 0.4459 5998TIP3 H174568 7.996 0.262 9.898 -2.8758 -3.0245 1.3284 5998TIP3 H274569 8.062 0.197 9.778 -3.3917 -0.9300 -0.1638 5999TIP3 OH274570 1.774 5.386 2.777 0.3314 0.1383 -0.5348 5999TIP3 H174571 1.837 5.318 2.753 0.0833 0.2259 -1.4565 5999TIP3 H274572 1.828 5.465 2.789 0.5493 -0.0831 -0.0088 6000TIP3 OH274573 3.840 1.128 11.371 0.1448 -0.0002 0.3093 6000TIP3 H174574 3.769 1.178 11.331 1.7697 -0.7281 -4.1457 6000TIP3 H274575 3.799 1.047 11.401 -1.2625 0.6354 0.1792 6001TIP3 OH274576 9.997 1.212 1.552 -0.5846 -0.0733 0.1832 6001TIP3 H174577 10.031 1.177 1.634 0.4808 0.8503 0.1608 6001TIP3 H274578 9.947 1.290 1.578 -0.5609 0.0089 -0.0107 6002TIP3 OH274579 4.727 10.172 10.841 -0.1621 -0.3165 -0.3862 6002TIP3 H174580 4.676 10.209 10.913 0.1636 -0.1099 -0.2587 6002TIP3 H274581 4.670 10.181 10.765 -0.1394 0.3419 -0.3318 6003TIP3 OH274582 10.738 7.631 8.126 0.5090 0.3222 -0.0110 6003TIP3 H174583 10.780 7.597 8.047 -1.8529 -0.6294 -0.9505 6003TIP3 H274584 10.695 7.555 8.165 1.2989 0.8602 2.0108 6004TIP3 OH274585 11.414 4.973 9.060 0.8836 0.4170 0.1783 6004TIP3 H174586 11.336 4.956 9.113 1.9380 -1.6732 1.2070 6004TIP3 H274587 11.380 4.992 8.973 -0.8117 1.1309 0.9542 6005TIP3 OH274588 4.016 6.028 10.445 0.5579 0.3151 -0.4747 6005TIP3 H174589 3.970 5.952 10.410 0.4758 0.8145 -1.5247 6005TIP3 H274590 3.952 6.071 10.502 0.5175 -0.2519 -0.0873 6006TIP3 OH274591 4.180 5.639 11.904 0.4143 0.4286 0.0581 6006TIP3 H174592 4.140 5.607 11.984 0.2399 -1.3416 -0.6940 6006TIP3 H274593 4.159 5.732 11.902 -2.0780 -0.0650 0.6203 6007TIP3 OH274594 9.857 5.887 8.723 -0.4447 0.0271 -0.0983 6007TIP3 H174595 9.806 5.890 8.642 -1.3740 1.0357 0.4811 6007TIP3 H274596 9.890 5.976 8.734 -0.8356 0.0708 0.9101 6008TIP3 OH274597 2.312 2.259 11.220 -0.1489 0.4272 -0.4514 6008TIP3 H174598 2.367 2.282 11.146 1.9713 -3.1634 -0.2165 6008TIP3 H274599 2.371 2.262 11.296 -0.8578 -1.1276 0.2049 6009TIP3 OH274600 6.906 5.590 11.045 0.6989 -0.0224 -0.9004 6009TIP3 H174601 6.973 5.529 11.074 1.0795 1.0999 0.7394 6009TIP3 H274602 6.825 5.538 11.042 0.9193 -0.5283 0.9230 6010TIP3 OH274603 3.815 6.381 11.052 -0.3520 -0.7033 -0.0656 6010TIP3 H174604 3.809 6.433 10.971 0.8599 -1.1131 -0.4480 6010TIP3 H274605 3.898 6.408 11.092 -0.2704 -1.4906 0.3266 6011TIP3 OH274606 7.182 11.213 11.831 -0.4099 -0.0974 0.2533 6011TIP3 H174607 7.277 11.219 11.843 -0.3327 0.2941 -0.4512 6011TIP3 H274608 7.159 11.295 11.786 -1.0757 -0.2096 0.3816 6012TIP3 OH274609 10.428 8.780 2.564 0.1340 -0.3243 0.2747 6012TIP3 H174610 10.463 8.834 2.635 0.6187 1.2266 -1.0852 6012TIP3 H274611 10.483 8.802 2.488 -0.3684 -1.9257 -0.5993 6013TIP3 OH274612 0.035 1.280 10.084 0.4128 0.8911 0.4931 6013TIP3 H174613 0.086 1.225 10.025 0.2994 1.2841 0.0176 6013TIP3 H274614 0.090 1.290 10.162 2.0465 3.0171 -0.8038 6014TIP3 OH274615 3.628 3.392 0.372 0.2740 -0.1685 0.2216 6014TIP3 H174616 3.564 3.446 0.324 -1.2886 -1.5623 0.6575 6014TIP3 H274617 3.668 3.452 0.435 -2.5087 0.2288 1.7509 6015TIP3 OH274618 1.062 1.356 13.442 0.2909 -0.3400 -0.3137 6015TIP3 H174619 1.108 1.353 13.358 -0.5217 -2.4534 -0.7505 6015TIP3 H274620 0.992 1.420 13.428 -0.8036 -1.7653 -1.8509 6016TIP3 OH274621 6.093 7.554 10.142 0.3721 -0.3781 0.2676 6016TIP3 H174622 6.178 7.522 10.113 -0.4650 -1.6692 -0.9077 6016TIP3 H274623 6.064 7.492 10.208 0.7137 0.5781 1.3508 6017TIP3 OH274624 2.622 3.976 9.475 0.1193 0.5190 0.8154 6017TIP3 H174625 2.640 3.918 9.401 1.0242 0.9396 0.6894 6017TIP3 H274626 2.667 4.058 9.453 -1.7973 1.5749 0.6190 6018TIP3 OH274627 2.574 6.815 8.732 0.7446 0.0454 -0.1530 6018TIP3 H174628 2.570 6.880 8.662 -1.0864 0.0670 -0.0782 6018TIP3 H274629 2.567 6.731 8.687 0.2594 0.0299 -0.0519 6019TIP3 OH274630 10.454 1.837 2.692 -0.4125 0.1121 -0.1266 6019TIP3 H174631 10.507 1.757 2.683 -0.6954 0.1151 -2.2029 6019TIP3 H274632 10.388 1.830 2.623 -1.4201 1.4328 0.6561 6020TIP3 OH274633 5.176 10.394 10.810 -0.0706 -0.0934 -0.1186 6020TIP3 H174634 5.084 10.395 10.781 -0.2446 -0.3434 0.4089 6020TIP3 H274635 5.219 10.333 10.751 -0.1684 0.2976 -0.5971 6021TIP3 OH274636 3.807 6.930 9.468 -0.2575 -0.1340 -0.9047 6021TIP3 H174637 3.724 6.896 9.434 -0.2843 2.0025 -3.3093 6021TIP3 H274638 3.781 7.001 9.526 -0.1290 -0.7413 -0.1001 6022TIP3 OH274639 2.596 2.152 9.374 0.2521 -0.0898 0.1528 6022TIP3 H174640 2.503 2.176 9.381 0.8089 1.7236 2.7553 6022TIP3 H274641 2.621 2.127 9.463 1.8983 -2.2932 -0.8349 6023TIP3 OH274642 10.956 6.895 11.793 0.0375 -0.1994 -1.2011 6023TIP3 H174643 10.976 6.859 11.706 -0.3183 1.2751 -1.9220 6023TIP3 H274644 10.879 6.845 11.822 0.4182 -0.9981 -1.5429 6024TIP3 OH274645 0.831 8.737 0.219 0.3655 -0.1840 0.3786 6024TIP3 H174646 0.879 8.707 0.142 0.2227 -1.6646 0.8326 6024TIP3 H274647 0.750 8.776 0.184 0.3293 -0.7896 -0.2217 6025TIP3 OH274648 6.076 7.995 10.354 0.6444 -0.5701 -0.1417 6025TIP3 H174649 5.980 7.999 10.347 0.5665 0.1463 1.0493 6025TIP3 H274650 6.101 7.925 10.295 -0.6148 -0.7096 -0.5494 6026TIP3 OH274651 7.038 8.788 10.217 0.0192 0.2029 -0.1576 6026TIP3 H174652 7.116 8.796 10.272 1.1437 3.6644 -1.9480 6026TIP3 H274653 7.068 8.741 10.139 0.3907 1.5311 -0.8447 6027TIP3 OH274654 11.272 9.711 9.151 -0.0853 -0.4439 -0.2076 6027TIP3 H174655 11.211 9.652 9.106 -4.2145 1.2285 2.5486 6027TIP3 H274656 11.270 9.792 9.100 -0.4583 -0.2842 0.0569 6028TIP3 OH274657 2.773 7.093 10.572 -0.1433 0.0843 0.1790 6028TIP3 H174658 2.757 7.088 10.666 0.3989 1.9377 0.4133 6028TIP3 H274659 2.868 7.103 10.564 -0.2172 0.2543 -0.5537 6029TIP3 OH274660 6.647 7.934 10.191 0.4063 -0.0880 -0.5082 6029TIP3 H174661 6.677 7.964 10.105 0.2964 0.6247 -0.3040 6029TIP3 H274662 6.698 7.987 10.253 -1.4480 1.3697 -0.1473 6030TIP3 OH274663 4.502 7.032 1.936 -0.1042 0.1067 -0.0287 6030TIP3 H174664 4.565 6.973 1.895 -1.7521 -1.3961 -0.5152 6030TIP3 H274665 4.475 6.987 2.016 0.8322 1.6410 1.2299 6031TIP3 OH274666 2.099 10.945 12.151 -0.1055 -0.3378 -0.5153 6031TIP3 H174667 2.084 11.030 12.193 -0.9538 -0.7928 0.1264 6031TIP3 H274668 2.135 10.890 12.220 1.3785 -0.2431 -1.1783 6032TIP3 OH274669 1.727 3.714 10.957 0.5297 -0.3711 0.4579 6032TIP3 H174670 1.697 3.682 11.043 -0.0552 1.4666 0.9844 6032TIP3 H274671 1.725 3.809 10.965 1.2187 -0.1653 -1.3661 6033TIP3 OH274672 0.982 7.182 11.065 0.5258 -0.5418 -0.0876 6033TIP3 H174673 1.017 7.229 10.990 0.0394 -1.7467 -1.1140 6033TIP3 H274674 1.028 7.098 11.064 -0.8128 -1.3017 -0.1846 6034TIP3 OH274675 4.840 4.918 1.759 -0.7041 0.4663 -0.3765 6034TIP3 H174676 4.853 4.858 1.686 0.0335 -2.1163 1.7522 6034TIP3 H274677 4.928 4.947 1.783 -0.9883 1.8050 -0.8434 6035TIP3 OH274678 5.958 8.922 9.050 0.1069 0.2589 -0.1061 6035TIP3 H174679 5.883 8.936 8.992 -1.2003 -0.7794 1.2738 6035TIP3 H274680 6.014 8.999 9.036 -1.2962 1.1477 -1.0207 6036TIP3 OH274681 3.424 7.749 11.388 -0.1656 0.1769 -0.2733 6036TIP3 H174682 3.330 7.756 11.375 -0.0808 1.0255 -0.4763 6036TIP3 H274683 3.459 7.724 11.303 -0.3436 -1.6486 0.1566 6037TIP3 OH274684 2.768 11.152 12.100 -0.4508 0.0811 -0.2190 6037TIP3 H174685 2.841 11.161 12.162 -1.9274 -1.1794 1.8296 6037TIP3 H274686 2.696 11.201 12.140 -0.9944 0.6314 -1.7939 6038TIP3 OH274687 7.238 4.294 12.162 -0.1249 -0.3663 -0.4317 6038TIP3 H174688 7.144 4.302 12.145 0.2714 1.0848 -2.1776 6038TIP3 H274689 7.271 4.242 12.088 1.1207 3.2257 -2.6499 6039TIP3 OH274690 5.779 0.128 12.549 -0.4122 -0.0060 -0.1938 6039TIP3 H174691 5.817 0.040 12.538 1.8607 0.8768 0.0739 6039TIP3 H274692 5.837 0.185 12.499 -0.1922 1.7031 1.8692 6040TIP3 OH274693 1.270 7.927 12.579 -0.5848 0.4096 -0.5717 6040TIP3 H174694 1.289 8.009 12.535 1.0964 0.1627 -0.3651 6040TIP3 H274695 1.182 7.904 12.550 -1.1672 2.3466 -0.4982 6041TIP3 OH274696 10.089 0.463 12.569 -0.0130 0.4404 -0.1670 6041TIP3 H174697 10.177 0.499 12.581 -0.1183 0.3857 0.7924 6041TIP3 H274698 10.080 0.397 12.637 -0.6357 0.1253 -0.5465 6042TIP3 OH274699 2.264 5.348 11.218 -0.3912 0.5591 -0.2458 6042TIP3 H174700 2.172 5.326 11.232 -0.1291 -0.3573 0.0672 6042TIP3 H274701 2.283 5.416 11.283 -0.2726 -0.7979 1.1962 6043TIP3 OH274702 7.884 11.090 9.202 -0.4858 -0.0354 0.6925 6043TIP3 H174703 7.851 11.077 9.291 -1.4959 -0.5103 0.2601 6043TIP3 H274704 7.979 11.084 9.211 -0.5119 0.8902 1.8903 6044TIP3 OH274705 2.407 5.412 12.369 -0.1394 0.4762 -0.0065 6044TIP3 H174706 2.482 5.370 12.412 -0.1453 0.2125 -0.2493 6044TIP3 H274707 2.446 5.458 12.295 -0.1938 0.4998 -0.0194 6045TIP3 OH274708 5.505 5.233 10.122 -0.5905 -0.2287 0.0389 6045TIP3 H174709 5.415 5.261 10.132 -0.0334 1.7090 0.0212 6045TIP3 H274710 5.542 5.240 10.210 -0.1340 0.1838 -0.1842 6046TIP3 OH274711 9.207 3.204 11.418 -0.5019 0.0853 0.6102 6046TIP3 H174712 9.248 3.138 11.361 -2.8942 -1.8752 0.9890 6046TIP3 H274713 9.183 3.275 11.359 -0.3934 -0.6564 -0.3555 6047TIP3 OH274714 5.475 7.396 12.081 -0.2708 0.0154 1.1743 6047TIP3 H174715 5.502 7.323 12.137 0.5887 -0.2276 0.4657 6047TIP3 H274716 5.483 7.473 12.137 2.2192 0.0020 0.9807 6048TIP3 OH274717 5.462 7.804 11.297 -0.0650 0.0026 0.2966 6048TIP3 H174718 5.534 7.852 11.339 0.8014 -2.1705 1.4325 6048TIP3 H274719 5.396 7.795 11.366 -0.7812 0.6371 -0.2894 6049TIP3 OH274720 3.488 6.824 10.141 -0.2182 0.4427 -0.4264 6049TIP3 H174721 3.396 6.798 10.133 0.1082 -0.5027 -1.3632 6049TIP3 H274722 3.491 6.913 10.105 -0.5378 -0.0574 -1.7378 6050TIP3 OH274723 5.098 10.360 9.323 -0.2271 -0.4027 0.6542 6050TIP3 H174724 5.099 10.296 9.394 0.8274 -0.5451 0.5267 6050TIP3 H274725 5.012 10.350 9.283 -1.0625 0.0854 2.2594 6051TIP3 OH274726 2.265 9.858 11.527 -0.0798 -1.0321 -0.3349 6051TIP3 H174727 2.187 9.913 11.529 -1.3551 -2.6133 -2.3811 6051TIP3 H274728 2.320 9.896 11.459 -0.6783 -1.8636 -1.3108 6052TIP3 OH274729 9.058 3.251 0.188 0.4170 0.0869 0.1182 6052TIP3 H174730 9.091 3.161 0.196 -0.4943 -0.1445 1.8164 6052TIP3 H274731 8.963 3.242 0.195 0.2321 1.1002 -0.8106 6053TIP3 OH274732 6.104 9.989 10.842 -0.1443 0.0306 0.2621 6053TIP3 H174733 6.011 10.011 10.848 -0.5372 -1.2018 -0.8960 6053TIP3 H274734 6.149 10.073 10.849 -1.2650 0.5301 2.0725 6054TIP3 OH274735 8.666 9.622 8.660 0.4278 0.7411 -0.1840 6054TIP3 H174736 8.667 9.711 8.626 -0.9565 0.1308 -1.9792 6054TIP3 H274737 8.726 9.574 8.603 1.6255 0.5933 1.1319 6055TIP3 OH274738 5.271 0.197 11.029 0.2505 0.5597 -0.2478 6055TIP3 H174739 5.185 0.183 10.990 0.7568 -0.9984 -0.9019 6055TIP3 H274740 5.253 0.216 11.121 -0.7602 -2.0682 0.1931 6056TIP3 OH274741 2.534 0.151 10.292 -0.1660 -0.0224 -0.3273 6056TIP3 H174742 2.484 0.104 10.359 0.9997 -2.0195 -0.7849 6056TIP3 H274743 2.599 0.088 10.262 2.3192 2.2747 -0.1313 6057TIP3 OH274744 3.153 8.832 1.645 0.5620 0.4980 0.1615 6057TIP3 H174745 3.093 8.799 1.578 -0.8015 -0.8478 1.9484 6057TIP3 H274746 3.221 8.766 1.651 1.4765 1.3044 -0.8130 6058TIP3 OH274747 0.628 0.137 11.818 -0.4141 0.0391 -0.4498 6058TIP3 H174748 0.552 0.124 11.761 -1.4242 0.0339 0.8732 6058TIP3 H274749 0.598 0.197 11.886 1.3743 1.7429 -1.0300 6059TIP3 OH274750 8.479 10.524 12.876 0.3957 0.1845 -0.3935 6059TIP3 H174751 8.570 10.497 12.868 -0.4809 -2.8817 -1.3443 6059TIP3 H274752 8.431 10.444 12.895 -1.9307 2.0045 2.3643 6060TIP3 OH274753 6.444 11.398 10.285 -0.2811 -0.2175 -0.0677 6060TIP3 H174754 6.498 11.338 10.234 0.5403 -0.8094 1.4423 6060TIP3 H274755 6.371 11.344 10.315 -1.4587 0.4362 -1.6000 6061TIP3 OH274756 9.738 10.229 13.104 -0.1694 -0.1999 -0.3725 6061TIP3 H174757 9.670 10.201 13.043 -0.2050 0.4657 -0.6532 6061TIP3 H274758 9.798 10.280 13.050 0.2878 -0.3680 -0.0266 6062TIP3 OH274759 5.771 7.521 8.360 -0.3328 0.2510 -0.2819 6062TIP3 H174760 5.864 7.540 8.376 -0.2073 -0.5955 0.0125 6062TIP3 H274761 5.725 7.561 8.434 -0.1288 -0.0537 0.0088 6063TIP3 OH274762 6.465 9.557 10.433 0.2084 -0.2818 -0.1665 6063TIP3 H174763 6.550 9.528 10.401 -0.6262 -0.7667 -2.1308 6063TIP3 H274764 6.471 9.551 10.528 1.7887 -1.9607 -0.3247 6064TIP3 OH274765 11.308 10.052 0.037 -0.2922 0.1896 -0.1554 6064TIP3 H174766 11.346 10.089 -0.043 -2.0952 2.0827 -0.2124 6064TIP3 H274767 11.306 10.125 0.099 -4.4376 0.4965 -0.4095 6065TIP3 OH274768 5.982 7.138 10.583 -0.1693 -0.2583 0.5267 6065TIP3 H174769 5.895 7.122 10.544 -0.3101 -0.3026 0.8585 6065TIP3 H274770 6.035 7.064 10.553 0.5974 1.2212 -2.1121 6066TIP3 OH274771 4.688 1.764 11.225 0.5697 0.2929 -0.0027 6066TIP3 H174772 4.744 1.839 11.206 0.8648 0.0341 -0.1796 6066TIP3 H274773 4.599 1.799 11.223 0.7364 0.7745 0.5870 6067TIP3 OH274774 11.167 10.175 9.142 0.0016 0.3085 0.0305 6067TIP3 H174775 11.242 10.233 9.157 0.5396 -0.5061 0.6303 6067TIP3 H274776 11.134 10.156 9.230 -0.6242 0.2930 -0.2066 6068TIP3 OH274777 1.345 3.799 9.854 -0.3767 -0.0714 -0.2652 6068TIP3 H174778 1.322 3.892 9.854 0.0753 0.0760 1.5719 6068TIP3 H274779 1.262 3.754 9.864 -0.4681 0.1941 0.1842 6069TIP3 OH274780 6.320 10.116 9.780 0.1107 -0.1807 0.2746 6069TIP3 H174781 6.283 10.097 9.866 1.3843 0.3360 0.9682 6069TIP3 H274782 6.291 10.205 9.760 0.2901 -0.0834 0.4421 6070TIP3 OH274783 6.758 5.647 1.968 0.1038 0.3204 0.2665 6070TIP3 H174784 6.702 5.687 2.035 -0.2498 1.9642 -0.9332 6070TIP3 H274785 6.723 5.679 1.885 2.7873 1.4889 -0.5553 6071TIP3 OH274786 9.927 9.692 9.611 -0.2167 0.2164 -0.0654 6071TIP3 H174787 9.947 9.731 9.526 -1.3211 0.1151 -0.3882 6071TIP3 H274788 9.877 9.759 9.657 -0.7155 -0.1952 0.0056 6072TIP3 OH274789 3.295 11.538 1.268 -0.8171 -0.4897 0.4271 6072TIP3 H174790 3.269 11.517 1.178 1.5581 1.7802 -0.9144 6072TIP3 H274791 3.337 11.458 1.300 2.7383 -0.0068 -2.3743 6073TIP3 OH274792 4.841 4.572 12.333 0.1890 0.3208 -0.8127 6073TIP3 H174793 4.918 4.559 12.389 0.5041 -1.3182 -1.5722 6073TIP3 H274794 4.870 4.544 12.246 -1.6939 -1.9545 -0.8136 6074TIP3 OH274795 4.839 2.283 10.282 -0.1015 -0.2769 0.0356 6074TIP3 H174796 4.877 2.241 10.358 -1.0806 2.1633 2.0249 6074TIP3 H274797 4.913 2.323 10.236 0.1978 2.0679 2.3230 6075TIP3 OH274798 5.723 1.781 9.473 -0.1802 0.6168 0.1659 6075TIP3 H174799 5.677 1.812 9.550 -0.1939 0.5755 0.1744 6075TIP3 H274800 5.730 1.858 9.416 -0.4693 0.5650 0.0626 6076TIP3 OH274801 8.459 10.392 11.713 -0.4264 -0.1265 0.1849 6076TIP3 H174802 8.373 10.381 11.673 -0.0446 2.1815 -1.4219 6076TIP3 H274803 8.453 10.475 11.760 0.5321 -0.6406 1.2704 6077TIP3 OH274804 2.678 1.178 10.120 -0.1928 0.2635 0.1956 6077TIP3 H174805 2.710 1.128 10.045 0.5042 0.6880 0.2050 6077TIP3 H274806 2.638 1.256 10.081 -0.2525 0.2556 0.2411 6078TIP3 OH274807 6.083 3.157 11.101 0.1207 0.4933 -0.1752 6078TIP3 H174808 6.083 3.251 11.086 -0.9293 0.3086 -1.5591 6078TIP3 H274809 6.002 3.140 11.148 1.3081 0.5016 1.9926 6079TIP3 OH274810 5.761 3.827 12.169 -0.6224 0.4559 -0.1193 6079TIP3 H174811 5.759 3.922 12.183 1.3401 0.8821 -2.1662 6079TIP3 H274812 5.746 3.817 12.075 -2.7150 -1.4569 0.3272 6080TIP3 OH274813 1.569 10.016 12.553 0.0080 0.0318 0.5120 6080TIP3 H174814 1.614 9.945 12.507 -0.3972 -0.3253 0.6653 6080TIP3 H274815 1.640 10.071 12.587 0.3750 -1.1096 1.6766 6081TIP3 OH274816 4.711 5.443 4.004 0.0238 0.3540 -0.3792 6081TIP3 H174817 4.631 5.488 4.033 -0.5451 -0.9824 0.2425 6081TIP3 H274818 4.721 5.469 3.913 -0.4880 1.4246 -0.1477 6082TIP3 OH274819 8.681 10.317 10.087 -0.2614 -0.5480 -0.0816 6082TIP3 H174820 8.621 10.298 10.159 -0.8999 1.3205 -0.0603 6082TIP3 H274821 8.768 10.314 10.127 -0.7104 3.0332 1.5297 6083TIP3 OH274822 4.573 0.533 12.477 0.5702 -0.6196 0.4947 6083TIP3 H174823 4.557 0.496 12.390 0.7184 -0.3165 0.3355 6083TIP3 H274824 4.622 0.613 12.460 1.7143 -1.2063 0.9317 6084TIP3 OH274825 0.389 8.367 9.397 0.2441 -0.1557 0.1385 6084TIP3 H174826 0.370 8.386 9.305 2.1170 -0.0892 -0.2896 6084TIP3 H274827 0.361 8.445 9.444 -0.2465 0.0310 -0.4415 6085TIP3 OH274828 11.315 5.524 9.540 0.0009 -0.4139 -0.0168 6085TIP3 H174829 11.364 5.458 9.492 1.8607 0.5754 0.4099 6085TIP3 H274830 11.306 5.488 9.629 -1.2912 -1.1795 -0.4317 6086TIP3 OH274831 8.100 6.912 10.267 0.2500 0.2592 0.1701 6086TIP3 H174832 8.037 6.933 10.337 2.5268 2.6735 1.6582 6086TIP3 H274833 8.094 6.986 10.206 -0.1844 -0.8006 -1.1198 6087TIP3 OH274834 2.050 7.154 13.174 -0.8211 -0.5707 -0.8644 6087TIP3 H174835 2.036 7.116 13.260 -0.3224 0.0665 -0.4929 6087TIP3 H274836 2.145 7.154 13.163 -0.7715 0.9198 -0.6720 6088TIP3 OH274837 4.739 0.450 9.486 -0.2562 -0.0979 0.2937 6088TIP3 H174838 4.744 0.410 9.400 0.6362 -0.0308 0.3075 6088TIP3 H274839 4.692 0.386 9.540 -0.6361 -0.2278 -0.1861 6089TIP3 OH274840 4.482 7.787 13.502 -0.1404 0.0669 -0.0947 6089TIP3 H174841 4.442 7.866 13.469 -2.1441 -0.9322 -0.1903 6089TIP3 H274842 4.413 7.743 13.552 0.2634 -2.5310 -1.5941 6090TIP3 OH274843 4.909 10.183 8.565 0.5473 -0.2686 -0.0651 6090TIP3 H174844 4.876 10.097 8.538 1.6495 -0.7418 0.0078 6090TIP3 H274845 4.834 10.227 8.603 0.0088 -1.3052 0.1069 6091TIP3 OH274846 10.433 8.607 0.385 0.0488 -0.0690 0.2993 6091TIP3 H174847 10.407 8.590 0.295 -0.9676 2.3696 0.0452 6091TIP3 H274848 10.502 8.544 0.403 0.3911 -0.5129 -2.2311 6092TIP3 OH274849 2.699 0.858 0.891 -0.5617 -0.1307 0.0878 6092TIP3 H174850 2.696 0.946 0.928 -2.2862 -0.5326 1.0361 6092TIP3 H274851 2.612 0.846 0.852 -0.7041 -1.7523 0.8331 6093TIP3 OH274852 10.975 4.764 11.835 0.1422 -0.0022 0.5887 6093TIP3 H174853 10.914 4.820 11.788 2.1410 1.9326 0.1226 6093TIP3 H274854 10.964 4.678 11.796 -3.2766 -0.1514 1.5562 6094TIP3 OH274855 3.264 2.499 0.387 -0.6735 0.7031 -0.0990 6094TIP3 H174856 3.273 2.467 0.477 1.1288 -0.1161 -0.5207 6094TIP3 H274857 3.196 2.567 0.392 -1.2101 0.0870 1.7057 6095TIP3 OH274858 7.805 7.319 11.639 0.1887 0.3994 -0.0091 6095TIP3 H174859 7.861 7.393 11.662 -1.2271 1.0770 1.3590 6095TIP3 H274860 7.863 7.243 11.649 1.1140 1.1438 0.5412 6096TIP3 OH274861 6.816 3.215 10.696 -0.4670 -0.1052 -0.7850 6096TIP3 H174862 6.733 3.206 10.650 -1.0994 -1.7505 0.5757 6096TIP3 H274863 6.860 3.131 10.684 -0.9426 -0.8810 2.0190 6097TIP3 OH274864 7.635 1.034 13.146 -1.1665 -0.4258 -0.6639 6097TIP3 H174865 7.655 1.109 13.089 0.2394 -1.1102 -1.1244 6097TIP3 H274866 7.544 1.012 13.125 -0.9876 -0.0468 -1.9504 6098TIP3 OH274867 3.681 5.977 0.837 -0.2643 -0.3402 -0.1302 6098TIP3 H174868 3.696 6.045 0.902 0.1477 -1.4324 0.9642 6098TIP3 H274869 3.759 5.921 0.842 -0.7248 -1.0684 -0.7711 6099TIP3 OH274870 3.828 9.950 10.708 0.0607 -0.3790 0.3117 6099TIP3 H174871 3.736 9.949 10.735 0.2123 -1.1845 0.8376 6099TIP3 H274872 3.851 9.858 10.698 1.0337 -0.2221 0.9854 6100TIP3 OH274873 3.326 9.359 11.858 -0.7370 -0.2825 0.2850 6100TIP3 H174874 3.385 9.384 11.928 1.2403 -1.5089 -0.8517 6100TIP3 H274875 3.298 9.441 11.819 -0.8146 0.3631 1.6437 6101TIP3 OH274876 9.275 9.661 4.528 0.1882 -0.5919 0.3328 6101TIP3 H174877 9.310 9.664 4.439 -0.0316 -0.7592 0.2399 6101TIP3 H274878 9.183 9.635 4.517 0.4275 -1.6633 0.6698 6102TIP3 OH274879 6.273 2.682 12.443 -0.1560 -0.0285 0.0631 6102TIP3 H174880 6.272 2.743 12.518 1.4206 0.6202 -0.3928 6102TIP3 H274881 6.365 2.658 12.434 -0.4072 -0.5196 -1.3493 6103TIP3 OH274882 2.423 0.947 11.669 0.1207 0.1640 0.4773 6103TIP3 H174883 2.473 0.977 11.592 0.3835 0.2716 0.6872 6103TIP3 H274884 2.443 0.853 11.675 1.1161 0.4070 1.1577 6104TIP3 OH274885 1.024 3.476 4.197 -0.1815 -0.3091 -0.2836 6104TIP3 H174886 1.067 3.426 4.128 -0.7286 -0.1823 -0.7162 6104TIP3 H274887 1.089 3.478 4.268 -0.1403 -1.6050 -0.2550 6105TIP3 OH274888 0.073 6.835 10.516 0.1324 -0.9586 -0.7058 6105TIP3 H174889 0.032 6.844 10.430 0.3369 0.0799 -0.7057 6105TIP3 H274890 0.102 6.924 10.538 -3.7195 -0.1825 2.3614 6106TIP3 OH274891 10.141 3.651 12.643 0.2467 0.0233 0.0867 6106TIP3 H174892 10.053 3.677 12.670 -0.1056 -2.2767 1.4161 6106TIP3 H274893 10.198 3.679 12.715 0.3458 0.0062 0.0160 6107TIP3 OH274894 3.493 8.810 9.223 -0.1888 0.6696 0.1990 6107TIP3 H174895 3.537 8.856 9.152 0.6262 -1.1893 -0.5772 6107TIP3 H274896 3.412 8.778 9.184 -0.2227 0.5171 0.3914 6108TIP3 OH274897 7.577 9.048 11.185 0.2245 0.1465 -0.5048 6108TIP3 H174898 7.621 9.104 11.120 0.3448 -0.7600 -1.2150 6108TIP3 H274899 7.642 9.036 11.254 1.1832 -1.3147 -1.6249 6109TIP3 OH274900 6.378 0.584 1.456 -0.0639 -0.6076 -0.1175 6109TIP3 H174901 6.303 0.590 1.397 -0.0364 0.6682 -0.0587 6109TIP3 H274902 6.432 0.514 1.419 -0.3649 -0.2706 -1.2445 6110TIP3 OH274903 4.620 3.339 11.274 0.3198 -0.2982 0.6479 6110TIP3 H174904 4.672 3.260 11.285 0.1958 -0.3189 1.0900 6110TIP3 H274905 4.668 3.407 11.321 1.4168 0.3412 -1.2925 6111TIP3 OH274906 0.906 3.723 11.425 0.0157 -0.1709 -0.2356 6111TIP3 H174907 0.823 3.715 11.377 -0.6462 -1.9997 1.0972 6111TIP3 H274908 0.920 3.817 11.432 -2.5537 0.2514 0.4428 6112TIP3 OH274909 0.958 6.472 12.416 0.2506 -0.3787 0.4819 6112TIP3 H174910 0.991 6.441 12.500 1.3269 1.3673 0.7587 6112TIP3 H274911 0.891 6.537 12.438 0.3791 -0.0768 0.0025 6113TIP3 OH274912 3.670 0.897 11.123 -0.2840 0.4038 0.1251 6113TIP3 H174913 3.685 0.975 11.177 0.8275 0.0988 0.2773 6113TIP3 H274914 3.730 0.908 11.049 -1.3201 0.4918 -0.7232 6114TIP3 OH274915 9.414 4.286 8.702 -0.2523 0.3004 -0.1607 6114TIP3 H174916 9.400 4.380 8.711 0.5689 0.2841 1.6986 6114TIP3 H274917 9.348 4.258 8.639 0.2540 2.2940 -1.6897 6115TIP3 OH274918 6.749 4.284 9.636 -0.2899 -0.3088 -0.2717 6115TIP3 H174919 6.666 4.272 9.682 -0.0658 -1.6380 -0.1693 6115TIP3 H274920 6.796 4.350 9.687 -1.5477 1.0070 -0.7311 6116TIP3 OH274921 7.551 8.232 11.410 -0.2331 0.3320 -0.3219 6116TIP3 H174922 7.559 8.300 11.343 0.0784 1.2558 0.6172 6116TIP3 H274923 7.459 8.235 11.436 -0.5967 -0.7434 -1.4150 6117TIP3 OH274924 2.971 11.289 12.626 -0.1623 -0.1916 -0.6227 6117TIP3 H174925 3.043 11.351 12.643 1.4554 -1.9200 -0.8659 6117TIP3 H274926 2.913 11.299 12.701 1.2192 0.0684 0.4700 6118TIP3 OH274927 5.304 8.920 9.204 -0.5629 -0.2395 0.4994 6118TIP3 H174928 5.376 8.907 9.142 -0.0437 -2.4340 1.4519 6118TIP3 H274929 5.225 8.913 9.150 -0.1064 0.7793 -0.3389 6119TIP3 OH274930 0.728 5.707 9.938 -0.2625 0.2713 0.5088 6119TIP3 H174931 0.781 5.628 9.927 -1.7231 -0.9674 1.9616 6119TIP3 H274932 0.643 5.675 9.966 -0.8087 2.3920 1.4239 6120TIP3 OH274933 4.622 0.744 10.199 -0.0967 0.6194 -0.0746 6120TIP3 H174934 4.693 0.790 10.154 -1.5762 3.4558 0.2521 6120TIP3 H274935 4.542 0.773 10.155 -1.2232 -0.7954 0.9225 6121TIP3 OH274936 2.977 6.165 11.207 -0.2166 0.2024 -0.2581 6121TIP3 H174937 2.989 6.106 11.282 2.3989 -0.9840 -1.4884 6121TIP3 H274938 2.906 6.126 11.157 -0.6999 -0.0618 0.6090 6122TIP3 OH274939 0.824 1.006 10.270 -0.3404 0.0675 -0.3385 6122TIP3 H174940 0.845 1.025 10.179 1.7637 0.3205 0.1462 6122TIP3 H274941 0.765 0.931 10.266 -0.4013 0.1697 -1.9028 6123TIP3 OH274942 4.568 7.469 10.003 -0.2096 -0.0945 -0.0623 6123TIP3 H174943 4.576 7.384 9.958 0.9942 0.3396 -0.7081 6123TIP3 H274944 4.496 7.456 10.065 0.1823 -1.7056 0.1056 6124TIP3 OH274945 5.851 9.672 10.145 -0.1756 -0.4301 0.3450 6124TIP3 H174946 5.779 9.612 10.163 -0.7771 0.7050 1.9935 6124TIP3 H274947 5.925 9.639 10.196 -0.6201 0.3724 1.5744 6125TIP3 OH274948 4.725 0.379 9.832 0.5234 -0.3452 0.2017 6125TIP3 H174949 4.816 0.375 9.805 1.3241 1.6335 2.2322 6125TIP3 H274950 4.715 0.466 9.870 -0.8859 -2.0145 4.2462 6126TIP3 OH274951 5.742 1.892 1.866 0.4691 -0.1870 0.2660 6126TIP3 H174952 5.724 1.846 1.784 -1.0068 -0.8642 0.9303 6126TIP3 H274953 5.683 1.851 1.930 -1.1764 2.7859 0.8413 6127TIP3 OH274954 0.352 10.485 9.196 0.2996 -0.0515 -0.1916 6127TIP3 H174955 0.394 10.403 9.170 -0.2579 -0.0391 -1.2012 6127TIP3 H274956 0.411 10.553 9.165 -0.5004 -0.0294 -1.7720 6128TIP3 OH274957 2.447 10.959 12.083 -0.2033 -0.6537 -0.0868 6128TIP3 H174958 2.498 10.892 12.128 -0.3500 -1.1240 -0.6187 6128TIP3 H274959 2.376 10.911 12.041 0.4898 -0.3618 -1.6611 6129TIP3 OH274960 6.765 0.022 11.744 0.4858 -0.5944 0.3214 6129TIP3 H174961 6.846 0.035 11.793 0.1591 1.9479 0.3336 6129TIP3 H274962 6.781 0.064 11.659 -1.4095 1.8977 1.0722 6130TIP3 OH274963 7.688 5.837 9.646 0.0850 -0.0728 0.0768 6130TIP3 H174964 7.719 5.877 9.727 -0.0304 1.0052 -0.3947 6130TIP3 H274965 7.751 5.767 9.628 -0.1785 -0.6675 1.3538 6131TIP3 OH274966 4.243 1.607 11.305 0.3279 -0.2079 0.2717 6131TIP3 H174967 4.212 1.620 11.395 0.7058 1.0325 0.2298 6131TIP3 H274968 4.209 1.520 11.281 1.0359 -1.0050 1.9523 6132TIP3 OH274969 9.448 2.369 11.182 0.9342 0.4614 0.2183 6132TIP3 H174970 9.358 2.364 11.215 0.9998 -2.6125 0.2115 6132TIP3 H274971 9.503 2.361 11.260 1.2159 1.1382 0.0998 6133TIP3 OH274972 1.257 7.754 13.111 0.2759 0.2449 -0.0942 6133TIP3 H174973 1.334 7.807 13.131 0.0912 1.0403 -1.3473 6133TIP3 H274974 1.238 7.774 13.019 -1.9253 0.6863 0.4201 6134TIP3 OH274975 9.205 7.645 13.451 0.1096 0.0521 -0.2692 6134TIP3 H174976 9.130 7.701 13.471 -1.1626 -1.8140 0.4171 6134TIP3 H274977 9.275 7.707 13.426 -1.7299 1.8372 -1.3402 6135TIP3 OH274978 5.251 1.690 0.179 -0.1674 0.1430 -0.7181 6135TIP3 H174979 5.156 1.703 0.183 -0.4481 -1.7526 -0.4155 6135TIP3 H274980 5.277 1.731 0.096 -1.1918 0.8919 -0.6963 6136TIP3 OH274981 1.984 6.113 11.051 -0.3744 1.1513 0.4247 6136TIP3 H174982 1.890 6.122 11.068 0.1193 3.8409 2.3157 6136TIP3 H274983 2.006 6.028 11.090 -1.6084 1.6576 2.3963 6137TIP3 OH274984 7.995 2.268 10.327 1.1684 -0.2277 0.5794 6137TIP3 H174985 8.045 2.273 10.246 1.0709 -0.6370 0.4900 6137TIP3 H274986 7.907 2.297 10.302 0.7882 -1.6137 0.2252 6138TIP3 OH274987 4.055 8.913 0.758 -0.5743 0.1625 -0.4464 6138TIP3 H174988 4.066 8.858 0.681 -0.4667 -1.0320 0.3902 6138TIP3 H274989 3.962 8.909 0.778 -0.5075 -0.0744 -0.1541 6139TIP3 OH274990 0.055 11.343 13.532 -1.0049 0.0317 0.0678 6139TIP3 H174991 -0.019 11.317 13.587 -0.3152 -1.2570 0.4190 6139TIP3 H274992 0.090 11.261 13.498 -0.0734 0.6622 -0.5567 6140TIP3 OH274993 9.785 7.982 12.795 0.5610 -0.9453 -0.1177 6140TIP3 H174994 9.823 7.935 12.869 0.0457 -1.4850 -0.1840 6140TIP3 H274995 9.828 8.067 12.795 0.2909 -0.8025 1.0227 6141TIP3 OH274996 3.045 9.928 11.159 -0.1772 0.3798 0.2720 6141TIP3 H174997 3.088 10.014 11.166 -0.3867 0.3640 2.3115 6141TIP3 H274998 2.992 9.921 11.238 -0.9769 -1.2181 -0.3581 6142TIP3 OH274999 3.929 0.563 0.204 -0.2860 0.4077 -0.0737 6142TIP3 H175000 3.912 0.656 0.217 0.4963 0.2221 3.1470 6142TIP3 H275001 4.003 0.544 0.261 -1.1596 -2.3931 0.2754 6143TIP3 OH275002 5.518 8.479 8.774 0.3354 0.4709 -0.1361 6143TIP3 H175003 5.436 8.436 8.799 -0.3568 0.6867 -1.8885 6143TIP3 H275004 5.586 8.427 8.817 -0.7177 1.0652 2.4567 6144TIP3 OH275005 7.300 4.834 13.039 -0.7604 0.3667 -0.0081 6144TIP3 H175006 7.261 4.853 12.954 -1.5342 0.9255 0.4600 6144TIP3 H275007 7.395 4.839 13.023 -0.8963 0.7018 -0.7794 6145TIP3 OH275008 2.353 11.427 13.464 -0.1176 -0.2449 -0.7197 6145TIP3 H175009 2.367 11.380 13.547 -0.7702 -2.2249 -1.6629 6145TIP3 H275010 2.314 11.510 13.490 -0.7843 -1.0298 0.9706 6146TIP3 OH275011 5.957 7.470 9.231 -0.1908 -0.1563 -0.0866 6146TIP3 H175012 6.039 7.519 9.233 -1.3094 1.8181 1.7402 6146TIP3 H275013 5.937 7.452 9.323 -1.3792 -1.3855 -0.5439 6147TIP3 OH275014 10.544 6.587 12.550 -0.7431 0.3050 0.4893 6147TIP3 H175015 10.524 6.513 12.607 -0.7248 0.6717 0.9854 6147TIP3 H275016 10.541 6.551 12.462 1.2967 -0.7520 0.7968 6148TIP3 OH275017 0.198 8.653 9.938 -0.1015 -0.2451 -0.3023 6148TIP3 H175018 0.201 8.562 9.908 2.2848 -0.2694 -0.1779 6148TIP3 H275019 0.206 8.706 9.859 -1.8758 -0.0838 -0.4157 6149TIP3 OH275020 3.231 5.767 8.710 -0.4588 -0.8178 -0.3193 6149TIP3 H175021 3.200 5.742 8.797 -1.0184 -0.8466 -0.5237 6149TIP3 H275022 3.153 5.799 8.665 -0.3899 -1.8056 -1.1727 6150TIP3 OH275023 5.944 3.772 2.011 0.9062 0.1253 -0.2256 6150TIP3 H175024 5.879 3.727 2.065 0.1015 2.1890 0.6351 6150TIP3 H275025 5.988 3.702 1.963 -1.7059 -1.4071 -0.5792 6151TIP3 OH275026 10.154 4.137 1.423 -0.0698 -0.2219 -0.0351 6151TIP3 H175027 10.232 4.167 1.471 1.8848 -1.8290 -2.0019 6151TIP3 H275028 10.109 4.080 1.485 0.9261 -0.1436 0.7947 6152TIP3 OH275029 11.104 10.872 2.394 -0.4875 0.7755 0.3935 6152TIP3 H175030 11.022 10.914 2.420 -0.3206 1.7179 -0.5241 6152TIP3 H275031 11.104 10.877 2.298 -0.2288 -0.9119 0.2793 6153TIP3 OH275032 8.488 1.185 12.749 0.0792 -0.5231 0.4894 6153TIP3 H175033 8.564 1.228 12.710 0.4144 0.6635 2.3210 6153TIP3 H275034 8.417 1.200 12.688 1.5283 -2.8738 -2.0051 6154TIP3 OH275035 2.396 0.896 8.770 -0.0481 -0.8299 0.0266 6154TIP3 H175036 2.451 0.883 8.847 0.8539 0.4081 -0.3821 6154TIP3 H275037 2.340 0.818 8.767 0.7282 -1.4619 1.2353 6155TIP3 OH275038 7.930 7.554 11.671 0.3472 0.1144 -0.5144 6155TIP3 H175039 7.922 7.541 11.765 0.4145 1.3218 -0.3325 6155TIP3 H275040 7.882 7.634 11.653 -0.5036 -0.6120 -1.6694 6156TIP3 OH275041 0.866 9.640 11.197 0.8558 0.1417 0.6019 6156TIP3 H175042 0.813 9.710 11.235 -2.1201 0.6977 -3.8475 6156TIP3 H275043 0.935 9.686 11.150 0.2097 0.0230 -0.4963 6157TIP3 OH275044 11.344 4.372 0.034 0.1720 -0.3923 0.2601 6157TIP3 H175045 11.252 4.347 0.021 0.3395 -1.0622 0.3034 6157TIP3 H275046 11.393 4.292 0.013 0.6222 -0.6472 2.1345 6158TIP3 OH275047 0.781 0.991 12.108 -0.6957 0.1338 0.2375 6158TIP3 H175048 0.810 0.926 12.043 0.4107 -0.6273 1.4350 6158TIP3 H275049 0.734 0.940 12.174 0.3066 0.5038 1.2639 6159TIP3 OH275050 2.330 0.020 12.409 -0.2184 -0.0032 -0.4029 6159TIP3 H175051 2.398 0.079 12.377 0.3454 0.2277 1.1291 6159TIP3 H275052 2.249 0.052 12.368 0.1366 1.6142 0.0585 6160TIP3 OH275053 6.852 9.433 0.677 -0.6228 0.5571 -0.0349 6160TIP3 H175054 6.936 9.478 0.664 -0.1543 -0.5556 -1.0413 6160TIP3 H275055 6.789 9.487 0.629 0.1637 -0.5020 -2.4045 6161TIP3 OH275056 7.478 4.764 10.531 -0.4016 -0.1242 0.3246 6161TIP3 H175057 7.417 4.838 10.533 -1.4479 -0.9846 1.8085 6161TIP3 H275058 7.470 4.728 10.442 -1.2341 0.4244 0.1721 6162TIP3 OH275059 9.324 5.735 12.151 0.8728 -0.5158 -0.0983 6162TIP3 H175060 9.277 5.672 12.097 -1.3565 2.0055 -1.3021 6162TIP3 H275061 9.274 5.739 12.232 0.2154 0.5954 -0.5372 6163TIP3 OH275062 5.148 7.042 1.407 0.3946 0.1553 -0.0789 6163TIP3 H175063 5.240 7.045 1.381 0.3165 -0.4622 -0.4637 6163TIP3 H275064 5.101 7.031 1.324 -0.0173 0.3718 0.1254 6164TIP3 OH275065 8.353 11.127 3.245 -0.1474 0.6618 -0.5215 6164TIP3 H175066 8.394 11.158 3.163 1.5565 2.1583 0.7936 6164TIP3 H275067 8.416 11.152 3.313 -1.2213 -1.1087 1.2068 6165TIP3 OH275068 8.087 7.981 11.801 0.0291 0.3481 0.0284 6165TIP3 H175069 8.066 7.921 11.872 -1.1859 -0.2774 -0.8381 6165TIP3 H275070 8.017 8.047 11.805 -0.6510 -0.2775 -1.2279 6166TIP3 OH275071 8.626 10.411 9.191 0.0531 -0.0877 0.3522 6166TIP3 H175072 8.632 10.506 9.179 0.4610 -0.0352 0.9079 6166TIP3 H275073 8.676 10.394 9.271 0.7341 -0.8707 -0.2199 6167TIP3 OH275074 3.298 0.346 10.377 0.2031 -0.4248 -0.1226 6167TIP3 H175075 3.289 0.251 10.372 0.7191 -0.4841 0.1080 6167TIP3 H275076 3.392 0.362 10.384 0.1036 0.0922 0.0959 6168TIP3 OH275077 1.325 7.773 0.056 -0.0236 0.8974 -0.1729 6168TIP3 H175078 1.358 7.807 -0.027 0.8068 0.7248 0.0738 6168TIP3 H275079 1.286 7.688 0.034 1.7456 0.0371 -0.1493 6169TIP3 OH275080 10.173 1.751 13.521 -0.0609 0.0966 -0.2062 6169TIP3 H175081 10.170 1.789 13.609 0.9946 0.2925 -0.2395 6169TIP3 H275082 10.194 1.659 13.536 -1.0782 -0.1544 -0.2087 6170TIP3 OH275083 5.278 10.878 13.100 -0.0929 -0.8059 0.3080 6170TIP3 H175084 5.209 10.883 13.034 0.7063 0.5418 -0.4746 6170TIP3 H275085 5.247 10.812 13.163 -2.3660 0.1696 0.3082 6171TIP3 OH275086 3.531 8.211 13.100 0.2854 -0.1348 0.1284 6171TIP3 H175087 3.458 8.196 13.040 0.1348 0.4430 0.1703 6171TIP3 H275088 3.587 8.274 13.055 0.9476 -0.8274 -0.0582 6172TIP3 OH275089 9.076 5.936 9.816 0.1830 0.2536 0.0563 6172TIP3 H175090 9.143 5.974 9.759 0.8004 1.0550 1.2631 6172TIP3 H275091 9.119 5.861 9.857 1.2327 2.0703 2.5710 6173TIP3 OH275092 8.522 7.171 8.312 0.6537 0.0656 0.1235 6173TIP3 H175093 8.536 7.082 8.342 -0.8525 0.0436 0.8750 6173TIP3 H275094 8.546 7.170 8.220 2.8491 -0.5257 0.6509 6174TIP3 OH275095 4.096 9.049 10.564 0.0869 0.1294 -0.0852 6174TIP3 H175096 4.186 9.033 10.535 -0.3287 0.9148 -1.9891 6174TIP3 H275097 4.080 9.141 10.542 -1.2668 -0.0725 -0.0497 6175TIP3 OH275098 7.512 7.287 8.244 0.2553 -0.1265 0.2544 6175TIP3 H175099 7.535 7.346 8.172 -0.4625 1.0211 0.9395 6175TIP3 H275100 7.597 7.258 8.278 0.6733 1.5222 0.7073 6176TIP3 OH275101 9.454 2.826 13.452 0.0852 -0.3663 -0.1391 6176TIP3 H175102 9.365 2.797 13.472 1.3252 -3.2511 1.9403 6176TIP3 H275103 9.467 2.904 13.505 -0.2830 -1.7080 2.0411 6177TIP3 OH275104 8.553 4.740 10.989 -0.0517 -0.2579 -0.1692 6177TIP3 H175105 8.491 4.773 10.923 -0.4323 0.0576 0.3311 6177TIP3 H275106 8.519 4.775 11.072 -0.2448 -1.6160 0.3372 6178TIP3 OH275107 9.003 0.047 8.544 -0.4693 -0.2801 -0.3224 6178TIP3 H175108 8.932 0.102 8.511 -2.2931 -2.2301 0.1133 6178TIP3 H275109 8.959 -0.017 8.600 1.6414 -1.6614 -0.1431 6179TIP3 OH275110 3.504 5.358 11.258 0.3926 0.0795 0.4184 6179TIP3 H175111 3.452 5.285 11.224 0.0863 -0.0587 1.1645 6179TIP3 H275112 3.442 5.408 11.311 0.9190 0.1303 0.9983 6180TIP3 OH275113 8.879 6.523 10.777 -0.4728 0.2387 0.1736 6180TIP3 H175114 8.946 6.531 10.709 -0.1129 -1.7690 0.2327 6180TIP3 H275115 8.869 6.612 10.811 -0.2104 1.1928 -2.0562 6181TIP3 OH275116 6.556 8.123 2.108 0.7667 0.2985 -0.4385 6181TIP3 H175117 6.489 8.111 2.176 -1.0419 1.0474 -1.9977 6181TIP3 H275118 6.579 8.034 2.080 -1.5781 0.0218 -1.6934 6182TIP3 OH275119 6.904 4.245 8.774 -0.5070 0.2638 0.7519 6182TIP3 H175120 6.831 4.226 8.716 -1.5032 0.8117 1.7815 6182TIP3 H275121 6.972 4.183 8.748 -0.6752 0.8867 -1.3834 6183TIP3 OH275122 9.569 5.529 2.909 -0.3497 -0.3331 -0.2583 6183TIP3 H175123 9.566 5.449 2.961 2.5196 0.2209 0.9628 6183TIP3 H275124 9.480 5.539 2.874 -1.7220 -2.1090 2.4189 6184TIP3 OH275125 10.961 3.391 9.446 -0.5536 -0.2770 -0.8573 6184TIP3 H175126 10.942 3.356 9.533 1.1892 -1.1528 -0.7820 6184TIP3 H275127 10.980 3.313 9.393 0.3910 0.3657 -1.4863 6185TIP3 OH275128 1.150 8.468 8.902 -0.2806 0.8145 0.0922 6185TIP3 H175129 1.231 8.456 8.852 -0.4100 0.3710 -0.0197 6185TIP3 H275130 1.080 8.442 8.842 -0.2989 -2.2697 1.2587 6186TIP3 OH275131 6.148 10.132 13.176 0.5307 -1.0792 -0.5344 6186TIP3 H175132 6.140 10.045 13.136 -1.5475 -1.8979 1.4702 6186TIP3 H275133 6.075 10.181 13.140 -0.8548 -1.5599 1.5023 6187TIP3 OH275134 7.057 2.980 11.697 0.7466 -0.1288 -0.0697 6187TIP3 H175135 7.083 3.008 11.610 1.0753 -0.2473 -0.0133 6187TIP3 H275136 7.004 2.902 11.683 -1.0044 1.0562 -0.2904 6188TIP3 OH275137 9.664 7.304 12.520 0.1586 -0.3741 -0.0384 6188TIP3 H175138 9.585 7.334 12.476 0.2653 -0.4178 -0.2633 6188TIP3 H275139 9.695 7.230 12.467 1.6704 1.1071 -1.3523 6189TIP3 OH275140 5.421 3.274 10.890 1.0500 -0.1473 -0.6224 6189TIP3 H175141 5.506 3.242 10.920 1.2413 -0.0908 -1.1082 6189TIP3 H275142 5.369 3.195 10.876 0.4451 -0.1474 1.3257 6190TIP3 OH275143 7.758 6.782 11.334 -0.0544 -0.3961 -0.0352 6190TIP3 H175144 7.803 6.741 11.408 0.2651 -1.8423 -1.0083 6190TIP3 H275145 7.816 6.853 11.308 -0.0244 -0.0572 0.8954 6191TIP3 OH275146 7.878 5.992 11.392 -0.4232 -0.2992 -0.4938 6191TIP3 H175147 7.785 6.007 11.407 -0.5664 -1.3030 -0.2743 6191TIP3 H275148 7.884 5.965 11.300 -0.0928 1.5954 -1.0704 6192TIP3 OH275149 0.964 4.543 12.524 -0.8252 -0.0076 -0.3831 6192TIP3 H175150 0.978 4.507 12.612 -0.4297 0.2015 -0.3576 6192TIP3 H275151 1.048 4.584 12.501 -0.5775 -0.9791 -1.2882 6193TIP3 OH275152 10.924 7.261 10.043 0.1174 -0.9434 -0.5152 6193TIP3 H175153 10.984 7.235 9.973 0.4273 2.8913 -1.9074 6193TIP3 H275154 10.981 7.277 10.118 0.0010 -3.1372 0.1228 6194TIP3 OH275155 6.162 10.665 11.291 0.0380 0.2396 -0.4443 6194TIP3 H175156 6.183 10.757 11.276 -1.6313 0.5246 -1.2504 6194TIP3 H275157 6.128 10.635 11.207 0.1298 -0.9972 -0.0519 6195TIP3 OH275158 6.940 3.437 8.486 -0.3862 -0.6253 -0.3792 6195TIP3 H175159 6.938 3.397 8.400 1.5784 -1.0354 -0.2874 6195TIP3 H275160 7.025 3.412 8.522 -0.6114 0.6325 1.1475 6196TIP3 OH275161 6.544 8.106 8.692 0.1816 -0.0826 -0.0630 6196TIP3 H175162 6.604 8.142 8.757 2.1150 0.0785 -1.8396 6196TIP3 H275163 6.476 8.173 8.682 1.3160 1.0908 -0.1085 6197TIP3 OH275164 9.866 11.587 11.505 -0.4276 -0.3552 0.0609 6197TIP3 H175165 9.895 11.679 11.502 0.1778 -0.5501 -0.2014 6197TIP3 H275166 9.946 11.538 11.521 -0.6662 -0.8898 -0.3824 6198TIP3 OH275167 7.329 5.613 0.017 -0.5045 -0.2752 -0.3849 6198TIP3 H175168 7.369 5.661 0.089 0.1683 -1.3049 -0.0414 6198TIP3 H275169 7.403 5.571 -0.028 -1.0132 -0.5077 -1.0194 6199TIP3 OH275170 7.104 2.069 12.603 0.0160 0.0615 0.0034 6199TIP3 H175171 7.175 2.132 12.599 0.3524 -0.1450 1.8459 6199TIP3 H275172 7.145 1.985 12.585 -0.2077 0.2012 -1.2285 6200TIP3 OH275173 7.341 1.816 8.830 0.1134 -0.1653 0.1499 6200TIP3 H175174 7.325 1.735 8.782 0.2110 -1.0421 1.5328 6200TIP3 H275175 7.374 1.877 8.765 -2.6721 -0.3020 -1.5290 6201TIP3 OH275176 1.100 10.933 11.977 -0.0292 0.1179 -0.0028 6201TIP3 H175177 1.012 10.952 12.009 -0.1857 1.5746 -1.1862 6201TIP3 H275178 1.092 10.851 11.929 -0.5806 -0.0889 0.4279 6202TIP3 OH275179 9.808 6.069 10.295 -0.4432 -0.1894 -0.8282 6202TIP3 H175180 9.841 5.980 10.288 0.6709 0.2281 -1.0514 6202TIP3 H275181 9.800 6.099 10.204 -3.6730 -1.0326 -0.9528 6203TIP3 OH275182 8.364 6.581 9.340 0.3691 -0.0030 -0.2747 6203TIP3 H175183 8.412 6.572 9.257 0.0306 -0.1408 -0.4584 6203TIP3 H275184 8.272 6.572 9.315 0.3468 -3.8108 0.5569 6204TIP3 OH275185 3.228 0.330 10.699 -0.6259 0.3551 0.2533 6204TIP3 H175186 3.206 0.312 10.607 -2.0330 0.7836 0.4793 6204TIP3 H275187 3.144 0.348 10.740 0.0049 0.3033 1.6103 6205TIP3 OH275188 8.118 2.066 11.224 -1.1163 -0.6049 -0.1706 6205TIP3 H175189 8.124 1.978 11.188 -0.6755 -0.9435 0.7069 6205TIP3 H275190 8.029 2.073 11.258 -0.8855 -1.0181 0.5270 6206TIP3 OH275191 11.138 9.821 11.716 -0.6206 -0.2197 -0.2653 6206TIP3 H175192 11.180 9.776 11.642 0.9020 -0.1801 0.5460 6206TIP3 H275193 11.113 9.751 11.776 -1.6784 -0.2380 -0.7162 6207TIP3 OH275194 10.089 6.480 1.915 0.1323 -0.0632 0.4685 6207TIP3 H175195 10.113 6.487 1.823 0.7475 2.5784 0.7496 6207TIP3 H275196 9.993 6.480 1.915 0.1243 0.5837 -0.1591 6208TIP3 OH275197 4.706 10.757 10.030 0.1467 0.5276 -0.0558 6208TIP3 H175198 4.657 10.711 9.962 -0.5902 0.6736 0.3644 6208TIP3 H275199 4.778 10.799 9.983 -0.7953 1.2780 -0.8732 6209TIP3 OH275200 10.127 5.029 3.475 0.6740 -0.1187 0.3173 6209TIP3 H175201 10.209 5.060 3.513 1.5366 -1.3978 -0.4118 6209TIP3 H275202 10.142 5.030 3.380 0.3224 -1.4996 0.2193 6210TIP3 OH275203 6.334 4.422 11.315 -0.2674 0.1024 -0.4346 6210TIP3 H175204 6.407 4.393 11.261 -1.0127 -2.3431 -0.2558 6210TIP3 H275205 6.375 4.466 11.390 1.0217 -1.0519 -0.4288 6211TIP3 OH275206 4.235 4.668 10.888 0.0949 0.2656 0.0572 6211TIP3 H175207 4.159 4.722 10.909 -1.4433 -1.9237 0.4956 6211TIP3 H275208 4.286 4.665 10.969 -0.5217 0.0012 0.4457 6212TIP3 OH275209 7.619 4.903 9.481 0.6324 0.4028 -0.1567 6212TIP3 H175210 7.697 4.956 9.501 0.1377 1.1042 -0.0662 6212TIP3 H275211 7.601 4.854 9.561 0.9317 0.2941 -0.1541 6213TIP3 OH275212 6.990 9.825 11.965 0.3394 0.0676 0.5756 6213TIP3 H175213 6.956 9.786 11.885 0.0531 -0.5627 0.9912 6213TIP3 H275214 7.028 9.751 12.013 1.3413 0.5765 0.6082 6214TIP3 OH275215 10.874 2.785 0.440 0.1046 0.4016 -0.1879 6214TIP3 H175216 10.826 2.759 0.519 -0.0425 -1.4220 -0.8190 6214TIP3 H275217 10.806 2.804 0.376 0.1346 -1.6889 -0.9296 6215TIP3 OH275218 11.211 8.151 1.192 0.3812 0.0103 0.5081 6215TIP3 H175219 11.238 8.094 1.265 1.5782 2.0316 1.7516 6215TIP3 H275220 11.243 8.106 1.114 -0.0991 -1.7583 1.2539 6216TIP3 OH275221 5.312 6.315 11.032 -0.0409 0.0313 0.4394 6216TIP3 H175222 5.288 6.295 11.123 -1.0853 0.3348 0.2415 6216TIP3 H275223 5.396 6.361 11.039 -0.2435 0.2888 1.2684 6217TIP3 OH275224 7.711 1.893 0.619 -0.1815 -0.2862 0.0026 6217TIP3 H175225 7.734 1.935 0.702 -0.0086 -0.5456 0.0866 6217TIP3 H275226 7.775 1.925 0.556 -0.0323 -0.4459 0.0732 6218TIP3 OH275227 7.586 10.399 4.020 0.1058 0.0069 0.5513 6218TIP3 H175228 7.530 10.465 4.059 -1.3165 -0.7838 -0.1020 6218TIP3 H275229 7.565 10.318 4.068 0.0003 -0.4884 -0.3155 6219TIP3 OH275230 2.226 7.646 10.516 -0.5578 -0.1251 0.3215 6219TIP3 H175231 2.287 7.604 10.576 -0.9210 -0.6419 0.3341 6219TIP3 H275232 2.166 7.577 10.490 -0.8273 0.2576 -0.0946 6220TIP3 OH275233 3.822 5.262 10.050 0.1330 -0.4866 -0.7523 6220TIP3 H175234 3.822 5.170 10.077 -0.9936 -0.2770 0.0382 6220TIP3 H275235 3.898 5.270 9.993 0.0098 -2.0123 -1.1869 6221TIP3 OH275236 10.001 8.915 12.706 0.2402 0.6489 -0.2117 6221TIP3 H175237 9.951 8.837 12.730 1.0196 0.2142 0.0567 6221TIP3 H275238 9.935 8.983 12.693 -0.3352 0.5330 1.7377 6222TIP3 OH275239 2.366 3.648 12.445 -0.2038 0.9251 -0.5475 6222TIP3 H175240 2.316 3.579 12.490 0.8214 0.4507 -0.1046 6222TIP3 H275241 2.378 3.616 12.356 0.7867 0.2294 -0.1821 6223TIP3 OH275242 6.253 6.963 10.935 -0.0639 -0.0936 0.9038 6223TIP3 H175243 6.312 6.911 10.988 0.4218 -0.9481 -0.4266 6223TIP3 H275244 6.186 6.901 10.906 -1.0757 0.6487 1.5781 6224TIP3 OH275245 8.478 1.988 9.289 -0.4775 0.5183 -0.1819 6224TIP3 H175246 8.468 2.010 9.196 1.3501 1.4890 -0.1908 6224TIP3 H275247 8.517 1.901 9.290 -0.0099 0.7197 -0.3614 6225TIP3 OH275248 8.826 8.436 11.851 -0.2257 0.3078 -0.0416 6225TIP3 H175249 8.883 8.422 11.927 -1.1991 0.4487 0.7457 6225TIP3 H275250 8.818 8.350 11.811 0.4721 0.2721 -0.1289 6226TIP3 OH275251 6.452 10.055 2.019 -0.0165 -0.2828 0.5432 6226TIP3 H175252 6.362 10.022 2.014 -0.0384 -0.3654 1.2544 6226TIP3 H275253 6.455 10.127 1.957 -0.7969 0.1957 1.0336 6227TIP3 OH275254 4.304 7.756 9.907 0.5892 -0.0585 -0.5077 6227TIP3 H175255 4.330 7.669 9.880 1.7015 -0.4861 1.7461 6227TIP3 H275256 4.332 7.763 9.998 0.8002 2.7630 -0.6991 6228TIP3 OH275257 5.696 9.904 10.636 0.3881 0.2396 -0.4727 6228TIP3 H175258 5.668 9.859 10.715 0.1071 -0.0329 -0.7266 6228TIP3 H275259 5.792 9.910 10.644 0.3365 0.4640 0.0163 6229TIP3 OH275260 0.983 10.905 11.179 -0.1478 0.3598 -0.4408 6229TIP3 H175261 0.996 10.929 11.270 0.0619 1.6337 -0.7864 6229TIP3 H275262 0.911 10.960 11.149 -0.8655 -0.7380 -0.7941 6230TIP3 OH275263 8.785 2.715 2.511 -0.0648 0.3258 0.3466 6230TIP3 H175264 8.728 2.707 2.435 -0.0545 0.0814 0.3632 6230TIP3 H275265 8.726 2.735 2.584 -0.0668 0.6192 0.2641 6231TIP3 OH275266 9.235 0.623 12.096 0.0176 -0.5211 0.0138 6231TIP3 H175267 9.169 0.691 12.104 2.2972 1.7915 0.7852 6231TIP3 H275268 9.318 0.667 12.116 2.0861 -2.7392 -2.6239 6232TIP3 OH275269 7.949 0.327 10.145 0.1519 -0.0540 0.2126 6232TIP3 H175270 7.865 0.324 10.099 0.5515 0.3768 -0.5642 6232TIP3 H275271 7.945 0.406 10.198 0.5714 0.7010 -0.8487 6233TIP3 OH275272 6.294 9.053 9.699 -0.1703 0.0543 -0.6235 6233TIP3 H175273 6.222 9.090 9.648 0.6190 -0.6423 -2.2932 6233TIP3 H275274 6.364 9.039 9.636 1.7507 1.4131 1.0616 6234TIP3 OH275275 4.694 7.711 9.955 -0.1369 -0.2464 0.1815 6234TIP3 H175276 4.645 7.633 9.982 0.0776 -0.2412 0.5984 6234TIP3 H275277 4.655 7.782 10.007 1.7245 -0.5797 2.1872 6235TIP3 OH275278 9.359 10.891 10.060 0.9836 0.5590 -0.1239 6235TIP3 H175279 9.366 10.985 10.043 1.8513 0.4495 -0.4471 6235TIP3 H275280 9.271 10.879 10.094 0.8808 1.4982 -0.0366 6236TIP3 OH275281 2.600 7.192 11.141 -0.2139 -0.3165 0.3355 6236TIP3 H175282 2.656 7.119 11.169 1.1173 0.7728 0.6202 6236TIP3 H275283 2.625 7.265 11.197 0.9401 1.3178 -2.1048 6237TIP3 OH275284 0.860 6.076 12.872 0.2960 -0.3796 0.0530 6237TIP3 H175285 0.837 5.991 12.836 3.0164 -1.2868 0.2663 6237TIP3 H275286 0.847 6.067 12.967 -2.3450 0.5131 -0.1365 6238TIP3 OH275287 6.827 10.147 11.718 -0.1755 -0.1330 -0.2429 6238TIP3 H175288 6.824 10.226 11.663 0.8090 -0.1040 -0.2619 6238TIP3 H275289 6.735 10.119 11.724 -0.7081 1.6753 0.7429 6239TIP3 OH275290 5.455 1.696 0.402 -0.0172 -0.0198 -0.2275 6239TIP3 H175291 5.451 1.603 0.423 -0.1388 -0.1696 -0.8847 6239TIP3 H275292 5.375 1.713 0.353 -1.0437 0.9093 1.6555 6240TIP3 OH275293 1.191 4.227 0.155 0.6988 0.0756 0.6019 6240TIP3 H175294 1.286 4.228 0.168 0.7578 -2.1703 0.8077 6240TIP3 H275295 1.155 4.231 0.244 0.4436 3.3657 0.4625 6241TIP3 OH275296 1.702 0.948 13.379 0.7678 0.3492 0.1368 6241TIP3 H175297 1.786 0.905 13.365 -0.3114 -2.4375 1.3977 6241TIP3 H275298 1.723 1.028 13.426 2.7098 -0.5569 0.9214 6242TIP3 OH275299 7.394 0.246 0.369 -0.1596 -0.0716 -0.3751 6242TIP3 H175300 7.301 0.226 0.369 -0.8129 2.5428 -0.5053 6242TIP3 H275301 7.418 0.247 0.276 -0.9842 2.8039 -0.6636 6243TIP3 OH275302 10.485 9.681 1.830 0.0749 -0.2530 -0.2416 6243TIP3 H175303 10.560 9.638 1.790 1.8397 1.7996 0.6354 6243TIP3 H275304 10.516 9.707 1.917 -2.1429 -0.5535 0.7079 6244TIP3 OH275305 10.807 0.240 11.903 0.0678 0.3575 -0.4547 6244TIP3 H175306 10.834 0.330 11.891 1.1944 0.1840 0.5653 6244TIP3 H275307 10.728 0.245 11.957 -0.3453 0.7593 -1.0954 6245TIP3 OH275308 10.849 6.552 11.655 0.5549 0.0979 -0.4871 6245TIP3 H175309 10.786 6.613 11.617 1.0860 0.6803 -0.4552 6245TIP3 H275310 10.843 6.567 11.749 2.3539 1.8293 -0.5881 6246TIP3 OH275311 9.386 9.519 12.305 0.4258 -0.5095 -1.0118 6246TIP3 H175312 9.437 9.505 12.224 0.9414 0.2960 -0.8354 6246TIP3 H275313 9.348 9.606 12.295 2.2150 0.5265 0.4886 6247TIP3 OH275314 6.812 7.077 11.366 -0.1621 0.8197 0.3492 6247TIP3 H175315 6.756 7.113 11.435 -1.0301 0.1887 -0.0110 6247TIP3 H275316 6.813 6.983 11.383 0.1253 0.7347 -0.1307 6248TIP3 OH275317 8.582 11.163 10.563 -0.1492 -0.3303 -0.9924 6248TIP3 H175318 8.527 11.199 10.633 1.5946 -2.2833 1.5816 6248TIP3 H275319 8.639 11.235 10.538 -0.9241 0.4647 -0.5586 6249TIP3 OH275320 7.584 6.525 9.560 0.1316 -0.1272 0.4378 6249TIP3 H175321 7.557 6.434 9.576 1.1067 -1.1060 -2.8002 6249TIP3 H275322 7.680 6.521 9.557 0.1323 0.5047 -1.9020 6250TIP3 OH275323 9.210 10.340 4.282 0.5908 -0.0551 -0.3462 6250TIP3 H175324 9.266 10.297 4.217 -0.6207 -0.7366 -0.9732 6250TIP3 H275325 9.168 10.268 4.329 -0.3550 0.4289 -0.4281 6251TIP3 OH275326 3.987 6.583 13.287 -0.3722 -0.6053 0.2431 6251TIP3 H175327 3.935 6.657 13.319 -2.8022 -1.9826 -0.2832 6251TIP3 H275328 4.077 6.608 13.305 -1.2509 1.3308 2.5193 6252TIP3 OH275329 5.721 2.276 10.592 0.1081 0.7471 0.0788 6252TIP3 H175330 5.747 2.368 10.584 -0.1196 0.8111 0.0751 6252TIP3 H275331 5.690 2.253 10.504 -2.1447 1.3721 0.6310 6253TIP3 OH275332 9.945 4.134 0.658 0.1380 0.0183 0.4213 6253TIP3 H175333 10.033 4.103 0.638 -0.1930 -0.3072 -0.6156 6253TIP3 H275334 9.918 4.181 0.579 -0.1653 1.1826 1.1801 6254TIP3 OH275335 0.599 3.327 10.943 0.0672 0.1048 0.3575 6254TIP3 H175336 0.503 3.323 10.946 0.0771 0.2468 1.0347 6254TIP3 H275337 0.627 3.279 11.021 0.5271 0.6256 0.5177 6255TIP3 OH275338 9.764 3.458 10.503 0.4255 0.1043 0.7341 6255TIP3 H175339 9.833 3.413 10.455 -0.0029 0.5348 -0.3278 6255TIP3 H275340 9.807 3.494 10.581 1.0819 -0.8384 0.8139 6256TIP3 OH275341 8.382 6.483 9.590 0.0935 -0.5265 -0.4326 6256TIP3 H175342 8.427 6.399 9.581 1.2698 0.1383 -0.8232 6256TIP3 H275343 8.388 6.524 9.504 0.3344 0.3632 -0.0058 6257TIP3 OH275344 7.605 10.045 11.415 0.4026 0.0325 -0.1333 6257TIP3 H175345 7.579 10.117 11.358 1.3654 -1.6405 -2.8908 6257TIP3 H275346 7.523 10.016 11.456 -0.5178 0.7015 -1.4236 6258TIP3 OH275347 3.147 6.971 0.483 -0.0222 0.2191 -0.1727 6258TIP3 H175348 3.212 7.037 0.506 -1.5692 1.7068 0.1125 6258TIP3 H275349 3.163 6.955 0.390 -0.5270 2.1142 -0.6325 6259TIP3 OH275350 3.856 5.887 10.677 -0.5100 -0.0687 0.0611 6259TIP3 H175351 3.775 5.923 10.713 -1.6530 -0.6040 -1.8170 6259TIP3 H275352 3.925 5.945 10.711 -1.6872 0.5320 1.5223 6260TIP3 OH275353 1.538 7.766 13.460 -0.0320 0.1702 -0.0027 6260TIP3 H175354 1.593 7.710 13.514 -0.8015 1.4386 2.2249 6260TIP3 H275355 1.574 7.854 13.473 -2.3213 1.0065 1.3153 6261TIP3 OH275356 6.070 2.544 9.210 0.0180 -0.2202 -0.4948 6261TIP3 H175357 6.137 2.533 9.142 1.3215 0.0823 0.6772 6261TIP3 H275358 6.008 2.473 9.195 0.7381 -0.6569 -1.4817 6262TIP3 OH275359 3.000 11.333 8.642 -0.3934 0.1560 0.0228 6262TIP3 H175360 3.001 11.374 8.728 0.7996 4.3097 -1.7143 6262TIP3 H275361 2.910 11.304 8.629 -0.8621 0.5132 2.1524 6263TIP3 OH275362 1.031 10.528 10.644 -0.5222 -0.1061 0.0213 6263TIP3 H175363 0.988 10.482 10.715 0.0682 0.5786 0.8425 6263TIP3 H275364 1.033 10.620 10.671 -0.5450 0.2150 -1.0054 6264TIP3 OH275365 8.101 10.765 10.387 -0.2290 -0.4473 0.2251 6264TIP3 H175366 8.166 10.813 10.335 -0.9259 -0.9321 -1.1622 6264TIP3 H275367 8.153 10.719 10.453 0.8393 -0.6737 -0.7287 6265TIP3 OH275368 7.858 8.010 4.049 -0.8100 -0.6615 -0.4797 6265TIP3 H175369 7.889 8.010 3.958 -1.6059 0.5587 -0.7689 6265TIP3 H275370 7.881 8.097 4.082 -0.4848 -1.1154 0.5173 6266TIP3 OH275371 3.728 4.391 9.301 0.0227 -0.1681 -0.1969 6266TIP3 H175372 3.748 4.461 9.239 0.8425 -0.4677 -0.2752 6266TIP3 H275373 3.773 4.314 9.267 0.6559 -0.2910 0.8687 6267TIP3 OH275374 6.166 10.062 10.026 0.0334 0.4176 -0.3728 6267TIP3 H175375 6.146 9.984 10.077 -0.6039 0.3130 -0.7781 6267TIP3 H275376 6.113 10.054 9.947 0.4797 0.9250 -0.7318 6268TIP3 OH275377 5.044 9.958 9.366 0.4032 0.4896 0.5632 6268TIP3 H175378 4.969 10.000 9.322 0.2572 -0.7726 -0.4362 6268TIP3 H275379 5.062 9.880 9.314 0.6613 -0.7159 2.3890 6269TIP3 OH275380 6.920 9.948 10.350 0.1580 -0.0599 -0.3674 6269TIP3 H175381 6.855 9.921 10.285 -1.7205 2.8239 0.1463 6269TIP3 H275382 6.967 9.867 10.372 -1.4567 -1.7558 -2.7220 6270TIP3 OH275383 6.590 9.161 11.603 0.1771 0.2623 0.1069 6270TIP3 H175384 6.595 9.068 11.625 -0.1902 0.4911 1.2411 6270TIP3 H275385 6.673 9.180 11.561 -0.6044 -1.0683 -2.2308 6271TIP3 OH275386 9.484 4.483 9.967 -0.1432 -0.0625 -0.0401 6271TIP3 H175387 9.499 4.571 10.002 0.0030 -0.6266 1.3957 6271TIP3 H275388 9.479 4.495 9.872 2.0863 1.1937 -0.0648 6272TIP3 OH275389 3.967 4.545 8.864 -0.6473 0.3273 -0.3221 6272TIP3 H175390 4.016 4.596 8.929 -0.2314 -0.4019 -0.0521 6272TIP3 H275391 3.882 4.590 8.859 -0.7823 0.2710 0.9130 6273TIP3 OH275392 4.195 6.548 1.198 -0.5722 0.2856 0.3190 6273TIP3 H175393 4.213 6.478 1.135 1.6269 0.0447 1.0995 6273TIP3 H275394 4.162 6.620 1.145 3.1700 0.8448 -1.6048 6274TIP3 OH275395 5.394 1.285 11.596 -0.7908 -0.0618 -0.0836 6274TIP3 H175396 5.334 1.332 11.655 -0.6267 -1.8873 1.6226 6274TIP3 H275397 5.337 1.229 11.544 -0.6268 -3.2236 2.8347 6275TIP3 OH275398 9.276 7.309 8.828 0.0231 0.1122 0.5763 6275TIP3 H175399 9.269 7.220 8.792 -1.8433 0.7872 -0.8995 6275TIP3 H275400 9.321 7.359 8.760 -1.5215 0.8937 0.0681 6276TIP3 OH275401 7.137 0.996 9.798 -0.2599 -0.3507 -0.1560 6276TIP3 H175402 7.188 0.954 9.867 -0.5454 -1.0512 -0.3597 6276TIP3 H275403 7.152 0.941 9.721 -0.3249 0.1545 -0.5354 6277TIP3 OH275404 1.835 4.456 1.462 -0.0213 0.3064 0.0371 6277TIP3 H175405 1.917 4.427 1.502 0.4414 0.1854 -0.9809 6277TIP3 H275406 1.815 4.390 1.396 -1.2728 0.0030 0.6805 6278TIP3 OH275407 3.672 10.184 2.917 0.4707 0.7641 -0.0343 6278TIP3 H175408 3.701 10.230 2.996 -0.9955 -0.5648 1.3600 6278TIP3 H275409 3.579 10.205 2.910 -0.8069 -3.3012 1.8152 6279TIP3 OH275410 1.753 11.071 9.616 -0.1095 -0.1498 0.3940 6279TIP3 H175411 1.759 11.100 9.525 0.1541 0.1721 0.5167 6279TIP3 H275412 1.677 11.118 9.651 -0.3651 -0.4655 0.2707 6280TIP3 OH275413 5.876 6.801 8.680 0.3698 0.1657 0.2818 6280TIP3 H175414 5.893 6.710 8.658 -1.3832 -0.0159 -0.4817 6280TIP3 H275415 5.841 6.839 8.600 0.7770 1.4451 0.6858 6281TIP3 OH275416 1.920 11.192 0.100 -0.1786 -0.2324 0.5088 6281TIP3 H175417 1.953 11.137 0.171 -0.5628 -2.3541 -0.8394 6281TIP3 H275418 1.995 11.204 0.041 0.0734 1.2930 1.1044 6282TIP3 OH275419 5.090 2.763 1.718 0.0410 -0.2841 0.1546 6282TIP3 H175420 5.103 2.810 1.799 -1.5833 0.4323 0.0366 6282TIP3 H275421 5.166 2.784 1.664 0.6729 -0.0401 1.1355 6283TIP3 OH275422 10.177 2.987 9.354 0.3588 -0.1365 -0.3812 6283TIP3 H175423 10.171 2.892 9.343 1.1718 -0.4830 1.6240 6283TIP3 H275424 10.096 3.021 9.317 -1.3788 -1.9279 1.5071 6284TIP3 OH275425 6.532 1.136 9.913 -0.1339 -0.4496 0.6341 6284TIP3 H175426 6.584 1.173 9.984 -1.1212 -0.1283 1.2071 6284TIP3 H275427 6.442 1.166 9.930 -0.4610 -0.7010 -0.5154 6285TIP3 OH275428 7.126 1.714 10.759 -0.5974 0.3610 -0.5463 6285TIP3 H175429 7.126 1.622 10.783 0.0697 0.5888 0.4264 6285TIP3 H275430 7.036 1.733 10.734 -0.5395 -0.7795 -1.7347 6286TIP3 OH275431 7.698 5.644 11.548 0.4208 -0.4342 0.4668 6286TIP3 H175432 7.710 5.686 11.463 -0.2244 -1.6904 -0.2842 6286TIP3 H275433 7.762 5.573 11.549 0.0895 -0.7306 0.8181 6287TIP3 OH275434 6.674 6.309 4.542 0.1534 -0.3127 -0.0691 6287TIP3 H175435 6.611 6.381 4.537 2.2723 1.5697 -1.3848 6287TIP3 H275436 6.717 6.321 4.627 1.2758 0.7332 -0.7508 6288TIP3 OH275437 9.332 9.341 1.155 -0.2569 0.1163 0.1759 6288TIP3 H175438 9.297 9.422 1.192 0.5801 0.2519 0.6989 6288TIP3 H275439 9.273 9.320 1.083 -0.5469 1.1261 0.1058 6289TIP3 OH275440 5.081 3.353 9.164 -0.5038 0.0850 -0.3248 6289TIP3 H175441 5.011 3.405 9.125 1.6210 2.8550 -0.7861 6289TIP3 H275442 5.119 3.306 9.090 1.2473 2.5733 -1.1553 6290TIP3 OH275443 8.788 2.713 9.466 0.3681 0.0025 -0.2790 6290TIP3 H175444 8.710 2.663 9.440 0.3444 -0.1305 0.0489 6290TIP3 H275445 8.824 2.744 9.383 -0.1616 0.2519 -0.4241 6291TIP3 OH275446 7.480 10.629 10.841 0.2668 -0.1735 -0.2459 6291TIP3 H175447 7.493 10.570 10.768 -1.8394 0.7360 -1.4462 6291TIP3 H275448 7.476 10.572 10.918 -2.9966 -1.8359 -1.4887 6292TIP3 OH275449 5.193 10.439 8.773 0.1979 -0.0550 -0.4415 6292TIP3 H175450 5.285 10.411 8.775 0.0615 -0.5218 -0.6034 6292TIP3 H275451 5.157 10.399 8.695 -0.8591 -2.2277 1.0572 6293TIP3 OH275452 7.950 11.368 11.824 0.3027 -0.2706 0.0835 6293TIP3 H175453 7.980 11.453 11.794 -0.9356 0.3487 0.5169 6293TIP3 H275454 8.008 11.305 11.782 -0.0224 0.6667 -1.8600 6294TIP3 OH275455 7.155 11.552 13.573 -0.0309 0.2182 0.0335 6294TIP3 H175456 7.133 11.645 13.570 -1.3504 -0.0458 0.7351 6294TIP3 H275457 7.213 11.538 13.498 1.2090 1.8472 0.6427 6295TIP3 OH275458 8.561 5.473 12.753 0.1154 0.4436 0.2778 6295TIP3 H175459 8.507 5.496 12.678 0.7964 0.7833 -0.1222 6295TIP3 H275460 8.638 5.430 12.714 0.6163 0.8945 0.7559 6296TIP3 OH275461 1.791 10.863 11.326 0.4824 -0.6349 0.4709 6296TIP3 H175462 1.887 10.857 11.320 0.5709 0.1191 0.9915 6296TIP3 H275463 1.763 10.773 11.345 1.1619 -0.7089 1.1754 6297TIP3 OH275464 8.242 5.199 9.873 -0.5565 0.1999 -0.3980 6297TIP3 H175465 8.147 5.193 9.874 -0.5119 -0.8202 -1.1524 6297TIP3 H275466 8.272 5.112 9.897 0.1869 0.1221 -1.5479 6298TIP3 OH275467 3.683 7.262 12.962 -0.5632 -0.6426 0.0484 6298TIP3 H175468 3.718 7.198 12.900 -1.0217 0.4876 -1.4110 6298TIP3 H275469 3.745 7.334 12.960 -0.9439 -0.2986 0.3942 6299TIP3 OH275470 7.827 8.105 8.457 0.8373 0.0742 0.1093 6299TIP3 H175471 7.764 8.039 8.484 1.0576 0.0522 0.5799 6299TIP3 H275472 7.785 8.150 8.383 -0.3394 0.9945 1.3083 6300TIP3 OH275473 6.967 10.881 9.482 -0.1327 -0.5595 0.2226 6300TIP3 H175474 6.952 10.797 9.526 1.2769 -1.3505 -0.6892 6300TIP3 H275475 6.920 10.873 9.399 -0.4339 -0.2328 0.3627 6301TIP3 OH275476 6.739 7.588 8.965 -0.5172 0.5233 0.1870 6301TIP3 H175477 6.698 7.616 8.884 1.2010 0.0306 -0.9002 6301TIP3 H275478 6.831 7.612 8.955 -0.2731 0.5605 2.0522 6302TIP3 OH275479 4.662 6.864 8.651 -0.2603 0.4721 -0.2091 6302TIP3 H175480 4.748 6.838 8.684 -0.9456 -1.6365 0.1019 6302TIP3 H275481 4.639 6.942 8.702 1.1763 0.6985 0.1375 6303TIP3 OH275482 7.057 10.261 11.573 -0.2478 -0.5057 -0.1584 6303TIP3 H175483 6.989 10.210 11.618 -0.6645 0.8422 0.8043 6303TIP3 H275484 7.083 10.327 11.637 0.5793 0.2213 -1.2192 6304TIP3 OH275485 5.375 10.457 8.544 0.3022 0.3290 -0.0718 6304TIP3 H175486 5.323 10.484 8.468 0.3779 -0.5535 -0.4414 6304TIP3 H275487 5.455 10.508 8.537 -0.5914 1.9361 0.6691 6305TIP3 OH275488 5.571 5.661 9.506 -0.5200 -0.2267 0.2397 6305TIP3 H175489 5.627 5.644 9.581 0.3947 -0.0351 -0.3885 6305TIP3 H275490 5.631 5.680 9.434 -1.4071 1.6522 -0.0656 6306TIP3 OH275491 6.290 9.824 9.358 0.3214 0.4633 -0.1320 6306TIP3 H175492 6.262 9.821 9.449 1.3054 0.5755 0.1835 6306TIP3 H275493 6.378 9.862 9.361 1.5704 -2.1490 -0.8474 6307TIP3 OH275494 6.637 10.840 3.983 0.2955 -0.7173 0.4541 6307TIP3 H175495 6.599 10.758 4.016 -1.4450 0.1645 0.7932 6307TIP3 H275496 6.728 10.818 3.962 0.0480 -2.5685 1.1155 6308TIP3 OH275497 6.665 0.191 12.182 0.7508 0.0217 -0.6512 6308TIP3 H175498 6.642 0.105 12.217 0.1647 0.3399 -0.2333 6308TIP3 H275499 6.600 0.208 12.114 -0.1524 0.8182 0.3680 6309TIP3 OH275500 6.411 1.211 8.892 0.0112 -0.8647 0.0125 6309TIP3 H175501 6.368 1.291 8.921 1.0401 -0.1271 -0.4501 6309TIP3 H275502 6.445 1.171 8.973 0.1996 -0.4116 0.1577 6310TIP3 OH275503 10.849 5.968 10.916 -0.6314 0.2111 -0.4869 6310TIP3 H175504 10.812 5.892 10.870 -1.1704 1.0128 -1.4346 6310TIP3 H275505 10.787 5.985 10.987 -1.0094 0.3074 -0.8321 6311TIP3 OH275506 6.035 10.458 8.993 -0.3445 -0.8412 -0.1144 6311TIP3 H175507 6.059 10.402 8.919 0.8306 2.4202 -2.4533 6311TIP3 H275508 5.950 10.494 8.970 0.4998 1.0267 -0.5259 6312TIP3 OH275509 2.066 10.013 8.899 0.4469 0.6557 -0.1854 6312TIP3 H175510 2.139 9.972 8.946 1.1657 0.8887 -1.0860 6312TIP3 H275511 2.106 10.084 8.850 -0.6626 1.8931 0.6616 6313TIP3 OH275512 10.923 10.433 11.420 0.1859 0.5201 0.1692 6313TIP3 H175513 10.966 10.491 11.483 -0.7759 -0.7722 2.1210 6313TIP3 H275514 10.972 10.351 11.425 -0.0628 0.3201 -0.5663 6314TIP3 OH275515 7.353 5.131 1.026 -0.1673 -0.3909 -0.3759 6314TIP3 H175516 7.268 5.161 0.993 -0.1503 0.5740 0.4394 6314TIP3 H275517 7.347 5.140 1.121 0.9932 0.0766 -0.3331 6315TIP3 OH275518 9.214 4.652 10.124 0.3052 0.5667 0.3639 6315TIP3 H175519 9.167 4.724 10.083 0.5947 1.0439 0.8633 6315TIP3 H275520 9.197 4.662 10.218 0.8193 0.3250 0.4862 6316TIP3 OH275521 5.472 1.628 1.635 0.0713 -0.4451 0.7938 6316TIP3 H175522 5.560 1.652 1.664 -0.6776 0.7769 2.2397 6316TIP3 H275523 5.414 1.681 1.691 -1.5507 -0.4215 -0.8284 6317TIP3 OH275524 2.684 6.723 10.439 0.5720 -0.8086 0.0761 6317TIP3 H175525 2.698 6.705 10.532 2.2989 0.2799 0.0619 6317TIP3 H275526 2.734 6.655 10.393 2.1824 0.3767 -0.0029 6318TIP3 OH275527 7.314 6.646 9.719 -0.4601 0.1010 -0.0027 6318TIP3 H175528 7.328 6.736 9.689 -0.6668 -0.4717 -1.9692 6318TIP3 H275529 7.250 6.610 9.658 0.6762 -1.8087 -0.1587 6319TIP3 OH275530 8.962 6.519 12.862 -0.5342 0.1265 -0.2045 6319TIP3 H175531 9.048 6.555 12.882 -0.1653 0.5245 -2.2859 6319TIP3 H275532 8.902 6.591 12.876 -0.5194 -0.0579 0.9299 6320TIP3 OH275533 11.037 10.332 9.489 0.3831 -0.7330 0.3255 6320TIP3 H175534 11.100 10.384 9.440 -1.7097 1.5755 -0.1219 6320TIP3 H275535 11.067 10.338 9.580 -0.0257 1.7943 0.3676 6321TIP3 OH275536 5.896 10.660 12.927 0.0563 -0.1442 0.4764 6321TIP3 H175537 5.816 10.624 12.965 2.0632 -1.8451 3.4951 6321TIP3 H275538 5.874 10.751 12.908 -1.9859 0.1478 3.4550 6322TIP3 OH275539 5.345 9.346 9.624 -0.0662 -0.4822 -0.6687 6322TIP3 H175540 5.288 9.404 9.574 1.3745 1.7164 0.0608 6322TIP3 H275541 5.433 9.368 9.593 0.6399 -1.0637 0.8364 6323TIP3 OH275542 3.250 10.363 10.395 -0.2290 0.4862 -0.2236 6323TIP3 H175543 3.203 10.329 10.471 -0.3948 -0.6946 -0.8413 6323TIP3 H275544 3.327 10.308 10.387 -0.7197 -0.0559 -1.4932 6324TIP3 OH275545 0.771 8.122 9.968 -0.1012 0.0709 -0.2639 6324TIP3 H175546 0.698 8.097 10.024 -1.3204 0.4734 -1.6137 6324TIP3 H275547 0.842 8.062 9.992 -0.5544 0.2587 1.6971 6325TIP3 OH275548 0.767 10.897 1.674 0.0072 -0.7055 0.4781 6325TIP3 H175549 0.754 10.890 1.579 -0.2241 -1.2712 0.5424 6325TIP3 H275550 0.829 10.827 1.694 0.8392 0.0679 0.6014 6326TIP3 OH275551 9.132 7.522 8.549 -0.0606 -0.4269 -0.2588 6326TIP3 H175552 9.215 7.480 8.571 0.4666 -0.1313 -1.5986 6326TIP3 H275553 9.143 7.551 8.459 -0.6199 2.1026 0.4248 6327TIP3 OH275554 10.233 4.250 11.203 0.3693 0.5041 -0.1309 6327TIP3 H175555 10.320 4.282 11.225 0.0520 0.7912 0.7574 6327TIP3 H275556 10.185 4.328 11.175 0.5880 0.2389 -1.3084 6328TIP3 OH275557 9.758 3.435 -0.005 0.4426 -0.2802 -0.0735 6328TIP3 H175558 9.674 3.433 0.040 -0.8216 -1.7565 -2.2972 6328TIP3 H275559 9.795 3.348 0.010 0.7854 -0.2141 -0.5225 6329TIP3 OH275560 5.958 0.540 10.189 -0.5122 -0.3773 -0.3213 6329TIP3 H175561 5.937 0.494 10.271 0.2443 -0.6954 -0.2970 6329TIP3 H275562 5.936 0.478 10.120 -0.6816 -0.2960 -0.3412 6330TIP3 OH275563 7.776 1.810 11.335 0.2843 0.0643 0.1811 6330TIP3 H175564 7.783 1.783 11.243 0.9815 -0.2123 0.3134 6330TIP3 H275565 7.685 1.793 11.358 -0.4019 1.8433 -0.9842 6331TIP3 OH275566 4.391 4.075 0.666 -0.2259 0.3717 -0.0270 6331TIP3 H175567 4.342 4.032 0.736 0.3184 2.8588 2.0706 6331TIP3 H275568 4.464 4.015 0.648 -0.3685 -0.3604 1.5831 6332TIP3 OH275569 8.096 8.084 10.559 -0.0529 -0.3154 0.1592 6332TIP3 H175570 8.046 8.056 10.637 -0.3702 -0.9796 -0.2675 6332TIP3 H275571 8.184 8.051 10.575 -0.2437 -0.9121 0.0071 6333TIP3 OH275572 5.850 6.658 10.045 -0.3042 -0.5157 0.4801 6333TIP3 H175573 5.819 6.749 10.046 -1.2765 -0.8056 -0.4856 6333TIP3 H275574 5.788 6.611 10.101 -1.1892 -0.9486 -0.7944 6334TIP3 OH275575 3.348 4.199 3.797 -0.3414 0.5164 -0.1107 6334TIP3 H175576 3.297 4.160 3.726 2.2835 -1.8493 -0.9195 6334TIP3 H275577 3.351 4.293 3.776 -1.8731 0.2722 -1.6061 6335TIP3 OH275578 10.705 4.299 11.946 0.3221 0.6550 0.3183 6335TIP3 H175579 10.762 4.266 11.877 -0.7613 -0.8431 0.0974 6335TIP3 H275580 10.666 4.378 11.908 2.1053 1.6416 0.4350 6336TIP3 OH275581 3.845 10.860 9.641 0.0587 -0.4458 0.3692 6336TIP3 H175582 3.925 10.867 9.694 1.2902 -1.8352 -1.2161 6336TIP3 H275583 3.865 10.910 9.562 0.1544 -2.3800 -0.8904 6337TIP3 OH275584 2.396 8.140 10.349 0.2482 -0.4485 -0.7629 6337TIP3 H175585 2.389 8.046 10.328 -1.4648 -0.2076 -1.4809 6337TIP3 H275586 2.483 8.149 10.388 0.4998 -2.3211 -0.7539 6338TIP3 OH275587 7.573 5.589 9.028 -0.2510 -0.1386 0.3447 6338TIP3 H175588 7.511 5.661 9.017 -0.4461 0.0609 2.3630 6338TIP3 H275589 7.557 5.532 8.952 -1.6169 0.8344 -0.1394 6339TIP3 OH275590 5.679 6.161 1.520 0.3210 0.6589 0.0015 6339TIP3 H175591 5.617 6.099 1.480 -0.9904 0.7038 1.8054 6339TIP3 H275592 5.714 6.114 1.596 1.4052 1.1725 -0.1691 6340TIP3 OH275593 4.661 1.322 11.729 -0.6654 -0.0153 -0.6723 6340TIP3 H175594 4.617 1.390 11.678 -2.7036 0.6477 1.7232 6340TIP3 H275595 4.748 1.314 11.690 -1.3011 2.0308 -2.7220 6341TIP3 OH275596 2.826 4.080 11.771 0.2210 0.0151 -0.2747 6341TIP3 H175597 2.830 4.005 11.830 0.3498 1.2957 1.4417 6341TIP3 H275598 2.882 4.056 11.697 -1.1697 -2.2657 -0.6585 6342TIP3 OH275599 4.404 0.135 11.138 -0.2390 0.4906 0.1468 6342TIP3 H175600 4.397 0.047 11.099 0.8392 -0.6553 2.3461 6342TIP3 H275601 4.319 0.176 11.121 -0.4275 -0.5500 -1.8121 6343TIP3 OH275602 3.273 3.793 3.142 -0.2998 -0.0813 -0.2098 6343TIP3 H175603 3.275 3.700 3.167 3.3914 -0.7777 -2.4753 6343TIP3 H275604 3.310 3.838 3.218 -1.4198 -0.4868 0.6148 6344TIP3 OH275605 6.377 3.968 1.505 0.1691 -0.0244 -0.3416 6344TIP3 H175606 6.424 4.043 1.470 0.7081 0.3369 1.0605 6344TIP3 H275607 6.323 3.937 1.433 1.1339 0.7277 -1.4195 6345TIP3 OH275608 8.756 8.197 10.170 0.1101 0.1103 0.2173 6345TIP3 H175609 8.785 8.281 10.135 1.3055 -0.5802 -0.5530 6345TIP3 H275610 8.745 8.212 10.264 -0.1219 1.2235 0.0280 6346TIP3 OH275611 6.720 7.196 12.705 -0.3472 -0.1376 -0.6743 6346TIP3 H175612 6.641 7.148 12.682 -0.3438 -0.7423 0.5135 6346TIP3 H275613 6.789 7.130 12.703 0.1218 0.3553 -1.5371 6347TIP3 OH275614 0.927 4.111 0.788 -0.0317 0.0253 -0.0800 6347TIP3 H175615 0.961 4.069 0.868 -0.9651 1.1103 0.9294 6347TIP3 H275616 0.864 4.049 0.753 1.2062 -0.9542 -0.6234 6348TIP3 OH275617 9.323 8.987 11.320 -0.0188 -0.2102 -0.0554 6348TIP3 H175618 9.410 8.995 11.279 0.2937 0.6747 0.7241 6348TIP3 H275619 9.314 9.068 11.372 -0.0148 -1.6205 2.3000 6349TIP3 OH275620 3.717 0.613 10.048 0.2455 0.0147 -0.0358 6349TIP3 H175621 3.659 0.638 10.120 0.6674 3.6998 -0.7515 6349TIP3 H275622 3.788 0.566 10.090 0.0844 1.3621 1.8895 6350TIP3 OH275623 8.108 0.866 12.480 -0.4779 0.6827 -0.0753 6350TIP3 H175624 8.127 0.840 12.570 0.7812 0.4353 -0.3816 6350TIP3 H275625 8.014 0.881 12.477 -0.8598 -1.3656 0.7559 6351TIP3 OH275626 6.585 5.231 11.301 -0.0176 -0.0159 -0.5014 6351TIP3 H175627 6.491 5.249 11.304 0.2391 1.3846 -0.3867 6351TIP3 H275628 6.591 5.145 11.259 -1.2919 0.4676 -1.7696 6352TIP3 OH275629 7.218 10.475 10.032 0.1747 -0.3847 -0.4192 6352TIP3 H175630 7.152 10.439 10.091 -1.3944 1.6291 -0.8063 6352TIP3 H275631 7.299 10.429 10.054 -0.1390 0.7243 3.7992 6353TIP3 OH275632 9.850 0.792 9.558 0.1939 -0.3503 -0.4541 6353TIP3 H175633 9.825 0.727 9.624 -0.2315 0.3476 0.0806 6353TIP3 H275634 9.813 0.874 9.589 -1.2584 -0.2385 -2.2832 6354TIP3 OH275635 10.283 6.942 9.948 -0.3150 0.0698 0.1502 6354TIP3 H175636 10.203 6.944 9.895 0.0064 0.2823 -0.3263 6354TIP3 H275637 10.255 6.975 10.034 -1.1321 -1.5121 0.5375 6355TIP3 OH275638 9.383 9.807 12.028 -0.2657 -0.0573 0.1148 6355TIP3 H175639 9.446 9.805 12.100 0.1366 0.7872 -0.2108 6355TIP3 H275640 9.435 9.789 11.950 -0.3038 1.2349 -0.2299 6356TIP3 OH275641 1.416 10.915 1.476 -0.3207 0.0280 0.3508 6356TIP3 H175642 1.383 10.863 1.549 1.7417 0.2528 1.5219 6356TIP3 H275643 1.508 10.930 1.497 -0.5134 3.0856 -0.5630 6357TIP3 OH275644 6.707 3.211 1.867 -0.0423 0.1484 0.4211 6357TIP3 H175645 6.764 3.267 1.919 1.5809 -0.3037 -0.7924 6357TIP3 H275646 6.740 3.122 1.882 -0.4510 -0.1359 -0.2865 6358TIP3 OH275647 5.223 3.256 11.281 0.0518 0.1028 0.1495 6358TIP3 H175648 5.275 3.262 11.361 -1.9730 2.0875 1.4107 6358TIP3 H275649 5.151 3.317 11.294 -0.2488 0.6896 -3.3084 6359TIP3 OH275650 8.282 1.588 8.732 -0.4875 0.0015 -0.4472 6359TIP3 H175651 8.247 1.633 8.656 -2.3748 -0.5786 0.0275 6359TIP3 H275652 8.344 1.525 8.697 -0.7408 0.2883 -1.4260 6360TIP3 OH275653 0.759 4.067 0.227 0.2534 0.0040 0.1976 6360TIP3 H175654 0.713 4.106 0.153 0.6439 0.5059 0.2159 6360TIP3 H275655 0.782 3.979 0.197 0.8926 0.3957 -0.4856 6361TIP3 OH275656 6.126 7.371 1.839 0.3350 -0.2397 0.0736 6361TIP3 H175657 6.148 7.336 1.926 1.4876 -2.4840 -1.0278 6361TIP3 H275658 6.098 7.295 1.789 -1.0192 1.1220 -1.3590 6362TIP3 OH275659 8.127 8.971 13.477 -0.0640 -0.6341 0.4386 6362TIP3 H175660 8.063 9.017 13.533 -0.3379 -0.7358 0.2117 6362TIP3 H275661 8.075 8.904 13.432 0.2582 -0.8932 0.4557 6363TIP3 OH275662 8.332 8.621 10.207 0.3582 0.1193 -0.4985 6363TIP3 H175663 8.391 8.659 10.271 0.7541 -0.0103 -0.7844 6363TIP3 H275664 8.280 8.557 10.256 0.9798 -0.3182 -0.4106 6364TIP3 OH275665 9.718 10.320 1.052 -0.3611 0.1359 -0.5979 6364TIP3 H175666 9.730 10.225 1.047 -0.3690 0.1504 -0.8862 6364TIP3 H275667 9.795 10.356 1.009 -1.7669 0.2214 -3.2256 6365TIP3 OH275668 1.032 0.659 2.897 0.1970 0.5973 0.3458 6365TIP3 H175669 1.113 0.668 2.847 0.4984 -0.1333 0.6767 6365TIP3 H275670 1.019 0.744 2.938 0.2028 1.0556 -0.5732 6366TIP3 OH275671 7.765 9.592 9.523 0.0280 -0.6872 -0.2370 6366TIP3 H175672 7.700 9.524 9.504 0.8223 -1.3650 -0.6029 6366TIP3 H275673 7.779 9.585 9.617 -0.3990 -0.5646 -0.1623 6367TIP3 OH275674 9.658 0.894 1.517 -0.0836 -0.1039 -0.6691 6367TIP3 H175675 9.628 0.804 1.514 0.3937 -0.3048 0.4235 6367TIP3 H275676 9.735 0.892 1.573 -0.9805 1.2338 0.6983 6368TIP3 OH275677 6.351 5.217 10.755 -0.3834 0.3933 -0.3632 6368TIP3 H175678 6.297 5.140 10.734 -1.7873 1.4048 -0.6357 6368TIP3 H275679 6.375 5.205 10.847 0.1781 -0.7936 -0.6412 6369TIP3 OH275680 9.231 10.525 9.464 0.1830 -0.4204 -0.0988 6369TIP3 H175681 9.230 10.579 9.385 0.5884 -0.2698 0.0011 6369TIP3 H275682 9.261 10.583 9.534 1.6211 -1.0114 -0.1835 6370TIP3 OH275683 3.705 3.191 0.552 0.8347 -0.0915 -0.5161 6370TIP3 H175684 3.678 3.249 0.481 -1.1211 -0.8928 -0.5120 6370TIP3 H275685 3.796 3.169 0.533 0.9024 1.1649 -1.7513 6371TIP3 OH275686 1.754 1.478 12.707 0.0968 0.3274 0.4661 6371TIP3 H175687 1.810 1.404 12.731 1.3880 1.3583 0.6885 6371TIP3 H275688 1.811 1.554 12.710 -1.2076 1.3516 0.2079 6372TIP3 OH275689 10.106 2.637 2.299 0.0680 0.2592 0.2447 6372TIP3 H175690 10.190 2.666 2.333 0.3568 -0.1159 -0.1446 6372TIP3 H275691 10.122 2.548 2.266 -1.1244 -0.9966 2.7705 6373TIP3 OH275692 4.589 6.581 8.734 0.5622 -0.3317 0.4321 6373TIP3 H175693 4.619 6.653 8.678 0.9516 -1.1415 -0.4317 6373TIP3 H275694 4.494 6.594 8.739 0.4429 -0.5514 -0.8894 6374TIP3 OH275695 9.594 10.353 10.950 0.8318 -0.5530 -0.6185 6374TIP3 H175696 9.658 10.412 10.991 1.4966 -0.6841 -1.4564 6374TIP3 H275697 9.634 10.267 10.955 -1.0089 -1.4035 2.5089 6375TIP3 OH275698 6.674 11.133 12.704 -0.3820 -0.3292 0.3749 6375TIP3 H175699 6.642 11.072 12.638 -0.7777 0.5885 -0.3146 6375TIP3 H275700 6.603 11.197 12.713 1.4709 2.3193 -1.8847 6376TIP3 OH275701 9.947 3.850 12.942 -0.2496 0.2211 -0.2013 6376TIP3 H175702 10.043 3.852 12.945 -0.2543 0.7961 -0.3690 6376TIP3 H275703 9.922 3.939 12.921 -0.7441 -0.3815 -2.5045 6377TIP3 OH275704 0.150 7.532 11.039 -0.1197 0.1136 0.3146 6377TIP3 H175705 0.150 7.614 10.990 -1.4261 0.1502 0.3275 6377TIP3 H275706 0.090 7.475 10.990 -2.0988 0.4122 2.2084 6378TIP3 OH275707 9.709 9.848 11.466 -0.7801 0.0725 -0.5877 6378TIP3 H175708 9.622 9.883 11.483 -1.2398 -0.7448 -1.1692 6378TIP3 H275709 9.715 9.843 11.371 -0.1432 -0.0083 -0.5507 6379TIP3 OH275710 5.841 11.134 12.237 -0.2682 0.2672 0.4107 6379TIP3 H175711 5.870 11.083 12.161 -1.7760 1.1726 -0.8408 6379TIP3 H275712 5.860 11.078 12.312 -0.2679 -1.3939 -0.7705 6380TIP3 OH275713 1.713 10.898 2.410 0.3260 -0.0175 -0.2733 6380TIP3 H175714 1.660 10.890 2.330 -1.8241 -0.6089 1.1017 6380TIP3 H275715 1.698 10.988 2.439 0.7404 0.0636 -0.3152 6381TIP3 OH275716 11.589 3.412 12.924 -0.1334 -0.0426 0.1486 6381TIP3 H175717 11.644 3.334 12.934 0.8147 0.8682 3.0188 6381TIP3 H275718 11.595 3.433 12.831 -0.3016 -3.2391 -0.7250 6382TIP3 OH275719 1.571 6.143 9.423 -0.0247 -0.7144 0.1520 6382TIP3 H175720 1.596 6.064 9.375 -0.5415 -0.9832 0.3132 6382TIP3 H275721 1.480 6.158 9.399 0.3475 0.4010 -0.6399 6383TIP3 OH275722 4.518 0.754 11.357 -0.3609 -0.1769 -0.2643 6383TIP3 H175723 4.480 0.837 11.328 -0.3430 -0.0171 0.1651 6383TIP3 H275724 4.585 0.734 11.292 -0.5208 0.0290 -0.4937 6384TIP3 OH275725 8.856 9.517 2.018 0.2217 -0.7987 -0.0809 6384TIP3 H175726 8.821 9.568 1.945 2.1664 -1.0429 -1.2406 6384TIP3 H275727 8.785 9.516 2.082 -0.9545 0.8088 -1.2706 6385TIP3 OH275728 10.297 6.081 8.901 0.2535 0.5309 -0.0715 6385TIP3 H175729 10.251 6.040 8.828 1.1884 0.4180 -0.6111 6385TIP3 H275730 10.234 6.081 8.972 -0.3371 -0.2813 -0.5828 6386TIP3 OH275731 2.265 11.025 10.389 0.3062 -0.6666 0.1342 6386TIP3 H175732 2.310 11.109 10.398 -0.9172 -0.1202 1.4697 6386TIP3 H275733 2.289 10.995 10.301 -0.2060 1.6752 -0.8801 6387TIP3 OH275734 6.926 4.315 10.904 -0.1922 0.0197 0.7188 6387TIP3 H175735 6.899 4.223 10.901 -2.1689 0.5660 -1.8426 6387TIP3 H275736 6.879 4.351 10.979 0.2388 -0.9175 1.4681 6388TIP3 OH275737 8.992 4.822 13.546 -0.4115 0.1112 0.0580 6388TIP3 H175738 9.081 4.850 13.569 -0.4808 -1.5078 2.5779 6388TIP3 H275739 9.005 4.747 13.488 -0.2037 1.2083 -1.3717 6389TIP3 OH275740 1.964 9.606 12.726 -0.1464 0.3864 0.1858 6389TIP3 H175741 1.939 9.597 12.634 2.0061 -0.3271 -0.3947 6389TIP3 H275742 1.989 9.698 12.735 1.0166 0.1440 -0.3607 6390TIP3 OH275743 10.937 5.159 11.866 -0.0425 -0.3894 -0.3534 6390TIP3 H175744 11.003 5.098 11.835 -0.4939 -1.3683 0.5705 6390TIP3 H275745 10.859 5.105 11.883 -0.9199 0.6512 -0.8952 6391TIP3 OH275746 0.677 1.999 10.922 0.4734 0.0610 -0.2366 6391TIP3 H175747 0.760 1.953 10.912 1.3801 1.4720 0.4629 6391TIP3 H275748 0.670 2.016 11.016 1.2210 3.0700 -0.6232 6392TIP3 OH275749 10.649 3.961 11.194 -0.0182 0.2836 -0.0260 6392TIP3 H175750 10.656 4.045 11.148 1.0401 -0.6416 -1.6323 6392TIP3 H275751 10.578 3.915 11.149 0.8513 -0.5262 -0.6008 6393TIP3 OH275752 1.739 0.838 12.884 -0.1240 -0.2549 -0.3519 6393TIP3 H175753 1.796 0.763 12.903 0.0364 0.0993 0.6479 6393TIP3 H275754 1.684 0.808 12.812 0.2133 -1.1966 -0.2426 6394TIP3 OH275755 5.422 9.739 2.066 -0.3275 -0.3601 -0.1888 6394TIP3 H175756 5.411 9.702 2.153 1.4473 -0.1052 0.1978 6394TIP3 H275757 5.345 9.711 2.017 -0.8198 -1.4338 1.1445 6395TIP3 OH275758 6.346 9.752 2.967 -0.6471 0.1978 0.0298 6395TIP3 H175759 6.431 9.750 2.923 -0.2559 -0.4390 0.7921 6395TIP3 H275760 6.362 9.797 3.050 -0.8357 -0.7228 0.5824 6396TIP3 OH275761 4.079 2.433 9.194 -0.3576 0.2244 -0.1485 6396TIP3 H175762 4.116 2.396 9.114 -1.8603 -1.7256 -0.0354 6396TIP3 H275763 4.027 2.507 9.165 0.0539 0.2583 -0.8251 6397TIP3 OH275764 9.367 7.894 11.877 0.1752 0.4392 0.7616 6397TIP3 H175765 9.325 7.809 11.865 -0.5245 0.9549 -0.5633 6397TIP3 H275766 9.420 7.906 11.799 0.6337 1.0225 1.1554 6398TIP3 OH275767 3.476 6.016 9.732 -0.5288 -1.0263 -0.6761 6398TIP3 H175768 3.552 5.958 9.740 0.6440 0.7306 2.5094 6398TIP3 H275769 3.511 6.104 9.745 -3.0329 -0.1214 0.5916 6399TIP3 OH275770 8.172 3.034 8.740 -0.1094 0.2220 0.1355 6399TIP3 H175771 8.265 3.051 8.752 0.1366 0.1887 -1.4765 6399TIP3 H275772 8.163 2.939 8.750 0.6463 -0.2632 -2.9217 6400TIP3 OH275773 0.865 9.368 4.228 0.1390 -0.6393 0.2992 6400TIP3 H175774 0.809 9.340 4.155 0.0554 -0.3512 0.2507 6400TIP3 H275775 0.803 9.388 4.299 0.1566 0.0225 0.1302 6401TIP3 OH275776 2.511 10.036 10.193 0.2285 0.4026 -0.7278 6401TIP3 H175777 2.556 10.113 10.158 -2.0834 2.9024 1.3737 6401TIP3 H275778 2.429 10.031 10.143 1.1169 -1.9771 -2.1329 6402TIP3 OH275779 8.788 5.693 11.723 -0.6955 0.0541 -0.1917 6402TIP3 H175780 8.825 5.616 11.765 0.3836 0.3773 -0.5320 6402TIP3 H275781 8.698 5.666 11.701 0.2727 -1.9041 -2.2286 6403TIP3 OH275782 11.263 7.228 9.550 -0.7575 -0.3380 0.7533 6403TIP3 H175783 11.281 7.141 9.586 -2.2052 -0.6702 0.7551 6403TIP3 H275784 11.313 7.288 9.604 0.6816 -1.2053 0.4258 6404TIP3 OH275785 4.420 9.046 4.648 -0.0097 0.4925 -0.0206 6404TIP3 H175786 4.350 9.082 4.702 -1.4235 -1.0403 -0.7201 6404TIP3 H275787 4.458 8.976 4.701 -1.9462 -1.5722 -1.1695 6405TIP3 OH275788 0.962 9.737 8.534 0.3879 -0.4502 -0.3926 6405TIP3 H175789 0.914 9.691 8.465 -0.9109 -3.4293 2.2704 6405TIP3 H275790 1.032 9.676 8.558 0.5115 0.2891 1.2163 6406TIP3 OH275791 7.357 6.815 0.121 0.3381 0.2045 0.6193 6406TIP3 H175792 7.365 6.790 0.029 -0.1387 -0.0795 0.6506 6406TIP3 H275793 7.266 6.843 0.130 0.0270 -0.9586 1.2810 6407TIP3 OH275794 9.514 7.998 9.794 0.0573 -0.2657 -0.6766 6407TIP3 H175795 9.517 7.902 9.794 1.0912 -0.2941 1.6834 6407TIP3 H275796 9.599 8.025 9.827 0.2355 1.5544 -2.4443 6408TIP3 OH275797 10.619 1.069 9.192 -0.1601 -0.6289 0.0427 6408TIP3 H175798 10.693 1.051 9.250 1.2359 1.2319 -1.0427 6408TIP3 H275799 10.607 0.987 9.144 -0.9079 -1.9923 2.3630 6409TIP3 OH275800 9.113 6.465 10.938 0.3117 0.4143 0.0120 6409TIP3 H175801 9.034 6.486 10.889 0.1551 1.5156 0.7174 6409TIP3 H275802 9.082 6.443 11.026 0.3648 -3.6119 -0.7656 6410TIP3 OH275803 4.345 6.136 0.016 0.0294 0.0844 0.0309 6410TIP3 H175804 4.374 6.051 -0.015 0.1996 -0.1333 0.7740 6410TIP3 H275805 4.356 6.133 0.111 0.4912 1.0961 0.0297 6411TIP3 OH275806 10.880 6.348 11.062 0.3019 0.0354 0.1845 6411TIP3 H175807 10.800 6.324 11.016 0.0362 1.3830 -0.1048 6411TIP3 H275808 10.942 6.370 10.993 0.5600 0.0653 0.4241 6412TIP3 OH275809 4.071 9.868 8.771 -0.0190 0.0718 -0.2693 6412TIP3 H175810 4.088 9.897 8.682 1.4834 3.2901 0.8964 6412TIP3 H275811 3.980 9.892 8.787 -0.1694 -0.1403 -0.7898 6413TIP3 OH275812 5.330 6.449 0.471 -0.4242 0.6417 -0.4744 6413TIP3 H175813 5.283 6.442 0.388 -1.5962 0.1786 0.1968 6413TIP3 H275814 5.320 6.363 0.511 -0.9405 1.2191 0.6901 6414TIP3 OH275815 3.883 6.347 0.201 0.1309 -0.3164 -0.0447 6414TIP3 H175816 3.956 6.347 0.264 0.0576 -0.2394 0.0395 6414TIP3 H275817 3.911 6.285 0.133 0.4525 0.0235 -0.2222 6415TIP3 OH275818 7.482 10.104 1.976 -0.2574 -0.3669 -0.7306 6415TIP3 H175819 7.446 10.057 2.052 0.8180 2.0970 1.4578 6415TIP3 H275820 7.407 10.148 1.937 -0.5675 -0.2362 -0.0004 6416TIP3 OH275821 6.352 2.823 2.190 -0.1902 0.3880 0.0658 6416TIP3 H175822 6.299 2.800 2.114 -0.5917 -1.2574 0.7903 6416TIP3 H275823 6.299 2.795 2.265 0.8457 0.5938 0.8947 6417TIP3 OH275824 7.244 1.287 12.480 0.4741 -0.3018 -0.3562 6417TIP3 H175825 7.167 1.232 12.464 0.6319 -0.5550 -0.2605 6417TIP3 H275826 7.226 1.332 12.562 1.0746 -1.5298 0.4823 6418TIP3 OH275827 8.522 10.599 0.959 0.6975 0.5344 -0.3442 6418TIP3 H175828 8.428 10.594 0.941 -0.0033 -0.7814 2.8906 6418TIP3 H275829 8.563 10.557 0.883 -1.4809 -0.6888 -0.9345 6419TIP3 OH275830 11.448 3.698 3.517 0.1361 0.0767 -0.3003 6419TIP3 H175831 11.489 3.784 3.512 2.8493 -1.1667 -1.6434 6419TIP3 H275832 11.377 3.701 3.453 -1.4104 1.9919 1.3834 6420TIP3 OH275833 2.401 2.470 12.518 0.4890 0.2810 0.0893 6420TIP3 H175834 2.392 2.562 12.493 1.7575 0.4094 0.0484 6420TIP3 H275835 2.486 2.466 12.563 1.8105 -1.3718 -2.3659 6421TIP3 OH275836 2.312 2.540 11.464 -0.6480 -0.0503 0.4860 6421TIP3 H175837 2.374 2.498 11.405 -1.2910 -0.9337 0.4279 6421TIP3 H275838 2.351 2.530 11.551 0.7529 2.0439 0.1866 6422TIP3 OH275839 11.048 8.363 10.694 -0.1138 0.1680 -0.0176 6422TIP3 H175840 11.124 8.319 10.733 -1.4410 -1.6980 0.5967 6422TIP3 H275841 11.009 8.412 10.767 -1.5363 -1.8331 0.6452 6423TIP3 OH275842 8.837 2.485 10.711 -0.1691 -0.3534 0.3973 6423TIP3 H175843 8.809 2.472 10.621 -2.2622 -1.2508 1.1247 6423TIP3 H275844 8.831 2.399 10.751 0.7542 0.0229 1.4127 6424TIP3 OH275845 9.580 10.386 0.301 -0.3494 -1.0153 -0.3152 6424TIP3 H175846 9.532 10.305 0.320 0.4317 -0.9530 2.3420 6424TIP3 H275847 9.535 10.423 0.225 0.1641 -4.6272 -2.6144 6425TIP3 OH275848 3.058 7.918 12.258 -0.6284 0.2889 -0.4110 6425TIP3 H175849 3.021 7.873 12.182 0.5176 0.4747 -1.0998 6425TIP3 H275850 3.056 8.010 12.234 0.7314 0.2627 -0.6799 6426TIP3 OH275851 6.878 11.226 9.517 0.4107 -0.0766 0.1282 6426TIP3 H175852 6.870 11.133 9.496 -1.4122 0.2998 -1.0694 6426TIP3 H275853 6.796 11.249 9.559 0.4565 1.1789 -0.3954 6427TIP3 OH275854 6.539 1.500 10.017 0.1796 -0.1147 -0.1820 6427TIP3 H175855 6.634 1.500 10.005 0.2454 -1.1299 0.2465 6427TIP3 H275856 6.517 1.408 10.034 -0.9287 0.0482 -0.6457 6428TIP3 OH275857 5.282 8.592 1.811 0.7777 0.2791 -0.2376 6428TIP3 H175858 5.230 8.556 1.883 -0.0693 0.7847 -0.5809 6428TIP3 H275859 5.271 8.687 1.819 1.6035 0.3853 -0.3512 6429TIP3 OH275860 6.070 9.125 9.529 0.5023 -0.5035 0.6586 6429TIP3 H175861 6.051 9.206 9.480 1.6934 -0.9732 -0.6212 6429TIP3 H275862 5.995 9.116 9.589 0.0275 1.1954 0.3772 6430TIP3 OH275863 6.836 6.120 10.332 0.2875 0.3487 -0.0019 6430TIP3 H175864 6.903 6.138 10.398 -0.0100 3.3163 -0.3790 6430TIP3 H275865 6.762 6.174 10.358 -0.9684 -0.7734 -1.1067 6431TIP3 OH275866 1.303 8.236 9.112 -0.5412 -0.2535 0.9703 6431TIP3 H175867 1.362 8.264 9.041 -2.0995 -1.0972 -0.7629 6431TIP3 H275868 1.316 8.141 9.117 0.1812 -0.0960 2.4676 6432TIP3 OH275869 2.796 3.271 12.905 0.0954 -0.0317 -0.0196 6432TIP3 H175870 2.884 3.239 12.889 0.1662 -0.2360 0.7338 6432TIP3 H275871 2.745 3.241 12.829 1.4018 3.2685 -2.4428 6433TIP3 OH275872 7.538 10.976 12.032 0.1599 -0.4890 -0.0671 6433TIP3 H175873 7.604 11.026 12.080 0.1444 0.7093 -1.2545 6433TIP3 H275874 7.574 10.887 12.028 0.7299 -0.3326 1.0702 6434TIP3 OH275875 1.004 7.505 1.681 0.2528 -0.5664 0.7175 6434TIP3 H175876 0.977 7.416 1.660 -0.4941 -0.3477 0.7466 6434TIP3 H275877 0.930 7.544 1.726 0.1211 0.4404 -0.2960 6435TIP3 OH275878 0.696 0.678 11.624 0.4417 0.5477 -0.1950 6435TIP3 H175879 0.623 0.709 11.571 -0.4087 0.4340 0.8839 6435TIP3 H275880 0.667 0.594 11.658 -0.1862 1.8094 2.6307 6436TIP3 OH275881 11.214 10.872 11.282 -0.3433 -0.6648 0.1095 6436TIP3 H175882 11.298 10.915 11.298 -0.6349 -0.0828 0.1152 6436TIP3 H275883 11.234 10.804 11.218 -0.1258 0.4580 -1.0559 6437TIP3 OH275884 4.480 1.135 0.011 -0.6798 -0.6395 -0.2792 6437TIP3 H175885 4.497 1.226 0.034 -2.3700 -0.1757 -0.7574 6437TIP3 H275886 4.398 1.137 -0.038 -1.5412 -2.5903 0.9792 6438TIP3 OH275887 9.438 8.125 11.127 0.2097 -0.2741 0.4849 6438TIP3 H175888 9.505 8.059 11.109 -0.6555 -0.5626 -1.9623 6438TIP3 H275889 9.361 8.075 11.154 0.0816 -0.1353 0.3753 6439TIP3 OH275890 1.629 3.220 10.686 0.5312 -0.7565 0.1684 6439TIP3 H175891 1.697 3.224 10.753 -0.7542 -0.4013 1.4962 6439TIP3 H275892 1.572 3.294 10.705 -1.1061 -1.9423 0.0684 6440TIP3 OH275893 8.952 7.986 9.476 0.4796 0.0777 0.1994 6440TIP3 H175894 8.960 8.065 9.529 1.3689 0.4685 -0.4968 6440TIP3 H275895 9.042 7.959 9.459 0.1826 -1.3441 0.7860 6441TIP3 OH275896 1.488 7.165 13.307 0.3463 -0.2226 -0.6150 6441TIP3 H175897 1.429 7.218 13.361 0.3926 2.1328 -2.7013 6441TIP3 H275898 1.572 7.211 13.312 0.7502 -0.8415 -1.4621 6442TIP3 OH275899 8.588 8.603 8.204 0.2025 0.1324 -0.3017 6442TIP3 H175900 8.506 8.649 8.220 0.4557 0.5872 -0.2953 6442TIP3 H275901 8.579 8.519 8.250 0.6418 1.1075 1.6610 6443TIP3 OH275902 6.991 3.685 9.114 0.2911 -0.2438 -0.2890 6443TIP3 H175903 6.903 3.691 9.078 -0.4752 0.4383 1.5792 6443TIP3 H275904 7.042 3.641 9.046 -1.2656 0.1542 -1.7723 6444TIP3 OH275905 3.772 11.005 2.138 0.0064 0.5758 -0.7241 6444TIP3 H175906 3.677 11.013 2.128 -0.0531 -0.0932 -0.7451 6444TIP3 H275907 3.806 11.089 2.109 -0.4494 0.1799 -2.5509 6445TIP3 OH275908 11.027 1.051 1.200 -0.0660 0.1551 0.4503 6445TIP3 H175909 11.073 1.105 1.136 0.6388 -0.4204 0.4489 6445TIP3 H275910 11.091 0.985 1.225 0.2518 1.3379 2.9989 6446TIP3 OH275911 5.547 4.124 11.687 0.8023 -0.1205 0.0287 6446TIP3 H175912 5.471 4.099 11.738 1.2749 -2.7427 -0.4311 6446TIP3 H275913 5.543 4.220 11.682 -3.4584 -0.1901 -1.5316 6447TIP3 OH275914 3.565 3.197 13.154 0.3669 0.3395 0.3789 6447TIP3 H175915 3.513 3.253 13.212 1.2621 0.2958 1.2530 6447TIP3 H275916 3.504 3.129 13.126 -0.0372 0.2094 1.4974 6448TIP3 OH275917 1.097 6.185 10.241 0.2601 -0.0649 -0.2465 6448TIP3 H175918 1.087 6.106 10.189 -0.4843 -0.5412 0.5883 6448TIP3 H275919 1.146 6.245 10.185 0.6352 -1.0313 -0.9762 6449TIP3 OH275920 0.262 8.993 10.495 -0.3948 -0.2065 -0.0744 6449TIP3 H175921 0.236 9.038 10.414 -0.2535 0.7810 0.4143 6449TIP3 H275922 0.233 9.052 10.565 -0.9512 -1.2777 0.6159 6450TIP3 OH275923 11.198 2.478 9.541 -0.5817 0.0867 0.3884 6450TIP3 H175924 11.120 2.492 9.595 -0.8142 0.2409 0.0129 6450TIP3 H275925 11.228 2.565 9.519 -0.3260 0.0266 0.4930 6451TIP3 OH275926 0.750 6.271 1.175 0.1991 -0.3901 -0.1529 6451TIP3 H175927 0.790 6.232 1.098 2.3484 1.8942 -0.3163 6451TIP3 H275928 0.720 6.357 1.147 -1.9024 -0.7285 0.8370 6452TIP3 OH275929 9.194 7.641 10.022 -0.3145 0.5351 0.9031 6452TIP3 H175930 9.171 7.734 10.032 -1.6108 1.1429 -4.6822 6452TIP3 H275931 9.111 7.595 10.031 -0.2635 0.3388 0.3970 6453TIP3 OH275932 2.490 9.709 9.905 -0.2143 -0.7690 -0.5610 6453TIP3 H175933 2.559 9.656 9.867 -1.4269 -1.3199 -2.1263 6453TIP3 H275934 2.521 9.799 9.896 0.5706 -1.0386 -0.6293 6454TIP3 OH275935 5.848 10.454 9.290 0.2928 0.5558 -0.3611 6454TIP3 H175936 5.838 10.364 9.319 0.5200 -0.0802 -2.1114 6454TIP3 H275937 5.923 10.487 9.339 -0.0877 -0.0334 0.6456 6455TIP3 OH275938 11.430 7.904 10.234 0.0672 0.4560 0.2390 6455TIP3 H175939 11.365 7.944 10.176 -1.0431 0.0800 1.1978 6455TIP3 H275940 11.464 7.977 10.286 -1.6907 0.2822 1.7299 6456TIP3 OH275941 10.787 5.603 11.105 0.5002 -0.0998 -0.3498 6456TIP3 H175942 10.870 5.557 11.096 0.7661 0.6527 -2.4693 6456TIP3 H275943 10.808 5.680 11.159 0.5683 -1.1788 1.2302 6457TIP3 OH275944 7.671 0.947 0.906 0.0495 -0.2692 -0.7577 6457TIP3 H175945 7.609 0.964 0.835 -0.4771 -0.1044 -0.2730 6457TIP3 H275946 7.621 0.895 0.969 0.1650 0.4961 -0.0173 6458TIP3 OH275947 7.746 8.515 10.902 0.4637 0.4785 0.0714 6458TIP3 H175948 7.669 8.536 10.955 -0.6421 1.3643 -1.7577 6458TIP3 H275949 7.821 8.532 10.960 -0.6661 1.3647 1.3357 6459TIP3 OH275950 5.255 10.894 0.053 0.2022 -0.0004 -0.1573 6459TIP3 H175951 5.311 10.818 0.038 -0.7773 -0.5312 -1.3789 6459TIP3 H275952 5.200 10.899 -0.026 -1.8682 0.1193 1.2217 6460TIP3 OH275953 6.752 8.541 11.545 -0.2088 0.1492 -0.1018 6460TIP3 H175954 6.699 8.559 11.623 1.3266 -2.7293 1.7992 6460TIP3 H275955 6.841 8.564 11.571 0.3411 -0.9112 -0.9674 6461TIP3 OH275956 11.455 4.610 12.918 -0.1693 -0.3740 0.4921 6461TIP3 H175957 11.490 4.523 12.896 -1.4690 -1.0403 0.9310 6461TIP3 H275958 11.437 4.605 13.011 0.9366 0.8316 0.7933 6462TIP3 OH275959 1.637 8.186 0.071 0.1422 -0.3554 -0.3432 6462TIP3 H175960 1.732 8.200 0.072 0.4208 -1.8295 1.9378 6462TIP3 H275961 1.622 8.124 0.142 -2.4860 -0.6332 -1.0549 6463TIP3 OH275962 7.900 7.572 9.602 -0.2569 0.4846 0.3413 6463TIP3 H175963 7.921 7.596 9.512 -0.3851 2.7767 0.8561 6463TIP3 H275964 7.805 7.563 9.603 -0.4181 1.9390 0.5189 6464TIP3 OH275965 7.615 2.293 9.419 0.4595 -0.2712 0.5855 6464TIP3 H175966 7.678 2.290 9.348 0.6169 -5.0259 0.6335 6464TIP3 H275967 7.532 2.267 9.380 -0.0645 -0.3086 1.6637 6465TIP3 OH275968 0.172 0.852 2.759 0.1880 -0.3827 0.2089 6465TIP3 H175969 0.126 0.930 2.792 0.8125 0.4647 -0.8412 6465TIP3 H275970 0.133 0.779 2.806 -0.6135 0.5425 1.0227 6466TIP3 OH275971 5.621 4.227 12.002 0.2599 0.0664 -0.0407 6466TIP3 H175972 5.545 4.278 12.029 -0.5672 -0.7906 -0.7078 6466TIP3 H275973 5.679 4.291 11.960 -0.0081 0.7504 0.6161 6467TIP3 OH275974 6.522 5.003 1.094 0.0763 0.3139 -0.8284 6467TIP3 H175975 6.491 5.075 1.148 0.2127 -1.3796 1.6602 6467TIP3 H275976 6.611 5.029 1.068 -0.8927 2.2633 -2.5152 6468TIP3 OH275977 9.058 4.568 0.555 -0.1933 -0.5586 -0.1395 6468TIP3 H175978 9.058 4.518 0.473 0.3855 0.1444 -0.5827 6468TIP3 H275979 8.999 4.520 0.612 -1.3317 -0.5623 -1.2738 6469TIP3 OH275980 9.991 5.675 1.892 0.2793 -0.3985 -0.2203 6469TIP3 H175981 9.950 5.760 1.878 -0.6827 -0.8541 -0.2964 6469TIP3 H275982 9.979 5.657 1.985 0.3798 -0.4994 -0.2268 6470TIP3 OH275983 11.415 5.597 10.395 0.2992 0.3924 0.0925 6470TIP3 H175984 11.443 5.563 10.480 -0.2982 0.9740 0.5341 6470TIP3 H275985 11.331 5.639 10.412 0.8789 1.8642 -0.4767 6471TIP3 OH275986 3.610 5.216 1.634 -0.1449 -1.0279 -0.1158 6471TIP3 H175987 3.700 5.184 1.625 0.2620 0.5031 -2.4317 6471TIP3 H275988 3.556 5.150 1.591 0.1962 -0.6907 -1.0797 6472TIP3 OH275989 0.283 10.476 1.162 -0.1350 -0.8818 0.2581 6472TIP3 H175990 0.347 10.508 1.098 -0.3880 -1.6680 -0.4072 6472TIP3 H275991 0.252 10.555 1.206 -0.6094 -0.2102 -1.2023 6473TIP3 OH275992 6.741 8.254 3.839 0.1174 -0.6686 -0.3857 6473TIP3 H175993 6.774 8.331 3.792 0.0333 -0.9592 -0.9287 6473TIP3 H275994 6.656 8.281 3.872 -0.3107 -0.8081 -1.3408 6474TIP3 OH275995 7.166 1.848 0.148 -0.2776 -0.7768 0.1592 6474TIP3 H175996 7.192 1.766 0.190 0.6621 0.7063 2.7269 6474TIP3 H275997 7.102 1.886 0.207 0.2621 0.9207 -0.2869 6475TIP3 OH275998 5.287 1.012 13.056 -0.4575 0.3098 0.4423 6475TIP3 H175999 5.266 1.075 12.986 -0.7868 0.2790 0.5132 6475TIP3 H276000 5.229 0.938 13.040 1.3549 -0.9127 -0.8934 6476TIP3 OH276001 1.359 1.617 10.353 0.0440 -0.0516 0.0518 6476TIP3 H176002 1.438 1.579 10.316 0.4404 -0.1971 1.0315 6476TIP3 H276003 1.310 1.649 10.277 1.3978 0.7564 -0.5219 6477TIP3 OH276004 9.131 0.147 7.919 -0.8534 -0.0500 -0.5082 6477TIP3 H176005 9.053 0.198 7.939 -0.3394 -0.5108 3.5622 6477TIP3 H276006 9.137 0.084 7.991 3.6119 0.4327 -0.1616 6478TIP3 OH276007 5.376 1.248 8.693 -0.5974 -0.5919 0.1896 6478TIP3 H176008 5.341 1.318 8.638 -0.8874 -0.3763 0.6400 6478TIP3 H276009 5.468 1.241 8.667 -0.1901 0.8773 1.0426 6479TIP3 OH276010 9.671 3.741 9.244 0.7295 -0.0665 0.7345 6479TIP3 H176011 9.651 3.765 9.153 2.6372 0.5810 0.4395 6479TIP3 H276012 9.616 3.798 9.297 2.0254 1.9778 -0.0204 6480TIP3 OH276013 0.785 8.441 12.431 -0.3672 0.3826 0.5433 6480TIP3 H176014 0.714 8.449 12.495 0.0764 2.8733 0.8209 6480TIP3 H276015 0.862 8.474 12.477 0.5921 -0.4893 -0.3861 6481TIP3 OH276016 9.276 6.978 10.691 -0.3159 0.2224 -0.1897 6481TIP3 H176017 9.360 7.021 10.704 -0.7823 0.4909 2.4375 6481TIP3 H276018 9.240 7.020 10.613 1.9181 0.1236 -1.3503 6482TIP3 OH276019 1.313 4.710 1.982 -0.2735 0.3917 0.1775 6482TIP3 H176020 1.299 4.626 2.025 0.5390 0.2867 0.2349 6482TIP3 H276021 1.369 4.759 2.043 1.8356 -0.1669 -1.2284 6483TIP3 OH276022 9.482 1.762 12.682 0.0729 0.2371 0.5761 6483TIP3 H176023 9.530 1.681 12.666 -0.1655 0.3444 -0.7637 6483TIP3 H276024 9.397 1.733 12.715 -0.9239 -0.2318 -2.1335 6484TIP3 OH276025 7.233 7.276 10.165 0.5590 -0.0909 0.2282 6484TIP3 H176026 7.184 7.215 10.110 0.2589 0.0824 0.3029 6484TIP3 H276027 7.274 7.221 10.232 -0.5421 -0.1008 0.9118 6485TIP3 OH276028 2.313 7.929 12.115 0.1672 -0.0680 0.2368 6485TIP3 H176029 2.235 7.895 12.159 1.8032 -1.5955 2.1466 6485TIP3 H276030 2.293 8.021 12.099 -1.7216 -0.2184 1.3976 6486TIP3 OH276031 6.322 2.431 9.679 -0.6061 -0.3376 0.2145 6486TIP3 H176032 6.246 2.421 9.737 -1.0035 -0.6661 -0.3605 6486TIP3 H276033 6.300 2.381 9.601 0.0564 -0.1431 -0.1058 6487TIP3 OH276034 1.521 0.452 9.488 0.0962 -0.1001 0.4449 6487TIP3 H176035 1.583 0.381 9.473 0.3498 0.2012 0.0439 6487TIP3 H276036 1.478 0.430 9.571 -1.1683 -1.7081 -0.5669 6488TIP3 OH276037 5.102 8.540 8.922 -0.5379 0.6225 -0.0961 6488TIP3 H176038 5.109 8.599 8.848 -1.8419 -0.6878 -1.3304 6488TIP3 H276039 5.018 8.495 8.909 -0.7916 0.3301 2.1575 6489TIP3 OH276040 4.471 10.828 12.753 -0.1196 0.6246 0.4310 6489TIP3 H176041 4.431 10.742 12.743 -0.9468 1.0266 0.2034 6489TIP3 H276042 4.458 10.872 12.669 0.1332 1.0388 0.6013 6490TIP3 OH276043 9.354 4.865 12.711 0.0248 0.2250 0.3136 6490TIP3 H176044 9.367 4.953 12.747 3.9835 0.2683 -0.7943 6490TIP3 H276045 9.301 4.880 12.632 0.1715 1.5715 0.4389 6491TIP3 OH276046 10.336 6.772 1.139 -0.0130 -0.6872 -0.5298 6491TIP3 H176047 10.268 6.792 1.074 1.0556 0.5509 -1.3144 6491TIP3 H276048 10.312 6.825 1.215 -0.6312 -1.2634 -0.3078 6492TIP3 OH276049 3.016 6.269 12.308 -0.1393 0.1804 -0.0608 6492TIP3 H176050 3.098 6.219 12.301 -0.7045 -1.0058 1.3531 6492TIP3 H276051 2.998 6.296 12.218 1.3462 -0.2833 -0.5420 6493TIP3 OH276052 3.672 2.921 2.874 0.3646 0.1213 -0.5053 6493TIP3 H176053 3.659 3.003 2.922 0.5275 0.4319 -0.9951 6493TIP3 H276054 3.767 2.909 2.873 0.3029 -0.7821 0.7482 6494TIP3 OH276055 4.681 1.288 11.153 0.2165 -0.5524 0.2037 6494TIP3 H176056 4.612 1.328 11.207 1.0761 -1.0850 1.7478 6494TIP3 H276057 4.747 1.357 11.144 0.0265 -0.4304 -0.2624 6495TIP3 OH276058 10.717 0.675 0.514 0.6452 -0.6112 0.1376 6495TIP3 H176059 10.753 0.762 0.496 -0.4153 0.3193 2.1306 6495TIP3 H276060 10.625 0.691 0.534 0.4602 -2.1749 0.7116 6496TIP3 OH276061 11.080 2.416 8.750 -0.7033 0.5489 -0.2706 6496TIP3 H176062 11.095 2.355 8.678 -2.0587 -0.0432 -0.0699 6496TIP3 H276063 11.094 2.503 8.711 -0.3399 0.1943 -0.9562 6497TIP3 OH276064 0.209 11.472 9.133 -0.1331 0.0524 0.5668 6497TIP3 H176065 0.123 11.430 9.144 -0.1956 0.6387 3.0147 6497TIP3 H276066 0.195 11.563 9.161 1.3298 0.0571 1.4075 6498TIP3 OH276067 9.646 3.843 8.963 -0.7182 -0.4811 -0.1740 6498TIP3 H176068 9.551 3.857 8.967 -0.6858 0.1221 -1.2628 6498TIP3 H276069 9.682 3.928 8.939 0.1495 -0.6094 0.5806 6499TIP3 OH276070 9.044 4.752 10.749 0.4254 -0.1308 -0.1789 6499TIP3 H176071 8.995 4.833 10.766 -0.6011 -0.5457 -1.0661 6499TIP3 H276072 9.133 4.782 10.728 -0.2829 0.8866 -1.9255 6500TIP3 OH276073 6.802 8.013 8.906 -0.2795 0.5005 -0.2389 6500TIP3 H176074 6.767 8.102 8.905 -0.1573 0.6387 2.0897 6500TIP3 H276075 6.747 7.966 8.969 0.2818 -0.8010 -0.6874 6501TIP3 OH276076 5.562 9.835 9.357 0.4737 0.1544 -0.3367 6501TIP3 H176077 5.520 9.766 9.305 -2.0498 0.3740 1.2493 6501TIP3 H276078 5.500 9.908 9.355 2.6330 2.0898 -1.1464 6502TIP3 OH276079 6.660 3.991 11.452 0.3597 0.8126 -0.3623 6502TIP3 H176080 6.715 4.037 11.389 -0.9210 -0.9839 -2.9331 6502TIP3 H276081 6.575 4.034 11.446 0.5578 1.5520 1.3092 6503TIP3 OH276082 11.127 11.187 13.161 0.4754 0.6595 -0.1454 6503TIP3 H176083 11.117 11.213 13.069 -2.1132 0.5005 0.0197 6503TIP3 H276084 11.197 11.121 13.159 0.2596 0.4109 -2.0564 6504TIP3 OH276085 4.113 11.008 11.664 -0.0675 -0.5749 -0.6717 6504TIP3 H176086 4.074 10.975 11.745 -0.4634 -1.7235 -1.3059 6504TIP3 H276087 4.110 11.104 11.674 -3.3517 -0.5293 -0.7766 6505TIP3 OH276088 5.179 5.782 9.346 0.1796 -0.5203 0.1588 6505TIP3 H176089 5.237 5.743 9.411 1.2489 -1.2127 -1.1492 6505TIP3 H276090 5.143 5.708 9.297 1.0657 0.0230 -1.3988 6506TIP3 OH276091 7.257 10.884 1.195 -0.0912 0.0337 0.5651 6506TIP3 H176092 7.186 10.854 1.252 -2.0720 1.8094 -0.8065 6506TIP3 H276093 7.228 10.862 1.106 0.4093 1.9624 -0.1292 6507TIP3 OH276094 8.733 5.426 11.074 -0.4546 0.4855 -0.1092 6507TIP3 H176095 8.709 5.482 11.001 1.9622 0.7376 -0.7975 6507TIP3 H276096 8.805 5.471 11.118 0.1768 -1.0808 0.5743 6508TIP3 OH276097 9.278 11.046 12.129 0.3746 -0.3952 0.1734 6508TIP3 H176098 9.250 10.984 12.196 0.2817 -0.8495 -0.2772 6508TIP3 H276099 9.210 11.041 12.062 1.3433 -1.2909 -0.7939 6509TIP3 OH276100 6.721 0.674 13.065 -0.6989 -0.5517 0.0117 6509TIP3 H176101 6.695 0.684 13.156 0.9536 -0.5266 0.5082 6509TIP3 H276102 6.815 0.656 13.068 -0.5446 -0.2557 -1.6989 6510TIP3 OH276103 11.208 6.248 1.416 0.2698 -0.1138 -0.0156 6510TIP3 H176104 11.217 6.182 1.485 -2.4945 0.1624 0.7308 6510TIP3 H276105 11.124 6.227 1.375 -0.3792 2.5459 -0.1822 6511TIP3 OH276106 7.502 10.690 3.868 0.0300 -0.0742 0.6924 6511TIP3 H176107 7.508 10.627 3.796 0.1048 0.1735 0.4821 6511TIP3 H276108 7.531 10.773 3.830 0.8563 -0.1081 1.2204 6512TIP3 OH276109 6.583 2.488 10.997 -0.2570 -0.4203 0.0901 6512TIP3 H176110 6.650 2.448 11.052 0.3015 0.5728 0.1715 6512TIP3 H276111 6.591 2.582 11.015 -0.9685 -0.1999 -0.6841 6513TIP3 OH276112 4.663 8.960 9.637 0.0006 -0.1814 0.0233 6513TIP3 H176113 4.598 8.993 9.575 -0.8205 1.8895 1.8524 6513TIP3 H276114 4.741 8.941 9.583 -0.9911 0.5534 -1.7438 6514TIP3 OH276115 4.335 10.846 0.742 0.6573 0.4886 -0.1698 6514TIP3 H176116 4.342 10.884 0.829 0.3335 1.3846 -0.5208 6514TIP3 H276117 4.414 10.875 0.697 -0.7065 2.8674 -1.2140 6515TIP3 OH276118 4.710 11.010 11.220 -0.3725 -0.6178 0.0668 6515TIP3 H176119 4.630 11.015 11.273 -0.3863 0.1983 -0.0294 6515TIP3 H276120 4.741 10.920 11.233 -0.5265 -0.5209 1.2429 6516TIP3 OH276121 3.451 9.026 9.402 -0.0579 0.0900 0.4913 6516TIP3 H176122 3.545 9.037 9.419 0.5168 -1.1884 -1.5128 6516TIP3 H276123 3.446 8.946 9.350 -2.1885 0.5555 -0.0909 6517TIP3 OH276124 0.631 6.037 11.250 -0.5090 -0.2539 0.2612 6517TIP3 H176125 0.543 6.034 11.212 -1.3506 -1.9132 2.1836 6517TIP3 H276126 0.648 5.947 11.279 1.8809 0.0047 -0.1270 6518TIP3 OH276127 6.027 3.662 11.502 0.0877 -0.0612 0.7614 6518TIP3 H176128 6.063 3.648 11.589 0.3042 -1.2508 0.5001 6518TIP3 H276129 5.932 3.649 11.512 0.1849 -0.8722 0.7055 6519TIP3 OH276130 2.934 8.744 12.128 0.5810 -0.0004 0.7442 6519TIP3 H176131 2.955 8.651 12.124 -1.3187 -0.4982 0.9866 6519TIP3 H276132 2.937 8.774 12.037 1.4470 -0.2350 0.6953 6520TIP3 OH276133 8.470 7.056 10.573 -0.3776 0.4014 -0.0568 6520TIP3 H176134 8.398 7.017 10.523 0.9635 -1.0669 -0.9085 6520TIP3 H276135 8.465 7.013 10.659 0.0058 -0.3803 -0.4121 6521TIP3 OH276136 6.270 7.648 0.561 0.3391 0.4368 0.1640 6521TIP3 H176137 6.270 7.724 0.503 -0.9828 0.5596 0.2843 6521TIP3 H276138 6.192 7.599 0.535 1.4529 -1.1734 -0.2646 6522TIP3 OH276139 8.742 4.081 9.604 -0.4509 0.0235 0.3979 6522TIP3 H176140 8.724 3.991 9.630 -1.2272 0.2120 0.5605 6522TIP3 H276141 8.686 4.096 9.528 -1.1204 0.6779 0.9944 6523TIP3 OH276142 1.938 0.719 10.589 -0.4345 -0.3481 -0.8859 6523TIP3 H176143 1.989 0.658 10.642 -1.4158 -0.4967 -0.0699 6523TIP3 H276144 1.990 0.733 10.510 0.6850 -0.7507 -0.2302 6524TIP3 OH276145 9.383 2.655 12.571 -0.8547 0.0839 -0.6359 6524TIP3 H176146 9.384 2.562 12.592 1.7002 0.6407 2.3960 6524TIP3 H276147 9.469 2.672 12.531 0.1972 1.6277 2.0332 6525TIP3 OH276148 11.281 3.531 12.777 0.0088 0.3857 -0.0426 6525TIP3 H176149 11.320 3.447 12.754 -2.6989 -0.3944 -2.4463 6525TIP3 H276150 11.339 3.596 12.738 0.7187 -0.5247 -0.5462 6526TIP3 OH276151 9.424 7.549 9.954 0.1603 -0.3232 0.3121 6526TIP3 H176152 9.467 7.631 9.980 0.0467 -0.0516 -0.3616 6526TIP3 H276153 9.331 7.567 9.962 0.1398 -0.5282 0.5723 6527TIP3 OH276154 6.738 10.155 12.708 0.0397 0.4197 -0.2486 6527TIP3 H176155 6.789 10.086 12.666 -1.9015 -0.7818 -0.7024 6527TIP3 H276156 6.702 10.206 12.636 1.8371 2.2855 0.0739 6528TIP3 OH276157 8.394 1.603 1.183 -0.2052 -0.0058 -0.3142 6528TIP3 H176158 8.424 1.550 1.109 -1.0948 0.1245 -0.7844 6528TIP3 H276159 8.435 1.563 1.260 0.5904 -0.2465 -0.8598 6529TIP3 OH276160 9.948 8.951 8.372 0.3103 -0.2984 -0.5717 6529TIP3 H176161 9.989 9.038 8.375 0.0971 -0.2011 1.6870 6529TIP3 H276162 9.858 8.968 8.343 0.2486 0.2737 -0.0754 6530TIP3 OH276163 9.231 6.435 9.694 -0.2246 0.1221 0.0314 6530TIP3 H176164 9.218 6.530 9.689 -0.6982 0.0793 0.3017 6530TIP3 H276165 9.204 6.413 9.784 -0.2670 -0.2870 -0.0812 6531TIP3 OH276166 9.078 9.141 1.681 -0.0720 -0.2473 0.3868 6531TIP3 H176167 9.008 9.095 1.728 0.7978 -0.8744 1.0861 6531TIP3 H276168 9.055 9.132 1.588 -0.6447 -0.8967 0.5854 6532TIP3 OH276169 8.662 4.525 2.722 -0.5350 0.0297 -0.6387 6532TIP3 H176170 8.673 4.564 2.636 -0.2548 -0.3929 -0.7963 6532TIP3 H276171 8.674 4.598 2.783 2.5653 -0.2021 -0.7966 6533TIP3 OH276172 10.053 7.825 10.524 0.2762 0.4515 0.3840 6533TIP3 H176173 10.002 7.906 10.524 0.8679 0.9567 -2.7028 6533TIP3 H276174 9.990 7.757 10.546 -1.6840 1.1468 -2.4983 6534TIP3 OH276175 1.694 3.880 8.785 0.1048 -0.0166 0.0837 6534TIP3 H176176 1.627 3.947 8.799 0.3429 0.0716 0.8437 6534TIP3 H276177 1.697 3.869 8.690 1.2100 2.2286 -0.1973 6535TIP3 OH276178 1.792 5.404 13.057 0.7856 -0.1316 0.4798 6535TIP3 H176179 1.884 5.395 13.031 0.8945 -1.0792 1.1427 6535TIP3 H276180 1.796 5.434 13.148 0.4303 0.4852 0.2929 6536TIP3 OH276181 5.630 8.996 9.276 0.3107 0.6281 -0.2230 6536TIP3 H176182 5.621 8.966 9.185 -0.8345 -0.3146 0.1849 6536TIP3 H276183 5.635 9.091 9.269 0.0951 0.5777 -1.2602 6537TIP3 OH276184 7.360 10.048 1.131 0.2139 -0.8737 0.1230 6537TIP3 H176185 7.289 9.995 1.094 0.6253 -1.0184 -0.4725 6537TIP3 H276186 7.436 10.028 1.076 -0.2753 2.5489 -2.1022 6538TIP3 OH276187 0.673 0.656 9.523 -0.4539 0.6622 0.0034 6538TIP3 H176188 0.590 0.694 9.551 -1.2734 -1.0784 0.0301 6538TIP3 H276189 0.665 0.649 9.428 -1.2699 -1.4713 0.1734 6539TIP3 OH276190 11.531 8.118 8.280 0.0455 0.1389 0.3738 6539TIP3 H176191 11.616 8.158 8.264 0.6356 -0.4477 1.8214 6539TIP3 H276192 11.478 8.189 8.317 -0.1174 0.5087 -0.5442 6540TIP3 OH276193 10.484 6.151 9.346 -0.2672 0.4636 -0.1340 6540TIP3 H176194 10.534 6.231 9.328 0.0290 0.5621 1.0675 6540TIP3 H276195 10.543 6.098 9.399 -1.3278 0.4476 1.0556 6541TIP3 OH276196 1.677 3.717 3.490 0.2319 0.3263 0.1883 6541TIP3 H176197 1.683 3.718 3.394 0.7963 -0.0068 0.2151 6541TIP3 H276198 1.760 3.755 3.519 1.2784 -2.0744 0.5655 6542TIP3 OH276199 8.002 9.376 8.625 0.0483 0.1573 -0.8262 6542TIP3 H176200 8.043 9.290 8.618 -0.7500 -0.6009 2.1702 6542TIP3 H276201 8.067 9.431 8.669 -0.6368 0.0432 0.3953 6543TIP3 OH276202 8.702 4.423 10.209 -0.2506 -0.0903 -0.1202 6543TIP3 H176203 8.709 4.395 10.118 -0.5720 -0.7380 0.0471 6543TIP3 H276204 8.609 4.439 10.223 0.0552 2.5179 -0.6105 6544TIP3 OH276205 8.804 8.085 13.164 0.0716 0.2700 -0.0540 6544TIP3 H176206 8.806 8.042 13.078 -0.5104 0.3903 -0.1331 6544TIP3 H276207 8.895 8.085 13.193 0.4992 1.5340 -1.3181 6545TIP3 OH276208 3.620 0.584 11.910 0.4949 -0.6380 -0.9708 6545TIP3 H176209 3.667 0.644 11.967 -0.0451 -2.0049 1.0280 6545TIP3 H276210 3.596 0.637 11.833 0.9115 1.3910 0.2338 6546TIP3 OH276211 8.390 4.416 2.749 -0.0252 -0.5008 -0.3298 6546TIP3 H176212 8.415 4.458 2.831 -0.2304 0.1557 -0.6026 6546TIP3 H276213 8.471 4.413 2.698 -0.3479 1.1183 -0.9888 6547TIP3 OH276214 0.211 8.386 8.459 0.6569 0.6519 -0.2189 6547TIP3 H176215 0.118 8.405 8.449 1.0036 2.2229 -0.6741 6547TIP3 H276216 0.215 8.290 8.461 -1.2127 0.5339 2.3752 6548TIP3 OH276217 1.750 5.854 0.528 -0.3791 -0.1825 -0.1499 6548TIP3 H176218 1.823 5.911 0.503 0.5196 -1.1102 0.2879 6548TIP3 H276219 1.792 5.773 0.557 -1.5428 -0.4097 0.9856 6549TIP3 OH276220 7.527 0.264 10.029 0.6146 0.4406 -0.4980 6549TIP3 H176221 7.601 0.209 10.003 1.1978 0.7194 0.5516 6549TIP3 H276222 7.459 0.201 10.055 0.2382 0.1683 -2.0059 6550TIP3 OH276223 11.270 9.814 10.867 0.4323 0.0858 0.5938 6550TIP3 H176224 11.284 9.807 10.773 -0.6435 -0.8549 0.4726 6550TIP3 H276225 11.271 9.723 10.898 -2.8443 0.0135 0.8759 6551TIP3 OH276226 10.308 8.502 9.685 0.0486 -0.8591 -0.2373 6551TIP3 H176227 10.334 8.410 9.689 2.7076 -0.1389 0.7767 6551TIP3 H276228 10.279 8.515 9.595 1.3259 -2.2924 -0.8998 6552TIP3 OH276229 2.076 8.919 12.304 0.7522 0.5844 -0.0678 6552TIP3 H176230 2.119 9.000 12.330 0.8314 0.5604 -0.1218 6552TIP3 H276231 2.117 8.851 12.358 1.8587 0.3350 -1.1797 6553TIP3 OH276232 7.381 6.511 10.618 -0.1899 0.1984 -0.4380 6553TIP3 H176233 7.378 6.586 10.678 -0.5583 1.0405 -1.4668 6553TIP3 H276234 7.467 6.472 10.633 -0.6637 -0.2321 1.3509 6554TIP3 OH276235 2.929 1.310 9.656 -0.2826 -0.4414 -0.5063 6554TIP3 H176236 2.991 1.383 9.649 -0.5928 0.2153 2.2329 6554TIP3 H276237 2.939 1.261 9.575 0.4862 2.2173 -2.1252 6555TIP3 OH276238 9.057 3.715 10.155 0.1600 0.0931 0.0877 6555TIP3 H176239 8.997 3.738 10.084 0.6160 -0.7841 -0.6003 6555TIP3 H276240 9.113 3.792 10.164 -0.4855 0.5700 0.1329 6556TIP3 OH276241 9.844 5.556 13.405 0.2180 -0.1963 0.3506 6556TIP3 H176242 9.772 5.505 13.442 0.7603 -1.7112 -0.6058 6556TIP3 H276243 9.915 5.548 13.469 -0.5871 1.7554 1.5615 6557TIP3 OH276244 9.428 7.262 9.590 -0.3709 -0.3492 0.2057 6557TIP3 H176245 9.365 7.191 9.604 -0.4558 -0.7082 -1.7161 6557TIP3 H276246 9.488 7.228 9.524 0.4856 0.8339 0.3375 6558TIP3 OH276247 2.006 8.423 2.038 0.0545 -0.1684 -0.0066 6558TIP3 H176248 1.972 8.344 2.081 0.7851 -1.3171 -1.4517 6558TIP3 H276249 1.928 8.475 2.020 -0.7124 -1.5380 -0.8767 6559TIP3 OH276250 11.279 3.000 12.502 0.5324 0.3243 0.3889 6559TIP3 H176251 11.307 2.935 12.567 -0.3504 0.7556 1.2253 6559TIP3 H276252 11.206 3.045 12.544 -0.5006 0.1666 -1.1650 6560TIP3 OH276253 9.726 5.126 8.513 0.2231 -0.4031 0.2627 6560TIP3 H176254 9.805 5.179 8.521 0.5222 -1.0206 1.9384 6560TIP3 H276255 9.757 5.041 8.483 0.2366 -0.6730 1.0083 6561TIP3 OH276256 8.904 5.777 11.267 -0.5026 -0.3343 -0.4058 6561TIP3 H176257 8.923 5.692 11.229 -0.4391 -0.5627 0.1246 6561TIP3 H276258 8.937 5.771 11.357 0.6801 0.6848 -0.7477 6562TIP3 OH276259 1.753 8.963 13.179 0.1669 0.6661 -0.9152 6562TIP3 H176260 1.664 8.970 13.144 -0.3977 1.6953 0.6641 6562TIP3 H276261 1.808 8.961 13.101 -1.2665 -1.2636 -2.0022 6563TIP3 OH276262 2.717 5.254 10.468 0.1467 0.1251 -0.2006 6563TIP3 H176263 2.805 5.227 10.497 0.0357 -0.3521 -0.3064 6563TIP3 H276264 2.721 5.250 10.373 0.7153 2.3351 -0.3170 6564TIP3 OH276265 8.479 4.956 12.221 -0.5395 0.5191 0.5571 6564TIP3 H176266 8.506 4.967 12.312 1.0322 1.2373 0.0414 6564TIP3 H276267 8.541 4.894 12.184 -0.0209 1.5913 -0.4697 6565TIP3 OH276268 9.539 1.309 10.213 0.3035 -0.3067 -0.6807 6565TIP3 H176269 9.450 1.286 10.240 1.3000 -2.5914 0.9458 6565TIP3 H276270 9.594 1.286 10.288 2.2441 1.7483 -1.3323 6566TIP3 OH276271 10.311 0.882 1.405 -0.3217 0.5634 -0.0231 6566TIP3 H176272 10.272 0.901 1.319 0.6406 -0.2394 -0.6667 6566TIP3 H276273 10.403 0.907 1.396 -0.1331 0.1508 0.6605 6567TIP3 OH276274 5.955 9.190 12.203 0.0452 -0.0661 -0.2093 6567TIP3 H176275 6.029 9.250 12.194 1.1852 -1.2380 0.9563 6567TIP3 H276276 5.904 9.227 12.276 -0.0993 0.3059 -0.4938 6568TIP3 OH276277 1.775 11.029 4.533 0.2613 -0.5011 0.4334 6568TIP3 H176278 1.692 10.982 4.527 -0.1676 0.1812 0.8962 6568TIP3 H276279 1.753 11.119 4.512 1.2511 -0.6428 -1.3951 6569TIP3 OH276280 4.477 1.764 10.677 -0.8032 0.2134 0.3118 6569TIP3 H176281 4.488 1.753 10.772 -1.0355 0.7721 0.4050 6569TIP3 H276282 4.382 1.761 10.664 -0.7401 -0.7421 -0.0179 6570TIP3 OH276283 8.096 3.262 9.135 -0.0101 0.3346 0.1670 6570TIP3 H176284 8.061 3.204 9.202 1.4871 -0.3109 0.4310 6570TIP3 H276285 8.180 3.223 9.111 -0.3677 0.7222 -1.8769 6571TIP3 OH276286 9.725 1.082 2.538 0.8097 -0.0339 -0.1945 6571TIP3 H176287 9.757 1.172 2.542 0.6732 -0.0279 1.7549 6571TIP3 H276288 9.787 1.033 2.591 0.3242 -0.9254 -0.4382 6572TIP3 OH276289 10.903 3.766 9.115 0.2340 0.4765 -0.2929 6572TIP3 H176290 10.860 3.762 9.201 -0.1245 1.5513 -0.4011 6572TIP3 H276291 10.860 3.698 9.064 -1.0486 1.2144 -0.2519 6573TIP3 OH276292 8.225 10.314 11.600 0.2057 0.9934 -0.0312 6573TIP3 H176293 8.222 10.249 11.670 -0.2758 1.3343 0.2684 6573TIP3 H276294 8.270 10.270 11.528 -0.5631 0.1582 -0.0163 6574TIP3 OH276295 6.051 9.143 12.885 -0.1978 0.4571 -0.0975 6574TIP3 H176296 5.996 9.209 12.926 -1.4917 0.1670 -1.3036 6574TIP3 H276297 6.078 9.086 12.957 -1.5368 0.5788 0.5284 6575TIP3 OH276298 9.028 4.519 13.155 -0.0762 0.1405 -0.2667 6575TIP3 H176299 9.116 4.524 13.117 -0.0509 4.7931 -0.1343 6575TIP3 H276300 8.970 4.542 13.083 -0.7301 1.3368 0.6139 6576TIP3 OH276301 1.447 10.244 9.508 0.3922 0.4939 -0.2871 6576TIP3 H176302 1.522 10.251 9.449 1.3378 -3.7061 0.0837 6576TIP3 H276303 1.486 10.236 9.595 -0.3111 -2.1060 -0.1220 6577TIP3 OH276304 9.973 7.203 2.641 0.3654 0.1318 -0.2590 6577TIP3 H176305 9.947 7.119 2.603 -0.3089 -0.0109 0.5021 6577TIP3 H276306 9.997 7.256 2.565 1.3864 -0.9246 -0.7215 6578TIP3 OH276307 5.451 9.538 9.337 -0.4745 0.3062 -0.0510 6578TIP3 H176308 5.483 9.449 9.319 2.3387 1.2635 -0.2120 6578TIP3 H276309 5.504 9.568 9.411 -0.5981 2.2465 -0.7033 6579TIP3 OH276310 11.210 8.415 8.962 0.2386 0.0427 -0.0316 6579TIP3 H176311 11.261 8.484 8.919 0.1499 -0.0709 -0.3229 6579TIP3 H276312 11.119 8.434 8.940 0.0155 0.9957 1.5658 6580TIP3 OH276313 4.409 2.292 9.534 1.0581 -0.5463 -0.4063 6580TIP3 H176314 4.412 2.370 9.590 1.0074 -1.6464 1.2046 6580TIP3 H276315 4.330 2.303 9.482 1.6254 0.9781 -0.9877 6581TIP3 OH276316 5.975 5.664 10.272 -0.2934 0.2125 0.1960 6581TIP3 H176317 6.003 5.610 10.345 1.2302 0.2430 -0.3378 6581TIP3 H276318 5.912 5.610 10.225 -0.4397 -0.2363 0.8889 6582TIP3 OH276319 8.582 3.268 10.650 -0.0226 -0.1472 -0.6830 6582TIP3 H176320 8.572 3.301 10.561 1.3126 0.5203 -0.5980 6582TIP3 H276321 8.512 3.310 10.700 0.2371 0.7686 -1.0737 6583TIP3 OH276322 8.734 8.939 10.770 -0.1269 0.1056 -0.3803 6583TIP3 H176323 8.788 8.990 10.831 -1.2889 0.8113 0.0901 6583TIP3 H276324 8.708 9.002 10.703 0.1374 -0.3805 -0.9523 6584TIP3 OH276325 3.351 10.219 9.288 -0.4282 -0.5936 -0.0517 6584TIP3 H176326 3.260 10.222 9.259 -0.6885 -0.1140 0.8006 6584TIP3 H276327 3.362 10.131 9.324 -0.5096 -0.7069 -0.3033 6585TIP3 OH276328 10.293 6.127 9.572 -0.1602 -0.0442 0.0221 6585TIP3 H176329 10.281 6.218 9.599 -0.9878 -0.0284 -0.3419 6585TIP3 H276330 10.322 6.133 9.481 -2.9398 -0.1221 -0.9865 6586TIP3 OH276331 8.486 7.128 9.127 0.2056 -0.2754 -0.1073 6586TIP3 H176332 8.490 7.034 9.105 -1.2611 -0.4991 0.5125 6586TIP3 H276333 8.567 7.144 9.176 0.3322 -1.2904 0.0420 6587TIP3 OH276334 3.380 1.802 11.451 -0.2323 0.1614 0.1472 6587TIP3 H176335 3.316 1.764 11.511 0.8352 -0.7581 0.7512 6587TIP3 H276336 3.462 1.758 11.473 0.4749 0.8263 -1.0534 6588TIP3 OH276337 0.116 3.739 12.832 -0.2526 0.3941 -0.9863 6588TIP3 H176338 0.044 3.786 12.876 0.7467 -0.2180 1.4401 6588TIP3 H276339 0.091 3.647 12.836 -0.0485 0.3086 -1.5655 6589TIP3 OH276340 8.342 6.840 11.061 0.2349 0.1433 0.3513 6589TIP3 H176341 8.348 6.856 11.156 -0.6279 -1.8778 0.7849 6589TIP3 H276342 8.325 6.746 11.053 0.0121 0.3167 -1.8192 6590TIP3 OH276343 1.593 4.755 12.746 -0.9361 0.4285 0.4180 6590TIP3 H176344 1.550 4.739 12.830 -1.5857 -2.1244 -0.3118 6590TIP3 H276345 1.687 4.754 12.766 -0.9992 -1.9538 0.9611 6591TIP3 OH276346 10.095 7.681 2.038 -0.2551 -0.1228 -0.0494 6591TIP3 H176347 10.191 7.682 2.032 -0.2696 -0.3041 -0.3407 6591TIP3 H276348 10.077 7.633 2.119 -0.1264 -1.5582 -0.8417 6592TIP3 OH276349 7.226 9.741 11.318 0.0577 0.3599 -0.0627 6592TIP3 H176350 7.134 9.717 11.331 -0.0964 1.3335 0.7215 6592TIP3 H276351 7.253 9.692 11.240 -1.0611 -0.1085 -0.1644 6593TIP3 OH276352 10.926 8.582 8.860 -0.0284 0.2858 -0.2276 6593TIP3 H176353 10.913 8.668 8.821 0.5924 0.3475 -0.3016 6593TIP3 H276354 10.913 8.521 8.787 -0.5350 0.3087 -0.1597 6594TIP3 OH276355 11.056 2.142 13.000 0.1345 0.1704 0.2030 6594TIP3 H176356 11.117 2.068 13.004 -0.0822 0.0210 0.6793 6594TIP3 H276357 10.986 2.112 12.941 0.6153 0.4180 -0.5147 6595TIP3 OH276358 8.921 1.423 2.887 -0.6054 -0.3740 -0.5540 6595TIP3 H176359 9.015 1.424 2.906 -0.5272 1.1497 -0.8674 6595TIP3 H276360 8.911 1.360 2.815 0.1602 -0.5897 -0.4787 6596TIP3 OH276361 10.141 3.871 8.826 0.5689 0.4463 -1.4771 6596TIP3 H176362 10.183 3.945 8.871 -0.0810 0.4988 -0.9341 6596TIP3 H276363 10.075 3.912 8.770 -0.2415 0.2628 -0.6893 6597TIP3 OH276364 2.082 0.965 8.818 -0.3740 -0.0370 0.2773 6597TIP3 H176365 2.033 0.890 8.785 -0.1806 0.1558 -0.4523 6597TIP3 H276366 2.159 0.970 8.762 -0.5754 0.9356 0.0710 6598TIP3 OH276367 11.063 6.442 11.328 0.1664 -0.2324 0.6055 6598TIP3 H176368 11.117 6.482 11.396 1.2672 -2.7094 1.3149 6598TIP3 H276369 11.124 6.427 11.256 0.0491 -1.5176 0.7575 6599TIP3 OH276370 1.364 7.083 8.735 0.2922 -0.5970 0.2995 6599TIP3 H176371 1.459 7.095 8.732 0.1212 1.1369 0.7097 6599TIP3 H276372 1.353 6.990 8.755 1.9640 -0.3212 3.0774 6600TIP3 OH276373 2.171 5.360 0.782 -0.1682 0.1109 0.0297 6600TIP3 H176374 2.174 5.310 0.864 -1.0621 -0.4800 -0.2843 6600TIP3 H276375 2.144 5.296 0.716 1.9639 0.2067 -1.0392 6601TIP3 OH276376 11.068 3.159 9.378 0.3113 -0.1842 0.0908 6601TIP3 H176377 11.135 3.110 9.330 -0.3691 -0.3104 -0.7396 6601TIP3 H276378 11.101 3.161 9.468 0.5678 -1.8223 0.0744 6602TIP3 OH276379 5.662 10.318 0.094 0.0672 0.0106 -0.1026 6602TIP3 H176380 5.575 10.279 0.093 0.2604 -0.6222 2.4928 6602TIP3 H276381 5.700 10.294 0.009 -1.7885 -0.8113 -0.7415 6603TIP3 OH276382 3.637 5.000 11.821 -0.2781 -0.1177 -0.4590 6603TIP3 H176383 3.689 4.920 11.809 -0.1653 0.0032 -0.7908 6603TIP3 H276384 3.656 5.027 11.911 -0.3809 -0.5082 -0.3161 6604TIP3 OH276385 6.365 2.414 10.331 -0.1422 -0.1473 0.1734 6604TIP3 H176386 6.327 2.446 10.413 -0.8743 0.6108 -0.4451 6604TIP3 H276387 6.324 2.329 10.317 -0.9982 0.2966 -0.0632 6605TIP3 OH276388 8.282 3.988 11.673 0.0284 -0.2699 -0.0872 6605TIP3 H176389 8.361 3.937 11.687 -0.2198 -0.8494 -0.7250 6605TIP3 H276390 8.289 4.021 11.583 0.7762 1.9168 0.6899 6606TIP3 OH276391 10.250 8.685 13.492 -0.2098 0.1823 0.4542 6606TIP3 H176392 10.291 8.749 13.550 0.2758 0.8434 -0.5873 6606TIP3 H276393 10.314 8.671 13.422 -1.4233 0.6836 -0.8178 6607TIP3 OH276394 4.526 9.442 11.092 0.6525 0.1674 0.1967 6607TIP3 H176395 4.481 9.363 11.063 -0.0957 0.6040 0.1611 6607TIP3 H276396 4.581 9.466 11.017 0.5314 -0.0510 0.0335 6608TIP3 OH276397 10.547 8.709 12.977 -0.4718 -0.0125 0.3818 6608TIP3 H176398 10.544 8.776 12.908 -0.4738 -0.8949 -0.5024 6608TIP3 H276399 10.540 8.626 12.930 -1.0198 -0.6231 1.5036 6609TIP3 OH276400 9.918 5.350 8.538 -0.2013 0.1732 -0.5978 6609TIP3 H176401 9.998 5.330 8.489 -0.4512 1.1975 -1.4623 6609TIP3 H276402 9.932 5.439 8.571 0.1605 -0.6566 1.6530 6610TIP3 OH276403 2.649 10.876 9.212 -0.8948 0.0693 0.6877 6610TIP3 H176404 2.601 10.891 9.130 -2.4386 0.9828 1.7082 6610TIP3 H276405 2.739 10.860 9.184 -0.9761 2.2122 -1.1381 6611TIP3 OH276406 8.949 0.073 10.551 -0.3841 0.4147 -0.2599 6611TIP3 H176407 9.003 0.038 10.479 -0.7756 -0.2487 -0.2398 6611TIP3 H276408 8.929 -0.004 10.605 -1.2566 0.6753 -0.2011 6612TIP3 OH276409 6.838 7.123 1.120 0.1958 -0.4684 0.5914 6612TIP3 H176410 6.901 7.097 1.187 -1.0670 -2.6313 1.0756 6612TIP3 H276411 6.811 7.211 1.145 1.8959 -0.0927 1.2174 6613TIP3 OH276412 9.624 8.999 11.254 -0.3229 -0.7604 -0.0235 6613TIP3 H176413 9.639 8.913 11.215 -2.1823 -2.5820 2.8158 6613TIP3 H276414 9.667 8.994 11.339 0.4102 1.5741 -0.1911 6614TIP3 OH276415 3.031 1.796 12.837 0.5512 -0.8983 0.3118 6614TIP3 H176416 3.001 1.718 12.885 0.0907 -0.5102 0.6667 6614TIP3 H276417 3.105 1.828 12.889 -0.8418 0.3559 1.6183 6615TIP3 OH276418 5.164 7.186 10.248 0.1602 0.0211 -0.0647 6615TIP3 H176419 5.107 7.256 10.280 1.1674 0.5318 0.6689 6615TIP3 H276420 5.218 7.227 10.181 -0.0289 -0.3469 -0.4459 6616TIP3 OH276421 8.075 1.396 11.674 -0.0292 0.1158 0.0151 6616TIP3 H176422 8.151 1.424 11.726 0.6766 2.0086 -1.8673 6616TIP3 H276423 8.090 1.303 11.657 0.6296 -0.1067 1.6151 6617TIP3 OH276424 2.834 7.657 3.835 0.0831 0.0668 0.4272 6617TIP3 H176425 2.901 7.591 3.815 0.2342 0.2254 0.4081 6617TIP3 H276426 2.875 7.740 3.813 -0.9035 0.0362 -1.7745 6618TIP3 OH276427 3.440 2.565 8.871 0.4239 0.2980 0.0386 6618TIP3 H176428 3.388 2.645 8.877 0.9163 0.7073 -0.8462 6618TIP3 H276429 3.379 2.494 8.891 0.0512 0.9036 1.1430 6619TIP3 OH276430 10.254 6.880 8.423 0.0593 0.3668 0.9575 6619TIP3 H176431 10.304 6.908 8.500 2.2131 -2.1684 0.6506 6619TIP3 H276432 10.319 6.836 8.368 -2.1034 -1.0076 -0.6411 6620TIP3 OH276433 1.650 10.303 11.577 -0.4047 -0.5695 0.3948 6620TIP3 H176434 1.603 10.350 11.508 0.8207 0.3771 0.1732 6620TIP3 H276435 1.701 10.371 11.622 -0.2409 -1.3652 1.4427 6621TIP3 OH276436 8.533 7.568 1.129 0.3263 0.2363 0.1307 6621TIP3 H176437 8.587 7.588 1.206 0.6574 0.1082 -0.0684 6621TIP3 H276438 8.581 7.604 1.055 0.9674 -1.3000 -0.2447 6622TIP3 OH276439 8.300 3.967 12.216 0.6990 -0.2742 -0.6595 6622TIP3 H176440 8.391 3.994 12.223 0.6264 -0.2195 0.1458 6622TIP3 H276441 8.263 3.983 12.302 0.2104 -1.3108 -0.6516 6623TIP3 OH276442 9.494 8.038 12.793 -0.2501 -0.1561 -0.5720 6623TIP3 H176443 9.458 7.953 12.817 0.1961 -0.1748 0.0540 6623TIP3 H276444 9.588 8.022 12.781 0.0125 0.4162 0.4967 6624TIP3 OH276445 9.145 11.470 9.390 0.0662 0.3159 0.3162 6624TIP3 H176446 9.141 11.374 9.385 0.6201 0.3272 -0.6460 6624TIP3 H276447 9.139 11.498 9.299 -0.5282 1.2223 0.6224 6625TIP3 OH276448 0.376 0.053 12.449 0.2183 0.1088 0.2274 6625TIP3 H176449 0.409 0.058 12.538 -0.0953 -1.4049 0.4645 6625TIP3 H276450 0.428 -0.017 12.409 -0.4082 0.0114 -0.4295 6626TIP3 OH276451 8.435 7.744 8.679 0.1198 -0.3881 0.2031 6626TIP3 H176452 8.464 7.655 8.698 2.6676 0.4376 0.4809 6626TIP3 H276453 8.501 7.800 8.719 -1.1381 1.6370 -0.4188 6627TIP3 OH276454 0.540 1.973 3.526 0.1143 0.0200 0.0626 6627TIP3 H176455 0.545 1.891 3.476 0.2777 -0.4652 0.8418 6627TIP3 H276456 0.536 2.042 3.460 -1.2730 -0.6837 -0.6201 6628TIP3 OH276457 8.228 6.402 10.092 -0.0080 -0.2490 -0.4010 6628TIP3 H176458 8.199 6.319 10.131 0.1065 -0.1442 -0.0864 6628TIP3 H276459 8.182 6.407 10.009 -0.7917 -0.1438 0.0327 6629TIP3 OH276460 5.841 3.963 10.960 0.1749 -0.0415 -0.2996 6629TIP3 H176461 5.931 3.980 10.987 -0.0430 -1.2339 1.3457 6629TIP3 H276462 5.844 3.962 10.864 1.7704 0.5479 -0.2854 6630TIP3 OH276463 9.017 5.682 13.316 0.2792 -0.5360 0.1188 6630TIP3 H176464 9.061 5.722 13.241 0.7899 0.1065 0.7500 6630TIP3 H276465 9.036 5.740 13.389 0.0596 -1.3262 0.8199 6631TIP3 OH276466 9.209 2.178 8.989 0.0626 -0.4976 -0.0628 6631TIP3 H176467 9.124 2.202 9.028 0.5678 1.7894 -0.2283 6631TIP3 H276468 9.187 2.140 8.904 -0.8063 1.3767 -0.7340 6632TIP3 OH276469 4.725 11.118 12.599 0.0432 -0.6548 0.0018 6632TIP3 H176470 4.663 11.106 12.671 0.6862 0.0606 0.7071 6632TIP3 H276471 4.734 11.213 12.591 0.5392 -0.7414 -0.5328 6633TIP3 OH276472 9.159 0.547 10.822 -0.1287 0.9565 0.0300 6633TIP3 H176473 9.100 0.522 10.751 -0.9393 1.9107 0.3466 6633TIP3 H276474 9.239 0.499 10.804 -0.7394 0.2321 -0.8454 6634TIP3 OH276475 7.261 0.873 11.745 0.1500 -0.5978 0.2900 6634TIP3 H176476 7.177 0.910 11.718 0.6883 -0.1698 -0.8974 6634TIP3 H276477 7.315 0.876 11.666 1.5188 -0.1758 1.1912 6635TIP3 OH276478 9.845 7.119 9.676 -0.1068 -0.3612 -0.5203 6635TIP3 H176479 9.764 7.073 9.655 -0.1513 0.2629 -1.8049 6635TIP3 H276480 9.865 7.170 9.597 0.9305 0.3707 0.1886 6636TIP3 OH276481 8.403 9.378 8.849 -0.4637 -0.4610 0.0370 6636TIP3 H176482 8.357 9.451 8.890 1.3230 0.2379 0.9153 6636TIP3 H276483 8.488 9.376 8.893 0.9816 -0.6572 -2.5843 6637TIP3 OH276484 0.688 8.738 0.995 -0.2567 -0.3477 0.3074 6637TIP3 H176485 0.725 8.705 1.076 3.4748 0.5575 -0.7947 6637TIP3 H276486 0.712 8.831 0.994 -0.8261 -0.1743 -1.4915 6638TIP3 OH276487 2.435 2.433 10.196 -0.2925 0.0941 0.2725 6638TIP3 H176488 2.439 2.396 10.107 -0.1432 1.1564 -0.1789 6638TIP3 H276489 2.495 2.378 10.247 -0.3943 -0.5435 -0.2741 6639TIP3 OH276490 8.917 2.567 11.304 -0.6400 -0.5319 0.3583 6639TIP3 H176491 8.901 2.556 11.211 -0.6491 -0.6632 0.3747 6639TIP3 H276492 8.977 2.641 11.310 -0.3761 -0.7333 0.2255 6640TIP3 OH276493 5.245 9.994 12.904 -0.8470 0.2731 0.1386 6640TIP3 H176494 5.331 9.961 12.876 -0.1677 1.6735 0.4906 6640TIP3 H276495 5.247 10.087 12.882 -1.9105 0.5270 1.0437 6641TIP3 OH276496 11.320 8.573 9.203 0.2408 -1.0199 -0.9194 6641TIP3 H176497 11.226 8.561 9.219 0.3834 -0.5397 0.4510 6641TIP3 H276498 11.327 8.591 9.109 -1.1551 -0.0550 -0.8638 6642TIP3 OH276499 9.882 8.362 1.275 0.3051 -0.4863 0.5172 6642TIP3 H176500 9.811 8.299 1.268 -1.0485 0.6707 2.7034 6642TIP3 H276501 9.879 8.392 1.366 2.7490 0.6059 0.3300 6643TIP3 OH276502 11.037 10.726 9.982 -0.2897 0.0750 -0.2207 6643TIP3 H176503 11.119 10.744 10.028 -0.8680 -0.2108 0.9693 6643TIP3 H276504 10.997 10.812 9.969 0.0025 0.1786 -0.4196 6644TIP3 OH276505 11.090 0.483 11.352 0.7147 -0.2758 0.3128 6644TIP3 H176506 11.013 0.540 11.355 0.4842 -0.5858 0.4107 6644TIP3 H276507 11.077 0.429 11.274 0.5564 -0.7088 0.6383 6645TIP3 OH276508 3.308 9.297 10.533 0.0717 -0.1177 0.3510 6645TIP3 H176509 3.282 9.273 10.444 0.8694 0.6064 -0.0831 6645TIP3 H276510 3.382 9.356 10.522 -0.5772 0.9555 1.4581 6646TIP3 OH276511 7.981 7.625 9.359 0.2760 -0.2321 -0.1476 6646TIP3 H176512 7.976 7.720 9.354 -0.6050 -0.2890 -0.4650 6646TIP3 H276513 8.056 7.602 9.305 0.9494 0.3298 0.5343 6647TIP3 OH276514 11.224 4.797 2.298 0.7793 0.1461 -0.4562 6647TIP3 H176515 11.237 4.714 2.344 1.3374 1.0508 1.0981 6647TIP3 H276516 11.152 4.839 2.345 0.5967 0.6033 -1.1357 6648TIP3 OH276517 8.626 0.681 10.741 0.7110 -0.1387 0.0766 6648TIP3 H176518 8.663 0.723 10.818 0.0908 0.6889 -0.0645 6648TIP3 H276519 8.552 0.630 10.774 0.1013 0.6623 -0.0338 6649TIP3 OH276520 1.783 9.148 13.411 0.3824 0.2472 0.6089 6649TIP3 H176521 1.787 9.224 13.354 -0.1694 -0.2189 -0.0808 6649TIP3 H276522 1.725 9.087 13.364 -1.3358 0.4399 2.3627 6650TIP3 OH276523 9.200 0.119 12.499 -0.4252 -0.1865 -0.2821 6650TIP3 H176524 9.196 0.168 12.417 -0.5328 -1.4738 -1.0691 6650TIP3 H276525 9.275 0.157 12.545 0.3347 -0.1722 -1.4714 6651TIP3 OH276526 9.728 2.063 2.651 0.0478 -0.0477 0.0629 6651TIP3 H176527 9.641 2.052 2.688 -0.5388 0.3447 -1.1366 6651TIP3 H276528 9.785 2.074 2.727 -1.1854 1.3758 0.8541 6652TIP3 OH276529 3.314 10.614 10.799 0.1215 -0.0064 0.0994 6652TIP3 H176530 3.223 10.633 10.776 0.4768 0.3871 -1.0920 6652TIP3 H276531 3.354 10.700 10.814 0.1147 -0.2188 1.4269 6653TIP3 OH276532 8.572 7.089 11.137 0.1062 0.2645 0.4417 6653TIP3 H176533 8.535 7.022 11.193 -0.5601 -0.9544 -1.3769 6653TIP3 H276534 8.546 7.172 11.178 -0.0289 -0.5622 2.0951 6654TIP3 OH276535 7.574 5.953 11.283 -0.1725 0.3382 -0.4124 6654TIP3 H176536 7.627 5.873 11.292 1.2607 1.0876 -1.7058 6654TIP3 H276537 7.493 5.923 11.243 0.0061 -0.5835 -0.1195 6655TIP3 OH276538 4.881 4.276 12.744 0.1806 -0.2890 -0.3678 6655TIP3 H176539 4.850 4.188 12.765 0.1498 -0.2457 -0.2278 6655TIP3 H276540 4.965 4.283 12.789 0.4023 -0.4116 -0.7591 6656TIP3 OH276541 5.749 5.050 2.226 -0.1876 0.2279 -0.4101 6656TIP3 H176542 5.719 4.973 2.273 -1.2080 1.0279 0.2990 6656TIP3 H276543 5.842 5.056 2.248 0.0569 -1.1371 -0.9925 6657TIP3 OH276544 1.163 8.643 9.880 -0.2543 0.0058 0.2757 6657TIP3 H176545 1.084 8.638 9.826 -1.2476 1.6434 1.4961 6657TIP3 H276546 1.159 8.729 9.921 1.3032 -0.5473 1.6898 6658TIP3 OH276547 11.542 7.670 9.535 -0.2332 -0.0264 -0.0367 6658TIP3 H176548 11.454 7.707 9.522 0.2644 0.5230 -2.2022 6658TIP3 H276549 11.567 7.698 9.623 -0.5634 3.4638 -0.9033 6659TIP3 OH276550 8.819 3.548 9.741 -0.4606 0.5888 -0.3255 6659TIP3 H176551 8.875 3.581 9.812 0.4363 -2.1037 0.3370 6659TIP3 H276552 8.739 3.520 9.785 -0.4604 0.2154 -0.5590 6660TIP3 OH276553 3.380 4.490 10.686 -0.0577 -0.5208 0.4696 6660TIP3 H176554 3.421 4.545 10.752 1.2196 -3.6352 2.5192 6660TIP3 H276555 3.286 4.507 10.695 0.3330 3.0111 -0.7743 6661TIP3 OH276556 7.440 1.962 0.059 0.3029 -0.0368 0.3757 6661TIP3 H176557 7.350 1.958 0.090 0.7855 0.0781 1.9302 6661TIP3 H276558 7.490 1.913 0.125 1.3594 -0.2098 -0.5165 6662TIP3 OH276559 10.727 3.931 12.278 -0.3551 -0.5229 -0.4506 6662TIP3 H176560 10.752 3.850 12.234 -2.0400 -0.1551 -2.2663 6662TIP3 H276561 10.695 3.904 12.363 1.3833 -1.4632 -0.0427 6663TIP3 OH276562 10.700 2.673 12.495 0.6467 0.2467 0.0266 6663TIP3 H176563 10.652 2.659 12.414 0.1169 0.0113 0.3769 6663TIP3 H276564 10.752 2.593 12.507 1.6218 0.7582 -0.6788 6664TIP3 OH276565 5.759 0.880 10.629 -0.1234 0.2100 -0.2596 6664TIP3 H176566 5.741 0.851 10.718 -0.0683 0.8049 -0.0526 6664TIP3 H276567 5.789 0.971 10.639 -1.3873 0.7357 -0.9930 6665TIP3 OH276568 1.764 0.853 0.931 -0.5789 0.2339 0.3309 6665TIP3 H176569 1.801 0.913 0.997 0.1399 0.1225 0.0410 6665TIP3 H276570 1.796 0.767 0.957 -1.2374 0.0324 0.4844 6666TIP3 OH276571 6.052 1.953 10.104 0.1610 0.4209 0.2941 6666TIP3 H176572 6.000 2.026 10.137 -0.3924 0.3462 -0.3745 6666TIP3 H276573 6.032 1.881 10.164 -3.1003 -0.5610 -1.6583 6667TIP3 OH276574 0.463 1.602 11.585 0.4433 0.1947 0.6765 6667TIP3 H176575 0.556 1.584 11.573 0.3487 -0.0940 0.3298 6667TIP3 H276576 0.419 1.524 11.551 0.0267 0.9550 -0.6090 6668TIP3 OH276577 5.919 0.240 9.038 -0.0275 0.3206 0.0209 6668TIP3 H176578 5.830 0.272 9.051 -1.1435 -1.9738 -1.4477 6668TIP3 H276579 5.952 0.290 8.963 0.3399 1.8060 1.1055 6669TIP3 OH276580 9.285 9.559 11.850 -0.5864 0.0303 0.7864 6669TIP3 H176581 9.265 9.652 11.835 -1.5544 -0.3185 -0.2571 6669TIP3 H276582 9.376 9.550 11.822 -0.8357 0.4437 -0.2207 6670TIP3 OH276583 1.267 7.630 9.385 -0.1814 0.5228 0.1773 6670TIP3 H176584 1.350 7.678 9.388 0.9796 -1.3790 0.2486 6670TIP3 H276585 1.238 7.639 9.294 0.2557 0.9479 0.0726 6671TIP3 OH276586 11.426 11.179 10.770 -0.0709 0.1368 0.0395 6671TIP3 H176587 11.367 11.222 10.831 0.5119 1.1040 -0.0664 6671TIP3 H276588 11.503 11.156 10.823 -0.1230 -0.2333 -0.0399 6672TIP3 OH276589 2.107 5.714 10.013 -0.1290 -0.4107 -0.6375 6672TIP3 H176590 2.076 5.711 10.103 0.9167 -0.1367 -0.2515 6672TIP3 H276591 2.158 5.633 10.003 1.5554 0.5628 -0.2786 6673TIP3 OH276592 6.967 7.231 9.539 0.6944 0.6241 -0.0138 6673TIP3 H176593 6.962 7.278 9.622 -0.8337 0.1950 0.1720 6673TIP3 H276594 7.000 7.144 9.563 -0.4793 0.2386 0.3004 6674TIP3 OH276595 3.774 8.899 12.347 -0.4640 0.3757 -0.0975 6674TIP3 H176596 3.775 8.993 12.367 -0.9300 1.0742 -2.9169 6674TIP3 H276597 3.706 8.863 12.404 1.2765 1.2348 2.7202 6675TIP3 OH276598 7.446 2.867 0.230 -0.2781 0.0364 0.7977 6675TIP3 H176599 7.534 2.904 0.238 0.3708 -1.0260 -0.9363 6675TIP3 H276600 7.388 2.943 0.233 0.8495 0.9852 -0.3858 6676TIP3 OH276601 1.475 5.772 9.372 -0.0258 0.7482 0.0088 6676TIP3 H176602 1.514 5.854 9.343 -0.0905 0.1128 -2.0900 6676TIP3 H276603 1.384 5.793 9.389 0.2676 1.3799 0.8331 6677TIP3 OH276604 1.065 9.144 10.258 0.1183 -0.0560 -0.3163 6677TIP3 H176605 0.989 9.141 10.201 -0.0327 -0.0235 -0.1172 6677TIP3 H276606 1.034 9.187 10.338 0.2702 -0.3034 -0.1211 6678TIP3 OH276607 11.545 1.106 3.962 0.7184 -0.1936 -0.2249 6678TIP3 H176608 11.610 1.036 3.968 0.1567 -0.8297 -1.2127 6678TIP3 H276609 11.469 1.072 4.010 0.4090 -0.3210 -0.7904 6679TIP3 OH276610 0.208 10.072 10.509 -0.1374 0.2785 0.3111 6679TIP3 H176611 0.160 10.032 10.437 -0.4654 -0.3528 0.8733 6679TIP3 H276612 0.246 10.152 10.471 -0.2635 -0.0685 -0.5653 6680TIP3 OH276613 3.502 3.244 9.488 -0.5597 -0.2584 0.2542 6680TIP3 H176614 3.432 3.299 9.522 0.5063 0.4004 1.4653 6680TIP3 H276615 3.461 3.194 9.418 -2.0241 0.7099 0.3767 6681TIP3 OH276616 10.078 8.857 9.364 -0.4809 -0.2479 0.7537 6681TIP3 H176617 10.143 8.926 9.351 -0.8409 0.2556 1.5400 6681TIP3 H276618 10.128 8.776 9.363 -0.2813 -0.1927 -2.1999 6682TIP3 OH276619 3.584 3.938 2.013 -0.4795 -0.4885 1.0557 6682TIP3 H176620 3.510 3.879 2.028 -1.2886 0.5712 1.3841 6682TIP3 H276621 3.589 3.991 2.093 -1.1026 1.2677 -0.0141 6683TIP3 OH276622 3.676 0.507 11.013 -0.3336 0.7747 -0.1804 6683TIP3 H176623 3.651 0.422 10.975 -0.0502 0.6912 -0.1836 6683TIP3 H276624 3.642 0.571 10.951 0.4412 0.6290 -0.7780 6684TIP3 OH276625 10.574 2.865 0.483 -0.3811 -0.0017 0.2358 6684TIP3 H176626 10.599 2.932 0.418 0.5170 -0.1015 0.4629 6684TIP3 H276627 10.575 2.912 0.567 -2.7967 0.4536 0.0922 6685TIP3 OH276628 6.432 10.338 11.007 0.1867 0.1865 0.0699 6685TIP3 H176629 6.523 10.329 10.977 0.5199 -0.7499 1.3233 6685TIP3 H276630 6.438 10.342 11.102 -1.0660 0.5941 0.1487 6686TIP3 OH276631 0.005 2.703 10.606 -0.6954 -0.5406 -0.0339 6686TIP3 H176632 0.011 2.664 10.518 0.6424 0.1297 -0.2658 6686TIP3 H276633 0.050 2.640 10.663 2.7413 1.1686 -0.6273 6687TIP3 OH276634 5.207 6.049 8.824 -0.0942 -0.6044 -0.5158 6687TIP3 H176635 5.139 6.109 8.855 1.3058 -0.4980 2.7334 6687TIP3 H276636 5.179 5.963 8.855 0.8251 -0.6878 0.0969 6688TIP3 OH276637 10.038 3.720 10.710 0.2517 0.1939 0.9102 6688TIP3 H176638 10.086 3.692 10.788 0.0301 0.4366 1.1333 6688TIP3 H276639 9.948 3.691 10.725 -0.8531 3.9551 2.7442 6689TIP3 OH276640 5.109 9.193 11.324 0.1352 -0.2243 -0.2483 6689TIP3 H176641 5.083 9.186 11.415 0.7567 1.3576 0.0998 6689TIP3 H276642 5.139 9.106 11.300 0.3818 -0.5631 1.2029 6690TIP3 OH276643 10.597 7.708 9.960 0.0612 -0.5114 0.4912 6690TIP3 H176644 10.657 7.671 10.025 0.0659 2.9751 2.7681 6690TIP3 H276645 10.515 7.659 9.972 1.2173 -2.6158 0.2000 6691TIP3 OH276646 7.451 7.424 12.646 -0.2398 -0.5899 -0.1579 6691TIP3 H176647 7.473 7.356 12.583 -1.0674 -1.9654 0.9854 6691TIP3 H276648 7.356 7.417 12.657 -0.2222 0.1971 0.5902 6692TIP3 OH276649 9.024 0.476 11.229 0.0027 0.3167 -0.8713 6692TIP3 H176650 9.039 0.408 11.164 0.7878 -0.2432 -0.1208 6692TIP3 H276651 8.954 0.441 11.284 -0.2623 0.5435 -1.0573 6693TIP3 OH276652 -0.012 9.106 9.691 0.0515 -0.4330 0.1049 6693TIP3 H176653 0.044 9.105 9.769 -1.3219 -0.9861 1.1416 6693TIP3 H276654 0.008 9.189 9.648 1.9681 -0.8163 0.1721 6694TIP3 OH276655 7.954 5.537 11.175 -0.0051 -0.9186 0.0350 6694TIP3 H176656 7.889 5.470 11.197 -1.5588 -0.4464 -2.6743 6694TIP3 H276657 8.021 5.489 11.125 -0.2731 -0.7146 -0.5127 6695TIP3 OH276658 8.650 4.019 11.945 0.3677 0.8019 -0.9382 6695TIP3 H176659 8.653 3.942 12.002 -0.2248 0.2226 -1.6697 6695TIP3 H276660 8.725 4.007 11.886 0.3846 0.8865 -0.9337 6696TIP3 OH276661 4.060 0.510 12.493 0.4422 -0.0361 -0.2604 6696TIP3 H176662 4.093 0.550 12.413 -0.7532 0.1506 -0.6824 6696TIP3 H276663 4.129 0.450 12.520 0.1622 -1.4728 -2.4511 6697TIP3 OH276664 9.225 6.812 9.059 0.2089 0.0313 0.3431 6697TIP3 H176665 9.266 6.897 9.044 2.0965 -0.8006 0.4285 6697TIP3 H276666 9.179 6.792 8.978 0.7066 0.6355 -0.1006 6698TIP3 OH276667 8.303 5.723 9.606 -0.7391 0.4281 -0.5460 6698TIP3 H176668 8.267 5.723 9.695 -0.0736 -1.6960 -0.1978 6698TIP3 H276669 8.262 5.648 9.564 1.0364 -0.3190 -1.0612 6699TIP3 OH276670 10.082 9.191 8.757 -0.0870 0.2983 -0.0569 6699TIP3 H176671 10.086 9.115 8.699 -1.0823 0.9377 -1.0096 6699TIP3 H276672 10.003 9.175 8.810 1.6189 -1.0382 2.2979 6700TIP3 OH276673 9.595 2.524 9.825 0.2565 0.5646 0.6402 6700TIP3 H176674 9.552 2.606 9.850 0.5308 0.5275 1.2589 6700TIP3 H276675 9.597 2.473 9.905 -1.1966 -0.6524 -0.0578 6701TIP3 OH276676 7.738 2.451 8.845 0.0480 0.2532 0.0060 6701TIP3 H176677 7.767 2.542 8.841 1.5905 -0.1625 0.8886 6701TIP3 H276678 7.759 2.415 8.760 0.6475 0.3938 0.0882 6702TIP3 OH276679 0.928 6.965 3.909 -0.2661 -0.0990 0.6935 6702TIP3 H176680 0.895 6.885 3.868 -1.4834 2.2356 -3.5007 6702TIP3 H276681 0.865 6.984 3.979 -0.8090 -1.9771 0.7692 6703TIP3 OH276682 11.244 10.876 9.756 -0.2234 0.8683 0.4828 6703TIP3 H176683 11.297 10.806 9.793 -0.8876 -0.5166 -1.0214 6703TIP3 H276684 11.192 10.908 9.829 -0.0518 -0.3772 1.1808 6704TIP3 OH276685 7.738 1.859 9.909 -0.0148 -0.2168 -0.2973 6704TIP3 H176686 7.695 1.777 9.883 0.2836 -0.4053 -0.1982 6704TIP3 H276687 7.673 1.903 9.964 0.5687 -1.3330 1.3737 6705TIP3 OH276688 6.896 10.830 11.020 0.0079 0.4870 -0.0491 6705TIP3 H176689 6.829 10.765 10.997 0.8877 -0.3371 -0.3599 6705TIP3 H276690 6.863 10.912 10.983 -1.2521 0.2870 0.5842 6706TIP3 OH276691 3.143 1.242 11.343 -0.3808 -0.0515 0.1577 6706TIP3 H176692 3.088 1.312 11.309 0.4043 0.6192 0.2232 6706TIP3 H276693 3.186 1.205 11.266 -0.3209 -0.0470 0.1891 6707TIP3 OH276694 10.301 11.365 11.073 0.0657 0.7348 -0.0210 6707TIP3 H176695 10.338 11.451 11.055 2.1586 0.1966 1.4163 6707TIP3 H276696 10.280 11.329 10.987 2.2602 1.3943 -0.8878 6708TIP3 OH276697 2.694 2.310 0.670 0.3262 0.1234 0.3904 6708TIP3 H176698 2.677 2.273 0.757 0.1507 0.1046 0.3486 6708TIP3 H276699 2.760 2.378 0.685 -0.2206 0.6092 0.6493 6709TIP3 OH276700 0.392 0.925 1.316 -0.0877 -0.1621 -0.1302 6709TIP3 H176701 0.307 0.912 1.274 0.1016 1.8547 -1.2717 6709TIP3 H276702 0.377 0.994 1.380 0.5111 -0.4062 0.2825 6710TIP3 OH276703 10.092 6.555 3.265 -0.0343 0.2956 0.0293 6710TIP3 H176704 10.128 6.481 3.217 -1.1796 -0.7109 0.6594 6710TIP3 H276705 10.001 6.562 3.235 -0.2396 0.7821 0.7218 6711TIP3 OH276706 7.823 1.450 12.704 -0.0247 -0.3553 0.2043 6711TIP3 H176707 7.746 1.454 12.761 -0.2444 0.1336 -0.1232 6711TIP3 H276708 7.880 1.521 12.735 -0.3197 0.1658 -0.4299 6712TIP3 OH276709 6.161 7.578 10.533 -0.0410 -0.4273 0.0989 6712TIP3 H176710 6.148 7.508 10.469 -0.8154 0.3224 -0.5849 6712TIP3 H276711 6.117 7.547 10.612 0.0675 -0.9298 -0.0360 6713TIP3 OH276712 11.394 9.875 11.165 -0.5522 0.3057 -0.1671 6713TIP3 H176713 11.307 9.849 11.197 -0.6266 -0.0211 -0.6348 6713TIP3 H276714 11.383 9.885 11.071 0.1845 -0.8527 -0.4015 6714TIP3 OH276715 6.761 11.482 12.735 0.6507 -0.1213 0.7507 6714TIP3 H176716 6.852 11.465 12.710 -0.1355 0.4664 -3.1833 6714TIP3 H276717 6.724 11.395 12.750 1.6607 -0.4093 1.6879 6715TIP3 OH276718 7.330 0.964 9.454 0.4127 0.1770 -0.4201 6715TIP3 H176719 7.291 0.890 9.500 1.5326 0.3513 0.8781 6715TIP3 H276720 7.274 0.977 9.378 -1.5661 -0.0790 0.9102 6716TIP3 OH276721 7.247 3.645 10.139 -0.1696 -0.5849 0.3310 6716TIP3 H176722 7.191 3.652 10.216 0.6705 0.5336 0.8535 6716TIP3 H276723 7.191 3.603 10.073 -0.5379 -2.6599 1.8671 6717TIP3 OH276724 7.946 6.211 13.514 0.8540 0.0585 0.1995 6717TIP3 H176725 7.897 6.236 13.593 2.9968 1.3909 1.2096 6717TIP3 H276726 7.948 6.116 13.516 -0.1277 0.0401 1.1027 6718TIP3 OH276727 7.041 9.956 11.208 -0.1403 -0.5360 -0.7190 6718TIP3 H176728 6.946 9.947 11.216 -0.1503 -0.2581 -0.5216 6718TIP3 H276729 7.072 9.968 11.298 -0.0041 0.1877 -0.8565 6719TIP3 OH276730 9.884 11.096 8.137 0.3108 0.7441 0.0300 6719TIP3 H176731 9.973 11.061 8.132 0.1024 0.1674 0.3539 6719TIP3 H276732 9.854 11.099 8.046 0.2976 -0.0067 0.0068 6720TIP3 OH276733 3.432 3.333 11.437 0.5312 0.3915 -0.4657 6720TIP3 H176734 3.420 3.400 11.369 0.9567 0.8507 -0.0906 6720TIP3 H276735 3.487 3.267 11.396 -0.1848 0.0878 -0.9587 6721TIP3 OH276736 9.467 1.115 12.660 -0.0572 -0.3347 -0.1629 6721TIP3 H176737 9.497 1.044 12.716 -2.1572 -2.4039 -1.4736 6721TIP3 H276738 9.517 1.106 12.580 0.8868 0.8226 0.2523 6722TIP3 OH276739 3.124 9.068 11.202 0.1141 -0.3248 0.3612 6722TIP3 H176740 3.060 9.096 11.136 0.3118 0.0109 0.3070 6722TIP3 H276741 3.070 9.034 11.274 -0.2640 1.9117 1.2311 6723TIP3 OH276742 6.375 10.659 12.164 0.0010 -0.8877 0.7474 6723TIP3 H176743 6.388 10.694 12.076 0.9177 -0.6122 0.9862 6723TIP3 H276744 6.326 10.727 12.210 0.0216 -0.7882 0.6223 6724TIP3 OH276745 3.853 5.829 11.893 0.2693 0.1469 0.0659 6724TIP3 H176746 3.934 5.873 11.918 0.2445 1.0360 -1.3120 6724TIP3 H276747 3.847 5.843 11.798 -0.8539 -0.9879 -0.0502 6725TIP3 OH276748 1.301 3.192 9.984 -0.2468 0.2869 -0.1111 6725TIP3 H176749 1.307 3.277 10.028 -0.3297 0.2157 0.0396 6725TIP3 H276750 1.382 3.186 9.933 0.7401 -0.4271 1.4739 6726TIP3 OH276751 11.123 11.054 10.445 -0.0022 0.2778 -0.2418 6726TIP3 H176752 11.063 11.053 10.370 0.4104 0.0982 -0.5715 6726TIP3 H276753 11.209 11.035 10.408 0.2448 0.4194 0.2463 6727TIP3 OH276754 9.797 4.690 8.026 -0.1913 0.2729 -0.2822 6727TIP3 H176755 9.750 4.613 7.993 3.1085 -1.5529 -1.0995 6727TIP3 H276756 9.835 4.661 8.109 -1.8912 2.3164 1.3204 6728TIP3 OH276757 11.088 5.286 10.165 -0.0393 -0.4098 0.1625 6728TIP3 H176758 11.075 5.192 10.152 0.6394 -0.6716 1.2576 6728TIP3 H276759 11.148 5.311 10.094 0.1515 -0.9007 0.1426 6729TIP3 OH276760 2.855 1.602 0.717 0.1546 -0.0217 -0.1530 6729TIP3 H176761 2.788 1.633 0.778 0.8407 -0.4702 0.8609 6729TIP3 H276762 2.843 1.655 0.639 -0.8587 0.4591 0.3090 6730TIP3 OH276763 0.335 7.283 12.907 -0.0758 0.0723 -0.4582 6730TIP3 H176764 0.277 7.324 12.970 -0.9034 -1.2090 -0.3364 6730TIP3 H276765 0.423 7.304 12.938 -0.4117 2.6682 -1.0659 6731TIP3 OH276766 0.214 6.641 12.497 -0.6239 0.0466 0.2688 6731TIP3 H176767 0.143 6.676 12.444 -0.5683 0.9169 0.7618 6731TIP3 H276768 0.248 6.567 12.445 -3.3217 -1.8775 1.0045 6732TIP3 OH276769 7.711 6.422 9.828 0.3041 -0.5699 0.1410 6732TIP3 H176770 7.793 6.448 9.870 0.2328 -0.3901 0.1689 6732TIP3 H276771 7.660 6.502 9.822 -0.1385 -0.8055 0.7122 6733TIP3 OH276772 8.796 0.652 10.148 -0.8184 -0.2625 0.0632 6733TIP3 H176773 8.839 0.706 10.214 -1.6553 1.1082 -0.4844 6733TIP3 H276774 8.705 0.646 10.178 -0.5137 -2.4524 0.7776 6734TIP3 OH276775 10.127 8.742 8.446 -0.5196 0.1180 1.0547 6734TIP3 H176776 10.072 8.812 8.410 -1.3773 -0.5627 1.0116 6734TIP3 H276777 10.183 8.717 8.373 -0.0850 0.8758 1.1211 6735TIP3 OH276778 4.956 6.193 1.425 0.5286 0.1941 -0.5025 6735TIP3 H176779 4.977 6.286 1.438 0.5728 0.0286 0.7469 6735TIP3 H276780 4.883 6.177 1.486 0.7381 -0.6694 -0.4739 6736TIP3 OH276781 0.854 5.767 9.636 -0.1242 0.0550 0.2692 6736TIP3 H176782 0.788 5.777 9.567 0.0825 -1.1938 -0.1349 6736TIP3 H276783 0.809 5.722 9.707 -0.7591 2.6647 1.6296 6737TIP3 OH276784 0.861 7.722 9.343 0.0582 0.1124 -0.3192 6737TIP3 H176785 0.894 7.810 9.356 1.4129 -0.6813 2.3112 6737TIP3 H276786 0.775 7.722 9.385 -0.3117 0.3755 -1.0624 6738TIP3 OH276787 2.577 7.548 9.715 -0.0677 0.2711 -0.4796 6738TIP3 H176788 2.616 7.465 9.686 2.3742 1.0896 0.1537 6738TIP3 H276789 2.544 7.529 9.803 -1.2358 -0.4598 -1.0468 6739TIP3 OH276790 0.350 8.180 11.854 0.3652 0.3247 -0.1651 6739TIP3 H176791 0.345 8.154 11.762 -1.7631 1.1471 -0.3385 6739TIP3 H276792 0.304 8.111 11.901 0.4642 0.4839 0.1693 6740TIP3 OH276793 5.745 2.286 10.916 -0.2233 0.1134 0.3938 6740TIP3 H176794 5.839 2.306 10.919 -0.6544 2.3990 0.8160 6740TIP3 H276795 5.741 2.192 10.903 2.1405 0.2379 -2.1395 6741TIP3 OH276796 11.031 8.086 0.947 -0.4060 0.3227 0.1077 6741TIP3 H176797 11.095 8.044 1.004 -1.1710 -1.5787 -0.3704 6741TIP3 H276798 11.073 8.168 0.921 0.8144 0.2563 1.7166 6742TIP3 OH276799 8.065 8.322 12.337 0.4041 -0.2066 0.2875 6742TIP3 H176800 8.048 8.381 12.263 2.1279 0.1841 0.1601 6742TIP3 H276801 8.063 8.234 12.298 0.4090 -0.0612 -0.0457 6743TIP3 OH276802 5.829 1.399 10.728 0.8072 0.0566 0.1954 6743TIP3 H176803 5.847 1.402 10.822 2.7736 -3.4516 0.1320 6743TIP3 H276804 5.900 1.449 10.688 1.8306 -1.0729 0.5330 6744TIP3 OH276805 10.375 3.492 9.728 0.2041 0.0940 -0.1400 6744TIP3 H176806 10.325 3.550 9.670 0.1259 -0.3213 -0.4930 6744TIP3 H276807 10.324 3.412 9.732 -0.2878 0.4568 1.3047 6745TIP3 OH276808 10.670 6.318 13.425 -0.3094 0.1634 0.4141 6745TIP3 H176809 10.743 6.373 13.397 1.5786 -3.0410 -1.5375 6745TIP3 H276810 10.624 6.296 13.344 -1.1755 -0.8626 1.1625 6746TIP3 OH276811 1.984 7.340 12.822 -0.2838 0.1406 0.4553 6746TIP3 H176812 1.895 7.305 12.818 0.1060 -0.8552 0.3774 6746TIP3 H276813 2.000 7.374 12.733 -0.1987 -0.6506 0.1625 6747TIP3 OH276814 8.679 9.700 10.706 -0.2708 0.1963 -0.1094 6747TIP3 H176815 8.655 9.786 10.741 0.8227 0.0250 1.1359 6747TIP3 H276816 8.760 9.715 10.658 -0.7737 0.0817 -1.0150 6748TIP3 OH276817 3.278 11.402 8.630 -0.3168 0.2920 -0.6363 6748TIP3 H176818 3.262 11.481 8.580 -0.5815 0.2752 -0.5789 6748TIP3 H276819 3.191 11.362 8.642 -0.3651 0.6820 0.4743 6749TIP3 OH276820 6.547 10.674 9.461 0.0230 0.3544 -0.0250 6749TIP3 H176821 6.488 10.685 9.387 -0.0315 0.5538 0.0468 6749TIP3 H276822 6.634 10.671 9.423 -0.0122 0.3586 -0.1053 6750TIP3 OH276823 2.041 9.753 1.307 -0.1529 0.7713 -0.2021 6750TIP3 H176824 2.112 9.789 1.255 1.4463 0.5151 1.6730 6750TIP3 H276825 2.014 9.674 1.259 0.4405 1.1820 -1.2379 6751TIP3 OH276826 8.826 11.480 8.631 0.5099 0.4349 -0.2170 6751TIP3 H176827 8.817 11.385 8.638 0.5922 0.5100 1.4587 6751TIP3 H276828 8.811 11.500 8.539 -0.0114 -1.1501 -0.4948 6752TIP3 OH276829 3.162 3.131 8.952 -0.3529 0.1577 -0.6076 6752TIP3 H176830 3.114 3.214 8.946 -1.0161 0.0330 1.8218 6752TIP3 H276831 3.251 3.153 8.925 -1.0435 1.0775 -2.3133 6753TIP3 OH276832 3.970 9.062 1.819 0.1517 0.6650 -0.1941 6753TIP3 H176833 3.920 9.129 1.773 -1.4321 -1.2272 -1.3488 6753TIP3 H276834 4.061 9.080 1.796 -0.1267 2.8359 0.1596 6754TIP3 OH276835 10.125 2.695 9.137 0.6891 -0.0920 0.1086 6754TIP3 H176836 10.169 2.691 9.222 2.2924 4.5519 -0.2275 6754TIP3 H276837 10.185 2.650 9.077 1.8052 0.4776 0.7572 6755TIP3 OH276838 5.609 7.448 12.885 0.3966 0.4419 -0.1056 6755TIP3 H176839 5.557 7.389 12.830 0.5142 0.3998 -0.1716 6755TIP3 H276840 5.696 7.446 12.846 0.6935 -0.2380 0.5716 6756TIP3 OH276841 10.701 5.413 10.624 -0.2976 0.3401 0.1076 6756TIP3 H176842 10.635 5.478 10.602 -1.6330 -0.9450 0.1228 6756TIP3 H276843 10.709 5.360 10.545 1.2355 0.8857 -0.1209 6757TIP3 OH276844 2.882 3.215 9.676 -0.1100 -0.2247 -0.0137 6757TIP3 H176845 2.910 3.186 9.763 1.2587 0.3529 -0.2311 6757TIP3 H276846 2.795 3.251 9.689 -0.6699 -1.7666 0.7756 6758TIP3 OH276847 9.173 7.213 10.230 -0.0685 -0.3859 0.0264 6758TIP3 H176848 9.129 7.246 10.152 0.2797 -0.7225 -0.3219 6758TIP3 H276849 9.116 7.143 10.261 -1.1632 0.9656 1.1685 6759TIP3 OH276850 4.418 4.771 9.369 0.0738 0.1164 -0.2355 6759TIP3 H176851 4.509 4.773 9.341 -0.2524 0.2505 -1.3503 6759TIP3 H276852 4.368 4.776 9.287 -0.9340 0.9159 0.4059 6760TIP3 OH276853 9.699 4.992 10.513 -0.5630 0.5611 -0.0990 6760TIP3 H176854 9.719 4.982 10.420 1.1115 1.4699 0.1321 6760TIP3 H276855 9.751 4.926 10.556 -1.3794 0.1066 0.2180 6761TIP3 OH276856 5.381 8.780 11.257 0.0153 0.0384 0.1974 6761TIP3 H176857 5.374 8.691 11.223 1.5360 0.3249 -0.9932 6761TIP3 H276858 5.442 8.773 11.331 -1.4264 -0.1968 1.4051 6762TIP3 OH276859 11.425 8.982 11.019 -0.2843 0.5556 -0.1762 6762TIP3 H176860 11.511 9.000 11.059 0.5773 0.0238 -1.7149 6762TIP3 H276861 11.432 9.018 10.931 -0.9635 -1.1527 -0.9706 6763TIP3 OH276862 4.666 4.013 9.889 0.0131 0.1680 -0.3430 6763TIP3 H176863 4.588 4.005 9.833 -0.1841 1.7276 -0.3253 6763TIP3 H276864 4.646 3.958 9.965 -1.1203 0.6147 -0.3021 6764TIP3 OH276865 10.133 5.713 11.644 0.0337 -0.8664 -0.1907 6764TIP3 H176866 10.114 5.805 11.665 1.2720 -0.7095 0.3246 6764TIP3 H276867 10.085 5.697 11.563 0.1059 0.3569 -0.5013 6765TIP3 OH276868 11.055 4.264 0.037 -0.3822 -0.6538 -0.0392 6765TIP3 H176869 11.037 4.272 -0.056 -1.0651 0.3012 0.1593 6765TIP3 H276870 11.036 4.173 0.058 1.1669 -1.2600 -1.1013 6766TIP3 OH276871 6.883 4.756 10.254 0.6347 0.1245 -0.2566 6766TIP3 H176872 6.952 4.777 10.317 0.9847 -0.5908 -0.3917 6766TIP3 H276873 6.855 4.667 10.278 -2.3106 1.3993 1.6800 6767TIP3 OH276874 0.353 9.195 8.422 -0.0923 -0.1126 0.3411 6767TIP3 H176875 0.320 9.271 8.470 1.1582 2.1396 -2.1073 6767TIP3 H276876 0.291 9.183 8.350 0.2376 -0.7914 0.1647 6768TIP3 OH276877 8.730 9.115 12.347 0.4357 0.2552 -0.1175 6768TIP3 H176878 8.670 9.048 12.314 0.0887 0.0370 0.9310 6768TIP3 H276879 8.702 9.131 12.437 0.5566 1.7597 -0.3142 6769TIP3 OH276880 10.664 7.636 9.708 0.6982 -0.4419 -0.1303 6769TIP3 H176881 10.747 7.596 9.733 0.2810 -1.4938 -0.3611 6769TIP3 H276882 10.618 7.649 9.791 0.6925 -0.7798 -0.0793 6770TIP3 OH276883 7.232 9.387 13.060 -0.5765 0.4900 0.1141 6770TIP3 H176884 7.307 9.425 13.015 -0.0049 1.1433 1.5455 6770TIP3 H276885 7.262 9.374 13.150 -2.2364 0.9379 0.7760 6771TIP3 OH276886 8.940 4.311 10.658 0.3306 -0.1710 0.3750 6771TIP3 H176887 9.014 4.363 10.690 -0.3623 0.7962 0.4743 6771TIP3 H276888 8.943 4.321 10.563 -0.0685 0.4538 0.4203 6772TIP3 OH276889 9.411 8.929 10.213 -0.0053 0.0282 -0.1450 6772TIP3 H176890 9.464 8.861 10.172 -1.3220 -1.2184 0.1730 6772TIP3 H276891 9.377 8.889 10.293 -1.5107 0.7579 -0.3947 6773TIP3 OH276892 2.869 10.939 10.043 0.1596 1.0889 -0.3486 6773TIP3 H176893 2.839 10.923 9.954 0.9733 -0.1071 -0.4384 6773TIP3 H276894 2.915 10.858 10.068 -0.7237 1.0785 1.4289 6774TIP3 OH276895 3.010 0.918 8.556 0.3909 -0.6570 -0.1780 6774TIP3 H176896 2.941 0.969 8.597 0.7942 0.9952 -1.4633 6774TIP3 H276897 3.043 0.974 8.486 -0.3166 -3.3260 -2.8519 6775TIP3 OH276898 4.094 5.923 11.948 -0.3338 -0.3082 -0.2521 6775TIP3 H176899 4.109 5.955 11.859 0.9045 -0.9278 -0.2847 6775TIP3 H276900 4.126 5.994 12.004 -0.1118 -0.3628 -0.3085 6776TIP3 OH276901 8.412 11.602 9.595 -0.0971 0.9379 -0.1937 6776TIP3 H176902 8.447 11.572 9.678 1.1499 1.4211 -0.5163 6776TIP3 H276903 8.326 11.560 9.588 0.8403 -1.1694 0.1508 6777TIP3 OH276904 9.821 1.284 13.381 -0.0132 0.1852 -0.0585 6777TIP3 H176905 9.884 1.343 13.340 -0.2817 -0.7361 -1.9062 6777TIP3 H276906 9.859 1.263 13.466 1.3468 0.9430 -0.4514 6778TIP3 OH276907 10.003 1.931 1.270 0.1865 -0.3147 -0.1549 6778TIP3 H176908 9.913 1.941 1.240 0.4069 -2.1688 -1.6018 6778TIP3 H276909 10.054 1.988 1.213 0.2435 -1.4867 -1.3031 6779TIP3 OH276910 7.060 4.318 10.408 -0.5933 0.5806 0.2147 6779TIP3 H176911 7.132 4.326 10.470 1.1429 0.7638 -1.6832 6779TIP3 H276912 7.041 4.408 10.381 0.2852 0.3997 -1.1566 6780TIP3 OH276913 6.946 7.444 11.331 0.4536 0.0257 0.2559 6780TIP3 H176914 7.040 7.448 11.318 0.2261 1.0436 -1.2933 6780TIP3 H276915 6.913 7.529 11.301 -1.2017 -1.2085 -1.7464 6781TIP3 OH276916 10.559 10.461 10.551 -0.6939 -0.0425 -0.3113 6781TIP3 H176917 10.518 10.423 10.473 1.3805 0.8148 -1.9311 6781TIP3 H276918 10.491 10.516 10.589 -1.9441 -0.9205 -1.1711 6782TIP3 OH276919 1.617 3.597 9.338 0.1422 -0.2528 -0.4246 6782TIP3 H176920 1.607 3.551 9.422 0.9894 -0.5991 -0.4984 6782TIP3 H276921 1.630 3.527 9.274 -1.8693 -0.0699 -1.0914 6783TIP3 OH276922 5.710 1.801 11.549 0.4061 -0.3000 0.0181 6783TIP3 H176923 5.738 1.891 11.532 -1.4417 0.5552 1.1263 6783TIP3 H276924 5.654 1.779 11.475 0.0254 -0.1277 0.2490 6784TIP3 OH276925 10.399 4.229 8.160 0.8225 0.0339 -0.3418 6784TIP3 H176926 10.350 4.270 8.089 -0.2289 -1.1376 -0.3362 6784TIP3 H276927 10.334 4.174 8.205 1.9334 -0.8499 0.2354 6785TIP3 OH276928 6.812 5.182 10.033 0.7284 -0.2971 -0.3811 6785TIP3 H176929 6.840 5.267 10.000 0.7498 -0.3858 -0.5959 6785TIP3 H276930 6.883 5.153 10.090 1.0442 -0.4862 -0.8601 6786TIP3 OH276931 10.446 6.732 8.272 -0.0189 0.2571 0.2130 6786TIP3 H176932 10.533 6.702 8.297 -0.4271 -2.4637 -1.2497 6786TIP3 H276933 10.448 6.738 8.177 -1.8933 -1.8070 -0.0536 6787TIP3 OH276934 9.589 11.037 13.476 0.6805 0.0446 0.4681 6787TIP3 H176935 9.514 10.985 13.447 1.1639 0.5350 -1.9220 6787TIP3 H276936 9.633 10.982 13.540 -0.5899 -1.1153 0.3986 6788TIP3 OH276937 8.247 7.291 2.589 0.3649 0.2585 0.1568 6788TIP3 H176938 8.180 7.223 2.586 -0.3130 0.9481 -1.5605 6788TIP3 H276939 8.318 7.252 2.640 -0.6777 -1.0903 0.6428 6789TIP3 OH276940 5.671 2.522 12.120 -0.3333 -0.0114 -0.1265 6789TIP3 H176941 5.613 2.547 12.048 0.4882 0.5693 -0.6071 6789TIP3 H276942 5.730 2.458 12.083 -0.2197 -0.0822 0.1705 6790TIP3 OH276943 1.818 10.109 10.177 -0.0474 0.6232 0.2379 6790TIP3 H176944 1.810 10.101 10.272 1.3188 -1.5908 0.2531 6790TIP3 H276945 1.758 10.043 10.142 0.2082 0.7194 -0.3989 6791TIP3 OH276946 10.468 6.307 10.284 -0.0063 -0.0357 -0.4766 6791TIP3 H176947 10.528 6.337 10.353 -0.1061 -1.6189 0.3578 6791TIP3 H276948 10.420 6.235 10.325 -0.0770 -1.0128 -2.1932 6792TIP3 OH276949 5.318 8.563 2.153 -0.3316 0.2074 -0.7097 6792TIP3 H176950 5.356 8.476 2.142 -1.2458 -0.6901 2.4231 6792TIP3 H276951 5.227 8.553 2.126 -0.7392 -0.1786 0.7058 6793TIP3 OH276952 5.073 7.393 9.656 0.5120 0.4866 -0.2428 6793TIP3 H176953 5.133 7.340 9.708 -0.0938 -0.7668 -0.7587 6793TIP3 H276954 5.047 7.335 9.584 -0.1250 1.5247 -0.8724 6794TIP3 OH276955 6.916 4.327 9.199 -0.3660 0.9974 -0.2053 6794TIP3 H176956 6.964 4.409 9.186 0.9458 0.0383 -1.8812 6794TIP3 H276957 6.843 4.332 9.137 -0.8903 1.3180 0.4295 6795TIP3 OH276958 5.324 8.255 12.802 -0.5127 0.3482 -1.0309 6795TIP3 H176959 5.287 8.169 12.820 2.6551 -0.7029 1.1862 6795TIP3 H276960 5.327 8.260 12.706 -0.7254 -2.0400 -1.2178 6796TIP3 OH276961 11.338 8.646 8.905 -0.5637 1.0098 0.6097 6796TIP3 H176962 11.330 8.716 8.970 1.6815 0.7056 1.2725 6796TIP3 H276963 11.397 8.681 8.839 -0.6388 0.2927 0.1537 6797TIP3 OH276964 10.351 10.351 12.692 0.3478 -0.2565 -0.0822 6797TIP3 H176965 10.260 10.350 12.722 0.9670 -0.4785 1.8962 6797TIP3 H276966 10.381 10.440 12.710 0.0957 0.3335 -2.2658 6798TIP3 OH276967 2.052 8.077 13.098 -0.6759 -0.4173 0.5592 6798TIP3 H176968 2.017 7.992 13.124 -2.4524 0.9211 2.9346 6798TIP3 H276969 1.979 8.121 13.053 -0.3496 0.4866 0.8876 6799TIP3 OH276970 1.647 7.499 11.813 0.4659 0.9135 0.3802 6799TIP3 H176971 1.687 7.580 11.782 2.1278 0.3913 1.0617 6799TIP3 H276972 1.647 7.441 11.736 0.6475 1.0522 0.2754 6800TIP3 OH276973 0.157 10.023 9.598 0.5632 -0.0985 -0.1786 6800TIP3 H176974 0.210 10.087 9.646 1.4716 -1.4231 0.6330 6800TIP3 H276975 0.110 9.974 9.666 -2.5918 1.6615 -0.8796 6801TIP3 OH276976 11.454 1.091 13.394 -0.1196 0.0289 -0.2252 6801TIP3 H176977 11.466 1.132 13.309 -1.2059 0.9563 0.0493 6801TIP3 H276978 11.484 1.157 13.457 -1.7298 0.3880 0.2110 6802TIP3 OH276979 3.265 6.346 9.506 0.0066 -0.1030 0.2295 6802TIP3 H176980 3.288 6.389 9.423 -0.1520 2.9727 1.6394 6802TIP3 H276981 3.170 6.354 9.511 -0.0834 -1.1595 0.2877 6803TIP3 OH276982 0.557 7.327 0.963 0.2558 -0.0575 0.1551 6803TIP3 H176983 0.481 7.270 0.969 -0.9592 1.1218 -2.4192 6803TIP3 H276984 0.525 7.414 0.983 1.6936 0.0767 2.2041 6804TIP3 OH276985 5.445 4.935 10.157 0.3457 0.0672 0.0971 6804TIP3 H176986 5.506 5.006 10.178 0.1006 0.5404 -0.7772 6804TIP3 H276987 5.365 4.958 10.205 -0.0312 0.8626 -0.8871 6805TIP3 OH276988 7.290 7.398 0.593 0.0167 0.1755 0.3616 6805TIP3 H176989 7.317 7.308 0.611 0.1893 -0.1061 -1.1230 6805TIP3 H276990 7.195 7.397 0.605 -0.1648 -0.5691 -0.8696 6806TIP3 OH276991 9.673 3.964 12.852 0.6296 -0.0895 0.0583 6806TIP3 H176992 9.691 3.911 12.929 2.1843 -1.1491 -0.9831 6806TIP3 H276993 9.617 3.909 12.797 0.2230 0.3320 0.0353 6807TIP3 OH276994 4.141 9.605 9.230 -0.3391 0.4410 -0.3702 6807TIP3 H176995 4.186 9.521 9.231 1.1635 1.2300 -0.1010 6807TIP3 H276996 4.142 9.632 9.138 -0.0997 0.5479 -0.3355 6808TIP3 OH276997 1.234 2.425 0.690 -0.6062 -0.4772 0.3668 6808TIP3 H176998 1.181 2.503 0.703 -0.8682 -0.2664 -1.5917 6808TIP3 H276999 1.185 2.355 0.734 -2.2108 -0.1665 -0.8400 6809TIP3 OH277000 9.860 11.277 9.758 -0.3246 -0.3201 -0.0179 6809TIP3 H177001 9.794 11.253 9.693 -3.3458 1.2772 2.1954 6809TIP3 H277002 9.941 11.287 9.708 -1.7271 -2.2101 -2.9516 6810TIP3 OH277003 10.436 2.887 9.396 0.2916 -0.6398 0.2273 6810TIP3 H177004 10.347 2.918 9.383 -0.2734 -1.7713 1.1723 6810TIP3 H277005 10.454 2.902 9.489 0.8220 -1.0655 0.2014 6811TIP3 OH277006 2.330 10.828 11.364 -0.2819 -0.2472 -0.2262 6811TIP3 H177007 2.362 10.915 11.387 -1.9727 0.7879 -1.6279 6811TIP3 H277008 2.400 10.769 11.393 0.2283 1.4037 2.1463 6812TIP3 OH277009 1.685 9.493 0.384 0.3946 -0.1466 0.3554 6812TIP3 H177010 1.711 9.489 0.476 -1.2437 1.6798 0.9606 6812TIP3 H277011 1.737 9.565 0.348 0.9462 -0.7811 -0.1357 6813TIP3 OH277012 5.777 7.161 9.824 -0.9817 0.2149 0.1223 6813TIP3 H177013 5.764 7.250 9.792 -2.1708 0.6131 1.6241 6813TIP3 H277014 5.813 7.114 9.749 -0.9249 1.7973 -0.8857 6814TIP3 OH277015 9.187 10.093 10.274 -0.2619 -0.5709 0.0239 6814TIP3 H177016 9.234 10.108 10.193 0.6726 -0.1628 0.6220 6814TIP3 H277017 9.175 9.998 10.278 1.5079 -0.8076 0.3770 6815TIP3 OH277018 0.316 5.251 12.107 0.4883 0.1023 -0.2711 6815TIP3 H177019 0.285 5.229 12.019 -0.3778 -0.6954 0.2151 6815TIP3 H277020 0.291 5.176 12.161 3.1488 -0.5430 0.2068 6816TIP3 OH277021 4.393 2.197 12.999 0.5696 -0.2588 -0.0844 6816TIP3 H177022 4.356 2.114 13.029 -0.7969 -0.0560 -1.1051 6816TIP3 H277023 4.482 2.198 13.034 0.6328 -2.1764 -0.1088 6817TIP3 OH277024 0.437 7.089 10.616 -0.6513 -0.4900 0.4774 6817TIP3 H177025 0.464 7.103 10.707 2.0808 1.9531 -0.5564 6817TIP3 H277026 0.350 7.130 10.610 0.6309 2.6613 1.2791 6818TIP3 OH277027 0.767 6.999 9.102 -0.3482 -0.6948 -0.0472 6818TIP3 H177028 0.823 7.057 9.051 1.3724 -1.9260 0.3713 6818TIP3 H277029 0.753 7.045 9.185 3.3413 -1.8937 1.4504 6819TIP3 OH277030 10.903 4.466 9.537 0.4077 -0.3775 0.1436 6819TIP3 H177031 10.886 4.416 9.616 -1.1701 -1.0357 -0.5747 6819TIP3 H277032 10.968 4.415 9.490 1.0860 -0.1635 0.8258 6820TIP3 OH277033 2.048 8.426 9.897 -0.0678 0.0654 -0.1589 6820TIP3 H177034 2.067 8.340 9.934 -2.3713 -0.9618 -1.1488 6820TIP3 H277035 1.965 8.414 9.851 0.3445 2.4323 -1.6853 6821TIP3 OH277036 9.084 4.386 2.250 -0.0130 0.3820 0.2988 6821TIP3 H177037 9.050 4.475 2.242 -1.7863 -0.2918 -0.2840 6821TIP3 H277038 9.087 4.370 2.344 0.8854 1.2437 0.4314 6822TIP3 OH277039 4.018 10.602 9.421 -0.3283 -0.5974 -0.4558 6822TIP3 H177040 3.959 10.643 9.359 -0.8214 -0.8888 -0.1855 6822TIP3 H277041 3.961 10.567 9.489 0.0355 -2.0788 -0.8749 6823TIP3 OH277042 8.836 5.862 0.526 0.3341 -0.1100 -0.0332 6823TIP3 H177043 8.903 5.815 0.575 0.6487 0.0153 -0.3393 6823TIP3 H277044 8.872 5.871 0.438 -0.3846 -0.6549 -0.3895 6824TIP3 OH277045 6.214 3.066 13.123 -0.2148 0.1441 -0.1604 6824TIP3 H177046 6.278 3.028 13.183 -1.0035 1.3404 1.5497 6824TIP3 H277047 6.156 2.994 13.101 2.0111 -1.1280 -2.2859 6825TIP3 OH277048 8.000 5.066 10.356 -0.1009 0.1496 0.5558 6825TIP3 H177049 7.943 5.036 10.426 -0.2826 0.1839 0.4238 6825TIP3 H277050 7.980 5.008 10.282 -0.9136 1.0009 0.0991 6826TIP3 OH277051 3.637 6.077 10.739 -0.1855 -0.3505 -0.3733 6826TIP3 H177052 3.619 6.148 10.678 -0.1163 -1.3490 -1.5952 6826TIP3 H277053 3.669 6.120 10.818 1.8576 0.8741 -1.7994 6827TIP3 OH277054 5.742 5.222 9.939 0.2327 -0.0213 0.0538 6827TIP3 H177055 5.647 5.219 9.944 0.1813 2.2237 1.2710 6827TIP3 H277056 5.771 5.223 10.030 1.5695 -2.2551 -0.2518 6828TIP3 OH277057 1.583 1.541 12.377 -0.0338 -0.3787 0.6599 6828TIP3 H177058 1.541 1.460 12.407 0.8651 -0.8668 0.6298 6828TIP3 H277059 1.674 1.516 12.360 -0.0250 0.3656 -0.4885 6829TIP3 OH277060 0.221 10.949 8.816 -0.0195 -0.2162 0.1788 6829TIP3 H177061 0.304 10.974 8.857 -0.2050 1.3247 -0.3171 6829TIP3 H277062 0.230 10.977 8.725 -0.2819 -2.0081 -0.4435 6830TIP3 OH277063 9.414 7.847 10.291 -0.0333 -0.0638 0.7333 6830TIP3 H177064 9.391 7.766 10.336 -0.8362 0.7275 1.8035 6830TIP3 H277065 9.332 7.895 10.283 0.4338 0.6704 0.1729 6831TIP3 OH277066 4.551 4.992 2.325 0.0791 0.6542 0.1214 6831TIP3 H177067 4.519 4.939 2.252 -0.2376 -0.0367 0.7582 6831TIP3 H277068 4.604 5.060 2.283 -0.2191 0.3528 -0.7631 6832TIP3 OH277069 0.230 1.984 0.262 -0.0302 0.4549 0.5213 6832TIP3 H177070 0.234 1.981 0.166 0.0848 0.5662 0.5228 6832TIP3 H277071 0.247 2.076 0.284 -1.3416 0.7092 0.5865 6833TIP3 OH277072 1.024 10.779 3.288 0.3952 0.5192 0.4636 6833TIP3 H177073 1.077 10.852 3.255 -0.0294 0.9741 0.7640 6833TIP3 H277074 1.071 10.748 3.365 1.7635 -0.9994 -0.9070 6834TIP3 OH277075 1.594 10.130 10.320 0.2470 0.3826 -0.3203 6834TIP3 H177076 1.554 10.043 10.323 1.2970 -0.0965 -0.0329 6834TIP3 H277077 1.605 10.148 10.227 -0.5550 0.4917 -0.4039 6835TIP3 OH277078 10.572 8.058 8.777 -0.1864 0.0185 0.7703 6835TIP3 H177079 10.577 8.027 8.686 -2.2058 -0.3240 0.7252 6835TIP3 H277080 10.591 8.152 8.771 -2.5415 0.5034 -0.4152 6836TIP3 OH277081 10.509 6.828 0.214 0.0954 -0.0167 0.3905 6836TIP3 H177082 10.563 6.765 0.167 -1.1435 -0.8192 -0.0060 6836TIP3 H277083 10.571 6.877 0.268 1.2384 -0.7230 -0.2395 6837TIP3 OH277084 2.352 1.098 8.614 0.2720 0.5708 0.2449 6837TIP3 H177085 2.317 1.050 8.538 0.8208 0.2642 0.1815 6837TIP3 H277086 2.390 1.031 8.669 -0.4132 0.7585 0.9627 6838TIP3 OH277087 1.576 6.413 1.388 -0.3350 0.1124 0.4273 6838TIP3 H177088 1.484 6.387 1.396 -1.1193 2.8578 1.4140 6838TIP3 H277089 1.620 6.368 1.461 -1.3346 0.4023 1.2380 6839TIP3 OH277090 2.683 1.144 3.776 0.6702 -0.2962 -0.5622 6839TIP3 H177091 2.726 1.065 3.744 -0.2519 -0.1979 -2.1542 6839TIP3 H277092 2.615 1.113 3.835 1.3737 -0.5773 0.1176 6840TIP3 OH277093 3.080 6.450 10.785 -0.4615 -0.2917 -0.1943 6840TIP3 H177094 3.138 6.439 10.710 -2.1094 0.1645 -1.5922 6840TIP3 H277095 3.136 6.436 10.861 0.8822 -2.7262 -1.5198 6841TIP3 OH277096 8.286 1.553 9.456 -0.2604 0.1172 0.3048 6841TIP3 H177097 8.377 1.528 9.474 -1.2408 -3.0843 1.5486 6841TIP3 H277098 8.249 1.574 9.542 -1.0798 -0.1130 0.0217 6842TIP3 OH277099 9.638 2.207 8.386 0.1432 -0.2000 0.0932 6842TIP3 H177100 9.698 2.281 8.373 -0.7765 0.2701 -1.7521 6842TIP3 H277101 9.628 2.169 8.299 -0.5047 -1.6501 0.7779 6843TIP3 OH277102 0.473 5.025 1.099 0.3763 -0.2775 0.0218 6843TIP3 H177103 0.541 5.052 1.161 0.1407 -0.5026 0.3803 6843TIP3 H277104 0.509 4.948 1.056 0.1702 -0.6626 0.5285 6844TIP3 OH277105 10.350 2.730 11.693 0.4279 -0.0212 0.3373 6844TIP3 H177106 10.298 2.742 11.613 1.8724 2.6369 -0.3250 6844TIP3 H277107 10.315 2.796 11.754 1.7220 0.4927 0.5551 6845TIP3 OH277108 0.592 2.353 8.646 0.0724 0.2306 0.3230 6845TIP3 H177109 0.657 2.314 8.704 -0.4077 -1.1052 0.0163 6845TIP3 H277110 0.636 2.427 8.605 0.7255 0.5912 1.6442 6846TIP3 OH277111 0.121 9.172 12.650 -0.6016 0.1872 0.2511 6846TIP3 H177112 0.202 9.127 12.625 -1.2058 -0.6308 -0.3050 6846TIP3 H277113 0.108 9.237 12.582 0.4752 1.5166 1.2581 6847TIP3 OH277114 0.858 1.262 11.258 -0.0093 0.4906 -0.6592 6847TIP3 H177115 0.826 1.172 11.262 -0.1531 0.5340 -0.7866 6847TIP3 H277116 0.895 1.270 11.170 -0.4884 0.7129 -0.8492 6848TIP3 OH277117 10.580 10.874 8.940 -0.4126 -0.2120 -0.3194 6848TIP3 H177118 10.568 10.779 8.948 -1.2365 -0.0074 1.2640 6848TIP3 H277119 10.491 10.909 8.938 -0.1145 0.5192 -1.2809 6849TIP3 OH277120 3.690 1.584 9.009 -0.0547 -0.4948 -0.1962 6849TIP3 H177121 3.737 1.668 9.006 0.3393 -0.7182 -2.4253 6849TIP3 H277122 3.672 1.570 9.102 -1.3711 2.7082 0.1745 6850TIP3 OH277123 7.837 0.530 11.288 -0.5480 -0.4746 -0.2886 6850TIP3 H177124 7.870 0.526 11.378 -1.6899 3.1041 0.4432 6850TIP3 H277125 7.747 0.498 11.294 -1.2730 1.5364 0.3254 6851TIP3 OH277126 1.957 0.426 12.063 -0.0895 0.3786 -0.0207 6851TIP3 H177127 1.889 0.493 12.067 0.3910 0.8874 -0.2625 6851TIP3 H277128 1.939 0.368 12.137 -1.8974 -0.5676 -1.1208 6852TIP3 OH277129 1.102 8.571 11.815 0.9282 0.1106 -0.7545 6852TIP3 H177130 1.089 8.597 11.724 -1.1886 -0.3526 -0.6478 6852TIP3 H277131 1.037 8.621 11.864 2.4518 0.8326 0.6429 6853TIP3 OH277132 0.630 5.623 0.653 0.9852 0.1848 -0.0663 6853TIP3 H177133 0.625 5.541 0.603 0.5651 -0.7555 1.4480 6853TIP3 H277134 0.676 5.683 0.595 1.8879 -1.3039 -0.9802 6854TIP3 OH277135 6.313 3.751 10.173 -0.8215 0.0390 0.0588 6854TIP3 H177136 6.269 3.787 10.096 -0.0099 -0.5922 -0.7348 6854TIP3 H277137 6.376 3.819 10.199 0.3841 -0.5610 -1.1534 6855TIP3 OH277138 4.452 6.744 9.946 0.1463 0.0159 -0.3422 6855TIP3 H177139 4.540 6.706 9.949 -0.4264 -1.3162 1.2461 6855TIP3 H277140 4.442 6.785 10.031 -0.9167 -0.2265 -0.3424 6856TIP3 OH277141 11.074 10.491 12.585 0.6067 -0.2353 -0.5193 6856TIP3 H177142 11.144 10.485 12.650 0.3188 0.5048 -0.1242 6856TIP3 H277143 11.101 10.561 12.527 1.0790 -1.2007 -1.4865 6857TIP3 OH277144 6.396 7.238 10.552 -0.0658 -0.1427 0.1822 6857TIP3 H177145 6.407 7.327 10.586 -1.3929 0.1460 -0.0804 6857TIP3 H277146 6.485 7.208 10.535 0.3739 1.6455 -1.0184 6858TIP3 OH277147 3.044 5.675 10.473 0.2074 0.1125 0.2496 6858TIP3 H177148 3.026 5.629 10.555 1.3523 -0.4077 0.2387 6858TIP3 H277149 3.138 5.693 10.476 0.6451 -1.4724 -1.6913 6859TIP3 OH277150 9.929 8.427 10.066 0.2320 0.0796 -0.5002 6859TIP3 H177151 9.972 8.435 9.982 -0.5206 2.7067 -0.7262 6859TIP3 H277152 9.903 8.517 10.089 0.1677 -0.5611 2.3969 6860TIP3 OH277153 0.781 7.600 13.203 0.2989 -0.3727 0.2556 6860TIP3 H177154 0.876 7.603 13.212 0.4779 -0.2271 -1.4353 6860TIP3 H277155 0.748 7.644 13.281 1.6850 1.8556 -0.3482 6861TIP3 OH277156 2.749 9.647 11.283 -0.3403 -0.4074 0.1552 6861TIP3 H177157 2.798 9.623 11.362 1.8295 0.1916 -0.9318 6861TIP3 H277158 2.794 9.603 11.212 -1.3181 0.3013 -0.9426 6862TIP3 OH277159 4.247 8.032 3.007 0.0835 -0.3550 0.1406 6862TIP3 H177160 4.161 7.989 3.004 -0.5471 0.7603 1.3608 6862TIP3 H277161 4.307 7.964 3.037 -0.3308 -1.1732 -0.8037 6863TIP3 OH277162 1.542 11.429 12.805 -0.2937 0.2965 0.2096 6863TIP3 H177163 1.463 11.474 12.776 0.2880 0.4666 -1.1867 6863TIP3 H277164 1.572 11.479 12.880 -1.2873 0.4655 0.5141 6864TIP3 OH277165 9.924 5.455 13.138 -0.1872 0.1118 -0.3997 6864TIP3 H177166 9.936 5.466 13.232 -1.1674 2.2429 -0.4621 6864TIP3 H277167 10.009 5.479 13.100 -0.2964 1.0010 -0.1168 6865TIP3 OH277168 0.806 8.186 11.019 0.2130 -0.0112 0.2110 6865TIP3 H177169 0.889 8.222 11.051 0.2284 -0.4884 0.7295 6865TIP3 H277170 0.746 8.261 11.018 0.4412 0.1780 0.5600 6866TIP3 OH277171 2.626 10.900 1.840 0.2049 0.2529 0.1677 6866TIP3 H177172 2.661 10.922 1.754 0.5570 1.1670 0.5354 6866TIP3 H277173 2.640 10.979 1.892 0.5826 -0.5118 1.2458 6867TIP3 OH277174 0.210 10.502 11.079 -0.3792 -0.4437 0.0009 6867TIP3 H177175 0.217 10.550 10.997 2.5474 -0.9603 -0.1588 6867TIP3 H277176 0.229 10.567 11.147 -0.4720 -0.5109 0.0922 6868TIP3 OH277177 2.017 5.293 11.294 0.3611 -0.3312 -0.1111 6868TIP3 H177178 1.953 5.285 11.224 -0.1277 1.2633 0.1140 6868TIP3 H277179 1.975 5.252 11.370 0.8248 -1.9053 -0.6641 6869TIP3 OH277180 2.440 0.729 11.395 -0.2938 0.1073 -0.4156 6869TIP3 H177181 2.401 0.705 11.479 1.9448 -1.0737 0.3665 6869TIP3 H277182 2.478 0.815 11.410 0.1292 -0.1149 -0.1890 6870TIP3 OH277183 10.455 10.088 9.750 -0.5488 -0.3436 0.1705 6870TIP3 H177184 10.504 10.074 9.669 -0.5400 -0.0752 0.1265 6870TIP3 H277185 10.369 10.050 9.733 -0.3026 -0.9606 0.3076 6871TIP3 OH277186 3.431 10.417 10.651 0.4911 -0.0630 -0.5500 6871TIP3 H177187 3.380 10.343 10.684 1.3594 -1.3896 -2.0190 6871TIP3 H277188 3.391 10.494 10.691 -2.5168 -1.0344 -1.3971 6872TIP3 OH277189 2.269 9.221 0.094 -0.2385 -0.1077 -0.7535 6872TIP3 H177190 2.345 9.165 0.112 -0.6030 -0.0918 0.9322 6872TIP3 H277191 2.300 9.309 0.113 0.1168 0.2360 -2.7258 6873TIP3 OH277192 7.823 10.590 12.583 -0.1522 -0.2766 -0.0170 6873TIP3 H177193 7.740 10.636 12.570 0.0512 0.8208 2.1182 6873TIP3 H277194 7.814 10.549 12.670 1.1933 -0.9337 -0.1650 6874TIP3 OH277195 1.536 6.704 10.456 0.3689 -0.9074 -0.2494 6874TIP3 H177196 1.525 6.791 10.416 -1.6878 -1.5806 -1.2655 6874TIP3 H277197 1.505 6.715 10.546 -0.4100 -0.7201 -0.5392 6875TIP3 OH277198 0.743 10.148 10.996 0.4123 1.0991 0.6811 6875TIP3 H177199 0.717 10.191 10.914 2.0067 -1.0556 -1.0809 6875TIP3 H277200 0.780 10.218 11.049 0.7479 2.3208 -1.0846 6876TIP3 OH277201 9.571 5.567 9.988 0.5237 0.3942 -0.0945 6876TIP3 H177202 9.650 5.514 10.000 -0.5173 -1.1051 0.4463 6876TIP3 H277203 9.544 5.591 10.076 0.3866 0.8958 -0.2727 6877TIP3 OH277204 6.640 7.937 12.873 0.1266 -0.0746 -0.0687 6877TIP3 H177205 6.655 8.003 12.807 2.7149 0.6862 1.1501 6877TIP3 H277206 6.619 7.858 12.824 0.5144 0.8085 -1.7200 6878TIP3 OH277207 0.491 10.684 8.400 -0.3247 0.7266 0.0949 6878TIP3 H177208 0.532 10.768 8.422 1.9177 -0.3766 0.4596 6878TIP3 H277209 0.398 10.703 8.396 0.0984 3.2019 0.2974 6879TIP3 OH277210 0.892 9.399 12.055 0.1288 -0.6989 -0.1247 6879TIP3 H177211 0.867 9.477 12.005 -0.8850 -1.3663 -0.6919 6879TIP3 H277212 0.962 9.359 12.004 2.7373 1.3282 1.6091 6880TIP3 OH277213 2.747 0.480 9.629 0.1418 -0.0705 -0.7111 6880TIP3 H177214 2.678 0.477 9.564 -0.1284 -1.3852 -0.4009 6880TIP3 H277215 2.827 0.457 9.581 0.1683 0.2622 -0.8289 6881TIP3 OH277216 5.964 1.893 12.334 -0.0324 0.1696 -0.1937 6881TIP3 H177217 6.024 1.834 12.287 -0.0613 0.2634 -0.3490 6881TIP3 H277218 5.924 1.837 12.401 -0.2642 -0.0576 -0.5161 6882TIP3 OH277219 10.906 5.990 12.745 -0.6184 0.1234 0.6429 6882TIP3 H177220 10.872 6.079 12.757 -0.8953 0.2161 -0.6651 6882TIP3 H277221 10.990 6.001 12.702 -0.9494 -0.2544 -0.1287 6883TIP3 OH277222 8.318 5.832 9.100 0.2736 0.2760 -0.1139 6883TIP3 H177223 8.255 5.812 9.170 0.0354 -0.3604 -0.5118 6883TIP3 H277224 8.374 5.755 9.095 0.3190 0.3416 -0.5987 6884TIP3 OH277225 10.272 10.487 10.531 0.1144 0.2430 -0.2517 6884TIP3 H177226 10.195 10.445 10.571 0.6582 -0.9455 -0.4163 6884TIP3 H277227 10.256 10.483 10.437 -0.1517 1.0663 -0.2523 6885TIP3 OH277228 7.917 10.996 10.838 0.4842 -0.2277 -0.4213 6885TIP3 H177229 7.879 10.996 10.926 -2.4523 -0.1916 -1.5784 6885TIP3 H277230 7.901 10.907 10.806 0.7200 0.0155 -1.2145 6886TIP3 OH277231 2.200 10.905 12.621 0.2510 -0.1028 0.1093 6886TIP3 H177232 2.175 10.997 12.616 -1.1632 -0.4311 0.4778 6886TIP3 H277233 2.231 10.884 12.533 1.7879 1.0087 0.3408 6887TIP3 OH277234 11.505 0.690 10.437 -0.4136 0.3611 -0.4166 6887TIP3 H177235 11.544 0.610 10.471 0.5115 0.6307 -0.8125 6887TIP3 H277236 11.572 0.757 10.449 -0.4995 0.7097 -1.6654 6888TIP3 OH277237 3.030 10.955 9.654 0.4632 0.1372 -0.1395 6888TIP3 H177238 3.098 10.974 9.719 0.9294 1.7970 -1.0517 6888TIP3 H277239 3.043 10.863 9.632 1.9716 0.2301 0.2510 6889TIP3 OH277240 2.731 8.755 10.101 0.7912 0.7173 0.4072 6889TIP3 H177241 2.705 8.809 10.026 1.6246 -0.2711 -0.6280 6889TIP3 H277242 2.821 8.729 10.082 1.1646 0.7624 1.9607 6890TIP3 OH277243 5.513 11.246 0.398 -0.5633 -0.7379 -0.1922 6890TIP3 H177244 5.506 11.186 0.323 -0.5887 -1.6570 0.5308 6890TIP3 H277245 5.423 11.270 0.418 -0.5794 -0.7532 -0.2462 6891TIP3 OH277246 10.997 9.356 0.159 0.3654 -0.5046 -1.0093 6891TIP3 H177247 10.991 9.321 0.248 2.8150 2.1300 0.3603 6891TIP3 H277248 10.911 9.394 0.142 -0.4352 -1.8667 -0.2267 6892TIP3 OH277249 11.599 0.818 8.794 -0.0393 -0.2514 0.1588 6892TIP3 H177250 11.538 0.851 8.728 0.0950 0.3671 0.3396 6892TIP3 H277251 11.684 0.852 8.768 0.3212 -1.4400 -0.3159 6893TIP3 OH277252 10.911 0.597 8.512 -0.5639 -0.5636 -0.8193 6893TIP3 H177253 10.974 0.668 8.497 -1.8023 0.6741 -0.4038 6893TIP3 H277254 10.960 0.531 8.561 -0.1453 1.3544 1.5491 6894TIP3 OH277255 2.004 10.375 9.257 -0.0183 -0.2047 0.0261 6894TIP3 H177256 1.956 10.373 9.174 -1.3136 -1.4814 0.7684 6894TIP3 H277257 2.020 10.468 9.274 -1.9897 0.2385 -0.3916 6895TIP3 OH277258 1.023 10.575 0.773 0.0568 0.5938 -0.0155 6895TIP3 H177259 1.098 10.620 0.811 0.9091 1.0530 -2.0951 6895TIP3 H277260 0.977 10.642 0.723 -0.5183 -0.1411 -0.4928 6896TIP3 OH277261 9.881 11.114 11.283 0.4828 0.3432 -0.1578 6896TIP3 H177262 9.828 11.067 11.347 3.5591 -2.5478 0.5238 6896TIP3 H277263 9.869 11.207 11.306 0.1902 -0.4616 3.6624 6897TIP3 OH277264 3.668 6.575 9.658 0.4503 0.2820 0.5964 6897TIP3 H177265 3.697 6.665 9.672 -0.7590 0.8087 -0.1532 6897TIP3 H277266 3.598 6.562 9.722 0.1524 0.1039 0.2380 6898TIP3 OH277267 0.830 9.617 10.513 -0.7328 0.1912 -0.1956 6898TIP3 H177268 0.810 9.655 10.427 1.3357 -0.8914 -1.2319 6898TIP3 H277269 0.903 9.670 10.546 -0.9412 0.0486 0.5162 6899TIP3 OH277270 10.451 0.049 8.849 -0.1123 0.5971 -0.1107 6899TIP3 H177271 10.379 0.082 8.795 -0.7606 0.7896 0.8441 6899TIP3 H277272 10.486 -0.025 8.800 0.1322 1.5306 -1.3923 6900TIP3 OH277273 7.177 9.556 12.773 -0.8044 0.4913 -0.0958 6900TIP3 H177274 7.221 9.489 12.825 -0.7509 -0.3249 -1.1550 6900TIP3 H277275 7.090 9.520 12.756 -0.4031 0.1510 -1.6203 6901TIP3 OH277276 3.688 9.009 12.956 0.2831 -0.5443 0.4209 6901TIP3 H177277 3.742 8.958 13.017 0.3021 -0.9726 0.0454 6901TIP3 H277278 3.748 9.032 12.885 0.4772 0.6477 0.9398 6902TIP3 OH277279 1.592 5.154 10.061 -0.3886 -0.1094 -0.8574 6902TIP3 H177280 1.522 5.095 10.034 -1.4905 1.1347 -0.7859 6902TIP3 H277281 1.600 5.218 9.990 0.3686 0.0398 -0.6552 6903TIP3 OH277282 5.419 2.110 12.722 -0.3812 0.1631 0.2520 6903TIP3 H177283 5.486 2.097 12.789 1.0604 0.2183 -1.1219 6903TIP3 H277284 5.467 2.139 12.645 -1.8478 -0.9998 -1.1676 6904TIP3 OH277285 4.037 8.023 3.733 -0.6016 -0.0586 0.2811 6904TIP3 H177286 4.113 7.971 3.760 -0.8838 0.7417 2.9192 6904TIP3 H277287 3.962 7.966 3.750 -0.6901 -0.3140 -0.9167 6905TIP3 OH277288 0.067 6.953 8.973 -0.0768 0.5983 0.0449 6905TIP3 H177289 -0.006 6.892 8.988 -0.2188 0.5224 -0.8570 6905TIP3 H277290 0.095 6.979 9.060 -0.7853 0.1470 0.4206 6906TIP3 OH277291 11.222 6.570 10.176 0.0510 0.1640 0.0354 6906TIP3 H177292 11.204 6.480 10.205 -2.1987 -0.0526 -1.7603 6906TIP3 H277293 11.139 6.616 10.189 0.6772 1.5414 -0.6813 6907TIP3 OH277294 2.543 5.319 9.841 -0.2210 -0.4799 0.1558 6907TIP3 H177295 2.594 5.348 9.916 -1.2401 0.3162 0.5616 6907TIP3 H277296 2.569 5.378 9.770 0.4347 -0.9690 -0.0242 6908TIP3 OH277297 8.957 10.803 8.760 -0.0591 -0.4565 0.6190 6908TIP3 H177298 8.935 10.830 8.849 1.2164 1.2162 0.4604 6908TIP3 H277299 9.047 10.771 8.766 0.8552 1.7212 -0.3985 6909TIP3 OH277300 5.481 1.015 9.477 0.0842 -0.2138 -0.2199 6909TIP3 H177301 5.403 0.967 9.451 0.1618 -0.2708 -0.3513 6909TIP3 H277302 5.449 1.104 9.496 -0.2951 -0.6800 1.4638 6910TIP3 OH277303 10.993 11.157 2.554 -0.5477 0.1573 0.0959 6910TIP3 H177304 10.916 11.123 2.599 -0.8627 -0.9596 -1.2108 6910TIP3 H277305 10.970 11.152 2.461 0.9406 0.2139 -0.2956 6911TIP3 OH277306 8.638 8.955 10.170 0.5706 0.1185 0.2072 6911TIP3 H177307 8.712 9.014 10.187 -0.7449 2.2555 -1.1173 6911TIP3 H277308 8.655 8.920 10.083 0.4430 -0.0731 0.2584 6912TIP3 OH277309 3.495 0.061 10.397 -0.2073 0.3911 0.2996 6912TIP3 H177310 3.481 0.084 10.305 0.6940 -0.7877 -0.1633 6912TIP3 H277311 3.590 0.057 10.406 -0.2859 -1.3232 0.7807 6913TIP3 OH277312 0.956 0.794 12.535 0.1216 0.3182 -0.7848 6913TIP3 H177313 0.988 0.704 12.529 0.2798 0.2880 0.3734 6913TIP3 H277314 0.975 0.820 12.625 2.1061 2.2682 -1.6656 6914TIP3 OH277315 3.840 2.560 8.862 0.0504 0.2859 0.1085 6914TIP3 H177316 3.876 2.646 8.843 -0.8290 0.5644 -0.3652 6914TIP3 H277317 3.779 2.575 8.934 0.2708 -0.0300 0.3608 6915TIP3 OH277318 6.919 0.275 2.670 0.8241 0.0133 -0.4293 6915TIP3 H177319 6.842 0.230 2.705 2.7808 -1.8310 1.8194 6915TIP3 H277320 6.993 0.225 2.703 3.0322 1.2026 -3.2190 6916TIP3 OH277321 5.485 1.309 13.302 0.0118 -0.1795 0.2711 6916TIP3 H177322 5.475 1.402 13.319 0.8066 0.2232 -1.2734 6916TIP3 H277323 5.396 1.275 13.296 -0.3092 0.7894 -0.6566 6917TIP3 OH277324 3.903 0.637 10.542 0.5857 0.7820 0.2780 6917TIP3 H177325 3.907 0.652 10.636 0.3268 -0.2377 0.4597 6917TIP3 H277326 3.992 0.612 10.518 0.0593 -1.7980 0.7761 6918TIP3 OH277327 7.320 10.426 11.579 0.2262 0.3627 0.0285 6918TIP3 H177328 7.293 10.517 11.585 4.2978 1.8642 -1.2251 6918TIP3 H277329 7.355 10.405 11.665 -0.1630 0.1797 0.1430 6919TIP3 OH277330 1.336 11.301 9.027 0.9750 -0.3839 0.0311 6919TIP3 H177331 1.364 11.276 9.115 -0.1782 0.7511 0.7603 6919TIP3 H277332 1.367 11.230 8.971 -0.1760 -2.2767 1.6496 6920TIP3 OH277333 3.849 1.416 9.661 0.0165 0.4525 0.0820 6920TIP3 H177334 3.811 1.368 9.587 0.3819 -0.8207 0.6843 6920TIP3 H277335 3.792 1.395 9.735 0.3149 0.7770 0.4052 6921TIP3 OH277336 2.253 0.401 12.442 -0.9421 0.2312 -0.4330 6921TIP3 H177337 2.170 0.367 12.409 0.4483 -2.2597 -1.6745 6921TIP3 H277338 2.267 0.354 12.524 -1.1579 1.3133 0.2366 6922TIP3 OH277339 0.238 3.648 10.558 1.0448 -0.1715 -0.4068 6922TIP3 H177340 0.258 3.701 10.636 -0.5232 0.8030 -0.6139 6922TIP3 H277341 0.260 3.559 10.584 -0.4605 -0.0524 1.5970 6923TIP3 OH277342 10.826 7.100 9.407 0.1067 0.1038 -0.2626 6923TIP3 H177343 10.863 7.100 9.496 -0.7496 2.7806 0.1909 6923TIP3 H277344 10.892 7.145 9.354 0.6743 -1.6058 -1.0685 6924TIP3 OH277345 2.688 0.834 10.015 0.1953 0.0324 0.3969 6924TIP3 H177346 2.607 0.797 10.051 0.2286 0.5043 0.9680 6924TIP3 H277347 2.721 0.766 9.957 0.3092 -0.8904 1.5089 6925TIP3 OH277348 9.594 6.196 10.984 0.3563 0.1472 -0.6977 6925TIP3 H177349 9.635 6.282 10.971 -0.6946 0.5083 -1.8175 6925TIP3 H277350 9.505 6.217 11.012 -0.4692 -0.5033 -2.6559 6926TIP3 OH277351 5.099 9.149 9.894 0.0769 -0.1199 -0.4429 6926TIP3 H177352 5.173 9.163 9.836 1.0075 -1.3398 0.3943 6926TIP3 H277353 5.104 9.056 9.918 0.7449 0.6218 2.8635 6927TIP3 OH277354 10.750 10.096 10.762 -0.2164 -0.3956 -0.2960 6927TIP3 H177355 10.740 10.057 10.849 -0.9479 1.8155 0.6845 6927TIP3 H277356 10.668 10.143 10.747 -0.5661 -1.6118 -2.7187 6928TIP3 OH277357 3.961 9.982 13.181 -0.0350 -1.0122 -0.6025 6928TIP3 H177358 3.917 10.021 13.105 0.0337 -0.0731 -0.1822 6928TIP3 H277359 3.968 9.889 13.161 -0.9211 -0.9359 -1.3072 6929TIP3 OH277360 0.962 11.494 10.312 0.1618 -0.1296 -0.6020 6929TIP3 H177361 1.052 11.499 10.279 -0.1083 0.6908 -1.2234 6929TIP3 H277362 0.971 11.446 10.395 1.1262 -0.3533 -0.8158 6930TIP3 OH277363 3.646 2.476 11.184 0.0455 -0.5007 0.6011 6930TIP3 H177364 3.617 2.463 11.274 1.6292 3.3117 1.8189 6930TIP3 H277365 3.741 2.473 11.188 0.1910 1.3867 -0.6037 6931TIP3 OH277366 2.761 8.967 11.616 0.2257 -0.0786 -0.4291 6931TIP3 H177367 2.666 8.978 11.615 0.0092 -0.8436 2.2707 6931TIP3 H277368 2.796 9.054 11.599 -1.0691 0.8971 1.5194 6932TIP3 OH277369 11.190 7.896 12.131 -0.4551 0.3441 0.1908 6932TIP3 H177370 11.122 7.938 12.183 -1.4453 -1.4791 0.4768 6932TIP3 H277371 11.178 7.931 12.043 0.8725 3.0291 0.9764 6933TIP3 OH277372 2.353 7.319 8.546 -0.1838 -0.0820 -0.2071 6933TIP3 H177373 2.327 7.334 8.455 0.4821 -0.0294 -0.3900 6933TIP3 H277374 2.441 7.355 8.553 -0.4570 0.4514 0.6208 6934TIP3 OH277375 8.879 9.847 10.902 0.5635 0.1856 0.2446 6934TIP3 H177376 8.797 9.876 10.862 -0.2153 -1.3207 0.6657 6934TIP3 H277377 8.923 9.797 10.834 -1.2072 -3.2062 1.3716 6935TIP3 OH277378 9.778 3.064 11.170 0.1903 0.2725 0.5976 6935TIP3 H177379 9.837 3.070 11.095 1.4235 2.3082 1.6510 6935TIP3 H277380 9.772 3.153 11.204 -3.1709 0.0766 0.8650 6936TIP3 OH277381 10.840 1.180 11.028 0.0321 0.3770 -0.3236 6936TIP3 H177382 10.842 1.085 11.040 -0.8290 0.3576 -0.2369 6936TIP3 H277383 10.920 1.212 11.069 0.6221 -0.3683 -0.8691 6937TIP3 OH277384 2.457 0.851 12.953 -0.2069 0.2753 0.0558 6937TIP3 H177385 2.521 0.909 12.911 -2.0623 2.8607 0.5698 6937TIP3 H277386 2.507 0.805 13.020 1.2345 1.7471 0.0413 6938TIP3 OH277387 5.284 7.241 11.361 0.0440 -0.1258 -0.2132 6938TIP3 H177388 5.258 7.322 11.317 -0.2320 0.3304 0.7518 6938TIP3 H277389 5.257 7.253 11.452 0.7553 -0.9672 0.1319 6939TIP3 OH277390 2.370 3.987 11.938 -0.1027 0.1013 -0.2505 6939TIP3 H177391 2.433 4.016 11.871 2.3433 -2.0893 0.9005 6939TIP3 H277392 2.358 3.894 11.920 -2.2649 0.2530 0.2248 6940TIP3 OH277393 5.563 3.473 12.749 0.0935 1.3009 0.5475 6940TIP3 H177394 5.596 3.563 12.754 2.1739 0.6099 0.3601 6940TIP3 H277395 5.577 3.448 12.658 -1.0741 0.9703 0.4423 6941TIP3 OH277396 10.051 10.952 12.899 0.0204 0.2089 -0.5200 6941TIP3 H177397 10.030 10.871 12.946 1.5193 -0.3903 -0.8026 6941TIP3 H277398 10.126 10.928 12.844 0.3729 1.7507 -0.7445 6942TIP3 OH277399 4.544 2.611 13.217 0.0919 0.7754 -0.3334 6942TIP3 H177400 4.626 2.601 13.266 -0.1644 -0.7065 -0.1595 6942TIP3 H277401 4.562 2.569 13.133 -0.4431 0.5866 -0.3542 6943TIP3 OH277402 7.272 11.089 10.603 0.3334 0.0302 0.0845 6943TIP3 H177403 7.356 11.043 10.606 0.8593 0.9406 -0.3842 6943TIP3 H277404 7.295 11.181 10.592 -0.7208 0.3430 0.3450 6944TIP3 OH277405 0.933 0.596 9.630 0.0023 0.4402 0.1475 6944TIP3 H177406 0.954 0.561 9.716 -0.9854 -0.6074 -0.0123 6944TIP3 H277407 0.837 0.598 9.628 0.0144 0.5478 -0.8797 6945TIP3 OH277408 9.158 5.900 12.316 0.3394 0.6433 0.5017 6945TIP3 H177409 9.081 5.848 12.296 0.6941 -1.1415 3.1442 6945TIP3 H277410 9.128 5.991 12.317 -0.8622 0.3279 -1.8865 6946TIP3 OH277411 1.414 0.382 1.499 0.3163 0.2457 -0.1162 6946TIP3 H177412 1.335 0.351 1.544 -2.3456 4.4155 -1.3725 6946TIP3 H277413 1.471 0.305 1.496 -3.7119 -3.1648 0.6963 6947TIP3 OH277414 9.016 7.593 9.430 -0.0387 -0.2875 -0.4280 6947TIP3 H177415 9.080 7.544 9.483 0.5984 0.5477 -0.4069 6947TIP3 H277416 8.948 7.618 9.491 0.9983 1.2146 0.1723 6948TIP3 OH277417 2.391 1.034 11.921 0.2353 0.0138 -0.5660 6948TIP3 H177418 2.474 1.078 11.941 0.7871 -0.9512 -0.6610 6948TIP3 H277419 2.401 1.004 11.831 -0.7352 1.0006 -1.0297 6949TIP3 OH277420 10.737 0.145 0.177 0.2452 -0.8692 0.7919 6949TIP3 H177421 10.642 0.135 0.163 0.5995 -0.7948 -2.6266 6949TIP3 H277422 10.763 0.066 0.224 -1.1360 -2.3386 -0.7521 6950TIP3 OH277423 0.420 8.454 11.906 0.2421 0.4750 -0.0380 6950TIP3 H177424 0.381 8.377 11.863 -1.0185 0.6461 0.7253 6950TIP3 H277425 0.394 8.445 11.997 0.9749 1.2729 0.2565 6951TIP3 OH277426 6.441 0.831 11.499 1.0958 -0.1051 -0.1924 6951TIP3 H177427 6.381 0.905 11.493 0.1223 -0.5422 2.5240 6951TIP3 H277428 6.405 0.765 11.441 -1.6440 -0.6555 1.9500 6952TIP3 OH277429 0.007 5.222 11.145 0.1950 -0.1216 -0.3860 6952TIP3 H177430 0.100 5.217 11.122 0.4352 -0.7414 0.6548 6952TIP3 H277431 -0.000 5.174 11.228 -0.8186 1.0257 0.2299 6953TIP3 OH277432 7.163 5.024 11.402 0.1197 -0.1083 -0.3887 6953TIP3 H177433 7.159 5.105 11.351 -1.5514 0.7250 0.9375 6953TIP3 H277434 7.206 5.050 11.484 1.4698 -1.0817 -0.7558 6954TIP3 OH277435 10.968 1.447 11.764 -0.0474 0.3548 0.0998 6954TIP3 H177436 10.908 1.372 11.762 -0.6035 0.7780 0.6931 6954TIP3 H277437 10.912 1.523 11.753 0.7792 0.6122 -3.2754 6955TIP3 OH277438 1.303 1.933 0.124 -0.4601 -1.0015 -0.2719 6955TIP3 H177439 1.324 2.019 0.160 2.3467 -1.1906 -1.1854 6955TIP3 H277440 1.311 1.873 0.199 1.4059 -0.8942 -0.3373 6956TIP3 OH277441 2.197 6.090 12.102 0.1620 -0.3521 -0.3361 6956TIP3 H177442 2.161 6.169 12.061 0.4351 0.1799 0.4310 6956TIP3 H277443 2.171 6.019 12.043 -0.4904 0.2466 -0.7938 6957TIP3 OH277444 10.824 5.322 10.397 -0.2864 -0.6439 -0.1731 6957TIP3 H177445 10.905 5.310 10.446 1.1304 -0.2113 -2.3019 6957TIP3 H277446 10.851 5.353 10.311 -2.7369 -0.2509 -0.8957 6958TIP3 OH277447 0.678 7.835 12.697 -0.1473 -0.7869 0.0694 6958TIP3 H177448 0.676 7.809 12.605 -0.0340 0.1638 -0.2156 6958TIP3 H277449 0.587 7.849 12.721 -0.1494 -0.6946 0.0051 6959TIP3 OH277450 1.268 8.378 9.352 0.4500 0.7266 -0.0477 6959TIP3 H177451 1.291 8.311 9.288 -1.9719 -0.2548 0.0125 6959TIP3 H277452 1.263 8.459 9.302 0.0343 0.2334 -0.8075 6960TIP3 OH277453 0.200 3.955 9.967 0.0708 0.3967 0.2964 6960TIP3 H177454 0.165 3.949 10.056 0.2333 0.7754 0.3884 6960TIP3 H277455 0.246 3.871 9.954 0.6858 0.6328 0.8477 6961TIP3 OH277456 9.828 9.697 10.960 -0.4309 0.4801 0.1867 6961TIP3 H177457 9.922 9.682 10.961 0.0174 2.8654 0.0113 6961TIP3 H277458 9.808 9.728 11.048 -0.5917 2.1967 -0.4213 6962TIP3 OH277459 10.831 4.240 8.290 0.1082 0.2856 -0.1165 6962TIP3 H177460 10.897 4.299 8.253 0.8388 0.4720 1.4041 6962TIP3 H277461 10.870 4.208 8.371 -0.6550 -1.5882 -0.4270 6963TIP3 OH277462 10.589 0.621 8.687 -0.5472 -0.0499 -0.5653 6963TIP3 H177463 10.530 0.696 8.697 -2.5796 -1.2460 -2.5504 6963TIP3 H277464 10.650 0.629 8.760 -2.4022 1.9680 0.9157 6964TIP3 OH277465 4.199 7.370 1.365 0.4541 0.1451 0.0857 6964TIP3 H177466 4.173 7.339 1.452 0.5060 -2.6088 -0.7652 6964TIP3 H277467 4.131 7.335 1.307 1.2427 0.6134 -1.1484 6965TIP3 OH277468 3.486 10.227 13.270 -0.1251 0.4959 0.1209 6965TIP3 H177469 3.577 10.198 13.262 -0.5595 -0.3738 -3.0174 6965TIP3 H277470 3.465 10.214 13.363 2.3516 -1.1283 0.5663 6966TIP3 OH277471 6.488 4.674 11.438 0.1247 0.7352 0.1120 6966TIP3 H177472 6.490 4.680 11.533 -3.4102 -0.9226 0.4613 6966TIP3 H277473 6.457 4.759 11.409 0.0490 0.8609 0.5544 6967TIP3 OH277474 10.725 10.707 12.251 0.6968 -0.1566 0.0749 6967TIP3 H177475 10.747 10.798 12.230 -1.3959 0.1995 -0.8244 6967TIP3 H277476 10.725 10.704 12.346 -1.4721 1.4521 0.2030 6968TIP3 OH277477 11.369 8.138 8.614 -0.1468 0.5674 0.3581 6968TIP3 H177478 11.372 8.061 8.558 -0.7439 -0.0225 1.1153 6968TIP3 H277479 11.412 8.111 8.695 -1.3144 0.6730 1.0338 6969TIP3 OH277480 1.478 11.535 11.474 0.3288 0.0727 0.2567 6969TIP3 H177481 1.483 11.552 11.380 -0.5784 -0.9636 0.0023 6969TIP3 H277482 1.509 11.616 11.515 3.6339 -0.4359 -0.9252 6970TIP3 OH277483 1.298 8.484 8.670 0.3454 0.2783 -0.1384 6970TIP3 H177484 1.263 8.563 8.628 0.5623 -0.4337 -1.7136 6970TIP3 H277485 1.356 8.446 8.605 1.3735 -0.4361 1.1385 6971TIP3 OH277486 10.635 11.249 12.644 -0.1772 -0.0552 -0.1022 6971TIP3 H177487 10.714 11.303 12.652 -1.8785 2.3912 1.9879 6971TIP3 H277488 10.578 11.299 12.585 -0.4797 -1.4532 -1.0574 6972TIP3 OH277489 9.782 6.119 11.814 0.5229 0.0766 0.1487 6972TIP3 H177490 9.774 6.036 11.861 2.2424 -0.8730 -1.1177 6972TIP3 H277491 9.701 6.166 11.835 -1.0910 -2.4102 -0.0102 6973TIP3 OH277492 3.608 9.166 10.017 0.0169 -0.1322 0.0351 6973TIP3 H177493 3.567 9.115 10.086 1.1206 0.9263 1.5373 6973TIP3 H277494 3.668 9.105 9.974 -0.2505 -0.6447 0.3903 6974TIP3 OH277495 4.453 2.283 12.733 0.7318 -0.1330 -0.6509 6974TIP3 H177496 4.399 2.258 12.808 0.4571 -1.8450 -1.3825 6974TIP3 H277497 4.404 2.353 12.691 0.1740 -0.1593 -0.0666 6975TIP3 OH277498 1.506 -0.008 8.770 -0.1221 -0.3553 -0.0337 6975TIP3 H177499 1.446 0.012 8.842 0.4756 0.4017 0.2752 6975TIP3 H277500 1.593 0.008 8.807 0.2635 -1.2402 -0.5354 6976TIP3 OH277501 9.990 1.721 11.066 -0.2047 0.3642 -0.1735 6976TIP3 H177502 9.984 1.814 11.085 -1.9728 0.5571 -1.3473 6976TIP3 H277503 9.970 1.714 10.972 -2.0730 -1.3013 0.2630 6977TIP3 OH277504 10.174 10.456 9.332 0.1303 0.0442 0.6768 6977TIP3 H177505 10.080 10.447 9.314 0.5495 0.4093 -2.3294 6977TIP3 H277506 10.182 10.541 9.376 -0.9121 0.4125 0.2014 6978TIP3 OH277507 11.469 7.879 0.262 -0.5435 0.0435 -0.1315 6978TIP3 H177508 11.419 7.802 0.233 0.9823 -1.5109 1.1842 6978TIP3 H277509 11.484 7.929 0.182 -2.5629 -0.3819 -0.8452 6979TIP3 OH277510 5.500 0.496 10.069 0.0002 0.2153 -0.4607 6979TIP3 H177511 5.455 0.569 10.111 0.8733 0.2296 0.4938 6979TIP3 H277512 5.561 0.537 10.008 1.4039 0.3953 0.9790 6980TIP3 OH277513 2.220 7.918 9.712 0.1792 0.2307 0.1434 6980TIP3 H177514 2.222 7.978 9.637 -0.4655 -0.3689 -0.3702 6980TIP3 H277515 2.304 7.932 9.756 -0.2240 1.9664 0.4157 6981TIP3 OH277516 10.163 4.681 11.167 0.4824 0.3244 0.0686 6981TIP3 H177517 10.186 4.716 11.081 1.0388 -1.1387 -0.4236 6981TIP3 H277518 10.216 4.730 11.229 -0.7470 2.1715 -0.2838 6982TIP3 OH277519 10.569 8.945 11.514 -0.5020 -0.0843 -0.1309 6982TIP3 H177520 10.650 8.934 11.465 0.7003 -0.2349 1.7610 6982TIP3 H277521 10.563 9.039 11.531 -1.1644 0.0285 -0.9339 6983TIP3 OH277522 10.347 10.125 11.542 -0.2007 0.1237 0.2627 6983TIP3 H177523 10.271 10.078 11.507 0.6557 0.1434 -1.7274 6983TIP3 H277524 10.316 10.214 11.557 -1.7707 -0.8363 3.8021 6984TIP3 OH277525 11.561 1.544 9.309 -0.8937 0.0345 0.0008 6984TIP3 H177526 11.617 1.547 9.231 0.7597 -0.0342 1.1363 6984TIP3 H277527 11.567 1.453 9.339 0.1963 0.5360 1.3828 6985TIP3 OH277528 7.917 10.936 7.794 -0.0179 -0.6132 -0.5316 6985TIP3 H177529 8.009 10.916 7.776 0.2773 0.3963 -0.1844 6985TIP3 H277530 7.896 10.882 7.870 1.0209 0.9483 0.9421 6986TIP3 OH277531 4.804 2.370 1.772 -0.5719 -0.0410 -0.3692 6986TIP3 H177532 4.854 2.325 1.841 -1.4728 0.1870 0.4624 6986TIP3 H277533 4.863 2.372 1.697 0.5818 0.0019 0.5067 6987TIP3 OH277534 3.640 0.297 11.922 -0.4780 0.1027 -0.2528 6987TIP3 H177535 3.673 0.280 12.010 0.4091 1.1825 -0.3567 6987TIP3 H277536 3.615 0.389 11.923 2.5667 1.0880 -1.9894 6988TIP3 OH277537 10.596 9.051 10.045 0.6188 -0.1585 -0.4425 6988TIP3 H177538 10.652 9.092 9.978 1.1795 1.0447 0.7106 6988TIP3 H277539 10.509 9.087 10.029 0.7432 0.0935 -0.5631 6989TIP3 OH277540 0.914 8.737 3.829 -0.2662 -0.9944 -0.2714 6989TIP3 H177541 1.007 8.723 3.849 0.0042 2.2005 1.3991 6989TIP3 H277542 0.914 8.804 3.761 -1.2984 -0.0744 0.5907 6990TIP3 OH277543 9.923 5.143 11.818 -0.0650 -0.3366 -0.1664 6990TIP3 H177544 9.934 5.197 11.896 0.4470 -2.5843 1.4318 6990TIP3 H277545 9.830 5.150 11.797 -0.4420 -0.5242 1.3310 6991TIP3 OH277546 9.210 11.450 11.092 -0.2006 0.4356 0.9570 6991TIP3 H177547 9.185 11.378 11.034 -0.0013 0.0527 1.3422 6991TIP3 H277548 9.183 11.421 11.179 -0.9519 1.2237 0.9956 6992TIP3 OH277549 10.515 8.387 9.414 -0.0550 0.6379 0.3938 6992TIP3 H177550 10.547 8.476 9.406 0.4817 0.4835 0.7837 6992TIP3 H277551 10.594 8.334 9.424 -0.4083 0.2075 0.9391 6993TIP3 OH277552 0.319 9.659 9.442 0.3915 0.1003 -0.6176 6993TIP3 H177553 0.370 9.729 9.482 1.3447 -1.6375 1.4149 6993TIP3 H277554 0.229 9.690 9.443 0.4021 0.3448 2.6633 6994TIP3 OH277555 0.859 8.435 12.784 0.3935 0.5451 -0.2236 6994TIP3 H177556 0.812 8.355 12.763 0.9177 0.5005 -1.3448 6994TIP3 H277557 0.910 8.414 12.862 1.9311 -0.8478 -1.5110 6995TIP3 OH277558 7.938 1.233 12.603 0.6383 0.0297 0.3707 6995TIP3 H177559 7.864 1.188 12.562 2.1033 -0.5311 -1.8483 6995TIP3 H277560 7.898 1.309 12.646 -1.1975 0.0036 -1.1398 6996TIP3 OH277561 0.820 8.148 11.771 0.0805 -0.3118 -0.1501 6996TIP3 H177562 0.883 8.191 11.829 -1.1694 0.2190 0.8691 6996TIP3 H277563 0.861 8.065 11.747 1.8323 0.6903 -0.8062 6997TIP3 OH277564 1.736 9.274 11.735 -0.0206 0.0366 0.0948 6997TIP3 H177565 1.721 9.185 11.702 0.6278 -0.6883 1.6595 6997TIP3 H277566 1.756 9.262 11.827 1.5495 1.7062 0.0190 6998TIP3 OH277567 4.597 4.701 11.037 0.6511 0.0973 -0.1848 6998TIP3 H177568 4.655 4.769 11.072 1.1019 -0.4240 0.0829 6998TIP3 H277569 4.510 4.726 11.068 0.8478 0.4168 0.1219 6999TIP3 OH277570 10.384 11.172 2.212 -0.0212 -0.1062 -0.0570 6999TIP3 H177571 10.392 11.141 2.122 0.2951 0.2343 -0.1486 6999TIP3 H277572 10.290 11.184 2.225 -0.1080 -0.6658 -0.1672 7000TIP3 OH277573 5.354 11.112 12.231 -0.5810 -0.1323 0.2694 7000TIP3 H177574 5.359 11.180 12.164 0.8068 -2.3674 -2.0709 7000TIP3 H277575 5.265 11.079 12.226 -0.5807 -0.0641 -0.2756 7001TIP3 OH277576 0.190 8.187 9.152 0.1803 -0.2658 0.6161 7001TIP3 H177577 0.163 8.278 9.154 0.1296 -0.2217 -0.9054 7001TIP3 H277578 0.279 8.189 9.115 -0.0339 -0.8662 0.0488 7002TIP3 OH277579 2.764 10.777 11.400 0.2009 -0.0668 0.0827 7002TIP3 H177580 2.686 10.797 11.451 0.4969 0.2527 0.4199 7002TIP3 H277581 2.733 10.719 11.331 -0.5570 0.9913 -0.5012 7003TIP3 OH277582 9.304 3.895 2.177 -0.0334 0.7746 -0.2356 7003TIP3 H177583 9.308 3.938 2.092 -2.3348 1.3543 -0.1080 7003TIP3 H277584 9.341 3.959 2.238 -0.2363 1.1734 -0.5266 7004TIP3 OH277585 2.283 10.925 11.711 0.1208 0.2519 0.2542 7004TIP3 H177586 2.220 10.879 11.655 -1.4145 0.2535 1.9119 7004TIP3 H277587 2.293 10.868 11.788 -0.0978 1.6224 1.3277 7005TIP3 OH277588 1.179 3.448 11.047 -0.1495 0.5460 0.0606 7005TIP3 H177589 1.085 3.440 11.064 0.0109 0.5935 1.0031 7005TIP3 H277590 1.208 3.516 11.107 1.2801 -2.3328 2.8893 7006TIP3 OH277591 1.754 3.821 11.311 0.1629 -0.0854 -0.0046 7006TIP3 H177592 1.687 3.756 11.292 -0.8368 0.9072 0.0451 7006TIP3 H277593 1.830 3.770 11.339 -0.6786 -1.2090 0.2747 7007TIP3 OH277594 4.228 6.470 10.665 0.0722 0.1308 0.1825 7007TIP3 H177595 4.217 6.423 10.748 2.2561 -1.5486 -0.3559 7007TIP3 H277596 4.205 6.405 10.598 -3.1933 1.9346 -0.6058 7008TIP3 OH277597 1.527 4.341 13.212 -0.5498 0.2373 -0.6091 7008TIP3 H177598 1.534 4.321 13.305 -0.6732 -0.7363 -0.7984 7008TIP3 H277599 1.476 4.423 13.209 -0.5398 0.2802 0.1710 7009TIP3 OH277600 1.625 5.019 10.395 -0.2971 0.2460 0.0969 7009TIP3 H177601 1.671 4.992 10.316 -0.3429 1.4644 -0.3592 7009TIP3 H277602 1.555 4.954 10.405 -1.3400 1.0250 -1.8105 7010TIP3 OH277603 0.288 4.989 11.332 0.7557 0.1628 0.0139 7010TIP3 H177604 0.301 5.021 11.422 -1.3834 0.6269 0.2129 7010TIP3 H277605 0.264 5.068 11.282 1.0410 -0.2357 -0.7668 7011TIP3 OH277606 0.564 7.786 10.133 -0.2467 -0.8098 -0.0112 7011TIP3 H177607 0.501 7.718 10.159 -1.5406 0.5252 0.4274 7011TIP3 H277608 0.579 7.769 10.040 1.5104 -3.2959 0.6106 7012TIP3 OH277609 7.543 7.671 2.377 -0.2316 -0.2640 0.0838 7012TIP3 H177610 7.565 7.578 2.377 -2.4108 -0.8590 0.6466 7012TIP3 H277611 7.566 7.702 2.464 0.9375 -0.1424 -0.2611 7013TIP3 OH277612 0.667 0.612 0.943 -0.6139 0.5794 -0.3890 7013TIP3 H177613 0.572 0.620 0.938 -0.9830 -1.3780 1.8745 7013TIP3 H277614 0.685 0.520 0.925 0.9097 0.9713 -1.0682 7014TIP3 OH277615 4.599 4.356 0.824 0.2679 -0.1948 0.0878 7014TIP3 H177616 4.618 4.305 0.904 -1.3404 -0.5808 0.2593 7014TIP3 H277617 4.609 4.292 0.753 0.8041 -0.0775 0.0513 7015TIP3 OH277618 4.633 4.743 3.210 0.2805 -0.0062 0.0952 7015TIP3 H177619 4.569 4.811 3.233 1.1102 0.5386 0.8729 7015TIP3 H277620 4.584 4.681 3.157 -0.6513 0.8942 -0.1280 7016TIP3 OH277621 2.854 5.817 10.306 -0.5243 -0.5206 0.0124 7016TIP3 H177622 2.912 5.750 10.342 0.4990 -0.1136 -0.8274 7016TIP3 H277623 2.830 5.783 10.220 -1.2891 -0.5375 0.2289 7017TIP3 OH277624 7.732 6.308 10.365 0.5134 0.0735 0.1542 7017TIP3 H177625 7.784 6.336 10.440 0.4871 1.1169 -0.1938 7017TIP3 H277626 7.790 6.321 10.290 0.5079 -0.8716 -0.0218 7018TIP3 OH277627 1.034 9.588 10.184 -0.2769 -0.1446 0.3257 7018TIP3 H177628 1.089 9.523 10.141 -0.0592 -0.9191 1.7236 7018TIP3 H277629 0.949 9.544 10.195 -0.7139 0.4897 -0.4103 7019TIP3 OH277630 4.264 2.299 10.865 0.2554 0.7057 0.1786 7019TIP3 H177631 4.237 2.234 10.929 0.4481 1.1931 0.7691 7019TIP3 H277632 4.320 2.251 10.803 -1.1935 -0.1124 -0.5517 7020TIP3 OH277633 0.715 5.302 13.050 0.2488 0.3696 -0.1105 7020TIP3 H177634 0.700 5.349 12.968 -1.9591 1.0486 0.6185 7020TIP3 H277635 0.660 5.224 13.042 -0.2334 0.6057 0.8425 7021TIP3 OH277636 2.814 4.558 12.450 0.5603 -0.0144 -0.0752 7021TIP3 H177637 2.770 4.599 12.525 0.4930 -1.2837 0.6082 7021TIP3 H277638 2.881 4.502 12.490 0.7711 -0.4266 -0.9863 7022TIP3 OH277639 7.726 4.571 1.751 0.1019 -0.1731 0.7574 7022TIP3 H177640 7.750 4.487 1.712 -0.9734 0.0644 -0.4755 7022TIP3 H277641 7.771 4.636 1.698 0.2001 0.0730 1.1405 7023TIP3 OH277642 10.768 5.266 0.538 0.2996 -0.4884 0.0603 7023TIP3 H177643 10.810 5.351 0.528 -1.1214 0.1693 -0.4165 7023TIP3 H277644 10.699 5.281 0.602 -0.8598 -0.9377 -1.0505 7024TIP3 OH277645 1.780 9.517 9.730 0.0317 0.2107 -0.1573 7024TIP3 H177646 1.722 9.442 9.715 0.5934 -0.2862 0.1283 7024TIP3 H277647 1.819 9.499 9.816 -0.2866 1.1355 0.1899 7025TIP3 OH277648 6.133 4.165 10.652 -0.4117 -0.3287 -0.3361 7025TIP3 H177649 6.228 4.174 10.660 0.0275 -3.0693 -1.4382 7025TIP3 H277650 6.108 4.230 10.587 0.5421 0.9782 0.5424 7026TIP3 OH277651 9.927 9.715 10.350 -0.5401 0.1067 0.4749 7026TIP3 H177652 10.022 9.705 10.347 -0.6825 -1.4681 0.1642 7026TIP3 H277653 9.906 9.714 10.443 -0.1884 1.5012 0.5943 7027TIP3 OH277654 5.495 4.722 0.937 -0.5186 0.2984 0.3642 7027TIP3 H177655 5.509 4.811 0.968 -0.9869 0.9399 -1.1971 7027TIP3 H277656 5.400 4.713 0.930 -0.4357 0.1258 -0.6917 7028TIP3 OH277657 8.352 3.478 10.207 0.2639 -0.0230 -0.0495 7028TIP3 H177658 8.294 3.411 10.172 -0.9488 0.8329 0.2688 7028TIP3 H277659 8.374 3.533 10.131 2.7083 -1.7227 -0.7064 7029TIP3 OH277660 3.132 3.358 13.045 -0.7813 1.0133 -0.1523 7029TIP3 H177661 3.071 3.323 12.980 0.8183 0.9319 -1.6895 7029TIP3 H277662 3.218 3.341 13.008 0.2180 0.6710 2.1890 7030TIP3 OH277663 4.262 11.504 11.089 0.2081 -0.5957 0.4622 7030TIP3 H177664 4.332 11.487 11.026 -0.2275 -0.8779 0.0442 7030TIP3 H277665 4.302 11.487 11.174 0.5110 -1.2626 0.1967 7031TIP3 OH277666 3.212 10.083 1.577 -0.7641 -0.1045 -0.1900 7031TIP3 H177667 3.136 10.120 1.531 -0.1242 0.3456 -0.8940 7031TIP3 H277668 3.268 10.157 1.595 0.6939 -0.7131 -1.9175 7032TIP3 OH277669 4.876 1.170 12.458 -0.2992 0.6233 -0.0729 7032TIP3 H177670 4.846 1.218 12.380 0.6585 1.7685 0.2289 7032TIP3 H277671 4.820 1.201 12.528 0.9490 2.1333 0.3231 7033TIP3 OH277672 3.090 0.578 3.501 0.0281 -0.1777 0.4252 7033TIP3 H177673 3.012 0.528 3.526 -0.4470 0.8374 1.0572 7033TIP3 H277674 3.060 0.635 3.430 1.1728 -2.4664 -2.0672 7034TIP3 OH277675 3.125 2.887 9.059 -0.0480 -0.1499 -0.6658 7034TIP3 H177676 3.192 2.893 9.127 1.4026 0.4108 -2.0897 7034TIP3 H277677 3.133 2.968 9.009 -0.8978 -0.6560 -1.6692 7035TIP3 OH277678 10.460 4.347 8.543 -0.1284 0.5884 0.6005 7035TIP3 H177679 10.526 4.344 8.474 -0.9295 0.2354 -0.1776 7035TIP3 H277680 10.388 4.397 8.506 -0.6358 0.2660 1.1217 7036TIP3 OH277681 5.074 1.774 0.674 0.1424 -0.5840 0.8852 7036TIP3 H177682 5.152 1.774 0.618 -0.0454 3.1898 0.3470 7036TIP3 H277683 5.107 1.797 0.761 -0.2710 1.2580 0.6096 7037TIP3 OH277684 2.875 6.807 11.395 0.4858 0.4981 0.5712 7037TIP3 H177685 2.944 6.768 11.342 1.1997 1.8340 0.4761 7037TIP3 H277686 2.839 6.734 11.445 1.2899 -0.3924 -0.1214 7038TIP3 OH277687 1.259 6.041 11.388 0.1448 -0.1512 -0.1801 7038TIP3 H177688 1.231 5.995 11.467 0.9059 -0.9479 -0.3599 7038TIP3 H277689 1.212 6.125 11.391 0.6868 0.1315 1.4829 7039TIP3 OH277690 8.206 5.575 0.301 -0.3233 0.0141 0.1241 7039TIP3 H177691 8.189 5.588 0.208 -0.1864 -1.7467 -0.1839 7039TIP3 H277692 8.301 5.587 0.310 -0.1983 -0.7136 -0.1491 7040TIP3 OH277693 4.067 8.245 10.265 -0.0931 0.7895 -0.1712 7040TIP3 H177694 4.000 8.218 10.328 -0.9164 1.5430 -0.6963 7040TIP3 H277695 4.063 8.179 10.196 -1.0392 1.3607 -0.7007 7041TIP3 OH277696 1.353 0.391 8.390 0.1369 -0.5570 -1.2592 7041TIP3 H177697 1.433 0.342 8.409 1.9984 2.5522 -0.3930 7041TIP3 H277698 1.380 0.482 8.390 -3.3969 0.6441 -1.2878 7042TIP3 OH277699 0.423 7.676 7.750 0.4022 0.4239 0.1728 7042TIP3 H177700 0.388 7.632 7.827 -1.5073 1.5007 -0.0198 7042TIP3 H277701 0.514 7.647 7.745 -0.0962 -1.5286 1.4317 7043TIP3 OH277702 2.681 11.184 12.452 -0.2015 0.8088 0.4604 7043TIP3 H177703 2.659 11.177 12.545 -1.8181 0.4911 0.0806 7043TIP3 H277704 2.672 11.278 12.433 -1.3225 0.6875 0.3139 7044TIP3 OH277705 2.636 7.118 13.326 0.5597 0.7336 0.0722 7044TIP3 H177706 2.626 7.090 13.235 0.8572 -1.8168 0.7674 7044TIP3 H277707 2.547 7.137 13.355 0.2853 0.0316 -0.2896 7045TIP3 OH277708 10.808 10.873 9.083 0.0052 0.3703 0.2398 7045TIP3 H177709 10.734 10.865 9.022 0.3264 -1.2495 0.0409 7045TIP3 H277710 10.840 10.784 9.095 1.5063 0.9606 0.8708 7046TIP3 OH277711 4.679 1.312 9.622 0.6845 -0.0381 -0.0964 7046TIP3 H177712 4.693 1.406 9.634 0.2791 -0.1213 1.2290 7046TIP3 H277713 4.629 1.305 9.541 -0.7968 1.0370 0.6753 7047TIP3 OH277714 3.469 1.802 13.100 0.6322 -0.3675 0.1954 7047TIP3 H177715 3.486 1.709 13.116 -1.0447 -0.8884 -0.7461 7047TIP3 H277716 3.431 1.833 13.182 2.9863 0.0343 1.2077 7048TIP3 OH277717 8.660 4.863 2.078 0.1571 0.6040 0.0156 7048TIP3 H177718 8.584 4.900 2.123 -0.6904 0.0302 -0.8918 7048TIP3 H277719 8.661 4.771 2.102 0.8252 0.6956 0.3560 7049TIP3 OH277720 0.457 1.106 0.717 0.4677 -0.1866 -0.4133 7049TIP3 H177721 0.527 1.125 0.779 2.1755 0.6059 -2.4328 7049TIP3 H277722 0.415 1.191 0.702 -1.0054 -0.6629 0.8071 7050TIP3 OH277723 1.855 6.959 9.297 0.2981 0.2976 0.2473 7050TIP3 H177724 1.787 6.901 9.263 -0.3487 1.0828 0.1725 7050TIP3 H277725 1.839 6.961 9.392 -0.7583 1.6671 0.0693 7051TIP3 OH277726 1.475 0.644 13.159 -0.0195 -0.5579 0.1750 7051TIP3 H177727 1.509 0.563 13.196 -0.4603 -0.7991 0.0597 7051TIP3 H277728 1.449 0.622 13.070 2.7668 0.4643 -1.0015 7052TIP3 OH277729 3.041 9.815 13.116 0.3836 -0.0115 -0.0579 7052TIP3 H177730 3.002 9.804 13.203 -0.4278 -0.5604 -0.4835 7052TIP3 H277731 3.136 9.811 13.132 0.3558 2.4952 1.1423 7053TIP3 OH277732 2.312 10.905 9.809 -0.2328 -0.2082 0.3633 7053TIP3 H177733 2.248 10.950 9.863 -0.4694 -1.4791 1.1798 7053TIP3 H277734 2.302 10.944 9.722 0.0220 1.7258 1.1529 7054TIP3 OH277735 1.785 4.915 12.401 0.4019 -0.5847 0.3610 7054TIP3 H177736 1.727 4.967 12.456 -0.1679 -2.3014 1.4462 7054TIP3 H277737 1.729 4.885 12.329 -0.1439 -2.2656 1.4231 7055TIP3 OH277738 3.156 4.216 12.349 0.1836 -0.3384 0.0338 7055TIP3 H177739 3.092 4.146 12.361 -0.4718 -0.1210 -1.9233 7055TIP3 H277740 3.227 4.176 12.298 0.8846 -0.1560 0.8441 7056TIP3 OH277741 11.287 8.226 10.806 -0.7930 0.0699 0.3633 7056TIP3 H177742 11.308 8.166 10.877 -0.5962 -0.0740 0.1831 7056TIP3 H277743 11.289 8.313 10.847 -2.3638 -0.1265 0.9324 7057TIP3 OH277744 8.831 9.733 1.551 -0.0271 0.1916 0.1708 7057TIP3 H177745 8.856 9.810 1.602 -1.0220 0.1575 0.7286 7057TIP3 H277746 8.768 9.766 1.487 -1.8020 -0.4081 1.5261 7058TIP3 OH277747 0.214 6.065 12.089 -0.0501 -0.6124 -0.5052 7058TIP3 H177748 0.245 6.153 12.068 0.5285 -1.1919 -2.3455 7058TIP3 H277749 0.255 6.043 12.172 -0.7003 1.0780 0.2885 7059TIP3 OH277750 8.475 9.953 0.790 -0.4053 0.0261 0.6187 7059TIP3 H177751 8.402 9.895 0.814 1.0736 -1.6359 1.3138 7059TIP3 H277752 8.492 10.004 0.869 -0.9867 0.6663 0.3493 7060TIP3 OH277753 3.856 10.673 11.247 0.4286 -0.0632 0.0678 7060TIP3 H177754 3.837 10.707 11.160 1.0689 1.7159 0.5720 7060TIP3 H277755 3.780 10.696 11.300 1.1173 1.2314 0.5555 7061TIP3 OH277756 6.090 0.046 10.100 -0.3203 0.1349 0.3893 7061TIP3 H177757 6.025 -0.006 10.147 -0.7782 1.7035 1.6247 7061TIP3 H277758 6.149 0.077 10.168 -0.1871 1.3489 -0.2428 7062TIP3 OH277759 7.278 1.205 3.577 0.1806 0.0922 0.1212 7062TIP3 H177760 7.189 1.218 3.610 1.4771 -1.2059 4.8705 7062TIP3 H277761 7.276 1.119 3.536 -0.8372 0.3458 -0.4126 7063TIP3 OH277762 1.254 7.545 9.981 -0.1088 -0.0202 -0.0334 7063TIP3 H177763 1.349 7.556 9.972 0.5381 -2.9765 1.9495 7063TIP3 H277764 1.235 7.462 9.938 -1.3071 -0.8405 1.9711 7064TIP3 OH277765 1.186 6.753 1.233 -0.1833 0.1966 0.0896 7064TIP3 H177766 1.193 6.697 1.155 -0.5303 -0.8900 0.8147 7064TIP3 H277767 1.273 6.790 1.244 0.1506 -0.4916 -0.2022 7065TIP3 OH277768 9.125 9.573 9.753 0.2308 -0.1136 -0.1150 7065TIP3 H177769 9.134 9.612 9.840 -1.8582 1.9141 -0.7086 7065TIP3 H277770 9.135 9.479 9.768 2.0723 0.3144 1.9388 7066TIP3 OH277771 8.779 6.368 10.162 0.3387 -0.0864 0.3000 7066TIP3 H177772 8.752 6.446 10.115 -0.0159 -0.4769 -0.1550 7066TIP3 H277773 8.701 6.340 10.210 0.8993 0.7479 1.7676 7067TIP3 OH277774 0.792 11.426 11.579 -0.0872 -0.6443 0.3471 7067TIP3 H177775 0.768 11.339 11.612 0.7936 -1.1408 -0.2819 7067TIP3 H277776 0.874 11.412 11.531 0.7309 0.7376 1.2519 7068TIP3 OH277777 10.678 10.408 9.073 -0.0159 0.3256 -0.5995 7068TIP3 H177778 10.756 10.418 9.018 1.1386 -0.5017 0.8085 7068TIP3 H277779 10.622 10.481 9.048 0.6654 0.2542 -2.5154 7069TIP3 OH277780 1.964 1.019 9.338 0.2514 -0.4890 0.2986 7069TIP3 H177781 1.883 0.981 9.371 -0.0063 -0.7174 -0.5970 7069TIP3 H277782 1.990 1.081 9.407 -0.1521 -1.1256 1.0392 7070TIP3 OH277783 2.375 10.203 12.794 -0.2256 0.1182 -0.4620 7070TIP3 H177784 2.359 10.138 12.725 0.6653 0.6672 -1.2115 7070TIP3 H277785 2.452 10.171 12.840 -1.3520 -0.7391 0.9380 7071TIP3 OH277786 6.924 4.402 11.509 -0.1475 0.5190 -0.2847 7071TIP3 H177787 6.942 4.315 11.545 0.3830 0.9678 0.5514 7071TIP3 H277788 7.007 4.431 11.471 -0.2989 0.6927 -0.4876 7072TIP3 OH277789 11.140 5.701 10.425 -0.0409 -0.8803 -0.1860 7072TIP3 H177790 11.062 5.656 10.392 0.5555 -2.5313 0.5559 7072TIP3 H277791 11.106 5.780 10.468 -1.2028 -1.0782 -0.6925 7073TIP3 OH277792 2.418 10.415 9.833 -0.4892 0.0317 0.1216 7073TIP3 H177793 2.433 10.373 9.748 -2.4495 -0.0349 -0.2280 7073TIP3 H277794 2.499 10.463 9.850 -0.5762 1.2732 -2.5088 7074TIP3 OH277795 3.633 8.726 9.608 0.4081 0.4521 0.2110 7074TIP3 H177796 3.721 8.761 9.613 0.4306 0.5683 -0.8153 7074TIP3 H277797 3.629 8.682 9.523 0.0893 -1.2430 1.0626 7075TIP3 OH277798 5.525 3.383 11.137 -0.1181 -0.5241 -0.0829 7075TIP3 H177799 5.434 3.405 11.157 0.0547 1.1859 -0.9962 7075TIP3 H277800 5.537 3.295 11.173 -2.0624 -0.6984 0.2348 7076TIP3 OH277801 8.246 5.681 9.887 -0.0588 -0.5451 -0.0332 7076TIP3 H177802 8.273 5.589 9.880 0.4090 -0.3651 -0.6255 7076TIP3 H277803 8.207 5.687 9.974 -0.3722 -1.3785 -0.1056 7077TIP3 OH277804 0.792 9.609 8.365 -0.1619 -0.2110 0.6179 7077TIP3 H177805 0.787 9.521 8.404 0.0125 -0.7623 -0.5686 7077TIP3 H277806 0.708 9.621 8.321 0.3934 -0.4516 -0.5596 7078TIP3 OH277807 9.570 11.612 9.662 -0.4892 0.5655 0.1437 7078TIP3 H177808 9.514 11.557 9.716 1.3335 0.3698 1.9149 7078TIP3 H277809 9.584 11.692 9.714 0.2070 0.9563 -0.6079 7079TIP3 OH277810 5.341 2.181 1.285 0.2112 0.3589 -0.4420 7079TIP3 H177811 5.317 2.140 1.368 0.5436 -0.5107 -0.7573 7079TIP3 H277812 5.267 2.236 1.263 -0.7074 -0.8667 -0.5021 7080TIP3 OH277813 10.074 7.796 0.397 0.0140 -0.0143 -0.1031 7080TIP3 H177814 10.050 7.779 0.305 -0.1518 1.2847 -0.3165 7080TIP3 H277815 10.048 7.886 0.412 3.1236 0.9546 0.1994 7081TIP3 OH277816 8.938 10.699 9.109 0.7600 -0.1838 -0.3235 7081TIP3 H177817 8.957 10.781 9.064 0.3609 0.0168 -0.1410 7081TIP3 H277818 8.842 10.699 9.117 0.8847 0.5894 1.9801 7082TIP3 OH277819 11.449 10.072 13.338 0.3550 -0.3624 0.0936 7082TIP3 H177820 11.541 10.088 13.358 0.6504 -3.4327 1.8472 7082TIP3 H277821 11.449 10.023 13.257 0.4400 -1.7228 0.8906 7083TIP3 OH277822 4.707 2.019 9.645 0.1224 -0.1037 -0.0832 7083TIP3 H177823 4.676 1.998 9.557 0.5556 -1.0034 -0.0258 7083TIP3 H277824 4.739 2.109 9.639 1.2670 -0.5612 -1.1445 7084TIP3 OH277825 3.413 2.659 4.511 0.1457 -0.3364 -0.2526 7084TIP3 H177826 3.377 2.604 4.580 0.0316 0.4547 0.3308 7084TIP3 H277827 3.446 2.737 4.556 0.4782 -0.0027 -1.0375 7085TIP3 OH277828 11.307 5.492 0.447 -0.3316 0.1037 0.3528 7085TIP3 H177829 11.269 5.561 0.392 -0.7216 -1.6441 -1.6920 7085TIP3 H277830 11.263 5.412 0.419 -1.7504 -0.7816 4.3747 7086TIP3 OH277831 9.640 6.721 11.826 -0.0629 -0.2069 0.5105 7086TIP3 H177832 9.602 6.691 11.908 -1.4257 -1.4012 -0.5084 7086TIP3 H277833 9.577 6.784 11.791 -0.5593 -1.2669 -0.5885 7087TIP3 OH277834 1.351 5.151 9.742 0.1674 -0.1944 0.5585 7087TIP3 H177835 1.343 5.081 9.808 1.4681 0.2458 1.2211 7087TIP3 H277836 1.331 5.231 9.790 -0.2281 0.0038 0.0682 7088TIP3 OH277837 4.881 11.490 10.660 0.2238 0.1235 0.5550 7088TIP3 H177838 4.868 11.483 10.566 -1.1468 -0.6234 0.7773 7088TIP3 H277839 4.963 11.442 10.677 -0.5814 -1.5392 -0.0209 7089TIP3 OH277840 0.834 5.372 10.822 0.1870 -0.2605 -0.7644 7089TIP3 H177841 0.914 5.393 10.774 0.4740 -0.6048 -0.4469 7089TIP3 H277842 0.832 5.276 10.825 -0.3244 -0.2594 -0.9080 7090TIP3 OH277843 4.572 3.404 9.842 0.5994 -0.4294 0.1890 7090TIP3 H177844 4.510 3.365 9.781 1.1628 -2.5572 0.8951 7090TIP3 H277845 4.629 3.332 9.868 1.7647 0.9052 1.5246 7091TIP3 OH277846 9.712 5.950 12.819 0.3381 -0.1047 -0.4852 7091TIP3 H177847 9.619 5.970 12.806 0.3988 0.2519 -0.3691 7091TIP3 H277848 9.732 5.888 12.749 -0.1847 -0.7920 -0.0419 7092TIP3 OH277849 7.218 6.712 12.551 -0.2773 -0.7148 -0.1079 7092TIP3 H177850 7.295 6.685 12.502 0.5055 -1.5311 1.4771 7092TIP3 H277851 7.144 6.691 12.494 0.5962 -1.4033 -1.0194 7093TIP3 OH277852 0.501 8.132 9.423 0.1275 -0.5721 -0.3160 7093TIP3 H177853 0.486 8.224 9.447 0.1324 -0.6480 -0.0189 7093TIP3 H277854 0.547 8.137 9.339 -1.1057 -0.3208 -1.0112 7094TIP3 OH277855 1.976 1.929 10.619 0.0923 -0.0304 -0.5074 7094TIP3 H177856 1.955 2.014 10.581 -0.1784 -0.2112 -0.7659 7094TIP3 H277857 2.045 1.948 10.683 0.5797 0.2719 -1.1168 7095TIP3 OH277858 2.104 11.066 11.194 0.6266 -0.2662 -0.2774 7095TIP3 H177859 2.106 11.077 11.289 -2.8318 1.1393 -0.2115 7095TIP3 H277860 2.189 11.098 11.164 1.3830 0.3205 2.2392 7096TIP3 OH277861 11.467 3.866 9.201 0.2566 -0.2614 0.8829 7096TIP3 H177862 11.516 3.877 9.283 -0.9004 0.4026 1.5195 7096TIP3 H277863 11.408 3.942 9.198 1.7663 0.9296 -1.6828 7097TIP3 OH277864 11.342 3.787 3.271 0.2636 -0.3379 0.2603 7097TIP3 H177865 11.374 3.871 3.303 -1.7377 0.5613 0.0279 7097TIP3 H277866 11.315 3.804 3.181 -0.6249 -1.0853 0.3693 7098TIP3 OH277867 9.470 9.048 9.078 0.6622 0.6396 0.3519 7098TIP3 H177868 9.426 9.033 8.994 0.1251 1.6603 0.4262 7098TIP3 H277869 9.542 9.107 9.056 0.7257 0.6346 0.5534 7099TIP3 OH277870 3.440 11.025 1.420 -0.2836 -0.3652 0.0031 7099TIP3 H177871 3.401 11.071 1.494 0.8503 0.6438 -0.0008 7099TIP3 H277872 3.394 11.058 1.343 1.2270 1.6571 -0.1163 7100TIP3 OH277873 11.598 0.328 12.826 0.5951 -0.0712 -0.3794 7100TIP3 H177874 11.624 0.378 12.904 -0.1106 -0.8563 0.3813 7100TIP3 H277875 11.541 0.388 12.778 1.0845 0.4438 -0.3296 7101TIP3 OH277876 5.953 10.207 10.344 0.2185 -0.3337 -0.0345 7101TIP3 H177877 5.974 10.114 10.339 1.6442 -0.0341 -0.0311 7101TIP3 H277878 6.011 10.249 10.280 0.9951 0.7628 1.3236 7102TIP3 OH277879 2.020 8.328 10.228 0.0314 0.6257 0.7788 7102TIP3 H177880 2.103 8.317 10.183 -0.5021 0.9054 -0.3177 7102TIP3 H277881 1.995 8.419 10.209 -1.5841 -0.0891 -0.8412 7103TIP3 OH277882 1.387 6.726 12.179 -0.1993 -0.0486 -0.7111 7103TIP3 H177883 1.354 6.667 12.246 -0.5145 0.6158 -0.2708 7103TIP3 H277884 1.432 6.795 12.227 0.2488 0.0254 -1.2209 7104TIP3 OH277885 11.086 0.161 11.443 -0.0724 0.2255 -0.6108 7104TIP3 H177886 11.091 0.210 11.526 -1.5732 -0.1984 -0.2271 7104TIP3 H277887 11.162 0.191 11.393 1.0649 0.2541 1.0368 7105TIP3 OH277888 5.083 1.675 13.522 -0.3561 -0.1595 -0.2090 7105TIP3 H177889 5.103 1.733 13.449 -0.4043 -0.8282 -0.7654 7105TIP3 H277890 5.052 1.734 13.592 1.3637 0.6621 -0.0975 7106TIP3 OH277891 9.879 3.317 9.513 -0.2139 -0.2686 -0.0535 7106TIP3 H177892 9.872 3.229 9.551 1.1580 0.3334 1.7225 7106TIP3 H277893 9.806 3.322 9.451 -1.7431 -1.8063 1.5119 7107TIP3 OH277894 8.598 3.809 1.974 -0.2787 -0.0415 -0.2253 7107TIP3 H177895 8.602 3.853 1.888 1.1310 -0.6220 -0.4733 7107TIP3 H277896 8.678 3.836 2.018 1.2626 -3.2405 -0.8356 7108TIP3 OH277897 6.404 7.806 8.669 0.1938 0.4938 -0.0956 7108TIP3 H177898 6.427 7.756 8.747 -0.1343 -1.0072 -0.9246 7108TIP3 H277899 6.367 7.742 8.609 1.0462 1.4795 -1.7612 7109TIP3 OH277900 2.337 2.716 12.397 -0.1450 -0.1137 -0.2218 7109TIP3 H177901 2.390 2.780 12.349 0.1724 -1.0919 -1.2121 7109TIP3 H277902 2.263 2.698 12.338 -0.3087 -0.5471 0.1112 7110TIP3 OH277903 3.271 1.679 11.673 -0.7590 -0.0537 -0.5765 7110TIP3 H177904 3.246 1.745 11.738 1.5205 -0.1513 0.5081 7110TIP3 H277905 3.350 1.639 11.710 -0.9699 -2.0384 -2.1460 7111TIP3 OH277906 4.586 5.866 10.988 -0.0150 0.4797 0.2714 7111TIP3 H177907 4.664 5.915 10.959 0.8321 -1.9368 -1.9024 7111TIP3 H277908 4.528 5.866 10.912 -1.2756 0.5226 1.2033 7112TIP3 OH277909 0.647 10.059 4.000 -0.0392 -0.6804 0.2496 7112TIP3 H177910 0.557 10.070 3.967 0.1305 0.8460 0.2234 7112TIP3 H277911 0.651 9.967 4.026 -1.2160 -1.1029 -0.9063 7113TIP3 OH277912 10.139 4.951 10.648 0.4993 0.1806 0.4017 7113TIP3 H177913 10.201 4.944 10.576 1.1601 3.3903 0.5255 7113TIP3 H277914 10.193 4.970 10.725 -0.4549 0.3368 1.0521 7114TIP3 OH277915 0.899 5.369 11.215 -0.2344 0.1101 0.0411 7114TIP3 H177916 0.940 5.283 11.218 2.1731 1.1427 -1.1228 7114TIP3 H277917 0.912 5.404 11.303 -1.1075 -0.6063 0.4795 7115TIP3 OH277918 10.852 9.859 0.469 -0.2304 -0.9349 0.2932 7115TIP3 H177919 10.849 9.887 0.560 0.7252 -0.3006 0.1341 7115TIP3 H277920 10.902 9.927 0.424 -0.1919 -1.5399 -0.6012 7116TIP3 OH277921 2.662 2.053 11.062 -0.1828 0.7176 0.1382 7116TIP3 H177922 2.742 2.075 11.015 -0.2235 -0.1482 -0.3690 7116TIP3 H277923 2.623 2.137 11.086 0.5055 1.1518 -0.2477 7117TIP3 OH277924 8.650 9.213 9.995 0.5204 -0.6281 0.0321 7117TIP3 H177925 8.594 9.269 10.050 -2.0730 -1.7261 -1.3030 7117TIP3 H277926 8.722 9.271 9.969 0.6370 0.5849 2.6338 7118TIP3 OH277927 4.154 7.150 11.379 -0.1712 0.0817 0.3110 7118TIP3 H177928 4.212 7.108 11.442 -0.4512 0.0076 0.5173 7118TIP3 H277929 4.121 7.228 11.424 -0.1717 0.1660 0.1667 7119TIP3 OH277930 2.467 9.371 12.140 0.4038 0.3222 0.1548 7119TIP3 H177931 2.419 9.443 12.098 2.6308 1.2572 -0.9356 7119TIP3 H277932 2.486 9.402 12.228 -0.0748 0.3743 0.2423 7120TIP3 OH277933 4.737 7.478 12.593 0.4755 -0.6372 0.3099 7120TIP3 H177934 4.764 7.387 12.606 2.6951 0.0215 0.5479 7120TIP3 H277935 4.815 7.522 12.560 -0.8614 0.9831 -0.8486 7121TIP3 OH277936 1.523 9.554 13.372 0.0764 0.0911 0.0005 7121TIP3 H177937 1.495 9.464 13.353 1.7398 -0.2346 -1.1100 7121TIP3 H277938 1.454 9.589 13.428 -1.2935 -1.4222 -0.6609 7122TIP3 OH277939 2.246 2.260 1.393 -0.3085 -0.2295 -0.6249 7122TIP3 H177940 2.204 2.188 1.346 1.1313 0.4380 -3.1291 7122TIP3 H277941 2.334 2.228 1.413 -1.2981 -1.0970 3.3026 7123TIP3 OH277942 7.084 5.741 10.090 0.5295 -0.2318 -0.3096 7123TIP3 H177943 7.015 5.687 10.054 -0.8935 1.4904 -0.3253 7123TIP3 H277944 7.115 5.793 10.016 1.6732 -0.7900 -0.2399 7124TIP3 OH277945 2.238 8.116 9.504 0.4360 0.0669 0.5849 7124TIP3 H177946 2.177 8.178 9.544 -0.5345 -1.1965 1.1111 7124TIP3 H277947 2.260 8.156 9.420 -0.0298 1.2095 0.9794 7125TIP3 OH277948 3.294 7.277 12.221 -0.3400 0.6551 -0.1688 7125TIP3 H177949 3.308 7.183 12.234 -1.3847 0.5470 0.2657 7125TIP3 H277950 3.238 7.282 12.144 0.0264 0.9513 -0.4200 7126TIP3 OH277951 3.642 3.486 1.387 -0.9505 0.3447 0.1634 7126TIP3 H177952 3.593 3.555 1.342 -0.1074 0.5365 -0.4986 7126TIP3 H277953 3.590 3.466 1.465 -2.0656 0.5273 -0.5195 7127TIP3 OH277954 11.188 1.930 11.061 0.2360 -0.3362 0.1752 7127TIP3 H177955 11.257 1.993 11.043 -0.3045 0.1177 -0.3604 7127TIP3 H277956 11.172 1.938 11.155 1.6522 -1.2307 0.5131 7128TIP3 OH277957 0.807 4.868 10.148 -0.1383 0.3316 -0.2517 7128TIP3 H177958 0.784 4.842 10.059 -0.2909 -0.6401 0.0543 7128TIP3 H277959 0.738 4.929 10.174 0.4583 1.4310 -1.1447 7129TIP3 OH277960 2.424 9.210 13.159 0.1676 -0.0499 0.3826 7129TIP3 H177961 2.501 9.244 13.205 1.3976 -0.4808 -1.2119 7129TIP3 H277962 2.362 9.188 13.227 1.2032 0.9710 1.7013 7130TIP3 OH277963 3.650 9.054 9.664 0.2975 0.6031 -1.3141 7130TIP3 H177964 3.713 9.031 9.733 -1.2880 0.6338 0.1962 7130TIP3 H277965 3.593 8.978 9.657 -0.5525 1.2397 -1.4327 7131TIP3 OH277966 4.339 0.502 10.822 0.2891 0.2480 -0.3805 7131TIP3 H177967 4.374 0.446 10.753 -1.7522 -0.6598 -0.7498 7131TIP3 H277968 4.416 0.526 10.874 1.4416 -1.6834 -1.0710 7132TIP3 OH277969 10.713 6.405 12.809 0.7602 0.3405 0.2924 7132TIP3 H177970 10.623 6.435 12.822 0.0435 -1.3167 -0.5452 7132TIP3 H277971 10.711 6.359 12.725 2.4228 0.3519 0.2112 7133TIP3 OH277972 3.226 5.752 2.651 0.8212 -0.2773 -0.4646 7133TIP3 H177973 3.314 5.787 2.664 0.1761 1.6083 -0.7476 7133TIP3 H277974 3.181 5.820 2.599 -0.7821 -1.2001 -0.3568 7134TIP3 OH277975 9.709 7.950 13.421 0.1390 0.0404 -0.1454 7134TIP3 H177976 9.676 8.040 13.421 1.1306 0.4270 0.5091 7134TIP3 H277977 9.743 7.936 13.332 2.1475 1.1802 0.3809 7135TIP3 OH277978 4.006 8.755 11.999 -0.1386 -0.1461 0.3657 7135TIP3 H177979 4.034 8.835 11.955 -0.2603 0.5453 1.5049 7135TIP3 H277980 3.952 8.709 11.934 -1.2283 1.3754 0.1585 7136TIP3 OH277981 2.773 0.957 1.718 0.0897 -0.0580 0.1853 7136TIP3 H177982 2.832 1.022 1.679 -0.1972 0.0083 -0.1481 7136TIP3 H277983 2.831 0.892 1.757 0.3785 0.6555 0.9555 7137TIP3 OH277984 6.366 2.299 8.719 -0.0455 -0.3548 0.0654 7137TIP3 H177985 6.315 2.374 8.689 2.5584 0.7369 -2.1045 7137TIP3 H277986 6.376 2.244 8.641 -0.8790 -2.4218 1.3178 7138TIP3 OH277987 2.312 7.721 1.761 -0.0871 0.5384 0.4034 7138TIP3 H177988 2.257 7.727 1.839 0.0515 -0.1921 0.5619 7138TIP3 H277989 2.363 7.641 1.774 -1.3343 -0.5990 -1.2657 7139TIP3 OH277990 5.034 2.973 13.094 0.2478 0.1414 -0.1018 7139TIP3 H177991 5.068 2.970 13.005 1.0049 -0.0648 0.1854 7139TIP3 H277992 5.111 2.990 13.148 -0.0711 -0.5543 0.5882 7140TIP3 OH277993 3.757 8.908 9.906 -0.1558 0.1553 0.5043 7140TIP3 H177994 3.701 8.859 9.967 1.9319 -1.5821 1.1817 7140TIP3 H277995 3.822 8.843 9.877 0.4738 1.6209 -1.5633 7141TIP3 OH277996 0.048 6.750 11.941 0.2844 0.6377 0.0785 7141TIP3 H177997 0.125 6.705 11.976 0.8722 0.5663 -1.2355 7141TIP3 H277998 -0.021 6.733 12.004 0.4520 -2.2346 -0.3891 7142TIP3 OH277999 3.405 0.152 10.816 0.1659 0.2900 0.4241 7142TIP3 H178000 3.366 0.229 10.774 0.8834 0.7275 0.5330 7142TIP3 H278001 3.440 0.186 10.898 -1.6281 -0.6374 1.6382 7143TIP3 OH278002 1.083 10.995 11.427 0.6448 0.3198 0.0100 7143TIP3 H178003 1.048 11.013 11.514 0.2141 -2.4483 0.5067 7143TIP3 H278004 1.176 11.014 11.434 0.1979 2.7191 0.2150 7144TIP3 OH278005 0.913 3.926 12.681 -0.3189 0.0163 -0.2309 7144TIP3 H178006 0.974 3.992 12.716 0.3098 -0.5951 -0.1484 7144TIP3 H278007 0.904 3.948 12.589 -0.2709 0.3378 -0.1615 7145TIP3 OH278008 6.410 9.921 12.241 -0.1262 -0.3933 0.2658 7145TIP3 H178009 6.347 9.850 12.247 -0.9423 0.3406 0.4776 7145TIP3 H278010 6.365 9.990 12.194 0.9555 -0.3127 -0.7113 7146TIP3 OH278011 3.818 5.710 12.169 -0.6624 0.4126 0.0542 7146TIP3 H178012 3.819 5.775 12.099 -0.3214 2.3965 1.8104 7146TIP3 H278013 3.728 5.677 12.169 -0.5113 -0.1103 -1.6860 7147TIP3 OH278014 8.219 4.924 10.039 -0.0646 0.6305 -0.2050 7147TIP3 H178015 8.147 4.868 10.067 0.7768 -0.4661 -0.1529 7147TIP3 H278016 8.256 4.879 9.963 -0.3412 1.9415 -1.1543 7148TIP3 OH278017 9.421 5.501 11.107 -0.0156 0.0782 -0.0146 7148TIP3 H178018 9.347 5.526 11.162 -1.6001 0.2644 -2.1079 7148TIP3 H278019 9.381 5.469 11.026 2.2144 0.1583 -1.2273 7149TIP3 OH278020 0.272 2.582 4.984 0.0030 0.4377 0.1389 7149TIP3 H178021 0.299 2.666 4.948 0.5475 0.1828 -0.0753 7149TIP3 H278022 0.354 2.541 5.012 -0.2776 0.0656 0.4252 7150TIP3 OH278023 10.824 8.586 11.666 0.2813 -0.0770 -0.7377 7150TIP3 H178024 10.841 8.660 11.725 0.3134 -0.3996 -0.3363 7150TIP3 H278025 10.900 8.530 11.675 -0.4122 -0.9197 0.1409 7151TIP3 OH278026 4.226 8.384 9.424 -0.0253 0.8078 -0.0742 7151TIP3 H178027 4.170 8.307 9.415 0.5721 0.3234 0.2328 7151TIP3 H278028 4.276 8.388 9.343 1.1447 -0.1257 0.5658 7152TIP3 OH278029 8.081 8.417 12.596 0.7243 0.2085 0.1276 7152TIP3 H178030 8.085 8.348 12.530 -0.1748 -0.7332 1.0236 7152TIP3 H278031 8.164 8.411 12.642 0.9123 0.1494 -0.2174 7153TIP3 OH278032 1.253 9.780 0.651 0.2695 -0.1240 0.2756 7153TIP3 H178033 1.167 9.755 0.685 0.2192 -0.9636 -0.4377 7153TIP3 H278034 1.306 9.700 0.660 0.9985 0.4021 0.7719 7154TIP3 OH278035 6.963 7.452 12.449 0.4477 0.1228 0.0227 7154TIP3 H178036 7.035 7.457 12.386 0.8309 1.4885 0.5435 7154TIP3 H278037 6.896 7.401 12.403 1.3779 -0.4128 -0.8095 7155TIP3 OH278038 6.303 1.299 11.643 -0.5804 0.2209 -0.2430 7155TIP3 H178039 6.230 1.353 11.673 -1.6896 -1.4181 0.1368 7155TIP3 H278040 6.342 1.349 11.571 -1.4461 1.5807 0.2009 7156TIP3 OH278041 2.115 7.186 12.131 -0.1399 0.1146 -0.0056 7156TIP3 H178042 2.053 7.148 12.193 -0.9508 1.1212 -0.1832 7156TIP3 H278043 2.201 7.167 12.168 -0.5340 -1.2466 0.2772 7157TIP3 OH278044 6.400 1.742 1.810 0.5778 0.0159 0.2836 7157TIP3 H178045 6.464 1.733 1.880 0.7693 -0.7848 0.0141 7157TIP3 H278046 6.401 1.657 1.765 -1.0669 -0.1990 0.6070 7158TIP3 OH278047 5.924 2.896 1.164 -0.1451 -0.0618 0.2518 7158TIP3 H178048 5.919 2.893 1.068 -0.7486 -0.8718 0.2988 7158TIP3 H278049 5.835 2.878 1.193 0.3325 -1.4171 0.9777 7159TIP3 OH278050 2.976 9.462 9.686 -0.3420 -0.0609 0.3049 7159TIP3 H178051 3.060 9.420 9.706 -0.1241 0.6150 0.8680 7159TIP3 H278052 2.918 9.390 9.662 0.3335 -0.5609 0.1465 7160TIP3 OH278053 5.073 5.356 9.936 -0.1467 -0.1880 -0.1877 7160TIP3 H178054 5.087 5.451 9.944 -0.6540 -0.2687 3.0987 7160TIP3 H278055 5.119 5.319 10.011 -0.9198 -2.4626 -0.7500 7161TIP3 OH278056 8.500 4.046 2.812 -0.6447 -0.9309 0.4440 7161TIP3 H178057 8.469 3.976 2.754 0.8148 -0.4792 -0.9606 7161TIP3 H278058 8.428 4.108 2.815 -0.9271 -1.1752 -0.5681 7162TIP3 OH278059 5.627 4.342 0.585 0.2654 0.4101 0.6812 7162TIP3 H178060 5.613 4.436 0.577 -0.8974 0.3801 1.9956 7162TIP3 H278061 5.715 4.333 0.621 0.4125 0.9879 0.4656 7163TIP3 OH278062 3.272 2.389 9.002 -0.4927 0.4425 -0.2336 7163TIP3 H178063 3.214 2.372 8.928 -0.4410 -1.8207 0.1628 7163TIP3 H278064 3.220 2.366 9.079 0.0232 1.0797 0.3115 7164TIP3 OH278065 10.286 5.310 10.434 0.4294 -0.6890 -0.8280 7164TIP3 H178066 10.363 5.309 10.377 0.4792 -0.6052 -0.7627 7164TIP3 H278067 10.319 5.276 10.518 0.3843 -0.6986 -0.8144 7165TIP3 OH278068 6.485 1.613 9.733 0.1051 0.2000 0.1973 7165TIP3 H178069 6.473 1.531 9.684 2.2547 -0.4040 0.5589 7165TIP3 H278070 6.456 1.592 9.822 -2.3486 0.8410 -0.3825 7166TIP3 OH278071 6.951 9.633 9.082 0.1279 -0.4364 0.0316 7166TIP3 H178072 6.994 9.575 9.020 -0.6541 0.3746 -1.3093 7166TIP3 H278073 7.022 9.667 9.136 1.1376 0.4865 -1.7932 7167TIP3 OH278074 4.933 9.991 2.287 0.3184 -0.3968 -0.4417 7167TIP3 H178075 4.917 9.994 2.193 1.0427 3.8333 -0.6286 7167TIP3 H278076 5.007 10.051 2.300 0.4546 -1.1033 2.8093 7168TIP3 OH278077 2.579 4.340 9.382 -0.1684 0.4065 -0.1986 7168TIP3 H178078 2.644 4.407 9.403 1.5009 -0.7224 -1.5181 7168TIP3 H278079 2.528 4.377 9.310 -0.4183 0.9370 0.2410 7169TIP3 OH278080 0.567 5.404 10.116 0.3192 0.3796 0.0699 7169TIP3 H178081 0.517 5.394 10.196 -1.0695 -0.6908 -0.8794 7169TIP3 H278082 0.542 5.491 10.083 -0.1573 0.2550 0.1001 7170TIP3 OH278083 4.528 9.956 11.370 -0.9607 -0.6287 -0.0724 7170TIP3 H178084 4.447 9.999 11.341 -0.2042 1.2958 0.5437 7170TIP3 H278085 4.567 9.923 11.289 -0.4950 1.8387 -0.9583 7171TIP3 OH278086 2.206 0.306 0.548 0.4481 0.4886 0.1839 7171TIP3 H178087 2.224 0.215 0.524 1.0963 0.5322 0.4684 7171TIP3 H278088 2.111 0.310 0.558 0.5653 -0.8933 2.9033 7172TIP3 OH278089 5.368 10.257 12.461 0.0098 -0.3234 -0.1360 7172TIP3 H178090 5.410 10.323 12.516 -1.7120 1.0932 -0.4538 7172TIP3 H278091 5.388 10.284 12.372 -0.0628 -0.6842 -0.2637 7173TIP3 OH278092 3.643 9.200 1.540 -0.4893 -0.2290 0.3403 7173TIP3 H178093 3.630 9.233 1.451 2.5610 1.3583 0.3238 7173TIP3 H278094 3.563 9.224 1.586 -1.4180 0.5356 -1.5319 7174TIP3 OH278095 1.600 10.460 11.940 0.0901 0.5143 0.2662 7174TIP3 H178096 1.682 10.424 11.907 0.0367 0.2059 0.4673 7174TIP3 H278097 1.624 10.546 11.975 -0.1980 1.8881 -2.5402 7175TIP3 OH278098 2.438 3.697 10.621 -0.2223 0.2969 -0.2515 7175TIP3 H178099 2.403 3.772 10.572 0.4949 0.3079 -0.7564 7175TIP3 H278100 2.506 3.660 10.564 0.4400 0.1403 0.6152 7176TIP3 OH278101 10.596 6.701 11.832 -0.7143 0.1313 -0.8215 7176TIP3 H178102 10.590 6.619 11.782 -1.5663 -0.1678 -0.2533 7176TIP3 H278103 10.507 6.738 11.827 -0.3162 1.0725 -1.1543 7177TIP3 OH278104 4.592 6.796 3.866 -0.1444 -0.5432 0.0584 7177TIP3 H178105 4.504 6.785 3.904 -0.1765 -3.0259 -0.6077 7177TIP3 H278106 4.618 6.884 3.894 -1.4472 -0.9880 3.1603 7178TIP3 OH278107 2.357 9.564 10.266 -0.0931 -0.3992 0.4588 7178TIP3 H178108 2.337 9.655 10.246 -0.9664 -1.1481 -2.5271 7178TIP3 H278109 2.446 9.551 10.235 -0.0739 -0.6253 0.6056 7179TIP3 OH278110 2.102 11.424 11.272 0.0819 0.3221 0.0576 7179TIP3 H178111 2.180 11.368 11.267 0.1434 0.3005 0.9803 7179TIP3 H278112 2.073 11.434 11.182 -0.0530 -1.3873 -0.1281 7180TIP3 OH278113 3.213 7.707 10.562 -0.5974 0.4547 0.0279 7180TIP3 H178114 3.161 7.764 10.505 -0.4915 0.2931 -0.2352 7180TIP3 H278115 3.173 7.621 10.552 0.9078 -0.1131 -1.7394 7181TIP3 OH278116 1.631 7.112 8.727 -0.7574 -0.8040 -0.0093 7181TIP3 H178117 1.634 7.021 8.696 0.7964 -0.5636 -0.6603 7181TIP3 H278118 1.662 7.108 8.817 2.5183 -0.6268 -0.9838 7182TIP3 OH278119 6.731 11.545 9.375 -0.0249 0.4410 -0.9674 7182TIP3 H178120 6.759 11.461 9.339 -0.7074 -0.1224 -0.2178 7182TIP3 H278121 6.643 11.529 9.408 1.7699 -0.2728 4.4483 7183TIP3 OH278122 11.646 11.015 9.106 -0.1714 0.5005 -0.4094 7183TIP3 H178123 11.606 11.023 9.019 0.9136 0.6497 -0.9143 7183TIP3 H278124 11.574 11.032 9.167 -0.9656 0.3454 -1.2684 7184TIP3 OH278125 4.630 6.416 8.960 -0.6026 0.2799 -0.5929 7184TIP3 H178126 4.689 6.350 8.922 -0.6761 -1.1843 1.6265 7184TIP3 H278127 4.594 6.462 8.884 2.8894 0.8642 -2.1126 7185TIP3 OH278128 4.928 8.864 1.259 -0.0584 -0.4178 0.3208 7185TIP3 H178129 4.945 8.928 1.191 1.7156 -0.1085 0.9966 7185TIP3 H278130 4.853 8.814 1.227 -0.8641 1.3380 -0.6636 7186TIP3 OH278131 9.471 3.745 11.316 -0.0973 -0.4069 -0.3911 7186TIP3 H178132 9.449 3.652 11.314 -0.0246 -0.4554 0.6191 7186TIP3 H278133 9.560 3.748 11.351 -0.8885 0.1481 1.7022 7187TIP3 OH278134 8.244 9.062 10.199 -0.0258 0.3423 -0.1537 7187TIP3 H178135 8.253 8.977 10.157 1.9361 1.7971 -3.0385 7187TIP3 H278136 8.169 9.103 10.155 1.2958 1.4350 -1.4508 7188TIP3 OH278137 4.272 7.221 11.116 -0.1627 0.6379 -0.2688 7188TIP3 H178138 4.249 7.165 11.191 0.7070 -1.3489 -1.4029 7188TIP3 H278139 4.245 7.309 11.143 1.3945 0.2858 2.9492 7189TIP3 OH278140 8.618 6.121 9.154 -0.5938 0.6415 -0.3123 7189TIP3 H178141 8.598 6.098 9.245 0.2270 1.8932 0.2262 7189TIP3 H278142 8.607 6.040 9.105 -0.6787 -0.1511 0.9718 7190TIP3 OH278143 0.886 2.627 10.077 0.3018 0.1776 0.4308 7190TIP3 H178144 0.885 2.685 10.001 0.2083 -0.4173 -0.0255 7190TIP3 H278145 0.795 2.626 10.108 -0.0863 -1.1573 -0.6704 7191TIP3 OH278146 8.345 8.092 1.417 -0.2703 -0.7631 -0.2498 7191TIP3 H178147 8.379 8.008 1.386 -2.5417 -2.2742 1.0230 7191TIP3 H278148 8.286 8.120 1.347 -1.5162 -1.6081 0.4257 7192TIP3 OH278149 1.295 11.485 9.277 -0.4289 -0.2935 -0.0721 7192TIP3 H178150 1.232 11.539 9.326 -2.0508 -1.8513 -0.3663 7192TIP3 H278151 1.328 11.423 9.342 -0.8796 -0.9137 -0.4368 7193TIP3 OH278152 2.136 3.265 10.621 0.1099 -0.3884 0.4455 7193TIP3 H178153 2.044 3.287 10.608 0.0878 -1.4912 -1.7080 7193TIP3 H278154 2.177 3.348 10.644 -1.1601 0.4359 -0.1274 7194TIP3 OH278155 11.447 5.275 10.739 0.3257 0.1576 0.1479 7194TIP3 H178156 11.514 5.311 10.796 0.7844 -1.1881 0.5071 7194TIP3 H278157 11.451 5.180 10.754 -0.5728 -0.0926 -0.9970 7195TIP3 OH278158 7.971 7.623 9.003 -0.5828 -0.8442 0.4650 7195TIP3 H178159 7.998 7.613 8.911 0.9813 -0.1773 0.8288 7195TIP3 H278160 8.003 7.544 9.046 -1.3498 -1.1746 0.4628 7196TIP3 OH278161 11.406 6.079 12.258 0.6988 -0.2177 -0.0734 7196TIP3 H178162 11.420 6.165 12.219 -0.0022 -0.2733 -0.4632 7196TIP3 H278163 11.445 6.018 12.196 -2.2215 -0.4775 -1.8135 7197TIP3 OH278164 9.462 4.731 10.368 -0.3857 -0.0039 0.3288 7197TIP3 H178165 9.368 4.729 10.388 -0.2730 1.3040 1.0785 7197TIP3 H278166 9.488 4.822 10.382 0.9033 -0.2437 -0.3510 7198TIP3 OH278167 7.933 1.995 10.016 0.3062 -0.4720 0.0563 7198TIP3 H178168 7.906 1.998 10.108 0.7349 0.7315 0.1563 7198TIP3 H278169 7.907 1.908 9.987 -1.4570 -0.2568 0.8251 7199TIP3 OH278170 4.540 10.589 9.825 0.8073 0.0978 -0.2662 7199TIP3 H178171 4.505 10.657 9.768 -0.4872 0.2059 0.6179 7199TIP3 H278172 4.626 10.569 9.788 -0.3018 -0.4558 -2.7796 7200TIP3 OH278173 9.344 4.864 8.908 0.2348 -0.5210 -0.2764 7200TIP3 H178174 9.438 4.859 8.926 0.0833 -1.5337 0.3247 7200TIP3 H278175 9.332 4.815 8.827 0.0439 -1.6369 0.4142 7201TIP3 OH278176 0.385 0.780 9.359 0.0723 -0.1267 0.1898 7201TIP3 H178177 0.445 0.726 9.308 2.1404 0.9107 1.4232 7201TIP3 H278178 0.419 0.869 9.350 0.4787 0.1238 3.2148 7202TIP3 OH278179 2.112 9.856 10.644 0.3866 -0.1074 -0.1574 7202TIP3 H178180 2.052 9.831 10.714 -0.6265 0.2703 -0.8583 7202TIP3 H278181 2.189 9.803 10.658 0.7026 0.8117 1.9480 7203TIP3 OH278182 6.305 3.148 10.620 0.7401 -0.5120 -0.1988 7203TIP3 H178183 6.293 3.230 10.667 1.0086 -0.7658 0.3248 7203TIP3 H278184 6.265 3.163 10.535 0.3542 -0.0021 0.0649 7204TIP3 OH278185 5.417 8.157 10.144 -0.2411 0.4436 0.0571 7204TIP3 H178186 5.374 8.157 10.059 0.1595 -0.0344 -0.1526 7204TIP3 H278187 5.471 8.078 10.143 1.9786 1.9078 -0.3618 7205TIP3 OH278188 5.524 0.171 10.267 0.9502 -0.1381 0.1211 7205TIP3 H178189 5.539 0.104 10.334 2.6646 -0.2713 -0.3525 7205TIP3 H278190 5.539 0.254 10.313 -0.1724 -0.1024 0.4540 7206TIP3 OH278191 8.295 3.274 12.864 -0.4326 -0.5662 -0.6190 7206TIP3 H178192 8.358 3.202 12.858 0.8973 0.3872 0.8357 7206TIP3 H278193 8.224 3.249 12.805 0.0673 -2.9496 -0.3385 7207TIP3 OH278194 0.381 11.047 9.801 0.2403 0.0864 -0.1549 7207TIP3 H178195 0.385 10.962 9.758 2.8402 0.7823 -1.5522 7207TIP3 H278196 0.406 11.030 9.891 -0.4333 -0.7717 -0.1216 7208TIP3 OH278197 6.453 3.117 11.345 -0.2416 -0.8903 0.1607 7208TIP3 H178198 6.495 3.203 11.345 -2.0816 0.0644 0.7724 7208TIP3 H278199 6.502 3.066 11.410 -1.1432 0.8231 2.2954 7209TIP3 OH278200 4.552 5.954 11.833 0.6593 0.4589 0.3894 7209TIP3 H178201 4.606 5.892 11.783 3.7883 0.3553 3.5425 7209TIP3 H278202 4.507 5.899 11.897 -1.2139 0.8881 -0.4966 7210TIP3 OH278203 3.881 8.144 13.284 -0.0333 -0.2755 0.5454 7210TIP3 H178204 3.834 8.172 13.206 -1.6891 -2.0126 0.8462 7210TIP3 H278205 3.854 8.206 13.352 0.9659 0.8898 -0.0842 7211TIP3 OH278206 2.045 1.329 10.871 0.2667 0.1765 -0.5691 7211TIP3 H178207 2.095 1.248 10.874 0.1691 0.0201 -2.1055 7211TIP3 H278208 1.994 1.323 10.790 -0.5624 1.3020 -0.1648 7212TIP3 OH278209 1.691 9.866 2.126 -0.2038 0.4040 0.0148 7212TIP3 H178210 1.695 9.778 2.163 -2.1964 1.2229 2.4032 7212TIP3 H278211 1.780 9.900 2.135 0.3238 -0.9401 0.0864 7213TIP3 OH278212 9.000 10.037 12.356 0.0483 -0.1332 0.0601 7213TIP3 H178213 9.061 10.057 12.285 0.2480 -0.5864 0.0964 7213TIP3 H278214 8.936 9.978 12.316 -0.1066 -0.0199 0.1398 7214TIP3 OH278215 0.830 8.806 13.333 0.5047 0.5933 0.3058 7214TIP3 H178216 0.822 8.839 13.243 2.2827 -1.0809 -0.5340 7214TIP3 H278217 0.759 8.742 13.342 -0.1472 1.3104 0.3831 7215TIP3 OH278218 2.310 6.485 9.409 -0.0641 0.0465 0.3695 7215TIP3 H178219 2.323 6.393 9.386 -0.7439 -0.6101 2.3830 7215TIP3 H278220 2.239 6.484 9.474 0.3642 1.9267 0.9342 7216TIP3 OH278221 2.004 7.248 11.048 -0.2866 -0.0650 0.1510 7216TIP3 H178222 1.982 7.265 11.139 -1.1383 -0.3779 0.0144 7216TIP3 H278223 2.079 7.189 11.051 0.1517 0.5018 0.6390 7217TIP3 OH278224 0.220 4.009 9.553 0.0107 -0.0341 -0.3480 7217TIP3 H178225 0.282 4.049 9.614 1.6086 -1.5659 -0.8839 7217TIP3 H278226 0.179 4.084 9.509 -1.1942 1.1379 2.4660 7218TIP3 OH278227 10.453 10.223 13.276 0.5539 -0.2334 -0.5008 7218TIP3 H178228 10.471 10.189 13.364 -0.6997 -0.2220 -0.2218 7218TIP3 H278229 10.422 10.313 13.291 -0.6872 -0.5823 -0.8521 7219TIP3 OH278230 10.570 10.241 11.187 0.5162 0.4297 -0.6618 7219TIP3 H178231 10.574 10.225 11.092 0.5688 -0.1235 -0.5683 7219TIP3 H278232 10.476 10.244 11.206 0.3541 -3.3501 -0.1207 7220TIP3 OH278233 1.119 2.036 10.963 0.2801 -0.2156 0.1003 7220TIP3 H178234 1.194 2.092 10.982 0.3447 -0.8119 1.8025 7220TIP3 H278235 1.043 2.088 10.989 0.2345 -0.3300 0.1973 7221TIP3 OH278236 2.861 8.209 8.908 0.0877 0.5735 -0.1527 7221TIP3 H178237 2.815 8.252 8.836 -0.6438 1.4986 0.8513 7221TIP3 H278238 2.917 8.277 8.945 -0.4727 0.4567 0.9331 7222TIP3 OH278239 2.822 2.290 9.282 -0.0056 -0.4337 0.0495 7222TIP3 H178240 2.744 2.237 9.300 -1.4687 1.2625 -0.9953 7222TIP3 H278241 2.797 2.346 9.209 0.7789 2.9456 2.1217 7223TIP3 OH278242 2.053 8.248 9.657 -0.5081 -0.0680 -0.7375 7223TIP3 H178243 2.046 8.207 9.743 0.3045 -0.3507 -0.7941 7223TIP3 H278244 1.975 8.303 9.650 -1.2655 -1.0617 -0.3699 7224TIP3 OH278245 5.879 3.796 3.289 0.4104 0.2276 0.1121 7224TIP3 H178246 5.947 3.734 3.314 -0.7969 -1.0715 0.3015 7224TIP3 H278247 5.830 3.811 3.370 -0.1736 0.3199 -0.2555 7225TIP3 OH278248 6.817 8.358 9.888 -0.0402 0.1779 0.1713 7225TIP3 H178249 6.851 8.390 9.972 0.7795 -0.2504 0.0225 7225TIP3 H278250 6.863 8.410 9.822 -1.9399 1.7084 -0.0154 7226TIP3 OH278251 2.430 1.343 12.316 -0.2621 0.3958 0.0789 7226TIP3 H178252 2.378 1.369 12.392 0.1544 -1.3022 0.9885 7226TIP3 H278253 2.497 1.411 12.309 -1.9548 2.0952 -0.5243 7227TIP3 OH278254 3.678 10.035 11.098 -0.1249 0.1409 -0.1309 7227TIP3 H178255 3.687 10.108 11.038 -0.8050 -0.0582 -0.4870 7227TIP3 H278256 3.679 9.957 11.042 0.5316 -0.1184 0.2383 7228TIP3 OH278257 2.053 8.256 10.753 -0.7319 -0.0747 -0.2090 7228TIP3 H178258 1.962 8.242 10.727 -0.9017 -1.9695 1.1691 7228TIP3 H278259 2.102 8.188 10.707 -0.2415 -0.0299 0.2408 7229TIP3 OH278260 7.240 9.477 1.849 0.4644 -0.1673 0.1078 7229TIP3 H178261 7.273 9.560 1.883 1.6685 -0.5593 -0.0541 7229TIP3 H278262 7.156 9.464 1.892 1.2861 0.0498 1.8404 7230TIP3 OH278263 4.562 8.366 10.481 0.0130 0.0649 0.0068 7230TIP3 H178264 4.484 8.362 10.426 -0.1796 -0.8602 0.3317 7230TIP3 H278265 4.582 8.274 10.501 1.3999 0.2727 -0.3781 7231TIP3 OH278266 7.539 9.498 11.009 0.0332 0.4939 0.7759 7231TIP3 H178267 7.594 9.480 10.932 -1.9468 0.4744 -0.7268 7231TIP3 H278268 7.521 9.412 11.046 0.5539 0.4567 0.9467 7232TIP3 OH278269 1.470 5.358 1.333 -0.0648 -0.0841 0.5188 7232TIP3 H178270 1.390 5.365 1.385 -0.7994 1.4023 -0.7311 7232TIP3 H278271 1.452 5.289 1.269 -0.6552 0.7158 -0.2079 7233TIP3 OH278272 8.564 10.347 12.106 -0.2063 0.1933 -0.5434 7233TIP3 H178273 8.632 10.290 12.141 0.5512 1.3709 -0.0472 7233TIP3 H278274 8.495 10.287 12.077 0.6659 -0.9751 -0.2688 7234TIP3 OH278275 9.386 7.061 9.020 0.6263 0.1695 0.6730 7234TIP3 H178276 9.356 7.146 8.989 -0.2608 0.1195 1.3504 7234TIP3 H278277 9.385 7.068 9.115 3.6959 0.4486 0.7750 7235TIP3 OH278278 0.410 6.900 0.269 -0.0160 -0.2788 -0.7020 7235TIP3 H178279 0.480 6.964 0.272 -0.3064 0.0641 -1.0917 7235TIP3 H278280 0.368 6.914 0.184 0.3688 -1.4682 -1.1139 7236TIP3 OH278281 2.949 7.925 11.945 -0.5863 -0.4252 0.2305 7236TIP3 H178282 2.865 7.898 11.909 -0.3477 -1.5624 0.5025 7236TIP3 H278283 2.990 7.844 11.975 0.6773 0.0813 -0.0456 7237TIP3 OH278284 6.425 5.566 2.613 0.5105 0.0262 -0.0142 7237TIP3 H178285 6.437 5.486 2.562 0.1406 0.1987 -0.3734 7237TIP3 H278286 6.334 5.564 2.640 0.1331 0.9651 -1.1255 7238TIP3 OH278287 4.696 8.504 11.065 -0.6983 0.5557 0.0733 7238TIP3 H178288 4.749 8.456 11.001 -2.5767 -2.9746 0.8876 7238TIP3 H278289 4.720 8.466 11.149 -1.2320 2.1759 0.9947 7239TIP3 OH278290 4.230 6.857 13.257 0.1978 0.2313 0.0936 7239TIP3 H178291 4.252 6.912 13.333 1.8073 -1.1455 0.6900 7239TIP3 H278292 4.246 6.768 13.287 -0.5722 -0.4492 -1.4243 7240TIP3 OH278293 4.259 5.370 10.093 -0.1281 -0.7881 0.7365 7240TIP3 H178294 4.302 5.322 10.164 -1.8657 -3.6070 0.0698 7240TIP3 H278295 4.284 5.322 10.014 -0.1374 0.8432 -0.2937 7241TIP3 OH278296 8.667 7.700 1.321 0.0093 0.2249 0.4194 7241TIP3 H178297 8.762 7.696 1.309 0.0008 -0.2724 0.5070 7241TIP3 H278298 8.654 7.685 1.414 -0.1726 -0.0027 0.3567 7242TIP3 OH278299 10.038 9.416 10.592 0.3270 -0.1653 -0.1669 7242TIP3 H178300 10.086 9.498 10.591 1.0010 -0.5255 0.7886 7242TIP3 H278301 9.961 9.432 10.538 -0.9066 1.9355 2.0110 7243TIP3 OH278302 8.556 1.732 9.292 -0.0465 -0.0955 -0.4668 7243TIP3 H178303 8.520 1.646 9.274 -0.1274 -0.3410 0.7832 7243TIP3 H278304 8.609 1.753 9.215 -2.0144 -0.1459 -1.9136 7244TIP3 OH278305 7.939 3.937 9.938 -0.4393 -0.4612 -0.0163 7244TIP3 H178306 8.028 3.922 9.970 -0.5604 -1.0891 0.0438 7244TIP3 H278307 7.934 4.031 9.925 -0.2055 -0.2490 1.2765 7245TIP3 OH278308 9.162 1.550 8.408 0.1063 -0.0309 0.1503 7245TIP3 H178309 9.207 1.466 8.404 -1.6128 -1.0355 1.0561 7245TIP3 H278310 9.122 1.552 8.494 2.1848 2.8843 1.2294 7246TIP3 OH278311 6.778 0.845 11.500 -0.0540 -0.0764 -0.2058 7246TIP3 H178312 6.743 0.761 11.469 -0.3440 0.2675 -0.8177 7246TIP3 H278313 6.757 0.846 11.593 -1.4942 0.0225 -0.5113 7247TIP3 OH278314 7.049 5.541 11.528 -0.5523 0.2421 0.3402 7247TIP3 H178315 6.970 5.533 11.475 0.8522 -0.6260 -1.7529 7247TIP3 H278316 7.070 5.634 11.526 1.3423 -0.0249 -3.7928 7248TIP3 OH278317 4.377 6.138 10.815 -0.2515 -0.0954 -0.5397 7248TIP3 H178318 4.311 6.202 10.840 1.3639 1.5703 -0.3544 7248TIP3 H278319 4.455 6.164 10.863 0.2288 -2.8539 0.3788 7249TIP3 OH278320 3.584 11.372 9.838 -0.3169 -0.5125 -0.1232 7249TIP3 H178321 3.611 11.284 9.810 -0.5192 -0.9745 1.0556 7249TIP3 H278322 3.504 11.358 9.888 -0.0354 0.2679 0.5805 7250TIP3 OH278323 3.318 3.644 9.680 0.2094 0.4081 -0.1837 7250TIP3 H178324 3.302 3.661 9.773 0.0885 1.2038 -0.3395 7250TIP3 H278325 3.408 3.673 9.665 0.6411 -0.8190 -0.0687 7251TIP3 OH278326 3.495 8.885 11.732 -0.3867 -0.2029 0.3355 7251TIP3 H178327 3.424 8.823 11.753 -0.1915 -0.3836 0.4727 7251TIP3 H278328 3.450 8.965 11.706 -0.7281 -1.2053 -2.5638 7252TIP3 OH278329 7.692 3.812 9.543 0.1426 -0.0758 -0.6444 7252TIP3 H178330 7.714 3.770 9.626 -0.5705 -0.1932 -0.5045 7252TIP3 H278331 7.715 3.905 9.556 1.1991 -0.3074 -0.7609 7253TIP3 OH278332 10.218 3.477 2.850 -0.5461 -0.1698 0.2265 7253TIP3 H178333 10.125 3.456 2.845 -0.9577 1.3709 0.9656 7253TIP3 H278334 10.230 3.515 2.937 1.2674 -2.4903 1.1123 7254TIP3 OH278335 6.705 7.345 10.298 -0.2242 -0.1826 -0.1965 7254TIP3 H178336 6.640 7.294 10.347 -1.3581 -0.0780 -1.5377 7254TIP3 H278337 6.709 7.429 10.344 -0.1085 -0.6214 0.6182 7255TIP3 OH278338 3.603 9.015 8.542 -0.5282 1.0441 -0.2336 7255TIP3 H178339 3.588 8.937 8.490 0.9125 -0.2337 1.1400 7255TIP3 H278340 3.537 9.011 8.612 -0.1695 0.7828 0.0983 7256TIP3 OH278341 0.219 0.706 9.095 0.3148 -0.2297 0.1469 7256TIP3 H178342 0.160 0.650 9.146 -0.7158 0.8791 0.2156 7256TIP3 H278343 0.222 0.665 9.008 -0.5590 -0.3346 0.1510 7257TIP3 OH278344 10.189 4.768 0.699 0.0334 0.5643 0.2944 7257TIP3 H178345 10.253 4.727 0.758 0.1931 0.5791 0.1316 7257TIP3 H278346 10.153 4.841 0.749 -2.6513 -1.6225 1.9081 7258TIP3 OH278347 4.523 9.456 9.072 -0.3397 0.1523 -0.2493 7258TIP3 H178348 4.433 9.431 9.048 -0.1664 1.3348 -2.3397 7258TIP3 H278349 4.576 9.433 8.996 0.7857 1.3607 0.1231 7259TIP3 OH278350 3.327 10.960 12.040 -0.0414 0.0304 -0.1323 7259TIP3 H178351 3.399 10.910 12.004 0.0664 0.7443 -0.9179 7259TIP3 H278352 3.263 10.966 11.969 -0.3364 0.4400 0.1591 7260TIP3 OH278353 2.909 10.345 9.502 -0.1292 -0.5508 -0.9522 7260TIP3 H178354 2.965 10.301 9.566 0.0897 -0.1728 -0.8797 7260TIP3 H278355 2.935 10.306 9.418 0.2355 -0.3944 -0.9168 7261TIP3 OH278356 6.147 7.838 9.037 0.1172 0.2026 -0.4791 7261TIP3 H178357 6.220 7.893 9.008 1.1919 -0.2077 1.3219 7261TIP3 H278358 6.068 7.889 9.015 0.9819 1.2415 -1.2630 7262TIP3 OH278359 10.215 11.382 12.963 -0.9712 1.0549 0.4395 7262TIP3 H178360 10.194 11.388 13.056 -0.7009 1.0874 0.4991 7262TIP3 H278361 10.304 11.346 12.961 -1.2503 0.3657 0.1800 7263TIP3 OH278362 1.969 7.136 8.941 -0.1219 -0.3262 -0.5177 7263TIP3 H178363 2.012 7.221 8.954 0.3309 -0.5599 -0.4401 7263TIP3 H278364 2.019 7.076 8.997 -0.2837 -0.6901 -0.7615 7264TIP3 OH278365 1.848 9.200 0.858 -0.2187 0.5865 -0.5231 7264TIP3 H178366 1.830 9.186 0.765 0.1796 1.2021 -0.6965 7264TIP3 H278367 1.839 9.294 0.870 2.5846 0.9438 -0.5891 7265TIP3 OH278368 1.918 3.859 9.106 -0.0889 -0.3025 0.0856 7265TIP3 H178369 1.876 3.944 9.115 0.8004 0.4726 -2.1959 7265TIP3 H278370 1.958 3.841 9.191 0.4787 2.0200 0.3540 7266TIP3 OH278371 1.267 11.270 10.765 -0.4829 0.9433 -0.1380 7266TIP3 H178372 1.215 11.223 10.831 0.7927 0.0767 0.2730 7266TIP3 H278373 1.333 11.208 10.737 0.2136 1.9575 -0.8093 7267TIP3 OH278374 11.134 7.336 9.020 0.1660 0.1862 -0.1056 7267TIP3 H178375 11.065 7.379 9.070 -1.3355 -1.4466 -0.6508 7267TIP3 H278376 11.209 7.330 9.080 -0.3366 1.5295 0.6756 7268TIP3 OH278377 5.961 4.595 3.594 0.0557 -0.1969 -0.2238 7268TIP3 H178378 5.878 4.616 3.637 -1.0862 0.5481 -2.6159 7268TIP3 H278379 6.002 4.680 3.579 -0.0679 -0.3272 -1.4368 7269TIP3 OH278380 7.521 1.571 11.656 -0.0513 -0.2014 -0.1650 7269TIP3 H178381 7.507 1.476 11.659 0.5823 -0.3345 -1.0842 7269TIP3 H278382 7.612 1.582 11.683 0.5135 -0.0480 -2.0158 7270TIP3 OH278383 3.908 9.767 0.269 0.0938 0.2959 -0.0918 7270TIP3 H178384 3.862 9.727 0.195 1.8048 -0.8065 -0.6088 7270TIP3 H278385 3.999 9.741 0.258 0.4867 0.5187 2.1375 7271TIP3 OH278386 7.780 0.497 9.044 -0.1897 -0.5152 -0.4853 7271TIP3 H178387 7.690 0.465 9.052 -1.0405 1.5189 -1.3158 7271TIP3 H278388 7.825 0.429 8.993 -1.9972 -0.3280 -2.4743 7272TIP3 OH278389 0.822 0.797 1.662 -0.3085 -0.1214 0.6709 7272TIP3 H178390 0.736 0.774 1.700 -0.2211 0.4247 1.2225 7272TIP3 H278391 0.855 0.715 1.626 -1.2444 -0.2573 0.0911 7273TIP3 OH278392 6.860 1.089 8.910 -0.0886 -0.2148 -0.0581 7273TIP3 H178393 6.813 1.011 8.940 -1.3470 0.5891 0.1359 7273TIP3 H278394 6.944 1.055 8.878 -0.5824 -1.6402 0.0617 7274TIP3 OH278395 2.858 8.285 10.670 0.1410 -0.5767 -0.7150 7274TIP3 H178396 2.788 8.224 10.695 0.8450 -1.9560 -1.9764 7274TIP3 H278397 2.909 8.298 10.750 0.4479 -2.3041 -0.6019 7275TIP3 OH278398 8.786 10.580 12.654 -0.6644 0.0433 0.6633 7275TIP3 H178399 8.823 10.575 12.742 3.0326 0.5931 -0.6685 7275TIP3 H278400 8.818 10.664 12.619 -1.4878 -0.4353 -1.4241 7276TIP3 OH278401 4.432 6.114 11.416 -0.1309 0.2014 0.0743 7276TIP3 H178402 4.438 6.120 11.320 0.2236 1.2363 0.1505 7276TIP3 H278403 4.396 6.027 11.432 0.1337 -0.1201 -0.9891 7277TIP3 OH278404 1.584 3.945 13.118 -0.1591 -0.0974 -0.7033 7277TIP3 H178405 1.657 3.949 13.055 0.1431 -1.6049 -0.4836 7277TIP3 H278406 1.572 3.852 13.134 -1.9768 0.1394 -0.5155 7278TIP3 OH278407 3.652 2.611 13.340 -0.1219 -0.4021 0.0644 7278TIP3 H178408 3.686 2.607 13.251 0.9786 0.6197 0.4144 7278TIP3 H278409 3.706 2.549 13.389 -0.0859 -0.2537 0.2138 7279TIP3 OH278410 1.492 1.572 10.650 -0.1294 0.3095 0.3711 7279TIP3 H178411 1.577 1.610 10.670 -0.2381 0.8396 -0.1450 7279TIP3 H278412 1.428 1.637 10.679 -0.3282 0.3366 -0.1139 7280TIP3 OH278413 5.472 8.365 13.352 0.3389 0.0305 -0.0258 7280TIP3 H178414 5.467 8.460 13.338 -0.3508 -0.1215 -0.9681 7280TIP3 H278415 5.563 8.348 13.376 0.7408 0.7978 -0.9629 7281TIP3 OH278416 6.001 4.352 0.203 0.0800 -0.0953 0.2505 7281TIP3 H178417 5.961 4.268 0.227 -1.4750 -0.0200 -1.8006 7281TIP3 H278418 5.928 4.414 0.204 0.1881 0.2053 -2.9050 7282TIP3 OH278419 3.157 7.993 1.849 -0.2002 -0.7772 -0.1060 7282TIP3 H178420 3.143 7.912 1.801 -2.6182 0.0947 -1.0226 7282TIP3 H278421 3.206 8.049 1.788 -0.6334 -0.7172 -0.3996 7283TIP3 OH278422 11.514 5.081 4.558 -0.5851 0.1194 0.3759 7283TIP3 H178423 11.443 5.029 4.519 0.3085 -2.1313 1.5847 7283TIP3 H278424 11.491 5.088 4.650 -0.1143 0.9916 0.4411 7284TIP3 OH278425 1.306 8.557 9.141 -0.5203 -0.7547 0.2427 7284TIP3 H178426 1.247 8.512 9.082 -2.5257 1.1463 0.6623 7284TIP3 H278427 1.350 8.623 9.087 -1.8425 0.5203 0.6520 7285TIP3 OH278428 1.971 9.011 9.246 -0.1641 0.6079 -0.4056 7285TIP3 H178429 2.017 8.960 9.180 -2.2343 0.3039 -1.7261 7285TIP3 H278430 1.918 8.946 9.293 -1.1590 1.2209 -0.6436 7286TIP3 OH278431 8.700 6.876 9.706 -0.8034 0.1346 0.7532 7286TIP3 H178432 8.608 6.850 9.717 -1.0256 0.2694 -0.5862 7286TIP3 H278433 8.695 6.967 9.677 -0.2840 -0.1117 -0.1251 7287TIP3 OH278434 3.610 11.588 11.086 -0.1071 0.8262 -0.8221 7287TIP3 H178435 3.695 11.600 11.128 -0.9398 1.4143 0.7774 7287TIP3 H278436 3.562 11.668 11.106 -0.8605 0.7557 -2.2140 7288TIP3 OH278437 0.395 7.901 10.326 -0.4888 -0.3656 -0.2180 7288TIP3 H178438 0.461 7.868 10.265 -0.6763 -3.7561 1.1876 7288TIP3 H278439 0.438 7.973 10.372 0.8877 -0.0927 -1.8376 7289TIP3 OH278440 3.635 6.205 0.290 0.2425 -0.3119 -0.0870 7289TIP3 H178441 3.620 6.184 0.198 -0.4077 -0.4144 0.0346 7289TIP3 H278442 3.725 6.237 0.293 1.1588 -2.6482 -0.3803 7290TIP3 OH278443 5.192 0.620 0.834 0.5045 0.0046 0.4024 7290TIP3 H178444 5.269 0.602 0.780 1.0574 0.1751 1.1158 7290TIP3 H278445 5.118 0.611 0.774 0.9581 -1.6308 0.0451 7291TIP3 OH278446 2.354 0.133 9.118 -0.0481 0.1048 -0.3506 7291TIP3 H178447 2.259 0.120 9.122 0.1231 -0.8793 1.7802 7291TIP3 H278448 2.390 0.065 9.175 1.7748 2.0593 0.9861 7292TIP3 OH278449 4.690 5.934 9.686 0.4317 0.4286 -0.3240 7292TIP3 H178450 4.699 6.000 9.617 0.4531 -0.3045 -1.0373 7292TIP3 H278451 4.646 5.861 9.643 -2.3910 1.0998 1.1997 7293TIP3 OH278452 1.876 6.624 1.341 0.2546 0.0911 -0.3238 7293TIP3 H178453 1.871 6.692 1.273 2.5955 2.0024 1.2904 7293TIP3 H278454 1.785 6.614 1.370 -0.1918 2.5336 -0.6485 7294TIP3 OH278455 2.544 5.672 10.268 -0.2541 -0.2955 -0.3690 7294TIP3 H178456 2.588 5.753 10.244 1.0675 -0.2446 1.9188 7294TIP3 H278457 2.499 5.693 10.350 -0.8383 -1.5605 -0.3468 7295TIP3 OH278458 11.486 7.250 10.646 -0.3357 -0.3192 -0.4967 7295TIP3 H178459 11.462 7.341 10.629 0.4170 -0.0156 0.0198 7295TIP3 H278460 11.413 7.214 10.697 0.4021 0.7000 1.3949 7296TIP3 OH278461 2.690 1.301 11.639 -0.0983 -0.4410 0.3334 7296TIP3 H178462 2.730 1.383 11.613 0.0820 -0.8995 -0.8680 7296TIP3 H278463 2.746 1.233 11.601 -0.9411 -1.1022 0.2448 7297TIP3 OH278464 2.403 1.917 13.544 -0.0534 -0.4611 -0.3677 7297TIP3 H178465 2.415 1.888 13.453 -2.0906 -0.7683 -0.5779 7297TIP3 H278466 2.422 1.840 13.597 1.0705 -0.2999 -0.5066 7298TIP3 OH278467 6.408 11.439 0.308 -0.3889 0.3431 -0.1973 7298TIP3 H178468 6.385 11.509 0.369 -0.8502 -0.4147 0.5226 7298TIP3 H278469 6.503 11.438 0.307 -0.3708 0.1927 0.7342 7299TIP3 OH278470 3.663 6.594 3.004 -0.0068 -0.5670 -0.3143 7299TIP3 H178471 3.714 6.673 2.992 1.1712 -1.1432 0.7170 7299TIP3 H278472 3.606 6.612 3.079 0.6258 -0.8499 0.2474 7300TIP3 OH278473 4.216 0.512 4.786 -0.1298 -0.5945 -0.4609 7300TIP3 H178474 4.184 0.459 4.859 -1.0308 0.7433 0.1780 7300TIP3 H278475 4.251 0.591 4.828 -0.6515 0.1916 -1.4639 7301TIP3 OH278476 8.233 9.588 10.993 -0.3047 0.3028 0.3022 7301TIP3 H178477 8.259 9.528 11.063 -1.4769 0.2002 0.6726 7301TIP3 H278478 8.206 9.668 11.039 -2.7994 -0.3754 0.1611 7302TIP3 OH278479 6.443 10.765 0.234 0.1421 -0.1488 0.4123 7302TIP3 H178480 6.358 10.726 0.215 0.2006 -0.2094 0.2728 7302TIP3 H278481 6.422 10.853 0.268 0.0401 0.0038 -0.0376 7303TIP3 OH278482 4.074 6.623 11.479 -0.6407 0.3440 0.2529 7303TIP3 H178483 4.148 6.684 11.479 0.1186 -0.5556 0.0794 7303TIP3 H278484 4.092 6.563 11.551 -0.1198 -1.1193 -1.0325 7304TIP3 OH278485 2.614 9.753 10.270 0.5084 -0.1943 -0.7821 7304TIP3 H178486 2.613 9.762 10.365 1.7764 -1.1792 -0.6542 7304TIP3 H278487 2.556 9.823 10.239 -0.5038 -0.3170 0.7315 7305TIP3 OH278488 9.278 4.108 10.672 1.0151 0.3961 -0.0657 7305TIP3 H178489 9.256 4.188 10.625 -0.8657 0.9145 1.5380 7305TIP3 H278490 9.273 4.039 10.606 -1.1727 1.1257 -0.7640 7306TIP3 OH278491 5.975 10.002 11.475 -0.6464 0.3565 0.7135 7306TIP3 H178492 6.013 9.948 11.544 -1.7890 -0.2065 0.9356 7306TIP3 H278493 5.898 9.953 11.446 -1.2418 1.4652 0.3341 7307TIP3 OH278494 2.718 4.662 11.924 -0.1394 -0.3572 0.1711 7307TIP3 H178495 2.780 4.607 11.972 -1.8597 -1.0366 1.7497 7307TIP3 H278496 2.662 4.601 11.877 -2.5471 -0.1704 2.5312 7308TIP3 OH278497 9.808 1.144 9.548 -0.4678 -0.4616 -0.2695 7308TIP3 H178498 9.888 1.102 9.517 0.5701 -0.9032 2.7047 7308TIP3 H278499 9.815 1.235 9.517 -0.1626 -1.0951 -2.2243 7309TIP3 OH278500 6.135 11.103 8.901 0.1231 -0.0346 0.4124 7309TIP3 H178501 6.162 11.043 8.970 1.2072 0.5617 0.5438 7309TIP3 H278502 6.116 11.047 8.826 -1.3460 -0.7156 1.2611 7310TIP3 OH278503 3.466 0.618 8.518 0.1404 0.0820 0.6656 7310TIP3 H178504 3.388 0.564 8.523 -0.2431 0.6583 1.0555 7310TIP3 H278505 3.536 0.564 8.556 0.0584 -0.6440 -0.1935 7311TIP3 OH278506 7.029 2.559 9.971 0.2300 0.6014 0.1523 7311TIP3 H178507 7.058 2.646 9.943 -0.3222 1.0297 0.8661 7311TIP3 H278508 7.092 2.499 9.932 -0.5466 1.1390 -2.0764 7312TIP3 OH278509 1.330 9.270 13.108 -0.4188 0.2609 -0.4740 7312TIP3 H178510 1.267 9.322 13.157 1.5408 1.5489 0.8049 7312TIP3 H278511 1.397 9.247 13.171 0.4977 -0.9186 -1.8156 7313TIP3 OH278512 6.708 8.999 2.099 -0.2614 -0.2669 -0.6994 7313TIP3 H178513 6.800 9.019 2.083 -0.1818 -0.0842 -0.0491 7313TIP3 H278514 6.672 9.081 2.134 -0.3994 -0.6586 0.1038 7314TIP3 OH278515 2.016 1.791 4.887 0.0427 -0.2342 0.0092 7314TIP3 H178516 1.978 1.864 4.934 0.1098 0.5708 -1.1555 7314TIP3 H278517 2.078 1.752 4.949 -0.0586 0.6337 0.6631 7315TIP3 OH278518 1.468 9.655 12.304 -0.1159 0.5448 0.0867 7315TIP3 H178519 1.547 9.709 12.296 -0.1330 1.1007 2.6374 7315TIP3 H278520 1.435 9.675 12.392 -3.3966 0.6877 -1.0673 7316TIP3 OH278521 1.019 0.140 10.405 -0.0117 -0.0576 0.2533 7316TIP3 H178522 0.974 0.202 10.347 0.9033 0.2118 -0.1944 7316TIP3 H278523 0.996 0.054 10.371 1.4500 0.0999 -1.3162 7317TIP3 OH278524 1.421 4.648 9.802 -0.3584 0.0634 0.0739 7317TIP3 H178525 1.498 4.697 9.832 -0.5194 0.5034 -0.2182 7317TIP3 H278526 1.399 4.687 9.718 -0.7655 -0.2123 0.0482 7318TIP3 OH278527 5.889 2.686 2.014 0.8373 -0.2323 1.1212 7318TIP3 H178528 5.817 2.732 1.971 0.6013 -2.2547 -0.8676 7318TIP3 H278529 5.910 2.739 2.091 -0.9988 1.8038 0.3114 7319TIP3 OH278530 7.229 8.500 9.669 0.2294 0.2106 0.2301 7319TIP3 H178531 7.216 8.579 9.616 -1.0440 1.2436 1.9932 7319TIP3 H278532 7.165 8.438 9.635 -0.3801 0.7613 0.3543 7320TIP3 OH278533 11.540 2.936 10.068 -0.0152 -0.5041 -0.1845 7320TIP3 H178534 11.465 2.924 10.125 1.7851 1.1350 2.7673 7320TIP3 H278535 11.531 3.024 10.034 1.0966 0.1619 1.1560 7321TIP3 OH278536 2.428 10.146 10.682 -0.3427 0.2823 0.6470 7321TIP3 H178537 2.416 10.145 10.587 0.0868 -0.1135 0.5907 7321TIP3 H278538 2.407 10.235 10.708 -1.3034 0.1650 0.2988 7322TIP3 OH278539 2.643 2.401 8.741 -0.5671 -0.4368 0.3782 7322TIP3 H178540 2.610 2.417 8.653 -0.6805 -1.0269 0.3054 7322TIP3 H278541 2.655 2.488 8.779 1.1879 -0.1114 -0.8372 7323TIP3 OH278542 5.848 1.335 9.646 -0.1061 0.3064 0.1639 7323TIP3 H178543 5.809 1.382 9.573 -0.6664 -2.6347 -1.5776 7323TIP3 H278544 5.784 1.268 9.669 0.9957 -0.2149 1.9206 7324TIP3 OH278545 3.378 0.070 9.347 -0.2300 0.6282 0.1160 7324TIP3 H178546 3.411 0.156 9.320 -1.4046 1.3813 0.9663 7324TIP3 H278547 3.355 0.081 9.440 0.5533 -0.9104 0.5373 7325TIP3 OH278548 1.781 10.596 10.617 -0.1943 0.3963 0.1436 7325TIP3 H178549 1.745 10.548 10.543 -0.2896 0.9951 -0.2119 7325TIP3 H278550 1.857 10.643 10.581 0.0292 0.3361 0.5298 7326TIP3 OH278551 5.945 1.810 9.818 -0.4219 -0.3508 -0.0976 7326TIP3 H178552 6.024 1.755 9.809 -0.6700 -1.0253 1.5871 7326TIP3 H278553 5.873 1.748 9.814 -0.6843 -0.3445 2.6907 7327TIP3 OH278554 6.296 1.873 10.331 -0.1034 0.0391 -0.6237 7327TIP3 H178555 6.313 1.809 10.261 -0.7867 -0.1071 -0.6581 7327TIP3 H278556 6.208 1.853 10.361 -0.0814 0.5670 -0.2007 7328TIP3 OH278557 4.043 9.680 12.478 0.2192 0.4199 -0.1604 7328TIP3 H178558 4.047 9.671 12.383 1.7343 -1.6566 0.0264 7328TIP3 H278559 3.958 9.721 12.494 -1.3361 -1.6955 -2.2724 7329TIP3 OH278560 6.690 6.047 9.589 0.2209 0.4277 -0.0930 7329TIP3 H178561 6.745 5.987 9.639 1.7693 -0.0034 -2.2030 7329TIP3 H278562 6.600 6.019 9.608 0.8290 -1.0401 0.7838 7330TIP3 OH278563 0.380 2.278 11.106 0.2968 -0.1964 0.3330 7330TIP3 H178564 0.366 2.189 11.074 1.2106 0.0590 -0.8407 7330TIP3 H278565 0.430 2.321 11.036 -1.3474 1.6647 0.2303 7331TIP3 OH278566 8.997 9.625 3.428 0.0393 -0.4812 0.0480 7331TIP3 H178567 8.955 9.545 3.396 -0.9996 -0.4030 1.1338 7331TIP3 H278568 9.080 9.596 3.465 -1.5943 -1.6441 3.2377 7332TIP3 OH278569 9.884 9.873 12.746 0.3789 -0.3304 -0.0950 7332TIP3 H178570 9.954 9.812 12.723 -0.7152 -1.7346 0.1910 7332TIP3 H278571 9.808 9.844 12.695 -0.1293 0.9154 -0.0965 7333TIP3 OH278572 0.060 9.668 0.872 0.5502 -0.5653 -0.4066 7333TIP3 H178573 0.041 9.582 0.909 0.0268 0.7534 2.7158 7333TIP3 H278574 0.146 9.690 0.908 -0.2919 1.0837 0.7039 7334TIP3 OH278575 2.782 10.850 9.767 -0.4279 0.5181 -0.9237 7334TIP3 H178576 2.712 10.870 9.705 -1.3477 0.4362 0.0602 7334TIP3 H278577 2.860 10.837 9.712 -0.9264 1.6734 -1.9588 7335TIP3 OH278578 8.239 0.760 10.578 -0.4999 -0.5671 -0.2434 7335TIP3 H178579 8.310 0.818 10.604 -0.3309 -0.0935 -1.6466 7335TIP3 H278580 8.168 0.819 10.553 -0.8628 -1.0012 -0.2511 7336TIP3 OH278581 9.766 5.820 10.709 -0.3326 0.3147 0.2305 7336TIP3 H178582 9.723 5.899 10.742 -0.7438 -0.1563 0.8322 7336TIP3 H278583 9.847 5.852 10.669 -0.6558 1.0765 0.1679 7337TIP3 OH278584 6.797 9.439 11.675 0.7652 -0.2301 -0.0777 7337TIP3 H178585 6.808 9.371 11.608 -0.9862 0.0537 -0.7170 7337TIP3 H278586 6.758 9.393 11.749 0.8274 -0.1703 -0.0089 7338TIP3 OH278587 7.847 6.288 1.138 -0.6526 -0.3249 -0.2048 7338TIP3 H178588 7.828 6.347 1.211 -0.8171 0.6615 -1.0173 7338TIP3 H278589 7.783 6.218 1.147 -0.6375 -0.2431 0.6293 7339TIP3 OH278590 5.276 8.862 10.466 0.5528 0.3875 0.1734 7339TIP3 H178591 5.213 8.901 10.525 1.1892 -1.0177 1.8884 7339TIP3 H278592 5.360 8.873 10.510 1.2313 0.3811 -1.0718 7340TIP3 OH278593 0.104 3.588 10.007 -0.2737 -0.7414 0.3367 7340TIP3 H178594 0.171 3.610 10.073 1.1309 0.6816 -1.4701 7340TIP3 H278595 0.144 3.612 9.924 -2.5248 -1.2220 -0.9506 7341TIP3 OH278596 2.435 1.347 13.480 0.3622 -0.2100 0.7824 7341TIP3 H178597 2.479 1.305 13.553 -0.0327 -1.3830 0.3675 7341TIP3 H278598 2.422 1.277 13.416 1.0190 0.8534 -0.5796 7342TIP3 OH278599 3.933 9.676 1.874 0.2227 -0.1269 -0.2046 7342TIP3 H178600 3.895 9.761 1.852 -0.4367 -0.4210 -0.2402 7342TIP3 H278601 3.907 9.661 1.965 0.0451 -0.4407 -0.3054 7343TIP3 OH278602 9.076 9.869 2.600 0.0336 0.1649 -0.2383 7343TIP3 H178603 9.142 9.938 2.590 -0.2015 0.2941 -0.9692 7343TIP3 H278604 8.993 9.912 2.584 -0.0589 -0.4432 -1.5934 7344TIP3 OH278605 4.978 9.312 8.272 -1.0946 0.9441 0.0496 7344TIP3 H178606 4.907 9.265 8.316 0.0718 0.8503 1.9449 7344TIP3 H278607 5.047 9.247 8.262 -0.1456 1.7570 1.0589 7345TIP3 OH278608 7.245 7.651 9.613 -0.3240 -0.2179 0.4595 7345TIP3 H178609 7.217 7.692 9.694 0.7657 -0.4628 0.9842 7345TIP3 H278610 7.276 7.564 9.639 0.8661 0.0321 -0.0591 7346TIP3 OH278611 3.273 11.464 12.951 -0.3932 0.3944 -0.3436 7346TIP3 H178612 3.207 11.519 12.909 -0.7747 -0.5192 -0.9866 7346TIP3 H278613 3.222 11.405 13.007 -0.2176 -0.8424 -1.4382 7347TIP3 OH278614 4.505 8.460 2.936 0.2602 -0.1786 -0.3099 7347TIP3 H178615 4.577 8.397 2.939 0.3044 -0.1051 0.2370 7347TIP3 H278616 4.480 8.463 2.843 0.8352 -0.3438 -0.4772 7348TIP3 OH278617 2.283 1.809 9.680 0.0665 0.0736 0.0137 7348TIP3 H178618 2.263 1.727 9.635 -0.1137 0.4258 -0.5615 7348TIP3 H278619 2.246 1.877 9.624 0.2906 0.5563 0.4391 7349TIP3 OH278620 5.278 3.915 4.887 -0.1806 0.0680 0.4459 7349TIP3 H178621 5.369 3.941 4.902 0.1754 -1.5770 1.3989 7349TIP3 H278622 5.269 3.831 4.933 -2.0176 -0.0967 -0.1282 7350TIP3 OH278623 3.144 7.832 11.358 -0.7595 -0.0955 -0.6126 7350TIP3 H178624 3.116 7.892 11.428 0.5023 -1.5423 1.2506 7350TIP3 H278625 3.063 7.789 11.329 -1.5461 1.7673 -1.3283 7351TIP3 OH278626 1.626 10.584 10.916 0.3560 0.6419 0.1753 7351TIP3 H178627 1.691 10.614 10.852 0.3848 0.9863 0.3669 7351TIP3 H278628 1.666 10.505 10.954 0.4434 0.5716 -0.0591 7352TIP3 OH278629 2.665 11.533 11.732 0.4520 -0.4209 -0.6092 7352TIP3 H178630 2.668 11.464 11.666 2.3015 -0.8237 -0.1697 7352TIP3 H278631 2.641 11.612 11.683 -2.3360 -1.4146 -1.0113 7353TIP3 OH278632 2.722 6.062 11.575 -0.9258 0.2189 -0.5548 7353TIP3 H178633 2.781 6.014 11.633 0.5514 1.1613 -1.2104 7353TIP3 H278634 2.751 6.039 11.487 -0.8117 1.5363 -0.8859 7354TIP3 OH278635 0.901 7.456 8.941 -0.0837 -0.1098 0.2094 7354TIP3 H178636 0.893 7.469 9.036 0.7661 -0.2038 0.3048 7354TIP3 H278637 0.976 7.511 8.916 1.2780 -1.9882 0.0111 7355TIP3 OH278638 3.082 9.982 9.463 0.0064 -0.1936 -0.0058 7355TIP3 H178639 2.993 9.956 9.440 0.8249 -2.3886 -0.9736 7355TIP3 H278640 3.099 9.940 9.547 0.2550 -0.0584 0.0140 7356TIP3 OH278641 5.309 3.732 12.352 -0.0270 0.3963 -0.4620 7356TIP3 H178642 5.375 3.699 12.290 -0.3208 0.3415 -0.7492 7356TIP3 H278643 5.290 3.657 12.408 0.3573 0.4914 -0.1994 7357TIP3 OH278644 9.767 6.531 13.568 0.0475 -0.2100 0.3483 7357TIP3 H178645 9.789 6.559 13.479 0.1807 1.1348 0.7876 7357TIP3 H278646 9.813 6.592 13.625 0.3442 -1.3530 1.3583 7358TIP3 OH278647 11.519 1.172 0.926 -0.1671 0.7085 -0.1080 7358TIP3 H178648 11.469 1.091 0.938 -0.8262 1.2247 0.7081 7358TIP3 H278649 11.552 1.194 1.013 2.1352 0.0064 -0.7199 7359TIP3 OH278650 10.349 1.254 10.177 -0.0267 -0.0140 -0.0882 7359TIP3 H178651 10.345 1.287 10.087 1.4597 -1.6121 -0.7940 7359TIP3 H278652 10.437 1.278 10.207 -0.5914 0.7109 1.0567 7360TIP3 OH278653 11.012 3.234 13.080 -0.3601 -0.5429 -0.4731 7360TIP3 H178654 10.928 3.187 13.079 0.3227 -1.8212 -0.8584 7360TIP3 H278655 11.063 3.189 13.147 -0.6084 1.4545 1.1512 7361TIP3 OH278656 2.871 10.490 10.501 -0.4641 -0.1025 -0.0126 7361TIP3 H178657 2.899 10.553 10.434 0.4651 -1.0402 -0.5435 7361TIP3 H278658 2.827 10.421 10.451 -1.7825 0.2646 0.5975 7362TIP3 OH278659 5.790 3.196 10.172 0.7330 0.1492 -0.1082 7362TIP3 H178660 5.739 3.262 10.219 0.6893 -0.7029 1.0750 7362TIP3 H278661 5.879 3.232 10.170 0.6580 0.3627 0.2919 7363TIP3 OH278662 0.397 0.688 10.306 0.1558 0.0018 -0.3042 7363TIP3 H178663 0.313 0.695 10.261 -0.1074 -0.3441 0.1265 7363TIP3 H278664 0.409 0.594 10.319 -0.0106 0.1147 0.7851 7364TIP3 OH278665 5.801 6.593 8.937 -0.0458 0.5024 0.5930 7364TIP3 H178666 5.746 6.564 8.864 -0.9892 -1.9446 2.1256 7364TIP3 H278667 5.819 6.685 8.919 -0.0543 -0.0233 -2.7811 7365TIP3 OH278668 10.854 11.280 10.824 -0.0290 0.3284 -0.1887 7365TIP3 H178669 10.858 11.206 10.884 0.0266 -0.2872 -0.9342 7365TIP3 H278670 10.855 11.240 10.737 -0.9852 1.1561 -0.6011 7366TIP3 OH278671 7.583 5.006 11.945 -0.0774 -0.8092 0.7277 7366TIP3 H178672 7.602 5.079 11.887 0.9653 0.0067 2.0238 7366TIP3 H278673 7.566 4.932 11.887 -1.1326 0.4361 -0.6178 7367TIP3 OH278674 0.785 8.180 12.755 0.5788 0.3727 0.2647 7367TIP3 H178675 0.754 8.103 12.801 1.2491 0.5741 1.0796 7367TIP3 H278676 0.874 8.157 12.726 0.2544 0.3269 -0.7497 7368TIP3 OH278677 4.056 7.818 11.410 -0.0859 -0.5108 0.5818 7368TIP3 H178678 4.050 7.913 11.422 0.8187 -0.5128 1.1038 7368TIP3 H278679 3.972 7.794 11.370 0.0779 0.6439 -0.5172 7369TIP3 OH278680 2.238 7.163 9.527 0.4675 -0.2253 0.1907 7369TIP3 H178681 2.184 7.084 9.524 -0.1264 0.2141 -1.1309 7369TIP3 H278682 2.325 7.131 9.552 0.3602 -1.3704 -0.8509 7370TIP3 OH278683 11.426 10.129 0.979 0.3239 0.2738 0.7914 7370TIP3 H178684 11.493 10.061 0.987 -0.7530 -0.9142 0.0266 7370TIP3 H278685 11.397 10.123 0.888 -0.7458 0.8326 1.0859 7371TIP3 OH278686 3.970 5.593 9.199 0.1338 0.0434 0.3780 7371TIP3 H178687 4.028 5.516 9.204 0.1867 0.1023 0.6775 7371TIP3 H278688 3.998 5.648 9.272 -0.2283 0.1242 0.4548 7372TIP3 OH278689 6.369 8.191 10.527 -0.4719 0.7488 -0.5105 7372TIP3 H178690 6.382 8.143 10.446 0.9153 -0.9032 0.6080 7372TIP3 H278691 6.365 8.123 10.595 -2.2598 2.0145 0.7618 7373TIP3 OH278692 4.295 8.693 12.720 -0.4770 0.3376 0.7022 7373TIP3 H178693 4.207 8.679 12.755 -0.4681 0.3604 0.7333 7373TIP3 H278694 4.330 8.605 12.707 -1.4579 0.2141 -1.7187 7374TIP3 OH278695 2.664 7.538 0.434 0.0802 -0.2453 0.0972 7374TIP3 H178696 2.715 7.492 0.501 -1.6003 -1.6107 0.5219 7374TIP3 H278697 2.681 7.488 0.354 0.3444 0.0371 -0.0246 7375TIP3 OH278698 5.432 6.242 10.405 0.0099 0.5044 0.6472 7375TIP3 H178699 5.490 6.194 10.346 -0.1257 0.1418 0.8025 7375TIP3 H278700 5.470 6.228 10.492 0.1233 0.9098 0.6638 7376TIP3 OH278701 2.467 6.437 13.442 0.3581 -0.4985 -0.2055 7376TIP3 H178702 2.449 6.513 13.388 -0.1450 1.0819 2.0365 7376TIP3 H278703 2.421 6.454 13.524 1.8135 -2.3195 1.0959 7377TIP3 OH278704 8.029 7.096 2.288 -0.1755 0.4744 -0.3257 7377TIP3 H178705 7.986 7.171 2.247 -0.4628 0.1567 -0.6147 7377TIP3 H278706 7.960 7.055 2.340 -0.2022 0.0133 -0.7198 7378TIP3 OH278707 10.515 0.890 8.998 0.5327 -0.2880 0.1964 7378TIP3 H178708 10.527 0.893 8.903 1.2108 -1.6844 0.2140 7378TIP3 H278709 10.430 0.931 9.012 -0.1978 -1.2530 -1.1547 7379TIP3 OH278710 6.230 1.373 9.044 -0.1457 -0.1070 -0.2611 7379TIP3 H178711 6.309 1.371 9.098 -0.6579 -0.3544 0.4913 7379TIP3 H278712 6.166 1.323 9.094 -0.6366 -0.3240 -1.0982 7380TIP3 OH278713 5.612 8.552 8.487 0.1790 0.4145 0.0216 7380TIP3 H178714 5.567 8.531 8.569 2.0330 -0.9234 0.7731 7380TIP3 H278715 5.625 8.467 8.444 1.1104 0.8633 -0.6266 7381TIP3 OH278716 7.969 7.280 10.807 0.0849 0.3786 0.6953 7381TIP3 H178717 7.894 7.268 10.749 0.0337 -1.0161 1.0130 7381TIP3 H278718 8.011 7.361 10.777 -0.9466 0.6152 -0.1430 7382TIP3 OH278719 10.269 7.757 13.204 0.2093 0.3798 -0.5706 7382TIP3 H178720 10.273 7.780 13.112 -0.2826 0.5569 -0.5530 7382TIP3 H278721 10.337 7.809 13.246 1.6100 -0.9787 -1.0793 7383TIP3 OH278722 10.761 7.910 9.869 0.1614 -0.0966 -0.0933 7383TIP3 H178723 10.699 7.841 9.894 -2.4412 1.9707 -0.4046 7383TIP3 H278724 10.797 7.880 9.785 -0.2304 -1.4971 0.2155 7384TIP3 OH278725 8.899 10.101 4.406 -0.3184 -0.2237 -0.5484 7384TIP3 H178726 8.892 10.007 4.420 -1.7359 0.0492 0.8669 7384TIP3 H278727 8.978 10.127 4.453 -0.5752 -0.5472 0.0745 7385TIP3 OH278728 10.985 8.766 9.976 0.2668 0.0940 0.2193 7385TIP3 H178729 10.989 8.811 9.891 -1.6360 1.2003 0.6534 7385TIP3 H278730 11.055 8.701 9.972 1.7327 1.6578 -1.2936 7386TIP3 OH278731 9.912 3.643 11.265 0.2004 -0.2738 -0.1705 7386TIP3 H178732 9.890 3.708 11.333 1.4635 0.4822 -0.4512 7386TIP3 H278733 9.884 3.559 11.303 -0.4122 0.2918 0.6845 7387TIP3 OH278734 2.879 7.284 9.871 0.3572 -0.1792 0.8589 7387TIP3 H178735 2.898 7.304 9.780 -0.5803 0.7049 0.8412 7387TIP3 H278736 2.785 7.301 9.881 0.4100 -0.4222 1.9447 7388TIP3 OH278737 3.789 7.856 11.280 -0.4899 0.3136 -0.1281 7388TIP3 H178738 3.726 7.834 11.211 -0.4517 -1.7294 0.4014 7388TIP3 H278739 3.842 7.927 11.243 -1.0655 -0.0949 -1.8386 7389TIP3 OH278740 5.928 3.080 9.763 0.1617 0.0951 0.3810 7389TIP3 H178741 5.854 3.079 9.824 -0.7850 -0.1187 -0.7419 7389TIP3 H278742 5.936 3.172 9.738 0.5075 0.1727 0.7769 7390TIP3 OH278743 6.930 8.715 9.504 -0.0930 -0.0300 0.0553 7390TIP3 H178744 6.916 8.682 9.593 -1.5832 1.3426 0.3796 7390TIP3 H278745 6.925 8.810 9.513 2.6076 0.3154 -1.0609 7391TIP3 OH278746 11.438 10.024 10.925 -0.1779 -0.4386 0.3342 7391TIP3 H178747 11.509 10.028 10.862 -0.9006 1.9856 -0.4429 7391TIP3 H278748 11.371 9.969 10.883 0.2038 -0.5902 -0.0792 7392TIP3 OH278749 0.276 10.432 10.078 -0.0865 0.1777 -0.0148 7392TIP3 H178750 0.270 10.518 10.118 1.7572 0.7296 -0.7942 7392TIP3 H278751 0.364 10.429 10.040 0.9039 -2.9938 2.1276 7393TIP3 OH278752 4.697 11.130 10.030 -0.0359 0.0636 0.6924 7393TIP3 H178753 4.792 11.125 10.022 -0.0149 -0.4236 1.2008 7393TIP3 H278754 4.664 11.108 9.943 0.3201 0.6394 0.4022 7394TIP3 OH278755 8.451 11.235 1.979 -0.0464 0.2156 -0.2950 7394TIP3 H178756 8.540 11.223 1.948 0.1132 0.5929 0.0097 7394TIP3 H278757 8.441 11.172 2.050 1.1727 2.5450 2.0954 7395TIP3 OH278758 1.609 9.393 9.331 -0.3844 0.5413 -0.4210 7395TIP3 H178759 1.621 9.409 9.237 -0.2969 -1.0314 -0.7070 7395TIP3 H278760 1.568 9.473 9.364 -1.0452 0.8594 -1.9295 7396TIP3 OH278761 5.366 11.294 11.534 0.2741 0.3732 0.3351 7396TIP3 H178762 5.278 11.331 11.536 1.4521 3.4762 1.2387 7396TIP3 H278763 5.379 11.269 11.443 -1.0730 1.1791 -0.1115 7397TIP3 OH278764 4.871 4.928 11.797 -0.2567 -0.0107 -0.3455 7397TIP3 H178765 4.778 4.933 11.774 -0.5709 0.2002 0.8965 7397TIP3 H278766 4.912 4.999 11.748 -0.1368 -2.0047 -3.4300 7398TIP3 OH278767 5.885 7.355 8.939 0.3666 -0.0665 0.0339 7398TIP3 H178768 5.863 7.268 8.972 -1.4338 0.0282 -0.7994 7398TIP3 H278769 5.858 7.414 9.009 2.0754 -0.1639 0.8230 7399TIP3 OH278770 10.405 0.617 8.163 -0.2618 -0.2671 0.6111 7399TIP3 H178771 10.356 0.555 8.109 -2.0781 -0.2108 2.0591 7399TIP3 H278772 10.497 0.597 8.146 -0.7746 -1.4119 -1.1058 7400TIP3 OH278773 1.430 0.622 10.532 -0.9376 -0.2606 0.5619 7400TIP3 H178774 1.517 0.661 10.523 -2.1188 2.9702 1.6845 7400TIP3 H278775 1.401 0.647 10.619 -3.1258 -1.0132 0.1106 7401TIP3 OH278776 7.814 0.236 12.272 0.7896 0.1905 -0.2528 7401TIP3 H178777 7.873 0.298 12.230 -1.2825 1.9430 -0.7946 7401TIP3 H278778 7.761 0.289 12.331 0.4414 -1.4692 1.0110 7402TIP3 OH278779 9.703 10.101 11.035 0.3920 0.4473 -0.2520 7402TIP3 H178780 9.616 10.122 11.069 -0.1672 -1.4611 -0.3432 7402TIP3 H278781 9.744 10.050 11.104 0.9203 0.2227 -0.7252 7403TIP3 OH278782 8.204 10.366 4.721 -0.9386 0.1354 0.3569 7403TIP3 H178783 8.129 10.327 4.765 0.1163 -2.0259 0.3497 7403TIP3 H278784 8.221 10.447 4.770 0.5813 -2.3987 4.5502 7404TIP3 OH278785 6.349 2.131 8.466 -0.0130 0.4519 -0.0393 7404TIP3 H178786 6.424 2.078 8.439 0.2737 0.6502 0.3535 7404TIP3 H278787 6.274 2.093 8.418 -0.1784 -1.5407 1.6417 7405TIP3 OH278788 10.869 2.268 13.153 -0.3859 0.5517 -0.0800 7405TIP3 H178789 10.793 2.213 13.139 0.2363 -0.1119 -1.0431 7405TIP3 H278790 10.942 2.219 13.114 0.6651 0.8513 1.3950 7406TIP3 OH278791 11.567 0.441 2.689 -0.3722 -0.3949 -0.1949 7406TIP3 H178792 11.562 0.371 2.624 0.5956 0.7386 -1.5470 7406TIP3 H278793 11.516 0.513 2.652 -0.0602 0.1705 0.4307 7407TIP3 OH278794 8.303 1.888 8.623 -0.5833 0.0910 -0.5019 7407TIP3 H178795 8.386 1.859 8.584 0.1535 -2.3864 2.5142 7407TIP3 H278796 8.239 1.824 8.593 -0.3284 -0.8910 0.9326 7408TIP3 OH278797 4.700 10.085 9.469 0.2012 0.3456 -0.0626 7408TIP3 H178798 4.749 10.038 9.402 1.1026 -2.2979 2.2630 7408TIP3 H278799 4.611 10.051 9.462 -0.2493 1.6450 -1.1948 7409TIP3 OH278800 8.511 4.469 9.544 0.1254 -0.4239 0.1395 7409TIP3 H178801 8.553 4.472 9.458 -2.0785 1.1443 -0.9942 7409TIP3 H278802 8.569 4.415 9.598 2.9437 0.7077 -1.5509 7410TIP3 OH278803 4.563 10.286 9.944 -0.3493 0.1651 0.2018 7410TIP3 H178804 4.612 10.354 9.990 1.2068 -0.0145 -1.0968 7410TIP3 H278805 4.571 10.309 9.851 0.2395 -1.7743 -0.2786 7411TIP3 OH278806 5.164 9.648 9.792 -0.2116 -0.0371 0.3999 7411TIP3 H178807 5.129 9.705 9.861 -0.5772 -1.3726 1.3781 7411TIP3 H278808 5.154 9.560 9.828 -0.5585 -0.7938 -1.4548 7412TIP3 OH278809 0.667 11.241 0.116 0.2224 -0.3752 0.4973 7412TIP3 H178810 0.650 11.246 0.022 1.5501 2.2515 0.3151 7412TIP3 H278811 0.630 11.157 0.143 -1.3834 -0.5847 -2.0992 7413TIP3 OH278812 1.975 9.981 13.190 -0.3657 0.3531 -0.2807 7413TIP3 H178813 1.999 9.989 13.098 -0.0078 2.2561 -0.0724 7413TIP3 H278814 1.883 10.008 13.193 -0.4112 0.1789 -0.1088 7414TIP3 OH278815 5.614 7.783 9.715 -0.0696 0.3868 0.6836 7414TIP3 H178816 5.658 7.868 9.715 -0.3562 0.5423 -0.2537 7414TIP3 H278817 5.527 7.800 9.749 0.7310 -0.0280 3.1567 7415TIP3 OH278818 6.230 11.084 8.180 -0.1383 -0.2030 0.2439 7415TIP3 H178819 6.173 11.117 8.110 0.2301 -1.1511 -0.5207 7415TIP3 H278820 6.222 11.149 8.250 -3.2461 -0.9149 0.7415 7416TIP3 OH278821 3.200 5.110 9.631 0.5151 0.5502 0.4616 7416TIP3 H178822 3.220 5.202 9.649 -1.5485 0.7009 2.4074 7416TIP3 H278823 3.249 5.061 9.697 1.1759 0.2512 -0.2270 7417TIP3 OH278824 3.111 10.523 4.667 -0.2322 -0.2095 -0.3497 7417TIP3 H178825 3.038 10.473 4.631 -0.6497 -0.2445 0.5126 7417TIP3 H278826 3.121 10.490 4.756 1.9209 -1.3825 -0.9627 7418TIP3 OH278827 3.678 8.396 2.097 0.3013 -0.2497 0.2453 7418TIP3 H178828 3.606 8.340 2.070 -1.0587 1.3484 0.4148 7418TIP3 H278829 3.715 8.429 2.015 -0.2904 0.2849 0.1875 7419TIP3 OH278830 8.073 3.675 10.622 -0.3329 -0.1316 -0.2272 7419TIP3 H178831 8.165 3.678 10.645 0.3390 -0.6787 -2.5712 7419TIP3 H278832 8.032 3.623 10.691 0.5694 2.2357 2.2486 7420TIP3 OH278833 9.587 6.775 10.968 -0.4999 -0.4434 0.5170 7420TIP3 H178834 9.527 6.849 10.976 -1.4320 -0.7066 -2.6091 7420TIP3 H278835 9.537 6.709 10.921 0.4673 -2.9783 2.7930 7421TIP3 OH278836 7.107 0.650 11.249 0.0111 -0.5592 0.3987 7421TIP3 H178837 7.054 0.713 11.297 -0.4404 -1.7002 1.4542 7421TIP3 H278838 7.049 0.575 11.235 1.3501 -1.8952 1.6956 7422TIP3 OH278839 11.375 6.657 4.122 0.3438 -0.0186 -0.2468 7422TIP3 H178840 11.465 6.624 4.122 0.8352 1.2353 -0.3045 7422TIP3 H278841 11.350 6.660 4.030 -0.0474 -1.0802 -0.1844 7423TIP3 OH278842 2.540 9.273 10.813 0.5489 -0.3076 -0.1227 7423TIP3 H178843 2.594 9.202 10.779 1.5017 -0.0210 0.7424 7423TIP3 H278844 2.575 9.289 10.901 0.0692 0.9345 -0.1468 7424TIP3 OH278845 0.864 10.967 1.966 -0.0139 0.1277 0.0759 7424TIP3 H178846 0.956 10.965 1.991 0.1586 -0.6060 -0.5940 7424TIP3 H278847 0.862 10.928 1.879 -1.4502 -3.7062 1.6128 7425TIP3 OH278848 6.719 1.175 10.093 0.0453 0.7966 0.7215 7425TIP3 H178849 6.796 1.188 10.037 -1.7205 -0.6808 -2.2930 7425TIP3 H278850 6.719 1.082 10.114 -3.1411 -0.3792 -3.2580 7426TIP3 OH278851 0.616 6.462 1.470 0.3816 -0.0352 -0.1323 7426TIP3 H178852 0.574 6.451 1.385 -1.3034 -1.0540 0.7750 7426TIP3 H278853 0.568 6.535 1.511 1.1786 0.4513 -0.0414 7427TIP3 OH278854 3.942 9.749 0.565 -0.3477 -0.7399 0.1078 7427TIP3 H178855 3.860 9.789 0.594 -1.3325 -2.1203 -0.6520 7427TIP3 H278856 3.934 9.743 0.470 0.0394 -2.0928 0.1380 7428TIP3 OH278857 4.937 2.581 10.115 0.1059 0.5269 -0.0497 7428TIP3 H178858 4.848 2.581 10.150 0.0955 -0.4640 -0.0482 7428TIP3 H278859 4.947 2.495 10.075 1.6958 -0.1262 1.5843 7429TIP3 OH278860 1.923 6.194 10.720 -0.4078 0.0442 -0.5580 7429TIP3 H178861 1.906 6.175 10.628 -1.7265 -0.1855 -0.2954 7429TIP3 H278862 1.861 6.138 10.768 1.2344 -0.9369 0.5377 7430TIP3 OH278863 7.170 1.027 11.057 -0.3535 0.0703 0.2880 7430TIP3 H178864 7.260 1.061 11.057 -0.3662 0.1023 0.5549 7430TIP3 H278865 7.115 1.104 11.071 -0.5585 0.3942 -1.9204 7431TIP3 OH278866 2.687 0.113 3.572 -0.3877 -0.3405 -0.9604 7431TIP3 H178867 2.764 0.151 3.613 -0.2888 1.5946 -2.7428 7431TIP3 H278868 2.688 0.147 3.483 -2.8758 -0.8885 -1.2842 7432TIP3 OH278869 11.627 10.091 1.293 -0.0329 -0.1044 0.2015 7432TIP3 H178870 11.646 10.093 1.387 -0.3263 -0.0089 0.2608 7432TIP3 H278871 11.575 10.012 1.281 -0.5341 0.2199 0.2261 7433TIP3 OH278872 2.984 11.402 9.913 0.4138 -0.2646 -0.3798 7433TIP3 H178873 3.043 11.469 9.948 -1.6231 0.8606 1.0464 7433TIP3 H278874 2.935 11.446 9.844 0.5764 -0.9548 -0.9598 7434TIP3 OH278875 7.785 1.481 10.997 -0.1635 0.1085 -0.3699 7434TIP3 H178876 7.837 1.513 10.924 0.0654 1.4565 0.3658 7434TIP3 H278877 7.820 1.526 11.074 -1.5521 0.0532 0.3287 7435TIP3 OH278878 2.360 8.343 9.916 0.1592 -0.5511 0.1099 7435TIP3 H178879 2.426 8.281 9.887 1.0812 0.8236 -0.8481 7435TIP3 H278880 2.324 8.379 9.835 -3.0144 -2.4333 0.5214 7436TIP3 OH278881 1.410 0.642 9.154 0.0519 -0.0634 -0.5246 7436TIP3 H178882 1.459 0.627 9.073 -0.1609 -1.3130 -0.4436 7436TIP3 H278883 1.357 0.563 9.165 -0.1251 0.2025 0.6884 7437TIP3 OH278884 8.425 9.026 11.282 0.2585 -0.3864 -0.3251 7437TIP3 H178885 8.454 9.116 11.297 0.4038 -0.2288 -1.4545 7437TIP3 H278886 8.462 8.976 11.355 -1.0456 0.6888 1.1394 7438TIP3 OH278887 11.463 0.378 0.431 0.0298 0.5164 -0.3032 7438TIP3 H178888 11.511 0.296 0.443 -1.7814 -0.4590 0.6846 7438TIP3 H278889 11.513 0.443 0.480 -0.3409 -0.7716 1.9041 7439TIP3 OH278890 2.898 3.190 2.469 0.0159 -0.1188 0.0714 7439TIP3 H178891 2.876 3.156 2.556 1.0729 -0.2971 0.2819 7439TIP3 H278892 2.993 3.200 2.470 -0.1458 1.9444 -0.3264 7440TIP3 OH278893 11.514 1.099 0.246 0.4428 -1.0121 -0.2995 7440TIP3 H178894 11.567 1.044 0.304 2.6174 -0.2757 -1.4997 7440TIP3 H278895 11.560 1.097 0.162 0.0818 1.8492 -0.6642 7441TIP3 OH278896 9.551 4.647 12.637 -0.2178 0.7126 0.0712 7441TIP3 H178897 9.507 4.562 12.647 1.8789 -0.3834 0.5235 7441TIP3 H278898 9.485 4.711 12.661 -1.1472 -0.9272 2.2188 7442TIP3 OH278899 5.528 0.267 11.836 0.4655 -0.6294 0.5120 7442TIP3 H178900 5.510 0.312 11.753 1.1074 2.7037 2.0162 7442TIP3 H278901 5.622 0.279 11.849 0.3064 -0.8095 1.9005 7443TIP3 OH278902 11.317 7.045 9.138 -0.0339 0.9393 -0.0289 7443TIP3 H178903 11.390 7.106 9.130 0.2264 0.6000 -0.2210 7443TIP3 H278904 11.317 6.996 9.056 0.8074 -0.5022 0.8024 7444TIP3 OH278905 6.307 5.382 11.065 0.2154 0.2542 0.0356 7444TIP3 H178906 6.237 5.321 11.088 -1.0719 1.4363 -0.5956 7444TIP3 H278907 6.310 5.444 11.138 -0.6877 1.2830 -0.7745 7445TIP3 OH278908 2.522 7.730 4.274 -0.3339 -0.1857 -0.0061 7445TIP3 H178909 2.607 7.697 4.303 0.0195 0.6438 -0.0817 7445TIP3 H278910 2.524 7.721 4.179 -0.0565 0.4635 -0.0657 7446TIP3 OH278911 11.331 0.912 0.660 0.2973 0.4154 -0.2931 7446TIP3 H178912 11.254 0.951 0.617 0.0461 -0.7243 -0.9512 7446TIP3 H278913 11.339 0.958 0.743 -0.5345 1.2050 -0.6352 7447TIP3 OH278914 9.298 4.242 0.697 -0.3062 0.7636 -0.2113 7447TIP3 H178915 9.361 4.274 0.762 -1.3423 1.7798 0.3514 7447TIP3 H278916 9.307 4.147 0.700 1.2404 0.8856 -0.2135 7448TIP3 OH278917 6.797 1.838 0.299 -0.1214 -0.2794 0.1676 7448TIP3 H178918 6.716 1.816 0.345 -1.1961 0.0341 -1.4842 7448TIP3 H278919 6.807 1.769 0.234 -0.7512 1.2657 -1.6615 7449TIP3 OH278920 6.349 7.086 9.363 0.1394 -0.0178 0.3531 7449TIP3 H178921 6.289 7.049 9.298 1.9073 -0.1690 -1.2833 7449TIP3 H278922 6.414 7.133 9.311 1.7550 -0.3224 2.0142 7450TIP3 OH278923 6.194 10.894 9.114 0.0416 -0.4548 0.3117 7450TIP3 H178924 6.170 10.863 9.201 1.2909 0.5912 1.0569 7450TIP3 H278925 6.188 10.816 9.059 1.3950 -1.6785 1.7866 7451TIP3 OH278926 0.564 7.121 12.049 -0.4768 0.4292 0.4318 7451TIP3 H178927 0.636 7.058 12.041 -1.2205 -0.3877 -0.0120 7451TIP3 H278928 0.590 7.194 11.992 -0.0952 0.0526 0.1145 7452TIP3 OH278929 8.881 8.282 10.576 0.6787 0.1134 0.1244 7452TIP3 H178930 8.827 8.338 10.632 1.9843 1.2724 0.2819 7452TIP3 H278931 8.932 8.343 10.523 -0.3311 -0.9462 -2.2272 7453TIP3 OH278932 6.775 11.467 10.267 -0.3020 -0.0490 0.8398 7453TIP3 H178933 6.760 11.392 10.210 -0.0574 -0.5901 1.4760 7453TIP3 H278934 6.870 11.476 10.271 -0.3367 1.2676 -0.4691 7454TIP3 OH278935 10.935 9.039 10.980 0.2158 0.0617 -0.1702 7454TIP3 H178936 10.933 9.134 10.987 -0.7171 0.0839 -0.6056 7454TIP3 H278937 10.857 9.010 11.026 0.9406 -0.5649 0.7139 7455TIP3 OH278938 0.192 0.594 9.463 0.1560 -0.1255 0.3858 7455TIP3 H178939 0.253 0.654 9.419 -0.3130 1.2235 1.4980 7455TIP3 H278940 0.205 0.610 9.556 -0.0383 -1.7422 0.7189 7456TIP3 OH278941 0.781 3.064 10.769 -0.0390 -0.2463 -0.2145 7456TIP3 H178942 0.818 2.978 10.747 1.5595 0.2827 0.2776 7456TIP3 H278943 0.828 3.091 10.847 -0.9531 0.8292 -0.0116 7457TIP3 OH278944 2.768 1.915 8.968 -0.1128 -0.6151 -0.0519 7457TIP3 H178945 2.751 1.987 8.907 0.0520 -0.2616 0.3197 7457TIP3 H278946 2.757 1.836 8.915 1.0167 -0.2993 -0.8075 7458TIP3 OH278947 4.673 6.966 3.607 -0.4456 -0.5381 -0.1434 7458TIP3 H178948 4.635 6.929 3.687 -3.0926 2.7438 0.3564 7458TIP3 H278949 4.694 7.057 3.630 -0.5831 0.2930 -2.9231 7459TIP3 OH278950 1.999 7.265 10.654 0.1307 -0.3841 -0.2900 7459TIP3 H178951 2.055 7.195 10.687 -0.4130 -0.7133 -0.0518 7459TIP3 H278952 1.918 7.256 10.704 0.8989 1.9774 1.6417 7460TIP3 OH278953 3.818 9.419 9.075 0.2326 -0.3938 -0.5270 7460TIP3 H178954 3.817 9.390 9.167 1.1011 -3.1437 -1.2721 7460TIP3 H278955 3.909 9.406 9.048 0.3039 1.6908 -1.4554 7461TIP3 OH278956 8.360 6.188 12.336 0.0619 0.2317 0.5610 7461TIP3 H178957 8.341 6.281 12.344 -0.5456 0.0156 2.0735 7461TIP3 H278958 8.277 6.149 12.307 1.0913 0.4554 -3.1278 7462TIP3 OH278959 5.020 3.508 1.649 -0.8926 -0.5959 0.1878 7462TIP3 H178960 5.054 3.441 1.591 -2.6529 -0.7439 -0.7570 7462TIP3 H278961 5.068 3.497 1.731 1.2067 -0.7820 -1.0239 7463TIP3 OH278962 3.141 6.896 4.517 -0.4098 0.4531 -0.3715 7463TIP3 H178963 3.075 6.885 4.450 -1.8173 0.1399 1.0120 7463TIP3 H278964 3.096 6.877 4.600 0.9174 2.0238 0.7937 7464TIP3 OH278965 9.263 10.533 13.378 0.4493 -0.4880 0.0242 7464TIP3 H178966 9.295 10.621 13.398 -1.1526 0.0721 0.2338 7464TIP3 H278967 9.200 10.514 13.448 1.2452 -2.0823 0.3518 7465TIP3 OH278968 10.400 3.890 8.501 0.8886 0.0513 0.3979 7465TIP3 H178969 10.447 3.913 8.421 -2.0964 -0.9850 -1.8482 7465TIP3 H278970 10.337 3.961 8.515 0.0144 -0.7266 0.5906 7466TIP3 OH278971 4.044 1.441 9.128 0.4852 -0.1638 0.0055 7466TIP3 H178972 3.994 1.489 9.062 -0.3385 -1.2840 -0.2105 7466TIP3 H278973 4.104 1.386 9.078 -0.8076 -1.7373 0.1218 7467TIP3 OH278974 9.436 11.512 11.423 -0.2082 0.0521 -0.7889 7467TIP3 H178975 9.459 11.440 11.365 -0.6837 0.3993 -1.4209 7467TIP3 H278976 9.384 11.571 11.369 -3.0863 -0.9348 0.6613 7468TIP3 OH278977 11.152 9.990 10.528 0.4516 0.2672 -0.2873 7468TIP3 H178978 11.159 9.992 10.433 0.5575 -1.7783 -0.3583 7468TIP3 H278979 11.119 9.903 10.548 0.7307 0.5516 1.5701 7469TIP3 OH278980 8.906 4.654 1.965 -0.2416 -0.2990 -0.8721 7469TIP3 H178981 8.978 4.656 1.902 -0.5238 -0.0041 -1.1944 7469TIP3 H278982 8.836 4.702 1.922 0.3350 2.0894 0.6032 7470TIP3 OH278983 10.881 1.971 9.449 0.1647 -0.2677 0.5629 7470TIP3 H178984 10.918 2.058 9.437 -0.1952 -0.3263 -1.2421 7470TIP3 H278985 10.957 1.912 9.450 0.2865 -0.2084 -1.3407 7471TIP3 OH278986 11.013 9.051 1.192 -0.2638 0.7523 -0.5250 7471TIP3 H178987 10.937 9.000 1.163 0.1359 -0.7452 0.9147 7471TIP3 H278988 11.087 9.010 1.148 0.0150 0.2672 0.3569 7472TIP3 OH278989 5.885 0.807 10.143 -0.5312 0.2870 -0.0987 7472TIP3 H178990 5.946 0.753 10.093 -1.2922 -0.8845 0.1935 7472TIP3 H278991 5.881 0.766 10.229 -2.2448 -0.0850 -0.3278 7473TIP3 OH278992 6.674 0.150 10.045 0.2602 0.5765 0.0521 7473TIP3 H178993 6.625 0.150 10.127 2.6087 0.9818 1.5721 7473TIP3 H278994 6.640 0.075 9.996 -0.5004 -0.3256 1.8793 7474TIP3 OH278995 8.670 0.761 11.169 -0.1875 0.1790 0.3826 7474TIP3 H178996 8.578 0.783 11.155 0.7065 3.4836 -1.2988 7474TIP3 H278997 8.692 0.799 11.254 0.0265 1.0936 -0.0653 7475TIP3 OH278998 5.682 2.912 11.982 0.2591 -0.4540 -0.5243 7475TIP3 H178999 5.711 2.999 11.956 -0.0799 0.1068 0.8788 7475TIP3 H279000 5.608 2.928 12.041 0.6314 -1.6516 0.3132 7476TIP3 OH279001 5.301 2.226 12.331 -0.3844 -0.2659 0.1142 7476TIP3 H179002 5.387 2.261 12.306 -1.0492 1.2781 -0.0808 7476TIP3 H279003 5.319 2.135 12.357 1.6610 0.6114 2.0990 7477TIP3 OH279004 7.529 7.888 9.773 0.5414 0.3309 0.0045 7477TIP3 H179005 7.541 7.864 9.681 0.9781 1.3509 -0.2128 7477TIP3 H279006 7.553 7.808 9.821 -0.0490 -0.3254 -0.7694 7478TIP3 OH279007 9.634 5.495 11.281 0.1208 -0.6411 -0.1747 7478TIP3 H179008 9.552 5.492 11.232 0.5746 -1.3237 -0.9242 7478TIP3 H279009 9.672 5.580 11.260 0.9067 -1.3920 -2.0670 7479TIP3 OH279010 11.256 10.240 10.320 0.4742 0.3240 -0.3382 7479TIP3 H179011 11.323 10.183 10.282 0.0846 -2.2200 2.3842 7479TIP3 H279012 11.174 10.193 10.304 0.0815 0.3108 1.5544 7480TIP3 OH279013 4.819 8.996 10.154 -0.0763 -0.2971 0.5703 7480TIP3 H179014 4.731 8.959 10.161 -0.1111 -0.1284 1.0387 7480TIP3 H279015 4.837 8.997 10.060 0.7166 -3.3461 0.6001 7481TIP3 OH279016 9.057 1.475 13.369 0.2367 0.4368 0.5993 7481TIP3 H179017 9.074 1.388 13.404 0.9640 0.4869 0.3864 7481TIP3 H279018 9.069 1.534 13.443 0.1379 0.3982 0.6471 7482TIP3 OH279019 4.377 7.039 9.488 -0.5718 -0.0643 0.0454 7482TIP3 H179020 4.366 7.093 9.567 -0.2333 1.9951 -1.2364 7482TIP3 H279021 4.324 7.084 9.421 0.4653 -0.8062 -1.3178 7483TIP3 OH279022 8.860 9.490 10.861 -0.0247 0.3177 -0.1108 7483TIP3 H179023 8.949 9.525 10.868 0.2401 0.0603 -1.8940 7483TIP3 H279024 8.813 9.554 10.809 -0.0934 -0.8898 -1.6151 7484TIP3 OH279025 2.994 8.726 9.997 -0.3973 0.1583 -0.0781 7484TIP3 H179026 2.985 8.772 9.914 1.1541 0.2757 -0.2206 7484TIP3 H279027 3.059 8.657 9.978 0.5279 0.6522 1.2031 7485TIP3 OH279028 5.038 3.251 13.362 -0.6310 -0.3368 -0.1968 7485TIP3 H179029 4.954 3.213 13.388 0.0632 -1.2962 0.7414 7485TIP3 H279030 5.015 3.327 13.309 -2.0794 -0.9694 -0.5156 7486TIP3 OH279031 6.745 6.004 10.695 -0.6631 0.1927 -0.1450 7486TIP3 H179032 6.693 6.052 10.632 -0.9558 -0.1622 -0.1778 7486TIP3 H279033 6.716 5.913 10.687 -0.6775 0.1347 0.4692 7487TIP3 OH279034 9.350 4.264 12.237 -0.1930 0.3248 -0.1930 7487TIP3 H179035 9.415 4.292 12.300 -0.2976 0.6911 -0.2449 7487TIP3 H279036 9.359 4.169 12.233 -1.0768 0.1439 1.3643 7488TIP3 OH279037 7.259 1.253 12.194 -0.1332 0.1313 -0.6192 7488TIP3 H179038 7.354 1.251 12.203 -0.0672 1.8014 -0.6222 7488TIP3 H279039 7.226 1.273 12.282 -0.3191 1.7726 -1.0223 7489TIP3 OH279040 1.444 0.421 12.084 0.2033 0.4665 -0.1624 7489TIP3 H179041 1.368 0.399 12.030 0.8446 -0.1579 -0.8351 7489TIP3 H279042 1.422 0.505 12.124 -0.6862 0.4669 -0.6318 7490TIP3 OH279043 0.681 10.800 9.807 -0.0463 -0.2012 -0.1123 7490TIP3 H179044 0.715 10.717 9.840 -2.2482 -0.8619 0.6536 7490TIP3 H279045 0.708 10.865 9.872 -0.3392 -0.7158 0.5262 7491TIP3 OH279046 4.726 5.594 11.432 0.3233 0.2687 -0.2747 7491TIP3 H179047 4.748 5.502 11.418 0.4699 0.3700 -0.7241 7491TIP3 H279048 4.779 5.641 11.367 -0.6462 0.5761 -0.8559 7492TIP3 OH279049 6.458 6.753 1.837 0.4385 0.0596 0.2685 7492TIP3 H179050 6.438 6.662 1.856 -0.1018 0.2786 0.7726 7492TIP3 H279051 6.544 6.750 1.793 0.1759 -0.7282 -0.2183 7493TIP3 OH279052 10.508 6.252 11.865 -0.0716 0.4019 0.2580 7493TIP3 H179053 10.527 6.159 11.855 -0.0058 0.5406 -1.1047 7493TIP3 H279054 10.440 6.256 11.932 0.8756 -0.5096 1.3249 7494TIP3 OH279055 9.845 9.972 11.257 0.1228 0.7312 0.7639 7494TIP3 H179056 9.916 9.910 11.271 -0.9065 -0.1957 2.1524 7494TIP3 H279057 9.853 10.034 11.330 0.1011 1.2350 0.3475 7495TIP3 OH279058 2.554 7.296 9.512 -0.2513 0.8494 -0.1285 7495TIP3 H179059 2.521 7.224 9.567 -1.3649 0.2676 -1.5077 7495TIP3 H279060 2.483 7.360 9.513 -0.2729 0.8383 -0.8720 7496TIP3 OH279061 8.057 11.078 10.456 0.3681 -0.1478 -0.4223 7496TIP3 H179062 8.002 11.022 10.401 -0.2312 -1.0146 1.0055 7496TIP3 H279063 7.997 11.143 10.492 0.7719 0.4627 -0.8187 7497TIP3 OH279064 8.138 1.206 13.210 -0.2857 0.2676 -0.6003 7497TIP3 H179065 8.125 1.134 13.147 1.7650 0.8389 -1.7720 7497TIP3 H279066 8.233 1.209 13.223 -0.4259 2.0944 0.2248 7498TIP3 OH279067 10.582 10.306 8.680 0.0110 0.1689 -0.0933 7498TIP3 H179068 10.612 10.392 8.651 -0.0147 0.5193 0.8699 7498TIP3 H279069 10.656 10.271 8.730 -1.0699 0.9900 2.2170 7499TIP3 OH279070 10.680 7.651 13.255 0.7300 0.3585 -1.1286 7499TIP3 H179071 10.741 7.647 13.329 0.1460 -0.9129 -0.6979 7499TIP3 H279072 10.660 7.560 13.235 0.1673 0.7153 -2.2797 7500TIP3 OH279073 7.959 7.039 10.499 -0.4990 0.1918 0.0656 7500TIP3 H179074 7.877 7.055 10.546 -0.4048 0.8644 0.0107 7500TIP3 H279075 7.980 7.124 10.459 1.4473 0.7206 2.0085 7501TIP3 OH279076 11.400 11.049 10.517 0.1739 0.1295 0.0519 7501TIP3 H179077 11.448 10.967 10.531 2.4838 1.4494 0.4481 7501TIP3 H279078 11.403 11.093 10.602 0.0697 1.1548 -0.4535 7502TIP3 OH279079 7.073 10.661 11.303 -0.2388 0.1044 0.3668 7502TIP3 H179080 7.056 10.741 11.353 -1.4939 1.2385 -1.7601 7502TIP3 H279081 7.165 10.669 11.277 0.1759 -0.0783 1.6920 7503TIP3 OH279082 3.993 2.075 13.314 0.0865 0.2722 -0.0469 7503TIP3 H179083 4.015 2.144 13.252 0.9235 0.3121 0.2741 7503TIP3 H279084 3.898 2.082 13.326 -0.2380 -0.3537 -2.0260 7504TIP3 OH279085 7.212 2.346 11.780 0.6410 0.3664 -0.4285 7504TIP3 H179086 7.257 2.398 11.714 -0.7675 0.7261 -1.1449 7504TIP3 H279087 7.209 2.402 11.858 1.8539 0.1311 -0.1868 7505TIP3 OH279088 5.541 8.935 13.062 0.5009 -0.3746 -0.1172 7505TIP3 H179089 5.556 8.853 13.109 -0.4978 -1.4816 -1.6723 7505TIP3 H279090 5.446 8.948 13.066 0.2312 -1.1086 -2.7373 7506TIP3 OH279091 4.395 10.045 12.792 0.1490 0.5555 -0.4004 7506TIP3 H179092 4.413 10.031 12.699 0.0590 -0.6926 -0.2524 7506TIP3 H279093 4.416 9.961 12.833 -2.7930 0.0178 0.2610 7507TIP3 OH279094 4.069 10.317 12.604 0.2420 0.4283 -0.3424 7507TIP3 H179095 4.026 10.233 12.584 1.7710 -0.8675 1.4796 7507TIP3 H279096 3.998 10.371 12.640 -0.6552 -0.2652 -0.9995 7508TIP3 OH279097 5.801 4.707 9.476 -0.1571 0.2549 -0.5100 7508TIP3 H179098 5.762 4.701 9.563 -3.1174 -0.3387 -1.7512 7508TIP3 H279099 5.774 4.626 9.432 1.6381 0.3310 -1.8518 7509TIP3 OH279100 8.576 1.890 10.745 -0.1468 -0.8779 0.1126 7509TIP3 H179101 8.574 1.971 10.796 0.1441 0.2797 -1.6196 7509TIP3 H279102 8.492 1.889 10.699 0.4877 -0.6926 -1.1011 7510TIP3 OH279103 6.799 9.961 12.525 0.2554 0.0229 -0.2238 7510TIP3 H179104 6.808 9.942 12.432 0.5655 0.9606 -0.3996 7510TIP3 H279105 6.826 9.881 12.569 -0.2991 -0.5807 -0.9382 7511TIP3 OH279106 4.032 7.377 9.179 0.1591 -0.0450 0.3459 7511TIP3 H179107 4.035 7.403 9.271 -0.2923 0.7708 0.1472 7511TIP3 H279108 4.017 7.283 9.180 -1.1916 0.1541 1.1163 7512TIP3 OH279109 9.121 8.892 10.011 0.4483 0.2636 -0.1462 7512TIP3 H179110 9.104 8.816 10.067 -1.9181 0.3737 -0.6283 7512TIP3 H279111 9.142 8.963 10.072 1.8546 -0.5150 0.3441 7513TIP3 OH279112 10.499 10.478 13.392 -0.6732 -0.0457 -0.3645 7513TIP3 H179113 10.425 10.535 13.411 0.1433 0.4585 1.4728 7513TIP3 H279114 10.575 10.524 13.426 0.1987 -1.5722 -0.1509 7514TIP3 OH279115 4.897 9.504 11.448 -0.1941 0.0850 -0.2101 7514TIP3 H179116 4.908 9.446 11.524 -0.8151 -1.2588 -1.0964 7514TIP3 H279117 4.979 9.495 11.400 -0.3271 -0.1447 -0.3961 7515TIP3 OH279118 7.990 11.620 13.351 -0.0713 -0.2122 -0.3876 7515TIP3 H179119 7.956 11.641 13.263 0.4531 0.8514 -0.3484 7515TIP3 H279120 8.045 11.543 13.337 -0.9710 -0.8002 -0.7769 7516TIP3 OH279121 9.237 10.584 1.047 -0.0938 -0.0725 -0.8458 7516TIP3 H179122 9.250 10.583 1.142 0.5343 0.1573 -0.9254 7516TIP3 H279123 9.316 10.544 1.011 0.1192 0.7474 -1.3149 7517TIP3 OH279124 9.113 10.813 10.740 -0.4593 -0.3938 -0.7718 7517TIP3 H179125 9.021 10.792 10.728 -0.7060 0.0979 0.1388 7517TIP3 H279126 9.125 10.897 10.696 -0.7282 0.1024 0.0817 7518TIP3 OH279127 2.447 2.735 2.167 0.2644 -0.5442 -0.2767 7518TIP3 H179128 2.535 2.753 2.134 0.8562 1.5359 2.1583 7518TIP3 H279129 2.460 2.675 2.240 -0.5363 -1.4399 -0.8441 7519TIP3 OH279130 8.783 1.752 0.161 -0.9517 -0.7521 -0.5082 7519TIP3 H179131 8.726 1.819 0.199 -0.7069 0.0896 -1.5695 7519TIP3 H279132 8.777 1.766 0.067 0.4773 -1.0907 -0.6765 7520TIP3 OH279133 6.933 11.593 8.600 0.3704 -0.0013 0.7191 7520TIP3 H179134 6.983 11.562 8.524 1.8687 1.2761 1.1138 7520TIP3 H279135 6.847 11.615 8.565 0.2395 -1.7215 -0.1128 7521TIP3 OH279136 7.548 10.267 0.030 -0.4622 0.2533 -0.4897 7521TIP3 H179137 7.555 10.303 0.118 -0.0926 1.7730 -1.0964 7521TIP3 H279138 7.459 10.289 0.002 -0.6525 -0.4202 -0.4118 7522TIP3 OH279139 6.774 7.860 8.695 -0.2761 -0.6713 -0.2906 7522TIP3 H179140 6.805 7.921 8.761 0.9297 0.2207 -1.6147 7522TIP3 H279141 6.833 7.785 8.702 -0.0067 -0.4787 -0.5100 7523TIP3 OH279142 9.229 0.988 13.346 0.3558 -0.3288 0.2067 7523TIP3 H179143 9.250 0.948 13.430 -0.3756 -2.4874 -0.5685 7523TIP3 H279144 9.137 0.965 13.330 0.5806 -0.2805 -1.3410 7524TIP3 OH279145 10.736 5.755 9.615 -0.2852 0.0709 0.5858 7524TIP3 H179146 10.677 5.812 9.565 -1.4786 -2.0931 -0.6576 7524TIP3 H279147 10.679 5.684 9.646 1.5102 -1.8592 -0.2495 7525TIP3 OH279148 8.702 8.855 9.918 0.5939 -0.6130 0.2992 7525TIP3 H179149 8.728 8.829 9.829 -0.6815 -2.0421 0.2998 7525TIP3 H279150 8.618 8.899 9.906 0.0671 -1.4482 0.8602 7526TIP3 OH279151 10.690 7.877 10.833 -0.5075 -0.1309 0.2958 7526TIP3 H179152 10.676 7.843 10.921 -1.8640 -1.7532 -0.4973 7526TIP3 H279153 10.714 7.968 10.847 -2.1585 0.0902 2.3083 7527TIP3 OH279154 8.703 9.049 10.456 0.1255 0.1012 -0.3155 7527TIP3 H179155 8.722 9.115 10.390 1.1015 -1.3311 -1.5574 7527TIP3 H279156 8.790 9.017 10.483 -0.2223 0.9256 2.0118 7528TIP3 OH279157 7.485 9.463 13.002 0.5670 -0.1755 0.5689 7528TIP3 H179158 7.557 9.484 13.061 1.4425 -0.6943 -0.2912 7528TIP3 H279159 7.519 9.393 12.945 -0.7559 -0.7432 0.4318 7529TIP3 OH279160 4.169 0.586 11.001 0.1605 -0.5730 -0.0429 7529TIP3 H179161 4.158 0.505 11.050 1.9664 -0.3415 0.8424 7529TIP3 H279162 4.237 0.565 10.936 -0.6722 -0.2698 -1.0346 7530TIP3 OH279163 2.967 6.250 12.685 0.2401 0.0319 -0.2223 7530TIP3 H179164 2.919 6.333 12.683 -2.0438 -1.1899 -0.0451 7530TIP3 H279165 3.058 6.274 12.671 -0.0285 2.7836 1.9770 7531TIP3 OH279166 5.764 10.776 2.076 -0.2487 0.0242 -0.1255 7531TIP3 H179167 5.784 10.810 2.163 0.1599 0.4101 -0.3631 7531TIP3 H279168 5.824 10.823 2.018 1.7284 -2.4756 -0.2482 7532TIP3 OH279169 7.611 0.747 11.285 -0.3860 0.4385 -0.0723 7532TIP3 H179170 7.627 0.709 11.371 -0.2099 -0.0685 -0.3300 7532TIP3 H279171 7.620 0.842 11.299 -1.5449 0.4487 0.7150 7533TIP3 OH279172 9.796 5.210 13.315 -0.1785 0.1938 -0.8084 7533TIP3 H179173 9.749 5.257 13.246 -2.9498 -0.5351 0.4289 7533TIP3 H279174 9.741 5.220 13.393 2.3854 0.2481 1.1285 7534TIP3 OH279175 4.111 7.924 9.860 -0.3958 0.0766 0.5466 7534TIP3 H179176 4.038 7.864 9.878 0.0981 -0.8117 -0.3565 7534TIP3 H279177 4.189 7.873 9.876 0.0506 0.8775 1.0117 7535TIP3 OH279178 0.212 10.729 12.744 -0.0756 -0.1219 -0.4350 7535TIP3 H179179 0.231 10.657 12.683 -0.3126 0.5549 -1.3357 7535TIP3 H279180 0.204 10.687 12.829 0.1519 -1.1156 -0.8852 7536TIP3 OH279181 7.053 4.877 13.113 -0.0331 0.4374 0.3612 7536TIP3 H179182 7.084 4.797 13.071 -2.1609 -0.0015 -0.4484 7536TIP3 H279183 7.089 4.872 13.202 0.7612 -0.8706 -0.0046 7537TIP3 OH279184 2.175 1.835 1.863 -0.1946 -0.1863 -0.1456 7537TIP3 H179185 2.258 1.787 1.863 0.0584 0.2487 0.0060 7537TIP3 H279186 2.200 1.927 1.870 -0.7423 -0.1329 1.4238 7538TIP3 OH279187 5.683 1.149 12.340 0.1772 0.3968 0.3019 7538TIP3 H179188 5.653 1.084 12.403 -0.6808 0.0657 -0.4273 7538TIP3 H279189 5.730 1.214 12.392 1.0535 -0.7936 1.0417 7539TIP3 OH279190 5.447 4.973 4.741 -0.2218 -0.0196 -0.3461 7539TIP3 H179191 5.443 4.919 4.820 -0.3377 -0.9171 -0.9564 7539TIP3 H279192 5.457 5.062 4.774 2.3340 -0.5867 0.6690 7540TIP3 OH279193 4.951 5.212 10.376 0.0908 0.0491 -0.6351 7540TIP3 H179194 5.005 5.134 10.360 -0.0166 -0.2610 0.4397 7540TIP3 H279195 4.962 5.229 10.469 -2.0256 -0.2939 -0.2840 7541TIP3 OH279196 4.966 10.654 9.458 -0.4645 -0.5770 -0.0404 7541TIP3 H179197 4.987 10.575 9.408 0.7807 0.1463 -0.7015 7541TIP3 H279198 5.034 10.716 9.434 -0.0258 -0.0757 2.3097 7542TIP3 OH279199 5.692 7.264 11.199 -0.1863 0.5718 0.4046 7542TIP3 H179200 5.702 7.224 11.285 -0.1285 -2.0631 -0.7168 7542TIP3 H279201 5.615 7.221 11.161 0.0799 1.2883 -1.0390 7543TIP3 OH279202 10.623 6.484 2.465 0.6098 0.3799 -0.3762 7543TIP3 H179203 10.561 6.448 2.529 0.9206 0.6803 0.0940 7543TIP3 H279204 10.704 6.498 2.514 1.6493 -1.6897 -1.3624 7544TIP3 OH279205 8.493 9.758 11.016 0.1290 -0.3941 0.2280 7544TIP3 H179206 8.436 9.716 10.951 -1.4824 1.3651 0.4169 7544TIP3 H279207 8.452 9.843 11.031 1.3331 -0.1528 2.4219 7545TIP3 OH279208 7.229 3.923 12.531 0.0223 0.1814 0.6655 7545TIP3 H179209 7.317 3.962 12.531 1.1375 -2.0625 -1.9302 7545TIP3 H279210 7.202 3.923 12.440 -2.7619 0.7800 1.3903 7546TIP3 OH279211 8.110 7.350 1.597 -0.1614 0.3020 0.1168 7546TIP3 H179212 8.060 7.422 1.560 0.4154 1.2774 1.1582 7546TIP3 H279213 8.060 7.323 1.674 0.9487 1.4243 1.2892 7547TIP3 OH279214 0.434 1.058 10.044 -0.1748 -0.0275 -0.3984 7547TIP3 H179215 0.458 0.966 10.031 0.8523 0.3695 -1.3478 7547TIP3 H279216 0.516 1.102 10.063 -0.7022 0.6668 0.3475 7548TIP3 OH279217 9.439 6.969 11.317 0.0675 0.0756 -0.7793 7548TIP3 H179218 9.430 6.979 11.222 1.1322 0.0509 -0.8928 7548TIP3 H279219 9.454 6.876 11.330 2.2609 0.3646 -0.8273 7549TIP3 OH279220 3.896 4.024 1.697 -0.3137 -0.1869 -0.0095 7549TIP3 H179221 3.826 4.087 1.716 -0.7664 -1.4346 3.1552 7549TIP3 H279222 3.975 4.065 1.732 -0.4456 -0.9312 1.2072 7550TIP3 OH279223 8.949 3.321 8.821 -0.2290 0.4906 0.2564 7550TIP3 H179224 8.967 3.315 8.727 2.2131 0.3383 0.6690 7550TIP3 H279225 8.997 3.248 8.859 -1.3218 0.4488 1.6218 7551TIP3 OH279226 8.989 9.588 10.423 -0.6293 -0.6699 -0.0866 7551TIP3 H179227 9.083 9.585 10.404 -0.7859 0.4235 -1.2032 7551TIP3 H279228 8.948 9.562 10.341 -1.3174 0.5642 -0.1457 7552TIP3 OH279229 2.512 4.694 13.364 -0.4264 -0.7030 -0.2863 7552TIP3 H179230 2.422 4.714 13.386 -0.1668 -0.4403 0.5873 7552TIP3 H279231 2.557 4.691 13.448 0.3843 -0.8003 -0.7118 7553TIP3 OH279232 8.534 3.587 0.464 0.0444 -0.3049 0.0003 7553TIP3 H179233 8.451 3.538 0.464 -0.3521 0.3263 1.3272 7553TIP3 H279234 8.596 3.528 0.507 -0.3472 0.1913 1.2804 7554TIP3 OH279235 4.831 9.124 8.550 -0.1374 -0.2882 -0.1659 7554TIP3 H179236 4.737 9.130 8.531 0.0023 -2.5699 -2.0460 7554TIP3 H279237 4.834 9.113 8.645 -1.6569 1.1372 0.1013 7555TIP3 OH279238 1.440 9.104 9.725 -0.2392 -0.2689 0.1418 7555TIP3 H179239 1.379 9.080 9.795 -1.4400 -1.7084 -1.3185 7555TIP3 H279240 1.393 9.083 9.644 2.1319 -1.3593 -1.0456 7556TIP3 OH279241 9.653 7.684 12.926 0.2988 -0.4774 0.0699 7556TIP3 H179242 9.580 7.739 12.899 1.4005 0.4558 -1.1112 7556TIP3 H279243 9.660 7.616 12.859 0.2016 -0.8825 0.4588 7557TIP3 OH279244 3.501 7.913 9.827 -0.0389 0.0952 0.2205 7557TIP3 H179245 3.558 7.919 9.903 -0.8834 1.2264 0.8113 7557TIP3 H279246 3.509 7.999 9.785 1.4781 -0.9576 -1.7979 7558TIP3 OH279247 4.464 6.864 1.597 0.4211 0.5700 -0.5228 7558TIP3 H179248 4.413 6.942 1.575 1.1721 1.0362 -0.6443 7558TIP3 H279249 4.413 6.791 1.561 0.2988 1.1038 -1.4667 7559TIP3 OH279250 8.509 8.525 0.819 0.2892 -0.0053 -1.0282 7559TIP3 H179251 8.537 8.599 0.872 -0.0348 -0.9697 0.5390 7559TIP3 H279252 8.588 8.496 0.774 0.8218 0.1462 -0.2049 7560TIP3 OH279253 5.524 4.291 0.897 -0.0191 0.2037 0.5527 7560TIP3 H179254 5.473 4.297 0.817 -0.8914 0.4264 1.1121 7560TIP3 H279255 5.558 4.202 0.898 -1.2686 -0.2888 0.6818 7561TIP3 OH279256 3.327 5.406 12.869 0.1236 -0.0899 0.2487 7561TIP3 H179257 3.380 5.327 12.857 -1.2030 -1.1012 0.7556 7561TIP3 H279258 3.343 5.432 12.960 2.1883 1.5180 -0.4949 7562TIP3 OH279259 8.490 4.095 10.224 -0.1816 -0.0578 0.0250 7562TIP3 H179260 8.473 4.150 10.147 0.4140 2.0918 1.3314 7562TIP3 H279261 8.403 4.076 10.260 -0.3868 0.3648 -0.2432 7563TIP3 OH279262 7.867 10.212 8.721 -0.0281 0.3507 -0.6524 7563TIP3 H179263 7.823 10.270 8.660 -0.1114 -0.1708 -1.0927 7563TIP3 H279264 7.797 10.173 8.773 -0.0709 -0.2372 -1.1404 7564TIP3 OH279265 5.086 3.642 9.751 -0.2267 0.7153 -0.0529 7564TIP3 H179266 5.161 3.692 9.781 0.0732 -0.3370 1.0571 7564TIP3 H279267 5.123 3.569 9.701 -0.6582 1.6221 -1.7448 7565TIP3 OH279268 10.419 0.220 13.075 0.4030 -0.4472 0.1559 7565TIP3 H179269 10.392 0.296 13.126 -0.3986 0.4543 -1.5186 7565TIP3 H279270 10.373 0.146 13.115 -1.3723 0.4538 -0.1386 7566TIP3 OH279271 1.291 0.948 10.094 0.3122 0.2331 0.2851 7566TIP3 H179272 1.375 0.984 10.065 0.8766 -0.3989 1.0733 7566TIP3 H279273 1.308 0.854 10.103 -0.6886 -0.0086 -0.2403 7567TIP3 OH279274 3.881 10.522 11.884 -0.0602 -0.2654 -0.2898 7567TIP3 H179275 3.975 10.533 11.896 -0.3836 0.1858 2.5160 7567TIP3 H279276 3.871 10.428 11.866 0.9051 -0.2792 -0.8730 7568TIP3 OH279277 9.813 10.168 13.377 -0.0617 0.2423 0.3749 7568TIP3 H179278 9.766 10.202 13.300 0.0573 -0.0630 0.1677 7568TIP3 H279279 9.822 10.244 13.434 -2.6960 -0.0899 1.3961 7569TIP3 OH279280 2.489 1.923 11.831 0.0619 -0.2489 -0.4709 7569TIP3 H179281 2.484 1.880 11.746 -1.0689 0.9929 -1.0674 7569TIP3 H279282 2.425 1.876 11.886 0.4144 -0.7131 -0.4515 7570TIP3 OH279283 9.898 8.080 10.097 -0.2975 -0.4803 0.7335 7570TIP3 H179284 9.814 8.105 10.136 -0.8110 -1.2587 0.1416 7570TIP3 H279285 9.917 7.994 10.134 0.4979 -0.1029 1.2472 7571TIP3 OH279286 8.344 4.048 0.692 0.2894 -0.0684 0.2747 7571TIP3 H179287 8.403 4.089 0.628 -0.6322 1.2676 0.2185 7571TIP3 H279288 8.271 4.015 0.639 0.4415 -0.7004 0.4540 7572TIP3 OH279289 9.432 3.225 8.066 0.3287 -0.0198 0.0663 7572TIP3 H179290 9.363 3.180 8.017 0.4639 -0.9766 0.7095 7572TIP3 H279291 9.485 3.153 8.101 0.3216 0.6459 1.4663 7573TIP3 OH279292 5.773 8.075 1.590 -0.2471 -0.0477 0.1587 7573TIP3 H179293 5.763 7.990 1.632 -0.9849 0.2715 0.6487 7573TIP3 H279294 5.850 8.065 1.534 -0.5679 -1.1565 -0.1033 7574TIP3 OH279295 9.657 6.333 11.403 0.2004 -0.6256 -0.5389 7574TIP3 H179296 9.675 6.241 11.419 -0.9711 -1.2360 -2.3338 7574TIP3 H279297 9.664 6.375 11.489 1.6277 -2.2090 0.1624 7575TIP3 OH279298 8.915 11.076 3.219 0.3661 -0.2993 0.3543 7575TIP3 H179299 8.842 11.016 3.239 0.6695 -0.5860 0.6044 7575TIP3 H279300 8.905 11.094 3.125 -0.0535 -0.3004 0.3938 7576TIP3 OH279301 5.784 11.008 0.980 0.0516 0.4198 -0.0925 7576TIP3 H179302 5.771 10.934 1.039 -0.6908 0.9456 0.4239 7576TIP3 H279303 5.709 11.065 0.997 0.0315 0.7634 -1.2760 7577TIP3 OH279304 1.138 3.231 12.046 0.5430 -0.4068 0.4361 7577TIP3 H179305 1.054 3.265 12.016 0.6991 -0.3253 0.0815 7577TIP3 H279306 1.194 3.309 12.053 0.7648 -0.5319 0.0792 7578TIP3 OH279307 6.880 0.504 0.056 0.2365 0.2891 0.3977 7578TIP3 H179308 6.968 0.532 0.030 -0.3952 2.4765 0.4483 7578TIP3 H279309 6.836 0.482 -0.026 0.2919 0.8299 0.2256 7579TIP3 OH279310 6.192 3.894 9.914 0.2636 -0.0468 -0.2923 7579TIP3 H179311 6.134 3.865 9.844 0.6996 -0.4866 -0.4774 7579TIP3 H279312 6.270 3.926 9.869 0.9205 -1.1616 0.0082 7580TIP3 OH279313 3.774 1.245 8.920 0.0835 -0.3082 -0.4526 7580TIP3 H179314 3.778 1.238 8.825 -1.0193 1.7659 -0.6992 7580TIP3 H279315 3.813 1.330 8.940 -0.1807 -0.4853 0.9173 7581TIP3 OH279316 6.935 6.626 9.726 0.1656 0.8532 -0.1215 7581TIP3 H179317 6.869 6.603 9.661 -0.0514 2.6462 -0.5853 7581TIP3 H279318 6.887 6.679 9.790 -0.0228 -2.1594 2.4749 7582TIP3 OH279319 11.184 11.523 11.750 0.9567 0.3108 0.7001 7582TIP3 H179320 11.257 11.498 11.807 0.6723 0.1409 0.9919 7582TIP3 H279321 11.116 11.553 11.810 1.2933 1.8277 0.3492 7583TIP3 OH279322 1.748 9.221 9.502 -0.6598 -0.1464 0.5841 7583TIP3 H179323 1.703 9.288 9.450 -0.0091 1.6324 2.1843 7583TIP3 H279324 1.687 9.147 9.504 -1.6047 0.5438 -0.8629 7584TIP3 OH279325 7.495 2.431 3.085 -0.2549 0.1750 0.0506 7584TIP3 H179326 7.461 2.521 3.085 0.8713 0.6263 0.6205 7584TIP3 H279327 7.578 2.437 3.037 0.2090 -0.3950 0.7689 7585TIP3 OH279328 7.189 7.277 12.721 -0.1577 -0.1647 0.0010 7585TIP3 H179329 7.119 7.248 12.662 0.4752 -0.7145 -0.4868 7585TIP3 H279330 7.220 7.197 12.763 -0.6046 0.2148 1.1169 7586TIP3 OH279331 7.682 9.705 13.159 0.3896 0.2197 0.0805 7586TIP3 H179332 7.749 9.715 13.092 0.6946 -0.0512 0.3432 7586TIP3 H279333 7.612 9.764 13.132 0.9608 0.9099 0.0978 7587TIP3 OH279334 5.914 11.389 2.903 -0.1562 -0.3846 0.0471 7587TIP3 H179335 5.827 11.380 2.867 0.4040 0.7228 -1.6909 7587TIP3 H279336 5.900 11.429 2.989 -1.2400 3.6541 -1.7949 7588TIP3 OH279337 2.715 0.778 9.526 0.2391 0.1669 -0.0142 7588TIP3 H179338 2.669 0.783 9.610 0.2411 -0.2601 0.0157 7588TIP3 H279339 2.691 0.692 9.491 0.2022 0.3630 -0.4712 7589TIP3 OH279340 8.249 1.077 11.203 0.0605 -0.6487 0.1433 7589TIP3 H179341 8.317 1.053 11.266 -0.1560 0.4115 0.8016 7589TIP3 H279342 8.167 1.075 11.253 -0.3598 -1.4996 -0.5409 7590TIP3 OH279343 8.785 10.210 8.488 0.9000 -0.0091 -0.5333 7590TIP3 H179344 8.859 10.224 8.547 1.3381 -1.6511 -0.6574 7590TIP3 H279345 8.801 10.125 8.448 -0.7367 -0.1139 -1.0550 7591TIP3 OH279346 10.085 1.000 9.531 0.0137 -0.2060 0.0622 7591TIP3 H179347 10.171 1.034 9.505 -0.1521 0.8889 0.8774 7591TIP3 H279348 10.087 0.908 9.504 2.1190 -0.6987 1.5963 7592TIP3 OH279349 1.725 1.923 11.772 0.2836 0.0406 0.3038 7592TIP3 H179350 1.656 1.874 11.726 1.3653 -0.4422 -0.8623 7592TIP3 H279351 1.719 1.893 11.862 -2.2005 1.3535 0.6494 7593TIP3 OH279352 3.622 2.756 10.145 0.0932 0.3366 0.2680 7593TIP3 H179353 3.596 2.691 10.210 1.5035 -0.7515 -0.1893 7593TIP3 H279354 3.588 2.721 10.062 1.6136 -0.3415 -0.1138 7594TIP3 OH279355 3.080 7.426 1.074 0.0783 -0.1751 -0.3128 7594TIP3 H179356 3.000 7.397 1.118 -0.6657 0.6594 -1.0644 7594TIP3 H279357 3.150 7.411 1.138 -0.8444 0.2213 0.8369 7595TIP3 OH279358 5.594 6.291 8.775 0.4049 -0.3429 -0.2362 7595TIP3 H179359 5.545 6.215 8.743 1.2782 -0.1205 -2.2764 7595TIP3 H279360 5.682 6.257 8.791 0.9906 0.3143 -1.8333 7596TIP3 OH279361 0.562 10.229 12.320 -0.1052 -0.5981 0.0252 7596TIP3 H179362 0.519 10.314 12.313 -0.8283 -1.0070 -0.7196 7596TIP3 H279363 0.541 10.185 12.238 0.0302 -1.5989 0.5121 7597TIP3 OH279364 4.661 7.783 12.874 0.5227 0.0689 -0.9374 7597TIP3 H179365 4.595 7.724 12.837 0.0846 -0.1385 0.1253 7597TIP3 H279366 4.626 7.871 12.859 0.2455 -0.0235 -0.8426 7598TIP3 OH279367 5.630 0.070 8.654 -0.0932 -0.2706 0.6864 7598TIP3 H179368 5.662 -0.013 8.619 -0.6103 -0.3539 0.4068 7598TIP3 H279369 5.546 0.049 8.694 -1.3844 0.5424 -1.4875 7599TIP3 OH279370 11.475 7.045 11.613 0.2650 0.1443 -0.6514 7599TIP3 H179371 11.556 7.067 11.567 0.5572 0.1344 -0.1526 7599TIP3 H279372 11.421 7.124 11.606 1.6747 1.4818 1.9235 7600TIP3 OH279373 3.383 0.868 0.363 0.2061 -0.8370 -0.2812 7600TIP3 H179374 3.403 0.782 0.399 0.6853 -0.8893 -0.6578 7600TIP3 H279375 3.467 0.900 0.328 0.1219 -0.0478 0.2002 7601TIP3 OH279376 6.231 4.856 11.390 -0.7671 0.1409 0.6230 7601TIP3 H179377 6.175 4.896 11.324 0.2898 -0.6911 -0.8472 7601TIP3 H279378 6.289 4.927 11.418 -1.1672 0.4802 0.6020 7602TIP3 OH279379 9.588 0.440 9.225 0.1990 -0.1512 0.1159 7602TIP3 H179380 9.668 0.444 9.172 -0.1775 -0.2819 -0.4636 7602TIP3 H279381 9.599 0.362 9.279 -0.3884 -1.2933 -1.3604 7603TIP3 OH279382 4.287 0.196 10.324 0.2849 1.1376 0.1974 7603TIP3 H179383 4.347 0.124 10.304 -1.3336 -0.1097 -0.3197 7603TIP3 H279384 4.303 0.259 10.253 -2.1625 -1.2415 -2.7811 7604TIP3 OH279385 1.051 0.832 10.654 0.5742 0.2682 -0.6751 7604TIP3 H179386 1.034 0.871 10.568 0.0822 0.6731 -0.3990 7604TIP3 H279387 0.985 0.764 10.663 0.1579 0.7137 -0.3137 7605TIP3 OH279388 10.482 0.907 12.310 -0.0398 -0.2475 -0.0251 7605TIP3 H179389 10.394 0.870 12.317 -0.5896 0.9102 -0.4859 7605TIP3 H279390 10.517 0.871 12.229 -0.3589 -0.1948 -0.1892 7606TIP3 OH279391 5.509 2.219 10.775 0.7175 -0.0820 -0.4659 7606TIP3 H179392 5.582 2.232 10.714 0.4052 -0.5625 -0.9543 7606TIP3 H279393 5.533 2.270 10.852 1.0195 0.7098 -1.0692 7607TIP3 OH279394 5.728 4.939 11.661 -0.1930 0.1525 -0.1065 7607TIP3 H179395 5.778 4.981 11.731 -1.1913 -0.4212 0.9827 7607TIP3 H279396 5.637 4.942 11.691 -1.1866 2.8434 -2.8303 7608TIP3 OH279397 7.628 8.035 9.047 0.0127 0.1125 0.0941 7608TIP3 H179398 7.636 8.020 8.953 1.9531 -1.0985 0.3899 7608TIP3 H279399 7.634 8.130 9.057 -0.4705 0.2677 -1.0165 7609TIP3 OH279400 8.939 11.457 0.345 0.3724 0.0308 0.1679 7609TIP3 H179401 8.907 11.504 0.268 0.0772 -0.0500 0.2423 7609TIP3 H279402 8.967 11.372 0.312 0.0193 -0.0947 0.1883 7610TIP3 OH279403 5.407 2.848 10.447 0.1231 0.3402 -0.2999 7610TIP3 H179404 5.473 2.918 10.437 -0.7753 1.5656 1.7647 7610TIP3 H279405 5.446 2.787 10.509 -0.2517 0.5400 0.1383 7611TIP3 OH279406 7.015 6.936 9.114 -0.1353 0.4816 -0.5947 7611TIP3 H179407 6.994 7.029 9.124 -1.6933 0.1126 0.0386 7611TIP3 H279408 6.976 6.912 9.030 -1.0857 0.0932 -0.0616 7612TIP3 OH279409 5.198 0.339 13.505 0.0871 0.4582 -0.1783 7612TIP3 H179410 5.259 0.412 13.499 2.3018 -1.2901 0.0853 7612TIP3 H279411 5.115 0.379 13.532 1.0776 2.9008 -0.5394 7613TIP3 OH279412 9.471 3.386 1.537 -0.1885 -0.0175 0.9032 7613TIP3 H179413 9.466 3.476 1.571 0.8229 0.4588 -0.1475 7613TIP3 H279414 9.471 3.331 1.615 1.7664 1.0223 1.6977 7614TIP3 OH279415 6.664 8.723 9.598 0.1217 -0.2194 0.3075 7614TIP3 H179416 6.731 8.732 9.531 -0.2740 -0.9627 -0.2076 7614TIP3 H279417 6.617 8.643 9.574 -1.5390 0.7625 0.1159 7615TIP3 OH279418 2.598 3.249 2.651 -0.6578 1.3330 0.0737 7615TIP3 H179419 2.653 3.174 2.674 -2.9195 0.0569 1.7240 7615TIP3 H279420 2.632 3.279 2.567 0.8179 -1.0386 -0.2688 7616TIP3 OH279421 9.793 4.902 9.328 0.4422 -0.4337 0.0366 7616TIP3 H179422 9.879 4.941 9.315 -0.3438 0.7843 -1.8537 7616TIP3 H279423 9.771 4.864 9.243 -0.9512 -0.6237 0.4593 7617TIP3 OH279424 9.257 0.732 13.543 -0.2344 -0.4634 -0.8212 7617TIP3 H179425 9.175 0.694 13.509 0.1602 -1.9472 -0.1714 7617TIP3 H279426 9.321 0.716 13.474 -0.1428 -0.6945 -0.6838 7618TIP3 OH279427 7.805 9.675 11.673 0.0959 -1.0339 -0.8787 7618TIP3 H179428 7.747 9.674 11.748 1.5354 -1.9413 0.2715 7618TIP3 H279429 7.814 9.583 11.648 0.6475 -0.8681 -1.3325 7619TIP3 OH279430 10.472 1.048 2.020 0.0371 0.1678 0.2539 7619TIP3 H179431 10.445 1.053 1.928 -0.2163 -1.6108 0.2077 7619TIP3 H279432 10.567 1.053 2.018 0.0487 -0.1865 -0.1473 7620TIP3 OH279433 11.543 8.285 12.149 -0.7315 0.7238 0.0647 7620TIP3 H179434 11.613 8.310 12.089 2.0722 -2.2790 1.6920 7620TIP3 H279435 11.502 8.208 12.109 -2.9355 2.2030 -0.6672 7621TIP3 OH279436 5.125 11.127 10.841 -0.0841 -0.2622 -0.9970 7621TIP3 H179437 5.050 11.116 10.899 0.8247 -2.1514 -0.0963 7621TIP3 H279438 5.200 11.095 10.891 1.0138 -0.2806 -2.5566 7622TIP3 OH279439 2.095 4.932 9.925 0.7124 0.2931 0.1067 7622TIP3 H179440 2.175 4.887 9.951 0.4231 0.2218 0.9155 7622TIP3 H279441 2.038 4.925 10.002 0.7101 2.1226 0.3182 7623TIP3 OH279442 10.866 4.146 12.379 -0.3922 -0.1990 0.2772 7623TIP3 H179443 10.875 4.139 12.474 1.6609 2.0034 0.3384 7623TIP3 H279444 10.827 4.063 12.353 0.7715 -1.6806 2.8303 7624TIP3 OH279445 6.466 2.969 12.032 -0.5471 -0.2337 0.1562 7624TIP3 H179446 6.459 2.878 12.060 0.4634 -0.9025 -1.5941 7624TIP3 H279447 6.423 2.971 11.947 -0.1287 0.8130 -0.0481 7625TIP3 OH279448 8.562 10.290 12.530 -0.5724 -0.0166 0.1023 7625TIP3 H179449 8.542 10.206 12.489 0.5263 -0.0746 -0.3245 7625TIP3 H279450 8.596 10.267 12.616 0.6670 -0.0651 -0.3889 7626TIP3 OH279451 10.940 6.928 10.443 0.3241 -0.1234 -0.1672 7626TIP3 H179452 10.870 6.952 10.382 -0.4351 -3.1957 -0.7020 7626TIP3 H279453 10.894 6.893 10.520 1.2730 -0.0372 0.4519 7627TIP3 OH279454 9.138 8.562 8.796 -0.2350 -0.0744 0.6378 7627TIP3 H179455 9.181 8.497 8.740 0.2181 -0.1748 1.1013 7627TIP3 H279456 9.123 8.637 8.738 1.0438 0.1692 0.6022 7628TIP3 OH279457 8.259 11.423 3.074 -0.0640 -0.3182 0.4093 7628TIP3 H179458 8.318 11.491 3.106 0.5939 -1.0260 0.7309 7628TIP3 H279459 8.291 11.402 2.987 -1.5438 1.2411 -0.5871 7629TIP3 OH279460 11.247 8.546 13.356 -0.2891 -0.6346 -0.6061 7629TIP3 H179461 11.172 8.561 13.299 0.0897 2.0657 -0.5327 7629TIP3 H279462 11.283 8.633 13.371 2.8469 -1.8208 -0.5838 7630TIP3 OH279463 4.745 10.030 10.440 0.1365 0.2666 0.3475 7630TIP3 H179464 4.827 10.073 10.415 0.4703 -0.2576 0.5258 7630TIP3 H279465 4.703 10.092 10.500 0.2513 0.6690 0.0244 7631TIP3 OH279466 0.200 3.079 0.964 -0.0071 0.2255 -0.1325 7631TIP3 H179467 0.252 3.150 1.003 1.3653 -0.9634 0.2644 7631TIP3 H279468 0.169 3.115 0.881 1.1479 1.1008 -0.2085 7632TIP3 OH279469 5.514 0.817 9.659 0.5822 -0.4183 0.2106 7632TIP3 H179470 5.493 0.746 9.598 0.3374 -1.0652 1.0305 7632TIP3 H279471 5.490 0.897 9.612 1.4913 -0.8144 -0.9932 7633TIP3 OH279472 5.966 2.689 12.832 -0.4208 0.0071 0.2641 7633TIP3 H179473 6.038 2.734 12.788 -0.3970 -0.2177 0.0701 7633TIP3 H279474 5.888 2.735 12.804 -0.3161 0.5471 0.8447 7634TIP3 OH279475 6.412 1.978 13.275 0.4070 0.5623 0.0092 7634TIP3 H179476 6.387 1.967 13.366 -1.2655 2.4974 -0.1541 7634TIP3 H279477 6.331 2.001 13.229 0.8942 -1.7772 -2.2887 7635TIP3 OH279478 6.368 8.558 9.332 -0.4088 -0.7564 0.0434 7635TIP3 H179479 6.340 8.489 9.392 -0.1200 0.4432 1.6297 7635TIP3 H279480 6.346 8.639 9.377 -0.8172 0.2125 -1.8134 7636TIP3 OH279481 9.139 10.186 4.556 -0.0731 0.0865 -0.6080 7636TIP3 H179482 9.177 10.098 4.557 -0.3752 -0.0491 -1.0224 7636TIP3 H279483 9.102 10.197 4.644 1.8133 0.6216 0.1830 7637TIP3 OH279484 2.776 1.030 12.380 -0.0442 0.7577 0.3071 7637TIP3 H179485 2.788 1.019 12.285 1.8464 -1.3157 0.7042 7637TIP3 H279486 2.698 0.979 12.400 0.3605 0.0025 0.0220 7638TIP3 OH279487 8.073 9.427 10.215 0.6779 0.5517 0.1637 7638TIP3 H179488 8.028 9.386 10.288 1.0757 -1.0153 -0.4343 7638TIP3 H279489 8.165 9.431 10.242 0.9716 -0.8279 -0.5606 7639TIP3 OH279490 8.670 7.689 9.233 -0.1540 -0.4566 0.2027 7639TIP3 H179491 8.746 7.701 9.175 0.3407 -1.1347 0.6875 7639TIP3 H279492 8.608 7.757 9.206 -0.4341 -1.4530 -1.9029 7640TIP3 OH279493 0.204 10.711 9.504 -0.1176 -0.2390 -0.9070 7640TIP3 H179494 0.251 10.794 9.501 -0.3017 -0.0815 0.2029 7640TIP3 H279495 0.256 10.654 9.561 -2.0567 0.5167 1.8474 7641TIP3 OH279496 3.098 3.529 10.867 -0.0392 0.7475 0.7929 7641TIP3 H179497 3.060 3.590 10.931 -0.9263 0.4001 0.6107 7641TIP3 H279498 3.023 3.480 10.834 0.5894 -0.0091 0.4692 7642TIP3 OH279499 6.308 5.665 8.903 -0.0351 0.7771 0.4144 7642TIP3 H179500 6.226 5.640 8.860 -0.2953 0.4237 1.0989 7642TIP3 H279501 6.377 5.638 8.841 -0.3815 -0.1994 0.4345 7643TIP3 OH279502 9.524 6.028 9.387 0.0112 0.7899 0.0450 7643TIP3 H179503 9.507 6.119 9.363 1.0005 1.1768 0.7690 7643TIP3 H279504 9.446 5.981 9.356 -0.0429 1.6969 -1.2889 7644TIP3 OH279505 5.465 3.758 1.833 -0.3935 -0.1716 -0.4236 7644TIP3 H179506 5.493 3.839 1.791 2.2742 -1.0954 -0.6192 7644TIP3 H279507 5.492 3.689 1.772 2.5646 -1.4854 2.1315 7645TIP3 OH279508 8.607 9.834 1.417 -0.2213 0.3768 0.2461 7645TIP3 H179509 8.587 9.775 1.344 1.8858 -2.6959 1.9154 7645TIP3 H279510 8.529 9.833 1.472 -0.7349 0.3040 -0.4772 7646TIP3 OH279511 11.148 10.469 12.131 0.4239 -0.1413 0.1556 7646TIP3 H179512 11.082 10.476 12.062 -0.2698 -1.0205 0.7092 7646TIP3 H279513 11.119 10.395 12.184 1.7649 -0.4336 0.5158 7647TIP3 OH279514 10.282 10.965 11.806 -0.0597 -0.9395 0.2204 7647TIP3 H179515 10.190 10.954 11.829 0.0573 -0.3030 1.0866 7647TIP3 H279516 10.330 10.940 11.885 0.4797 -0.7362 -0.0310 7648TIP3 OH279517 6.077 3.768 0.568 -0.3161 0.3114 0.7647 7648TIP3 H179518 5.987 3.797 0.550 0.0662 0.9569 -0.1675 7648TIP3 H279519 6.070 3.718 0.649 -1.5497 0.1992 0.6101 7649TIP3 OH279520 7.636 1.251 10.593 -0.3993 -0.0597 -0.6515 7649TIP3 H179521 7.552 1.280 10.558 -0.5635 -0.4797 -0.6179 7649TIP3 H279522 7.689 1.232 10.516 -1.2166 -2.3098 -0.7520 7650TIP3 OH279523 8.653 3.516 1.528 -0.7762 -0.4141 1.2179 7650TIP3 H179524 8.723 3.554 1.581 0.3580 0.4609 -0.8016 7650TIP3 H279525 8.593 3.589 1.513 0.1503 0.0255 -0.6326 7651TIP3 OH279526 8.315 1.210 0.915 0.0822 -0.0955 -0.4637 7651TIP3 H179527 8.254 1.171 0.977 1.4221 -1.5520 0.0128 7651TIP3 H279528 8.296 1.304 0.918 0.1250 -0.1049 2.2099 7652TIP3 OH279529 9.915 9.677 11.565 0.0446 0.3116 0.1610 7652TIP3 H179530 9.847 9.743 11.549 -0.0961 -0.2640 -1.8120 7652TIP3 H279531 9.896 9.607 11.504 1.0093 -0.9783 1.2750 7653TIP3 OH279532 6.185 1.171 9.242 0.3662 0.0330 0.1168 7653TIP3 H179533 6.191 1.084 9.281 -2.0082 -0.1857 0.1642 7653TIP3 H279534 6.104 1.168 9.190 -0.3692 2.5107 0.9878 7654TIP3 OH279535 9.413 7.819 12.911 0.1182 -0.2451 0.8175 7654TIP3 H179536 9.390 7.782 12.996 -1.0457 -1.3590 0.0448 7654TIP3 H279537 9.361 7.770 12.848 0.1716 1.2600 -0.4592 7655TIP3 OH279538 9.807 6.570 10.651 -0.2190 -0.0692 -0.4081 7655TIP3 H179539 9.863 6.493 10.638 1.4979 1.2791 -1.2601 7655TIP3 H279540 9.728 6.551 10.600 -0.3344 -1.7395 0.3173 7656TIP3 OH279541 2.071 0.044 9.986 0.4339 0.3745 -0.4640 7656TIP3 H179542 2.040 0.009 9.903 0.2930 1.6507 -0.9707 7656TIP3 H279543 1.993 0.074 10.031 0.6363 0.8887 -0.4484 7657TIP3 OH279544 1.163 2.711 9.317 0.3210 0.1463 0.3148 7657TIP3 H179545 1.068 2.704 9.311 0.1792 0.8459 1.3227 7657TIP3 H279546 1.181 2.804 9.302 0.5819 0.5159 2.5300 7658TIP3 OH279547 10.889 8.907 0.760 0.1029 0.3034 0.1111 7658TIP3 H179548 10.849 8.948 0.837 -0.9209 3.0573 -1.7222 7658TIP3 H279549 10.964 8.858 0.795 -1.3748 -0.1111 3.0046 7659TIP3 OH279550 9.396 6.103 0.791 -0.2703 -0.1614 0.1292 7659TIP3 H179551 9.308 6.089 0.757 0.1680 -0.1932 -1.0292 7659TIP3 H279552 9.450 6.117 0.714 1.2618 -2.8291 0.5553 7660TIP3 OH279553 10.642 0.574 13.358 0.3496 -0.3447 -0.2972 7660TIP3 H179554 10.705 0.596 13.427 -0.0858 2.0874 -0.5823 7660TIP3 H279555 10.590 0.654 13.348 -1.3198 -1.5560 -1.6191 7661TIP3 OH279556 11.299 4.138 9.230 0.0008 0.5325 0.1916 7661TIP3 H179557 11.256 4.173 9.308 0.6329 -0.5311 1.0472 7661TIP3 H279558 11.233 4.083 9.188 -0.2328 0.8384 0.1554 7662TIP3 OH279559 6.824 10.319 1.803 0.3582 0.3432 -0.1518 7662TIP3 H179560 6.753 10.348 1.745 -0.0195 1.2179 0.7230 7662TIP3 H279561 6.840 10.228 1.778 0.4366 0.7912 -1.8707 7663TIP3 OH279562 6.121 7.398 2.839 -0.4765 0.1539 -0.2600 7663TIP3 H179563 6.196 7.368 2.890 -0.4865 -1.2845 -1.0341 7663TIP3 H279564 6.114 7.491 2.859 0.8086 0.0711 0.7059 7664TIP3 OH279565 6.213 11.338 11.623 -0.0376 0.5277 -0.3521 7664TIP3 H179566 6.250 11.267 11.676 -0.3573 1.1090 0.6542 7664TIP3 H279567 6.286 11.398 11.609 -0.4168 1.3753 1.1345 7665TIP3 OH279568 9.455 5.146 8.373 0.4124 0.4872 -0.4943 7665TIP3 H179569 9.394 5.141 8.300 -0.4255 -1.1970 0.2683 7665TIP3 H279570 9.408 5.192 8.442 0.8633 1.2462 -0.6819 7666TIP3 OH279571 2.250 2.807 12.660 0.1001 0.2443 0.6426 7666TIP3 H179572 2.282 2.798 12.750 -1.0704 0.9453 1.1605 7666TIP3 H279573 2.306 2.749 12.609 1.2846 0.3967 1.6958 7667TIP3 OH279574 8.112 0.795 3.970 -0.0644 0.2342 -0.3036 7667TIP3 H179575 8.187 0.854 3.985 2.0041 -1.7899 -1.9721 7667TIP3 H279576 8.044 0.852 3.933 1.2783 1.8431 -0.4500 7668TIP3 OH279577 9.219 10.537 10.063 0.3501 0.0410 0.8223 7668TIP3 H179578 9.237 10.520 10.155 0.4146 -1.0043 0.6214 7668TIP3 H279579 9.128 10.509 10.050 0.4547 -0.1500 0.4840 7669TIP3 OH279580 2.626 3.721 13.217 0.1879 0.4511 -0.4600 7669TIP3 H179581 2.564 3.652 13.237 0.0824 0.8320 0.5402 7669TIP3 H279582 2.680 3.685 13.146 -1.3699 0.2483 -1.5808 7670TIP3 OH279583 2.172 9.656 11.963 0.0959 0.4914 0.2101 7670TIP3 H179584 2.264 9.676 11.947 0.0420 1.9307 1.4732 7670TIP3 H279585 2.126 9.689 11.886 0.3318 2.8617 0.9910 7671TIP3 OH279586 7.097 4.867 2.195 0.1226 -1.1191 -0.1870 7671TIP3 H179587 7.105 4.805 2.123 2.2420 0.8856 -1.7969 7671TIP3 H279588 7.175 4.853 2.248 -0.2439 -0.9577 0.4074 7672TIP3 OH279589 0.439 7.611 11.590 0.2658 -0.2426 -0.2156 7672TIP3 H179590 0.381 7.675 11.631 -1.2330 -0.7279 -1.4794 7672TIP3 H279591 0.482 7.567 11.664 0.8840 1.7354 0.7003 7673TIP3 OH279592 0.437 9.414 11.894 0.6023 -0.1370 0.6971 7673TIP3 H179593 0.510 9.417 11.832 0.2229 -0.2829 0.2343 7673TIP3 H279594 0.469 9.359 11.965 0.2541 -1.9106 -0.4485 7674TIP3 OH279595 9.178 10.188 5.304 0.5360 -0.7202 0.1794 7674TIP3 H179596 9.105 10.242 5.276 0.7582 -0.1774 0.6268 7674TIP3 H279597 9.146 10.098 5.294 0.4005 -0.5405 -1.1936 7675TIP3 OH279598 1.817 2.250 1.357 0.0114 0.0699 -0.9119 7675TIP3 H179599 1.884 2.279 1.295 -1.0116 2.6493 -0.9314 7675TIP3 H279600 1.828 2.308 1.433 0.6348 -2.4028 1.0174 7676TIP3 OH279601 10.138 2.870 11.836 -0.2650 -0.3049 0.2679 7676TIP3 H179602 10.061 2.893 11.786 -0.8575 0.0400 1.3048 7676TIP3 H279603 10.170 2.953 11.872 -0.4114 -0.6440 1.2197 7677TIP3 OH279604 5.293 9.107 9.703 0.2385 -0.1528 0.4592 7677TIP3 H179605 5.343 9.051 9.643 0.4446 0.5734 -0.0614 7677TIP3 H279606 5.323 9.196 9.683 0.4421 0.0900 1.7704 7678TIP3 OH279607 8.994 9.338 13.468 -0.8139 0.5624 0.3625 7678TIP3 H179608 9.044 9.326 13.549 -2.7778 1.1446 1.7223 7678TIP3 H279609 8.961 9.428 13.473 -1.6905 0.3182 -0.6729 7679TIP3 OH279610 6.535 7.390 1.945 -0.2811 0.5853 0.3974 7679TIP3 H179611 6.518 7.447 1.870 0.9459 0.4848 0.0086 7679TIP3 H279612 6.605 7.331 1.915 -1.6252 -1.2700 0.7152 7680TIP3 OH279613 8.390 4.096 1.662 0.3876 0.0591 -0.5247 7680TIP3 H179614 8.327 4.080 1.732 1.9832 -0.3026 0.8939 7680TIP3 H279615 8.404 4.191 1.664 1.6376 -0.1125 0.8093 7681TIP3 OH279616 1.942 7.322 9.517 -0.0341 -0.2959 -0.7025 7681TIP3 H179617 1.952 7.239 9.471 0.1684 -1.7955 1.8399 7681TIP3 H279618 2.024 7.369 9.501 1.7127 -2.4496 1.1025 7682TIP3 OH279619 5.928 6.996 10.118 0.6903 -0.2123 -0.1830 7682TIP3 H179620 5.837 6.996 10.089 0.4142 -1.0074 0.6370 7682TIP3 H279621 5.953 7.088 10.119 -0.5903 0.1622 1.0368 7683TIP3 OH279622 1.493 6.320 12.048 -0.0685 -0.3698 0.1148 7683TIP3 H179623 1.461 6.252 11.989 1.1484 2.0612 -3.7803 7683TIP3 H279624 1.420 6.382 12.055 0.2710 0.0663 -0.1074 7684TIP3 OH279625 9.431 10.684 11.888 -0.6994 0.8083 -0.3354 7684TIP3 H179626 9.378 10.676 11.968 -1.1084 -1.3397 -0.7637 7684TIP3 H279627 9.391 10.757 11.841 -0.8541 1.7019 1.0932 7685TIP3 OH279628 10.851 3.686 11.152 0.2194 0.2549 -0.0122 7685TIP3 H179629 10.801 3.718 11.227 0.9479 -1.1432 1.1122 7685TIP3 H279630 10.935 3.659 11.188 1.5502 1.8152 -1.7372 7686TIP3 OH279631 9.536 1.360 9.759 0.3139 -0.1222 -0.2508 7686TIP3 H179632 9.464 1.373 9.821 -0.1481 -0.3767 -0.7241 7686TIP3 H279633 9.591 1.293 9.800 -0.0834 -0.4170 -0.1899 7687TIP3 OH279634 8.198 2.213 13.585 -0.1315 -0.3701 0.5639 7687TIP3 H179635 8.275 2.237 13.636 -0.5918 -1.7179 1.9738 7687TIP3 H279636 8.229 2.143 13.527 0.0298 0.0804 0.1023 7688TIP3 OH279637 10.062 4.185 12.086 -0.4476 -0.7818 0.0628 7688TIP3 H179638 10.139 4.181 12.144 -0.4379 1.8605 0.3669 7688TIP3 H279639 10.089 4.140 12.006 1.0430 -0.8117 0.5563 7689TIP3 OH279640 8.032 5.004 9.700 0.1275 0.5718 0.3966 7689TIP3 H179641 8.097 4.945 9.661 -0.7759 -0.1040 -0.1325 7689TIP3 H279642 8.016 4.967 9.787 -0.8687 -0.3389 -0.1515 7690TIP3 OH279643 10.035 6.278 11.000 -0.7630 -0.0138 -0.0892 7690TIP3 H179644 10.116 6.227 11.003 -0.8994 -0.3470 -1.2341 7690TIP3 H279645 9.982 6.245 11.072 -1.0562 -1.9043 -1.1070 7691TIP3 OH279646 3.603 10.537 11.708 -0.4749 0.1465 -0.3938 7691TIP3 H179647 3.688 10.539 11.664 -1.0171 -0.2204 -1.4710 7691TIP3 H279648 3.589 10.628 11.734 0.2555 0.2084 -0.1789 7692TIP3 OH279649 5.493 11.568 0.198 -0.6031 0.1054 0.4101 7692TIP3 H179650 5.480 11.530 0.111 -0.9790 0.1429 0.4472 7692TIP3 H279651 5.584 11.548 0.220 -0.8709 -1.0338 0.5539 7693TIP3 OH279652 8.964 9.860 9.913 0.7650 0.4291 0.1954 7693TIP3 H179653 8.887 9.899 9.954 0.2318 0.6004 -0.9179 7693TIP3 H279654 8.978 9.777 9.960 -1.7764 -0.9644 -1.3122 7694TIP3 OH279655 10.179 5.283 9.682 0.5190 0.2977 0.0919 7694TIP3 H179656 10.155 5.333 9.760 -2.2874 -0.9977 0.1710 7694TIP3 H279657 10.168 5.346 9.610 -0.2869 0.5872 0.4477 7695TIP3 OH279658 8.197 6.532 11.832 -0.2335 0.6907 0.0520 7695TIP3 H179659 8.141 6.609 11.845 -0.0110 0.7186 0.8250 7695TIP3 H279660 8.216 6.500 11.920 -0.9189 -0.6809 -0.2682 7696TIP3 OH279661 9.017 4.951 8.475 -0.0878 -0.3476 0.1183 7696TIP3 H179662 9.027 5.040 8.510 0.3410 -0.3931 0.1189 7696TIP3 H279663 8.927 4.948 8.442 -0.7840 -0.5312 1.9034 7697TIP3 OH279664 6.696 1.241 9.722 -0.3734 0.3024 -0.0595 7697TIP3 H179665 6.670 1.226 9.631 0.8162 0.3949 -0.4319 7697TIP3 H279666 6.630 1.195 9.774 -0.0371 -1.3311 -1.0247 7698TIP3 OH279667 9.279 4.927 3.599 0.2053 0.3195 0.0710 7698TIP3 H179668 9.361 4.908 3.554 0.5479 0.4760 0.6108 7698TIP3 H279669 9.212 4.878 3.551 0.8356 -1.0080 0.5055 7699TIP3 OH279670 6.676 8.918 10.805 0.7729 -0.0092 -0.1813 7699TIP3 H179671 6.718 8.886 10.724 1.3574 -2.5392 1.0329 7699TIP3 H279672 6.661 8.839 10.857 -0.7441 1.4241 1.6862 7700TIP3 OH279673 9.757 2.479 10.771 -0.1541 -0.5996 0.0722 7700TIP3 H179674 9.824 2.413 10.751 -0.3957 -0.9060 0.2782 7700TIP3 H279675 9.688 2.430 10.815 -0.3520 -0.2133 0.1869 7701TIP3 OH279676 6.328 7.466 10.069 0.7560 0.0961 0.0830 7701TIP3 H179677 6.335 7.414 9.989 -0.9705 3.2488 -2.3634 7701TIP3 H279678 6.392 7.536 10.058 -1.5145 2.3103 -0.1969 7702TIP3 OH279679 9.059 8.675 8.277 -0.1979 -0.2515 -0.0848 7702TIP3 H179680 9.019 8.716 8.200 0.4754 -0.1093 -0.3619 7702TIP3 H279681 9.143 8.642 8.246 0.4146 0.4728 0.7647 7703TIP3 OH279682 9.627 6.982 9.596 -0.2542 -0.3288 -0.3435 7703TIP3 H179683 9.662 6.960 9.510 0.1966 0.1848 -0.2952 7703TIP3 H279684 9.547 6.929 9.603 0.5971 -1.6820 -0.3663 7704TIP3 OH279685 7.411 3.986 13.287 -0.1602 -0.1717 0.2760 7704TIP3 H179686 7.386 3.944 13.205 2.1588 -1.5443 0.1964 7704TIP3 H279687 7.406 3.916 13.353 1.3309 -0.0010 0.6144 7705TIP3 OH279688 3.431 8.981 10.707 -0.2497 -0.4554 0.8912 7705TIP3 H179689 3.411 9.009 10.796 0.8343 -0.4538 1.1481 7705TIP3 H279690 3.357 9.012 10.655 0.4748 2.2219 1.2776 7706TIP3 OH279691 1.306 1.041 10.360 -0.1247 0.1156 0.1737 7706TIP3 H179692 1.311 1.001 10.273 1.7053 0.0519 0.2797 7706TIP3 H279693 1.351 0.979 10.417 -1.1274 0.2643 1.1599 7707TIP3 OH279694 7.096 5.234 9.672 0.2414 -0.1100 0.2102 7707TIP3 H179695 7.072 5.262 9.584 1.0561 -1.6977 -0.5682 7707TIP3 H279696 7.183 5.270 9.686 0.1623 0.0397 0.3196 7708TIP3 OH279697 7.914 10.666 8.563 -0.0829 0.2988 -0.0549 7708TIP3 H179698 7.913 10.735 8.498 -0.3920 0.6647 0.3346 7708TIP3 H279699 7.925 10.585 8.513 -0.6150 0.5492 -0.5742 7709TIP3 OH279700 7.844 9.524 9.788 0.3637 -0.0636 0.5537 7709TIP3 H179701 7.926 9.487 9.821 0.6396 -1.7962 -1.8226 7709TIP3 H279702 7.776 9.477 9.836 0.7515 -0.4144 0.7721 7710TIP3 OH279703 7.553 6.825 10.989 -0.0396 -1.1769 0.6750 7710TIP3 H179704 7.635 6.834 10.940 -0.5716 -0.5575 -0.1363 7710TIP3 H279705 7.566 6.749 11.045 0.4287 -2.2138 -0.7844 7711TIP3 OH279706 1.245 0.166 9.133 0.1183 0.1443 0.6283 7711TIP3 H179707 1.169 0.145 9.078 0.3343 1.0306 -0.0233 7711TIP3 H279708 1.307 0.094 9.117 -0.2149 -0.1141 0.4786 7712TIP3 OH279709 9.493 2.012 9.008 -0.3485 0.1460 0.1670 7712TIP3 H179710 9.412 2.050 9.040 -0.4934 -1.4392 1.8261 7712TIP3 H279711 9.487 2.018 8.912 -2.1134 0.6367 0.2869 7713TIP3 OH279712 1.076 2.888 9.092 -0.6383 -0.0530 0.4534 7713TIP3 H179713 1.153 2.915 9.042 -1.4205 -1.4964 -1.6771 7713TIP3 H279714 1.005 2.944 9.059 -0.9970 -0.4528 0.5283 7714TIP3 OH279715 7.433 4.481 12.271 0.2752 0.5974 -0.4898 7714TIP3 H179716 7.368 4.417 12.245 1.2219 -0.2769 -0.7614 7714TIP3 H279717 7.474 4.444 12.349 -0.4784 1.7884 0.5147 7715TIP3 OH279718 7.542 1.204 12.038 -0.1176 -0.0519 0.0854 7715TIP3 H179719 7.516 1.142 11.970 -1.2039 -1.0695 1.3685 7715TIP3 H279720 7.613 1.255 11.998 0.1011 -1.4131 -1.3800 7716TIP3 OH279721 0.323 10.952 9.447 0.0976 -0.1102 -0.0132 7716TIP3 H179722 0.381 11.005 9.503 -0.6748 1.6028 -0.7601 7716TIP3 H279723 0.333 10.990 9.360 -2.0912 0.2090 -0.1685 7717TIP3 OH279724 9.895 0.232 11.567 -0.1275 -0.3709 -0.3139 7717TIP3 H179725 9.978 0.277 11.553 -0.0364 0.6217 2.6397 7717TIP3 H279726 9.831 0.302 11.578 -0.5973 -0.9754 1.1193 7718TIP3 OH279727 8.859 9.368 12.374 -0.0463 -0.3753 0.1882 7718TIP3 H179728 8.953 9.361 12.391 -0.1010 -0.1577 0.5766 7718TIP3 H279729 8.830 9.277 12.360 1.0742 -0.2662 -4.6027 7719TIP3 OH279730 0.377 10.191 9.270 -0.1940 -0.1223 -0.1032 7719TIP3 H179731 0.415 10.108 9.241 0.8311 -0.1486 1.1916 7719TIP3 H279732 0.437 10.222 9.339 0.2414 2.3936 -1.4942 7720TIP3 OH279733 9.320 10.905 8.415 0.6160 -0.1548 0.0707 7720TIP3 H179734 9.367 10.837 8.367 1.7143 0.6567 -0.0381 7720TIP3 H279735 9.289 10.965 8.347 3.1135 1.5986 0.3125 7721TIP3 OH279736 7.257 4.045 1.477 0.1861 0.6764 -0.0722 7721TIP3 H179737 7.169 4.083 1.479 -0.0369 0.1275 1.0191 7721TIP3 H279738 7.283 4.040 1.569 1.9811 2.2285 -0.4325 7722TIP3 OH279739 5.715 1.369 12.175 0.1065 -0.1133 0.2635 7722TIP3 H179740 5.753 1.288 12.207 0.3373 0.2399 0.8987 7722TIP3 H279741 5.627 1.371 12.213 -0.6318 -0.9839 -1.2921 7723TIP3 OH279742 4.933 7.830 10.312 0.4007 0.3806 0.7854 7723TIP3 H179743 4.992 7.776 10.365 1.2710 2.4617 2.0909 7723TIP3 H279744 4.983 7.851 10.233 -0.3786 -1.5824 -0.2975 7724TIP3 OH279745 8.920 6.776 10.769 -0.2013 -0.2876 0.4793 7724TIP3 H179746 9.000 6.821 10.795 -0.4946 -0.2162 1.3108 7724TIP3 H279747 8.850 6.838 10.790 -0.4182 0.1615 -1.4120 7725TIP3 OH279748 4.488 0.226 13.214 -0.3239 -0.0915 -0.1729 7725TIP3 H179749 4.521 0.137 13.227 -1.9455 -0.4926 1.7265 7725TIP3 H279750 4.508 0.271 13.297 -0.6331 0.9352 -0.6365 7726TIP3 OH279751 8.141 7.462 0.545 -0.2540 -0.3380 -0.5609 7726TIP3 H179752 8.219 7.497 0.503 -0.3543 -0.3078 -0.7252 7726TIP3 H279753 8.070 7.483 0.484 -0.5999 0.8849 0.2221 7727TIP3 OH279754 10.470 0.833 9.804 -0.8058 0.6940 0.2817 7727TIP3 H179755 10.390 0.797 9.767 -1.8220 2.5640 0.5349 7727TIP3 H279756 10.476 0.794 9.891 -1.0959 0.0779 0.0345 7728TIP3 OH279757 9.863 5.242 9.448 0.1891 0.0439 0.4188 7728TIP3 H179758 9.894 5.323 9.487 0.6220 -0.0166 0.2022 7728TIP3 H279759 9.773 5.261 9.422 0.9759 1.2066 -1.7120 7729TIP3 OH279760 3.977 8.780 10.555 -0.9036 -0.1625 -0.0764 7729TIP3 H179761 4.029 8.781 10.475 0.7153 0.1251 0.9483 7729TIP3 H279762 4.028 8.727 10.616 -2.2252 -0.5695 0.7228 7730TIP3 OH279763 2.335 6.218 9.324 0.8704 0.0739 0.7314 7730TIP3 H179764 2.409 6.183 9.276 -0.0428 -0.5389 -0.2727 7730TIP3 H279765 2.280 6.142 9.343 -0.1926 0.6857 0.2220 7731TIP3 OH279766 9.725 7.168 10.525 0.0500 0.0383 0.5121 7731TIP3 H179767 9.741 7.090 10.470 -1.3333 0.0404 0.0748 7731TIP3 H279768 9.692 7.234 10.464 -1.0991 0.1836 1.2713 7732TIP3 OH279769 9.695 8.329 9.130 -0.4451 -0.0876 -0.1668 7732TIP3 H179770 9.608 8.296 9.109 -0.1316 -1.1083 0.0771 7732TIP3 H279771 9.755 8.264 9.094 0.1892 0.0063 0.6756 7733TIP3 OH279772 8.035 5.681 8.436 0.4477 0.0948 0.0389 7733TIP3 H179773 7.962 5.731 8.400 0.6408 0.0679 -0.3999 7733TIP3 H279774 8.111 5.709 8.384 1.1412 1.5788 1.7580 7734TIP3 OH279775 9.851 7.586 8.673 0.3490 -0.5402 0.1295 7734TIP3 H179776 9.895 7.552 8.596 0.4037 1.1829 -0.6397 7734TIP3 H279777 9.758 7.572 8.656 0.1956 1.6863 -1.2731 7735TIP3 OH279778 6.769 3.245 10.081 -0.4568 -0.6112 -0.1490 7735TIP3 H179779 6.706 3.241 10.153 -0.4106 -2.8800 -0.1733 7735TIP3 H279780 6.715 3.253 10.002 -0.4873 3.0863 0.0742 7736TIP3 OH279781 5.892 5.450 9.993 -0.2557 -0.5767 -0.2125 7736TIP3 H179782 5.976 5.406 10.009 0.1091 0.6208 1.4099 7736TIP3 H279783 5.846 5.447 10.078 -1.2219 0.0659 -0.6899 7737TIP3 OH279784 0.828 7.869 10.850 0.4282 -0.1767 0.0764 7737TIP3 H179785 0.860 7.925 10.778 -1.2250 0.6505 -0.0515 7737TIP3 H279786 0.890 7.886 10.921 1.2357 0.1207 -0.6611 7738TIP3 OH279787 9.690 2.557 3.544 -0.2820 -0.0075 -0.3802 7738TIP3 H179788 9.723 2.563 3.455 0.7023 -2.6029 -0.2974 7738TIP3 H279789 9.681 2.462 3.560 -1.0414 0.3890 2.0514 7739TIP3 OH279790 8.528 7.474 10.755 0.6196 0.3095 -0.3947 7739TIP3 H179791 8.524 7.380 10.769 0.0431 0.4032 0.0912 7739TIP3 H279792 8.610 7.487 10.706 0.6033 -0.4574 -0.6427 7740TIP3 OH279793 1.933 6.711 13.398 0.5425 0.2276 0.1610 7740TIP3 H179794 1.999 6.643 13.386 -1.8982 -2.4599 0.9080 7740TIP3 H279795 1.899 6.728 13.311 -0.0410 -0.8604 0.1613 7741TIP3 OH279796 5.770 9.906 1.904 -0.0592 -0.1286 -0.2241 7741TIP3 H179797 5.798 9.973 1.842 0.2953 0.3694 0.4516 7741TIP3 H279798 5.705 9.950 1.959 -0.7144 -0.7004 -0.5344 7742TIP3 OH279799 7.382 7.085 9.172 -0.0642 -0.2013 -0.4194 7742TIP3 H179800 7.345 7.065 9.087 -2.5512 1.8809 0.0475 7742TIP3 H279801 7.475 7.103 9.155 -0.7926 1.5891 -2.9509 7743TIP3 OH279802 9.382 10.002 10.969 -0.0400 -0.0435 -0.4618 7743TIP3 H179803 9.433 9.992 11.049 0.5664 -0.4245 -0.8922 7743TIP3 H279804 9.377 10.096 10.956 0.6564 -0.0049 -0.4810 7744TIP3 OH279805 11.401 10.850 12.188 0.2224 -0.1187 -0.0116 7744TIP3 H179806 11.413 10.875 12.096 0.5943 -0.6600 -0.1182 7744TIP3 H279807 11.333 10.909 12.221 0.3402 0.3159 -0.5351 7745TIP3 OH279808 7.236 4.945 0.625 -0.3689 0.3050 -0.0532 7745TIP3 H179809 7.215 4.968 0.716 -0.5826 -0.7223 0.1703 7745TIP3 H279810 7.206 4.855 0.616 1.7397 -0.3911 -0.4725 7746TIP3 OH279811 0.730 7.472 8.729 0.8522 -0.0977 0.3109 7746TIP3 H179812 0.797 7.468 8.797 0.0177 1.1155 1.2593 7746TIP3 H279813 0.776 7.506 8.653 1.1234 1.8653 1.2801 7747TIP3 OH279814 1.726 6.996 9.815 0.4300 0.1656 0.0450 7747TIP3 H179815 1.642 7.000 9.861 0.3119 1.1135 -0.2488 7747TIP3 H279816 1.776 6.929 9.863 -0.2234 0.1107 0.6638 7748TIP3 OH279817 9.940 3.423 10.245 -0.2760 0.0159 0.4897 7748TIP3 H179818 10.028 3.418 10.206 0.5527 0.7508 2.1425 7748TIP3 H279819 9.907 3.333 10.240 0.8229 -0.4032 0.3581 7749TIP3 OH279820 8.969 9.262 9.563 -0.0483 0.3019 0.3777 7749TIP3 H179821 9.022 9.183 9.550 -0.7213 -0.0585 -0.2959 7749TIP3 H279822 8.879 9.229 9.568 -0.1822 0.8531 1.9542 7750TIP3 OH279823 11.030 8.042 9.503 0.5324 -0.1771 -0.0735 7750TIP3 H179824 11.033 8.117 9.445 0.0756 0.1791 0.3566 7750TIP3 H279825 11.112 8.045 9.552 -0.2418 1.1017 1.2325 7751TIP3 OH279826 9.135 3.090 10.871 0.0207 -0.0557 0.4703 7751TIP3 H179827 9.099 3.178 10.862 0.9712 0.4717 1.5784 7751TIP3 H279828 9.209 3.087 10.811 0.3845 0.1331 0.9029 7752TIP3 OH279829 10.918 8.075 11.419 -0.3997 0.0292 0.2149 7752TIP3 H179830 10.842 8.028 11.385 -0.2392 1.1708 -1.8283 7752TIP3 H279831 10.985 8.008 11.430 -0.4244 -0.3863 -1.9091 7753TIP3 OH279832 8.334 10.379 9.641 -0.4018 0.2823 -0.6952 7753TIP3 H179833 8.313 10.327 9.718 1.2962 0.3514 -0.1260 7753TIP3 H279834 8.417 10.342 9.610 0.4505 2.1165 -0.7250 7754TIP3 OH279835 2.993 10.010 11.413 -0.0483 -0.0769 0.2900 7754TIP3 H179836 2.966 9.993 11.503 -1.1065 -0.6510 -0.1152 7754TIP3 H279837 3.072 10.063 11.421 -0.2176 0.0146 1.5504 7755TIP3 OH279838 7.197 10.595 12.237 -0.4345 -0.2423 0.1290 7755TIP3 H179839 7.240 10.571 12.319 -1.0667 0.9855 0.8528 7755TIP3 H279840 7.142 10.519 12.215 -0.9309 -0.2488 1.3183 7756TIP3 OH279841 8.868 3.296 11.100 0.2137 0.1453 0.4219 7756TIP3 H179842 8.802 3.364 11.116 -0.9251 -0.6510 -0.6975 7756TIP3 H279843 8.896 3.270 11.188 0.9934 2.3127 0.8775 7757TIP3 OH279844 10.666 0.670 10.582 -0.0662 0.2444 -0.3654 7757TIP3 H179845 10.623 0.625 10.655 1.3205 -0.2930 0.1605 7757TIP3 H279846 10.760 0.656 10.598 0.2784 -1.0356 -2.9486 7758TIP3 OH279847 9.499 1.725 12.088 -0.4716 0.1719 0.4738 7758TIP3 H179848 9.421 1.670 12.085 -0.3042 -0.0366 -0.7336 7758TIP3 H279849 9.537 1.708 12.174 -0.9508 -0.8565 0.5016 7759TIP3 OH279850 9.551 7.620 3.833 -0.2693 -0.5477 0.3910 7759TIP3 H179851 9.468 7.665 3.850 0.0819 -0.3901 1.8610 7759TIP3 H279852 9.532 7.528 3.851 -0.6557 -0.8504 -1.3780 7760TIP3 OH279853 2.508 0.665 11.674 -0.4069 -0.3188 -1.0045 7760TIP3 H179854 2.461 0.622 11.746 0.7988 1.4930 0.9870 7760TIP3 H279855 2.566 0.597 11.639 -2.1295 -1.6631 -1.3387 7761TIP3 OH279856 7.196 8.528 9.217 0.3818 0.1526 0.2187 7761TIP3 H179857 7.221 8.617 9.194 -1.2872 0.2265 -1.6302 7761TIP3 H279858 7.176 8.487 9.133 -0.5341 -1.4482 1.1730 7762TIP3 OH279859 5.978 2.245 0.885 -0.0487 -0.0396 -0.1866 7762TIP3 H179860 5.938 2.278 0.805 -0.5681 -0.1564 0.0183 7762TIP3 H279861 5.904 2.218 0.940 0.3132 -0.3097 0.1808 7763TIP3 OH279862 11.323 7.781 10.954 0.0949 0.4082 -0.1466 7763TIP3 H179863 11.252 7.824 10.907 0.3376 0.1410 -0.7693 7763TIP3 H279864 11.302 7.793 11.047 0.2616 2.0474 -0.2973 7764TIP3 OH279865 8.460 6.851 9.336 0.6363 0.0897 0.7716 7764TIP3 H179866 8.551 6.882 9.333 0.1823 1.6604 1.7227 7764TIP3 H279867 8.467 6.756 9.338 2.2994 0.1904 1.8151 7765TIP3 OH279868 7.631 3.431 0.030 -0.0721 0.2255 0.1553 7765TIP3 H179869 7.588 3.351 -0.001 1.1090 -1.0502 1.6455 7765TIP3 H279870 7.673 3.406 0.112 0.3090 2.4088 0.7031 7766TIP3 OH279871 8.103 9.406 8.956 0.0478 -0.2492 -0.0307 7766TIP3 H179872 8.129 9.467 8.887 1.5862 0.5279 1.1836 7766TIP3 H279873 8.140 9.443 9.036 1.2864 -2.9038 0.7385 7767TIP3 OH279874 9.524 9.053 13.211 -0.3130 -0.4902 -0.4210 7767TIP3 H179875 9.506 8.996 13.286 -1.7302 -0.2464 -0.5424 7767TIP3 H279876 9.437 9.078 13.178 0.2787 -0.0682 -1.7495 7768TIP3 OH279877 1.036 6.155 1.378 0.2081 0.4516 -0.0670 7768TIP3 H179878 1.064 6.212 1.306 -0.0163 1.2879 0.4967 7768TIP3 H279879 0.941 6.158 1.376 0.1879 -0.3566 -0.3858 7769TIP3 OH279880 11.096 1.048 1.754 -0.4250 0.0194 0.5660 7769TIP3 H179881 11.019 1.048 1.810 -0.2228 -2.0074 0.9022 7769TIP3 H279882 11.133 0.960 1.763 0.4818 0.1195 -1.5519 7770TIP3 OH279883 8.300 7.764 11.218 -0.4408 0.0092 0.0951 7770TIP3 H179884 8.337 7.849 11.244 0.6331 0.2410 -1.9996 7770TIP3 H279885 8.233 7.786 11.154 0.4973 -0.7290 -1.1863 7771TIP3 OH279886 6.569 9.535 9.609 -0.3554 -0.2854 0.4721 7771TIP3 H179887 6.528 9.469 9.554 -0.1425 -0.9821 1.1302 7771TIP3 H279888 6.498 9.567 9.665 -0.4228 -0.0689 0.2649 7772TIP3 OH279889 3.150 5.072 11.631 0.2563 -0.2003 0.2095 7772TIP3 H179890 3.056 5.086 11.638 0.4896 0.6221 2.7860 7772TIP3 H279891 3.166 4.989 11.675 0.7751 -0.1214 0.1791 7773TIP3 OH279892 9.694 7.390 8.873 0.3987 -0.4226 0.0691 7773TIP3 H179893 9.690 7.443 8.793 3.1300 1.3883 0.9940 7773TIP3 H279894 9.728 7.305 8.843 1.0341 0.1051 -0.7674 7774TIP3 OH279895 11.143 1.800 10.309 -0.2036 -0.5873 0.5347 7774TIP3 H179896 11.173 1.709 10.314 1.2416 -0.1218 0.5670 7774TIP3 H279897 11.048 1.794 10.321 -0.9880 -2.6139 -4.3717 7775TIP3 OH279898 10.362 1.742 8.527 0.2083 0.1188 0.5717 7775TIP3 H179899 10.392 1.777 8.611 1.2844 -0.3301 0.3890 7775TIP3 H279900 10.395 1.652 8.526 -1.2275 -0.4253 0.3830 7776TIP3 OH279901 0.864 1.090 9.679 -0.3268 0.2254 -0.2824 7776TIP3 H179902 0.911 1.025 9.628 1.6218 -0.4515 2.1845 7776TIP3 H279903 0.788 1.043 9.714 1.3513 -1.0228 1.9231 7777TIP3 OH279904 6.119 9.706 11.286 -0.2703 -0.1239 0.1683 7777TIP3 H179905 6.041 9.665 11.248 -1.0192 0.6898 0.7879 7777TIP3 H279906 6.184 9.703 11.216 -1.5011 1.0594 -1.0957 7778TIP3 OH279907 1.024 10.657 8.818 -0.3149 0.2362 -0.2881 7778TIP3 H179908 1.024 10.741 8.771 -4.2128 0.0188 -1.0264 7778TIP3 H279909 1.029 10.591 8.750 -2.8566 -0.0686 -0.2553 7779TIP3 OH279910 1.211 10.228 10.508 0.2005 0.3772 -0.0460 7779TIP3 H179911 1.183 10.137 10.508 1.1093 0.0372 -2.1460 7779TIP3 H279912 1.204 10.256 10.599 -3.6369 -0.6479 0.1556 7780TIP3 OH279913 0.026 8.021 9.014 -0.1389 -0.7182 -0.3400 7780TIP3 H179914 0.021 8.038 8.920 -0.2576 0.1070 -0.1924 7780TIP3 H279915 0.112 8.053 9.040 -1.0455 1.4369 0.2652 7781TIP3 OH279916 7.700 0.722 9.496 0.2925 -0.1604 0.5762 7781TIP3 H179917 7.764 0.745 9.563 2.4283 -0.2884 -1.2952 7781TIP3 H279918 7.672 0.806 9.460 1.2408 -0.1437 -0.1723 7782TIP3 OH279919 8.495 6.332 11.121 0.1857 -0.3792 0.1023 7782TIP3 H179920 8.492 6.250 11.170 0.3936 0.9433 2.4939 7782TIP3 H279921 8.441 6.316 11.043 -1.6360 -2.0871 1.6247 7783TIP3 OH279922 10.403 2.943 9.883 -0.2382 0.3074 0.0183 7783TIP3 H179923 10.488 2.901 9.899 0.2307 1.2455 0.0203 7783TIP3 H279924 10.348 2.912 9.955 -0.3360 -1.4169 -0.7395 7784TIP3 OH279925 1.882 9.654 8.906 -0.3020 0.2422 -0.2228 7784TIP3 H179926 1.796 9.674 8.869 -0.6579 1.1707 1.0243 7784TIP3 H279927 1.908 9.572 8.865 0.1695 2.0692 -3.9403 7785TIP3 OH279928 7.669 9.594 10.062 -0.3681 0.2278 -0.0472 7785TIP3 H179929 7.698 9.587 10.153 -1.8134 -0.3005 0.4063 7785TIP3 H279930 7.665 9.504 10.031 -1.3909 0.2779 -0.1113 7786TIP3 OH279931 2.767 4.357 11.491 -0.0173 -0.0665 -0.4157 7786TIP3 H179932 2.734 4.401 11.413 -0.9360 2.3224 1.2029 7786TIP3 H279933 2.849 4.317 11.463 0.3389 1.7907 -2.3238 7787TIP3 OH279934 4.645 8.301 0.253 -0.0819 -0.1485 0.6069 7787TIP3 H179935 4.705 8.314 0.180 -0.8208 -1.9391 -0.3900 7787TIP3 H279936 4.702 8.272 0.325 0.4671 0.0664 0.2704 7788TIP3 OH279937 7.192 2.888 12.294 -0.0118 0.2324 -0.3244 7788TIP3 H179938 7.137 2.814 12.320 -1.5338 1.0307 -1.0750 7788TIP3 H279939 7.204 2.876 12.200 2.6019 -0.8354 0.0766 7789TIP3 OH279940 9.772 11.278 0.134 -0.1265 -0.3381 0.6542 7789TIP3 H179941 9.753 11.339 0.206 1.7852 2.2635 -0.8642 7789TIP3 H279942 9.793 11.196 0.177 -0.1014 0.8173 3.0174 7790TIP3 OH279943 1.757 5.127 3.837 0.2125 -0.3748 -0.3345 7790TIP3 H179944 1.714 5.114 3.752 0.0582 -1.7364 -0.0613 7790TIP3 H279945 1.769 5.222 3.843 -1.4655 -0.0855 -1.0497 7791TIP3 OH279946 8.389 10.181 13.212 0.3095 0.3744 0.4818 7791TIP3 H179947 8.326 10.117 13.245 -0.0351 0.3534 -0.1989 7791TIP3 H279948 8.433 10.136 13.140 0.1357 0.8683 0.0656 7792TIP3 OH279949 10.757 8.226 9.543 0.3057 0.0087 -0.4268 7792TIP3 H179950 10.745 8.132 9.551 -1.3395 0.0310 -1.8921 7792TIP3 H279951 10.840 8.237 9.498 -0.0364 -0.8183 -1.2995 7793TIP3 OH279952 9.380 8.547 13.205 -0.1593 0.1187 0.4823 7793TIP3 H179953 9.409 8.553 13.296 -0.9735 -0.3295 0.7768 7793TIP3 H279954 9.384 8.453 13.185 0.5992 0.2708 -0.1462 7794TIP3 OH279955 4.934 0.930 11.371 -0.3963 0.3881 -0.1396 7794TIP3 H179956 4.941 0.907 11.278 0.7827 -1.5525 0.3716 7794TIP3 H279957 4.934 0.846 11.417 -0.5751 1.3096 1.6457 7795TIP3 OH279958 9.341 0.426 11.179 0.5697 0.0057 0.3673 7795TIP3 H179959 9.254 0.420 11.140 1.4234 -1.3385 -1.4931 7795TIP3 H279960 9.366 0.517 11.167 0.1140 0.0053 -0.7254 7796TIP3 OH279961 9.744 2.626 11.832 0.9203 0.2421 0.5056 7796TIP3 H179962 9.791 2.558 11.880 -0.3426 -0.2625 1.0409 7796TIP3 H279963 9.720 2.690 11.898 0.1490 0.0934 0.3774 7797TIP3 OH279964 9.688 1.689 9.294 -0.0612 -0.2195 -0.1492 7797TIP3 H179965 9.721 1.778 9.277 0.8764 -1.0281 -3.1373 7797TIP3 H279966 9.734 1.634 9.231 -2.1878 -2.5285 0.1622 7798TIP3 OH279967 5.832 1.743 12.522 -0.0137 0.1248 0.7000 7798TIP3 H179968 5.815 1.664 12.471 -0.4378 -0.2208 1.3488 7798TIP3 H279969 5.886 1.713 12.595 -1.1579 0.1844 1.6025 7799TIP3 OH279970 0.326 7.550 10.742 -0.1373 0.3689 -0.0322 7799TIP3 H179971 0.390 7.599 10.690 0.0980 0.1468 0.0467 7799TIP3 H279972 0.271 7.618 10.781 -1.0886 0.5018 -1.5339 7800TIP3 OH279973 5.872 6.315 10.586 0.0612 -0.5036 0.4890 7800TIP3 H179974 5.873 6.248 10.517 -1.7087 1.0491 -1.1557 7800TIP3 H279975 5.948 6.294 10.640 0.0399 -3.3455 -0.4070 7801TIP3 OH279976 2.399 3.368 10.917 0.2217 0.1529 -0.3557 7801TIP3 H179977 2.312 3.407 10.917 -0.8051 -1.9768 1.0974 7801TIP3 H279978 2.386 3.280 10.883 1.3924 -0.9375 1.8411 7802TIP3 OH279979 8.276 3.115 0.052 -0.2038 -0.3162 -0.3278 7802TIP3 H179980 8.307 3.160 -0.027 -1.0318 -1.6638 -1.4707 7802TIP3 H279981 8.355 3.104 0.105 0.4810 0.1641 -1.2082 7803TIP3 OH279982 7.954 0.429 12.108 -0.2366 -0.5345 -0.4504 7803TIP3 H179983 7.998 0.514 12.104 0.2036 -0.7440 -0.1636 7803TIP3 H279984 8.026 0.366 12.119 -0.4023 -1.0895 -2.2016 7804TIP3 OH279985 10.755 9.785 13.020 0.1260 0.3623 0.1489 7804TIP3 H179986 10.668 9.745 13.018 0.8789 -1.3016 -1.6268 7804TIP3 H279987 10.813 9.716 13.051 1.4403 -0.0560 -2.8698 7805TIP3 OH279988 0.552 8.810 0.155 0.3480 0.2919 -0.3414 7805TIP3 H179989 0.490 8.822 0.227 1.2236 0.3538 0.4079 7805TIP3 H279990 0.557 8.715 0.145 1.5537 0.2000 0.8712 7806TIP3 OH279991 0.004 1.361 11.955 -0.4398 0.3100 0.1926 7806TIP3 H179992 -0.017 1.327 11.868 0.4710 0.7809 -0.2253 7806TIP3 H279993 0.099 1.358 11.960 -0.4393 1.0099 0.8764 7807TIP3 OH279994 7.562 7.696 11.704 0.1200 -0.1185 -0.2040 7807TIP3 H179995 7.505 7.735 11.771 0.6969 -1.8089 1.3518 7807TIP3 H279996 7.644 7.744 11.711 0.2925 -0.5216 0.5563 7808TIP3 OH279997 9.834 8.889 12.060 -0.4324 -0.0755 0.2342 7808TIP3 H179998 9.816 8.929 11.975 -1.8689 -0.1714 0.4693 7808TIP3 H279999 9.884 8.955 12.108 -2.4162 1.3261 0.4772 7809TIP3 OH280000 0.481 3.718 1.118 -0.2205 -0.7100 -0.2442 7809TIP3 H180001 0.434 3.664 1.054 1.5497 -1.4658 -0.9779 7809TIP3 H280002 0.569 3.680 1.121 0.1901 0.2951 1.4905 7810TIP3 OH280003 9.018 8.521 0.727 -0.0214 0.2074 -0.4930 7810TIP3 H180004 9.077 8.595 0.715 -0.0036 -0.0630 -2.4333 7810TIP3 H280005 9.076 8.445 0.738 -0.0347 0.4948 2.0281 7811TIP3 OH280006 8.206 2.455 10.714 -0.0499 0.2003 0.0486 7811TIP3 H180007 8.264 2.517 10.758 -0.5079 0.5998 0.0966 7811TIP3 H280008 8.235 2.369 10.745 0.0584 0.4377 0.6163 7812TIP3 OH280009 3.354 4.537 10.398 0.2113 0.5350 -0.1517 7812TIP3 H180010 3.350 4.585 10.481 -0.3331 0.5089 -0.1592 7812TIP3 H280011 3.315 4.451 10.418 0.0873 0.5254 -0.4282 7813TIP3 OH280012 10.868 4.451 12.326 0.4117 -0.6026 -0.2932 7813TIP3 H180013 10.857 4.372 12.379 0.6841 -0.1282 0.4866 7813TIP3 H280014 10.940 4.430 12.267 -1.0450 -1.7935 -1.7603 7814TIP3 OH280015 5.815 0.452 12.422 -0.7713 -0.6326 0.3939 7814TIP3 H180016 5.755 0.481 12.492 -0.6531 0.0211 0.2286 7814TIP3 H280017 5.764 0.461 12.342 -0.2957 0.3947 0.1987 7815TIP3 OH280018 9.786 1.679 12.469 0.4936 0.1710 -0.0055 7815TIP3 H180019 9.864 1.659 12.417 0.7291 2.5800 -0.6864 7815TIP3 H280020 9.719 1.618 12.436 1.9103 -1.6474 0.3010 7816TIP3 OH280021 8.239 6.221 1.085 -0.3540 -0.9720 -0.3745 7816TIP3 H180022 8.281 6.233 1.171 -1.1698 1.5852 -0.2396 7816TIP3 H280023 8.291 6.275 1.025 -0.5396 -1.7349 -1.2450 7817TIP3 OH280024 2.442 8.995 1.097 -0.5474 -0.3093 -0.1429 7817TIP3 H180025 2.349 8.974 1.088 -0.5205 -1.6781 2.2135 7817TIP3 H280026 2.445 9.067 1.160 -0.0510 0.5776 -1.1461 7818TIP3 OH280027 10.462 3.733 10.299 0.0759 0.0892 0.0928 7818TIP3 H180028 10.392 3.780 10.255 1.0358 0.1198 -1.4734 7818TIP3 H280029 10.452 3.756 10.392 -1.1067 1.2041 -0.2869 7819TIP3 OH280030 6.670 7.250 1.744 0.5416 -0.1339 0.0517 7819TIP3 H180031 6.602 7.265 1.678 -0.3845 -3.6347 -0.0204 7819TIP3 H280032 6.751 7.243 1.693 0.2057 -0.4140 -0.4580 7820TIP3 OH280033 10.848 0.814 12.612 0.1499 0.3877 -0.2749 7820TIP3 H180034 10.817 0.733 12.570 -0.0988 -0.1804 0.9519 7820TIP3 H280035 10.843 0.880 12.543 -2.6140 0.0708 -0.5184 7821TIP3 OH280036 7.070 3.230 12.033 -0.0145 0.8855 -0.3991 7821TIP3 H180037 7.137 3.230 12.101 -0.0556 -1.8157 -0.2744 7821TIP3 H280038 6.995 3.274 12.073 1.0324 2.3261 0.0764 7822TIP3 OH280039 6.858 5.424 11.322 -0.3667 -0.2901 -0.0343 7822TIP3 H180040 6.782 5.469 11.284 -0.4799 -0.3112 0.1613 7822TIP3 H280041 6.827 5.335 11.340 -0.8555 0.1879 1.6801 7823TIP3 OH280042 9.554 3.905 9.729 -0.1773 -0.0020 -0.7103 7823TIP3 H180043 9.640 3.863 9.741 -0.2518 -0.2631 -1.0559 7823TIP3 H280044 9.517 3.861 9.653 -0.3235 0.5920 -0.9926 7824TIP3 OH280045 9.868 8.841 8.604 -0.5426 0.7239 -0.1765 7824TIP3 H180046 9.782 8.869 8.637 -0.2879 1.2217 0.0895 7824TIP3 H280047 9.888 8.903 8.534 -0.2573 0.8183 -0.0162 7825TIP3 OH280048 8.542 0.237 8.417 -0.0774 -0.6344 0.0199 7825TIP3 H180049 8.513 0.149 8.392 1.2798 -0.8984 -0.7199 7825TIP3 H280050 8.461 0.286 8.432 -0.8912 -1.5870 -1.1086 7826TIP3 OH280051 9.428 6.912 8.262 -0.4169 0.0064 0.0600 7826TIP3 H180052 9.464 6.828 8.231 0.7740 0.4876 0.0790 7826TIP3 H280053 9.361 6.888 8.325 -0.3270 -0.9398 -0.1899 7827TIP3 OH280054 1.038 6.747 9.935 0.4542 -0.1504 0.5982 7827TIP3 H180055 0.979 6.806 9.981 0.7232 0.0650 0.6657 7827TIP3 H280056 1.050 6.673 9.995 -1.3647 -1.1835 -0.2303 7828TIP3 OH280057 9.563 9.560 10.875 0.1229 -0.4590 -0.2237 7828TIP3 H180058 9.508 9.592 10.946 -0.7156 -0.2312 -0.9562 7828TIP3 H280059 9.653 9.580 10.903 -0.2268 0.0915 0.5293 7829TIP3 OH280060 3.942 1.010 8.956 -0.1472 -0.0574 0.3532 7829TIP3 H180061 3.903 1.096 8.974 0.7683 0.8811 -1.7706 7829TIP3 H280062 4.007 0.998 9.026 0.7481 1.7010 -0.1229 7830TIP3 OH280063 1.465 9.095 9.248 0.0329 0.6296 0.0100 7830TIP3 H180064 1.538 9.133 9.200 -1.4011 1.9679 -1.2568 7830TIP3 H280065 1.477 9.126 9.338 0.8262 1.1223 -0.2542 7831TIP3 OH280066 11.349 2.773 10.913 -0.4721 0.2238 -0.5396 7831TIP3 H180067 11.442 2.763 10.933 -0.9940 -1.8584 1.3058 7831TIP3 H280068 11.325 2.856 10.954 0.5612 0.8314 -1.1198 7832TIP3 OH280069 0.174 10.967 11.114 -0.2388 -0.8631 -0.1794 7832TIP3 H180070 0.248 10.924 11.157 -1.0461 -0.8856 1.2654 7832TIP3 H280071 0.098 10.913 11.137 -1.1311 0.7769 0.9004 7833TIP3 OH280072 8.701 4.180 13.347 0.8894 -0.0531 0.4527 7833TIP3 H180073 8.669 4.180 13.437 0.4818 -2.4039 0.3731 7833TIP3 H280074 8.659 4.255 13.306 0.0971 0.3155 1.8858 7834TIP3 OH280075 10.115 8.202 10.455 0.0900 -0.3603 0.8520 7834TIP3 H180076 10.156 8.150 10.385 0.2964 2.9830 -1.7500 7834TIP3 H280077 10.027 8.166 10.463 0.8504 -2.4072 0.7264 7835TIP3 OH280078 1.773 0.222 9.767 -0.5564 -0.5968 -0.7757 7835TIP3 H180079 1.814 0.266 9.693 -2.4565 2.3313 -0.2532 7835TIP3 H280080 1.789 0.281 9.841 -0.0875 -2.6440 0.8484 7836TIP3 OH280081 1.154 5.871 12.697 -0.0179 0.9472 0.2055 7836TIP3 H180082 1.084 5.826 12.744 -1.0405 0.6221 -1.5352 7836TIP3 H280083 1.234 5.841 12.738 -0.8408 0.2613 1.3642 7837TIP3 OH280084 6.964 10.940 8.132 0.1719 0.3543 -0.1779 7837TIP3 H180085 6.927 10.888 8.061 -0.7173 0.8678 -0.1079 7837TIP3 H280086 7.043 10.978 8.095 0.8909 -1.0828 -0.2026 7838TIP3 OH280087 6.553 0.125 11.527 -0.6546 -0.3856 0.4826 7838TIP3 H180088 6.643 0.129 11.492 -0.8373 -1.3374 -0.1400 7838TIP3 H280089 6.522 0.039 11.501 -2.4724 0.6689 -1.1169 7839TIP3 OH280090 0.537 10.055 3.570 0.0122 -0.1204 0.3475 7839TIP3 H180091 0.608 10.085 3.627 0.8590 -0.4691 -0.4974 7839TIP3 H280092 0.466 10.032 3.630 0.7465 -0.1255 1.2336 7840TIP3 OH280093 9.803 2.048 12.440 -0.0788 0.3058 0.3393 7840TIP3 H180094 9.766 2.084 12.360 0.7517 -1.0734 -0.6924 7840TIP3 H280095 9.889 2.088 12.448 0.1141 -0.0705 0.1684 7841TIP3 OH280096 5.987 6.303 10.193 0.1848 -0.5283 -0.2699 7841TIP3 H180097 6.039 6.294 10.113 -0.8648 -0.1230 -1.0137 7841TIP3 H280098 6.040 6.360 10.249 1.3698 -1.5732 -0.2630 7842TIP3 OH280099 10.426 7.237 0.384 -0.4628 -0.5405 0.3710 7842TIP3 H180100 10.501 7.293 0.365 -0.0316 -0.8953 0.9885 7842TIP3 H280101 10.402 7.260 0.474 -1.0454 -0.4846 0.1990 7843TIP3 OH280102 1.763 8.953 0.425 0.3174 0.1787 -0.1585 7843TIP3 H180103 1.814 8.994 0.494 2.3560 1.5977 -2.3438 7843TIP3 H280104 1.775 8.859 0.439 -0.8820 0.3524 2.4340 7844TIP3 OH280105 1.582 3.575 11.716 0.8119 -0.5235 -0.3259 7844TIP3 H180106 1.654 3.638 11.713 1.0594 -0.8265 -1.4527 7844TIP3 H280107 1.625 3.490 11.725 0.4912 -0.5630 0.9865 7845TIP3 OH280108 0.370 10.724 2.777 -0.1041 -0.2334 -0.5452 7845TIP3 H180109 0.457 10.704 2.742 0.7657 -0.3169 1.5274 7845TIP3 H280110 0.343 10.802 2.728 2.3363 1.4463 0.5653 7846TIP3 OH280111 11.017 11.065 4.856 0.1141 0.0985 0.5115 7846TIP3 H180112 11.068 10.991 4.823 0.0187 0.4621 -0.4745 7846TIP3 H280113 10.927 11.045 4.828 -0.3925 -0.7010 2.5011 7847TIP3 OH280114 4.228 3.093 9.261 -0.0772 -0.4409 0.1417 7847TIP3 H180115 4.210 3.041 9.339 -0.1173 -3.2223 -1.5781 7847TIP3 H280116 4.324 3.091 9.253 -0.1040 -0.5976 -0.1507 7848TIP3 OH280117 3.515 8.563 1.209 0.3666 -0.2932 0.5258 7848TIP3 H180118 3.455 8.601 1.145 -0.9209 0.1678 1.9331 7848TIP3 H280119 3.464 8.495 1.252 1.2755 -0.7366 0.9137 7849TIP3 OH280120 8.501 10.618 9.649 -0.2573 0.1805 0.0493 7849TIP3 H180121 8.534 10.647 9.564 -1.6930 0.3885 -0.4590 7849TIP3 H280122 8.431 10.555 9.627 -1.2031 0.8607 1.0459 7850TIP3 OH280123 8.672 8.745 10.548 -0.2907 -0.2679 -0.3007 7850TIP3 H180124 8.708 8.815 10.603 -1.3727 0.3416 -0.3378 7850TIP3 H280125 8.696 8.664 10.593 0.1911 0.1607 0.2286 7851TIP3 OH280126 9.766 11.636 9.222 0.2559 -0.3122 0.1977 7851TIP3 H180127 9.733 11.597 9.141 1.3587 0.9601 -0.9340 7851TIP3 H280128 9.750 11.571 9.290 -2.8115 -0.5027 -0.5796 7852TIP3 OH280129 9.239 10.020 1.757 -0.0122 -0.1171 0.3243 7852TIP3 H180130 9.210 10.062 1.676 -0.1547 3.0624 1.8351 7852TIP3 H280131 9.324 9.982 1.736 0.0525 0.8191 -1.2693 7853TIP3 OH280132 7.985 0.526 11.058 -0.4748 -0.0662 0.1412 7853TIP3 H180133 7.919 0.520 11.127 0.0011 1.9643 0.8506 7853TIP3 H280134 7.951 0.472 10.987 -2.5396 0.3139 0.7761 7854TIP3 OH280135 8.891 7.014 9.089 0.1995 0.2965 -0.1506 7854TIP3 H180136 8.917 6.922 9.086 0.4661 0.3955 -1.6491 7854TIP3 H280137 8.972 7.060 9.112 0.3553 0.2430 -0.5717 7855TIP3 OH280138 1.890 2.122 11.260 0.7047 -0.2342 0.0193 7855TIP3 H180139 1.808 2.075 11.251 0.4564 -0.2062 1.8492 7855TIP3 H280140 1.957 2.059 11.230 0.2875 -1.4308 1.4625 7856TIP3 OH280141 8.622 10.994 8.891 -0.0691 -0.8375 0.3129 7856TIP3 H180142 8.703 10.971 8.845 0.9336 2.7257 0.0277 7856TIP3 H280143 8.568 11.036 8.824 -1.2966 -1.2810 0.9912 7857TIP3 OH280144 3.879 2.369 10.595 -0.5195 -0.5319 0.1985 7857TIP3 H180145 3.919 2.365 10.682 -0.7420 4.0935 0.7475 7857TIP3 H280146 3.785 2.365 10.611 -0.5761 0.7868 0.2653 7858TIP3 OH280147 6.632 1.307 10.324 0.3747 0.1089 -0.1943 7858TIP3 H180148 6.633 1.402 10.317 1.0604 0.1190 -0.0094 7858TIP3 H280149 6.681 1.277 10.247 1.7034 -0.0278 0.6818 7859TIP3 OH280150 6.697 0.545 10.179 0.1746 0.1018 -0.3305 7859TIP3 H180151 6.687 0.490 10.257 0.6970 0.6646 0.1344 7859TIP3 H280152 6.610 0.582 10.165 0.4157 1.1603 0.8567 7860TIP3 OH280153 9.486 5.168 10.561 0.3187 0.6157 -0.3071 7860TIP3 H180154 9.529 5.083 10.549 0.8678 0.9692 -0.8503 7860TIP3 H280155 9.468 5.172 10.655 -1.1839 -0.8022 -0.4969 7861TIP3 OH280156 5.567 8.069 12.976 0.3148 -0.2845 0.6065 7861TIP3 H180157 5.484 8.022 12.980 0.1748 -0.0392 0.5750 7861TIP3 H280158 5.551 8.141 12.915 0.0851 0.6861 1.7679 7862TIP3 OH280159 6.298 10.309 9.199 -0.7818 -0.0557 0.1225 7862TIP3 H180160 6.274 10.236 9.257 2.0406 -1.8184 -0.7006 7862TIP3 H280161 6.389 10.327 9.220 -0.3791 0.8604 -2.0866 7863TIP3 OH280162 5.471 2.169 2.309 -0.0192 -0.3063 0.3067 7863TIP3 H180163 5.465 2.261 2.332 0.2058 0.1768 -1.4195 7863TIP3 H280164 5.388 2.131 2.339 -1.4576 1.1275 -1.6126 7864TIP3 OH280165 10.720 11.008 13.511 0.0541 -0.5101 -0.3303 7864TIP3 H180166 10.766 11.056 13.442 -0.3558 -1.6329 -1.4023 7864TIP3 H280167 10.639 11.058 13.524 0.6317 0.3368 0.1575 7865TIP3 OH280168 8.049 2.776 10.508 0.1257 -0.2593 -0.2981 7865TIP3 H180169 8.059 2.687 10.473 -0.6134 -0.6673 0.4880 7865TIP3 H280170 8.126 2.789 10.563 -0.9520 -1.4047 1.6034 7866TIP3 OH280171 8.670 7.548 1.569 0.0241 -0.0394 -0.0387 7866TIP3 H180172 8.676 7.457 1.541 -2.2389 -0.4183 0.5204 7866TIP3 H280173 8.619 7.546 1.649 0.0150 1.7292 0.0529 7867TIP3 OH280174 7.792 6.570 12.521 -0.2877 -0.7095 0.3396 7867TIP3 H180175 7.825 6.626 12.591 0.0669 -1.5710 0.8616 7867TIP3 H280176 7.812 6.481 12.548 -0.3461 -1.0771 -0.7485 7868TIP3 OH280177 2.360 6.771 0.274 -0.3860 -0.3921 0.0520 7868TIP3 H180178 2.275 6.752 0.236 0.3456 0.7410 -2.3241 7868TIP3 H280179 2.346 6.851 0.325 0.1357 3.2791 -4.8288 7869TIP3 OH280180 11.604 0.732 11.311 -0.4393 -0.3298 0.5379 7869TIP3 H180181 11.558 0.764 11.388 -0.1868 -0.6251 0.8190 7869TIP3 H280182 11.692 0.712 11.343 -0.2803 -0.2815 0.1317 7870TIP3 OH280183 3.044 9.396 11.614 0.7458 0.2758 0.1942 7870TIP3 H180184 2.990 9.468 11.581 0.6843 -0.1995 -0.7799 7870TIP3 H280185 3.127 9.407 11.568 1.1428 0.4096 0.9319 7871TIP3 OH280186 6.045 8.018 0.134 -0.2372 0.9848 -0.1820 7871TIP3 H180187 6.044 8.109 0.164 -0.9301 0.3425 1.8807 7871TIP3 H280188 6.136 8.004 0.107 0.4287 1.6966 1.5139 7872TIP3 OH280189 2.292 7.837 9.210 -0.5178 -0.5606 0.7225 7872TIP3 H180190 2.269 7.744 9.212 -0.0634 -0.7280 3.8124 7872TIP3 H280191 2.211 7.882 9.186 -0.6028 -1.7305 -1.3862 7873TIP3 OH280192 11.361 10.754 8.798 -0.3952 0.1000 -0.1937 7873TIP3 H180193 11.449 10.723 8.773 -0.8354 0.0279 -1.7463 7873TIP3 H280194 11.377 10.838 8.841 0.3565 0.8712 -1.8707 7874TIP3 OH280195 8.696 10.188 11.099 -0.3894 0.6305 0.0690 7874TIP3 H180196 8.649 10.269 11.120 1.1551 1.4301 0.6372 7874TIP3 H280197 8.745 10.209 11.019 1.3279 0.8761 1.1285 7875TIP3 OH280198 0.382 7.107 12.691 -0.2293 0.1776 -0.1927 7875TIP3 H180199 0.315 7.038 12.688 -2.1618 1.9567 -0.5838 7875TIP3 H280200 0.353 7.164 12.762 -0.5020 2.2489 -1.8824 7876TIP3 OH280201 5.562 10.972 12.140 -0.4490 -0.2048 -0.3248 7876TIP3 H180202 5.635 11.033 12.132 -0.2062 -0.5008 -0.4156 7876TIP3 H280203 5.485 11.027 12.156 0.0243 0.0209 1.2892 7877TIP3 OH280204 1.798 6.852 0.275 0.7641 -0.0446 -0.7650 7877TIP3 H180205 1.807 6.942 0.305 2.0811 0.1895 -1.7621 7877TIP3 H280206 1.833 6.853 0.185 0.3046 -1.4309 -0.9853 7878TIP3 OH280207 1.294 1.015 11.703 -0.3487 -0.5068 0.1924 7878TIP3 H180208 1.377 0.972 11.723 -0.0102 -0.8443 -1.7885 7878TIP3 H280209 1.250 0.955 11.643 -1.3017 0.4413 -0.0797 7879TIP3 OH280210 2.317 4.834 10.474 0.1655 0.2449 -0.2589 7879TIP3 H180211 2.311 4.760 10.534 -0.4200 0.2952 -0.2443 7879TIP3 H280212 2.392 4.884 10.505 -1.4702 1.5305 1.9269 7880TIP3 OH280213 1.133 4.637 9.784 0.7315 0.5427 0.8158 7880TIP3 H180214 1.222 4.623 9.816 0.2296 -1.1722 1.5784 7880TIP3 H280215 1.079 4.637 9.862 0.1601 3.0746 0.5009 7881TIP3 OH280216 9.177 1.141 9.168 0.1939 -0.2197 -0.2130 7881TIP3 H180217 9.217 1.107 9.248 0.5453 0.9650 0.1371 7881TIP3 H280218 9.249 1.146 9.105 0.3603 0.7790 0.0438 7882TIP3 OH280219 0.330 0.255 2.299 -0.4284 0.6249 0.6818 7882TIP3 H180220 0.311 0.207 2.218 2.4330 -1.0050 0.8396 7882TIP3 H280221 0.262 0.227 2.360 -0.3072 -1.3173 0.0004 7883TIP3 OH280222 10.538 0.231 8.366 0.0783 0.4343 0.3086 7883TIP3 H180223 10.609 0.167 8.362 0.7542 1.2191 -0.5084 7883TIP3 H280224 10.577 0.309 8.406 -0.9389 0.1302 2.0382 7884TIP3 OH280225 10.038 11.634 10.208 0.2023 0.2493 -0.5651 7884TIP3 H180226 10.001 11.561 10.158 -2.0093 1.3234 -0.6222 7884TIP3 H280227 10.049 11.598 10.297 3.8274 -1.5587 -1.5407 7885TIP3 OH280228 4.526 6.625 13.178 0.1673 -0.4875 0.1778 7885TIP3 H180229 4.575 6.619 13.260 0.8608 1.2027 -0.0822 7885TIP3 H280230 4.591 6.607 13.110 -0.2634 -1.2415 -0.0491 7886TIP3 OH280231 6.377 8.709 1.766 -0.0440 0.0489 -0.1784 7886TIP3 H180232 6.295 8.758 1.775 0.0408 0.0773 0.4854 7886TIP3 H280233 6.397 8.712 1.673 -0.1298 1.1184 -0.1655 7887TIP3 OH280234 1.017 1.717 0.798 -0.0843 0.3311 -0.0543 7887TIP3 H180235 0.974 1.781 0.740 1.0324 -0.4675 -1.8065 7887TIP3 H280236 1.107 1.748 0.805 0.6373 -1.3243 -1.4177 7888TIP3 OH280237 3.866 4.357 3.752 0.5181 -0.0281 -0.2184 7888TIP3 H180238 3.773 4.352 3.772 0.1198 -1.3564 -2.2132 7888TIP3 H280239 3.872 4.347 3.657 2.6329 1.0748 -0.2792 7889TIP3 OH280240 6.523 5.185 9.251 0.1037 -0.2371 0.5647 7889TIP3 H180241 6.487 5.096 9.258 -1.2299 0.0943 -1.4007 7889TIP3 H280242 6.503 5.226 9.335 -0.5963 -1.3135 0.9406 7890TIP3 OH280243 2.764 8.876 9.069 -0.7790 -0.5996 -0.1243 7890TIP3 H180244 2.676 8.885 9.033 -0.4554 -0.6614 -0.9663 7890TIP3 H280245 2.817 8.939 9.019 -0.4371 -0.2041 0.7105 7891TIP3 OH280246 9.383 1.203 5.244 0.1900 0.2416 -0.0511 7891TIP3 H180247 9.344 1.290 5.235 -0.7802 -0.2767 -1.1350 7891TIP3 H280248 9.478 1.219 5.240 0.0529 1.3251 0.6577 7892TIP3 OH280249 10.745 3.638 12.850 0.3042 -0.0553 0.1191 7892TIP3 H180250 10.810 3.636 12.921 0.0305 0.3965 0.3832 7892TIP3 H280251 10.763 3.559 12.799 -0.3440 -1.0962 1.4396 7893TIP3 OH280252 11.239 9.107 11.172 0.0160 0.1282 -0.1357 7893TIP3 H180253 11.164 9.049 11.186 -0.2933 0.4564 -0.3954 7893TIP3 H280254 11.279 9.075 11.091 0.8391 -0.7559 0.6080 7894TIP3 OH280255 3.232 5.502 12.613 0.4494 0.5132 0.7087 7894TIP3 H180256 3.274 5.485 12.697 0.3644 0.9423 0.8403 7894TIP3 H280257 3.274 5.581 12.580 -0.2800 0.9737 0.8640 7895TIP3 OH280258 2.942 11.117 0.990 0.5629 -0.0503 0.2904 7895TIP3 H180259 2.866 11.065 1.016 -0.0188 0.0613 -1.1011 7895TIP3 H280260 2.999 11.056 0.944 0.5995 0.2030 -0.0047 7896TIP3 OH280261 0.603 10.813 8.755 0.1611 0.0067 -0.5722 7896TIP3 H180262 0.641 10.880 8.698 -0.9728 0.2095 -1.1065 7896TIP3 H280263 0.535 10.858 8.804 -0.4703 -0.7030 -0.7808 7897TIP3 OH280264 0.033 1.660 9.054 0.0674 -0.2474 -0.0774 7897TIP3 H180265 -0.056 1.681 9.025 -0.0646 1.7992 1.6298 7897TIP3 H280266 0.088 1.678 8.978 -0.9453 -1.8037 -1.2485 7898TIP3 OH280267 7.774 10.769 11.409 0.0555 -0.6956 -0.5466 7898TIP3 H180268 7.742 10.852 11.372 0.9773 0.3557 0.8874 7898TIP3 H280269 7.850 10.747 11.354 1.2047 0.6678 0.4205 7899TIP3 OH280270 0.410 10.795 9.103 -0.2092 -0.0679 -0.3020 7899TIP3 H180271 0.481 10.740 9.069 1.4112 1.9162 -0.3574 7899TIP3 H280272 0.455 10.872 9.137 -2.1716 0.1684 2.0123 7900TIP3 OH280273 5.027 10.926 0.977 0.2315 -0.5604 -0.0336 7900TIP3 H180274 4.950 10.936 0.922 -1.0922 -0.3764 1.7834 7900TIP3 H280275 5.036 10.832 0.989 -1.0860 -0.5362 1.5251 7901TIP3 OH280276 6.015 7.533 10.823 -0.0313 -0.0675 -0.0747 7901TIP3 H180277 6.077 7.468 10.792 0.9300 0.8321 -0.0827 7901TIP3 H280278 5.984 7.499 10.907 -0.3685 -1.0483 -0.5853 7902TIP3 OH280279 6.026 8.115 9.726 -0.0264 0.1160 0.0239 7902TIP3 H180280 6.098 8.095 9.785 -0.8572 3.3079 2.4144 7902TIP3 H280281 6.068 8.148 9.647 1.0766 -1.9547 -0.3343 7903TIP3 OH280282 10.996 9.761 12.013 -0.0158 0.2459 0.6280 7903TIP3 H180283 11.077 9.728 11.974 0.6412 -1.5631 3.2638 7903TIP3 H280284 11.024 9.833 12.070 -0.1688 -0.5520 1.7442 7904TIP3 OH280285 3.424 5.517 3.720 0.1797 0.2820 0.1479 7904TIP3 H180286 3.404 5.505 3.812 1.5770 0.4861 0.4958 7904TIP3 H280287 3.468 5.602 3.715 -1.5402 1.1590 -0.9902 7905TIP3 OH280288 10.540 8.528 12.795 0.3174 -0.1898 0.2523 7905TIP3 H180289 10.512 8.436 12.801 -0.5898 0.1017 0.7190 7905TIP3 H280290 10.563 8.540 12.703 0.7449 -0.9689 0.2483 7906TIP3 OH280291 6.465 10.099 0.639 0.3559 0.8588 0.1926 7906TIP3 H180292 6.481 10.005 0.649 0.1287 0.6996 -0.8432 7906TIP3 H280293 6.515 10.139 0.710 0.1089 -0.0684 0.9207 7907TIP3 OH280294 4.360 7.183 0.454 0.0751 -0.5488 0.7901 7907TIP3 H180295 4.368 7.196 0.549 -1.5194 1.8473 0.6817 7907TIP3 H280296 4.291 7.117 0.445 -1.7738 1.1953 1.3586 7908TIP3 OH280297 6.849 0.466 9.020 0.5855 0.5104 -0.7331 7908TIP3 H180298 6.882 0.452 9.109 -1.1531 -0.3030 -0.1596 7908TIP3 H280299 6.924 0.449 8.963 1.0932 -1.6060 0.4600 7909TIP3 OH280300 8.173 11.086 0.187 0.0197 -0.0038 -0.0521 7909TIP3 H180301 8.108 11.016 0.184 -0.8429 0.7623 0.3390 7909TIP3 H280302 8.168 11.120 0.276 -0.1095 1.0440 -0.4431 7910TIP3 OH280303 7.081 7.267 13.046 -0.2266 -0.0994 0.3223 7910TIP3 H180304 7.113 7.284 12.958 1.7082 -1.5452 0.6727 7910TIP3 H280305 7.142 7.313 13.104 -0.5952 -0.3673 0.9441 7911TIP3 OH280306 8.470 11.201 12.825 -0.4016 0.4453 0.0816 7911TIP3 H180307 8.522 11.144 12.768 0.1542 1.7193 -0.7259 7911TIP3 H280308 8.420 11.140 12.879 1.1246 -0.8231 0.1498 7912TIP3 OH280309 2.342 9.107 12.156 -0.3218 -0.0379 -0.0600 7912TIP3 H180310 2.372 9.198 12.157 0.9431 -0.4388 -0.3498 7912TIP3 H280311 2.278 9.103 12.227 -0.0396 0.9627 0.2711 7913TIP3 OH280312 3.677 3.034 9.529 -0.4331 0.0047 0.2242 7913TIP3 H180313 3.616 3.100 9.499 -1.4230 -1.0864 -0.2266 7913TIP3 H280314 3.645 3.009 9.616 -1.2011 -1.2089 -0.3760 7914TIP3 OH280315 3.374 8.394 10.984 -0.4488 0.2687 -0.0562 7914TIP3 H180316 3.467 8.376 11.000 -0.8685 -1.8617 0.4216 7914TIP3 H280317 3.358 8.479 11.024 1.5784 1.3310 -1.3629 7915TIP3 OH280318 11.439 8.588 10.643 0.8210 0.9310 0.0900 7915TIP3 H180319 11.477 8.531 10.576 -0.2991 0.7904 -0.4591 7915TIP3 H280320 11.405 8.663 10.593 -0.8342 0.4015 0.3593 7916TIP3 OH280321 5.093 6.672 3.185 0.1961 -0.2657 0.8899 7916TIP3 H180322 5.179 6.636 3.207 1.1994 -0.1124 -2.1918 7916TIP3 H280323 5.041 6.597 3.157 0.0990 -0.1087 0.6376 7917TIP3 OH280324 8.467 1.645 9.976 0.3311 -0.0754 -0.2235 7917TIP3 H180325 8.465 1.721 10.034 -0.2010 -0.9238 0.9060 7917TIP3 H280326 8.453 1.570 10.034 0.5101 -1.0145 -1.3556 7918TIP3 OH280327 2.663 7.840 11.035 -0.1971 0.4843 0.8934 7918TIP3 H180328 2.725 7.834 10.963 0.9303 -1.1601 1.9194 7918TIP3 H280329 2.704 7.791 11.106 -2.9047 -1.1847 1.4658 7919TIP3 OH280330 10.208 0.204 8.045 -0.0463 0.0346 -0.9013 7919TIP3 H180331 10.131 0.163 8.007 -0.2028 1.7437 -2.5536 7919TIP3 H280332 10.195 0.298 8.034 1.6418 0.4405 0.0399 7920TIP3 OH280333 8.816 2.516 13.520 0.2593 0.2917 0.4295 7920TIP3 H180334 8.908 2.507 13.546 0.8998 -0.5710 -1.8906 7920TIP3 H280335 8.813 2.599 13.472 0.6123 -1.1289 -2.2185 7921TIP3 OH280336 2.055 9.239 4.110 -0.5077 -0.0341 -0.3316 7921TIP3 H180337 1.995 9.305 4.075 -0.3141 -0.2868 -1.1485 7921TIP3 H280338 2.142 9.268 4.082 -0.3860 -0.4283 -0.3734 7922TIP3 OH280339 7.989 8.382 8.573 0.1639 -0.2099 0.1146 7922TIP3 H180340 8.035 8.464 8.589 -0.5769 0.4333 -0.9333 7922TIP3 H280341 7.897 8.403 8.587 -0.2391 -0.3327 -2.0227 7923TIP3 OH280342 8.616 0.124 7.956 0.3123 -0.1079 -0.1104 7923TIP3 H180343 8.576 0.129 8.043 1.1600 0.7067 0.2538 7923TIP3 H280344 8.554 0.168 7.898 -0.0879 -0.3299 0.1533 7924TIP3 OH280345 10.860 9.789 9.455 0.1558 0.2925 0.2980 7924TIP3 H180346 10.952 9.800 9.432 0.4753 2.6301 2.2684 7924TIP3 H280347 10.841 9.697 9.437 2.8603 -0.2413 -0.1936 7925TIP3 OH280348 11.329 10.707 11.470 -0.3209 0.7451 -0.5702 7925TIP3 H180349 11.270 10.742 11.404 -0.8340 1.1561 0.0949 7925TIP3 H280350 11.284 10.630 11.505 -0.1540 0.6597 -0.5434 7926TIP3 OH280351 11.109 2.892 11.698 0.5023 0.2502 0.1725 7926TIP3 H180352 11.022 2.928 11.684 -0.3095 -1.5562 0.3250 7926TIP3 H280353 11.143 2.874 11.610 0.0356 -0.5748 0.1552 7927TIP3 OH280354 1.467 11.413 3.485 0.1311 0.0908 0.5556 7927TIP3 H180355 1.378 11.434 3.457 0.4272 -0.1003 -0.5896 7927TIP3 H280356 1.513 11.497 3.481 0.1674 0.0677 0.4659 7928TIP3 OH280357 9.518 3.796 10.577 0.4644 0.3821 0.4302 7928TIP3 H180358 9.437 3.816 10.529 0.3542 0.8277 0.7934 7928TIP3 H280359 9.559 3.726 10.526 -1.9086 -2.4767 2.0843 7929TIP3 OH280360 2.884 6.619 9.247 0.2479 -0.2161 -0.0431 7929TIP3 H180361 2.900 6.525 9.259 -1.9708 -0.7821 -0.9163 7929TIP3 H280362 2.884 6.631 9.152 -0.5078 0.4455 0.0351 7930TIP3 OH280363 5.465 3.321 11.644 0.0975 -0.3163 -0.5137 7930TIP3 H180364 5.438 3.261 11.575 -0.3844 -0.3274 -0.3223 7930TIP3 H280365 5.556 3.298 11.662 0.1740 -0.4225 -1.0253 7931TIP3 OH280366 0.520 11.099 10.263 -0.2898 0.0737 0.4875 7931TIP3 H180367 0.505 11.123 10.171 3.2020 -1.9208 -0.8036 7931TIP3 H280368 0.588 11.160 10.292 0.7910 -1.1999 0.7082 7932TIP3 OH280369 5.791 5.388 9.449 -0.1071 -0.4886 -0.0174 7932TIP3 H180370 5.849 5.312 9.444 1.5151 0.3606 2.9193 7932TIP3 H280371 5.850 5.463 9.459 -1.5537 0.4412 3.0884 7933TIP3 OH280372 8.228 2.188 10.488 0.3195 -0.2799 0.0324 7933TIP3 H180373 8.170 2.180 10.564 -0.4157 -0.6582 -0.5568 7933TIP3 H280374 8.170 2.216 10.417 1.0382 0.2876 -0.3432 7934TIP3 OH280375 1.203 10.474 2.787 -0.0925 0.4285 0.2694 7934TIP3 H180376 1.254 10.547 2.823 0.7564 0.7656 -1.4804 7934TIP3 H280377 1.121 10.475 2.836 1.2962 0.3013 2.7239 7935TIP3 OH280378 6.187 0.580 0.353 0.4249 -0.4359 -0.5192 7935TIP3 H180379 6.267 0.584 0.300 1.2975 1.8003 0.8199 7935TIP3 H280380 6.215 0.609 0.440 -1.8558 0.5947 -0.0678 7936TIP3 OH280381 0.317 6.101 10.025 0.2006 -0.1082 -0.3005 7936TIP3 H180382 0.244 6.127 9.969 1.2106 0.7510 -1.2980 7936TIP3 H280383 0.350 6.020 9.986 0.0255 -0.2772 -0.0956 7937TIP3 OH280384 3.547 2.046 10.337 0.2302 -0.1622 0.0303 7937TIP3 H180385 3.537 2.050 10.432 -0.7528 -0.7104 -0.0312 7937TIP3 H280386 3.510 1.961 10.313 -0.3707 0.3596 -0.9363 7938TIP3 OH280387 8.703 6.003 0.884 0.1827 -0.1457 0.7301 7938TIP3 H180388 8.720 6.052 0.804 -0.5364 0.5898 1.0114 7938TIP3 H280389 8.764 5.929 0.881 2.0235 1.3131 0.8120 7939TIP3 OH280390 0.773 9.559 12.542 -0.3953 -0.2964 -0.3002 7939TIP3 H180391 0.798 9.559 12.450 0.7299 1.6946 -0.0688 7939TIP3 H280392 0.847 9.519 12.587 -0.7518 -0.8621 -0.2065 7940TIP3 OH280393 4.218 8.244 11.707 -0.3188 0.5563 0.0061 7940TIP3 H180394 4.173 8.296 11.640 -0.7570 1.4076 0.9160 7940TIP3 H280395 4.149 8.191 11.746 -0.2830 0.8635 0.4972 7941TIP3 OH280396 7.372 1.180 8.850 0.0620 -0.2445 -0.1931 7941TIP3 H180397 7.363 1.088 8.827 0.5203 -0.7197 1.4456 7941TIP3 H280398 7.281 1.212 8.854 -0.1425 -0.8384 0.0437 7942TIP3 OH280399 8.702 0.324 9.199 -0.4121 0.5862 0.2139 7942TIP3 H180400 8.775 0.338 9.139 -2.2026 1.4073 -1.8836 7942TIP3 H280401 8.668 0.237 9.176 0.5124 -0.3137 1.9694 7943TIP3 OH280402 10.704 7.919 10.267 0.0566 0.1778 -0.1874 7943TIP3 H180403 10.695 7.920 10.362 2.0916 -0.9472 0.0670 7943TIP3 H280404 10.738 8.006 10.245 2.8763 -0.6366 0.5788 7944TIP3 OH280405 6.826 11.636 1.927 0.1762 1.0454 -0.2263 7944TIP3 H180406 6.782 11.622 2.011 0.9076 1.8395 0.3095 7944TIP3 H280407 6.782 11.576 1.867 1.5335 -1.7236 1.3347 7945TIP3 OH280408 6.871 8.979 9.615 0.3606 0.7616 0.5838 7945TIP3 H180409 6.890 9.054 9.558 2.2382 1.3125 1.8263 7945TIP3 H280410 6.795 9.006 9.666 0.2288 1.2987 0.1167 7946TIP3 OH280411 3.027 8.776 9.689 -0.3747 0.2220 0.4405 7946TIP3 H180412 3.095 8.820 9.638 -0.6731 0.9318 0.6346 7946TIP3 H280413 2.947 8.826 9.671 -0.8402 -0.5777 0.2516 7947TIP3 OH280414 9.300 0.676 10.311 -0.1698 -1.2074 0.1672 7947TIP3 H180415 9.322 0.675 10.404 -0.7487 -1.9548 0.3019 7947TIP3 H280416 9.342 0.756 10.278 -0.9674 -0.2774 1.3084 7948TIP3 OH280417 7.495 4.588 0.060 0.6325 0.0072 -0.1965 7948TIP3 H180418 7.583 4.615 0.032 0.0306 1.2085 -0.9803 7948TIP3 H280419 7.469 4.523 -0.005 0.0164 1.3799 -1.3701 7949TIP3 OH280420 3.514 8.609 4.908 0.5516 0.2340 0.0993 7949TIP3 H180421 3.503 8.599 5.003 0.5546 -0.0142 0.0752 7949TIP3 H280422 3.427 8.589 4.872 1.1156 -2.1742 -0.1248 7950TIP3 OH280423 2.363 1.235 0.654 -0.0683 1.0460 0.3125 7950TIP3 H180424 2.335 1.203 0.740 -1.6099 -1.1054 -0.9150 7950TIP3 H280425 2.343 1.329 0.656 -0.1095 1.0372 2.2548 7951TIP3 OH280426 7.313 1.388 11.098 -0.1171 -0.0504 0.4703 7951TIP3 H180427 7.263 1.361 11.176 -0.3164 -1.0600 0.0026 7951TIP3 H280428 7.403 1.397 11.130 -0.0262 -1.3612 0.6362 7952TIP3 OH280429 1.020 10.725 13.026 -0.8203 0.0110 0.1270 7952TIP3 H180430 1.027 10.713 12.932 0.0368 0.2530 0.1492 7952TIP3 H280431 0.995 10.817 13.037 -0.8045 0.0135 0.1406 7953TIP3 OH280432 5.352 7.524 9.115 -0.0390 -0.0445 -0.3375 7953TIP3 H180433 5.275 7.576 9.137 0.2233 0.5141 -0.7135 7953TIP3 H280434 5.317 7.439 9.090 -0.4188 -0.3529 1.1318 7954TIP3 OH280435 4.690 9.926 1.821 -0.4477 0.5437 0.1417 7954TIP3 H180436 4.618 9.865 1.830 -1.1984 0.8283 -2.8005 7954TIP3 H280437 4.653 10.011 1.845 -0.9165 0.5800 -0.6749 7955TIP3 OH280438 7.014 8.820 0.022 -0.2305 0.3936 0.7221 7955TIP3 H180439 7.047 8.903 -0.014 -0.9128 0.5107 0.3395 7955TIP3 H280440 7.092 8.766 0.032 0.2939 1.2556 1.4638 7956TIP3 OH280441 4.011 8.391 12.938 0.3509 -0.0766 0.1893 7956TIP3 H180442 4.087 8.343 12.906 0.3307 -0.0316 0.0726 7956TIP3 H280443 4.006 8.469 12.882 -0.6667 -0.8162 -0.8030 7957TIP3 OH280444 0.087 4.325 0.360 0.2666 -0.0230 -0.3583 7957TIP3 H180445 0.171 4.367 0.338 0.6204 -0.0214 0.9190 7957TIP3 H280446 0.112 4.248 0.410 -0.5102 0.1006 0.2318 7958TIP3 OH280447 9.047 7.877 10.059 0.2116 -0.4024 0.0057 7958TIP3 H180448 9.076 7.968 10.056 0.1279 -0.3935 -1.7789 7958TIP3 H280449 9.014 7.860 9.970 -1.1494 -1.7281 0.7321 7959TIP3 OH280450 3.164 7.633 10.129 0.9722 0.1684 -1.0013 7959TIP3 H180451 3.121 7.559 10.172 -1.1346 0.9296 -1.6729 7959TIP3 H280452 3.132 7.630 10.039 1.3312 1.5223 -1.1985 7960TIP3 OH280453 3.779 6.401 2.075 -0.1564 0.3364 0.0916 7960TIP3 H180454 3.706 6.384 2.134 -0.4343 0.7965 -0.1144 7960TIP3 H280455 3.744 6.385 1.988 -0.0533 0.6924 -0.0178 7961TIP3 OH280456 3.471 1.500 8.841 0.2409 -0.4658 -0.7140 7961TIP3 H180457 3.416 1.576 8.861 -0.6696 -0.9919 -1.1745 7961TIP3 H280458 3.556 1.522 8.880 -0.0596 0.6959 -0.6593 7962TIP3 OH280459 4.812 1.162 11.512 0.3123 -0.3472 -0.6519 7962TIP3 H180460 4.719 1.152 11.491 -0.4071 -2.8654 2.8424 7962TIP3 H280461 4.857 1.107 11.448 -0.8113 -0.7270 -1.1361 7963TIP3 OH280462 2.057 3.271 11.330 0.1132 0.3758 -0.3254 7963TIP3 H180463 2.011 3.196 11.291 2.6135 -2.5986 1.9406 7963TIP3 H280464 2.122 3.296 11.265 -1.0656 1.0134 -1.3054 7964TIP3 OH280465 6.780 1.616 1.018 -0.6396 -0.1854 -0.4221 7964TIP3 H180466 6.784 1.712 1.012 0.7497 -0.2707 -1.4266 7964TIP3 H280467 6.691 1.594 0.988 -1.2327 0.8111 0.5241 7965TIP3 OH280468 10.870 2.308 10.670 -0.5501 -0.4624 0.2587 7965TIP3 H180469 10.847 2.265 10.587 -1.4995 1.1513 -0.3619 7965TIP3 H280470 10.958 2.343 10.655 -1.1327 0.7413 -0.4827 7966TIP3 OH280471 4.342 8.630 9.581 -0.1448 -0.0254 0.4191 7966TIP3 H180472 4.281 8.696 9.549 0.7930 -0.4699 -2.6419 7966TIP3 H280473 4.305 8.547 9.551 0.1106 -0.6578 1.7824 7967TIP3 OH280474 9.131 7.162 11.936 -0.4318 -0.1133 0.3130 7967TIP3 H180475 9.059 7.113 11.897 -0.4314 0.9989 -1.1696 7967TIP3 H280476 9.208 7.105 11.923 -0.3884 0.2882 -1.5967 7968TIP3 OH280477 5.509 5.883 2.763 0.1661 -0.4390 -0.2393 7968TIP3 H180478 5.450 5.817 2.728 -1.4828 -0.0618 1.6461 7968TIP3 H280479 5.519 5.860 2.856 -0.8825 2.1663 0.6062 7969TIP3 OH280480 7.077 0.141 8.747 -0.7269 0.2497 0.4864 7969TIP3 H180481 7.061 0.110 8.837 1.9809 0.4167 1.1215 7969TIP3 H280482 7.028 0.080 8.692 -0.9910 -1.0049 2.0051 7970TIP3 OH280483 8.063 10.668 9.907 -0.0430 0.2622 -0.2257 7970TIP3 H180484 8.148 10.687 9.868 0.1786 -1.7400 -0.8434 7970TIP3 H280485 8.078 10.590 9.960 -1.4046 0.1372 0.0097 7971TIP3 OH280486 6.606 3.589 10.725 -0.3564 -0.3217 0.1146 7971TIP3 H180487 6.566 3.579 10.812 0.0013 -2.0139 0.1093 7971TIP3 H280488 6.696 3.560 10.737 0.0541 0.6181 -0.5730 7972TIP3 OH280489 0.135 5.155 8.896 -0.3579 0.7070 0.2161 7972TIP3 H180490 0.209 5.118 8.944 -1.5017 -1.2721 0.5786 7972TIP3 H280491 0.097 5.081 8.850 -1.8204 1.7750 -0.3749 7973TIP3 OH280492 8.014 1.556 11.148 0.2422 -0.4613 0.1732 7973TIP3 H180493 8.086 1.516 11.099 0.4522 0.6093 -0.4346 7973TIP3 H280494 7.996 1.495 11.220 1.8961 -0.6506 0.4592 7974TIP3 OH280495 8.172 6.293 8.745 -0.1568 0.5849 -0.0053 7974TIP3 H180496 8.230 6.217 8.746 -0.1452 0.5196 -1.9875 7974TIP3 H280497 8.221 6.360 8.697 -1.0704 1.0799 -0.2623 7975TIP3 OH280498 5.563 10.760 11.952 -0.2865 -0.1177 -0.2475 7975TIP3 H180499 5.598 10.819 12.020 0.3297 1.5561 -1.9183 7975TIP3 H280500 5.473 10.742 11.980 0.0728 0.1747 1.2106 7976TIP3 OH280501 3.020 1.592 12.069 0.7381 -0.6827 0.0636 7976TIP3 H180502 3.093 1.558 12.121 0.2771 -1.5441 0.1667 7976TIP3 H280503 2.977 1.514 12.034 -1.3238 -0.3211 1.5892 7977TIP3 OH280504 7.670 0.118 13.488 0.1384 -0.2370 -0.3752 7977TIP3 H180505 7.662 0.071 13.571 -1.8692 -0.7981 -0.8318 7977TIP3 H280506 7.629 0.060 13.424 1.0383 0.4919 -1.6590 7978TIP3 OH280507 7.731 5.428 11.898 -0.3522 0.5887 0.3246 7978TIP3 H180508 7.656 5.373 11.877 -0.2773 0.4775 0.3407 7978TIP3 H280509 7.709 5.514 11.865 0.2509 0.1562 -1.2737 7979TIP3 OH280510 0.304 4.091 13.220 -0.7552 0.1341 0.9174 7979TIP3 H180511 0.340 4.178 13.236 0.1586 -0.4009 1.8869 7979TIP3 H280512 0.339 4.067 13.134 -0.5032 0.4830 0.9165 7980TIP3 OH280513 4.115 10.634 0.950 0.0163 0.4474 0.3951 7980TIP3 H180514 4.184 10.660 1.011 0.8634 -0.2605 -0.2217 7980TIP3 H280515 4.157 10.637 0.864 -0.6825 -0.1275 0.0197 7981TIP3 OH280516 11.195 8.516 12.310 -0.3642 -0.4560 -0.6493 7981TIP3 H180517 11.248 8.436 12.316 0.0965 -0.1011 0.1465 7981TIP3 H280518 11.105 8.483 12.301 -0.1565 -1.0621 -0.5981 7982TIP3 OH280519 8.277 11.107 12.365 0.4220 0.1074 0.5607 7982TIP3 H180520 8.362 11.136 12.332 0.3614 -1.5323 -1.2884 7982TIP3 H280521 8.213 11.148 12.306 0.0884 -0.3161 0.6180 7983TIP3 OH280522 6.417 3.673 1.384 0.4518 -0.4226 -0.1523 7983TIP3 H180523 6.396 3.593 1.432 1.3445 -1.2962 -1.1675 7983TIP3 H280524 6.513 3.679 1.389 0.8316 -1.7004 -3.5366 7984TIP3 OH280525 2.500 9.075 9.535 0.0779 -0.1188 0.5132 7984TIP3 H180526 2.447 9.093 9.612 -2.3649 -0.3029 -1.0336 7984TIP3 H280527 2.572 9.138 9.540 -1.0195 1.0855 1.9921 7985TIP3 OH280528 1.582 9.392 12.297 0.5229 -0.3284 0.2402 7985TIP3 H180529 1.560 9.347 12.379 -0.9976 -0.1526 -0.0421 7985TIP3 H280530 1.550 9.481 12.310 -0.0818 -0.4002 -0.6741 7986TIP3 OH280531 1.291 5.175 9.479 0.0064 0.1866 0.0072 7986TIP3 H180532 1.338 5.258 9.470 -2.2050 1.5616 0.6161 7986TIP3 H280533 1.309 5.146 9.568 0.9144 -0.1288 -0.2596 7987TIP3 OH280534 6.672 11.620 13.042 -0.1319 0.5149 -0.2535 7987TIP3 H180535 6.617 11.563 12.988 -0.5161 0.5235 0.1268 7987TIP3 H280536 6.756 11.621 12.997 0.0758 -0.8409 0.0605 7988TIP3 OH280537 1.728 5.659 12.907 0.0270 0.1977 -0.2627 7988TIP3 H180538 1.759 5.571 12.928 -2.9700 -0.9896 -0.2411 7988TIP3 H280539 1.698 5.653 12.816 0.5164 1.4662 -0.5330 7989TIP3 OH280540 9.094 9.521 11.045 0.3005 0.2659 0.4287 7989TIP3 H180541 9.155 9.486 10.981 1.0038 -2.3159 2.3767 7989TIP3 H280542 9.022 9.458 11.047 -1.3743 2.0457 -0.1363 7990TIP3 OH280543 6.482 5.718 8.704 0.5322 -0.3470 0.4406 7990TIP3 H180544 6.484 5.763 8.619 -0.6023 0.7926 0.9828 7990TIP3 H280545 6.571 5.726 8.738 0.6589 0.3798 -0.0483 7991TIP3 OH280546 0.755 2.007 10.147 0.1411 -0.1632 -0.5208 7991TIP3 H180547 0.682 2.028 10.205 1.2891 0.0723 0.9026 7991TIP3 H280548 0.788 1.924 10.180 0.3208 -0.4328 -1.3660 7992TIP3 OH280549 3.616 7.216 3.197 -0.4336 -0.2271 -0.3159 7992TIP3 H180550 3.695 7.244 3.150 -1.6726 -0.6988 -2.8914 7992TIP3 H280551 3.550 7.207 3.128 -2.6060 -0.3795 1.6683 7993TIP3 OH280552 11.600 8.606 9.558 0.3302 0.0485 0.2857 7993TIP3 H180553 11.575 8.550 9.484 1.9985 1.3059 -1.3140 7993TIP3 H280554 11.558 8.690 9.541 0.4999 0.2712 0.9205 7994TIP3 OH280555 2.065 5.506 10.968 0.0602 0.7182 0.5620 7994TIP3 H180556 2.082 5.415 10.992 0.5270 1.1083 1.7573 7994TIP3 H280557 1.985 5.502 10.914 -0.0365 -0.3671 0.7620 7995TIP3 OH280558 11.118 6.276 10.518 -0.3766 -0.6849 -0.5747 7995TIP3 H180559 11.116 6.199 10.461 -1.0364 -0.6631 -0.5833 7995TIP3 H280560 11.068 6.343 10.472 -1.2446 -0.7842 0.1860 7996TIP3 OH280561 9.865 10.642 9.864 -0.1359 0.0437 0.3863 7996TIP3 H180562 9.832 10.725 9.899 -1.5468 0.1789 -1.1685 7996TIP3 H280563 9.959 10.658 9.850 -0.2345 1.1035 0.8282 7997TIP3 OH280564 1.517 1.701 10.030 -0.1921 -0.1834 -0.2045 7997TIP3 H180565 1.612 1.690 10.026 -0.2527 -0.6173 -0.4776 7997TIP3 H280566 1.482 1.616 10.006 -0.6408 -0.9321 2.7537 7998TIP3 OH280567 2.959 10.664 10.118 0.1948 0.8640 0.6610 7998TIP3 H180568 2.886 10.613 10.082 -0.8407 1.8449 1.3093 7998TIP3 H280569 3.036 10.611 10.099 -0.3658 0.9292 -2.2303 7999TIP3 OH280570 6.203 10.593 0.264 -0.0978 -0.3817 0.0499 7999TIP3 H180571 6.198 10.553 0.177 1.1242 -0.5168 0.0270 7999TIP3 H280572 6.131 10.553 0.313 0.8487 -2.3472 -0.0961 8000TIP3 OH280573 7.622 9.453 12.519 0.4237 -0.2070 0.2689 8000TIP3 H180574 7.629 9.376 12.576 0.7843 0.2165 0.8028 8000TIP3 H280575 7.642 9.419 12.431 -0.9815 -1.0422 0.2377 8001TIP3 OH280576 10.189 8.504 2.871 0.2080 0.4239 0.5390 8001TIP3 H180577 10.275 8.475 2.840 0.3911 -0.2757 1.6542 8001TIP3 H280578 10.192 8.599 2.865 0.2095 0.3430 -1.6078 8002TIP3 OH280579 10.791 2.733 10.227 -0.0075 -0.0000 -0.4331 8002TIP3 H180580 10.749 2.669 10.170 -0.6398 0.4244 -0.4632 8002TIP3 H280581 10.831 2.796 10.167 0.8370 -0.4966 -0.4057 8003TIP3 OH280582 11.336 8.652 0.046 -0.1407 -0.1819 -0.0825 8003TIP3 H180583 11.377 8.687 -0.034 1.5868 -0.8418 0.4771 8003TIP3 H280584 11.315 8.729 0.097 1.6923 0.1758 0.2042 8004TIP3 OH280585 4.960 11.323 13.202 0.2844 0.5541 0.4428 8004TIP3 H180586 5.012 11.300 13.279 0.5616 -0.4696 -0.0350 8004TIP3 H280587 5.013 11.387 13.155 2.3957 -2.2235 -1.3302 8005TIP3 OH280588 5.913 9.210 10.690 -1.0422 0.2779 0.4613 8005TIP3 H180589 5.987 9.269 10.673 -0.4438 -0.5285 0.2392 8005TIP3 H280590 5.850 9.231 10.622 0.3945 -1.3600 -1.4560 8006TIP3 OH280591 9.648 9.751 1.835 0.4343 0.7729 -0.2816 8006TIP3 H180592 9.662 9.660 1.861 0.4392 0.3843 -1.6139 8006TIP3 H280593 9.560 9.752 1.797 1.0366 0.9839 -1.7014 8007TIP3 OH280594 3.374 8.619 8.689 -0.2998 0.2408 -0.6212 8007TIP3 H180595 3.357 8.702 8.733 -0.3793 -0.3298 0.4362 8007TIP3 H280596 3.290 8.572 8.693 0.1088 -0.4554 0.0195 8008TIP3 OH280597 4.020 7.672 9.389 -0.6964 -0.2587 0.1073 8008TIP3 H180598 4.098 7.727 9.384 -0.6788 -0.2908 0.0337 8008TIP3 H280599 3.983 7.691 9.476 0.1250 -1.2430 0.6974 8009TIP3 OH280600 8.328 7.675 2.772 0.0130 0.2125 0.0109 8009TIP3 H180601 8.366 7.685 2.859 -0.6090 1.0258 0.2071 8009TIP3 H280602 8.255 7.614 2.784 -1.6715 2.2020 0.6253 8010TIP3 OH280603 11.482 9.784 3.145 -0.1322 -0.6166 0.2738 8010TIP3 H180604 11.564 9.828 3.124 -0.1319 -1.2205 -1.0793 8010TIP3 H280605 11.442 9.765 3.060 -0.9746 -1.6313 0.8682 8011TIP3 OH280606 11.071 1.297 11.174 0.4103 -0.6438 0.7197 8011TIP3 H180607 11.076 1.358 11.247 0.4314 0.6608 -0.3171 8011TIP3 H280608 11.084 1.352 11.096 0.5818 -2.0033 -0.2523 8012TIP3 OH280609 6.765 1.141 13.094 0.3863 0.1437 0.1371 8012TIP3 H180610 6.755 1.056 13.136 -0.2017 -0.4681 -1.2109 8012TIP3 H280611 6.773 1.203 13.167 3.7943 -1.3254 1.2377 8013TIP3 OH280612 8.663 8.182 9.555 0.2465 -0.2746 -0.0817 8013TIP3 H180613 8.576 8.144 9.544 -0.9038 2.1977 -0.2339 8013TIP3 H280614 8.674 8.239 9.479 1.4024 0.4606 0.6074 8014TIP3 OH280615 5.503 4.277 13.428 -0.3244 -0.0134 0.2079 8014TIP3 H180616 5.557 4.198 13.416 -1.8014 -1.3858 2.0480 8014TIP3 H280617 5.447 4.280 13.350 0.4860 -0.1289 -0.3970 8015TIP3 OH280618 0.328 1.188 4.692 0.5372 -0.4103 0.4310 8015TIP3 H180619 0.354 1.097 4.704 -0.1948 -0.5519 0.9751 8015TIP3 H280620 0.356 1.231 4.773 2.1365 0.1552 -0.3782 8016TIP3 OH280621 0.167 10.849 10.585 -0.4738 0.4276 0.4325 8016TIP3 H180622 0.112 10.810 10.516 -0.4437 0.5882 0.3158 8016TIP3 H280623 0.238 10.892 10.537 -0.0529 -0.0766 0.5980 8017TIP3 OH280624 8.007 8.233 9.987 0.3995 0.3192 -0.0692 8017TIP3 H180625 7.928 8.182 9.975 1.3645 -1.6870 1.5522 8017TIP3 H280626 7.979 8.312 10.034 -0.8119 0.3885 -0.8744 8018TIP3 OH280627 7.182 3.392 8.588 0.5105 -0.3192 -0.0279 8018TIP3 H180628 7.214 3.309 8.624 0.5844 0.4115 1.6767 8018TIP3 H280629 7.247 3.457 8.615 0.5078 0.3025 -1.4338 8019TIP3 OH280630 0.262 2.791 0.154 -0.5121 0.3063 -0.1819 8019TIP3 H180631 0.177 2.828 0.174 -2.4307 -1.8958 -3.3060 8019TIP3 H280632 0.295 2.843 0.081 -0.5894 -0.6199 -0.8962 8020TIP3 OH280633 1.204 5.712 9.280 -0.2844 0.3168 -0.1160 8020TIP3 H180634 1.137 5.754 9.226 -0.6210 -0.2136 -0.1155 8020TIP3 H280635 1.155 5.664 9.347 0.1292 0.8282 0.5636 8021TIP3 OH280636 2.749 0.297 10.435 0.7212 -0.4073 0.0398 8021TIP3 H180637 2.689 0.357 10.479 1.0745 0.1855 -0.2650 8021TIP3 H280638 2.694 0.248 10.374 0.6697 0.7547 -0.8769 8022TIP3 OH280639 4.799 10.789 9.638 -0.2403 0.2161 -0.0015 8022TIP3 H180640 4.862 10.791 9.711 -0.0307 -0.7776 -0.1391 8022TIP3 H280641 4.824 10.712 9.588 -2.1902 -0.8041 0.5058 8023TIP3 OH280642 7.958 5.446 10.440 -0.6077 0.2858 -0.3421 8023TIP3 H180643 8.030 5.401 10.484 -0.6741 -0.4889 -1.0117 8023TIP3 H280644 7.965 5.537 10.470 -0.3014 -0.0965 0.8125 8024TIP3 OH280645 4.284 2.983 0.582 0.1772 0.1745 -0.5786 8024TIP3 H180646 4.296 3.029 0.499 0.4523 -0.0504 -0.6664 8024TIP3 H280647 4.327 3.039 0.647 2.3410 -0.9161 -0.9764 8025TIP3 OH280648 10.901 0.214 12.768 0.0882 0.3175 0.6078 8025TIP3 H180649 10.828 0.152 12.757 1.4648 -1.2286 -0.2283 8025TIP3 H280650 10.865 0.297 12.737 -1.7522 -0.0629 1.5620 8026TIP3 OH280651 11.282 2.658 9.056 1.2681 0.0203 0.4434 8026TIP3 H180652 11.214 2.619 9.001 0.3901 -0.4599 1.8066 8026TIP3 H280653 11.259 2.750 9.060 2.1788 0.3551 -1.1337 8027TIP3 OH280654 2.904 1.166 10.995 0.1297 -0.1283 0.2812 8027TIP3 H180655 2.969 1.099 11.015 -0.3292 -0.5775 0.2784 8027TIP3 H280656 2.948 1.225 10.934 0.7125 -0.1277 0.6881 8028TIP3 OH280657 4.952 5.404 12.509 0.0159 -0.2348 -0.4417 8028TIP3 H180658 5.034 5.430 12.467 0.2262 -0.2124 -0.0231 8028TIP3 H280659 4.973 5.323 12.555 -0.1209 -0.0717 -0.0888 8029TIP3 OH280660 7.701 10.130 9.709 -0.2083 -1.0647 -0.0568 8029TIP3 H180661 7.612 10.162 9.724 0.1245 -0.1706 0.0656 8029TIP3 H280662 7.737 10.189 9.642 0.2574 -1.4945 -0.1970 8030TIP3 OH280663 5.971 9.923 10.268 0.3678 -0.2099 0.5714 8030TIP3 H180664 6.003 9.887 10.185 -0.9053 -0.0848 0.0026 8030TIP3 H280665 5.950 9.847 10.322 -1.9469 -0.4224 -0.4837 8031TIP3 OH280666 5.082 0.523 9.481 -0.5642 0.1883 -0.5741 8031TIP3 H180667 5.102 0.568 9.399 0.3617 -0.7594 -0.8769 8031TIP3 H280668 5.135 0.444 9.479 -0.7557 0.0061 0.8112 8032TIP3 OH280669 7.237 0.038 12.385 0.4824 0.6259 -0.2476 8032TIP3 H180670 7.282 0.093 12.320 1.5311 -1.2053 -1.1594 8032TIP3 H280671 7.297 0.034 12.459 0.1623 1.1369 0.0419 8033TIP3 OH280672 8.122 2.301 9.282 -0.4169 -0.3496 0.6217 8033TIP3 H180673 8.203 2.255 9.304 -0.8529 -0.6738 1.6376 8033TIP3 H280674 8.078 2.311 9.366 0.0362 2.6768 0.5968 8034TIP3 OH280675 9.987 6.781 11.356 -0.4256 0.0727 0.1002 8034TIP3 H180676 9.921 6.749 11.417 0.5892 -0.5155 0.9178 8034TIP3 H280677 10.050 6.709 11.349 0.2867 0.7352 -0.4381 8035TIP3 OH280678 9.843 0.589 9.291 0.0148 0.1287 0.9801 8035TIP3 H180679 9.829 0.520 9.356 0.6059 -0.9958 -0.0539 8035TIP3 H280680 9.756 0.603 9.253 -0.1128 -0.0246 1.2073 8036TIP3 OH280681 3.643 7.073 13.405 -0.3871 -0.0082 0.5079 8036TIP3 H180682 3.598 7.118 13.477 -1.7039 -1.7632 0.8518 8036TIP3 H280683 3.595 6.991 13.394 0.8668 -0.5733 -1.2293 8037TIP3 OH280684 1.828 7.102 0.356 -0.2258 0.0303 0.0711 8037TIP3 H180685 1.801 7.142 0.274 -0.3682 0.5825 0.3829 8037TIP3 H280686 1.780 7.151 0.424 0.1812 -0.1638 0.5051 8038TIP3 OH280687 2.745 3.106 9.436 -0.5930 0.7052 -0.2048 8038TIP3 H180688 2.834 3.073 9.422 -0.1529 2.2944 -1.4707 8038TIP3 H280689 2.748 3.148 9.522 -0.2371 0.4442 -0.0851 8039TIP3 OH280690 0.038 9.062 11.577 -0.4339 0.7383 -0.2575 8039TIP3 H180691 -0.026 8.994 11.557 0.8273 -0.6118 0.1233 8039TIP3 H280692 -0.009 9.122 11.635 -1.1031 -0.7394 0.8142 8040TIP3 OH280693 11.435 4.655 12.261 0.0057 -0.4093 -0.5790 8040TIP3 H180694 11.464 4.746 12.251 -0.7881 0.0582 1.0123 8040TIP3 H280695 11.451 4.635 12.353 -0.1628 -1.7743 -0.8314 8041TIP3 OH280696 1.472 8.567 3.041 -0.3932 -0.0186 -0.0282 8041TIP3 H180697 1.473 8.526 3.127 -1.7154 -1.4333 -0.6403 8041TIP3 H280698 1.561 8.555 3.007 -0.2582 -0.7289 0.5572 8042TIP3 OH280699 0.819 11.614 11.924 0.0251 0.4446 -0.4824 8042TIP3 H180700 0.768 11.541 11.956 -0.1478 0.4789 -0.6774 8042TIP3 H280701 0.756 11.670 11.879 0.1982 0.5848 -0.5536 8043TIP3 OH280702 10.907 6.615 9.408 -0.0310 -0.1495 0.3625 8043TIP3 H180703 10.848 6.612 9.332 -0.2226 1.9037 0.3585 8043TIP3 H280704 10.994 6.623 9.369 -0.0055 -0.3678 0.3711 8044TIP3 OH280705 0.941 9.402 11.316 -0.6027 -0.0861 0.0055 8044TIP3 H180706 1.027 9.385 11.277 -1.1648 -0.9809 -0.8936 8044TIP3 H280707 0.910 9.481 11.271 -0.2392 0.2681 0.3685 8045TIP3 OH280708 2.419 8.553 9.495 0.8296 -0.5077 0.3427 8045TIP3 H180709 2.329 8.531 9.520 1.0952 -0.7603 1.1318 8045TIP3 H280710 2.441 8.491 9.426 0.6499 -0.9642 0.6864 8046TIP3 OH280711 1.540 10.717 10.199 -0.0431 0.2692 0.4860 8046TIP3 H180712 1.549 10.803 10.159 0.1694 -0.1600 -0.4212 8046TIP3 H280713 1.498 10.733 10.283 0.2593 1.2859 0.4536 8047TIP3 OH280714 3.679 9.731 10.085 -0.3652 -0.0897 -0.2293 8047TIP3 H180715 3.599 9.711 10.037 -0.1985 -1.1714 -0.0644 8047TIP3 H280716 3.748 9.683 10.039 0.1853 0.7638 -0.3179 8048TIP3 OH280717 11.081 5.344 10.892 -0.1808 0.1722 -0.3245 8048TIP3 H180718 10.994 5.314 10.867 -1.0204 2.6752 -0.7114 8048TIP3 H280719 11.125 5.266 10.927 -2.8281 -1.0082 0.6312 8049TIP3 OH280720 2.358 6.626 11.725 -0.2770 0.1286 -0.0539 8049TIP3 H180721 2.293 6.571 11.682 -0.1599 0.4734 -0.6836 8049TIP3 H280722 2.397 6.678 11.654 0.9250 -0.3185 0.2484 8050TIP3 OH280723 8.415 7.894 10.096 0.3809 0.1999 0.4983 8050TIP3 H180724 8.454 7.904 10.183 0.7869 2.2137 0.1376 8050TIP3 H280725 8.352 7.966 10.090 0.1040 -0.1328 -0.7571 8051TIP3 OH280726 0.045 11.233 10.484 -0.0847 -0.4722 -0.2652 8051TIP3 H180727 0.106 11.274 10.424 -1.2912 -1.4675 -2.3072 8051TIP3 H280728 -0.019 11.301 10.505 1.4962 0.4971 1.6835 8052TIP3 OH280729 1.381 1.409 12.530 -0.6864 0.1570 -0.0476 8052TIP3 H180730 1.286 1.422 12.530 -0.7681 -0.1170 2.0781 8052TIP3 H280731 1.404 1.394 12.622 1.2323 -1.2515 -0.6909 8053TIP3 OH280732 5.643 6.884 10.926 0.4754 0.3727 -0.1728 8053TIP3 H180733 5.654 6.790 10.935 0.1525 0.5417 2.8305 8053TIP3 H280734 5.703 6.909 10.856 3.0153 -1.6411 1.1290 8054TIP3 OH280735 10.850 6.096 9.934 0.5287 0.0565 0.5013 8054TIP3 H180736 10.784 6.092 10.003 0.9069 -0.3182 0.8552 8054TIP3 H280737 10.922 6.041 9.967 1.1534 0.7147 0.2796 8055TIP3 OH280738 4.995 8.659 10.843 0.2191 -0.2729 -0.0719 8055TIP3 H180739 5.060 8.723 10.872 2.4881 -2.4486 0.0236 8055TIP3 H280740 4.985 8.600 10.918 -1.1695 -0.5354 -0.4396 8056TIP3 OH280741 3.070 0.365 12.887 -0.5174 0.4738 -0.2456 8056TIP3 H180742 3.119 0.310 12.826 -1.3212 0.1169 -0.5918 8056TIP3 H280743 3.132 0.432 12.915 0.6856 -0.9857 0.7118 8057TIP3 OH280744 11.041 10.922 8.150 -0.6521 -0.1729 -0.0597 8057TIP3 H180745 11.046 10.876 8.233 1.0246 0.2892 0.1346 8057TIP3 H280746 11.100 10.873 8.092 0.6757 1.3377 -0.0280 8058TIP3 OH280747 2.444 2.094 8.408 0.6517 -0.4547 0.2676 8058TIP3 H180748 2.421 2.161 8.344 2.2027 0.5174 0.6697 8058TIP3 H280749 2.375 2.099 8.475 -2.2539 -2.9713 -2.2551 8059TIP3 OH280750 10.597 5.240 8.853 0.4932 0.1988 0.0968 8059TIP3 H180751 10.602 5.335 8.842 -0.1752 0.0741 -1.5384 8059TIP3 H280752 10.512 5.225 8.894 -0.2529 0.2210 -1.3613 8060TIP3 OH280753 11.121 1.070 2.865 0.2389 -0.3863 0.4781 8060TIP3 H180754 11.169 1.016 2.927 0.1895 1.0563 1.8458 8060TIP3 H280755 11.058 1.011 2.824 -0.9681 -1.0542 3.1071 8061TIP3 OH280756 10.377 9.287 4.377 -0.7392 0.2833 0.2900 8061TIP3 H180757 10.419 9.207 4.410 0.7219 0.7981 -0.2683 8061TIP3 H280758 10.435 9.358 4.405 -1.0363 0.9842 -0.8380 8062TIP3 OH280759 7.014 3.409 8.827 0.1974 0.1289 -0.2687 8062TIP3 H180760 7.062 3.444 8.752 -1.2175 0.9848 -0.8376 8062TIP3 H280761 6.935 3.463 8.831 -1.8625 -2.6033 -0.8504 8063TIP3 OH280762 9.965 3.684 0.428 0.6232 0.4516 -0.3347 8063TIP3 H180763 9.944 3.767 0.470 1.4728 0.2807 0.4415 8063TIP3 H280764 10.055 3.665 0.454 0.3349 -0.8754 -0.2381 8064TIP3 OH280765 1.506 3.416 9.524 -0.2008 -0.2087 0.3567 8064TIP3 H180766 1.447 3.422 9.599 -1.7981 -0.0949 -0.8497 8064TIP3 H280767 1.549 3.332 9.534 -1.2539 -0.7178 0.8201 8065TIP3 OH280768 2.865 7.324 10.256 0.9306 -0.3821 -0.3330 8065TIP3 H180769 2.959 7.342 10.258 0.8773 0.0039 -1.1064 8065TIP3 H280770 2.858 7.233 10.228 1.0730 -0.4390 -0.1839 8066TIP3 OH280771 2.039 5.547 12.783 -0.0546 0.1914 -0.1438 8066TIP3 H180772 2.042 5.476 12.847 -2.8901 0.3002 0.2254 8066TIP3 H280773 2.061 5.626 12.834 -0.6922 0.0619 0.3435 8067TIP3 OH280774 0.018 10.157 7.955 -0.2951 0.4720 -0.2283 8067TIP3 H180775 -0.054 10.191 8.007 -1.5304 0.5186 -1.8957 8067TIP3 H280776 0.083 10.227 7.955 -0.4236 0.6053 0.9148 8068TIP3 OH280777 11.649 0.953 10.731 0.2947 0.2641 0.1710 8068TIP3 H180778 11.637 0.887 10.800 1.0344 -0.8284 -0.6970 8068TIP3 H280779 11.562 0.966 10.695 0.2007 -0.6501 0.0273 8069TIP3 OH280780 11.199 7.150 8.495 -0.2349 -0.3337 0.1962 8069TIP3 H180781 11.174 7.144 8.402 -1.6502 0.8863 0.4503 8069TIP3 H280782 11.115 7.154 8.542 0.4585 -1.1894 1.5602 8070TIP3 OH280783 11.473 5.466 11.929 -0.3717 -0.1409 0.5757 8070TIP3 H180784 11.508 5.475 11.841 -0.6225 0.7016 0.5538 8070TIP3 H280785 11.550 5.450 11.984 0.1388 2.0097 0.5763 8071TIP3 OH280786 8.025 0.061 10.261 0.1706 -0.5857 0.3965 8071TIP3 H180787 7.975 0.104 10.330 1.9724 2.3047 0.0824 8071TIP3 H280788 8.004 0.110 10.181 0.7488 -1.6193 -0.4173 8072TIP3 OH280789 0.993 3.490 11.800 0.4360 -0.0444 0.2135 8072TIP3 H180790 1.086 3.473 11.786 0.3625 -0.9652 0.7908 8072TIP3 H280791 0.951 3.465 11.717 0.7097 0.4610 -0.0790 8073TIP3 OH280792 1.275 7.970 1.437 -0.0168 0.3183 -0.9957 8073TIP3 H180793 1.278 7.892 1.382 0.8635 0.4936 -1.2181 8073TIP3 H280794 1.269 8.043 1.375 -0.3179 0.4511 -0.8114 8074TIP3 OH280795 5.759 10.230 0.413 -0.6235 -0.2695 0.0757 8074TIP3 H180796 5.726 10.274 0.492 0.3263 -0.2274 0.4707 8074TIP3 H280797 5.850 10.258 0.407 -0.8605 0.2632 -1.4402 8075TIP3 OH280798 1.154 3.710 10.192 0.0833 -0.1733 0.1961 8075TIP3 H180799 1.193 3.776 10.248 0.4123 1.7215 -2.0895 8075TIP3 H280800 1.082 3.673 10.244 -0.8098 2.7572 1.2298 8076TIP3 OH280801 3.547 0.665 10.251 0.2423 0.0973 0.1631 8076TIP3 H180802 3.464 0.617 10.241 -0.5467 1.2706 0.7852 8076TIP3 H280803 3.521 0.750 10.287 1.9424 -0.4970 3.1284 8077TIP3 OH280804 3.057 7.077 9.618 0.5103 -0.9007 -0.2007 8077TIP3 H180805 3.094 7.094 9.704 0.5933 2.0139 -0.7372 8077TIP3 H280806 3.056 6.981 9.612 -0.1515 -1.2417 3.2520 8078TIP3 OH280807 1.970 1.224 12.057 0.3823 0.7576 0.1013 8078TIP3 H180808 1.963 1.312 12.095 1.1286 1.0227 -0.3701 8078TIP3 H280809 1.882 1.207 12.022 -0.5404 0.2557 2.4236 8079TIP3 OH280810 7.416 11.200 1.916 -0.1498 -0.2577 0.2276 8079TIP3 H180811 7.381 11.141 1.848 -0.7606 -0.0040 0.3187 8079TIP3 H280812 7.413 11.148 1.996 -2.6840 0.5463 0.7362 8080TIP3 OH280813 3.526 1.118 2.120 0.3044 0.6305 0.0068 8080TIP3 H180814 3.492 1.029 2.115 -3.8559 1.9964 0.4363 8080TIP3 H280815 3.487 1.163 2.045 1.0786 2.4824 0.6656 8081TIP3 OH280816 11.009 8.932 11.730 0.2138 0.0639 0.3157 8081TIP3 H180817 10.978 8.934 11.820 0.1939 0.1845 0.3058 8081TIP3 H280818 11.103 8.953 11.737 -0.2022 2.2535 0.1146 8082TIP3 OH280819 10.054 7.144 10.416 -0.4907 -0.2767 -0.5968 8082TIP3 H180820 10.106 7.221 10.391 -0.9061 -0.5032 -2.2219 8082TIP3 H280821 9.966 7.162 10.383 -1.1277 -0.5481 0.8654 8083TIP3 OH280822 8.459 6.614 9.083 -0.0846 0.6158 -0.1529 8083TIP3 H180823 8.370 6.644 9.063 -0.2275 -0.1220 -0.6416 8083TIP3 H280824 8.516 6.687 9.057 -0.3641 0.2142 -1.9946 8084TIP3 OH280825 8.386 11.404 0.684 0.1055 -0.0137 0.3847 8084TIP3 H180826 8.333 11.332 0.651 1.5724 -1.2624 0.6445 8084TIP3 H280827 8.449 11.421 0.614 -1.0543 1.9883 -0.2572 8085TIP3 OH280828 5.959 3.294 1.211 0.0342 0.1272 -0.2742 8085TIP3 H180829 5.967 3.257 1.123 -0.8331 -1.5895 0.3140 8085TIP3 H280830 6.032 3.255 1.260 -0.0534 0.2984 -0.0052 8086TIP3 OH280831 0.686 8.466 12.170 0.1875 -0.4773 -0.2530 8086TIP3 H180832 0.638 8.539 12.211 0.9374 -0.3480 0.4100 8086TIP3 H280833 0.717 8.413 12.243 -1.7169 -2.3968 -0.7354 8087TIP3 OH280834 11.238 5.120 3.281 0.5187 -0.1560 0.1331 8087TIP3 H180835 11.167 5.147 3.222 -1.4340 -3.1553 0.8685 8087TIP3 H280836 11.282 5.049 3.234 1.4457 0.0363 0.7068 8088TIP3 OH280837 5.513 3.571 9.044 -0.0585 -0.0267 0.9312 8088TIP3 H180838 5.468 3.656 9.043 -0.0967 -0.0301 1.8528 8088TIP3 H280839 5.597 3.588 9.084 -0.3815 -0.5726 1.8651 8089TIP3 OH280840 3.679 3.025 11.152 0.0996 0.4740 -0.3470 8089TIP3 H180841 3.635 2.974 11.083 -0.9213 1.5108 -0.4978 8089TIP3 H280842 3.769 3.035 11.122 0.6714 -2.1259 0.1873 8090TIP3 OH280843 8.935 2.993 0.112 0.5599 -0.0811 0.4261 8090TIP3 H180844 8.865 2.930 0.096 -0.1675 0.9538 -0.6085 8090TIP3 H280845 8.919 3.063 0.049 2.2784 0.3940 0.4658 8091TIP3 OH280846 3.467 9.571 10.274 0.2040 0.4679 0.2353 8091TIP3 H180847 3.490 9.592 10.184 -0.2263 0.2362 0.0697 8091TIP3 H280848 3.453 9.477 10.275 -0.3555 0.5478 0.4117 8092TIP3 OH280849 3.736 1.282 9.442 -0.2782 0.2711 0.3795 8092TIP3 H180850 3.784 1.211 9.484 0.9183 0.6270 -0.3278 8092TIP3 H280851 3.733 1.257 9.349 -3.2694 -0.7330 0.6310 8093TIP3 OH280852 2.105 0.289 8.747 0.3893 -0.1306 -0.4703 8093TIP3 H180853 2.196 0.271 8.773 0.5729 0.0814 -0.9463 8093TIP3 H280854 2.091 0.380 8.773 -0.2736 -0.6696 1.2022 8094TIP3 OH280855 8.402 9.522 13.132 -0.4826 0.3725 0.1940 8094TIP3 H180856 8.361 9.445 13.172 1.1742 -1.4939 -1.4644 8094TIP3 H280857 8.352 9.536 13.052 0.0210 0.1700 -0.1629 8095TIP3 OH280858 6.719 4.032 13.532 0.3144 -0.3114 -0.3251 8095TIP3 H180859 6.778 4.105 13.511 0.4645 -1.0672 -2.9295 8095TIP3 H280860 6.750 3.960 13.477 -0.4211 -2.0936 1.4556 8096TIP3 OH280861 1.403 11.412 12.385 -0.2644 -0.0154 0.1676 8096TIP3 H180862 1.456 11.492 12.380 0.9550 -0.6925 1.6227 8096TIP3 H280863 1.316 11.444 12.410 -0.2397 0.9874 -0.9102 8097TIP3 OH280864 9.072 2.495 10.836 -0.1499 0.1863 0.0796 8097TIP3 H180865 9.083 2.563 10.902 1.1967 -0.1765 0.2448 8097TIP3 H280866 8.992 2.521 10.788 0.6567 2.2136 -0.2728 8098TIP3 OH280867 1.742 5.967 10.073 0.0826 -0.0608 0.3629 8098TIP3 H180868 1.674 5.925 10.020 -0.6287 0.6735 0.6708 8098TIP3 H280869 1.710 5.959 10.163 0.9136 -0.6236 0.6248 8099TIP3 OH280870 1.910 2.583 9.258 -0.0615 -0.1626 -0.4163 8099TIP3 H180871 1.861 2.519 9.310 -0.2224 -0.5996 -1.0816 8099TIP3 H280872 2.002 2.556 9.266 0.0849 0.6146 0.7742 8100TIP3 OH280873 1.929 3.146 11.648 0.3629 0.1286 -0.4423 8100TIP3 H180874 1.971 3.060 11.637 -0.9191 -0.7787 1.1950 8100TIP3 H280875 1.841 3.125 11.678 0.4511 2.0289 1.3793 8101TIP3 OH280876 2.989 6.352 9.528 0.0927 0.4308 -0.0233 8101TIP3 H180877 2.964 6.267 9.565 1.2170 0.1072 0.0295 8101TIP3 H280878 2.976 6.343 9.434 1.1079 -0.1363 -0.1221 8102TIP3 OH280879 10.176 1.954 9.119 0.4999 0.7235 0.2535 8102TIP3 H180880 10.140 1.938 9.207 -1.0741 1.0958 -0.2828 8102TIP3 H280881 10.195 2.047 9.118 1.9448 0.4533 0.6739 8103TIP3 OH280882 1.544 4.669 10.659 0.1438 0.6643 0.2843 8103TIP3 H180883 1.594 4.588 10.673 -0.1237 0.4840 0.1974 8103TIP3 H280884 1.539 4.708 10.746 0.1548 0.5175 0.3523 8104TIP3 OH280885 0.784 5.919 0.764 0.8190 -0.2272 -0.1593 8104TIP3 H180886 0.758 5.863 0.690 2.0831 -0.6198 -0.3174 8104TIP3 H280887 0.708 5.977 0.777 -0.9743 -2.6165 0.6961 8105TIP3 OH280888 5.906 9.826 8.703 0.2531 0.4341 0.3437 8105TIP3 H180889 5.889 9.762 8.633 2.2465 0.2501 -0.0363 8105TIP3 H280890 5.822 9.836 8.747 -0.3124 -1.9150 -0.0421 8106TIP3 OH280891 2.838 6.748 9.823 -0.0321 0.4681 0.0557 8106TIP3 H180892 2.930 6.765 9.803 -0.1541 0.6433 -0.3693 8106TIP3 H280893 2.804 6.706 9.744 0.9970 -4.8053 2.0579 8107TIP3 OH280894 11.425 0.087 8.602 -0.4398 0.2156 0.2257 8107TIP3 H180895 11.420 0.042 8.687 -1.8192 -0.3927 -0.1537 8107TIP3 H280896 11.368 0.163 8.611 -0.0995 0.4983 0.0332 8108TIP3 OH280897 9.260 1.532 10.742 0.0343 -0.1502 0.3153 8108TIP3 H180898 9.292 1.480 10.816 1.3753 1.0302 0.6026 8108TIP3 H280899 9.333 1.533 10.680 0.0935 1.4609 0.3693 8109TIP3 OH280900 0.944 4.296 11.474 0.3368 0.0638 -0.3210 8109TIP3 H180901 0.860 4.333 11.503 -0.5816 -0.2869 -2.3344 8109TIP3 H280902 0.937 4.295 11.378 1.7662 -2.0098 -0.4556 8110TIP3 OH280903 3.935 11.201 11.181 0.7509 0.1307 0.0178 8110TIP3 H180904 3.896 11.176 11.097 -0.4642 -0.3150 0.6692 8110TIP3 H280905 3.946 11.295 11.176 2.9383 -0.1484 -1.5164 8111TIP3 OH280906 5.586 10.822 13.408 -0.3565 0.1665 0.2851 8111TIP3 H180907 5.606 10.729 13.417 0.6446 0.4848 1.6407 8111TIP3 H280908 5.638 10.865 13.476 0.2410 1.8651 -1.1561 8112TIP3 OH280909 0.891 7.644 10.084 -0.1810 -0.1129 -0.6920 8112TIP3 H180910 0.919 7.731 10.112 0.7795 -0.9978 1.2906 8112TIP3 H280911 0.825 7.661 10.016 0.2853 2.1278 -0.6690 8113TIP3 OH280912 1.904 8.158 1.814 -0.5523 0.1639 0.6947 8113TIP3 H180913 1.880 8.195 1.898 -0.7024 0.7677 0.3924 8113TIP3 H280914 1.842 8.087 1.799 1.3403 -2.0336 2.5023 8114TIP3 OH280915 2.530 4.307 11.184 -0.0418 0.0556 0.1814 8114TIP3 H180916 2.447 4.354 11.180 -0.6192 -0.7080 2.0125 8114TIP3 H280917 2.595 4.375 11.203 -1.0167 0.1564 3.9303 8115TIP3 OH280918 10.574 3.137 4.352 -0.1969 -0.4069 -0.3487 8115TIP3 H180919 10.593 3.045 4.368 1.6239 0.3236 2.3605 8115TIP3 H280920 10.629 3.160 4.278 0.6622 -1.0954 0.0638 8116TIP3 OH280921 6.366 9.597 11.894 -0.3888 -0.0032 -0.0711 8116TIP3 H180922 6.441 9.626 11.947 -1.2073 1.1277 0.5261 8116TIP3 H280923 6.312 9.547 11.955 -0.7165 0.2238 -0.1740 8117TIP3 OH280924 10.994 0.019 1.016 -0.2196 0.2762 0.5361 8117TIP3 H180925 11.030 0.095 0.971 1.1288 -0.5236 0.2095 8117TIP3 H280926 11.054 0.004 1.089 0.2332 -1.1722 -0.1031 8118TIP3 OH280927 5.197 2.245 9.930 -0.3114 0.5319 0.3684 8118TIP3 H180928 5.267 2.181 9.941 0.7925 1.8870 1.6690 8118TIP3 H280929 5.220 2.293 9.851 -1.6668 -1.2328 -1.1827 8119TIP3 OH280930 0.495 10.619 12.251 0.0170 0.0810 -0.4487 8119TIP3 H180931 0.476 10.712 12.237 0.4780 0.3872 0.7894 8119TIP3 H280932 0.519 10.614 12.344 -1.3993 -1.5179 -0.1212 8120TIP3 OH280933 2.321 2.683 10.186 0.7826 0.2547 -0.3265 8120TIP3 H180934 2.360 2.597 10.197 2.1982 1.1229 2.1449 8120TIP3 H280935 2.255 2.689 10.256 -0.4434 0.6176 -1.4683 8121TIP3 OH280936 0.359 0.161 8.780 -0.4237 -0.4058 -0.0403 8121TIP3 H180937 0.406 0.144 8.698 -1.2305 1.9561 -1.0879 8121TIP3 H280938 0.423 0.144 8.849 0.6386 -1.3208 -1.1990 8122TIP3 OH280939 6.421 1.638 10.789 -0.0799 -0.4330 -0.6062 8122TIP3 H180940 6.438 1.613 10.698 -0.3395 0.4712 -0.9133 8122TIP3 H280941 6.368 1.566 10.824 2.5163 -2.3027 -0.2345 8123TIP3 OH280942 2.027 9.716 11.226 -0.1255 -0.3724 0.2800 8123TIP3 H180943 2.070 9.761 11.153 -1.8869 1.4620 0.2539 8123TIP3 H280944 1.992 9.787 11.280 1.0233 -1.6882 2.8978 8124TIP3 OH280945 0.049 2.722 9.365 -0.0276 -0.3537 0.2337 8124TIP3 H180946 -0.026 2.779 9.382 -0.4212 -0.8660 0.2099 8124TIP3 H280947 0.090 2.710 9.451 0.2044 0.1648 0.2000 8125TIP3 OH280948 4.057 0.879 9.461 0.4454 -0.2031 -0.2546 8125TIP3 H180949 3.988 0.944 9.474 -0.6225 -1.8252 3.3320 8125TIP3 H280950 4.012 0.795 9.463 2.2990 -1.2351 0.1658 8126TIP3 OH280951 10.225 10.849 4.613 0.0723 -0.2892 -0.9236 8126TIP3 H180952 10.238 10.826 4.521 -1.9080 1.0675 -1.5911 8126TIP3 H280953 10.270 10.933 4.623 3.0347 -1.8432 0.2589 8127TIP3 OH280954 9.456 7.731 1.287 0.1786 -0.0036 0.2648 8127TIP3 H180955 9.437 7.663 1.352 0.9392 -1.6925 -1.1944 8127TIP3 H280956 9.525 7.693 1.232 1.5104 2.4354 0.0996 8128TIP3 OH280957 0.342 2.900 9.719 -0.1286 -0.0827 0.2790 8128TIP3 H180958 0.428 2.860 9.704 -0.2685 -0.0664 -0.6633 8128TIP3 H280959 0.334 2.905 9.814 1.8487 1.8999 0.4581 8129TIP3 OH280960 4.204 9.385 11.057 -0.1731 -0.4237 0.2588 8129TIP3 H180961 4.272 9.320 11.038 -0.4074 -1.3986 2.4398 8129TIP3 H280962 4.203 9.442 10.980 1.8584 -1.4463 -0.6007 8130TIP3 OH280963 3.273 10.419 13.376 0.1482 -0.0603 0.0388 8130TIP3 H180964 3.357 10.397 13.416 0.2953 -1.3126 -0.9196 8130TIP3 H280965 3.219 10.449 13.449 0.9277 -0.7292 0.9102 8131TIP3 OH280966 10.541 8.596 8.514 -0.5129 0.1827 -0.3086 8131TIP3 H180967 10.601 8.659 8.553 -1.2609 -0.3710 1.8754 8131TIP3 H280968 10.593 8.516 8.503 -0.6818 -0.1317 1.0681 8132TIP3 OH280969 1.857 11.498 8.851 0.3232 -0.0877 0.1412 8132TIP3 H180970 1.823 11.419 8.809 1.0589 -1.0879 1.3424 8132TIP3 H280971 1.785 11.560 8.848 -0.5674 -1.1047 -0.0668 8133TIP3 OH280972 2.499 0.435 13.539 -0.1533 0.4708 0.8713 8133TIP3 H180973 2.481 0.344 13.515 -0.6202 0.5888 0.7538 8133TIP3 H280974 2.500 0.434 13.635 -1.0371 0.4974 0.8878 8134TIP3 OH280975 3.684 4.070 9.678 -0.4278 -0.2603 0.3039 8134TIP3 H180976 3.676 3.995 9.738 -1.5902 -0.2579 0.1677 8134TIP3 H280977 3.734 4.036 9.604 -1.7110 -1.1904 -0.1798 8135TIP3 OH280978 2.753 7.169 8.656 0.4353 -0.4059 -0.5822 8135TIP3 H180979 2.802 7.161 8.574 0.2545 1.7755 -0.9595 8135TIP3 H280980 2.812 7.214 8.716 -0.1436 -0.2000 -0.1538 8136TIP3 OH280981 11.137 3.753 10.657 -0.4484 -0.0496 -0.0407 8136TIP3 H180982 11.080 3.708 10.719 0.2726 -0.6937 0.1726 8136TIP3 H280983 11.161 3.834 10.701 -1.0800 0.1565 -0.0722 8137TIP3 OH280984 5.135 8.049 11.089 0.0233 -0.4125 0.0736 8137TIP3 H180985 5.128 8.145 11.093 -2.2355 -0.1093 -4.5513 8137TIP3 H280986 5.103 8.020 11.174 0.2741 2.9037 1.4737 8138TIP3 OH280987 2.817 6.025 9.414 0.3009 0.0684 0.2370 8138TIP3 H180988 2.827 5.933 9.391 -0.0009 0.2537 -0.6879 8138TIP3 H280989 2.803 6.069 9.330 0.1193 0.9110 0.6989 8139TIP3 OH280990 2.734 10.457 8.688 0.1358 0.1502 -0.3531 8139TIP3 H180991 2.765 10.492 8.604 0.2729 0.5460 -0.1410 8139TIP3 H280992 2.736 10.362 8.677 -3.0714 0.1434 -1.9821 8140TIP3 OH280993 9.905 3.520 11.994 0.2993 0.5198 0.5488 8140TIP3 H180994 9.879 3.431 11.971 -0.6116 0.3756 1.9659 8140TIP3 H280995 9.898 3.570 11.913 -1.4581 -0.2110 0.2096 8141TIP3 OH280996 10.159 1.959 1.049 0.1980 -0.3793 0.3038 8141TIP3 H180997 10.110 1.915 0.979 -1.6170 0.6080 0.8970 8141TIP3 H280998 10.155 2.052 1.026 -1.4449 0.0986 2.2926 8142TIP3 OH280999 2.760 9.975 13.203 0.3145 0.1031 0.5555 8142TIP3 H181000 2.753 10.065 13.234 1.8013 0.5183 -0.2332 8142TIP3 H281001 2.796 9.983 13.114 0.4601 -1.2675 0.4691 8143TIP3 OH281002 10.299 1.328 9.278 0.0705 -0.4480 -0.0757 8143TIP3 H181003 10.390 1.353 9.261 -0.2132 3.1177 2.5678 8143TIP3 H281004 10.303 1.271 9.355 0.0706 -0.2412 0.0778 8144TIP3 OH281005 9.134 4.706 3.501 -0.1505 0.3204 -1.2910 8144TIP3 H181006 9.198 4.661 3.445 -0.9828 1.0471 -2.9038 8144TIP3 H281007 9.050 4.669 3.475 -0.6265 1.1693 -0.9961 8145TIP3 OH281008 1.729 9.423 9.085 0.1051 -0.0074 0.2385 8145TIP3 H181009 1.643 9.405 9.046 1.1073 -3.3675 -0.8180 8145TIP3 H281010 1.771 9.483 9.023 -0.9992 0.6468 0.0947 8146TIP3 OH281011 10.246 6.902 10.402 -0.6310 0.1984 0.5184 8146TIP3 H181012 10.195 6.980 10.426 -4.3132 -1.2687 -1.5975 8146TIP3 H281013 10.203 6.831 10.449 -1.5389 -1.2950 -2.3682 8147TIP3 OH281014 7.584 3.705 0.660 0.4305 0.3104 -0.9151 8147TIP3 H181015 7.554 3.626 0.704 0.4642 -0.1250 -1.6513 8147TIP3 H281016 7.642 3.747 0.724 -0.2569 0.1881 -0.2001 8148TIP3 OH281017 1.442 10.827 0.594 0.1626 0.3439 0.1421 8148TIP3 H181018 1.443 10.887 0.520 4.3646 2.1494 1.3871 8148TIP3 H281019 1.447 10.740 0.554 2.0501 1.2438 -1.7508 8149TIP3 OH281020 3.227 9.324 9.707 0.5469 0.9447 -0.3120 8149TIP3 H181021 3.175 9.244 9.696 1.2179 0.7167 -2.3942 8149TIP3 H281022 3.279 9.308 9.785 -1.6985 0.7596 1.2334 8150TIP3 OH281023 2.174 11.221 2.437 0.5160 -0.0313 0.1317 8150TIP3 H181024 2.232 11.175 2.497 2.0479 0.2798 -1.0600 8150TIP3 H281025 2.099 11.246 2.491 0.7711 -1.7444 1.3700 8151TIP3 OH281026 9.019 9.184 3.053 -0.4481 -0.4374 0.7074 8151TIP3 H181027 9.102 9.142 3.032 -0.4379 -0.4155 0.7037 8151TIP3 H281028 8.957 9.112 3.064 -0.4219 -0.4551 0.7425 8152TIP3 OH281029 9.826 9.162 12.637 -0.0309 -0.4270 -0.2604 8152TIP3 H181030 9.745 9.117 12.663 -1.1347 1.8718 0.5908 8152TIP3 H281031 9.800 9.219 12.564 0.0865 2.1857 1.5668 8153TIP3 OH281032 6.367 10.766 2.876 0.2168 0.5910 0.4368 8153TIP3 H181033 6.387 10.787 2.784 -1.1977 0.1053 -0.0055 8153TIP3 H281034 6.315 10.840 2.907 -0.8305 -0.0733 0.2881 8154TIP3 OH281035 3.404 7.832 10.965 0.1843 0.0557 -0.1084 8154TIP3 H181036 3.369 7.860 10.880 -2.0303 -0.5082 0.5668 8154TIP3 H281037 3.464 7.761 10.943 0.2572 0.4389 -1.2545 8155TIP3 OH281038 7.243 7.702 10.260 0.1325 0.7592 -0.2762 8155TIP3 H181039 7.314 7.639 10.269 -0.6164 -0.3752 -1.7297 8155TIP3 H281040 7.251 7.736 10.172 -1.1629 0.5174 -0.5205 8156TIP3 OH281041 10.281 3.663 9.006 0.0598 0.7460 -0.3302 8156TIP3 H181042 10.243 3.722 8.940 -0.0634 0.8253 -0.1898 8156TIP3 H281043 10.206 3.629 9.054 0.0382 -0.4662 -1.1830 8157TIP3 OH281044 8.550 9.575 1.604 -0.0310 -0.0367 0.4129 8157TIP3 H181045 8.488 9.647 1.596 1.4051 1.3758 1.3735 8157TIP3 H281046 8.552 9.536 1.516 -2.2674 -0.1969 0.3699 8158TIP3 OH281047 5.624 11.011 10.684 -0.6193 -0.0514 -0.0818 8158TIP3 H181048 5.564 10.955 10.735 -0.4512 1.8122 2.3667 8158TIP3 H281049 5.649 10.957 10.610 -1.1778 -2.9002 1.6208 8159TIP3 OH281050 0.232 6.106 2.006 -0.2506 0.2438 0.2945 8159TIP3 H181051 0.150 6.115 1.958 -0.4050 0.2939 0.5667 8159TIP3 H281052 0.296 6.079 1.940 -0.8383 -1.4239 0.3689 8160TIP3 OH281053 2.534 0.819 8.484 -0.0684 -0.7226 0.4075 8160TIP3 H181054 2.581 0.897 8.455 0.7864 -0.9972 0.9922 8160TIP3 H281055 2.450 0.852 8.516 0.7205 0.1323 1.7191 8161TIP3 OH281056 11.325 7.043 9.764 0.2673 0.6829 -0.8880 8161TIP3 H181057 11.316 7.037 9.859 1.0168 2.0453 -0.7076 8161TIP3 H281058 11.403 6.990 9.744 -1.0173 -1.2463 -1.0177 8162TIP3 OH281059 10.684 2.404 11.724 -0.0091 -0.0094 0.1391 8162TIP3 H181060 10.653 2.343 11.658 -0.7897 -0.8619 1.2532 8162TIP3 H281061 10.608 2.419 11.781 0.9079 -0.1241 1.4467 8163TIP3 OH281062 9.319 7.332 0.302 0.1010 -0.3429 0.0978 8163TIP3 H181063 9.257 7.389 0.348 -0.1183 0.1616 -0.7881 8163TIP3 H281064 9.270 7.253 0.282 -0.7311 0.6047 -1.8328 8164TIP3 OH281065 7.759 8.383 13.234 -0.0854 0.5242 -0.0564 8164TIP3 H181066 7.716 8.457 13.193 0.8523 1.4498 0.5695 8164TIP3 H281067 7.688 8.335 13.277 -0.5431 1.9948 0.9348 8165TIP3 OH281068 3.558 1.347 11.916 -0.2925 -0.2624 0.5490 8165TIP3 H181069 3.533 1.340 11.823 1.0328 0.3134 0.1301 8165TIP3 H281070 3.493 1.295 11.962 -2.5402 1.4982 -0.4277 8166TIP3 OH281071 4.122 2.252 9.406 0.7166 -0.5139 0.0102 8166TIP3 H181072 4.037 2.221 9.435 1.1219 -0.1132 1.7995 8166TIP3 H281073 4.104 2.307 9.330 -0.5254 -1.0125 -0.0681 8167TIP3 OH281074 10.389 3.664 13.072 -0.5094 -0.2498 0.5396 8167TIP3 H181075 10.324 3.664 13.142 -1.0463 3.1838 0.1870 8167TIP3 H281076 10.360 3.732 13.011 2.4027 0.1025 -0.6162 8168TIP3 OH281077 6.627 1.893 13.124 0.0827 0.1506 -0.0517 8168TIP3 H181078 6.539 1.915 13.155 -0.1282 -0.7356 0.0130 8168TIP3 H281079 6.612 1.833 13.051 0.6363 -0.9733 0.7208 8169TIP3 OH281080 9.589 9.967 10.338 -0.1915 0.0647 0.8614 8169TIP3 H181081 9.601 9.932 10.427 -0.5610 -0.2125 0.8032 8169TIP3 H281082 9.650 9.917 10.284 -0.4911 -0.2790 0.8347 8170TIP3 OH281083 2.493 2.307 13.031 -0.0329 -0.1724 0.5533 8170TIP3 H181084 2.522 2.395 13.058 -1.2367 0.0725 1.1458 8170TIP3 H281085 2.440 2.276 13.105 0.1693 -1.3005 0.2388 8171TIP3 OH281086 0.650 7.188 9.302 -0.6694 0.1723 0.4316 8171TIP3 H181087 0.735 7.210 9.339 -0.4106 1.5520 -0.9064 8171TIP3 H281088 0.596 7.265 9.317 -0.9309 0.2746 -0.8952 8172TIP3 OH281089 7.481 6.471 1.181 0.5076 -0.0790 0.5611 8172TIP3 H181090 7.482 6.381 1.149 2.1202 0.4307 -0.9982 8172TIP3 H281091 7.566 6.483 1.222 0.1675 0.6410 1.0703 8173TIP3 OH281092 3.266 2.504 2.743 -0.2197 0.5014 -0.3541 8173TIP3 H181093 3.324 2.573 2.777 -0.7859 1.1220 -0.6197 8173TIP3 H281094 3.310 2.423 2.766 0.1240 0.9352 0.5974 8174TIP3 OH281095 11.300 6.529 1.467 -0.1980 -0.8459 -0.4913 8174TIP3 H181096 11.339 6.482 1.541 0.2050 0.1838 -0.0352 8174TIP3 H281097 11.232 6.470 1.434 -0.7793 -1.0928 1.0652 8175TIP3 OH281098 10.217 1.726 10.673 0.4349 -0.4206 -0.7234 8175TIP3 H181099 10.203 1.724 10.578 2.3427 0.9633 -1.0904 8175TIP3 H281100 10.266 1.807 10.688 0.6856 -0.9178 1.3665 8176TIP3 OH281101 11.562 6.430 13.002 0.1874 -0.2576 0.2316 8176TIP3 H181102 11.483 6.475 12.971 -0.0577 -1.1410 -0.4720 8176TIP3 H281103 11.539 6.337 12.998 0.4815 -0.4556 2.1965 8177TIP3 OH281104 7.932 2.702 9.817 -0.1129 -0.1517 -0.3985 8177TIP3 H181105 7.948 2.640 9.888 0.1105 0.5265 0.1452 8177TIP3 H281106 7.879 2.771 9.856 -0.9143 -0.3099 -1.1664 8178TIP3 OH281107 5.787 2.300 2.299 -0.6024 -0.2575 -0.1790 8178TIP3 H181108 5.760 2.225 2.246 0.4104 -0.5600 -0.3078 8178TIP3 H281109 5.842 2.352 2.240 -0.7926 0.2649 0.0964 8179TIP3 OH281110 7.932 2.726 9.075 -0.3483 -0.2217 -0.3477 8179TIP3 H181111 7.931 2.640 9.116 1.4039 0.2969 0.9104 8179TIP3 H281112 7.981 2.713 8.993 2.7602 0.0726 1.3118 8180TIP3 OH281113 4.594 3.064 13.261 -0.0517 0.3599 0.0329 8180TIP3 H181114 4.534 3.137 13.277 -0.2364 0.4761 -1.1167 8180TIP3 H281115 4.538 2.988 13.247 0.1424 -0.0256 1.2437 8181TIP3 OH281116 9.357 8.419 8.646 -0.5847 -0.1720 0.1410 8181TIP3 H181117 9.373 8.331 8.680 1.1456 0.6372 1.5774 8181TIP3 H281118 9.419 8.428 8.574 -0.3875 0.0542 0.3379 8182TIP3 OH281119 9.221 10.187 12.225 -0.0182 0.1906 -1.0358 8182TIP3 H181120 9.261 10.261 12.179 0.1692 0.2330 -0.8084 8182TIP3 H281121 9.295 10.139 12.262 -0.2195 1.7000 1.6245 8183TIP3 OH281122 9.754 2.174 11.793 -0.0233 0.5241 -0.4482 8183TIP3 H181123 9.759 2.234 11.868 -0.8327 0.5234 -0.3795 8183TIP3 H281124 9.800 2.095 11.821 0.4201 0.8407 -0.2730 8184TIP3 OH281125 7.593 7.681 9.550 0.1662 0.0205 0.1896 8184TIP3 H181126 7.538 7.650 9.622 -0.0466 2.0166 0.9384 8184TIP3 H281127 7.567 7.627 9.476 -1.4780 -0.3504 0.9797 8185TIP3 OH281128 11.148 2.548 12.872 0.2954 -0.0689 -0.2129 8185TIP3 H181129 11.097 2.623 12.903 1.6830 2.0981 -2.7803 8185TIP3 H281130 11.231 2.586 12.843 0.5718 -2.3985 -2.8376 8186TIP3 OH281131 5.531 4.257 10.506 -0.2927 -0.1807 0.4882 8186TIP3 H181132 5.591 4.293 10.440 -1.7396 0.1611 -0.7061 8186TIP3 H281133 5.577 4.267 10.589 0.2462 2.5165 -0.0474 8187TIP3 OH281134 0.566 11.635 11.031 -0.2635 0.3160 0.1877 8187TIP3 H181135 0.560 11.552 10.985 -0.1154 0.9478 -1.0207 8187TIP3 H281136 0.655 11.666 11.013 -0.5463 1.0555 0.0372 8188TIP3 OH281137 7.697 1.939 12.352 0.0800 0.0280 -0.6820 8188TIP3 H181138 7.750 2.019 12.355 0.7018 -0.3984 0.3088 8188TIP3 H281139 7.652 1.943 12.268 0.1534 1.3890 -0.6722 8189TIP3 OH281140 1.573 11.211 10.581 -0.1642 -0.0903 -0.2489 8189TIP3 H181141 1.563 11.192 10.487 0.5114 -0.7781 -0.1931 8189TIP3 H281142 1.626 11.291 10.583 0.8531 -0.7300 -0.4640 8190TIP3 OH281143 8.048 9.461 13.566 0.7413 0.4156 -0.3876 8190TIP3 H181144 8.067 9.475 13.659 -1.5218 -2.5520 0.6673 8190TIP3 H281145 8.129 9.486 13.522 2.4176 0.5964 2.4998 8191TIP3 OH281146 1.092 2.959 10.339 0.5927 0.0878 -0.4163 8191TIP3 H181147 1.150 2.976 10.413 1.8216 0.8014 -1.4964 8191TIP3 H281148 1.004 2.969 10.375 0.9980 -2.7750 1.6943 8192TIP3 OH281149 9.065 9.445 1.391 -0.0737 0.3609 -0.3484 8192TIP3 H181150 9.059 9.352 1.367 -0.0752 0.4122 -0.5406 8192TIP3 H281151 8.989 9.485 1.350 -0.7978 0.2163 0.8034 8193TIP3 OH281152 6.816 7.173 10.659 0.0458 0.0262 -0.1238 8193TIP3 H181153 6.801 7.267 10.661 1.4068 0.2539 0.5624 8193TIP3 H281154 6.869 7.155 10.737 1.5204 -0.9794 -1.2957 8194TIP3 OH281155 2.855 3.001 10.175 0.1694 0.1126 0.5142 8194TIP3 H181156 2.852 3.080 10.228 -2.2506 0.2694 0.2245 8194TIP3 H281157 2.766 2.966 10.177 -0.1710 0.2500 -3.6151 8195TIP3 OH281158 2.517 10.688 9.644 -0.0129 0.0944 0.2004 8195TIP3 H181159 2.495 10.769 9.690 0.8370 0.4635 -0.0201 8195TIP3 H281160 2.479 10.698 9.557 2.2138 1.3959 -0.7038 8196TIP3 OH281161 5.301 8.783 10.023 0.4630 -0.2880 0.2528 8196TIP3 H181162 5.246 8.753 9.951 0.3951 0.8156 -0.1879 8196TIP3 H281163 5.389 8.754 10.000 0.4289 -0.0035 -0.2558 8197TIP3 OH281164 9.463 1.668 9.877 -0.3036 -0.0096 0.0571 8197TIP3 H181165 9.528 1.629 9.935 -2.0127 -2.1001 0.6815 8197TIP3 H281166 9.386 1.611 9.884 -1.6382 1.3863 -1.9539 8198TIP3 OH281167 10.679 11.401 10.988 -0.4877 -0.5723 -0.1151 8198TIP3 H181168 10.755 11.374 10.936 -1.9307 -1.2403 -1.9806 8198TIP3 H281169 10.686 11.350 11.069 0.2246 -1.8012 -0.9173 8199TIP3 OH281170 3.149 1.705 9.345 -0.7085 -0.8727 -0.1788 8199TIP3 H181171 3.189 1.770 9.403 -0.1238 -0.9553 -0.4789 8199TIP3 H281172 3.150 1.746 9.259 -0.6651 -1.1349 -0.3050 8200TIP3 OH281173 8.749 2.470 10.441 0.0091 0.8454 -0.1894 8200TIP3 H181174 8.762 2.470 10.346 0.2571 0.7538 -0.1550 8200TIP3 H281175 8.658 2.442 10.452 0.2116 0.1116 -0.3675 8201TIP3 OH281176 2.913 1.665 8.595 -0.3852 0.5259 0.0981 8201TIP3 H181177 2.902 1.676 8.500 -1.7904 -0.1056 0.1667 8201TIP3 H281178 2.995 1.616 8.604 -0.8576 -0.4882 -0.8697 8202TIP3 OH281179 6.036 3.663 10.955 -0.2066 -0.1737 0.4828 8202TIP3 H181180 6.052 3.740 11.009 0.8937 -0.2379 0.2715 8202TIP3 H281181 6.089 3.677 10.877 1.5573 -1.9788 1.2545 8203TIP3 OH281182 7.110 7.635 9.902 -0.5691 0.4513 0.2996 8203TIP3 H181183 7.049 7.561 9.896 0.8860 -0.6902 -1.0078 8203TIP3 H281184 7.192 7.596 9.931 0.5668 1.3050 -1.6095 8204TIP3 OH281185 6.362 8.649 11.582 -0.3021 -0.3882 -0.0690 8204TIP3 H181186 6.417 8.593 11.637 1.9533 1.2892 -0.5052 8204TIP3 H281187 6.337 8.721 11.639 0.1538 0.1901 -0.5881 8205TIP3 OH281188 5.283 8.446 0.141 0.0413 -0.0522 0.3422 8205TIP3 H181189 5.279 8.510 0.071 -0.4929 -0.0903 0.3348 8205TIP3 H281190 5.207 8.389 0.126 0.5506 -0.7298 0.3028 8206TIP3 OH281191 8.011 11.270 10.996 -0.6348 0.3024 0.0043 8206TIP3 H181192 7.994 11.249 10.904 0.3269 -1.0084 0.0938 8206TIP3 H281193 8.071 11.201 11.026 -2.1229 -0.1968 2.0409 8207TIP3 OH281194 8.630 4.136 11.025 -0.5814 0.0225 -0.3116 8207TIP3 H181195 8.634 4.132 10.930 -0.6180 -0.8614 -0.2801 8207TIP3 H281196 8.717 4.108 11.055 -1.0949 -1.3962 -0.0602 8208TIP3 OH281197 0.818 2.157 3.222 0.3415 0.0599 -0.1986 8208TIP3 H181198 0.797 2.195 3.136 -1.0036 0.2133 0.1678 8208TIP3 H281199 0.893 2.208 3.253 0.3518 0.5193 -0.9539 8209TIP3 OH281200 6.642 7.423 0.546 0.2535 0.2959 0.4171 8209TIP3 H181201 6.552 7.409 0.574 1.2539 -1.0269 3.3552 8209TIP3 H281202 6.634 7.460 0.458 -3.1352 0.8315 0.8084 8210TIP3 OH281203 0.979 1.263 9.935 -0.5174 0.2590 0.7979 8210TIP3 H181204 1.072 1.271 9.916 -0.6331 0.0835 0.1352 8210TIP3 H281205 0.962 1.328 10.003 0.0188 0.5247 0.6743 8211TIP3 OH281206 8.314 1.013 0.667 -0.5060 0.2766 -0.5198 8211TIP3 H181207 8.331 1.044 0.757 -1.0032 1.4851 -0.8207 8211TIP3 H281208 8.220 1.028 0.654 -0.3519 0.5064 -1.3874 8212TIP3 OH281209 1.008 8.045 12.162 0.1496 -1.2553 -0.7382 8212TIP3 H181210 1.084 8.050 12.104 0.0418 -0.4120 -0.8285 8212TIP3 H281211 1.005 8.131 12.204 0.8968 -2.2048 1.4055 8213TIP3 OH281212 9.777 10.799 12.537 1.1795 -0.1533 -0.6880 8213TIP3 H181213 9.776 10.801 12.441 -0.9828 0.7289 -0.7031 8213TIP3 H281214 9.758 10.889 12.563 1.1156 -0.5122 0.5680 8214TIP3 OH281215 8.759 9.982 9.661 -0.0096 -0.4345 -0.2633 8214TIP3 H181216 8.763 9.889 9.681 -2.0523 -0.4392 0.2459 8214TIP3 H281217 8.692 10.017 9.719 -0.4259 1.0448 -1.5639 8215TIP3 OH281218 2.022 9.147 10.971 -0.5644 -0.1627 -0.7423 8215TIP3 H181219 1.942 9.194 10.997 0.3728 0.1637 1.8423 8215TIP3 H281220 2.062 9.121 11.054 2.8505 1.1064 -1.8337 8216TIP3 OH281221 0.514 2.313 10.345 0.4682 -0.6790 -0.1252 8216TIP3 H181222 0.530 2.269 10.428 -2.0487 0.8970 1.3254 8216TIP3 H281223 0.566 2.393 10.350 -0.3780 -0.1396 0.4011 8217TIP3 OH281224 1.131 2.976 12.241 0.1042 -0.3242 -0.0111 8217TIP3 H181225 1.220 2.960 12.209 -0.0689 -0.3629 -0.4814 8217TIP3 H281226 1.081 2.902 12.209 0.2619 -1.2626 1.7848 8218TIP3 OH281227 1.766 7.271 9.729 0.0598 -0.1070 -0.0930 8218TIP3 H181228 1.810 7.290 9.646 2.9568 -1.4257 1.0087 8218TIP3 H281229 1.714 7.193 9.711 0.4080 -0.1905 -0.7854 8219TIP3 OH281230 7.908 10.694 10.578 0.4261 -0.1912 0.2446 8219TIP3 H181231 7.841 10.761 10.589 0.3082 -0.4604 1.2988 8219TIP3 H281232 7.978 10.737 10.528 1.3027 1.4125 2.6613 8220TIP3 OH281233 10.615 9.959 11.887 -0.4947 0.3491 0.0095 8220TIP3 H181234 10.560 9.956 11.809 0.6868 0.4913 -0.8634 8220TIP3 H281235 10.683 10.023 11.866 -0.8914 1.3910 1.6834 8221TIP3 OH281236 11.366 3.749 10.380 -0.1686 0.1506 -0.3759 8221TIP3 H181237 11.389 3.814 10.446 -0.9689 0.5586 -0.4951 8221TIP3 H281238 11.276 3.769 10.355 -0.3328 -0.8098 -0.6354 8222TIP3 OH281239 2.592 2.874 12.798 0.0755 -0.3720 0.4540 8222TIP3 H181240 2.519 2.922 12.837 -0.4002 -1.8037 1.3770 8222TIP3 H281241 2.666 2.890 12.857 -0.7252 -2.8103 2.2549 8223TIP3 OH281242 3.973 6.879 13.377 0.1029 0.3239 -0.0075 8223TIP3 H181243 3.888 6.906 13.341 0.1660 -1.1439 -1.3366 8223TIP3 H281244 4.035 6.897 13.308 0.9805 1.6875 1.0780 8224TIP3 OH281245 4.448 8.229 1.515 0.2945 0.2598 -0.9858 8224TIP3 H181246 4.446 8.134 1.516 -3.0912 0.2078 -1.3873 8224TIP3 H281247 4.524 8.252 1.569 0.5795 -2.6249 0.0214 8225TIP3 OH281248 4.984 11.651 0.005 0.7851 -0.5679 0.4555 8225TIP3 H181249 5.077 11.661 -0.015 0.6978 -1.2537 -0.3725 8225TIP3 H281250 4.976 11.560 0.035 -0.0662 -1.6425 -2.5614 8226TIP3 OH281251 3.957 1.165 12.402 0.5538 0.1540 -0.7603 8226TIP3 H181252 3.892 1.126 12.460 -0.0147 2.4416 0.2263 8226TIP3 H281253 3.918 1.158 12.314 -0.0117 -0.4706 -0.4690 8227TIP3 OH281254 6.824 11.572 10.525 -0.0168 -0.0390 -0.0533 8227TIP3 H181255 6.856 11.655 10.562 2.2735 -0.6478 -0.5408 8227TIP3 H281256 6.803 11.593 10.434 -2.4759 0.6717 0.5917 8228TIP3 OH281257 10.032 2.694 10.380 0.2154 -0.1026 -0.1527 8228TIP3 H181258 10.023 2.773 10.434 1.9558 0.8391 -1.1590 8228TIP3 H281259 10.048 2.624 10.443 -1.2522 0.3247 0.7573 8229TIP3 OH281260 6.457 9.750 10.674 -0.0277 -0.6583 -0.1984 8229TIP3 H181261 6.484 9.781 10.588 -1.0570 -1.4625 -0.8330 8229TIP3 H281262 6.526 9.780 10.733 1.8719 -2.0146 -1.6220 8230TIP3 OH281263 5.549 9.508 10.492 0.7569 -0.1201 -0.3911 8230TIP3 H181264 5.632 9.548 10.466 -0.0566 0.4236 -2.3771 8230TIP3 H281265 5.528 9.449 10.419 -0.5835 -0.2479 0.0820 8231TIP3 OH281266 8.252 11.138 8.942 -0.0001 0.6240 0.0121 8231TIP3 H181267 8.265 11.160 8.850 0.1240 -1.4771 -0.5304 8231TIP3 H281268 8.225 11.046 8.941 -0.9020 0.8124 2.0256 8232TIP3 OH281269 1.579 2.951 9.723 0.2639 0.6704 -0.0631 8232TIP3 H181270 1.651 2.892 9.700 -0.3711 0.0168 -0.3947 8232TIP3 H281271 1.566 2.939 9.817 0.0950 0.2403 -0.1425 8233TIP3 OH281272 4.616 9.774 9.442 -0.2604 0.6449 0.5202 8233TIP3 H181273 4.604 9.754 9.349 -0.9168 -0.0211 0.7354 8233TIP3 H281274 4.571 9.857 9.454 -1.0050 0.2650 0.4286 8234TIP3 OH281275 11.278 4.735 11.701 0.1874 -0.1279 -0.5278 8234TIP3 H181276 11.260 4.653 11.747 0.7061 0.9432 1.7343 8234TIP3 H281277 11.194 4.781 11.699 0.3426 0.1939 0.1543 8235TIP3 OH281278 8.867 6.816 10.486 0.1488 0.0850 -0.3780 8235TIP3 H181279 8.909 6.737 10.454 -2.0250 -1.0976 -0.5092 8235TIP3 H281280 8.896 6.824 10.577 -0.9193 -1.9028 0.1982 8236TIP3 OH281281 0.550 1.175 2.599 -0.0566 0.0265 -0.2417 8236TIP3 H181282 0.595 1.160 2.682 -1.4305 0.2809 0.5772 8236TIP3 H281283 0.584 1.258 2.567 2.0884 -1.0726 -1.0737 8237TIP3 OH281284 6.262 10.101 2.562 -0.0160 0.4639 -0.2128 8237TIP3 H181285 6.316 10.029 2.596 -1.0265 -0.3762 -0.3541 8237TIP3 H281286 6.324 10.157 2.516 1.0098 0.3936 1.0189 8238TIP3 OH281287 3.703 4.061 9.986 -0.5669 0.1247 0.5816 8238TIP3 H181288 3.744 4.059 10.072 0.0975 3.4239 0.4904 8238TIP3 H281289 3.674 4.152 9.975 0.0862 0.0639 -2.9582 8239TIP3 OH281290 1.563 10.899 8.341 -0.0939 0.0960 -0.1225 8239TIP3 H181291 1.612 10.946 8.408 2.3848 0.5835 -2.1301 8239TIP3 H281292 1.586 10.807 8.355 -1.0419 -0.0156 0.7848 8240TIP3 OH281293 11.325 5.780 11.163 -0.3142 -0.1626 -0.3627 8240TIP3 H181294 11.267 5.772 11.238 0.2734 1.0239 0.2539 8240TIP3 H281295 11.402 5.728 11.187 -1.0233 -1.6170 -1.1191 8241TIP3 OH281296 2.612 1.159 10.598 -0.0432 0.4478 0.5629 8241TIP3 H181297 2.542 1.135 10.537 -1.2337 3.2619 0.6391 8241TIP3 H281298 2.592 1.109 10.677 -0.6929 -0.4005 -0.1106 8242TIP3 OH281299 10.258 1.127 8.216 0.1226 0.0513 0.2525 8242TIP3 H181300 10.270 1.032 8.217 -0.8024 -0.0699 0.6546 8242TIP3 H281301 10.328 1.160 8.273 -0.0874 -0.4559 0.8131 8243TIP3 OH281302 10.561 1.501 8.713 -0.2773 -0.2671 0.0604 8243TIP3 H181303 10.527 1.477 8.627 1.9129 -1.1530 -0.6142 8243TIP3 H281304 10.507 1.451 8.774 0.3019 -2.3432 -1.0133 8244TIP3 OH281305 9.289 9.458 10.830 0.1915 0.3678 0.1340 8244TIP3 H181306 9.323 9.515 10.760 -0.1362 0.3613 -0.0329 8244TIP3 H281307 9.360 9.454 10.893 0.2090 0.9992 0.1691 8245TIP3 OH281308 4.367 0.278 10.563 0.1290 -0.1010 0.0675 8245TIP3 H181309 4.308 0.263 10.489 0.2892 0.5384 -0.1936 8245TIP3 H281310 4.346 0.207 10.624 -0.5193 -0.2073 -0.2640 8246TIP3 OH281311 6.357 11.180 1.766 -0.2557 0.3572 -0.0015 8246TIP3 H181312 6.370 11.131 1.847 -0.3874 1.7094 0.8625 8246TIP3 H281313 6.441 11.175 1.721 0.4198 1.1699 1.1280 8247TIP3 OH281314 5.135 8.601 13.238 -0.3859 -0.3686 -0.0440 8247TIP3 H181315 5.157 8.675 13.183 -1.2147 -0.5031 -0.5841 8247TIP3 H281316 5.166 8.524 13.189 2.9682 -0.3249 1.7211 8248TIP3 OH281317 4.546 9.350 11.775 0.0877 0.0831 -0.0723 8248TIP3 H181318 4.549 9.367 11.681 -0.3426 -0.0481 -0.1126 8248TIP3 H281319 4.455 9.365 11.799 -0.0233 -0.8402 0.1346 8249TIP3 OH281320 7.606 8.148 12.720 -0.0476 0.0038 0.3515 8249TIP3 H181321 7.511 8.152 12.734 0.1577 3.1288 1.5208 8249TIP3 H281322 7.643 8.143 12.808 0.9100 -0.5988 -0.0710 8250TIP3 OH281323 7.360 1.742 10.602 0.4457 0.1065 -0.2806 8250TIP3 H181324 7.365 1.817 10.542 0.2691 0.2293 -0.1437 8250TIP3 H281325 7.269 1.739 10.629 0.5102 0.0077 -0.0709 8251TIP3 OH281326 8.944 2.107 13.380 0.3490 -0.1699 -0.3348 8251TIP3 H181327 8.920 2.189 13.336 0.2845 0.3968 0.7227 8251TIP3 H281328 8.871 2.090 13.440 0.7623 -0.5603 0.0621 8252TIP3 OH281329 0.849 6.897 1.165 0.0094 0.4683 -0.4796 8252TIP3 H181330 0.881 6.851 1.243 -0.4765 1.7833 0.5378 8252TIP3 H281331 0.923 6.894 1.104 1.2529 1.3645 0.9144 8253TIP3 OH281332 1.413 5.201 10.286 0.0760 -0.1107 -0.6157 8253TIP3 H181333 1.426 5.141 10.360 -0.2562 0.6922 0.1116 8253TIP3 H281334 1.493 5.192 10.234 0.0118 -1.2014 -0.5355 8254TIP3 OH281335 2.210 0.404 13.303 -0.2552 -0.0747 0.3624 8254TIP3 H181336 2.136 0.366 13.350 -0.5729 0.1637 0.0747 8254TIP3 H281337 2.282 0.403 13.365 -0.2242 -1.2268 0.3269 8255TIP3 OH281338 0.445 8.803 10.603 0.2942 -0.5537 0.1466 8255TIP3 H181339 0.381 8.866 10.570 0.0540 0.0152 1.6447 8255TIP3 H281340 0.429 8.798 10.697 1.3759 -1.6521 0.3080 8256TIP3 OH281341 2.321 10.858 12.363 0.1951 -0.0119 -0.2364 8256TIP3 H181342 2.389 10.823 12.305 -1.4070 2.3914 -3.9497 8256TIP3 H281343 2.339 10.952 12.367 -1.5438 0.3258 0.6133 8257TIP3 OH281344 10.520 6.073 3.202 -0.0914 -0.4718 -0.0020 8257TIP3 H181345 10.457 6.076 3.274 1.0623 1.4643 1.0137 8257TIP3 H281346 10.480 6.127 3.133 0.0408 0.0039 0.2893 8258TIP3 OH281347 3.250 11.094 1.204 -0.0571 -0.4083 0.0176 8258TIP3 H181348 3.155 11.086 1.207 -0.1091 0.2797 0.2844 8258TIP3 H281349 3.278 11.019 1.152 -0.7114 -0.8558 0.2915 8259TIP3 OH281350 1.038 0.657 1.399 -0.0786 0.2685 0.1503 8259TIP3 H181351 1.096 0.732 1.387 -0.3205 0.5480 0.7406 8259TIP3 H281352 0.953 0.686 1.367 -0.0116 0.0073 -0.2833 8260TIP3 OH281353 1.958 9.392 9.551 -0.0665 0.3634 -0.4368 8260TIP3 H181354 1.914 9.450 9.613 -0.4913 -0.1638 -0.2391 8260TIP3 H281355 1.891 9.329 9.524 -0.1164 1.0892 -2.0867 8261TIP3 OH281356 9.609 6.682 9.779 -0.2730 0.3780 1.0016 8261TIP3 H181357 9.563 6.761 9.749 -1.6033 -0.5673 0.4802 8261TIP3 H281358 9.675 6.666 9.712 0.1919 1.1797 1.2487 8262TIP3 OH281359 5.706 3.624 10.113 -0.6020 -0.1830 0.0475 8262TIP3 H181360 5.775 3.639 10.048 0.3695 0.8083 1.2778 8262TIP3 H281361 5.634 3.587 10.062 0.4195 -0.1941 -1.4617 8263TIP3 OH281362 6.389 6.128 9.170 0.2786 0.3158 -0.6713 8263TIP3 H181363 6.418 6.108 9.081 0.9638 1.3280 -0.6884 8263TIP3 H281364 6.412 6.220 9.183 2.8114 -0.5117 1.5552 8264TIP3 OH281365 9.444 1.165 12.270 0.5069 -0.5457 0.2679 8264TIP3 H181366 9.473 1.092 12.325 0.9106 -1.0856 -0.6412 8264TIP3 H281367 9.509 1.170 12.200 1.2427 1.5601 1.0359 8265TIP3 OH281368 4.550 1.498 9.989 -0.0351 0.1157 -0.6364 8265TIP3 H181369 4.485 1.438 9.954 -0.8026 -0.2342 1.2822 8265TIP3 H281370 4.628 1.444 10.004 0.3092 0.2748 -1.7624 8266TIP3 OH281371 6.873 4.988 2.269 0.3850 0.8466 -0.4005 8266TIP3 H181372 6.811 4.916 2.263 0.2411 1.0017 -0.8196 8266TIP3 H281373 6.959 4.946 2.273 0.4492 0.6576 -2.5640 8267TIP3 OH281374 9.449 2.992 13.075 0.2697 0.4908 -0.2877 8267TIP3 H181375 9.475 3.071 13.123 -1.2660 2.0839 -1.8908 8267TIP3 H281376 9.353 2.990 13.082 0.0485 0.3447 -2.4888 8268TIP3 OH281377 9.998 9.112 12.111 -0.1010 -0.1937 0.0589 8268TIP3 H181378 10.072 9.060 12.081 -1.6769 -1.8929 -1.1865 8268TIP3 H281379 9.983 9.175 12.040 -0.6916 -0.8058 -0.3738 8269TIP3 OH281380 5.634 8.775 8.626 0.3405 -0.1818 0.0248 8269TIP3 H181381 5.728 8.789 8.633 0.4127 -0.4124 -0.4400 8269TIP3 H281382 5.622 8.737 8.539 -0.5829 3.7297 -1.8236 8270TIP3 OH281383 4.466 10.058 12.509 -0.0602 -0.8969 0.0785 8270TIP3 H181384 4.479 10.153 12.505 -0.1856 -0.7113 2.5836 8270TIP3 H281385 4.385 10.043 12.460 0.9325 -0.0202 -1.9687 8271TIP3 OH281386 7.193 10.120 8.339 0.2212 -0.1018 0.0784 8271TIP3 H181387 7.257 10.191 8.341 -0.9518 1.0098 -0.5696 8271TIP3 H281388 7.114 10.158 8.376 -0.7155 -0.7463 -1.1851 8272TIP3 OH281389 0.081 8.308 0.759 -0.7793 0.3236 -0.0274 8272TIP3 H181390 0.148 8.339 0.698 -0.5187 -3.0804 -1.7047 8272TIP3 H281391 0.023 8.253 0.706 -1.3028 -1.7682 2.4992 8273TIP3 OH281392 8.983 10.395 12.371 -0.4308 -0.1434 -0.0413 8273TIP3 H181393 8.966 10.489 12.384 -1.8279 -0.3217 -0.3900 8273TIP3 H281394 8.996 10.386 12.277 -0.8516 -0.3816 -0.0766 8274TIP3 OH281395 6.435 10.946 3.635 -0.1130 0.4910 0.2639 8274TIP3 H181396 6.500 11.011 3.609 -0.6526 2.7346 3.8120 8274TIP3 H281397 6.469 10.909 3.716 -2.1318 0.0402 0.9744 8275TIP3 OH281398 3.233 7.062 10.428 -0.3319 0.1081 0.6581 8275TIP3 H181399 3.277 7.016 10.500 -1.8586 0.0562 1.5930 8275TIP3 H281400 3.301 7.119 10.391 0.4652 0.1935 2.1882 8276TIP3 OH281401 4.392 9.180 11.035 -0.0106 -0.0505 -0.0986 8276TIP3 H181402 4.474 9.136 11.058 -0.1437 0.4360 1.4875 8276TIP3 H281403 4.326 9.110 11.034 0.1859 -0.2363 0.0337 8277TIP3 OH281404 8.828 11.047 10.649 0.0527 -0.5273 -0.7838 8277TIP3 H181405 8.808 10.953 10.653 0.3734 -0.5871 -0.4780 8277TIP3 H281406 8.755 11.085 10.601 -1.1136 -0.6467 0.8171 8278TIP3 OH281407 9.811 2.928 10.794 -0.5637 -0.7650 -0.1815 8278TIP3 H181408 9.880 2.980 10.836 -1.0984 -0.8141 0.7851 8278TIP3 H281409 9.779 2.983 10.723 -1.0126 0.1808 0.7323 8279TIP3 OH281410 7.198 9.826 12.306 0.5576 -0.5648 -0.3393 8279TIP3 H181411 7.207 9.797 12.397 0.3164 1.3757 0.3382 8279TIP3 H281412 7.279 9.798 12.264 1.1460 -0.5505 0.7458 8280TIP3 OH281413 3.220 2.926 10.457 -0.0269 0.5369 0.5003 8280TIP3 H181414 3.239 2.854 10.517 -2.8317 -1.1568 -0.4533 8280TIP3 H281415 3.140 2.966 10.492 0.8464 2.5283 0.3711 8281TIP3 OH281416 2.930 2.683 9.059 0.4705 -0.1683 0.0748 8281TIP3 H181417 2.857 2.724 9.013 0.5558 -0.7123 -0.5685 8281TIP3 H281418 3.004 2.742 9.044 0.0876 0.5868 1.0604 8282TIP3 OH281419 0.198 9.468 13.144 -0.2768 -0.7272 0.7183 8282TIP3 H181420 0.291 9.449 13.148 -0.4048 -1.5344 0.1698 8282TIP3 H281421 0.192 9.563 13.153 0.7168 -0.4840 -0.8065 8283TIP3 OH281422 2.558 10.292 11.351 0.3780 -0.2067 -1.2399 8283TIP3 H181423 2.507 10.280 11.271 -1.1248 -0.8790 -0.2297 8283TIP3 H281424 2.605 10.209 11.362 -0.5747 -0.6919 -0.6701 8284TIP3 OH281425 8.950 10.283 9.857 0.1445 0.3651 0.0871 8284TIP3 H181426 8.992 10.284 9.771 -0.3134 -0.0647 -0.1440 8284TIP3 H281427 8.999 10.218 9.907 -0.1936 -0.0761 -0.1553 8285TIP3 OH281428 9.639 8.942 11.540 0.1631 0.1752 0.2667 8285TIP3 H181429 9.698 8.978 11.606 0.3105 0.8776 -0.2429 8285TIP3 H281430 9.551 8.960 11.575 0.1688 2.7924 -0.8360 8286TIP3 OH281431 6.163 0.534 9.240 0.0603 -0.2436 0.0031 8286TIP3 H181432 6.223 0.600 9.276 -1.4114 1.4831 -0.5353 8286TIP3 H281433 6.193 0.522 9.150 0.8390 -0.9703 0.3459 8287TIP3 OH281434 6.746 2.059 12.813 0.2957 0.5826 0.7454 8287TIP3 H181435 6.780 2.147 12.825 -1.5985 1.5188 -0.2790 8287TIP3 H281436 6.746 2.045 12.718 1.5475 -0.9589 0.9353 8288TIP3 OH281437 10.679 9.811 11.235 -0.0566 -0.1257 0.1822 8288TIP3 H181438 10.698 9.845 11.323 0.8554 -0.3781 0.0957 8288TIP3 H281439 10.651 9.721 11.250 0.7311 -0.3832 0.1850 8289TIP3 OH281440 6.384 4.454 9.891 -0.9847 0.6060 -0.2446 8289TIP3 H181441 6.449 4.468 9.822 -0.9149 -0.1720 -0.3470 8289TIP3 H281442 6.397 4.363 9.917 -2.0223 0.4507 -0.2508 8290TIP3 OH281443 9.392 11.198 10.823 -0.1807 0.1002 -0.3605 8290TIP3 H181444 9.486 11.212 10.812 0.9426 -2.0849 3.9984 8290TIP3 H281445 9.382 11.103 10.824 -2.6974 0.2606 -1.6704 8291TIP3 OH281446 3.701 10.418 10.681 -0.0384 0.5885 0.7393 8291TIP3 H181447 3.754 10.344 10.650 -0.2698 0.5729 0.3805 8291TIP3 H281448 3.615 10.404 10.643 1.0297 3.5387 -3.4690 8292TIP3 OH281449 5.771 10.247 10.552 -0.5061 -0.2552 0.5015 8292TIP3 H181450 5.831 10.212 10.486 -0.3748 -2.1917 1.5810 8292TIP3 H281451 5.821 10.317 10.595 -0.0878 0.0882 -0.5166 8293TIP3 OH281452 5.640 0.709 11.237 0.7236 -0.4323 -0.1992 8293TIP3 H181453 5.575 0.756 11.185 0.9994 -0.0582 -0.2069 8293TIP3 H281454 5.591 0.673 11.311 0.7616 1.0998 0.6061 8294TIP3 OH281455 5.131 2.574 12.944 0.6552 -0.2538 -0.2249 8294TIP3 H181456 5.053 2.597 12.993 2.8980 2.2131 2.5771 8294TIP3 H281457 5.141 2.479 12.957 -0.3907 -0.1407 1.6606 8295TIP3 OH281458 11.304 3.382 8.990 -0.2123 0.0420 0.0203 8295TIP3 H181459 11.327 3.405 8.900 0.8820 -1.2402 -0.0566 8295TIP3 H281460 11.330 3.458 9.042 1.4839 -0.1744 -0.4552 8296TIP3 OH281461 8.960 9.740 12.102 0.1643 0.4224 -0.4642 8296TIP3 H181462 8.881 9.793 12.096 0.6597 2.0691 3.9378 8296TIP3 H281463 9.016 9.772 12.032 -1.4913 2.1699 -1.0593 8297TIP3 OH281464 6.647 1.631 4.184 -0.5993 0.2815 0.3625 8297TIP3 H181465 6.717 1.642 4.249 0.6711 0.7298 -1.0168 8297TIP3 H281466 6.650 1.538 4.161 0.0573 0.4292 -0.2033 8298TIP3 OH281467 10.608 7.347 0.718 0.2572 0.1130 0.1618 8298TIP3 H181468 10.517 7.333 0.691 0.7431 0.3133 -1.6577 8298TIP3 H281469 10.641 7.259 0.736 0.5778 -0.2848 -2.1728 8299TIP3 OH281470 0.625 7.327 1.266 -0.6905 -0.4166 0.0264 8299TIP3 H181471 0.627 7.313 1.171 2.4071 1.8520 -0.4085 8299TIP3 H281472 0.645 7.240 1.303 1.6572 -0.6974 -1.6388 8300TIP3 OH281473 7.703 7.814 13.512 -0.6206 -0.0047 -0.1721 8300TIP3 H181474 7.743 7.900 13.505 2.4170 -1.4072 -1.6441 8300TIP3 H281475 7.691 7.801 13.606 1.6402 0.9033 0.3102 8301TIP3 OH281476 3.524 9.822 8.915 -0.1875 -0.7986 -0.2087 8301TIP3 H181477 3.601 9.878 8.904 -1.9754 2.3177 1.5979 8301TIP3 H281478 3.468 9.843 8.840 -0.8660 -0.0440 0.4782 8302TIP3 OH281479 1.045 1.481 10.112 0.1399 0.2706 0.0559 8302TIP3 H181480 1.082 1.460 10.198 0.3979 -1.6709 -0.4876 8302TIP3 H281481 1.113 1.531 10.068 -0.0328 1.3807 0.9954 8303TIP3 OH281482 2.028 11.612 2.606 -0.0231 -0.4486 -0.1455 8303TIP3 H181483 1.934 11.606 2.624 -0.3399 1.3783 -0.9000 8303TIP3 H281484 2.062 11.666 2.678 0.1066 0.3507 -0.7884 8304TIP3 OH281485 1.304 9.266 12.722 -0.2650 0.2040 -0.3873 8304TIP3 H181486 1.209 9.273 12.734 -0.4868 -2.0129 -0.5608 8304TIP3 H281487 1.315 9.218 12.640 0.9949 -0.1784 -0.0257 8305TIP3 OH281488 1.933 4.244 0.909 -0.7027 -0.3434 -0.1206 8305TIP3 H181489 1.971 4.332 0.901 -0.3127 -0.5446 -0.5646 8305TIP3 H281490 1.939 4.207 0.821 -1.2722 -0.6552 -0.0366 8306TIP3 OH281491 4.027 11.404 12.046 0.4380 0.1764 0.8449 8306TIP3 H181492 3.945 11.418 11.998 1.0164 -0.1928 -0.2751 8306TIP3 H281493 4.052 11.492 12.075 -0.0072 0.3863 0.6089 8307TIP3 OH281494 3.742 9.873 4.367 -0.8194 0.2060 0.4495 8307TIP3 H181495 3.811 9.866 4.300 -1.5042 -1.4959 -0.1318 8307TIP3 H281496 3.746 9.790 4.414 -2.2711 0.2032 0.6096 8308TIP3 OH281497 1.601 8.820 4.444 -0.1700 -0.5262 -0.5548 8308TIP3 H181498 1.599 8.779 4.530 -0.2351 -1.5056 -1.0175 8308TIP3 H281499 1.694 8.832 4.425 -0.1497 -0.5551 -0.4751 8309TIP3 OH281500 2.351 8.882 10.730 0.6371 0.6823 0.0175 8309TIP3 H181501 2.315 8.970 10.746 0.0531 0.4795 -0.1424 8309TIP3 H281502 2.335 8.835 10.812 1.8605 1.0102 0.4670 8310TIP3 OH281503 9.841 6.124 13.030 0.1811 0.6238 -0.5121 8310TIP3 H181504 9.818 6.089 13.116 -0.5341 1.4510 -0.3457 8310TIP3 H281505 9.815 6.056 12.969 -1.6352 1.0036 -0.2345 8311TIP3 OH281506 8.759 9.811 11.144 -0.2572 0.1430 0.3250 8311TIP3 H181507 8.821 9.835 11.074 0.7994 -0.7562 0.9105 8311TIP3 H281508 8.677 9.793 11.098 0.5715 -0.9939 -0.7847 8312TIP3 OH281509 6.511 6.840 3.583 0.0653 -0.2781 0.2355 8312TIP3 H181510 6.554 6.759 3.557 1.3569 0.7972 -1.1826 8312TIP3 H281511 6.580 6.906 3.577 -1.9146 1.7510 -3.1376 8313TIP3 OH281512 5.978 9.490 8.845 -0.0769 -0.2338 0.2035 8313TIP3 H181513 5.964 9.427 8.773 0.4014 1.2137 -1.2153 8313TIP3 H281514 5.896 9.537 8.851 0.1674 0.2155 0.0281 8314TIP3 OH281515 2.981 1.394 0.133 0.0562 -0.1583 0.4562 8314TIP3 H181516 3.075 1.398 0.153 0.1648 -1.2946 0.2922 8314TIP3 H281517 2.970 1.308 0.091 -1.1613 -0.3103 1.0493 8315TIP3 OH281518 9.569 2.476 3.803 0.5059 -0.1277 -0.0042 8315TIP3 H181519 9.504 2.528 3.851 0.9746 0.6370 -0.1881 8315TIP3 H281520 9.647 2.532 3.800 1.2392 -1.1088 0.3733 8316TIP3 OH281521 0.312 4.080 0.064 -0.2481 0.0795 -0.4873 8316TIP3 H181522 0.315 4.149 -0.002 3.1581 0.8608 0.3105 8316TIP3 H281523 0.378 4.016 0.035 -0.2535 -0.6466 1.0152 8317TIP3 OH281524 9.164 2.685 8.857 -0.4663 0.1627 -0.4126 8317TIP3 H181525 9.234 2.717 8.914 -0.8170 -0.6161 0.4913 8317TIP3 H281526 9.201 2.688 8.769 0.4935 0.3271 -0.0180 8318TIP3 OH281527 1.903 8.340 13.319 0.7662 0.1529 -0.1913 8318TIP3 H181528 1.909 8.289 13.400 -0.4214 2.1591 1.2621 8318TIP3 H281529 1.973 8.305 13.264 1.7939 -1.1447 1.7914 8319TIP3 OH281530 7.135 0.556 8.579 -0.7034 0.3138 -0.2794 8319TIP3 H181531 7.063 0.614 8.553 0.4757 2.5976 1.1955 8319TIP3 H281532 7.197 0.614 8.624 -1.2425 -2.5756 4.9828 8320TIP3 OH281533 2.782 9.441 0.896 0.5109 -0.2938 0.5565 8320TIP3 H181534 2.720 9.377 0.861 -1.7279 1.9651 0.0836 8320TIP3 H281535 2.734 9.483 0.968 2.8953 -0.8783 2.6063 8321TIP3 OH281536 6.507 3.068 9.700 0.0104 -0.1674 0.1332 8321TIP3 H181537 6.547 3.080 9.614 0.1082 -1.0556 0.0450 8321TIP3 H281538 6.428 3.122 9.697 0.6473 0.7815 -0.0614 8322TIP3 OH281539 6.043 1.026 9.522 0.3013 -0.6038 0.2641 8322TIP3 H181540 6.012 0.975 9.596 -0.7409 -1.0503 -0.4679 8322TIP3 H281541 5.967 1.075 9.492 1.3553 1.8332 1.2425 8323TIP3 OH281542 4.556 3.274 3.324 -0.1830 0.2026 -0.0334 8323TIP3 H181543 4.487 3.209 3.309 -0.2062 0.1910 0.1200 8323TIP3 H281544 4.627 3.225 3.365 0.2745 0.0341 -1.0213 8324TIP3 OH281545 1.908 8.947 10.824 0.4607 0.6903 -0.1330 8324TIP3 H181546 1.939 8.954 10.733 0.5577 1.1144 -0.0698 8324TIP3 H281547 1.964 9.006 10.873 1.5777 -0.8532 0.5150 8325TIP3 OH281548 9.332 0.409 11.927 0.3501 -0.0208 0.4148 8325TIP3 H181549 9.328 0.450 12.013 -1.8674 2.2148 -0.6123 8325TIP3 H281550 9.398 0.460 11.880 -2.0864 2.3918 -0.7160 8326TIP3 OH281551 2.348 4.187 9.453 0.0349 0.1013 -0.0159 8326TIP3 H181552 2.429 4.237 9.441 -0.3011 0.6000 -0.2483 8326TIP3 H281553 2.353 4.153 9.542 1.6357 -1.9200 -0.8136 8327TIP3 OH281554 2.701 9.834 9.563 0.5003 0.0026 -0.1131 8327TIP3 H181555 2.732 9.924 9.578 0.2599 0.3494 -1.5783 8327TIP3 H281556 2.752 9.803 9.489 -1.4925 0.0526 -1.6183 8328TIP3 OH281557 4.811 5.682 11.081 -0.0936 -0.0748 0.4756 8328TIP3 H181558 4.816 5.774 11.056 -1.5306 0.0317 0.5124 8328TIP3 H281559 4.805 5.635 10.997 -1.0129 -0.0027 0.4924 8329TIP3 OH281560 2.954 11.196 9.519 -0.1006 0.0229 0.4645 8329TIP3 H181561 3.014 11.259 9.557 2.3421 -1.1257 -1.2367 8329TIP3 H281562 2.969 11.115 9.569 0.1694 -0.4222 -0.3301 8330TIP3 OH281563 7.863 8.826 10.136 -0.7124 -0.6860 -0.0578 8330TIP3 H181564 7.883 8.792 10.049 0.5213 -2.5279 0.8911 8330TIP3 H281565 7.915 8.773 10.196 -0.1806 1.6480 1.7182 8331TIP3 OH281566 3.870 6.143 10.054 -0.1977 -0.5171 0.4639 8331TIP3 H181567 3.785 6.170 10.089 -0.2897 -1.3054 0.8568 8331TIP3 H281568 3.901 6.220 10.005 -1.3222 -0.3534 -0.0299 8332TIP3 OH281569 6.160 0.178 11.569 -0.3112 -0.3131 0.2084 8332TIP3 H181570 6.202 0.142 11.648 -0.0119 -2.1738 -0.7512 8332TIP3 H281571 6.097 0.242 11.603 0.0737 -0.7879 1.9311 8333TIP3 OH281572 11.445 3.349 9.772 0.1049 0.0006 0.1742 8333TIP3 H181573 11.356 3.373 9.748 -1.2853 -4.3741 0.2542 8333TIP3 H281574 11.495 3.360 9.691 -0.8372 0.8984 -0.3197 8334TIP3 OH281575 5.581 5.113 8.871 -0.2837 0.2173 -0.4154 8334TIP3 H181576 5.550 5.061 8.797 0.9460 0.4675 -1.1321 8334TIP3 H281577 5.513 5.103 8.938 -0.4638 -1.6240 -0.8359 8335TIP3 OH281578 0.027 7.565 10.059 0.2354 -0.1209 0.1022 8335TIP3 H181579 0.101 7.511 10.034 0.4996 0.1852 0.2144 8335TIP3 H281580 0.060 7.621 10.129 -0.3248 -0.5335 0.7027 8336TIP3 OH281581 10.964 1.373 9.119 -0.0133 0.2868 0.2068 8336TIP3 H181582 11.031 1.356 9.052 2.0739 -1.3286 2.5100 8336TIP3 H281583 10.883 1.383 9.070 1.0796 -2.4073 -2.4825 8337TIP3 OH281584 10.839 11.405 8.757 -0.3535 -0.0354 0.1603 8337TIP3 H181585 10.810 11.421 8.668 -1.1009 0.4955 0.4929 8337TIP3 H281586 10.903 11.335 8.749 1.2031 1.4494 -1.0509 8338TIP3 OH281587 10.279 10.519 4.279 -0.3424 -0.5770 -0.2672 8338TIP3 H181588 10.283 10.444 4.219 -3.4711 -1.1254 0.0307 8338TIP3 H281589 10.186 10.527 4.301 0.0891 2.4414 0.9676 8339TIP3 OH281590 10.190 6.382 9.911 0.3202 -0.1787 -0.5210 8339TIP3 H181591 10.191 6.474 9.938 0.9996 -0.5940 0.9567 8339TIP3 H281592 10.140 6.338 9.980 1.1208 -1.1047 -0.5217 8340TIP3 OH281593 5.453 5.894 9.749 0.2086 -0.4697 -0.1580 8340TIP3 H181594 5.445 5.980 9.789 2.1717 -0.0115 -0.6453 8340TIP3 H281595 5.437 5.832 9.820 -1.3073 0.2484 0.1807 8341TIP3 OH281596 8.960 6.171 9.846 0.2986 -0.5678 -0.2626 8341TIP3 H181597 8.872 6.148 9.876 -0.0276 0.8657 -0.0647 8341TIP3 H281598 9.002 6.086 9.829 -2.0993 -1.3738 -3.3308 8342TIP3 OH281599 7.432 2.977 8.934 -0.4725 -0.3704 0.5708 8342TIP3 H181600 7.444 3.072 8.940 1.4318 -0.6464 1.7172 8342TIP3 H281601 7.409 2.962 8.842 0.2687 1.1000 0.1109 8343TIP3 OH281602 4.302 1.129 10.965 -0.0142 0.0507 -0.0250 8343TIP3 H181603 4.341 1.078 10.895 -0.4743 0.9374 -0.9447 8343TIP3 H281604 4.213 1.147 10.936 -0.7708 -0.9255 1.5097 8344TIP3 OH281605 6.248 9.811 11.782 -0.0886 -0.0918 0.0293 8344TIP3 H181606 6.289 9.809 11.695 0.6828 -0.4072 0.3831 8344TIP3 H281607 6.277 9.730 11.824 2.1002 1.4193 1.6930 8345TIP3 OH281608 7.710 10.884 9.108 -0.2646 0.3121 0.5712 8345TIP3 H181609 7.764 10.962 9.122 -2.4973 1.7251 1.9063 8345TIP3 H281610 7.743 10.820 9.171 0.5842 0.7019 0.5414 8346TIP3 OH281611 3.410 0.587 10.584 -0.1339 -0.2548 -0.0507 8346TIP3 H181612 3.484 0.527 10.596 -1.3960 -1.7976 0.2937 8346TIP3 H281613 3.359 0.549 10.513 -0.5552 0.8561 -0.3664 8347TIP3 OH281614 5.688 3.395 12.505 -0.2528 0.2747 0.1419 8347TIP3 H181615 5.718 3.324 12.448 -0.4260 -0.9913 1.5770 8347TIP3 H281616 5.686 3.472 12.448 0.6302 -0.7101 -1.2823 8348TIP3 OH281617 3.540 5.306 10.016 0.0009 -0.2888 -0.4948 8348TIP3 H181618 3.461 5.331 10.063 -0.5378 -0.4406 -1.3127 8348TIP3 H281619 3.610 5.313 10.082 -1.1309 -3.5187 1.3071 8349TIP3 OH281620 1.777 8.724 11.521 -0.2315 -0.0943 -0.8271 8349TIP3 H181621 1.863 8.683 11.513 0.0542 0.6807 -1.9803 8349TIP3 H281622 1.722 8.680 11.456 -0.7111 -0.5615 -0.1216 8350TIP3 OH281623 5.571 8.128 2.033 0.5329 0.6032 -0.4050 8350TIP3 H181624 5.649 8.076 2.012 0.4578 1.2525 -2.5802 8350TIP3 H281625 5.566 8.193 1.962 -2.6864 -0.2014 -1.0683 8351TIP3 OH281626 8.771 1.403 2.184 -0.2061 0.9500 -0.1865 8351TIP3 H181627 8.763 1.408 2.279 -2.0070 -1.2221 -0.1408 8351TIP3 H281628 8.865 1.391 2.168 -0.1062 -1.1032 1.5237 8352TIP3 OH281629 1.100 1.899 9.839 -0.4638 0.6697 -0.8233 8352TIP3 H181630 1.010 1.877 9.817 -1.0172 0.5289 1.3538 8352TIP3 H281631 1.097 1.990 9.867 -0.1538 0.3487 0.3004 8353TIP3 OH281632 3.381 1.074 13.294 -0.2321 0.2081 0.1620 8353TIP3 H181633 3.438 1.150 13.284 0.2331 -0.1478 0.1238 8353TIP3 H281634 3.429 1.014 13.351 -0.4008 -0.2588 -0.1834 8354TIP3 OH281635 6.645 7.533 9.388 0.1991 0.7151 0.2158 8354TIP3 H181636 6.717 7.587 9.358 0.0363 0.3959 -0.7804 8354TIP3 H281637 6.606 7.583 9.460 1.7415 0.6303 1.1593 8355TIP3 OH281638 3.273 4.289 0.555 -0.2828 -0.0982 -0.0534 8355TIP3 H181639 3.283 4.356 0.488 1.5633 0.1723 0.4147 8355TIP3 H281640 3.226 4.218 0.512 -3.1078 1.7737 -0.3067 8356TIP3 OH281641 1.255 11.104 10.381 -0.5388 0.1089 0.2630 8356TIP3 H181642 1.344 11.071 10.398 -1.3069 -1.5672 1.3673 8356TIP3 H281643 1.252 11.117 10.287 0.7767 -0.1268 0.1615 8357TIP3 OH281644 5.308 10.303 11.025 0.1824 0.2921 -0.1825 8357TIP3 H181645 5.250 10.306 10.949 -0.8324 0.8527 0.5922 8357TIP3 H281646 5.367 10.230 11.007 -1.2259 -0.7754 -0.6655 8358TIP3 OH281647 8.225 2.462 0.310 -0.4850 0.3864 -0.6268 8358TIP3 H181648 8.198 2.377 0.346 0.9965 -0.6182 -1.7461 8358TIP3 H281649 8.288 2.439 0.241 -0.6144 2.3804 -1.4516 8359TIP3 OH281650 8.127 0.628 0.293 0.2741 -0.1935 0.0561 8359TIP3 H181651 8.048 0.676 0.269 1.0593 0.0570 -2.2568 8359TIP3 H281652 8.100 0.537 0.298 -0.9542 0.2112 3.2453 8360TIP3 OH281653 8.020 10.759 2.114 0.3331 -0.2660 0.2562 8360TIP3 H181654 8.061 10.689 2.062 -0.4058 -0.1966 -0.4475 8360TIP3 H281655 8.038 10.735 2.204 1.0373 -0.7779 -0.0074 8361TIP3 OH281656 7.483 8.582 12.678 0.4724 0.5999 0.2715 8361TIP3 H181657 7.487 8.668 12.636 4.4614 -0.2344 -1.5257 8361TIP3 H281658 7.474 8.601 12.772 1.1672 2.9650 -0.0798 8362TIP3 OH281659 3.879 0.139 1.411 -0.1140 0.1696 -0.2784 8362TIP3 H181660 3.938 0.193 1.358 -0.2287 0.2054 -0.3709 8362TIP3 H281661 3.800 0.193 1.419 0.0056 0.2789 0.1593 8363TIP3 OH281662 3.876 2.869 12.636 -0.4420 0.3820 0.1530 8363TIP3 H181663 3.883 2.964 12.629 1.9418 0.1521 -2.4602 8363TIP3 H281664 3.963 2.841 12.664 -1.0108 -1.0605 0.5506 8364TIP3 OH281665 6.292 7.041 0.167 -0.3666 0.4669 -0.1997 8364TIP3 H181666 6.324 7.091 0.093 -2.4350 0.0151 -1.4922 8364TIP3 H281667 6.248 7.105 0.223 -1.2823 0.4221 -0.8451 8365TIP3 OH281668 6.811 3.866 11.115 -0.1420 -0.3200 0.2065 8365TIP3 H181669 6.852 3.943 11.077 -0.7553 0.0042 0.1842 8365TIP3 H281670 6.873 3.795 11.099 0.1026 0.0250 -0.4162 8366TIP3 OH281671 7.916 0.728 9.232 -0.2062 0.2008 0.2653 8366TIP3 H181672 7.958 0.665 9.173 -0.7191 -1.1227 1.2422 8366TIP3 H281673 7.866 0.785 9.175 -2.5431 -2.4465 -0.5550 8367TIP3 OH281674 7.378 6.588 12.000 0.1915 0.0148 -0.0075 8367TIP3 H181675 7.319 6.655 12.036 -0.3878 -0.4884 0.0064 8367TIP3 H281676 7.415 6.545 12.076 0.3877 0.1672 -0.0169 8368TIP3 OH281677 11.266 0.131 11.038 -0.3793 0.3584 0.2566 8368TIP3 H181678 11.293 0.076 11.111 -0.5597 0.1592 0.1746 8368TIP3 H281679 11.316 0.099 10.963 -0.3681 0.4101 0.2420 8369TIP3 OH281680 8.375 0.748 11.296 -0.4621 0.2321 0.5815 8369TIP3 H181681 8.305 0.705 11.247 0.8041 -0.0994 -1.0004 8369TIP3 H281682 8.407 0.817 11.238 0.3178 0.5885 1.4050 8370TIP3 OH281683 11.184 11.297 10.630 -0.0611 -0.1378 0.2021 8370TIP3 H181684 11.275 11.309 10.655 -0.0973 1.5013 -0.3358 8370TIP3 H281685 11.183 11.215 10.581 0.6848 -1.3561 2.1353 8371TIP3 OH281686 7.507 1.296 10.324 -0.3584 -0.7544 -0.6574 8371TIP3 H181687 7.422 1.252 10.317 -1.0262 0.5668 -1.2016 8371TIP3 H281688 7.559 1.258 10.253 -0.5091 -1.5253 -0.3650 8372TIP3 OH281689 11.093 3.145 12.621 -0.3491 -0.3336 -0.0955 8372TIP3 H181690 11.030 3.214 12.602 -1.2249 -1.2690 -0.6175 8372TIP3 H281691 11.042 3.074 12.660 0.7105 -0.2739 1.4951 8373TIP3 OH281692 11.273 9.320 12.595 0.2996 0.3109 0.0069 8373TIP3 H181693 11.205 9.386 12.586 -0.6932 -0.0924 3.1154 8373TIP3 H281694 11.355 9.368 12.583 -0.4401 1.2552 -1.6220 8374TIP3 OH281695 5.063 6.037 0.544 0.4094 -0.2094 0.2401 8374TIP3 H181696 5.139 6.067 0.495 0.1651 1.2927 0.7259 8374TIP3 H281697 5.084 5.947 0.569 0.9658 -0.6586 -1.7109 8375TIP3 OH281698 3.590 1.025 8.904 0.0501 -0.4828 -0.1063 8375TIP3 H181699 3.540 1.066 8.834 0.0394 0.6345 0.5296 8375TIP3 H281700 3.658 1.089 8.926 -1.5952 0.4498 2.7665 8376TIP3 OH281701 2.044 0.693 2.215 -0.0758 -0.3061 -0.3476 8376TIP3 H181702 2.075 0.703 2.305 0.5720 1.3247 -0.7265 8376TIP3 H281703 2.089 0.615 2.183 1.3496 0.3073 0.0786 8377TIP3 OH281704 8.668 10.645 9.393 0.3052 -0.4235 0.0948 8377TIP3 H181705 8.607 10.677 9.326 1.2907 0.7129 -0.3025 8377TIP3 H281706 8.743 10.704 9.387 1.0058 -1.1502 1.2790 8378TIP3 OH281707 7.706 2.259 2.206 -0.1468 0.2440 0.1344 8378TIP3 H181708 7.788 2.274 2.253 -1.2019 0.7117 1.9046 8378TIP3 H281709 7.672 2.177 2.241 0.7432 -1.3735 -2.4472 8379TIP3 OH281710 7.501 8.211 10.910 -0.0295 -0.3815 -0.1416 8379TIP3 H181711 7.531 8.138 10.964 0.5900 -0.7645 -0.9895 8379TIP3 H281712 7.502 8.177 10.821 1.3161 0.9881 -0.6863 8380TIP3 OH281713 5.676 7.781 2.697 0.1857 -0.4829 -0.4522 8380TIP3 H181714 5.701 7.766 2.788 -2.6201 -0.1593 0.4879 8380TIP3 H281715 5.610 7.713 2.679 0.5853 -0.4442 -2.1974 8381TIP3 OH281716 5.122 8.325 10.120 -0.0914 -0.0151 -0.0694 8381TIP3 H181717 5.177 8.265 10.069 0.6463 -0.2106 0.9196 8381TIP3 H281718 5.165 8.330 10.205 -1.0168 0.7016 0.3741 8382TIP3 OH281719 1.141 0.979 0.022 0.2638 0.1469 0.0237 8382TIP3 H181720 1.086 1.057 0.018 1.7232 1.2726 0.8521 8382TIP3 H281721 1.138 0.951 0.114 0.2835 -0.3698 -0.1292 8383TIP3 OH281722 7.745 5.781 1.485 -0.1536 0.1434 0.2784 8383TIP3 H181723 7.776 5.731 1.409 -2.5647 -0.7947 -0.1866 8383TIP3 H281724 7.719 5.866 1.449 0.2864 0.3239 0.3769 8384TIP3 OH281725 5.127 2.446 13.425 0.1897 -0.4362 0.0849 8384TIP3 H181726 5.182 2.407 13.357 -0.8792 -2.3000 0.2095 8384TIP3 H281727 5.085 2.371 13.468 0.3138 0.7173 2.3782 8385TIP3 OH281728 4.507 10.807 13.464 0.0733 -0.3117 -0.3356 8385TIP3 H181729 4.419 10.788 13.433 0.2558 -0.2443 -0.8995 8385TIP3 H281730 4.536 10.882 13.411 0.3583 -0.1424 0.0509 8386TIP3 OH281731 3.194 4.914 10.430 -0.4935 -0.5289 -0.4127 8386TIP3 H181732 3.225 4.893 10.342 -0.8123 0.6611 -0.8257 8386TIP3 H281733 3.151 4.834 10.460 2.3567 -2.0882 -0.0526 8387TIP3 OH281734 0.821 4.445 13.105 -0.6112 -0.0005 -0.5625 8387TIP3 H181735 0.884 4.408 13.167 0.9706 1.2355 -1.3512 8387TIP3 H281736 0.827 4.390 13.027 -0.6421 0.0018 -0.5667 8388TIP3 OH281737 10.556 4.309 9.248 -0.0780 -0.2400 -0.3161 8388TIP3 H181738 10.604 4.227 9.240 -1.5157 -1.3652 1.6880 8388TIP3 H281739 10.492 4.307 9.177 -2.1830 -2.4446 1.4656 8389TIP3 OH281740 0.045 7.257 12.617 -0.0423 -0.5867 0.0813 8389TIP3 H181741 0.041 7.207 12.535 -0.2311 1.0539 -0.9798 8389TIP3 H281742 0.135 7.292 12.619 -0.0015 -0.7175 0.6456 8390TIP3 OH281743 6.831 1.513 10.008 -0.6139 -0.3806 -0.3631 8390TIP3 H181744 6.847 1.532 10.100 0.1174 -0.2799 -0.5031 8390TIP3 H281745 6.884 1.435 9.990 -0.7792 -0.4203 -0.6886 8391TIP3 OH281746 7.550 6.450 12.681 0.2384 -0.1822 -0.4417 8391TIP3 H181747 7.610 6.470 12.753 1.5822 -1.2322 -1.1992 8391TIP3 H281748 7.571 6.359 12.657 1.0697 0.6420 -3.2250 8392TIP3 OH281749 3.714 0.396 9.215 -0.0637 0.2599 0.3383 8392TIP3 H181750 3.705 0.344 9.295 0.3672 -0.8717 -0.3264 8392TIP3 H281751 3.640 0.368 9.160 -0.0430 0.6290 0.1171 8393TIP3 OH281752 6.280 9.554 10.979 0.2502 -0.0644 0.1651 8393TIP3 H181753 6.376 9.544 10.976 0.4222 1.4615 -0.3234 8393TIP3 H281754 6.266 9.643 11.011 -0.9956 -0.0943 -0.2396 8394TIP3 OH281755 10.234 10.076 8.550 -0.0827 0.7604 -0.1810 8394TIP3 H181756 10.275 9.994 8.576 -1.1377 -0.0530 -0.9903 8394TIP3 H281757 10.296 10.144 8.579 1.4542 -0.3612 -0.6645 8395TIP3 OH281758 5.242 1.173 11.392 0.5971 -0.4506 0.3350 8395TIP3 H181759 5.271 1.207 11.308 1.8529 -0.7488 0.6280 8395TIP3 H281760 5.147 1.164 11.383 0.5255 0.8678 -0.5520 8396TIP3 OH281761 3.102 5.355 11.298 0.0200 -0.1894 -0.8953 8396TIP3 H181762 3.167 5.292 11.329 1.4262 0.2498 -2.7768 8396TIP3 H281763 3.017 5.316 11.321 0.8919 -1.7253 -0.1464 8397TIP3 OH281764 10.131 8.187 1.738 0.4446 0.6903 -0.3450 8397TIP3 H181765 10.050 8.183 1.687 0.5565 0.5732 -0.5124 8397TIP3 H281766 10.106 8.153 1.824 0.6144 -0.5851 -0.7798 8398TIP3 OH281767 2.035 9.988 9.558 -0.6482 -0.3048 0.0136 8398TIP3 H181768 2.044 9.964 9.465 1.6714 0.8166 -0.0924 8398TIP3 H281769 1.970 9.926 9.591 -3.3817 0.7349 -2.8552 8399TIP3 OH281770 10.863 10.685 11.567 -0.5484 0.7299 0.6956 8399TIP3 H181771 10.926 10.756 11.576 0.8935 -0.5062 0.5745 8399TIP3 H281772 10.828 10.673 11.656 0.2336 0.6524 0.9955 8400TIP3 OH281773 7.605 0.360 8.501 0.1011 0.1000 -0.3558 8400TIP3 H181774 7.635 0.413 8.427 2.1443 0.9511 0.9968 8400TIP3 H281775 7.631 0.271 8.479 -0.8655 0.0500 -1.4008 8401TIP3 OH281776 10.270 0.086 8.649 -0.2100 -0.2944 0.1300 8401TIP3 H181777 10.253 -0.001 8.611 2.0990 -0.6353 -0.2603 8401TIP3 H281778 10.320 0.132 8.582 -1.1911 1.2983 0.4350 8402TIP3 OH281779 6.800 10.708 3.258 -0.3604 0.6890 0.3692 8402TIP3 H181780 6.872 10.645 3.259 -1.2443 -0.3506 -0.0945 8402TIP3 H281781 6.828 10.776 3.197 0.3370 0.4371 0.4014 8403TIP3 OH281782 7.984 0.301 9.279 -0.2399 0.2238 -0.2568 8403TIP3 H181783 8.068 0.345 9.272 -0.3199 0.2718 -1.0833 8403TIP3 H281784 7.921 0.371 9.294 -0.1238 0.1780 0.4564 8404TIP3 OH281785 5.546 1.836 10.851 0.6394 -0.1638 -0.2602 8404TIP3 H181786 5.479 1.810 10.914 -0.3935 0.5221 -1.0435 8404TIP3 H281787 5.559 1.757 10.797 -0.3733 0.0170 -0.8035 8405TIP3 OH281788 1.351 10.351 11.005 0.1417 0.0768 -0.7712 8405TIP3 H181789 1.297 10.354 10.927 -0.9910 -1.3397 -0.0790 8405TIP3 H281790 1.293 10.376 11.077 0.7181 -0.2618 -0.1661 8406TIP3 OH281791 7.047 6.784 10.117 0.1783 -0.4294 0.6789 8406TIP3 H181792 7.045 6.723 10.191 1.9757 1.5061 2.4812 8406TIP3 H281793 6.985 6.853 10.141 -1.5472 -1.2510 -1.1508 8407TIP3 OH281794 7.952 3.945 10.255 -0.7707 0.6692 -0.1790 8407TIP3 H181795 7.996 3.880 10.200 -1.2677 -0.5893 0.8516 8407TIP3 H281796 7.978 3.923 10.344 -2.6238 0.5389 0.3646 8408TIP3 OH281797 6.853 8.359 2.575 0.3766 -0.3537 -0.0581 8408TIP3 H181798 6.783 8.374 2.511 0.3523 0.2379 0.0990 8408TIP3 H281799 6.821 8.400 2.655 -0.5775 -2.9942 1.0090 8409TIP3 OH281800 8.011 1.444 10.494 -0.1434 -0.6555 -0.4600 8409TIP3 H181801 8.034 1.528 10.534 0.3953 -0.2408 -1.5886 8409TIP3 H281802 7.951 1.466 10.423 -1.0001 -1.3690 0.0183 8410TIP3 OH281803 4.679 10.660 0.892 -0.3591 0.9531 -0.2429 8410TIP3 H181804 4.599 10.640 0.844 0.0048 -0.0039 -0.4689 8410TIP3 H281805 4.745 10.676 0.824 0.0861 -0.1221 -0.0874 8411TIP3 OH281806 10.207 10.548 8.717 0.0383 0.5066 0.3212 8411TIP3 H181807 10.253 10.464 8.714 -0.1082 0.4395 -0.9015 8411TIP3 H281808 10.222 10.581 8.805 -0.3676 -1.0623 1.0074 8412TIP3 OH281809 6.260 0.323 12.355 -0.4110 0.6655 -0.9113 8412TIP3 H181810 6.283 0.416 12.353 1.6266 0.2088 -2.5034 8412TIP3 H281811 6.180 0.319 12.407 0.6221 3.0491 1.1113 8413TIP3 OH281812 9.238 1.228 9.456 -0.6077 -0.2428 0.5922 8413TIP3 H181813 9.333 1.223 9.454 -0.5839 -0.8283 1.8878 8413TIP3 H281814 9.209 1.136 9.454 -1.0676 -0.1460 1.8093 8414TIP3 OH281815 11.316 11.448 11.079 0.0375 0.3601 0.2422 8414TIP3 H181816 11.268 11.492 11.149 0.6794 -1.8556 2.1890 8414TIP3 H281817 11.262 11.372 11.057 -0.2145 1.0754 -1.8271 8415TIP3 OH281818 7.597 6.915 0.178 -0.2576 -0.3340 -0.2822 8415TIP3 H181819 7.508 6.883 0.160 -0.4594 -1.0631 1.7301 8415TIP3 H281820 7.654 6.860 0.124 -0.9036 -1.3287 0.0152 8416TIP3 OH281821 9.809 6.828 11.131 0.1805 0.6948 -0.5206 8416TIP3 H181822 9.876 6.781 11.182 -0.3636 0.9401 0.4363 8416TIP3 H281823 9.741 6.763 11.117 0.3700 0.6025 -1.0208 8417TIP3 OH281824 5.735 9.017 13.505 -0.0111 -0.6776 0.1432 8417TIP3 H181825 5.698 8.929 13.510 -0.9607 -0.2459 1.2945 8417TIP3 H281826 5.775 9.030 13.591 -2.5703 1.1089 1.1751 8418TIP3 OH281827 4.633 6.486 11.802 -0.0913 -0.1274 0.0971 8418TIP3 H181828 4.616 6.397 11.771 -2.1871 -0.4194 1.8150 8418TIP3 H281829 4.729 6.491 11.810 0.0283 -2.6474 1.0554 8419TIP3 OH281830 8.038 3.163 10.273 0.8926 -0.2821 0.6834 8419TIP3 H181831 8.099 3.118 10.333 1.5377 0.1967 0.3941 8419TIP3 H281832 7.959 3.175 10.325 -0.4782 -4.4418 -0.0853 8420TIP3 OH281833 6.168 10.542 9.312 0.0746 -0.1403 0.3573 8420TIP3 H181834 6.135 10.484 9.243 -1.0155 1.6669 -0.7268 8420TIP3 H281835 6.262 10.546 9.296 0.1474 -1.4197 0.3353 8421TIP3 OH281836 4.658 11.199 0.435 -0.8023 0.3091 0.1206 8421TIP3 H181837 4.676 11.245 0.353 -1.0160 0.4816 0.1697 8421TIP3 H281838 4.741 11.157 0.457 0.0112 2.2800 1.1048 8422TIP3 OH281839 0.831 7.095 10.731 -0.6884 -0.1323 0.5756 8422TIP3 H181840 0.925 7.103 10.744 0.0561 -2.7587 -2.0961 8422TIP3 H281841 0.806 7.176 10.685 0.6660 -0.2508 -0.4128 8423TIP3 OH281842 3.137 9.965 3.016 0.3693 -0.4429 -0.3511 8423TIP3 H181843 3.189 10.003 3.087 -0.1335 1.0193 -0.7098 8423TIP3 H281844 3.188 9.985 2.937 1.4839 -3.0328 -0.3744 8424TIP3 OH281845 7.472 9.534 2.453 -0.0638 0.1924 -0.3613 8424TIP3 H181846 7.505 9.567 2.536 0.4800 -0.5344 -0.2867 8424TIP3 H281847 7.385 9.573 2.445 0.8172 2.2331 -0.6194 8425TIP3 OH281848 9.713 1.797 8.048 0.2224 0.1764 -0.0857 8425TIP3 H181849 9.788 1.754 8.087 -0.7236 -0.7907 0.7335 8425TIP3 H281850 9.681 1.734 7.982 0.1753 0.6135 -0.4877 8426TIP3 OH281851 3.979 10.033 12.020 0.1320 -0.2785 0.3517 8426TIP3 H181852 4.006 10.107 11.967 -0.0832 -1.1793 -1.0765 8426TIP3 H281853 4.046 9.966 12.004 -0.7443 -1.0918 -0.0071 8427TIP3 OH281854 9.541 10.512 2.064 -0.0931 -0.2431 0.3398 8427TIP3 H181855 9.625 10.546 2.097 1.6438 -1.5811 -2.2932 8427TIP3 H281856 9.524 10.435 2.117 0.4872 -0.0887 0.7567 8428TIP3 OH281857 8.625 4.001 12.529 -0.7790 -0.3727 -0.0163 8428TIP3 H181858 8.650 4.084 12.570 0.8802 -1.0138 0.3548 8428TIP3 H281859 8.612 3.941 12.602 0.6619 -1.1093 -0.3240 8429TIP3 OH281860 10.292 9.224 10.737 0.3705 0.1108 -0.0214 8429TIP3 H181861 10.217 9.198 10.683 -0.0264 1.1331 0.0159 8429TIP3 H281862 10.362 9.240 10.674 0.0323 0.8845 -0.2229 8430TIP3 OH281863 6.942 10.702 10.418 0.2698 -0.8931 -0.3948 8430TIP3 H181864 7.007 10.771 10.433 1.9966 -2.0537 -2.1604 8430TIP3 H281865 6.985 10.621 10.444 -1.6725 -1.4221 1.4661 8431TIP3 OH281866 5.548 0.484 10.914 0.0212 -0.3214 0.2573 8431TIP3 H181867 5.504 0.483 10.999 1.8242 -0.3983 1.2340 8431TIP3 H281868 5.599 0.403 10.913 -0.3196 -0.5367 -1.1054 8432TIP3 OH281869 8.422 1.970 11.213 0.6476 -0.2212 0.4698 8432TIP3 H181870 8.388 1.953 11.301 -0.2020 0.1567 0.2191 8432TIP3 H281871 8.417 1.886 11.168 -0.2892 -0.0988 0.3267 8433TIP3 OH281872 2.022 4.371 11.203 0.1352 0.3012 0.0115 8433TIP3 H181873 1.944 4.424 11.220 -0.5827 -0.5126 -0.6233 8433TIP3 H281874 1.994 4.281 11.221 1.6632 0.1867 2.2533 8434TIP3 OH281875 0.754 6.798 8.917 0.5608 0.1538 -0.7860 8434TIP3 H181876 0.742 6.847 8.999 -0.6271 -0.5430 -0.5228 8434TIP3 H281877 0.770 6.865 8.851 -0.2067 0.8459 -0.2850 8435TIP3 OH281878 4.579 11.006 3.722 -0.1953 0.1271 0.5140 8435TIP3 H181879 4.672 10.981 3.720 -0.4579 -0.8633 0.0948 8435TIP3 H281880 4.548 10.991 3.633 -0.8862 -0.0648 0.7802 8436TIP3 OH281881 9.134 7.847 1.791 -0.3044 0.2411 0.1849 8436TIP3 H181882 9.101 7.803 1.869 -1.2026 0.1153 -0.2494 8436TIP3 H281883 9.125 7.940 1.811 0.7759 0.2380 0.7618 8437TIP3 OH281884 7.255 1.562 0.956 -0.2840 0.5528 -0.3622 8437TIP3 H181885 7.310 1.532 0.884 -0.6756 -0.7574 -0.1459 8437TIP3 H281886 7.175 1.510 0.948 -0.5347 0.7517 0.7212 8438TIP3 OH281887 8.851 8.292 13.395 -0.5384 -0.1857 0.8315 8438TIP3 H181888 8.944 8.274 13.390 -0.4400 0.4021 0.4505 8438TIP3 H281889 8.840 8.377 13.352 -1.5580 -1.3052 -1.2915 8439TIP3 OH281890 7.984 2.907 -0.004 0.2318 -0.4442 -0.5159 8439TIP3 H181891 8.021 2.818 -0.002 1.6268 0.1177 -0.2339 8439TIP3 H281892 7.949 2.920 0.084 -1.1820 -1.1773 -0.9380 8440TIP3 OH281893 1.589 7.016 13.579 0.3600 -0.0634 -0.3457 8440TIP3 H181894 1.566 7.008 13.486 0.6627 1.3377 -0.5744 8440TIP3 H281895 1.607 6.926 13.607 -0.1887 -0.5657 -1.5214 8441TIP3 OH281896 1.764 2.198 0.322 0.3664 0.5552 0.2167 8441TIP3 H181897 1.748 2.255 0.247 0.2884 -0.3352 -0.4569 8441TIP3 H281898 1.816 2.252 0.381 3.1088 0.3501 -1.8036 8442TIP3 OH281899 9.084 2.796 4.026 -0.4422 -0.3246 -0.3093 8442TIP3 H181900 9.090 2.766 3.935 -1.0771 0.1151 -0.4985 8442TIP3 H281901 9.003 2.758 4.059 -1.8631 2.0538 -0.8928 8443TIP3 OH281902 8.090 0.579 9.076 0.0125 -0.2018 -0.1646 8443TIP3 H181903 8.163 0.534 9.120 1.7921 0.9299 -1.7727 8443TIP3 H281904 8.047 0.511 9.025 0.8644 -0.6272 -0.3280 8444TIP3 OH281905 0.623 2.805 3.001 -0.4532 -0.5248 -0.3104 8444TIP3 H181906 0.683 2.797 2.927 -0.4979 -0.9267 -0.3020 8444TIP3 H281907 0.613 2.716 3.034 1.7003 -0.0594 1.8783 8445TIP3 OH281908 0.975 9.331 1.572 0.2486 -0.3584 -0.3129 8445TIP3 H181909 0.966 9.380 1.490 0.9852 0.2606 -0.0340 8445TIP3 H281910 1.052 9.275 1.559 -0.2313 -1.0073 -0.4079 8446TIP3 OH281911 6.600 10.922 9.027 -0.4728 0.0354 0.1646 8446TIP3 H181912 6.627 10.991 9.088 -0.5748 -0.2743 0.5618 8446TIP3 H281913 6.538 10.965 8.968 -0.2578 0.3743 0.1827 8447TIP3 OH281914 0.802 1.924 11.445 -0.5205 -1.0627 0.0428 8447TIP3 H181915 0.821 1.831 11.436 0.9956 -0.6571 -1.4725 8447TIP3 H281916 0.885 1.963 11.474 -1.1079 -0.1603 0.5702 8448TIP3 OH281917 8.071 0.711 12.052 -0.2697 0.0979 0.0204 8448TIP3 H181918 8.020 0.701 11.972 0.8051 -0.7757 -0.5847 8448TIP3 H281919 8.143 0.769 12.027 -0.1426 0.1328 0.4635 8449TIP3 OH281920 3.153 0.681 11.570 -0.3424 0.5378 0.3195 8449TIP3 H181921 3.145 0.759 11.625 -1.4110 1.4434 -1.0669 8449TIP3 H281922 3.068 0.672 11.528 0.6559 0.3284 -1.7756 8450TIP3 OH281923 9.550 10.664 1.107 -0.3972 0.0165 -0.2251 8450TIP3 H181924 9.517 10.574 1.105 0.7604 -0.4212 -0.5454 8450TIP3 H281925 9.592 10.676 1.022 -0.6311 0.9052 -0.2272 8451TIP3 OH281926 7.960 8.481 8.913 -0.3044 -0.2374 -0.4142 8451TIP3 H181927 7.890 8.480 8.848 -0.0809 2.1170 -0.8025 8451TIP3 H281928 8.033 8.525 8.869 -0.5365 2.5374 1.6534 8452TIP3 OH281929 1.467 10.083 11.335 0.4415 0.0030 -0.3391 8452TIP3 H181930 1.521 10.044 11.267 0.2038 0.5795 -0.8659 8452TIP3 H281931 1.478 10.178 11.323 2.2554 0.1745 1.8784 8453TIP3 OH281932 8.857 7.174 11.075 -0.1837 0.3861 0.3734 8453TIP3 H181933 8.860 7.269 11.086 -1.1082 0.4347 0.2562 8453TIP3 H281934 8.786 7.145 11.132 -1.2970 0.0142 -1.1286 8454TIP3 OH281935 5.786 10.739 9.255 -0.2541 0.4498 0.1315 8454TIP3 H181936 5.826 10.657 9.227 0.4012 0.5745 0.6799 8454TIP3 H281937 5.694 10.730 9.230 -0.9927 -1.8460 3.0345 8455TIP3 OH281938 8.505 0.291 12.931 -0.6167 -0.1527 1.2303 8455TIP3 H181939 8.481 0.363 12.872 -0.7587 0.3401 1.8847 8455TIP3 H281940 8.468 0.213 12.890 -1.6560 0.3300 1.2181 8456TIP3 OH281941 0.921 8.247 9.351 -0.0857 -0.4959 -0.0250 8456TIP3 H181942 0.899 8.213 9.438 2.2173 1.0523 1.2862 8456TIP3 H281943 0.907 8.341 9.358 0.7009 -0.2815 -1.1391 8457TIP3 OH281944 6.840 1.736 9.696 -0.3307 0.2754 -0.6987 8457TIP3 H181945 6.776 1.667 9.714 2.4783 -2.6967 -1.1338 8457TIP3 H281946 6.866 1.720 9.605 1.0715 1.3426 -0.5074 8458TIP3 OH281947 9.684 4.886 9.833 -0.4984 -0.3200 0.6357 8458TIP3 H181948 9.693 4.816 9.768 -1.2039 1.3938 -1.4271 8458TIP3 H281949 9.773 4.903 9.864 -0.0948 -0.9144 -0.1693 8459TIP3 OH281950 3.897 9.519 10.859 -0.2530 -0.9740 -0.5682 8459TIP3 H181951 3.845 9.531 10.938 0.0132 -3.7694 0.1345 8459TIP3 H281952 3.837 9.540 10.788 -0.5715 1.3334 0.3071 8460TIP3 OH281953 6.805 10.165 10.496 -0.3690 -0.2852 0.0249 8460TIP3 H181954 6.887 10.191 10.538 -0.7914 0.2806 0.5046 8460TIP3 H281955 6.828 10.086 10.446 0.7807 0.5809 -0.8885 8461TIP3 OH281956 6.935 6.316 8.842 0.3160 0.3631 0.2799 8461TIP3 H181957 6.990 6.243 8.816 1.1077 0.3415 1.9348 8461TIP3 H281958 6.887 6.285 8.919 -2.2756 0.2821 -1.2461 8462TIP3 OH281959 1.775 5.970 10.825 -0.0880 0.5955 0.3976 8462TIP3 H181960 1.852 5.913 10.831 -0.0843 0.2658 -1.8871 8462TIP3 H281961 1.745 5.979 10.916 1.4952 -0.8316 1.1271 8463TIP3 OH281962 9.650 7.221 10.890 -0.3310 -0.4892 0.8418 8463TIP3 H181963 9.575 7.170 10.859 1.0353 -0.7926 -2.3676 8463TIP3 H281964 9.726 7.168 10.867 1.0417 1.8043 -0.2527 8464TIP3 OH281965 1.918 3.165 0.952 -0.6973 0.0056 -0.4387 8464TIP3 H181966 1.833 3.184 0.992 -1.1059 0.1130 -1.3502 8464TIP3 H281967 1.902 3.168 0.858 -0.0540 -1.6111 -0.6251 8465TIP3 OH281968 11.560 9.006 9.422 0.2916 0.0856 0.4854 8465TIP3 H181969 11.537 9.024 9.513 -0.9551 0.0792 0.1896 8465TIP3 H281970 11.553 8.911 9.414 -1.1547 0.1931 0.0245 8466TIP3 OH281971 7.982 0.150 11.141 -0.2945 0.0378 0.0885 8466TIP3 H181972 8.027 0.069 11.119 2.3502 1.0362 1.3308 8466TIP3 H281973 7.955 0.138 11.233 -0.3822 0.3737 0.1082 8467TIP3 OH281974 8.960 2.812 0.308 0.8918 -0.6276 -0.0159 8467TIP3 H181975 8.980 2.887 0.252 2.8124 -0.8763 0.2533 8467TIP3 H281976 8.939 2.849 0.393 2.2309 -0.3673 0.2263 8468TIP3 OH281977 6.901 5.605 8.395 0.5679 -0.2682 0.0520 8468TIP3 H181978 6.827 5.551 8.368 0.0293 -1.8092 3.9667 8468TIP3 H281979 6.978 5.553 8.373 0.1458 -1.5762 1.5232 8469TIP3 OH281980 8.773 11.197 9.587 0.4177 -0.1273 0.3425 8469TIP3 H181981 8.790 11.250 9.509 -2.5692 -0.2150 -0.5142 8469TIP3 H281982 8.714 11.250 9.640 0.0699 -1.2375 1.1145 8470TIP3 OH281983 6.180 9.287 10.281 -0.1282 -0.4012 0.3990 8470TIP3 H181984 6.093 9.247 10.291 0.6369 -2.0085 0.8659 8470TIP3 H281985 6.174 9.335 10.198 -0.4955 -3.2340 -1.3350 8471TIP3 OH281986 4.707 0.851 12.798 -0.0719 -0.1516 0.4027 8471TIP3 H181987 4.688 0.930 12.848 -0.1291 0.2313 -0.2175 8471TIP3 H281988 4.646 0.786 12.831 -1.0447 0.4796 -0.1137 8472TIP3 OH281989 7.997 6.152 1.974 0.1061 -0.6798 -0.0653 8472TIP3 H181990 8.069 6.203 1.937 -0.1085 -0.5580 -0.3128 8472TIP3 H281991 7.966 6.098 1.902 0.2027 -1.0170 0.1439 8473TIP3 OH281992 7.794 6.671 0.101 -0.3027 0.6073 0.2901 8473TIP3 H181993 7.861 6.704 0.161 0.5394 -0.4532 -0.0345 8473TIP3 H281994 7.816 6.709 0.016 0.1371 -0.0563 0.1008 8474TIP3 OH281995 7.772 1.404 8.327 -0.3705 0.2904 -0.2026 8474TIP3 H181996 7.855 1.435 8.362 -0.9346 2.3144 -0.5007 8474TIP3 H281997 7.787 1.398 8.233 -0.7072 1.2048 -0.3202 8475TIP3 OH281998 10.806 7.900 1.956 -0.1147 -0.2171 0.5915 8475TIP3 H181999 10.798 7.961 2.030 -0.4378 0.5124 -0.0230 8475TIP3 H282000 10.873 7.940 1.899 1.5041 -1.7135 1.3581 8476TIP3 OH282001 2.314 6.273 11.773 -0.3934 0.0127 0.1401 8476TIP3 H182002 2.251 6.219 11.726 0.4368 -0.1131 -0.8639 8476TIP3 H282003 2.279 6.362 11.766 -1.5145 -0.2916 1.3932 8477TIP3 OH282004 2.927 9.584 4.300 0.6099 1.1571 0.6036 8477TIP3 H182005 2.871 9.647 4.254 0.2435 0.1501 -0.3704 8477TIP3 H282006 3.015 9.605 4.269 0.2999 0.0622 -1.1428 8478TIP3 OH282007 6.589 1.026 2.472 0.1140 0.5630 -0.0594 8478TIP3 H182008 6.538 0.973 2.534 1.6672 -0.4046 0.4333 8478TIP3 H282009 6.628 0.962 2.413 3.4880 0.8705 1.6058 8479TIP3 OH282010 9.757 4.018 9.518 -0.3133 0.4569 0.8035 8479TIP3 H182011 9.721 4.090 9.570 0.2647 0.1243 1.6859 8479TIP3 H282012 9.701 4.015 9.440 -2.0246 0.1622 1.9816 8480TIP3 OH282013 7.079 11.428 8.417 0.4555 0.0958 0.4096 8480TIP3 H182014 7.087 11.355 8.479 -1.1118 -0.2012 0.2999 8480TIP3 H282015 7.095 11.388 8.331 1.3670 0.2525 0.4993 8481TIP3 OH282016 10.215 10.897 12.192 0.2179 0.7669 -0.1213 8481TIP3 H182017 10.183 10.917 12.280 -0.5664 1.0286 -0.4651 8481TIP3 H282018 10.188 10.807 12.175 2.7857 -0.3222 0.9823 8482TIP3 OH282019 6.387 3.644 10.911 0.8727 0.4551 0.1550 8482TIP3 H182020 6.305 3.650 10.862 -0.2174 0.0530 1.8239 8482TIP3 H282021 6.386 3.719 10.970 0.7485 -0.5849 1.5248 8483TIP3 OH282022 8.480 0.565 10.133 -0.7676 0.0598 -0.4651 8483TIP3 H182023 8.406 0.542 10.189 0.9264 -1.3214 1.3365 8483TIP3 H282024 8.461 0.521 10.049 -1.9845 -0.2397 -0.0551 8484TIP3 OH282025 6.885 10.379 1.438 0.4814 -0.2171 -0.5000 8484TIP3 H182026 6.885 10.428 1.355 1.7814 2.9766 1.1938 8484TIP3 H282027 6.976 10.351 1.449 0.2006 -1.0955 -0.3968 8485TIP3 OH282028 3.793 1.803 11.707 -0.3568 -0.8455 -0.2201 8485TIP3 H182029 3.716 1.816 11.763 -1.2839 -1.4261 -1.3077 8485TIP3 H282030 3.853 1.751 11.760 -0.7155 -0.4030 0.6441 8486TIP3 OH282031 7.402 10.494 1.092 -0.4853 -0.0668 0.1407 8486TIP3 H182032 7.450 10.559 1.144 1.1777 0.7880 -2.2689 8486TIP3 H282033 7.465 10.467 1.024 -2.4756 -1.1747 -1.3630 8487TIP3 OH282034 6.918 11.130 0.411 -0.3010 0.0605 0.7947 8487TIP3 H182035 6.829 11.107 0.436 0.1235 -0.6009 1.7631 8487TIP3 H282036 6.922 11.225 0.419 -0.9625 0.1117 0.5754 8488TIP3 OH282037 9.296 9.092 12.741 0.0833 0.0351 0.2078 8488TIP3 H182038 9.292 9.185 12.765 -0.9767 0.2982 -0.8959 8488TIP3 H282039 9.216 9.076 12.692 0.1221 -1.5449 0.5963 8489TIP3 OH282040 4.195 0.249 9.287 0.0091 -0.1338 0.1473 8489TIP3 H182041 4.196 0.261 9.192 1.4630 0.3732 0.2014 8489TIP3 H282042 4.134 0.177 9.301 0.3316 -0.7193 -1.2482 8490TIP3 OH282043 10.684 4.121 12.821 -0.1157 0.0700 -0.3415 8490TIP3 H182044 10.651 4.032 12.835 -0.9577 0.3928 -0.2440 8490TIP3 H282045 10.644 4.148 12.739 1.0410 -0.0493 -0.9687 8491TIP3 OH282046 5.411 6.416 1.602 0.6443 -0.3026 0.1088 8491TIP3 H182047 5.413 6.498 1.551 -3.0921 0.8736 1.5048 8491TIP3 H282048 5.411 6.347 1.536 -1.7358 1.0865 -1.4932 8492TIP3 OH282049 11.241 6.570 10.552 -0.0796 0.2402 -0.4761 8492TIP3 H182050 11.241 6.494 10.610 0.8626 -0.2052 -1.0424 8492TIP3 H282051 11.227 6.645 10.611 -0.7563 -0.3283 0.1125 8493TIP3 OH282052 5.612 7.967 13.489 -0.0124 -0.4030 0.4586 8493TIP3 H182053 5.645 7.963 13.399 0.3183 -1.5281 0.6173 8493TIP3 H282054 5.677 8.020 13.536 0.6288 -1.1046 0.3695 8494TIP3 OH282055 1.021 8.525 12.582 -0.6952 0.6974 0.3965 8494TIP3 H182056 1.037 8.431 12.581 3.0713 1.1220 2.3622 8494TIP3 H282057 0.967 8.539 12.659 0.5079 0.2582 1.3589 8495TIP3 OH282058 6.028 6.789 10.873 -0.6306 -0.4097 -0.1385 8495TIP3 H182059 5.994 6.714 10.923 -0.4639 -0.5963 -0.3010 8495TIP3 H282060 5.952 6.823 10.826 -0.2202 -2.1921 -2.2570 8496TIP3 OH282061 8.993 6.172 11.302 0.0071 0.0925 0.3263 8496TIP3 H182062 8.957 6.123 11.228 -1.5467 2.0962 -0.3482 8496TIP3 H282063 8.929 6.160 11.373 0.2791 0.1016 0.5760 8497TIP3 OH282064 0.150 1.035 12.146 0.5906 -0.0025 0.0193 8497TIP3 H182065 0.225 1.018 12.089 1.9293 2.0340 1.0405 8497TIP3 H282066 0.186 1.031 12.235 -0.4770 1.1211 0.5387 8498TIP3 OH282067 0.071 7.151 13.130 -0.1671 0.0969 -0.2325 8498TIP3 H182068 -0.007 7.103 13.159 -0.5606 0.8849 0.0495 8498TIP3 H282069 0.131 7.083 13.101 -0.7112 -0.5697 0.1574 8499TIP3 OH282070 10.171 4.081 9.863 -0.0667 0.4996 -0.6040 8499TIP3 H182071 10.231 4.046 9.797 -0.4772 1.1938 -1.3809 8499TIP3 H282072 10.187 4.176 9.861 0.3224 0.4733 0.7244 8500TIP3 OH282073 5.498 9.581 9.904 0.4837 -0.4877 0.0765 8500TIP3 H182074 5.474 9.642 9.834 1.9152 0.4832 0.3937 8500TIP3 H282075 5.439 9.507 9.893 -0.9205 0.7021 -0.6794 8501TIP3 OH282076 10.341 1.535 10.357 0.2264 -0.2155 -0.0765 8501TIP3 H182077 10.418 1.554 10.411 0.5110 0.3425 -0.6666 8501TIP3 H282078 10.289 1.615 10.360 -0.6258 -0.7742 0.7680 8502TIP3 OH282079 1.410 8.103 9.950 0.2967 0.7014 -0.2339 8502TIP3 H182080 1.483 8.091 10.012 -1.1736 1.5004 1.7556 8502TIP3 H282081 1.430 8.185 9.905 1.4964 0.0031 -1.0189 8503TIP3 OH282082 6.462 0.755 12.954 -0.0024 0.3924 0.1306 8503TIP3 H182083 6.450 0.779 12.862 -1.1671 -0.4190 0.0546 8503TIP3 H282084 6.539 0.697 12.953 -0.4393 -0.1956 -0.4413 8504TIP3 OH282085 10.010 3.184 11.480 0.4619 0.9187 0.4156 8504TIP3 H182086 9.965 3.249 11.534 -0.3360 1.3124 -0.6827 8504TIP3 H282087 9.940 3.124 11.452 0.6396 1.3535 -1.0574 8505TIP3 OH282088 7.266 3.052 13.129 -0.3484 -0.5858 -0.1012 8505TIP3 H182089 7.250 3.095 13.045 0.6904 -0.3842 -0.2144 8505TIP3 H282090 7.195 2.989 13.138 -0.4653 -0.6202 -1.1330 8506TIP3 OH282091 10.382 6.093 11.383 -0.6698 0.2658 0.0372 8506TIP3 H182092 10.361 6.106 11.291 -0.8988 -0.2981 0.0045 8506TIP3 H282093 10.468 6.134 11.395 -0.7411 0.5336 -0.3737 8507TIP3 OH282094 8.717 8.842 13.022 0.0341 -0.0557 -0.3279 8507TIP3 H182095 8.671 8.896 12.957 -0.0422 0.2142 -0.0498 8507TIP3 H282096 8.739 8.903 13.092 -0.9647 -0.5932 0.4661 8508TIP3 OH282097 1.268 9.987 10.645 -0.3180 -0.3340 -0.9136 8508TIP3 H182098 1.319 9.927 10.699 -0.7908 1.1673 1.3285 8508TIP3 H282099 1.179 9.951 10.647 -0.8454 0.9024 1.3514 8509TIP3 OH282100 11.164 5.097 11.689 0.0618 0.0063 -0.0926 8509TIP3 H182101 11.172 5.192 11.680 -0.2736 -0.0115 -0.6200 8509TIP3 H282102 11.095 5.072 11.628 -1.3843 -0.3080 1.5775 8510TIP3 OH282103 10.085 6.243 13.040 -0.0794 -0.0259 -0.1367 8510TIP3 H182104 10.142 6.172 13.010 -1.4533 0.3354 -4.1309 8510TIP3 H282105 9.996 6.212 13.022 -1.0455 0.8683 2.5852 8511TIP3 OH282106 7.525 3.441 10.143 0.4150 -0.0551 -0.4118 8511TIP3 H182107 7.498 3.391 10.066 -0.2577 2.2540 -1.7798 8511TIP3 H282108 7.455 3.426 10.207 -0.3106 -0.0664 -1.1835 8512TIP3 OH282109 1.561 10.711 12.953 -0.3880 -0.3788 0.4082 8512TIP3 H182110 1.532 10.776 13.017 -0.2202 -0.0453 0.1550 8512TIP3 H282111 1.608 10.645 13.004 -1.4334 -0.8363 0.7988 8513TIP3 OH282112 5.452 8.752 12.228 0.1967 0.1087 0.5512 8513TIP3 H182113 5.484 8.701 12.303 0.7229 -0.3498 0.0289 8513TIP3 H282114 5.530 8.793 12.192 0.1493 -0.6311 -0.4468 8514TIP3 OH282115 8.986 1.130 11.304 0.0954 0.0506 -0.1067 8514TIP3 H182116 9.022 1.169 11.224 0.3140 -1.5907 -0.8490 8514TIP3 H282117 9.062 1.099 11.352 0.0685 2.1378 1.4097 8515TIP3 OH282118 5.869 3.159 11.356 0.4063 -0.0974 0.0929 8515TIP3 H182119 5.957 3.135 11.386 0.2451 0.0203 0.6744 8515TIP3 H282120 5.813 3.089 11.387 0.0015 0.7767 1.4312 8516TIP3 OH282121 3.661 6.890 3.196 -0.4239 -0.3368 0.0473 8516TIP3 H182122 3.593 6.823 3.206 0.1481 -1.2780 -1.7977 8516TIP3 H282123 3.635 6.960 3.255 -3.2042 -0.5200 -0.8245 8517TIP3 OH282124 7.917 5.366 12.123 -0.3662 -0.2403 -0.3325 8517TIP3 H182125 7.874 5.438 12.076 -1.5851 -1.1549 -0.6828 8517TIP3 H282126 7.873 5.364 12.208 1.1471 0.7696 0.5166 8518TIP3 OH282127 0.746 10.398 9.635 0.2444 0.6695 -0.1084 8518TIP3 H182128 0.687 10.465 9.600 -1.3788 -0.8704 -0.4472 8518TIP3 H282129 0.816 10.391 9.570 1.1984 2.9346 0.5755 8519TIP3 OH282130 1.498 9.354 10.471 0.6435 -0.3529 0.1426 8519TIP3 H182131 1.407 9.338 10.445 0.8309 -0.9768 -0.1506 8519TIP3 H282132 1.550 9.311 10.403 1.1532 -1.3623 1.1462 8520TIP3 OH282133 0.654 2.011 2.949 0.2602 -0.0390 -0.1780 8520TIP3 H182134 0.599 2.087 2.969 -1.4200 -0.8820 -1.3723 8520TIP3 H282135 0.605 1.962 2.883 1.9295 -1.4668 -0.4410 8521TIP3 OH282136 10.546 3.653 12.326 0.1208 -0.1025 -0.1069 8521TIP3 H182137 10.638 3.627 12.324 0.3093 0.5447 -0.2527 8521TIP3 H282138 10.521 3.649 12.418 0.5080 0.4294 0.0232 8522TIP3 OH282139 7.355 11.290 1.628 0.0073 0.2143 -0.2415 8522TIP3 H182140 7.408 11.354 1.676 -0.5332 0.4046 0.1152 8522TIP3 H282141 7.340 11.331 1.543 -2.0473 1.5368 0.6599 8523TIP3 OH282142 1.879 9.989 0.919 -0.0401 0.2536 -0.1915 8523TIP3 H182143 1.951 10.051 0.921 -0.1036 0.3261 -0.1320 8523TIP3 H282144 1.866 9.964 1.010 0.3561 -0.2790 -0.2761 8524TIP3 OH282145 10.130 10.483 3.698 -0.0217 -0.5723 -0.2478 8524TIP3 H182146 10.088 10.544 3.758 1.2878 0.3657 -0.2520 8524TIP3 H282147 10.068 10.476 3.624 -0.6905 -0.1293 0.2606 8525TIP3 OH282148 9.029 9.316 11.283 -0.8786 0.5630 -0.2756 8525TIP3 H182149 9.003 9.273 11.364 -2.7968 1.7648 -0.1611 8525TIP3 H282150 8.949 9.360 11.254 0.4112 2.2533 -1.4663 8526TIP3 OH282151 11.472 3.961 9.888 0.1761 -0.4623 0.1903 8526TIP3 H182152 11.543 4.024 9.875 0.3498 0.0968 3.1191 8526TIP3 H282153 11.511 3.877 9.863 1.6849 -0.0765 1.0797 8527TIP3 OH282154 1.760 1.885 12.972 -0.4552 -0.0400 0.3787 8527TIP3 H182155 1.706 1.947 13.021 0.6984 2.1083 -0.9197 8527TIP3 H282156 1.698 1.837 12.918 -1.2400 1.6252 -0.2810 8528TIP3 OH282157 6.786 5.350 13.420 0.1600 0.7073 -1.0325 8528TIP3 H182158 6.782 5.444 13.434 0.3008 0.3171 2.3474 8528TIP3 H282159 6.694 5.323 13.415 0.0882 0.8615 -0.5658 8529TIP3 OH282160 9.676 9.819 4.593 -0.3645 0.4032 0.4144 8529TIP3 H182161 9.716 9.738 4.562 0.7264 0.9329 0.3779 8529TIP3 H282162 9.707 9.886 4.531 1.6953 1.4488 2.4034 8530TIP3 OH282163 9.572 9.032 12.674 0.3867 -0.6133 0.1764 8530TIP3 H182164 9.508 9.063 12.739 -0.3889 0.7225 -1.1644 8530TIP3 H282165 9.520 8.984 12.610 0.7342 0.2625 -0.7954 8531TIP3 OH282166 1.110 3.219 9.755 0.0843 -0.5348 -0.0423 8531TIP3 H182167 1.148 3.307 9.756 -1.2808 0.0750 -0.1677 8531TIP3 H282168 1.172 3.166 9.805 0.1626 0.8381 1.4023 8532TIP3 OH282169 1.890 10.492 4.678 -0.7890 -0.5750 -0.0893 8532TIP3 H182170 1.823 10.521 4.739 -0.6601 1.4103 -0.8239 8532TIP3 H282171 1.972 10.523 4.716 -0.5672 -0.5530 -0.5832 8533TIP3 OH282172 0.669 10.989 10.026 0.4645 0.1440 0.3180 8533TIP3 H182173 0.693 10.969 10.116 0.9495 0.9780 0.3816 8533TIP3 H282174 0.710 11.074 10.008 -1.7597 1.2525 0.1620 8534TIP3 OH282175 0.126 0.155 11.210 -0.0803 -0.1662 -0.2918 8534TIP3 H182176 0.198 0.134 11.150 0.0379 1.2020 -0.6653 8534TIP3 H282177 0.069 0.079 11.205 1.1304 -1.1181 -0.2900 8535TIP3 OH282178 11.578 8.489 0.555 -0.9786 -0.8234 -0.2601 8535TIP3 H182179 11.550 8.398 0.566 -0.4378 -0.8980 0.6041 8535TIP3 H282180 11.498 8.537 0.535 -1.2715 -1.4857 -0.6780 8536TIP3 OH282181 11.055 1.139 2.073 0.5878 0.4143 0.0280 8536TIP3 H182182 11.004 1.132 2.153 0.0402 1.0592 -0.2563 8536TIP3 H282183 10.989 1.139 2.003 1.0824 -0.7776 -0.4684 8537TIP3 OH282184 11.143 6.980 13.344 -0.8109 0.4465 -0.0056 8537TIP3 H182185 11.199 7.055 13.327 0.0245 0.5411 2.6027 8537TIP3 H282186 11.063 6.997 13.296 0.2131 1.8655 -1.2864 8538TIP3 OH282187 11.577 7.709 2.410 0.1471 0.0741 0.1582 8538TIP3 H182188 11.511 7.689 2.477 0.4006 -1.1603 0.0592 8538TIP3 H282189 11.544 7.667 2.331 -0.1060 1.4563 -0.4976 8539TIP3 OH282190 7.393 0.818 11.058 0.0983 -0.8787 0.2226 8539TIP3 H182191 7.345 0.745 11.019 -2.4105 -0.0026 1.4198 8539TIP3 H282192 7.460 0.778 11.112 -0.5697 -2.2664 0.0548 8540TIP3 OH282193 5.030 4.812 12.709 -0.8621 -0.2207 0.0442 8540TIP3 H182194 5.089 4.786 12.779 -1.2230 1.3319 0.9702 8540TIP3 H282195 5.082 4.870 12.654 -0.5294 -1.5598 -1.1048 8541TIP3 OH282196 5.859 1.142 10.620 -0.2499 0.1792 -0.4220 8541TIP3 H182197 5.942 1.131 10.572 -1.2633 0.3440 -2.2933 8541TIP3 H282198 5.851 1.237 10.633 -0.1476 0.1613 -0.2186 8542TIP3 OH282199 11.609 11.200 8.459 0.8466 -0.0980 0.3132 8542TIP3 H182200 11.634 11.124 8.512 -0.6761 -1.8882 -1.4015 8542TIP3 H282201 11.552 11.251 8.516 1.1090 -0.7478 1.1823 8543TIP3 OH282202 10.398 2.957 3.788 -0.5213 -0.8255 0.1011 8543TIP3 H182203 10.391 2.901 3.712 1.3577 -2.6050 1.1615 8543TIP3 H282204 10.443 2.905 3.854 0.2435 1.5100 1.5836 8544TIP3 OH282205 5.023 6.470 1.408 0.7054 -0.8636 0.0981 8544TIP3 H182206 5.083 6.479 1.334 0.3822 0.6445 -0.0173 8544TIP3 H282207 5.073 6.500 1.484 -0.2134 1.7182 -0.1938 8545TIP3 OH282208 9.293 10.499 10.332 0.3500 -0.4185 -0.3348 8545TIP3 H182209 9.274 10.551 10.410 0.3092 -0.4360 -0.3325 8545TIP3 H282210 9.384 10.469 10.345 0.7722 0.5897 -0.8705 8546TIP3 OH282211 4.726 8.654 9.605 -0.3102 -0.0872 -0.3763 8546TIP3 H182212 4.761 8.733 9.563 -1.5660 0.0660 -1.1859 8546TIP3 H282213 4.804 8.605 9.633 0.5673 3.0156 3.3196 8547TIP3 OH282214 5.811 6.351 1.106 0.1497 -0.0845 0.3543 8547TIP3 H182215 5.875 6.315 1.044 -0.6781 0.4981 -0.8838 8547TIP3 H282216 5.762 6.415 1.054 -1.6680 -0.7593 1.1732 8548TIP3 OH282217 0.447 7.467 3.625 0.0701 0.1774 0.3296 8548TIP3 H182218 0.428 7.375 3.643 -2.3749 -0.8660 -5.3106 8548TIP3 H282219 0.538 7.468 3.596 0.2746 -0.3248 0.9337 8549TIP3 OH282220 7.534 9.222 0.575 -0.7178 0.0411 -0.5000 8549TIP3 H182221 7.623 9.246 0.550 -0.5053 0.2512 0.4261 8549TIP3 H282222 7.539 9.200 0.668 -1.1448 -2.5109 -1.0081 8550TIP3 OH282223 8.492 1.149 4.317 0.4413 0.2472 0.3642 8550TIP3 H182224 8.539 1.232 4.311 -1.2326 1.3796 1.9867 8550TIP3 H282225 8.399 1.173 4.314 -0.0848 -1.6709 -0.1720 8551TIP3 OH282226 2.775 4.038 1.897 -0.0470 -0.2487 -0.2783 8551TIP3 H182227 2.843 4.083 1.847 1.6288 2.9825 4.2171 8551TIP3 H282228 2.709 4.105 1.912 -0.2775 -0.9316 2.0434 8552TIP3 OH282229 3.651 10.636 2.646 -0.0879 0.0753 0.1967 8552TIP3 H182230 3.660 10.673 2.559 -1.0303 1.6659 0.7354 8552TIP3 H282231 3.606 10.553 2.633 2.0452 -0.9791 -1.0419 8553TIP3 OH282232 3.352 2.353 13.108 0.2164 0.2111 0.0237 8553TIP3 H182233 3.385 2.277 13.156 -2.1693 -0.7744 0.2678 8553TIP3 H282234 3.360 2.425 13.169 -2.1437 -0.8895 1.7850 8554TIP3 OH282235 6.236 2.660 0.901 -0.0911 -0.0511 -0.7051 8554TIP3 H182236 6.200 2.580 0.938 1.2665 -0.5134 -0.3340 8554TIP3 H282237 6.214 2.656 0.808 -0.5820 -0.5335 -0.5705 8555TIP3 OH282238 0.684 10.464 4.500 -0.2175 0.1912 -0.8175 8555TIP3 H182239 0.645 10.400 4.559 1.8795 -0.9194 -0.5267 8555TIP3 H282240 0.620 10.536 4.496 -2.1084 -1.3805 -0.2407 8556TIP3 OH282241 7.916 0.879 12.784 0.5485 0.5140 -0.0200 8556TIP3 H182242 7.987 0.819 12.761 0.1590 0.2239 -0.4650 8556TIP3 H282243 7.933 0.901 12.876 0.6036 -0.4094 0.2032 8557TIP3 OH282244 0.734 8.002 0.305 0.1398 -0.3959 -0.1595 8557TIP3 H182245 0.742 8.083 0.255 -1.2476 -0.1604 -0.0297 8557TIP3 H282246 0.824 7.981 0.331 0.5028 1.1978 -0.0325 8558TIP3 OH282247 2.298 6.026 0.067 -0.3890 0.1941 -0.0034 8558TIP3 H182248 2.379 5.989 0.034 0.7984 0.7874 2.0336 8558TIP3 H282249 2.320 6.117 0.089 -1.5839 0.3683 0.5979 8559TIP3 OH282250 0.677 2.046 9.226 -0.3498 -0.1459 0.1158 8559TIP3 H182251 0.676 1.994 9.146 -1.7148 -1.2197 0.7844 8559TIP3 H282252 0.631 2.127 9.203 1.5599 0.7296 -0.8580 8560TIP3 OH282253 2.271 9.700 12.752 -0.3452 -0.0067 0.3847 8560TIP3 H182254 2.246 9.611 12.726 0.2035 0.2200 -0.9834 8560TIP3 H282255 2.213 9.757 12.701 0.0703 0.4348 0.3995 8561TIP3 OH282256 10.484 9.096 13.438 -0.2474 0.4031 0.3098 8561TIP3 H182257 10.529 9.141 13.510 2.1390 0.6035 -1.1901 8561TIP3 H282258 10.434 9.165 13.395 0.1153 0.7697 0.4608 8562TIP3 OH282259 0.476 1.467 1.812 -0.0373 0.1830 0.2516 8562TIP3 H182260 0.472 1.403 1.883 -2.3037 0.0014 0.0507 8562TIP3 H282261 0.517 1.420 1.739 -0.5148 -0.6500 0.5038 8563TIP3 OH282262 3.100 5.407 9.812 0.0049 -0.0413 -0.1610 8563TIP3 H182263 3.194 5.397 9.799 0.0546 -1.0741 0.8257 8563TIP3 H282264 3.090 5.493 9.854 0.6463 -0.4942 0.9485 8564TIP3 OH282265 4.387 7.576 10.522 -0.3643 0.4071 0.3855 8564TIP3 H182266 4.403 7.485 10.544 -1.3686 0.0925 -0.1367 8564TIP3 H282267 4.294 7.590 10.540 -0.3917 1.1117 -0.2426 8565TIP3 OH282268 6.579 6.089 10.482 0.0293 -0.6745 -0.3339 8565TIP3 H182269 6.539 6.133 10.407 -0.4205 -0.1080 0.2385 8565TIP3 H282270 6.606 6.003 10.447 1.5793 0.2831 -1.6600 8566TIP3 OH282271 0.806 1.268 9.456 0.1712 -0.3030 0.1706 8566TIP3 H182272 0.815 1.197 9.520 -0.5986 -0.9280 -0.3885 8566TIP3 H282273 0.715 1.294 9.462 0.0972 -0.3380 -0.6254 8567TIP3 OH282274 10.277 1.707 1.135 -0.3859 0.4668 0.0301 8567TIP3 H182275 10.250 1.696 1.226 -0.9859 0.3874 -0.1516 8567TIP3 H282276 10.246 1.794 1.110 -0.7234 0.2683 -0.2620 8568TIP3 OH282277 3.976 11.565 9.649 -0.2413 -0.4082 0.0543 8568TIP3 H182278 4.053 11.604 9.690 -0.5765 2.9611 -2.1482 8568TIP3 H282279 3.998 11.557 9.557 -1.4241 -2.6171 -0.1206 8569TIP3 OH282280 11.594 2.963 1.763 -0.1041 -0.5000 0.6043 8569TIP3 H182281 11.667 2.927 1.713 0.0768 -2.0451 1.8930 8569TIP3 H282282 11.516 2.924 1.723 -0.1263 0.0768 0.0847 8570TIP3 OH282283 10.324 7.398 9.447 0.2333 -0.2964 -0.6258 8570TIP3 H182284 10.291 7.399 9.357 -0.8169 -1.1252 -0.2696 8570TIP3 H282285 10.419 7.402 9.438 0.1997 4.7883 -1.6368 8571TIP3 OH282286 2.848 6.540 13.294 1.0148 0.0233 -0.1657 8571TIP3 H182287 2.871 6.450 13.269 -1.0348 -1.2042 1.8874 8571TIP3 H282288 2.753 6.544 13.282 1.0935 2.0296 -0.4191 8572TIP3 OH282289 5.628 4.805 2.310 -0.3384 -0.8924 -0.0901 8572TIP3 H182290 5.657 4.834 2.396 0.0054 0.2664 -0.5723 8572TIP3 H282291 5.698 4.747 2.279 -0.1308 -0.7514 0.1167 8573TIP3 OH282292 4.686 5.343 0.808 0.0047 -0.2517 -0.0729 8573TIP3 H182293 4.741 5.344 0.730 2.8850 -1.3170 1.7692 8573TIP3 H282294 4.601 5.311 0.777 1.4650 -2.1104 -2.5345 8574TIP3 OH282295 2.108 10.465 4.843 -0.0476 -0.2854 1.0678 8574TIP3 H182296 2.051 10.480 4.918 -0.3685 -2.9055 1.4318 8574TIP3 H282297 2.185 10.421 4.880 0.8656 0.5151 0.1713 8575TIP3 OH282298 10.896 6.070 2.160 -0.3956 -0.3790 -0.2561 8575TIP3 H182299 10.964 6.133 2.182 -2.7978 1.5807 2.2285 8575TIP3 H282300 10.872 6.091 2.070 -1.6368 2.9221 0.7219 8576TIP3 OH282301 9.242 6.818 8.444 -0.1720 -0.3272 -0.3905 8576TIP3 H182302 9.201 6.857 8.521 2.8322 -2.0758 2.3459 8576TIP3 H282303 9.201 6.733 8.434 1.2481 -1.2379 1.0925 8577TIP3 OH282304 2.252 8.731 10.954 -0.1771 -0.1877 -0.3580 8577TIP3 H182305 2.304 8.682 11.018 -4.4065 -1.5348 2.4622 8577TIP3 H282306 2.225 8.665 10.890 -0.4892 -0.0500 -0.3677 8578TIP3 OH282307 11.261 11.051 1.900 0.0617 -0.4437 -0.5230 8578TIP3 H182308 11.253 10.971 1.952 1.1183 -0.2911 -0.1000 8578TIP3 H282309 11.215 11.118 1.950 0.0268 -0.5672 -0.3897 8579TIP3 OH282310 5.389 4.049 3.752 0.2108 -0.4058 -0.1121 8579TIP3 H182311 5.343 4.095 3.682 -1.9571 -1.7597 0.3392 8579TIP3 H282312 5.453 3.994 3.708 -0.9132 -1.0071 -1.0366 8580TIP3 OH282313 7.447 2.494 2.049 -0.7223 0.3261 -0.0908 8580TIP3 H182314 7.365 2.501 2.099 -0.3141 0.2294 0.6003 8580TIP3 H282315 7.419 2.467 1.961 -1.4826 0.8642 -0.0292 8581TIP3 OH282316 5.760 9.401 11.582 -0.3393 -0.2486 -0.6233 8581TIP3 H182317 5.817 9.414 11.506 -1.1189 1.8733 -0.9176 8581TIP3 H282318 5.802 9.450 11.652 -2.0152 1.8503 -0.9979 8582TIP3 OH282319 2.416 2.628 2.426 -0.2057 0.2316 0.2369 8582TIP3 H182320 2.503 2.597 2.449 0.4405 1.1297 -0.8770 8582TIP3 H282321 2.362 2.610 2.503 1.2390 0.8010 1.4143 8583TIP3 OH282322 4.089 0.884 11.745 -0.2104 0.1400 0.2565 8583TIP3 H182323 4.130 0.911 11.662 0.1308 -2.0847 -0.3658 8583TIP3 H282324 3.998 0.912 11.737 0.2500 1.6387 -0.0313 8584TIP3 OH282325 0.300 5.827 4.412 -0.0954 0.1347 0.0434 8584TIP3 H182326 0.353 5.887 4.464 -0.1580 0.4535 -0.2593 8584TIP3 H282327 0.265 5.764 4.475 0.1136 0.3136 0.3350 8585TIP3 OH282328 2.033 10.354 0.709 -0.5265 -0.4920 0.5511 8585TIP3 H182329 2.021 10.447 0.731 -1.2060 -0.1696 -1.0521 8585TIP3 H282330 2.117 10.351 0.664 -0.3017 -0.7386 0.9799 8586TIP3 OH282331 2.969 4.382 1.908 0.1893 0.6946 -0.1765 8586TIP3 H182332 2.974 4.440 1.833 0.8829 -0.1382 -0.7974 8586TIP3 H282333 2.979 4.294 1.872 -2.1619 0.0335 0.5739 8587TIP3 OH282334 3.280 9.971 12.080 0.0826 0.1788 0.0909 8587TIP3 H182335 3.375 9.983 12.082 0.4134 -2.1034 1.4514 8587TIP3 H282336 3.263 9.923 11.999 0.0841 0.5726 -0.1439 8588TIP3 OH282337 0.942 4.057 9.871 -0.4515 -0.7163 -0.1125 8588TIP3 H182338 0.932 4.121 9.942 1.7489 -1.4863 0.9915 8588TIP3 H282339 1.037 4.050 9.858 -0.7644 -0.2730 -3.5119 8589TIP3 OH282340 8.454 2.961 10.427 0.1473 -0.2364 -0.0581 8589TIP3 H182341 8.486 2.993 10.342 -0.3223 0.5412 0.0443 8589TIP3 H282342 8.492 3.022 10.491 -1.4022 0.6438 0.0718 8590TIP3 OH282343 3.835 11.436 11.446 -1.3921 -0.6055 -0.4070 8590TIP3 H182344 3.831 11.531 11.460 -3.2859 -0.2577 -2.6333 8590TIP3 H282345 3.896 11.425 11.373 -0.5796 -1.2127 0.3430 8591TIP3 OH282346 0.038 6.369 9.415 -0.1371 -0.2841 -0.0726 8591TIP3 H182347 -0.020 6.444 9.400 2.7066 2.0506 -0.3546 8591TIP3 H282348 -0.009 6.314 9.478 -2.1469 2.0395 0.6018 8592TIP3 OH282349 0.535 7.473 11.789 -0.2418 0.5899 0.6744 8592TIP3 H182350 0.488 7.479 11.872 2.4046 1.0655 2.2504 8592TIP3 H282351 0.623 7.443 11.813 1.3320 2.9431 -1.6221 8593TIP3 OH282352 7.588 11.006 12.775 -0.2688 -0.0113 -0.5504 8593TIP3 H182353 7.684 11.004 12.776 -0.1406 0.3429 -3.5844 8593TIP3 H282354 7.562 10.923 12.735 -1.3250 -0.4434 0.9339 8594TIP3 OH282355 10.935 9.115 9.303 0.6414 0.0128 0.0830 8594TIP3 H182356 11.014 9.114 9.357 0.1551 0.8686 0.8523 8594TIP3 H282357 10.962 9.077 9.219 1.5974 -0.6629 0.6848 8595TIP3 OH282358 11.513 2.904 9.506 -0.1540 0.7191 0.4644 8595TIP3 H182359 11.572 2.932 9.576 1.0964 -0.6775 0.0531 8595TIP3 H282360 11.429 2.890 9.548 -0.1113 2.4123 1.1549 8596TIP3 OH282361 3.567 1.353 3.265 0.2266 -0.1766 -0.0707 8596TIP3 H182362 3.624 1.298 3.318 -0.7647 0.0973 1.3669 8596TIP3 H282363 3.502 1.293 3.229 1.2601 -0.4548 -1.5224 8597TIP3 OH282364 4.739 11.472 0.652 0.1062 -0.0017 -0.7497 8597TIP3 H182365 4.785 11.493 0.733 -0.6305 -1.9753 0.2455 8597TIP3 H282366 4.808 11.444 0.592 0.4066 -1.3418 0.1825 8598TIP3 OH282367 0.840 4.161 4.102 -0.2034 0.0828 -0.2179 8598TIP3 H182368 0.910 4.222 4.124 -1.0928 1.3162 -0.6666 8598TIP3 H282369 0.884 4.077 4.089 0.8899 0.2480 1.9286 8599TIP3 OH282370 11.162 7.807 0.412 0.5318 -0.2963 -0.5175 8599TIP3 H182371 11.103 7.812 0.487 1.5645 -0.4200 0.3320 8599TIP3 H282372 11.200 7.894 0.405 -1.7537 0.6591 -2.8203 8600TIP3 OH282373 11.269 11.010 2.591 0.0733 0.0921 0.5852 8600TIP3 H182374 11.215 10.998 2.669 -0.6427 -1.0680 -0.0467 8600TIP3 H282375 11.208 10.998 2.518 0.7301 1.1228 -0.1599 8601TIP3 OH282376 1.988 11.364 2.852 0.4805 -0.0646 -0.4892 8601TIP3 H182377 2.003 11.303 2.924 0.0340 0.4791 0.0698 8601TIP3 H282378 1.959 11.444 2.894 1.7192 0.7739 -1.1610 8602TIP3 OH282379 9.483 10.427 1.013 0.5001 0.3707 -0.1727 8602TIP3 H182380 9.567 10.388 1.037 0.1630 0.3392 1.0245 8602TIP3 H282381 9.419 10.358 1.028 0.1757 0.6328 -0.3252 8603TIP3 OH282382 7.148 3.762 10.954 0.1769 -0.2243 -0.6082 8603TIP3 H182383 7.060 3.746 10.919 -0.2450 1.3321 -0.3553 8603TIP3 H282384 7.176 3.843 10.911 0.6600 0.3890 0.8076 8604TIP3 OH282385 9.444 1.589 0.030 0.0912 0.2368 0.2782 8604TIP3 H182386 9.461 1.680 0.055 1.4273 0.0638 0.0840 8604TIP3 H282387 9.530 1.556 0.003 -0.7416 -0.4591 -1.6787 8605TIP3 OH282388 1.194 11.221 4.223 0.7835 -0.1262 0.6321 8605TIP3 H182389 1.128 11.290 4.230 -0.2453 -1.1215 1.0243 8605TIP3 H282390 1.160 11.150 4.277 0.1004 -2.2789 -2.3780 8606TIP3 OH282391 1.737 1.192 9.407 0.1997 0.3162 0.0607 8606TIP3 H182392 1.760 1.205 9.316 -2.2849 0.0321 -0.6852 8606TIP3 H282393 1.674 1.261 9.426 1.7985 1.3380 2.0827 8607TIP3 OH282394 8.269 10.720 10.943 -0.7740 -0.4092 -0.7831 8607TIP3 H182395 8.319 10.644 10.914 -0.5970 -0.2652 -0.8516 8607TIP3 H282396 8.322 10.795 10.919 -0.9102 -0.2647 -0.6384 8608TIP3 OH282397 4.703 2.186 12.911 0.4692 0.5854 -0.5579 8608TIP3 H182398 4.687 2.124 12.840 -0.1761 1.2290 -0.9914 8608TIP3 H282399 4.782 2.232 12.885 0.6088 0.3624 -0.5308 8609TIP3 OH282400 7.700 8.053 12.967 -0.1401 -0.0462 0.6039 8609TIP3 H182401 7.767 8.034 13.034 -0.1971 -0.3401 0.5776 8609TIP3 H282402 7.632 7.987 12.982 0.1794 -0.5778 -0.2049 8610TIP3 OH282403 8.864 2.190 2.034 -0.2003 0.1477 0.1319 8610TIP3 H182404 8.785 2.233 2.067 0.2879 2.0315 -0.9925 8610TIP3 H282405 8.830 2.117 1.982 -1.4319 2.1287 -2.0756 8611TIP3 OH282406 0.800 4.928 0.938 -0.6100 0.5031 -0.3336 8611TIP3 H182407 0.796 5.018 0.907 -0.7217 0.3126 -0.8771 8611TIP3 H282408 0.771 4.875 0.864 0.8931 -0.0954 -0.5403 8612TIP3 OH282409 0.788 2.301 0.056 -0.5840 0.0472 0.5756 8612TIP3 H182410 0.797 2.349 -0.026 0.1916 -1.9700 -0.5841 8612TIP3 H282411 0.858 2.235 0.053 -0.9012 -0.4566 2.6011 8613TIP3 OH282412 4.998 1.714 4.001 0.0544 -0.0355 0.7339 8613TIP3 H182413 5.048 1.793 3.983 1.3125 -0.6762 1.2906 8613TIP3 H282414 5.049 1.643 3.962 -0.7774 -0.6327 0.7076 8614TIP3 OH282415 11.154 6.858 9.490 0.2751 -0.0381 -0.1841 8614TIP3 H182416 11.092 6.892 9.554 1.1711 0.2741 0.5326 8614TIP3 H282417 11.200 6.787 9.536 -0.6416 -1.3417 -1.2263 8615TIP3 OH282418 3.705 6.844 9.775 -0.5757 -0.5773 -0.1106 8615TIP3 H182419 3.705 6.872 9.866 1.1661 1.4497 -0.6604 8615TIP3 H282420 3.637 6.897 9.734 0.3590 0.3910 -0.4564 8616TIP3 OH282421 2.487 8.884 11.160 0.0816 -0.7631 -0.3122 8616TIP3 H182422 2.414 8.943 11.139 1.5486 1.0309 -0.5620 8616TIP3 H282423 2.484 8.818 11.091 -0.5169 0.0288 -1.0721 8617TIP3 OH282424 2.798 2.288 11.481 -0.6363 0.2212 -0.4391 8617TIP3 H182425 2.811 2.194 11.492 1.0758 0.4651 -0.0799 8617TIP3 H282426 2.723 2.309 11.536 -0.8684 -0.8891 -0.3148 8618TIP3 OH282427 4.040 2.309 1.415 -0.3734 -0.4497 -0.3568 8618TIP3 H182428 4.122 2.291 1.367 0.4062 -0.3887 0.9151 8618TIP3 H282429 3.991 2.366 1.356 -0.3058 -1.9214 -1.9250 8619TIP3 OH282430 10.095 4.506 11.377 0.2706 -0.4941 0.6957 8619TIP3 H182431 10.141 4.553 11.308 -0.2685 0.7367 1.1486 8619TIP3 H282432 10.113 4.556 11.456 -0.0152 -1.2642 1.2553 8620TIP3 OH282433 3.582 9.087 1.067 0.0069 0.1896 -0.0159 8620TIP3 H182434 3.641 9.139 1.012 -0.3552 0.9809 0.3224 8620TIP3 H282435 3.640 9.026 1.113 0.9721 2.5534 2.1444 8621TIP3 OH282436 1.006 2.937 1.284 0.6359 -0.1333 -0.4217 8621TIP3 H182437 0.973 2.981 1.206 0.0883 -1.2686 -0.8424 8621TIP3 H282438 1.074 2.878 1.251 0.8833 -0.1180 0.0505 8622TIP3 OH282439 2.381 7.250 1.180 0.1875 0.6114 -0.2271 8622TIP3 H182440 2.307 7.297 1.142 -0.1970 2.9238 2.9857 8622TIP3 H282441 2.458 7.295 1.143 -0.1448 1.9126 0.5893 8623TIP3 OH282442 7.615 4.354 13.218 0.3842 -0.2216 -0.4563 8623TIP3 H182443 7.707 4.383 13.213 0.4363 -0.5203 -1.2974 8623TIP3 H282444 7.617 4.264 13.187 0.2341 -1.2379 2.2189 8624TIP3 OH282445 8.781 1.553 3.498 0.3679 0.2458 -0.5244 8624TIP3 H182446 8.858 1.573 3.550 0.1543 -0.6335 0.1568 8624TIP3 H282447 8.709 1.595 3.545 0.2611 -0.0055 -0.4612 8625TIP3 OH282448 9.952 6.640 12.105 0.1462 0.0868 0.8192 8625TIP3 H182449 10.040 6.602 12.103 1.0061 2.0071 -0.0094 8625TIP3 H282450 9.899 6.576 12.154 1.8005 -1.4778 0.6416 8626TIP3 OH282451 8.461 10.350 8.284 0.2284 0.6555 -0.5379 8626TIP3 H182452 8.370 10.330 8.262 0.0104 -0.4490 1.1807 8626TIP3 H282453 8.476 10.305 8.367 2.1646 1.3393 -0.4698 8627TIP3 OH282454 2.784 9.872 10.661 -0.3051 0.3320 0.5365 8627TIP3 H182455 2.713 9.816 10.628 1.0014 -1.0622 0.0004 8627TIP3 H282456 2.816 9.828 10.739 0.6357 0.3979 0.2002 8628TIP3 OH282457 3.336 4.603 9.568 -0.2193 0.1479 0.1868 8628TIP3 H182458 3.407 4.543 9.547 -0.9920 -0.6498 -0.2225 8628TIP3 H282459 3.282 4.555 9.632 0.0509 1.0710 1.1465 8629TIP3 OH282460 6.595 0.531 12.357 0.6876 -0.4064 -0.2246 8629TIP3 H182461 6.559 0.475 12.426 0.3202 0.4249 0.2678 8629TIP3 H282462 6.639 0.601 12.404 2.5724 -1.1381 -0.8205 8630TIP3 OH282463 2.866 5.641 11.237 0.4677 0.5542 0.0094 8630TIP3 H182464 2.957 5.618 11.217 0.1643 0.4667 -1.3541 8630TIP3 H282465 2.815 5.600 11.167 -0.7869 -0.6272 1.5407 8631TIP3 OH282466 11.335 6.063 9.765 0.0985 0.2350 -0.2420 8631TIP3 H182467 11.314 6.131 9.829 0.8796 1.7083 -1.5023 8631TIP3 H282468 11.357 5.987 9.819 -0.0651 1.1821 1.2332 8632TIP3 OH282469 5.796 10.321 13.432 -0.0313 -0.2701 0.3335 8632TIP3 H182470 5.785 10.262 13.358 -1.4064 -1.9539 1.7996 8632TIP3 H282471 5.882 10.299 13.468 -0.9735 -2.2443 1.5206 8633TIP3 OH282472 0.929 9.981 11.338 0.0449 -0.1196 -0.6546 8633TIP3 H182473 0.864 9.967 11.269 -0.3596 0.5769 -0.4234 8633TIP3 H282474 1.013 9.974 11.294 -0.1907 -0.5683 -1.0475 8634TIP3 OH282475 5.071 1.054 1.035 0.1667 0.4701 -0.6370 8634TIP3 H182476 5.128 0.986 0.999 0.3692 1.2788 -1.9428 8634TIP3 H282477 5.000 1.007 1.078 1.2761 -0.5506 0.1068 8635TIP3 OH282478 8.826 7.993 13.421 0.5116 -0.3847 -0.4079 8635TIP3 H182479 8.812 8.075 13.374 -0.7033 0.4836 1.3434 8635TIP3 H282480 8.785 7.927 13.366 -2.5398 0.8561 0.1831 8636TIP3 OH282481 3.149 11.071 0.626 0.4135 -0.4814 -1.1834 8636TIP3 H182482 3.207 11.140 0.659 1.7866 -2.6080 1.2751 8636TIP3 H282483 3.097 11.113 0.558 1.1203 2.9499 0.1976 8637TIP3 OH282484 2.187 9.926 9.180 -0.4955 -0.0829 -0.1024 8637TIP3 H182485 2.223 10.013 9.160 -0.3626 -0.4595 -1.6149 8637TIP3 H282486 2.092 9.939 9.180 -0.4698 0.3875 1.4084 8638TIP3 OH282487 0.258 8.503 11.118 0.4219 0.3598 -0.1875 8638TIP3 H182488 0.243 8.546 11.202 -0.7470 0.7043 -0.5593 8638TIP3 H282489 0.349 8.523 11.097 0.7301 0.2814 0.9780 8639TIP3 OH282490 8.178 0.306 12.287 -0.5023 -0.3829 -0.6603 8639TIP3 H182491 8.244 0.376 12.282 -0.9698 0.4233 2.5417 8639TIP3 H282492 8.225 0.232 12.325 -0.7458 -0.8094 -1.1882 8640TIP3 OH282493 2.134 4.495 8.524 -0.4733 0.0802 -0.3111 8640TIP3 H182494 2.133 4.400 8.541 -1.3255 0.4189 1.8425 8640TIP3 H282495 2.221 4.523 8.552 -1.1257 0.2894 1.6860 8641TIP3 OH282496 0.149 8.059 10.374 0.0132 0.1177 -0.5223 8641TIP3 H182497 0.234 8.085 10.339 0.8790 0.4790 1.6941 8641TIP3 H282498 0.159 7.967 10.397 -1.2748 -0.7875 -3.1499 8642TIP3 OH282499 7.611 4.590 9.886 0.2585 -0.2662 0.2949 8642TIP3 H182500 7.619 4.506 9.840 1.9361 0.0860 -0.1348 8642TIP3 H282501 7.567 4.647 9.823 -0.6775 -0.7555 0.5000 8643TIP3 OH282502 6.542 4.452 12.255 -0.7701 -0.3427 0.4325 8643TIP3 H182503 6.454 4.435 12.291 -0.5781 -1.8519 0.2630 8643TIP3 H282504 6.596 4.469 12.332 -1.5616 2.6241 0.4389 8644TIP3 OH282505 4.655 3.746 2.344 -0.2876 -0.1916 0.2232 8644TIP3 H182506 4.615 3.833 2.333 2.6531 1.2011 -0.3915 8644TIP3 H282507 4.680 3.720 2.256 1.6576 -0.1737 0.7305 8645TIP3 OH282508 4.711 11.304 11.865 0.1926 -0.1366 -0.2075 8645TIP3 H182509 4.622 11.303 11.828 -0.7650 -0.7752 1.9881 8645TIP3 H282510 4.717 11.223 11.916 1.7874 0.2469 0.2606 8646TIP3 OH282511 10.244 7.655 11.247 -0.5275 -0.0350 -0.9147 8646TIP3 H182512 10.266 7.591 11.314 0.3850 1.1798 -0.0066 8646TIP3 H282513 10.151 7.673 11.262 -0.3117 0.3036 0.1221 8647TIP3 OH282514 0.973 0.543 1.105 0.3201 0.3448 0.8482 8647TIP3 H182515 0.921 0.595 1.166 -1.8585 -0.7870 0.0658 8647TIP3 H282516 0.966 0.590 1.022 0.9373 0.3993 0.8187 8648TIP3 OH282517 10.408 9.100 10.979 0.3358 -0.1620 0.1673 8648TIP3 H182518 10.368 9.092 10.893 -0.0951 0.0195 0.3438 8648TIP3 H282519 10.464 9.178 10.973 1.0271 -0.6813 -0.2160 8649TIP3 OH282520 5.193 11.037 8.613 -0.3890 -0.4559 -0.3042 8649TIP3 H182521 5.102 11.052 8.588 -0.8786 -0.2668 1.4178 8649TIP3 H282522 5.228 11.124 8.631 -0.3597 -0.6316 0.5502 8650TIP3 OH282523 5.204 2.985 2.520 -0.3139 -0.0627 0.2070 8650TIP3 H182524 5.156 3.053 2.566 -0.0930 -0.3451 0.8720 8650TIP3 H282525 5.157 2.973 2.437 -0.2458 1.0129 0.0055 8651TIP3 OH282526 8.491 8.103 0.672 0.3053 -0.1010 0.0778 8651TIP3 H182527 8.504 8.176 0.613 -0.3958 0.4751 0.6222 8651TIP3 H282528 8.567 8.046 0.657 0.2486 0.1389 -1.1956 8652TIP3 OH282529 11.352 9.159 12.014 0.0102 -0.1243 -0.0787 8652TIP3 H182530 11.309 9.244 12.023 -0.2405 -0.0503 -1.6962 8652TIP3 H282531 11.334 9.114 12.096 -2.0320 0.4094 -0.1915 8653TIP3 OH282532 9.021 10.108 9.609 0.9199 -0.4786 -0.2316 8653TIP3 H182533 8.931 10.081 9.624 1.4008 -1.5169 0.9011 8653TIP3 H282534 9.075 10.040 9.650 2.2335 -0.0965 -1.2187 8654TIP3 OH282535 3.784 7.260 12.486 -0.4692 -0.4805 -0.8964 8654TIP3 H182536 3.824 7.241 12.571 0.3261 1.7010 -0.7284 8654TIP3 H282537 3.695 7.223 12.494 0.0955 -1.6940 0.2710 8655TIP3 OH282538 11.305 10.141 9.585 0.0100 -0.6210 0.0172 8655TIP3 H182539 11.292 10.234 9.599 -0.7483 -0.8341 0.8898 8655TIP3 H282540 11.363 10.114 9.657 3.3939 -0.1893 -2.3089 8656TIP3 OH282541 1.860 3.389 10.959 0.6593 0.2363 -0.2691 8656TIP3 H182542 1.876 3.299 10.931 -0.0177 0.1554 -0.4303 8656TIP3 H282543 1.824 3.432 10.881 -3.0712 -0.4872 0.8521 8657TIP3 OH282544 11.375 1.003 8.691 0.0042 0.0183 -0.6062 8657TIP3 H182545 11.390 1.020 8.597 0.2731 -2.2559 -1.0257 8657TIP3 H282546 11.303 1.062 8.714 0.4033 1.1482 -2.0389 8658TIP3 OH282547 7.926 6.384 12.270 -0.1585 -0.2377 0.4794 8658TIP3 H182548 7.869 6.460 12.261 -2.2234 -1.6957 0.4753 8658TIP3 H282549 7.947 6.359 12.180 -1.3814 -0.9624 0.3616 8659TIP3 OH282550 0.316 11.633 10.534 -0.6765 0.2307 0.5047 8659TIP3 H182551 0.297 11.674 10.618 0.0879 -0.5732 1.0803 8659TIP3 H282552 0.294 11.540 10.547 -0.8102 0.1450 -0.2648 8660TIP3 OH282553 8.044 0.785 11.295 -0.2406 0.3946 -0.1889 8660TIP3 H182554 7.991 0.712 11.263 -2.2488 1.2467 1.0001 8660TIP3 H282555 8.038 0.851 11.225 -0.6866 0.4490 -0.1020 8661TIP3 OH282556 4.090 4.507 11.229 0.0820 0.0646 0.1148 8661TIP3 H182557 4.159 4.493 11.164 -0.1187 1.4599 -0.4385 8661TIP3 H282558 4.019 4.449 11.201 1.0138 -1.4371 0.7283 8662TIP3 OH282559 2.743 0.502 9.038 -0.0122 0.4964 0.0955 8662TIP3 H182560 2.771 0.474 8.951 -0.2685 -0.6538 0.3716 8662TIP3 H282561 2.652 0.531 9.026 -0.0182 0.4206 -0.0425 8663TIP3 OH282562 10.047 5.031 12.564 0.1308 -0.1207 0.0357 8663TIP3 H182563 10.106 5.009 12.492 -0.6060 -2.5813 0.0816 8663TIP3 H282564 10.096 5.007 12.643 -0.2743 -0.5646 0.1582 8664TIP3 OH282565 0.081 3.994 11.228 -0.1455 0.2419 0.2371 8664TIP3 H182566 0.033 4.036 11.299 -0.4566 -0.5763 0.5269 8664TIP3 H282567 0.023 4.001 11.152 1.1375 3.1869 -0.5991 8665TIP3 OH282568 -0.005 2.679 1.413 0.2884 0.0708 0.3617 8665TIP3 H182569 0.072 2.626 1.431 2.2805 2.4244 -0.6375 8665TIP3 H282570 -0.033 2.653 1.326 1.0308 0.3729 0.0275 8666TIP3 OH282571 8.885 11.255 9.956 -0.1315 0.0156 0.1831 8666TIP3 H182572 8.860 11.169 9.921 0.9661 -0.7799 1.2872 8666TIP3 H282573 8.978 11.263 9.935 0.0728 0.3732 1.1731 8667TIP3 OH282574 11.368 2.786 10.332 -0.0403 0.2389 0.5074 8667TIP3 H182575 11.329 2.818 10.251 0.0367 2.0147 1.1168 8667TIP3 H282576 11.392 2.866 10.380 1.1318 -0.7712 1.6924 8668TIP3 OH282577 4.079 1.799 4.063 0.3977 0.2743 -0.0000 8668TIP3 H182578 4.046 1.865 4.124 0.5860 -0.2731 0.7060 8668TIP3 H282579 4.009 1.789 3.998 -1.5214 -1.8206 2.1794 8669TIP3 OH282580 9.358 3.308 11.752 0.5842 0.0748 -0.1205 8669TIP3 H182581 9.336 3.313 11.846 -1.0454 0.5591 -0.4799 8669TIP3 H282582 9.300 3.240 11.718 -0.3094 1.2859 -1.1149 8670TIP3 OH282583 7.353 0.415 9.893 -0.2831 -0.0752 0.2135 8670TIP3 H182584 7.264 0.408 9.929 0.0281 -0.7076 0.8866 8670TIP3 H282585 7.408 0.371 9.958 0.5675 0.6005 -0.0338 8671TIP3 OH282586 10.686 7.340 13.342 -0.0984 0.8335 0.1834 8671TIP3 H182587 10.742 7.322 13.418 -2.0404 -3.2864 0.8805 8671TIP3 H282588 10.688 7.259 13.291 -0.5066 2.7606 -3.1679 8672TIP3 OH282589 8.459 8.912 9.497 0.0728 0.6759 -0.2059 8672TIP3 H182590 8.415 8.855 9.434 0.7777 -1.8941 1.4341 8672TIP3 H282591 8.530 8.953 9.448 0.0221 -0.4853 -1.3091 8673TIP3 OH282592 4.120 5.913 1.331 0.7056 0.1087 -0.1294 8673TIP3 H182593 4.206 5.900 1.370 1.3412 0.8275 -1.2312 8673TIP3 H282594 4.116 6.007 1.313 -0.7404 0.2648 0.8446 8674TIP3 OH282595 1.128 0.735 1.933 0.0367 -0.8394 0.2447 8674TIP3 H182596 1.170 0.656 1.968 -0.9684 -1.4955 0.0065 8674TIP3 H282597 1.089 0.707 1.850 -0.0797 -0.0132 0.0120 8675TIP3 OH282598 0.728 9.377 8.503 -0.0214 -0.4124 -0.5528 8675TIP3 H182599 0.761 9.334 8.582 -1.2852 -0.8316 -0.2260 8675TIP3 H282600 0.686 9.307 8.453 0.4535 -0.0838 -1.4250 8676TIP3 OH282601 9.803 1.705 0.342 0.0489 -0.1767 0.4727 8676TIP3 H182602 9.828 1.677 0.255 -0.0448 0.5347 0.2096 8676TIP3 H282603 9.722 1.755 0.329 0.0042 -0.1109 0.9725 8677TIP3 OH282604 1.300 3.514 1.885 0.3010 0.3888 -0.1587 8677TIP3 H182605 1.259 3.457 1.819 0.6607 -0.3302 0.2236 8677TIP3 H282606 1.314 3.597 1.840 1.4142 -0.3801 -1.2824 8678TIP3 OH282607 5.787 11.488 12.805 0.8232 -0.4351 -0.2666 8678TIP3 H182608 5.852 11.491 12.734 -1.0768 0.0011 -2.0838 8678TIP3 H282609 5.749 11.401 12.798 1.4360 -0.8330 1.0536 8679TIP3 OH282610 2.077 5.349 11.951 0.4231 0.5583 -0.2044 8679TIP3 H182611 2.014 5.316 11.886 -0.0327 0.5183 0.2449 8679TIP3 H282612 2.034 5.427 11.988 -0.1045 -0.3572 1.2330 8680TIP3 OH282613 6.957 1.112 9.518 0.3870 -0.3510 -0.1717 8680TIP3 H182614 6.909 1.039 9.479 -1.7235 -0.5498 2.4675 8680TIP3 H282615 6.956 1.093 9.612 2.7101 1.4411 0.3055 8681TIP3 OH282616 6.572 6.736 10.091 -0.4689 0.6552 0.4867 8681TIP3 H182617 6.595 6.810 10.148 -0.1386 -0.1005 1.3511 8681TIP3 H282618 6.514 6.682 10.145 -0.5850 0.1968 -0.0911 8682TIP3 OH282619 10.635 8.860 12.490 0.1548 0.3735 -0.5803 8682TIP3 H182620 10.697 8.889 12.423 0.7317 -3.1251 -1.7709 8682TIP3 H282621 10.554 8.842 12.441 -0.1459 -0.0487 0.0572 8683TIP3 OH282622 6.058 2.265 1.774 -0.3145 0.0943 0.5632 8683TIP3 H182623 6.072 2.242 1.683 1.3354 -0.6218 0.9632 8683TIP3 H282624 5.981 2.322 1.773 0.4566 1.2054 -1.4352 8684TIP3 OH282625 4.841 1.547 13.496 0.0215 0.1152 0.1613 8684TIP3 H182626 4.801 1.556 13.582 0.9609 -1.4765 0.8103 8684TIP3 H282627 4.932 1.574 13.509 0.5975 -1.6726 0.0980 8685TIP3 OH282628 7.012 8.405 1.318 -0.2087 0.1913 0.4499 8685TIP3 H182629 7.065 8.426 1.241 -0.1827 -1.4603 -0.0141 8685TIP3 H282630 7.060 8.445 1.391 -0.2779 1.8591 -0.3634 8686TIP3 OH282631 5.746 7.072 4.165 -0.3857 -0.0682 0.4067 8686TIP3 H182632 5.740 7.161 4.199 -2.4151 -0.4701 1.2670 8686TIP3 H282633 5.734 7.016 4.242 -1.8528 -1.0369 -0.4764 8687TIP3 OH282634 10.741 7.644 0.723 -0.1285 0.0572 -0.1017 8687TIP3 H182635 10.689 7.565 0.737 1.0835 -0.7288 0.1530 8687TIP3 H282636 10.695 7.712 0.773 -3.0974 0.4120 -3.0038 8688TIP3 OH282637 2.879 10.842 10.912 -0.6688 -0.0704 0.1238 8688TIP3 H182638 2.878 10.746 10.913 0.7519 -0.2433 -2.7922 8688TIP3 H282639 2.823 10.866 10.838 -0.3831 1.3078 0.3185 8689TIP3 OH282640 9.404 3.425 12.976 -0.3009 0.7397 -0.6657 8689TIP3 H182641 9.427 3.401 12.887 1.1244 2.0623 -0.6966 8689TIP3 H282642 9.318 3.385 12.990 1.1166 -2.8955 -1.2096 8690TIP3 OH282643 7.181 0.476 11.852 -0.0701 0.0063 0.0596 8690TIP3 H182644 7.249 0.543 11.856 -1.4325 1.3909 0.7526 8690TIP3 H282645 7.100 0.524 11.834 -1.3464 -1.2265 2.1082 8691TIP3 OH282646 1.103 9.248 11.972 0.0739 -0.4392 0.4409 8691TIP3 H182647 1.176 9.192 11.998 -1.0257 -2.0737 0.1659 8691TIP3 H282648 1.096 9.236 11.877 -0.9855 -0.8963 0.5577 8692TIP3 OH282649 5.449 11.582 11.936 -0.7450 0.3215 -0.1503 8692TIP3 H182650 5.409 11.659 11.975 1.6291 1.9107 -0.6768 8692TIP3 H282651 5.469 11.608 11.846 2.0325 -0.0874 0.2755 8693TIP3 OH282652 6.061 1.434 1.076 0.2336 0.2085 0.3335 8693TIP3 H182653 6.105 1.411 1.158 -1.2216 0.7031 1.2957 8693TIP3 H282654 6.009 1.357 1.054 -0.0888 0.4153 0.3709 8694TIP3 OH282655 6.005 11.561 11.205 -0.3665 0.3445 -0.8345 8694TIP3 H182656 6.038 11.497 11.142 -1.9527 -0.1669 -1.1820 8694TIP3 H282657 5.910 11.560 11.193 -0.4835 2.3468 -0.4341 8695TIP3 OH282658 3.448 2.761 11.307 -0.0088 -0.1990 0.6277 8695TIP3 H182659 3.436 2.792 11.217 0.2094 1.4868 1.1426 8695TIP3 H282660 3.534 2.718 11.306 1.0306 1.7450 0.4758 8696TIP3 OH282661 2.311 5.916 9.076 -0.0504 -0.2707 -0.5050 8696TIP3 H182662 2.372 5.980 9.111 -1.2011 0.0783 0.9937 8696TIP3 H282663 2.331 5.835 9.122 0.6608 -0.7156 -1.5709 8697TIP3 OH282664 3.333 2.470 10.193 -0.9140 0.1297 -0.3420 8697TIP3 H182665 3.361 2.400 10.134 0.5789 0.5929 -0.2210 8697TIP3 H282666 3.315 2.544 10.135 1.4680 0.8794 -0.2031 8698TIP3 OH282667 9.877 8.601 0.574 -0.3409 0.4017 0.7823 8698TIP3 H182668 9.941 8.604 0.503 -2.3645 -1.0958 -1.2708 8698TIP3 H282669 9.914 8.538 0.636 -0.2805 -1.3448 -0.9297 8699TIP3 OH282670 4.640 2.457 11.952 -0.4251 0.0270 0.4573 8699TIP3 H182671 4.564 2.466 12.010 -1.5429 -1.1946 -0.7472 8699TIP3 H282672 4.690 2.384 11.989 -2.0749 -1.9618 -0.9977 8700TIP3 OH282673 7.618 1.581 13.175 0.6345 -0.4474 0.1141 8700TIP3 H182674 7.554 1.520 13.139 1.1150 -0.5507 -0.5672 8700TIP3 H282675 7.603 1.663 13.127 2.0531 -0.9157 -1.1692 8701TIP3 OH282676 0.986 10.783 11.673 0.9267 0.3585 0.3558 8701TIP3 H182677 0.921 10.795 11.742 -1.1086 -0.8573 -1.2180 8701TIP3 H282678 1.027 10.699 11.694 -1.3687 -1.2431 -1.0336 8702TIP3 OH282679 5.390 7.603 11.050 -0.0448 -0.4423 0.4413 8702TIP3 H182680 5.460 7.556 11.094 0.5862 -0.1564 -0.2248 8702TIP3 H282681 5.418 7.694 11.051 0.5027 -0.5457 -1.4135 8703TIP3 OH282682 3.848 10.150 13.584 0.5459 -0.1205 0.0671 8703TIP3 H182683 3.784 10.112 13.524 -0.3296 -0.8558 1.4079 8703TIP3 H282684 3.862 10.239 13.553 -1.0402 0.0054 -0.3375 8704TIP3 OH282685 4.041 3.791 10.974 0.1710 0.5912 -0.1298 8704TIP3 H182686 3.949 3.767 10.987 0.0928 0.5581 -0.6979 8704TIP3 H282687 4.055 3.865 11.033 -0.2341 0.6239 -0.0712 8705TIP3 OH282688 1.570 4.432 1.133 -0.5222 0.1567 0.6118 8705TIP3 H182689 1.589 4.408 1.042 2.4368 1.5839 0.7286 8705TIP3 H282690 1.550 4.349 1.175 0.3590 -0.8644 -0.8697 8706TIP3 OH282691 5.741 10.376 9.057 0.1118 -0.3504 0.7751 8706TIP3 H182692 5.774 10.421 9.134 0.9752 -0.1498 0.3017 8706TIP3 H282693 5.747 10.441 8.987 -2.0774 -0.0235 0.8170 8707TIP3 OH282694 11.003 4.261 11.026 0.1176 0.1005 -0.0831 8707TIP3 H182695 11.032 4.286 10.938 0.9912 -0.9190 -0.1056 8707TIP3 H282696 10.941 4.329 11.051 1.0427 1.2643 -0.8569 8708TIP3 OH282697 11.495 4.712 2.751 -0.5637 -0.3223 0.3422 8708TIP3 H182698 11.529 4.789 2.705 -0.7650 -0.9764 -0.9359 8708TIP3 H282699 11.402 4.708 2.727 -0.9304 -0.1156 1.6238 8709TIP3 OH282700 6.093 6.768 12.836 0.2186 0.2265 0.2338 8709TIP3 H182701 6.183 6.778 12.868 0.3191 -0.2206 0.0949 8709TIP3 H282702 6.038 6.791 12.911 0.4456 0.6174 0.2850 8710TIP3 OH282703 11.186 4.500 11.843 0.3128 0.5578 -0.1664 8710TIP3 H182704 11.120 4.509 11.911 -0.0701 1.2644 -0.6164 8710TIP3 H282705 11.182 4.408 11.817 -0.4982 0.5961 -0.1920 8711TIP3 OH282706 1.368 0.364 3.967 -0.2790 0.5287 0.3859 8711TIP3 H182707 1.375 0.327 3.879 -0.5319 0.0135 0.5779 8711TIP3 H282708 1.392 0.292 4.025 -1.6545 0.3778 0.8051 8712TIP3 OH282709 0.299 1.557 13.111 -0.0741 -0.2927 0.0349 8712TIP3 H182710 0.314 1.599 13.026 2.8195 3.4049 2.0595 8712TIP3 H282711 0.373 1.498 13.122 0.1742 0.0785 0.4013 8713TIP3 OH282712 9.867 10.289 8.477 -0.1488 0.0260 -0.7408 8713TIP3 H182713 9.866 10.215 8.537 1.0218 0.5930 0.0016 8713TIP3 H282714 9.939 10.271 8.416 -0.1254 0.3572 -0.8162 8714TIP3 OH282715 1.575 0.649 2.316 -0.0869 -0.1317 -0.3950 8714TIP3 H182716 1.629 0.570 2.327 0.6895 0.3981 -0.3477 8714TIP3 H282717 1.624 0.718 2.360 -1.5451 0.0743 0.9648 8715TIP3 OH282718 0.435 9.589 4.624 -0.3292 -0.0167 -0.5144 8715TIP3 H182719 0.376 9.522 4.590 0.9865 -1.1367 -0.6970 8715TIP3 H282720 0.466 9.554 4.708 -0.5181 0.9133 -0.0439 8716TIP3 OH282721 11.219 9.567 9.462 -0.1567 -0.0314 0.6102 8716TIP3 H182722 11.256 9.652 9.442 0.3117 -0.3851 -0.0649 8716TIP3 H282723 11.149 9.555 9.398 0.7855 -0.7991 -0.3109 8717TIP3 OH282724 0.852 4.700 10.372 0.4292 -0.3825 -0.0421 8717TIP3 H182725 0.878 4.753 10.297 -1.5364 -0.3255 -0.7375 8717TIP3 H282726 0.841 4.612 10.337 2.6670 -1.1147 0.8977 8718TIP3 OH282727 0.788 1.655 9.037 -0.5119 0.0222 0.0035 8718TIP3 H182728 0.753 1.743 9.030 1.2570 0.9925 2.1098 8718TIP3 H282729 0.762 1.625 9.125 -2.8746 -2.4815 -1.3932 8719TIP3 OH282730 5.049 9.587 3.097 -0.4891 0.4300 0.1109 8719TIP3 H182731 5.086 9.524 3.036 -0.8931 -0.1084 0.4161 8719TIP3 H282732 5.025 9.536 3.174 -0.3209 1.0423 0.5819 8720TIP3 OH282733 4.572 9.609 4.730 -0.4626 -0.3418 -0.1677 8720TIP3 H182734 4.614 9.694 4.746 -0.5818 -0.3599 0.2517 8720TIP3 H282735 4.531 9.587 4.813 -0.0450 -1.0271 -0.1344 8721TIP3 OH282736 11.137 0.057 12.695 0.1976 0.0302 -0.2590 8721TIP3 H182737 11.211 0.016 12.649 1.1213 1.9471 -0.6137 8721TIP3 H282738 11.102 0.119 12.631 -1.1539 -0.2067 0.2418 8722TIP3 OH282739 0.431 0.455 12.485 0.1745 0.1965 0.0494 8722TIP3 H182740 0.417 0.384 12.422 0.9715 0.2306 -0.1690 8722TIP3 H282741 0.391 0.423 12.566 -0.1587 -0.1785 -0.2578 8723TIP3 OH282742 10.774 0.742 11.953 -0.4903 0.1112 0.4428 8723TIP3 H182743 10.749 0.772 11.866 -1.5018 0.7733 0.9406 8723TIP3 H282744 10.870 0.742 11.951 -0.4886 0.7897 -0.4449 8724TIP3 OH282745 0.862 5.925 9.989 0.0432 -0.8504 0.0707 8724TIP3 H182746 0.797 5.976 10.037 0.8202 -0.8566 1.1642 8724TIP3 H282747 0.821 5.840 9.976 0.2455 -1.2477 1.8076 8725TIP3 OH282748 9.415 2.712 11.895 0.5374 -0.1036 -0.1034 8725TIP3 H182749 9.411 2.741 11.804 -2.9225 -2.5116 -0.9057 8725TIP3 H282750 9.455 2.625 11.890 1.1775 0.1173 0.8538 8726TIP3 OH282751 10.951 4.022 13.194 0.5782 0.3198 0.1346 8726TIP3 H182752 10.970 4.051 13.283 -0.0706 1.2520 -0.0145 8726TIP3 H282753 10.866 4.062 13.174 0.4826 -0.2901 -0.7213 8727TIP3 OH282754 7.407 10.247 11.401 0.3411 0.0000 -0.6864 8727TIP3 H182755 7.391 10.271 11.492 -0.0629 -0.8722 -0.5151 8727TIP3 H282756 7.324 10.265 11.357 0.2888 -0.3011 -0.7163 8728TIP3 OH282757 9.496 3.053 10.436 0.1300 -0.0035 -0.6536 8728TIP3 H182758 9.581 3.015 10.413 -0.1029 -0.8263 -0.1861 8728TIP3 H282759 9.505 3.145 10.413 0.7139 -0.3262 -1.8237 8729TIP3 OH282760 2.033 8.491 0.781 0.0961 0.6628 0.1987 8729TIP3 H182761 2.022 8.551 0.854 -0.0611 1.4919 -0.4846 8729TIP3 H282762 2.095 8.534 0.723 1.3853 -0.6621 0.5209 8730TIP3 OH282763 2.382 2.307 8.700 0.2808 -0.3015 0.2225 8730TIP3 H182764 2.347 2.331 8.615 -0.5994 -2.4219 -0.0673 8730TIP3 H282765 2.477 2.309 8.688 0.1694 -0.4813 -0.7721 8731TIP3 OH282766 6.454 4.451 9.562 0.1790 0.7346 0.2286 8731TIP3 H182767 6.513 4.508 9.610 -1.1586 1.9368 0.5164 8731TIP3 H282768 6.460 4.481 9.471 -0.1338 0.9880 0.2913 8732TIP3 OH282769 6.966 6.701 0.029 -0.0750 -0.0975 -0.0213 8732TIP3 H182770 6.929 6.729 -0.054 1.0904 -2.7140 -1.5440 8732TIP3 H282771 6.894 6.657 0.074 0.0966 -1.5975 -1.1640 8733TIP3 OH282772 10.970 11.562 11.895 0.0488 0.2209 0.0402 8733TIP3 H182773 10.957 11.469 11.916 1.7150 -0.3187 -1.0866 8733TIP3 H282774 10.883 11.595 11.875 -0.3769 -1.6555 -1.5421 8734TIP3 OH282775 9.617 4.042 0.443 0.0699 -0.5432 -0.2954 8734TIP3 H182776 9.631 4.126 0.488 -1.3940 -2.2421 3.8589 8734TIP3 H282777 9.530 4.051 0.404 -0.2394 -0.1687 0.4399 8735TIP3 OH282778 4.765 1.625 3.808 0.0056 0.3826 -0.6346 8735TIP3 H182779 4.795 1.549 3.858 -0.8605 -0.4364 -1.3162 8735TIP3 H282780 4.736 1.688 3.874 0.9253 0.2185 -0.0576 8736TIP3 OH282781 4.703 2.965 0.127 -0.2740 -0.3812 -0.0314 8736TIP3 H182782 4.769 3.017 0.174 0.1563 -1.2113 0.3038 8736TIP3 H282783 4.687 2.889 0.183 -1.6314 -0.1302 -0.0474 8737TIP3 OH282784 5.228 1.075 12.262 0.2514 -0.1505 -0.0960 8737TIP3 H182785 5.189 1.041 12.342 2.3311 0.0849 1.0956 8737TIP3 H282786 5.307 1.023 12.250 0.2878 0.2162 -1.6904 8738TIP3 OH282787 1.990 9.885 9.866 -0.0530 -0.0832 -0.0724 8738TIP3 H182788 2.043 9.806 9.860 -0.2444 -0.1159 -2.3884 8738TIP3 H282789 2.045 9.947 9.914 1.2974 -0.7241 -0.7339 8739TIP3 OH282790 11.205 2.557 12.040 0.4416 -0.4973 0.0405 8739TIP3 H182791 11.137 2.520 12.097 0.6709 2.0842 2.1692 8739TIP3 H282792 11.159 2.617 11.983 0.6729 -0.2348 0.1268 8740TIP3 OH282793 5.398 10.766 10.270 0.0909 0.2544 -0.2588 8740TIP3 H182794 5.310 10.729 10.259 -1.0988 2.5778 0.6296 8740TIP3 H282795 5.399 10.796 10.361 1.5355 0.9382 -0.4876 8741TIP3 OH282796 10.579 11.182 8.705 -0.3165 0.6034 0.2350 8741TIP3 H182797 10.504 11.123 8.697 -1.8114 2.4639 -0.4410 8741TIP3 H282798 10.643 11.133 8.756 -1.3059 -1.6984 -0.5747 8742TIP3 OH282799 2.181 2.375 4.101 -0.1072 0.0960 -0.0573 8742TIP3 H182800 2.159 2.344 4.013 -0.1984 -1.5324 0.5155 8742TIP3 H282801 2.114 2.440 4.121 -0.2611 0.2692 -1.0663 8743TIP3 OH282802 0.393 8.637 10.128 0.1841 0.0550 0.5285 8743TIP3 H182803 0.312 8.628 10.078 -1.0982 -0.4297 2.5797 8743TIP3 H282804 0.366 8.673 10.212 2.1972 0.4636 1.0583 8744TIP3 OH282805 7.734 7.506 9.186 -0.5341 -0.0497 -0.3263 8744TIP3 H182806 7.716 7.554 9.105 -1.9509 1.5461 0.8522 8744TIP3 H282807 7.807 7.554 9.227 0.5907 -1.2137 -0.8998 8745TIP3 OH282808 2.094 6.681 10.649 -0.4725 -0.0528 -0.0438 8745TIP3 H182809 2.169 6.643 10.603 0.4643 -0.1448 1.4963 8745TIP3 H282810 2.040 6.605 10.673 -0.5426 -0.0724 -0.2582 8746TIP3 OH282811 1.111 8.863 10.114 0.0875 0.3462 -0.0306 8746TIP3 H182812 1.113 8.956 10.092 -0.7875 -0.0990 -2.3229 8746TIP3 H282813 1.020 8.837 10.097 0.2690 -0.8882 0.7718 8747TIP3 OH282814 0.227 4.585 11.417 0.0896 -0.1341 0.0577 8747TIP3 H182815 0.316 4.590 11.453 0.5401 0.8331 -1.1075 8747TIP3 H282816 0.170 4.577 11.494 1.0882 0.7082 0.9266 8748TIP3 OH282817 8.883 6.816 4.167 0.0482 0.0646 -0.2561 8748TIP3 H182818 8.854 6.904 4.191 1.2808 1.1567 -2.4851 8748TIP3 H282819 8.948 6.830 4.099 1.4269 -2.5428 0.3970 8749TIP3 OH282820 5.848 8.694 11.438 -0.5853 -0.4516 -0.2753 8749TIP3 H182821 5.871 8.787 11.442 -0.8146 -0.3222 -1.3831 8749TIP3 H282822 5.810 8.683 11.350 -0.1395 -1.6844 -0.3347 8750TIP3 OH282823 10.666 1.051 9.581 0.2518 0.0202 0.2361 8750TIP3 H182824 10.712 1.079 9.660 2.6826 -0.8084 -0.7974 8750TIP3 H282825 10.635 1.133 9.542 1.7148 0.7407 0.5062 8751TIP3 OH282826 4.243 1.561 9.340 0.4607 0.1341 0.1995 8751TIP3 H182827 4.289 1.530 9.262 1.3291 -0.2256 0.8355 8751TIP3 H282828 4.151 1.566 9.314 0.6885 -0.3285 -0.7335 8752TIP3 OH282829 3.902 10.864 9.024 -0.1024 -0.2227 0.0350 8752TIP3 H182830 3.863 10.795 8.971 -3.9427 1.8668 -0.2214 8752TIP3 H282831 3.901 10.941 8.967 0.6127 0.8932 1.4624 8753TIP3 OH282832 4.782 2.730 0.304 0.1063 0.2372 -0.2353 8753TIP3 H182833 4.867 2.774 0.306 0.3106 -0.0235 3.2689 8753TIP3 H282834 4.802 2.642 0.272 0.5744 0.9727 -2.1742 8754TIP3 OH282835 7.012 4.429 9.604 0.8662 0.3188 -0.5858 8754TIP3 H182836 6.939 4.409 9.545 0.1036 0.4373 0.2904 8754TIP3 H282837 7.085 4.450 9.546 0.6044 -1.1664 -1.5014 8755TIP3 OH282838 8.748 11.119 0.493 0.1329 -0.9214 -0.3789 8755TIP3 H182839 8.674 11.096 0.436 0.2498 -0.2864 -0.7931 8755TIP3 H282840 8.710 11.120 0.581 -0.3217 -0.7601 -0.5712 8756TIP3 OH282841 3.922 3.843 0.042 0.2015 0.1674 -0.2436 8756TIP3 H182842 3.992 3.890 -0.003 1.3881 -0.6301 0.6845 8756TIP3 H282843 3.876 3.796 -0.027 0.0934 1.2987 -0.9649 8757TIP3 OH282844 4.440 2.836 13.354 0.0802 0.3775 -0.2758 8757TIP3 H182845 4.449 2.801 13.443 1.7951 3.3692 0.8671 8757TIP3 H282846 4.450 2.759 13.298 1.6673 -1.2750 2.0457 8758TIP3 OH282847 0.567 8.648 8.625 -0.9343 0.0690 0.4103 8758TIP3 H182848 0.614 8.566 8.640 -3.7285 -1.4534 1.8002 8758TIP3 H282849 0.550 8.649 8.531 2.1881 0.9814 -0.2425 8759TIP3 OH282850 3.147 4.638 2.277 0.1331 -0.4104 -0.0987 8759TIP3 H182851 3.191 4.553 2.269 -0.2393 -0.6451 0.3349 8759TIP3 H282852 3.091 4.644 2.200 -0.9167 -1.1948 0.5747 8760TIP3 OH282853 4.820 8.097 10.009 0.0177 0.4798 0.1577 8760TIP3 H182854 4.802 8.133 10.096 -1.8871 -0.7174 0.3229 8760TIP3 H282855 4.737 8.059 9.981 1.0822 -0.8905 -1.3614 8761TIP3 OH282856 10.816 2.360 11.345 0.0514 0.1668 -0.3206 8761TIP3 H182857 10.841 2.425 11.279 -1.3224 -0.1335 -1.1842 8761TIP3 H282858 10.722 2.373 11.356 -0.0235 -0.8737 0.3796 8762TIP3 OH282859 4.195 4.509 9.943 0.2764 -0.4473 -0.1117 8762TIP3 H182860 4.278 4.558 9.945 -0.6707 1.2243 0.2916 8762TIP3 H282861 4.190 4.469 10.030 -1.1689 2.8101 1.4794 8763TIP3 OH282862 3.043 4.264 12.086 -0.1621 0.2792 0.2672 8763TIP3 H182863 3.084 4.211 12.154 1.4497 -3.1404 -3.0313 8763TIP3 H282864 3.116 4.298 12.034 -1.3236 0.7156 -1.1491 8764TIP3 OH282865 3.582 10.869 8.845 -0.0708 0.8096 -0.6648 8764TIP3 H182866 3.603 10.962 8.850 1.3654 0.4710 0.9009 8764TIP3 H282867 3.488 10.864 8.861 -0.0118 1.9513 0.1412 8765TIP3 OH282868 4.752 7.330 0.919 -0.0217 0.1783 0.6466 8765TIP3 H182869 4.831 7.287 0.953 0.5493 1.9736 1.7794 8765TIP3 H282870 4.760 7.324 0.824 2.0900 1.2255 0.6778 8766TIP3 OH282871 6.270 3.364 10.069 0.2344 0.5869 -0.1484 8766TIP3 H182872 6.322 3.444 10.057 2.3297 -0.8093 -0.9934 8766TIP3 H282873 6.292 3.310 9.994 1.4918 -2.1384 2.0181 8767TIP3 OH282874 4.694 0.127 10.539 -0.2971 -0.1872 0.3266 8767TIP3 H182875 4.720 0.110 10.448 -2.5372 -1.0452 -0.2205 8767TIP3 H282876 4.774 0.111 10.590 0.4533 -1.9155 -1.2752 8768TIP3 OH282877 10.412 10.127 9.327 -0.2053 -0.0246 -0.3005 8768TIP3 H182878 10.451 10.210 9.299 0.9644 -1.3080 -2.6868 8768TIP3 H282879 10.412 10.133 9.423 3.8745 1.0077 -0.1617 8769TIP3 OH282880 0.430 2.739 10.806 0.0424 0.2058 0.2202 8769TIP3 H182881 0.419 2.646 10.784 0.5047 -0.2955 1.9399 8769TIP3 H282882 0.482 2.775 10.734 -0.2139 -0.8420 -0.5121 8770TIP3 OH282883 7.650 10.856 13.068 -0.0026 -0.6657 0.2331 8770TIP3 H182884 7.572 10.800 13.079 0.0855 -0.6923 0.7533 8770TIP3 H282885 7.705 10.807 13.007 -0.0130 -1.0648 0.5337 8771TIP3 OH282886 9.352 1.568 9.032 -0.4671 -0.0502 0.3123 8771TIP3 H182887 9.370 1.501 8.966 -0.9489 0.8760 -0.7819 8771TIP3 H282888 9.339 1.519 9.113 -1.4546 -1.3297 -0.5935 8772TIP3 OH282889 8.101 8.353 10.873 -0.0427 -0.2940 0.1756 8772TIP3 H182890 8.039 8.362 10.945 1.4065 -0.3786 1.4863 8772TIP3 H282891 8.121 8.443 10.847 -0.6213 -0.2644 -0.1883 8773TIP3 OH282892 1.009 3.635 3.368 0.0496 -0.0896 -0.5048 8773TIP3 H182893 1.076 3.702 3.380 0.0774 -0.1871 -0.1262 8773TIP3 H282894 1.033 3.565 3.428 -1.1409 0.4420 0.6246 8774TIP3 OH282895 0.190 5.599 1.131 0.1136 0.9930 0.6513 8774TIP3 H182896 0.228 5.679 1.166 -0.6460 1.8430 -0.4205 8774TIP3 H282897 0.216 5.598 1.039 -0.6099 0.4472 0.4433 8775TIP3 OH282898 7.391 3.521 12.690 -0.2863 -0.5847 -0.0499 8775TIP3 H182899 7.382 3.543 12.598 1.6629 0.2307 -0.0888 8775TIP3 H282900 7.421 3.430 12.690 1.3059 -0.0841 -0.3193 8776TIP3 OH282901 0.404 1.976 11.099 -0.3943 0.0210 -0.0307 8776TIP3 H182902 0.459 1.978 11.177 -0.0650 -0.3557 -0.2493 8776TIP3 H282903 0.432 1.898 11.052 -1.6157 -0.6060 0.2247 8777TIP3 OH282904 7.785 9.215 11.082 0.2486 0.3465 0.3760 8777TIP3 H182905 7.766 9.280 11.015 0.1336 0.6049 0.6586 8777TIP3 H282906 7.828 9.144 11.035 0.6535 0.7592 0.1208 8778TIP3 OH282907 3.595 9.257 1.276 -0.6986 -0.1931 -0.0501 8778TIP3 H182908 3.582 9.211 1.194 -1.6271 1.2582 -0.7517 8778TIP3 H282909 3.641 9.338 1.251 -0.8420 0.1851 0.8694 8779TIP3 OH282910 8.946 1.453 9.728 -0.2880 -0.3169 0.0164 8779TIP3 H182911 8.869 1.441 9.785 -0.7938 -0.0139 -0.5909 8779TIP3 H282912 9.009 1.389 9.760 -0.2323 0.4244 1.4721 8780TIP3 OH282913 9.601 2.308 10.937 0.2855 0.3021 -0.3305 8780TIP3 H182914 9.544 2.330 11.011 -2.6576 -1.5801 -1.8300 8780TIP3 H282915 9.633 2.220 10.957 1.9237 0.9522 0.0206 8781TIP3 OH282916 2.682 2.255 11.715 -0.0616 0.5384 -0.1957 8781TIP3 H182917 2.733 2.174 11.710 -0.0710 0.5643 -0.7146 8781TIP3 H282918 2.617 2.238 11.783 -1.0623 -0.4552 -1.3646 8782TIP3 OH282919 7.341 8.974 9.483 -0.2533 0.0113 0.4272 8782TIP3 H182920 7.313 9.035 9.552 -4.0003 0.4723 -1.2775 8782TIP3 H282921 7.420 9.014 9.447 0.2793 1.1299 2.6658 8783TIP3 OH282922 3.042 3.720 3.369 -0.4859 0.0049 0.2218 8783TIP3 H182923 2.999 3.683 3.291 -1.9345 0.7988 0.5982 8783TIP3 H282924 2.979 3.706 3.440 0.3293 0.2957 1.0158 8784TIP3 OH282925 2.642 5.043 11.765 0.6146 -0.6719 0.3596 8784TIP3 H182926 2.554 5.006 11.773 -0.1617 0.9113 -0.3253 8784TIP3 H282927 2.655 5.090 11.848 -0.3642 1.3782 -0.5736 8785TIP3 OH282928 0.658 11.586 10.323 -0.8032 0.2833 0.1348 8785TIP3 H182929 0.704 11.633 10.393 -1.3327 -0.8442 1.2654 8785TIP3 H282930 0.606 11.654 10.279 -1.2226 0.8521 1.4642 8786TIP3 OH282931 2.970 4.441 3.321 -0.0215 0.2893 0.4113 8786TIP3 H182932 2.999 4.375 3.257 -1.3068 0.4623 -0.3747 8786TIP3 H282933 2.955 4.392 3.401 -2.1276 -0.6269 -0.4896 8787TIP3 OH282934 0.715 7.597 4.043 -0.3877 -0.3647 -0.4933 8787TIP3 H182935 0.706 7.644 4.125 0.6642 -1.0196 0.0239 8787TIP3 H282936 0.690 7.507 4.063 -1.2608 -0.2900 -1.1885 8788TIP3 OH282937 4.234 2.619 8.792 0.2398 0.1462 0.0883 8788TIP3 H182938 4.171 2.621 8.720 0.7938 -1.5371 -0.4882 8788TIP3 H282939 4.257 2.710 8.807 -1.1881 0.6625 -0.7027 8789TIP3 OH282940 4.709 6.594 10.643 -0.0545 0.4214 -0.3922 8789TIP3 H182941 4.619 6.611 10.615 0.3359 2.6159 -0.5176 8789TIP3 H282942 4.718 6.499 10.638 -1.9755 0.2376 -1.5809 8790TIP3 OH282943 0.472 1.917 8.809 0.1001 -0.0612 -0.3032 8790TIP3 H182944 0.444 1.975 8.738 -0.8459 0.4464 0.4707 8790TIP3 H282945 0.393 1.869 8.832 0.0889 0.6577 1.2381 8791TIP3 OH282946 11.561 8.431 8.381 0.5641 -0.2575 -0.1226 8791TIP3 H182947 11.478 8.442 8.335 0.7122 0.2856 -0.2656 8791TIP3 H282948 11.545 8.469 8.468 0.5741 -0.4235 -0.0477 8792TIP3 OH282949 9.266 8.434 4.313 0.4105 0.2464 0.3786 8792TIP3 H182950 9.189 8.446 4.369 0.0357 3.1687 -0.5573 8792TIP3 H282951 9.267 8.512 4.258 3.6917 -0.0203 -0.1340 8793TIP3 OH282952 4.671 1.627 9.586 -0.2605 0.1227 0.2642 8793TIP3 H182953 4.650 1.685 9.660 0.1854 -1.0870 1.3888 8793TIP3 H282954 4.585 1.597 9.556 -0.5020 1.3851 -0.3812 8794TIP3 OH282955 10.408 0.719 2.109 0.2738 -0.2511 0.5982 8794TIP3 H182956 10.427 0.805 2.072 0.8384 -1.8257 -3.2707 8794TIP3 H282957 10.490 0.692 2.150 0.5950 0.3794 0.3844 8795TIP3 OH282958 3.513 10.468 9.534 -0.2886 0.5870 -0.2640 8795TIP3 H182959 3.549 10.529 9.599 3.6422 0.1733 -1.8107 8795TIP3 H282960 3.504 10.520 9.455 -1.4700 0.2162 -0.3867 8796TIP3 OH282961 0.071 9.897 0.458 -0.3409 0.0768 -0.1859 8796TIP3 H182962 0.151 9.881 0.408 -0.5144 -2.1184 0.1173 8796TIP3 H282963 0.012 9.939 0.395 0.1624 -0.6692 -1.1958 8797TIP3 OH282964 3.772 6.712 10.500 0.4468 0.3884 0.0441 8797TIP3 H182965 3.835 6.640 10.506 -0.3845 -0.5104 -1.3671 8797TIP3 H282966 3.806 6.779 10.558 1.1719 -1.2064 1.5399 8798TIP3 OH282967 10.920 2.736 10.971 -0.4009 -0.1773 -0.1752 8798TIP3 H182968 10.892 2.779 10.891 -2.9378 0.8746 1.1503 8798TIP3 H282969 10.983 2.797 11.011 -0.3356 0.0318 -0.5980 8799TIP3 OH282970 0.954 10.845 12.384 -0.1752 -0.1133 -0.5804 8799TIP3 H182971 1.046 10.819 12.389 -0.4915 -1.3611 -0.8562 8799TIP3 H282972 0.950 10.905 12.309 0.0392 -1.9561 -2.1622 8800TIP3 OH282973 4.143 10.879 3.801 0.3279 0.5227 -0.1746 8800TIP3 H182974 4.107 10.806 3.850 0.8382 0.9545 0.8721 8800TIP3 H282975 4.196 10.838 3.732 2.6584 -0.1914 1.8922 8801TIP3 OH282976 4.380 3.225 9.522 0.1130 -0.2631 0.5468 8801TIP3 H182977 4.333 3.177 9.454 0.9422 -0.2952 -0.0210 8801TIP3 H282978 4.321 3.223 9.598 0.6056 -3.2211 0.9541 8802TIP3 OH282979 11.611 9.874 12.518 -0.1952 -0.3432 -0.3734 8802TIP3 H182980 11.605 9.888 12.613 1.8349 -0.0114 -0.2339 8802TIP3 H282981 11.538 9.923 12.481 1.7272 3.7648 0.7275 8803TIP3 OH282982 5.046 6.862 11.822 -0.1488 0.0311 -0.2811 8803TIP3 H182983 4.951 6.864 11.809 -0.3268 0.6336 0.9547 8803TIP3 H282984 5.057 6.870 11.917 1.1653 1.1398 -0.5024 8804TIP3 OH282985 5.963 8.468 12.271 -0.8059 0.1590 0.0702 8804TIP3 H182986 5.901 8.522 12.222 -2.6274 -1.5466 0.3440 8804TIP3 H282987 6.021 8.431 12.205 -1.1208 0.4763 -0.3861 8805TIP3 OH282988 3.220 11.327 10.321 -0.1884 0.2610 0.0110 8805TIP3 H182989 3.177 11.310 10.405 0.5849 0.2159 0.4111 8805TIP3 H282990 3.285 11.257 10.313 -0.0730 0.4220 -0.4916 8806TIP3 OH282991 1.701 4.335 3.217 0.1937 0.5450 0.0374 8806TIP3 H182992 1.640 4.377 3.157 -0.0124 1.1913 0.6902 8806TIP3 H282993 1.666 4.246 3.228 -0.0578 0.5891 -0.3830 8807TIP3 OH282994 -0.017 1.024 13.021 0.5269 -0.2286 0.4296 8807TIP3 H182995 0.001 1.002 13.112 0.2233 -0.2270 0.4920 8807TIP3 H282996 0.059 1.074 12.992 1.1295 -1.1727 0.3459 8808TIP3 OH282997 3.187 3.294 2.513 0.3840 0.7389 0.1789 8808TIP3 H182998 3.187 3.292 2.609 2.7785 0.4162 0.2460 8808TIP3 H282999 3.215 3.383 2.491 -0.9403 1.0668 -0.2753 8809TIP3 OH283000 9.838 0.722 2.807 0.4232 -0.1736 -0.1202 8809TIP3 H183001 9.802 0.674 2.732 -2.5254 -0.0887 1.0901 8809TIP3 H283002 9.898 0.660 2.849 1.0373 -0.7092 -1.7190 8810TIP3 OH283003 2.001 3.491 13.185 0.1683 -0.6149 -0.5921 8810TIP3 H183004 2.035 3.484 13.274 -1.0919 -2.3039 -0.1840 8810TIP3 H283005 2.070 3.454 13.130 1.3576 1.3210 -0.4724 8811TIP3 OH283006 5.149 7.194 10.619 0.2820 -0.2745 -0.0314 8811TIP3 H183007 5.059 7.169 10.639 0.5198 -1.2122 -0.0907 8811TIP3 H283008 5.154 7.287 10.641 0.4533 -1.0711 4.1575 8812TIP3 OH283009 4.149 0.068 11.731 0.0835 -0.5284 -0.5564 8812TIP3 H183010 4.167 0.109 11.816 0.4505 -1.5232 -0.1361 8812TIP3 H283011 4.056 0.086 11.715 0.5179 1.5959 -1.0393 8813TIP3 OH283012 1.345 4.672 12.728 -0.2642 -0.5452 0.1289 8813TIP3 H183013 1.410 4.742 12.723 0.8153 -1.5211 -0.1333 8813TIP3 H283014 1.397 4.593 12.743 -1.4398 -1.2985 0.3467 8814TIP3 OH283015 7.266 1.451 10.442 0.3624 0.2029 0.3628 8814TIP3 H183016 7.228 1.365 10.423 0.5824 0.3437 -0.8599 8814TIP3 H283017 7.197 1.499 10.487 -0.0028 -0.3950 0.4515 8815TIP3 OH283018 1.692 2.644 10.726 0.1132 -0.3070 -0.6540 8815TIP3 H183019 1.766 2.677 10.778 -0.3795 -0.0623 -0.0921 8815TIP3 H283020 1.618 2.700 10.752 0.2066 1.0235 -2.9374 8816TIP3 OH283021 4.498 10.197 4.857 0.2016 0.1611 0.7120 8816TIP3 H183022 4.412 10.190 4.898 -0.2015 -0.3066 -0.1749 8816TIP3 H283023 4.555 10.140 4.908 -0.9578 -2.7593 -1.0228 8817TIP3 OH283024 2.862 1.863 12.621 0.1550 -0.3502 -0.2398 8817TIP3 H183025 2.769 1.855 12.643 -0.2774 1.8331 -0.9786 8817TIP3 H283026 2.908 1.831 12.699 -1.2355 -0.0951 0.7289 8818TIP3 OH283027 10.831 1.805 13.292 -1.4642 0.3969 0.1335 8818TIP3 H183028 10.910 1.759 13.321 -2.0784 -0.9386 -0.2386 8818TIP3 H283029 10.860 1.859 13.219 -0.7989 0.3100 0.3255 8819TIP3 OH283030 5.887 5.589 9.629 -0.2546 0.2486 0.3019 8819TIP3 H183031 5.947 5.603 9.703 0.1295 -1.0092 0.2487 8819TIP3 H283032 5.807 5.556 9.669 -0.1348 -0.1919 0.1771 8820TIP3 OH283033 3.602 1.104 10.124 0.9106 -0.2867 0.5589 8820TIP3 H183034 3.581 1.037 10.059 -0.8645 0.1703 0.5915 8820TIP3 H283035 3.571 1.066 10.207 2.3174 -0.4863 1.0201 8821TIP3 OH283036 3.223 7.282 12.530 0.3795 0.2514 -0.3637 8821TIP3 H183037 3.198 7.311 12.442 -0.0038 0.2102 -0.2678 8821TIP3 H283038 3.235 7.188 12.522 1.0900 0.3545 -0.5486 8822TIP3 OH283039 5.798 4.298 9.151 -0.1684 0.2688 0.6012 8822TIP3 H183040 5.891 4.282 9.137 -0.5619 -1.1879 -0.6260 8822TIP3 H283041 5.754 4.239 9.090 -1.9033 1.0309 1.0509 8823TIP3 OH283042 11.200 10.952 10.025 -0.3051 0.0916 -0.2016 8823TIP3 H183043 11.147 11.023 10.061 2.6203 3.3128 -1.6527 8823TIP3 H283044 11.234 10.906 10.102 -1.2385 1.0975 0.8490 8824TIP3 OH283045 1.686 9.252 8.817 0.0033 -0.0168 -0.6005 8824TIP3 H183046 1.622 9.190 8.782 -0.6924 1.0125 -1.1873 8824TIP3 H283047 1.635 9.329 8.842 0.4962 -0.5612 2.4524 8825TIP3 OH283048 8.080 8.335 11.595 -0.2075 0.6759 0.6032 8825TIP3 H183049 8.092 8.320 11.689 2.5328 -0.7465 0.1033 8825TIP3 H283050 8.059 8.249 11.559 -1.6517 1.2785 -0.0931 8826TIP3 OH283051 3.452 4.898 12.168 -0.7821 -0.6657 0.1049 8826TIP3 H183052 3.373 4.887 12.220 -1.4929 -2.5371 -1.2540 8826TIP3 H283053 3.428 4.867 12.080 1.1091 -0.1417 -0.6564 8827TIP3 OH283054 4.314 8.974 4.346 0.1185 0.2971 0.4164 8827TIP3 H183055 4.361 9.055 4.327 -0.2183 0.3879 -0.0310 8827TIP3 H283056 4.380 8.917 4.385 1.0447 -0.1743 -1.7000 8828TIP3 OH283057 5.255 6.417 10.301 0.4905 -0.0261 0.0352 8828TIP3 H183058 5.315 6.351 10.337 -2.7308 -2.7546 0.9902 8828TIP3 H283059 5.236 6.386 10.213 0.8519 1.1220 -0.4623 8829TIP3 OH283060 9.680 0.623 4.782 -0.7790 -0.5902 -0.4278 8829TIP3 H183061 9.592 0.632 4.744 -2.1653 1.1626 2.7852 8829TIP3 H283062 9.671 0.551 4.845 -0.5832 0.9511 1.4326 8830TIP3 OH283063 1.921 10.593 9.892 0.0317 0.3988 0.0141 8830TIP3 H183064 2.002 10.543 9.899 -0.8247 -0.9940 0.3207 8830TIP3 H283065 1.863 10.555 9.957 -0.7014 1.7457 0.1899 8831TIP3 OH283066 2.202 5.437 9.159 -0.1109 -0.1014 -0.1734 8831TIP3 H183067 2.109 5.455 9.147 -0.6307 -0.9619 1.9418 8831TIP3 H283068 2.231 5.399 9.076 -2.3971 -2.5622 0.0059 8832TIP3 OH283069 9.612 2.700 9.019 -0.0820 -0.3804 0.1901 8832TIP3 H183070 9.527 2.737 9.042 0.2023 0.2454 0.2658 8832TIP3 H283071 9.614 2.615 9.063 -0.8395 -0.5953 -0.1779 8833TIP3 OH283072 3.640 4.432 12.418 -0.0065 0.2196 -0.1100 8833TIP3 H183073 3.604 4.483 12.346 -0.9045 0.8686 0.7616 8833TIP3 H283074 3.593 4.349 12.414 -3.2456 1.6955 2.1385 8834TIP3 OH283075 2.184 8.608 1.249 -0.3897 -0.2734 -0.3882 8834TIP3 H183076 2.088 8.606 1.250 -0.3980 -2.3963 -0.9977 8834TIP3 H283077 2.209 8.523 1.213 1.7068 1.0017 -2.2044 8835TIP3 OH283078 5.290 4.743 12.346 -0.2948 -0.3646 0.3630 8835TIP3 H183079 5.323 4.655 12.330 -1.5725 -0.8408 0.2440 8835TIP3 H283080 5.221 4.755 12.282 1.2749 1.5841 -1.1063 8836TIP3 OH283081 0.989 3.990 12.997 -0.0016 0.0869 0.0174 8836TIP3 H183082 1.050 3.917 12.986 0.5809 0.5888 -0.1881 8836TIP3 H283083 0.916 3.954 13.047 -1.0166 -1.3433 -2.3485 8837TIP3 OH283084 5.539 9.759 2.531 0.1862 0.2295 0.4631 8837TIP3 H183085 5.525 9.852 2.549 2.4292 0.7687 -0.2814 8837TIP3 H283086 5.628 9.742 2.560 0.5800 -1.1645 -1.3934 8838TIP3 OH283087 4.169 5.262 2.972 -0.3187 0.1241 0.3074 8838TIP3 H183088 4.168 5.347 2.928 -1.6859 0.3888 0.8017 8838TIP3 H283089 4.221 5.206 2.914 1.0078 1.4073 0.2256 8839TIP3 OH283090 6.031 10.879 10.597 0.3094 0.2480 -0.3510 8839TIP3 H183091 6.028 10.940 10.523 0.7414 -0.0238 -0.5992 8839TIP3 H283092 6.078 10.803 10.563 1.1260 0.3947 0.4031 8840TIP3 OH283093 10.469 0.412 8.835 -0.3645 0.5615 -0.5629 8840TIP3 H183094 10.476 0.452 8.921 0.9995 -0.2638 -0.2648 8840TIP3 H283095 10.512 0.474 8.776 1.4269 -0.2311 -0.1578 8841TIP3 OH283096 10.254 1.435 12.820 0.1230 0.1301 -1.1320 8841TIP3 H183097 10.189 1.427 12.889 0.6788 -0.0882 -0.6183 8841TIP3 H283098 10.330 1.475 12.863 1.5177 -2.5802 -0.8768 8842TIP3 OH283099 7.548 6.931 12.825 0.1565 0.4480 0.0235 8842TIP3 H183100 7.512 6.959 12.740 2.1589 0.1519 -0.9873 8842TIP3 H283101 7.546 7.009 12.879 -0.5833 0.8091 -0.5117 8843TIP3 OH283102 10.450 1.609 10.103 0.1160 0.1899 -0.2206 8843TIP3 H183103 10.428 1.537 10.043 -0.2828 0.8787 -0.9075 8843TIP3 H283104 10.433 1.573 10.190 -0.7417 -0.3298 -0.5889 8844TIP3 OH283105 1.066 10.518 3.756 0.1547 -0.9333 -0.1612 8844TIP3 H183106 1.056 10.585 3.689 -0.9041 -0.2598 0.6381 8844TIP3 H283107 1.142 10.467 3.729 -0.1301 -0.5447 -1.7520 8845TIP3 OH283108 3.966 4.323 2.040 0.1226 -0.5879 0.3537 8845TIP3 H183109 4.032 4.389 2.062 1.9710 -2.3720 0.3971 8845TIP3 H283110 3.962 4.267 2.117 1.1390 -2.5189 -0.9412 8846TIP3 OH283111 1.301 8.265 12.111 -0.4817 0.0486 0.2825 8846TIP3 H183112 1.369 8.331 12.123 -0.1255 -0.3765 0.6174 8846TIP3 H283113 1.244 8.275 12.188 1.2049 -1.9632 1.8935 8847TIP3 OH283114 3.887 10.583 10.490 -0.0883 -0.4386 0.3326 8847TIP3 H183115 3.808 10.537 10.461 0.4063 -1.4069 0.4701 8847TIP3 H283116 3.959 10.528 10.459 0.4986 -0.1559 1.1729 8848TIP3 OH283117 3.575 5.969 9.225 -0.0704 -0.0370 -0.3775 8848TIP3 H183118 3.538 5.886 9.195 -1.1933 0.3050 0.0326 8848TIP3 H283119 3.583 6.022 9.146 -0.8920 0.0433 -0.4138 8849TIP3 OH283120 8.333 2.215 8.646 0.4715 0.2583 0.2455 8849TIP3 H183121 8.290 2.190 8.564 -0.3736 0.0223 0.7488 8849TIP3 H283122 8.403 2.151 8.657 2.0157 1.5521 -1.3663 8850TIP3 OH283123 6.434 2.740 0.198 -0.4446 0.2350 0.1989 8850TIP3 H183124 6.463 2.649 0.198 0.6174 0.5583 0.5585 8850TIP3 H283125 6.397 2.753 0.285 -0.7661 0.1053 0.0850 8851TIP3 OH283126 11.055 10.715 8.789 -0.3517 -0.5106 0.2787 8851TIP3 H183127 11.043 10.685 8.699 -0.9674 0.3874 0.0574 8851TIP3 H283128 11.139 10.676 8.815 0.9939 1.0063 -1.4526 8852TIP3 OH283129 7.572 11.241 0.615 -0.4187 -0.3495 -0.2481 8852TIP3 H183130 7.546 11.231 0.707 -0.5949 -1.4441 -0.4013 8852TIP3 H283131 7.601 11.332 0.608 1.1944 -0.6849 1.2926 8853TIP3 OH283132 6.686 10.638 10.362 -0.3299 -0.3350 0.4905 8853TIP3 H183133 6.721 10.550 10.350 -1.5374 -0.7038 -0.5070 8853TIP3 H283134 6.763 10.693 10.376 0.4571 -1.4906 0.8053 8854TIP3 OH283135 2.082 5.983 13.186 0.3536 0.0911 0.4576 8854TIP3 H183136 2.170 5.996 13.221 0.8666 -0.4833 -0.5505 8854TIP3 H283137 2.024 5.992 13.261 1.0210 2.9735 0.7375 8855TIP3 OH283138 5.526 3.965 12.267 -0.1412 0.3091 0.6232 8855TIP3 H183139 5.611 4.008 12.256 0.5075 -1.0067 0.3167 8855TIP3 H283140 5.504 3.976 12.359 -0.5685 2.2972 0.3249 8856TIP3 OH283141 5.449 10.673 2.085 -0.2661 0.2161 -0.0282 8856TIP3 H183142 5.492 10.633 2.160 0.4405 0.7595 -0.1275 8856TIP3 H283143 5.481 10.763 2.085 0.1143 0.1008 -1.2411 8857TIP3 OH283144 9.966 4.272 10.898 -0.3486 0.4953 -0.2074 8857TIP3 H183145 9.984 4.187 10.859 0.7976 0.7835 -0.3681 8857TIP3 H283146 9.877 4.266 10.932 0.2033 -1.2377 1.0497 8858TIP3 OH283147 6.945 0.533 3.374 0.3922 -0.0209 0.1287 8858TIP3 H183148 6.901 0.547 3.458 2.0170 -0.2793 1.0564 8858TIP3 H283149 6.874 0.520 3.312 -0.9103 1.6991 1.1684 8859TIP3 OH283150 0.980 5.358 8.993 -0.0420 -0.0371 0.0724 8859TIP3 H183151 0.966 5.415 9.069 -0.0239 0.6679 -0.4398 8859TIP3 H283152 0.897 5.311 8.983 0.1675 -0.6059 0.9008 8860TIP3 OH283153 1.548 0.281 12.414 -0.1868 -0.2645 -0.5387 8860TIP3 H183154 1.529 0.205 12.358 -3.4005 -0.3395 0.4252 8860TIP3 H283155 1.575 0.242 12.497 -0.9560 -0.3760 -0.3275 8861TIP3 OH283156 2.783 5.392 11.684 0.1611 -0.5162 0.1027 8861TIP3 H183157 2.720 5.380 11.755 0.8318 0.0654 0.8056 8861TIP3 H283158 2.860 5.430 11.726 -0.2037 1.8967 -1.2574 8862TIP3 OH283159 5.529 4.463 11.422 -0.5573 0.3355 -0.7431 8862TIP3 H183160 5.446 4.423 11.447 0.4848 -1.8143 -0.5304 8862TIP3 H283161 5.551 4.521 11.496 0.0111 -2.1029 1.1380 8863TIP3 OH283162 3.263 1.985 9.692 -0.1923 -0.6385 -0.1833 8863TIP3 H183163 3.290 2.075 9.712 -0.1623 -0.6404 -0.2169 8863TIP3 H283164 3.176 1.995 9.652 -0.1592 -0.6195 -0.2503 8864TIP3 OH283165 1.646 1.942 11.207 0.1661 -0.1421 -0.5213 8864TIP3 H183166 1.660 1.881 11.280 1.7701 2.1054 1.1623 8864TIP3 H283167 1.698 1.905 11.135 1.6873 -0.4474 0.6735 8865TIP3 OH283168 2.823 5.521 12.215 0.1858 0.0966 -0.1897 8865TIP3 H183169 2.768 5.583 12.262 0.9809 0.1556 0.6939 8865TIP3 H283170 2.766 5.447 12.197 -0.1039 0.0131 1.0226 8866TIP3 OH283171 2.902 4.008 11.321 -0.1170 0.1016 0.2323 8866TIP3 H183172 2.931 4.021 11.231 -0.3536 1.6656 0.3404 8866TIP3 H283173 2.806 4.006 11.315 -0.1479 0.6378 0.4841 8867TIP3 OH283174 2.959 7.983 13.018 0.2868 0.4888 0.4202 8867TIP3 H183175 2.971 7.963 12.925 0.2288 0.0937 0.4939 8867TIP3 H283176 2.886 8.044 13.021 -1.1969 -1.2143 0.3720 8868TIP3 OH283177 9.704 11.493 9.005 -1.1050 -0.1970 -0.0103 8868TIP3 H183178 9.633 11.498 8.941 0.1295 -0.7741 -1.4869 8868TIP3 H283179 9.707 11.401 9.030 -0.7015 -0.2245 -0.1586 8869TIP3 OH283180 2.853 2.188 2.591 0.4597 -0.2771 0.4786 8869TIP3 H183181 2.829 2.137 2.669 -2.6594 0.4738 0.1143 8869TIP3 H283182 2.815 2.274 2.606 1.9529 0.6754 -0.8506 8870TIP3 OH283183 1.428 1.590 0.452 0.0200 -0.7026 -0.0793 8870TIP3 H183184 1.507 1.538 0.459 2.0094 1.8396 -1.7124 8870TIP3 H283185 1.415 1.625 0.541 0.8889 -0.9220 0.1481 8871TIP3 OH283186 6.098 0.928 12.739 -0.0616 -0.1360 -0.0207 8871TIP3 H183187 6.140 0.860 12.686 1.4313 0.3456 0.4914 8871TIP3 H283188 6.047 0.879 12.803 1.4825 -0.8346 0.7303 8872TIP3 OH283189 4.155 9.866 11.456 0.4821 0.2872 -0.3102 8872TIP3 H183190 4.126 9.796 11.397 -1.5442 -0.2808 1.2337 8872TIP3 H283191 4.240 9.837 11.488 0.1414 -0.9871 -0.4900 8873TIP3 OH283192 9.545 0.298 9.601 -0.1209 -0.3490 -0.4666 8873TIP3 H183193 9.596 0.300 9.520 2.3959 0.9898 1.0605 8873TIP3 H283194 9.600 0.251 9.663 -1.4034 -0.1260 0.8775 8874TIP3 OH283195 8.040 1.921 0.992 -0.1104 0.0850 -0.0909 8874TIP3 H183196 7.989 1.917 0.912 -1.3429 -1.7891 0.7098 8874TIP3 H283197 8.099 1.845 0.986 0.3147 0.3690 0.4264 8875TIP3 OH283198 1.374 2.888 13.030 0.3788 0.2837 -0.0213 8875TIP3 H183199 1.381 2.808 12.978 -0.0318 -0.3820 0.9088 8875TIP3 H283200 1.452 2.938 13.008 0.5017 -0.2371 -0.8312 8876TIP3 OH283201 9.837 10.330 0.217 0.4069 -0.4889 0.4403 8876TIP3 H183202 9.750 10.348 0.251 0.1049 1.5176 -1.2056 8876TIP3 H283203 9.890 10.314 0.295 -1.2158 -0.8488 1.5233 8877TIP3 OH283204 1.253 10.170 9.242 0.5225 -0.0619 -0.2759 8877TIP3 H183205 1.162 10.173 9.211 0.9870 -0.0657 -1.7374 8877TIP3 H283206 1.296 10.242 9.196 1.5991 -1.0289 -0.8540 8878TIP3 OH283207 5.014 8.016 11.344 0.1147 0.0436 -0.3138 8878TIP3 H183208 4.936 8.042 11.393 0.6407 2.9176 -0.8273 8878TIP3 H283209 5.087 8.034 11.404 0.5029 -1.4499 -0.2891 8879TIP3 OH283210 3.145 10.478 1.320 0.2681 0.0605 -0.2272 8879TIP3 H183211 3.130 10.505 1.411 0.0879 -1.7921 0.3361 8879TIP3 H283212 3.204 10.545 1.285 1.0380 0.3691 1.5192 8880TIP3 OH283213 3.875 1.925 0.120 0.2116 -0.4515 0.2534 8880TIP3 H183214 3.875 1.966 0.206 -3.0128 0.9129 -0.2635 8880TIP3 H283215 3.803 1.861 0.124 -0.2376 -0.1141 -1.4890 8881TIP3 OH283216 0.419 3.948 3.397 -0.6065 0.0778 -0.3015 8881TIP3 H183217 0.383 4.011 3.334 -0.9579 1.1030 0.8776 8881TIP3 H283218 0.496 3.911 3.353 0.7084 2.6711 -0.3996 8882TIP3 OH283219 11.411 0.648 12.448 -0.3165 0.0380 0.3107 8882TIP3 H183220 11.340 0.710 12.466 0.7907 1.2516 0.6738 8882TIP3 H283221 11.487 0.687 12.489 0.3461 -1.8152 0.9052 8883TIP3 OH283222 9.176 2.658 1.123 0.5181 0.5131 0.3462 8883TIP3 H183223 9.097 2.647 1.176 0.8054 -1.0025 0.5190 8883TIP3 H283224 9.144 2.667 1.033 0.1334 0.0485 0.4311 8884TIP3 OH283225 2.456 9.367 9.643 -0.0090 0.6463 -0.2342 8884TIP3 H183226 2.480 9.443 9.590 0.2773 1.9977 1.7415 8884TIP3 H283227 2.360 9.362 9.636 -0.0162 1.0899 -0.4857 8885TIP3 OH283228 1.607 10.684 12.210 -0.1975 0.0243 -0.1578 8885TIP3 H183229 1.626 10.632 12.288 -0.5906 -1.6781 -1.1382 8885TIP3 H283230 1.683 10.670 12.153 -0.9704 -0.7111 -1.0369 8886TIP3 OH283231 7.120 9.261 12.580 0.0130 1.0039 -0.2104 8886TIP3 H183232 7.031 9.237 12.556 -0.4005 0.7253 1.4442 8886TIP3 H283233 7.117 9.270 12.676 2.3118 -1.6399 0.2582 8887TIP3 OH283234 4.320 1.934 2.415 0.2361 0.0815 -0.1194 8887TIP3 H183235 4.224 1.938 2.421 0.2680 1.5525 -0.2198 8887TIP3 H283236 4.338 1.845 2.385 -1.2027 0.2147 -1.5459 8888TIP3 OH283237 7.553 4.055 10.290 -0.0796 0.1579 0.6076 8888TIP3 H183238 7.604 3.979 10.264 1.0405 0.8747 0.6573 8888TIP3 H283239 7.481 4.058 10.227 0.2427 -0.5449 0.1915 8889TIP3 OH283240 3.270 10.716 9.495 -0.0289 0.2819 0.5419 8889TIP3 H183241 3.252 10.724 9.401 1.2064 -0.5937 0.2100 8889TIP3 H283242 3.333 10.785 9.514 0.3290 -0.0416 0.5473 8890TIP3 OH283243 11.147 10.818 3.657 -0.1447 -0.2902 0.7130 8890TIP3 H183244 11.079 10.837 3.592 -0.7923 -0.2398 1.3879 8890TIP3 H283245 11.193 10.902 3.669 0.5979 -0.5204 -0.3552 8891TIP3 OH283246 6.655 6.145 4.024 0.6521 0.7397 0.5796 8891TIP3 H183247 6.584 6.097 4.066 -0.5110 0.5105 -1.4855 8891TIP3 H283248 6.733 6.123 4.076 0.1803 -3.2312 -0.0278 8892TIP3 OH283249 3.479 0.118 10.130 0.0010 0.5963 -0.6408 8892TIP3 H183250 3.544 0.071 10.078 -0.0868 0.8691 -1.0047 8892TIP3 H283251 3.446 0.186 10.071 -0.8650 0.2443 -0.5707 8893TIP3 OH283252 4.001 4.691 10.130 -0.3977 -0.3951 0.2639 8893TIP3 H183253 3.938 4.664 10.197 -0.7085 0.0682 0.1625 8893TIP3 H283254 4.081 4.710 10.178 -1.3839 2.6384 0.9076 8894TIP3 OH283255 2.901 4.090 13.066 0.7606 -0.5988 -0.1292 8894TIP3 H183256 2.889 4.044 12.983 -0.2176 -1.4592 0.4572 8894TIP3 H283257 2.812 4.101 13.100 0.9716 1.7090 -0.2044 8895TIP3 OH283258 0.738 0.146 9.225 0.6748 -0.0499 0.8248 8895TIP3 H183259 0.813 0.094 9.193 0.6138 0.5684 -0.3880 8895TIP3 H283260 0.771 0.235 9.230 0.2852 0.0725 1.2308 8896TIP3 OH283261 8.728 7.680 0.986 -0.6116 0.5858 -0.0318 8896TIP3 H183262 8.785 7.734 1.041 -0.3070 -0.8970 1.1691 8896TIP3 H283263 8.784 7.653 0.914 -0.0255 -0.1285 0.6703 8897TIP3 OH283264 4.040 4.365 4.098 0.1556 0.6498 0.6089 8897TIP3 H183265 4.093 4.444 4.090 -0.0519 0.6924 -0.4214 8897TIP3 H283266 3.954 4.391 4.066 0.4466 -0.3598 -1.0733 8898TIP3 OH283267 8.993 3.628 3.239 0.1721 -0.1884 -0.0085 8898TIP3 H183268 9.019 3.537 3.251 1.2077 0.1735 0.6164 8898TIP3 H283269 8.914 3.638 3.291 0.8026 -0.3965 1.0096 8899TIP3 OH283270 5.286 3.230 12.002 0.6302 -0.7639 0.1465 8899TIP3 H183271 5.344 3.255 12.073 0.3599 -1.3363 0.5749 8899TIP3 H283272 5.342 3.183 11.940 1.0780 0.6094 -0.5202 8900TIP3 OH283273 4.399 4.608 8.983 -0.1587 -0.0845 -0.6691 8900TIP3 H183274 4.378 4.692 9.024 -0.1428 -0.2215 -0.3739 8900TIP3 H283275 4.346 4.606 8.903 0.5314 0.6034 -1.1577 8901TIP3 OH283276 2.064 10.783 11.594 0.2747 0.2977 -0.0415 8901TIP3 H183277 2.024 10.782 11.507 1.0647 2.2138 -0.4694 8901TIP3 H283278 2.080 10.691 11.614 -2.0517 -0.3560 -0.8980 8902TIP3 OH283279 2.343 5.415 12.886 0.2051 -0.2579 0.2058 8902TIP3 H183280 2.334 5.501 12.847 -0.3231 0.0873 1.0468 8902TIP3 H283281 2.433 5.413 12.919 -0.4385 0.8950 2.2183 8903TIP3 OH283282 4.182 6.364 10.910 -0.6354 -0.1107 -0.7434 8903TIP3 H183283 4.125 6.304 10.958 -0.5298 0.4001 0.0408 8903TIP3 H283284 4.141 6.450 10.921 -0.4757 0.0553 -1.3730 8904TIP3 OH283285 2.021 6.760 2.049 -0.7473 -0.0284 -0.0086 8904TIP3 H183286 2.068 6.763 1.966 0.6970 0.1030 0.7827 8904TIP3 H283287 1.952 6.695 2.036 -0.0103 -0.6213 -1.0371 8905TIP3 OH283288 3.696 8.656 13.513 0.4473 0.2343 -0.3812 8905TIP3 H183289 3.656 8.727 13.462 1.7144 0.3680 -1.2342 8905TIP3 H283290 3.647 8.656 13.595 0.2875 1.9778 -0.4358 8906TIP3 OH283291 6.057 4.291 11.702 0.1339 0.1836 -0.5094 8906TIP3 H183292 6.085 4.380 11.681 0.2873 0.0518 -0.8767 8906TIP3 H283293 6.009 4.261 11.624 -1.7081 0.6675 0.3844 8907TIP3 OH283294 10.773 10.907 9.845 0.5610 0.0843 0.2355 8907TIP3 H183295 10.763 10.813 9.828 -1.6944 0.2118 0.5377 8907TIP3 H283296 10.757 10.949 9.761 1.3676 0.2352 0.1456 8908TIP3 OH283297 3.097 8.448 12.300 0.2411 0.3440 -0.1982 8908TIP3 H183298 3.008 8.459 12.333 0.6905 2.1632 0.5641 8908TIP3 H283299 3.086 8.411 12.212 -1.2464 0.4065 -0.0660 8909TIP3 OH283300 7.240 2.455 10.187 -0.0190 -0.2486 -0.3083 8909TIP3 H183301 7.203 2.435 10.273 -0.3935 0.2604 -0.3469 8909TIP3 H283302 7.167 2.439 10.126 -0.2528 0.9812 -0.3648 8910TIP3 OH283303 2.515 11.014 10.674 0.2353 -0.4989 0.4854 8910TIP3 H183304 2.570 10.973 10.607 0.7122 -0.1519 0.6585 8910TIP3 H283305 2.510 11.106 10.647 0.6042 -0.3144 1.0397 8911TIP3 OH283306 3.204 9.916 0.167 0.2939 -0.6104 0.0642 8911TIP3 H183307 3.218 9.916 0.262 0.5949 0.4657 0.0341 8911TIP3 H283308 3.121 9.871 0.154 -1.6308 2.3201 1.1688 8912TIP3 OH283309 9.102 7.949 2.960 -0.6916 -0.2394 -0.8938 8912TIP3 H183310 9.097 8.044 2.970 -0.5595 -0.1898 -1.2758 8912TIP3 H283311 9.113 7.916 3.049 0.0504 0.1572 -0.8334 8913TIP3 OH283312 11.518 0.471 10.978 0.0234 0.0343 0.5668 8913TIP3 H183313 11.495 0.437 11.064 0.6045 -0.4797 0.5340 8913TIP3 H283314 11.493 0.563 10.980 1.1159 0.3364 1.7176 8914TIP3 OH283315 10.430 3.791 0.132 0.3288 -0.0774 0.0773 8914TIP3 H183316 10.337 3.812 0.133 0.1122 -0.9253 -0.7026 8914TIP3 H283317 10.467 3.841 0.205 -0.6716 0.5338 0.1836 8915TIP3 OH283318 1.512 10.174 10.057 -0.2714 -0.4371 0.4167 8915TIP3 H183319 1.507 10.164 9.962 -2.4171 1.5493 0.2244 8915TIP3 H283320 1.427 10.143 10.088 0.4428 -1.1349 1.7038 8916TIP3 OH283321 0.267 3.876 10.717 -0.0381 0.1519 0.1808 8916TIP3 H183322 0.212 3.941 10.760 -0.5958 -0.4670 0.4216 8916TIP3 H283323 0.345 3.870 10.772 0.8891 1.9325 -0.8129 8917TIP3 OH283324 6.748 3.574 13.215 0.1688 0.0977 0.2627 8917TIP3 H183325 6.667 3.522 13.214 0.2904 -0.1479 1.5164 8917TIP3 H283326 6.791 3.552 13.132 -0.3301 -0.9381 0.2558 8918TIP3 OH283327 2.022 7.026 1.504 -0.2589 -0.1866 -0.4534 8918TIP3 H183328 1.963 7.099 1.488 -0.7447 -0.7158 -1.1103 8918TIP3 H283329 2.101 7.047 1.453 0.1869 0.5735 0.5135 8919TIP3 OH283330 8.823 4.754 9.863 0.2557 0.2808 -0.0248 8919TIP3 H183331 8.903 4.773 9.814 -0.2417 -0.7640 -1.3089 8919TIP3 H283332 8.759 4.731 9.796 -0.8634 0.1952 1.0379 8920TIP3 OH283333 5.371 4.798 10.755 -0.4027 -0.4409 -0.1491 8920TIP3 H183334 5.352 4.866 10.820 0.8963 -2.1299 2.1705 8920TIP3 H283335 5.307 4.729 10.773 0.5661 -1.3233 0.0328 8921TIP3 OH283336 1.495 4.598 11.995 0.1669 0.0303 -0.5411 8921TIP3 H183337 1.421 4.551 12.032 -0.8544 1.8985 -0.0469 8921TIP3 H283338 1.455 4.664 11.938 1.4929 0.4827 -0.9761 8922TIP3 OH283339 1.645 4.200 4.030 -0.3677 0.6916 -0.3679 8922TIP3 H183340 1.605 4.207 4.117 -2.3870 1.8258 -1.3103 8922TIP3 H283341 1.571 4.187 3.971 0.9915 -0.4937 -1.9079 8923TIP3 OH283342 3.892 2.631 9.154 0.0335 0.1934 0.4916 8923TIP3 H183343 3.802 2.620 9.123 -0.0728 2.1434 -0.0366 8923TIP3 H283344 3.916 2.720 9.127 2.1004 -0.2469 0.6890 8924TIP3 OH283345 9.742 10.542 2.243 0.1930 0.1244 -0.5339 8924TIP3 H183346 9.758 10.451 2.217 0.3206 0.1157 -0.4298 8924TIP3 H283347 9.732 10.538 2.338 -2.5004 -0.1714 -0.7467 8925TIP3 OH283348 4.594 9.712 9.695 -0.0441 -0.5789 -0.0461 8925TIP3 H183349 4.676 9.742 9.734 -0.7420 0.5628 0.5802 8925TIP3 H283350 4.608 9.724 9.601 0.2990 0.1745 0.0892 8926TIP3 OH283351 7.548 11.517 12.411 -0.4624 0.3580 0.0748 8926TIP3 H183352 7.521 11.465 12.486 -0.9399 -1.5144 -1.3311 8926TIP3 H283353 7.497 11.483 12.338 0.5221 1.6129 -1.2659 8927TIP3 OH283354 11.463 0.432 9.831 -0.1253 -0.0331 0.2784 8927TIP3 H183355 11.388 0.372 9.833 0.4595 -0.7564 1.3305 8927TIP3 H283356 11.430 0.511 9.874 0.3913 -1.2566 3.1889 8928TIP3 OH283357 6.880 6.536 0.763 0.4436 0.1132 -0.3532 8928TIP3 H183358 6.848 6.545 0.673 -2.2251 -1.1251 0.3739 8928TIP3 H283359 6.936 6.459 0.762 2.9542 1.7902 -1.4590 8929TIP3 OH283360 8.088 1.793 12.713 0.5939 -0.4005 0.5494 8929TIP3 H183361 8.023 1.861 12.695 1.2213 -0.3934 -1.9707 8929TIP3 H283362 8.053 1.747 12.789 -1.9421 0.1122 -0.2036 8930TIP3 OH283363 2.253 2.442 1.646 0.1273 -0.2956 0.4049 8930TIP3 H183364 2.288 2.407 1.564 2.3863 -2.1517 2.0254 8930TIP3 H283365 2.182 2.500 1.619 0.8956 -0.6769 -2.8474 8931TIP3 OH283366 8.840 3.801 9.617 0.2404 -0.1465 0.3850 8931TIP3 H183367 8.811 3.713 9.641 0.2815 -0.2551 0.0401 8931TIP3 H283368 8.924 3.787 9.574 0.2000 0.0518 0.2414 8932TIP3 OH283369 1.297 2.588 13.316 -0.6937 0.8286 0.7154 8932TIP3 H183370 1.308 2.566 13.408 2.5915 -0.3816 0.1902 8932TIP3 H283371 1.337 2.675 13.307 0.6707 0.1785 0.1936 8933TIP3 OH283372 0.438 1.790 9.107 0.8951 -0.7233 -0.6219 8933TIP3 H183373 0.415 1.881 9.127 0.5311 -0.7358 -0.9509 8933TIP3 H283374 0.365 1.759 9.052 0.3028 -1.6542 0.6354 8934TIP3 OH283375 2.311 5.566 11.440 0.2827 0.3302 -0.0891 8934TIP3 H183376 2.220 5.582 11.467 0.8321 1.7981 0.9877 8934TIP3 H283377 2.363 5.619 11.500 1.8504 -0.2514 -0.9027 8935TIP3 OH283378 2.154 0.034 10.759 0.2388 0.4488 0.0007 8935TIP3 H183379 2.206 0.064 10.833 0.4048 -2.1114 0.9988 8935TIP3 H283380 2.071 0.080 10.768 0.4071 0.4847 1.5151 8936TIP3 OH283381 3.739 8.782 1.455 0.0758 0.4856 -0.0173 8936TIP3 H183382 3.653 8.743 1.444 -1.3869 3.2163 0.9994 8936TIP3 H283383 3.729 8.843 1.528 2.4297 2.0851 -0.9223 8937TIP3 OH283384 7.942 10.933 9.852 0.2523 0.0036 -0.6299 8937TIP3 H183385 8.010 10.971 9.908 -0.8275 -0.1771 0.8735 8937TIP3 H283386 7.945 10.839 9.870 0.5681 -0.1870 -1.6605 8938TIP3 OH283387 10.330 6.573 10.534 0.0103 -0.4237 0.6310 8938TIP3 H183388 10.382 6.493 10.536 0.2820 -0.2565 2.6612 8938TIP3 H283389 10.390 6.641 10.503 -0.0608 -0.8788 -0.5406 8939TIP3 OH283390 4.992 6.924 10.572 0.7509 0.1164 -0.2879 8939TIP3 H183391 4.934 6.861 10.532 -0.7679 1.2416 0.0530 8939TIP3 H283392 5.079 6.903 10.537 -0.2510 0.1103 -2.9793 8940TIP3 OH283393 6.684 7.299 10.012 -0.5117 -0.3957 -0.0809 8940TIP3 H183394 6.730 7.324 10.093 1.3827 -1.1039 -0.8809 8940TIP3 H283395 6.613 7.242 10.042 -0.5517 0.2518 1.1565 8941TIP3 OH283396 5.814 4.080 0.471 -0.9748 0.1215 -0.5338 8941TIP3 H183397 5.841 4.106 0.383 -1.0312 0.1439 -0.5443 8941TIP3 H283398 5.809 4.162 0.520 -0.8931 0.1041 -0.4958 8942TIP3 OH283399 6.514 0.089 8.990 -0.0218 -0.4330 -0.1291 8942TIP3 H183400 6.604 0.097 8.958 -0.0429 3.2995 0.2945 8942TIP3 H283401 6.460 0.110 8.914 -0.4291 -0.1094 0.2477 8943TIP3 OH283402 4.228 4.292 11.056 0.6388 0.4424 0.2734 8943TIP3 H183403 4.308 4.262 11.013 2.6289 1.4433 2.9821 8943TIP3 H283404 4.238 4.264 11.147 -1.3731 1.9004 1.0045 8944TIP3 OH283405 7.390 0.042 9.065 0.4639 -0.0663 -0.5136 8944TIP3 H183406 7.473 0.052 9.017 0.6847 0.8897 0.0451 8944TIP3 H283407 7.335 0.112 9.032 -0.8029 -1.7429 -2.1736 8945TIP3 OH283408 5.336 10.256 10.669 -0.1941 0.2329 -0.0961 8945TIP3 H183409 5.331 10.165 10.696 -3.2208 0.8114 1.7948 8945TIP3 H283410 5.350 10.253 10.574 2.1052 -2.0635 0.2146 8946TIP3 OH283411 0.680 10.637 0.118 -0.3030 0.6917 -0.4504 8946TIP3 H183412 0.748 10.605 0.177 -0.2643 -0.1811 -0.9540 8946TIP3 H283413 0.697 10.731 0.111 -0.9514 1.0122 1.7505 8947TIP3 OH283414 0.695 6.874 10.939 -0.4378 -0.4672 -0.3235 8947TIP3 H183415 0.710 6.914 10.853 -1.0206 0.6554 0.0749 8947TIP3 H283416 0.773 6.820 10.954 0.8876 1.3126 -0.4694 8948TIP3 OH283417 1.649 3.294 0.076 -0.0797 -0.3986 0.0293 8948TIP3 H183418 1.707 3.370 0.088 -0.6881 0.0972 -0.1275 8948TIP3 H283419 1.663 3.241 0.154 1.0386 -0.5969 -0.2755 8949TIP3 OH283420 4.962 5.022 12.325 -0.0890 -0.2017 0.0054 8949TIP3 H183421 5.006 4.964 12.263 2.7070 0.8079 0.9189 8949TIP3 H283422 4.966 5.109 12.285 -0.6563 0.0312 0.4338 8950TIP3 OH283423 6.392 0.280 13.102 -0.4801 0.1111 -0.2893 8950TIP3 H183424 6.468 0.309 13.053 -2.2265 1.7259 -2.2735 8950TIP3 H283425 6.335 0.239 13.037 -1.9188 0.2874 0.7974 8951TIP3 OH283426 0.518 1.749 11.301 -0.4006 -0.3144 0.2417 8951TIP3 H183427 0.605 1.734 11.340 -0.5955 3.3828 2.5865 8951TIP3 H283428 0.457 1.733 11.372 -1.4932 -0.6066 -0.7322 8952TIP3 OH283429 11.478 1.787 2.314 0.2376 -0.1839 0.3930 8952TIP3 H183430 11.530 1.732 2.372 0.2803 -0.1183 0.4184 8952TIP3 H283431 11.541 1.850 2.278 0.1294 0.0565 0.6220 8953TIP3 OH283432 0.170 6.604 1.292 0.3312 -0.3705 -0.3367 8953TIP3 H183433 0.226 6.603 1.370 -0.3761 -1.3608 0.1825 8953TIP3 H283434 0.095 6.657 1.317 0.3009 -0.3443 -0.4857 8954TIP3 OH283435 8.709 3.283 0.418 0.4836 -0.6850 0.3463 8954TIP3 H183436 8.770 3.221 0.457 2.3761 0.6832 -0.3121 8954TIP3 H283437 8.674 3.332 0.492 -0.2593 -1.8126 0.7719 8955TIP3 OH283438 5.740 1.047 12.089 -0.2431 0.2526 0.3182 8955TIP3 H183439 5.821 0.998 12.101 -1.2919 -1.1964 1.9023 8955TIP3 H283440 5.709 1.064 12.178 0.3772 4.5047 -0.0430 8956TIP3 OH283441 0.719 4.840 3.220 0.1935 -0.0586 -0.1762 8956TIP3 H183442 0.686 4.923 3.184 0.2040 0.4451 0.9430 8956TIP3 H283443 0.642 4.783 3.222 -0.1704 0.4424 0.5104 8957TIP3 OH283444 6.126 10.294 11.928 0.0354 -0.0931 0.4009 8957TIP3 H183445 6.094 10.371 11.881 -0.8528 0.8213 2.4211 8957TIP3 H283446 6.167 10.329 12.007 -0.6516 -1.6888 1.5144 8958TIP3 OH283447 9.557 2.986 10.038 0.2414 0.2924 -0.3725 8958TIP3 H183448 9.619 3.051 10.005 0.5283 1.2242 1.8138 8958TIP3 H283449 9.496 3.037 10.093 0.1393 -1.1925 0.9597 8959TIP3 OH283450 4.034 6.489 11.223 -0.2375 0.1709 -0.6424 8959TIP3 H183451 4.050 6.579 11.250 0.1458 -0.2087 0.4317 8959TIP3 H283452 4.065 6.435 11.296 -0.7400 -0.8260 -1.1354 8960TIP3 OH283453 9.319 5.018 12.417 -0.2750 -0.2562 0.3022 8960TIP3 H183454 9.331 4.959 12.342 -0.2487 -0.5350 0.5215 8960TIP3 H283455 9.402 5.065 12.424 -0.9119 1.1034 -0.9661 8961TIP3 OH283456 9.550 1.494 1.357 0.2464 0.1186 0.2894 8961TIP3 H183457 9.614 1.452 1.300 -1.2276 0.3176 -1.6369 8961TIP3 H283458 9.561 1.588 1.341 -1.4745 0.1150 -1.2732 8962TIP3 OH283459 10.463 6.424 12.342 1.0444 -0.2286 -0.4102 8962TIP3 H183460 10.544 6.391 12.306 1.3406 0.5913 -0.5146 8962TIP3 H283461 10.449 6.508 12.298 1.4570 0.8404 1.3719 8963TIP3 OH283462 2.092 4.479 8.949 -0.3184 0.0963 -0.0502 8963TIP3 H183463 2.103 4.567 8.913 1.1999 -0.5177 -1.1687 8963TIP3 H283464 2.162 4.427 8.910 -2.1420 -2.0373 -0.7402 8964TIP3 OH283465 11.118 5.014 10.172 -0.6846 -0.8788 0.0268 8964TIP3 H183466 11.120 4.997 10.266 0.6789 0.5111 0.2962 8964TIP3 H283467 11.204 5.049 10.153 -1.1429 -0.5958 -1.6462 8965TIP3 OH283468 2.854 5.976 11.054 0.0433 -0.2584 0.1212 8965TIP3 H183469 2.849 5.892 11.007 1.6950 -0.5423 0.3842 8965TIP3 H283470 2.839 6.042 10.987 -1.0183 -0.7284 -0.1397 8966TIP3 OH283471 1.403 1.072 1.084 -0.1157 -0.2377 -0.1442 8966TIP3 H183472 1.331 1.135 1.088 -0.0098 -0.0684 -0.7936 8966TIP3 H283473 1.470 1.110 1.141 -0.9496 -0.9617 1.3858 8967TIP3 OH283474 0.052 3.713 11.287 0.5434 0.0282 0.4292 8967TIP3 H183475 0.123 3.684 11.344 0.3044 -1.9273 -0.1771 8967TIP3 H283476 0.040 3.805 11.307 2.7854 0.2268 1.0191 8968TIP3 OH283477 6.631 10.965 8.650 0.9215 0.3277 0.3019 8968TIP3 H183478 6.587 10.893 8.696 1.5906 -0.3760 -0.1314 8968TIP3 H283479 6.666 10.925 8.570 2.3676 0.8519 0.6347 8969TIP3 OH283480 5.259 1.169 0.055 0.0616 0.1162 -0.2792 8969TIP3 H183481 5.196 1.236 0.081 -0.2266 -0.4921 0.6030 8969TIP3 H283482 5.210 1.088 0.055 0.5729 -0.2011 -0.7073 8970TIP3 OH283483 3.528 9.502 11.981 0.7300 0.0636 0.5497 8970TIP3 H183484 3.510 9.499 12.075 -0.0492 -0.0490 0.4042 8970TIP3 H283485 3.623 9.511 11.975 0.8037 -0.1041 1.3458 8971TIP3 OH283486 1.007 6.791 0.065 -0.0864 0.4738 -0.1252 8971TIP3 H183487 0.959 6.793 -0.017 -1.4097 0.6512 0.6309 8971TIP3 H283488 1.041 6.702 0.071 -1.7154 -0.1520 0.0882 8972TIP3 OH283489 3.243 4.421 11.468 0.0408 -0.0877 -0.3456 8972TIP3 H183490 3.303 4.482 11.510 -0.5369 -0.6568 1.4080 8972TIP3 H283491 3.299 4.355 11.427 0.6568 -0.3614 0.8779 8973TIP3 OH283492 4.190 1.128 3.943 -0.2721 -0.2812 0.5714 8973TIP3 H183493 4.197 1.065 3.872 1.9111 -1.2693 1.5762 8973TIP3 H283494 4.248 1.200 3.917 -0.9458 0.2534 0.5064 8974TIP3 OH283495 4.138 8.400 9.018 0.1000 -0.1317 0.0804 8974TIP3 H183496 4.199 8.330 8.994 0.5036 -0.3162 1.5481 8974TIP3 H283497 4.079 8.408 8.943 0.0474 -2.0463 -0.1207 8975TIP3 OH283498 5.908 3.967 3.055 -0.2268 0.8156 -0.9142 8975TIP3 H183499 5.841 4.029 3.081 1.2205 0.7632 3.7580 8975TIP3 H283500 5.895 3.891 3.112 1.4021 -0.8900 -2.6362 8976TIP3 OH283501 6.893 9.128 0.193 -1.2600 0.0179 0.3324 8976TIP3 H183502 6.969 9.124 0.135 0.4510 0.0613 2.4415 8976TIP3 H283503 6.829 9.180 0.146 0.5731 1.2262 -0.9426 8977TIP3 OH283504 7.303 0.764 11.458 0.1326 -0.1799 0.2062 8977TIP3 H183505 7.255 0.693 11.500 0.7002 -0.9582 -0.4041 8977TIP3 H283506 7.247 0.791 11.385 0.1704 -0.4152 0.0871 8978TIP3 OH283507 3.856 11.520 11.872 0.3055 -1.0859 0.7391 8978TIP3 H183508 3.801 11.476 11.807 -1.4914 -0.2067 1.5695 8978TIP3 H283509 3.883 11.601 11.829 -0.8986 -0.4946 1.0543 8979TIP3 OH283510 0.295 9.377 10.310 0.4232 -0.3754 -0.4624 8979TIP3 H183511 0.249 9.451 10.270 -3.5993 -2.3878 -0.1760 8979TIP3 H283512 0.338 9.413 10.387 -1.2672 1.7348 -0.3980 8980TIP3 OH283513 0.404 2.637 0.737 -0.0719 0.1042 -0.1265 8980TIP3 H183514 0.332 2.664 0.795 0.4461 1.9357 -0.2993 8980TIP3 H283515 0.380 2.671 0.651 0.9325 0.6112 -0.2153 8981TIP3 OH283516 3.043 5.922 1.758 -0.1495 0.2088 0.0374 8981TIP3 H183517 3.095 5.864 1.702 -1.3791 -0.9370 0.0562 8981TIP3 H283518 3.090 5.924 1.841 -0.2150 -0.9447 0.1050 8982TIP3 OH283519 2.955 8.152 0.449 -0.0042 -0.2506 0.7161 8982TIP3 H183520 2.888 8.146 0.380 0.1975 -0.0744 0.5064 8982TIP3 H283521 2.998 8.067 0.448 -0.5246 -0.5237 1.1555 8983TIP3 OH283522 7.942 10.008 10.308 -0.1986 -0.1700 -0.4313 8983TIP3 H183523 7.894 9.936 10.268 -2.2585 0.7312 0.2840 8983TIP3 H283524 7.895 10.026 10.389 0.1949 2.0276 -0.6260 8984TIP3 OH283525 7.776 10.578 9.860 0.3789 -0.0319 -0.9010 8984TIP3 H183526 7.826 10.659 9.869 -0.3597 0.2169 1.9902 8984TIP3 H283527 7.843 10.509 9.869 0.5621 0.3051 0.7375 8985TIP3 OH283528 5.858 1.456 2.516 0.4641 -0.5876 -0.0636 8985TIP3 H183529 5.834 1.445 2.608 1.7631 -1.3980 0.2076 8985TIP3 H283530 5.947 1.490 2.519 0.5330 -0.6677 -1.0209 8986TIP3 OH283531 4.792 2.239 12.426 0.2715 -0.1153 -0.3151 8986TIP3 H183532 4.817 2.160 12.378 0.9957 -0.5178 0.6933 8986TIP3 H283533 4.745 2.207 12.502 -1.0393 0.5276 -0.8353 8987TIP3 OH283534 4.728 1.846 13.212 0.3318 -0.1099 0.3543 8987TIP3 H183535 4.699 1.806 13.130 3.5899 -1.3236 -0.3412 8987TIP3 H283536 4.718 1.776 13.277 0.2181 -0.0122 0.4417 8988TIP3 OH283537 7.657 5.298 12.676 -0.3528 0.3308 0.0330 8988TIP3 H183538 7.673 5.281 12.769 0.9501 0.6240 -0.1205 8988TIP3 H283539 7.567 5.330 12.673 -0.6166 -0.2563 1.1147 8989TIP3 OH283540 6.534 8.172 10.844 -0.6194 0.2801 0.2672 8989TIP3 H183541 6.567 8.083 10.851 1.0675 0.6516 -1.7682 8989TIP3 H283542 6.450 8.163 10.799 -1.9852 -0.4471 2.8036 8990TIP3 OH283543 9.035 8.740 9.040 0.2774 -0.2790 -0.1327 8990TIP3 H183544 8.990 8.822 9.020 1.7667 0.9065 1.0816 8990TIP3 H283545 9.127 8.757 9.018 0.4511 -2.0569 -0.9890 8991TIP3 OH283546 2.647 2.790 13.470 0.4058 -0.1656 -0.4842 8991TIP3 H183547 2.601 2.744 13.399 -0.0517 0.7424 -0.7880 8991TIP3 H283548 2.717 2.729 13.495 -0.1403 -1.0036 -0.9134 8992TIP3 OH283549 6.970 7.480 10.960 0.0979 -0.0654 -0.0397 8992TIP3 H183550 7.000 7.567 10.987 0.8801 0.1521 -1.4807 8992TIP3 H283551 6.880 7.493 10.932 0.6961 0.6874 -1.8105 8993TIP3 OH283552 8.902 5.077 4.376 0.0492 0.0212 -0.2289 8993TIP3 H183553 8.906 4.982 4.367 -1.4361 -0.2571 1.5367 8993TIP3 H283554 8.981 5.099 4.426 1.0727 -0.0678 -1.7215 8994TIP3 OH283555 10.819 5.035 9.539 -0.4747 -0.2044 0.1902 8994TIP3 H183556 10.833 5.124 9.507 -0.8775 -0.2660 -0.1615 8994TIP3 H283557 10.811 5.045 9.634 -2.1482 0.3486 0.0232 8995TIP3 OH283558 3.733 8.821 2.435 -0.1381 0.2102 -0.5700 8995TIP3 H183559 3.796 8.768 2.484 -0.5293 0.1066 -0.1700 8995TIP3 H283560 3.697 8.761 2.369 -0.2986 0.0810 -0.3674 8996TIP3 OH283561 4.636 3.070 10.525 -0.4157 0.3503 -0.7846 8996TIP3 H183562 4.697 3.073 10.598 -1.0491 0.3108 -0.2485 8996TIP3 H283563 4.562 3.018 10.557 -1.2191 1.2970 -1.0594 8997TIP3 OH283564 3.312 3.291 9.231 0.3287 0.1605 -0.1261 8997TIP3 H183565 3.378 3.347 9.189 1.6173 0.0937 1.7115 8997TIP3 H283566 3.341 3.202 9.211 -1.8825 0.0060 -3.3009 8998TIP3 OH283567 5.746 2.452 9.256 0.4548 -0.0621 -0.1337 8998TIP3 H183568 5.716 2.394 9.325 1.9455 -1.7259 -0.8003 8998TIP3 H283569 5.801 2.397 9.200 2.4816 2.1190 -0.4697 8999TIP3 OH283570 9.607 2.541 11.599 0.0811 0.0474 0.5075 8999TIP3 H183571 9.660 2.566 11.674 0.9711 0.1976 -0.1572 8999TIP3 H283572 9.544 2.478 11.633 -0.7442 1.4731 1.7642 9000TIP3 OH283573 1.287 8.982 9.910 -0.1294 -0.0804 0.2260 9000TIP3 H183574 1.286 8.931 9.991 -2.6718 1.0440 0.9996 9000TIP3 H283575 1.222 8.940 9.854 1.5444 -0.7983 -1.2629 9001TIP3 OH283576 7.963 11.363 12.852 -0.4337 -0.3421 -0.2456 9001TIP3 H183577 7.934 11.408 12.931 0.4633 0.0045 -0.1031 9001TIP3 H283578 7.884 11.322 12.817 -1.2451 1.1434 -0.2421 9002TIP3 OH283579 2.089 5.842 9.603 0.2372 -0.3207 0.3766 9002TIP3 H183580 2.123 5.891 9.678 -0.5996 1.8564 -0.5611 9002TIP3 H283581 2.010 5.799 9.636 -0.6475 1.3689 0.5902 9003TIP3 OH283582 0.135 3.600 9.330 0.2159 0.1889 0.7717 9003TIP3 H183583 0.190 3.643 9.264 1.3229 0.4316 1.8270 9003TIP3 H283584 0.084 3.671 9.368 -0.6364 0.0070 0.0029 9004TIP3 OH283585 7.499 7.587 10.235 -0.9407 0.8406 0.4626 9004TIP3 H183586 7.567 7.521 10.250 -0.6469 1.3462 1.3971 9004TIP3 H283587 7.544 7.671 10.242 -1.1603 1.1718 -1.4796 9005TIP3 OH283588 3.126 1.014 13.214 -0.2087 -0.3931 0.4119 9005TIP3 H183589 3.106 1.101 13.249 0.6204 -0.0045 -0.0547 9005TIP3 H283590 3.211 0.991 13.253 -0.2788 -0.8620 0.2968 9006TIP3 OH283591 6.951 10.965 8.869 -0.0627 -0.0004 0.5747 9006TIP3 H183592 6.985 11.032 8.809 0.0071 -0.2026 0.3837 9006TIP3 H283593 6.930 10.892 8.811 0.6959 -0.4737 0.8863 9007TIP3 OH283594 2.757 2.799 11.621 -0.4276 -0.1687 -0.7180 9007TIP3 H183595 2.812 2.835 11.690 0.5538 -0.1463 -1.4860 9007TIP3 H283596 2.676 2.851 11.625 -0.9128 -0.9827 1.1907 9008TIP3 OH283597 3.464 0.292 11.033 0.1895 0.5883 0.2094 9008TIP3 H183598 3.492 0.308 11.123 -2.7929 0.8776 1.1963 9008TIP3 H283599 3.406 0.366 11.013 -1.0370 -0.6549 -1.0717 9009TIP3 OH283600 3.167 3.064 3.547 0.4645 0.2066 0.1314 9009TIP3 H183601 3.097 3.071 3.612 -1.3681 0.3620 -1.7528 9009TIP3 H283602 3.241 3.111 3.585 -1.3455 2.4672 1.0477 9010TIP3 OH283603 11.230 2.355 1.241 -0.2298 0.0231 -0.0484 9010TIP3 H183604 11.300 2.299 1.208 1.4232 2.2397 -0.6003 9010TIP3 H283605 11.233 2.344 1.336 0.4660 -0.3642 -0.1061 9011TIP3 OH283606 9.079 3.187 9.211 0.5660 0.2193 0.1281 9011TIP3 H183607 9.067 3.181 9.306 -0.1529 -0.8434 -0.0170 9011TIP3 H283608 9.086 3.281 9.194 -1.9695 0.6126 0.9344 9012TIP3 OH283609 8.916 2.968 8.780 -0.0702 -0.2284 0.3186 9012TIP3 H183610 8.923 2.946 8.687 -1.8620 0.7302 -0.0910 9012TIP3 H283611 8.998 3.014 8.800 0.4289 -0.6484 -0.7156 9013TIP3 OH283612 2.834 7.734 9.475 0.3031 0.5102 -0.2512 9013TIP3 H183613 2.807 7.643 9.483 1.7463 0.1724 1.1075 9013TIP3 H283614 2.829 7.752 9.381 -1.7659 -0.3709 -0.3720 9014TIP3 OH283615 1.330 2.559 2.927 -0.0978 0.4565 0.4362 9014TIP3 H183616 1.380 2.484 2.960 0.3356 0.6007 0.1192 9014TIP3 H283617 1.319 2.616 3.003 -1.7720 -0.6370 1.0572 9015TIP3 OH283618 1.088 0.064 9.342 0.2086 -0.0973 0.0389 9015TIP3 H183619 1.071 0.127 9.412 -0.4551 -1.5757 1.2642 9015TIP3 H283620 1.136 0.115 9.276 1.2913 1.2581 1.7490 9016TIP3 OH283621 8.433 7.036 10.890 -0.3044 0.2457 -0.3002 9016TIP3 H183622 8.481 7.085 10.956 0.6906 -0.4754 -0.4718 9016TIP3 H283623 8.393 6.964 10.938 -2.3950 1.5709 0.0913 9017TIP3 OH283624 6.079 1.760 2.412 -0.5171 0.0174 -0.5002 9017TIP3 H183625 6.085 1.689 2.477 -2.6292 -0.5602 -0.8355 9017TIP3 H283626 6.153 1.817 2.431 0.4894 -1.5817 0.6469 9018TIP3 OH283627 4.767 2.837 9.176 0.0548 -0.1623 0.4896 9018TIP3 H183628 4.798 2.749 9.158 0.4403 0.2119 -0.8023 9018TIP3 H283629 4.734 2.868 9.091 -1.4470 0.3973 1.2457 9019TIP3 OH283630 7.399 3.292 9.958 -0.6005 0.0901 0.0593 9019TIP3 H183631 7.353 3.217 9.920 -0.5659 0.4714 -0.7430 9019TIP3 H283632 7.359 3.369 9.917 -1.1696 0.5738 1.4396 9020TIP3 OH283633 1.085 4.989 8.837 -0.0515 -0.0129 0.0658 9020TIP3 H183634 1.079 4.897 8.814 -1.5827 0.0034 0.2624 9020TIP3 H283635 1.052 4.994 8.927 1.8273 0.4938 0.7710 9021TIP3 OH283636 7.363 7.982 12.375 -0.2780 0.3713 0.6134 9021TIP3 H183637 7.303 8.051 12.348 -0.7327 -0.4304 -0.5140 9021TIP3 H283638 7.309 7.903 12.379 0.6166 -0.3035 -0.0745 9022TIP3 OH283639 3.261 10.673 11.190 0.4931 -0.0517 0.2323 9022TIP3 H183640 3.216 10.744 11.145 -1.0372 -0.3951 1.1259 9022TIP3 H283641 3.191 10.611 11.212 1.5049 -0.9076 1.1723 9023TIP3 OH283642 0.869 6.904 9.348 -0.3067 0.0084 0.2652 9023TIP3 H183643 0.956 6.871 9.369 -1.4716 -1.8921 2.4750 9023TIP3 H283644 0.843 6.856 9.270 0.1307 -0.3049 0.3118 9024TIP3 OH283645 1.730 0.491 9.057 -0.0166 0.6637 0.2002 9024TIP3 H183646 1.764 0.511 8.970 1.8997 -1.3000 0.4263 9024TIP3 H283647 1.662 0.426 9.041 0.6768 -0.0709 0.1732 9025TIP3 OH283648 9.233 10.082 11.623 0.2816 -0.1078 -0.1506 9025TIP3 H183649 9.166 10.131 11.576 -0.2731 -0.3466 0.3725 9025TIP3 H283650 9.241 10.127 11.708 1.5311 0.5412 -0.5855 9026TIP3 OH283651 4.139 2.900 9.466 0.4888 -0.1826 -0.2563 9026TIP3 H183652 4.195 2.896 9.543 0.6416 -1.1227 -0.4073 9026TIP3 H283653 4.092 2.817 9.465 -0.3877 0.2894 -0.5302 9027TIP3 OH283654 3.369 8.363 1.869 -1.0094 0.1151 0.0340 9027TIP3 H183655 3.448 8.401 1.829 -0.0673 -0.9289 0.8267 9027TIP3 H283656 3.337 8.301 1.804 -0.9876 0.3021 -0.1571 9028TIP3 OH283657 5.573 1.519 10.720 -0.4273 -0.0568 -0.5126 9028TIP3 H183658 5.631 1.443 10.708 0.4484 0.7383 -1.4447 9028TIP3 H283659 5.583 1.541 10.813 -1.5309 -1.7180 0.0451 9029TIP3 OH283660 6.209 5.332 2.826 -0.5820 0.5993 -0.5122 9029TIP3 H183661 6.226 5.239 2.810 -1.7007 0.2043 0.4795 9029TIP3 H283662 6.266 5.353 2.900 -1.3506 0.3263 0.1710 9030TIP3 OH283663 9.643 6.492 12.687 0.0287 -0.6430 0.7221 9030TIP3 H183664 9.653 6.533 12.601 -0.3511 -0.3392 0.8224 9030TIP3 H283665 9.651 6.398 12.669 -0.0477 -0.5824 0.3580 9031TIP3 OH283666 5.683 0.546 4.205 -0.3353 0.4604 -0.1130 9031TIP3 H183667 5.760 0.522 4.154 0.7553 -1.7533 2.3447 9031TIP3 H283668 5.703 0.633 4.240 0.4067 0.5084 -0.6342 9032TIP3 OH283669 9.932 5.835 10.352 0.7247 0.3918 0.8804 9032TIP3 H183670 9.963 5.877 10.432 -0.6859 1.0341 1.1263 9032TIP3 H283671 9.870 5.768 10.381 0.7361 0.1436 0.3561 9033TIP3 OH283672 2.831 3.649 0.902 -0.7695 0.5319 -0.1157 9033TIP3 H183673 2.737 3.665 0.890 -0.9192 0.3851 0.8203 9033TIP3 H283674 2.836 3.581 0.969 0.0059 0.3147 -0.3778 9034TIP3 OH283675 6.288 1.902 9.912 0.4849 -0.4595 -0.1651 9034TIP3 H183676 6.306 1.852 9.992 1.0889 0.6616 0.4183 9034TIP3 H283677 6.219 1.964 9.937 1.2621 0.4696 -0.2589 9035TIP3 OH283678 2.068 10.550 11.725 -0.0003 0.3583 0.2294 9035TIP3 H183679 2.103 10.462 11.741 -2.0494 -0.4423 0.5663 9035TIP3 H283680 2.066 10.591 11.812 -1.6155 -0.3047 0.5428 9036TIP3 OH283681 4.665 7.370 0.635 0.1242 0.0916 -0.1380 9036TIP3 H183682 4.571 7.355 0.623 0.3612 -0.9759 -0.7771 9036TIP3 H283683 4.695 7.406 0.551 0.0505 1.7843 0.5221 9037TIP3 OH283684 1.085 10.611 13.424 0.2705 0.1974 -0.3639 9037TIP3 H183685 1.104 10.649 13.509 -1.0358 0.3649 -0.1300 9037TIP3 H283686 1.006 10.656 13.394 -0.2888 -1.0669 -0.8805 9038TIP3 OH283687 3.577 9.650 12.980 -0.1028 0.0916 -0.0770 9038TIP3 H183688 3.488 9.663 12.947 -0.3301 -1.1092 0.0219 9038TIP3 H283689 3.609 9.739 12.999 -0.2584 0.8081 -2.7296 9039TIP3 OH283690 6.322 1.399 9.586 0.1271 -0.6641 -0.3050 9039TIP3 H183691 6.254 1.360 9.641 1.5751 -3.6697 -0.4494 9039TIP3 H283692 6.288 1.392 9.497 -0.1721 -0.3029 -0.2238 9040TIP3 OH283693 1.359 10.653 9.850 0.5749 -0.0017 -0.4876 9040TIP3 H183694 1.284 10.703 9.880 -1.3193 -3.2429 0.6433 9040TIP3 H283695 1.392 10.608 9.929 1.7127 -1.0812 -1.5169 9041TIP3 OH283696 5.543 4.077 4.591 0.4162 0.7655 0.3743 9041TIP3 H183697 5.607 4.064 4.661 -1.7149 1.9862 2.7055 9041TIP3 H283698 5.482 4.004 4.600 1.8521 -0.9735 -2.4792 9042TIP3 OH283699 6.315 9.284 9.896 -0.5017 0.3009 0.3622 9042TIP3 H183700 6.309 9.220 9.826 -1.7977 0.2111 0.5364 9042TIP3 H283701 6.397 9.263 9.941 0.8271 0.9084 -1.6254 9043TIP3 OH283702 9.925 1.324 8.840 -0.0442 -0.1268 -0.9137 9043TIP3 H183703 9.912 1.310 8.746 -2.7352 -2.2827 -0.3731 9043TIP3 H283704 9.931 1.418 8.849 1.7789 0.0938 -3.3669 9044TIP3 OH283705 11.558 10.981 2.297 0.0349 -0.2236 -0.2628 9044TIP3 H183706 11.568 11.076 2.303 1.7039 -0.3208 -1.0471 9044TIP3 H283707 11.492 10.960 2.363 0.3916 1.3654 0.6550 9045TIP3 OH283708 5.687 5.622 3.541 -0.4828 0.8039 -1.1439 9045TIP3 H183709 5.648 5.710 3.549 -1.9735 0.0980 -0.1854 9045TIP3 H283710 5.759 5.622 3.604 -0.6454 1.2547 -0.9531 9046TIP3 OH283711 1.694 9.449 2.911 -0.4885 -0.0485 0.0190 9046TIP3 H183712 1.661 9.453 2.822 1.3352 0.5696 -0.6741 9046TIP3 H283713 1.654 9.371 2.948 -1.2516 -0.3264 -1.3424 9047TIP3 OH283714 9.901 11.185 0.701 0.8417 0.5548 -0.5441 9047TIP3 H183715 9.855 11.269 0.694 0.4634 0.7270 2.5799 9047TIP3 H283716 9.866 11.132 0.630 -2.0792 1.6551 -0.0478 9048TIP3 OH283717 10.590 2.827 3.509 -0.5781 0.5619 0.1951 9048TIP3 H183718 10.525 2.866 3.451 -0.3445 -1.6932 -1.7215 9048TIP3 H283719 10.674 2.861 3.478 -0.5576 0.4946 0.1771 9049TIP3 OH283720 10.342 2.793 11.087 -0.7171 -0.0942 -0.0779 9049TIP3 H183721 10.267 2.824 11.137 -0.4271 1.9401 -0.8075 9049TIP3 H283722 10.365 2.866 11.029 0.6230 -1.3700 -1.2658 9050TIP3 OH283723 4.318 2.938 12.542 -0.6086 1.1751 -0.7284 9050TIP3 H183724 4.267 2.980 12.612 -0.5761 -0.6669 0.4759 9050TIP3 H283725 4.257 2.876 12.503 0.7291 -1.5142 1.1364 9051TIP3 OH283726 5.489 5.854 11.333 -0.0970 -0.2090 0.0627 9051TIP3 H183727 5.550 5.872 11.262 -1.8704 0.3258 -1.4038 9051TIP3 H283728 5.466 5.762 11.322 -1.5044 0.2427 -1.0365 9052TIP3 OH283729 4.340 1.040 9.974 -0.7171 0.2471 0.0780 9052TIP3 H183730 4.408 1.088 9.927 1.0641 -1.7574 0.4606 9052TIP3 H283731 4.286 1.108 10.015 1.0019 1.9137 -0.3084 9053TIP3 OH283732 2.790 1.823 1.229 -0.0593 0.1145 -0.0848 9053TIP3 H183733 2.707 1.823 1.277 0.1222 1.3142 0.2622 9053TIP3 H283734 2.777 1.759 1.159 -0.5855 -1.1273 1.1105 9054TIP3 OH283735 6.210 0.409 10.098 0.0245 0.6879 0.3462 9054TIP3 H183736 6.246 0.434 10.013 0.0635 2.1895 0.7758 9054TIP3 H283737 6.117 0.393 10.082 0.6107 -2.4172 -0.6090 9055TIP3 OH283738 2.258 2.321 8.412 0.4807 -0.1886 0.3380 9055TIP3 H183739 2.236 2.362 8.328 0.5200 -0.2771 0.2847 9055TIP3 H283740 2.189 2.256 8.426 -0.0519 0.4727 0.8276 9056TIP3 OH283741 7.378 1.037 11.336 0.3817 0.4631 -0.1739 9056TIP3 H183742 7.384 0.941 11.332 -0.7054 0.3575 0.2600 9056TIP3 H283743 7.434 1.068 11.265 -0.1786 -0.5276 -1.0729 9057TIP3 OH283744 2.920 7.168 13.246 0.6881 -0.1795 -0.3811 9057TIP3 H183745 2.950 7.254 13.275 1.2477 -0.5438 0.1369 9057TIP3 H283746 2.835 7.157 13.289 2.4553 -1.6751 3.1789 9058TIP3 OH283747 7.219 9.165 0.284 0.8626 0.2934 0.9236 9058TIP3 H183748 7.251 9.096 0.227 1.4648 1.2725 0.0312 9058TIP3 H283749 7.272 9.242 0.261 -1.6254 1.8121 -0.1327 9059TIP3 OH283750 0.069 3.362 9.564 0.0895 0.0579 0.2329 9059TIP3 H183751 -0.008 3.329 9.518 0.8470 0.0256 -1.0415 9059TIP3 H283752 0.046 3.453 9.586 -0.6636 -0.2342 0.7140 9060TIP3 OH283753 4.144 5.689 8.988 0.3161 0.4106 0.2519 9060TIP3 H183754 4.077 5.631 9.025 0.0957 0.1297 -0.5752 9060TIP3 H283755 4.200 5.710 9.062 0.0089 -0.3180 0.7084 9061TIP3 OH283756 2.901 6.939 2.579 -0.3315 -0.0499 -0.4931 9061TIP3 H183757 2.903 6.868 2.516 -0.1623 -2.7621 2.3333 9061TIP3 H283758 2.990 6.973 2.580 -0.2965 -0.0747 -1.5427 9062TIP3 OH283759 9.041 3.338 11.592 -0.4267 -0.2676 0.2882 9062TIP3 H183760 9.049 3.396 11.667 0.3692 -1.4671 1.1629 9062TIP3 H283761 9.131 3.314 11.570 -0.7343 -1.2072 0.0001 9063TIP3 OH283762 1.991 0.963 2.039 0.6664 -0.7665 0.3677 9063TIP3 H183763 2.053 1.028 2.070 -0.1596 0.3429 -0.2560 9063TIP3 H283764 1.907 0.990 2.076 0.7218 -3.1104 2.5233 9064TIP3 OH283765 6.082 2.376 11.137 -0.4464 0.0726 0.3368 9064TIP3 H183766 6.145 2.334 11.079 -1.4491 -0.9534 -0.0532 9064TIP3 H283767 6.133 2.442 11.183 1.1346 -1.3405 0.7385 9065TIP3 OH283768 10.766 6.187 9.625 -0.1971 0.0537 0.9424 9065TIP3 H183769 10.766 6.220 9.715 -2.5284 1.2818 0.5809 9065TIP3 H283770 10.821 6.248 9.576 0.4442 -0.1638 1.3907 9066TIP3 OH283771 6.463 3.315 13.004 -0.1657 0.4307 0.0163 9066TIP3 H183772 6.369 3.314 13.024 -0.3359 -0.7823 -0.7551 9066TIP3 H283773 6.501 3.366 13.076 -1.2561 -0.2335 1.1265 9067TIP3 OH283774 7.894 5.069 2.398 0.1599 0.4649 -0.7879 9067TIP3 H183775 7.830 4.998 2.398 0.7003 -0.0531 0.1352 9067TIP3 H283776 7.973 5.029 2.435 0.5424 1.4894 -0.4590 9068TIP3 OH283777 4.162 2.383 8.939 -0.4718 -0.1651 0.6096 9068TIP3 H183778 4.193 2.314 8.880 1.5839 0.8551 0.3904 9068TIP3 H283779 4.187 2.465 8.895 -1.7977 0.7096 1.4060 9069TIP3 OH283780 9.086 0.812 1.786 -0.0790 -0.0254 0.0746 9069TIP3 H183781 9.069 0.847 1.874 -0.1347 1.4575 -0.5046 9069TIP3 H283782 9.002 0.778 1.757 0.0370 -0.9264 0.7539 9070TIP3 OH283783 3.095 4.401 13.363 -0.6275 0.1148 -0.3968 9070TIP3 H183784 3.119 4.469 13.300 1.3116 -1.1634 -1.1398 9070TIP3 H283785 3.166 4.401 13.427 -1.7743 0.3054 0.9119 9071TIP3 OH283786 6.347 0.974 9.023 0.1023 0.0164 -0.1795 9071TIP3 H183787 6.317 1.000 9.110 0.1786 -0.4462 -0.0099 9071TIP3 H283788 6.288 1.019 8.962 -0.3689 -0.1750 0.1297 9072TIP3 OH283789 2.121 11.439 10.242 0.7090 0.3876 0.6338 9072TIP3 H183790 2.200 11.452 10.190 0.6294 -1.0761 0.1002 9072TIP3 H283791 2.093 11.528 10.265 2.0199 0.9700 0.1250 9073TIP3 OH283792 2.807 2.568 1.504 0.5221 0.0886 -0.8139 9073TIP3 H183793 2.819 2.511 1.428 0.7924 -0.2473 -0.5177 9073TIP3 H283794 2.724 2.613 1.486 1.2459 1.0505 -1.9694 9074TIP3 OH283795 3.159 7.399 10.269 0.2228 -0.2493 -0.6151 9074TIP3 H183796 3.249 7.432 10.263 -0.2956 1.1335 -1.0281 9074TIP3 H283797 3.144 7.389 10.363 0.5241 0.3086 -0.5051 9075TIP3 OH283798 2.499 1.232 12.970 0.0461 -0.5816 0.1188 9075TIP3 H183799 2.505 1.266 12.880 -0.3294 -0.4866 0.1311 9075TIP3 H283800 2.578 1.266 13.012 -1.4772 2.4352 0.8533 9076TIP3 OH283801 0.950 3.893 10.607 -0.2896 0.0278 -0.1375 9076TIP3 H183802 0.921 3.803 10.624 0.7556 -0.2460 0.3144 9076TIP3 H283803 0.878 3.933 10.559 -1.0576 -0.8493 0.2450 9077TIP3 OH283804 7.270 10.507 13.366 -0.5567 0.3052 -0.3702 9077TIP3 H183805 7.287 10.450 13.441 -1.1629 0.8525 0.1949 9077TIP3 H283806 7.332 10.580 13.377 -1.8462 1.2995 0.6114 9078TIP3 OH283807 7.237 8.771 9.099 0.2907 -0.1381 0.0621 9078TIP3 H183808 7.211 8.776 9.007 1.5750 -0.3416 -0.3297 9078TIP3 H283809 7.305 8.838 9.109 1.7915 -1.6100 0.2712 9079TIP3 OH283810 3.390 1.391 1.511 0.3815 0.3046 -0.1296 9079TIP3 H183811 3.298 1.409 1.496 0.1553 -0.8023 -0.1789 9079TIP3 H283812 3.429 1.391 1.424 0.3482 0.3506 -0.1445 9080TIP3 OH283813 7.533 10.965 8.610 -0.2166 -0.0235 -0.1318 9080TIP3 H183814 7.540 10.872 8.590 -0.8599 0.0387 -0.6402 9080TIP3 H283815 7.559 11.009 8.529 -0.1842 0.2415 0.0215 9081TIP3 OH283816 3.735 11.437 0.013 0.5641 -0.0692 -0.0225 9081TIP3 H183817 3.775 11.513 0.055 -0.6054 1.6655 -1.8526 9081TIP3 H283818 3.645 11.463 -0.002 -0.0178 -2.0663 -0.2299 9082TIP3 OH283819 10.529 3.532 9.028 -0.5849 -0.0464 0.2909 9082TIP3 H183820 10.486 3.454 8.992 -2.1905 0.7183 0.4743 9082TIP3 H283821 10.458 3.595 9.040 0.6117 1.2886 0.5943 9083TIP3 OH283822 4.929 6.719 1.045 -0.1614 -0.0944 0.1824 9083TIP3 H183823 4.935 6.656 0.973 0.6827 1.0965 -0.8272 9083TIP3 H283824 4.895 6.668 1.118 0.2486 -1.6629 -0.6704 9084TIP3 OH283825 0.170 6.141 11.293 0.2906 -0.0482 -0.7665 9084TIP3 H183826 0.116 6.217 11.314 0.4149 -0.1047 -0.2307 9084TIP3 H283827 0.111 6.083 11.244 0.1734 0.3521 -1.1064 9085TIP3 OH283828 2.060 2.813 11.180 -0.4974 -0.1619 0.3235 9085TIP3 H183829 2.147 2.819 11.221 -0.6740 1.2759 0.5298 9085TIP3 H283830 2.029 2.726 11.204 0.0330 0.0666 2.0042 9086TIP3 OH283831 9.519 3.275 12.475 -0.0471 0.2443 0.4088 9086TIP3 H183832 9.585 3.340 12.451 0.4639 -0.3455 0.1733 9086TIP3 H283833 9.551 3.193 12.437 -1.3981 0.1133 -0.5539 9087TIP3 OH283834 2.912 1.911 0.198 0.1069 -0.8359 0.1199 9087TIP3 H183835 2.901 1.828 0.151 0.2236 -0.1657 -1.1379 9087TIP3 H283836 2.837 1.964 0.170 -0.0776 -0.5834 1.0709 9088TIP3 OH283837 3.302 10.723 10.211 0.3414 -0.3104 -0.2213 9088TIP3 H183838 3.281 10.816 10.205 0.6188 -0.1174 1.3298 9088TIP3 H283839 3.302 10.692 10.120 -0.8090 0.9565 -0.6796 9089TIP3 OH283840 3.467 4.031 10.630 -0.0212 -0.0736 0.0446 9089TIP3 H183841 3.485 3.952 10.682 -0.5193 -0.3120 -0.1428 9089TIP3 H283842 3.413 4.085 10.687 0.3261 0.1400 0.1755 9090TIP3 OH283843 2.700 10.077 12.456 0.2639 -0.4532 0.0155 9090TIP3 H183844 2.686 10.086 12.550 -2.1518 -0.3486 -0.3047 9090TIP3 H283845 2.717 10.166 12.425 -1.0688 -0.1560 0.0822 9091TIP3 OH283846 11.580 11.565 9.650 -0.2322 -0.2171 0.2754 9091TIP3 H183847 11.557 11.597 9.563 -2.2319 -0.4339 0.6663 9091TIP3 H283848 11.503 11.514 9.677 0.6754 -0.8086 1.8391 9092TIP3 OH283849 3.346 0.324 3.875 -0.3744 -0.1617 0.1906 9092TIP3 H183850 3.428 0.361 3.908 1.0718 -0.3223 -2.9298 9092TIP3 H283851 3.287 0.399 3.871 0.3258 0.4179 0.3589 9093TIP3 OH283852 0.384 11.538 4.211 -0.5652 -0.8050 0.5493 9093TIP3 H183853 0.422 11.475 4.150 1.8199 2.9658 -2.3672 9093TIP3 H283854 0.300 11.563 4.171 0.7405 1.2495 -1.1488 9094TIP3 OH283855 0.048 7.595 0.190 -0.4748 -0.5136 -0.0916 9094TIP3 H183856 0.105 7.664 0.223 1.7431 -0.8944 -2.7590 9094TIP3 H283857 -0.039 7.635 0.186 0.3817 1.4811 0.1632 9095TIP3 OH283858 6.691 10.631 9.772 0.1248 -0.2897 0.1574 9095TIP3 H183859 6.748 10.707 9.780 0.9918 -0.7734 -1.0909 9095TIP3 H283860 6.602 10.667 9.775 0.3867 1.4579 -4.5985 9096TIP3 OH283861 6.273 10.962 0.291 -0.0374 0.3969 0.3049 9096TIP3 H183862 6.224 10.911 0.355 -0.0203 -0.1315 -0.0983 9096TIP3 H283863 6.286 11.047 0.333 -2.0534 0.8674 0.1034 9097TIP3 OH283864 9.160 0.802 4.428 0.6250 -0.7498 0.4735 9097TIP3 H183865 9.139 0.788 4.521 1.3781 0.2188 0.7990 9097TIP3 H283866 9.255 0.807 4.425 0.5584 0.1920 -0.2119 9098TIP3 OH283867 9.111 9.147 2.295 -0.1490 -0.4404 -0.0852 9098TIP3 H183868 9.022 9.141 2.331 -0.1415 0.0305 0.0273 9098TIP3 H283869 9.108 9.224 2.238 0.9079 1.4081 2.1474 9099TIP3 OH283870 2.097 1.283 13.061 -0.3363 0.3326 -0.2526 9099TIP3 H183871 2.146 1.201 13.069 0.6005 0.8607 -0.4068 9099TIP3 H283872 2.006 1.256 13.047 0.1928 -0.6989 -1.9890 9100TIP3 OH283873 0.570 10.334 9.383 -0.2228 0.3653 -0.5705 9100TIP3 H183874 0.582 10.429 9.379 0.1242 0.4129 1.0845 9100TIP3 H283875 0.616 10.301 9.305 1.9551 1.3715 0.2085 9101TIP3 OH283876 6.630 1.321 0.608 0.5125 0.1123 0.1325 9101TIP3 H183877 6.711 1.273 0.626 0.0898 -0.1972 1.3435 9101TIP3 H283878 6.650 1.412 0.630 1.6424 0.7816 -3.1882 9102TIP3 OH283879 1.103 10.024 0.323 0.1456 0.4637 0.4592 9102TIP3 H183880 1.173 9.987 0.377 0.3541 1.7723 1.1370 9102TIP3 H283881 1.149 10.077 0.257 -0.0860 -1.4206 -1.2989 9103TIP3 OH283882 8.370 4.455 10.265 -0.0146 0.1530 -0.7344 9103TIP3 H183883 8.426 4.426 10.337 -1.4087 -1.7548 -0.3485 9103TIP3 H283884 8.331 4.536 10.296 -1.9934 -1.5192 1.5393 9104TIP3 OH283885 3.079 6.090 0.390 -0.0812 -0.3429 0.4853 9104TIP3 H183886 3.122 6.153 0.448 -1.6446 -0.6320 2.0773 9104TIP3 H283887 3.142 6.018 0.381 0.5344 0.1038 1.1186 9105TIP3 OH283888 4.351 3.916 4.564 0.1297 0.0364 -0.3710 9105TIP3 H183889 4.385 3.852 4.501 0.2528 -0.1285 -0.1431 9105TIP3 H283890 4.313 3.985 4.511 0.4481 0.0152 -0.6286 9106TIP3 OH283891 11.492 1.906 9.907 0.4896 -0.2418 0.3513 9106TIP3 H183892 11.534 1.845 9.847 2.0961 0.6197 0.5415 9106TIP3 H283893 11.446 1.851 9.970 1.0446 -1.2139 -0.0864 9107TIP3 OH283894 10.151 3.231 3.068 -0.6855 0.7246 0.2919 9107TIP3 H183895 10.151 3.142 3.033 0.9979 0.2995 1.2405 9107TIP3 H283896 10.217 3.229 3.139 0.5106 3.0844 -0.6299 9108TIP3 OH283897 8.683 6.115 12.718 -0.5739 -0.8658 0.1969 9108TIP3 H183898 8.668 6.209 12.728 -1.6843 -1.0069 -0.0402 9108TIP3 H283899 8.641 6.092 12.635 -1.7791 -1.8540 1.0391 9109TIP3 OH283900 3.908 10.305 10.396 -0.1570 -0.4441 0.2850 9109TIP3 H183901 3.928 10.297 10.489 0.4512 0.8844 0.2985 9109TIP3 H283902 3.883 10.217 10.369 2.0927 -1.4362 1.1392 9110TIP3 OH283903 5.676 3.634 8.679 -0.3564 -0.6839 -0.1028 9110TIP3 H183904 5.669 3.576 8.755 1.6554 -1.3781 -0.3951 9110TIP3 H283905 5.614 3.705 8.697 -0.1249 -0.9670 2.0560 9111TIP3 OH283906 0.257 2.703 10.992 0.1671 0.1065 -0.2404 9111TIP3 H183907 0.325 2.712 10.925 -0.0049 -0.4576 -0.4929 9111TIP3 H283908 0.293 2.750 11.067 0.4973 0.4837 -0.6209 9112TIP3 OH283909 9.863 0.549 9.716 0.2098 -0.0060 -0.3784 9112TIP3 H183910 9.921 0.509 9.652 -1.1383 -0.1364 -1.5798 9112TIP3 H283911 9.872 0.494 9.794 1.8223 0.1100 -0.4516 9113TIP3 OH283912 7.185 1.156 0.408 0.2582 -0.0547 0.4241 9113TIP3 H183913 7.112 1.097 0.422 -0.9212 0.6794 -2.0378 9113TIP3 H283914 7.252 1.102 0.367 0.3123 -0.2960 0.8283 9114TIP3 OH283915 8.063 7.237 12.484 0.2927 0.3511 0.4490 9114TIP3 H183916 8.011 7.158 12.499 -0.6238 0.9907 0.6944 9114TIP3 H283917 8.067 7.245 12.389 1.5342 -0.7136 0.3743 9115TIP3 OH283918 1.924 6.903 3.494 -0.4135 -0.3395 0.5495 9115TIP3 H183919 1.946 6.832 3.434 3.9995 1.3013 -0.1702 9115TIP3 H283920 1.888 6.972 3.438 0.9447 0.0878 0.1381 9116TIP3 OH283921 5.486 4.412 10.808 0.2677 -0.5266 1.2539 9116TIP3 H183922 5.528 4.458 10.881 -0.3694 -0.2928 1.4767 9116TIP3 H283923 5.393 4.410 10.831 0.3460 -2.4503 1.5377 9117TIP3 OH283924 5.170 0.749 0.489 0.0614 -0.0892 -0.2034 9117TIP3 H183925 5.092 0.757 0.434 0.6031 0.8576 -0.8459 9117TIP3 H283926 5.207 0.664 0.466 -0.9084 -0.6710 0.2979 9118TIP3 OH283927 1.581 1.886 12.137 0.2727 -0.2107 -0.5756 9118TIP3 H183928 1.581 1.917 12.228 -0.2630 -1.7875 0.0078 9118TIP3 H283929 1.574 1.965 12.084 0.4493 0.7344 0.7666 9119TIP3 OH283930 7.706 11.377 4.234 0.2544 -0.0540 0.8080 9119TIP3 H183931 7.693 11.419 4.319 1.5947 0.2812 0.8573 9119TIP3 H283932 7.787 11.414 4.200 -0.3060 -0.1163 -0.6769 9120TIP3 OH283933 3.681 2.263 10.194 -0.0722 -0.0455 -0.3539 9120TIP3 H183934 3.747 2.207 10.152 0.1760 -1.0637 1.2849 9120TIP3 H283935 3.635 2.204 10.255 -0.3161 1.3574 0.8793 9121TIP3 OH283936 2.991 3.448 10.152 0.0288 0.0050 0.4177 9121TIP3 H183937 3.013 3.482 10.065 -0.0308 -0.2853 0.2877 9121TIP3 H283938 2.896 3.449 10.155 0.0411 0.5536 0.6952 9122TIP3 OH283939 10.165 0.877 13.029 0.4950 -0.1856 -0.2363 9122TIP3 H183940 10.172 0.787 13.060 -0.7732 -0.0431 0.5197 9122TIP3 H283941 10.085 0.910 13.069 -0.8015 0.2998 -2.9933 9123TIP3 OH283942 3.673 11.196 12.216 -0.0867 0.1164 -0.0172 9123TIP3 H183943 3.687 11.112 12.171 0.5590 0.8241 -1.1647 9123TIP3 H283944 3.759 11.221 12.248 -0.2579 0.4080 0.2202 9124TIP3 OH283945 6.790 11.571 0.201 -0.3355 -0.6619 -0.4000 9124TIP3 H183946 6.847 11.505 0.162 1.7776 0.4604 0.5954 9124TIP3 H283947 6.793 11.552 0.295 -0.0343 0.5368 -0.1487 9125TIP3 OH283948 3.871 6.882 10.771 0.6001 -0.6702 -0.4607 9125TIP3 H183949 3.882 6.956 10.712 0.6064 0.6133 1.0840 9125TIP3 H283950 3.953 6.878 10.820 -0.3982 0.0922 1.3813 9126TIP3 OH283951 5.357 7.126 0.030 0.2359 0.5767 -0.0742 9126TIP3 H183952 5.291 7.104 0.095 -1.1405 2.5488 -0.7085 9126TIP3 H283953 5.402 7.203 0.066 -0.0739 1.2688 -1.1243 9127TIP3 OH283954 3.720 10.945 1.702 0.1934 -0.2191 -0.2738 9127TIP3 H183955 3.730 10.901 1.617 0.8887 -0.8999 0.1490 9127TIP3 H283956 3.627 10.936 1.723 0.1880 -0.8551 -0.5415 9128TIP3 OH283957 8.884 8.968 11.346 0.3706 0.2752 -0.3794 9128TIP3 H183958 8.915 9.000 11.430 -1.0645 0.1129 0.2324 9128TIP3 H283959 8.858 8.878 11.362 -1.9969 0.8967 -0.4226 9129TIP3 OH283960 8.891 2.884 10.255 -0.0800 -0.4770 0.0695 9129TIP3 H183961 8.861 2.841 10.335 -0.5599 -0.0681 0.1087 9129TIP3 H283962 8.841 2.842 10.185 -1.0363 0.4516 0.1699 9130TIP3 OH283963 9.139 4.297 11.291 -0.8924 0.4060 -0.5688 9130TIP3 H183964 9.174 4.319 11.204 0.5318 1.0558 0.1200 9130TIP3 H283965 9.044 4.295 11.280 -0.7634 1.1399 -1.9937 9131TIP3 OH283966 8.909 1.846 0.860 0.9448 0.3125 -0.1115 9131TIP3 H183967 8.934 1.937 0.880 1.1220 0.1959 0.2112 9131TIP3 H283968 8.989 1.796 0.872 1.3786 0.3906 -2.3323 9132TIP3 OH283969 2.698 6.864 8.975 -0.3608 0.7143 -0.6327 9132TIP3 H183970 2.658 6.848 8.889 -2.1191 -0.6926 0.3826 9132TIP3 H283971 2.769 6.800 8.981 -1.7120 -0.7892 -0.1576 9133TIP3 OH283972 2.877 7.699 13.572 0.3848 -0.0239 0.1180 9133TIP3 H183973 2.833 7.722 13.654 0.2508 0.3045 -0.0440 9133TIP3 H283974 2.839 7.758 13.507 0.2537 -0.5057 -0.2458 9134TIP3 OH283975 0.192 7.254 12.236 0.1553 0.3163 0.5655 9134TIP3 H183976 0.111 7.261 12.286 0.5691 -0.8227 1.4264 9134TIP3 H283977 0.252 7.315 12.278 -0.2137 1.1328 -0.0494 9135TIP3 OH283978 6.896 3.651 10.947 0.0491 -0.6385 0.2527 9135TIP3 H183979 6.850 3.617 11.024 -0.0057 -0.1750 0.4251 9135TIP3 H283980 6.883 3.584 10.880 -0.6817 -0.6237 0.3709 9136TIP3 OH283981 2.864 9.061 0.852 0.1392 -0.2104 0.5337 9136TIP3 H183982 2.887 9.148 0.884 -1.5172 1.0202 -1.3727 9136TIP3 H283983 2.910 9.001 0.911 1.1073 1.9189 2.0887 9137TIP3 OH283984 5.329 1.225 4.152 0.2594 0.3845 0.8364 9137TIP3 H183985 5.308 1.265 4.236 1.9969 1.9377 0.5871 9137TIP3 H283986 5.371 1.295 4.102 1.4792 -1.1849 -0.4213 9138TIP3 OH283987 2.462 8.746 11.644 -0.4155 -0.4584 -0.3400 9138TIP3 H183988 2.546 8.706 11.619 -0.2442 0.5383 -1.4818 9138TIP3 H283989 2.461 8.830 11.597 -0.3832 1.2936 2.5694 9139TIP3 OH283990 7.649 6.956 3.731 0.2867 0.0685 -0.2344 9139TIP3 H183991 7.673 6.871 3.769 1.9770 0.7069 0.2296 9139TIP3 H283992 7.559 6.970 3.759 -0.7578 -2.4559 -1.9857 9140TIP3 OH283993 10.283 2.206 9.159 0.0069 0.1371 0.2336 9140TIP3 H183994 10.286 2.302 9.164 1.3398 0.1236 -0.0109 9140TIP3 H283995 10.252 2.179 9.245 -0.4618 0.7865 0.2807 9141TIP3 OH283996 5.006 4.464 13.299 -0.2302 -0.6969 0.2861 9141TIP3 H183997 5.094 4.435 13.275 -0.1617 0.5873 -1.2163 9141TIP3 H283998 5.020 4.522 13.374 0.0481 -1.4520 0.8316 9142TIP3 OH283999 2.530 2.312 4.152 -0.1300 0.2068 0.2889 9142TIP3 H184000 2.498 2.307 4.242 0.1077 -0.7660 0.3250 9142TIP3 H284001 2.459 2.356 4.104 -0.5958 0.0107 0.7906 9143TIP3 OH284002 0.715 0.141 13.476 0.3871 -0.2556 0.2326 9143TIP3 H184003 0.665 0.162 13.555 -0.6372 0.7416 -0.6461 9143TIP3 H284004 0.740 0.049 13.487 -3.0342 -1.3604 0.0322 9144TIP3 OH284005 2.231 7.612 12.448 0.1345 -0.2183 -0.3838 9144TIP3 H184006 2.303 7.613 12.384 1.1624 0.1723 0.7419 9144TIP3 H284007 2.269 7.651 12.527 -1.7968 1.5685 -0.2582 9145TIP3 OH284008 5.856 4.322 13.181 -0.1121 0.3249 1.0162 9145TIP3 H184009 5.837 4.230 13.198 -0.9833 0.6167 1.6933 9145TIP3 H284010 5.866 4.360 13.268 2.5200 0.4421 0.7404 9146TIP3 OH284011 11.309 4.700 0.846 0.2889 0.0939 -0.2879 9146TIP3 H184012 11.355 4.624 0.882 -0.9519 -1.2848 -1.5025 9146TIP3 H284013 11.240 4.663 0.791 -0.6449 2.1102 -0.5685 9147TIP3 OH284014 7.770 0.503 9.330 -0.1948 0.3199 -0.7150 9147TIP3 H184015 7.768 0.587 9.375 3.4549 -0.5164 1.4186 9147TIP3 H284016 7.778 0.526 9.237 -1.1614 2.2289 -0.3816 9148TIP3 OH284017 3.627 4.413 4.494 -0.2978 -0.1356 0.5267 9148TIP3 H184018 3.613 4.507 4.508 -0.9173 -0.0921 -0.2912 9148TIP3 H284019 3.541 4.374 4.508 -0.5396 -0.3015 -1.1934 9149TIP3 OH284020 2.572 11.566 10.578 -0.2733 0.0947 -0.6996 9149TIP3 H184021 2.517 11.547 10.502 0.2300 -0.7100 -0.8692 9149TIP3 H284022 2.646 11.506 10.570 -2.0993 -2.9233 2.5191 9150TIP3 OH284023 3.055 7.154 11.520 0.5080 0.0767 0.1694 9150TIP3 H184024 3.126 7.190 11.466 1.1991 -0.3488 0.7764 9150TIP3 H284025 3.093 7.146 11.607 -0.4186 0.2081 0.5939 9151TIP3 OH284026 4.092 9.010 12.853 -0.1849 0.5982 0.2141 9151TIP3 H184027 4.060 9.083 12.907 -1.9837 -1.9169 2.8441 9151TIP3 H284028 4.172 8.981 12.898 1.2593 1.6124 -1.5515 9152TIP3 OH284029 7.942 3.702 2.606 -0.0924 0.2189 0.2260 9152TIP3 H184030 7.889 3.678 2.682 0.0435 -0.1552 0.2040 9152TIP3 H284031 7.882 3.749 2.549 -0.4532 -0.3603 0.1168 9153TIP3 OH284032 10.617 1.451 2.285 0.4410 -0.4756 -0.4974 9153TIP3 H184033 10.611 1.526 2.227 -0.5666 0.9031 1.2767 9153TIP3 H284034 10.677 1.478 2.354 -2.9649 0.4596 2.4083 9154TIP3 OH284035 0.602 10.417 10.009 0.4056 0.1847 -0.4068 9154TIP3 H184036 0.684 10.455 9.979 0.3377 0.7505 0.0844 9154TIP3 H284037 0.617 10.397 10.102 0.3269 -0.6769 -0.5779 9155TIP3 OH284038 4.868 0.693 12.160 0.2363 -0.0073 -0.1092 9155TIP3 H184039 4.860 0.761 12.227 -2.8113 -0.1964 -0.1415 9155TIP3 H284040 4.858 0.740 12.077 0.0051 -0.2566 -0.2244 9156TIP3 OH284041 4.867 6.618 2.697 -0.1566 -0.9379 0.8823 9156TIP3 H184042 4.787 6.655 2.658 -1.6437 -1.8353 2.9052 9156TIP3 H284043 4.843 6.528 2.720 1.6041 -1.3786 1.1385 9157TIP3 OH284044 1.455 6.945 10.376 -0.4080 0.7159 -0.1265 9157TIP3 H184045 1.417 7.000 10.308 1.5298 -0.5961 -2.4226 9157TIP3 H284046 1.524 6.999 10.415 0.2846 0.5779 -1.1244 9158TIP3 OH284047 10.849 7.310 2.805 0.3319 -0.6198 0.0665 9158TIP3 H184048 10.830 7.404 2.812 1.9603 -0.2130 -0.5420 9158TIP3 H284049 10.934 7.300 2.847 0.9104 -1.5326 -1.2456 9159TIP3 OH284050 3.104 10.613 3.583 0.1760 -0.1321 -0.4499 9159TIP3 H184051 3.155 10.684 3.623 -0.9710 0.1635 0.5436 9159TIP3 H284052 3.167 10.567 3.528 1.4384 0.4371 0.4578 9160TIP3 OH284053 0.193 9.777 8.914 -0.1699 0.0533 0.2809 9160TIP3 H184054 0.242 9.754 8.834 -0.8056 -0.4352 0.0212 9160TIP3 H284055 0.104 9.794 8.883 -0.0759 1.4011 0.6863 9161TIP3 OH284056 10.975 6.066 9.133 -0.0022 -0.2288 0.1506 9161TIP3 H184057 10.897 6.010 9.135 -0.9255 0.9737 -0.8895 9161TIP3 H284058 11.015 6.048 9.048 0.1824 0.0449 0.1779 9162TIP3 OH284059 4.035 4.760 9.464 -0.1541 -0.3748 0.0044 9162TIP3 H184060 4.054 4.680 9.513 -0.5479 -1.1443 -1.0633 9162TIP3 H284061 3.957 4.740 9.413 0.1686 0.4372 -0.8545 9163TIP3 OH284062 4.334 2.585 11.807 1.0332 -0.2053 -0.1994 9163TIP3 H184063 4.429 2.579 11.809 1.1416 1.1319 -0.3755 9163TIP3 H284064 4.316 2.672 11.770 -0.2659 -1.0689 -1.7183 9164TIP3 OH284065 6.928 11.112 9.797 -0.3281 -0.3225 -0.4073 9164TIP3 H184066 6.900 11.198 9.764 0.2549 0.4840 1.0934 9164TIP3 H284067 7.022 11.109 9.782 -0.0987 -0.0604 0.8351 9165TIP3 OH284068 7.869 10.353 11.187 0.3677 -0.1892 0.0613 9165TIP3 H184069 7.875 10.269 11.141 0.2250 -0.5797 0.7337 9165TIP3 H284070 7.776 10.368 11.200 0.1768 1.5000 -2.5457 9166TIP3 OH284071 3.383 1.408 0.457 -0.3294 -0.4127 -0.0672 9166TIP3 H184072 3.308 1.468 0.451 -0.1318 -0.2689 -1.5692 9166TIP3 H284073 3.384 1.380 0.548 -1.0408 1.0798 0.4418 9167TIP3 OH284074 1.341 6.619 11.314 0.0152 0.9128 -0.8351 9167TIP3 H184075 1.306 6.635 11.401 -0.4207 -0.8328 -0.6505 9167TIP3 H284076 1.414 6.559 11.328 1.8497 2.9021 -1.4269 9168TIP3 OH284077 5.596 1.050 9.044 0.2984 0.3138 -0.4386 9168TIP3 H184078 5.523 1.041 8.984 0.7394 -1.2130 -0.7868 9168TIP3 H284079 5.673 1.059 8.987 0.9304 -2.7942 -0.2266 9169TIP3 OH284080 7.152 0.735 9.609 -0.4354 0.4602 -0.0516 9169TIP3 H184081 7.216 0.676 9.570 -0.9113 -0.6374 0.7714 9169TIP3 H284082 7.068 0.692 9.594 -0.6292 -0.0369 2.2017 9170TIP3 OH284083 0.786 4.498 0.498 -0.4893 0.3562 0.1197 9170TIP3 H184084 0.711 4.445 0.526 -1.1287 2.1479 2.1044 9170TIP3 H284085 0.862 4.454 0.536 -0.3932 -1.7411 -2.3041 9171TIP3 OH284086 3.055 10.823 12.302 -0.2591 0.1780 -0.1014 9171TIP3 H184087 3.017 10.823 12.390 3.9945 1.2909 2.0393 9171TIP3 H284088 3.069 10.916 12.283 1.6706 -0.1566 -0.5020 9172TIP3 OH284089 11.043 7.255 9.397 0.1190 0.3737 0.0009 9172TIP3 H184090 11.084 7.280 9.315 0.4319 -2.0133 -0.6260 9172TIP3 H284091 11.115 7.229 9.454 -0.1824 0.9405 0.6640 9173TIP3 OH284092 1.906 3.977 4.439 -0.2869 -0.1795 -0.3406 9173TIP3 H184093 1.873 4.066 4.426 -0.2427 0.0140 0.7504 9173TIP3 H284094 1.831 3.920 4.423 -0.1873 0.0161 -1.5409 9174TIP3 OH284095 9.626 11.242 11.640 0.0708 0.5018 -0.1198 9174TIP3 H184096 9.564 11.218 11.710 1.3187 1.5700 1.4052 9174TIP3 H284097 9.595 11.327 11.609 -0.1041 0.3276 -0.4274 9175TIP3 OH284098 7.053 9.712 10.370 -0.4485 -0.4212 0.0064 9175TIP3 H184099 7.107 9.675 10.440 1.3627 -0.1140 -1.1816 9175TIP3 H284100 7.033 9.638 10.313 1.3635 -0.0337 -1.2051 9176TIP3 OH284101 8.263 2.263 3.861 -0.0787 -0.4670 0.2142 9176TIP3 H184102 8.326 2.280 3.932 0.4369 -1.4006 -0.0091 9176TIP3 H284103 8.310 2.290 3.782 1.1320 -3.6324 -0.2667 9177TIP3 OH284104 5.883 3.646 0.056 -0.8722 0.6442 -0.0368 9177TIP3 H184105 5.941 3.659 0.131 -1.8918 -2.0581 1.3481 9177TIP3 H284106 5.929 3.585 -0.001 -1.4986 0.0134 0.1129 9178TIP3 OH284107 0.468 3.547 9.732 -0.2066 0.2153 0.3451 9178TIP3 H184108 0.439 3.518 9.645 -1.5426 -1.5198 1.3175 9178TIP3 H284109 0.557 3.512 9.740 -0.6990 -1.1024 0.3108 9179TIP3 OH284110 0.054 9.184 4.838 -0.0008 -0.1343 -0.1769 9179TIP3 H184111 0.084 9.111 4.893 -1.3539 -1.4101 -1.0418 9179TIP3 H284112 0.080 9.262 4.886 -0.5000 -1.1826 1.9286 9180TIP3 OH284113 3.130 0.305 2.412 0.3174 0.3759 -0.0702 9180TIP3 H184114 3.113 0.221 2.454 0.1389 1.7569 2.8339 9180TIP3 H284115 3.043 0.337 2.388 0.1032 0.9644 1.4313 9181TIP3 OH284116 9.482 5.454 2.303 0.3946 -0.1891 0.0190 9181TIP3 H184117 9.393 5.444 2.337 0.4923 -1.8175 -0.1178 9181TIP3 H284118 9.475 5.430 2.211 0.8092 0.6060 -0.2258 9182TIP3 OH284119 3.057 9.309 10.016 0.2023 -0.8573 -0.2475 9182TIP3 H184120 3.137 9.309 10.069 -0.9812 0.8383 1.6672 9182TIP3 H284121 3.056 9.222 9.976 2.6758 -1.1501 0.1407 9183TIP3 OH284122 5.775 1.883 1.257 0.6468 -0.2516 -0.2615 9183TIP3 H184123 5.735 1.961 1.218 -0.2957 -0.1377 0.8782 9183TIP3 H284124 5.748 1.812 1.199 0.0783 0.0364 -0.3649 9184TIP3 OH284125 0.907 9.381 13.373 -0.4008 -0.1742 -0.2199 9184TIP3 H184126 0.848 9.310 13.397 0.1552 -0.8163 -0.7221 9184TIP3 H284127 0.955 9.400 13.453 -0.3406 -0.5774 -0.1569 9185TIP3 OH284128 5.416 11.437 10.742 -0.1410 0.3186 0.7767 9185TIP3 H184129 5.477 11.371 10.707 -0.2513 0.6660 -0.0938 9185TIP3 H284130 5.397 11.407 10.831 0.1266 -0.6094 0.5365 9186TIP3 OH284131 1.092 2.542 0.107 -0.3777 0.5037 -0.2692 9186TIP3 H184132 1.105 2.451 0.134 1.9249 0.6643 -0.6208 9186TIP3 H284133 1.043 2.582 0.178 -1.0596 -0.8939 0.0834 9187TIP3 OH284134 11.179 5.270 4.333 0.1202 0.2820 -0.2081 9187TIP3 H184135 11.097 5.319 4.333 -0.2891 -0.4101 -0.8335 9187TIP3 H284136 11.180 5.225 4.417 -0.5421 -0.3839 -0.5545 9188TIP3 OH284137 6.062 11.538 0.079 0.4097 0.7278 0.0123 9188TIP3 H184138 6.024 11.484 0.009 -0.1366 0.1854 0.7155 9188TIP3 H284139 6.090 11.475 0.145 1.9978 1.1638 -0.2064 9189TIP3 OH284140 7.771 4.040 0.560 0.6223 0.1895 0.6630 9189TIP3 H184141 7.717 4.084 0.626 0.4901 -0.7843 1.2157 9189TIP3 H284142 7.743 4.079 0.477 0.5201 1.1486 1.1333 9190TIP3 OH284143 5.614 8.939 12.122 -0.1540 -0.3926 0.3280 9190TIP3 H184144 5.692 8.908 12.074 -0.3318 -0.8733 0.3492 9190TIP3 H284145 5.581 9.011 12.068 -0.5285 -1.1268 -0.4466 9191TIP3 OH284146 3.594 1.985 12.665 0.0426 0.1809 -0.1323 9191TIP3 H184147 3.682 1.946 12.662 0.5321 1.2369 -0.3948 9191TIP3 H284148 3.591 2.042 12.588 -0.7285 0.4608 0.0966 9192TIP3 OH284149 5.416 4.360 9.400 -0.4219 -0.2969 -0.9421 9192TIP3 H184150 5.428 4.315 9.316 -2.6979 -2.7041 -0.1196 9192TIP3 H284151 5.351 4.428 9.381 -0.4642 -0.4192 -1.2534 9193TIP3 OH284152 11.464 9.743 1.610 -0.2909 -0.3849 -0.0014 9193TIP3 H184153 11.452 9.648 1.610 -2.4963 -0.2081 2.1818 9193TIP3 H284154 11.524 9.759 1.683 -1.4455 -0.0246 0.8988 9194TIP3 OH284155 6.388 3.002 11.759 0.1374 -0.1041 0.1013 9194TIP3 H184156 6.416 3.093 11.765 -0.7867 0.4588 -2.7915 9194TIP3 H284157 6.462 2.956 11.718 0.3907 -0.6011 1.0640 9195TIP3 OH284158 7.467 2.193 0.385 -0.1809 0.2762 -0.1603 9195TIP3 H184159 7.544 2.163 0.336 0.0991 -0.3134 0.6224 9195TIP3 H284160 7.406 2.120 0.381 0.3721 -0.3192 1.4802 9196TIP3 OH284161 9.118 2.358 10.143 -0.1082 0.3315 0.5037 9196TIP3 H184162 9.153 2.427 10.200 -0.2236 0.7075 0.1233 9196TIP3 H284163 9.026 2.350 10.169 -0.3447 0.9866 -0.0841 9197TIP3 OH284164 7.699 2.554 10.815 0.8143 0.3944 -0.1146 9197TIP3 H184165 7.792 2.536 10.803 1.0153 1.0109 0.4427 9197TIP3 H284166 7.683 2.633 10.763 0.0112 -1.0987 -2.2906 9198TIP3 OH284167 2.624 1.251 0.504 -0.3510 -0.1444 -0.6703 9198TIP3 H184168 2.651 1.308 0.432 -1.3903 0.5893 -0.4897 9198TIP3 H284169 2.532 1.272 0.519 -0.1660 -0.3190 0.8548 9199TIP3 OH284170 3.812 3.946 9.460 0.3238 -0.0948 -0.1403 9199TIP3 H184171 3.762 3.918 9.383 0.0219 -0.1489 0.0739 9199TIP3 H284172 3.898 3.907 9.448 -0.2111 -1.5038 0.3688 9200TIP3 OH284173 11.446 4.000 12.395 -0.2516 -0.0506 -0.7372 9200TIP3 H184174 11.447 3.968 12.305 1.1170 -1.4100 -0.2752 9200TIP3 H284175 11.353 4.012 12.415 -0.6451 -0.9519 -1.9149 9201TIP3 OH284176 4.105 10.368 13.518 -0.0749 -0.0758 -0.1542 9201TIP3 H184177 4.119 10.450 13.564 2.4221 -0.4939 -0.0064 9201TIP3 H284178 4.127 10.300 13.582 1.1315 -0.7300 -1.2090 9202TIP3 OH284179 7.147 6.019 10.680 1.1750 0.0732 0.0557 9202TIP3 H184180 7.117 6.084 10.616 1.3257 -0.4847 -0.5835 9202TIP3 H284181 7.162 5.940 10.629 -0.1277 -0.8269 1.0041 9203TIP3 OH284182 8.485 3.241 9.764 -0.7022 0.3912 0.4297 9203TIP3 H184183 8.496 3.263 9.856 -1.7156 -0.6980 0.8348 9203TIP3 H284184 8.447 3.320 9.725 0.1727 1.0257 0.8312 9204TIP3 OH284185 4.306 8.854 12.497 -0.0773 0.4575 0.4633 9204TIP3 H184186 4.284 8.789 12.431 2.1241 -0.1018 0.2155 9204TIP3 H284187 4.310 8.805 12.579 -0.8882 0.7919 0.7208 9205TIP3 OH284188 7.032 11.472 0.979 0.7368 0.1762 0.0950 9205TIP3 H184189 7.014 11.424 0.898 -1.0211 -0.8431 1.0365 9205TIP3 H284190 6.985 11.554 0.969 0.1023 -0.1600 0.2752 9206TIP3 OH284191 7.256 3.058 9.889 -0.2067 0.1114 0.2739 9206TIP3 H184192 7.273 3.049 9.795 0.1892 0.7821 0.2775 9206TIP3 H284193 7.327 3.009 9.931 0.8301 1.5313 0.2514 9207TIP3 OH284194 3.488 0.369 12.404 -0.2157 0.5009 -0.2880 9207TIP3 H184195 3.556 0.365 12.471 0.0215 -2.6710 -0.5567 9207TIP3 H284196 3.406 0.360 12.452 0.0026 -3.0860 -0.3035 9208TIP3 OH284197 1.130 4.244 9.420 0.2348 0.0437 0.5346 9208TIP3 H184198 1.053 4.231 9.476 -0.7964 -1.6957 -1.1593 9208TIP3 H284199 1.187 4.302 9.471 -1.8078 0.7202 2.2022 9209TIP3 OH284200 4.450 2.113 1.964 -0.3847 0.2501 0.5616 9209TIP3 H184201 4.485 2.064 1.889 1.3453 -1.0830 2.1477 9209TIP3 H284202 4.454 2.204 1.937 0.7294 -0.1579 -0.7685 9210TIP3 OH284203 0.297 0.988 10.792 -0.4725 -0.3099 0.1538 9210TIP3 H184204 0.210 0.972 10.757 -0.0104 1.6021 -2.0468 9210TIP3 H284205 0.353 0.925 10.746 0.0293 1.7735 -2.2788 9211TIP3 OH284206 2.091 1.637 13.305 -0.2184 0.6521 -0.0672 9211TIP3 H184207 1.999 1.622 13.324 0.0227 -2.8423 -1.0388 9211TIP3 H284208 2.138 1.582 13.367 1.0644 -0.0111 -1.5538 9212TIP3 OH284209 9.364 6.254 8.252 0.2999 -0.2767 0.2986 9212TIP3 H184210 9.429 6.235 8.184 -0.4322 1.3309 -0.8994 9212TIP3 H284211 9.292 6.193 8.234 1.1028 -1.5427 1.1749 9213TIP3 OH284212 8.974 6.799 13.082 0.3142 0.0328 0.7100 9213TIP3 H184213 9.045 6.830 13.026 1.7951 -1.8181 1.4302 9213TIP3 H284214 8.948 6.875 13.132 2.0654 0.7228 0.6585 9214TIP3 OH284215 5.145 7.964 2.598 -0.1026 -0.6563 -0.0132 9214TIP3 H184216 5.202 7.890 2.617 -1.4850 -1.6040 0.6314 9214TIP3 H284217 5.060 7.925 2.579 -0.4111 0.6589 -1.6819 9215TIP3 OH284218 3.090 1.480 11.756 0.0351 0.4746 -0.3150 9215TIP3 H184219 3.119 1.571 11.755 -1.2152 0.9362 1.3749 9215TIP3 H284220 3.163 1.432 11.797 1.1008 0.5171 -2.0802 9216TIP3 OH284221 3.508 9.835 11.508 0.5927 0.2445 -0.3264 9216TIP3 H184222 3.438 9.785 11.465 0.3447 -0.0576 0.4139 9216TIP3 H284223 3.525 9.908 11.448 -2.1147 1.7861 0.5641 9217TIP3 OH284224 3.522 7.718 2.718 -0.8067 -0.1166 -0.2538 9217TIP3 H184225 3.541 7.632 2.757 0.4207 -0.0199 -0.6176 9217TIP3 H284226 3.445 7.702 2.664 -0.7755 -0.9258 -0.0844 9218TIP3 OH284227 1.866 0.684 12.348 -0.0326 -0.2016 -0.2735 9218TIP3 H184228 1.784 0.637 12.328 0.3375 -1.0526 0.1767 9218TIP3 H284229 1.904 0.636 12.420 1.4086 -0.4468 -1.1705 9219TIP3 OH284230 7.373 4.048 12.914 -0.5484 0.0110 0.4499 9219TIP3 H184231 7.329 4.129 12.886 -1.9773 -1.5097 -2.0852 9219TIP3 H284232 7.463 4.059 12.884 -0.7062 0.6838 0.1823 9220TIP3 OH284233 2.989 0.412 10.387 0.0309 0.6011 0.3995 9220TIP3 H184234 2.897 0.388 10.400 0.1459 -0.0656 0.0243 9220TIP3 H284235 3.009 0.471 10.460 -0.1061 -0.8919 1.7108 9221TIP3 OH284236 9.418 1.492 11.361 0.3600 0.3298 0.3094 9221TIP3 H184237 9.332 1.507 11.323 1.0324 0.2786 -1.3148 9221TIP3 H284238 9.475 1.555 11.316 1.3680 -0.3739 0.5754 9222TIP3 OH284239 8.092 4.581 10.392 0.0053 -0.2156 -0.4026 9222TIP3 H184240 8.174 4.627 10.379 -0.3844 0.5941 -0.0795 9222TIP3 H284241 8.074 4.538 10.308 0.3012 0.3492 -0.7610 9223TIP3 OH284242 7.474 5.430 8.845 -0.5403 -0.2819 -0.0925 9223TIP3 H184243 7.428 5.474 8.774 -0.5910 -0.2132 -0.0182 9223TIP3 H284244 7.436 5.342 8.847 0.4228 -0.7407 -1.0439 9224TIP3 OH284245 10.491 10.017 0.240 -0.2250 -0.1632 -0.1695 9224TIP3 H184246 10.411 10.069 0.252 -0.0132 0.0325 0.4789 9224TIP3 H284247 10.554 10.079 0.202 -0.3399 -0.2787 -0.5472 9225TIP3 OH284248 1.073 8.966 4.069 -0.4355 0.0154 0.0593 9225TIP3 H184249 1.147 8.983 4.127 1.2260 -0.0399 -1.9331 9225TIP3 H284250 1.044 8.878 4.093 3.8271 -2.4747 -2.6707 9226TIP3 OH284251 10.006 7.518 12.291 0.2834 -1.1568 0.3691 9226TIP3 H184252 10.046 7.591 12.243 1.0880 -2.9903 -1.9346 9226TIP3 H284253 9.933 7.490 12.236 -0.3544 -1.7859 1.4897 9227TIP3 OH284254 4.767 10.057 11.522 -0.0591 -0.2199 0.1519 9227TIP3 H184255 4.769 10.027 11.613 0.2204 0.0084 0.2230 9227TIP3 H284256 4.720 9.989 11.475 2.9094 -2.1713 -0.2225 9228TIP3 OH284257 10.157 10.197 9.949 0.2358 -0.3694 0.6350 9228TIP3 H184258 10.215 10.139 9.899 0.3436 -0.5023 0.9102 9228TIP3 H284259 10.110 10.138 10.007 -0.0775 -0.2453 0.5087 9229TIP3 OH284260 4.857 6.129 0.956 -0.0079 0.1655 0.6134 9229TIP3 H184261 4.950 6.118 0.935 0.2627 1.5184 1.0013 9229TIP3 H284262 4.830 6.043 0.989 0.7680 -0.6117 -0.6750 9230TIP3 OH284263 6.528 3.315 9.924 -0.0260 -0.2992 0.1381 9230TIP3 H184264 6.535 3.408 9.947 -0.1462 -0.5505 1.2034 9230TIP3 H284265 6.577 3.307 9.842 -0.6706 0.8564 -0.3943 9231TIP3 OH284266 5.825 1.544 13.338 -0.4994 0.0998 -0.3269 9231TIP3 H184267 5.810 1.513 13.428 3.4344 1.3129 0.9325 9231TIP3 H284268 5.876 1.475 13.297 0.0607 0.7475 -0.7258 9232TIP3 OH284269 1.723 0.982 11.548 0.0925 0.1134 -0.2208 9232TIP3 H184270 1.757 0.893 11.548 -0.0406 0.0141 1.7739 9232TIP3 H284271 1.790 1.033 11.593 -1.2432 0.3595 1.5989 9233TIP3 OH284272 11.339 4.947 11.214 -0.2423 -0.4782 -0.5479 9233TIP3 H184273 11.425 4.947 11.256 -1.1143 -0.9726 1.3022 9233TIP3 H284274 11.303 5.033 11.235 -0.8382 -0.8716 0.0606 9234TIP3 OH284275 11.309 0.504 11.484 -0.1964 -0.2829 0.5932 9234TIP3 H184276 11.229 0.493 11.432 -0.3129 -1.1502 0.9243 9234TIP3 H284277 11.304 0.593 11.519 -0.7566 -0.1489 0.1740 9235TIP3 OH284278 3.960 2.323 10.872 0.0799 0.4486 -0.2822 9235TIP3 H184279 4.055 2.337 10.863 0.3361 -1.3268 -0.6897 9235TIP3 H284280 3.938 2.363 10.956 1.4110 -0.0248 0.3317 9236TIP3 OH284281 7.479 0.089 11.997 0.1729 0.0158 0.2863 9236TIP3 H184282 7.443 0.141 12.069 -0.9938 -1.7513 1.0517 9236TIP3 H284283 7.569 0.120 11.988 -0.2236 1.5720 1.2376 9237TIP3 OH284284 8.656 1.979 13.013 0.2230 0.1004 -0.3357 9237TIP3 H184285 8.581 2.037 12.998 0.4598 0.2260 -1.1129 9237TIP3 H284286 8.647 1.911 12.946 0.0071 -0.7130 0.4979 9238TIP3 OH284287 9.271 6.041 11.078 0.0976 -0.2082 -0.8258 9238TIP3 H184288 9.259 6.042 11.173 1.6550 0.4770 -0.6048 9238TIP3 H284289 9.302 6.129 11.056 0.1276 -0.4717 -1.9102 9239TIP3 OH284290 10.436 1.452 11.311 -0.0358 0.7343 -0.1890 9239TIP3 H184291 10.436 1.507 11.389 2.3273 0.6633 -0.0738 9239TIP3 H284292 10.440 1.363 11.343 0.8742 0.7014 -0.3623 9240TIP3 OH284293 3.753 0.326 10.089 -0.3858 -0.3733 0.2794 9240TIP3 H184294 3.695 0.298 10.019 -0.3269 -1.0625 0.5024 9240TIP3 H284295 3.798 0.247 10.117 0.2990 0.0682 0.4503 9241TIP3 OH284296 8.441 10.950 10.852 -0.9392 -0.2245 -0.1202 9241TIP3 H184297 8.390 11.011 10.798 1.1226 0.4173 -1.4372 9241TIP3 H284298 8.505 11.006 10.897 0.3920 -1.2903 -0.6252 9242TIP3 OH284299 0.554 6.576 2.520 -0.2801 -0.1557 0.4249 9242TIP3 H184300 0.596 6.583 2.606 -2.0410 -1.1213 1.4399 9242TIP3 H284301 0.536 6.483 2.510 0.0579 -0.0845 -1.1140 9243TIP3 OH284302 2.684 11.246 9.491 0.2877 -0.1478 0.0254 9243TIP3 H184303 2.647 11.278 9.409 1.4265 -0.4320 -0.6160 9243TIP3 H284304 2.775 11.227 9.470 0.4172 -0.8657 1.1888 9244TIP3 OH284305 0.183 6.901 2.454 -0.4365 -0.1060 -0.0772 9244TIP3 H184306 0.271 6.932 2.478 -1.3728 1.4796 1.6170 9244TIP3 H284307 0.160 6.953 2.377 -1.0429 1.8044 1.3151 9245TIP3 OH284308 10.522 3.171 9.472 -0.1553 -0.0997 0.4090 9245TIP3 H184309 10.456 3.188 9.405 -1.9388 -1.7998 1.6382 9245TIP3 H284310 10.582 3.245 9.466 -1.6926 1.0781 -1.3420 9246TIP3 OH284311 3.005 11.523 10.761 0.3184 -0.1408 0.7286 9246TIP3 H184312 3.092 11.510 10.800 0.2180 0.4703 1.1656 9246TIP3 H284313 3.022 11.523 10.666 0.7582 -0.2561 0.8030 9247TIP3 OH284314 6.637 6.995 8.395 0.6190 -0.2808 -0.1812 9247TIP3 H184315 6.672 7.083 8.404 -0.7640 0.2617 0.1693 9247TIP3 H284316 6.599 6.993 8.307 1.6240 -0.9163 -0.6223 9248TIP3 OH284317 11.011 1.737 8.956 0.0054 0.2983 -0.4831 9248TIP3 H184318 11.057 1.686 8.890 -1.9342 -1.7360 -0.3860 9248TIP3 H284319 10.935 1.772 8.910 0.9677 2.7187 -0.3872 9249TIP3 OH284320 1.263 9.947 11.632 -0.0497 -0.2782 0.1841 9249TIP3 H184321 1.176 9.907 11.627 0.4777 -1.4355 -0.2181 9249TIP3 H284322 1.248 10.035 11.667 -1.1357 -1.2628 2.4126 9250TIP3 OH284323 7.077 3.209 9.747 0.1019 -0.1435 -0.2536 9250TIP3 H184324 7.062 3.149 9.819 -0.0611 -0.4412 -0.5323 9250TIP3 H284325 6.989 3.235 9.719 0.1830 1.5734 0.9748 9251TIP3 OH284326 11.250 3.907 1.184 -0.4126 -0.2434 0.1779 9251TIP3 H184327 11.324 3.930 1.128 -0.8820 0.7284 -0.0575 9251TIP3 H284328 11.283 3.834 1.237 1.1651 1.0016 1.0006 9252TIP3 OH284329 7.224 10.721 10.718 -0.1741 -0.2044 0.6332 9252TIP3 H184330 7.189 10.740 10.805 0.4051 1.5600 0.5115 9252TIP3 H284331 7.312 10.686 10.735 -0.3478 -0.5902 0.7657 9253TIP3 OH284332 8.052 1.183 10.080 0.3128 -0.4699 -0.1573 9253TIP3 H184333 8.125 1.217 10.029 1.0148 1.5267 2.0411 9253TIP3 H284334 7.974 1.222 10.039 0.6145 -0.9239 -1.2060 9254TIP3 OH284335 7.277 9.312 0.548 -0.2288 0.4698 0.5859 9254TIP3 H184336 7.360 9.266 0.564 0.7735 2.1011 0.2616 9254TIP3 H284337 7.218 9.243 0.516 0.9373 -0.7584 0.9799 9255TIP3 OH284338 2.549 2.415 8.482 -0.3331 0.1361 -0.4719 9255TIP3 H184339 2.583 2.329 8.458 -1.7515 -0.6776 0.2577 9255TIP3 H284340 2.479 2.432 8.419 -1.1266 -0.0007 0.3420 9256TIP3 OH284341 8.428 2.759 12.608 -0.4354 -0.1097 0.1656 9256TIP3 H184342 8.458 2.738 12.519 0.2180 -0.6080 0.4891 9256TIP3 H284343 8.362 2.827 12.596 -2.8439 -2.5042 -0.9688 9257TIP3 OH284344 1.296 3.002 13.394 0.0196 0.7350 0.2729 9257TIP3 H184345 1.354 3.052 13.337 1.8956 0.0548 1.4920 9257TIP3 H284346 1.344 2.995 13.477 -0.8825 -1.6093 0.6830 9258TIP3 OH284347 10.659 0.902 2.622 -0.3196 0.0833 -0.3716 9258TIP3 H184348 10.585 0.961 2.637 -0.0963 -0.0067 1.2654 9258TIP3 H284349 10.663 0.892 2.527 0.1702 3.3950 -0.8091 9259TIP3 OH284350 1.617 4.567 0.679 -0.8398 -0.5828 -0.1460 9259TIP3 H184351 1.581 4.511 0.748 0.4571 -0.7106 0.4681 9259TIP3 H284352 1.567 4.544 0.600 -2.8093 0.0490 0.8640 9260TIP3 OH284353 4.731 0.503 13.333 0.1675 0.4017 -0.0464 9260TIP3 H184354 4.810 0.450 13.342 -0.7177 -0.9521 0.0627 9260TIP3 H284355 4.665 0.456 13.384 -1.2018 0.4672 -1.6927 9261TIP3 OH284356 5.232 1.795 13.313 0.5816 0.0086 0.3513 9261TIP3 H184357 5.273 1.803 13.227 0.8931 0.4348 0.5331 9261TIP3 H284358 5.147 1.837 13.304 1.5083 2.1275 0.8328 9262TIP3 OH284359 9.198 0.839 5.103 -0.0029 0.3229 -0.3173 9262TIP3 H184360 9.292 0.832 5.086 -0.3249 0.2317 -2.2955 9262TIP3 H284361 9.167 0.748 5.103 -0.6681 0.4359 -3.7212 9263TIP3 OH284362 7.432 4.928 13.415 -0.1813 -0.5343 0.7622 9263TIP3 H184363 7.454 4.925 13.508 1.2607 1.0502 0.5147 9263TIP3 H284364 7.435 5.021 13.392 0.1406 -0.9438 -1.0233 9264TIP3 OH284365 11.258 1.731 13.379 -0.3312 -0.4704 -0.0737 9264TIP3 H184366 11.229 1.729 13.471 0.2783 0.8569 0.1638 9264TIP3 H284367 11.352 1.747 13.385 -0.7486 2.9035 -0.9608 9265TIP3 OH284368 11.146 11.539 5.008 0.7785 0.1198 -0.1468 9265TIP3 H184369 11.100 11.459 4.982 1.1700 -0.0476 -0.3411 9265TIP3 H284370 11.228 11.536 4.958 0.3064 1.2108 -1.0214 9266TIP3 OH284371 4.419 0.276 2.062 0.2827 0.2743 0.3773 9266TIP3 H184372 4.385 0.323 2.138 0.2038 1.1804 -0.1929 9266TIP3 H284373 4.512 0.263 2.082 0.0452 -0.4184 1.0679 9267TIP3 OH284374 8.084 11.314 11.414 -0.2002 -0.3493 0.0920 9267TIP3 H184375 8.014 11.377 11.428 0.2009 0.0790 0.1815 9267TIP3 H284376 8.050 11.232 11.450 -0.3547 0.0348 0.8333 9268TIP3 OH284377 3.054 4.596 9.460 0.2259 -0.0315 0.7120 9268TIP3 H184378 3.141 4.634 9.450 -0.2972 1.7589 2.3966 9268TIP3 H284379 3.004 4.661 9.509 -1.8473 -1.3502 0.4980 9269TIP3 OH284380 7.130 8.574 0.928 0.0747 0.3784 -0.1179 9269TIP3 H184381 7.129 8.554 1.021 -1.1708 2.3655 0.3690 9269TIP3 H284382 7.048 8.538 0.895 1.3683 -2.0018 -0.9075 9270TIP3 OH284383 6.336 1.045 11.196 0.1229 -0.3622 0.1272 9270TIP3 H184384 6.337 1.043 11.292 -0.7450 -0.4744 0.1410 9270TIP3 H284385 6.408 1.104 11.173 0.4086 -0.4152 0.8436 9271TIP3 OH284386 9.110 -0.002 10.075 -0.0114 0.0727 0.2607 9271TIP3 H184387 9.148 0.062 10.014 0.3374 1.3362 1.7495 9271TIP3 H284388 9.041 -0.045 10.024 0.2664 1.0768 -1.0298 9272TIP3 OH284389 8.205 10.533 8.419 -0.3537 -0.1086 0.4284 9272TIP3 H184390 8.229 10.625 8.412 0.1524 -0.0053 2.7851 9272TIP3 H284391 8.287 10.485 8.407 -0.5476 -0.2660 -0.3795 9273TIP3 OH284392 3.084 7.776 1.093 0.4534 0.2980 -0.4258 9273TIP3 H184393 3.013 7.776 1.158 0.6994 0.4651 -0.1553 9273TIP3 H284394 3.053 7.836 1.025 -0.0395 -0.2865 -0.7277 9274TIP3 OH284395 5.889 2.043 10.629 -0.4890 -0.0673 -0.3840 9274TIP3 H184396 5.822 2.109 10.645 0.8027 1.0927 0.5294 9274TIP3 H284397 5.963 2.092 10.592 1.0661 -0.6606 1.7248 9275TIP3 OH284398 7.762 8.734 10.468 0.4193 0.2610 -0.2178 9275TIP3 H184399 7.709 8.655 10.482 -1.0053 1.0108 -1.0905 9275TIP3 H284400 7.793 8.758 10.555 -0.0694 -0.6304 0.2166 9276TIP3 OH284401 3.327 1.732 9.845 -0.3506 0.2504 0.5970 9276TIP3 H184402 3.415 1.694 9.846 -1.0572 -1.5560 -0.3476 9276TIP3 H284403 3.327 1.792 9.770 0.2853 0.8572 1.0712 9277TIP3 OH284404 7.968 9.360 12.967 0.3162 -0.4067 -0.3654 9277TIP3 H184405 7.988 9.383 13.058 -0.0934 -0.5672 -0.2316 9277TIP3 H284406 7.987 9.440 12.917 -1.9093 0.5871 0.1993 9278TIP3 OH284407 2.568 3.219 12.319 0.1439 -0.4628 0.1871 9278TIP3 H184408 2.624 3.237 12.243 -3.3673 2.8740 -1.9901 9278TIP3 H284409 2.595 3.284 12.384 -0.3441 0.3219 -0.3770 9279TIP3 OH284410 0.521 11.313 4.109 0.3304 0.2257 0.0808 9279TIP3 H184411 0.449 11.249 4.111 -0.8536 1.4851 -0.3115 9279TIP3 H284412 0.565 11.303 4.193 -3.2198 2.5398 2.5061 9280TIP3 OH284413 3.017 0.253 13.127 -0.6861 0.4613 -0.3746 9280TIP3 H184414 3.100 0.260 13.173 -1.3138 1.1830 0.6823 9280TIP3 H284415 3.039 0.269 13.035 0.2886 0.9591 -0.0658 9281TIP3 OH284416 5.481 2.976 9.617 -0.4730 0.4878 -0.2523 9281TIP3 H184417 5.447 2.941 9.699 -0.6426 0.7985 -0.1869 9281TIP3 H284418 5.534 3.051 9.643 -0.1163 0.2847 -0.3904 9282TIP3 OH284419 3.404 1.630 10.506 0.4656 0.0071 0.0210 9282TIP3 H184420 3.363 1.671 10.430 -1.4255 1.6146 1.7757 9282TIP3 H284421 3.400 1.536 10.488 -0.8544 0.3041 -1.4244 9283TIP3 OH284422 7.752 1.699 4.664 -0.1339 -0.8327 -0.2507 9283TIP3 H184423 7.807 1.768 4.701 -0.4123 -1.2862 1.0351 9283TIP3 H284424 7.813 1.638 4.624 0.1446 -0.1077 -0.9615 9284TIP3 OH284425 4.980 0.809 12.771 0.2689 -0.2224 -0.4038 9284TIP3 H184426 4.886 0.808 12.758 -0.0322 0.5729 1.3967 9284TIP3 H284427 5.002 0.902 12.780 1.1105 -0.4331 -0.1417 9285TIP3 OH284428 10.926 3.005 0.579 -0.4717 -0.1973 0.4148 9285TIP3 H184429 10.955 2.981 0.667 0.6009 -0.4154 0.0129 9285TIP3 H284430 10.917 2.922 0.533 -2.1717 -0.1753 0.6343 9286TIP3 OH284431 2.281 7.822 10.285 -0.4922 0.3040 -0.4522 9286TIP3 H184432 2.255 7.779 10.367 0.2268 0.3824 -0.1701 9286TIP3 H284433 2.373 7.846 10.299 0.2399 -1.3798 -1.9768 9287TIP3 OH284434 0.303 0.313 12.729 -0.1253 -0.2473 0.3345 9287TIP3 H184435 0.225 0.261 12.748 1.3463 -1.9011 2.4671 9287TIP3 H284436 0.374 0.248 12.727 1.8385 1.5656 3.1159 9288TIP3 OH284437 5.384 0.508 10.672 -0.0795 -0.4627 -0.4443 9288TIP3 H184438 5.446 0.471 10.734 -0.8676 0.5658 1.0041 9288TIP3 H284439 5.317 0.550 10.726 0.6604 2.9712 -1.9040 9289TIP3 OH284440 3.707 10.763 10.759 -0.2632 -0.2195 0.1977 9289TIP3 H184441 3.739 10.800 10.676 -1.0620 0.3464 0.1320 9289TIP3 H284442 3.673 10.677 10.735 0.2921 -0.4195 0.0983 9290TIP3 OH284443 5.411 11.047 11.275 0.3525 -0.4879 -0.2261 9290TIP3 H184444 5.504 11.046 11.300 0.1776 0.1205 0.4939 9290TIP3 H284445 5.368 10.994 11.341 0.0742 -0.0536 -0.0526 9291TIP3 OH284446 8.424 2.363 9.195 -0.2807 0.1814 0.0622 9291TIP3 H184447 8.447 2.417 9.118 -0.3834 -1.8104 -1.4391 9291TIP3 H284448 8.371 2.421 9.249 -2.7904 0.8670 -2.8239 9292TIP3 OH284449 6.929 8.068 12.652 0.0721 0.3283 -0.3092 9292TIP3 H184450 6.906 7.978 12.629 -0.7863 0.2441 0.8084 9292TIP3 H284451 6.974 8.060 12.736 -1.3271 1.0501 0.5443 9293TIP3 OH284452 2.869 10.788 1.122 -0.2792 -0.0082 0.1829 9293TIP3 H184453 2.896 10.812 1.210 0.5622 0.7911 -0.2747 9293TIP3 H284454 2.820 10.864 1.090 1.4500 0.7235 -0.8771 9294TIP3 OH284455 5.665 0.934 12.496 0.6053 -0.5125 0.4982 9294TIP3 H184456 5.613 0.948 12.575 0.6284 0.6917 0.3187 9294TIP3 H284457 5.726 0.863 12.519 0.7494 -0.0316 1.6317 9295TIP3 OH284458 4.725 11.060 4.396 -0.1076 0.3628 0.1323 9295TIP3 H184459 4.634 11.087 4.383 0.0494 0.4383 -0.8655 9295TIP3 H284460 4.774 11.141 4.401 0.0722 0.3142 -0.6704 9296TIP3 OH284461 0.213 4.626 13.332 0.6590 -0.0054 0.1380 9296TIP3 H184462 0.221 4.591 13.421 -1.7017 -0.9667 0.0466 9296TIP3 H284463 0.211 4.721 13.343 -0.3214 -0.1331 1.2030 9297TIP3 OH284464 5.669 5.770 10.874 -0.4852 -0.3944 0.5577 9297TIP3 H184465 5.704 5.846 10.828 -0.8972 -0.5370 -0.0071 9297TIP3 H284466 5.693 5.783 10.965 -0.8229 0.5747 0.5136 9298TIP3 OH284467 9.676 2.563 0.529 0.2377 -0.1443 0.4084 9298TIP3 H184468 9.670 2.634 0.592 1.4133 1.6140 -1.3533 9298TIP3 H284469 9.752 2.585 0.475 -0.2860 -1.9485 -1.1747 9299TIP3 OH284470 10.275 7.128 4.691 -0.0006 -0.1393 -0.3999 9299TIP3 H184471 10.195 7.170 4.660 0.4136 0.2219 -1.0147 9299TIP3 H284472 10.317 7.194 4.747 -0.8065 -0.8354 1.0664 9300TIP3 OH284473 4.173 11.565 9.128 0.6619 -0.0719 -0.1235 9300TIP3 H184474 4.116 11.531 9.059 1.9898 1.5155 -2.1059 9300TIP3 H284475 4.248 11.506 9.128 0.4169 -0.4005 0.4127 9301TIP3 OH284476 9.825 4.726 12.838 -0.1380 -0.4789 0.6821 9301TIP3 H184477 9.779 4.753 12.918 1.1678 4.4961 0.1177 9301TIP3 H284478 9.759 4.733 12.769 0.1258 1.5269 0.5769 9302TIP3 OH284479 9.561 9.550 10.450 0.3035 0.2205 -0.4245 9302TIP3 H184480 9.595 9.470 10.490 -1.2300 -0.1278 0.2415 9302TIP3 H284481 9.522 9.521 10.368 -0.0539 0.3120 -0.2887 9303TIP3 OH284482 5.194 0.913 9.451 -0.3636 0.2345 -0.3254 9303TIP3 H184483 5.196 0.982 9.384 0.3568 0.8761 0.3379 9303TIP3 H284484 5.149 0.840 9.408 1.5227 0.0263 -2.1253 9304TIP3 OH284485 3.498 0.932 12.374 -0.0837 -0.8366 0.0604 9304TIP3 H184486 3.537 0.886 12.448 2.0012 -1.4469 -1.3120 9304TIP3 H284487 3.405 0.907 12.376 0.3349 -2.4718 1.2481 9305TIP3 OH284488 4.308 1.512 1.681 -0.3944 0.2393 -0.0085 9305TIP3 H184489 4.280 1.544 1.595 -1.1286 -1.8532 -0.6143 9305TIP3 H284490 4.384 1.566 1.703 1.0612 -0.3968 -2.8918 9306TIP3 OH284491 0.146 4.075 12.614 -0.1965 0.0868 0.0799 9306TIP3 H184492 0.211 4.016 12.653 -0.1950 1.6810 2.7414 9306TIP3 H284493 0.062 4.033 12.631 -0.0995 0.0733 0.5502 9307TIP3 OH284494 6.365 2.371 9.140 -0.1391 0.3850 0.2012 9307TIP3 H184495 6.297 2.335 9.083 -0.7022 -0.0136 1.0973 9307TIP3 H284496 6.379 2.460 9.109 0.2028 -0.1051 -1.1099 9308TIP3 OH284497 2.495 5.418 0.308 -0.1196 0.4147 -0.0367 9308TIP3 H184498 2.438 5.351 0.347 1.3959 -0.3375 1.0015 9308TIP3 H284499 2.547 5.370 0.244 0.6816 0.6672 0.4075 9309TIP3 OH284500 0.529 3.260 10.656 0.0886 0.2583 0.2475 9309TIP3 H184501 0.579 3.329 10.613 1.0460 -1.2253 -1.1317 9309TIP3 H284502 0.576 3.244 10.738 1.4305 -0.5091 -0.6297 9310TIP3 OH284503 3.797 0.594 13.269 0.8485 0.1269 0.8303 9310TIP3 H184504 3.883 0.619 13.234 0.9193 -0.7911 0.3116 9310TIP3 H284505 3.788 0.502 13.245 -0.6444 0.4315 0.1575 9311TIP3 OH284506 2.960 0.193 9.746 -0.5838 -0.1242 0.1177 9311TIP3 H184507 3.017 0.256 9.790 -1.0783 1.3770 -1.3055 9311TIP3 H284508 2.897 0.246 9.698 -0.8642 -1.6935 -1.3665 9312TIP3 OH284509 1.498 9.983 9.276 0.1447 -0.4279 -0.5043 9312TIP3 H184510 1.432 10.046 9.247 -0.9955 -1.3810 -0.0413 9312TIP3 H284511 1.580 10.033 9.276 -0.1052 0.1480 -3.4642 9313TIP3 OH284512 1.212 3.076 10.581 -0.2218 -0.0316 0.3802 9313TIP3 H184513 1.301 3.059 10.612 -0.0690 2.3313 1.5234 9313TIP3 H284514 1.172 3.127 10.652 -1.7331 0.8184 -1.0211 9314TIP3 OH284515 11.274 0.195 2.858 -0.3475 0.8285 -0.5188 9314TIP3 H184516 11.284 0.161 2.947 -0.5181 1.1256 -0.3855 9314TIP3 H284517 11.343 0.260 2.849 2.1786 -1.8242 -1.9153 9315TIP3 OH284518 8.787 10.017 1.348 -0.4580 0.1502 -0.2051 9315TIP3 H184519 8.860 9.962 1.377 -2.5859 -1.3802 2.8236 9315TIP3 H284520 8.718 9.955 1.324 -1.7049 1.5153 -0.3158 9316TIP3 OH284521 9.891 0.883 1.656 0.1399 0.1997 0.2622 9316TIP3 H184522 9.903 0.789 1.643 1.3330 0.4833 -0.9364 9316TIP3 H284523 9.979 0.915 1.676 -0.2640 1.0632 0.6739 9317TIP3 OH284524 5.766 0.455 1.206 -0.0460 -1.2427 -0.1185 9317TIP3 H184525 5.810 0.457 1.121 -0.6985 -1.7961 -0.4764 9317TIP3 H284526 5.718 0.538 1.210 2.0051 0.0086 0.8443 9318TIP3 OH284527 9.435 6.812 3.803 0.0924 0.0497 -0.1860 9318TIP3 H184528 9.429 6.827 3.709 -1.7414 0.1307 -0.0929 9318TIP3 H284529 9.393 6.728 3.817 -2.8866 1.5738 0.8902 9319TIP3 OH284530 4.644 6.230 10.939 0.2179 0.4313 -0.2010 9319TIP3 H184531 4.702 6.301 10.912 -2.6723 2.3395 -2.0404 9319TIP3 H284532 4.699 6.152 10.938 2.9384 2.2133 -0.7446 9320TIP3 OH284533 0.779 4.219 2.367 -0.1626 0.6180 -0.4724 9320TIP3 H184534 0.821 4.166 2.435 -0.6286 -0.4566 -1.0055 9320TIP3 H284535 0.752 4.156 2.300 -1.2832 1.4657 -0.8452 9321TIP3 OH284536 8.594 5.941 12.029 -0.4994 0.0891 0.5502 9321TIP3 H184537 8.558 5.859 12.064 -3.2307 1.2040 0.6056 9321TIP3 H284538 8.525 5.974 11.971 1.0191 1.8006 -0.3740 9322TIP3 OH284539 10.086 6.679 12.928 0.1326 0.1998 0.1690 9322TIP3 H184540 10.008 6.667 12.874 0.3636 -0.9729 0.0662 9322TIP3 H284541 10.057 6.654 13.016 0.1730 0.5868 0.2950 9323TIP3 OH284542 9.468 4.341 0.873 -0.1660 0.2621 0.2368 9323TIP3 H184543 9.448 4.384 0.956 0.4529 0.3938 0.3234 9323TIP3 H284544 9.526 4.269 0.898 1.5431 1.4114 -0.2713 9324TIP3 OH284545 6.448 11.046 8.853 0.0542 -0.5124 0.3062 9324TIP3 H184546 6.353 11.052 8.842 0.0502 -1.0683 0.0091 9324TIP3 H284547 6.477 10.991 8.780 0.7359 0.5348 -0.2307 9325TIP3 OH284548 2.710 11.166 1.891 0.5286 0.8676 -0.5096 9325TIP3 H184549 2.792 11.208 1.862 2.0055 -1.3937 0.1354 9325TIP3 H284550 2.713 11.170 1.986 0.8322 -0.7930 -0.4112 9326TIP3 OH284551 11.142 4.595 12.420 0.0547 0.1867 0.2416 9326TIP3 H184552 11.129 4.506 12.452 0.4676 -0.2754 -0.8001 9326TIP3 H284553 11.234 4.614 12.440 0.0218 0.2980 0.2843 9327TIP3 OH284554 9.934 9.487 9.192 0.2887 -0.4424 0.0491 9327TIP3 H184555 10.010 9.465 9.137 -0.0403 -1.7847 0.0980 9327TIP3 H284556 9.860 9.487 9.131 0.5368 3.3596 -0.5407 9328TIP3 OH284557 6.420 4.206 3.174 0.0618 -0.3278 0.2066 9328TIP3 H184558 6.356 4.136 3.189 -1.5392 1.2800 1.2552 9328TIP3 H284559 6.370 4.277 3.134 1.6411 0.2790 -0.8335 9329TIP3 OH284560 7.490 0.650 9.857 0.1238 0.0189 -0.1708 9329TIP3 H184561 7.552 0.656 9.929 0.3471 -0.4041 -0.3198 9329TIP3 H284562 7.453 0.562 9.865 -1.9404 0.9232 1.1136 9330TIP3 OH284563 7.400 2.361 12.987 0.1700 0.5418 0.2129 9330TIP3 H184564 7.367 2.418 13.057 0.5536 0.5271 0.4049 9330TIP3 H284565 7.484 2.399 12.963 0.4636 0.0056 0.3924 9331TIP3 OH284566 11.136 8.610 4.522 0.6288 0.2721 -0.1279 9331TIP3 H184567 11.113 8.582 4.434 -2.1112 1.8476 -0.0246 9331TIP3 H284568 11.096 8.544 4.579 0.2792 0.5641 -0.0323 9332TIP3 OH284569 7.592 5.906 0.100 -0.4350 0.6850 0.0038 9332TIP3 H184570 7.535 5.832 0.121 -1.0717 0.7613 -1.3925 9332TIP3 H284571 7.533 5.982 0.099 0.1536 1.1852 1.0718 9333TIP3 OH284572 3.240 3.984 12.890 -0.0355 0.2028 0.5014 9333TIP3 H184573 3.218 3.912 12.950 -0.1544 -0.6819 -0.5770 9333TIP3 H284574 3.291 4.044 12.944 -0.8712 -0.1389 1.7296 9334TIP3 OH284575 6.946 9.974 10.027 0.1719 -0.2873 -0.0935 9334TIP3 H184576 6.996 9.989 10.108 -2.5101 -1.5741 1.9897 9334TIP3 H284577 6.972 9.886 9.999 -0.2765 -0.6349 0.5362 9335TIP3 OH284578 6.973 5.844 8.456 0.2091 0.1708 0.2586 9335TIP3 H184579 7.066 5.823 8.452 -0.3208 -2.2036 -0.8918 9335TIP3 H284580 6.928 5.764 8.430 -2.1788 1.3010 0.5928 9336TIP3 OH284581 6.613 10.135 1.330 0.0610 -0.3032 -0.1817 9336TIP3 H184582 6.540 10.091 1.286 -1.2387 -0.7189 2.2123 9336TIP3 H284583 6.596 10.228 1.315 -0.0984 -0.4412 -0.9158 9337TIP3 OH284584 0.611 0.926 3.352 0.0212 0.2154 0.3011 9337TIP3 H184585 0.609 1.008 3.303 0.2212 0.3474 0.5124 9337TIP3 H284586 0.520 0.895 3.350 -0.1153 0.6025 0.4914 9338TIP3 OH284587 7.067 1.157 3.032 0.4137 -0.3129 0.5873 9338TIP3 H184588 7.100 1.069 3.050 1.4917 -0.3235 -1.2005 9338TIP3 H284589 7.045 1.192 3.118 -1.1190 -2.6943 1.2824 9339TIP3 OH284590 7.846 9.156 11.656 0.1635 0.1680 0.0239 9339TIP3 H184591 7.811 9.190 11.738 -1.6245 -0.3395 -0.4691 9339TIP3 H284592 7.893 9.076 11.681 0.1741 0.3541 0.6099 9340TIP3 OH284593 10.409 6.906 8.635 0.3890 -0.3866 -0.3833 9340TIP3 H184594 10.421 6.935 8.726 -0.0743 -2.1584 0.2767 9340TIP3 H284595 10.475 6.838 8.623 0.6866 0.0821 -1.5126 9341TIP3 OH284596 8.919 0.650 9.108 -0.2496 -0.2114 -0.0191 9341TIP3 H184597 8.949 0.741 9.113 0.2543 -0.4313 1.2978 9341TIP3 H284598 8.862 0.648 9.032 -0.0599 1.1527 -0.2194 9342TIP3 OH284599 0.105 0.179 13.256 0.2246 -0.4849 0.8831 9342TIP3 H184600 0.074 0.100 13.300 -0.3770 -0.6569 0.1841 9342TIP3 H284601 0.033 0.242 13.264 -1.2149 -1.4842 -2.3234 9343TIP3 OH284602 4.357 10.167 12.162 0.0360 -0.1229 -0.3602 9343TIP3 H184603 4.315 10.252 12.176 1.7813 0.9021 -0.8598 9343TIP3 H284604 4.370 10.163 12.067 0.5281 -0.6401 -0.2765 9344TIP3 OH284605 1.938 5.180 11.042 -0.7489 0.3291 0.3342 9344TIP3 H184606 1.869 5.246 11.036 -0.3116 0.8464 0.8062 9344TIP3 H284607 1.915 5.115 10.975 -0.3570 1.7509 -1.2646 9345TIP3 OH284608 2.181 3.424 0.575 0.1718 -0.5382 -0.0481 9345TIP3 H184609 2.104 3.368 0.588 -1.0237 0.7958 -1.0161 9345TIP3 H284610 2.254 3.375 0.612 -0.6743 -3.0503 -1.5307 9346TIP3 OH284611 6.777 9.154 0.650 -0.1421 0.0407 0.0988 9346TIP3 H184612 6.776 9.111 0.565 -0.2587 0.5242 -0.1453 9346TIP3 H284613 6.822 9.237 0.635 0.6249 -0.2527 0.6972 9347TIP3 OH284614 2.752 9.954 9.009 -0.3275 0.2514 -0.0684 9347TIP3 H184615 2.725 9.961 8.917 -2.3066 -0.7183 0.3700 9347TIP3 H284616 2.809 9.877 9.012 0.6674 0.9519 -0.6497 9348TIP3 OH284617 9.852 4.488 12.261 -0.0609 -0.2231 0.3062 9348TIP3 H184618 9.930 4.433 12.260 -1.5227 -2.4173 -0.9533 9348TIP3 H284619 9.852 4.531 12.176 0.0239 0.2051 0.5168 9349TIP3 OH284620 0.884 3.644 9.704 -0.6264 -0.5456 0.3224 9349TIP3 H184621 0.824 3.662 9.632 1.2229 -0.3082 -1.2334 9349TIP3 H284622 0.874 3.550 9.721 0.2065 -1.0214 -1.5291 9350TIP3 OH284623 5.744 1.227 13.280 0.2758 -0.3572 -0.0121 9350TIP3 H184624 5.656 1.265 13.292 0.8469 0.7536 0.8222 9350TIP3 H284625 5.791 1.250 13.361 1.9831 0.8994 -1.2968 9351TIP3 OH284626 6.355 4.384 9.225 -0.4297 0.1163 0.2617 9351TIP3 H184627 6.399 4.378 9.141 -0.4236 -0.7429 0.3170 9351TIP3 H284628 6.421 4.419 9.285 0.1655 -1.0677 0.3257 9352TIP3 OH284629 4.784 3.113 12.018 0.1728 -0.4383 0.0105 9352TIP3 H184630 4.749 3.079 12.101 0.6521 -0.6666 0.1268 9352TIP3 H284631 4.873 3.143 12.041 0.8703 -1.8775 -0.7359 9353TIP3 OH284632 5.786 1.860 8.988 0.4007 -0.1472 0.1874 9353TIP3 H184633 5.791 1.949 9.022 0.7745 0.4200 -1.3093 9353TIP3 H284634 5.827 1.864 8.902 -0.6526 -1.5086 -0.4172 9354TIP3 OH284635 4.392 1.222 13.206 -0.6548 0.1567 0.1180 9354TIP3 H184636 4.465 1.251 13.260 -0.0689 0.0537 -0.6023 9354TIP3 H284637 4.420 1.241 13.116 0.7618 -4.5532 -0.7059 9355TIP3 OH284638 3.827 9.627 4.486 -0.2893 0.4803 0.4538 9355TIP3 H184639 3.747 9.575 4.490 0.3600 -0.4870 2.6514 9355TIP3 H284640 3.886 9.578 4.429 0.0537 -0.8634 1.9163 9356TIP3 OH284641 4.693 0.732 13.512 -0.3880 0.1775 0.1967 9356TIP3 H184642 4.698 0.669 13.441 -0.3548 0.1246 0.2459 9356TIP3 H284643 4.736 0.689 13.586 -1.6912 -0.3432 0.6694 9357TIP3 OH284644 1.807 1.511 9.071 0.0324 0.7106 -0.3708 9357TIP3 H184645 1.803 1.566 8.992 1.0068 2.1675 0.5456 9357TIP3 H284646 1.891 1.532 9.110 -0.3281 -0.1832 0.9358 9358TIP3 OH284647 5.037 2.751 3.933 -0.6494 -0.5216 0.6860 9358TIP3 H184648 4.947 2.729 3.960 -0.2052 -1.4068 1.5270 9358TIP3 H284649 5.043 2.721 3.843 -0.5809 -2.4380 1.2849 9359TIP3 OH284650 3.860 3.422 11.583 0.1910 0.3152 0.9876 9359TIP3 H184651 3.771 3.411 11.617 0.0409 1.6994 1.1066 9359TIP3 H284652 3.870 3.517 11.572 1.0155 0.0604 -0.7537 9360TIP3 OH284653 3.345 5.758 10.841 -0.0646 0.0840 0.3824 9360TIP3 H184654 3.250 5.762 10.847 -0.2774 -3.2889 1.1485 9360TIP3 H284655 3.366 5.813 10.765 -2.8090 -0.7173 -1.0961 9361TIP3 OH284656 10.936 2.455 13.359 0.3082 0.2881 0.0153 9361TIP3 H184657 10.951 2.411 13.443 -1.1401 -0.0735 0.1038 9361TIP3 H284658 10.937 2.385 13.294 2.5971 0.6962 -0.4670 9362TIP3 OH284659 5.873 3.199 0.710 -0.0409 -0.0298 -0.3004 9362TIP3 H184660 5.862 3.171 0.619 1.9569 -0.1959 -0.5220 9362TIP3 H284661 5.967 3.194 0.726 -0.3285 0.1515 1.7390 9363TIP3 OH284662 3.146 6.998 9.882 0.1925 -0.2760 0.4325 9363TIP3 H184663 3.110 6.986 9.969 0.3073 1.8643 0.8432 9363TIP3 H284664 3.228 7.047 9.896 -0.6721 1.6880 -0.9222 9364TIP3 OH284665 11.438 3.059 0.874 -0.1552 -0.0504 -0.9328 9364TIP3 H184666 11.379 2.986 0.855 -0.7222 0.7140 -2.2465 9364TIP3 H284667 11.526 3.021 0.868 -0.4717 -1.0099 0.2070 9365TIP3 OH284668 2.386 4.312 0.291 -0.3796 0.2811 -0.1450 9365TIP3 H184669 2.476 4.324 0.319 0.5159 -0.3317 -2.5259 9365TIP3 H284670 2.353 4.240 0.344 1.5206 -1.4597 -1.2112 9366TIP3 OH284671 5.400 4.823 13.566 0.0794 0.4750 -0.2784 9366TIP3 H184672 5.372 4.888 13.501 0.2621 0.8826 0.0447 9366TIP3 H284673 5.402 4.741 13.518 -0.2395 0.6938 -0.6752 9367TIP3 OH284674 2.077 2.198 11.457 -0.3025 0.1092 0.5207 9367TIP3 H184675 2.132 2.222 11.383 -1.2400 1.8470 0.3317 9367TIP3 H284676 1.991 2.182 11.419 -0.5684 0.0663 1.1254 9368TIP3 OH284677 9.191 6.102 9.278 -0.1138 0.2294 0.1143 9368TIP3 H184678 9.227 6.015 9.258 -2.0190 -0.3392 -1.1898 9368TIP3 H284679 9.129 6.086 9.348 -0.1572 0.6177 0.1640 9369TIP3 OH284680 3.486 11.431 12.152 0.1400 0.1021 0.0710 9369TIP3 H184681 3.528 11.369 12.211 1.8094 2.3626 1.4508 9369TIP3 H284682 3.549 11.502 12.143 -1.9242 1.9559 -0.8393 9370TIP3 OH284683 0.663 7.741 9.513 0.0995 -0.6214 0.9752 9370TIP3 H184684 0.718 7.667 9.540 1.3702 0.7622 2.4403 9370TIP3 H284685 0.687 7.811 9.574 1.0647 1.8952 -2.0113 9371TIP3 OH284686 2.105 11.253 11.841 -0.5082 0.3243 0.3175 9371TIP3 H184687 2.060 11.171 11.821 0.0878 -0.2529 1.2522 9371TIP3 H284688 2.193 11.226 11.869 0.0143 1.3477 -0.2636 9372TIP3 OH284689 5.749 1.410 0.342 0.0628 -0.2767 -0.4083 9372TIP3 H184690 5.788 1.396 0.429 2.0559 -1.2326 -1.4000 9372TIP3 H284691 5.656 1.422 0.360 0.7263 2.2766 2.1261 9373TIP3 OH284692 2.903 0.029 0.879 0.3465 0.4647 0.0647 9373TIP3 H184693 2.885 0.083 0.956 -0.7830 0.2316 -0.0154 9373TIP3 H284694 2.874 -0.059 0.903 0.4240 0.2898 -0.4575 9374TIP3 OH284695 6.307 0.406 8.834 -0.0237 -0.5342 0.0432 9374TIP3 H184696 6.341 0.317 8.830 -3.1825 -1.8658 -0.7578 9374TIP3 H284697 6.270 0.422 8.747 -0.6168 1.0833 0.5422 9375TIP3 OH284698 0.781 0.810 0.614 0.2925 0.3119 0.6192 9375TIP3 H184699 0.856 0.861 0.583 0.4548 -0.7370 -0.8131 9375TIP3 H284700 0.774 0.833 0.707 1.2364 1.8204 0.3566 9376TIP3 OH284701 3.401 4.404 8.711 0.3789 -0.7235 -0.0069 9376TIP3 H184702 3.360 4.318 8.707 -0.5686 -0.3290 0.8911 9376TIP3 H284703 3.331 4.463 8.739 1.3162 0.1312 0.5931 9377TIP3 OH284704 10.781 10.814 0.304 -0.4193 -0.1242 -0.3463 9377TIP3 H184705 10.705 10.823 0.247 0.2977 -0.4249 -1.3669 9377TIP3 H284706 10.779 10.893 0.359 -1.7716 -0.4003 0.0364 9378TIP3 OH284707 0.562 9.444 9.857 0.7393 -0.4532 -0.1569 9378TIP3 H184708 0.551 9.401 9.942 -1.4626 0.7063 0.2156 9378TIP3 H284709 0.508 9.392 9.797 0.5283 0.0031 -0.3656 9379TIP3 OH284710 1.609 11.111 9.171 0.7038 0.4369 0.0031 9379TIP3 H184711 1.628 11.088 9.079 -0.7905 1.6703 -0.6577 9379TIP3 H284712 1.663 11.050 9.222 1.1743 -0.6461 -1.6856 9380TIP3 OH284713 9.466 0.579 9.964 0.0643 0.3715 0.4103 9380TIP3 H184714 9.522 0.573 9.887 1.4525 -1.4036 1.5006 9380TIP3 H284715 9.463 0.673 9.984 -0.1442 0.8451 -1.6194 9381TIP3 OH284716 1.246 5.287 1.073 0.4193 0.2291 -0.4599 9381TIP3 H184717 1.318 5.349 1.062 -0.3939 1.3937 0.5116 9381TIP3 H284718 1.174 5.326 1.024 0.4988 -1.0888 -1.6914 9382TIP3 OH284719 6.816 10.285 0.126 -0.4972 -0.8069 0.1903 9382TIP3 H184720 6.911 10.283 0.110 -0.3921 0.8015 0.3534 9382TIP3 H284721 6.808 10.276 0.221 -0.4614 -0.5239 0.2236 9383TIP3 OH284722 0.664 7.654 10.777 0.0650 -0.7908 -0.0842 9383TIP3 H184723 0.718 7.733 10.783 1.7060 -1.7883 -0.9984 9383TIP3 H284724 0.676 7.611 10.861 -0.3155 -0.4091 0.1730 9384TIP3 OH284725 4.179 2.470 2.630 -0.8000 -0.6515 0.9172 9384TIP3 H184726 4.178 2.558 2.670 0.4810 0.1023 -0.6063 9384TIP3 H284727 4.270 2.455 2.607 -1.5164 -0.6497 -2.4703 9385TIP3 OH284728 8.257 9.207 11.876 0.4861 -0.1766 -0.7235 9385TIP3 H184729 8.215 9.224 11.961 -0.5658 -1.3041 -0.9879 9385TIP3 H284730 8.188 9.169 11.822 1.5157 -0.8521 -1.6156 9386TIP3 OH284731 9.233 2.112 10.830 0.2039 0.3582 -0.2125 9386TIP3 H184732 9.229 2.068 10.915 0.1558 0.4255 -0.1800 9386TIP3 H284733 9.306 2.173 10.839 0.2927 0.2611 -0.2693 9387TIP3 OH284734 8.622 2.761 10.580 -0.0669 -0.0593 -0.1810 9387TIP3 H184735 8.594 2.797 10.496 -1.8886 0.7090 0.6995 9387TIP3 H284736 8.717 2.757 10.573 0.2294 3.9200 -0.7907 9388TIP3 OH284737 2.664 3.756 9.983 -0.4652 -0.2474 0.1604 9388TIP3 H184738 2.644 3.811 9.908 -0.6384 -0.3105 0.1616 9388TIP3 H284739 2.579 3.728 10.017 -0.4081 0.1537 0.6574 9389TIP3 OH284740 3.299 5.993 12.472 0.1521 0.0624 -0.3220 9389TIP3 H184741 3.314 6.016 12.380 0.8581 0.2088 -0.1802 9389TIP3 H284742 3.340 6.064 12.521 2.1305 -1.2959 0.1282 9390TIP3 OH284743 6.107 11.559 9.277 0.2691 -0.1181 -0.5716 9390TIP3 H184744 6.066 11.645 9.285 0.9389 0.4685 -2.8601 9390TIP3 H284745 6.201 11.576 9.283 0.3978 -0.7059 -0.8291 9391TIP3 OH284746 5.239 11.272 9.895 0.0048 -0.3849 -0.1216 9391TIP3 H184747 5.330 11.259 9.869 0.5150 -0.0425 1.3764 9391TIP3 H284748 5.243 11.282 9.990 -1.4571 0.8265 -0.1546 9392TIP3 OH284749 5.962 1.446 10.010 -0.5184 -0.0799 0.7017 9392TIP3 H184750 5.965 1.520 10.070 0.8810 1.1098 -0.7343 9392TIP3 H284751 5.982 1.370 10.066 1.8331 1.0962 1.6397 9393TIP3 OH284752 10.671 10.971 0.493 -0.1146 0.2191 0.8762 9393TIP3 H184753 10.640 11.024 0.420 1.4931 0.8336 0.5999 9393TIP3 H284754 10.696 11.034 0.560 -0.6554 -0.3077 1.5968 9394TIP3 OH284755 8.021 7.044 4.115 -0.2232 0.1426 -0.3811 9394TIP3 H184756 8.016 6.968 4.057 0.5210 -0.2345 0.0337 9394TIP3 H284757 8.033 7.006 4.202 -0.3439 0.7289 -0.1085 9395TIP3 OH284758 7.928 8.562 11.605 -1.0474 0.1957 -0.1671 9395TIP3 H184759 7.918 8.589 11.514 -0.8260 0.9523 0.0297 9395TIP3 H284760 7.973 8.477 11.599 0.2566 0.8888 -0.7306 9396TIP3 OH284761 2.985 0.091 10.172 0.7847 0.1196 -0.1662 9396TIP3 H184762 3.014 0.180 10.152 2.5964 -0.6903 -1.4058 9396TIP3 H284763 3.065 0.043 10.192 -0.0922 -1.3735 -0.0727 9397TIP3 OH284764 0.512 1.965 10.697 -0.1245 0.4454 -0.3095 9397TIP3 H184765 0.537 1.880 10.659 2.8566 1.0995 -0.0338 9397TIP3 H284766 0.562 1.971 10.778 -2.1267 1.4978 0.9315 9398TIP3 OH284767 4.470 7.523 10.843 -0.2262 -0.4529 -0.3055 9398TIP3 H184768 4.538 7.468 10.880 -1.2879 -1.5664 0.0723 9398TIP3 H284769 4.428 7.467 10.777 -0.5366 0.3381 -0.7939 9399TIP3 OH284770 10.312 10.963 9.211 -0.1530 -0.0479 0.1738 9399TIP3 H184771 10.341 11.054 9.215 -0.0527 0.0337 -1.8403 9399TIP3 H284772 10.298 10.945 9.118 -1.2108 -1.7788 0.6138 9400TIP3 OH284773 5.874 8.887 9.344 -0.1688 0.2756 0.2723 9400TIP3 H184774 5.928 8.939 9.286 0.6717 -0.4864 0.3480 9400TIP3 H284775 5.788 8.928 9.341 -0.3160 -0.1125 -1.9835 9401TIP3 OH284776 2.697 6.685 3.716 -0.0193 0.1247 -0.0905 9401TIP3 H184777 2.691 6.624 3.789 0.1876 1.4946 1.1165 9401TIP3 H284778 2.767 6.651 3.661 1.1144 0.0625 1.3494 9402TIP3 OH284779 8.784 9.326 1.686 -0.3788 0.1715 0.0937 9402TIP3 H184780 8.777 9.247 1.632 -0.9066 1.2410 -1.4563 9402TIP3 H284781 8.698 9.337 1.725 -0.6226 0.5530 -0.5391 9403TIP3 OH284782 5.292 2.755 11.349 -0.7454 0.8830 -0.1744 9403TIP3 H184783 5.212 2.805 11.332 -2.0075 -0.8024 0.4053 9403TIP3 H284784 5.288 2.736 11.443 0.8104 1.5090 0.0327 9404TIP3 OH284785 5.846 7.896 11.285 0.4509 0.2060 0.4504 9404TIP3 H184786 5.751 7.883 11.285 0.6336 -1.5529 -1.4557 9404TIP3 H284787 5.857 7.991 11.298 -1.4514 0.2489 2.4564 9405TIP3 OH284788 10.436 0.234 11.241 0.3860 -0.2518 0.5889 9405TIP3 H184789 10.482 0.150 11.238 -0.3925 -0.7412 1.6668 9405TIP3 H284790 10.344 0.211 11.250 0.1750 0.7271 1.0731 9406TIP3 OH284791 8.475 3.663 3.021 0.2621 0.1530 0.1252 9406TIP3 H184792 8.424 3.603 3.076 -1.5696 1.0794 -0.4523 9406TIP3 H284793 8.497 3.612 2.943 1.1500 -0.5693 0.8285 9407TIP3 OH284794 1.580 5.813 0.224 0.7655 0.5603 0.2207 9407TIP3 H184795 1.577 5.904 0.253 1.6034 0.5974 0.2010 9407TIP3 H284796 1.569 5.762 0.305 -4.1572 0.5849 -0.1422 9408TIP3 OH284797 3.006 2.244 9.483 -0.0934 0.3171 0.1906 9408TIP3 H184798 3.050 2.329 9.489 -1.8839 1.3088 0.0114 9408TIP3 H284799 2.936 2.259 9.419 -0.1154 -1.4606 -0.2372 9409TIP3 OH284800 0.235 3.003 2.721 -0.0135 0.1384 0.1468 9409TIP3 H184801 0.330 3.013 2.714 0.2006 -1.6003 0.2442 9409TIP3 H284802 0.202 3.093 2.731 1.5962 0.7716 0.0051 9410TIP3 OH284803 5.399 1.453 9.993 0.1999 -0.4193 0.4460 9410TIP3 H184804 5.347 1.526 10.025 1.1833 0.3327 0.3641 9410TIP3 H284805 5.454 1.490 9.925 0.8496 -1.1896 0.5312 9411TIP3 OH284806 9.129 3.465 10.217 -0.4077 0.6033 -0.5264 9411TIP3 H184807 9.176 3.475 10.300 -1.3795 0.3263 0.0856 9411TIP3 H284808 9.120 3.554 10.183 0.0869 0.7094 -0.3821 9412TIP3 OH284809 7.219 0.047 1.782 -0.6429 -0.6651 -0.2004 9412TIP3 H184810 7.305 0.072 1.816 -0.3540 -0.8699 -0.7694 9412TIP3 H284811 7.214 -0.047 1.797 -0.6162 -0.7149 -0.4927 9413TIP3 OH284812 6.066 6.907 1.314 0.1459 0.0930 0.2778 9413TIP3 H184813 6.119 6.828 1.327 0.4279 0.2065 -0.1644 9413TIP3 H284814 6.130 6.978 1.317 -0.0862 0.2927 0.5133 9414TIP3 OH284815 9.198 2.037 12.163 0.1999 -0.1238 0.6038 9414TIP3 H184816 9.197 2.122 12.206 0.6651 0.3825 -0.3605 9414TIP3 H284817 9.108 2.024 12.133 -0.3267 -0.8207 2.3015 9415TIP3 OH284818 7.485 7.563 9.344 -0.0864 0.2485 -0.0520 9415TIP3 H184819 7.414 7.626 9.339 -0.4123 -0.0286 0.8558 9415TIP3 H284820 7.452 7.484 9.300 0.1142 0.5193 -0.6940 9416TIP3 OH284821 7.678 10.270 8.516 -0.0801 -0.1319 0.3266 9416TIP3 H184822 7.624 10.199 8.550 -0.0750 0.0761 0.7852 9416TIP3 H284823 7.650 10.347 8.566 -0.3378 0.2629 -0.4146 9417TIP3 OH284824 8.627 6.940 8.412 -0.5264 0.0664 -0.0759 9417TIP3 H184825 8.590 6.853 8.428 -0.1186 -0.0730 0.1307 9417TIP3 H284826 8.689 6.953 8.483 0.7757 -0.2592 -1.0975 9418TIP3 OH284827 4.182 0.411 9.662 0.3880 -0.0038 0.1601 9418TIP3 H184828 4.100 0.392 9.708 0.6764 0.2598 0.7935 9418TIP3 H284829 4.219 0.486 9.708 1.3495 -0.5773 0.3417 9419TIP3 OH284830 5.556 10.075 10.469 0.2461 -0.8532 -0.5762 9419TIP3 H184831 5.581 9.986 10.495 0.5101 -0.1137 1.9520 9419TIP3 H284832 5.630 10.130 10.495 -0.5993 0.3213 -0.5615 9420TIP3 OH284833 5.118 8.177 9.185 0.2532 -0.1395 0.1786 9420TIP3 H184834 5.148 8.267 9.179 -1.5438 0.3788 -1.9718 9420TIP3 H284835 5.083 8.169 9.274 1.2589 0.9767 0.6960 9421TIP3 OH284836 10.067 8.541 0.365 0.1533 0.5332 -0.5367 9421TIP3 H184837 10.139 8.562 0.306 -1.0233 1.0487 -1.8561 9421TIP3 H284838 9.999 8.504 0.309 -0.8472 0.6113 0.5642 9422TIP3 OH284839 7.823 0.132 11.546 0.3110 -0.2630 0.4408 9422TIP3 H184840 7.850 0.075 11.618 -0.4880 -0.6943 0.4114 9422TIP3 H284841 7.774 0.202 11.588 0.9163 0.1703 0.4334 9423TIP3 OH284842 2.176 2.337 10.366 0.1356 0.2006 -0.0386 9423TIP3 H184843 2.235 2.382 10.426 -1.9288 1.7295 0.9800 9423TIP3 H284844 2.166 2.397 10.292 -0.9831 0.4737 0.3202 9424TIP3 OH284845 4.300 0.882 12.492 -0.0070 -0.2773 -0.4786 9424TIP3 H184846 4.369 0.934 12.534 0.1364 0.2754 -1.3703 9424TIP3 H284847 4.340 0.852 12.410 -0.7533 -0.1387 -0.8965 9425TIP3 OH284848 6.517 2.036 2.647 -0.1912 -0.0195 0.7419 9425TIP3 H184849 6.551 2.042 2.558 -1.3713 -1.0376 0.1997 9425TIP3 H284850 6.551 2.114 2.691 0.8775 0.2033 -0.4225 9426TIP3 OH284851 3.587 1.194 11.253 -0.1968 0.5078 0.2133 9426TIP3 H184852 3.561 1.192 11.161 0.4402 1.3990 -0.0062 9426TIP3 H284853 3.514 1.238 11.297 -2.2225 -3.1065 0.8002 9427TIP3 OH284854 6.214 0.457 2.912 0.1860 0.1801 -0.2077 9427TIP3 H184855 6.128 0.488 2.885 -0.3388 -1.1025 -0.0396 9427TIP3 H284856 6.229 0.497 2.998 -1.4294 -1.7240 1.0097 9428TIP3 OH284857 7.522 4.058 12.097 0.3161 -0.2354 0.3883 9428TIP3 H184858 7.616 4.056 12.115 0.2922 2.5033 1.4075 9428TIP3 H284859 7.481 4.067 12.183 -0.7654 0.1185 -0.1412 9429TIP3 OH284860 7.421 9.506 0.682 0.2562 0.4202 0.2059 9429TIP3 H184861 7.399 9.428 0.631 0.5209 0.1847 0.4455 9429TIP3 H284862 7.436 9.473 0.770 0.5253 0.7204 0.2758 9430TIP3 OH284863 7.348 3.225 11.313 -0.2807 0.1803 -0.6630 9430TIP3 H184864 7.404 3.251 11.240 0.3068 1.2114 0.1225 9430TIP3 H284865 7.263 3.206 11.274 -0.2159 1.5741 -1.5083 9431TIP3 OH284866 2.731 4.696 10.114 -0.0735 -0.2044 0.1797 9431TIP3 H184867 2.735 4.789 10.095 1.8795 -0.6421 -1.9782 9431TIP3 H284868 2.682 4.659 10.040 -0.2774 -0.9738 0.6843 9432TIP3 OH284869 8.433 1.000 13.172 -0.1683 0.0722 0.0308 9432TIP3 H184870 8.429 1.086 13.130 -0.5474 0.3504 0.6353 9432TIP3 H284871 8.372 1.006 13.245 0.9932 -0.1843 1.0442 9433TIP3 OH284872 0.949 10.348 10.843 0.4286 -0.5483 -0.3557 9433TIP3 H184873 0.961 10.256 10.819 -1.3658 -1.1971 0.9798 9433TIP3 H284874 0.916 10.345 10.933 2.3971 1.5422 0.5417 9434TIP3 OH284875 9.071 8.859 1.235 -0.5436 -0.1649 -0.4684 9434TIP3 H184876 9.064 8.904 1.151 -0.8350 0.0074 -0.3542 9434TIP3 H284877 8.982 8.831 1.256 -0.4985 -0.0849 -0.1549 9435TIP3 OH284878 2.082 0.416 9.594 0.8120 0.1056 -1.1835 9435TIP3 H184879 2.060 0.468 9.672 0.9269 -1.3917 -0.0964 9435TIP3 H284880 2.176 0.432 9.581 1.4466 -1.6673 0.6729 9436TIP3 OH284881 2.525 4.032 8.503 0.0905 0.1203 -0.0024 9436TIP3 H184882 2.492 3.960 8.449 -1.1806 0.8856 -0.2959 9436TIP3 H284883 2.447 4.084 8.525 0.8385 0.8655 1.0200 9437TIP3 OH284884 1.319 4.842 9.026 -0.2718 -0.2182 0.4436 9437TIP3 H184885 1.264 4.765 9.015 -1.7596 0.8164 0.2804 9437TIP3 H284886 1.275 4.910 8.975 0.1013 1.1551 1.8669 9438TIP3 OH284887 8.949 1.710 13.249 0.0324 0.3053 -0.5341 9438TIP3 H184888 8.888 1.693 13.177 2.6177 0.2561 -2.8678 9438TIP3 H284889 8.980 1.623 13.275 -1.6586 0.2273 1.4938 9439TIP3 OH284890 2.716 0.828 8.820 -0.3444 -0.0474 0.2876 9439TIP3 H184891 2.750 0.917 8.810 0.6458 -0.2094 1.7725 9439TIP3 H284892 2.751 0.780 8.746 -0.2971 0.6352 -0.1390 9440TIP3 OH284893 5.522 2.420 0.707 -0.4595 0.0909 0.2597 9440TIP3 H184894 5.562 2.404 0.622 0.0662 -1.1847 0.7312 9440TIP3 H284895 5.428 2.408 0.693 -0.4078 0.2373 -0.2080 9441TIP3 OH284896 2.989 0.935 0.632 0.2118 -0.2016 -0.1808 9441TIP3 H184897 3.042 0.917 0.554 -0.3880 1.4887 -1.0437 9441TIP3 H284898 3.020 0.873 0.698 1.1064 -1.3192 -1.6017 9442TIP3 OH284899 5.931 10.107 11.892 -0.0062 0.1159 0.2458 9442TIP3 H184900 5.908 10.054 11.969 -1.6891 -0.7698 -0.8057 9442TIP3 H284901 5.998 10.168 11.924 -1.1234 0.2307 2.5799 9443TIP3 OH284902 9.254 9.354 12.798 -0.2779 -0.6077 0.8253 9443TIP3 H184903 9.209 9.436 12.778 0.4895 -0.6261 -1.1829 9443TIP3 H284904 9.265 9.355 12.893 -2.3486 0.4945 1.1133 9444TIP3 OH284905 9.413 8.776 3.451 0.2672 0.3246 0.2919 9444TIP3 H184906 9.390 8.741 3.537 0.7343 -0.9843 -0.0786 9444TIP3 H284907 9.508 8.760 3.444 -0.0792 -1.4514 -1.2288 9445TIP3 OH284908 9.731 3.243 9.083 0.4159 -0.4341 0.3165 9445TIP3 H184909 9.765 3.194 9.008 1.4370 1.1498 -0.3093 9445TIP3 H284910 9.667 3.303 9.045 1.1417 0.5723 0.6305 9446TIP3 OH284911 8.221 4.843 12.913 -0.4956 -0.0813 -0.1102 9446TIP3 H184912 8.215 4.810 12.824 -0.3751 -1.9837 0.5456 9446TIP3 H284913 8.268 4.775 12.961 0.4957 1.4404 1.1638 9447TIP3 OH284914 8.431 6.744 11.691 -0.4943 0.0751 0.1461 9447TIP3 H184915 8.396 6.778 11.609 -0.7275 -1.9219 -0.6480 9447TIP3 H284916 8.361 6.759 11.755 -2.1558 -2.1673 -1.0105 9448TIP3 OH284917 8.062 7.300 9.055 -0.1234 -0.1437 -0.1253 9448TIP3 H184918 8.111 7.358 8.996 -0.9218 0.5120 -0.1649 9448TIP3 H284919 7.970 7.314 9.031 -0.4490 0.0153 1.1558 9449TIP3 OH284920 5.913 1.262 4.200 0.8018 0.6503 -0.0983 9449TIP3 H184921 5.842 1.284 4.139 -0.2673 -2.1663 0.0023 9449TIP3 H284922 5.872 1.263 4.286 1.4808 1.2140 0.2342 9450TIP3 OH284923 8.699 2.172 2.452 0.1824 0.0540 0.0265 9450TIP3 H184924 8.673 2.264 2.452 0.1828 0.0543 -0.0512 9450TIP3 H284925 8.794 2.173 2.440 0.3588 0.0864 1.2368 9451TIP3 OH284926 3.643 5.857 12.422 -0.3011 0.3271 -0.4363 9451TIP3 H184927 3.642 5.953 12.425 -0.9641 0.3196 -0.1115 9451TIP3 H284928 3.643 5.836 12.329 -1.3733 0.6536 -0.5214 9452TIP3 OH284929 4.653 3.119 12.742 0.3920 0.0850 0.4352 9452TIP3 H184930 4.697 3.085 12.819 -0.0074 0.4683 0.8350 9452TIP3 H284931 4.724 3.150 12.686 1.0498 -3.7195 -1.1647 9453TIP3 OH284932 7.729 10.071 1.583 0.0239 -0.2009 -0.4566 9453TIP3 H184933 7.643 10.108 1.562 -0.3641 0.4111 1.8763 9453TIP3 H284934 7.791 10.127 1.536 -0.7157 1.5277 0.5237 9454TIP3 OH284935 4.566 1.554 10.519 -0.7916 0.2199 0.1769 9454TIP3 H184936 4.535 1.476 10.564 0.4980 -0.6022 -0.3310 9454TIP3 H284937 4.504 1.623 10.546 -0.5549 -0.4102 2.5394 9455TIP3 OH284938 11.276 11.624 9.551 0.2893 -0.3006 0.1539 9455TIP3 H184939 11.221 11.557 9.592 0.3949 -0.5576 -0.1239 9455TIP3 H284940 11.257 11.618 9.458 0.8734 -0.4822 0.0381 9456TIP3 OH284941 8.487 8.688 0.125 0.1190 -0.0564 -0.2492 9456TIP3 H184942 8.454 8.602 0.152 0.9466 -0.5500 -0.7588 9456TIP3 H284943 8.481 8.686 0.029 -0.4853 0.7224 -0.2378 9457TIP3 OH284944 6.823 2.104 13.464 0.3966 -0.4276 -0.1141 9457TIP3 H184945 6.868 2.188 13.453 -1.2187 0.4488 -0.3786 9457TIP3 H284946 6.774 2.093 13.383 -0.3285 -1.0556 0.4024 9458TIP3 OH284947 10.481 9.711 9.771 0.0678 -0.1569 -0.2258 9458TIP3 H184948 10.550 9.777 9.783 -0.7815 0.4769 1.6923 9458TIP3 H284949 10.425 9.748 9.703 -0.2666 1.0392 0.6555 9459TIP3 OH284950 6.974 8.809 9.821 -0.2140 0.0242 0.3932 9459TIP3 H184951 6.938 8.832 9.907 -2.0946 -1.2656 0.0103 9459TIP3 H284952 6.937 8.875 9.762 1.9890 1.6083 0.6802 9460TIP3 OH284953 4.414 7.673 11.539 -0.2533 -0.0043 0.6285 9460TIP3 H184954 4.418 7.578 11.551 -0.7358 -0.1651 -0.4299 9460TIP3 H284955 4.482 7.692 11.474 -1.8487 0.0182 -1.1130 9461TIP3 OH284956 0.347 9.862 10.645 -0.2569 0.1845 0.2265 9461TIP3 H184957 0.308 9.942 10.611 0.0467 -0.1874 -1.0481 9461TIP3 H284958 0.439 9.883 10.658 -0.4171 0.3971 1.0886 9462TIP3 OH284959 4.325 2.030 9.323 -0.6573 -0.0538 -0.2060 9462TIP3 H184960 4.297 1.951 9.369 -0.0416 -0.4935 -0.5761 9462TIP3 H284961 4.255 2.094 9.341 -0.4502 -0.2133 1.3120 9463TIP3 OH284962 4.529 8.802 1.350 -0.0630 -0.0881 -0.0019 9463TIP3 H184963 4.502 8.754 1.429 -0.0209 -1.4214 -0.7749 9463TIP3 H284964 4.487 8.756 1.278 -2.0394 2.4777 -0.6507 9464TIP3 OH284965 10.328 1.142 9.464 0.1842 0.3252 -0.2486 9464TIP3 H184966 10.393 1.116 9.399 0.6246 1.2654 -0.2022 9464TIP3 H284967 10.375 1.145 9.547 0.2073 1.4037 -0.2791 9465TIP3 OH284968 4.965 6.111 0.180 -0.2229 0.1958 -0.4004 9465TIP3 H184969 5.028 6.105 0.108 -0.8554 -1.0651 -0.8706 9465TIP3 H284970 4.936 6.203 0.178 -0.3936 0.1416 -1.9155 9466TIP3 OH284971 2.429 3.802 8.708 -0.2142 0.2804 -0.7201 9466TIP3 H184972 2.514 3.774 8.743 -1.3247 -0.5203 1.4810 9466TIP3 H284973 2.446 3.889 8.670 0.9079 1.8426 2.9468 9467TIP3 OH284974 7.145 8.762 2.848 -0.9258 0.9633 0.2770 9467TIP3 H184975 7.145 8.815 2.768 2.1724 1.3009 0.3902 9467TIP3 H284976 7.177 8.676 2.820 0.5892 1.2039 1.1790 9468TIP3 OH284977 10.404 8.119 4.411 -0.3027 0.1461 -0.0598 9468TIP3 H184978 10.352 8.039 4.402 -1.5031 0.8688 0.1699 9468TIP3 H284979 10.399 8.161 4.326 0.6312 -0.1825 -0.2890 9469TIP3 OH284980 5.453 10.177 0.044 0.5174 0.3812 0.5221 9469TIP3 H184981 5.519 10.129 -0.007 0.0329 1.2912 -1.0326 9469TIP3 H284982 5.431 10.119 0.116 1.1534 -1.0208 -0.3722 9470TIP3 OH284983 6.415 0.542 0.193 0.6327 -0.1191 0.2433 9470TIP3 H184984 6.382 0.509 0.110 -0.1209 -0.4516 0.6671 9470TIP3 H284985 6.500 0.500 0.204 0.2400 -0.9458 0.1695 9471TIP3 OH284986 9.958 2.556 0.845 -0.1559 -0.0975 0.7992 9471TIP3 H184987 9.975 2.581 0.754 -1.5338 -1.2648 0.1824 9471TIP3 H284988 10.012 2.477 0.859 -2.0806 -1.6317 0.0156 9472TIP3 OH284989 7.210 3.143 9.454 0.6753 -0.1537 -0.3353 9472TIP3 H184990 7.159 3.184 9.385 -0.3007 0.0107 0.4637 9472TIP3 H284991 7.155 3.072 9.487 0.6920 0.3880 0.9287 9473TIP3 OH284992 0.298 3.419 10.677 -0.1687 -0.0017 -0.3293 9473TIP3 H184993 0.221 3.374 10.711 1.0125 0.9809 4.4401 9473TIP3 H284994 0.371 3.359 10.696 0.5227 -0.0574 -2.8614 9474TIP3 OH284995 4.248 11.431 11.909 -0.2246 -0.4313 -0.0284 9474TIP3 H184996 4.193 11.400 11.981 -0.4365 -0.7075 -0.3088 9474TIP3 H284997 4.300 11.355 11.885 -1.4585 -0.8824 -1.3880 9475TIP3 OH284998 2.900 6.315 9.831 -1.0026 -0.6940 -0.2345 9475TIP3 H184999 2.972 6.377 9.839 -1.3057 -0.5695 2.2245 9475TIP3 H285000 2.840 6.355 9.767 0.3168 -0.0488 -1.1054 9476TIP3 OH285001 2.528 9.771 3.535 0.2135 -0.1658 0.1142 9476TIP3 H185002 2.547 9.852 3.583 -0.5393 1.7113 -2.5151 9476TIP3 H285003 2.611 9.722 3.537 1.3833 1.6967 -0.0438 9477TIP3 OH285004 3.128 9.230 8.978 -0.2081 0.2612 0.8334 9477TIP3 H185005 3.201 9.171 8.962 1.1259 1.7607 1.0864 9477TIP3 H285006 3.077 9.188 9.047 -1.0852 -2.0309 -1.0723 9478TIP3 OH285007 9.531 8.301 10.604 -0.1011 0.1376 -0.1628 9478TIP3 H185008 9.522 8.292 10.698 2.8202 1.9761 0.3917 9478TIP3 H285009 9.525 8.212 10.570 -1.9141 -0.4865 1.5999 9479TIP3 OH285010 4.169 6.564 12.619 0.3062 -0.4193 -0.1880 9479TIP3 H185011 4.241 6.577 12.681 0.2469 -0.9211 -0.0106 9479TIP3 H285012 4.198 6.610 12.540 1.0131 -0.9677 -0.2607 9480TIP3 OH285013 3.365 4.234 11.283 -0.4415 0.2388 -0.7733 9480TIP3 H185014 3.456 4.213 11.306 -0.3916 0.8512 -0.4036 9480TIP3 H285015 3.325 4.149 11.266 0.4787 0.0232 -2.0081 9481TIP3 OH285016 8.164 6.869 9.353 -0.2121 0.1861 -0.0251 9481TIP3 H185017 8.155 6.957 9.317 1.8728 0.2006 -0.6560 9481TIP3 H285018 8.258 6.853 9.352 -0.4409 -1.5187 1.4030 9482TIP3 OH285019 11.611 9.979 9.019 0.5122 0.3107 -0.5845 9482TIP3 H185020 11.668 10.043 9.061 -0.0108 0.5793 -0.2898 9482TIP3 H285021 11.581 10.022 8.939 0.6954 0.1761 -0.7294 9483TIP3 OH285022 7.592 5.218 9.083 0.1776 0.3415 0.9213 9483TIP3 H185023 7.545 5.293 9.045 0.7125 1.1409 1.8095 9483TIP3 H285024 7.554 5.142 9.039 -1.3513 1.0247 0.9884 9484TIP3 OH285025 6.794 4.644 9.435 0.1519 0.5132 0.2301 9484TIP3 H185026 6.839 4.688 9.507 -0.9475 0.3453 1.0665 9484TIP3 H285027 6.863 4.618 9.375 1.1981 0.0271 1.5898 9485TIP3 OH285028 11.257 3.156 9.617 -0.3469 0.0521 -0.2383 9485TIP3 H185029 11.198 3.184 9.688 -0.1585 -1.0173 0.3727 9485TIP3 H285030 11.268 3.062 9.632 1.0456 0.1216 -0.7017 9486TIP3 OH285031 8.493 11.130 8.689 -0.3131 0.2288 0.1571 9486TIP3 H185032 8.448 11.071 8.628 -1.5827 1.1245 0.1959 9486TIP3 H285033 8.426 11.192 8.716 0.6640 0.8710 1.1741 9487TIP3 OH285034 10.279 8.868 12.708 -0.2600 0.8101 0.0151 9487TIP3 H185035 10.202 8.918 12.736 -0.4737 0.0578 0.7991 9487TIP3 H285036 10.245 8.782 12.683 0.4517 0.0189 1.6299 9488TIP3 OH285037 3.242 7.527 2.662 -0.1959 -0.7623 -0.1472 9488TIP3 H185038 3.238 7.434 2.685 1.9196 -1.0468 -0.7067 9488TIP3 H285039 3.294 7.530 2.582 -0.9953 0.8557 -0.6498 9489TIP3 OH285040 7.411 8.068 4.083 0.4893 -0.0590 0.0676 9489TIP3 H185041 7.375 8.094 4.168 0.8869 -0.0583 0.2363 9489TIP3 H285042 7.405 7.972 4.083 1.4747 -0.1337 0.5441 9490TIP3 OH285043 9.105 7.441 13.310 -0.0867 -0.2071 0.2153 9490TIP3 H185044 9.114 7.521 13.363 -1.5864 0.7318 -0.8585 9490TIP3 H285045 9.193 7.402 13.310 0.6163 1.2948 1.0141 9491TIP3 OH285046 9.841 1.338 8.570 0.1021 0.1859 -0.5756 9491TIP3 H185047 9.907 1.401 8.542 -0.5497 0.9860 -0.3416 9491TIP3 H285048 9.820 1.289 8.490 2.0528 -1.1349 -0.3524 9492TIP3 OH285049 4.872 4.442 12.083 -0.0564 0.6499 -0.7482 9492TIP3 H185050 4.929 4.384 12.134 1.5947 1.7974 -1.2119 9492TIP3 H285051 4.920 4.459 12.002 -1.5354 0.8497 -1.6388 9493TIP3 OH285052 1.361 5.473 10.382 -0.3940 0.5767 0.0062 9493TIP3 H185053 1.421 5.399 10.368 -0.2131 0.9708 -1.4360 9493TIP3 H285054 1.299 5.441 10.448 0.6498 -0.2771 0.6029 9494TIP3 OH285055 6.869 7.684 9.296 0.5404 -0.4606 0.0226 9494TIP3 H185056 6.922 7.634 9.358 0.3512 -1.1071 -0.3233 9494TIP3 H285057 6.899 7.653 9.210 0.3186 -0.0792 -0.1942 9495TIP3 OH285058 2.758 0.259 1.010 -0.2320 -0.5213 -0.5137 9495TIP3 H185059 2.839 0.298 1.042 -0.4943 -0.4287 0.0461 9495TIP3 H285060 2.689 0.320 1.037 -0.5136 -0.7177 -0.7764 9496TIP3 OH285061 6.948 0.882 13.565 0.1640 0.3907 -0.1510 9496TIP3 H185062 7.006 0.933 13.508 0.2794 -0.6674 -1.0116 9496TIP3 H285063 6.996 0.873 13.647 1.3986 -0.7820 -0.9668 9497TIP3 OH285064 9.968 1.395 10.354 0.0746 0.1418 0.0281 9497TIP3 H185065 9.998 1.385 10.263 0.2393 0.0053 0.0953 9497TIP3 H285066 10.050 1.399 10.404 0.0092 1.5729 0.0350 9498TIP3 OH285067 8.740 1.372 9.886 0.4463 0.1954 0.0044 9498TIP3 H185068 8.648 1.350 9.874 0.4615 1.3574 -2.9875 9498TIP3 H285069 8.780 1.292 9.920 -1.3111 -0.9632 -0.5593 9499TIP3 OH285070 6.728 0.630 9.383 0.5143 -0.2105 0.3925 9499TIP3 H185071 6.663 0.628 9.313 1.8839 2.8577 -1.1629 9499TIP3 H285072 6.785 0.556 9.366 -1.0636 -1.4399 0.2733 9500TIP3 OH285073 4.986 4.637 9.851 0.6626 0.2079 -0.0728 9500TIP3 H185074 4.928 4.564 9.873 0.4113 0.4887 0.2029 9500TIP3 H285075 5.070 4.614 9.892 1.1940 -0.8849 -1.6468 9501TIP3 OH285076 0.534 9.158 11.717 0.2194 -0.0763 0.4833 9501TIP3 H185077 0.605 9.133 11.658 -0.3191 -0.4224 -0.0265 9501TIP3 H285078 0.456 9.114 11.681 0.0030 -0.8520 1.8245 9502TIP3 OH285079 3.648 9.618 2.274 0.0904 0.3043 -0.4285 9502TIP3 H185080 3.735 9.647 2.301 0.4017 -0.6141 -0.4107 9502TIP3 H285081 3.596 9.620 2.354 0.1279 0.7251 -0.4123 9503TIP3 OH285082 4.649 1.358 2.479 -0.2591 0.6832 -0.1806 9503TIP3 H185083 4.594 1.378 2.555 -1.4754 -1.7416 -0.3202 9503TIP3 H285084 4.716 1.299 2.513 -1.0083 -0.6925 -0.9754 9504TIP3 OH285085 3.588 7.670 10.479 0.1692 0.0126 -0.0912 9504TIP3 H185086 3.643 7.744 10.506 -0.0905 -0.0335 0.5887 9504TIP3 H285087 3.527 7.658 10.552 1.5697 -2.2267 0.8392 9505TIP3 OH285088 3.700 1.521 9.292 -0.3315 0.4566 -0.3943 9505TIP3 H185089 3.626 1.486 9.341 0.5346 0.1293 0.7197 9505TIP3 H285090 3.777 1.493 9.341 0.6738 -0.9885 -2.6111 9506TIP3 OH285091 11.395 3.951 11.300 0.3047 0.3152 -0.5228 9506TIP3 H185092 11.467 4.005 11.333 0.1746 -0.5584 1.3811 9506TIP3 H285093 11.334 3.945 11.374 -1.4061 0.4388 -1.8525 9507TIP3 OH285094 9.455 10.126 13.143 0.1153 0.1314 -0.1457 9507TIP3 H185095 9.474 10.213 13.179 2.7518 0.2635 -1.6239 9507TIP3 H285096 9.463 10.137 13.048 -1.3170 -1.3728 -0.4955 9508TIP3 OH285097 3.495 10.293 8.603 0.1838 0.2064 -0.0948 9508TIP3 H185098 3.578 10.332 8.629 0.9952 -1.5213 0.0874 9508TIP3 H285099 3.456 10.261 8.685 1.2635 -2.4640 -0.5112 9509TIP3 OH285100 7.970 4.241 10.603 0.4105 0.1993 0.5821 9509TIP3 H185101 7.905 4.306 10.630 -1.0295 -1.1891 0.5853 9509TIP3 H285102 7.951 4.165 10.658 1.6724 -0.4341 0.1607 9510TIP3 OH285103 3.512 1.834 12.136 0.6931 0.1351 0.3344 9510TIP3 H185104 3.564 1.757 12.161 -0.2643 -0.0111 1.9642 9510TIP3 H285105 3.470 1.863 12.217 -1.7334 0.2808 -0.8884 9511TIP3 OH285106 0.590 8.398 9.630 0.2135 -0.7152 -0.1502 9511TIP3 H185107 0.603 8.473 9.572 -2.3221 -1.1066 -1.3890 9511TIP3 H285108 0.677 8.375 9.661 1.2583 1.5975 -1.1816 9512TIP3 OH285109 2.296 3.985 9.959 -0.1841 -0.2628 0.0021 9512TIP3 H185110 2.354 3.961 10.032 0.0846 -1.0232 -0.4488 9512TIP3 H285111 2.213 4.008 10.001 -0.1380 -1.0131 0.5370 9513TIP3 OH285112 6.992 4.423 1.914 0.4226 -0.0850 0.2906 9513TIP3 H185113 7.087 4.423 1.924 0.5359 0.1640 -0.6693 9513TIP3 H285114 6.977 4.383 1.828 -0.3997 -1.0994 0.8822 9514TIP3 OH285115 0.470 4.821 11.155 0.3744 0.2007 0.5951 9514TIP3 H185116 0.429 4.838 11.240 2.2669 -1.5183 1.9592 9514TIP3 H285117 0.561 4.846 11.168 0.4750 0.9488 -1.3249 9515TIP3 OH285118 5.189 0.548 10.858 0.1781 -0.0184 -0.0021 9515TIP3 H185119 5.118 0.600 10.896 1.1847 1.1899 0.2808 9515TIP3 H285120 5.144 0.485 10.802 -1.2214 -0.4278 1.4771 9516TIP3 OH285121 11.197 2.500 1.004 0.0534 -0.7282 -0.3119 9516TIP3 H185122 11.167 2.458 1.084 0.5485 -1.8637 -0.6997 9516TIP3 H285123 11.292 2.488 1.003 0.0964 -0.4172 -0.8915 9517TIP3 OH285124 3.460 11.286 4.089 -0.4383 0.4906 -0.2630 9517TIP3 H185125 3.364 11.292 4.084 -0.4786 0.3567 0.2789 9517TIP3 H285126 3.482 11.219 4.024 -0.7715 0.0926 0.0224 9518TIP3 OH285127 0.107 0.119 8.906 0.4780 0.6932 -0.2945 9518TIP3 H185128 0.112 0.034 8.863 -2.8483 0.2530 -0.0512 9518TIP3 H285129 0.195 0.134 8.941 1.5165 -1.9684 -1.5324 9519TIP3 OH285130 3.577 2.826 1.532 0.3313 0.2876 0.5638 9519TIP3 H185131 3.541 2.792 1.614 1.6006 -1.0775 0.5964 9519TIP3 H285132 3.623 2.752 1.493 -1.9078 0.2693 -2.4265 9520TIP3 OH285133 3.947 0.020 3.692 0.4183 0.1712 -0.1214 9520TIP3 H185134 3.879 0.075 3.655 0.2759 -0.3780 -0.6760 9520TIP3 H285135 3.914 -0.003 3.779 -0.1762 -0.2073 -0.4372 9521TIP3 OH285136 4.238 7.135 1.116 -0.3512 0.3683 -0.6472 9521TIP3 H185137 4.288 7.156 1.195 0.8434 2.0686 -1.7953 9521TIP3 H285138 4.178 7.209 1.105 0.1766 0.6480 -1.8329 9522TIP3 OH285139 8.014 9.222 12.139 -0.4983 -0.0914 0.0497 9522TIP3 H185140 8.016 9.142 12.086 -0.8063 -0.1420 0.1125 9522TIP3 H285141 8.010 9.190 12.230 -2.8001 -0.0425 0.0312 9523TIP3 OH285142 4.533 10.584 10.381 -0.1770 0.5387 0.2498 9523TIP3 H185143 4.487 10.558 10.461 0.9828 0.9473 1.0775 9523TIP3 H285144 4.516 10.678 10.374 1.7237 1.0274 1.4252 9524TIP3 OH285145 5.963 2.755 2.285 0.3769 -0.1756 0.2302 9524TIP3 H185146 6.032 2.714 2.337 2.4337 -0.6599 -2.6454 9524TIP3 H285147 5.972 2.849 2.303 1.1460 -0.3145 0.6081 9525TIP3 OH285148 9.023 5.531 4.104 -0.1573 0.2591 0.4810 9525TIP3 H185149 8.984 5.460 4.155 -0.3261 -1.2168 -1.5723 9525TIP3 H285150 9.094 5.489 4.055 0.8034 1.8744 0.4154 9526TIP3 OH285151 8.696 1.713 9.033 0.4767 -0.4463 0.5989 9526TIP3 H185152 8.734 1.629 9.060 0.6869 -0.7068 -0.4699 9526TIP3 H285153 8.672 1.700 8.941 0.3717 0.6209 0.4642 9527TIP3 OH285154 4.027 7.416 0.465 0.3144 -0.2602 -0.3730 9527TIP3 H185155 3.948 7.453 0.503 -0.4993 -0.0357 -2.1875 9527TIP3 H285156 4.092 7.485 0.471 -0.0754 0.0962 -0.2300 9528TIP3 OH285157 9.513 3.989 9.345 -0.1630 -0.6069 0.5639 9528TIP3 H185158 9.421 4.003 9.364 -0.0045 -0.4030 1.1944 9528TIP3 H285159 9.525 4.023 9.256 -0.9935 -1.9287 -0.0970 9529TIP3 OH285160 1.121 6.596 11.794 0.0859 0.0385 0.3728 9529TIP3 H185161 1.100 6.641 11.712 0.0798 -1.8291 -0.6869 9529TIP3 H285162 1.094 6.506 11.780 -0.4343 -0.2383 2.6496 9530TIP3 OH285163 6.835 1.827 11.829 -0.1739 0.0936 0.3626 9530TIP3 H185164 6.853 1.742 11.871 2.3834 0.7262 0.6853 9530TIP3 H285165 6.900 1.834 11.760 -2.0772 0.6616 -1.4698 9531TIP3 OH285166 11.040 1.554 10.431 0.2742 0.1901 0.3445 9531TIP3 H185167 10.965 1.607 10.402 0.4134 0.5272 0.5927 9531TIP3 H285168 11.002 1.469 10.452 -0.1952 0.6199 1.3299 9532TIP3 OH285169 9.435 0.326 12.249 -0.2830 -0.2278 -0.4918 9532TIP3 H185170 9.342 0.347 12.252 -0.6367 -1.2780 -2.4391 9532TIP3 H285171 9.439 0.231 12.254 0.8515 -0.1293 1.4931 9533TIP3 OH285172 10.140 6.106 9.810 -0.0975 0.1240 -0.0218 9533TIP3 H185173 10.164 6.181 9.864 -1.5544 0.5110 0.1319 9533TIP3 H285174 10.177 6.125 9.724 0.5344 0.4549 0.3171 9534TIP3 OH285175 6.521 6.278 8.755 0.4210 -0.1980 0.1850 9534TIP3 H185176 6.529 6.327 8.673 -0.3441 -1.5529 -0.7359 9534TIP3 H285177 6.451 6.323 8.803 -1.1634 -1.0675 -1.2083 9535TIP3 OH285178 10.283 0.889 4.206 -0.3045 -0.4754 0.1924 9535TIP3 H185179 10.219 0.960 4.199 -0.1135 -0.2220 0.9444 9535TIP3 H285180 10.357 0.928 4.253 0.2544 -0.8709 -0.3353 9536TIP3 OH285181 8.908 3.897 13.108 0.0680 0.0991 -0.1519 9536TIP3 H185182 8.835 3.896 13.046 0.3319 -0.4275 -0.4645 9536TIP3 H285183 8.867 3.908 13.193 -0.3769 -0.1476 -0.3312 9537TIP3 OH285184 8.851 2.606 12.800 -0.1416 -0.7099 -0.1100 9537TIP3 H185185 8.938 2.577 12.771 0.2756 -0.5503 0.9141 9537TIP3 H285186 8.846 2.698 12.774 0.7355 -0.2088 1.3484 9538TIP3 OH285187 2.137 0.573 3.404 0.8528 0.1998 0.1869 9538TIP3 H185188 2.170 0.525 3.480 1.4564 -0.5687 -0.5470 9538TIP3 H285189 2.202 0.641 3.389 1.5677 -0.6268 -0.5823 9539TIP3 OH285190 11.554 1.566 2.951 -0.7342 -0.4209 0.4545 9539TIP3 H185191 11.527 1.496 3.011 -0.9678 0.4451 1.3806 9539TIP3 H285192 11.624 1.612 2.997 0.1308 -0.6706 -0.5885 9540TIP3 OH285193 8.090 8.495 9.755 0.0148 0.0539 0.2586 9540TIP3 H185194 8.084 8.533 9.843 -0.8975 0.1100 0.1808 9540TIP3 H285195 8.102 8.401 9.770 1.0036 0.2000 0.4429 9541TIP3 OH285196 8.627 9.823 3.596 -0.4132 0.3241 -0.1094 9541TIP3 H185197 8.573 9.866 3.662 1.5735 -0.4072 2.1342 9541TIP3 H285198 8.707 9.799 3.642 0.2739 -2.0745 -2.2933 9542TIP3 OH285199 8.350 0.796 12.957 0.5217 0.4604 0.0530 9542TIP3 H185200 8.374 0.845 13.036 3.0529 -2.2269 1.1490 9542TIP3 H285201 8.411 0.826 12.890 -1.1079 2.1692 -0.7314 9543TIP3 OH285202 7.575 6.909 10.115 0.9661 0.7730 -0.3681 9543TIP3 H185203 7.642 6.841 10.107 -0.5110 -0.6026 -1.7055 9543TIP3 H285204 7.547 6.904 10.207 -0.3665 -1.7634 -0.8083 9544TIP3 OH285205 3.462 10.172 10.391 0.0856 -0.1324 -0.7722 9544TIP3 H185206 3.509 10.205 10.468 -0.1692 1.9224 -1.4504 9544TIP3 H285207 3.516 10.100 10.359 0.0226 -1.2933 1.4943 9545TIP3 OH285208 4.398 1.462 9.543 0.0232 0.1326 0.2564 9545TIP3 H185209 4.345 1.500 9.473 -0.0980 -1.2406 -0.4352 9545TIP3 H285210 4.464 1.410 9.497 -1.0256 -2.0959 1.1330 9546TIP3 OH285211 6.760 0.787 0.706 -0.7156 0.3398 0.3890 9546TIP3 H185212 6.787 0.776 0.615 -1.9698 -0.7820 0.1340 9546TIP3 H285213 6.836 0.826 0.748 0.2208 0.0141 -0.9301 9547TIP3 OH285214 2.826 1.122 10.354 0.4342 -0.4455 -0.0564 9547TIP3 H185215 2.811 1.168 10.437 2.8700 -0.7500 0.6225 9547TIP3 H285216 2.773 1.170 10.290 0.8884 1.7182 1.1025 9548TIP3 OH285217 9.497 1.829 13.421 -0.0792 0.0912 0.1354 9548TIP3 H185218 9.521 1.921 13.409 0.5904 -0.0701 0.1947 9548TIP3 H285219 9.480 1.797 13.333 -0.4821 0.3131 0.1292 9549TIP3 OH285220 8.540 8.155 12.870 -0.2527 -0.1427 -0.3780 9549TIP3 H185221 8.497 8.155 12.784 0.1928 0.7233 -0.6046 9549TIP3 H285222 8.599 8.230 12.868 0.0921 -0.3763 0.5274 9550TIP3 OH285223 8.906 1.551 11.355 0.1755 0.3089 -0.4538 9550TIP3 H185224 8.896 1.466 11.398 0.2818 -0.0378 -1.0996 9550TIP3 H285225 8.816 1.582 11.344 0.0819 -0.1701 -1.0899 9551TIP3 OH285226 7.916 11.154 7.949 -0.0789 1.0608 0.3370 9551TIP3 H185227 7.862 11.218 7.903 1.5644 1.7813 -0.7139 9551TIP3 H285228 7.899 11.071 7.904 -2.0544 0.7345 1.5684 9552TIP3 OH285229 9.037 6.453 11.709 0.3237 0.2569 0.2170 9552TIP3 H185230 9.016 6.482 11.798 -1.2430 -0.5495 0.1533 9552TIP3 H285231 9.133 6.456 11.705 0.3598 2.3522 1.2042 9553TIP3 OH285232 7.711 3.067 8.742 0.2933 -0.2034 -0.2439 9553TIP3 H185233 7.770 3.089 8.670 -1.3250 0.2582 -1.4894 9553TIP3 H285234 7.754 2.995 8.788 1.4173 -0.4274 -1.5939 9554TIP3 OH285235 2.178 11.244 2.116 0.2941 -0.0216 -0.1723 9554TIP3 H185236 2.270 11.231 2.093 0.1671 -0.0950 -0.6427 9554TIP3 H285237 2.140 11.288 2.040 -0.6093 -2.1429 -1.0314 9555TIP3 OH285238 7.824 5.853 8.386 0.9402 0.0201 -0.4140 9555TIP3 H185239 7.782 5.936 8.361 2.1402 0.8124 0.0767 9555TIP3 H285240 7.768 5.818 8.455 -0.9929 -0.8988 -2.3327 9556TIP3 OH285241 6.823 1.328 12.608 0.1285 -0.0180 -0.5620 9556TIP3 H185242 6.802 1.419 12.630 0.6753 0.3390 -1.4835 9556TIP3 H285243 6.739 1.281 12.616 -0.4337 0.8253 -1.4139 9557TIP3 OH285244 2.627 10.718 11.878 0.3286 -0.1597 -0.0508 9557TIP3 H185245 2.653 10.667 11.955 -1.2291 0.7271 1.1190 9557TIP3 H285246 2.679 10.798 11.883 0.0187 0.0223 0.2321 9558TIP3 OH285247 10.656 9.366 2.303 0.1953 0.4484 -0.4891 9558TIP3 H185248 10.569 9.395 2.330 0.7862 1.6749 0.2123 9558TIP3 H285249 10.651 9.271 2.301 -0.5404 0.3892 1.7745 9559TIP3 OH285250 8.370 4.310 10.034 -0.1126 -0.2653 -0.1459 9559TIP3 H185251 8.431 4.375 9.999 -0.8345 0.3691 -0.2481 9559TIP3 H285252 8.356 4.337 10.125 -1.4248 0.5059 -0.5535 9560TIP3 OH285253 2.531 7.602 11.519 -0.2670 -0.1472 0.6346 9560TIP3 H185254 2.625 7.587 11.521 -0.1154 0.5571 -0.4932 9560TIP3 H285255 2.506 7.612 11.611 1.3031 2.8093 0.8572 9561TIP3 OH285256 1.594 0.885 12.360 -0.2239 -0.2442 -0.0672 9561TIP3 H185257 1.566 0.879 12.269 -1.8464 -0.9029 0.4305 9561TIP3 H285258 1.603 0.795 12.389 0.2405 -0.0421 0.4449 9562TIP3 OH285259 2.506 7.620 0.086 0.1646 0.0427 0.2036 9562TIP3 H185260 2.497 7.648 -0.005 0.1364 -0.0746 0.1707 9562TIP3 H285261 2.439 7.553 0.098 -0.3922 0.6526 0.5492 9563TIP3 OH285262 0.958 8.005 12.514 -0.0370 -0.6241 -0.2302 9563TIP3 H185263 0.875 8.044 12.486 -0.2231 0.1815 1.3020 9563TIP3 H285264 0.996 7.968 12.434 -2.0563 -1.3798 -0.8960 9564TIP3 OH285265 4.824 3.019 5.055 0.2056 -0.2577 -0.0777 9564TIP3 H185266 4.754 2.954 5.047 0.4999 -0.4366 -1.2664 9564TIP3 H285267 4.903 2.973 5.029 0.9131 -0.2417 1.8932 9565TIP3 OH285268 0.340 10.529 9.636 0.3743 0.2180 0.4688 9565TIP3 H185269 0.404 10.462 9.659 -1.1020 -0.4816 2.8639 9565TIP3 H285270 0.292 10.493 9.562 0.9417 -0.4349 0.4086 9566TIP3 OH285271 0.720 0.328 12.706 -0.0948 0.0266 -0.0684 9566TIP3 H185272 0.690 0.418 12.694 -1.1771 0.1398 2.7204 9566TIP3 H285273 0.724 0.317 12.801 -1.2271 -3.2608 -0.2872 9567TIP3 OH285274 8.352 9.023 1.409 0.3334 0.0718 0.5613 9567TIP3 H185275 8.276 8.991 1.360 0.5500 0.9950 -0.4008 9567TIP3 H285276 8.345 8.980 1.494 -0.2037 -1.3430 -0.1701 9568TIP3 OH285277 2.772 11.082 3.209 0.6949 0.1507 0.4079 9568TIP3 H185278 2.737 11.035 3.285 -1.1332 1.5570 0.5090 9568TIP3 H285279 2.709 11.066 3.140 0.5128 1.6550 0.1849 9569TIP3 OH285280 6.747 10.219 0.394 0.2898 0.2161 -0.1230 9569TIP3 H185281 6.661 10.179 0.382 0.4484 -0.0662 -0.3331 9569TIP3 H285282 6.797 10.152 0.441 0.8163 -0.1803 -1.2174 9570TIP3 OH285283 5.510 3.107 2.875 -0.2970 -0.3666 -0.1316 9570TIP3 H185284 5.482 3.057 2.798 -1.0945 -0.4110 0.1749 9570TIP3 H285285 5.579 3.054 2.915 -1.2447 -1.3320 0.2839 9571TIP3 OH285286 3.331 4.774 11.946 0.6653 0.1144 0.5447 9571TIP3 H185287 3.248 4.732 11.969 -0.0994 1.5200 0.4440 9571TIP3 H285288 3.385 4.703 11.914 -0.8015 -0.7117 -0.2060 9572TIP3 OH285289 5.914 0.463 2.997 0.5175 0.3814 -0.3473 9572TIP3 H185290 5.913 0.518 3.075 1.9307 1.1379 -0.8401 9572TIP3 H285291 5.951 0.518 2.928 -1.1585 -0.1037 -1.7195 9573TIP3 OH285292 8.074 10.352 9.592 0.3378 -0.4630 0.5044 9573TIP3 H185293 8.057 10.322 9.503 -1.0368 0.0093 0.5752 9573TIP3 H285294 8.169 10.363 9.597 0.2916 1.9256 -1.7024 9574TIP3 OH285295 9.593 9.730 4.122 0.6331 -0.6146 -0.1740 9574TIP3 H185296 9.674 9.712 4.169 0.7848 -0.6621 -0.4520 9574TIP3 H285297 9.621 9.758 4.035 0.3420 -1.1506 -0.4461 9575TIP3 OH285298 5.801 7.060 2.721 0.7361 0.0636 0.4519 9575TIP3 H185299 5.887 7.101 2.711 0.3613 0.8046 0.1552 9575TIP3 H285300 5.797 6.997 2.649 0.8841 0.2986 0.2339 9576TIP3 OH285301 0.783 8.973 13.062 0.0334 1.0206 0.1427 9576TIP3 H185302 0.857 9.029 13.039 1.9737 -1.3756 0.1424 9576TIP3 H285303 0.731 8.966 12.982 1.9573 -0.2731 -1.0750 9577TIP3 OH285304 1.561 4.106 10.768 0.0222 0.2194 -0.8518 9577TIP3 H185305 1.498 4.044 10.806 1.0316 -0.7604 -0.7329 9577TIP3 H285306 1.567 4.080 10.676 2.6929 -1.9183 -0.2139 9578TIP3 OH285307 0.836 1.893 0.683 -0.5049 0.4131 -0.0023 9578TIP3 H185308 0.785 1.828 0.635 1.1206 -1.4364 0.5915 9578TIP3 H285309 0.781 1.971 0.686 -1.9525 -0.4610 -2.0252 9579TIP3 OH285310 8.353 3.723 8.532 -0.3484 -0.6637 0.3803 9579TIP3 H185311 8.359 3.675 8.614 1.5653 0.4222 0.9429 9579TIP3 H285312 8.267 3.765 8.535 -1.0796 -2.1483 0.9219 9580TIP3 OH285313 8.531 1.542 10.483 -0.1634 -0.4910 -0.0894 9580TIP3 H185314 8.586 1.558 10.560 0.6525 -0.6009 -0.6349 9580TIP3 H285315 8.563 1.604 10.418 -1.5016 0.2779 -0.0373 9581TIP3 OH285316 5.597 10.367 11.520 -0.1552 -0.6248 -0.5334 9581TIP3 H185317 5.637 10.399 11.439 -1.1937 0.4274 -0.6633 9581TIP3 H285318 5.565 10.280 11.498 0.3886 -0.7114 -0.9863 9582TIP3 OH285319 2.264 7.264 0.400 0.1776 -0.1263 0.1148 9582TIP3 H185320 2.324 7.258 0.475 -1.3379 -0.7433 1.3250 9582TIP3 H285321 2.247 7.173 0.376 -0.1370 0.0519 -0.3541 9583TIP3 OH285322 4.712 10.035 9.028 0.2468 0.1620 -0.5842 9583TIP3 H185323 4.732 9.953 8.983 -0.8993 0.1366 -1.0632 9583TIP3 H285324 4.665 10.087 8.964 0.5834 1.0293 -0.1386 9584TIP3 OH285325 9.663 0.178 10.120 0.2616 -0.1152 -1.2981 9584TIP3 H185326 9.617 0.108 10.074 -0.1266 -0.7430 0.0020 9584TIP3 H285327 9.596 0.217 10.176 1.5963 -2.2535 2.0516 9585TIP3 OH285328 1.564 7.528 13.264 0.9274 0.1252 -0.5045 9585TIP3 H185329 1.483 7.500 13.222 1.5865 -0.4885 -1.4230 9585TIP3 H285330 1.542 7.611 13.305 -0.3295 -0.3468 -0.1781 9586TIP3 OH285331 5.544 5.468 10.802 0.1301 0.0831 -0.4509 9586TIP3 H185332 5.625 5.447 10.847 0.6138 0.4238 -1.1478 9586TIP3 H285333 5.541 5.564 10.802 -0.6876 0.0778 0.2863 9587TIP3 OH285334 6.756 9.755 9.562 0.0104 -0.3303 0.6934 9587TIP3 H185335 6.830 9.715 9.515 -1.0943 -1.3216 -0.2928 9587TIP3 H285336 6.719 9.683 9.614 -0.1433 0.2032 1.3326 9588TIP3 OH285337 3.222 10.012 11.643 0.3644 -0.4925 -0.3360 9588TIP3 H185338 3.260 10.046 11.562 0.5914 -0.7878 -0.3545 9588TIP3 H285339 3.297 9.979 11.692 0.3676 0.6269 0.4564 9589TIP3 OH285340 2.465 1.398 12.736 -0.3195 -0.2244 -0.0514 9589TIP3 H185341 2.392 1.449 12.702 0.0289 -0.1364 -0.6800 9589TIP3 H285342 2.542 1.452 12.721 -0.0839 -0.4486 0.3190 9590TIP3 OH285343 11.514 9.211 10.512 0.3967 -0.0316 -0.4362 9590TIP3 H185344 11.507 9.305 10.495 0.3069 0.0729 0.1688 9590TIP3 H285345 11.546 9.174 10.430 1.5970 0.6850 -0.3081 9591TIP3 OH285346 5.626 10.942 2.504 0.1816 -0.1957 0.6301 9591TIP3 H185347 5.600 10.945 2.412 -0.5691 -0.4582 0.8214 9591TIP3 H285348 5.602 10.854 2.533 -0.7758 0.2928 1.3976 9592TIP3 OH285349 9.398 9.114 0.911 -0.5237 -0.5073 -0.3654 9592TIP3 H185350 9.355 9.076 0.987 2.1287 -4.4216 -0.5551 9592TIP3 H285351 9.355 9.073 0.836 -2.4861 2.6228 -1.1765 9593TIP3 OH285352 1.579 10.997 11.853 0.4308 0.0357 -0.5031 9593TIP3 H185353 1.611 11.066 11.796 -1.2025 0.6226 -0.7680 9593TIP3 H285354 1.484 11.011 11.857 0.1194 -1.8942 -0.1772 9594TIP3 OH285355 6.696 4.902 1.399 0.2121 0.2754 1.0559 9594TIP3 H185356 6.714 4.844 1.325 -1.0938 0.8989 0.2063 9594TIP3 H285357 6.747 4.865 1.472 1.3569 -0.4645 -0.0867 9595TIP3 OH285358 4.276 0.516 12.290 -0.7061 0.8697 0.7669 9595TIP3 H185359 4.291 0.610 12.306 -0.1974 0.7076 1.2577 9595TIP3 H285360 4.363 0.479 12.283 -0.9147 0.5427 -0.1332 9596TIP3 OH285361 3.492 2.716 2.050 0.6613 -0.2678 -0.5414 9596TIP3 H185362 3.455 2.767 2.123 -2.6636 -1.5838 -1.0975 9596TIP3 H285363 3.548 2.778 2.004 0.9671 1.2989 1.7456 9597TIP3 OH285364 5.749 6.742 4.170 0.2274 0.2379 -0.6096 9597TIP3 H185365 5.786 6.751 4.258 1.3608 1.1086 -1.1554 9597TIP3 H285366 5.711 6.828 4.152 -2.0055 -0.5906 -0.1211 9598TIP3 OH285367 6.426 7.026 9.938 0.2255 0.2938 -0.6180 9598TIP3 H185368 6.420 7.019 9.843 -1.3003 0.1749 -0.5260 9598TIP3 H285369 6.350 6.977 9.971 1.0257 -0.1310 0.6845 9599TIP3 OH285370 10.299 5.390 0.001 0.2628 0.4605 0.3777 9599TIP3 H185371 10.287 5.300 -0.031 0.0478 0.6852 -0.1920 9599TIP3 H285372 10.372 5.384 0.062 0.0883 -0.1475 0.5323 9600TIP3 OH285373 1.347 0.331 8.780 0.0320 -0.0571 0.4833 9600TIP3 H185374 1.438 0.342 8.753 0.2093 -0.6893 0.8018 9600TIP3 H285375 1.300 0.313 8.698 0.1653 0.4250 0.3013 9601TIP3 OH285376 3.936 4.547 4.513 -0.4411 0.4109 -0.7136 9601TIP3 H185377 4.005 4.611 4.529 0.2018 -0.4045 -0.1462 9601TIP3 H285378 3.943 4.485 4.586 -0.6476 -0.6548 -1.5723 9602TIP3 OH285379 0.667 0.935 13.411 -0.0765 0.5108 -0.0871 9602TIP3 H185380 0.665 0.908 13.503 0.9043 -0.9586 -0.4537 9602TIP3 H285381 0.657 0.853 13.362 1.3234 1.0173 -1.2860 9603TIP3 OH285382 6.601 2.898 0.966 0.6077 -0.3272 -0.4146 9603TIP3 H185383 6.576 2.949 0.889 1.4205 1.5135 0.4520 9603TIP3 H285384 6.637 2.817 0.931 -0.0939 -0.0169 -1.9142 9604TIP3 OH285385 9.709 4.322 11.058 0.3202 0.2747 -0.0634 9604TIP3 H185386 9.707 4.247 11.118 1.9864 0.5040 0.3074 9604TIP3 H285387 9.618 4.353 11.057 0.0268 -0.4123 1.4904 9605TIP3 OH285388 3.284 0.210 1.229 -0.6600 -0.2884 -0.1154 9605TIP3 H185389 3.351 0.142 1.230 -0.6539 -0.2853 0.4670 9605TIP3 H285390 3.282 0.242 1.320 0.2908 1.4243 -0.6447 9606TIP3 OH285391 4.106 10.637 9.085 0.1224 0.2285 -0.2833 9606TIP3 H185392 4.169 10.694 9.041 0.8260 0.2876 0.7533 9606TIP3 H285393 4.028 10.640 9.030 1.1236 -0.1010 -1.7773 9607TIP3 OH285394 9.397 5.924 0.106 -0.1559 0.3114 -0.2372 9607TIP3 H185395 9.308 5.952 0.091 -0.0147 0.9189 0.0345 9607TIP3 H285396 9.427 5.890 0.022 -1.3490 -1.9323 0.1665 9608TIP3 OH285397 11.278 6.019 1.543 -0.4592 0.1930 -0.0219 9608TIP3 H185398 11.269 5.969 1.463 1.0817 -0.0768 -0.0630 9608TIP3 H285399 11.351 5.978 1.590 -1.4992 0.1559 1.6672 9609TIP3 OH285400 1.524 7.393 9.136 -0.5085 -0.1174 0.2519 9609TIP3 H185401 1.571 7.380 9.218 0.0308 -2.7620 -0.3873 9609TIP3 H285402 1.542 7.484 9.112 2.2069 -0.2899 1.3359 9610TIP3 OH285403 6.904 6.790 3.011 0.2514 0.3384 0.3874 9610TIP3 H185404 6.861 6.852 2.952 -1.7678 0.2806 1.7412 9610TIP3 H285405 6.954 6.845 3.071 -0.1115 0.5603 0.4882 9611TIP3 OH285406 5.127 2.375 1.275 -0.0853 -0.1786 0.7508 9611TIP3 H185407 5.055 2.429 1.243 -0.5393 -1.4207 -0.4321 9611TIP3 H285408 5.189 2.437 1.312 -0.6404 1.1473 -0.4581 9612TIP3 OH285409 0.410 0.798 10.636 -0.5744 0.2299 0.8040 9612TIP3 H185410 0.431 0.712 10.674 0.0121 0.5298 1.1671 9612TIP3 H285411 0.414 0.784 10.542 -0.4050 -0.1238 0.8635 9613TIP3 OH285412 6.381 11.261 9.501 -0.3078 -0.1645 0.2273 9613TIP3 H185413 6.285 11.263 9.507 -0.6858 1.0277 -3.6415 9613TIP3 H285414 6.400 11.190 9.441 1.0803 0.7377 -0.4504 9614TIP3 OH285415 5.049 2.563 9.796 -0.0084 0.5245 -0.2003 9614TIP3 H185416 5.134 2.520 9.781 0.4391 0.4748 2.0620 9614TIP3 H285417 5.007 2.508 9.863 -1.9221 0.4586 -1.4146 9615TIP3 OH285418 7.502 1.602 10.410 0.0676 0.1940 -0.3177 9615TIP3 H185419 7.472 1.517 10.378 -0.2376 0.6982 -1.4461 9615TIP3 H285420 7.445 1.622 10.484 -0.6743 -0.0487 -0.8105 9616TIP3 OH285421 4.035 4.104 9.889 -0.1551 0.5729 0.7716 9616TIP3 H185422 3.999 4.053 9.962 0.4296 0.6977 1.1548 9616TIP3 H285423 3.989 4.071 9.812 0.1283 -0.4436 1.0308 9617TIP3 OH285424 7.666 2.367 1.247 -0.0200 -0.3808 -0.4552 9617TIP3 H185425 7.671 2.413 1.330 -0.4715 -0.7413 -0.2190 9617TIP3 H285426 7.756 2.365 1.214 0.2668 -0.7972 0.3353 9618TIP3 OH285427 6.244 1.521 9.922 -0.0592 0.2181 -0.4701 9618TIP3 H185428 6.294 1.440 9.917 0.3151 0.4998 -1.4516 9618TIP3 H285429 6.154 1.493 9.936 0.4942 -0.2639 2.8560 9619TIP3 OH285430 4.871 4.339 2.138 -0.5326 0.0572 -0.0454 9619TIP3 H185431 4.848 4.372 2.225 2.1143 2.2539 -0.0588 9619TIP3 H285432 4.932 4.268 2.154 -0.7378 -0.1375 -0.1158 9620TIP3 OH285433 10.719 10.315 10.200 0.1064 0.2007 0.1909 9620TIP3 H185434 10.639 10.305 10.252 -1.4593 2.0228 -1.6938 9620TIP3 H285435 10.765 10.389 10.241 -0.8575 1.2875 -0.6324 9621TIP3 OH285436 1.314 3.475 10.120 -0.0643 -0.9038 0.1025 9621TIP3 H185437 1.341 3.461 10.211 1.3997 -0.8171 -0.2928 9621TIP3 H285438 1.265 3.557 10.121 4.4708 2.2145 0.1019 9622TIP3 OH285439 4.304 3.487 0.477 -0.6195 0.0358 -0.2879 9622TIP3 H185440 4.324 3.466 0.568 0.6419 1.0962 -0.3003 9622TIP3 H285441 4.210 3.504 0.477 -0.5742 0.3917 0.8963 9623TIP3 OH285442 7.469 11.043 1.592 -0.4260 -0.5189 0.0240 9623TIP3 H185443 7.441 11.033 1.501 -0.5128 -2.7932 0.2386 9623TIP3 H285444 7.444 11.132 1.615 -0.0333 0.2608 -2.2820 9624TIP3 OH285445 5.634 3.487 0.470 0.3111 0.1384 0.0187 9624TIP3 H185446 5.632 3.415 0.533 -1.8043 0.0196 -0.1250 9624TIP3 H285447 5.655 3.564 0.523 -1.8800 0.1118 1.0376 9625TIP3 OH285448 5.098 3.010 2.278 0.0786 0.4261 0.6609 9625TIP3 H185449 5.006 3.036 2.285 0.1958 1.6055 -1.4303 9625TIP3 H285450 5.147 3.091 2.295 0.6711 0.1375 0.3587 9626TIP3 OH285451 8.230 9.148 8.789 -0.2793 0.1802 -0.0674 9626TIP3 H185452 8.270 9.234 8.772 -1.0842 0.2362 -1.9371 9626TIP3 H285453 8.228 9.141 8.884 1.1507 1.5907 0.1100 9627TIP3 OH285454 1.808 2.572 12.039 0.4549 -0.3923 0.1716 9627TIP3 H185455 1.792 2.487 11.998 -0.0701 -0.7999 1.1962 9627TIP3 H285456 1.727 2.591 12.086 -0.1684 1.5633 -1.5499 9628TIP3 OH285457 1.014 2.929 8.683 -0.1948 -0.6695 0.1458 9628TIP3 H185458 1.068 2.985 8.738 0.5969 -1.8791 0.6591 9628TIP3 H285459 0.926 2.936 8.719 -0.0545 0.0185 0.3607 9629TIP3 OH285460 7.168 9.373 3.490 -0.7892 0.4498 1.0549 9629TIP3 H185461 7.252 9.417 3.506 0.6711 -1.6936 -0.1485 9629TIP3 H285462 7.157 9.315 3.565 -0.8437 0.2387 0.8849 9630TIP3 OH285463 3.639 7.603 13.360 -0.1020 -0.0882 0.0289 9630TIP3 H185464 3.671 7.521 13.321 -1.8363 0.1893 -2.1888 9630TIP3 H285465 3.702 7.669 13.330 0.3300 -0.3498 0.3558 9631TIP3 OH285466 0.308 2.157 1.063 -0.3327 0.4410 0.1087 9631TIP3 H185467 0.356 2.118 0.991 -2.3116 -3.0964 0.4407 9631TIP3 H285468 0.233 2.200 1.022 0.1595 1.0953 -0.1033 9632TIP3 OH285469 10.035 11.027 11.621 -0.4093 -0.3130 -0.4116 9632TIP3 H185470 10.031 11.018 11.716 2.0606 -1.1887 -0.3274 9632TIP3 H285471 9.965 11.089 11.600 -0.4794 0.5593 2.0509 9633TIP3 OH285472 10.310 0.395 10.611 -0.0694 -0.3792 0.0790 9633TIP3 H185473 10.360 0.410 10.531 0.5132 3.1946 0.9267 9633TIP3 H285474 10.227 0.357 10.581 1.7984 -3.5828 -1.6475 9634TIP3 OH285475 7.382 11.613 11.065 -0.3175 0.5302 -0.0867 9634TIP3 H185476 7.374 11.574 11.152 0.7562 0.8334 0.1602 9634TIP3 H285477 7.473 11.598 11.040 -0.7108 0.0817 -1.3496 9635TIP3 OH285478 6.753 0.114 8.827 0.0256 -0.2758 -0.2097 9635TIP3 H185479 6.834 0.075 8.858 -1.8844 -4.4737 0.1757 9635TIP3 H285480 6.760 0.110 8.731 0.6580 0.4039 -0.2008 9636TIP3 OH285481 10.282 4.499 10.333 0.1704 0.1100 0.1360 9636TIP3 H185482 10.196 4.458 10.345 0.7729 -1.3069 -0.1905 9636TIP3 H285483 10.344 4.430 10.353 1.2418 0.8240 -0.6201 9637TIP3 OH285484 2.250 9.982 4.116 -0.6822 0.2836 0.5355 9637TIP3 H185485 2.170 10.000 4.065 0.0221 -0.3234 -0.8452 9637TIP3 H285486 2.252 9.887 4.124 -0.0150 0.2862 0.4334 9638TIP3 OH285487 3.614 6.280 10.540 -0.2949 0.1783 0.7654 9638TIP3 H185488 3.657 6.313 10.461 -0.9053 0.9789 0.7503 9638TIP3 H285489 3.550 6.217 10.507 0.2176 -0.3249 0.7173 9639TIP3 OH285490 7.815 0.753 11.800 -0.0578 0.0962 -0.2772 9639TIP3 H185491 7.754 0.736 11.729 0.1289 -0.6200 -0.2738 9639TIP3 H285492 7.763 0.744 11.880 -0.0706 0.0259 -0.2932 9640TIP3 OH285493 1.953 2.265 9.164 -0.1740 -0.2764 -0.4634 9640TIP3 H185494 1.909 2.345 9.135 -1.6781 -1.1834 -0.7996 9640TIP3 H285495 1.884 2.215 9.207 1.0296 -0.8763 0.8228 9641TIP3 OH285496 10.382 2.112 9.880 -0.3150 1.0372 -0.6723 9641TIP3 H185497 10.407 2.035 9.932 0.1848 0.6699 -1.4411 9641TIP3 H285498 10.462 2.164 9.875 -0.8586 2.0660 0.5658 9642TIP3 OH285499 1.479 0.870 12.093 0.1418 -0.3547 0.8406 9642TIP3 H185500 1.465 0.812 12.019 -1.3813 0.6691 0.2671 9642TIP3 H285501 1.391 0.887 12.127 0.7398 -0.1171 2.3551 9643TIP3 OH285502 9.052 0.188 9.575 -0.6758 0.5112 -0.3508 9643TIP3 H185503 9.015 0.157 9.492 0.4080 0.0137 -0.6709 9643TIP3 H285504 9.122 0.248 9.548 -1.5557 1.8429 0.2455 9644TIP3 OH285505 4.382 7.360 11.559 -0.0313 -0.3180 -0.1342 9644TIP3 H185506 4.420 7.313 11.632 1.3865 -1.0013 -1.2552 9644TIP3 H285507 4.429 7.327 11.482 -0.4536 1.3986 -1.1926 9645TIP3 OH285508 2.023 1.908 13.223 -0.4064 -0.3854 0.0444 9645TIP3 H185509 2.054 1.910 13.132 -2.0136 1.5911 -0.5414 9645TIP3 H285510 2.025 1.815 13.246 0.2016 -0.9340 -1.9516 9646TIP3 OH285511 8.544 1.409 9.288 -0.1160 -0.2633 0.5636 9646TIP3 H185512 8.554 1.399 9.383 -0.0540 -2.1330 0.3982 9646TIP3 H285513 8.629 1.442 9.258 0.3913 -1.1222 1.0037 9647TIP3 OH285514 7.277 7.985 9.815 0.2725 1.0389 0.5335 9647TIP3 H185515 7.232 7.918 9.868 -1.8985 0.9935 -1.2126 9647TIP3 H285516 7.356 7.941 9.783 -1.2769 -0.9134 -0.8823 9648TIP3 OH285517 5.394 6.975 2.304 -0.4877 0.0869 -0.8266 9648TIP3 H185518 5.433 6.949 2.220 -0.4931 -0.9153 -0.5287 9648TIP3 H285519 5.352 6.896 2.336 -0.2473 0.3968 0.2692 9649TIP3 OH285520 10.915 4.642 0.889 -0.0680 0.0469 0.1648 9649TIP3 H185521 10.967 4.714 0.926 1.1624 -0.7534 0.0493 9649TIP3 H285522 10.954 4.626 0.803 0.1510 -1.2106 0.4780 9650TIP3 OH285523 6.314 8.823 0.131 0.1261 0.1778 -0.2442 9650TIP3 H185524 6.292 8.907 0.171 -1.1563 -0.6076 0.7980 9650TIP3 H285525 6.381 8.785 0.188 -0.0433 0.0615 -0.1187 9651TIP3 OH285526 11.094 2.235 0.396 -0.0572 0.3787 0.0334 9651TIP3 H185527 11.173 2.212 0.445 -0.0978 0.3813 0.1005 9651TIP3 H285528 11.071 2.156 0.348 -1.1241 -0.2555 1.5202 9652TIP3 OH285529 11.496 2.069 12.347 -0.2721 -0.4784 0.1458 9652TIP3 H185530 11.577 2.061 12.296 -0.5198 -1.1235 -0.1644 9652TIP3 H285531 11.437 2.119 12.291 -0.0708 0.0388 0.3947 9653TIP3 OH285532 10.529 1.080 10.016 0.2088 0.0553 -0.0283 9653TIP3 H185533 10.482 1.118 10.090 -1.5010 -0.9150 -0.5682 9653TIP3 H285534 10.545 0.989 10.042 1.5429 0.2734 0.0018 9654TIP3 OH285535 3.394 2.111 0.532 0.4128 0.1561 0.1774 9654TIP3 H185536 3.404 2.203 0.554 -0.1626 0.3685 -0.4304 9654TIP3 H285537 3.337 2.110 0.456 2.4048 -0.5529 -1.3961 9655TIP3 OH285538 0.155 5.771 0.324 -0.7403 0.0212 -0.1158 9655TIP3 H185539 0.156 5.710 0.398 -1.6588 1.1123 0.8147 9655TIP3 H285540 0.175 5.856 0.362 1.5182 0.2274 -1.5365 9656TIP3 OH285541 5.819 10.536 2.330 0.6137 -0.3748 -0.2467 9656TIP3 H185542 5.895 10.583 2.295 1.8390 -1.0621 1.3651 9656TIP3 H285543 5.848 10.504 2.416 -2.3997 1.7205 1.7265 9657TIP3 OH285544 2.479 1.753 12.394 -0.1753 0.1927 0.8304 9657TIP3 H185545 2.479 1.843 12.361 -0.4840 -1.0903 -3.3620 9657TIP3 H285546 2.387 1.730 12.401 -0.2700 -0.8162 -2.0457 9658TIP3 OH285547 3.873 5.777 0.027 0.7970 0.1839 0.6073 9658TIP3 H185548 3.852 5.697 0.075 -0.9505 0.5656 0.5449 9658TIP3 H285549 3.793 5.796 -0.022 1.1685 1.9846 0.6625 9659TIP3 OH285550 6.895 10.660 13.165 0.3704 -0.0355 -0.0608 9659TIP3 H185551 6.822 10.638 13.224 -0.2310 -0.8623 -1.0855 9659TIP3 H285552 6.899 10.588 13.103 -0.3319 1.7121 -2.3049 9660TIP3 OH285553 0.031 8.063 9.940 -0.5892 -0.2083 -0.2473 9660TIP3 H185554 0.079 8.126 9.887 -0.9592 -0.1690 -0.5360 9660TIP3 H285555 0.098 8.018 9.992 -0.4293 1.3213 0.9303 9661TIP3 OH285556 0.470 0.792 9.865 -0.1767 0.1747 0.3565 9661TIP3 H185557 0.486 0.702 9.839 -0.7843 0.7230 -2.1353 9661TIP3 H285558 0.379 0.793 9.894 0.1102 -0.1730 1.3102 9662TIP3 OH285559 9.677 4.974 3.369 -0.5761 0.7353 -0.4832 9662TIP3 H185560 9.729 5.033 3.424 -1.0529 1.1783 -0.4997 9662TIP3 H285561 9.742 4.924 3.319 -0.1275 0.1991 0.6076 9663TIP3 OH285562 10.493 10.898 12.536 0.4697 -0.3039 -0.2584 9663TIP3 H185563 10.552 10.940 12.599 0.5696 0.7556 -1.0415 9663TIP3 H285564 10.534 10.813 12.519 1.9709 0.5298 -1.0268 9664TIP3 OH285565 7.622 10.195 13.055 0.3068 -0.0993 -0.2855 9664TIP3 H185566 7.546 10.209 13.112 0.6117 -0.2161 0.1505 9664TIP3 H285567 7.590 10.133 12.989 -0.1326 0.2613 -0.4187 9665TIP3 OH285568 7.025 1.777 11.654 -0.3728 0.7584 -0.2868 9665TIP3 H185569 7.083 1.720 11.604 -1.0997 0.6947 -1.0812 9665TIP3 H285570 7.045 1.865 11.622 1.1309 1.0412 1.3231 9666TIP3 OH285571 6.844 5.381 4.395 0.0996 -0.0649 -0.2532 9666TIP3 H185572 6.913 5.340 4.447 0.1385 -0.6510 -0.7535 9666TIP3 H285573 6.831 5.467 4.436 -0.0671 -0.6129 0.8905 9667TIP3 OH285574 9.760 9.649 4.311 -0.5213 -0.1587 -0.1711 9667TIP3 H185575 9.836 9.594 4.293 -0.1027 0.3901 -0.1156 9667TIP3 H285576 9.695 9.589 4.347 -0.9518 -1.0601 -2.3278 9668TIP3 OH285577 10.657 10.425 12.307 0.3554 0.3135 -0.3667 9668TIP3 H185578 10.677 10.517 12.296 0.1051 0.7026 1.8507 9668TIP3 H285579 10.702 10.400 12.388 -0.0468 -1.3654 -0.6120 9669TIP3 OH285580 7.262 3.077 1.096 -0.1245 -0.9011 -0.1304 9669TIP3 H185581 7.271 3.056 1.003 1.3863 0.2091 -0.2645 9669TIP3 H285582 7.189 3.139 1.100 -0.3388 -1.1228 -0.5489 9670TIP3 OH285583 1.577 4.797 11.142 -0.2559 0.0093 0.1431 9670TIP3 H185584 1.667 4.781 11.114 0.3988 0.3258 1.9713 9670TIP3 H285585 1.525 4.732 11.094 0.5101 1.5636 -3.0293 9671TIP3 OH285586 10.166 4.064 2.869 0.2984 -0.0674 -0.3568 9671TIP3 H185587 10.154 3.980 2.914 -1.7279 -0.0872 -0.8259 9671TIP3 H285588 10.077 4.095 2.854 0.9738 1.0964 -2.1842 9672TIP3 OH285589 0.211 4.871 9.310 -0.1932 -0.0642 0.3248 9672TIP3 H185590 0.171 4.865 9.223 0.5556 0.8153 -0.0968 9672TIP3 H285591 0.250 4.785 9.324 -1.9171 -0.8368 0.6078 9673TIP3 OH285592 3.596 0.144 13.056 0.0579 0.0045 -0.9615 9673TIP3 H185593 3.571 0.219 13.001 0.4860 -0.2901 -1.5742 9673TIP3 H285594 3.673 0.175 13.104 -1.8725 1.2368 1.6205 9674TIP3 OH285595 6.389 6.463 10.078 0.0209 -0.4131 -0.0943 9674TIP3 H185596 6.451 6.487 10.010 0.7718 1.5689 1.1885 9674TIP3 H285597 6.315 6.523 10.065 0.4438 0.4370 1.1399 9675TIP3 OH285598 8.393 1.897 1.372 -0.6658 -0.0791 0.2674 9675TIP3 H185599 8.315 1.900 1.427 0.3888 -1.0220 1.9070 9675TIP3 H285600 8.377 1.962 1.304 -1.6213 1.9220 2.2825 9676TIP3 OH285601 0.590 1.741 12.383 0.4451 -0.1248 0.0089 9676TIP3 H185602 0.625 1.812 12.437 -1.0849 1.1992 -0.6893 9676TIP3 H285603 0.668 1.697 12.349 1.4292 0.6020 1.2125 9677TIP3 OH285604 0.947 1.751 11.996 0.2059 0.0620 0.0286 9677TIP3 H185605 1.042 1.755 11.987 0.2808 -0.7446 0.2964 9677TIP3 H285606 0.927 1.809 12.070 0.2431 1.8590 -1.3220 9678TIP3 OH285607 3.527 1.357 11.655 0.5260 -0.0799 -0.2072 9678TIP3 H185608 3.445 1.390 11.618 0.4310 -0.2252 -0.1267 9678TIP3 H285609 3.595 1.395 11.599 0.3604 -0.7246 -0.8566 9679TIP3 OH285610 9.717 5.432 9.070 -0.0782 -0.1881 0.1359 9679TIP3 H185611 9.790 5.372 9.052 1.6498 1.0835 2.3845 9679TIP3 H285612 9.667 5.389 9.139 0.2760 0.2502 0.6729 9680TIP3 OH285613 8.405 8.368 12.113 0.2445 -0.1549 -0.0348 9680TIP3 H185614 8.360 8.285 12.100 0.4589 -0.2225 -0.3476 9680TIP3 H285615 8.476 8.368 12.049 1.9068 -0.9195 1.7135 9681TIP3 OH285616 5.669 8.323 11.238 0.3748 0.8214 -0.6800 9681TIP3 H185617 5.637 8.385 11.173 -0.6781 2.9499 1.6864 9681TIP3 H285618 5.622 8.346 11.318 1.4819 -1.7577 0.8389 9682TIP3 OH285619 7.011 3.476 9.574 0.6669 0.7232 0.0475 9682TIP3 H185620 7.094 3.470 9.621 -0.3536 0.6999 1.9476 9682TIP3 H285621 6.952 3.522 9.634 -1.3003 -1.1666 -0.3044 9683TIP3 OH285622 3.374 4.784 13.469 -0.1704 0.8615 0.0268 9683TIP3 H185623 3.381 4.736 13.386 0.2178 1.5486 -0.3509 9683TIP3 H285624 3.404 4.872 13.448 -0.6779 1.2159 0.7585 9684TIP3 OH285625 4.113 6.315 11.399 0.3284 0.5689 -0.0749 9684TIP3 H185626 4.072 6.232 11.426 -0.9085 1.4348 0.8209 9684TIP3 H285627 4.182 6.329 11.463 1.5218 -0.4594 -1.0788 9685TIP3 OH285628 3.829 11.323 4.766 -0.3484 0.5314 0.7663 9685TIP3 H185629 3.746 11.358 4.733 -0.9310 -1.5108 -0.0486 9685TIP3 H285630 3.810 11.297 4.856 -0.3585 0.8407 0.8536 9686TIP3 OH285631 7.586 7.693 0.928 -0.5049 0.2312 -0.4265 9686TIP3 H185632 7.517 7.649 0.878 -0.5886 1.1997 -1.1999 9686TIP3 H285633 7.554 7.692 1.018 -0.2963 -1.6495 -0.3502 9687TIP3 OH285634 8.024 7.895 8.669 -0.1040 -0.1564 -0.1429 9687TIP3 H185635 8.105 7.887 8.720 -0.6378 -1.8815 0.4851 9687TIP3 H285636 8.036 7.835 8.596 0.9009 2.7058 -2.5500 9688TIP3 OH285637 5.351 0.055 9.455 -0.2780 -0.2428 0.2719 9688TIP3 H185638 5.380 0.008 9.377 -0.8960 -0.5528 0.2261 9688TIP3 H285639 5.370 -0.004 9.527 0.0076 -0.0831 0.3293 9689TIP3 OH285640 0.279 3.759 9.161 0.3026 -0.6306 0.3108 9689TIP3 H185641 0.232 3.812 9.096 1.2978 -0.7776 -0.5784 9689TIP3 H285642 0.324 3.824 9.216 -0.8743 -0.4936 1.1382 9690TIP3 OH285643 1.482 9.149 11.777 0.3938 0.1994 0.2626 9690TIP3 H185644 1.512 9.077 11.723 -1.0340 -0.5921 0.4664 9690TIP3 H285645 1.449 9.214 11.715 1.3927 0.5473 0.0909 9691TIP3 OH285646 0.885 0.231 5.199 -0.3248 -0.1501 -0.2205 9691TIP3 H185647 0.793 0.211 5.217 -0.4207 1.2483 1.0533 9691TIP3 H285648 0.889 0.326 5.199 0.8585 -0.1570 -1.8774 9692TIP3 OH285649 8.102 3.778 8.631 0.4419 -0.0444 0.1258 9692TIP3 H185650 8.028 3.827 8.596 1.4989 1.2081 -0.4505 9692TIP3 H285651 8.068 3.689 8.645 -0.7121 0.0681 -1.6933 9693TIP3 OH285652 3.583 11.508 10.567 0.5878 0.2604 0.2610 9693TIP3 H185653 3.526 11.561 10.511 0.0424 -1.0841 -0.5013 9693TIP3 H285654 3.669 11.513 10.524 -0.2040 -2.2493 -1.8593 9694TIP3 OH285655 10.046 6.221 9.018 0.4689 0.2886 -0.4202 9694TIP3 H185656 10.003 6.201 8.935 -0.7042 -0.2563 0.3041 9694TIP3 H285657 10.000 6.298 9.052 -0.2048 -0.5065 0.5238 9695TIP3 OH285658 9.918 3.382 12.238 -0.0664 0.0231 -0.3350 9695TIP3 H185659 10.013 3.386 12.242 -0.0613 -0.2848 -0.0883 9695TIP3 H285660 9.895 3.437 12.163 0.2542 0.7124 0.0642 9696TIP3 OH285661 8.847 9.594 0.264 -0.4114 -0.0694 -0.2320 9696TIP3 H185662 8.936 9.563 0.280 -0.8587 -0.5948 1.4653 9696TIP3 H285663 8.855 9.690 0.262 0.0027 -0.0342 1.4677 9697TIP3 OH285664 5.935 1.641 11.534 -0.7061 0.0021 -0.7444 9697TIP3 H185665 5.879 1.719 11.526 -0.8498 -0.0498 -0.2609 9697TIP3 H285666 5.895 1.590 11.604 0.5313 0.4715 0.3599 9698TIP3 OH285667 0.061 2.742 8.599 0.0981 -1.1708 -0.5434 9698TIP3 H185668 0.062 2.647 8.614 -1.7721 -1.6097 -2.5821 9698TIP3 H285669 0.020 2.752 8.513 0.6352 1.4946 -0.5799 9699TIP3 OH285670 10.871 0.500 11.536 -0.1149 0.2048 0.7977 9699TIP3 H185671 10.809 0.457 11.477 0.6276 0.3109 -0.0791 9699TIP3 H285672 10.949 0.444 11.533 1.2092 1.9819 -1.0371 9700TIP3 OH285673 9.773 1.220 8.349 -0.5532 0.1407 -0.4618 9700TIP3 H185674 9.683 1.244 8.324 -0.1769 0.0752 -1.9515 9700TIP3 H285675 9.828 1.283 8.303 0.2279 -0.6235 -0.5903 9701TIP3 OH285676 9.003 10.979 0.826 -0.0992 -0.5236 0.1832 9701TIP3 H185677 9.053 10.914 0.875 -0.0597 -2.3337 -2.0604 9701TIP3 H285678 9.065 11.013 0.761 -0.6821 0.2704 0.0272 9702TIP3 OH285679 7.858 1.393 9.966 0.3763 0.5394 0.6277 9702TIP3 H185680 7.879 1.451 10.039 0.0420 1.2912 0.1283 9702TIP3 H285681 7.887 1.440 9.889 0.4640 -0.1316 0.2434 9703TIP3 OH285682 11.132 4.879 9.908 0.1370 -0.7661 0.2988 9703TIP3 H185683 11.089 4.926 9.980 -0.7148 0.4437 -0.9399 9703TIP3 H285684 11.174 4.948 9.856 1.1874 -1.6687 -0.0853 9704TIP3 OH285685 7.327 1.070 10.150 -0.2329 0.4443 -0.1509 9704TIP3 H185686 7.353 1.096 10.061 0.5545 0.4254 0.0583 9704TIP3 H285687 7.324 0.974 10.147 0.2129 0.4230 -0.0568 9705TIP3 OH285688 9.988 9.445 3.261 -0.0141 -0.1353 -0.0337 9705TIP3 H185689 10.034 9.362 3.246 -1.7228 -1.1988 0.2500 9705TIP3 H285690 10.013 9.500 3.187 1.3294 -0.8071 -0.1203 9706TIP3 OH285691 7.001 1.144 10.003 0.1940 0.0704 -0.5348 9706TIP3 H185692 7.047 1.115 9.924 1.8565 1.1756 -0.0425 9706TIP3 H285693 7.052 1.220 10.033 -1.9916 1.3700 0.0797 9707TIP3 OH285694 0.495 1.738 9.868 0.6450 -0.4497 -0.2630 9707TIP3 H185695 0.570 1.679 9.869 0.9250 -0.1045 -0.3490 9707TIP3 H285696 0.444 1.716 9.946 0.4956 -1.1174 -0.5487 9708TIP3 OH285697 5.873 3.994 1.283 -0.2598 0.2280 0.7471 9708TIP3 H185698 5.796 4.033 1.241 -0.0492 0.4793 0.5910 9708TIP3 H285699 5.852 3.901 1.291 0.5166 -0.2552 -1.8471 9709TIP3 OH285700 6.618 8.275 10.329 0.2608 0.0298 -0.0045 9709TIP3 H185701 6.709 8.262 10.301 -0.0335 1.2575 -1.7201 9709TIP3 H285702 6.624 8.288 10.424 1.7737 -0.6659 0.0255 9710TIP3 OH285703 11.107 3.084 8.425 0.1577 -0.4498 0.2438 9710TIP3 H185704 11.054 3.015 8.465 -1.3821 -0.2667 -1.3290 9710TIP3 H285705 11.121 3.055 8.335 -0.2875 1.1110 -0.3709 9711TIP3 OH285706 6.075 10.698 2.284 0.1695 0.5900 0.2624 9711TIP3 H185707 6.111 10.771 2.234 1.4220 0.3872 0.8281 9711TIP3 H285708 6.040 10.739 2.363 -0.0458 0.6955 0.1113 9712TIP3 OH285709 5.347 1.062 8.883 0.0504 -0.7206 0.5482 9712TIP3 H185710 5.275 1.111 8.923 -1.5159 -2.5598 0.1349 9712TIP3 H285711 5.366 1.108 8.802 1.9581 1.9402 2.3250 9713TIP3 OH285712 0.054 11.017 9.431 0.4396 0.0482 -0.1202 9713TIP3 H185713 0.063 11.063 9.515 -2.1487 0.6601 -0.1085 9713TIP3 H285714 0.142 10.984 9.413 2.0338 3.3807 0.7842 9714TIP3 OH285715 9.508 9.242 9.843 -1.1685 0.2210 -0.2494 9714TIP3 H185716 9.517 9.251 9.938 -0.3273 1.9909 -0.4739 9714TIP3 H285717 9.596 9.257 9.808 -1.3665 -0.8874 -1.3081 9715TIP3 OH285718 1.502 2.420 0.289 -0.3060 -0.6130 -0.2304 9715TIP3 H185719 1.513 2.420 0.384 0.9230 -2.7502 -0.3140 9715TIP3 H285720 1.433 2.484 0.273 0.9871 1.4625 1.8847 9716TIP3 OH285721 1.163 7.695 0.444 -0.6281 -0.3845 0.3127 9716TIP3 H185722 1.070 7.717 0.441 -0.4254 0.4891 0.1888 9716TIP3 H285723 1.206 7.768 0.401 0.0220 -1.4750 -0.9681 9717TIP3 OH285724 6.886 0.909 11.959 0.0825 0.2331 -0.0640 9717TIP3 H185725 6.971 0.940 11.992 0.5733 -1.6842 0.5699 9717TIP3 H285726 6.823 0.938 12.025 0.3262 1.0132 -0.1569 9718TIP3 OH285727 2.200 3.476 10.028 0.4576 -0.2213 -0.2731 9718TIP3 H185728 2.259 3.410 9.991 0.8927 -0.0093 0.0436 9718TIP3 H285729 2.147 3.428 10.092 1.7441 0.0199 0.9967 9719TIP3 OH285730 7.099 5.188 0.943 -0.1271 -0.0702 -0.2400 9719TIP3 H185731 7.065 5.121 0.884 0.9300 0.3676 -1.4011 9719TIP3 H285732 7.022 5.238 0.970 -1.3655 -3.1515 2.6523 9720TIP3 OH285733 7.774 8.842 3.759 0.0225 -0.8215 -0.1001 9720TIP3 H185734 7.815 8.861 3.675 2.3353 1.8054 1.4561 9720TIP3 H285735 7.721 8.763 3.743 0.3017 -0.3995 -3.9530 9721TIP3 OH285736 10.224 4.133 10.554 -0.7553 0.1668 -0.1770 9721TIP3 H185737 10.172 4.105 10.478 -1.1993 0.3593 0.0532 9721TIP3 H285738 10.315 4.125 10.525 -0.9273 0.5897 -0.8551 9722TIP3 OH285739 3.746 7.573 13.087 0.1698 -0.3774 -0.3729 9722TIP3 H185740 3.783 7.568 12.999 1.4482 -0.0983 0.1283 9722TIP3 H285741 3.732 7.666 13.102 0.8657 -0.3424 0.0781 9723TIP3 OH285742 9.526 2.111 11.682 0.3243 0.6538 -0.2009 9723TIP3 H185743 9.480 2.060 11.748 0.0576 -0.7138 -1.3858 9723TIP3 H285744 9.610 2.132 11.722 0.0092 0.2073 0.7250 9724TIP3 OH285745 9.945 3.779 0.818 -0.4969 0.5933 -0.1943 9724TIP3 H185746 10.024 3.832 0.824 -1.0323 1.9605 -3.4270 9724TIP3 H285747 9.874 3.841 0.837 -0.9510 0.0385 -0.0637 9725TIP3 OH285748 9.408 10.243 1.877 -1.2641 0.2705 -0.2293 9725TIP3 H185749 9.345 10.173 1.862 -0.5108 -0.4652 -0.0591 9725TIP3 H285750 9.372 10.292 1.951 -0.3477 -1.8034 1.7390 9726TIP3 OH285751 8.127 4.651 3.754 -0.4335 0.7681 0.0757 9726TIP3 H185752 8.089 4.726 3.709 1.6798 1.1394 -1.2417 9726TIP3 H285753 8.220 4.654 3.730 0.0772 -1.1288 1.6083 9727TIP3 OH285754 5.547 4.590 1.191 0.0000 0.5391 -0.7618 9727TIP3 H185755 5.615 4.573 1.255 -1.2292 -0.5812 0.2831 9727TIP3 H285756 5.593 4.636 1.120 2.4668 -2.5470 -1.4094 9728TIP3 OH285757 10.290 3.231 12.872 -0.3950 0.1105 -0.3051 9728TIP3 H185758 10.348 3.156 12.856 -0.1534 0.1801 0.2135 9728TIP3 H285759 10.226 3.228 12.800 -0.6738 -0.8669 -0.0375 9729TIP3 OH285760 5.101 9.464 1.527 0.3787 -0.1479 -0.3349 9729TIP3 H185761 5.107 9.547 1.573 4.7209 1.6870 -3.5684 9729TIP3 H285762 5.160 9.406 1.574 -1.3083 -0.9445 0.8885 9730TIP3 OH285763 3.625 8.665 2.002 0.7305 -0.2901 0.4715 9730TIP3 H185764 3.595 8.650 1.913 1.7337 1.5516 -0.2448 9730TIP3 H285765 3.585 8.748 2.028 3.4992 1.2873 0.1602 9731TIP3 OH285766 2.104 2.708 0.196 -0.1469 -0.4718 -0.1040 9731TIP3 H185767 2.099 2.804 0.193 -0.1441 -0.4322 0.8122 9731TIP3 H285768 2.015 2.680 0.216 0.0271 -0.6005 0.5271 9732TIP3 OH285769 2.904 9.278 12.095 0.5343 -0.1730 -0.5051 9732TIP3 H185770 2.962 9.326 12.036 3.3584 -1.1314 1.2790 9732TIP3 H285771 2.879 9.343 12.162 1.7869 -0.3787 0.1854 9733TIP3 OH285772 2.610 1.258 11.975 -0.3882 0.1344 0.0150 9733TIP3 H185773 2.686 1.303 11.939 1.6349 -1.4831 1.9570 9733TIP3 H285774 2.557 1.328 12.014 1.1024 1.1610 0.2965 9734TIP3 OH285775 0.858 6.273 2.160 -0.0972 -0.1572 -0.0891 9734TIP3 H185776 0.840 6.208 2.093 -0.0698 -0.1243 -0.1285 9734TIP3 H285777 0.889 6.222 2.235 1.5373 -0.0767 -0.6726 9735TIP3 OH285778 1.726 0.354 4.024 -0.4385 0.1871 -0.1568 9735TIP3 H185779 1.742 0.268 4.062 0.4489 1.0275 1.4682 9735TIP3 H285780 1.635 0.352 3.996 -0.5288 -1.1473 0.1681 9736TIP3 OH285781 11.056 0.911 0.849 0.1656 0.3705 -0.1050 9736TIP3 H185782 10.990 0.974 0.877 -0.0161 0.2050 -0.1541 9736TIP3 H285783 11.005 0.837 0.815 0.3295 -0.6404 1.7294 9737TIP3 OH285784 9.918 2.565 11.113 -0.2354 -0.0690 -0.1509 9737TIP3 H185785 9.902 2.471 11.121 0.1534 0.0344 3.6254 9737TIP3 H285786 9.980 2.573 11.040 -1.3822 -2.5328 -1.4930 9738TIP3 OH285787 9.713 8.704 9.681 -0.0728 0.6050 0.1849 9738TIP3 H185788 9.681 8.787 9.716 1.1293 1.0962 0.1948 9738TIP3 H285789 9.808 8.717 9.672 0.0456 -0.5297 -0.4639 9739TIP3 OH285790 9.466 10.342 2.259 -0.4390 0.0799 -0.5235 9739TIP3 H185791 9.452 10.248 2.257 -0.8350 0.1457 -2.7464 9739TIP3 H285792 9.382 10.380 2.235 0.0852 0.9509 -1.0326 9740TIP3 OH285793 5.941 1.324 1.512 -0.4418 0.2188 0.2432 9740TIP3 H185794 5.927 1.267 1.436 0.8142 0.9812 -0.6018 9740TIP3 H285795 6.019 1.290 1.555 0.6372 1.5463 -0.5679 9741TIP3 OH285796 8.234 9.815 0.492 0.1675 -0.4902 0.3868 9741TIP3 H185797 8.162 9.757 0.514 0.2849 -0.2238 1.5639 9741TIP3 H285798 8.306 9.757 0.466 -0.7248 -0.7276 -1.7090 9742TIP3 OH285799 10.949 10.594 2.990 -0.0541 -0.0115 -0.7590 9742TIP3 H185800 11.021 10.612 2.929 -1.1923 -0.7488 -2.3970 9742TIP3 H285801 10.870 10.609 2.938 -1.1880 2.1286 1.3473 9743TIP3 OH285802 8.543 6.825 0.242 0.4774 -0.6732 -0.2216 9743TIP3 H185803 8.459 6.870 0.229 0.9809 0.7913 1.2740 9743TIP3 H285804 8.528 6.766 0.316 1.0093 0.3250 0.7023 9744TIP3 OH285805 6.401 1.980 10.989 -0.3054 0.3513 -0.2496 9744TIP3 H185806 6.332 2.013 11.046 0.1496 1.2787 -0.2121 9744TIP3 H285807 6.457 2.056 10.973 1.8577 -0.8033 1.3650 9745TIP3 OH285808 0.989 2.963 4.693 0.0133 -0.4483 -0.4635 9745TIP3 H185809 1.054 3.006 4.749 -0.1492 0.4853 -0.9636 9745TIP3 H285810 0.905 3.003 4.718 -0.1537 -0.5342 -0.8683 9746TIP3 OH285811 7.627 8.787 12.814 0.6532 0.3587 -0.4432 9746TIP3 H185812 7.715 8.750 12.805 0.4619 -0.3329 0.2880 9746TIP3 H285813 7.639 8.881 12.806 1.1245 0.1618 -2.6846 9747TIP3 OH285814 2.632 10.265 4.270 -0.1107 -0.1719 0.0248 9747TIP3 H185815 2.611 10.178 4.238 -1.4736 -0.0198 0.4594 9747TIP3 H285816 2.674 10.251 4.355 -0.2989 -0.3992 0.0788 9748TIP3 OH285817 2.635 5.047 0.501 -0.2962 -0.0955 0.1023 9748TIP3 H185818 2.626 4.965 0.550 -0.1632 -0.3049 -0.2249 9748TIP3 H285819 2.546 5.083 0.499 -0.2167 0.1839 0.9578 9749TIP3 OH285820 1.307 11.474 13.047 -0.2171 -0.2143 -0.3790 9749TIP3 H185821 1.351 11.536 12.988 -0.9174 -0.9773 -1.7535 9749TIP3 H285822 1.215 11.477 13.020 -0.5045 -0.7584 0.5331 9750TIP3 OH285823 3.323 10.669 1.208 0.1409 0.0208 -0.5214 9750TIP3 H185824 3.271 10.743 1.175 1.3457 1.7008 1.1271 9750TIP3 H285825 3.390 10.655 1.141 -0.8896 -0.5120 -1.4809 9751TIP3 OH285826 9.162 11.455 1.962 0.0687 0.3079 0.4977 9751TIP3 H185827 9.224 11.394 2.001 -1.2714 -0.2740 1.7939 9751TIP3 H285828 9.190 11.462 1.870 2.0361 0.0963 1.0310 9752TIP3 OH285829 7.130 3.991 0.655 -0.0559 -0.0606 0.2325 9752TIP3 H185830 7.052 3.972 0.602 -0.6027 1.5650 0.4045 9752TIP3 H285831 7.103 3.973 0.745 -0.0950 0.0888 0.2507 9753TIP3 OH285832 8.903 5.861 10.737 -0.3804 0.0107 -0.2801 9753TIP3 H185833 8.865 5.904 10.660 -2.2185 0.6289 0.9053 9753TIP3 H285834 8.940 5.780 10.703 -0.9169 0.3874 -1.8604 9754TIP3 OH285835 0.437 0.658 1.687 -0.1513 -0.1004 0.1116 9754TIP3 H185836 0.373 0.728 1.700 -1.3181 -0.8789 -1.1048 9754TIP3 H285837 0.477 0.677 1.602 -0.0788 -0.5905 0.0304 9755TIP3 OH285838 8.398 5.131 10.154 -0.3693 0.0775 -0.2240 9755TIP3 H185839 8.428 5.183 10.080 -1.2404 0.4144 -0.3593 9755TIP3 H285840 8.369 5.048 10.115 -1.8639 0.6621 -0.4441 9756TIP3 OH285841 8.077 5.107 12.712 0.0915 -0.5069 -0.1210 9756TIP3 H185842 8.159 5.149 12.683 0.0739 0.6565 1.3871 9756TIP3 H285843 8.103 5.018 12.734 1.1409 0.0132 0.9152 9757TIP3 OH285844 5.663 3.969 12.778 0.2255 -0.1620 0.0282 9757TIP3 H185845 5.702 3.946 12.863 -0.8016 1.2440 0.9053 9757TIP3 H285846 5.690 4.059 12.762 -0.5065 -0.0439 -0.6090 9758TIP3 OH285847 2.942 8.181 12.330 0.2609 0.1359 -0.2788 9758TIP3 H185848 2.915 8.264 12.371 -0.6057 0.7497 -1.9744 9758TIP3 H285849 3.031 8.199 12.298 0.2084 0.3017 -0.3362 9759TIP3 OH285850 11.629 0.496 13.054 0.3401 0.3368 0.0370 9759TIP3 H185851 11.555 0.556 13.062 0.0095 -0.1212 0.4338 9759TIP3 H285852 11.686 0.517 13.128 0.9266 1.1139 -0.6170 9760TIP3 OH285853 4.968 11.161 0.728 -0.5423 0.1775 0.0042 9760TIP3 H185854 5.001 11.176 0.816 0.3038 -1.9682 0.1169 9760TIP3 H285855 4.877 11.134 0.741 -0.5600 0.3126 0.1694 9761TIP3 OH285856 7.984 8.191 9.600 0.5164 -0.3193 0.2486 9761TIP3 H185857 8.073 8.185 9.636 0.5503 0.5729 0.3410 9761TIP3 H285858 7.937 8.246 9.662 -0.0194 -0.5206 0.0267 9762TIP3 OH285859 9.153 3.956 8.959 -0.8582 0.2360 -0.0477 9762TIP3 H185860 9.090 4.018 8.994 -1.3930 -0.2281 -0.1754 9762TIP3 H285861 9.130 3.873 9.000 2.1061 0.7193 3.0458 9763TIP3 OH285862 1.120 9.438 13.188 -0.3331 -0.5814 -0.0891 9763TIP3 H185863 1.060 9.396 13.250 0.2334 0.1018 0.9642 9763TIP3 H285864 1.064 9.491 13.132 -0.6883 1.0607 1.6818 9764TIP3 OH285865 10.539 3.360 0.719 -0.4418 0.2247 -0.0283 9764TIP3 H185866 10.538 3.366 0.815 0.0362 -1.3657 0.1010 9764TIP3 H285867 10.626 3.326 0.699 -0.7997 -0.1514 -0.9810 9765TIP3 OH285868 0.474 3.580 3.180 -0.4436 -0.7566 0.5819 9765TIP3 H185869 0.545 3.574 3.243 0.2211 -0.4396 -0.1129 9765TIP3 H285870 0.500 3.521 3.109 -0.6347 -0.2905 0.1136 9766TIP3 OH285871 9.696 1.924 10.291 0.2556 0.7945 0.0594 9766TIP3 H185872 9.766 1.956 10.348 1.8211 -0.8729 -0.8453 9766TIP3 H285873 9.641 1.872 10.349 -1.0134 3.0577 1.0367 9767TIP3 OH285874 1.351 2.816 10.461 -0.1702 -0.1895 -0.1233 9767TIP3 H185875 1.300 2.759 10.519 -0.2492 0.7038 0.7189 9767TIP3 H285876 1.395 2.877 10.520 -0.0815 0.6190 -1.0000 9768TIP3 OH285877 10.645 3.417 2.251 -0.5463 -0.4265 -0.7983 9768TIP3 H185878 10.633 3.378 2.337 -1.2181 2.5610 0.5811 9768TIP3 H285879 10.582 3.372 2.195 -1.4606 -1.1350 0.7474 9769TIP3 OH285880 4.540 10.228 10.258 0.0307 0.1020 -0.0578 9769TIP3 H185881 4.530 10.302 10.198 1.7955 0.1651 -0.3073 9769TIP3 H285882 4.455 10.184 10.256 -0.8040 1.6452 -0.5172 9770TIP3 OH285883 8.429 10.053 9.183 0.6673 0.6363 0.5432 9770TIP3 H185884 8.433 9.995 9.258 -2.1501 1.1911 1.2356 9770TIP3 H285885 8.439 9.995 9.107 0.4093 -0.3881 1.2690 9771TIP3 OH285886 9.293 9.268 9.678 0.2190 0.2053 0.1995 9771TIP3 H185887 9.285 9.180 9.641 -1.8214 0.7388 -0.7281 9771TIP3 H285888 9.383 9.271 9.712 1.4442 -1.1493 -2.5571 9772TIP3 OH285889 9.391 0.422 8.126 0.1686 0.2408 0.2662 9772TIP3 H185890 9.331 0.490 8.094 0.7238 0.9337 0.6653 9772TIP3 H285891 9.478 0.457 8.109 0.4664 -0.3825 0.4825 9773TIP3 OH285892 4.615 2.438 11.502 -0.2583 0.2334 0.1612 9773TIP3 H185893 4.566 2.365 11.464 2.0728 -1.4849 0.2498 9773TIP3 H285894 4.698 2.400 11.530 0.1181 2.4357 2.4788 9774TIP3 OH285895 8.430 8.788 2.811 0.0781 0.4660 0.1796 9774TIP3 H185896 8.440 8.822 2.722 -1.7601 -1.0826 -0.7247 9774TIP3 H285897 8.518 8.762 2.837 0.8488 2.0309 -0.6840 9775TIP3 OH285898 2.917 10.785 11.671 -0.3229 0.6123 -0.7747 9775TIP3 H185899 2.871 10.861 11.635 0.5694 1.3485 -0.4110 9775TIP3 H285900 2.933 10.729 11.596 -2.4817 -0.0565 -0.8084 9776TIP3 OH285901 3.036 5.928 9.960 0.0833 0.4632 0.7827 9776TIP3 H185902 2.984 6.006 9.981 1.1083 1.2125 0.6228 9776TIP3 H285903 3.027 5.918 9.866 0.4570 0.7625 0.7147 9777TIP3 OH285904 8.096 8.160 9.285 -0.6145 0.3227 0.0468 9777TIP3 H185905 8.169 8.217 9.307 0.9490 -1.6308 0.2084 9777TIP3 H285906 8.060 8.197 9.205 2.0738 0.0752 -1.3932 9778TIP3 OH285907 0.875 1.093 12.665 0.2975 0.1906 -0.2080 9778TIP3 H185908 0.932 1.114 12.590 1.1255 1.8179 0.8246 9778TIP3 H285909 0.915 1.014 12.703 -0.0001 -0.5204 -1.3038 9779TIP3 OH285910 5.765 9.830 11.474 0.1529 -0.0321 0.2089 9779TIP3 H185911 5.672 9.810 11.474 -0.1978 1.4977 1.3079 9779TIP3 H285912 5.803 9.764 11.533 -0.2009 -0.6801 -0.2668 9780TIP3 OH285913 0.510 7.629 9.721 -0.0673 -0.1015 -0.0415 9780TIP3 H185914 0.541 7.632 9.630 1.3666 -1.2761 0.3618 9780TIP3 H285915 0.428 7.679 9.720 -0.0198 0.0330 -1.9457 9781TIP3 OH285916 8.590 10.416 10.575 0.0435 -0.3493 0.0240 9781TIP3 H185917 8.498 10.400 10.554 0.3284 0.3773 -1.9824 9781TIP3 H285918 8.624 10.466 10.500 2.1858 -0.9539 0.5178 9782TIP3 OH285919 10.526 6.362 10.564 0.1371 0.3147 0.0067 9782TIP3 H185920 10.595 6.428 10.572 -0.6813 1.2120 -0.1567 9782TIP3 H285921 10.573 6.279 10.569 1.1171 0.8825 1.0427 9783TIP3 OH285922 3.020 7.282 12.729 -0.0774 0.0438 -0.0771 9783TIP3 H185923 2.966 7.357 12.704 -0.0948 0.4778 1.1970 9783TIP3 H285924 3.099 7.289 12.675 -1.9080 -1.5706 -3.2812 9784TIP3 OH285925 7.780 10.090 10.618 -0.5654 -0.7820 -0.1643 9784TIP3 H185926 7.852 10.035 10.647 0.1575 0.5072 0.5793 9784TIP3 H285927 7.727 10.105 10.696 -0.3360 0.1744 -0.1813 9785TIP3 OH285928 9.984 11.531 4.095 -0.4268 -0.4107 0.6456 9785TIP3 H185929 9.915 11.480 4.138 -1.5510 0.3092 -0.2538 9785TIP3 H285930 9.995 11.490 4.010 -0.6640 0.2580 0.2884 9786TIP3 OH285931 8.098 5.379 9.203 -0.1697 -0.3071 0.4111 9786TIP3 H185932 8.023 5.325 9.228 -0.6708 0.1504 -0.0700 9786TIP3 H285933 8.131 5.339 9.122 -1.1550 0.6675 -0.4966 9787TIP3 OH285934 4.778 6.440 10.356 -0.4205 -0.1329 -0.0198 9787TIP3 H185935 4.741 6.373 10.413 -1.3460 0.8019 0.5212 9787TIP3 H285936 4.707 6.503 10.342 1.1971 2.4101 2.0951 9788TIP3 OH285937 2.219 1.303 1.805 -0.4500 -0.4663 0.2089 9788TIP3 H185938 2.278 1.237 1.769 1.2038 -0.7923 3.2413 9788TIP3 H285939 2.245 1.384 1.763 -0.9909 -1.2878 -1.8635 9789TIP3 OH285940 6.659 10.920 2.824 -0.1750 -0.7344 0.0666 9789TIP3 H185941 6.677 10.931 2.730 -1.7855 0.4059 -0.1519 9789TIP3 H285942 6.640 10.827 2.834 0.2895 -0.9230 -0.6830 9790TIP3 OH285943 0.540 7.991 3.450 -0.2560 -0.7092 0.7016 9790TIP3 H185944 0.482 8.052 3.496 -1.4203 -1.4966 0.3117 9790TIP3 H285945 0.597 7.956 3.518 -1.6794 -1.5442 1.5112 9791TIP3 OH285946 10.424 4.384 12.664 -0.1996 0.0070 -0.3627 9791TIP3 H185947 10.375 4.367 12.744 -0.6152 1.1999 -0.3374 9791TIP3 H285948 10.360 4.423 12.605 0.3882 0.2698 -0.8362 9792TIP3 OH285949 9.183 2.047 11.111 -0.2762 0.4828 0.0270 9792TIP3 H185950 9.095 2.075 11.085 -0.3054 -0.2408 -0.7187 9792TIP3 H285951 9.187 2.061 11.205 -1.5626 -0.4310 0.2355 9793TIP3 OH285952 6.243 1.550 3.229 0.4635 -0.3190 0.0056 9793TIP3 H185953 6.322 1.598 3.255 1.0783 -1.7874 0.9268 9793TIP3 H285954 6.226 1.580 3.139 1.0970 1.2318 0.3677 9794TIP3 OH285955 4.175 8.762 11.343 -0.7792 -0.5183 -0.2769 9794TIP3 H185956 4.203 8.719 11.263 -0.3022 -1.1483 0.2214 9794TIP3 H285957 4.106 8.822 11.315 -1.8950 -2.0298 -0.9170 9795TIP3 OH285958 3.353 6.564 0.973 -0.2492 0.1473 0.4299 9795TIP3 H185959 3.340 6.639 0.916 2.7243 0.7027 0.2896 9795TIP3 H285960 3.297 6.580 1.049 -1.0160 1.5670 -0.4092 9796TIP3 OH285961 11.065 4.641 11.073 0.1545 0.0376 0.4281 9796TIP3 H185962 11.009 4.585 11.127 -1.3727 -0.7778 -1.8523 9796TIP3 H285963 11.006 4.708 11.039 -0.2523 -2.1385 -3.8798 9797TIP3 OH285964 10.385 10.625 0.493 -0.3350 0.1834 0.2687 9797TIP3 H185965 10.423 10.571 0.424 1.2716 1.4396 0.0935 9797TIP3 H285966 10.459 10.645 0.551 -0.8805 2.0200 0.4012 9798TIP3 OH285967 0.072 10.158 1.578 -0.5618 0.9282 0.0952 9798TIP3 H185968 0.149 10.196 1.536 -0.2564 0.5474 0.2990 9798TIP3 H285969 0.095 10.152 1.670 0.9509 -3.1532 -0.3148 9799TIP3 OH285970 7.710 7.148 10.541 -0.3233 -0.1214 -0.0496 9799TIP3 H185971 7.676 7.108 10.621 0.8541 0.3094 0.6934 9799TIP3 H285972 7.636 7.196 10.504 -0.5755 0.6999 1.4458 9800TIP3 OH285973 2.924 8.380 13.483 0.3905 -0.2264 -0.2778 9800TIP3 H185974 3.016 8.379 13.512 0.3844 0.4691 -0.2117 9800TIP3 H285975 2.924 8.328 13.402 1.3372 1.7329 -1.6316 9801TIP3 OH285976 9.143 10.380 2.481 0.0095 0.6090 -0.1064 9801TIP3 H185977 9.144 10.475 2.496 1.0365 0.6723 -0.4677 9801TIP3 H285978 9.232 10.360 2.451 0.1250 -0.6408 0.9901 9802TIP3 OH285979 3.278 2.317 0.835 0.1025 0.2113 0.4094 9802TIP3 H185980 3.224 2.392 0.811 -0.6278 -0.8358 -1.3909 9802TIP3 H285981 3.221 2.263 0.889 0.7987 1.1355 2.1668 9803TIP3 OH285982 8.480 8.233 10.118 -0.1284 -0.6759 0.3723 9803TIP3 H185983 8.408 8.172 10.127 -0.7943 -0.0328 -0.4224 9803TIP3 H285984 8.558 8.178 10.112 -0.8342 -1.5323 -1.6950 9804TIP3 OH285985 3.536 0.915 0.821 -0.0203 0.1323 -0.4822 9804TIP3 H185986 3.441 0.923 0.824 0.0203 1.2806 -1.2636 9804TIP3 H285987 3.556 0.913 0.727 0.7339 0.0389 -0.3242 9805TIP3 OH285988 3.403 5.144 11.937 0.3148 0.1599 -0.5383 9805TIP3 H185989 3.453 5.064 11.919 0.8692 0.4613 -0.3593 9805TIP3 H285990 3.351 5.123 12.014 -0.6701 -0.5170 -1.3547 9806TIP3 OH285991 6.228 6.965 12.373 -0.4242 0.4109 0.7017 9806TIP3 H185992 6.311 6.974 12.421 -1.4208 -0.8506 2.7642 9806TIP3 H285993 6.192 7.054 12.372 0.6716 0.8819 0.2281 9807TIP3 OH285994 9.698 2.164 2.413 0.2502 0.4723 -0.0113 9807TIP3 H185995 9.686 2.256 2.391 0.0026 1.1163 2.5394 9807TIP3 H285996 9.679 2.158 2.507 1.2642 -1.9883 0.1314 9808TIP3 OH285997 9.820 5.593 10.494 -0.2430 -0.2254 -0.7613 9808TIP3 H185998 9.772 5.561 10.570 0.6650 -0.0536 -0.0999 9808TIP3 H285999 9.906 5.552 10.500 0.3698 0.9834 -0.8191 9809TIP3 OH286000 8.741 1.448 13.309 0.6236 -0.3090 0.0943 9809TIP3 H186001 8.698 1.526 13.274 1.1368 0.0132 0.1630 9809TIP3 H286002 8.769 1.474 13.397 3.9203 0.6681 -1.0883 9810TIP3 OH286003 5.508 6.895 9.725 0.0340 0.2981 -0.0341 9810TIP3 H186004 5.570 6.833 9.687 0.4702 0.4857 0.3500 9810TIP3 H286005 5.558 6.937 9.796 -0.6443 0.1890 0.5217 9811TIP3 OH286006 10.264 4.317 1.934 0.3983 -0.4360 -0.4010 9811TIP3 H186007 10.300 4.405 1.922 0.5684 0.0910 2.8988 9811TIP3 H286008 10.177 4.321 1.895 0.6165 1.0438 -0.7907 9812TIP3 OH286009 2.498 8.934 11.417 0.0014 0.0717 0.4153 9812TIP3 H186010 2.451 9.017 11.402 -0.5761 -0.2078 0.6712 9812TIP3 H286011 2.519 8.903 11.329 -0.4548 0.1109 0.2898 9813TIP3 OH286012 8.851 1.565 12.568 0.4250 -0.5895 -0.1345 9813TIP3 H186013 8.926 1.597 12.518 -1.3144 1.2591 -1.7549 9813TIP3 H286014 8.827 1.638 12.624 -1.0562 -0.5583 -0.7698 9814TIP3 OH286015 5.894 8.760 11.702 0.1013 -0.3353 0.4358 9814TIP3 H186016 5.925 8.719 11.622 -1.6158 0.3277 -0.6371 9814TIP3 H286017 5.800 8.770 11.689 -0.1026 0.5074 2.2132 9815TIP3 OH286018 5.013 2.392 12.451 -0.5527 0.1486 -0.5524 9815TIP3 H186019 5.013 2.418 12.359 -0.8191 1.7850 -0.1110 9815TIP3 H286020 4.930 2.344 12.462 -2.2201 2.8263 -0.4450 9816TIP3 OH286021 8.963 2.215 2.386 0.4602 -0.4007 -0.0542 9816TIP3 H186022 8.928 2.304 2.392 -1.0820 -0.8681 -1.3456 9816TIP3 H286023 9.052 2.227 2.350 -0.2946 0.5682 -1.7473 9817TIP3 OH286024 1.877 11.470 9.273 0.0264 -0.0768 0.1581 9817TIP3 H186025 1.800 11.476 9.216 0.2160 1.2997 0.0104 9817TIP3 H286026 1.862 11.537 9.340 0.5604 -0.5867 0.7930 9818TIP3 OH286027 3.480 5.771 2.728 -0.1768 0.1732 0.1021 9818TIP3 H186028 3.557 5.747 2.677 -1.1446 -0.0768 -1.3074 9818TIP3 H286029 3.495 5.863 2.752 0.5156 0.1611 -0.2599 9819TIP3 OH286030 6.768 9.509 1.042 0.2727 0.4687 0.2367 9819TIP3 H186031 6.818 9.570 0.987 -1.4532 0.6367 -1.2143 9819TIP3 H286032 6.795 9.422 1.013 0.4625 0.5485 0.1751 9820TIP3 OH286033 0.444 4.408 12.363 0.2856 -0.2104 -0.5783 9820TIP3 H186034 0.483 4.335 12.315 -0.3043 -0.0644 -1.2880 9820TIP3 H286035 0.464 4.485 12.311 -0.7378 -0.1044 -0.8241 9821TIP3 OH286036 8.589 5.100 1.941 0.1283 -0.1082 0.0141 9821TIP3 H186037 8.651 5.062 2.004 -0.8701 0.0210 1.1078 9821TIP3 H286038 8.642 5.117 1.863 1.8676 1.5099 1.4499 9822TIP3 OH286039 2.753 9.924 4.855 0.9035 0.8987 0.6173 9822TIP3 H186040 2.733 9.832 4.870 2.2754 0.2157 -1.3568 9822TIP3 H286041 2.818 9.946 4.921 0.8074 0.3551 0.8967 9823TIP3 OH286042 10.948 2.456 4.202 -0.2088 -0.2842 -0.1153 9823TIP3 H186043 10.999 2.422 4.128 1.5483 0.8060 0.5332 9823TIP3 H286044 10.927 2.378 4.254 2.1852 -0.6540 0.4075 9824TIP3 OH286045 9.573 7.378 4.313 -0.0738 0.5096 0.1598 9824TIP3 H186046 9.623 7.380 4.232 -1.0132 -2.5726 -0.6602 9824TIP3 H286047 9.635 7.402 4.381 1.5552 0.2188 -1.1694 9825TIP3 OH286048 6.608 1.257 11.513 0.3807 -0.4367 0.3402 9825TIP3 H186049 6.613 1.343 11.556 -1.7801 -0.0044 -0.1773 9825TIP3 H286050 6.696 1.243 11.477 0.7590 1.5842 0.3689 9826TIP3 OH286051 6.523 7.396 9.698 -0.4781 0.7475 -0.3056 9826TIP3 H186052 6.550 7.304 9.695 0.4066 0.9525 0.7963 9826TIP3 H286053 6.528 7.419 9.791 1.3431 2.4934 -0.7875 9827TIP3 OH286054 9.018 11.261 9.162 0.4574 0.3958 -0.2575 9827TIP3 H186055 8.980 11.257 9.074 0.3368 -0.6412 -0.1650 9827TIP3 H286056 8.945 11.245 9.221 0.6844 0.2925 -0.0019 9828TIP3 OH286057 10.708 0.105 1.739 -0.0169 0.2107 0.0521 9828TIP3 H186058 10.716 0.200 1.738 0.7072 0.2079 2.0813 9828TIP3 H286059 10.660 0.085 1.659 -0.3000 2.2801 -0.3624 9829TIP3 OH286060 8.219 8.086 10.131 0.2792 0.1670 -0.0771 9829TIP3 H186061 8.149 8.119 10.075 1.2657 -0.4233 -1.7318 9829TIP3 H286062 8.180 8.012 10.178 -0.4931 0.5053 -0.1770 9830TIP3 OH286063 8.461 7.400 12.746 -0.1011 -0.1779 -0.3615 9830TIP3 H186064 8.546 7.411 12.705 -0.4529 0.9306 -0.8325 9830TIP3 H286065 8.401 7.382 12.674 -0.3318 -0.6105 -0.0717 9831TIP3 OH286066 5.718 10.928 0.674 0.0141 0.2046 -0.1534 9831TIP3 H186067 5.745 10.936 0.765 -2.5328 0.4117 0.6710 9831TIP3 H286068 5.623 10.940 0.676 -0.3850 -1.7229 -2.5971 9832TIP3 OH286069 10.612 2.687 11.685 -1.2191 0.1712 0.6363 9832TIP3 H186070 10.646 2.646 11.765 0.9085 1.9339 0.7525 9832TIP3 H286071 10.524 2.715 11.708 -0.7806 0.3040 2.2880 9833TIP3 OH286072 10.640 4.325 10.710 -0.2501 0.0692 -0.9083 9833TIP3 H186073 10.579 4.336 10.637 -1.9496 -0.1917 0.3792 9833TIP3 H286074 10.644 4.230 10.723 -0.9397 0.1462 0.0494 9834TIP3 OH286075 9.137 9.636 9.287 -0.1332 0.1691 -0.2623 9834TIP3 H186076 9.171 9.641 9.197 -0.1925 -1.6870 -0.4369 9834TIP3 H286077 9.101 9.547 9.293 -0.3702 0.3642 1.5226 9835TIP3 OH286078 7.142 11.355 11.203 -0.0426 -0.2904 -0.5117 9835TIP3 H186079 7.193 11.336 11.125 -2.2829 -1.4730 -1.8044 9835TIP3 H286080 7.074 11.287 11.204 -1.8680 1.4455 0.8056 9836TIP3 OH286081 1.022 3.195 0.094 0.2229 0.1375 0.3841 9836TIP3 H186082 1.057 3.117 0.051 1.4600 0.7917 0.1691 9836TIP3 H286083 0.955 3.161 0.154 -1.3239 -0.8388 -1.7559 9837TIP3 OH286084 0.598 11.021 12.789 0.0440 -0.9541 -0.0563 9837TIP3 H186085 0.541 11.042 12.715 -0.2884 -2.2715 -0.1952 9837TIP3 H286086 0.549 11.048 12.867 -1.0289 -2.5596 -0.1379 9838TIP3 OH286087 6.476 2.230 4.878 -0.8008 0.5696 -0.8088 9838TIP3 H186088 6.513 2.309 4.917 -1.3329 0.1254 0.6715 9838TIP3 H286089 6.552 2.177 4.854 -0.4487 1.3188 -1.3741 9839TIP3 OH286090 7.940 8.026 0.907 -0.3324 0.0630 -0.0373 9839TIP3 H186091 8.018 8.000 0.859 -1.0209 0.1623 -1.2283 9839TIP3 H286092 7.964 8.112 0.945 -0.3448 0.7789 -1.5884 9840TIP3 OH286093 9.440 6.799 9.601 0.3160 -0.4561 -0.3881 9840TIP3 H186094 9.430 6.735 9.531 -1.2828 0.2430 -0.8396 9840TIP3 H286095 9.352 6.809 9.637 0.8625 0.2107 0.8244 9841TIP3 OH286096 11.346 11.481 4.045 0.0317 0.5573 -0.1993 9841TIP3 H186097 11.358 11.532 3.965 -1.7270 0.3344 -0.6438 9841TIP3 H286098 11.272 11.424 4.027 0.3548 -0.3731 1.1853 9842TIP3 OH286099 7.389 10.611 10.469 0.3238 -0.7607 -0.8744 9842TIP3 H186100 7.464 10.668 10.451 -0.4756 1.3409 1.7574 9842TIP3 H286101 7.424 10.541 10.523 0.5136 0.0047 0.0213 9843TIP3 OH286102 0.464 9.988 1.985 0.1943 -0.1106 -0.1555 9843TIP3 H186103 0.550 10.027 1.999 0.7440 -1.1351 -0.5714 9843TIP3 H286104 0.415 10.054 1.935 0.4412 0.8155 0.7916 9844TIP3 OH286105 11.218 1.778 0.977 -0.2003 0.2212 0.3792 9844TIP3 H186106 11.134 1.824 0.973 0.1485 0.7883 -1.7688 9844TIP3 H286107 11.200 1.691 0.944 -0.3830 -0.5090 2.2570 9845TIP3 OH286108 0.161 4.690 12.346 0.2478 0.0277 0.2317 9845TIP3 H186109 0.128 4.774 12.378 -0.9934 -0.6360 0.7354 9845TIP3 H286110 0.100 4.665 12.277 0.5678 -0.5131 0.1402 9846TIP3 OH286111 7.482 0.871 9.082 0.8322 -0.1799 0.5439 9846TIP3 H186112 7.508 0.855 8.991 1.6310 -0.8487 0.8765 9846TIP3 H286113 7.399 0.825 9.093 -0.0786 1.2067 -0.2777 9847TIP3 OH286114 0.704 1.712 1.622 0.0194 -0.1443 0.4253 9847TIP3 H186115 0.627 1.753 1.585 0.3008 0.9379 1.0134 9847TIP3 H286116 0.694 1.721 1.716 1.5500 1.3567 0.4922 9848TIP3 OH286117 3.761 1.169 3.936 0.1589 0.3587 -0.5674 9848TIP3 H186118 3.693 1.227 3.969 0.1409 0.0708 -0.0882 9848TIP3 H286119 3.830 1.171 4.002 0.2052 -0.0792 -0.5941 9849TIP3 OH286120 5.346 10.396 11.678 -0.4553 -0.0277 -0.1926 9849TIP3 H186121 5.420 10.423 11.624 0.1090 -0.9353 0.1020 9849TIP3 H286122 5.374 10.313 11.718 -0.2442 1.2753 2.6368 9850TIP3 OH286123 10.863 3.729 1.967 0.3276 -0.2262 0.4257 9850TIP3 H186124 10.839 3.791 1.898 1.4476 1.1182 1.2007 9850TIP3 H286125 10.958 3.731 1.969 0.3247 -0.4227 1.8496 9851TIP3 OH286126 9.897 3.993 11.376 0.5994 -0.4371 -0.1537 9851TIP3 H186127 9.910 4.081 11.340 1.2545 -0.3792 0.2135 9851TIP3 H286128 9.973 3.943 11.347 0.2608 -0.8683 -0.3076 9852TIP3 OH286129 3.132 5.387 4.598 0.4562 0.1159 -0.5853 9852TIP3 H186130 3.223 5.396 4.571 1.1809 1.1009 1.8613 9852TIP3 H286131 3.126 5.439 4.679 -1.8213 -1.3346 0.2834 9853TIP3 OH286132 8.212 8.093 8.572 0.3285 0.9982 -0.5172 9853TIP3 H186133 8.290 8.142 8.598 0.6997 -0.8452 2.2791 9853TIP3 H286134 8.228 8.069 8.480 3.5897 -0.1574 0.2138 9854TIP3 OH286135 11.229 3.248 12.317 0.5989 -0.1584 -0.4006 9854TIP3 H186136 11.262 3.196 12.243 -0.2308 -0.7570 -0.3645 9854TIP3 H286137 11.192 3.183 12.377 2.6865 0.1518 1.3383 9855TIP3 OH286138 6.788 4.175 3.814 0.7712 -0.0611 0.3742 9855TIP3 H186139 6.716 4.157 3.875 1.2248 0.4554 1.0772 9855TIP3 H286140 6.787 4.100 3.754 0.1140 -0.4238 0.8192 9856TIP3 OH286141 1.300 4.154 9.018 -0.2899 -0.4894 -0.0021 9856TIP3 H186142 1.228 4.096 9.045 -0.6193 -0.0573 0.0438 9856TIP3 H286143 1.367 4.094 8.985 -1.0280 -0.8477 -0.9006 9857TIP3 OH286144 7.099 8.897 1.508 0.1044 0.3671 0.4377 9857TIP3 H186145 7.153 8.974 1.491 2.1238 -0.7715 1.3354 9857TIP3 H286146 7.126 8.833 1.441 2.4145 -1.3586 2.7841 9858TIP3 OH286147 3.396 11.035 0.904 -0.6934 0.2748 0.4386 9858TIP3 H186148 3.409 11.111 0.960 0.6530 0.7133 -0.4249 9858TIP3 H286149 3.411 11.067 0.815 1.1439 -1.2042 0.1432 9859TIP3 OH286150 9.338 3.756 10.793 -0.2538 -0.2282 -0.6913 9859TIP3 H186151 9.254 3.801 10.800 -0.9247 -1.5600 0.4036 9859TIP3 H286152 9.363 3.767 10.701 -1.7124 0.0531 -1.0934 9860TIP3 OH286153 0.672 11.298 10.327 -0.9810 0.1974 -0.2142 9860TIP3 H186154 0.673 11.392 10.310 -0.4572 -0.3229 -4.0738 9860TIP3 H286155 0.762 11.269 10.311 -1.7389 -1.2904 -2.2397 9861TIP3 OH286156 1.001 4.576 1.315 -0.6851 -0.2077 -0.2050 9861TIP3 H186157 0.952 4.634 1.374 1.5031 -0.0671 1.6042 9861TIP3 H286158 1.006 4.625 1.232 -1.8122 0.6557 0.2227 9862TIP3 OH286159 2.734 8.684 11.581 -0.1125 0.3311 0.1196 9862TIP3 H186160 2.726 8.675 11.486 -1.6214 0.6308 0.1891 9862TIP3 H286161 2.743 8.778 11.595 1.0606 0.2124 0.2328 9863TIP3 OH286162 3.700 7.964 10.037 -0.2420 0.1031 -1.0039 9863TIP3 H186163 3.758 8.033 10.004 0.7543 -0.1470 0.1724 9863TIP3 H286164 3.669 7.996 10.121 0.7103 -1.1037 -0.1510 9864TIP3 OH286165 1.052 1.119 11.807 0.3261 -0.0221 0.1683 9864TIP3 H186166 1.134 1.085 11.772 0.6735 -2.2232 2.8420 9864TIP3 H286167 0.985 1.088 11.746 1.0538 -2.4108 0.4968 9865TIP3 OH286168 0.820 10.559 12.914 0.2000 0.3887 -0.7473 9865TIP3 H186169 0.878 10.561 12.991 1.0219 1.1103 -1.3710 9865TIP3 H286170 0.824 10.648 12.879 -1.8676 0.6565 -0.3994 9866TIP3 OH286171 2.949 0.839 9.405 -0.1147 -0.5635 0.2391 9866TIP3 H186172 2.944 0.777 9.332 -1.1943 -0.9490 0.6255 9866TIP3 H286173 2.872 0.820 9.458 0.4612 -0.0453 1.2914 9867TIP3 OH286174 3.269 9.572 0.823 0.4514 -0.2529 0.4963 9867TIP3 H186175 3.339 9.558 0.887 1.8725 -0.5649 -1.0639 9867TIP3 H286176 3.197 9.517 0.854 1.2711 -0.7601 1.5674 9868TIP3 OH286177 8.991 3.863 10.569 -0.7745 -0.2576 0.0939 9868TIP3 H186178 8.960 3.945 10.531 -2.1563 -0.5681 0.5055 9868TIP3 H286179 8.913 3.823 10.607 -0.6335 -2.9077 -2.1477 9869TIP3 OH286180 10.149 2.493 10.536 0.3196 -0.0514 0.7404 9869TIP3 H186181 10.197 2.540 10.604 0.6381 0.6238 0.0618 9869TIP3 H286182 10.214 2.478 10.467 -0.0174 -0.6667 0.5489 9870TIP3 OH286183 10.927 1.444 4.515 0.3525 0.0734 -0.5849 9870TIP3 H186184 10.902 1.488 4.597 -0.8684 -0.0928 -0.8372 9870TIP3 H286185 10.980 1.370 4.543 -0.6350 -0.3895 0.1277 9871TIP3 OH286186 3.116 8.044 1.276 -0.8139 0.4438 -0.3327 9871TIP3 H186187 3.096 8.062 1.368 0.2269 -1.6143 0.3678 9871TIP3 H286188 3.052 7.978 1.250 0.9462 -1.5395 0.0408 9872TIP3 OH286189 8.131 8.845 8.997 -0.1883 0.7954 -0.4685 9872TIP3 H186190 8.192 8.805 8.935 0.1521 0.9668 -0.2476 9872TIP3 H286191 8.106 8.773 9.055 -1.2066 0.4235 -1.3436 9873TIP3 OH286192 10.827 10.005 3.306 0.8894 0.6554 0.1238 9873TIP3 H186193 10.891 10.059 3.259 1.3250 0.4120 0.4210 9873TIP3 H286194 10.742 10.038 3.279 1.1165 0.2433 -1.1587 9874TIP3 OH286195 7.767 9.377 1.503 -0.2217 -0.6162 0.1589 9874TIP3 H186196 7.705 9.369 1.575 -1.0255 -1.7190 -0.6234 9874TIP3 H286197 7.716 9.415 1.432 0.0152 -1.3965 -0.4463 9875TIP3 OH286198 5.915 8.901 12.775 -0.6823 -0.3984 -0.2038 9875TIP3 H186199 5.929 8.929 12.684 1.3673 -0.6256 -0.0207 9875TIP3 H286200 5.967 8.962 12.827 0.1372 -1.7137 0.5909 9876TIP3 OH286201 1.878 5.569 3.942 0.0565 -0.0307 0.1170 9876TIP3 H186202 1.800 5.515 3.924 -0.7580 1.3552 -0.6652 9876TIP3 H286203 1.938 5.509 3.985 -1.5068 -1.1179 0.9034 9877TIP3 OH286204 2.278 1.652 1.245 0.0958 -0.3721 0.0764 9877TIP3 H186205 2.190 1.645 1.282 -0.0974 -0.6780 -0.4299 9877TIP3 H286206 2.335 1.607 1.308 0.2285 1.6430 1.4836 9878TIP3 OH286207 5.806 3.516 10.879 0.0432 -0.3555 -0.1328 9878TIP3 H186208 5.890 3.551 10.908 -0.1151 -0.7373 0.8007 9878TIP3 H286209 5.773 3.581 10.817 -1.0002 2.0240 2.7100 9879TIP3 OH286210 3.709 2.222 11.908 0.2764 -0.6527 -0.1053 9879TIP3 H186211 3.711 2.158 11.979 2.4016 -2.2681 -1.4886 9879TIP3 H286212 3.660 2.179 11.838 -0.7942 0.4630 -0.0909 9880TIP3 OH286213 10.542 2.890 10.301 -0.5368 0.0214 -0.1111 9880TIP3 H186214 10.519 2.884 10.394 -0.2893 -0.3604 -0.0694 9880TIP3 H286215 10.532 2.800 10.268 -2.1278 0.4202 -0.8270 9881TIP3 OH286216 9.812 10.237 11.992 0.1604 0.0392 -0.8426 9881TIP3 H186217 9.754 10.266 12.063 -1.1567 -0.0863 -1.8221 9881TIP3 H286218 9.900 10.241 12.029 -0.3627 1.3514 0.3420 9882TIP3 OH286219 0.720 9.659 12.286 -0.6696 0.3851 0.6471 9882TIP3 H186220 0.747 9.697 12.202 -0.9047 -1.3401 -0.2566 9882TIP3 H286221 0.743 9.725 12.351 -2.3695 2.6912 -0.9290 9883TIP3 OH286222 8.333 5.227 1.682 -0.1513 -0.1500 -0.6268 9883TIP3 H186223 8.332 5.323 1.678 -2.3728 -0.1528 -1.5933 9883TIP3 H286224 8.278 5.206 1.756 0.9222 -0.7100 0.0321 9884TIP3 OH286225 0.329 0.288 11.731 -0.1551 -0.2172 0.1334 9884TIP3 H186226 0.300 0.378 11.718 -0.1731 -0.1607 0.5459 9884TIP3 H286227 0.322 0.248 11.645 -0.0088 0.2163 -0.0830 9885TIP3 OH286228 10.073 10.114 12.078 -0.4799 -0.1372 -0.3490 9885TIP3 H186229 10.138 10.070 12.133 -0.0193 2.0889 1.0261 9885TIP3 H286230 10.123 10.180 12.031 -1.3238 -0.2861 -1.4915 9886TIP3 OH286231 4.328 9.551 2.012 -0.1636 -0.2356 -0.1777 9886TIP3 H186232 4.286 9.622 2.060 0.0255 -0.0588 -0.2743 9886TIP3 H286233 4.300 9.472 2.057 0.7884 -0.0189 0.8371 9887TIP3 OH286234 6.411 2.784 0.489 -0.1624 -0.6241 -0.3027 9887TIP3 H186235 6.405 2.786 0.584 0.0177 0.0096 -0.3018 9887TIP3 H286236 6.479 2.719 0.470 0.2548 -0.2849 0.0201 9888TIP3 OH286237 0.555 9.859 11.389 0.3827 -0.0052 0.0989 9888TIP3 H186238 0.609 9.861 11.468 0.6471 -0.8568 -0.0582 9888TIP3 H286239 0.525 9.950 11.379 1.1459 0.3176 0.6217 9889TIP3 OH286240 7.561 10.649 0.726 0.2166 -0.2170 -0.1978 9889TIP3 H186241 7.494 10.585 0.750 -0.4814 0.3918 -0.4783 9889TIP3 H286242 7.625 10.645 0.797 -0.9453 0.3559 0.9213 9890TIP3 OH286243 4.616 2.300 0.307 -0.3489 0.4474 -0.7993 9890TIP3 H186244 4.698 2.349 0.309 0.1528 -0.2994 -1.8583 9890TIP3 H286245 4.615 2.259 0.220 -1.8027 0.3647 -0.7674 9891TIP3 OH286246 11.362 0.865 9.661 0.6339 -0.1123 0.0133 9891TIP3 H186247 11.433 0.805 9.683 2.3618 1.1739 -1.7509 9891TIP3 H286248 11.391 0.950 9.692 0.6637 0.7304 -2.1647 9892TIP3 OH286249 11.166 1.650 3.193 -0.4143 -0.8761 -0.9008 9892TIP3 H186250 11.160 1.698 3.110 0.1538 0.6075 -0.1208 9892TIP3 H286251 11.171 1.558 3.167 2.1984 -0.3412 -2.6808 9893TIP3 OH286252 3.069 11.164 10.036 0.2793 0.4031 0.1569 9893TIP3 H186253 3.043 11.254 10.017 -1.8472 -0.2300 -0.1159 9893TIP3 H286254 2.987 11.115 10.042 1.3751 -1.5216 0.3518 9894TIP3 OH286255 2.120 4.585 11.982 -0.1955 -0.0532 0.7271 9894TIP3 H186256 2.059 4.511 11.976 -0.1031 -0.0309 -0.7226 9894TIP3 H286257 2.064 4.662 11.973 -0.1990 0.0475 1.5203 9895TIP3 OH286258 1.808 2.366 10.268 0.0476 0.2608 -0.3159 9895TIP3 H186259 1.714 2.369 10.250 0.1602 1.9103 -0.7881 9895TIP3 H286260 1.817 2.400 10.357 0.1170 -1.1699 0.2583 9896TIP3 OH286261 3.283 9.726 13.223 -0.1009 0.2090 0.4905 9896TIP3 H186262 3.321 9.732 13.310 1.2652 0.0753 -0.0799 9896TIP3 H286263 3.237 9.642 13.222 -0.5898 0.4579 1.2450 9897TIP3 OH286264 2.205 10.580 10.162 0.9027 -0.0799 0.1981 9897TIP3 H186265 2.203 10.596 10.067 0.5023 -0.2843 0.1705 9897TIP3 H286266 2.297 10.593 10.186 0.5807 2.5802 0.2309 9898TIP3 OH286267 4.146 5.701 9.676 0.3966 0.3867 0.5540 9898TIP3 H186268 4.204 5.662 9.742 -0.8548 0.3327 1.6589 9898TIP3 H286269 4.058 5.689 9.711 -0.3610 -0.2135 -1.4557 9899TIP3 OH286270 11.101 4.444 9.301 -0.1026 0.0344 -0.2536 9899TIP3 H186271 11.122 4.352 9.316 0.4662 -0.0863 -1.6579 9899TIP3 H286272 11.033 4.442 9.234 -0.3284 0.6308 -0.0451 9900TIP3 OH286273 4.316 6.007 10.379 -0.4450 0.0340 0.7867 9900TIP3 H186274 4.335 5.981 10.289 1.5007 0.7080 0.9609 9900TIP3 H286275 4.286 5.927 10.421 2.7709 -1.3980 0.6181 9901TIP3 OH286276 3.564 0.373 10.345 -0.3608 1.0708 0.1975 9901TIP3 H186277 3.608 0.403 10.424 0.4100 0.9329 -0.1753 9901TIP3 H286278 3.635 0.350 10.284 -0.9124 -0.9155 0.2308 9902TIP3 OH286279 8.079 11.158 12.182 -0.4000 0.1638 0.9702 9902TIP3 H186280 8.009 11.222 12.167 -1.2465 -0.1461 3.1926 9902TIP3 H286281 8.064 11.091 12.115 0.1203 1.9242 -0.9898 9903TIP3 OH286282 9.053 1.860 0.597 0.4761 -0.5536 -0.2823 9903TIP3 H186283 9.016 1.833 0.680 1.3454 -0.8177 0.0345 9903TIP3 H286284 8.978 1.889 0.545 -0.2653 -1.8014 0.0444 9904TIP3 OH286285 2.968 3.236 11.092 0.3625 0.8590 -0.4011 9904TIP3 H186286 3.059 3.245 11.121 -0.0993 1.0672 1.1002 9904TIP3 H286287 2.935 3.326 11.088 0.5177 0.8717 -2.0622 9905TIP3 OH286288 3.446 4.470 9.924 1.3843 0.3015 -0.1419 9905TIP3 H186289 3.405 4.423 9.851 2.2754 0.8504 -1.0233 9905TIP3 H286290 3.374 4.488 9.985 0.8470 -1.2164 -0.3073 9906TIP3 OH286291 0.864 11.591 9.705 -0.1730 -0.1115 0.3388 9906TIP3 H186292 0.797 11.601 9.772 0.4964 -0.2337 1.0356 9906TIP3 H286293 0.872 11.678 9.665 0.3290 0.2881 1.2926 9907TIP3 OH286294 9.499 2.704 10.471 -0.0186 -0.5060 -0.0315 9907TIP3 H186295 9.452 2.787 10.463 0.6943 0.0751 1.4313 9907TIP3 H286296 9.567 2.721 10.537 0.2499 -2.2063 0.1802 9908TIP3 OH286297 8.418 6.106 12.591 -0.0231 -0.2481 0.7662 9908TIP3 H186298 8.336 6.132 12.632 -0.6963 -0.7701 -0.2090 9908TIP3 H286299 8.414 6.143 12.503 0.7225 -0.3943 0.6602 9909TIP3 OH286300 11.507 11.094 13.257 -0.1399 -0.2446 -0.3548 9909TIP3 H186301 11.496 11.043 13.338 -0.3557 -0.8658 -0.7674 9909TIP3 H286302 11.445 11.167 13.267 -0.6649 -0.6955 -0.2570 9910TIP3 OH286303 0.109 1.184 0.775 -0.5147 0.3947 0.4714 9910TIP3 H186304 0.052 1.221 0.708 -0.9134 -2.4424 -0.9115 9910TIP3 H286305 0.058 1.188 0.856 -0.9809 1.6552 0.1409 9911TIP3 OH286306 0.086 9.183 13.385 0.0209 0.3439 0.3728 9911TIP3 H186307 0.117 9.139 13.464 -3.3475 0.9692 2.2611 9911TIP3 H286308 0.084 9.276 13.408 -1.1258 0.5234 -0.3783 9912TIP3 OH286309 9.566 8.512 11.063 0.5762 0.3886 0.1572 9912TIP3 H186310 9.501 8.516 11.133 -0.3157 -1.0205 -0.5456 9912TIP3 H286311 9.635 8.455 11.097 -0.0273 -0.5833 -0.2325 9913TIP3 OH286312 3.877 10.444 2.870 1.1424 0.1426 -0.1729 9913TIP3 H186313 3.865 10.539 2.864 -1.1161 -0.0075 0.8163 9913TIP3 H286314 3.821 10.408 2.802 -0.5605 -0.5177 1.4761 9914TIP3 OH286315 1.465 3.554 9.783 -0.4714 -0.0383 -0.8945 9914TIP3 H186316 1.378 3.527 9.812 -0.1095 -0.6295 -0.3354 9914TIP3 H286317 1.455 3.646 9.760 -0.7990 0.4723 1.1161 9915TIP3 OH286318 9.818 3.040 1.107 -0.1002 0.4143 0.3042 9915TIP3 H186319 9.767 3.042 1.188 -2.1691 0.5882 -0.9382 9915TIP3 H286320 9.836 2.947 1.092 0.1845 0.3720 0.8697 9916TIP3 OH286321 4.039 3.478 9.823 -0.0988 0.3798 0.2423 9916TIP3 H186322 3.993 3.425 9.888 2.2850 -3.3696 -0.7991 9916TIP3 H286323 3.971 3.503 9.760 -1.6417 0.1871 1.7445 9917TIP3 OH286324 1.458 11.186 0.211 -0.2097 0.3018 0.1335 9917TIP3 H186325 1.546 11.222 0.219 0.4209 -1.2518 0.6022 9917TIP3 H286326 1.400 11.260 0.229 1.0372 0.7339 2.9500 9918TIP3 OH286327 4.213 4.758 13.270 -0.1308 -0.0245 -0.2591 9918TIP3 H186328 4.293 4.722 13.308 -0.2361 0.3442 0.3065 9918TIP3 H286329 4.229 4.852 13.264 -0.3186 -0.0127 -0.6463 9919TIP3 OH286330 11.318 1.958 4.239 -0.4135 -0.3352 -0.2335 9919TIP3 H186331 11.381 1.955 4.311 -1.1927 -0.8617 0.4391 9919TIP3 H286332 11.345 1.887 4.180 0.6461 0.5441 -0.8405 9920TIP3 OH286333 9.701 7.371 1.208 0.2083 -0.1108 0.0981 9920TIP3 H186334 9.727 7.462 1.195 -1.5151 0.5311 0.9082 9920TIP3 H286335 9.709 7.357 1.303 -0.1527 -0.5887 0.0617 9921TIP3 OH286336 10.063 3.256 8.901 0.1263 0.3935 0.1824 9921TIP3 H186337 10.085 3.173 8.942 -0.2111 0.7652 1.1538 9921TIP3 H286338 10.035 3.233 8.813 -1.8096 -0.7582 1.0358 9922TIP3 OH286339 2.465 5.626 2.109 0.0236 0.6053 -0.1439 9922TIP3 H186340 2.502 5.634 2.021 -0.0040 -1.4533 -0.3878 9922TIP3 H286341 2.541 5.609 2.165 -0.2450 -1.2665 -0.2892 9923TIP3 OH286342 9.049 3.964 0.232 0.0351 0.0918 0.0719 9923TIP3 H186343 8.994 4.012 0.295 -1.9748 -1.4116 -0.4306 9923TIP3 H286344 9.041 4.013 0.151 -1.6450 -0.7683 -0.3225 9924TIP3 OH286345 1.859 2.174 13.548 0.2322 0.5155 0.2585 9924TIP3 H186346 1.829 2.096 13.593 -1.8342 1.3345 0.4281 9924TIP3 H286347 1.814 2.246 13.593 -0.2547 1.5257 -1.7188 9925TIP3 OH286348 9.381 8.455 12.107 0.2538 0.0383 0.0146 9925TIP3 H186349 9.341 8.507 12.037 -2.5104 -1.5087 0.3029 9925TIP3 H286350 9.437 8.392 12.061 1.2308 1.2795 -0.5288 9926TIP3 OH286351 10.841 4.440 11.141 -0.2077 0.3577 -0.2580 9926TIP3 H186352 10.807 4.452 11.229 -1.2290 2.4846 -0.8650 9926TIP3 H286353 10.770 4.469 11.084 0.8583 0.1917 -1.7365 9927TIP3 OH286354 -0.004 2.757 3.777 0.3946 0.6767 -0.2151 9927TIP3 H186355 0.016 2.699 3.704 1.6123 0.1738 0.4784 9927TIP3 H286356 0.077 2.806 3.790 -0.1551 1.5083 0.1311 9928TIP3 OH286357 2.295 2.148 12.869 0.2521 -0.9064 0.2667 9928TIP3 H186358 2.234 2.160 12.942 0.2390 0.0533 0.1172 9928TIP3 H286359 2.379 2.180 12.902 0.5263 -1.6071 0.2572 9929TIP3 OH286360 1.479 7.166 2.514 -0.0368 0.5891 -0.0318 9929TIP3 H186361 1.568 7.134 2.501 0.1138 0.5963 0.9155 9929TIP3 H286362 1.489 7.259 2.533 -0.3443 0.8431 -1.0535 9930TIP3 OH286363 0.142 10.885 0.456 0.0725 -0.0405 -0.3287 9930TIP3 H186364 0.187 10.920 0.533 1.1086 -0.0009 -0.9226 9930TIP3 H286365 0.054 10.864 0.487 1.5207 -3.7981 1.9653 9931TIP3 OH286366 9.662 2.470 9.175 0.0647 0.1865 0.1923 9931TIP3 H186367 9.734 2.442 9.231 -0.9033 -0.2517 1.2650 9931TIP3 H286368 9.589 2.412 9.199 -1.2887 2.0002 0.7278 9932TIP3 OH286369 9.823 6.044 1.454 -1.1797 -0.7544 0.1912 9932TIP3 H186370 9.832 6.127 1.501 0.6794 0.0958 -1.5158 9932TIP3 H286371 9.867 5.980 1.510 -3.6066 -0.9158 2.0721 9933TIP3 OH286372 10.880 1.937 2.698 -0.0838 0.2134 0.3383 9933TIP3 H186373 10.831 1.992 2.638 -1.7118 -0.4460 1.0047 9933TIP3 H286374 10.972 1.963 2.685 -0.3896 0.2808 -2.1779 9934TIP3 OH286375 8.211 7.760 8.515 0.4407 0.5949 -0.2887 9934TIP3 H186376 8.254 7.805 8.442 0.5775 -0.6444 -0.9957 9934TIP3 H286377 8.281 7.747 8.580 0.1870 2.2315 0.3577 9935TIP3 OH286378 7.816 9.102 10.093 0.0535 -0.6072 0.0034 9935TIP3 H186379 7.762 9.085 10.170 0.8272 -1.0220 0.4732 9935TIP3 H286380 7.857 9.018 10.073 0.9813 -0.1759 0.0358 9936TIP3 OH286381 11.463 10.688 3.059 -0.0514 -0.6477 -0.3169 9936TIP3 H186382 11.537 10.714 3.005 0.3177 0.2000 0.5829 9936TIP3 H286383 11.494 10.612 3.108 0.0321 -0.6369 -0.3525 9937TIP3 OH286384 8.232 3.120 10.787 -0.2405 0.5794 0.1800 9937TIP3 H186385 8.240 3.154 10.876 -1.1029 0.3965 0.3320 9937TIP3 H286386 8.323 3.110 10.757 0.1178 -0.8913 1.6257 9938TIP3 OH286387 9.226 1.103 11.447 0.7092 0.0192 -0.5614 9938TIP3 H186388 9.242 1.191 11.483 0.6310 -0.6027 1.1143 9938TIP3 H286389 9.306 1.055 11.469 0.4761 -0.5028 -0.8629 9939TIP3 OH286390 0.198 2.379 11.764 0.1136 -0.5065 -0.5625 9939TIP3 H186391 0.256 2.306 11.786 -0.4290 -0.6649 0.4053 9939TIP3 H286392 0.233 2.452 11.816 -0.4345 -0.5580 -0.1130 9940TIP3 OH286393 7.986 3.094 9.672 -0.4861 0.6631 0.3043 9940TIP3 H186394 8.071 3.052 9.655 -0.3270 1.2626 -0.4275 9940TIP3 H286395 8.009 3.175 9.719 -0.7709 0.0877 1.4684 9941TIP3 OH286396 8.471 7.989 12.405 0.2848 -0.2771 0.0162 9941TIP3 H186397 8.380 7.986 12.374 -0.1523 0.5745 1.1382 9941TIP3 H286398 8.523 7.992 12.325 -0.6030 -1.9901 -0.6698 9942TIP3 OH286399 5.597 3.965 9.453 -0.1722 0.0819 -0.1780 9942TIP3 H186400 5.664 4.033 9.449 -1.3862 1.3454 0.2922 9942TIP3 H286401 5.589 3.934 9.363 0.9608 -0.0214 -0.2596 9943TIP3 OH286402 0.502 9.643 12.482 -0.5568 0.3351 -0.5886 9943TIP3 H186403 0.585 9.595 12.478 0.2145 1.4783 0.8340 9943TIP3 H286404 0.479 9.658 12.391 0.0146 -1.2944 -1.0426 9944TIP3 OH286405 8.315 0.803 2.259 -0.0408 -0.0177 -0.8248 9944TIP3 H186406 8.234 0.846 2.232 -0.4436 0.3642 0.9009 9944TIP3 H286407 8.357 0.778 2.176 -1.6428 0.2564 -1.7685 9945TIP3 OH286408 0.031 0.144 11.846 -0.3481 0.2983 -0.2484 9945TIP3 H186409 -0.008 0.158 11.932 1.0896 0.3851 0.4255 9945TIP3 H286410 0.054 0.231 11.815 -2.1110 0.4136 -1.3868 9946TIP3 OH286411 2.605 8.572 12.260 -0.3482 0.0693 0.1819 9946TIP3 H186412 2.654 8.646 12.224 -1.5848 0.3973 -0.9143 9946TIP3 H286413 2.521 8.575 12.214 -0.4319 -2.0227 0.0999 9947TIP3 OH286414 1.567 6.117 12.286 -0.1017 0.4315 -0.2006 9947TIP3 H186415 1.505 6.063 12.335 -1.3327 0.9769 -1.0935 9947TIP3 H286416 1.561 6.085 12.196 0.3148 1.0303 -0.4499 9948TIP3 OH286417 1.354 3.974 12.496 -0.0511 -0.1717 0.0588 9948TIP3 H186418 1.421 3.910 12.471 -0.2881 -0.4343 0.0939 9948TIP3 H286419 1.271 3.929 12.483 -0.2512 0.3735 -0.6053 9949TIP3 OH286420 1.860 3.473 12.044 0.0534 -0.0771 -0.2465 9949TIP3 H186421 1.918 3.549 12.039 1.3580 -1.0200 -0.0884 9949TIP3 H286422 1.859 3.450 12.137 -2.4142 1.2425 0.1344 9950TIP3 OH286423 8.946 4.864 10.392 -0.0444 -0.0238 0.0535 9950TIP3 H186424 8.966 4.947 10.434 0.4146 -0.2290 0.2475 9950TIP3 H286425 8.917 4.888 10.304 -0.4970 0.3742 0.3088 9951TIP3 OH286426 0.172 1.455 11.075 -0.1075 -0.6127 0.3028 9951TIP3 H186427 0.143 1.365 11.090 0.6976 -0.6869 1.5316 9951TIP3 H286428 0.260 1.446 11.038 -0.2562 -0.3305 -0.1303 9952TIP3 OH286429 10.522 8.866 2.242 0.1941 -0.0991 -0.1220 9952TIP3 H186430 10.471 8.793 2.205 -1.9740 0.5794 1.3889 9952TIP3 H286431 10.566 8.904 2.166 -0.3172 -1.6695 -1.2680 9953TIP3 OH286432 4.492 1.325 10.666 -0.6789 -0.7759 0.7592 9953TIP3 H186433 4.550 1.250 10.674 -0.7674 -0.9521 -0.0912 9953TIP3 H286434 4.408 1.288 10.640 -0.3874 -0.3253 -1.0287 9954TIP3 OH286435 3.224 4.274 10.440 -0.2377 -0.1754 0.1502 9954TIP3 H186436 3.192 4.315 10.521 -1.5081 1.4021 -1.0844 9954TIP3 H286437 3.185 4.187 10.440 1.5865 -1.0930 2.2812 9955TIP3 OH286438 7.638 2.417 3.416 0.1603 -0.1153 -0.0264 9955TIP3 H186439 7.636 2.372 3.332 0.5705 1.0568 -0.6883 9955TIP3 H286440 7.591 2.359 3.476 2.0289 -2.2018 -0.4349 9956TIP3 OH286441 0.437 11.563 1.226 0.0550 0.2931 0.4616 9956TIP3 H186442 0.393 11.648 1.217 0.1466 0.2038 -1.3072 9956TIP3 H286443 0.530 11.584 1.216 0.2177 0.1744 1.6750 9957TIP3 OH286444 3.443 1.766 10.215 0.8620 0.1391 -0.3678 9957TIP3 H186445 3.523 1.739 10.260 1.8207 0.5578 -1.7493 9957TIP3 H286446 3.411 1.687 10.171 0.0377 -0.2217 0.8384 9958TIP3 OH286447 6.088 2.811 13.064 -0.5517 0.4162 -0.4124 9958TIP3 H186448 6.038 2.745 13.015 0.8164 -0.9565 -0.0660 9958TIP3 H286449 6.175 2.771 13.074 0.2532 2.2083 0.0207 9959TIP3 OH286450 3.450 11.096 10.403 -0.3566 0.4958 -0.7966 9959TIP3 H186451 3.415 11.079 10.491 -0.8710 -0.7704 -1.2198 9959TIP3 H286452 3.463 11.009 10.366 0.1508 1.0158 -1.8651 9960TIP3 OH286453 3.228 8.322 10.458 0.0374 0.3506 0.1335 9960TIP3 H186454 3.276 8.381 10.400 0.4450 0.4671 0.5847 9960TIP3 H286455 3.240 8.358 10.545 -0.9496 0.4255 0.2523 9961TIP3 OH286456 2.184 9.584 2.301 0.5025 0.0444 0.4489 9961TIP3 H186457 2.221 9.501 2.269 0.0368 -0.3932 1.0164 9961TIP3 H286458 2.238 9.651 2.260 -0.9335 -0.3989 -2.4551 9962TIP3 OH286459 1.357 11.163 8.558 -0.1618 0.7753 0.3602 9962TIP3 H186460 1.279 11.125 8.599 0.6865 0.9130 2.2330 9962TIP3 H286461 1.429 11.113 8.595 0.7415 1.6808 -0.1323 9963TIP3 OH286462 7.721 0.444 10.387 0.0075 0.4723 0.6817 9963TIP3 H186463 7.718 0.505 10.460 -1.0100 0.2401 0.8590 9963TIP3 H286464 7.769 0.490 10.318 0.8446 0.7422 1.4454 9964TIP3 OH286465 7.613 1.447 0.258 -0.2678 0.0576 0.3730 9964TIP3 H186466 7.532 1.413 0.296 -0.5033 -1.3605 -1.2955 9964TIP3 H286467 7.585 1.508 0.190 0.0643 -0.1217 0.0686 9965TIP3 OH286468 0.784 5.321 2.848 -0.0183 0.1217 -0.5197 9965TIP3 H186469 0.871 5.336 2.886 1.2125 0.3314 -3.1697 9965TIP3 H286470 0.802 5.299 2.757 -2.6437 -2.4003 -0.5537 9966TIP3 OH286471 4.154 10.698 10.663 -0.2105 -0.4338 -0.1482 9966TIP3 H186472 4.164 10.662 10.575 0.6291 -2.5693 0.7655 9966TIP3 H286473 4.081 10.649 10.701 -0.7942 0.7090 0.2723 9967TIP3 OH286474 10.720 6.879 9.313 0.7541 -0.0132 -0.0201 9967TIP3 H186475 10.756 6.966 9.330 -1.4993 0.6950 1.5625 9967TIP3 H286476 10.724 6.833 9.397 -2.0197 0.1786 0.3126 9968TIP3 OH286477 10.261 7.298 13.069 0.5201 -0.2023 -0.0675 9968TIP3 H186478 10.353 7.271 13.068 0.9597 1.1484 -1.8889 9968TIP3 H286479 10.255 7.361 13.140 1.1578 0.1458 -0.3125 9969TIP3 OH286480 1.038 3.880 0.623 0.2315 -0.6725 -0.2670 9969TIP3 H186481 1.096 3.952 0.597 1.0968 -0.6532 1.5982 9969TIP3 H286482 0.954 3.901 0.582 1.4172 -0.5909 -2.8881 9970TIP3 OH286483 8.015 2.569 0.872 0.8497 0.4664 0.6437 9970TIP3 H186484 8.088 2.560 0.811 0.1691 0.7093 -0.2192 9970TIP3 H286485 7.964 2.643 0.840 -0.6646 -0.6733 0.2762 9971TIP3 OH286486 -0.019 6.350 11.984 -0.1614 0.4962 -0.5563 9971TIP3 H186487 -0.002 6.299 11.904 -1.3079 0.7509 -0.9801 9971TIP3 H286488 0.022 6.435 11.967 2.1232 -0.3528 0.3188 9972TIP3 OH286489 2.306 11.124 9.999 0.0938 -0.3714 -0.2182 9972TIP3 H186490 2.297 11.040 10.045 0.2793 0.3057 1.0836 9972TIP3 H286491 2.392 11.120 9.958 0.5193 -0.4300 0.6608 9973TIP3 OH286492 3.292 5.034 3.233 -0.8664 -0.2000 1.0430 9973TIP3 H186493 3.294 4.968 3.164 0.8520 0.5442 0.3506 9973TIP3 H286494 3.198 5.050 3.248 -1.2886 -0.3251 -1.1567 9974TIP3 OH286495 5.739 2.715 9.231 0.4205 -0.3539 -0.0254 9974TIP3 H186496 5.649 2.740 9.253 -0.3469 -1.4763 -1.6704 9974TIP3 H286497 5.747 2.624 9.258 0.3070 -0.9396 -1.8223 9975TIP3 OH286498 0.871 1.812 9.307 -0.0293 -0.3050 -0.1252 9975TIP3 H186499 0.834 1.725 9.317 -0.8821 -0.1033 -1.3440 9975TIP3 H286500 0.796 1.871 9.312 0.4957 0.3351 0.3308 9976TIP3 OH286501 1.133 8.886 9.725 0.7295 0.5646 0.0169 9976TIP3 H186502 1.199 8.870 9.657 -0.3956 -0.6073 -0.8656 9976TIP3 H286503 1.050 8.885 9.677 -0.1110 -0.5030 1.4298 9977TIP3 OH286504 7.372 2.308 9.137 0.2255 -0.0430 -0.2681 9977TIP3 H186505 7.334 2.388 9.174 0.7237 -0.2773 0.7754 9977TIP3 H286506 7.301 2.268 9.088 -0.5402 0.1211 0.6964 9978TIP3 OH286507 1.674 9.518 11.967 -0.6492 0.0968 0.2611 9978TIP3 H186508 1.700 9.426 11.976 -1.1215 -0.7213 -4.2996 9978TIP3 H286509 1.579 9.516 11.965 -0.6440 0.4712 -1.0620 9979TIP3 OH286510 5.863 3.122 0.445 -0.3265 0.2420 -0.1850 9979TIP3 H186511 5.860 3.033 0.411 -1.5552 0.4533 -0.6857 9979TIP3 H286512 5.859 3.178 0.367 -2.3352 0.7274 0.2113 9980TIP3 OH286513 4.112 5.007 10.726 0.5281 -0.3962 -0.1629 9980TIP3 H186514 4.149 5.087 10.762 1.2439 -1.3118 1.1921 9980TIP3 H286515 4.179 4.940 10.740 0.1823 -1.1379 -1.7928 9981TIP3 OH286516 0.373 5.885 0.122 0.5869 0.4994 0.3057 9981TIP3 H186517 0.300 5.840 0.079 0.1535 0.5839 0.9466 9981TIP3 H286518 0.397 5.956 0.062 -1.0005 1.5570 0.8712 9982TIP3 OH286519 10.849 7.049 11.042 0.1701 0.2162 -0.6678 9982TIP3 H186520 10.911 7.021 11.110 -0.1752 -0.2270 -0.5307 9982TIP3 H286521 10.772 7.077 11.091 -0.2592 -0.5546 -0.8963 9983TIP3 OH286522 0.610 6.050 10.906 0.0116 -0.3857 0.3803 9983TIP3 H186523 0.673 6.099 10.853 -0.0918 -0.9966 -0.3240 9983TIP3 H286524 0.583 6.111 10.974 -1.5719 1.2052 -1.5787 9984TIP3 OH286525 2.006 1.827 9.616 0.5424 -0.2590 0.4355 9984TIP3 H186526 2.042 1.913 9.636 -1.4612 0.5555 0.7515 9984TIP3 H286527 1.916 1.844 9.590 0.3160 -2.2050 -0.2100 9985TIP3 OH286528 3.001 11.551 13.028 -0.2916 0.4443 -0.2107 9985TIP3 H186529 2.949 11.632 13.028 -0.9700 0.0430 -1.6997 9985TIP3 H286530 2.963 11.499 13.099 -1.5986 0.3990 -0.9021 9986TIP3 OH286531 1.204 4.593 9.010 0.2853 -0.1262 -0.6495 9986TIP3 H186532 1.193 4.517 8.952 0.9429 -0.3103 -0.5410 9986TIP3 H286533 1.198 4.556 9.099 0.3545 -0.0092 -0.5964 9987TIP3 OH286534 1.248 7.475 2.474 -0.2693 0.5610 0.4596 9987TIP3 H186535 1.268 7.383 2.456 -1.2142 -0.1558 2.6724 9987TIP3 H286536 1.187 7.472 2.548 -0.4685 2.9767 0.4736 9988TIP3 OH286537 11.491 0.219 2.328 0.1292 0.3190 0.0402 9988TIP3 H186538 11.447 0.245 2.409 0.2996 -0.2217 0.3136 9988TIP3 H286539 11.538 0.139 2.351 0.0563 0.0752 -0.6307 9989TIP3 OH286540 0.095 9.874 9.828 0.1169 -0.6559 -0.0249 9989TIP3 H186541 0.040 9.805 9.866 -0.2942 -1.0786 -1.3247 9989TIP3 H286542 0.184 9.849 9.851 -0.2189 0.6961 3.1931 9990TIP3 OH286543 10.398 10.592 12.785 0.4816 -0.1770 -0.4342 9990TIP3 H186544 10.367 10.682 12.768 0.6636 0.0169 0.2500 9990TIP3 H286545 10.410 10.588 12.880 -0.4027 -1.2167 -0.3467 9991TIP3 OH286546 5.094 11.438 1.381 0.4006 0.2787 0.0342 9991TIP3 H186547 5.138 11.523 1.384 1.5533 -0.2563 -0.6952 9991TIP3 H286548 5.001 11.459 1.384 0.6598 1.5756 -0.2075 9992TIP3 OH286549 11.091 4.086 3.379 0.2506 1.1192 -0.1906 9992TIP3 H186550 11.046 4.002 3.385 0.5969 1.0204 1.5736 9992TIP3 H286551 11.073 4.117 3.291 -0.3910 -0.5210 -0.6619 9993TIP3 OH286552 9.967 0.950 1.992 0.1395 -0.2180 0.5798 9993TIP3 H186553 9.883 0.916 2.023 -0.5579 0.5128 -0.4283 9993TIP3 H286554 10.013 0.874 1.958 -0.5620 -0.4862 0.2012 9994TIP3 OH286555 1.590 2.605 13.065 -0.2811 -0.5773 -0.5537 9994TIP3 H186556 1.571 2.694 13.094 0.2699 -0.4912 -0.4400 9994TIP3 H286557 1.601 2.555 13.146 0.7853 -0.4417 -0.6039 9995TIP3 OH286558 9.840 2.955 8.448 0.5569 0.1581 -0.0600 9995TIP3 H186559 9.840 2.861 8.428 1.4379 0.2532 -0.5366 9995TIP3 H286560 9.869 2.997 8.367 2.8084 0.6705 0.9345 9996TIP3 OH286561 3.276 3.795 13.318 0.0779 -0.0757 -0.0160 9996TIP3 H186562 3.242 3.727 13.376 0.0725 -0.4614 -0.4569 9996TIP3 H286563 3.198 3.845 13.291 -0.1575 -0.9049 -0.9569 9997TIP3 OH286564 10.676 8.679 11.062 -0.7332 -0.0764 0.2977 9997TIP3 H186565 10.708 8.694 11.151 0.2753 1.8542 -0.3294 9997TIP3 H286566 10.744 8.715 11.006 -3.3101 3.1114 -1.1599 9998TIP3 OH286567 2.491 6.844 5.297 0.2304 0.6340 -0.8430 9998TIP3 H186568 2.413 6.850 5.353 -0.9596 -0.6260 -2.2833 9998TIP3 H286569 2.536 6.928 5.309 -1.0017 1.1442 0.4939 9999TIP3 OH286570 9.412 7.708 9.617 -0.5575 -0.0400 -0.0276 9999TIP3 H186571 9.328 7.698 9.662 -1.0700 0.1277 -0.9242 9999TIP3 H286572 9.466 7.637 9.652 -0.6032 0.6507 1.5501 10000TIP3 OH286573 10.144 10.698 9.448 -0.1471 -0.2827 -0.1776 10000TIP3 H186574 10.149 10.759 9.522 0.9759 -0.3844 -0.1454 10000TIP3 H286575 10.067 10.725 9.399 0.3958 1.2611 -0.2359 10001TIP3 OH286576 10.122 3.593 10.063 1.1004 0.6547 -0.2298 10001TIP3 H186577 10.142 3.662 9.999 1.8676 3.1122 2.4469 10001TIP3 H286578 10.026 3.588 10.063 1.0567 1.2736 -0.9119 10002TIP3 OH286579 6.895 7.870 -0.010 0.3656 0.4148 0.0831 10002TIP3 H186580 6.990 7.868 -0.026 0.3106 0.5917 -0.2889 10002TIP3 H286581 6.887 7.882 0.085 0.7124 -0.3451 0.2166 10003TIP3 OH286582 1.332 0.321 1.076 0.3848 -0.2526 -0.0676 10003TIP3 H186583 1.248 0.286 1.046 0.4539 -1.0374 0.6093 10003TIP3 H286584 1.375 0.352 0.996 -0.0833 -0.8780 -0.5780 10004TIP3 OH286585 1.366 2.820 12.319 -0.0286 -0.3783 -0.4077 10004TIP3 H186586 1.360 2.730 12.348 1.1757 -0.4621 -0.3342 10004TIP3 H286587 1.314 2.870 12.382 -0.9275 -1.0429 -0.6148 10005TIP3 OH286588 10.815 0.966 13.281 -0.2923 -0.1058 0.1341 10005TIP3 H186589 10.899 0.935 13.315 -0.1992 -0.0210 -0.0232 10005TIP3 H286590 10.790 0.901 13.216 -0.1082 0.1370 -0.1787 10006TIP3 OH286591 2.322 2.797 0.664 -0.1908 0.2813 0.3371 10006TIP3 H186592 2.388 2.744 0.620 0.4068 -0.2868 1.8898 10006TIP3 H286593 2.269 2.734 0.713 -1.1112 0.8609 0.1118 10007TIP3 OH286594 11.296 3.434 13.309 -0.8958 -0.2234 0.0125 10007TIP3 H186595 11.278 3.528 13.313 -0.6273 -0.1279 -0.8434 10007TIP3 H286596 11.377 3.423 13.360 -1.4232 -0.1356 0.8855 10008TIP3 OH286597 3.403 3.645 12.842 0.1519 0.1814 -0.6300 10008TIP3 H186598 3.386 3.582 12.772 -1.0467 -1.2455 0.8596 10008TIP3 H286599 3.493 3.673 12.828 -0.2433 0.4358 -3.0857 10009TIP3 OH286600 1.822 4.813 9.904 0.5319 -0.1376 -0.2892 10009TIP3 H186601 1.912 4.785 9.889 -0.1052 -2.3738 -0.3415 10009TIP3 H286602 1.788 4.831 9.817 0.5167 -0.7594 -0.4202 10010TIP3 OH286603 6.022 8.103 2.046 -0.0708 -0.1088 0.0386 10010TIP3 H186604 5.967 8.027 2.062 -1.9922 1.3370 0.6668 10010TIP3 H286605 5.988 8.142 1.965 0.3521 0.5443 0.1589 10011TIP3 OH286606 1.565 8.256 2.167 0.1480 -0.6364 0.0114 10011TIP3 H186607 1.507 8.196 2.119 -0.0044 -0.8305 0.4359 10011TIP3 H286608 1.505 8.314 2.213 0.2967 -0.2282 -0.3020 10012TIP3 OH286609 9.728 6.792 8.619 0.0503 -0.4065 0.1193 10012TIP3 H186610 9.716 6.719 8.559 -1.0088 -0.1142 -0.0457 10012TIP3 H286611 9.806 6.838 8.586 -0.1816 -0.5758 -0.6841 10013TIP3 OH286612 9.633 3.439 11.766 0.5045 -0.2270 -0.0950 10013TIP3 H186613 9.578 3.518 11.768 0.7749 -0.0504 0.5881 10013TIP3 H286614 9.607 3.389 11.843 0.9246 -0.3962 -0.0590 10014TIP3 OH286615 3.354 3.361 -0.002 0.2131 0.0407 0.0936 10014TIP3 H186616 3.264 3.334 0.012 0.0981 0.4695 0.2021 10014TIP3 H286617 3.405 3.310 0.062 -0.1767 1.1723 1.3636 10015TIP3 OH286618 9.073 6.402 9.919 0.0590 -0.3904 0.2388 10015TIP3 H186619 9.032 6.315 9.920 0.9466 -0.8421 -1.1211 10015TIP3 H286620 9.011 6.456 9.870 -0.8468 -0.0384 1.7038 10016TIP3 OH286621 10.103 4.915 10.214 -0.2439 -0.3190 0.4368 10016TIP3 H186622 10.163 4.892 10.285 0.2936 -2.8452 -0.7268 10016TIP3 H286623 10.023 4.942 10.258 -0.1921 -2.5560 2.0748 10017TIP3 OH286624 4.075 8.519 12.463 -0.0319 -0.0781 -0.5305 10017TIP3 H186625 3.998 8.559 12.423 1.5643 4.8564 0.6994 10017TIP3 H286626 4.129 8.491 12.389 -0.8781 0.9008 -1.5458 10018TIP3 OH286627 11.509 9.086 0.266 -0.1217 0.0811 0.2032 10018TIP3 H186628 11.507 9.125 0.179 0.6707 -1.3421 -0.4985 10018TIP3 H286629 11.582 9.128 0.311 -0.2129 0.4608 -0.0086 10019TIP3 OH286630 0.599 11.040 4.519 0.5621 0.1530 0.4204 10019TIP3 H186631 0.632 11.124 4.549 0.4608 0.1793 0.4586 10019TIP3 H286632 0.537 11.013 4.587 -1.1046 1.0973 -0.6581 10020TIP3 OH286633 1.874 5.595 9.870 0.2119 0.1821 0.2054 10020TIP3 H186634 1.886 5.669 9.929 -1.3844 1.0650 -0.5222 10020TIP3 H286635 1.960 5.552 9.868 0.5139 0.5500 2.5531 10021TIP3 OH286636 11.227 8.990 10.291 -0.6462 0.3195 -0.1219 10021TIP3 H186637 11.138 8.961 10.272 -1.2996 1.1757 1.4141 10021TIP3 H286638 11.226 9.084 10.272 -0.7561 0.7967 1.9130 10022TIP3 OH286639 8.988 9.234 11.911 -0.2807 0.1087 0.2474 10022TIP3 H186640 8.905 9.206 11.949 -0.7382 -1.1252 -1.5314 10022TIP3 H286641 8.973 9.324 11.882 -1.7342 -0.7225 -1.8558 10023TIP3 OH286642 3.995 5.177 2.337 0.1540 0.0051 -0.7609 10023TIP3 H186643 4.090 5.192 2.342 -0.1348 1.6562 2.1160 10023TIP3 H286644 3.978 5.111 2.405 -0.6840 -0.9591 -1.8794 10024TIP3 OH286645 1.091 9.995 13.190 0.5685 0.1564 -0.3394 10024TIP3 H186646 1.009 10.035 13.161 -0.1720 -0.4652 0.8249 10024TIP3 H286647 1.085 9.993 13.285 2.8573 1.9672 -0.0875 10025TIP3 OH286648 1.608 2.116 11.996 -0.1230 -0.3049 0.0511 10025TIP3 H186649 1.581 2.152 11.911 -0.4288 -1.6995 -0.4749 10025TIP3 H286650 1.676 2.175 12.027 -0.4886 0.6170 -0.8478 10026TIP3 OH286651 2.232 0.482 2.138 -0.2947 -0.0179 -0.4836 10026TIP3 H186652 2.180 0.409 2.171 0.5880 -0.2131 0.5308 10026TIP3 H286653 2.220 0.480 2.043 -0.0321 -1.6885 -0.5061 10027TIP3 OH286654 3.888 1.109 10.196 0.2728 0.0624 0.9328 10027TIP3 H186655 3.796 1.127 10.177 0.4222 0.0440 0.1826 10027TIP3 H286656 3.893 1.013 10.199 0.6889 -0.0248 -1.2489 10028TIP3 OH286657 1.690 1.438 10.414 0.3273 0.1946 0.2777 10028TIP3 H186658 1.639 1.358 10.425 0.9595 -0.3206 -0.3872 10028TIP3 H286659 1.647 1.484 10.343 -0.2187 0.6028 0.8653 10029TIP3 OH286660 0.652 3.930 12.779 -0.4909 -0.5789 -0.0585 10029TIP3 H186661 0.623 4.018 12.754 -1.7458 -1.6434 -2.8137 10029TIP3 H286662 0.728 3.913 12.723 -0.4256 -1.3684 0.2547 10030TIP3 OH286663 5.329 3.779 10.071 0.1574 -0.0132 -0.3774 10030TIP3 H186664 5.300 3.796 10.160 -0.4064 -0.1928 -0.5218 10030TIP3 H286665 5.300 3.856 10.021 0.4662 0.0852 -0.4122 10031TIP3 OH286666 4.499 7.184 9.927 -0.1085 0.2474 -0.3332 10031TIP3 H186667 4.522 7.162 10.018 -0.0106 -0.3939 -0.5101 10031TIP3 H286668 4.492 7.099 9.883 1.9712 0.6161 -1.4648 10032TIP3 OH286669 3.098 6.765 12.558 0.2662 -0.3469 -0.3188 10032TIP3 H186670 3.156 6.782 12.484 0.7918 -0.2126 0.1089 10032TIP3 H286671 3.044 6.844 12.565 0.1661 -0.3911 -0.6047 10033TIP3 OH286672 8.060 4.062 9.385 0.5451 0.3837 -0.3693 10033TIP3 H186673 7.978 4.059 9.435 1.2091 -1.7710 0.7109 10033TIP3 H286674 8.039 4.017 9.303 0.9534 -1.5475 0.5210 10034TIP3 OH286675 0.869 1.524 13.050 -0.2902 0.4884 -0.2476 10034TIP3 H186676 0.878 1.582 12.975 0.4733 1.0347 0.2633 10034TIP3 H286677 0.821 1.448 13.016 1.5139 -0.0502 -1.7071 10035TIP3 OH286678 0.221 9.525 11.169 0.0727 -0.3634 -0.2507 10035TIP3 H186679 0.242 9.595 11.107 0.0167 -1.2022 -1.2477 10035TIP3 H286680 0.133 9.547 11.201 0.2833 0.3154 -0.1207 10036TIP3 OH286681 5.323 7.027 10.472 0.2041 0.1893 0.0526 10036TIP3 H186682 5.294 6.937 10.486 -0.8047 0.2819 -1.3423 10036TIP3 H286683 5.250 7.081 10.501 0.3705 0.5404 -0.1780 10037TIP3 OH286684 2.579 5.472 10.797 -0.2676 0.8389 0.2243 10037TIP3 H186685 2.611 5.487 10.886 1.4682 -0.7345 -0.0675 10037TIP3 H286686 2.489 5.441 10.808 0.7217 -1.8322 1.6762 10038TIP3 OH286687 3.520 4.039 10.363 0.2014 0.0621 -0.6014 10038TIP3 H186688 3.493 4.030 10.455 3.5426 -0.1143 0.4826 10038TIP3 H286689 3.496 3.955 10.323 -1.5385 0.2367 -0.0369 10039TIP3 OH286690 10.634 0.462 0.316 -0.4540 -0.2313 0.0126 10039TIP3 H186691 10.563 0.413 0.358 -0.7755 0.5917 0.4360 10039TIP3 H286692 10.657 0.531 0.378 -0.8842 0.9600 -1.1021 10040TIP3 OH286693 0.864 1.035 9.992 0.6343 -0.3855 -0.3728 10040TIP3 H186694 0.801 1.028 9.920 0.6696 -0.8753 -0.3553 10040TIP3 H286695 0.914 1.114 9.972 -0.4834 0.4413 0.0014 10041TIP3 OH286696 2.712 4.066 13.304 0.8735 0.3425 0.0572 10041TIP3 H186697 2.792 4.105 13.338 1.0297 -0.3792 0.5309 10041TIP3 H286698 2.721 3.972 13.321 0.5037 0.0818 -1.0673 10042TIP3 OH286699 0.172 9.681 13.366 -0.0788 -0.5162 0.2272 10042TIP3 H186700 0.095 9.704 13.313 0.9769 0.4272 -0.9595 10042TIP3 H286701 0.154 9.593 13.398 -1.2424 -0.6741 -0.7855 10043TIP3 OH286702 6.915 1.529 2.998 -0.1641 0.2902 0.3564 10043TIP3 H186703 6.923 1.477 2.917 -0.7653 -0.3433 0.6947 10043TIP3 H286704 6.966 1.608 2.980 0.8258 -0.4316 -0.1572 10044TIP3 OH286705 2.294 9.950 3.486 -0.1853 0.0236 -0.3493 10044TIP3 H186706 2.227 9.889 3.453 0.6184 -0.4093 -1.2233 10044TIP3 H286707 2.377 9.910 3.460 0.4111 0.7130 0.4543 10045TIP3 OH286708 1.249 11.044 12.355 0.2222 -0.5412 -0.1814 10045TIP3 H186709 1.289 10.994 12.284 2.2999 -0.6407 0.9875 10045TIP3 H286710 1.203 11.116 12.310 2.3476 0.0225 -1.6437 10046TIP3 OH286711 3.948 1.518 0.444 0.3530 -0.0087 0.1075 10046TIP3 H186712 3.858 1.506 0.412 0.4874 -1.6359 0.2817 10046TIP3 H286713 3.952 1.467 0.524 1.6161 -0.4759 -0.2288 10047TIP3 OH286714 11.368 2.477 0.273 -0.8818 -0.3426 -0.0953 10047TIP3 H186715 11.414 2.547 0.318 -1.5412 0.3588 -0.4951 10047TIP3 H286716 11.277 2.486 0.302 -0.7284 -2.0317 1.1062 10048TIP3 OH286717 8.924 2.819 10.592 -0.7741 -0.8135 0.0184 10048TIP3 H186718 8.902 2.827 10.685 -0.3221 2.1301 -0.0434 10048TIP3 H286719 8.971 2.899 10.571 -2.4322 -0.5324 -3.1990 10049TIP3 OH286720 2.674 2.869 9.811 -0.3757 -0.3407 0.1748 10049TIP3 H186721 2.667 2.959 9.842 -1.1586 -0.3768 0.1363 10049TIP3 H286722 2.630 2.869 9.726 1.9377 -0.2050 -1.0947 10050TIP3 OH286723 1.944 3.529 1.487 0.6678 -0.4770 -0.1447 10050TIP3 H186724 1.987 3.501 1.568 2.0717 1.1424 -0.2499 10050TIP3 H286725 1.870 3.470 1.476 2.4553 -2.9708 0.4528 10051TIP3 OH286726 9.838 6.025 9.574 -0.3177 0.0704 0.4435 10051TIP3 H186727 9.897 6.094 9.543 0.7393 -0.2446 1.6725 10051TIP3 H286728 9.821 5.971 9.497 -1.2275 1.7178 -0.5590 10052TIP3 OH286729 0.977 11.199 13.049 0.1648 0.1117 0.0927 10052TIP3 H186730 0.963 11.242 12.965 -0.4212 -0.5035 -0.1379 10052TIP3 H286731 1.064 11.159 13.041 -0.2599 -0.7037 -0.5676 10053TIP3 OH286732 1.894 7.641 9.619 -0.8942 0.0645 -0.1298 10053TIP3 H186733 1.954 7.592 9.563 -1.1641 -0.6756 0.2101 10053TIP3 H286734 1.948 7.709 9.659 -0.2891 -0.5598 0.1315 10054TIP3 OH286735 6.150 0.110 13.198 0.0822 0.1643 -0.1595 10054TIP3 H186736 6.084 0.144 13.258 -0.4390 -0.4811 -0.3539 10054TIP3 H286737 6.228 0.164 13.213 -0.6235 1.2202 -0.2398 10055TIP3 OH286738 0.322 3.668 11.365 0.1737 -0.1625 -0.1520 10055TIP3 H186739 0.352 3.756 11.343 -0.5275 -0.2111 -1.4217 10055TIP3 H286740 0.319 3.666 11.460 3.5496 0.0336 0.0934 10056TIP3 OH286741 9.612 4.988 2.692 0.1229 0.2926 -0.5549 10056TIP3 H186742 9.520 4.965 2.681 -0.1719 1.3439 -0.3086 10056TIP3 H286743 9.612 5.082 2.710 1.1220 0.0178 1.0630 10057TIP3 OH286744 3.402 0.918 10.923 -0.5575 0.1598 -0.1415 10057TIP3 H186745 3.485 0.906 10.971 -0.4129 0.5893 -0.2775 10057TIP3 H286746 3.429 0.935 10.833 -0.8697 -2.4448 -0.8094 10058TIP3 OH286747 0.714 1.860 8.509 0.5362 0.3500 0.2028 10058TIP3 H186748 0.789 1.837 8.455 0.7451 0.0526 0.6087 10058TIP3 H286749 0.654 1.906 8.450 1.2736 1.0824 -0.0023 10059TIP3 OH286750 9.412 3.187 10.150 -0.3065 -0.7882 -0.1315 10059TIP3 H186751 9.411 3.226 10.238 1.4143 -0.6723 -0.1321 10059TIP3 H286752 9.374 3.254 10.094 1.8102 0.6180 0.0039 10060TIP3 OH286753 0.552 6.756 1.928 -0.4572 0.2010 0.1642 10060TIP3 H186754 0.599 6.837 1.911 -0.3492 -0.1381 -1.2876 10060TIP3 H286755 0.485 6.780 1.992 0.2249 1.1924 0.5334 10061TIP3 OH286756 4.479 6.112 12.063 0.1138 -0.3338 0.0213 10061TIP3 H186757 4.537 6.126 11.988 -0.6616 0.5591 -0.4368 10061TIP3 H286758 4.467 6.017 12.067 0.7412 -0.4430 -0.5429 10062TIP3 OH286759 7.929 3.457 1.497 -0.0139 -0.2240 -0.2680 10062TIP3 H186760 8.004 3.470 1.555 -0.3943 -1.1023 0.4471 10062TIP3 H286761 7.898 3.369 1.517 -0.8192 -0.1327 -1.0474 10063TIP3 OH286762 2.483 6.324 1.495 0.0485 0.1144 -0.2721 10063TIP3 H186763 2.504 6.360 1.409 2.1815 0.6418 0.4210 10063TIP3 H286764 2.409 6.377 1.526 -0.3061 0.3462 -1.4765 10064TIP3 OH286765 11.430 4.426 4.051 -0.7727 0.0932 0.4483 10064TIP3 H186766 11.386 4.341 4.054 -1.1162 0.2646 0.3981 10064TIP3 H286767 11.495 4.418 3.982 0.2032 -0.6015 1.4254 10065TIP3 OH286768 6.534 10.572 12.360 -0.5931 -0.0622 -0.2199 10065TIP3 H186769 6.462 10.538 12.413 -0.2675 -1.2456 -0.5070 10065TIP3 H286770 6.491 10.606 12.281 -0.7881 -2.1244 -1.0866 10066TIP3 OH286771 10.759 0.278 0.881 -0.5029 -0.0120 0.0009 10066TIP3 H186772 10.725 0.316 0.801 -0.6059 0.0215 0.0607 10066TIP3 H286773 10.850 0.306 0.884 -0.5113 0.0244 -0.0804 10067TIP3 OH286774 1.717 11.255 3.442 -0.2652 0.7563 0.0659 10067TIP3 H186775 1.691 11.167 3.414 -0.5556 0.1702 2.0779 10067TIP3 H286776 1.655 11.314 3.397 -0.7599 -0.1247 -0.4357 10068TIP3 OH286777 11.514 8.428 9.733 0.2751 0.3686 -0.0523 10068TIP3 H186778 11.445 8.387 9.680 -0.8849 0.5568 1.2583 10068TIP3 H286779 11.552 8.494 9.675 0.1282 -0.4957 -1.1772 10069TIP3 OH286780 1.248 6.588 10.752 -0.1422 0.6826 0.4491 10069TIP3 H186781 1.166 6.616 10.710 -0.8496 0.2041 1.4786 10069TIP3 H286782 1.270 6.506 10.707 -0.9449 0.1236 1.0460 10070TIP3 OH286783 5.716 0.090 10.091 0.0333 0.3719 0.4399 10070TIP3 H186784 5.698 0.153 10.021 -0.5837 -0.8423 -0.5358 10070TIP3 H286785 5.652 0.112 10.159 -0.6685 0.3519 -0.1963 10071TIP3 OH286786 11.470 4.447 9.314 0.1161 -0.1291 0.0103 10071TIP3 H186787 11.459 4.534 9.353 1.2830 -0.1176 0.3428 10071TIP3 H286788 11.396 4.397 9.347 -0.3225 0.6082 0.1788 10072TIP3 OH286789 9.150 3.874 12.106 0.4139 -0.6489 0.0207 10072TIP3 H186790 9.186 3.938 12.045 -0.5625 -0.7334 -0.6535 10072TIP3 H286791 9.072 3.840 12.063 0.2261 -1.3911 0.9124 10073TIP3 OH286792 8.553 3.848 8.390 -0.4059 0.1303 0.2257 10073TIP3 H186793 8.552 3.816 8.299 -1.7661 1.1781 -0.1648 10073TIP3 H286794 8.486 3.796 8.434 1.6106 -1.7921 1.2135 10074TIP3 OH286795 1.308 10.555 12.857 -0.0362 -0.2631 -0.8370 10074TIP3 H186796 1.262 10.545 12.940 0.7166 2.2666 -0.0132 10074TIP3 H286797 1.401 10.541 12.880 0.1351 0.0165 -1.3549 10075TIP3 OH286798 5.008 0.815 9.847 0.5231 0.7020 0.1639 10075TIP3 H186799 4.957 0.783 9.772 0.7511 0.6986 0.0074 10075TIP3 H286800 5.082 0.755 9.853 1.4385 1.6946 -0.6841 10076TIP3 OH286801 4.711 11.327 0.211 -0.3881 0.2265 -0.3187 10076TIP3 H186802 4.710 11.304 0.118 0.0067 -1.5411 0.0924 10076TIP3 H286803 4.761 11.409 0.214 -0.0502 0.0981 -1.6093 10077TIP3 OH286804 8.603 3.462 11.170 -0.6586 -0.3859 0.2573 10077TIP3 H186805 8.552 3.528 11.218 -1.3242 -0.9342 0.3310 10077TIP3 H286806 8.645 3.510 11.099 0.7107 0.5235 1.6383 10078TIP3 OH286807 9.987 0.076 9.668 -0.1870 0.4027 -0.4034 10078TIP3 H186808 10.066 0.024 9.680 -0.2678 0.8066 2.5530 10078TIP3 H286809 9.924 0.015 9.629 0.2300 -1.3012 1.4144 10079TIP3 OH286810 6.404 2.621 12.754 -0.2172 0.0415 0.1686 10079TIP3 H186811 6.357 2.581 12.827 -0.6382 -2.6331 -1.4498 10079TIP3 H286812 6.349 2.604 12.678 0.2429 2.6874 -0.8737 10080TIP3 OH286813 3.752 0.848 4.062 0.1716 -0.5265 0.0611 10080TIP3 H186814 3.765 0.767 4.111 -3.2816 -0.4748 1.3327 10080TIP3 H286815 3.659 0.847 4.037 0.2773 2.4684 -0.9305 10081TIP3 OH286816 8.432 5.587 13.208 -0.0705 0.6558 0.1532 10081TIP3 H186817 8.433 5.679 13.233 -1.5295 0.5748 0.6213 10081TIP3 H286818 8.452 5.587 13.114 1.2167 1.3268 0.4134 10082TIP3 OH286819 1.036 0.214 9.567 0.1921 0.4692 -0.5329 10082TIP3 H186820 1.067 0.183 9.652 -0.6087 -0.8844 -0.7087 10082TIP3 H286821 0.943 0.234 9.581 -0.5064 -1.7930 -1.5544 10083TIP3 OH286822 2.816 3.482 9.335 0.1220 0.6827 -0.0365 10083TIP3 H186823 2.746 3.447 9.391 0.1272 2.2794 1.0665 10083TIP3 H286824 2.772 3.550 9.283 0.5229 0.5660 -0.5283 10084TIP3 OH286825 3.462 5.787 11.361 0.1567 -0.0571 0.2404 10084TIP3 H186826 3.435 5.856 11.422 1.8455 0.4323 0.4743 10084TIP3 H286827 3.407 5.802 11.283 0.5135 1.5957 0.2682 10085TIP3 OH286828 8.689 0.167 13.128 0.2805 -0.4630 0.1693 10085TIP3 H186829 8.766 0.145 13.076 -0.0588 -1.4539 0.0632 10085TIP3 H286830 8.627 0.202 13.064 -0.2537 -1.9732 -0.1938 10086TIP3 OH286831 2.361 3.739 11.098 -0.1661 -0.3073 0.0025 10086TIP3 H186832 2.447 3.744 11.056 -0.7464 -0.3184 -1.2411 10086TIP3 H286833 2.378 3.754 11.191 1.3010 -1.3415 -0.0743 10087TIP3 OH286834 6.445 5.912 8.947 0.2188 0.1457 0.7253 10087TIP3 H186835 6.394 5.851 8.893 -0.0448 1.1189 -0.1497 10087TIP3 H286836 6.527 5.923 8.898 0.4066 0.2295 1.0598 10088TIP3 OH286837 0.490 4.068 1.962 -0.3106 -0.3316 0.0848 10088TIP3 H186838 0.579 4.078 1.994 -0.8367 -1.1012 1.8906 10088TIP3 H286839 0.441 4.139 2.003 -0.7220 -0.4672 -0.1632 10089TIP3 OH286840 1.566 0.012 0.139 -0.3767 0.1065 -0.2541 10089TIP3 H186841 1.505 0.052 0.201 0.8333 -1.0589 1.8097 10089TIP3 H286842 1.643 -0.009 0.192 1.1087 -0.1312 -2.3801 10090TIP3 OH286843 7.125 10.879 10.515 -0.4572 -0.4810 -0.0398 10090TIP3 H186844 7.144 10.821 10.589 -1.4406 0.1982 0.7708 10090TIP3 H286845 7.144 10.967 10.548 0.6544 -0.2770 -1.1383 10091TIP3 OH286846 4.806 10.903 13.546 -0.1531 -0.3947 0.0847 10091TIP3 H186847 4.745 10.830 13.538 -0.5244 -0.0078 -0.8187 10091TIP3 H286848 4.858 10.883 13.624 0.0014 -1.8057 -0.3465 10092TIP3 OH286849 1.268 0.963 12.495 0.1551 0.6222 -0.1517 10092TIP3 H186850 1.175 0.960 12.475 -0.6342 2.2370 2.8210 10092TIP3 H286851 1.303 1.033 12.440 -0.4333 0.3341 -0.9112 10093TIP3 OH286852 9.047 2.338 0.245 -0.0675 -0.5264 0.1803 10093TIP3 H186853 9.055 2.429 0.274 -0.7989 -0.9764 1.8812 10093TIP3 H286854 9.113 2.291 0.295 -0.8617 -1.2099 0.6019 10094TIP3 OH286855 1.935 5.228 9.293 -0.7314 -0.1013 0.6731 10094TIP3 H186856 1.919 5.254 9.383 0.7404 -0.4009 1.0480 10094TIP3 H286857 1.959 5.310 9.249 -3.0315 0.3394 0.1207 10095TIP3 OH286858 11.210 1.062 11.184 -0.5054 0.1297 0.6707 10095TIP3 H186859 11.254 1.020 11.110 -1.1060 0.9269 -0.1629 10095TIP3 H286860 11.170 1.141 11.147 -2.9660 -0.7271 1.3073 10096TIP3 OH286861 9.254 2.118 0.086 -0.3678 0.2599 0.0500 10096TIP3 H186862 9.342 2.119 0.123 -0.9944 0.9503 1.5878 10096TIP3 H286863 9.257 2.182 0.015 0.1646 0.8491 0.5921 10097TIP3 OH286864 0.853 5.631 1.609 0.0814 0.2039 0.1715 10097TIP3 H186865 0.904 5.664 1.683 -0.6026 2.4560 -0.2862 10097TIP3 H286866 0.799 5.562 1.646 0.7655 0.3240 1.4497 10098TIP3 OH286867 8.559 11.279 9.751 0.0765 0.4113 0.1100 10098TIP3 H186868 8.507 11.351 9.789 -0.0876 -0.4137 1.5303 10098TIP3 H286869 8.509 11.200 9.772 1.9696 -0.4424 1.7915 10099TIP3 OH286870 2.359 3.960 12.740 -0.2038 -0.2957 -0.4454 10099TIP3 H186871 2.342 3.972 12.646 -0.5027 1.7997 -0.1712 10099TIP3 H286872 2.318 3.877 12.761 0.4028 -1.1203 -2.2886 10100TIP3 OH286873 0.547 5.604 12.499 -0.2484 0.4962 0.1613 10100TIP3 H186874 0.485 5.577 12.566 -0.3234 0.9990 0.3044 10100TIP3 H286875 0.502 5.675 12.452 0.8543 2.0917 1.4013 10101TIP3 OH286876 3.846 1.399 10.741 -0.2146 -0.0470 0.0232 10101TIP3 H186877 3.766 1.447 10.722 -0.3887 -0.6027 -0.6958 10101TIP3 H286878 3.916 1.452 10.703 -0.4024 -0.3362 -0.7485 10102TIP3 OH286879 6.137 1.307 8.386 0.0822 -0.2664 0.1602 10102TIP3 H186880 6.140 1.372 8.456 -1.3043 1.4711 -1.2863 10102TIP3 H286881 6.225 1.306 8.350 0.2450 0.4434 0.5297 10103TIP3 OH286882 11.130 2.912 11.396 -0.4633 -1.0822 0.0413 10103TIP3 H186883 11.160 2.825 11.371 1.4002 -0.5834 0.4286 10103TIP3 H286884 11.209 2.966 11.396 -1.5725 0.6114 -0.1618 10104TIP3 OH286885 4.734 4.284 0.137 0.4480 -0.2068 0.0912 10104TIP3 H186886 4.797 4.236 0.083 -0.3190 -1.4836 0.3157 10104TIP3 H286887 4.656 4.230 0.137 -0.3204 0.8735 0.6614 10105TIP3 OH286888 10.483 9.247 11.923 0.1604 -0.1518 0.0009 10105TIP3 H186889 10.532 9.314 11.972 1.4073 -1.2496 0.3259 10105TIP3 H286890 10.416 9.218 11.985 1.6876 -1.4873 1.1496 10106TIP3 OH286891 4.853 5.405 10.076 -0.8823 0.6339 0.0784 10106TIP3 H186892 4.811 5.474 10.026 -0.1955 1.9106 1.1913 10106TIP3 H286893 4.901 5.354 10.011 -1.8305 0.8487 -0.8291 10107TIP3 OH286894 8.891 11.423 13.021 -0.1443 0.0888 0.2094 10107TIP3 H186895 8.976 11.466 13.012 -0.9402 1.7104 0.0718 10107TIP3 H286896 8.903 11.338 12.978 1.8757 -0.4439 1.6629 10108TIP3 OH286897 0.020 10.878 12.505 -0.0984 -0.4175 0.3602 10108TIP3 H186898 -0.010 10.939 12.436 -1.1695 -1.8686 -0.5112 10108TIP3 H286899 0.114 10.869 12.489 0.1926 1.3422 0.8142 10109TIP3 OH286900 8.315 3.525 2.141 -0.3952 -0.3007 0.5271 10109TIP3 H186901 8.410 3.519 2.142 -0.0219 3.3088 1.1828 10109TIP3 H286902 8.288 3.504 2.230 0.0772 0.9746 0.9936 10110TIP3 OH286903 0.901 5.811 11.400 0.4605 0.1895 0.0861 10110TIP3 H186904 0.915 5.808 11.495 -1.3696 2.4080 0.5186 10110TIP3 H286905 0.808 5.830 11.390 0.5660 -0.1968 -2.1913 10111TIP3 OH286906 1.511 3.057 11.989 0.2939 -0.0224 -0.7097 10111TIP3 H186907 1.419 3.074 12.005 0.6983 0.5711 1.2912 10111TIP3 H286908 1.555 3.138 12.017 1.3567 0.2483 -2.9044 10112TIP3 OH286909 7.231 5.027 12.449 -0.2787 0.4480 -0.2767 10112TIP3 H186910 7.204 5.057 12.536 -2.7459 -0.1906 -0.7423 10112TIP3 H286911 7.257 5.106 12.403 0.6951 0.8374 0.9025 10113TIP3 OH286912 8.265 0.293 10.158 -0.1756 -0.6829 -0.1877 10113TIP3 H186913 8.299 0.252 10.237 1.0620 2.9259 1.3544 10113TIP3 H286914 8.178 0.324 10.183 -0.1607 -0.3447 -0.5402 10114TIP3 OH286915 1.655 0.500 11.900 0.0063 -0.2358 0.1760 10114TIP3 H186916 1.626 0.590 11.916 0.7991 0.3053 -1.2061 10114TIP3 H286917 1.594 0.446 11.949 -2.8429 0.8606 -1.9180 10115TIP3 OH286918 9.487 3.224 13.240 -0.3610 -0.2957 -0.0716 10115TIP3 H186919 9.396 3.251 13.253 -0.3341 0.1006 -0.6691 10115TIP3 H286920 9.527 3.296 13.191 0.2807 -0.4603 0.1952 10116TIP3 OH286921 3.208 2.258 11.177 0.3062 -0.3667 -0.0889 10116TIP3 H186922 3.259 2.328 11.219 -1.7864 0.9518 0.4197 10116TIP3 H286923 3.148 2.229 11.245 -1.4998 0.1103 -1.4142 10117TIP3 OH286924 8.255 5.600 1.738 -0.5539 0.4588 0.6038 10117TIP3 H186925 8.183 5.555 1.694 0.2073 -0.9284 0.7046 10117TIP3 H286926 8.226 5.608 1.829 -0.9953 0.8342 0.4327 10118TIP3 OH286927 3.622 1.085 3.325 0.6189 0.2810 0.1082 10118TIP3 H186928 3.532 1.099 3.294 0.1597 -1.2317 0.6868 10118TIP3 H286929 3.612 1.060 3.417 1.6256 -0.0262 0.1462 10119TIP3 OH286930 1.550 3.140 9.141 0.0805 -0.0946 -0.1274 10119TIP3 H186931 1.477 3.196 9.166 -1.7900 -2.1367 -0.6296 10119TIP3 H286932 1.516 3.087 9.068 1.2418 -2.6722 1.0594 10120TIP3 OH286933 3.794 2.467 12.717 0.0189 0.1063 0.3689 10120TIP3 H186934 3.797 2.558 12.747 -2.5788 -0.2221 1.9729 10120TIP3 H286935 3.731 2.425 12.776 -0.3951 -2.2447 -1.6045 10121TIP3 OH286936 4.894 1.532 9.260 0.1546 0.0497 0.0314 10121TIP3 H186937 4.908 1.575 9.176 -1.1490 -2.1526 -1.4131 10121TIP3 H286938 4.957 1.460 9.261 -1.3780 -1.3561 -0.1811 10122TIP3 OH286939 2.380 6.020 4.165 0.4440 0.2695 0.5558 10122TIP3 H186940 2.463 6.067 4.156 -0.0301 0.8624 -0.9344 10122TIP3 H286941 2.390 5.942 4.111 -0.5155 1.1432 -0.9363 10123TIP3 OH286942 8.487 1.737 13.375 -0.1645 -0.5870 0.1688 10123TIP3 H186943 8.434 1.681 13.431 2.1816 0.6901 4.0224 10123TIP3 H286944 8.574 1.737 13.415 1.9886 0.0386 -3.8929 10124TIP3 OH286945 1.751 7.335 12.171 0.1037 -0.2983 -0.0182 10124TIP3 H186946 1.735 7.242 12.152 -0.4683 0.0247 -1.2071 10124TIP3 H286947 1.787 7.335 12.260 0.8343 -1.7187 -0.2787 10125TIP3 OH286948 11.405 4.625 0.092 0.0084 0.1157 -0.3227 10125TIP3 H186949 11.318 4.647 0.056 -0.9209 -1.2329 0.9833 10125TIP3 H286950 11.403 4.530 0.102 0.9129 0.2582 1.5523 10126TIP3 OH286951 2.458 8.597 10.007 -0.4440 0.1996 -0.2756 10126TIP3 H186952 2.517 8.539 10.055 -1.3105 1.1123 2.0860 10126TIP3 H286953 2.381 8.543 9.990 -1.5413 0.6701 2.5392 10127TIP3 OH286954 4.081 5.846 12.257 -0.8348 -0.2346 -0.0159 10127TIP3 H186955 3.990 5.831 12.284 -1.3829 0.1777 -1.5398 10127TIP3 H286956 4.077 5.853 12.162 0.6641 0.7632 -0.0418 10128TIP3 OH286957 2.218 1.484 0.707 -0.6298 0.0358 -0.0005 10128TIP3 H186958 2.226 1.550 0.638 0.9307 -0.3766 -0.2516 10128TIP3 H286959 2.251 1.527 0.786 -0.8427 -0.0315 0.1266 10129TIP3 OH286960 6.680 4.241 10.422 -0.2786 -0.4420 0.2317 10129TIP3 H186961 6.585 4.251 10.429 -0.5431 -0.6151 -2.2259 10129TIP3 H286962 6.693 4.188 10.343 1.8575 -0.7792 0.7481 10130TIP3 OH286963 1.140 5.795 10.848 0.1223 -0.4472 -0.4484 10130TIP3 H186964 1.181 5.732 10.907 -0.6817 0.0598 0.7030 10130TIP3 H286965 1.061 5.751 10.818 -1.5456 0.6312 1.9552 10131TIP3 OH286966 3.910 3.599 8.982 0.2054 0.4747 -0.4076 10131TIP3 H186967 3.831 3.583 9.033 0.9702 0.5715 0.8629 10131TIP3 H286968 3.953 3.513 8.977 -0.4600 0.2095 -1.9687 10132TIP3 OH286969 5.277 3.805 11.837 0.5907 0.2728 0.7245 10132TIP3 H186970 5.317 3.813 11.924 1.3616 2.0056 0.2554 10132TIP3 H286971 5.336 3.747 11.789 -0.6576 -1.9821 1.7579 10133TIP3 OH286972 1.971 4.145 9.882 -0.0458 0.4667 -0.3365 10133TIP3 H186973 2.008 4.057 9.892 0.1920 0.4275 -1.4303 10133TIP3 H286974 2.034 4.192 9.828 1.0184 2.1056 2.1437 10134TIP3 OH286975 2.959 11.454 2.053 -0.2884 -0.5027 0.8094 10134TIP3 H186976 2.898 11.515 2.093 -0.6991 -0.2632 -0.1469 10134TIP3 H286977 3.039 11.462 2.104 -0.4074 0.6781 0.8250 10135TIP3 OH286978 3.249 0.930 9.926 -0.2330 0.3419 -0.1947 10135TIP3 H186979 3.200 0.887 9.997 1.4880 -2.2465 -0.4265 10135TIP3 H286980 3.184 0.985 9.882 -1.5932 1.3757 2.7778 10136TIP3 OH286981 2.562 3.612 3.023 -0.6048 0.2714 -0.1925 10136TIP3 H186982 2.523 3.689 2.982 1.2140 0.6361 -1.3270 10136TIP3 H286983 2.558 3.544 2.956 -0.7417 -0.1608 0.2476 10137TIP3 OH286984 5.802 9.373 3.817 0.1375 0.0575 -0.4359 10137TIP3 H186985 5.777 9.465 3.815 1.3307 0.4151 0.2155 10137TIP3 H286986 5.778 9.339 3.731 -1.5042 0.6370 -0.2329 10138TIP3 OH286987 8.386 10.190 1.529 -0.4793 -0.2417 0.2910 10138TIP3 H186988 8.358 10.183 1.620 0.7661 1.3507 0.8558 10138TIP3 H286989 8.401 10.284 1.516 0.0198 -0.5112 -1.3545 10139TIP3 OH286990 5.857 2.373 0.655 0.0940 -0.6738 -0.2196 10139TIP3 H186991 5.784 2.319 0.685 -1.9824 1.8806 -0.3729 10139TIP3 H286992 5.888 2.329 0.576 -1.3782 -1.7370 -0.2501 10140TIP3 OH286993 3.761 0.201 4.111 -0.4573 0.1065 0.1570 10140TIP3 H186994 3.851 0.171 4.125 -0.3547 0.6692 0.7386 10140TIP3 H286995 3.748 0.194 4.016 -0.0813 -0.7597 0.1568 10141TIP3 OH286996 7.043 8.046 8.540 0.5734 0.3239 0.3024 10141TIP3 H186997 7.114 8.042 8.476 -0.1097 1.8846 -0.6086 10141TIP3 H286998 7.078 8.001 8.617 1.3336 -1.8198 -1.1976 10142TIP3 OH286999 1.859 8.063 10.499 -0.1194 -0.1637 0.3260 10142TIP3 H187000 1.853 7.967 10.508 -2.5820 -0.1925 -0.7107 10142TIP3 H287001 1.816 8.097 10.577 -2.5443 -0.0667 -0.9238 10143TIP3 OH287002 3.477 2.256 10.012 -0.3893 -0.6865 0.9891 10143TIP3 H187003 3.488 2.162 9.997 2.9132 -0.3015 0.0354 10143TIP3 H287004 3.559 2.283 10.054 0.0788 2.2008 -1.4338 10144TIP3 OH287005 4.263 4.208 9.776 0.3860 0.3646 -0.6624 10144TIP3 H187006 4.216 4.141 9.825 1.3621 -0.2607 -0.5561 10144TIP3 H287007 4.220 4.290 9.801 -1.0949 -0.2421 -1.1155 10145TIP3 OH287008 1.399 9.714 9.179 0.3972 -0.2135 0.0010 10145TIP3 H187009 1.364 9.736 9.093 -0.6820 0.5343 0.6180 10145TIP3 H287010 1.416 9.798 9.220 0.1160 -0.5598 0.8379 10146TIP3 OH287011 3.812 8.063 12.450 0.2066 -0.1224 -0.0269 10146TIP3 H187012 3.847 7.974 12.455 1.0575 0.1146 -1.1850 10146TIP3 H287013 3.882 8.114 12.409 -1.4451 0.3911 -2.4373 10147TIP3 OH287014 4.744 3.398 12.617 -0.4230 -0.5748 -0.7945 10147TIP3 H187015 4.767 3.306 12.626 -1.3795 -0.6031 3.1322 10147TIP3 H287016 4.649 3.401 12.628 -0.3135 0.9154 -0.0149 10148TIP3 OH287017 5.480 1.739 12.363 -0.3991 0.2275 0.3028 10148TIP3 H187018 5.534 1.797 12.309 -1.2984 0.7180 -0.0941 10148TIP3 H287019 5.494 1.652 12.327 0.3817 0.2970 0.4238 10149TIP3 OH287020 8.140 10.490 12.598 0.3304 0.2119 0.1768 10149TIP3 H187021 8.207 10.464 12.534 1.0101 -1.2884 1.4397 10149TIP3 H287022 8.087 10.411 12.610 0.3188 0.4152 1.5706 10150TIP3 OH287023 5.555 2.351 9.937 -0.4677 0.0565 0.4840 10150TIP3 H187024 5.637 2.387 9.972 0.9169 -0.5972 -1.8004 10150TIP3 H287025 5.552 2.261 9.971 1.2014 -0.7974 -1.3910 10151TIP3 OH287026 10.943 4.053 11.996 -0.1312 -0.1054 0.7056 10151TIP3 H187027 11.025 4.096 11.969 -0.9766 1.3038 0.2869 10151TIP3 H287028 10.972 3.975 12.043 1.5385 1.7189 2.9636 10152TIP3 OH287029 2.681 8.190 10.391 -0.8637 0.1514 0.3061 10152TIP3 H187030 2.688 8.165 10.299 0.4124 2.3714 -0.2720 10152TIP3 H287031 2.769 8.219 10.415 -1.6492 1.6570 1.5771 10153TIP3 OH287032 5.668 3.858 0.343 -0.3374 -0.0638 -0.0212 10153TIP3 H187033 5.716 3.933 0.379 -1.2533 0.0137 1.1197 10153TIP3 H287034 5.664 3.796 0.415 -1.6957 -0.1778 -0.1680 10154TIP3 OH287035 3.685 2.158 3.278 -0.4751 -0.5829 -0.0327 10154TIP3 H187036 3.668 2.251 3.290 -0.7431 -0.7715 1.0932 10154TIP3 H287037 3.611 2.127 3.226 0.3904 0.1150 -1.7601 10155TIP3 OH287038 3.561 8.186 12.503 -0.3945 0.0356 0.3803 10155TIP3 H187039 3.637 8.153 12.456 -0.9316 -0.8306 0.1056 10155TIP3 H287040 3.544 8.122 12.571 -2.9945 -1.7568 -1.7242 10156TIP3 OH287041 5.019 10.438 3.655 -0.2352 -0.5583 -0.1520 10156TIP3 H187042 5.008 10.357 3.705 -2.0164 0.3341 1.0225 10156TIP3 H287043 5.005 10.413 3.564 0.9270 -1.8486 0.0035 10157TIP3 OH287044 8.736 5.569 2.663 -0.2225 -0.0111 0.3181 10157TIP3 H187045 8.757 5.587 2.571 -0.0955 0.1258 0.3722 10157TIP3 H287046 8.799 5.622 2.712 0.3373 -0.8146 0.4835 10158TIP3 OH287047 10.031 0.612 11.094 0.2275 -0.0711 0.4048 10158TIP3 H187048 10.082 0.582 11.019 -0.8169 0.8455 -0.7222 10158TIP3 H287049 10.041 0.707 11.094 -0.9465 0.0747 0.5366 10159TIP3 OH287050 7.878 4.911 10.567 -0.0566 0.0643 -0.0646 10159TIP3 H187051 7.786 4.932 10.581 0.0092 0.6198 -0.4290 10159TIP3 H287052 7.915 4.907 10.655 -0.2304 0.7763 0.0461 10160TIP3 OH287053 6.973 10.758 10.058 0.3153 0.6028 0.0589 10160TIP3 H187054 7.066 10.768 10.081 0.5250 1.2829 -1.0278 10160TIP3 H287055 6.927 10.791 10.135 0.8782 -2.6171 1.9535 10161TIP3 OH287056 0.852 7.532 0.965 -0.0662 0.3026 0.3911 10161TIP3 H187057 0.796 7.567 1.034 -0.0184 0.0920 0.5348 10161TIP3 H287058 0.851 7.600 0.897 0.6096 0.9162 0.9790 10162TIP3 OH287059 2.616 3.382 4.611 -0.4829 0.1529 -0.0827 10162TIP3 H187060 2.619 3.361 4.704 1.0058 -0.1314 -0.1596 10162TIP3 H287061 2.525 3.404 4.594 -1.2764 -2.0872 0.9233 10163TIP3 OH287062 10.484 4.605 8.383 -0.0226 0.2145 -0.2210 10163TIP3 H187063 10.554 4.671 8.389 -0.3501 0.4965 0.5666 10163TIP3 H287064 10.527 4.528 8.347 1.3274 -0.4850 2.6217 10164TIP3 OH287065 9.045 11.177 12.284 0.0792 0.2682 0.1682 10164TIP3 H187066 9.093 11.228 12.219 0.4079 -1.3262 -0.9129 10164TIP3 H287067 9.099 11.181 12.363 1.5792 -0.7431 -0.7541 10165TIP3 OH287068 9.987 4.905 11.921 -0.3775 0.5279 -0.2756 10165TIP3 H187069 9.962 4.987 11.879 -4.6648 -0.8374 -0.8244 10165TIP3 H287070 9.981 4.839 11.851 -1.9639 -0.9239 1.1279 10166TIP3 OH287071 3.588 6.849 10.812 -0.3801 0.1157 -0.1427 10166TIP3 H187072 3.682 6.832 10.811 -0.8859 -4.1850 1.5009 10166TIP3 H287073 3.573 6.899 10.892 0.5578 2.3745 -1.2887 10167TIP3 OH287074 4.922 7.292 1.275 -0.5616 0.2039 -0.5174 10167TIP3 H187075 4.864 7.216 1.267 0.5979 -0.6320 -1.3446 10167TIP3 H287076 4.986 7.281 1.204 2.3406 -0.4611 1.9764 10168TIP3 OH287077 6.824 2.825 11.695 0.0141 -0.1743 0.1736 10168TIP3 H187078 6.840 2.735 11.722 3.0170 -0.0254 -0.8053 10168TIP3 H287079 6.791 2.819 11.606 -0.8330 -0.2947 0.4801 10169TIP3 OH287080 0.987 5.689 12.994 -0.0015 0.0130 -0.3496 10169TIP3 H187081 0.969 5.606 12.949 1.9037 -1.1259 0.8476 10169TIP3 H287082 0.911 5.701 13.052 -0.3577 -0.8347 -0.6240 10170TIP3 OH287083 7.896 1.054 10.268 -0.2566 -0.8258 -0.3023 10170TIP3 H187084 7.977 1.090 10.232 -0.7337 -0.6251 -1.2084 10170TIP3 H287085 7.898 1.079 10.360 -0.7276 1.8986 -0.9497 10171TIP3 OH287086 10.567 1.617 10.511 0.4685 0.0705 -0.3374 10171TIP3 H187087 10.658 1.616 10.480 0.4348 0.4411 -0.4495 10171TIP3 H287088 10.570 1.668 10.592 -0.0779 2.5543 -1.7687 10172TIP3 OH287089 4.143 2.013 9.798 -0.0343 0.4317 -0.0097 10172TIP3 H187090 4.231 1.998 9.763 -0.1147 -1.3727 0.4743 10172TIP3 H287091 4.127 1.939 9.856 -1.5532 1.1801 0.5924 10173TIP3 OH287092 7.595 1.262 0.841 0.0551 0.5018 -0.2349 10173TIP3 H187093 7.515 1.229 0.882 -0.1132 1.1115 -0.0496 10173TIP3 H287094 7.563 1.311 0.764 0.2186 1.0284 0.0271 10174TIP3 OH287095 2.976 6.313 0.679 -0.2415 0.5707 0.0980 10174TIP3 H187096 3.024 6.340 0.757 -0.5588 0.8184 0.2101 10174TIP3 H287097 2.905 6.257 0.712 -0.1348 0.3477 -0.0496 10175TIP3 OH287098 7.486 2.640 2.883 0.0750 0.4796 0.0042 10175TIP3 H187099 7.532 2.694 2.947 -1.1099 0.1101 1.2139 10175TIP3 H287100 7.554 2.613 2.822 1.3223 0.5526 1.3049 10176TIP3 OH287101 2.114 7.515 9.463 0.0593 0.2358 -0.2918 10176TIP3 H187102 2.206 7.501 9.487 -0.6623 -2.0675 1.5569 10176TIP3 H287103 2.117 7.552 9.375 2.7380 0.1380 -0.3209 10177TIP3 OH287104 10.575 5.348 12.470 -0.4224 0.0033 0.0112 10177TIP3 H187105 10.581 5.423 12.411 -0.9470 0.3177 0.3384 10177TIP3 H287106 10.576 5.272 12.413 0.2108 0.2571 -0.3229 10178TIP3 OH287107 4.081 11.556 0.628 0.0854 0.4177 0.8701 10178TIP3 H187108 4.160 11.609 0.621 0.5908 -0.5558 -2.4372 10178TIP3 H287109 4.029 11.580 0.551 -1.5747 -0.9796 1.4872 10179TIP3 OH287110 6.212 0.630 11.101 0.9524 0.3080 -0.4009 10179TIP3 H187111 6.144 0.649 11.036 -1.8572 1.5677 2.5936 10179TIP3 H287112 6.207 0.535 11.113 -0.8948 0.4466 0.2725 10180TIP3 OH287113 4.603 2.911 9.406 -0.4741 -0.1677 0.4535 10180TIP3 H187114 4.655 2.894 9.327 0.8993 0.2916 1.2206 10180TIP3 H287115 4.544 2.981 9.381 -0.2553 -0.2275 -0.2589 10181TIP3 OH287116 1.714 5.649 12.377 -0.1313 -0.0910 -0.5215 10181TIP3 H187117 1.765 5.716 12.423 -0.9602 -0.5132 1.1060 10181TIP3 H287118 1.769 5.571 12.381 -0.1619 -0.1035 -0.3072 10182TIP3 OH287119 2.062 6.259 11.472 0.3037 0.1984 -0.4768 10182TIP3 H187120 2.044 6.230 11.561 -1.3670 1.4123 -0.3774 10182TIP3 H287121 2.021 6.194 11.415 -1.3552 1.0224 -0.2838 10183TIP3 OH287122 11.530 3.687 1.432 -0.3207 -0.1842 0.1325 10183TIP3 H187123 11.577 3.713 1.353 1.0525 -0.7928 0.7216 10183TIP3 H287124 11.597 3.685 1.501 -1.3183 -0.5249 1.1251 10184TIP3 OH287125 7.341 10.460 12.519 -0.2733 -0.1592 -0.1530 10184TIP3 H187126 7.275 10.480 12.586 0.2918 -0.2778 0.4573 10184TIP3 H287127 7.410 10.414 12.567 -0.6148 -1.7545 -1.1456 10185TIP3 OH287128 5.968 0.822 11.832 -0.1475 0.1848 -0.3023 10185TIP3 H187129 6.045 0.856 11.878 -1.1428 0.3371 1.3074 10185TIP3 H287130 5.998 0.811 11.741 1.8831 -0.1570 0.3543 10186TIP3 OH287131 0.862 6.220 10.404 0.2049 0.6067 -0.0386 10186TIP3 H187132 0.868 6.301 10.454 0.4878 0.5415 0.0314 10186TIP3 H287133 0.941 6.218 10.350 1.1844 -0.5484 1.3561 10187TIP3 OH287134 4.970 6.735 9.752 -0.1500 0.7019 -0.7915 10187TIP3 H187135 4.908 6.724 9.681 -1.1954 -0.3104 0.2441 10187TIP3 H287136 5.009 6.649 9.765 1.0984 1.1970 -1.0606 10188TIP3 OH287137 0.866 0.792 10.902 -0.0497 0.0150 -0.1663 10188TIP3 H187138 0.956 0.787 10.872 0.1509 0.8555 0.2660 10188TIP3 H287139 0.817 0.825 10.827 0.5445 2.7112 0.5056 10189TIP3 OH287140 5.957 11.269 8.530 -0.2467 -0.4905 -0.1046 10189TIP3 H187141 6.015 11.292 8.603 0.1211 1.0828 -0.8401 10189TIP3 H287142 5.954 11.173 8.530 -0.6098 -0.5305 2.2287 10190TIP3 OH287143 4.250 3.377 0.991 0.3083 -0.3000 0.2866 10190TIP3 H187144 4.295 3.460 1.005 0.7261 -0.3874 -0.4660 10190TIP3 H287145 4.273 3.324 1.068 1.2793 -0.2458 0.0437 10191TIP3 OH287146 9.221 6.513 2.674 -0.4624 -0.4803 0.2504 10191TIP3 H187147 9.221 6.596 2.722 -2.9449 -0.9218 1.1143 10191TIP3 H287148 9.268 6.452 2.731 -0.5964 -0.2228 0.6385 10192TIP3 OH287149 1.582 6.774 0.109 -0.2166 -0.3983 0.5411 10192TIP3 H187150 1.525 6.698 0.121 -1.7768 0.8165 1.3162 10192TIP3 H287151 1.638 6.776 0.186 -1.3929 0.1924 1.4107 10193TIP3 OH287152 1.301 1.345 0.742 -0.5962 0.4740 0.6403 10193TIP3 H187153 1.341 1.285 0.679 0.5488 0.6804 1.1357 10193TIP3 H287154 1.213 1.360 0.709 0.0777 0.8388 -1.1166 10194TIP3 OH287155 4.483 8.317 12.230 0.5216 -0.3644 0.3843 10194TIP3 H187156 4.458 8.258 12.302 1.3048 -1.9474 -0.5682 10194TIP3 H287157 4.401 8.356 12.201 -0.1296 -1.5157 0.6153 10195TIP3 OH287158 2.309 10.405 0.623 -0.0012 0.7214 -0.5176 10195TIP3 H187159 2.385 10.352 0.602 0.9391 1.2515 1.2659 10195TIP3 H287160 2.301 10.467 0.550 1.2189 0.5816 -0.7922 10196TIP3 OH287161 2.590 9.357 4.522 -0.2682 0.2961 0.1145 10196TIP3 H187162 2.516 9.302 4.496 0.5583 -0.8889 0.2071 10196TIP3 H287163 2.578 9.369 4.616 0.7775 -1.7031 0.5574 10197TIP3 OH287164 4.154 7.810 3.222 -0.1529 0.3226 -0.8777 10197TIP3 H187165 4.243 7.776 3.234 -0.2859 0.5871 1.2890 10197TIP3 H287166 4.146 7.878 3.289 -1.9240 0.4362 -1.1802 10198TIP3 OH287167 2.464 10.247 0.308 0.6217 0.1772 0.6494 10198TIP3 H187168 2.468 10.304 0.231 2.1252 1.1414 1.4056 10198TIP3 H287169 2.386 10.193 0.293 0.0780 1.3015 -0.8684 10199TIP3 OH287170 4.188 10.196 2.167 -0.8002 0.1691 -0.0367 10199TIP3 H187171 4.210 10.270 2.110 -1.3787 0.2166 -0.2024 10199TIP3 H287172 4.119 10.149 2.120 -0.6250 -0.3289 0.1906 10200TIP3 OH287173 10.566 9.324 10.973 0.3114 0.1390 -0.5350 10200TIP3 H187174 10.549 9.412 10.941 -0.6963 -0.0491 -0.5600 10200TIP3 H287175 10.613 9.336 11.055 2.8483 0.6378 -1.9807 10201TIP3 OH287176 1.819 6.241 12.269 0.4844 0.0115 0.0108 10201TIP3 H187177 1.860 6.239 12.355 0.0168 1.8832 0.3330 10201TIP3 H287178 1.746 6.180 12.275 -0.1840 0.8868 1.3198 10202TIP3 OH287179 8.530 2.802 4.789 0.0921 0.3377 -0.0443 10202TIP3 H187180 8.440 2.770 4.781 0.7797 -1.4254 -1.5351 10202TIP3 H287181 8.526 2.867 4.859 -1.9796 -1.0458 1.2571 10203TIP3 OH287182 6.011 10.238 0.009 -0.0367 0.3404 -0.3423 10203TIP3 H187183 6.066 10.169 -0.027 -0.5370 -0.0879 -0.2822 10203TIP3 H287184 5.991 10.209 0.098 -0.4630 0.4403 -0.4058 10204TIP3 OH287185 10.647 3.147 13.552 0.0134 -0.2887 0.5056 10204TIP3 H187186 10.683 3.065 13.585 -2.1519 -0.9365 1.4394 10204TIP3 H287187 10.581 3.120 13.488 -2.2997 0.5219 2.4033 10205TIP3 OH287188 3.464 3.539 0.212 0.1946 -0.5921 0.0248 10205TIP3 H187189 3.495 3.622 0.176 1.3370 -1.2401 -0.5240 10205TIP3 H287190 3.434 3.489 0.137 0.7667 -1.1885 0.1777 10206TIP3 OH287191 11.148 3.582 2.937 -0.3017 -0.6486 -0.0295 10206TIP3 H187192 11.196 3.663 2.957 -1.5374 0.5240 -1.6009 10206TIP3 H287193 11.147 3.578 2.842 -0.3122 -2.5290 0.0177 10207TIP3 OH287194 0.483 3.615 11.047 0.3635 0.0593 0.1017 10207TIP3 H187195 0.426 3.681 11.008 -0.2887 -0.6683 -0.1777 10207TIP3 H287196 0.425 3.558 11.097 0.8661 -0.5600 -0.0020 10208TIP3 OH287197 8.462 0.068 12.755 -0.0969 0.0428 0.3053 10208TIP3 H187198 8.529 0.065 12.687 0.0826 0.3453 0.4637 10208TIP3 H287199 8.388 0.021 12.717 -0.4410 1.2509 -0.5989 10209TIP3 OH287200 5.144 10.675 10.520 -0.1587 -0.2518 0.3455 10209TIP3 H187201 5.053 10.692 10.543 -1.2490 -2.3110 -1.9648 10209TIP3 H287202 5.163 10.737 10.450 0.0383 -0.1842 0.4578 10210TIP3 OH287203 2.705 4.018 12.511 -0.0507 0.1778 -0.2507 10210TIP3 H187204 2.724 4.062 12.428 0.4748 0.3334 -0.0471 10210TIP3 H287205 2.640 3.951 12.487 0.1626 0.1594 -0.8026 10211TIP3 OH287206 8.486 6.679 9.730 0.2234 0.1554 -0.4594 10211TIP3 H187207 8.460 6.610 9.669 -0.7746 -0.9800 1.1697 10211TIP3 H287208 8.407 6.698 9.780 1.4242 -0.2128 1.6647 10212TIP3 OH287209 4.266 7.800 8.845 0.5046 -0.1036 0.3747 10212TIP3 H187210 4.309 7.795 8.930 2.2000 -0.4604 -0.4445 10212TIP3 H287211 4.230 7.713 8.831 1.6437 -0.5393 0.0525 10213TIP3 OH287212 11.036 1.593 9.295 -0.0576 -0.0775 0.1299 10213TIP3 H187213 10.973 1.556 9.233 0.1094 0.0272 -0.1024 10213TIP3 H287214 11.032 1.535 9.371 0.8319 -1.0750 -0.5648 10214TIP3 OH287215 2.227 2.503 1.218 -0.2019 0.3761 -0.1753 10214TIP3 H187216 2.133 2.514 1.211 -0.2481 1.4189 1.5695 10214TIP3 H287217 2.238 2.417 1.259 -0.3400 -0.0742 -1.0520 10215TIP3 OH287218 9.499 5.644 0.465 -0.3233 -0.2826 0.5669 10215TIP3 H187219 9.588 5.650 0.498 0.7527 -3.3180 -1.4076 10215TIP3 H287220 9.498 5.705 0.390 -0.1767 0.3180 1.0426 10216TIP3 OH287221 5.449 3.540 9.386 -0.0241 -0.5588 -0.5622 10216TIP3 H187222 5.374 3.569 9.333 0.3149 0.5062 -0.4929 10216TIP3 H287223 5.524 3.584 9.346 0.6549 -1.9854 -0.9147 10217TIP3 OH287224 1.851 3.276 10.505 -0.1669 -1.1300 -0.1357 10217TIP3 H187225 1.756 3.268 10.518 -0.5263 -0.5942 -2.0920 10217TIP3 H287226 1.880 3.187 10.487 -0.7204 -1.0229 -1.7587 10218TIP3 OH287227 4.727 5.282 11.100 -0.1784 0.4219 0.1138 10218TIP3 H187228 4.657 5.255 11.042 -0.4500 0.0983 0.5898 10218TIP3 H287229 4.797 5.311 11.041 -1.1035 1.7947 -0.3627 10219TIP3 OH287230 10.164 8.843 2.175 0.0135 0.2198 0.1898 10219TIP3 H187231 10.109 8.921 2.185 1.6132 1.5637 -1.0220 10219TIP3 H287232 10.214 8.839 2.257 -0.1748 0.3757 0.3138 10220TIP3 OH287233 9.153 0.582 11.808 -0.3488 -0.4945 -0.8846 10220TIP3 H187234 9.197 0.598 11.892 0.0490 1.9672 -1.5098 10220TIP3 H287235 9.221 0.544 11.752 0.7269 2.0463 -1.4285 10221TIP3 OH287236 2.039 8.572 11.522 0.0482 -0.0569 0.5649 10221TIP3 H187237 2.092 8.652 11.522 0.9157 -0.5635 2.6970 10221TIP3 H287238 2.078 8.518 11.591 -0.7725 -2.1666 -0.5563 10222TIP3 OH287239 4.498 1.110 8.774 0.2524 -0.0884 0.7093 10222TIP3 H187240 4.560 1.101 8.702 -1.7320 -0.0249 -1.0932 10222TIP3 H287241 4.484 1.204 8.782 -0.3037 -0.1493 0.4812 10223TIP3 OH287242 8.387 8.760 2.119 0.1408 0.3488 0.4611 10223TIP3 H187243 8.450 8.741 2.188 -0.9921 0.5958 1.5972 10223TIP3 H287244 8.355 8.674 2.091 1.6348 0.1562 -0.8048 10224TIP3 OH287245 10.491 5.152 10.628 0.1892 0.4045 0.5596 10224TIP3 H187246 10.547 5.145 10.550 -0.9524 -1.0746 -0.1720 10224TIP3 H287247 10.522 5.082 10.685 -0.4235 0.0603 0.4710 10225TIP3 OH287248 1.193 4.090 10.541 -0.0409 -0.4347 -0.2959 10225TIP3 H187249 1.156 4.029 10.605 2.7066 -2.3597 -0.3478 10225TIP3 H287250 1.226 4.163 10.594 1.2431 -1.4997 0.4283 10226TIP3 OH287251 3.368 1.402 12.826 -0.2573 0.3320 -0.1665 10226TIP3 H187252 3.316 1.338 12.874 -1.3604 -0.0843 -1.8476 10226TIP3 H287253 3.310 1.434 12.758 1.6794 -0.1993 -2.1667 10227TIP3 OH287254 1.406 9.783 9.917 0.2241 0.1000 -0.0791 10227TIP3 H187255 1.352 9.855 9.951 -0.4494 -1.2545 1.8708 10227TIP3 H287256 1.475 9.771 9.982 0.5998 -0.7176 -0.6087 10228TIP3 OH287257 11.241 10.867 0.737 0.3409 0.3036 -0.2924 10228TIP3 H187258 11.283 10.784 0.711 -0.2267 -0.4123 0.9901 10228TIP3 H287259 11.158 10.867 0.690 -0.7173 -1.0266 1.4619 10229TIP3 OH287260 6.910 6.077 9.303 0.2418 -0.1960 -0.0677 10229TIP3 H187261 6.870 6.163 9.314 0.6727 0.0601 -0.4986 10229TIP3 H287262 6.946 6.078 9.215 1.2691 -0.3923 0.3354 10230TIP3 OH287263 2.029 5.155 10.578 -0.4693 0.0698 0.0728 10230TIP3 H187264 2.099 5.152 10.643 0.3752 -0.3643 -0.8283 10230TIP3 H287265 2.024 5.247 10.551 0.8343 -0.1307 -0.9648 10231TIP3 OH287266 9.754 3.035 0.103 -0.0973 -0.2048 -0.2344 10231TIP3 H187267 9.794 3.117 0.075 0.8661 -1.3459 -2.4977 10231TIP3 H287268 9.671 3.031 0.055 -0.4736 -0.2305 0.4158 10232TIP3 OH287269 0.691 8.651 9.525 0.3675 0.5219 -0.1764 10232TIP3 H187270 0.630 8.717 9.558 -0.8149 0.0740 -1.3409 10232TIP3 H287271 0.701 8.673 9.432 0.6819 -0.3924 -0.3666 10233TIP3 OH287272 4.706 1.695 11.954 0.6566 0.3031 0.1645 10233TIP3 H187273 4.767 1.694 11.880 0.3456 -2.1313 -0.1289 10233TIP3 H287274 4.662 1.780 11.947 -0.4107 -0.4041 -3.3458 10234TIP3 OH287275 2.477 4.714 10.268 -0.7015 -0.2563 -0.6779 10234TIP3 H187276 2.409 4.780 10.277 0.9664 1.6539 -1.2604 10234TIP3 H287277 2.495 4.711 10.174 -0.3236 -1.0904 -0.5892 10235TIP3 OH287278 1.428 6.341 13.108 0.3946 -0.3582 0.2509 10235TIP3 H187279 1.521 6.361 13.100 0.1526 1.1367 0.8871 10235TIP3 H287280 1.424 6.245 13.112 1.6061 -0.6864 -3.2925 10236TIP3 OH287281 6.550 3.517 11.560 -0.6232 -0.4556 0.3000 10236TIP3 H187282 6.644 3.498 11.568 -0.8086 -0.9553 1.6108 10236TIP3 H287283 6.542 3.609 11.582 -0.4184 -0.3674 0.0084 10237TIP3 OH287284 8.408 9.836 1.667 0.6532 -0.9330 -0.1596 10237TIP3 H187285 8.358 9.911 1.634 1.3052 0.0231 0.9257 10237TIP3 H287286 8.358 9.806 1.743 0.9024 -0.9749 -0.0122 10238TIP3 OH287287 10.410 5.171 9.583 0.1659 0.6632 -0.4336 10238TIP3 H187288 10.321 5.194 9.612 -0.3227 0.2933 -1.5904 10238TIP3 H287289 10.467 5.230 9.633 -0.9242 3.4488 -2.2008 10239TIP3 OH287290 4.916 4.086 10.961 0.2179 0.1470 0.0629 10239TIP3 H187291 4.971 4.115 11.034 -0.4822 -1.1788 1.1635 10239TIP3 H287292 4.841 4.044 11.002 -0.2876 -0.4905 -1.4302 10240TIP3 OH287293 5.683 1.062 11.211 -0.2841 0.3865 -0.3258 10240TIP3 H187294 5.618 1.037 11.276 -0.2245 -1.9540 -1.0866 10240TIP3 H287295 5.755 1.000 11.224 -0.6646 -0.7912 -3.1770 10241TIP3 OH287296 10.076 6.661 10.970 -0.1131 0.3079 -0.1039 10241TIP3 H187297 10.107 6.656 10.880 -1.0601 2.6816 -0.6507 10241TIP3 H287298 10.109 6.745 11.003 -1.7212 0.5964 0.9236 10242TIP3 OH287299 5.026 9.254 10.288 -0.4315 0.1817 0.0673 10242TIP3 H187300 4.954 9.216 10.337 -0.1346 -0.0425 0.3353 10242TIP3 H287301 5.034 9.343 10.321 1.0585 -0.5712 1.8943 10243TIP3 OH287302 6.590 10.014 11.694 0.0860 -0.2428 0.0745 10243TIP3 H187303 6.564 9.925 11.669 0.3030 -0.5185 0.8159 10243TIP3 H287304 6.546 10.030 11.777 0.1865 0.2780 0.0309 10244TIP3 OH287305 0.936 3.637 10.363 -0.0261 -0.7210 -0.5779 10244TIP3 H187306 0.971 3.591 10.440 0.2673 -1.3436 -1.0734 10244TIP3 H287307 0.897 3.568 10.309 0.7405 -0.4616 -1.5039 10245TIP3 OH287308 3.597 1.277 12.688 -0.4793 -0.2305 -0.7017 10245TIP3 H187309 3.523 1.296 12.746 0.2188 0.4341 0.0108 10245TIP3 H287310 3.674 1.286 12.744 0.0771 -3.6945 -0.6748 10246TIP3 OH287311 11.047 1.637 4.227 0.0087 0.5687 -0.3103 10246TIP3 H187312 10.955 1.655 4.247 -0.2431 0.4250 -1.3005 10246TIP3 H287313 11.082 1.720 4.196 0.7417 1.1338 1.8111 10247TIP3 OH287314 11.121 9.295 0.554 0.2134 -0.2745 -0.2749 10247TIP3 H187315 11.058 9.259 0.491 -1.7896 0.0466 1.4626 10247TIP3 H287316 11.117 9.236 0.629 -2.0259 2.5432 2.0410 10248TIP3 OH287317 9.750 1.909 3.310 -0.5453 0.1354 0.8507 10248TIP3 H187318 9.844 1.894 3.297 -0.2258 -0.1584 3.0933 10248TIP3 H287319 9.713 1.906 3.222 1.3519 -1.1236 0.0258 10249TIP3 OH287320 7.588 2.929 1.344 0.0817 0.0566 0.2317 10249TIP3 H187321 7.503 2.887 1.353 0.1782 -0.0396 0.7118 10249TIP3 H287322 7.590 2.959 1.253 0.2119 -1.4236 -0.2846 10250TIP3 OH287323 3.931 2.761 4.316 0.2699 -0.8675 -0.0247 10250TIP3 H187324 3.913 2.756 4.222 0.5865 -2.1444 -0.0411 10250TIP3 H287325 3.849 2.735 4.357 -0.5939 1.8210 0.1611 10251TIP3 OH287326 1.812 7.914 12.210 -0.6901 -0.3458 0.0595 10251TIP3 H187327 1.776 7.862 12.138 -0.6963 0.7015 -0.7093 10251TIP3 H287328 1.895 7.870 12.230 -0.8557 -0.8602 -0.3363 10252TIP3 OH287329 1.839 4.128 9.132 0.2841 -0.2130 -0.0417 10252TIP3 H187330 1.801 4.205 9.173 -0.3708 -0.2818 -0.4881 10252TIP3 H287331 1.837 4.147 9.038 1.6189 -0.1149 -0.0612 10253TIP3 OH287332 1.417 7.233 12.870 0.4980 1.0480 0.0349 10253TIP3 H187333 1.393 7.299 12.806 0.1034 0.7256 -0.1558 10253TIP3 H287334 1.334 7.190 12.892 0.5510 1.4626 1.1010 10254TIP3 OH287335 2.799 0.100 13.019 0.0796 0.5520 0.0085 10254TIP3 H187336 2.726 0.037 13.024 1.2126 -0.7334 1.4393 10254TIP3 H287337 2.757 0.184 13.003 -1.4741 -0.5900 -2.4914 10255TIP3 OH287338 0.399 3.506 10.112 0.2774 0.1372 0.8009 10255TIP3 H187339 0.486 3.542 10.097 0.0656 -0.0963 -1.2449 10255TIP3 H287340 0.415 3.425 10.160 1.1770 0.1300 0.5113 10256TIP3 OH287341 8.846 3.598 10.414 -0.1147 -0.5216 -0.3678 10256TIP3 H187342 8.789 3.604 10.337 0.1329 0.1300 -0.5039 10256TIP3 H287343 8.935 3.605 10.378 -0.0191 2.2048 0.1478 10257TIP3 OH287344 2.106 1.976 11.187 -0.1485 -0.1657 0.5472 10257TIP3 H187345 2.188 2.012 11.221 0.2418 -0.9344 0.4554 10257TIP3 H287346 2.082 1.907 11.249 -0.9635 0.3446 0.8080 10258TIP3 OH287347 10.598 6.963 11.608 0.2036 -0.1068 -0.2740 10258TIP3 H187348 10.557 7.049 11.610 -2.5700 -1.3048 -0.4325 10258TIP3 H287349 10.679 6.976 11.559 -0.2100 2.3510 -0.4367 10259TIP3 OH287350 1.257 4.646 4.239 -0.0868 0.2244 -0.0194 10259TIP3 H187351 1.219 4.589 4.172 1.4380 -0.1161 -0.6359 10259TIP3 H287352 1.203 4.725 4.238 -0.7879 -0.2541 -0.8179 10260TIP3 OH287353 1.199 8.017 4.301 -0.1966 -0.0004 0.3347 10260TIP3 H187354 1.120 8.068 4.286 -0.2359 0.3997 1.7156 10260TIP3 H287355 1.241 8.011 4.215 -2.0713 -0.8671 -0.5656 10261TIP3 OH287356 2.463 9.437 9.957 -0.2910 0.2536 0.7216 10261TIP3 H187357 2.369 9.432 9.970 0.0217 -1.1122 2.8670 10261TIP3 H287358 2.488 9.522 9.994 -0.6284 0.6014 0.1777 10262TIP3 OH287359 9.617 9.075 0.086 0.1075 -0.1241 0.0908 10262TIP3 H187360 9.612 9.170 0.087 -0.6512 -0.1588 0.3477 10262TIP3 H287361 9.700 9.055 0.129 0.4190 0.4276 -0.2546 10263TIP3 OH287362 2.977 5.624 12.751 -0.1992 -0.4160 -0.0206 10263TIP3 H187363 2.978 5.663 12.663 1.3179 0.7713 0.4790 10263TIP3 H287364 3.033 5.546 12.743 -1.3867 -1.2527 -0.4685 10264TIP3 OH287365 10.117 4.706 10.436 0.1022 -0.6580 -0.6270 10264TIP3 H187366 10.194 4.654 10.411 0.3705 0.0269 -1.2789 10264TIP3 H287367 10.056 4.643 10.473 0.0537 -1.6012 -2.2380 10265TIP3 OH287368 3.229 5.319 11.773 0.0565 0.4106 0.2700 10265TIP3 H187369 3.181 5.259 11.716 0.5882 -0.3876 0.6466 10265TIP3 H287370 3.291 5.263 11.820 1.0911 1.3532 0.0770 10266TIP3 OH287371 2.267 11.622 12.692 0.7869 -0.2447 0.2354 10266TIP3 H187372 2.326 11.636 12.619 1.1617 0.6037 0.6930 10266TIP3 H287373 2.199 11.564 12.657 1.0193 0.0579 -0.7444 10267TIP3 OH287374 8.973 5.272 9.668 -0.0492 0.1403 0.0279 10267TIP3 H187375 8.886 5.234 9.651 -0.2574 0.5994 0.0626 10267TIP3 H287376 8.972 5.355 9.620 0.6478 -0.2041 -0.5939 10268TIP3 OH287377 0.240 4.965 12.685 -0.1525 0.0906 -0.1727 10268TIP3 H187378 0.331 4.979 12.659 -0.4552 -1.0207 -1.9915 10268TIP3 H287379 0.211 5.050 12.719 1.9114 0.1261 1.7117 10269TIP3 OH287380 3.651 8.331 10.726 -0.4959 0.2590 -0.0863 10269TIP3 H187381 3.564 8.301 10.753 -0.4311 -1.2573 -1.4082 10269TIP3 H287382 3.637 8.366 10.638 -0.1371 2.0731 0.5434 10270TIP3 OH287383 1.929 9.340 12.882 0.1575 -0.4189 -0.0827 10270TIP3 H187384 1.940 9.425 12.839 -1.4727 -0.0481 0.1668 10270TIP3 H287385 1.992 9.342 12.954 0.0887 0.6188 -0.0350 10271TIP3 OH287386 3.281 1.511 12.256 -0.0633 -0.1681 0.3437 10271TIP3 H187387 3.218 1.582 12.255 -1.1741 -1.0796 1.7378 10271TIP3 H287388 3.335 1.528 12.333 -0.6947 -1.0921 1.0157 10272TIP3 OH287389 5.021 4.486 12.516 -0.1460 0.5665 -0.7474 10272TIP3 H187390 5.103 4.454 12.553 -0.6284 0.2094 0.0348 10272TIP3 H287391 4.981 4.537 12.586 -1.5151 -0.8861 -0.4129 10273TIP3 OH287392 7.137 5.674 1.442 -0.0934 -0.1688 0.1016 10273TIP3 H187393 7.082 5.740 1.400 -0.3055 -0.7746 -0.5727 10273TIP3 H287394 7.162 5.714 1.526 0.5646 1.1689 -0.6901 10274TIP3 OH287395 4.229 5.010 1.082 0.4449 -0.2261 -0.2217 10274TIP3 H187396 4.164 5.057 1.135 0.5948 0.7116 -0.8335 10274TIP3 H287397 4.236 4.924 1.123 0.6861 0.5283 1.3789 10275TIP3 OH287398 10.755 0.153 11.001 0.1902 -0.2623 -0.0351 10275TIP3 H187399 10.679 0.141 10.944 0.0710 -2.1607 0.4743 10275TIP3 H287400 10.830 0.135 10.945 0.1044 -1.3739 0.1815 10276TIP3 OH287401 1.910 0.512 10.929 -0.1028 -0.0861 -0.5304 10276TIP3 H187402 1.899 0.418 10.914 1.1502 -0.5909 1.4401 10276TIP3 H287403 1.835 0.536 10.984 -0.9957 0.3263 -1.8839 10277TIP3 OH287404 0.548 0.822 9.046 0.6639 0.1997 0.4408 10277TIP3 H187405 0.537 0.768 9.125 1.1317 0.0658 0.4204 10277TIP3 H287406 0.580 0.760 8.980 1.2005 0.5041 0.4161 10278TIP3 OH287407 0.905 2.032 9.534 0.1075 -0.5367 -0.4393 10278TIP3 H187408 0.950 2.065 9.612 -0.7873 -1.6644 0.5788 10278TIP3 H287409 0.935 2.090 9.463 1.9850 -0.3356 0.4688 10279TIP3 OH287410 7.724 10.164 8.043 -0.5118 -0.3674 -0.3143 10279TIP3 H187411 7.646 10.113 8.021 -0.1673 -0.6774 -0.8394 10279TIP3 H287412 7.691 10.251 8.063 -0.8506 -0.0812 -2.0244 10280TIP3 OH287413 8.073 5.689 11.371 0.1415 -0.4388 -0.1412 10280TIP3 H187414 8.052 5.633 11.446 4.1463 -1.9989 0.0527 10280TIP3 H287415 8.047 5.637 11.295 -0.1001 -0.6591 0.0868 10281TIP3 OH287416 7.517 6.104 8.895 0.4860 -0.4498 -0.3582 10281TIP3 H187417 7.525 6.180 8.837 0.1288 0.1072 0.3146 10281TIP3 H287418 7.429 6.110 8.932 0.0174 -1.8447 -1.1804 10282TIP3 OH287419 6.910 4.278 12.118 -0.4046 -0.0565 0.0550 10282TIP3 H187420 6.883 4.292 12.209 -1.7350 0.8817 -0.4653 10282TIP3 H287421 6.869 4.195 12.093 -0.3425 -0.1298 0.1965 10283TIP3 OH287422 3.569 4.473 9.524 -0.0092 0.0937 -0.1167 10283TIP3 H187423 3.609 4.438 9.444 0.9031 2.0239 -0.5692 10283TIP3 H287424 3.628 4.448 9.594 -1.5162 -2.8196 0.2502 10284TIP3 OH287425 7.098 7.344 8.938 0.3143 0.2052 0.8759 10284TIP3 H187426 7.087 7.364 8.845 -0.3058 1.2005 1.1533 10284TIP3 H287427 7.153 7.266 8.939 -1.8506 -1.4707 -0.4300 10285TIP3 OH287428 1.211 3.704 2.954 0.4295 -0.4522 0.3350 10285TIP3 H187429 1.124 3.715 2.917 0.8457 -1.4573 -1.0496 10285TIP3 H287430 1.250 3.792 2.951 0.0812 -0.3186 -0.7248 10286TIP3 OH287431 0.253 9.095 12.157 0.6577 0.2371 -0.1865 10286TIP3 H187432 0.168 9.080 12.198 0.6737 0.0235 -0.2335 10286TIP3 H287433 0.299 9.011 12.164 1.2457 0.6151 0.7240 10287TIP3 OH287434 1.951 11.282 10.455 -0.0090 0.4417 0.2938 10287TIP3 H187435 1.992 11.207 10.497 -1.3316 0.7167 2.2071 10287TIP3 H287436 2.023 11.330 10.416 0.8709 -1.7782 -0.9892 10288TIP3 OH287437 7.360 3.523 11.348 0.3202 0.4819 -0.0112 10288TIP3 H187438 7.455 3.513 11.356 0.4941 -0.6596 -2.6680 10288TIP3 H287439 7.325 3.461 11.413 1.3695 0.4740 0.5834 10289TIP3 OH287440 6.861 9.013 10.335 -0.8199 0.6712 -0.7899 10289TIP3 H187441 6.766 8.998 10.335 -0.5310 -1.4292 -0.8905 10289TIP3 H287442 6.898 8.934 10.297 1.0282 1.2730 -0.3506 10290TIP3 OH287443 5.469 4.043 9.956 -0.1293 0.5157 0.0617 10290TIP3 H187444 5.486 4.020 9.865 0.3330 -1.7522 0.6566 10290TIP3 H287445 5.375 4.058 9.961 -0.0372 1.4926 -0.9355 10291TIP3 OH287446 6.738 1.743 1.418 0.0638 -0.1761 0.2231 10291TIP3 H187447 6.680 1.812 1.449 0.6265 0.4830 -0.1402 10291TIP3 H287448 6.816 1.751 1.474 0.6690 0.3625 -0.6558 10292TIP3 OH287449 11.374 3.527 9.410 0.1119 -0.3763 0.4124 10292TIP3 H187450 11.396 3.436 9.390 0.1016 -0.4374 0.6698 10292TIP3 H287451 11.415 3.543 9.495 2.7626 0.8098 -0.9760 10293TIP3 OH287452 3.832 10.791 12.002 -0.4081 -0.6894 0.3569 10293TIP3 H187453 3.916 10.816 11.963 0.2192 -0.7628 1.5998 10293TIP3 H287454 3.817 10.702 11.970 0.6262 -1.1528 1.0931 10294TIP3 OH287455 9.949 4.727 13.192 0.4529 0.1871 -0.0090 10294TIP3 H187456 10.034 4.693 13.163 -0.4118 -1.4299 -0.7726 10294TIP3 H287457 9.965 4.756 13.282 1.4205 -1.8598 0.5626 10295TIP3 OH287458 11.411 1.625 12.699 -0.0206 -0.1950 0.3761 10295TIP3 H187459 11.329 1.674 12.706 -0.3857 -0.2967 -2.1052 10295TIP3 H287460 11.408 1.586 12.611 3.0703 0.5438 -0.1884 10296TIP3 OH287461 9.896 7.565 0.145 -0.2376 -0.0465 -0.2413 10296TIP3 H187462 9.885 7.644 0.091 -0.5728 -0.1347 -0.3010 10296TIP3 H287463 9.918 7.496 0.082 1.7138 0.3260 -0.0402 10297TIP3 OH287464 7.965 1.111 11.312 0.5445 -0.1920 -0.3329 10297TIP3 H187465 7.940 1.043 11.373 0.7538 -0.9087 -1.0327 10297TIP3 H287466 7.883 1.139 11.271 0.1841 1.3280 1.2782 10298TIP3 OH287467 9.130 3.630 10.569 0.0720 0.2614 0.9656 10298TIP3 H187468 9.091 3.718 10.574 -1.1633 -0.0755 -1.1940 10298TIP3 H287469 9.202 3.640 10.506 0.2441 -0.1618 1.0921 10299TIP3 OH287470 4.512 5.631 11.132 -0.0077 0.1809 -0.1888 10299TIP3 H187471 4.580 5.587 11.182 -0.3037 0.1665 0.2077 10299TIP3 H287472 4.554 5.711 11.100 0.3807 -0.1337 -0.4871 10300TIP3 OH287473 0.113 7.344 1.855 0.1983 0.4983 -0.3094 10300TIP3 H187474 0.124 7.362 1.761 -0.0551 -1.4668 -0.7505 10300TIP3 H287475 0.108 7.249 1.861 -0.3878 0.6136 1.6566 10301TIP3 OH287476 3.608 2.868 10.403 0.8448 0.0568 0.0283 10301TIP3 H187477 3.656 2.842 10.324 0.8342 1.3213 -0.4256 10301TIP3 H287478 3.558 2.945 10.376 -0.0735 -0.1930 0.9704 10302TIP3 OH287479 7.309 0.845 12.439 0.1453 0.5027 -0.4837 10302TIP3 H187480 7.228 0.879 12.401 -0.2858 0.9229 0.7436 10302TIP3 H287481 7.321 0.897 12.519 1.7770 0.6243 -0.7863 10303TIP3 OH287482 6.312 4.072 12.562 0.2729 -0.2720 0.1672 10303TIP3 H187483 6.313 4.031 12.648 -2.0745 -1.3102 -0.2417 10303TIP3 H287484 6.333 4.002 12.501 0.9195 0.2324 -0.2099 10304TIP3 OH287485 3.635 10.030 4.037 -0.1425 -0.1744 0.1720 10304TIP3 H187486 3.545 10.015 4.009 0.0131 1.3241 -1.2712 10304TIP3 H287487 3.688 9.981 3.975 0.0779 -0.3264 0.4746 10305TIP3 OH287488 9.983 2.092 1.848 -0.5627 0.1328 0.3365 10305TIP3 H187489 9.941 2.006 1.838 0.3024 -0.3672 0.8902 10305TIP3 H287490 10.031 2.087 1.930 -1.9330 1.7896 1.3009 10306TIP3 OH287491 4.900 0.455 2.662 -0.2130 0.0218 0.7765 10306TIP3 H187492 4.875 0.486 2.575 0.0577 -0.0347 0.6788 10306TIP3 H287493 4.835 0.387 2.682 -0.5211 0.3161 0.7925 10307TIP3 OH287494 2.174 3.702 8.718 0.1648 -0.0286 0.7752 10307TIP3 H187495 2.189 3.615 8.756 -0.4898 0.4839 2.3063 10307TIP3 H287496 2.262 3.739 8.707 0.5043 -1.2523 -0.8749 10308TIP3 OH287497 4.373 8.304 11.931 -0.3168 0.1709 -0.1369 10308TIP3 H187498 4.311 8.286 12.002 -0.2752 -0.6838 -0.2993 10308TIP3 H287499 4.318 8.305 11.852 -0.4477 1.6598 -0.0604 10309TIP3 OH287500 4.159 0.345 4.582 0.0688 0.1155 0.5532 10309TIP3 H187501 4.196 0.420 4.629 0.0495 1.1016 -0.9460 10309TIP3 H287502 4.216 0.334 4.506 -2.5186 1.5524 -1.7386 10310TIP3 OH287503 2.265 10.522 9.616 0.6304 -0.0426 -0.8737 10310TIP3 H187504 2.342 10.556 9.661 0.0808 0.4102 -0.2699 10310TIP3 H287505 2.284 10.429 9.604 0.7206 -0.2140 0.4500 10311TIP3 OH287506 2.342 4.352 13.360 0.1339 0.1291 0.1014 10311TIP3 H187507 2.282 4.425 13.348 2.0430 1.6748 -0.5072 10311TIP3 H287508 2.421 4.377 13.313 1.2349 -1.8844 0.7346 10312TIP3 OH287509 7.357 2.039 2.091 -0.0837 -0.6165 -0.3286 10312TIP3 H187510 7.443 2.006 2.116 1.0630 2.1341 -0.3464 10312TIP3 H287511 7.340 2.111 2.152 -0.7869 1.0800 -2.3876 10313TIP3 OH287512 1.737 3.536 9.809 -0.0687 0.8020 -0.3069 10313TIP3 H187513 1.646 3.507 9.818 -1.1133 2.6837 -3.2380 10313TIP3 H287514 1.772 3.483 9.737 1.1334 0.2142 0.6840 10314TIP3 OH287515 0.340 5.728 13.036 0.2543 -0.0432 -0.8892 10314TIP3 H187516 0.343 5.636 13.062 2.0866 -0.0642 -1.0368 10314TIP3 H287517 0.251 5.741 13.003 -1.8555 -0.3436 3.9396 10315TIP3 OH287518 4.314 11.148 13.274 -0.1777 0.3800 0.3532 10315TIP3 H187519 4.399 11.142 13.319 -0.3014 2.2425 0.9368 10315TIP3 H287520 4.333 11.125 13.183 1.1327 1.4479 0.3175 10316TIP3 OH287521 7.903 3.127 1.317 -0.3331 0.1569 -0.0789 10316TIP3 H187522 7.825 3.160 1.363 0.6115 -0.0260 1.7688 10316TIP3 H287523 7.962 3.099 1.388 1.8779 1.2864 -1.3756 10317TIP3 OH287524 7.841 7.197 0.677 0.1492 -0.2537 -0.8217 10317TIP3 H187525 7.802 7.115 0.709 -1.8425 0.3603 -1.4951 10317TIP3 H287526 7.883 7.172 0.595 0.3277 -0.7737 -0.5755 10318TIP3 OH287527 9.906 10.765 8.747 -0.1100 0.0354 -0.0486 10318TIP3 H187528 9.906 10.855 8.715 -1.8301 0.4386 0.9600 10318TIP3 H287529 9.975 10.763 8.813 0.1265 0.5343 -0.2756 10319TIP3 OH287530 9.162 8.573 3.065 -0.0991 0.0632 -0.2354 10319TIP3 H187531 9.154 8.501 3.128 -0.1956 -0.2755 -0.6271 10319TIP3 H287532 9.245 8.556 3.020 -1.0597 -0.9447 -1.7153 10320TIP3 OH287533 6.517 3.505 11.134 0.4321 -0.3158 0.0061 10320TIP3 H187534 6.488 3.573 11.074 0.9739 -0.0559 0.0270 10320TIP3 H287535 6.469 3.521 11.215 0.2424 -0.2195 -0.1265 10321TIP3 OH287536 6.068 6.548 1.899 0.3414 -0.2855 -0.2778 10321TIP3 H187537 6.134 6.494 1.856 1.7174 1.3831 -0.3693 10321TIP3 H287538 6.114 6.585 1.975 -0.7940 0.1375 0.2220 10322TIP3 OH287539 0.360 7.139 0.922 -0.0380 -1.0771 0.0674 10322TIP3 H187540 0.400 7.074 0.980 -0.6756 -0.6261 1.0301 10322TIP3 H287541 0.282 7.095 0.887 0.1271 -1.2041 -0.1497 10323TIP3 OH287542 9.898 2.977 2.213 -0.7552 0.0853 0.6413 10323TIP3 H187543 9.901 2.886 2.242 0.9920 -0.2491 -0.4669 10323TIP3 H287544 9.908 3.028 2.294 -0.6751 -0.7202 1.1506 10324TIP3 OH287545 1.445 1.952 10.086 -0.2600 -0.4931 0.5357 10324TIP3 H187546 1.528 1.989 10.118 -0.6508 -0.7594 1.9277 10324TIP3 H287547 1.472 1.877 10.033 0.5018 1.1841 -1.5908 10325TIP3 OH287548 2.392 1.849 13.277 -0.3378 1.0097 -0.1066 10325TIP3 H187549 2.415 1.764 13.241 -0.4957 1.0707 -0.3515 10325TIP3 H287550 2.355 1.898 13.203 -3.0118 0.2852 0.6478 10326TIP3 OH287551 1.698 7.877 9.523 0.5037 -0.2044 -0.2555 10326TIP3 H187552 1.787 7.875 9.488 0.3293 1.1283 -0.8472 10326TIP3 H287553 1.710 7.870 9.618 1.5452 3.2032 -0.0048 10327TIP3 OH287554 0.751 10.052 10.487 0.0296 -0.4742 -0.2118 10327TIP3 H187555 0.812 10.002 10.431 1.7713 1.5607 -0.2656 10327TIP3 H287556 0.692 10.095 10.426 -0.1765 -0.8710 -0.2905 10328TIP3 OH287557 9.321 3.316 12.720 -0.3628 -0.2055 0.7276 10328TIP3 H187558 9.270 3.235 12.718 -1.1407 0.2752 0.8350 10328TIP3 H287559 9.391 3.302 12.656 -0.2057 -1.1386 1.0790 10329TIP3 OH287560 7.166 8.629 12.503 0.1723 -0.5812 0.2927 10329TIP3 H187561 7.152 8.554 12.562 2.4441 -1.6862 -0.4487 10329TIP3 H287562 7.174 8.704 12.562 0.8674 -1.4165 1.3032 10330TIP3 OH287563 5.306 10.240 3.627 -0.7774 -0.2134 0.5573 10330TIP3 H187564 5.241 10.238 3.557 1.1083 -1.0058 -1.2474 10330TIP3 H287565 5.384 10.199 3.590 -0.2939 -2.6632 3.7889 10331TIP3 OH287566 11.163 6.680 11.149 0.1072 -0.3820 0.3207 10331TIP3 H187567 11.103 6.720 11.212 -0.9900 0.0838 -0.9649 10331TIP3 H287568 11.123 6.697 11.064 1.7585 -0.6369 -0.5431 10332TIP3 OH287569 4.270 2.162 8.770 0.4982 -0.0957 -0.8056 10332TIP3 H187570 4.350 2.129 8.729 -0.1809 -0.5553 -1.7828 10332TIP3 H287571 4.202 2.101 8.743 -0.3200 0.6878 -0.5596 10333TIP3 OH287572 9.908 4.752 11.288 0.2778 -0.6761 -0.1937 10333TIP3 H187573 9.937 4.815 11.223 0.9656 0.3101 1.0303 10333TIP3 H287574 9.958 4.672 11.268 0.0977 -0.5523 -1.1674 10334TIP3 OH287575 6.700 5.031 8.850 0.1199 -0.2505 -0.3550 10334TIP3 H187576 6.709 5.086 8.771 -2.9537 -0.9685 -1.3228 10334TIP3 H287577 6.749 4.951 8.828 -0.7909 -0.4939 -1.6428 10335TIP3 OH287578 1.795 1.705 8.892 -0.4980 0.2804 0.0222 10335TIP3 H187579 1.745 1.749 8.824 -0.7258 -1.2738 -0.8750 10335TIP3 H287580 1.881 1.691 8.853 -0.1709 0.6343 0.5968 10336TIP3 OH287581 8.626 3.588 12.791 -0.4522 -0.1622 0.2612 10336TIP3 H187582 8.570 3.609 12.865 -0.2966 -0.9582 0.6080 10336TIP3 H287583 8.566 3.560 12.722 -0.4918 -0.9111 0.5967 10337TIP3 OH287584 3.288 7.514 10.964 0.0412 0.4878 -0.3808 10337TIP3 H187585 3.311 7.527 11.056 -0.4637 1.6468 -0.4038 10337TIP3 H287586 3.195 7.534 10.960 -0.1069 -0.2813 -1.0201 10338TIP3 OH287587 5.911 10.797 2.517 0.1927 0.5797 -0.5320 10338TIP3 H187588 5.902 10.720 2.572 0.9583 0.5255 -0.4808 10338TIP3 H287589 5.822 10.831 2.509 0.2386 1.4954 2.0250 10339TIP3 OH287590 0.650 5.435 11.668 -0.4483 -0.0890 -0.7070 10339TIP3 H187591 0.719 5.377 11.635 0.5145 0.9870 -0.6374 10339TIP3 H287592 0.628 5.399 11.754 0.0935 -0.3932 -0.6898 10340TIP3 OH287593 1.580 4.643 8.508 0.0535 -0.0566 0.0972 10340TIP3 H187594 1.654 4.614 8.455 0.0490 0.5869 -0.2804 10340TIP3 H287595 1.618 4.703 8.572 -0.0820 -0.0461 0.1684 10341TIP3 OH287596 5.746 2.942 10.916 -0.0739 0.2723 0.6904 10341TIP3 H187597 5.716 2.986 10.996 -0.0843 -0.8772 1.3369 10341TIP3 H287598 5.675 2.882 10.895 0.2869 -0.0051 0.2664 10342TIP3 OH287599 7.318 11.188 12.751 -0.5800 0.3551 0.3628 10342TIP3 H187600 7.254 11.207 12.682 1.7623 -1.8578 -2.6397 10342TIP3 H287601 7.334 11.094 12.745 0.7044 0.2781 3.1601 10343TIP3 OH287602 2.349 7.627 1.505 0.2385 0.3440 -0.1150 10343TIP3 H187603 2.404 7.673 1.442 -1.5933 -0.1432 -2.2101 10343TIP3 H287604 2.362 7.673 1.588 2.4500 1.2571 -0.9222 10344TIP3 OH287605 3.384 2.273 0.139 -0.1364 -0.2925 -0.4606 10344TIP3 H187606 3.444 2.199 0.134 0.8842 0.3097 1.6768 10344TIP3 H287607 3.367 2.284 0.233 -1.8697 0.9360 -0.8563 10345TIP3 OH287608 2.020 7.481 12.563 0.3134 0.3674 0.0313 10345TIP3 H187609 2.083 7.541 12.524 0.9144 0.3008 0.8841 10345TIP3 H287610 1.941 7.534 12.575 0.5342 0.7258 -0.0937 10346TIP3 OH287611 0.191 7.841 9.229 0.0580 -0.6838 -0.7461 10346TIP3 H187612 0.264 7.869 9.284 1.1936 -1.6136 -1.7316 10346TIP3 H287613 0.166 7.920 9.181 -0.2492 -0.1265 0.2975 10347TIP3 OH287614 10.397 1.349 2.522 0.0321 0.3967 -0.1952 10347TIP3 H187615 10.380 1.432 2.566 -2.2083 -0.5307 0.8468 10347TIP3 H287616 10.314 1.326 2.480 0.8738 -0.8747 -1.2557 10348TIP3 OH287617 8.234 7.546 9.236 -0.4214 -0.0450 0.1504 10348TIP3 H187618 8.248 7.601 9.159 0.5629 0.9341 0.9787 10348TIP3 H287619 8.321 7.542 9.278 -0.1221 -3.3262 -0.5484 10349TIP3 OH287620 0.487 8.135 9.967 -0.1296 -0.2496 -0.3966 10349TIP3 H187621 0.514 8.226 9.955 0.4978 -0.2111 1.0295 10349TIP3 H287622 0.461 8.105 9.880 -2.5555 1.9699 -0.5409 10350TIP3 OH287623 3.658 3.125 12.756 -0.0053 0.5558 0.0546 10350TIP3 H187624 3.630 3.061 12.821 0.1527 -0.2166 -0.6274 10350TIP3 H287625 3.630 3.089 12.672 0.4432 1.1849 -0.3797 10351TIP3 OH287626 7.739 6.215 2.125 -0.6783 -0.3951 0.2520 10351TIP3 H187627 7.759 6.170 2.208 -1.6502 -0.7424 0.3131 10351TIP3 H287628 7.805 6.183 2.064 -1.8074 -2.5951 0.0785 10352TIP3 OH287629 2.593 7.078 9.332 0.0887 0.1984 0.1399 10352TIP3 H187630 2.588 6.991 9.372 -2.7230 -0.5373 -1.5301 10352TIP3 H287631 2.543 7.134 9.390 1.4478 0.6297 0.9327 10353TIP3 OH287632 0.992 6.661 9.680 0.0819 0.4527 -0.2609 10353TIP3 H187633 1.072 6.613 9.704 1.3728 1.0339 -2.9660 10353TIP3 H287634 0.984 6.730 9.745 0.5237 -0.8909 1.2983 10354TIP3 OH287635 7.606 1.354 1.191 0.0558 -0.5935 0.1196 10354TIP3 H187636 7.668 1.287 1.162 1.2152 0.5537 -0.1376 10354TIP3 H287637 7.661 1.430 1.210 -1.4845 1.8871 -4.0372 10355TIP3 OH287638 5.596 3.677 4.872 0.1959 0.1406 -0.1290 10355TIP3 H187639 5.579 3.760 4.915 -0.6360 -0.8582 1.5632 10355TIP3 H287640 5.510 3.647 4.843 0.2345 -0.9099 0.7889 10356TIP3 OH287641 7.970 2.285 10.034 -0.0990 -0.2676 -0.4873 10356TIP3 H187642 7.894 2.337 10.009 -0.4986 -0.6388 -0.0592 10356TIP3 H287643 7.947 2.195 10.008 0.6988 -0.1989 -1.4880 10357TIP3 OH287644 8.363 1.744 2.859 0.3797 -0.0237 -0.5914 10357TIP3 H187645 8.317 1.827 2.864 0.7087 0.0862 1.7570 10357TIP3 H287646 8.420 1.752 2.782 -0.3848 1.4777 -1.0378 10358TIP3 OH287647 5.529 5.421 3.697 -0.2281 0.1402 0.4832 10358TIP3 H187648 5.598 5.467 3.651 0.0201 1.5237 2.1074 10358TIP3 H287649 5.451 5.476 3.685 -0.1391 0.5765 1.7084 10359TIP3 OH287650 0.100 5.260 2.366 0.6776 -0.0282 0.5626 10359TIP3 H187651 0.194 5.249 2.382 1.0441 0.4587 -1.0517 10359TIP3 H287652 0.068 5.172 2.347 1.4307 0.1257 -1.7385 10360TIP3 OH287653 4.320 4.106 0.078 -0.2776 0.1788 -0.2248 10360TIP3 H187654 4.250 4.052 0.041 -0.0194 -0.2860 -0.0365 10360TIP3 H287655 4.401 4.067 0.045 -0.1246 1.8688 -2.0490 10361TIP3 OH287656 4.793 4.994 13.261 0.4148 -0.1581 -0.3353 10361TIP3 H187657 4.807 5.039 13.345 -1.4052 0.7497 -0.4650 10361TIP3 H287658 4.822 4.904 13.277 0.3347 0.0557 1.1937 10362TIP3 OH287659 10.941 4.420 1.102 0.0001 -0.0493 0.0823 10362TIP3 H187660 10.924 4.507 1.067 -1.2259 -0.5177 -0.5354 10362TIP3 H287661 10.854 4.383 1.117 0.4954 -0.5003 2.0537 10363TIP3 OH287662 4.224 2.291 3.234 -0.1202 0.2518 -0.5091 10363TIP3 H187663 4.231 2.335 3.150 0.1529 -3.3016 -2.5704 10363TIP3 H287664 4.133 2.261 3.238 0.3655 -1.3463 -0.6069 10364TIP3 OH287665 3.812 5.068 10.443 0.4190 0.4487 0.4602 10364TIP3 H187666 3.735 5.079 10.387 0.1521 -1.7417 0.3149 10364TIP3 H287667 3.782 5.010 10.514 2.0421 -0.9349 0.0840 10365TIP3 OH287668 1.501 1.410 12.806 0.0836 -0.7463 0.0221 10365TIP3 H187669 1.535 1.467 12.737 -1.2264 -0.4500 -0.4164 10365TIP3 H287670 1.532 1.323 12.784 0.5802 -0.4819 -0.3296 10366TIP3 OH287671 11.561 5.193 4.004 -0.0910 0.1458 0.1953 10366TIP3 H187672 11.547 5.189 3.909 1.5681 0.7721 -0.0983 10366TIP3 H287673 11.472 5.198 4.040 -0.7827 -0.5731 -1.2790 10367TIP3 OH287674 5.593 1.800 2.120 0.0412 -0.2756 -0.4354 10367TIP3 H187675 5.502 1.794 2.091 0.1415 -1.9850 -0.5235 10367TIP3 H287676 5.592 1.766 2.209 0.5769 -0.2682 -0.4209 10368TIP3 OH287677 10.052 3.296 13.352 0.3118 0.4372 0.4371 10368TIP3 H187678 10.099 3.231 13.301 -1.0348 0.1698 -0.5167 10368TIP3 H287679 9.960 3.285 13.327 0.0753 3.0607 -0.1865 10369TIP3 OH287680 2.724 5.777 12.048 0.0732 0.0987 0.1129 10369TIP3 H187681 2.643 5.798 12.095 0.0824 -0.3180 0.3146 10369TIP3 H287682 2.779 5.855 12.059 -0.0523 0.1310 0.5195 10370TIP3 OH287683 6.117 2.453 0.259 -0.1264 -0.3650 -0.1463 10370TIP3 H187684 6.155 2.537 0.285 0.2496 -0.3874 -0.6063 10370TIP3 H287685 6.022 2.469 0.259 -0.0301 0.2425 -0.8351 10371TIP3 OH287686 3.859 2.492 9.978 -0.1714 -0.1212 0.1125 10371TIP3 H187687 3.875 2.533 10.063 0.5823 0.9137 -0.4962 10371TIP3 H287688 3.878 2.400 9.992 0.0949 0.0624 1.0411 10372TIP3 OH287689 1.136 4.028 11.084 0.5765 -0.3566 0.2922 10372TIP3 H187690 1.172 3.940 11.099 -1.7608 -1.1400 1.9129 10372TIP3 H287691 1.081 4.018 11.006 -0.0235 -0.4902 0.7184 10373TIP3 OH287692 7.511 2.094 12.889 0.0183 0.0503 -0.4975 10373TIP3 H187693 7.496 2.178 12.931 -0.2232 0.0013 -0.4868 10373TIP3 H287694 7.586 2.057 12.936 0.9507 0.8161 -1.3293 10374TIP3 OH287695 5.421 0.816 11.136 0.2652 -0.2603 -0.1514 10374TIP3 H187696 5.444 0.893 11.188 -0.5175 -1.2995 1.8268 10374TIP3 H287697 5.380 0.852 11.058 -1.3795 1.3424 1.3516 10375TIP3 OH287698 9.487 10.088 8.598 0.5572 -0.0528 0.4023 10375TIP3 H187699 9.482 9.995 8.619 -0.3227 -0.3873 -1.1616 10375TIP3 H287700 9.403 10.123 8.628 0.1669 -0.1222 -0.5838 10376TIP3 OH287701 1.009 11.279 3.918 -0.0820 -0.3080 -0.1378 10376TIP3 H187702 0.994 11.219 3.845 -0.2883 0.2541 -0.5683 10376TIP3 H287703 0.995 11.226 3.996 -0.6149 -0.7337 -0.5125 10377TIP3 OH287704 11.297 7.004 10.717 0.4224 0.0775 0.0141 10377TIP3 H187705 11.336 6.923 10.685 0.7114 0.2548 -0.0829 10377TIP3 H287706 11.203 6.986 10.720 0.5163 -0.3782 0.3299 10378TIP3 OH287707 0.861 7.305 9.416 -0.2055 1.4215 0.2523 10378TIP3 H187708 0.832 7.371 9.480 -2.6474 0.6506 0.0353 10378TIP3 H287709 0.915 7.245 9.467 -1.5871 1.1711 1.4710 10379TIP3 OH287710 4.167 0.549 0.624 -0.1418 -0.3257 0.3608 10379TIP3 H187711 4.132 0.477 0.675 -0.9220 0.7836 1.4689 10379TIP3 H287712 4.178 0.620 0.688 3.1372 -0.2536 -0.1274 10380TIP3 OH287713 2.265 4.465 1.225 0.2422 -0.4154 0.2527 10380TIP3 H187714 2.339 4.423 1.182 0.0549 0.1022 -0.6057 10380TIP3 H287715 2.275 4.558 1.205 0.6979 -0.0012 2.1829 10381TIP3 OH287716 2.850 4.569 4.174 -0.5155 -0.3962 -0.9601 10381TIP3 H187717 2.902 4.622 4.113 1.8668 -1.3528 0.1177 10381TIP3 H287718 2.818 4.631 4.239 0.5376 0.0160 -0.8220 10382TIP3 OH287719 9.150 10.528 8.910 0.5985 -0.0079 -0.3754 10382TIP3 H187720 9.159 10.546 8.817 -0.6719 0.4243 -0.4214 10382TIP3 H287721 9.206 10.593 8.952 -0.6896 1.3725 -0.7393 10383TIP3 OH287722 10.845 6.932 4.002 0.4571 -0.4395 -0.3454 10383TIP3 H187723 10.812 6.929 4.092 -0.7278 -0.9640 -0.7808 10383TIP3 H287724 10.790 6.871 3.954 0.5517 0.4352 -1.6062 10384TIP3 OH287725 8.753 0.075 13.485 0.3763 0.3975 0.0051 10384TIP3 H187726 8.673 0.072 13.538 0.9359 0.1181 0.8390 10384TIP3 H287727 8.743 0.004 13.422 -0.2451 0.6678 -0.2127 10385TIP3 OH287728 0.854 0.334 10.257 0.5161 0.1669 0.2411 10385TIP3 H187729 0.815 0.414 10.222 1.2980 0.1810 -0.6322 10385TIP3 H287730 0.860 0.275 10.182 -1.5841 -1.3864 1.1508 10386TIP3 OH287731 10.282 4.960 11.551 0.4159 0.4552 0.1228 10386TIP3 H187732 10.192 4.992 11.556 0.3193 0.5707 -1.6985 10386TIP3 H287733 10.336 5.038 11.561 0.3235 0.3984 1.1227 10387TIP3 OH287734 9.225 1.401 3.637 0.0548 0.2894 0.0274 10387TIP3 H187735 9.318 1.406 3.660 0.1828 0.9517 -0.6250 10387TIP3 H287736 9.217 1.320 3.586 0.6171 1.1195 -1.4344 10388TIP3 OH287737 4.736 6.175 1.586 0.2001 0.4764 0.3836 10388TIP3 H187738 4.722 6.270 1.592 -0.0307 0.3706 2.1290 10388TIP3 H287739 4.681 6.139 1.655 -0.1603 -1.0055 -0.6345 10389TIP3 OH287740 5.901 5.378 9.047 -0.0118 0.0851 0.1914 10389TIP3 H187741 5.953 5.425 8.982 -1.1811 1.8339 0.4581 10389TIP3 H287742 5.885 5.293 9.007 -1.3032 1.3266 -2.1914 10390TIP3 OH287743 7.430 10.260 10.163 0.0847 -0.6559 0.1605 10390TIP3 H187744 7.387 10.176 10.179 0.7951 -1.3218 -1.1681 10390TIP3 H287745 7.470 10.284 10.246 0.1147 -1.7914 0.4863 10391TIP3 OH287746 0.044 11.593 13.435 0.1102 0.4793 0.3924 10391TIP3 H187747 0.059 11.502 13.461 -0.9559 -0.4024 -1.8114 10391TIP3 H287748 0.029 11.640 13.517 0.7035 -1.3077 1.5785 10392TIP3 OH287749 0.649 5.394 1.079 -0.0085 -0.3257 -0.0216 10392TIP3 H187750 0.616 5.412 0.991 -1.4561 -0.3911 0.4734 10392TIP3 H287751 0.573 5.359 1.126 0.8997 -0.9033 1.0756 10393TIP3 OH287752 3.605 5.605 10.601 0.8358 -0.0077 0.8317 10393TIP3 H187753 3.613 5.598 10.506 2.5516 -0.0442 0.9509 10393TIP3 H287754 3.599 5.515 10.631 0.6198 -0.0079 0.7921 10394TIP3 OH287755 3.028 4.764 10.239 -0.1194 0.5091 -0.2952 10394TIP3 H187756 3.002 4.700 10.305 -1.3733 -0.0986 -1.3252 10394TIP3 H287757 2.974 4.841 10.258 -0.1919 0.4759 -0.3638 10395TIP3 OH287758 1.752 8.147 12.324 0.3155 -0.3839 0.1571 10395TIP3 H187759 1.768 8.200 12.246 1.3363 -0.2288 0.4572 10395TIP3 H287760 1.771 8.058 12.296 -0.4723 -0.4845 -0.0856 10396TIP3 OH287761 10.388 5.273 1.875 -0.4297 0.1592 0.3661 10396TIP3 H187762 10.353 5.338 1.935 -1.3497 -0.9215 1.0369 10396TIP3 H287763 10.482 5.274 1.890 -0.3940 1.5206 0.1568 10397TIP3 OH287764 0.102 7.918 13.244 0.4622 -0.2199 -0.2011 10397TIP3 H187765 0.164 7.969 13.296 -1.8740 1.1290 1.4672 10397TIP3 H287766 0.093 7.967 13.162 0.8500 0.1290 -0.0380 10398TIP3 OH287767 8.596 10.423 2.974 -0.1235 -0.3877 0.0094 10398TIP3 H187768 8.515 10.425 3.025 0.4616 0.0181 0.9507 10398TIP3 H287769 8.574 10.373 2.896 -1.2468 -0.3927 0.3135 10399TIP3 OH287770 8.628 3.172 11.475 0.5421 0.9969 -0.5709 10399TIP3 H187771 8.594 3.210 11.394 -1.2398 -0.6819 -0.6622 10399TIP3 H287772 8.560 3.113 11.506 2.2684 -0.4510 0.7463 10400TIP3 OH287773 5.563 6.871 10.505 0.5803 -0.1138 0.5306 10400TIP3 H187774 5.608 6.877 10.421 -1.3412 1.6157 -0.4771 10400TIP3 H287775 5.481 6.918 10.491 -0.1364 -0.4302 3.1757 10401TIP3 OH287776 0.266 5.831 1.773 -0.0932 -0.2377 0.1834 10401TIP3 H187777 0.322 5.889 1.721 -0.1934 0.1323 0.4853 10401TIP3 H287778 0.265 5.749 1.723 1.5638 -0.6166 0.6878 10402TIP3 OH287779 10.984 9.988 11.567 0.8938 -0.2719 -0.1470 10402TIP3 H187780 11.032 10.067 11.592 0.3491 0.2468 -0.7010 10402TIP3 H287781 11.027 9.918 11.616 0.9811 0.4534 0.8531 10403TIP3 OH287782 11.525 3.198 1.292 -0.3634 0.3894 0.0105 10403TIP3 H187783 11.588 3.269 1.281 -1.6278 1.3889 -1.1496 10403TIP3 H287784 11.457 3.216 1.226 -1.6234 -0.8885 0.9046 10404TIP3 OH287785 1.327 1.044 13.382 0.0019 0.0858 0.1926 10404TIP3 H187786 1.250 1.005 13.422 -0.8995 0.7486 -0.8347 10404TIP3 H287787 1.342 0.991 13.303 0.7950 -0.2318 0.5477 10405TIP3 OH287788 0.246 5.809 9.953 0.0716 -0.6007 -0.3051 10405TIP3 H187789 0.211 5.743 9.893 -1.2705 -0.0584 -0.1423 10405TIP3 H287790 0.170 5.841 10.001 0.9343 -0.0604 0.7429 10406TIP3 OH287791 2.660 0.607 8.593 0.1681 -0.1734 -0.6480 10406TIP3 H187792 2.617 0.688 8.567 0.6808 2.2392 4.6948 10406TIP3 H287793 2.589 0.549 8.620 -0.0531 -0.3185 -1.5073 10407TIP3 OH287794 -0.001 1.885 11.933 0.0747 -0.0255 -0.1467 10407TIP3 H187795 0.092 1.888 11.956 0.1328 0.7146 -0.4587 10407TIP3 H287796 -0.023 1.792 11.935 0.4548 -0.1147 1.4016 10408TIP3 OH287797 9.395 10.609 3.595 -0.2244 -0.2685 0.6971 10408TIP3 H187798 9.306 10.635 3.621 -0.2172 0.7639 -0.2132 10408TIP3 H287799 9.385 10.582 3.503 0.0590 -2.1182 1.1633 10409TIP3 OH287800 10.833 10.628 2.279 0.2200 0.3065 0.2372 10409TIP3 H187801 10.828 10.672 2.194 -2.0279 -0.6224 -0.1977 10409TIP3 H287802 10.783 10.684 2.338 -0.5783 -0.4051 0.2577 10410TIP3 OH287803 9.436 1.457 3.893 0.1316 0.4232 0.0166 10410TIP3 H187804 9.463 1.473 3.802 2.9410 1.2641 0.8881 10410TIP3 H287805 9.440 1.544 3.935 1.6793 -0.3275 1.5545 10411TIP3 OH287806 2.945 8.639 10.298 0.2443 0.1735 0.0348 10411TIP3 H187807 3.026 8.675 10.262 -0.5971 0.1613 -1.9516 10411TIP3 H287808 2.879 8.706 10.282 -0.8178 -1.1482 -1.4331 10412TIP3 OH287809 7.255 2.870 12.030 0.5256 0.1673 -0.7342 10412TIP3 H187810 7.257 2.955 11.985 -1.6943 0.2439 -0.8296 10412TIP3 H287811 7.334 2.825 11.999 1.2191 1.7943 -1.4818 10413TIP3 OH287812 1.754 0.293 10.878 -0.5959 -0.2744 -0.0837 10413TIP3 H187813 1.694 0.245 10.821 -2.5412 0.5207 1.1786 10413TIP3 H287814 1.741 0.253 10.965 1.5240 -0.7827 0.0463 10414TIP3 OH287815 3.665 2.875 9.779 0.4189 1.1777 0.0066 10414TIP3 H187816 3.587 2.927 9.796 0.9575 1.7402 0.8208 10414TIP3 H287817 3.660 2.803 9.842 0.4251 1.0526 -0.1326 10415TIP3 OH287818 5.704 4.290 10.294 -0.0681 0.0030 -0.0407 10415TIP3 H187819 5.658 4.371 10.271 -0.1159 0.3178 1.1054 10415TIP3 H287820 5.762 4.274 10.220 -0.4624 0.7811 -0.5355 10416TIP3 OH287821 6.104 8.249 10.481 0.0018 -0.3528 0.3408 10416TIP3 H187822 6.199 8.248 10.493 -0.0014 0.7434 0.5029 10416TIP3 H287823 6.080 8.156 10.479 0.7883 -0.6638 2.5193 10417TIP3 OH287824 10.593 7.292 9.436 -0.0000 -0.3493 0.3545 10417TIP3 H187825 10.622 7.315 9.348 -0.7916 -0.9466 -0.0726 10417TIP3 H287826 10.644 7.215 9.459 -0.3669 -0.6717 0.0936 10418TIP3 OH287827 1.215 9.228 10.632 0.0942 0.3915 0.2465 10418TIP3 H187828 1.273 9.302 10.650 -0.3813 0.7285 0.4199 10418TIP3 H287829 1.134 9.250 10.678 -0.6226 0.5546 -1.0412 10419TIP3 OH287830 3.879 11.247 9.503 -0.3488 -0.1522 -0.2405 10419TIP3 H187831 3.809 11.311 9.510 -0.0093 0.0495 1.7567 10419TIP3 H287832 3.904 11.249 9.410 -0.1786 2.7753 -0.2191 10420TIP3 OH287833 1.408 6.630 4.272 -0.2783 0.0551 -0.2139 10420TIP3 H187834 1.407 6.668 4.360 -1.2889 -0.7732 0.1522 10420TIP3 H287835 1.351 6.686 4.220 0.0268 0.3294 -0.2602 10421TIP3 OH287836 5.307 7.188 10.989 0.3452 -0.2938 0.1381 10421TIP3 H187837 5.294 7.131 10.913 -0.4784 -0.3059 0.2718 10421TIP3 H287838 5.326 7.273 10.952 -1.4951 0.0456 -0.1534 10422TIP3 OH287839 8.780 4.802 13.355 -0.2964 0.1141 -0.2106 10422TIP3 H187840 8.721 4.815 13.429 -0.0555 -2.6623 0.5673 10422TIP3 H287841 8.867 4.822 13.389 -0.4178 0.9793 -0.3977 10423TIP3 OH287842 1.980 2.688 10.450 -0.4466 -0.0827 -0.6467 10423TIP3 H187843 1.980 2.781 10.473 4.0528 -0.2464 1.0225 10423TIP3 H287844 2.009 2.686 10.358 0.7945 0.2409 -0.2899 10424TIP3 OH287845 11.386 4.618 12.001 0.6157 -0.1493 -0.2498 10424TIP3 H187846 11.293 4.606 11.980 1.0999 -0.2538 -2.4932 10424TIP3 H287847 11.388 4.619 12.097 -1.7224 0.0717 -0.1362 10425TIP3 OH287848 7.353 5.329 9.681 0.2859 -0.3770 0.5030 10425TIP3 H187849 7.413 5.345 9.609 1.4377 -1.0590 1.2832 10425TIP3 H287850 7.346 5.414 9.726 2.7723 -0.8313 1.9340 10426TIP3 OH287851 8.485 6.486 8.272 -0.4993 -0.6133 0.6324 10426TIP3 H187852 8.513 6.397 8.292 -1.8047 -1.1305 0.3087 10426TIP3 H287853 8.541 6.514 8.200 -0.0946 -1.1844 0.7201 10427TIP3 OH287854 1.771 3.495 12.998 -0.1458 -0.4146 -0.3025 10427TIP3 H187855 1.836 3.509 13.067 -1.9027 -0.4944 1.4517 10427TIP3 H287856 1.702 3.558 13.017 -0.1129 0.5040 -2.8186 10428TIP3 OH287857 6.151 8.774 10.031 0.4224 -0.7463 -0.0722 10428TIP3 H187858 6.097 8.725 10.094 0.2669 -1.2918 -0.6218 10428TIP3 H287859 6.095 8.846 10.001 0.0195 -1.2637 -0.5802 10429TIP3 OH287860 11.112 8.533 13.048 -0.1993 -0.4290 -0.5691 10429TIP3 H187861 11.043 8.591 13.016 0.0872 -0.1116 -0.6226 10429TIP3 H287862 11.190 8.588 13.052 -0.3246 -0.3361 1.1576 10430TIP3 OH287863 7.139 7.912 8.760 -0.2102 -0.0498 0.3737 10430TIP3 H187864 7.222 7.914 8.809 -1.5466 2.0888 2.7807 10430TIP3 H287865 7.084 7.851 8.809 0.2737 -2.6657 -2.0777 10431TIP3 OH287866 1.682 8.950 12.035 -0.5385 -0.3548 -0.1440 10431TIP3 H187867 1.659 8.859 12.013 0.3650 -0.7585 0.5205 10431TIP3 H287868 1.669 8.956 12.129 2.1129 -0.6562 0.3110 10432TIP3 OH287869 3.739 9.314 13.612 -0.3512 -0.8817 -0.1347 10432TIP3 H187870 3.766 9.400 13.579 -0.1857 -0.6857 0.4950 10432TIP3 H287871 3.699 9.271 13.536 0.8491 -0.8059 -0.8460 10433TIP3 OH287872 1.666 9.592 12.626 -0.3234 -0.4545 -0.7522 10433TIP3 H187873 1.608 9.563 12.697 -0.8996 -0.0721 -1.0566 10433TIP3 H287874 1.676 9.514 12.571 0.8873 -1.0290 0.2226 10434TIP3 OH287875 6.178 9.656 0.291 0.9425 -0.1981 -0.5132 10434TIP3 H187876 6.153 9.745 0.268 2.9757 0.6028 0.1682 10434TIP3 H287877 6.095 9.609 0.299 -0.1557 1.5372 -1.1738 10435TIP3 OH287878 3.603 11.122 3.874 0.0108 0.4938 0.5971 10435TIP3 H187879 3.613 11.074 3.791 1.2061 -0.0814 1.0504 10435TIP3 H287880 3.691 11.153 3.894 -0.1639 0.1784 1.9130 10436TIP3 OH287881 4.591 0.972 12.117 -0.0209 -0.4507 -0.1040 10436TIP3 H187882 4.524 1.036 12.143 -0.7506 -1.6131 1.0361 10436TIP3 H287883 4.612 0.995 12.027 -0.0813 1.5190 0.3339 10437TIP3 OH287884 2.158 9.408 8.953 -0.4685 0.0230 0.3646 10437TIP3 H187885 2.080 9.443 8.909 1.1641 1.0912 -1.8534 10437TIP3 H287886 2.156 9.314 8.934 0.0880 0.4251 -1.9378 10438TIP3 OH287887 4.081 5.365 9.282 0.7116 -0.1131 0.1461 10438TIP3 H187888 4.055 5.316 9.204 1.9982 0.2231 -0.5321 10438TIP3 H287889 4.064 5.305 9.355 -0.7455 -0.3412 -0.3512 10439TIP3 OH287890 1.741 1.459 1.907 0.3742 -0.3309 0.3494 10439TIP3 H187891 1.660 1.499 1.874 0.9054 0.5489 0.0800 10439TIP3 H287892 1.797 1.451 1.829 0.8833 -0.0980 0.6890 10440TIP3 OH287893 3.911 2.374 11.149 0.0545 -0.5672 -0.0106 10440TIP3 H187894 3.975 2.445 11.140 0.5776 -0.9024 0.9541 10440TIP3 H287895 3.919 2.345 11.240 -1.5365 -0.5657 0.1610 10441TIP3 OH287896 3.607 8.891 2.855 0.4947 -0.4019 -0.1638 10441TIP3 H187897 3.651 8.921 2.776 1.2168 -1.3711 -0.1383 10441TIP3 H287898 3.653 8.811 2.880 -0.7591 -0.9836 0.3369 10442TIP3 OH287899 6.037 10.230 12.680 0.0213 -0.3462 -0.2782 10442TIP3 H187900 6.070 10.314 12.648 1.1277 -0.6320 0.0641 10442TIP3 H287901 6.089 10.165 12.633 0.8302 -0.7987 1.1958 10443TIP3 OH287902 7.287 9.904 11.985 -0.1649 -0.1827 -0.5455 10443TIP3 H187903 7.343 9.892 12.062 -0.6659 -0.2608 -0.1883 10443TIP3 H287904 7.205 9.863 12.009 -0.3240 -0.2101 -1.1298 10444TIP3 OH287905 10.514 0.820 0.708 0.3802 -0.0598 0.0438 10444TIP3 H187906 10.549 0.909 0.709 -2.4301 1.1730 -0.6895 10444TIP3 H287907 10.463 0.815 0.627 -0.9322 -1.7300 0.9084 10445TIP3 OH287908 3.569 3.103 11.622 -0.2771 0.1567 0.1513 10445TIP3 H187909 3.486 3.056 11.623 0.5970 -1.4377 0.3481 10445TIP3 H287910 3.592 3.112 11.715 0.8756 -1.4992 0.0663 10446TIP3 OH287911 4.941 9.742 9.182 -0.2192 0.5686 -0.1901 10446TIP3 H187912 5.022 9.698 9.156 -0.9219 0.5152 -2.5803 10446TIP3 H287913 4.871 9.682 9.155 -1.0827 1.0333 0.9305 10447TIP3 OH287914 11.405 2.448 11.914 0.3645 0.9218 0.2218 10447TIP3 H187915 11.321 2.471 11.953 -2.3151 -1.8215 -3.2343 10447TIP3 H287916 11.387 2.367 11.866 4.8809 0.5283 -1.2321 10448TIP3 OH287917 10.758 9.829 2.195 -0.0778 0.0025 -0.4278 10448TIP3 H187918 10.825 9.811 2.129 0.6831 -2.5191 0.8776 10448TIP3 H287919 10.806 9.828 2.278 -1.5483 -0.7959 0.4556 10449TIP3 OH287920 1.610 7.680 4.593 0.3351 -0.1304 0.0553 10449TIP3 H187921 1.528 7.631 4.592 0.6759 -0.7073 -0.0770 10449TIP3 H287922 1.647 7.665 4.506 0.2443 0.7041 -0.1317 10450TIP3 OH287923 4.071 3.842 8.925 -0.3450 0.1157 -0.0813 10450TIP3 H187924 4.163 3.822 8.908 0.3063 0.6367 2.3815 10450TIP3 H287925 4.038 3.765 8.972 -0.7513 0.5153 0.2998 10451TIP3 OH287926 9.898 4.286 0.415 0.0266 0.4318 -0.2834 10451TIP3 H187927 9.811 4.326 0.405 0.4099 1.5098 0.4645 10451TIP3 H287928 9.958 4.349 0.376 0.7977 1.3853 2.2368 10452TIP3 OH287929 2.840 3.296 13.191 -0.0487 0.0721 0.1163 10452TIP3 H187930 2.810 3.306 13.101 1.4931 1.5278 -0.2951 10452TIP3 H287931 2.832 3.202 13.209 -1.1589 -0.1205 -1.2287 10453TIP3 OH287932 1.589 10.975 10.115 -0.2091 0.5255 0.7037 10453TIP3 H187933 1.680 10.995 10.137 -0.5910 0.3312 2.5997 10453TIP3 H287934 1.536 11.028 10.175 -1.3329 -0.0019 0.2194 10454TIP3 OH287935 10.133 0.183 1.992 0.3860 -0.0569 -0.0247 10454TIP3 H187936 10.132 0.141 1.906 0.1293 -2.7870 1.2135 10454TIP3 H287937 10.182 0.123 2.048 -1.3335 0.5059 2.2564 10455TIP3 OH287938 7.500 7.885 2.187 -0.5612 -0.4652 -0.8508 10455TIP3 H187939 7.405 7.870 2.181 -0.6511 -0.3963 0.2953 10455TIP3 H287940 7.535 7.805 2.225 -0.3357 0.0289 0.0023 10456TIP3 OH287941 5.951 4.176 0.865 0.0735 -0.3032 0.0176 10456TIP3 H187942 5.963 4.094 0.912 1.2142 0.4894 1.1669 10456TIP3 H287943 6.039 4.212 0.855 -0.3127 0.3602 -1.2900 10457TIP3 OH287944 4.981 2.451 12.161 -0.3928 0.0424 0.6040 10457TIP3 H187945 4.994 2.545 12.148 0.1944 -0.0097 0.7937 10457TIP3 H287946 5.016 2.411 12.082 -3.6011 0.1424 -1.0124 10458TIP3 OH287947 4.155 1.828 9.460 0.5027 0.1773 -0.1739 10458TIP3 H187948 4.091 1.853 9.526 1.3144 0.5966 0.4832 10458TIP3 H287949 4.164 1.733 9.469 1.2307 0.3301 0.9271 10459TIP3 OH287950 8.672 4.323 9.706 -0.0833 0.1106 -0.2081 10459TIP3 H187951 8.710 4.336 9.793 -0.3373 0.6516 -0.1763 10459TIP3 H287952 8.708 4.239 9.677 -0.8073 -0.5850 0.8432 10460TIP3 OH287953 5.823 2.320 4.279 0.5335 0.0573 -0.1194 10460TIP3 H187954 5.830 2.267 4.199 0.0181 0.1787 -0.2502 10460TIP3 H287955 5.833 2.410 4.248 1.4431 0.0398 0.1081 10461TIP3 OH287956 10.886 6.569 13.440 -0.5470 0.6528 0.2944 10461TIP3 H187957 10.975 6.604 13.435 0.0843 -0.6633 1.5195 10461TIP3 H287958 10.837 6.616 13.372 1.0449 1.4861 -0.3159 10462TIP3 OH287959 10.440 1.033 11.630 0.0620 -0.2160 0.7457 10462TIP3 H187960 10.431 1.102 11.564 0.4991 -0.6230 0.2529 10462TIP3 H287961 10.354 0.993 11.634 -0.0174 -0.0686 0.5514 10463TIP3 OH287962 4.177 6.325 4.078 -0.4968 -0.1263 -0.0037 10463TIP3 H187963 4.111 6.382 4.038 0.4899 1.5041 0.5974 10463TIP3 H287964 4.197 6.366 4.162 0.3684 -1.2862 0.3838 10464TIP3 OH287965 7.735 0.239 0.339 -0.1554 -0.0797 -0.6893 10464TIP3 H187966 7.679 0.222 0.415 -0.0059 -0.0953 -0.5821 10464TIP3 H287967 7.713 0.170 0.277 -0.5296 0.1383 -0.8000 10465TIP3 OH287968 4.359 3.527 9.596 -0.4356 0.4310 0.2858 10465TIP3 H187969 4.332 3.451 9.647 -0.1618 -0.0901 -0.3411 10465TIP3 H287970 4.317 3.516 9.511 1.6929 -0.4050 -0.7187 10466TIP3 OH287971 1.815 7.210 10.012 -0.5719 0.4222 0.1854 10466TIP3 H187972 1.872 7.280 10.045 -0.4756 0.2878 0.3084 10466TIP3 H287973 1.800 7.232 9.920 0.7924 -0.2590 -0.2273 10467TIP3 OH287974 3.344 7.666 1.058 -0.9540 0.0418 0.0729 10467TIP3 H187975 3.250 7.683 1.054 -1.3261 -1.8264 -0.1131 10467TIP3 H287976 3.381 7.747 1.093 -2.7647 0.4194 1.2847 10468TIP3 OH287977 8.766 2.187 8.464 -0.7132 -0.1958 0.6019 10468TIP3 H187978 8.824 2.137 8.406 -0.7627 0.5807 -0.1466 10468TIP3 H287979 8.817 2.200 8.544 0.0055 0.1382 0.1036 10469TIP3 OH287980 4.959 5.506 10.322 -0.0704 0.0251 -0.1736 10469TIP3 H187981 4.923 5.588 10.288 0.2472 0.2984 0.1366 10469TIP3 H287982 4.918 5.438 10.269 -0.0033 0.4109 -0.7263 10470TIP3 OH287983 5.417 5.672 1.853 -0.2721 -0.1818 -0.9161 10470TIP3 H187984 5.439 5.638 1.767 1.1988 -1.5582 -0.0644 10470TIP3 H287985 5.457 5.610 1.914 -2.4223 -0.0056 0.7790 10471TIP3 OH287986 5.676 0.010 3.019 -0.2344 0.2198 -0.0059 10471TIP3 H187987 5.586 0.017 2.987 0.1078 1.4879 -0.7978 10471TIP3 H287988 5.717 0.093 2.992 1.0283 -0.1214 0.7803 10472TIP3 OH287989 0.476 5.387 12.318 0.5541 0.4060 0.3934 10472TIP3 H187990 0.441 5.452 12.378 1.7613 0.3377 1.2087 10472TIP3 H287991 0.400 5.355 12.270 -0.4713 0.3603 1.9916 10473TIP3 OH287992 6.407 1.209 8.423 0.2081 -0.3406 -0.0117 10473TIP3 H187993 6.369 1.189 8.509 0.4029 -2.2970 -0.3155 10473TIP3 H287994 6.474 1.141 8.411 1.0109 0.6299 -1.2019 10474TIP3 OH287995 5.149 6.074 2.074 0.0332 0.4763 -0.5210 10474TIP3 H187996 5.223 6.032 2.031 0.0267 0.7388 -0.7957 10474TIP3 H287997 5.095 6.107 2.002 0.0967 1.0439 -0.3195 10475TIP3 OH287998 9.783 3.198 10.205 -0.1135 -0.6056 0.6509 10475TIP3 H187999 9.800 3.123 10.262 0.5158 -1.6328 -0.8370 10475TIP3 H288000 9.758 3.160 10.121 -0.3030 0.8662 0.0009 10476TIP3 OH288001 3.694 3.710 10.344 -0.0618 0.5440 0.7565 10476TIP3 H188002 3.746 3.646 10.296 -0.3066 -0.4549 1.7756 10476TIP3 H288003 3.612 3.717 10.296 0.3078 0.7777 0.1456 10477TIP3 OH288004 5.091 0.926 2.490 -0.3564 0.2711 0.3598 10477TIP3 H188005 5.119 0.872 2.564 1.0198 -0.6771 -0.7841 10477TIP3 H288006 5.167 0.927 2.432 -1.8807 -0.3022 -1.7470 10478TIP3 OH288007 5.970 5.865 3.545 0.0732 0.0087 -0.9572 10478TIP3 H188008 6.026 5.887 3.470 0.2944 -0.0259 -0.8039 10478TIP3 H288009 5.980 5.770 3.555 0.0610 0.0165 -0.8710 10479TIP3 OH288010 8.636 9.565 10.456 -0.5233 -0.0504 0.1378 10479TIP3 H188011 8.599 9.549 10.542 -0.1688 -3.4663 -0.1982 10479TIP3 H288012 8.724 9.528 10.460 -0.2320 0.3708 -1.5009 10480TIP3 OH288013 2.634 5.699 12.364 -0.0038 0.1707 -0.7558 10480TIP3 H188014 2.561 5.686 12.303 0.7283 1.1173 -1.8550 10480TIP3 H288015 2.630 5.791 12.388 -0.0275 -0.0969 0.3213 10481TIP3 OH288016 10.864 3.748 11.666 0.3238 0.2491 0.2842 10481TIP3 H188017 10.823 3.819 11.617 -1.6392 -1.3465 -0.5083 10481TIP3 H288018 10.849 3.670 11.614 3.1399 -0.7091 0.7266 10482TIP3 OH288019 7.536 8.059 10.694 -0.0153 -0.1503 -0.0119 10482TIP3 H188020 7.562 8.093 10.608 -1.0123 -1.1629 -0.7411 10482TIP3 H288021 7.482 7.982 10.674 -0.4652 -0.2612 1.5194 10483TIP3 OH288022 4.302 3.050 4.167 -0.2144 -0.2002 -0.6637 10483TIP3 H188023 4.260 3.011 4.090 -0.4622 -0.7683 -0.2488 10483TIP3 H288024 4.242 3.032 4.239 0.2133 -0.0396 -0.2598 10484TIP3 OH288025 3.595 8.473 9.748 -0.1266 0.6078 0.2930 10484TIP3 H188026 3.594 8.569 9.748 0.6332 0.6295 -0.1544 10484TIP3 H288027 3.678 8.451 9.705 -0.3693 -0.2518 0.2599 10485TIP3 OH288028 11.385 2.166 2.265 0.4195 0.1334 0.1817 10485TIP3 H188029 11.419 2.174 2.354 -0.5187 1.4351 0.4683 10485TIP3 H288030 11.328 2.090 2.267 -0.0419 0.4909 0.8655 10486TIP3 OH288031 4.777 11.255 1.302 -0.0859 -0.2430 0.3316 10486TIP3 H188032 4.700 11.251 1.245 -0.1298 0.4931 0.3317 10486TIP3 H288033 4.813 11.166 1.299 -1.0985 -0.6744 0.5692 10487TIP3 OH288034 4.067 6.452 1.950 -0.3234 -0.3287 -0.9311 10487TIP3 H188035 4.037 6.420 1.865 -0.6287 -2.4703 -0.1017 10487TIP3 H288036 3.987 6.479 1.995 -0.1715 0.7184 -1.2607 10488TIP3 OH288037 0.965 3.991 11.436 -0.3233 0.2919 0.3265 10488TIP3 H188038 0.998 3.968 11.523 1.2453 1.6927 0.1533 10488TIP3 H288039 0.969 4.087 11.434 -1.1980 0.3213 -0.9776 10489TIP3 OH288040 1.069 8.810 3.058 0.4662 -0.0684 -0.5011 10489TIP3 H188041 1.059 8.899 3.091 2.0248 0.0934 -0.4098 10489TIP3 H288042 1.011 8.806 2.983 1.2826 1.4277 -1.2554 10490TIP3 OH288043 6.409 7.583 8.835 -0.0997 0.1373 -0.0420 10490TIP3 H188044 6.409 7.488 8.846 -0.5862 0.3173 1.8532 10490TIP3 H288045 6.318 7.609 8.849 -0.2481 0.7738 -1.9426 10491TIP3 OH288046 2.623 8.801 0.760 0.6275 0.2582 0.0534 10491TIP3 H188047 2.619 8.738 0.688 0.6504 -1.0254 1.1383 10491TIP3 H288048 2.703 8.852 0.743 -1.4486 2.8752 -3.0790 10492TIP3 OH288049 10.138 6.552 9.410 0.1363 -0.1432 0.8101 10492TIP3 H188050 10.191 6.607 9.467 -1.2201 1.2020 0.8451 10492TIP3 H288051 10.075 6.612 9.371 0.2101 -1.2612 -1.1334 10493TIP3 OH288052 4.106 1.712 1.005 -0.1183 0.0099 -0.1754 10493TIP3 H188053 4.065 1.689 0.921 0.0258 1.5947 -0.7154 10493TIP3 H288054 4.155 1.634 1.029 -0.4167 -0.5980 -1.4225 10494TIP3 OH288055 5.899 1.094 9.963 0.0127 -0.0912 0.0617 10494TIP3 H188056 5.972 1.090 10.025 1.4002 1.1620 -1.4203 10494TIP3 H288057 5.938 1.071 9.879 -1.2657 0.7608 -0.7877 10495TIP3 OH288058 7.073 10.413 10.306 -0.3344 -0.2169 0.2834 10495TIP3 H188059 7.122 10.331 10.315 1.0342 0.3992 -1.0696 10495TIP3 H288060 7.114 10.472 10.369 1.6819 0.7064 -1.7651 10496TIP3 OH288061 7.486 6.277 9.573 0.3636 -0.2641 -0.1895 10496TIP3 H188062 7.502 6.183 9.584 -0.8218 -0.3332 1.2477 10496TIP3 H288063 7.402 6.293 9.617 -0.3859 1.1551 -1.9667 10497TIP3 OH288064 1.168 1.260 0.443 0.4115 -0.0207 0.0130 10497TIP3 H188065 1.263 1.263 0.443 0.4316 -0.3471 0.6811 10497TIP3 H288066 1.145 1.223 0.358 0.7633 2.3707 -1.2095 10498TIP3 OH288067 5.408 9.365 11.240 -0.0353 0.2131 0.1169 10498TIP3 H188068 5.322 9.322 11.233 -0.5290 1.1246 0.4531 10498TIP3 H288069 5.419 9.382 11.334 -0.2441 1.5813 -0.0880 10499TIP3 OH288070 2.642 2.514 0.216 0.6352 0.1907 0.6978 10499TIP3 H188071 2.711 2.554 0.163 1.4058 -2.8046 -0.7986 10499TIP3 H288072 2.578 2.482 0.152 -0.9789 0.8061 1.9306 10500TIP3 OH288073 4.632 0.527 11.676 -0.0365 0.0560 0.6389 10500TIP3 H188074 4.648 0.480 11.758 1.1522 0.3405 0.5791 10500TIP3 H288075 4.608 0.459 11.614 2.3926 -0.6361 0.3605 10501TIP3 OH288076 7.396 1.985 8.631 0.0131 -0.0644 -0.4763 10501TIP3 H188077 7.348 2.016 8.555 0.2403 1.3957 -0.0601 10501TIP3 H288078 7.488 2.001 8.610 0.2511 -1.7225 -0.7810 10502TIP3 OH288079 4.764 1.938 9.235 0.5667 -0.1384 0.1694 10502TIP3 H188080 4.755 1.852 9.194 -1.2861 0.2048 -0.2354 10502TIP3 H288081 4.735 2.000 9.168 1.3905 0.7812 0.6354 10503TIP3 OH288082 4.155 3.389 2.203 -0.1413 -0.3813 -0.4701 10503TIP3 H188083 4.070 3.368 2.243 -0.0417 -1.4702 -0.7798 10503TIP3 H288084 4.200 3.442 2.268 0.4057 -2.9197 1.3816 10504TIP3 OH288085 10.588 4.213 11.009 -0.5224 0.4078 -0.4154 10504TIP3 H188086 10.609 4.307 11.005 -1.2294 0.7718 2.3445 10504TIP3 H288087 10.502 4.206 10.967 -0.3472 0.9311 -0.8802 10505TIP3 OH288088 11.019 8.936 8.981 -0.8416 -0.1797 1.0452 10505TIP3 H188089 10.977 9.020 8.961 0.2334 -0.0532 -1.0081 10505TIP3 H288090 10.976 8.873 8.924 -0.1654 -0.5796 0.9600 10506TIP3 OH288091 10.032 0.603 1.797 0.0447 0.3374 0.1017 10506TIP3 H188092 10.086 0.644 1.865 1.2158 -2.1740 0.8096 10506TIP3 H288093 9.949 0.584 1.841 0.3584 -0.1875 0.4680 10507TIP3 OH288094 5.493 0.444 10.365 0.1129 -0.3230 0.3242 10507TIP3 H188095 5.535 0.453 10.279 0.3832 -0.2817 0.4586 10507TIP3 H288096 5.403 0.474 10.351 -0.5147 -2.3700 -0.4748 10508TIP3 OH288097 6.485 2.686 3.458 -0.2744 0.1362 -0.3179 10508TIP3 H188098 6.522 2.639 3.533 -0.5279 -0.2831 -0.4537 10508TIP3 H288099 6.506 2.632 3.382 -1.8136 -0.5203 -0.3171 10509TIP3 OH288100 0.137 9.184 0.787 -0.3815 0.6157 0.0612 10509TIP3 H188101 0.121 9.128 0.711 -0.5875 1.6304 -0.6629 10509TIP3 H288102 0.084 9.146 0.857 0.7180 -1.0314 0.0671 10510TIP3 OH288103 5.344 3.261 12.481 0.3709 0.0812 0.0659 10510TIP3 H188104 5.286 3.324 12.438 -0.0385 0.0445 0.5463 10510TIP3 H288105 5.348 3.187 12.422 -0.2977 -0.0273 0.1482 10511TIP3 OH288106 8.380 10.491 10.816 0.6949 0.3829 -0.3245 10511TIP3 H188107 8.295 10.481 10.774 -0.1385 2.7238 0.6282 10511TIP3 H288108 8.442 10.504 10.744 0.1524 -0.5661 -0.9816 10512TIP3 OH288109 10.726 5.461 1.173 -0.3296 0.2699 -0.4385 10512TIP3 H188110 10.762 5.386 1.219 2.4270 1.2425 -0.8579 10512TIP3 H288111 10.669 5.423 1.106 -0.5471 -1.3241 0.6041 10513TIP3 OH288112 9.017 0.185 2.107 0.0452 -0.1584 -0.6024 10513TIP3 H188113 8.935 0.158 2.065 0.3956 -0.5078 -1.0788 10513TIP3 H288114 9.062 0.237 2.039 -0.8266 2.0965 0.4379 10514TIP3 OH288115 0.828 1.134 13.253 -0.3934 0.5612 0.0954 10514TIP3 H188116 0.830 1.045 13.217 -0.8466 0.8008 -0.5376 10514TIP3 H288117 0.750 1.174 13.213 -0.8139 0.8919 1.2195 10515TIP3 OH288118 6.541 8.613 0.000 0.0063 -0.3315 -0.0259 10515TIP3 H188119 6.554 8.532 0.049 -1.3835 -0.2230 0.5648 10515TIP3 H288120 6.588 8.679 0.050 0.1114 -0.5505 0.1667 10516TIP3 OH288121 0.902 1.962 13.146 1.1386 -0.0728 -0.4095 10516TIP3 H188122 0.810 1.961 13.119 1.4153 -0.5817 -1.3809 10516TIP3 H288123 0.932 2.050 13.123 -0.0320 1.5210 3.3608 10517TIP3 OH288124 8.679 3.099 10.296 -0.1885 -0.5601 -0.1256 10517TIP3 H188125 8.708 3.190 10.287 0.5870 -0.8294 -0.4314 10517TIP3 H288126 8.747 3.048 10.253 -1.6301 -1.1678 -1.7755 10518TIP3 OH288127 3.647 11.387 10.893 -0.3422 0.5183 0.0641 10518TIP3 H188128 3.635 11.433 10.810 0.7680 0.8674 0.0862 10518TIP3 H288129 3.616 11.449 10.959 -0.0731 0.7202 -0.0000 10519TIP3 OH288130 0.439 4.169 9.995 0.2956 -0.1014 0.1802 10519TIP3 H188131 0.427 4.075 9.983 1.2144 -0.1079 -0.8116 10519TIP3 H288132 0.371 4.194 10.058 0.1247 -1.4400 0.5549 10520TIP3 OH288133 5.094 5.798 0.810 -0.2825 0.3123 -0.7822 10520TIP3 H188134 5.086 5.809 0.716 2.6439 -0.3768 -1.1864 10520TIP3 H288135 5.069 5.707 0.827 0.0586 0.1701 -1.0375 10521TIP3 OH288136 6.745 5.221 9.046 0.9619 -0.9115 -0.5740 10521TIP3 H188137 6.740 5.143 8.991 3.0151 -1.7516 0.2978 10521TIP3 H288138 6.679 5.206 9.114 0.0361 -0.9705 -1.4626 10522TIP3 OH288139 5.473 2.498 13.460 -0.2720 0.6423 -0.2017 10522TIP3 H188140 5.389 2.461 13.433 -0.8204 0.6728 1.3375 10522TIP3 H288141 5.470 2.496 13.556 1.7503 0.0805 -0.1174 10523TIP3 OH288142 6.839 7.745 13.337 0.6684 0.2062 -0.3222 10523TIP3 H188143 6.872 7.766 13.424 2.4308 -0.9486 -0.6822 10523TIP3 H288144 6.874 7.814 13.280 2.2022 -0.7841 -0.6296 10524TIP3 OH288145 3.184 1.654 10.074 -0.0506 -0.0776 0.2971 10524TIP3 H188146 3.232 1.695 10.002 2.3776 0.9026 2.3196 10524TIP3 H288147 3.203 1.560 10.065 -1.7370 -0.3162 -1.6091 10525TIP3 OH288148 4.045 1.298 0.049 -0.2108 0.2821 0.1917 10525TIP3 H188149 4.087 1.219 0.083 -0.4405 -0.1144 -0.4410 10525TIP3 H288150 4.115 1.362 0.041 0.0983 -0.0742 0.0557 10526TIP3 OH288151 4.061 10.678 12.165 0.2182 -0.0019 -0.4755 10526TIP3 H188152 3.977 10.718 12.140 -0.9471 -1.0726 1.4567 10526TIP3 H288153 4.037 10.607 12.225 2.3276 -2.2377 -2.0500 10527TIP3 OH288154 10.222 11.568 9.690 0.2768 -0.1558 -0.2834 10527TIP3 H188155 10.295 11.571 9.752 1.2568 -0.1959 -1.3934 10527TIP3 H288156 10.195 11.477 9.688 0.9571 -0.3534 -0.7051 10528TIP3 OH288157 9.143 2.209 1.323 0.1660 0.1071 0.3957 10528TIP3 H188158 9.222 2.176 1.367 -0.3229 0.9277 1.9721 10528TIP3 H288159 9.175 2.241 1.239 1.4926 0.1787 0.8908 10529TIP3 OH288160 6.870 2.149 10.353 -0.0995 -0.4486 -0.3927 10529TIP3 H188161 6.810 2.194 10.294 -0.3785 -3.1182 -2.3096 10529TIP3 H288162 6.949 2.136 10.301 1.3487 0.9452 1.3321 10530TIP3 OH288163 4.606 2.362 2.780 -0.5721 0.0857 0.5985 10530TIP3 H188164 4.689 2.407 2.766 -0.6769 0.0792 -0.0710 10530TIP3 H288165 4.625 2.296 2.846 0.7900 -2.1015 -1.8306 10531TIP3 OH288166 4.891 1.863 9.813 0.4230 -0.4163 -0.2475 10531TIP3 H188167 4.965 1.863 9.752 -0.6475 -0.4004 -1.5812 10531TIP3 H288168 4.834 1.933 9.781 0.3734 0.3843 1.4859 10532TIP3 OH288169 0.856 10.925 10.781 0.0141 -0.3761 0.2035 10532TIP3 H188170 0.850 10.945 10.688 1.3541 -0.8447 -0.0001 10532TIP3 H288171 0.889 11.006 10.821 -1.0035 -0.0215 0.3542 10533TIP3 OH288172 0.080 1.791 0.388 -0.2863 0.0605 0.1975 10533TIP3 H188173 0.138 1.849 0.339 0.5982 -0.6574 0.3816 10533TIP3 H288174 0.137 1.749 0.453 -0.6844 -1.8066 -0.6018 10534TIP3 OH288175 9.661 10.689 10.483 -0.4547 0.5563 -0.0752 10534TIP3 H188176 9.626 10.601 10.500 0.5082 0.1690 -0.0318 10534TIP3 H288177 9.584 10.741 10.460 -1.0889 -0.2051 0.2600 10535TIP3 OH288178 2.150 3.277 9.408 -0.0857 -0.5261 -0.0338 10535TIP3 H188179 2.169 3.290 9.500 1.1342 -0.7700 -0.2286 10535TIP3 H288180 2.057 3.253 9.405 -1.0399 2.6042 0.8061 10536TIP3 OH288181 2.401 2.452 8.946 -0.3093 0.2153 0.7489 10536TIP3 H188182 2.395 2.388 8.875 -0.9546 -0.3583 1.3097 10536TIP3 H288183 2.468 2.513 8.917 -0.4653 -0.0874 -0.2975 10537TIP3 OH288184 10.646 7.788 11.079 0.5222 -0.2882 0.5298 10537TIP3 H188185 10.552 7.779 11.066 0.1171 2.1839 1.2744 10537TIP3 H288186 10.655 7.826 11.167 2.1916 -0.1220 0.3199 10538TIP3 OH288187 9.899 6.038 3.831 -0.2414 0.0604 -0.4253 10538TIP3 H188188 9.981 6.036 3.782 -0.0455 1.4574 -0.2097 10538TIP3 H288189 9.910 5.974 3.901 1.1210 0.9860 0.2533 10539TIP3 OH288190 7.252 5.827 0.273 0.4418 0.1764 -0.0717 10539TIP3 H188191 7.185 5.759 0.285 -0.7745 1.4136 0.4090 10539TIP3 H288192 7.291 5.837 0.360 0.4038 0.3251 -0.0729 10540TIP3 OH288193 6.767 0.479 10.903 0.1592 0.0045 0.1463 10540TIP3 H188194 6.828 0.511 10.836 -0.0060 1.9275 0.8537 10540TIP3 H288195 6.713 0.555 10.924 -0.5180 -0.8592 1.6691 10541TIP3 OH288196 4.029 2.923 3.748 -0.3518 -0.2655 -0.7398 10541TIP3 H188197 4.044 2.835 3.714 -1.1288 -0.2793 -1.0823 10541TIP3 H288198 3.937 2.941 3.727 -0.6448 0.0281 0.6987 10542TIP3 OH288199 6.537 3.264 11.775 -0.0683 -0.6292 -0.3022 10542TIP3 H188200 6.600 3.336 11.782 0.6805 -1.1661 -1.2867 10542TIP3 H288201 6.461 3.303 11.732 0.7933 -0.6808 -1.9410 10543TIP3 OH288202 4.846 2.795 1.553 -0.6121 0.5617 0.1233 10543TIP3 H188203 4.858 2.853 1.478 -1.2431 2.0601 1.1277 10543TIP3 H288204 4.935 2.775 1.582 -0.3715 0.3390 -0.7262 10544TIP3 OH288205 8.695 4.362 1.548 -0.2639 0.0050 0.5063 10544TIP3 H188206 8.694 4.453 1.517 0.0691 -0.3326 -0.5132 10544TIP3 H288207 8.712 4.310 1.470 -0.3498 -0.9368 1.1025 10545TIP3 OH288208 1.210 1.469 12.325 -0.2251 -0.0911 0.0933 10545TIP3 H188209 1.255 1.495 12.245 -1.1421 -2.5965 -1.3417 10545TIP3 H288210 1.160 1.547 12.350 0.0900 0.7738 -1.7432 10546TIP3 OH288211 2.700 10.573 12.126 0.0424 0.2383 -0.1401 10546TIP3 H188212 2.679 10.503 12.188 0.5004 0.8535 0.7327 10546TIP3 H288213 2.795 10.578 12.127 0.0192 0.7873 -0.2899 10547TIP3 OH288214 11.191 10.335 4.273 -0.2186 0.1152 0.0851 10547TIP3 H188215 11.098 10.320 4.292 -0.3864 0.2116 -0.6262 10547TIP3 H288216 11.204 10.428 4.288 0.0553 -0.0959 1.3308 10548TIP3 OH288217 10.820 10.628 9.264 0.0426 -0.3771 -0.4644 10548TIP3 H188218 10.772 10.639 9.346 -2.5992 0.6687 -2.0084 10548TIP3 H288219 10.773 10.558 9.219 -0.2363 0.8436 -2.1586 10549TIP3 OH288220 7.924 7.554 1.532 0.1277 0.0253 0.3518 10549TIP3 H188221 7.936 7.560 1.438 0.4370 -0.4296 0.3530 10549TIP3 H288222 7.966 7.632 1.567 -0.8943 0.7215 0.0516 10550TIP3 OH288223 8.621 1.846 10.345 -0.2632 -0.1876 -0.0147 10550TIP3 H188224 8.693 1.795 10.382 0.5076 -0.0632 -1.2518 10550TIP3 H288225 8.637 1.936 10.376 1.2833 0.2247 -1.8013 10551TIP3 OH288226 3.939 2.223 4.094 -0.1315 -0.1783 -0.1461 10551TIP3 H188227 3.848 2.198 4.110 -0.7303 1.2545 -1.0947 10551TIP3 H288228 3.983 2.207 4.178 -1.1181 -1.4446 0.1516 10552TIP3 OH288229 4.310 4.843 13.007 0.4679 -0.0233 -0.0147 10552TIP3 H188230 4.344 4.926 13.040 -3.0769 1.4626 0.3388 10552TIP3 H288231 4.312 4.785 13.083 2.9173 -0.3635 -0.2490 10553TIP3 OH288232 3.243 1.096 11.564 -0.0383 -0.2677 0.3324 10553TIP3 H188233 3.333 1.127 11.562 -0.3340 0.6571 0.6101 10553TIP3 H288234 3.202 1.136 11.488 -0.4456 0.0929 0.7322 10554TIP3 OH288235 4.801 5.414 13.343 -1.2676 0.2388 0.3471 10554TIP3 H188236 4.869 5.413 13.410 -0.1091 -2.0238 -0.7489 10554TIP3 H288237 4.841 5.371 13.267 -3.3290 0.4901 -0.9658 10555TIP3 OH288238 1.795 8.134 10.788 0.5089 -0.0706 -0.0225 10555TIP3 H188239 1.806 8.155 10.881 2.5204 -1.2885 0.1037 10555TIP3 H288240 1.797 8.038 10.786 0.0978 -0.0633 -1.2888 10556TIP3 OH288241 10.769 5.953 0.506 0.0895 -0.0336 -0.0269 10556TIP3 H188242 10.751 5.859 0.498 -1.1132 0.1700 -0.0312 10556TIP3 H288243 10.730 5.992 0.427 2.2213 0.2980 -0.9917 10557TIP3 OH288244 8.920 5.680 4.901 -0.2895 -0.2078 -0.1838 10557TIP3 H188245 8.864 5.718 4.969 0.6683 1.6155 -0.3463 10557TIP3 H288246 8.891 5.722 4.820 0.9314 0.3498 -0.3471 10558TIP3 OH288247 5.313 10.869 10.623 -0.2529 0.1213 -0.0125 10558TIP3 H188248 5.266 10.789 10.646 -1.7841 0.3207 -2.1599 10558TIP3 H288249 5.264 10.940 10.664 1.7130 0.0188 2.8147 10559TIP3 OH288250 0.479 11.624 11.308 0.6595 0.7218 0.5249 10559TIP3 H188251 0.392 11.584 11.315 0.8687 0.2292 0.3022 10559TIP3 H288252 0.490 11.640 11.214 1.4809 -0.7223 0.3479 10560TIP3 OH288253 8.140 6.182 9.756 0.1793 0.3313 -0.1002 10560TIP3 H188254 8.054 6.141 9.745 1.0919 -1.1556 -2.2426 10560TIP3 H288255 8.198 6.110 9.783 1.6056 0.3005 -2.9198 10561TIP3 OH288256 4.069 7.329 9.453 0.2199 -0.1564 0.0032 10561TIP3 H188257 4.057 7.250 9.506 3.3244 -0.1577 0.8929 10561TIP3 H288258 4.020 7.397 9.500 1.2781 -0.5975 1.8561 10562TIP3 OH288259 3.633 1.172 0.990 -0.3018 0.0678 -0.0926 10562TIP3 H188260 3.717 1.192 1.032 -0.7651 -2.0384 2.0834 10562TIP3 H288261 3.574 1.241 1.021 0.5360 1.5471 -1.6137 10563TIP3 OH288262 6.064 0.893 10.768 -0.0150 0.5326 0.2431 10563TIP3 H188263 6.129 0.918 10.703 -0.3219 -1.9650 -1.1737 10563TIP3 H288264 6.043 0.974 10.814 2.4838 1.8116 -0.6814 10564TIP3 OH288265 6.169 10.040 3.058 -0.1020 -0.2633 0.6061 10564TIP3 H188266 6.236 10.039 3.127 -0.9536 -0.3472 1.4590 10564TIP3 H288267 6.130 10.127 3.064 -1.4780 -0.8864 1.5696 10565TIP3 OH288268 5.902 5.582 9.224 -0.3256 0.2784 0.1981 10565TIP3 H188269 5.982 5.584 9.277 -0.5936 -0.3389 0.6418 10565TIP3 H288270 5.901 5.495 9.185 -1.5295 -0.2954 1.4128 10566TIP3 OH288271 9.127 11.331 11.359 -0.1731 0.3162 0.3322 10566TIP3 H188272 9.073 11.253 11.349 -0.6932 0.6984 0.0964 10566TIP3 H288273 9.123 11.351 11.452 -1.5429 1.1039 0.1272 10567TIP3 OH288274 7.156 4.849 10.739 0.1548 -0.2710 -0.2956 10567TIP3 H188275 7.123 4.851 10.649 -0.3184 0.5726 -0.1102 10567TIP3 H288276 7.089 4.801 10.788 -0.5681 0.9614 -0.0284 10568TIP3 OH288277 0.966 11.247 3.306 0.6295 -0.1987 0.1110 10568TIP3 H188278 1.045 11.257 3.254 0.7514 -0.1047 0.3103 10568TIP3 H288279 0.944 11.336 3.335 -0.3130 -0.0257 -1.0356 10569TIP3 OH288280 3.123 7.625 13.120 -1.0387 -0.0337 0.5243 10569TIP3 H188281 3.210 7.639 13.083 -1.7859 1.0001 -0.9789 10569TIP3 H288282 3.108 7.701 13.176 -1.4737 0.5021 -0.2932 10570TIP3 OH288283 9.389 6.708 11.290 0.4429 -0.0058 0.1818 10570TIP3 H188284 9.322 6.700 11.222 0.3821 1.1787 0.0744 10570TIP3 H288285 9.432 6.623 11.292 -0.8781 -0.7042 0.0527 10571TIP3 OH288286 5.022 3.492 11.147 -0.2464 -0.6676 -0.1544 10571TIP3 H188287 5.102 3.494 11.095 0.4870 -0.0012 0.9664 10571TIP3 H288288 4.986 3.580 11.140 -0.2255 -0.6177 0.3324 10572TIP3 OH288289 2.616 3.530 10.455 -0.3645 0.0642 -0.1713 10572TIP3 H188290 2.572 3.520 10.370 -0.3947 1.6682 -0.3766 10572TIP3 H288291 2.704 3.559 10.433 0.3899 -1.6961 0.3059 10573TIP3 OH288292 10.660 11.546 2.625 0.4308 -0.3403 -0.2335 10573TIP3 H188293 10.747 11.586 2.633 -0.5908 2.1269 -0.5674 10573TIP3 H288294 10.631 11.532 2.715 0.5479 0.2831 -0.0995 10574TIP3 OH288295 10.598 6.283 1.152 0.7689 0.1251 -0.1321 10574TIP3 H188296 10.614 6.303 1.060 -1.7898 -3.0424 -1.4623 10574TIP3 H288297 10.659 6.213 1.173 1.6761 1.1514 0.8128 10575TIP3 OH288298 8.484 2.918 11.026 -0.1228 -0.4143 0.2196 10575TIP3 H188299 8.486 2.842 11.085 0.7987 -1.1138 -0.6649 10575TIP3 H288300 8.577 2.938 11.010 -0.3572 0.0897 -0.5581 10576TIP3 OH288301 10.324 1.406 9.960 -0.0355 -0.0033 0.2509 10576TIP3 H188302 10.268 1.409 9.882 -0.4132 0.4363 0.5341 10576TIP3 H288303 10.409 1.378 9.927 0.5557 2.7293 -0.7800 10577TIP3 OH288304 5.272 3.877 10.676 0.8084 -0.3432 0.0961 10577TIP3 H188305 5.212 3.878 10.751 1.8446 0.1256 0.9380 10577TIP3 H288306 5.349 3.926 10.706 1.4402 -0.5713 -1.1090 10578TIP3 OH288307 9.241 6.257 12.617 -0.2975 0.2717 0.2690 10578TIP3 H188308 9.148 6.237 12.613 -0.6182 1.3431 1.5280 10578TIP3 H288309 9.262 6.293 12.531 -1.1588 0.4611 0.1302 10579TIP3 OH288310 7.955 5.420 8.413 0.6974 -0.8131 0.0778 10579TIP3 H188311 8.011 5.496 8.394 1.6307 -1.0368 1.8169 10579TIP3 H288312 7.866 5.456 8.413 1.2210 0.6942 2.4902 10580TIP3 OH288313 5.619 4.657 12.483 0.1256 0.0394 0.0032 10580TIP3 H188314 5.644 4.744 12.514 2.0602 0.2056 -1.7697 10580TIP3 H288315 5.642 4.657 12.390 1.0338 -2.6348 0.1137 10581TIP3 OH288316 11.422 1.417 1.543 -0.2528 -0.0693 0.1882 10581TIP3 H188317 11.514 1.391 1.540 -0.0805 0.6282 -0.9722 10581TIP3 H288318 11.386 1.368 1.617 1.5588 1.3959 2.1200 10582TIP3 OH288319 7.953 9.933 3.014 -0.1384 0.0399 -0.1060 10582TIP3 H188320 7.883 9.952 3.077 -0.4939 -0.3914 -0.3617 10582TIP3 H288321 7.965 10.016 2.966 0.0044 0.3138 0.3997 10583TIP3 OH288322 9.877 3.722 12.656 0.0604 -0.6733 0.0534 10583TIP3 H188323 9.804 3.663 12.674 -1.4244 0.6629 -1.2480 10583TIP3 H288324 9.893 3.767 12.739 1.4932 -3.0921 1.1804 10584TIP3 OH288325 2.981 1.476 10.973 -0.3709 -0.3460 0.1575 10584TIP3 H188326 3.068 1.509 10.948 -0.5293 1.0126 1.3276 10584TIP3 H288327 2.934 1.468 10.889 1.1746 -2.1203 -0.6224 10585TIP3 OH288328 8.278 9.545 3.783 -0.3295 -0.1446 -0.0840 10585TIP3 H188329 8.292 9.633 3.750 0.3236 -0.9064 -1.9802 10585TIP3 H288330 8.365 9.504 3.779 -0.9015 -1.3413 -0.7398 10586TIP3 OH288331 2.528 8.879 12.854 0.8628 -0.4017 0.2991 10586TIP3 H188332 2.589 8.950 12.873 0.0506 0.0885 1.2287 10586TIP3 H288333 2.443 8.915 12.880 0.6680 -2.3809 2.7550 10587TIP3 OH288334 2.584 6.840 0.122 -0.5058 0.1438 0.4028 10587TIP3 H188335 2.516 6.829 0.188 -0.8930 0.0866 0.0020 10587TIP3 H288336 2.649 6.898 0.162 -0.4091 -0.4239 1.0744 10588TIP3 OH288337 1.830 0.984 1.225 0.4168 -0.3714 0.6761 10588TIP3 H188338 1.769 0.912 1.243 -1.1751 1.3226 2.4971 10588TIP3 H288339 1.796 1.058 1.275 0.9651 2.2252 -2.4696 10589TIP3 OH288340 5.571 4.571 12.119 -0.1955 -0.2672 -0.1806 10589TIP3 H188341 5.623 4.627 12.177 -0.2035 -1.0717 0.6319 10589TIP3 H288342 5.624 4.562 12.040 -0.7245 1.8459 -0.8378 10590TIP3 OH288343 9.204 2.722 4.577 -0.6311 0.0559 0.3471 10590TIP3 H188344 9.287 2.703 4.532 -0.5810 -1.1352 0.8883 10590TIP3 H288345 9.202 2.659 4.650 -0.7671 1.8369 1.9408 10591TIP3 OH288346 3.530 1.093 11.638 -0.0655 -0.3970 -0.1328 10591TIP3 H188347 3.555 1.055 11.722 -0.4836 -2.4356 -0.8559 10591TIP3 H288348 3.537 1.187 11.650 1.7646 -0.6999 1.5811 10592TIP3 OH288349 3.315 7.576 11.954 0.1840 -0.2210 -0.2796 10592TIP3 H188350 3.373 7.646 11.925 -0.0831 -0.0168 -0.3267 10592TIP3 H288351 3.370 7.521 12.010 -0.1177 1.1672 1.4621 10593TIP3 OH288352 6.957 11.561 13.247 0.1945 -0.2094 0.7177 10593TIP3 H188353 7.021 11.628 13.274 -0.8244 0.5623 1.3283 10593TIP3 H288354 6.944 11.576 13.154 1.8979 -1.2710 0.2679 10594TIP3 OH288355 8.838 6.000 3.651 0.0726 -0.5565 0.4588 10594TIP3 H188356 8.782 6.061 3.698 0.7967 1.0220 -0.6111 10594TIP3 H288357 8.777 5.941 3.606 -0.8552 1.6188 -1.3451 10595TIP3 OH288358 4.584 2.991 2.180 0.1218 0.3834 -0.3732 10595TIP3 H188359 4.506 3.021 2.227 -0.6609 0.5110 -1.6808 10595TIP3 H288360 4.552 2.974 2.091 1.7257 1.0283 -1.1038 10596TIP3 OH288361 4.931 3.316 1.972 -0.3551 -0.4331 -0.2012 10596TIP3 H188362 4.978 3.386 1.929 -1.1307 -1.6980 -3.3672 10596TIP3 H288363 4.985 3.238 1.957 0.0832 -0.7838 2.5286 10597TIP3 OH288364 6.598 4.639 11.159 -0.2848 -0.0159 -0.0819 10597TIP3 H188365 6.546 4.695 11.101 0.2985 0.9431 0.3044 10597TIP3 H288366 6.550 4.639 11.242 0.3586 0.9354 0.2994 10598TIP3 OH288367 8.976 10.190 11.565 -0.7178 -0.0690 0.3466 10598TIP3 H188368 9.029 10.255 11.612 0.9363 1.2345 -2.9937 10598TIP3 H288369 8.886 10.205 11.597 0.3573 -0.2320 3.9025 10599TIP3 OH288370 0.057 5.771 13.086 0.2606 0.0613 0.3344 10599TIP3 H188371 0.053 5.728 13.171 -1.0173 1.2196 0.8958 10599TIP3 H288372 0.044 5.864 13.105 0.8509 0.4536 -1.0390 10600TIP3 OH288373 2.981 10.034 12.723 0.5176 -0.0812 -0.1488 10600TIP3 H188374 2.982 10.088 12.644 -0.2397 -1.1062 -0.8683 10600TIP3 H288375 3.062 9.983 12.718 1.3052 1.0328 0.6017 10601TIP3 OH288376 4.127 7.374 3.375 0.0793 0.3187 0.1024 10601TIP3 H188377 4.220 7.397 3.370 0.6188 -0.8206 2.7930 10601TIP3 H288378 4.107 7.378 3.468 -2.2062 -0.8634 -0.2771 10602TIP3 OH288379 6.955 9.517 10.207 0.0919 -0.0374 -0.4593 10602TIP3 H188380 6.935 9.430 10.241 0.4926 0.2413 0.5193 10602TIP3 H288381 7.036 9.505 10.156 -0.9315 -0.6070 -2.0364 10603TIP3 OH288382 11.116 11.276 12.901 -0.5516 0.2944 -0.0203 10603TIP3 H188383 11.165 11.254 12.822 0.0364 0.9202 0.1732 10603TIP3 H288384 11.078 11.362 12.883 0.2876 0.8250 0.7054 10604TIP3 OH288385 3.573 5.400 9.608 -0.2165 -0.0871 0.1397 10604TIP3 H188386 3.655 5.413 9.560 -1.0455 0.7743 -1.1000 10604TIP3 H288387 3.508 5.451 9.559 -1.7063 -1.5357 0.5300 10605TIP3 OH288388 6.616 0.542 0.714 0.2453 -0.3024 -0.0542 10605TIP3 H188389 6.623 0.507 0.625 1.3079 -0.0225 -0.1004 10605TIP3 H288390 6.658 0.628 0.709 -0.1705 -0.0520 0.6004 10606TIP3 OH288391 2.356 5.211 3.490 0.1104 0.3594 -0.3019 10606TIP3 H188392 2.374 5.300 3.519 0.4603 0.1529 0.1345 10606TIP3 H288393 2.271 5.190 3.531 -0.0297 0.5321 -0.5020 10607TIP3 OH288394 10.749 6.988 12.072 0.5352 0.0344 -0.1476 10607TIP3 H188395 10.825 7.039 12.044 -0.6547 2.0151 0.0268 10607TIP3 H288396 10.740 7.008 12.166 -0.2443 -0.0728 -0.1913 10608TIP3 OH288397 6.628 11.272 10.118 -0.4737 -0.1161 0.4977 10608TIP3 H188398 6.694 11.203 10.116 0.2068 0.5109 0.9646 10608TIP3 H288399 6.606 11.288 10.026 -0.6762 -0.9818 0.3899 10609TIP3 OH288400 4.193 7.721 12.808 -0.4290 0.4866 0.8830 10609TIP3 H188401 4.286 7.724 12.832 -0.0084 3.0192 -0.7305 10609TIP3 H288402 4.153 7.790 12.860 -0.8299 1.3013 -0.4636 10610TIP3 OH288403 3.378 10.856 10.930 0.5635 -0.1425 -0.5089 10610TIP3 H188404 3.287 10.867 10.957 0.1988 4.6701 -2.6522 10610TIP3 H288405 3.428 10.902 10.997 0.9563 0.6251 -1.3090 10611TIP3 OH288406 1.897 4.594 9.132 0.2528 -0.1455 -0.0509 10611TIP3 H188407 1.903 4.683 9.097 0.3446 -0.7737 -1.7253 10611TIP3 H288408 1.966 4.546 9.088 0.9145 -0.8361 1.6415 10612TIP3 OH288409 2.457 1.820 11.585 -0.2052 0.3923 0.4022 10612TIP3 H188410 2.364 1.825 11.565 0.2856 2.0649 -1.9151 10612TIP3 H288411 2.494 1.765 11.516 0.7806 1.3708 0.1222 10613TIP3 OH288412 4.025 9.139 11.051 0.6205 -0.4264 0.3934 10613TIP3 H188413 3.964 9.169 11.118 1.6826 -1.3907 1.8335 10613TIP3 H288414 4.063 9.220 11.015 -1.1748 0.1622 -0.2595 10614TIP3 OH288415 7.816 7.833 10.603 0.2542 0.3929 -0.6143 10614TIP3 H188416 7.862 7.912 10.575 0.3945 0.2317 -0.8407 10614TIP3 H288417 7.877 7.789 10.662 -0.3001 1.0750 0.5067 10615TIP3 OH288418 4.131 8.091 1.029 -0.0442 -0.0921 -0.1917 10615TIP3 H188419 4.217 8.111 0.991 -0.3969 1.0922 -0.4294 10615TIP3 H288420 4.149 8.074 1.121 0.6237 -1.3909 -0.5464 10616TIP3 OH288421 5.035 0.668 2.944 -0.3718 -0.4148 -0.4956 10616TIP3 H188422 5.087 0.617 2.882 -1.1118 -0.3571 -1.1717 10616TIP3 H288423 4.947 0.669 2.907 -1.2733 -1.8873 1.4182 10617TIP3 OH288424 4.720 4.119 12.228 0.2584 0.3156 -0.1894 10617TIP3 H188425 4.745 4.168 12.307 2.3651 -0.7041 -0.1532 10617TIP3 H288426 4.669 4.045 12.262 0.0899 0.5614 0.1002 10618TIP3 OH288427 1.223 2.749 11.272 -0.1049 -0.1842 0.0531 10618TIP3 H188428 1.282 2.687 11.316 0.1578 -0.2157 -0.3341 10618TIP3 H288429 1.267 2.834 11.281 -0.9466 0.1254 1.4536 10619TIP3 OH288430 10.653 2.267 1.157 0.2959 -0.1626 0.3081 10619TIP3 H188431 10.708 2.326 1.106 2.0276 -2.4659 -0.7028 10619TIP3 H288432 10.689 2.271 1.245 1.2502 -0.6259 -0.0432 10620TIP3 OH288433 3.633 6.172 12.070 0.0637 0.3474 0.2624 10620TIP3 H188434 3.694 6.148 12.000 -0.6542 -0.1456 -0.2004 10620TIP3 H288435 3.633 6.268 12.069 2.6793 0.4553 1.8905 10621TIP3 OH288436 1.454 11.285 9.374 0.1941 -0.1182 0.0852 10621TIP3 H188437 1.533 11.237 9.346 -0.2205 -0.9066 0.2353 10621TIP3 H288438 1.449 11.269 9.468 0.4729 0.8742 0.2833 10622TIP3 OH288439 9.591 0.484 2.594 0.2787 0.2610 -0.0951 10622TIP3 H188440 9.555 0.435 2.668 -0.7023 0.0066 -0.7117 10622TIP3 H288441 9.685 0.471 2.600 0.2345 0.4037 1.2134 10623TIP3 OH288442 3.776 10.477 1.131 0.4386 0.1243 -0.1703 10623TIP3 H188443 3.823 10.512 1.207 0.2751 -1.6816 0.8192 10623TIP3 H288444 3.837 10.415 1.092 0.6126 1.2165 -1.7076 10624TIP3 OH288445 5.145 6.916 9.609 0.6094 0.2318 -0.1212 10624TIP3 H188446 5.164 6.866 9.529 0.2576 0.5868 -0.4258 10624TIP3 H288447 5.111 6.850 9.670 0.4011 0.0439 -0.4321 10625TIP3 OH288448 7.394 7.636 3.815 -0.2992 0.2910 0.0040 10625TIP3 H188449 7.361 7.691 3.886 -2.1254 -1.9524 1.0038 10625TIP3 H288450 7.316 7.598 3.775 0.8089 -2.9636 0.5937 10626TIP3 OH288451 10.000 11.166 9.240 0.0588 -0.1883 0.3572 10626TIP3 H188452 10.080 11.168 9.291 0.3814 -0.8068 -0.1078 10626TIP3 H288453 9.982 11.073 9.227 -2.7296 -0.2849 3.5037 10627TIP3 OH288454 5.928 1.184 3.678 -0.1008 -0.2997 -0.2848 10627TIP3 H188455 6.002 1.127 3.700 -0.3867 -0.4362 0.3321 10627TIP3 H288456 5.932 1.255 3.742 -1.7137 -1.3950 1.1111 10628TIP3 OH288457 2.283 3.155 9.211 -0.5035 0.3539 -0.0384 10628TIP3 H188458 2.229 3.192 9.281 -0.4257 0.8371 -0.2285 10628TIP3 H288459 2.249 3.195 9.131 0.5997 1.2469 -0.0885 10629TIP3 OH288460 8.540 7.147 1.591 0.0142 -0.1012 0.3030 10629TIP3 H188461 8.544 7.114 1.502 0.1490 0.9574 -0.0943 10629TIP3 H288462 8.472 7.094 1.633 0.9048 -1.5389 -0.0164 10630TIP3 OH288463 0.457 6.444 11.612 0.4899 0.0046 0.9626 10630TIP3 H188464 0.488 6.502 11.542 -0.9789 0.4182 0.6189 10630TIP3 H288465 0.445 6.359 11.569 -1.2901 0.4713 0.4170 10631TIP3 OH288466 3.709 2.269 1.458 -0.3286 -0.6753 -0.3274 10631TIP3 H188467 3.738 2.178 1.463 0.6789 -0.3540 -0.0267 10631TIP3 H288468 3.724 2.304 1.546 -1.4607 -0.4333 -0.2253 10632TIP3 OH288469 7.918 10.713 3.294 0.2667 0.3079 0.5506 10632TIP3 H188470 7.960 10.637 3.253 -3.2179 -1.5256 -0.0359 10632TIP3 H288471 7.918 10.780 3.226 0.4242 -0.3789 -0.1448 10633TIP3 OH288472 5.470 1.996 0.159 0.5901 0.5303 0.6765 10633TIP3 H188473 5.552 1.955 0.132 0.4270 -0.7312 1.9942 10633TIP3 H288474 5.401 1.942 0.119 0.3655 -0.8869 2.8073 10634TIP3 OH288475 8.956 1.560 2.077 0.7456 -0.4528 0.0103 10634TIP3 H188476 8.950 1.612 1.997 -1.7147 -1.0796 -0.2820 10634TIP3 H288477 8.912 1.612 2.143 0.1029 -1.2286 0.2136 10635TIP3 OH288478 11.496 5.259 2.938 0.9269 -0.3465 0.0955 10635TIP3 H188479 11.547 5.317 2.883 1.9706 -0.8337 0.5129 10635TIP3 H288480 11.558 5.191 2.965 0.0153 -1.0466 0.4937 10636TIP3 OH288481 9.587 10.355 8.461 0.4110 -0.0518 -0.2589 10636TIP3 H188482 9.682 10.349 8.473 0.2716 -1.6858 0.2865 10636TIP3 H288483 9.555 10.268 8.482 -1.0531 -0.0278 -2.1279 10637TIP3 OH288484 8.904 1.766 10.206 -0.3575 -0.1281 0.1213 10637TIP3 H188485 8.945 1.852 10.192 0.4335 -0.4685 0.2969 10637TIP3 H288486 8.891 1.762 10.301 2.1100 -1.2854 0.4846 10638TIP3 OH288487 0.794 5.877 4.155 -0.0900 -0.1540 -0.3478 10638TIP3 H188488 0.885 5.860 4.129 -0.2281 -1.2270 -0.1829 10638TIP3 H288489 0.796 5.963 4.197 0.8327 -0.1381 -0.4114 10639TIP3 OH288490 6.409 1.802 12.939 0.6623 0.3297 -0.2496 10639TIP3 H188491 6.414 1.719 12.986 0.7006 0.1605 -0.5492 10639TIP3 H288492 6.356 1.782 12.861 0.8136 0.5423 -0.4088 10640TIP3 OH288493 9.420 7.374 1.191 0.1294 -0.1081 -0.0027 10640TIP3 H188494 9.515 7.376 1.180 0.2422 -0.2069 0.8467 10640TIP3 H288495 9.405 7.411 1.278 -0.6303 0.0852 -0.2015 10641TIP3 OH288496 2.339 10.512 9.251 -0.4089 0.2895 -0.4486 10641TIP3 H188497 2.300 10.430 9.281 -0.8471 0.2748 -1.0424 10641TIP3 H288498 2.292 10.580 9.298 0.0828 0.2037 0.1868 10642TIP3 OH288499 0.680 2.798 2.461 0.1296 0.4394 0.6526 10642TIP3 H188500 0.746 2.855 2.501 0.2314 0.1609 0.8842 10642TIP3 H288501 0.698 2.804 2.367 -0.0779 1.0541 0.6458 10643TIP3 OH288502 7.183 0.265 1.578 0.4430 0.1691 -0.2559 10643TIP3 H188503 7.269 0.279 1.538 0.2032 -4.3868 -3.0733 10643TIP3 H288504 7.197 0.194 1.641 -0.8345 1.3011 1.3676 10644TIP3 OH288505 5.713 9.403 1.512 0.0956 0.1802 0.0092 10644TIP3 H188506 5.628 9.425 1.551 -0.3318 0.1576 -0.8845 10644TIP3 H288507 5.763 9.366 1.584 -0.3912 0.8704 0.7248 10645TIP3 OH288508 3.852 5.037 9.831 -0.3038 -0.0651 -0.7833 10645TIP3 H188509 3.898 5.119 9.849 0.3874 -0.5670 -0.2358 10645TIP3 H288510 3.913 4.969 9.858 -1.3590 -0.7465 -0.0603 10646TIP3 OH288511 8.315 0.386 8.501 1.4720 0.2791 0.3682 10646TIP3 H188512 8.259 0.326 8.551 0.3901 0.5978 -0.4164 10646TIP3 H288513 8.296 0.472 8.538 0.5511 0.5374 -0.6406 10647TIP3 OH288514 0.002 2.762 2.157 0.3032 -0.0931 -0.0430 10647TIP3 H188515 0.069 2.830 2.144 1.1402 -1.0408 -0.8318 10647TIP3 H288516 0.020 2.697 2.089 -1.0022 -0.7111 0.1682 10648TIP3 OH288517 0.724 0.350 12.282 0.1322 -0.0001 -0.2261 10648TIP3 H188518 0.717 0.420 12.217 0.0668 -0.9563 -1.2731 10648TIP3 H288519 0.646 0.296 12.268 0.1487 -0.2516 0.6127 10649TIP3 OH288520 11.082 4.314 8.778 0.3132 -0.1574 -0.2030 10649TIP3 H188521 11.055 4.224 8.797 1.0970 -0.5756 -1.0185 10649TIP3 H288522 11.083 4.357 8.864 -3.3290 0.0352 -0.1029 10650TIP3 OH288523 7.588 3.939 11.680 -0.0887 0.0296 0.7274 10650TIP3 H188524 7.566 3.855 11.639 -0.0226 -1.5076 3.5654 10650TIP3 H288525 7.549 4.004 11.622 -1.7743 -2.0402 -0.6577 10651TIP3 OH288526 7.793 2.155 13.333 0.0237 -0.5212 0.2188 10651TIP3 H188527 7.870 2.105 13.306 0.7140 0.8618 -0.4829 10651TIP3 H288528 7.733 2.089 13.367 0.7081 -1.8777 -1.0678 10652TIP3 OH288529 4.760 3.995 11.193 -0.6104 -0.1753 -0.4436 10652TIP3 H188530 4.755 3.922 11.255 1.6037 -1.3738 -1.5193 10652TIP3 H288531 4.748 4.073 11.246 0.1208 -1.1968 1.3191 10653TIP3 OH288532 2.566 8.418 10.470 0.3942 0.2993 -0.0784 10653TIP3 H188533 2.638 8.480 10.482 1.1594 -0.7759 1.0371 10653TIP3 H288534 2.607 8.338 10.438 -0.2668 -0.3862 0.7318 10654TIP3 OH288535 4.847 6.583 9.023 -0.6729 -0.1111 0.2373 10654TIP3 H188536 4.763 6.539 9.008 -1.0714 0.9412 -0.7391 10654TIP3 H288537 4.898 6.563 8.944 -1.1851 1.8574 -0.6511 10655TIP3 OH288538 11.067 4.000 9.111 0.0818 -0.1126 -0.5637 10655TIP3 H188539 10.994 3.939 9.106 -0.9834 1.0580 0.0838 10655TIP3 H288540 11.070 4.040 9.024 -0.0797 -0.1398 -0.5818 10656TIP3 OH288541 8.526 2.889 12.086 -0.3401 -0.0954 -0.0149 10656TIP3 H188542 8.603 2.937 12.115 0.5173 -1.9510 0.9104 10656TIP3 H288543 8.559 2.821 12.027 -1.4409 0.0031 -0.7915 10657TIP3 OH288544 3.643 4.741 1.047 -0.3181 -0.3906 0.5192 10657TIP3 H188545 3.587 4.770 0.975 -0.7736 1.0193 1.3888 10657TIP3 H288546 3.632 4.809 1.114 -0.0461 -1.7534 1.9867 10658TIP3 OH288547 9.821 2.133 13.006 0.1168 -0.4322 0.0211 10658TIP3 H188548 9.743 2.188 13.009 1.4296 1.6174 -1.3232 10658TIP3 H288549 9.857 2.137 13.094 -0.9495 -0.9580 0.5082 10659TIP3 OH288550 6.991 4.532 1.567 0.0813 -0.1228 -0.0203 10659TIP3 H188551 7.025 4.470 1.631 1.2081 0.5377 0.0349 10659TIP3 H288552 6.974 4.478 1.489 -0.4418 -0.7648 0.5225 10660TIP3 OH288553 5.989 6.563 11.044 -0.3943 0.0098 0.0403 10660TIP3 H188554 6.054 6.607 11.098 -0.7569 2.7491 -1.5618 10660TIP3 H288555 6.034 6.486 11.010 1.0859 0.3554 1.1260 10661TIP3 OH288556 8.428 2.966 11.568 -0.1763 -0.1027 -0.7018 10661TIP3 H188557 8.344 2.931 11.537 -0.5360 1.1797 -1.2487 10661TIP3 H288558 8.488 2.892 11.563 -0.3489 -0.1756 -3.9461 10662TIP3 OH288559 4.447 11.126 4.366 -0.0294 0.5715 0.2687 10662TIP3 H188560 4.398 11.206 4.385 -0.1320 0.4932 0.3391 10662TIP3 H288561 4.428 11.068 4.440 -0.4956 0.2308 -0.1146 10663TIP3 OH288562 9.902 8.458 0.158 0.0131 0.2321 0.1177 10663TIP3 H188563 9.887 8.506 0.077 0.8953 2.3236 1.1312 10663TIP3 H288564 9.916 8.367 0.129 -1.0939 0.6489 -1.9154 10664TIP3 OH288565 4.291 10.614 10.044 0.5878 -0.4841 -0.1214 10664TIP3 H188566 4.265 10.689 9.989 -0.0053 0.5748 1.5157 10664TIP3 H288567 4.259 10.538 9.996 2.5498 0.1188 -2.6200 10665TIP3 OH288568 2.783 7.707 9.816 0.2049 -0.4187 -0.2288 10665TIP3 H188569 2.716 7.648 9.784 -1.2661 0.4261 1.1547 10665TIP3 H288570 2.786 7.779 9.753 -0.2457 -0.4280 -0.2590 10666TIP3 OH288571 9.084 10.465 0.006 -0.2122 -0.2838 -0.4156 10666TIP3 H188572 8.991 10.478 0.026 -0.3902 0.9251 -1.8507 10666TIP3 H288573 9.098 10.372 0.020 -0.8673 -0.0415 2.7604 10667TIP3 OH288574 4.713 8.665 10.062 0.2136 0.1551 0.0077 10667TIP3 H188575 4.660 8.743 10.045 -0.9659 -0.7755 -0.7025 10667TIP3 H288576 4.794 8.680 10.012 0.6472 1.5596 1.0535 10668TIP3 OH288577 4.820 2.808 10.804 0.1952 -0.4817 0.2943 10668TIP3 H188578 4.758 2.862 10.852 -0.6593 -1.6620 0.5392 10668TIP3 H288579 4.876 2.769 10.872 -0.9352 -2.0521 0.3573 10669TIP3 OH288580 5.376 3.306 10.381 -0.2348 0.2555 0.1826 10669TIP3 H188581 5.301 3.250 10.362 0.3217 -0.8929 1.2171 10669TIP3 H288582 5.416 3.322 10.296 -0.2733 -1.1351 -0.1196 10670TIP3 OH288583 2.010 1.512 2.289 0.7641 0.0715 0.1221 10670TIP3 H188584 2.061 1.456 2.230 -0.4145 -0.3108 -0.5823 10670TIP3 H288585 2.004 1.462 2.370 -0.4952 -1.0050 -0.5789 10671TIP3 OH288586 9.368 0.330 8.690 -0.5364 0.4049 -0.2877 10671TIP3 H188587 9.320 0.249 8.672 -1.0922 0.8255 -0.7168 10671TIP3 H288588 9.304 0.400 8.677 -0.1483 0.9020 0.4072 10672TIP3 OH288589 3.575 3.156 10.853 -0.6590 0.0955 -0.1419 10672TIP3 H188590 3.532 3.125 10.773 -1.4672 0.7530 0.0206 10672TIP3 H288591 3.668 3.160 10.830 -0.7475 -0.7649 -0.6984 10673TIP3 OH288592 2.259 2.657 12.910 0.0740 -0.0523 -0.3739 10673TIP3 H188593 2.332 2.617 12.958 0.3999 0.4129 -0.4693 10673TIP3 H288594 2.213 2.584 12.869 -1.0336 -0.6353 1.7496 10674TIP3 OH288595 9.439 5.733 10.191 0.5887 -0.0480 0.3900 10674TIP3 H188596 9.485 5.816 10.187 -1.1231 1.1195 2.6337 10674TIP3 H288597 9.481 5.687 10.264 2.6311 -2.0094 -1.8243 10675TIP3 OH288598 1.912 7.152 11.785 -0.0278 0.2142 0.0318 10675TIP3 H188599 1.981 7.217 11.798 0.4934 -0.1610 -0.7114 10675TIP3 H288600 1.947 7.072 11.824 -0.9005 0.4967 1.4467 10676TIP3 OH288601 7.234 7.511 12.932 0.3715 0.4586 -1.2083 10676TIP3 H188602 7.305 7.568 12.902 1.7720 0.1761 1.3430 10676TIP3 H288603 7.190 7.484 12.851 0.7862 3.6200 -2.6392 10677TIP3 OH288604 5.488 3.104 11.446 0.0159 -0.1895 0.5252 10677TIP3 H188605 5.397 3.087 11.473 0.2018 1.2651 2.3091 10677TIP3 H288606 5.540 3.073 11.520 0.9583 -0.5916 -0.2943 10678TIP3 OH288607 6.519 10.750 8.786 -0.3013 0.0779 0.4704 10678TIP3 H188608 6.524 10.686 8.715 -2.3496 -0.4722 0.7617 10678TIP3 H288609 6.582 10.718 8.851 -0.5846 -1.0995 0.1887 10679TIP3 OH288610 9.457 3.791 4.182 -0.2335 0.4547 0.4274 10679TIP3 H188611 9.502 3.772 4.100 -1.1373 1.6170 -0.3550 10679TIP3 H288612 9.523 3.835 4.236 -0.3631 2.0747 -0.6761 10680TIP3 OH288613 8.930 0.203 9.316 -0.6735 0.0595 -0.2693 10680TIP3 H188614 8.973 0.285 9.291 0.1119 0.4943 2.2155 10680TIP3 H288615 8.849 0.203 9.267 -0.3969 2.0355 -0.8228 10681TIP3 OH288616 10.140 2.330 0.740 0.4287 -0.5268 -0.2940 10681TIP3 H188617 10.203 2.397 0.713 -0.1809 -0.4506 -1.5700 10681TIP3 H288618 10.186 2.281 0.808 1.5463 0.0627 -0.5971 10682TIP3 OH288619 0.249 10.861 11.863 -0.0415 0.5532 0.0359 10682TIP3 H188620 0.213 10.868 11.951 0.3277 -0.1040 0.2491 10682TIP3 H288621 0.204 10.928 11.812 -0.9866 0.2654 0.4808 10683TIP3 OH288622 5.724 1.389 13.526 0.0895 -0.1016 0.0518 10683TIP3 H188623 5.739 1.341 13.608 -0.6333 0.6540 0.6434 10683TIP3 H288624 5.630 1.382 13.510 0.0085 0.8663 0.0085 10684TIP3 OH288625 6.857 9.246 0.971 -0.4767 0.0524 -0.3369 10684TIP3 H188626 6.784 9.194 0.937 0.4582 -1.2783 -0.4350 10684TIP3 H288627 6.915 9.258 0.895 -0.6096 1.1299 -0.2747 10685TIP3 OH288628 0.228 6.296 9.221 -0.3771 -0.1158 0.6095 10685TIP3 H188629 0.286 6.308 9.296 1.7099 3.2596 -1.2772 10685TIP3 H288630 0.152 6.351 9.240 0.1285 0.6995 0.3159 10686TIP3 OH288631 9.392 2.809 11.112 -0.5351 0.0890 -0.5526 10686TIP3 H188632 9.359 2.720 11.097 0.1598 -0.3844 0.5464 10686TIP3 H288633 9.453 2.824 11.040 0.5711 -0.9853 0.1161 10687TIP3 OH288634 10.439 8.046 10.150 -0.0398 0.1578 -0.3427 10687TIP3 H188635 10.505 8.008 10.208 1.1050 4.2770 1.4740 10687TIP3 H288636 10.490 8.095 10.085 -1.3683 -0.1928 -1.7086 10688TIP3 OH288637 6.419 7.596 13.120 0.4571 -0.5194 0.2934 10688TIP3 H188638 6.468 7.626 13.043 1.0077 0.1899 0.9015 10688TIP3 H288639 6.483 7.600 13.191 -0.3194 -0.2069 0.9843 10689TIP3 OH288640 7.903 3.190 2.363 0.3834 -0.0324 0.0288 10689TIP3 H188641 7.991 3.196 2.327 0.5512 -1.4361 0.1209 10689TIP3 H288642 7.847 3.175 2.287 0.4415 -0.7079 0.1111 10690TIP3 OH288643 7.715 5.748 12.159 -0.7722 -0.4368 -0.0607 10690TIP3 H188644 7.742 5.748 12.251 -0.8099 -1.9405 -0.0226 10690TIP3 H288645 7.796 5.729 12.111 -0.7377 0.4237 -0.3454 10691TIP3 OH288646 5.067 10.764 1.536 -0.1803 0.6460 -0.0317 10691TIP3 H188647 5.053 10.850 1.575 -1.2215 0.3821 0.2138 10691TIP3 H288648 5.116 10.715 1.602 0.4072 1.0452 -0.1692 10692TIP3 OH288649 7.731 0.758 3.349 0.0509 -0.1763 -0.3591 10692TIP3 H188650 7.793 0.688 3.327 1.9435 0.9132 1.1393 10692TIP3 H288651 7.707 0.740 3.440 -1.3173 -0.1801 -0.7098 10693TIP3 OH288652 0.144 10.004 12.880 0.2969 0.3712 -0.1138 10693TIP3 H188653 0.187 10.036 12.800 1.2054 -0.7707 -0.1148 10693TIP3 H288654 0.076 9.945 12.848 0.5270 0.0714 -0.0508 10694TIP3 OH288655 1.810 2.319 10.739 -0.2605 -0.2414 -0.2298 10694TIP3 H188656 1.772 2.249 10.792 -0.3780 -1.4261 -1.8398 10694TIP3 H288657 1.749 2.331 10.666 1.1740 -0.4355 -1.5007 10695TIP3 OH288658 2.465 7.520 3.026 0.1857 -0.2487 0.3889 10695TIP3 H188659 2.471 7.425 3.016 0.4085 -0.0586 -1.7632 10695TIP3 H288660 2.477 7.554 2.937 -0.0168 1.7923 1.0966 10696TIP3 OH288661 4.217 0.623 13.447 0.3873 -0.7694 0.1259 10696TIP3 H188662 4.125 0.598 13.450 0.5403 -1.2949 1.1349 10696TIP3 H288663 4.261 0.556 13.500 1.6492 -1.7209 -2.0137 10697TIP3 OH288664 2.415 3.613 1.951 0.4502 0.4676 -0.8393 10697TIP3 H188665 2.446 3.702 1.936 1.9328 0.0680 -0.3301 10697TIP3 H288666 2.336 3.606 1.898 0.9359 1.7190 -1.7831 10698TIP3 OH288667 10.674 9.186 9.816 -0.0888 -0.5271 -0.4161 10698TIP3 H188668 10.689 9.156 9.727 0.1030 1.1409 -0.9772 10698TIP3 H288669 10.654 9.279 9.808 1.3269 0.0074 1.3910 10699TIP3 OH288670 8.511 2.540 10.729 -0.5476 -0.0570 -0.1355 10699TIP3 H188671 8.499 2.471 10.663 0.3993 -1.0035 0.6376 10699TIP3 H288672 8.571 2.602 10.688 -2.9432 1.4577 -1.6257 10700TIP3 OH288673 5.683 10.766 10.212 -0.0266 -0.0088 -0.1918 10700TIP3 H188674 5.590 10.748 10.194 -0.0756 1.1135 -1.1562 10700TIP3 H288675 5.724 10.680 10.208 -1.3937 -0.9633 2.9932 10701TIP3 OH288676 4.219 4.197 1.549 0.5803 -0.1363 -0.1892 10701TIP3 H188677 4.227 4.262 1.619 4.2108 2.4530 -2.6500 10701TIP3 H288678 4.173 4.242 1.479 0.2605 -1.3993 -0.8322 10702TIP3 OH288679 3.229 8.088 0.307 -0.3451 -0.0055 -0.5467 10702TIP3 H188680 3.191 8.121 0.226 -2.3259 0.8617 0.6425 10702TIP3 H288681 3.165 8.024 0.339 1.0191 -1.2926 -0.2662 10703TIP3 OH288682 7.369 4.547 1.088 0.4124 -0.3586 -0.3007 10703TIP3 H188683 7.403 4.598 1.162 0.2722 0.8474 -1.0500 10703TIP3 H288684 7.336 4.466 1.128 0.6999 0.1019 0.9033 10704TIP3 OH288685 6.831 0.367 10.026 0.4519 -0.1224 -0.1767 10704TIP3 H188686 6.755 0.310 10.023 -1.9639 2.7944 -3.4360 10704TIP3 H288687 6.805 0.440 10.082 1.4859 0.1651 -0.0456 10705TIP3 OH288688 3.248 7.144 13.296 -0.2645 0.2232 -0.1443 10705TIP3 H188689 3.217 7.231 13.270 1.1673 1.3274 1.5748 10705TIP3 H288690 3.318 7.124 13.234 -0.1546 0.6075 -0.1457 10706TIP3 OH288691 2.804 4.501 2.332 -0.1717 0.1200 0.0423 10706TIP3 H188692 2.786 4.466 2.245 1.1327 0.9979 -0.6213 10706TIP3 H288693 2.811 4.424 2.388 1.3391 -0.6394 -1.1170 10707TIP3 OH288694 6.329 4.504 0.152 -0.0729 -0.6004 -0.3509 10707TIP3 H188695 6.287 4.467 0.230 -1.4026 -1.4592 -1.4156 10707TIP3 H288696 6.342 4.429 0.094 0.0428 0.1522 -1.3227 10708TIP3 OH288697 0.443 6.902 10.114 -0.2910 -0.1789 0.8144 10708TIP3 H188698 0.526 6.949 10.122 -0.3378 -0.1049 0.8636 10708TIP3 H288699 0.401 6.912 10.199 -2.2465 3.3168 -0.3424 10709TIP3 OH288700 9.599 11.474 3.359 0.0975 0.6226 -0.6656 10709TIP3 H188701 9.633 11.534 3.292 -0.6452 -0.3604 -1.9698 10709TIP3 H288702 9.622 11.515 3.442 -2.9730 4.3495 -1.3628 10710TIP3 OH288703 4.752 11.566 8.615 -0.1215 -1.0897 -0.9223 10710TIP3 H188704 4.676 11.610 8.653 1.6242 1.1174 0.2424 10710TIP3 H288705 4.799 11.635 8.569 1.9100 -2.0603 -0.4069 10711TIP3 OH288706 1.540 3.462 1.587 -0.0312 0.2178 -0.2558 10711TIP3 H188707 1.543 3.368 1.607 -1.7461 0.2682 0.3635 10711TIP3 H288708 1.490 3.468 1.506 -1.4112 0.6729 0.5838 10712TIP3 OH288709 5.837 8.317 13.090 0.0726 -0.2963 -0.4367 10712TIP3 H188710 5.786 8.346 13.165 0.6534 -3.2018 1.2392 10712TIP3 H288711 5.929 8.326 13.118 0.5639 2.6956 -2.5504 10713TIP3 OH288712 8.583 4.066 9.375 0.3041 0.1372 -0.1813 10713TIP3 H188713 8.517 3.999 9.357 0.0508 0.8038 -1.8507 10713TIP3 H288714 8.546 4.147 9.339 2.0220 0.5356 -1.1645 10714TIP3 OH288715 0.557 2.864 9.909 -0.3310 0.7731 0.1172 10714TIP3 H188716 0.572 2.836 9.819 -1.5970 0.4134 -0.0042 10714TIP3 H288717 0.645 2.870 9.947 0.1177 -1.3371 -0.4614 10715TIP3 OH288718 10.998 6.383 12.494 -0.4577 -0.2196 -0.2549 10715TIP3 H188719 10.930 6.324 12.460 -0.2068 -0.5720 -0.1452 10715TIP3 H288720 10.973 6.397 12.586 -2.0554 2.0189 -0.9432 10716TIP3 OH288721 5.011 0.406 9.760 0.5412 -0.1407 -0.0312 10716TIP3 H188722 5.017 0.478 9.698 0.0602 0.0650 0.1553 10716TIP3 H288723 5.053 0.439 9.840 -0.2884 0.1960 0.2821 10717TIP3 OH288724 9.554 3.761 13.441 -0.2941 0.7520 -0.4639 10717TIP3 H188725 9.609 3.751 13.519 -0.4760 1.6115 -0.2204 10717TIP3 H288726 9.575 3.685 13.388 1.7009 1.4273 -0.7164 10718TIP3 OH288727 3.702 10.214 11.549 -0.0867 0.2627 -0.2094 10718TIP3 H188728 3.777 10.232 11.493 -0.7690 -0.0915 -1.2583 10718TIP3 H288729 3.740 10.190 11.634 1.0083 -0.7622 -0.9662 10719TIP3 OH288730 2.365 6.874 2.977 0.1275 0.0473 0.3442 10719TIP3 H188731 2.400 6.921 2.902 -1.0856 1.4421 0.6231 10719TIP3 H288732 2.442 6.832 3.016 0.7093 -1.1709 -1.9417 10720TIP3 OH288733 11.372 3.602 1.027 -0.0751 0.5111 -0.3754 10720TIP3 H188734 11.311 3.535 0.996 1.8059 -1.9666 0.8632 10720TIP3 H288735 11.337 3.629 1.112 -0.2335 0.2313 -0.3506 10721TIP3 OH288736 8.853 0.369 3.937 0.3059 0.3091 -0.3796 10721TIP3 H188737 8.793 0.333 3.872 1.3256 -0.0900 -1.1056 10721TIP3 H288738 8.803 0.441 3.977 -1.1333 -0.8378 -0.0474 10722TIP3 OH288739 2.567 6.204 9.921 0.2664 -0.5448 -0.1306 10722TIP3 H188740 2.475 6.180 9.918 0.6653 -2.3107 0.6167 10722TIP3 H288741 2.567 6.300 9.920 -1.3530 -0.2730 -5.4837 10723TIP3 OH288742 2.764 0.695 12.531 -0.5085 0.3798 0.1443 10723TIP3 H188743 2.700 0.763 12.509 -0.5257 0.6384 0.9756 10723TIP3 H288744 2.778 0.704 12.625 0.5901 0.1877 0.0152 10724TIP3 OH288745 0.364 9.424 11.593 0.4125 0.5619 -0.1239 10724TIP3 H188746 0.411 9.397 11.672 1.2614 -1.6329 -1.3053 10724TIP3 H288747 0.276 9.388 11.604 0.9938 -1.1993 -0.8296 10725TIP3 OH288748 8.893 2.106 0.159 -0.1069 -0.3816 -0.1517 10725TIP3 H188749 8.949 2.034 0.130 -0.1634 -0.1356 -0.9187 10725TIP3 H288750 8.952 2.180 0.169 0.0104 -0.6266 1.0132 10726TIP3 OH288751 7.908 0.419 12.652 -0.0417 0.3489 -0.3778 10726TIP3 H188752 7.992 0.374 12.640 -0.3479 -0.3053 -0.1203 10726TIP3 H288753 7.888 0.457 12.567 1.4927 2.2621 0.0489 10727TIP3 OH288754 1.659 1.167 11.170 -0.7739 -0.1247 -0.2896 10727TIP3 H188755 1.581 1.138 11.122 -0.6128 0.8984 -1.2029 10727TIP3 H288756 1.662 1.110 11.247 -1.8079 -0.8990 -0.7964 10728TIP3 OH288757 8.690 6.873 12.414 -0.2627 0.5735 -0.2576 10728TIP3 H188758 8.683 6.888 12.320 -2.5601 0.4856 -0.1563 10728TIP3 H288759 8.620 6.811 12.434 -0.0183 0.8176 1.5690 10729TIP3 OH288760 3.050 6.237 0.163 0.3532 0.1805 -0.4244 10729TIP3 H188761 2.975 6.292 0.183 0.3703 0.7452 -1.7841 10729TIP3 H288762 3.040 6.161 0.220 -1.1272 0.3530 -0.4107 10730TIP3 OH288763 4.253 10.028 10.536 -0.4128 -0.4305 -0.2271 10730TIP3 H188764 4.167 9.994 10.563 -0.0006 -0.7010 0.7843 10730TIP3 H288765 4.283 10.080 10.610 0.7725 -1.2110 -0.1339 10731TIP3 OH288766 8.339 3.639 12.877 -0.2408 0.2206 0.1064 10731TIP3 H188767 8.353 3.571 12.944 0.2707 -0.2481 -0.4647 10731TIP3 H288768 8.268 3.692 12.912 -0.1266 -0.1414 0.9310 10732TIP3 OH288769 8.845 4.968 2.505 0.0053 0.8624 0.4145 10732TIP3 H188770 8.830 5.022 2.427 1.3839 1.7861 0.7605 10732TIP3 H288771 8.776 4.994 2.566 0.0433 1.5062 0.1922 10733TIP3 OH288772 8.855 7.976 12.927 -0.5971 -0.6005 -0.4819 10733TIP3 H188773 8.815 8.012 12.848 0.2166 -0.0858 -0.6758 10733TIP3 H288774 8.949 7.992 12.915 -0.4612 -0.5350 0.5766 10734TIP3 OH288775 10.320 5.835 0.565 -0.1139 -0.3531 0.3362 10734TIP3 H188776 10.309 5.930 0.555 0.4058 -0.0875 1.9908 10734TIP3 H288777 10.231 5.800 0.556 -0.6030 0.5042 1.5508 10735TIP3 OH288778 3.673 1.228 9.187 0.2053 -0.0761 0.1025 10735TIP3 H188779 3.735 1.234 9.114 -1.2609 0.1569 -1.1786 10735TIP3 H288780 3.596 1.277 9.157 -0.6410 -0.4180 1.6100 10736TIP3 OH288781 2.720 9.893 2.265 0.0140 -0.3245 0.0316 10736TIP3 H188782 2.730 9.853 2.178 -0.3065 0.7399 -0.5096 10736TIP3 H288783 2.701 9.819 2.323 -0.3112 -0.9907 -0.8957 10737TIP3 OH288784 2.605 7.900 2.111 -0.2641 -0.6341 0.0519 10737TIP3 H188785 2.669 7.892 2.040 1.6138 -1.7984 1.7650 10737TIP3 H288786 2.600 7.994 2.127 -1.0594 -0.3054 -1.8477 10738TIP3 OH288787 9.238 4.098 9.419 -0.6846 0.1169 -0.0673 10738TIP3 H188788 9.154 4.141 9.435 -1.2376 -0.1709 -1.9325 10738TIP3 H288789 9.217 4.005 9.416 0.0340 -0.1015 1.2381 10739TIP3 OH288790 6.634 9.662 4.597 0.1466 -0.8645 0.1122 10739TIP3 H188791 6.630 9.682 4.691 -0.1899 -0.6628 0.0561 10739TIP3 H288792 6.639 9.567 4.593 0.8496 -0.8451 0.3535 10740TIP3 OH288793 4.453 10.707 13.114 0.2717 -0.0421 0.3795 10740TIP3 H188794 4.372 10.746 13.148 0.6543 0.5501 0.6114 10740TIP3 H288795 4.453 10.730 13.021 -0.1790 -0.6567 0.2149 10741TIP3 OH288796 4.335 7.440 0.328 -0.5174 -0.2202 -0.1485 10741TIP3 H188797 4.348 7.350 0.357 0.3816 -0.0156 0.1323 10741TIP3 H288798 4.336 7.492 0.409 -0.6441 0.0759 -0.3343 10742TIP3 OH288799 1.673 6.140 12.880 0.0036 0.9575 -0.5936 10742TIP3 H188800 1.726 6.099 12.948 -2.2560 -0.8640 0.2285 10742TIP3 H288801 1.649 6.068 12.822 0.6210 2.2200 -2.4911 10743TIP3 OH288802 6.611 1.508 0.355 -0.4946 -0.0257 0.2219 10743TIP3 H188803 6.675 1.543 0.417 -1.3979 0.9564 0.6381 10743TIP3 H288804 6.656 1.510 0.271 0.2420 0.0448 0.6059 10744TIP3 OH288805 1.542 9.715 0.659 0.5399 0.0207 0.4876 10744TIP3 H188806 1.536 9.718 0.754 -0.4759 1.9989 0.4017 10744TIP3 H288807 1.629 9.750 0.640 0.4153 0.4154 0.6501 10745TIP3 OH288808 7.495 3.795 12.507 0.6529 -0.2222 0.1601 10745TIP3 H188809 7.462 3.767 12.422 0.3763 -1.7816 0.7672 10745TIP3 H288810 7.445 3.745 12.571 1.4098 0.3426 1.2254 10746TIP3 OH288811 11.033 5.817 4.127 -0.6424 -0.1285 -0.0512 10746TIP3 H188812 11.121 5.819 4.165 -1.1417 3.4305 1.2657 10746TIP3 H288813 11.036 5.880 4.055 -1.4586 -2.1204 -1.9680 10747TIP3 OH288814 8.990 3.537 0.336 -0.3163 0.1942 -0.0699 10747TIP3 H188815 8.927 3.477 0.296 -0.2184 0.6589 -0.9409 10747TIP3 H288816 9.034 3.578 0.262 2.0858 -1.1946 0.4755 10748TIP3 OH288817 5.337 1.542 13.423 0.1251 0.0058 0.3428 10748TIP3 H188818 5.322 1.615 13.363 -0.7889 -0.1123 0.4034 10748TIP3 H288819 5.252 1.528 13.465 0.0110 -1.7002 -0.3493 10749TIP3 OH288820 4.446 11.251 8.674 0.0837 -0.3773 0.2738 10749TIP3 H188821 4.540 11.254 8.661 0.3019 -0.8482 1.5700 10749TIP3 H288822 4.414 11.191 8.607 0.4224 1.2272 -1.4107 10750TIP3 OH288823 8.456 1.198 1.799 0.1240 0.1043 0.7548 10750TIP3 H188824 8.487 1.230 1.884 -0.2974 0.6522 0.7030 10750TIP3 H288825 8.527 1.219 1.738 0.6033 -0.6520 1.0347 10751TIP3 OH288826 7.402 7.920 12.663 -0.3847 -0.1364 0.4372 10751TIP3 H188827 7.489 7.892 12.632 -0.5053 -1.1393 0.9591 10751TIP3 H288828 7.369 7.977 12.593 0.3276 -0.4504 -0.1717 10752TIP3 OH288829 10.050 5.579 3.075 -0.0245 -0.4986 -0.0812 10752TIP3 H188830 9.997 5.569 2.996 -1.9426 0.3054 1.0347 10752TIP3 H288831 10.005 5.528 3.141 1.0911 -0.4767 0.7192 10753TIP3 OH288832 10.724 4.492 11.421 -0.2344 0.5764 -0.4480 10753TIP3 H188833 10.715 4.572 11.473 -0.6425 0.3300 -0.1409 10753TIP3 H288834 10.634 4.467 11.400 -0.0762 0.6605 -1.2535 10754TIP3 OH288835 1.869 7.300 12.435 0.1198 0.5920 -0.2411 10754TIP3 H188836 1.914 7.223 12.399 -0.1262 0.6667 -0.7269 10754TIP3 H288837 1.936 7.347 12.484 -0.2291 -1.1090 2.0093 10755TIP3 OH288838 8.124 2.409 11.227 -0.3834 -0.0665 0.1935 10755TIP3 H188839 8.064 2.481 11.246 -0.2674 0.7324 -2.1959 10755TIP3 H288840 8.066 2.334 11.211 -0.5070 -0.5712 2.6131 10756TIP3 OH288841 7.925 4.409 0.581 0.2539 -0.1962 0.0128 10756TIP3 H188842 7.931 4.369 0.494 -2.1590 1.3666 -0.9665 10756TIP3 H288843 7.862 4.354 0.629 0.9786 -0.5917 0.5411 10757TIP3 OH288844 10.983 5.362 2.499 0.1439 0.1533 -0.4610 10757TIP3 H188845 11.027 5.300 2.441 0.0439 -0.8040 0.4535 10757TIP3 H288846 10.929 5.307 2.556 -0.5233 1.1443 -0.1116 10758TIP3 OH288847 7.928 0.915 11.069 0.1661 0.4552 -0.0841 10758TIP3 H188848 7.981 0.958 11.002 1.9476 1.5102 1.8915 10758TIP3 H288849 7.891 0.986 11.120 -1.6730 -0.3215 -0.2505 10759TIP3 OH288850 1.606 1.217 8.852 -0.3998 -0.7122 0.1104 10759TIP3 H188851 1.694 1.216 8.813 -1.0351 0.8106 -1.4884 10759TIP3 H288852 1.551 1.170 8.789 -0.6505 -2.3614 1.4768 10760TIP3 OH288853 9.427 1.610 3.396 -0.1179 -0.3988 0.0858 10760TIP3 H188854 9.468 1.640 3.315 0.9756 -1.0372 0.3734 10760TIP3 H288855 9.403 1.520 3.380 -2.0890 0.1621 -0.2984 10761TIP3 OH288856 10.141 3.029 9.626 0.3939 0.1454 0.4989 10761TIP3 H188857 10.067 3.086 9.645 0.7775 0.9424 -0.2953 10761TIP3 H288858 10.140 3.020 9.531 -0.0517 -1.7452 0.6505 10762TIP3 OH288859 1.927 10.230 8.771 0.0529 0.2430 0.6171 10762TIP3 H188860 2.016 10.194 8.775 -0.4495 -0.9738 1.8741 10762TIP3 H288861 1.877 10.164 8.723 0.1033 1.6387 -1.4665 10763TIP3 OH288862 7.512 10.830 2.353 -0.3583 0.0934 -0.6209 10763TIP3 H188863 7.520 10.738 2.325 0.8616 0.1307 -0.4522 10763TIP3 H288864 7.524 10.827 2.448 0.2838 0.4818 -0.6830 10764TIP3 OH288865 9.801 6.214 10.068 -0.4749 -0.0262 0.1257 10764TIP3 H188866 9.803 6.201 9.974 1.3496 2.2256 -0.2559 10764TIP3 H288867 9.885 6.257 10.088 -1.6425 1.3897 2.4414 10765TIP3 OH288868 2.536 10.126 9.035 0.3464 0.0387 -0.7166 10765TIP3 H188869 2.619 10.079 9.031 -0.2888 -1.1566 -0.4053 10765TIP3 H288870 2.526 10.165 8.948 -0.0498 -2.1219 -1.6936 10766TIP3 OH288871 6.490 3.831 12.592 -0.4012 -0.3741 -0.2973 10766TIP3 H188872 6.428 3.763 12.620 -0.2752 -0.1666 0.5129 10766TIP3 H288873 6.467 3.848 12.500 0.6210 -2.6675 -1.0555 10767TIP3 OH288874 1.874 9.339 13.627 -1.1574 0.3909 0.4297 10767TIP3 H188875 1.934 9.378 13.564 -1.4838 0.8371 0.3903 10767TIP3 H288876 1.814 9.286 13.575 -0.6675 -0.2308 0.4912 10768TIP3 OH288877 10.200 4.319 11.752 -0.0175 0.4129 -0.6071 10768TIP3 H188878 10.177 4.231 11.781 -0.0896 -0.3455 -2.7979 10768TIP3 H288879 10.237 4.361 11.830 -1.0415 -1.1384 0.7903 10769TIP3 OH288880 10.224 2.318 12.437 0.4564 -0.5230 -0.2224 10769TIP3 H188881 10.267 2.333 12.520 -0.8370 1.1550 0.1953 10769TIP3 H288882 10.294 2.317 12.372 1.2614 0.4730 0.6222 10770TIP3 OH288883 7.657 11.198 2.591 0.6848 0.1413 -0.0468 10770TIP3 H188884 7.641 11.167 2.502 -0.0860 0.9877 -0.2112 10770TIP3 H288885 7.742 11.160 2.614 0.9780 0.0567 -1.2031 10771TIP3 OH288886 0.548 4.181 12.799 -0.9896 -0.0477 0.3255 10771TIP3 H188887 0.481 4.246 12.779 -1.3805 -0.0029 1.6869 10771TIP3 H288888 0.553 4.180 12.895 1.9778 1.0116 0.2988 10772TIP3 OH288889 5.422 1.643 10.260 -0.2226 -0.1691 0.1933 10772TIP3 H188890 5.338 1.685 10.242 -0.2469 -0.5686 -0.6876 10772TIP3 H288891 5.407 1.590 10.338 -0.3419 1.0069 0.9989 10773TIP3 OH288892 9.360 9.634 10.026 0.3805 -0.5929 0.2270 10773TIP3 H188893 9.389 9.552 10.064 -1.1943 -1.1571 0.2672 10773TIP3 H288894 9.267 9.622 10.009 0.2852 0.8986 -0.5201 10774TIP3 OH288895 1.699 5.991 1.795 -0.0827 0.3266 -0.1429 10774TIP3 H188896 1.779 6.028 1.756 -0.1337 -0.4456 -0.9960 10774TIP3 H288897 1.708 5.897 1.782 -0.2732 0.0665 1.4153 10775TIP3 OH288898 6.535 6.633 10.983 -0.2195 0.0929 -0.5614 10775TIP3 H188899 6.444 6.615 10.962 -1.0653 1.2543 1.7381 10775TIP3 H288900 6.556 6.573 11.054 0.3505 0.7850 -0.1277 10776TIP3 OH288901 11.365 9.385 11.848 0.2557 0.0562 0.2798 10776TIP3 H188902 11.402 9.319 11.790 0.9171 1.8481 -1.4461 10776TIP3 H288903 11.334 9.454 11.789 -1.9195 0.5786 1.9159 10777TIP3 OH288904 1.554 3.793 3.823 -0.2733 -0.1763 0.3668 10777TIP3 H188905 1.595 3.837 3.748 1.0434 -0.5417 0.8441 10777TIP3 H288906 1.497 3.859 3.861 -0.1302 0.3561 -0.3202 10778TIP3 OH288907 0.463 7.224 11.379 -0.4712 0.0509 0.2757 10778TIP3 H188908 0.389 7.277 11.348 -0.1580 -0.6849 -1.8765 10778TIP3 H288909 0.535 7.286 11.385 -0.5603 0.2351 -0.4422 10779TIP3 OH288910 5.383 8.304 2.134 0.0927 0.1676 0.4338 10779TIP3 H188911 5.311 8.240 2.140 0.2569 -0.0917 -0.3511 10779TIP3 H288912 5.462 8.250 2.131 0.3048 0.4476 0.9040 10780TIP3 OH288913 11.330 3.275 12.684 -0.2024 0.1097 -0.0535 10780TIP3 H188914 11.341 3.277 12.779 -2.5174 2.3707 0.2653 10780TIP3 H288915 11.249 3.226 12.670 -1.2693 1.9587 -0.6222 10781TIP3 OH288916 6.079 0.234 12.145 -0.5271 0.5197 -0.5075 10781TIP3 H188917 6.144 0.273 12.203 -0.6792 -0.5172 0.3831 10781TIP3 H288918 6.027 0.176 12.202 -0.4536 -0.8012 -1.7331 10782TIP3 OH288919 11.378 7.712 13.127 -0.1514 0.4359 -0.8208 10782TIP3 H188920 11.391 7.787 13.186 -0.0618 -0.1686 -0.0550 10782TIP3 H288921 11.462 7.700 13.084 0.0695 0.2769 -0.3473 10783TIP3 OH288922 3.819 10.152 12.445 0.0418 -0.1450 -0.4008 10783TIP3 H188923 3.900 10.106 12.466 0.7464 0.6628 -1.2458 10783TIP3 H288924 3.777 10.167 12.530 0.0476 -1.8341 -0.0724 10784TIP3 OH288925 2.046 4.187 13.170 -0.0586 -0.0877 -0.1920 10784TIP3 H188926 1.986 4.215 13.101 -0.2993 -0.8509 -0.2986 10784TIP3 H288927 2.127 4.164 13.123 -0.3052 -0.8500 -0.2594 10785TIP3 OH288928 7.751 0.915 9.113 -0.1132 0.7496 0.2924 10785TIP3 H188929 7.779 1.002 9.086 1.0851 -0.2215 -1.9212 10785TIP3 H288930 7.656 0.919 9.113 -0.1104 1.6072 -1.5029 10786TIP3 OH288931 11.351 2.317 1.501 0.0104 0.2701 -0.5121 10786TIP3 H188932 11.444 2.338 1.507 0.1221 -0.5304 1.0689 10786TIP3 H288933 11.316 2.339 1.587 -1.3729 0.9898 -1.2321 10787TIP3 OH288934 2.454 5.062 1.036 -0.1959 -0.0809 -0.2155 10787TIP3 H188935 2.514 4.996 1.070 -1.7647 -1.5902 -0.2357 10787TIP3 H288936 2.367 5.021 1.042 -1.2137 1.9268 -0.3797 10788TIP3 OH288937 5.327 11.278 12.020 0.0448 0.2049 -0.5063 10788TIP3 H188938 5.250 11.269 11.964 -1.1820 -0.7649 1.2641 10788TIP3 H288939 5.359 11.367 12.002 -1.8509 0.8758 -0.8307 10789TIP3 OH288940 6.033 2.881 2.998 -0.1171 0.0347 0.5489 10789TIP3 H188941 6.033 2.911 2.907 0.7588 -1.7029 -0.0660 10789TIP3 H288942 6.106 2.927 3.039 -0.8934 1.3018 0.5893 10790TIP3 OH288943 6.914 1.769 12.606 0.9124 -0.1165 0.1118 10790TIP3 H188944 7.002 1.760 12.644 0.4350 -1.5798 0.9282 10790TIP3 H288945 6.856 1.726 12.669 -0.4251 0.8919 -0.3824 10791TIP3 OH288946 2.381 8.308 10.617 0.0609 0.3849 -0.1266 10791TIP3 H188947 2.320 8.267 10.556 -1.1623 2.0298 -0.0696 10791TIP3 H288948 2.449 8.345 10.561 1.2449 -1.6855 -0.1751 10792TIP3 OH288949 5.114 2.507 10.507 -0.0521 -0.0449 0.0740 10792TIP3 H188950 5.026 2.483 10.536 -0.7218 1.3583 -0.6425 10792TIP3 H288951 5.115 2.603 10.512 0.9337 0.0433 -1.2998 10793TIP3 OH288952 2.844 8.455 12.388 0.0202 -0.0447 -0.0702 10793TIP3 H188953 2.783 8.479 12.319 -0.3476 2.2554 0.9437 10793TIP3 H288954 2.793 8.462 12.469 1.0786 -0.1103 0.6354 10794TIP3 OH288955 4.001 4.803 10.935 0.7169 0.0962 -0.1509 10794TIP3 H188956 3.926 4.804 10.994 1.3615 -1.1430 0.7484 10794TIP3 H288957 3.965 4.778 10.850 0.0029 0.3819 0.0573 10795TIP3 OH288958 5.668 0.579 8.594 -0.1738 -0.0974 -0.1018 10795TIP3 H188959 5.732 0.551 8.528 -0.3786 -2.0130 0.4478 10795TIP3 H288960 5.703 0.661 8.629 0.2872 0.6129 -2.0784 10796TIP3 OH288961 10.532 1.546 2.768 0.6614 0.1509 -0.3841 10796TIP3 H188962 10.454 1.512 2.813 0.0533 0.2787 -1.3122 10796TIP3 H288963 10.587 1.580 2.838 -0.4680 0.7496 0.2415 10797TIP3 OH288964 2.762 4.207 9.225 -0.0771 -0.2433 -0.8208 10797TIP3 H188965 2.682 4.253 9.253 -0.6916 -0.1596 -2.5874 10797TIP3 H288966 2.833 4.256 9.265 -0.8473 0.6676 -0.5290 10798TIP3 OH288967 1.510 6.454 11.798 0.3645 -0.9921 -0.2026 10798TIP3 H188968 1.459 6.400 11.738 -0.5967 0.1968 -0.4831 10798TIP3 H288969 1.565 6.392 11.846 -0.3521 -2.1556 -0.8636 10799TIP3 OH288970 1.676 0.106 9.318 -0.4685 -0.1325 -0.3050 10799TIP3 H188971 1.681 0.042 9.388 1.5695 -1.4832 -1.5646 10799TIP3 H288972 1.693 0.190 9.362 -1.6590 -0.5985 1.1328 10800TIP3 OH288973 3.010 7.925 2.482 -0.1191 0.7027 0.3165 10800TIP3 H188974 2.946 7.914 2.553 -0.8305 -0.6672 -0.4839 10800TIP3 H288975 2.979 8.002 2.434 -0.8094 0.4427 0.3258 10801TIP3 OH288976 7.004 7.787 11.545 -0.2373 -0.2101 0.3701 10801TIP3 H188977 7.088 7.758 11.582 -0.4850 -1.6522 -0.1374 10801TIP3 H288978 6.968 7.847 11.611 1.1483 0.3881 0.6273 10802TIP3 OH288979 11.166 3.211 10.953 -0.0168 -0.5511 0.1017 10802TIP3 H188980 11.145 3.244 11.040 0.1923 -0.9824 0.3179 10802TIP3 H288981 11.223 3.278 10.915 1.1109 -1.0407 0.8557 10803TIP3 OH288982 10.143 5.012 12.810 0.2043 0.8741 -0.1946 10803TIP3 H188983 10.141 5.020 12.905 0.3753 0.4239 -0.1537 10803TIP3 H288984 10.235 5.007 12.787 0.3460 3.7117 -0.6291 10804TIP3 OH288985 6.703 1.531 2.511 -0.3427 0.0560 -0.3488 10804TIP3 H188986 6.745 1.445 2.508 -0.7826 -0.2647 1.3502 10804TIP3 H288987 6.758 1.581 2.572 -0.5183 0.7271 -0.7433 10805TIP3 OH288988 2.325 1.381 9.559 0.1517 1.0811 -0.1481 10805TIP3 H188989 2.420 1.379 9.575 0.1758 -1.5561 -0.2357 10805TIP3 H288990 2.317 1.370 9.464 -0.2363 -0.1100 0.0081 10806TIP3 OH288991 6.877 4.297 13.553 0.7864 0.5001 0.4843 10806TIP3 H188992 6.937 4.304 13.479 -0.6697 -0.7146 -0.8798 10806TIP3 H288993 6.930 4.259 13.623 2.0820 1.2814 -0.0408 10807TIP3 OH288994 2.669 2.838 1.695 0.3543 -0.3450 0.1160 10807TIP3 H188995 2.615 2.917 1.692 -0.3041 -0.7059 1.6515 10807TIP3 H288996 2.629 2.778 1.632 1.4874 0.8792 -1.8669 10808TIP3 OH288997 6.110 4.290 9.703 0.0598 0.1287 -0.1880 10808TIP3 H188998 6.202 4.264 9.694 -0.2315 -0.4070 -2.0654 10808TIP3 H288999 6.101 4.312 9.795 1.5078 -2.0647 0.5817 10809TIP3 OH289000 4.906 9.855 1.044 0.5192 -0.0166 -0.7491 10809TIP3 H189001 4.933 9.764 1.031 1.2925 0.1776 -0.5599 10809TIP3 H289002 4.812 9.850 1.058 0.7872 -0.9892 1.0852 10810TIP3 OH289003 1.809 3.032 10.354 0.1377 -0.1067 -0.6895 10810TIP3 H189004 1.728 3.060 10.311 0.1099 0.5910 -0.1936 10810TIP3 H289005 1.872 3.024 10.283 -0.3930 -0.7931 -1.1021 10811TIP3 OH289006 5.738 9.971 11.738 -0.2527 0.0691 -0.3271 10811TIP3 H189007 5.750 9.958 11.644 0.5869 1.7587 -0.4937 10811TIP3 H289008 5.826 9.991 11.770 -0.2028 -2.1977 1.1499 10812TIP3 OH289009 6.084 4.258 9.112 -0.2970 -0.1168 0.2723 10812TIP3 H189010 6.118 4.318 9.046 -0.2467 -1.0993 -0.6133 10812TIP3 H289011 6.046 4.186 9.063 -1.3730 -0.2911 1.2944 10813TIP3 OH289012 6.317 3.467 1.160 -0.3595 -0.4106 0.2290 10813TIP3 H189013 6.229 3.482 1.195 -0.7429 -0.5452 -0.6480 10813TIP3 H289014 6.372 3.458 1.238 -0.8002 1.4292 0.8144 10814TIP3 OH289015 7.797 1.928 11.713 -0.4718 -1.0359 -0.3421 10814TIP3 H189016 7.851 1.968 11.644 -0.8928 -1.2293 -0.7961 10814TIP3 H289017 7.712 1.973 11.705 -0.3439 -0.6317 0.4558 10815TIP3 OH289018 11.336 1.967 1.747 -0.5293 -0.0223 0.2571 10815TIP3 H189019 11.315 1.877 1.721 2.4394 -0.5005 -0.8017 10815TIP3 H289020 11.381 2.004 1.671 0.3631 1.5798 1.5065 10816TIP3 OH289021 10.553 7.392 12.468 -0.0858 -0.2918 -0.6014 10816TIP3 H189022 10.629 7.441 12.499 1.1095 -1.2690 -1.9073 10816TIP3 H289023 10.573 7.370 12.377 -1.0847 -2.1697 -0.4224 10817TIP3 OH289024 1.454 7.616 11.426 0.6602 -0.7436 -0.0689 10817TIP3 H189025 1.358 7.610 11.421 0.7178 -0.3964 -2.4980 10817TIP3 H289026 1.470 7.669 11.505 -1.1289 -0.7978 0.3825 10818TIP3 OH289027 2.682 4.375 1.414 0.7003 -0.6246 -0.0947 10818TIP3 H189028 2.774 4.388 1.390 0.4095 0.8815 -0.5008 10818TIP3 H289029 2.684 4.315 1.488 1.9393 -1.4723 -0.7906 10819TIP3 OH289030 0.071 0.521 9.220 0.1667 0.1618 -0.8127 10819TIP3 H189031 -0.005 0.579 9.220 1.1169 1.4782 -0.0730 10819TIP3 H289032 0.108 0.532 9.308 0.4510 -1.4926 -0.7032 10820TIP3 OH289033 2.245 4.881 3.796 -0.7104 0.2467 -0.6001 10820TIP3 H189034 2.168 4.900 3.851 -0.0783 1.3774 -0.0709 10820TIP3 H289035 2.210 4.834 3.721 -2.0709 1.5361 -0.8177 10821TIP3 OH289036 1.184 5.737 1.573 0.7222 -0.5421 0.3442 10821TIP3 H189037 1.161 5.799 1.503 -0.2057 -2.3574 -1.0653 10821TIP3 H289038 1.200 5.791 1.649 -2.6289 1.3355 -0.1123 10822TIP3 OH289039 11.113 10.592 11.141 -0.0491 0.5822 0.3138 10822TIP3 H189040 11.045 10.530 11.112 -0.5175 1.5972 -0.8660 10822TIP3 H289041 11.193 10.540 11.144 -0.6095 -0.3095 0.3224 10823TIP3 OH289042 6.177 11.538 10.745 -0.1525 -0.1543 0.0234 10823TIP3 H189043 6.158 11.627 10.774 -3.6894 -0.8618 0.3456 10823TIP3 H289044 6.226 11.549 10.664 0.3434 2.0393 0.5575 10824TIP3 OH289045 6.679 0.126 3.002 -0.0618 -0.3541 -0.0525 10824TIP3 H189046 6.719 0.100 2.919 1.3135 -0.7638 0.7001 10824TIP3 H289047 6.740 0.095 3.069 -1.5468 -0.7790 1.1609 10825TIP3 OH289048 8.542 0.872 12.792 -0.1728 -0.2139 0.1451 10825TIP3 H189049 8.561 0.966 12.794 -0.1201 -0.1482 -1.5519 10825TIP3 H289050 8.623 0.832 12.759 -0.5165 -0.7315 -0.0906 10826TIP3 OH289051 4.598 8.878 10.677 -0.1526 -0.4709 -0.2600 10826TIP3 H189052 4.551 8.840 10.604 0.1338 1.4381 -1.5214 10826TIP3 H289053 4.530 8.910 10.736 -0.3832 -1.5441 0.0731 10827TIP3 OH289054 1.042 6.415 0.285 -0.1548 0.1477 -0.3159 10827TIP3 H189055 0.952 6.439 0.307 0.3561 0.9971 0.9214 10827TIP3 H289056 1.096 6.481 0.328 1.0843 -0.5915 -0.6960 10828TIP3 OH289057 8.957 0.329 11.510 -0.1337 -0.3369 0.0847 10828TIP3 H189058 8.861 0.330 11.511 -0.1834 2.2090 -0.0794 10828TIP3 H289059 8.982 0.419 11.534 2.2453 -1.2145 1.2201 10829TIP3 OH289060 2.427 7.964 1.325 -0.4461 -0.1957 -0.0558 10829TIP3 H189061 2.511 7.991 1.361 -0.6607 0.4261 -0.0196 10829TIP3 H289062 2.429 7.993 1.234 -1.4616 1.7619 0.4898 10830TIP3 OH289063 9.998 1.056 10.225 0.2427 -0.3460 0.6890 10830TIP3 H189064 10.077 1.100 10.254 -0.1354 -0.0473 1.2884 10830TIP3 H289065 9.964 1.012 10.303 -1.9732 2.2452 1.3377 10831TIP3 OH289066 8.822 7.181 2.494 0.2557 -0.3718 0.1378 10831TIP3 H189067 8.839 7.124 2.569 -0.8088 0.6573 1.1938 10831TIP3 H289068 8.842 7.126 2.418 0.5933 -1.6991 1.1425 10832TIP3 OH289069 0.754 8.344 11.555 0.2737 -0.0401 -0.1850 10832TIP3 H189070 0.784 8.264 11.598 0.6375 0.1273 -0.1289 10832TIP3 H289071 0.761 8.325 11.461 -0.9422 -0.5690 -0.1991 10833TIP3 OH289072 8.467 3.852 9.087 -0.0287 -0.2529 -0.4289 10833TIP3 H189073 8.455 3.872 9.180 0.0917 -1.7079 -0.0689 10833TIP3 H289074 8.402 3.784 9.068 0.8367 -0.9395 -1.0497 10834TIP3 OH289075 2.593 2.600 12.823 -0.0101 0.5894 -0.8788 10834TIP3 H189076 2.598 2.598 12.918 3.3940 -1.1665 -0.9679 10834TIP3 H289077 2.574 2.692 12.802 -2.1358 0.7799 1.4104 10835TIP3 OH289078 9.384 5.900 1.128 -0.3867 0.3759 -0.1404 10835TIP3 H189079 9.297 5.933 1.150 -1.2452 -1.3562 -0.7022 10835TIP3 H289080 9.431 5.896 1.211 -0.5246 2.1404 0.0491 10836TIP3 OH289081 4.679 9.257 11.285 -0.0232 -0.3908 -0.1109 10836TIP3 H189082 4.604 9.282 11.231 0.7703 -0.8940 -1.4981 10836TIP3 H289083 4.755 9.283 11.233 0.7900 0.5692 1.4829 10837TIP3 OH289084 7.581 3.560 0.356 0.3129 0.3215 0.0812 10837TIP3 H189085 7.611 3.527 0.440 -0.3385 0.3606 0.3380 10837TIP3 H289086 7.532 3.640 0.378 0.1528 0.3418 -0.3307 10838TIP3 OH289087 8.782 2.564 13.086 -0.1477 -0.2200 -0.4054 10838TIP3 H189088 8.844 2.633 13.108 0.3770 -0.3913 -1.3169 10838TIP3 H289089 8.774 2.568 12.991 0.0088 -1.5101 -0.4960 10839TIP3 OH289090 9.513 7.972 13.137 0.5588 -0.0493 0.5165 10839TIP3 H189091 9.608 7.970 13.131 0.6311 -0.7116 1.5468 10839TIP3 H289092 9.483 7.975 13.046 1.5598 1.4532 0.1930 10840TIP3 OH289093 9.931 0.278 9.838 0.7269 0.0276 -0.9887 10840TIP3 H189094 9.961 0.201 9.790 -0.5234 -0.8841 -0.3582 10840TIP3 H289095 9.970 0.269 9.925 0.2782 -0.1098 -0.7959 10841TIP3 OH289096 0.871 3.804 9.973 -0.3855 0.2030 0.3910 10841TIP3 H189097 0.907 3.886 9.938 1.1001 -0.1098 1.1379 10841TIP3 H289098 0.900 3.737 9.912 -0.9607 0.1184 0.2018 10842TIP3 OH289099 5.379 1.258 3.366 -0.4673 -0.3141 -0.2660 10842TIP3 H189100 5.424 1.202 3.430 -0.9318 0.7157 1.0151 10842TIP3 H289101 5.315 1.200 3.325 -0.6614 -0.8444 0.7449 10843TIP3 OH289102 6.906 9.469 12.441 0.3778 0.0573 0.4409 10843TIP3 H189103 6.843 9.541 12.449 -0.3682 -0.3391 -1.3578 10843TIP3 H289104 6.868 9.411 12.375 2.1910 -0.6895 -0.0044 10844TIP3 OH289105 1.011 9.778 12.159 0.1300 0.0778 0.1338 10844TIP3 H189106 0.983 9.868 12.177 1.0526 0.1667 1.2406 10844TIP3 H289107 0.964 9.753 12.080 -1.4245 0.9489 0.7505 10845TIP3 OH289108 9.086 5.063 2.587 -0.0610 -0.2168 0.4777 10845TIP3 H189109 9.001 5.042 2.548 -0.4355 3.1256 -0.8088 10845TIP3 H289110 9.150 5.029 2.524 -0.6306 2.1191 -1.5284 10846TIP3 OH289111 5.547 1.214 0.580 -0.3882 -0.3849 -0.7807 10846TIP3 H189112 5.618 1.277 0.592 -0.8198 -0.0331 0.0072 10846TIP3 H289113 5.585 1.130 0.609 -0.1649 -0.2781 -0.7603 10847TIP3 OH289114 3.151 4.914 12.710 -0.0327 0.2994 -0.3209 10847TIP3 H189115 3.056 4.911 12.711 -0.2914 2.7409 3.4378 10847TIP3 H289116 3.173 4.956 12.627 -2.1838 -0.3759 -1.3015 10848TIP3 OH289117 7.957 8.824 9.875 -0.0576 -0.5559 0.0070 10848TIP3 H189118 7.873 8.812 9.830 -0.6070 -2.9178 1.4973 10848TIP3 H289119 7.999 8.738 9.871 2.3162 0.5498 -0.6324 10849TIP3 OH289120 0.250 8.273 11.275 0.0311 0.6928 0.4994 10849TIP3 H189121 0.268 8.332 11.202 -1.2047 0.0559 -0.3541 10849TIP3 H289122 0.335 8.235 11.297 0.2544 -0.1531 -1.5636 10850TIP3 OH289123 5.535 7.109 0.287 0.2724 0.0562 0.0705 10850TIP3 H189124 5.558 7.168 0.358 3.4499 -2.0075 0.9735 10850TIP3 H289125 5.474 7.046 0.326 -1.7628 1.6120 -0.4390 10851TIP3 OH289126 1.065 4.752 12.732 -0.1820 0.2135 -0.6019 10851TIP3 H189127 1.061 4.663 12.767 -1.7434 0.4150 -0.1946 10851TIP3 H289128 1.154 4.781 12.752 -0.1760 -0.6470 0.7788 10852TIP3 OH289129 2.056 10.634 9.287 0.2103 0.1127 -0.2168 10852TIP3 H189130 2.043 10.639 9.382 2.1881 0.6011 0.0859 10852TIP3 H289131 2.074 10.725 9.261 -0.6144 0.0267 -1.1173 10853TIP3 OH289132 5.766 3.950 1.579 1.1369 0.9775 -0.4798 10853TIP3 H189133 5.852 3.948 1.620 0.4244 0.8956 1.0945 10853TIP3 H289134 5.726 3.866 1.601 0.2622 1.4368 -0.2352 10854TIP3 OH289135 7.767 11.092 9.993 -0.2576 -0.2493 -0.4223 10854TIP3 H189136 7.687 11.099 9.941 -0.6134 1.4372 0.2614 10854TIP3 H289137 7.813 11.018 9.956 -1.4678 -0.3825 -1.7775 10855TIP3 OH289138 6.342 5.447 10.620 0.3790 0.0731 -0.3857 10855TIP3 H189139 6.331 5.359 10.657 -0.2401 0.6296 0.8224 10855TIP3 H289140 6.406 5.489 10.678 -1.0924 1.1755 0.4973 10856TIP3 OH289141 3.999 2.827 10.971 0.2038 0.4986 -0.2060 10856TIP3 H189142 4.033 2.902 10.922 -0.7011 0.9827 -0.1183 10856TIP3 H289143 3.949 2.777 10.906 2.2181 -1.0175 -0.7020 10857TIP3 OH289144 2.916 8.289 11.879 -0.3565 -0.5842 0.0565 10857TIP3 H189145 2.897 8.348 11.805 0.6542 0.0410 0.2786 10857TIP3 H289146 2.834 8.285 11.928 -0.5970 0.2066 -0.2662 10858TIP3 OH289147 5.500 11.040 8.173 0.5489 -0.5447 0.1312 10858TIP3 H189148 5.563 10.978 8.136 -0.6787 -1.0378 -1.2253 10858TIP3 H289149 5.445 10.986 8.230 0.8711 -0.2570 0.7223 10859TIP3 OH289150 3.012 10.680 9.599 -0.1943 -0.0641 0.1140 10859TIP3 H189151 3.093 10.689 9.549 0.0195 2.4255 0.8210 10859TIP3 H289152 2.943 10.672 9.532 0.4803 -1.1486 -0.4886 10860TIP3 OH289153 8.736 3.621 9.182 -0.3195 -0.4791 0.4980 10860TIP3 H189154 8.807 3.570 9.144 0.7212 -0.2570 2.0335 10860TIP3 H289155 8.743 3.604 9.276 -1.4707 0.5971 0.8021 10861TIP3 OH289156 8.400 2.148 0.321 0.3854 -0.4901 -0.1362 10861TIP3 H189157 8.327 2.172 0.378 0.3603 0.6843 -0.6356 10861TIP3 H289158 8.366 2.078 0.266 -0.9521 1.0998 -1.4665 10862TIP3 OH289159 8.470 2.442 8.798 0.2279 0.0469 -0.0152 10862TIP3 H189160 8.422 2.493 8.863 -0.5195 -0.7664 0.0798 10862TIP3 H289161 8.403 2.391 8.752 0.8568 -0.1378 -0.7509 10863TIP3 OH289162 8.132 3.959 11.282 0.1643 -0.5968 0.0223 10863TIP3 H189163 8.111 4.052 11.275 0.0108 -0.6583 -0.4012 10863TIP3 H289164 8.226 3.954 11.265 -0.1270 -0.6973 -1.8525 10864TIP3 OH289165 10.196 3.850 3.624 -0.9412 0.0874 0.5951 10864TIP3 H189166 10.175 3.759 3.643 2.7456 -0.8421 1.0443 10864TIP3 H289167 10.230 3.849 3.535 0.1667 0.7736 0.9823 10865TIP3 OH289168 9.932 5.785 11.470 -0.3606 -0.4271 -0.0844 10865TIP3 H189169 9.856 5.784 11.528 -0.2528 0.1490 0.0722 10865TIP3 H289170 9.957 5.877 11.465 0.3992 -0.6300 -0.0440 10866TIP3 OH289171 6.865 3.121 9.134 0.2473 0.7745 0.3034 10866TIP3 H189172 6.817 3.197 9.167 0.1222 0.6293 0.4587 10866TIP3 H289173 6.807 3.047 9.150 -0.9149 0.9457 -2.4279 10867TIP3 OH289174 6.888 1.469 10.286 -0.6445 -0.1483 -0.0956 10867TIP3 H189175 6.889 1.395 10.346 -1.2792 0.4004 0.6188 10867TIP3 H289176 6.967 1.518 10.307 -1.9606 1.2964 1.9840 10868TIP3 OH289177 2.384 2.715 10.980 0.5397 -0.1910 0.1868 10868TIP3 H189178 2.426 2.738 10.898 0.1734 -0.3573 -0.0523 10868TIP3 H289179 2.347 2.628 10.965 1.6607 -0.8342 0.9811 10869TIP3 OH289180 4.110 6.793 10.041 0.0577 0.3475 0.2657 10869TIP3 H189181 4.155 6.845 9.974 1.3627 0.8160 1.4578 10869TIP3 H289182 4.175 6.780 10.110 -0.8868 -1.1048 0.9492 10870TIP3 OH289183 9.202 2.271 2.234 -0.3977 -0.0394 0.1723 10870TIP3 H189184 9.214 2.180 2.259 0.3673 0.0211 0.0321 10870TIP3 H289185 9.252 2.281 2.153 0.2015 0.7062 0.6166 10871TIP3 OH289186 9.639 10.313 0.694 -0.0430 0.0340 -0.3317 10871TIP3 H189187 9.610 10.286 0.781 -1.1728 -0.4783 -0.8549 10871TIP3 H289188 9.559 10.340 0.649 0.5526 0.4594 -1.1591 10872TIP3 OH289189 10.585 10.323 1.434 -0.3113 0.1238 -0.6706 10872TIP3 H189190 10.577 10.411 1.397 0.4475 -0.6836 -2.8713 10872TIP3 H289191 10.527 10.324 1.510 1.2857 3.1700 0.6910 10873TIP3 OH289192 10.642 7.246 8.613 0.1756 0.2469 -0.2527 10873TIP3 H189193 10.603 7.224 8.697 0.0716 1.9920 0.1892 10873TIP3 H289194 10.588 7.200 8.548 -0.3589 -0.2956 0.5659 10874TIP3 OH289195 10.583 4.337 8.321 0.3545 -0.0972 -0.0289 10874TIP3 H189196 10.533 4.290 8.255 0.3312 1.0528 -0.8465 10874TIP3 H289197 10.674 4.317 8.302 0.5080 2.0305 -1.8872 10875TIP3 OH289198 0.896 6.343 12.925 0.5860 0.3418 0.3166 10875TIP3 H189199 0.871 6.256 12.895 0.2366 1.1269 -1.8470 10875TIP3 H289200 0.967 6.327 12.987 -1.7323 -1.6496 2.7097 10876TIP3 OH289201 0.915 2.843 9.505 0.3297 -0.0378 0.4860 10876TIP3 H189202 0.995 2.887 9.533 0.0126 -0.1070 1.5395 10876TIP3 H289203 0.856 2.915 9.482 0.4495 0.0318 0.3922 10877TIP3 OH289204 0.664 3.777 4.186 -0.7256 0.3037 0.1657 10877TIP3 H189205 0.593 3.806 4.243 -0.3356 -1.0539 1.4024 10877TIP3 H289206 0.626 3.706 4.134 -0.5114 0.1389 0.2324 10878TIP3 OH289207 10.636 11.406 10.016 -0.2132 -0.3128 0.0592 10878TIP3 H189208 10.557 11.442 10.056 0.0877 -1.1218 1.4531 10878TIP3 H289209 10.631 11.432 9.924 0.1897 3.6427 0.9759 10879TIP3 OH289210 9.124 0.257 8.909 0.1687 -0.3784 0.0553 10879TIP3 H189211 9.068 0.240 8.834 -0.1364 -0.9557 0.4065 10879TIP3 H289212 9.211 0.275 8.872 0.0435 -0.7649 -0.4245 10880TIP3 OH289213 7.650 2.370 10.212 0.0132 0.0654 0.2426 10880TIP3 H189214 7.625 2.399 10.125 2.1622 -0.1734 -0.5096 10880TIP3 H289215 7.714 2.434 10.242 0.0084 -0.3750 1.2643 10881TIP3 OH289216 4.470 10.999 10.851 -0.7275 0.5806 -0.0795 10881TIP3 H189217 4.484 11.067 10.917 0.1622 -0.3392 0.7116 10881TIP3 H289218 4.376 10.981 10.855 -0.5291 -0.3444 1.8884 10882TIP3 OH289219 5.970 0.318 10.428 0.2552 -0.0190 0.2096 10882TIP3 H189220 5.914 0.245 10.455 0.5322 -0.1869 0.3442 10882TIP3 H289221 6.055 0.277 10.412 0.5908 0.3756 0.9408 10883TIP3 OH289222 0.378 9.358 12.283 0.3257 -0.2252 0.6678 10883TIP3 H189223 0.375 9.270 12.245 -1.6719 0.1801 -0.2751 10883TIP3 H289224 0.461 9.394 12.253 0.6611 -1.3852 0.1169 10884TIP3 OH289225 7.453 11.084 1.306 -0.0097 -0.0186 0.6038 10884TIP3 H189226 7.381 11.041 1.259 0.0461 0.5763 -0.0605 10884TIP3 H289227 7.430 11.177 1.305 1.7984 0.5086 -1.6129 10885TIP3 OH289228 9.835 6.359 8.789 0.3640 0.2586 0.4565 10885TIP3 H189229 9.776 6.318 8.852 -1.0468 -0.5601 -1.2949 10885TIP3 H289230 9.797 6.446 8.773 -2.5585 -1.3657 -3.0881 10886TIP3 OH289231 3.033 11.275 3.027 -0.2111 0.1656 -0.1995 10886TIP3 H189232 2.971 11.312 2.964 0.0198 0.3234 -0.3364 10886TIP3 H289233 3.114 11.267 2.977 0.5832 2.2798 0.6412 10887TIP3 OH289234 7.546 3.770 13.117 0.3194 0.2665 -0.3269 10887TIP3 H189235 7.551 3.677 13.139 1.0478 0.7668 1.8416 10887TIP3 H289236 7.637 3.798 13.107 0.3442 1.3740 2.2126 10888TIP3 OH289237 9.338 4.434 10.245 -0.6471 0.0489 0.0196 10888TIP3 H189238 9.366 4.372 10.177 -1.3339 -0.5864 0.3054 10888TIP3 H289239 9.303 4.509 10.195 0.1696 0.2086 -0.3264 10889TIP3 OH289240 7.851 9.848 9.982 0.1138 -0.1968 0.3425 10889TIP3 H189241 7.818 9.775 9.930 -1.8193 1.3332 -0.7099 10889TIP3 H289242 7.900 9.806 10.053 -1.7605 -2.5642 0.3652 10890TIP3 OH289243 3.311 2.174 10.919 -0.1979 0.4397 -0.5181 10890TIP3 H189244 3.284 2.203 11.005 -2.0780 -0.4672 -0.7664 10890TIP3 H289245 3.395 2.129 10.934 -1.7361 -2.0640 1.3113 10891TIP3 OH289246 10.760 5.937 9.220 0.0428 -0.4678 0.1245 10891TIP3 H189247 10.806 5.872 9.273 -1.4633 -1.0478 0.7851 10891TIP3 H289248 10.668 5.910 9.224 -0.5580 1.4322 0.0154 10892TIP3 OH289249 11.348 0.738 11.164 0.0064 0.1583 -0.0660 10892TIP3 H189250 11.336 0.789 11.083 0.1523 1.7914 0.8962 10892TIP3 H289251 11.425 0.777 11.205 -0.6043 -0.0352 1.3039 10893TIP3 OH289252 9.529 1.788 0.348 -0.1386 -0.1173 -0.0879 10893TIP3 H189253 9.456 1.732 0.375 -0.2606 -0.6475 -1.4434 10893TIP3 H289254 9.497 1.833 0.270 0.7033 0.2475 -0.2313 10894TIP3 OH289255 4.054 0.932 2.484 0.4261 -0.0597 0.1526 10894TIP3 H189256 4.112 0.870 2.527 0.6753 -0.0337 -0.1458 10894TIP3 H289257 3.997 0.964 2.554 0.6552 -0.2150 0.4117 10895TIP3 OH289258 2.885 9.184 10.610 -0.0767 0.3729 -0.3976 10895TIP3 H189259 2.846 9.271 10.614 -1.3860 -0.2165 0.8394 10895TIP3 H289260 2.812 9.124 10.628 0.9752 -0.9237 -0.2249 10896TIP3 OH289261 4.723 6.654 9.959 0.2247 0.6804 0.7635 10896TIP3 H189262 4.783 6.722 9.988 2.6985 -1.1394 0.2458 10896TIP3 H289263 4.728 6.587 10.028 -2.2862 1.0141 1.3540 10897TIP3 OH289264 11.224 9.479 10.707 -0.5587 -0.1478 0.1049 10897TIP3 H189265 11.134 9.451 10.726 -0.1125 -1.4722 0.4295 10897TIP3 H289266 11.270 9.470 10.791 0.2122 -0.9674 -0.3721 10898TIP3 OH289267 10.207 6.148 9.255 -0.5678 -0.4948 -0.5097 10898TIP3 H189268 10.157 6.075 9.218 -1.2042 -0.2110 -0.2137 10898TIP3 H289269 10.294 6.111 9.272 -0.8367 -1.1387 -0.5176 10899TIP3 OH289270 10.569 2.912 1.021 0.3810 -0.2198 0.0999 10899TIP3 H189271 10.482 2.947 1.039 -0.3735 -1.4492 -0.9987 10899TIP3 H289272 10.599 2.878 1.106 0.3352 1.2967 0.7529 10900TIP3 OH289273 8.817 8.709 9.372 -0.3507 0.2207 0.6829 10900TIP3 H189274 8.756 8.726 9.301 0.9326 0.2345 -0.4683 10900TIP3 H289275 8.880 8.646 9.336 2.4014 2.8134 0.5263 10901TIP3 OH289276 2.533 7.520 10.007 0.0765 0.1152 -0.8079 10901TIP3 H189277 2.476 7.596 10.020 0.4924 0.2192 0.5620 10901TIP3 H289278 2.614 7.544 10.052 0.0299 -1.3460 0.0939 10902TIP3 OH289279 8.121 0.924 0.308 0.5023 -0.2495 0.4698 10902TIP3 H189280 8.134 0.874 0.389 3.1019 1.0171 0.9575 10902TIP3 H289281 8.105 1.013 0.337 -1.2227 -0.2356 -0.4284 10903TIP3 OH289282 4.480 7.019 11.176 -0.1341 -0.4339 -0.1345 10903TIP3 H189283 4.549 6.976 11.125 -0.0428 -2.0449 1.2393 10903TIP3 H289284 4.436 7.077 11.114 1.0400 -1.0415 -1.5950 10904TIP3 OH289285 6.777 4.041 11.942 0.4827 0.1270 0.6767 10904TIP3 H189286 6.785 4.034 11.846 -1.0989 -3.4476 0.6487 10904TIP3 H289287 6.867 4.032 11.974 0.8145 -0.9041 -0.4535 10905TIP3 OH289288 10.335 5.964 1.811 -0.3719 -0.8261 -0.1050 10905TIP3 H189289 10.333 5.924 1.724 -2.4024 -2.4790 0.6187 10905TIP3 H289290 10.249 6.006 1.820 0.0298 -0.1710 0.8938 10906TIP3 OH289291 8.231 7.093 12.279 -0.0752 -0.5632 -0.1504 10906TIP3 H189292 8.144 7.053 12.280 -1.0810 1.2679 -2.7250 10906TIP3 H289293 8.278 7.047 12.210 0.5892 -0.7425 0.4143 10907TIP3 OH289294 5.842 9.236 2.943 0.7295 0.0146 0.0958 10907TIP3 H189295 5.923 9.286 2.954 0.2951 0.5237 1.1738 10907TIP3 H289296 5.772 9.299 2.960 0.1309 -0.6430 0.1299 10908TIP3 OH289297 11.372 6.136 10.079 0.0025 0.0032 -0.5505 10908TIP3 H189298 11.346 6.207 10.020 3.5966 1.5834 -0.4773 10908TIP3 H289299 11.440 6.174 10.134 -0.3488 -2.5966 1.9139 10909TIP3 OH289300 5.949 7.929 11.930 0.3833 0.0528 -0.2838 10909TIP3 H189301 5.913 7.977 11.856 -0.6490 -0.4164 -0.0991 10909TIP3 H289302 5.911 7.972 12.007 -1.5330 -1.7958 -0.1456 10910TIP3 OH289303 9.474 7.206 0.853 0.7339 0.4975 0.1745 10910TIP3 H189304 9.383 7.233 0.842 0.3508 -1.2682 -1.3759 10910TIP3 H289305 9.520 7.244 0.778 1.1663 0.9144 0.6453 10911TIP3 OH289306 3.509 0.215 3.322 -0.2127 -0.7384 -0.6598 10911TIP3 H189307 3.451 0.156 3.275 -0.1663 0.0833 -1.8081 10911TIP3 H289308 3.593 0.169 3.327 -0.0346 -0.5870 -1.9822 10912TIP3 OH289309 10.185 10.830 1.898 -0.5641 0.0498 -0.1206 10912TIP3 H189310 10.258 10.889 1.878 -0.7697 0.0040 -1.0703 10912TIP3 H289311 10.110 10.868 1.852 -0.9824 -0.2782 0.2805 10913TIP3 OH289312 2.489 7.929 9.921 -0.5527 0.0502 -0.3558 10913TIP3 H189313 2.500 7.939 9.827 0.1103 -0.7687 -0.3802 10913TIP3 H289314 2.576 7.906 9.953 -0.6601 0.8172 0.5338 10914TIP3 OH289315 7.255 5.597 3.229 -0.5986 0.1206 -0.3804 10914TIP3 H189316 7.345 5.590 3.196 -0.3114 0.2011 0.3470 10914TIP3 H289317 7.266 5.624 3.320 -1.3904 0.8545 -0.4965 10915TIP3 OH289318 2.049 5.094 12.949 -0.1474 0.0715 -0.0480 10915TIP3 H189319 2.119 5.050 12.902 -1.5528 -0.3470 -1.8453 10915TIP3 H289320 1.970 5.044 12.927 -1.0055 0.3350 2.1508 10916TIP3 OH289321 9.686 3.202 4.183 0.3379 -0.0007 -0.7152 10916TIP3 H189322 9.593 3.217 4.165 1.0339 1.7917 -3.2720 10916TIP3 H289323 9.687 3.128 4.244 -2.8123 1.1458 0.9202 10917TIP3 OH289324 6.151 0.580 10.786 -0.1814 -0.3305 -0.4079 10917TIP3 H189325 6.149 0.665 10.742 -0.3010 -0.0894 0.0557 10917TIP3 H289326 6.081 0.530 10.744 -0.3269 -0.0858 -0.4568 10918TIP3 OH289327 7.712 8.709 13.381 0.6186 0.3929 -0.4084 10918TIP3 H189328 7.661 8.744 13.454 -0.0198 1.8698 -1.4905 10918TIP3 H289329 7.646 8.676 13.320 1.1115 -0.3118 -0.5609 10919TIP3 OH289330 8.254 6.069 9.009 -0.3379 -0.3792 0.2425 10919TIP3 H189331 8.289 6.094 8.924 0.1547 0.6909 0.7388 10919TIP3 H289332 8.301 5.988 9.031 2.2821 1.2324 1.0879 10920TIP3 OH289333 4.875 0.953 1.406 -0.0428 0.1136 0.2398 10920TIP3 H189334 4.855 1.046 1.397 -0.1819 0.1509 0.8994 10920TIP3 H289335 4.791 0.909 1.391 -0.4459 0.2177 2.0410 10921TIP3 OH289336 2.666 9.065 10.316 -0.1773 0.4369 -0.1162 10921TIP3 H189337 2.654 9.060 10.411 -2.1371 1.0597 -0.2948 10921TIP3 H289338 2.599 9.006 10.280 0.9029 -0.2229 -1.1164 10922TIP3 OH289339 5.671 3.300 10.642 -0.3995 0.4877 0.0013 10922TIP3 H189340 5.629 3.374 10.686 1.2292 0.4354 1.8163 10922TIP3 H289341 5.682 3.235 10.711 0.6551 -0.3380 -0.9115 10923TIP3 OH289342 10.567 9.557 10.799 -0.6263 0.3817 0.5552 10923TIP3 H189343 10.598 9.635 10.753 0.9850 -0.3732 0.2867 10923TIP3 H289344 10.520 9.507 10.733 -1.2604 0.8932 0.6114 10924TIP3 OH289345 3.628 1.051 12.160 -0.0278 -0.1164 0.2796 10924TIP3 H189346 3.596 1.041 12.250 0.0042 -0.9488 0.2101 10924TIP3 H289347 3.707 1.104 12.168 0.3265 -0.7057 0.8278 10925TIP3 OH289348 11.169 4.850 9.127 0.1456 -0.0394 -0.0068 10925TIP3 H189349 11.167 4.800 9.046 1.3525 1.3651 -0.9563 10925TIP3 H289350 11.099 4.813 9.180 -0.4877 -1.1706 -1.5692 10926TIP3 OH289351 1.532 7.080 9.531 0.1398 0.0698 -0.6609 10926TIP3 H189352 1.475 7.077 9.608 0.8054 0.2440 -0.1556 10926TIP3 H289353 1.528 6.991 9.495 -1.5006 0.4162 -1.4211 10927TIP3 OH289354 1.890 2.173 2.659 -0.0032 0.6850 0.1764 10927TIP3 H189355 1.957 2.123 2.706 -1.0377 -0.6648 0.3001 10927TIP3 H289356 1.837 2.214 2.727 0.0665 0.8641 0.1209 10928TIP3 OH289357 6.169 5.689 10.709 -0.0152 0.3406 0.0760 10928TIP3 H189358 6.252 5.719 10.673 -0.1432 -0.6344 -1.0868 10928TIP3 H289359 6.174 5.594 10.706 -1.0654 0.2658 0.2483 10929TIP3 OH289360 8.716 2.424 1.200 -0.4303 0.6856 0.4204 10929TIP3 H189361 8.636 2.382 1.167 -0.4116 1.4341 -0.6523 10929TIP3 H289362 8.785 2.392 1.142 -0.2921 1.5499 0.0891 10930TIP3 OH289363 3.974 6.829 12.195 -0.7268 -0.0947 0.2120 10930TIP3 H189364 4.022 6.762 12.147 -1.8338 0.7715 -2.2943 10930TIP3 H289365 4.042 6.883 12.237 0.4150 -0.0430 -1.6132 10931TIP3 OH289366 5.904 2.313 9.093 0.4967 -0.2937 -0.5557 10931TIP3 H189367 5.858 2.325 9.010 0.8611 -0.0038 -0.7136 10931TIP3 H289368 5.897 2.219 9.110 0.4584 -0.3586 -0.9310 10932TIP3 OH289369 5.610 2.135 12.529 0.4007 -0.2293 0.2371 10932TIP3 H189370 5.678 2.200 12.547 -1.9008 2.4327 -0.0551 10932TIP3 H289371 5.617 2.119 12.435 1.1355 -0.6580 0.3531 10933TIP3 OH289372 10.941 0.466 11.866 0.1863 0.2499 0.8562 10933TIP3 H189373 10.987 0.522 11.928 -0.8658 1.5409 0.5187 10933TIP3 H289374 10.877 0.524 11.823 -1.5207 -1.3569 1.0658 10934TIP3 OH289375 8.159 9.387 10.786 0.1302 -0.2974 -0.0465 10934TIP3 H189376 8.203 9.447 10.846 0.6209 0.4861 -1.1564 10934TIP3 H289377 8.119 9.322 10.843 1.2822 -0.0612 1.0865 10935TIP3 OH289378 2.035 1.902 10.020 -0.1246 -0.1020 0.2990 10935TIP3 H189379 2.110 1.940 9.976 -0.0537 -0.3041 0.2481 10935TIP3 H289380 2.012 1.967 10.087 1.6420 -1.1419 2.0057 10936TIP3 OH289381 9.095 4.682 11.670 -0.2131 -0.0006 1.0377 10936TIP3 H189382 9.005 4.667 11.640 0.1698 0.3575 -0.3435 10936TIP3 H289383 9.142 4.602 11.646 0.6525 1.2098 -1.6728 10937TIP3 OH289384 8.326 10.003 12.813 0.4636 0.0962 0.1843 10937TIP3 H189385 8.298 9.997 12.904 -1.7522 0.0350 -0.4463 10937TIP3 H289386 8.379 9.924 12.799 -2.1758 -1.8825 0.5054 10938TIP3 OH289387 8.541 7.110 12.465 0.4703 -0.5745 -0.1745 10938TIP3 H189388 8.599 7.040 12.496 1.6655 -0.4977 -2.0634 10938TIP3 H289389 8.588 7.149 12.391 -0.5932 1.6333 0.2394 10939TIP3 OH289390 9.297 4.298 12.887 0.4104 -0.2909 -0.5172 10939TIP3 H189391 9.300 4.209 12.923 -1.3493 -0.3919 -0.5307 10939TIP3 H289392 9.238 4.345 12.946 1.4520 0.9383 -0.4135 10940TIP3 OH289393 4.054 1.542 13.001 -0.6016 0.4270 -0.0893 10940TIP3 H189394 3.966 1.581 12.996 -0.8677 -0.3023 -2.5356 10940TIP3 H289395 4.055 1.497 13.085 -2.0310 1.6384 0.6352 10941TIP3 OH289396 10.932 9.100 12.578 -0.5661 0.4849 0.2670 10941TIP3 H189397 11.003 9.036 12.586 -1.7761 -0.7403 1.8715 10941TIP3 H289398 10.884 9.072 12.499 -1.4035 -1.0068 1.2425 10942TIP3 OH289399 0.956 6.221 0.055 0.3441 -0.3847 0.1851 10942TIP3 H189400 0.985 6.254 0.140 0.2605 2.3270 -0.7290 10942TIP3 H289401 0.873 6.177 0.073 0.1652 0.4283 1.4946 10943TIP3 OH289402 7.211 10.713 8.897 -0.1721 0.1949 0.1958 10943TIP3 H189403 7.272 10.755 8.957 -0.5547 1.2841 -0.1623 10943TIP3 H289404 7.266 10.663 8.836 0.3193 0.6536 0.2654 10944TIP3 OH289405 9.872 5.120 3.193 -0.0328 0.5577 1.0119 10944TIP3 H189406 9.825 5.113 3.110 -0.2685 -0.4159 1.2190 10944TIP3 H289407 9.820 5.181 3.245 0.2329 1.3387 0.3741 10945TIP3 OH289408 7.319 4.293 8.298 -0.5897 -0.2275 -0.2340 10945TIP3 H189409 7.383 4.349 8.341 -1.7760 2.0768 -1.2510 10945TIP3 H289410 7.285 4.236 8.367 -0.1726 1.1420 1.1395 10946TIP3 OH289411 3.422 10.849 0.055 -0.1345 -0.4866 0.5196 10946TIP3 H189412 3.484 10.901 0.004 0.6291 -2.8070 -1.0857 10946TIP3 H289413 3.442 10.872 0.146 0.7277 1.3458 -0.0792 10947TIP3 OH289414 2.646 3.913 1.005 0.0355 -0.3102 -0.6468 10947TIP3 H189415 2.618 3.898 0.915 -1.1080 -1.0332 -0.1861 10947TIP3 H289416 2.573 3.883 1.059 1.2642 -1.2169 0.5733 10948TIP3 OH289417 5.411 3.259 13.109 -0.2777 -0.1948 -0.2634 10948TIP3 H189418 5.429 3.321 13.180 -0.5976 -0.4798 0.0683 10948TIP3 H289419 5.372 3.313 13.041 -1.6464 -0.2120 0.4751 10949TIP3 OH289420 8.853 9.414 13.204 0.7008 0.1543 0.0664 10949TIP3 H189421 8.767 9.391 13.239 0.5971 0.5557 0.0828 10949TIP3 H289422 8.912 9.349 13.242 0.5179 0.3098 0.6361 10950TIP3 OH289423 10.737 5.373 13.536 0.0258 0.4883 1.0906 10950TIP3 H189424 10.829 5.351 13.550 0.1593 0.2400 -0.0638 10950TIP3 H289425 10.688 5.294 13.559 0.3860 -0.6153 -1.5433 10951TIP3 OH289426 0.890 3.445 10.185 0.0218 0.1978 0.1116 10951TIP3 H189427 0.945 3.440 10.106 -0.8243 3.1261 -0.8084 10951TIP3 H289428 0.824 3.377 10.172 0.3479 0.1237 -1.3844 10952TIP3 OH289429 2.950 4.512 0.350 -0.3682 0.5064 0.4199 10952TIP3 H189430 3.014 4.583 0.355 2.5280 -1.9207 0.7995 10952TIP3 H289431 2.943 4.492 0.257 -0.6776 0.8543 0.3676 10953TIP3 OH289432 7.492 2.119 8.864 0.6563 0.3324 -0.2089 10953TIP3 H189433 7.439 2.092 8.789 2.1264 -2.0654 -0.5088 10953TIP3 H289434 7.437 2.101 8.940 0.8176 -1.7807 -0.5296 10954TIP3 OH289435 8.689 6.534 9.842 -0.2371 0.0656 0.3029 10954TIP3 H189436 8.776 6.574 9.846 0.5289 -1.5930 2.5779 10954TIP3 H289437 8.638 6.592 9.785 2.4781 0.7928 -1.5892 10955TIP3 OH289438 5.263 0.725 0.103 -0.0851 0.5439 0.1878 10955TIP3 H189439 5.275 0.792 0.171 -1.4993 -0.3499 1.3823 10955TIP3 H289440 5.252 0.644 0.151 -3.5763 0.1990 -0.8788 10956TIP3 OH289441 4.967 2.760 9.638 -0.7185 0.2701 -0.2720 10956TIP3 H189442 5.044 2.810 9.609 -0.3527 -0.7521 -1.1038 10956TIP3 H289443 4.999 2.706 9.711 -0.5123 -0.5341 -0.9504 10957TIP3 OH289444 4.303 8.469 13.018 0.0546 -0.4374 -0.2692 10957TIP3 H189445 4.268 8.390 12.974 -0.5040 -0.1522 -0.3535 10957TIP3 H289446 4.233 8.495 13.077 0.2570 -0.0246 -0.2132 10958TIP3 OH289447 11.627 2.677 10.306 0.6874 -0.2228 0.7200 10958TIP3 H189448 11.540 2.707 10.331 0.3142 -0.5624 -0.1129 10958TIP3 H289449 11.627 2.682 10.210 1.2463 -1.1211 0.6620 10959TIP3 OH289450 1.764 4.357 9.268 0.0030 0.4868 -0.8870 10959TIP3 H189451 1.803 4.444 9.267 0.0743 0.4563 -0.8454 10959TIP3 H289452 1.709 4.356 9.346 1.3328 -0.0712 0.0930 10960TIP3 OH289453 11.546 6.085 9.374 -0.1312 0.4476 0.4005 10960TIP3 H189454 11.500 6.122 9.450 -1.8424 -1.9566 0.6521 10960TIP3 H289455 11.518 6.139 9.300 -0.9551 0.9033 1.0284 10961TIP3 OH289456 1.296 6.117 9.308 0.3543 -0.4328 0.7226 10961TIP3 H189457 1.260 6.029 9.298 -1.5838 0.4114 -0.3584 10961TIP3 H289458 1.319 6.144 9.219 1.8743 -0.1882 1.1627 10962TIP3 OH289459 8.940 5.735 2.747 0.1714 -0.6740 -0.4326 10962TIP3 H189460 9.008 5.798 2.722 -0.5414 0.7076 0.9301 10962TIP3 H289461 8.971 5.696 2.828 0.2158 -1.4868 -0.8273 10963TIP3 OH289462 8.472 6.875 11.338 -0.1899 0.4336 -0.3304 10963TIP3 H189463 8.466 6.794 11.287 -1.3857 0.8761 -0.9122 10963TIP3 H289464 8.406 6.865 11.406 -0.7628 1.1652 -0.7665 10964TIP3 OH289465 4.355 1.233 1.777 0.4189 -0.6307 -0.3840 10964TIP3 H189466 4.285 1.223 1.842 -1.0450 -1.1683 -1.9489 10964TIP3 H289467 4.332 1.313 1.730 0.0448 -1.5267 -1.7896 10965TIP3 OH289468 5.799 4.153 0.220 0.3923 -0.0306 -0.0127 10965TIP3 H189469 5.804 4.129 0.128 1.1920 -0.5202 0.1491 10965TIP3 H289470 5.711 4.189 0.231 -0.1470 -1.1081 -0.6940 10966TIP3 OH289471 8.012 2.266 0.883 0.4477 -0.0982 0.1099 10966TIP3 H189472 8.035 2.359 0.893 0.4487 -0.2502 1.7249 10966TIP3 H289473 7.971 2.261 0.797 0.5231 1.3906 -0.0447 10967TIP3 OH289474 8.696 10.969 9.415 -0.2873 0.4342 -0.0926 10967TIP3 H189475 8.722 11.056 9.447 0.7453 0.3523 -0.6717 10967TIP3 H289476 8.773 10.914 9.430 -0.5451 -0.1137 -0.7442 10968TIP3 OH289477 11.182 8.015 8.212 0.0685 0.1050 -0.3690 10968TIP3 H189478 11.145 8.052 8.131 -0.2778 2.7769 0.8752 10968TIP3 H289479 11.220 8.091 8.257 -0.1931 -1.1934 2.1992 10969TIP3 OH289480 0.556 0.608 9.243 0.0666 -0.2641 -0.1494 10969TIP3 H189481 0.548 0.525 9.197 1.4795 -0.0045 -0.9152 10969TIP3 H289482 0.648 0.633 9.232 -0.6192 2.0949 -1.1797 10970TIP3 OH289483 9.358 1.990 10.230 0.3645 -0.1925 0.2247 10970TIP3 H189484 9.409 1.952 10.302 1.8389 -0.5204 -0.9433 10970TIP3 H289485 9.326 2.073 10.265 -0.0258 -0.9226 1.6740 10971TIP3 OH289486 4.558 7.913 2.542 0.3763 0.6875 -0.9158 10971TIP3 H189487 4.549 7.947 2.630 1.9546 0.8707 -0.8004 10971TIP3 H289488 4.555 7.990 2.485 0.2006 0.6471 -0.9643 10972TIP3 OH289489 9.590 3.475 11.160 0.1302 -0.0977 0.2200 10972TIP3 H189490 9.590 3.529 11.081 2.3615 1.3443 1.1345 10972TIP3 H289491 9.497 3.462 11.180 -0.4692 1.5146 -1.3018 10973TIP3 OH289492 6.355 1.354 11.375 -0.2229 -0.3421 -0.3642 10973TIP3 H189493 6.430 1.311 11.335 0.0668 -0.0370 -0.1535 10973TIP3 H289494 6.385 1.443 11.392 -0.0065 -0.7368 1.4522 10974TIP3 OH289495 10.288 4.063 0.295 0.0775 0.2229 0.3110 10974TIP3 H189496 10.266 4.146 0.254 -0.2904 -0.4184 -0.8253 10974TIP3 H289497 10.273 3.997 0.227 0.5764 -0.7558 1.1132 10975TIP3 OH289498 10.682 11.547 1.972 -0.2513 0.0599 -0.4219 10975TIP3 H189499 10.600 11.504 1.998 -0.0449 -0.9335 -1.3205 10975TIP3 H289500 10.661 11.590 1.890 -0.0638 0.4423 -0.2708 10976TIP3 OH289501 5.412 11.170 9.501 -0.3455 0.8423 0.0111 10976TIP3 H189502 5.462 11.213 9.432 -0.4457 -2.0851 -2.0712 10976TIP3 H289503 5.323 11.166 9.468 -0.1830 -1.6029 -0.3426 10977TIP3 OH289504 9.950 1.684 9.706 0.2894 -0.8663 -0.2585 10977TIP3 H189505 9.916 1.616 9.765 -0.4010 -0.5265 -0.2447 10977TIP3 H289506 9.886 1.687 9.635 -0.2961 0.5129 0.2908 10978TIP3 OH289507 7.836 0.941 12.356 -0.8949 -0.2891 -0.5184 10978TIP3 H189508 7.754 0.943 12.307 -0.8090 1.4810 -0.6426 10978TIP3 H289509 7.887 1.013 12.320 -0.0593 -0.1422 0.8864 10979TIP3 OH289510 0.858 6.350 1.596 -0.2554 -0.8360 0.1338 10979TIP3 H189511 0.763 6.341 1.594 -0.4107 0.5076 0.3534 10979TIP3 H289512 0.891 6.274 1.548 -1.2891 -2.9759 2.5528 10980TIP3 OH289513 5.532 2.767 3.016 -0.8113 -0.1029 -0.1045 10980TIP3 H189514 5.573 2.700 3.071 0.0517 0.8614 0.4661 10980TIP3 H289515 5.447 2.731 2.993 -1.7384 -0.0799 2.8521 10981TIP3 OH289516 0.881 8.147 1.391 0.5041 -0.1324 -0.4748 10981TIP3 H189517 0.802 8.152 1.445 0.8821 -0.0894 0.0795 10981TIP3 H289518 0.887 8.055 1.365 -0.8691 0.2191 -2.2604 10982TIP3 OH289519 11.572 3.472 13.363 -0.2962 0.2427 0.4739 10982TIP3 H189520 11.599 3.454 13.273 0.2463 1.6346 0.3348 10982TIP3 H289521 11.632 3.420 13.417 -0.3399 -0.2571 0.0484 10983TIP3 OH289522 10.996 3.799 3.733 0.2298 -0.0750 0.5289 10983TIP3 H189523 11.052 3.746 3.789 1.2515 -1.4286 -1.6235 10983TIP3 H289524 10.909 3.759 3.740 0.3649 -0.2768 1.0644 10984TIP3 OH289525 2.744 10.010 3.511 -0.7276 -0.0308 -0.1791 10984TIP3 H189526 2.663 9.993 3.560 -0.7526 2.5110 0.8235 10984TIP3 H289527 2.721 9.993 3.420 -2.7522 1.5444 -0.0441 10985TIP3 OH289528 1.047 4.864 0.285 -0.0353 0.3475 -0.1165 10985TIP3 H189529 1.119 4.863 0.347 -0.3554 -2.1828 0.3273 10985TIP3 H289530 1.071 4.799 0.219 -1.3568 0.3477 -0.6249 10986TIP3 OH289531 9.056 2.142 9.922 0.5092 0.0633 0.1109 10986TIP3 H189532 9.120 2.072 9.905 0.9511 0.4662 0.1175 10986TIP3 H289533 9.004 2.109 9.995 0.8775 -0.1538 0.2792 10987TIP3 OH289534 10.029 1.207 11.768 -0.0172 -1.0829 0.0373 10987TIP3 H189535 10.109 1.194 11.819 0.0695 1.1628 0.5886 10987TIP3 H289536 9.963 1.233 11.832 -0.4148 -0.1169 -0.7385 10988TIP3 OH289537 9.074 3.905 3.291 0.5591 -0.1337 -0.5582 10988TIP3 H189538 9.160 3.916 3.331 0.3826 -0.5772 -0.0305 10988TIP3 H289539 9.059 3.810 3.292 -0.7664 0.0241 1.2183 10989TIP3 OH289540 0.204 10.158 9.967 0.2004 -0.5051 0.2554 10989TIP3 H189541 0.207 10.249 9.998 -2.7774 -0.4578 0.7059 10989TIP3 H289542 0.198 10.165 9.872 0.4597 -0.2477 0.2566 10990TIP3 OH289543 11.249 6.668 12.694 0.1919 -0.4926 -0.4812 10990TIP3 H189544 11.334 6.683 12.733 0.1838 -1.9841 0.1845 10990TIP3 H289545 11.267 6.660 12.600 0.8339 -1.0397 -0.3200 10991TIP3 OH289546 11.558 0.008 10.107 0.2975 0.2697 -1.0046 10991TIP3 H189547 11.577 0.089 10.059 1.4579 -0.4104 -1.7610 10991TIP3 H289548 11.500 -0.041 10.049 -2.8891 1.7301 0.6990 10992TIP3 OH289549 9.985 8.768 9.667 -0.0334 0.3058 -0.2823 10992TIP3 H189550 10.065 8.811 9.698 -0.0415 0.2358 -0.1636 10992TIP3 H289551 10.015 8.709 9.597 -0.2357 1.7269 -1.6215 10993TIP3 OH289552 3.912 0.710 3.685 -0.0731 -0.0655 0.1979 10993TIP3 H189553 3.912 0.786 3.744 3.5937 1.3672 -1.3299 10993TIP3 H289554 3.993 0.664 3.706 -1.0793 -2.2896 -0.5177 10994TIP3 OH289555 11.157 10.739 11.831 -0.0387 0.3360 0.3283 10994TIP3 H189556 11.079 10.784 11.865 -2.2631 -0.8750 -2.7329 10994TIP3 H289557 11.204 10.807 11.783 -0.3455 0.6371 0.4486 10995TIP3 OH289558 6.682 4.122 9.065 0.2980 0.9705 0.1716 10995TIP3 H189559 6.688 4.091 8.974 -1.3042 1.0745 -0.0088 10995TIP3 H289560 6.620 4.195 9.061 0.8430 1.5082 1.2324 10996TIP3 OH289561 10.894 3.211 11.441 -0.1100 -0.4254 0.4922 10996TIP3 H189562 10.819 3.268 11.419 0.3235 -0.1881 -0.4206 10996TIP3 H289563 10.919 3.238 11.529 0.5728 1.3750 -0.1981 10997TIP3 OH289564 1.518 0.773 13.463 -0.6047 0.6649 0.5209 10997TIP3 H189565 1.451 0.760 13.395 -0.4252 2.2328 0.0032 10997TIP3 H289566 1.587 0.824 13.419 0.7747 -0.5753 1.1502 10998TIP3 OH289567 8.661 3.905 1.106 -0.6979 -0.1541 0.6425 10998TIP3 H189568 8.705 3.845 1.165 -1.2922 1.0268 2.3586 10998TIP3 H289569 8.575 3.866 1.092 -1.0738 0.2455 1.7299 10999TIP3 OH289570 4.311 7.194 9.710 0.3387 0.0837 0.2280 10999TIP3 H189571 4.270 7.277 9.685 -1.0196 -0.3710 0.8668 10999TIP3 H289572 4.372 7.218 9.779 2.0630 0.9342 -1.4985 11000TIP3 OH289573 10.577 2.996 10.786 -0.3946 0.1407 -0.2223 11000TIP3 H189574 10.547 3.065 10.727 -1.6083 -0.4042 -0.2649 11000TIP3 H289575 10.672 3.009 10.792 -0.5343 1.4631 -0.6560 11001TIP3 OH289576 11.156 2.332 8.993 0.3686 0.0747 0.4327 11001TIP3 H189577 11.144 2.398 9.061 1.8604 0.8408 -0.0139 11001TIP3 H289578 11.143 2.379 8.911 1.2523 -0.2192 0.1141 11002TIP3 OH289579 0.097 0.841 10.449 0.4366 1.0469 -0.6230 11002TIP3 H189580 0.147 0.759 10.457 1.4156 1.5989 -0.8427 11002TIP3 H289581 0.111 0.885 10.533 1.1314 1.6326 -1.0320 11003TIP3 OH289582 2.030 3.885 9.987 -0.5165 0.2590 0.0709 11003TIP3 H189583 1.935 3.900 9.985 -0.5131 0.2127 -1.1366 11003TIP3 H289584 2.041 3.799 9.946 0.0533 0.3387 0.0550 11004TIP3 OH289585 3.612 2.331 12.958 -0.0638 0.2995 -0.6105 11004TIP3 H189586 3.561 2.343 13.038 -0.1851 -1.0148 -0.4689 11004TIP3 H289587 3.645 2.241 12.964 0.3875 0.3754 -1.7709 11005TIP3 OH289588 6.399 0.679 2.816 -0.1660 0.3117 0.0094 11005TIP3 H189589 6.355 0.744 2.872 -1.6513 -0.2228 -0.4868 11005TIP3 H289590 6.356 0.596 2.836 2.1268 -0.7050 1.0819 11006TIP3 OH289591 4.488 1.597 11.725 -0.0229 0.3193 0.2344 11006TIP3 H189592 4.454 1.657 11.659 0.1798 1.4556 1.1267 11006TIP3 H289593 4.521 1.654 11.795 1.9949 -0.7585 0.2516 11007TIP3 OH289594 9.492 4.672 8.558 -0.7862 0.1552 0.2585 11007TIP3 H189595 9.509 4.735 8.488 1.0330 -0.6050 -0.0344 11007TIP3 H289596 9.416 4.622 8.528 0.0009 -0.1986 -1.2300 11008TIP3 OH289597 0.882 0.267 8.466 0.5602 0.3116 -0.4121 11008TIP3 H189598 0.844 0.345 8.507 -0.1047 -1.2150 2.0566 11008TIP3 H289599 0.810 0.230 8.414 -0.1262 -0.3321 0.9506 11009TIP3 OH289600 7.547 10.628 4.234 1.1922 0.3711 -0.4735 11009TIP3 H189601 7.605 10.676 4.292 -0.9364 0.2755 1.8926 11009TIP3 H289602 7.500 10.567 4.290 -0.9431 0.1970 -2.2723 11010TIP3 OH289603 0.314 6.980 11.884 0.1169 -0.0243 -0.3550 11010TIP3 H189604 0.261 6.979 11.964 0.7882 0.7699 0.0990 11010TIP3 H289605 0.392 6.929 11.906 0.7135 0.9378 -0.2155 11011TIP3 OH289606 4.388 1.982 13.160 0.2334 -0.5091 0.3736 11011TIP3 H189607 4.477 1.948 13.162 0.4077 -0.0293 1.9290 11011TIP3 H289608 4.364 1.993 13.252 -1.0304 0.4182 -0.0351 11012TIP3 OH289609 2.503 10.509 0.925 -0.1810 0.1771 -0.5065 11012TIP3 H189610 2.418 10.471 0.906 -1.0652 2.5508 -1.7425 11012TIP3 H289611 2.566 10.451 0.884 -1.1897 -1.4412 0.1487 11013TIP3 OH289612 4.020 11.423 10.391 0.1424 0.9375 0.5941 11013TIP3 H189613 3.942 11.378 10.360 0.1049 -0.4418 2.4926 11013TIP3 H289614 4.093 11.376 10.351 0.0658 -0.1762 1.6950 11014TIP3 OH289615 5.020 3.175 2.606 0.5587 0.3513 -0.2861 11014TIP3 H189616 4.934 3.169 2.648 -0.8103 1.8879 -2.6189 11014TIP3 H289617 5.055 3.259 2.635 0.4883 0.5153 -0.6694 11015TIP3 OH289618 11.310 0.686 10.266 0.5084 0.1923 -0.0307 11015TIP3 H189619 11.378 0.696 10.332 1.0856 -0.7265 -0.4587 11015TIP3 H289620 11.243 0.749 10.291 -0.4966 -1.8332 2.9187 11016TIP3 OH289621 9.202 1.540 12.717 0.3562 0.4978 0.1314 11016TIP3 H189622 9.148 1.534 12.795 0.2275 -1.2427 -0.0333 11016TIP3 H289623 9.149 1.499 12.648 0.8644 1.0932 -0.6416 11017TIP3 OH289624 2.434 8.846 12.347 -0.1385 -0.3708 -0.1237 11017TIP3 H189625 2.514 8.833 12.297 0.3066 2.9328 -0.5360 11017TIP3 H289626 2.365 8.807 12.294 0.8068 -0.2356 -1.5050 11018TIP3 OH289627 4.244 10.770 9.363 0.5011 0.0126 -0.0657 11018TIP3 H189628 4.151 10.748 9.370 0.2608 0.5179 -1.4384 11018TIP3 H289629 4.255 10.846 9.420 0.5346 -1.2254 1.6870 11019TIP3 OH289630 8.004 3.679 12.144 0.0212 0.2645 0.2316 11019TIP3 H189631 8.006 3.584 12.132 1.3818 0.2557 0.3674 11019TIP3 H289632 7.935 3.709 12.085 -0.7487 -0.8376 0.5146 11020TIP3 OH289633 0.563 3.076 3.870 -0.0201 0.2358 -0.0094 11020TIP3 H189634 0.625 3.015 3.832 0.8824 1.3861 -0.4339 11020TIP3 H289635 0.479 3.030 3.867 0.4536 -0.5956 -1.2281 11021TIP3 OH289636 11.451 11.626 10.846 -0.2541 0.6410 -0.1053 11021TIP3 H189637 11.480 11.571 10.918 -2.9624 -0.2118 0.4701 11021TIP3 H289638 11.531 11.658 10.806 1.3719 -0.8814 1.7287 11022TIP3 OH289639 3.427 1.513 10.894 -0.5798 -0.1152 0.3640 11022TIP3 H189640 3.406 1.532 10.986 -0.9688 -0.2213 0.2982 11022TIP3 H289641 3.359 1.556 10.844 -1.4488 -1.6046 0.2121 11023TIP3 OH289642 8.004 6.614 4.521 -0.4960 -0.4570 -0.2631 11023TIP3 H189643 8.054 6.595 4.441 -0.5384 1.7477 -0.8649 11023TIP3 H289644 7.969 6.702 4.507 -0.8873 -0.2034 2.0171 11024TIP3 OH289645 7.185 10.611 1.545 0.3848 0.1585 0.2709 11024TIP3 H189646 7.238 10.582 1.619 -0.0110 -1.0206 0.1086 11024TIP3 H289647 7.181 10.535 1.487 -0.5818 0.5751 -0.2364 11025TIP3 OH289648 3.175 4.256 1.257 -0.3506 -0.1359 0.2659 11025TIP3 H189649 3.154 4.231 1.168 -1.4709 1.2520 0.0951 11025TIP3 H289650 3.254 4.311 1.249 -0.9911 0.7663 -0.0055 11026TIP3 OH289651 5.851 4.659 9.997 0.2596 0.5643 -0.0944 11026TIP3 H189652 5.882 4.739 10.041 -1.0881 1.1667 -0.1993 11026TIP3 H289653 5.791 4.619 10.059 1.8599 -1.0921 0.4869 11027TIP3 OH289654 7.467 5.678 9.636 -0.5337 -0.1178 -0.7235 11027TIP3 H189655 7.519 5.754 9.610 -0.9208 0.2798 -0.3463 11027TIP3 H289656 7.376 5.707 9.625 -0.7048 -0.1057 0.6055 11028TIP3 OH289657 10.337 1.661 3.715 0.2046 0.3440 0.7065 11028TIP3 H189658 10.393 1.584 3.710 -0.4162 -0.0594 -0.6896 11028TIP3 H289659 10.258 1.637 3.666 0.0946 1.9443 0.0070 11029TIP3 OH289660 9.238 5.166 1.892 -0.3557 -0.3215 -0.0867 11029TIP3 H189661 9.305 5.157 1.824 -0.0759 -2.8668 0.4522 11029TIP3 H289662 9.158 5.188 1.844 0.4000 0.7673 -0.9226 11030TIP3 OH289663 1.040 1.202 13.083 -0.2602 0.7315 0.1669 11030TIP3 H189664 1.096 1.276 13.105 -0.0976 0.4275 0.7925 11030TIP3 H289665 0.975 1.198 13.154 1.1019 -1.0972 1.3965 11031TIP3 OH289666 7.072 10.211 0.109 -0.2688 -0.0174 -0.1855 11031TIP3 H189667 7.152 10.209 0.162 -1.6516 -1.5111 2.0412 11031TIP3 H289668 7.042 10.120 0.108 -0.8472 0.1239 -2.8287 11032TIP3 OH289669 4.857 10.391 10.140 0.2775 0.2492 0.5326 11032TIP3 H189670 4.896 10.409 10.054 -0.6272 -2.5104 -0.5881 11032TIP3 H289671 4.772 10.434 10.137 0.8599 1.4488 0.6919 11033TIP3 OH289672 6.707 1.959 10.732 0.3448 -0.3507 -0.2138 11033TIP3 H189673 6.798 1.969 10.761 -0.0602 0.1243 0.9147 11033TIP3 H289674 6.715 1.937 10.639 1.5623 1.2667 -0.5440 11034TIP3 OH289675 1.671 0.065 3.163 0.5417 -0.1388 -0.2155 11034TIP3 H189676 1.636 0.067 3.074 -0.0647 -1.7873 -0.0487 11034TIP3 H289677 1.678 0.157 3.188 -1.4271 0.3152 -1.1525 11035TIP3 OH289678 10.833 10.454 13.216 0.0614 0.5170 -0.1737 11035TIP3 H189679 10.756 10.503 13.191 -1.0601 0.1207 2.2480 11035TIP3 H289680 10.874 10.430 13.132 -1.8811 1.5365 -1.4998 11036TIP3 OH289681 3.450 7.092 10.100 0.0006 -0.1073 -0.2879 11036TIP3 H189682 3.400 7.131 10.028 0.7664 0.3311 -0.5845 11036TIP3 H289683 3.410 7.127 10.179 -0.5269 -0.2048 -0.5056 11037TIP3 OH289684 8.288 0.051 8.475 -0.3118 -0.1124 -0.7566 11037TIP3 H189685 8.198 0.018 8.478 -0.2744 -0.1445 0.8862 11037TIP3 H289686 8.339 -0.017 8.518 0.0766 1.1294 0.8261 11038TIP3 OH289687 7.957 5.989 10.413 -0.0877 0.1736 -0.0253 11038TIP3 H189688 7.910 6.072 10.403 0.0091 0.1522 -0.6581 11038TIP3 H289689 7.925 5.934 10.341 1.4457 0.4161 -0.9297 11039TIP3 OH289690 6.256 0.407 9.810 0.0549 -0.4108 0.1832 11039TIP3 H189691 6.228 0.439 9.725 -0.0096 -0.8511 0.0421 11039TIP3 H289692 6.346 0.376 9.796 -0.0220 -0.6555 0.2347 11040TIP3 OH289693 3.419 11.154 1.679 -0.2163 0.6231 0.2889 11040TIP3 H189694 3.437 11.223 1.743 1.1288 -0.3180 0.9755 11040TIP3 H289695 3.440 11.073 1.725 -1.0721 -0.2122 -0.7439 11041TIP3 OH289696 9.538 9.683 9.838 -0.2088 -0.1394 0.0008 11041TIP3 H189697 9.539 9.777 9.856 -0.1268 -0.4323 1.7227 11041TIP3 H289698 9.475 9.647 9.901 -0.7876 -1.1714 -1.1146 11042TIP3 OH289699 3.538 6.871 11.077 -0.0604 -0.1641 0.0010 11042TIP3 H189700 3.617 6.876 11.131 -0.1843 1.2550 0.0996 11042TIP3 H289701 3.513 6.779 11.079 2.0039 -0.7810 -0.6492 11043TIP3 OH289702 3.688 10.485 12.424 -0.2178 0.2048 -0.7721 11043TIP3 H189703 3.673 10.541 12.348 0.6665 0.0991 -1.0412 11043TIP3 H289704 3.782 10.493 12.441 -0.4467 0.4084 0.4591 11044TIP3 OH289705 1.757 6.635 10.252 0.6213 -0.0537 0.2375 11044TIP3 H189706 1.691 6.662 10.316 1.3535 -1.4789 1.6553 11044TIP3 H289707 1.836 6.683 10.276 0.4128 0.8811 -0.8399 11045TIP3 OH289708 1.705 3.258 9.729 -0.4080 -0.0986 -0.6442 11045TIP3 H189709 1.795 3.235 9.755 -0.5191 -0.8712 -0.9093 11045TIP3 H289710 1.677 3.185 9.674 -0.7176 0.7940 -1.7044 11046TIP3 OH289711 6.292 2.932 2.654 0.0003 -0.5387 0.2897 11046TIP3 H189712 6.231 2.942 2.581 0.4064 -0.0269 0.0212 11046TIP3 H289713 6.375 2.908 2.613 0.4632 0.6429 0.5029 11047TIP3 OH289714 0.988 1.371 9.656 -0.1263 0.5675 0.5188 11047TIP3 H189715 0.944 1.347 9.574 2.4449 -0.5197 -0.6422 11047TIP3 H289716 0.974 1.296 9.713 -2.0904 1.4067 1.2462 11048TIP3 OH289717 6.728 7.453 12.244 -0.1475 0.7308 0.4698 11048TIP3 H189718 6.691 7.401 12.315 1.7708 0.7103 1.5146 11048TIP3 H289719 6.666 7.442 12.172 -1.8021 0.2019 1.8982 11049TIP3 OH289720 1.203 1.858 10.209 -0.7720 -0.0807 -0.4406 11049TIP3 H189721 1.144 1.923 10.169 -0.2226 -0.2005 -1.4775 11049TIP3 H289722 1.291 1.889 10.187 -0.4879 -0.7196 -0.2147 11050TIP3 OH289723 5.833 8.410 11.557 0.0764 -0.0587 0.0940 11050TIP3 H189724 5.886 8.487 11.538 -1.1614 1.4500 2.2963 11050TIP3 H289725 5.879 8.367 11.629 1.1870 -1.9310 -1.6289 11051TIP3 OH289726 6.322 10.273 0.489 -0.0743 0.2157 0.4147 11051TIP3 H189727 6.360 10.208 0.548 -0.7724 -0.3802 0.2117 11051TIP3 H289728 6.398 10.314 0.447 0.3558 -1.1411 -0.1722 11052TIP3 OH289729 5.472 7.800 10.824 0.7992 0.2229 0.1426 11052TIP3 H189730 5.540 7.738 10.851 -0.1011 -0.7625 0.2278 11052TIP3 H289731 5.422 7.818 10.904 0.7347 0.6449 0.0109 11053TIP3 OH289732 8.414 5.578 9.047 0.0465 0.9485 0.0310 11053TIP3 H189733 8.386 5.499 9.000 -0.7818 1.1884 0.1000 11053TIP3 H289734 8.503 5.558 9.076 -0.1593 0.0292 0.0731 11054TIP3 OH289735 9.794 3.044 9.683 -0.0494 0.8818 0.4280 11054TIP3 H189736 9.821 3.046 9.775 0.4267 1.5110 0.2815 11054TIP3 H289737 9.704 3.075 9.683 -0.1248 0.6664 0.7067 11055TIP3 OH289738 7.047 1.405 9.084 -0.1391 -0.1862 -0.2957 11055TIP3 H189739 6.963 1.416 9.129 -0.0920 2.1083 -0.6519 11055TIP3 H289740 7.113 1.406 9.153 -0.3096 -0.9846 -0.1054 11056TIP3 OH289741 11.403 10.534 10.269 0.0284 0.0030 -0.0691 11056TIP3 H189742 11.372 10.480 10.342 -1.0992 1.7564 0.8194 11056TIP3 H289743 11.373 10.489 10.191 -0.4043 -0.9288 0.6172 11057TIP3 OH289744 1.077 2.476 13.417 -0.0869 -0.0015 -0.3577 11057TIP3 H189745 1.102 2.495 13.508 0.0072 -1.1562 -0.1154 11057TIP3 H289746 1.143 2.519 13.364 -0.8542 1.7687 0.0544 11058TIP3 OH289747 0.546 0.243 10.659 0.5558 -0.1666 0.7316 11058TIP3 H189748 0.607 0.275 10.725 0.7445 -1.3784 1.1745 11058TIP3 H289749 0.588 0.164 10.624 -0.0697 -0.1788 -0.0301 11059TIP3 OH289750 8.255 3.348 12.493 0.5336 0.3804 -0.6509 11059TIP3 H189751 8.164 3.320 12.501 0.1448 1.5114 -0.7917 11059TIP3 H289752 8.279 3.324 12.403 0.7091 -0.8131 -0.2931 11060TIP3 OH289753 11.630 3.724 8.060 0.2474 -0.2505 0.0004 11060TIP3 H189754 11.563 3.661 8.034 1.9563 -1.9905 -0.4423 11060TIP3 H289755 11.605 3.806 8.017 -0.8431 -1.2023 -1.2349 11061TIP3 OH289756 5.386 7.449 0.972 -0.2559 -0.1686 0.2810 11061TIP3 H189757 5.429 7.505 0.907 1.3795 1.2332 2.4468 11061TIP3 H289758 5.296 7.483 0.977 -1.0436 -1.5421 -2.5132 11062TIP3 OH289759 2.429 6.561 2.696 0.9212 -0.3384 0.1940 11062TIP3 H189760 2.413 6.468 2.712 0.1429 -1.0289 -3.5626 11062TIP3 H289761 2.524 6.571 2.700 1.1334 -1.6990 -0.8385 11063TIP3 OH289762 10.264 2.675 10.788 -0.6267 -0.3141 -0.1586 11063TIP3 H189763 10.172 2.702 10.779 -0.0567 1.4766 -1.0789 11063TIP3 H289764 10.290 2.708 10.874 -0.8667 -0.8714 0.1263 11064TIP3 OH289765 10.275 11.456 10.076 -0.3338 0.5606 -0.0902 11064TIP3 H189766 10.306 11.368 10.096 -0.5115 0.7522 1.0908 11064TIP3 H289767 10.184 11.443 10.047 -1.0533 0.4886 2.0004 11065TIP3 OH289768 2.390 7.484 9.406 0.3468 -0.9511 -0.3855 11065TIP3 H189769 2.433 7.568 9.422 1.7235 -1.5806 -0.5773 11065TIP3 H289770 2.352 7.494 9.319 -3.2152 0.8895 1.1767 11066TIP3 OH289771 0.059 11.017 11.727 0.3155 0.8699 -0.5455 11066TIP3 H189772 -0.017 11.075 11.730 -1.5624 -1.3917 3.0533 11066TIP3 H289773 0.039 10.956 11.655 -1.0170 0.6953 -0.0611 11067TIP3 OH289774 10.433 1.914 0.943 -0.8056 0.2404 0.4364 11067TIP3 H189775 10.352 1.956 0.973 -1.3191 -0.2424 -0.2179 11067TIP3 H289776 10.403 1.849 0.879 0.0293 -0.5468 0.8213 11068TIP3 OH289777 10.950 11.441 10.603 0.0569 0.3487 -0.0197 11068TIP3 H189778 10.996 11.362 10.631 0.3999 0.4829 -0.1924 11068TIP3 H289779 11.019 11.497 10.566 -0.4829 -0.1558 -1.9108 11069TIP3 OH289780 5.158 5.729 11.033 0.1304 0.4427 0.2623 11069TIP3 H189781 5.196 5.647 11.064 0.1360 0.1949 -0.3755 11069TIP3 H289782 5.216 5.797 11.067 1.9485 0.0174 -1.7411 11070TIP3 OH289783 1.421 8.383 12.654 0.3995 0.2169 0.1538 11070TIP3 H189784 1.421 8.478 12.664 -0.6969 0.2181 0.2917 11070TIP3 H289785 1.426 8.369 12.559 0.6973 0.4089 0.1410 11071TIP3 OH289786 0.543 3.150 11.898 0.6155 -0.3411 -0.3778 11071TIP3 H189787 0.588 3.119 11.977 1.3080 1.9543 0.2105 11071TIP3 H289788 0.612 3.161 11.834 -0.0672 -3.1847 -1.7672 11072TIP3 OH289789 1.186 11.208 0.408 -0.0487 0.0006 0.2990 11072TIP3 H189790 1.163 11.283 0.353 3.0643 0.1103 -1.0499 11072TIP3 H289791 1.165 11.131 0.355 2.4004 0.1024 -0.9762 11073TIP3 OH289792 7.975 2.101 11.615 -0.1059 -0.0536 -0.1712 11073TIP3 H189793 7.948 2.131 11.529 -1.4623 1.1255 0.6229 11073TIP3 H289794 8.016 2.177 11.656 -0.9417 -0.1030 0.8077 11074TIP3 OH289795 0.638 5.163 1.523 0.2249 0.8885 0.1760 11074TIP3 H189796 0.579 5.111 1.577 0.1406 3.4503 2.7873 11074TIP3 H289797 0.585 5.188 1.447 -0.1111 -1.6163 -0.4835 11075TIP3 OH289798 0.209 3.127 12.097 0.4680 -0.9009 -0.2262 11075TIP3 H189799 0.191 3.054 12.156 0.3234 -0.5234 0.2035 11075TIP3 H289800 0.257 3.088 12.025 -0.6702 -1.6411 -0.6070 11076TIP3 OH289801 9.959 0.651 13.452 0.0923 0.1450 -0.7289 11076TIP3 H189802 9.973 0.650 13.547 -2.8809 -1.2639 -0.1921 11076TIP3 H289803 10.004 0.730 13.422 1.0751 0.6569 1.8392 11077TIP3 OH289804 4.407 2.096 1.075 0.6467 0.7236 0.1549 11077TIP3 H189805 4.480 2.070 1.018 0.8604 -1.8166 1.4211 11077TIP3 H289806 4.448 2.140 1.149 0.7624 0.6238 0.1501 11078TIP3 OH289807 7.896 3.723 9.742 0.3279 -0.3203 -0.7728 11078TIP3 H189808 7.844 3.655 9.783 -1.9981 0.9780 -1.4109 11078TIP3 H289809 7.926 3.779 9.814 -1.4040 0.3738 -0.5355 11079TIP3 OH289810 2.748 8.663 10.555 -0.2237 -0.0290 -0.3537 11079TIP3 H189811 2.807 8.731 10.522 -0.2635 1.3114 2.0998 11079TIP3 H289812 2.664 8.707 10.566 -0.6258 -0.8519 -0.0368 11080TIP3 OH289813 10.593 4.092 10.427 0.3658 0.3691 0.1420 11080TIP3 H189814 10.673 4.096 10.480 -0.0824 0.7842 0.8057 11080TIP3 H289815 10.621 4.054 10.344 1.2701 0.5828 0.3380 11081TIP3 OH289816 2.254 6.669 3.852 0.1807 -0.4581 -0.3960 11081TIP3 H189817 2.165 6.654 3.885 -0.2946 -0.2002 -1.5118 11081TIP3 H289818 2.308 6.673 3.930 -0.6831 -1.3305 0.2773 11082TIP3 OH289819 0.235 2.556 1.520 0.6861 0.2066 0.2488 11082TIP3 H189820 0.231 2.509 1.603 -1.3106 -0.1738 -0.0084 11082TIP3 H289821 0.260 2.490 1.455 -2.8477 -0.8826 -0.2429 11083TIP3 OH289822 11.312 8.073 0.963 0.1122 0.0330 -0.3510 11083TIP3 H189823 11.403 8.103 0.965 -0.4737 1.9576 -0.4656 11083TIP3 H289824 11.292 8.060 0.870 -0.1678 1.1463 -0.4625 11084TIP3 OH289825 2.101 2.281 9.515 0.1721 0.4058 -0.3179 11084TIP3 H189826 2.047 2.355 9.541 -1.6038 -0.9792 0.1242 11084TIP3 H289827 2.190 2.316 9.512 -0.5141 2.3638 0.5765 11085TIP3 OH289828 9.925 7.963 0.677 0.3301 -0.8438 0.2760 11085TIP3 H189829 9.970 7.890 0.634 1.3245 -1.3747 2.1150 11085TIP3 H289830 9.845 7.924 0.713 -0.3432 -0.4688 -0.7591 11086TIP3 OH289831 9.006 0.248 11.050 0.3703 0.5929 -0.7499 11086TIP3 H189832 8.920 0.284 11.072 1.0499 1.5677 0.4446 11086TIP3 H289833 9.020 0.273 10.958 -1.0689 -0.5435 -1.3074 11087TIP3 OH289834 2.882 5.149 11.643 0.2771 -0.2448 -0.3841 11087TIP3 H189835 2.809 5.089 11.661 0.7564 -0.7642 -0.1676 11087TIP3 H289836 2.842 5.236 11.651 0.0369 -0.4700 1.4389 11088TIP3 OH289837 1.289 4.032 1.782 -0.3585 0.6701 0.0651 11088TIP3 H189838 1.209 4.079 1.806 0.1210 1.3655 0.3359 11088TIP3 H289839 1.356 4.068 1.840 0.8328 2.3698 -2.2260 11089TIP3 OH289840 11.090 8.591 12.717 -0.0705 -0.5976 -0.0460 11089TIP3 H189841 11.081 8.685 12.699 3.1038 -0.5643 -2.2180 11089TIP3 H289842 11.045 8.548 12.644 1.3420 -0.6646 -0.9055 11090TIP3 OH289843 0.326 4.250 9.302 0.3469 0.1150 0.7824 11090TIP3 H189844 0.372 4.334 9.309 0.2955 0.2867 -0.7065 11090TIP3 H289845 0.393 4.189 9.270 -0.5815 0.5775 -2.3510 11091TIP3 OH289846 6.277 3.983 4.730 -0.6725 -0.2930 0.0712 11091TIP3 H189847 6.278 3.891 4.757 -2.2071 -0.7234 -1.1986 11091TIP3 H289848 6.185 4.002 4.713 -0.8023 2.2683 2.7163 11092TIP3 OH289849 10.564 3.722 13.480 0.0615 -0.2325 0.2843 11092TIP3 H189850 10.494 3.732 13.544 -0.3871 -1.2079 -0.0409 11092TIP3 H289851 10.637 3.686 13.531 0.7288 1.7562 0.8477 11093TIP3 OH289852 2.092 7.837 11.243 -0.4673 0.1430 0.2079 11093TIP3 H189853 2.148 7.912 11.262 1.5253 -0.7781 -1.6209 11093TIP3 H289854 2.094 7.830 11.147 -2.2792 -1.0259 0.2147 11094TIP3 OH289855 9.227 3.627 3.052 0.6282 -0.1100 0.1801 11094TIP3 H189856 9.283 3.697 3.085 -1.1606 1.9863 -0.9883 11094TIP3 H289857 9.151 3.626 3.110 0.4325 -0.7761 -0.0696 11095TIP3 OH289858 0.108 1.667 13.280 -0.3939 0.2394 0.0836 11095TIP3 H189859 0.043 1.718 13.231 -0.6202 -1.2006 -1.1837 11095TIP3 H289860 0.174 1.645 13.215 1.3359 1.5303 1.3105 11096TIP3 OH289861 2.715 1.396 0.257 -0.2504 0.1154 0.2475 11096TIP3 H189862 2.720 1.474 0.313 2.4192 -2.0311 3.3838 11096TIP3 H289863 2.806 1.372 0.240 -0.9865 -1.0015 -2.7878 11097TIP3 OH289864 8.805 4.849 9.504 -0.6627 0.1886 -0.2492 11097TIP3 H189865 8.862 4.825 9.577 0.7223 1.1083 -0.9646 11097TIP3 H289866 8.850 4.814 9.427 -0.2227 2.2292 -0.9965 11098TIP3 OH289867 11.103 1.136 10.187 -0.9987 0.3744 -0.1000 11098TIP3 H189868 11.189 1.097 10.199 -2.6285 -3.0019 2.6022 11098TIP3 H289869 11.093 1.143 10.092 1.8526 -0.0009 -0.5073 11099TIP3 OH289870 5.497 5.046 1.494 0.4276 -0.3826 -0.4590 11099TIP3 H189871 5.579 5.021 1.453 -0.8517 0.2361 -3.6996 11099TIP3 H289872 5.436 4.976 1.469 -0.5955 0.4010 -0.2049 11100TIP3 OH289873 10.760 6.823 10.595 -0.0583 0.2405 -0.4910 11100TIP3 H189874 10.743 6.891 10.660 1.3669 -0.2962 0.4835 11100TIP3 H289875 10.673 6.798 10.563 -0.8084 0.4741 1.2533 11101TIP3 OH289876 8.463 5.766 0.271 0.3688 0.3894 0.5927 11101TIP3 H189877 8.389 5.824 0.253 0.4448 0.7996 1.5477 11101TIP3 H289878 8.483 5.780 0.364 1.3438 -0.0643 0.4670 11102TIP3 OH289879 1.299 6.805 9.894 0.6849 0.0063 -0.7063 11102TIP3 H189880 1.205 6.790 9.896 0.6290 0.3574 0.7058 11102TIP3 H289881 1.337 6.718 9.888 0.2653 -0.1985 -0.4503 11103TIP3 OH289882 6.756 0.810 11.754 0.1512 0.2528 -0.3313 11103TIP3 H189883 6.804 0.871 11.811 1.4136 -0.9605 -0.0311 11103TIP3 H289884 6.685 0.777 11.808 0.0157 0.7595 -0.1944 11104TIP3 OH289885 2.438 2.328 12.151 -0.0864 0.0682 0.2003 11104TIP3 H189886 2.382 2.259 12.187 -1.6844 0.3117 -1.6563 11104TIP3 H289887 2.516 2.328 12.208 -1.3337 -1.2327 2.0304 11105TIP3 OH289888 6.219 2.509 12.961 -0.5416 -0.1440 -0.0081 11105TIP3 H189889 6.249 2.418 12.949 -0.1079 -0.0730 0.4682 11105TIP3 H289890 6.124 2.503 12.964 -0.6015 -0.3644 -1.6827 11106TIP3 OH289891 3.271 2.125 10.510 -0.3451 -0.4794 0.2491 11106TIP3 H189892 3.271 2.218 10.489 -0.5508 -0.5850 -0.2226 11106TIP3 H289893 3.345 2.115 10.571 -1.4190 0.2967 1.7309 11107TIP3 OH289894 5.828 3.430 11.418 0.8747 -0.1236 -0.6930 11107TIP3 H189895 5.850 3.346 11.378 2.0625 0.4005 -1.1968 11107TIP3 H289896 5.800 3.485 11.345 0.7907 0.1234 -0.4771 11108TIP3 OH289897 0.517 0.733 4.587 0.1042 -0.1741 -0.5905 11108TIP3 H189898 0.464 0.673 4.534 -0.8064 -1.4743 1.6492 11108TIP3 H289899 0.604 0.694 4.588 -0.3951 -1.3107 0.5513 11109TIP3 OH289900 7.115 1.337 2.093 0.2697 -0.1857 -0.4034 11109TIP3 H189901 7.200 1.369 2.063 0.3734 -1.6411 -1.8098 11109TIP3 H289902 7.107 1.371 2.182 2.1751 0.2294 -0.3369 11110TIP3 OH289903 0.599 7.309 4.532 -0.4279 0.1432 -0.0179 11110TIP3 H189904 0.514 7.353 4.534 -0.1618 0.6798 -0.2331 11110TIP3 H289905 0.583 7.224 4.572 -0.9375 0.4722 0.5038 11111TIP3 OH289906 7.749 3.248 0.779 0.0321 -0.2437 -0.2137 11111TIP3 H189907 7.826 3.302 0.766 -0.4906 0.0762 -2.3040 11111TIP3 H289908 7.783 3.160 0.794 0.8265 0.2521 1.0344 11112TIP3 OH289909 9.026 11.272 12.005 -0.2303 -0.6820 0.4512 11112TIP3 H189910 9.002 11.179 12.003 -1.0893 -0.5322 2.1853 11112TIP3 H289911 8.946 11.317 12.033 0.7728 0.3207 1.8438 11113TIP3 OH289912 1.053 4.459 2.009 0.6811 0.6487 -0.0057 11113TIP3 H189913 1.123 4.405 2.045 0.8314 -0.8203 -2.3249 11113TIP3 H289914 0.978 4.443 2.067 1.5164 0.1932 0.9828 11114TIP3 OH289915 10.663 4.459 8.711 0.3176 0.0582 -0.2552 11114TIP3 H189916 10.586 4.507 8.680 0.6189 0.7835 0.0914 11114TIP3 H289917 10.666 4.380 8.656 -1.1638 -0.4228 0.3040 11115TIP3 OH289918 10.607 0.166 9.571 0.2976 0.2628 0.7004 11115TIP3 H189919 10.516 0.146 9.595 -0.9592 1.4071 -2.5894 11115TIP3 H289920 10.633 0.094 9.513 1.3865 0.1769 1.2642 11116TIP3 OH289921 9.248 11.469 1.706 0.2505 -0.0425 0.1302 11116TIP3 H189922 9.311 11.470 1.634 -1.2939 -1.5091 -1.2986 11116TIP3 H289923 9.188 11.541 1.687 0.1508 -0.0951 0.2415 11117TIP3 OH289924 10.303 3.842 4.872 -0.6386 -0.5333 0.0979 11117TIP3 H189925 10.333 3.789 4.946 -2.1939 -1.6525 -0.0256 11117TIP3 H289926 10.376 3.901 4.854 -0.3243 0.0335 2.7505 11118TIP3 OH289927 7.323 4.881 2.356 -0.5176 0.1204 -0.5560 11118TIP3 H189928 7.402 4.829 2.374 -0.2370 0.0030 -2.0086 11118TIP3 H289929 7.275 4.881 2.439 -0.2326 -1.9670 -0.3370 11119TIP3 OH289930 3.840 1.693 13.054 -0.2386 -0.2446 0.8031 11119TIP3 H189931 3.819 1.744 13.132 -0.2276 1.7768 -0.4383 11119TIP3 H289932 3.757 1.686 13.007 0.3963 1.9928 -0.8538 11120TIP3 OH289933 8.515 6.341 9.907 -0.3408 -0.0365 0.1188 11120TIP3 H189934 8.485 6.348 9.997 -0.7069 -0.1421 0.0059 11120TIP3 H289935 8.574 6.415 9.895 1.7885 -1.4319 1.2373 11121TIP3 OH289936 7.294 10.838 1.932 -0.1397 0.0568 -0.8039 11121TIP3 H189937 7.225 10.844 1.998 -1.1274 1.6945 -1.9158 11121TIP3 H289938 7.259 10.885 1.856 0.9885 -1.6589 -2.5004 11122TIP3 OH289939 8.762 8.644 12.406 -0.0153 0.1737 0.7033 11122TIP3 H189940 8.853 8.661 12.430 -0.1395 -0.0900 1.3885 11122TIP3 H289941 8.711 8.700 12.464 -0.3393 -0.7645 1.3344 11123TIP3 OH289942 8.178 4.531 13.585 0.6466 -0.0342 -0.3802 11123TIP3 H189943 8.126 4.479 13.523 -0.8755 0.8113 0.1333 11123TIP3 H289944 8.214 4.467 13.646 0.0806 -0.6270 -0.6567 11124TIP3 OH289945 7.326 7.711 11.484 -0.0095 -0.2637 0.1506 11124TIP3 H189946 7.290 7.760 11.558 0.5882 -0.0552 0.3078 11124TIP3 H289947 7.419 7.702 11.504 -0.2420 -2.1689 0.5267 11125TIP3 OH289948 10.528 0.833 12.024 -0.1009 -0.3700 -0.5633 11125TIP3 H189949 10.612 0.797 11.999 0.6154 0.4560 0.5404 11125TIP3 H289950 10.527 0.922 11.988 -0.5311 -0.4035 -0.6465 11126TIP3 OH289951 1.121 10.898 2.815 0.5563 -0.4967 -0.2454 11126TIP3 H189952 1.055 10.876 2.881 2.5502 0.5507 2.2831 11126TIP3 H289953 1.102 10.989 2.793 0.4290 -0.5714 -0.4444 11127TIP3 OH289954 1.321 11.296 4.633 -0.3432 -0.1445 -0.1593 11127TIP3 H189955 1.277 11.372 4.596 0.3445 -0.6931 -2.1952 11127TIP3 H289956 1.399 11.331 4.675 -1.0310 0.4631 0.6528 11128TIP3 OH289957 3.200 3.660 4.231 -0.2097 0.1241 -0.2512 11128TIP3 H189958 3.203 3.733 4.293 -1.6239 0.4682 -0.5482 11128TIP3 H289959 3.278 3.672 4.177 0.3677 0.5482 0.6497 11129TIP3 OH289960 1.809 6.939 11.287 -0.1162 0.1657 -0.0293 11129TIP3 H189961 1.730 6.992 11.289 1.1825 2.1656 1.1413 11129TIP3 H289962 1.837 6.932 11.378 0.9834 -0.6199 -0.3974 11130TIP3 OH289963 0.815 5.611 1.088 0.2801 -0.3875 -0.3934 11130TIP3 H189964 0.770 5.527 1.073 -2.7558 0.7412 1.3583 11130TIP3 H289965 0.860 5.599 1.172 -1.1487 0.0229 0.4678 11131TIP3 OH289966 4.395 5.209 11.079 0.8961 0.8071 -0.7010 11131TIP3 H189967 4.456 5.226 11.008 0.8198 0.0559 -0.9621 11131TIP3 H289968 4.309 5.227 11.041 0.5421 -2.5604 -1.8843 11132TIP3 OH289969 4.320 4.386 1.034 0.3675 -0.4114 0.4927 11132TIP3 H189970 4.343 4.436 1.112 -1.1056 -2.4951 2.4003 11132TIP3 H289971 4.389 4.321 1.026 1.7876 1.2166 -1.4431 11133TIP3 OH289972 5.702 3.552 1.109 0.4717 0.1741 0.5014 11133TIP3 H189973 5.620 3.599 1.094 0.0304 -0.7500 -0.0508 11133TIP3 H289974 5.688 3.466 1.070 2.1436 0.4009 -0.7342 11134TIP3 OH289975 9.453 4.897 10.857 0.2061 0.3563 0.3702 11134TIP3 H189976 9.543 4.888 10.889 -0.1398 -0.4383 1.1882 11134TIP3 H289977 9.401 4.843 10.917 -0.8418 0.9303 0.0074 11135TIP3 OH289978 10.356 2.564 12.289 0.2906 -0.2447 -0.0702 11135TIP3 H189979 10.327 2.477 12.261 -0.1747 -0.0558 -0.1912 11135TIP3 H289980 10.385 2.551 12.379 -1.8093 -0.1290 0.6762 11136TIP3 OH289981 2.841 3.959 0.624 -0.8338 0.1055 0.0432 11136TIP3 H189982 2.920 3.990 0.580 0.2891 -0.8258 1.2989 11136TIP3 H289983 2.842 3.864 0.611 -2.0279 0.1319 -0.3437 11137TIP3 OH289984 8.907 8.794 4.346 -0.3406 0.0544 -0.0147 11137TIP3 H189985 8.989 8.765 4.384 1.0396 -1.2848 -3.5642 11137TIP3 H289986 8.907 8.889 4.358 2.5028 0.2833 -1.1069 11138TIP3 OH289987 8.262 2.522 10.444 -0.1622 0.2335 0.3275 11138TIP3 H189988 8.333 2.585 10.430 -0.7521 0.6597 -0.8956 11138TIP3 H289989 8.243 2.528 10.538 -0.8331 2.5829 0.1038 11139TIP3 OH289990 8.787 0.802 4.431 -0.3279 0.6280 -0.0313 11139TIP3 H189991 8.828 0.886 4.410 -0.4677 1.5132 2.8682 11139TIP3 H289992 8.854 0.737 4.411 0.6177 1.6166 -0.1564 11140TIP3 OH289993 11.473 3.964 0.045 -0.1590 -0.2439 -0.1674 11140TIP3 H189994 11.480 3.932 -0.044 0.2305 -0.0755 -0.2007 11140TIP3 H289995 11.551 4.019 0.057 -0.1488 -0.3542 0.3088 11141TIP3 OH289996 11.037 0.030 0.077 -0.3221 0.1656 0.4976 11141TIP3 H189997 11.111 -0.011 0.033 -0.7565 -0.5337 0.4180 11141TIP3 H289998 11.071 0.054 0.163 -0.4075 -1.5283 1.0362 11142TIP3 OH289999 0.190 10.353 10.812 -0.6161 -0.0363 -0.7363 11142TIP3 H190000 0.227 10.425 10.760 -0.9086 -0.3730 -1.4157 11142TIP3 H290001 0.096 10.365 10.807 -0.6748 1.6030 2.0914 11143TIP3 OH290002 0.409 3.107 9.397 0.3480 0.4261 -0.4779 11143TIP3 H190003 0.314 3.106 9.406 0.3378 -1.9929 -0.1513 11143TIP3 H290004 0.424 3.124 9.304 -0.4286 0.1783 -0.6569 11144TIP3 OH290005 10.854 9.126 2.448 -0.5066 0.3086 -0.2823 11144TIP3 H190006 10.915 9.083 2.509 -0.1202 -0.6785 -1.3216 11144TIP3 H290007 10.874 9.087 2.363 -1.5165 1.1404 -0.9271 11145TIP3 OH290008 6.410 8.831 4.773 0.0999 0.1800 -0.3982 11145TIP3 H190009 6.364 8.910 4.744 -0.3405 0.4008 0.8337 11145TIP3 H290010 6.349 8.760 4.753 0.2272 0.2126 -0.9223 11146TIP3 OH290011 0.515 11.594 8.297 0.3019 0.2718 -0.0912 11146TIP3 H190012 0.475 11.582 8.383 0.1468 0.7226 -0.0996 11146TIP3 H290013 0.458 11.546 8.237 1.0864 -1.1068 0.2121 11147TIP3 OH290014 6.564 9.936 3.625 0.1960 0.6186 0.1517 11147TIP3 H190015 6.639 9.897 3.581 0.4891 1.0740 0.2385 11147TIP3 H290016 6.573 9.910 3.717 0.4066 0.9117 0.2147 11148TIP3 OH290017 11.318 0.968 9.066 0.2105 0.2992 0.3378 11148TIP3 H190018 11.231 0.931 9.048 0.5711 -0.6855 0.5686 11148TIP3 H290019 11.373 0.935 8.994 0.5742 0.2494 0.6390 11149TIP3 OH290020 10.615 8.123 9.928 -0.3586 -0.0153 0.1843 11149TIP3 H190021 10.671 8.045 9.926 0.6167 0.6244 1.1683 11149TIP3 H290022 10.571 8.123 9.844 0.0464 -1.3252 -0.0570 11150TIP3 OH290023 0.043 6.753 9.200 -0.6419 0.3100 0.5590 11150TIP3 H190024 0.002 6.701 9.270 -1.1542 0.7951 0.6264 11150TIP3 H290025 0.040 6.843 9.233 -0.2709 0.4535 0.1994 11151TIP3 OH290026 9.419 4.496 1.149 -0.5681 0.3565 -0.5309 11151TIP3 H190027 9.369 4.455 1.220 -0.9491 0.8613 -0.4959 11151TIP3 H290028 9.404 4.590 1.161 1.5465 0.6375 0.3293 11152TIP3 OH290029 8.418 2.754 12.923 0.4493 0.6553 -0.0946 11152TIP3 H190030 8.445 2.679 12.870 1.4443 2.1029 -1.7336 11152TIP3 H290031 8.500 2.799 12.944 -0.0890 1.0475 1.2928 11153TIP3 OH290032 0.846 1.487 11.044 -0.3273 0.1327 -0.2442 11153TIP3 H190033 0.890 1.571 11.058 3.0257 -1.3293 -1.0587 11153TIP3 H290034 0.788 1.477 11.119 3.1020 0.8730 2.7736 11154TIP3 OH290035 0.001 1.157 1.730 0.6728 0.2889 0.7278 11154TIP3 H190036 0.070 1.219 1.751 1.8642 0.0346 -2.0070 11154TIP3 H290037 0.038 1.072 1.753 2.2923 -0.0715 -2.5631 11155TIP3 OH290038 6.777 2.651 1.041 -0.0809 0.3907 0.1360 11155TIP3 H190039 6.741 2.602 0.968 0.3973 3.2702 -2.2255 11155TIP3 H290040 6.707 2.652 1.107 -2.1246 1.0038 -1.9310 11156TIP3 OH290041 4.701 5.906 3.594 0.0662 -0.0661 -0.3979 11156TIP3 H190042 4.694 5.913 3.689 0.2366 2.2813 -0.5006 11156TIP3 H290043 4.721 5.995 3.565 1.0403 -0.9253 -2.5595 11157TIP3 OH290044 10.400 1.314 8.799 -0.1905 0.3392 -0.3024 11157TIP3 H190045 10.344 1.267 8.861 -1.5976 -0.5885 -2.1662 11157TIP3 H290046 10.409 1.255 8.725 -3.1592 3.2326 -3.4006 11158TIP3 OH290047 1.863 5.114 8.943 -0.7090 -0.0861 0.4491 11158TIP3 H190048 1.838 5.206 8.947 0.2444 0.1691 0.8658 11158TIP3 H290049 1.784 5.069 8.914 -0.6198 1.0963 -1.9377 11159TIP3 OH290050 3.546 2.045 1.169 0.2308 -0.5604 -0.2161 11159TIP3 H190051 3.534 2.125 1.220 0.4449 -0.5014 -0.2577 11159TIP3 H290052 3.534 2.071 1.078 1.7023 -0.2785 -0.3534 11160TIP3 OH290053 10.688 8.425 9.721 -0.2332 0.2207 0.3064 11160TIP3 H190054 10.705 8.348 9.667 -0.7097 0.7735 -0.6559 11160TIP3 H290055 10.773 8.446 9.760 -0.3659 -1.5977 1.7127 11161TIP3 OH290056 6.589 8.946 10.282 -0.2148 -0.2227 1.0324 11161TIP3 H190057 6.514 8.936 10.340 -0.7838 0.6522 0.4827 11161TIP3 H290058 6.588 8.868 10.227 0.2999 -1.0311 2.1449 11162TIP3 OH290059 4.182 3.768 3.828 -0.3308 -0.0428 0.7242 11162TIP3 H190060 4.221 3.703 3.768 0.0437 1.6690 -0.9874 11162TIP3 H290061 4.158 3.841 3.771 -2.6969 0.5055 2.2769 11163TIP3 OH290062 3.245 4.804 11.669 0.0040 -0.1358 -0.4255 11163TIP3 H190063 3.271 4.803 11.761 0.4065 1.4792 -0.4890 11163TIP3 H290064 3.310 4.749 11.625 -0.5369 -1.4111 0.3113 11164TIP3 OH290065 7.791 6.102 9.275 -0.3891 -0.0303 0.1758 11164TIP3 H190066 7.706 6.079 9.238 -1.3555 -0.2311 2.4198 11164TIP3 H290067 7.853 6.047 9.227 -1.4080 0.4263 -1.7910 11165TIP3 OH290068 7.693 2.660 11.086 0.1614 0.5651 -0.0936 11165TIP3 H190069 7.650 2.745 11.092 -0.4429 0.1525 2.5888 11165TIP3 H290070 7.665 2.624 11.001 -0.5999 2.4582 -0.6853 11166TIP3 OH290071 9.284 10.089 9.241 0.0775 -0.0694 0.4038 11166TIP3 H190072 9.303 10.043 9.159 0.6382 0.4701 0.2247 11166TIP3 H290073 9.302 10.025 9.309 2.0914 0.2239 0.2251 11167TIP3 OH290074 8.273 3.685 1.189 0.3393 0.2415 0.1351 11167TIP3 H190075 8.330 3.733 1.129 0.2266 1.5997 1.0693 11167TIP3 H290076 8.314 3.697 1.275 1.6738 -3.3801 0.1849 11168TIP3 OH290077 1.761 1.933 13.331 0.1972 -0.4211 0.1296 11168TIP3 H190078 1.774 1.919 13.425 -0.2546 -0.5625 0.1761 11168TIP3 H290079 1.845 1.912 13.291 0.2175 -0.9596 0.4437 11169TIP3 OH290080 10.024 10.206 0.473 -0.1856 -0.6930 0.0041 11169TIP3 H190081 10.088 10.240 0.536 -0.5963 -0.9276 0.5601 11169TIP3 H290082 10.067 10.130 0.434 -0.5556 -1.5730 1.2403 11170TIP3 OH290083 8.141 2.489 3.242 0.0929 -0.0162 0.2484 11170TIP3 H190084 8.182 2.496 3.156 -2.4211 0.4245 -1.0122 11170TIP3 H290085 8.185 2.556 3.295 2.3783 -0.9788 -0.3469 11171TIP3 OH290086 9.153 0.676 12.797 0.0034 -0.0445 -0.9882 11171TIP3 H190087 9.068 0.713 12.774 0.6270 1.1501 -1.4873 11171TIP3 H290088 9.156 0.679 12.892 -1.0104 -1.3075 -0.8908 11172TIP3 OH290089 8.129 5.615 10.201 0.6953 -0.1425 -0.3343 11172TIP3 H190090 8.139 5.530 10.157 0.5008 0.7161 -2.1411 11172TIP3 H290091 8.105 5.593 10.290 0.0300 -1.9997 -0.9238 11173TIP3 OH290092 6.059 10.322 2.446 -0.4018 -0.2202 -0.6667 11173TIP3 H190093 5.970 10.331 2.480 0.0743 1.1955 0.3210 11173TIP3 H290094 6.105 10.270 2.512 -0.3292 -0.3782 -0.8408 11174TIP3 OH290095 6.883 6.464 0.447 0.1791 0.2363 -0.0245 11174TIP3 H190096 6.933 6.394 0.405 -0.0845 0.1581 -0.2072 11174TIP3 H290097 6.792 6.440 0.434 0.0898 0.2225 0.5669 11175TIP3 OH290098 3.452 8.449 9.502 0.3498 -0.2910 -0.1926 11175TIP3 H190099 3.435 8.355 9.507 2.0661 -0.6581 -0.6068 11175TIP3 H290100 3.515 8.466 9.572 0.5207 0.4254 -0.5079 11176TIP3 OH290101 9.826 5.314 12.759 0.3333 0.1318 0.6627 11176TIP3 H190102 9.748 5.272 12.795 -0.4158 -0.8888 -1.9355 11176TIP3 H290103 9.821 5.405 12.790 -2.1824 0.2259 0.1488 11177TIP3 OH290104 1.049 0.181 12.444 -0.0065 -0.7138 0.1243 11177TIP3 H190105 1.035 0.197 12.537 0.7765 0.1186 0.1182 11177TIP3 H290106 1.110 0.250 12.417 -0.2902 -0.8928 -1.0243 11178TIP3 OH290107 9.536 4.691 0.517 0.0546 0.2914 0.2934 11178TIP3 H190108 9.532 4.776 0.474 0.0101 -0.2701 -0.8438 11178TIP3 H290109 9.450 4.681 0.559 1.2118 2.3088 3.4903 11179TIP3 OH290110 8.543 5.201 0.716 0.1498 -0.1541 0.4906 11179TIP3 H190111 8.449 5.213 0.731 0.1010 -0.7834 0.6950 11179TIP3 H290112 8.574 5.289 0.692 -0.9764 -0.4476 -2.3800 11180TIP3 OH290113 11.098 0.816 9.065 -0.0527 -0.4429 -0.2303 11180TIP3 H190114 11.003 0.802 9.069 -0.5404 1.2693 -2.8904 11180TIP3 H290115 11.134 0.732 9.038 -1.0106 -0.6770 -0.8079 11181TIP3 OH290116 9.337 7.690 11.500 -0.6925 0.9223 -0.0816 11181TIP3 H190117 9.245 7.668 11.487 -0.5482 1.0723 -1.5927 11181TIP3 H290118 9.375 7.613 11.542 -0.9745 -0.2481 -1.8774 11182TIP3 OH290119 2.068 4.954 1.358 -0.5365 -0.1921 -0.2615 11182TIP3 H190120 2.044 4.869 1.395 -2.7330 0.1081 -0.8245 11182TIP3 H290121 2.013 5.017 1.406 -0.1849 0.7078 -1.0074 11183TIP3 OH290122 2.512 5.489 8.641 0.0436 0.1880 0.6113 11183TIP3 H190123 2.547 5.474 8.729 -0.0775 -0.7826 0.5061 11183TIP3 H290124 2.465 5.572 8.648 1.0066 0.7048 1.1602 11184TIP3 OH290125 1.887 2.061 3.181 0.2431 -0.1057 0.2468 11184TIP3 H190126 1.861 2.098 3.266 -0.3260 1.7516 -0.6835 11184TIP3 H290127 1.806 2.060 3.130 1.1253 1.8391 -1.3136 11185TIP3 OH290128 4.282 8.064 8.815 0.0528 0.4492 -0.1517 11185TIP3 H190129 4.262 8.085 8.906 -4.8971 0.4527 -0.9761 11185TIP3 H290130 4.274 7.969 8.810 0.8993 0.3870 -0.5260 11186TIP3 OH290131 8.439 10.865 12.881 0.2141 -0.7453 -0.1228 11186TIP3 H190132 8.373 10.805 12.915 1.8417 -1.6828 1.5837 11186TIP3 H290133 8.454 10.927 12.953 1.6526 -0.9908 -0.1763 11187TIP3 OH290134 9.993 6.209 11.948 0.0405 -0.1214 0.2405 11187TIP3 H190135 9.941 6.153 11.890 -0.0813 -0.5663 0.7599 11187TIP3 H290136 9.953 6.296 11.940 -0.7492 -0.4444 0.5787 11188TIP3 OH290137 6.999 4.160 10.172 0.2801 -0.4439 0.4473 11188TIP3 H190138 7.070 4.212 10.134 1.2020 -1.9013 0.0898 11188TIP3 H290139 7.008 4.173 10.266 1.2596 -0.8606 0.4292 11189TIP3 OH290140 7.626 3.159 10.071 0.4461 -0.2737 0.4086 11189TIP3 H190141 7.560 3.183 10.006 0.3201 -3.1573 -0.6563 11189TIP3 H290142 7.700 3.217 10.053 -0.2938 0.2592 -1.0425 11190TIP3 OH290143 3.202 6.206 9.885 0.0149 0.4700 -0.4654 11190TIP3 H190144 3.115 6.177 9.857 -0.1036 -0.7170 1.0108 11190TIP3 H290145 3.201 6.196 9.980 0.9778 2.7302 -0.1698 11191TIP3 OH290146 1.859 4.711 1.286 0.1800 -0.4332 0.7823 11191TIP3 H190147 1.857 4.632 1.232 -0.9414 0.8518 -1.2063 11191TIP3 H290148 1.767 4.736 1.294 0.6000 1.5791 -0.1265 11192TIP3 OH290149 11.418 9.881 8.794 -0.0177 -0.0001 -0.1221 11192TIP3 H190150 11.466 9.799 8.802 -1.5937 -0.8830 0.8687 11192TIP3 H290151 11.360 9.882 8.870 -0.7964 1.5201 -0.7003 11193TIP3 OH290152 6.994 4.488 10.105 -0.5001 0.1992 0.5308 11193TIP3 H190153 7.039 4.497 10.189 1.4187 3.3826 -0.6644 11193TIP3 H290154 6.901 4.500 10.126 -0.2043 -0.2723 2.2851 11194TIP3 OH290155 2.424 9.313 0.944 0.4703 0.0523 -0.2102 11194TIP3 H190156 2.513 9.286 0.966 0.6419 0.8608 0.1259 11194TIP3 H290157 2.387 9.237 0.899 1.1032 -0.5387 0.2356 11195TIP3 OH290158 9.196 2.941 9.261 0.4662 0.4454 -0.0680 11195TIP3 H190159 9.131 3.010 9.246 0.2022 0.6038 1.6103 11195TIP3 H290160 9.173 2.872 9.199 -2.1109 -0.0347 1.3067 11196TIP3 OH290161 10.071 3.355 0.926 -0.0619 -0.6014 -0.1800 11196TIP3 H190162 10.151 3.308 0.906 -0.0457 0.1530 -2.1008 11196TIP3 H290163 10.097 3.447 0.927 -0.4494 -0.4747 1.6892 11197TIP3 OH290164 4.082 8.355 11.472 -0.1163 -0.1751 0.2124 11197TIP3 H190165 4.028 8.430 11.496 -1.4270 -0.7378 -0.8297 11197TIP3 H290166 4.045 8.324 11.389 -0.8715 -3.1602 1.5235 11198TIP3 OH290167 0.901 4.309 8.410 0.5357 0.1294 -0.1000 11198TIP3 H190168 0.972 4.309 8.346 1.0436 -0.6506 0.4511 11198TIP3 H290169 0.822 4.292 8.359 1.2290 -3.4157 -0.2482 11199TIP3 OH290170 4.998 7.930 11.793 0.1200 -0.1878 0.6775 11199TIP3 H190171 5.092 7.931 11.810 0.1425 0.7263 0.5659 11199TIP3 H290172 4.958 7.932 11.880 0.2103 -0.0602 0.7177 11200TIP3 OH290173 9.402 4.619 12.377 -0.2111 -0.1083 0.1912 11200TIP3 H190174 9.430 4.528 12.380 0.5887 0.1475 0.8346 11200TIP3 H290175 9.458 4.664 12.440 0.2422 1.0617 -0.9919 11201TIP3 OH290176 2.366 0.554 11.872 -0.2312 -0.0707 -0.0252 11201TIP3 H190177 2.379 0.562 11.967 0.4715 -3.1677 0.2332 11201TIP3 H290178 2.271 0.546 11.861 -0.3323 0.4986 0.3788 11202TIP3 OH290179 5.485 8.648 12.485 0.1115 -0.0331 -0.3650 11202TIP3 H190180 5.391 8.641 12.498 0.0734 -0.9333 -1.0265 11202TIP3 H290181 5.509 8.730 12.528 -0.8430 -0.1863 0.4895 11203TIP3 OH290182 9.274 3.513 9.653 0.0196 -0.6020 0.5671 11203TIP3 H190183 9.195 3.460 9.663 0.6688 -1.6101 0.5022 11203TIP3 H290184 9.310 3.487 9.568 -0.6743 1.3833 -0.4088 11204TIP3 OH290185 9.961 3.177 12.408 -0.5334 -0.2266 0.0392 11204TIP3 H190186 9.942 3.200 12.318 -0.4738 2.1468 0.5766 11204TIP3 H290187 9.989 3.259 12.449 -0.3619 -1.2700 2.1701 11205TIP3 OH290188 6.413 3.788 9.560 0.2217 -0.1132 0.6804 11205TIP3 H190189 6.406 3.877 9.595 -1.8408 0.2343 -0.5020 11205TIP3 H290190 6.348 3.738 9.608 0.5476 -0.7195 0.5003 11206TIP3 OH290191 1.853 10.640 0.504 -0.0222 -0.2010 0.4644 11206TIP3 H190192 1.768 10.672 0.532 -0.4277 -0.0362 -0.8821 11206TIP3 H290193 1.866 10.677 0.417 1.1948 -0.6419 0.4300 11207TIP3 OH290194 10.313 5.996 1.313 -0.2262 0.1485 -0.7374 11207TIP3 H190195 10.253 6.071 1.311 0.9882 1.1648 -0.5638 11207TIP3 H290196 10.262 5.923 1.278 -1.0741 1.3452 -2.1138 11208TIP3 OH290197 5.653 5.244 10.634 -0.1311 0.3258 -0.2124 11208TIP3 H190198 5.609 5.311 10.686 2.1540 0.1157 2.2143 11208TIP3 H290199 5.736 5.284 10.609 -0.4714 -0.1987 -2.3682 11209TIP3 OH290200 4.961 8.074 0.046 -0.3936 0.1244 -0.1509 11209TIP3 H190201 4.903 8.037 0.113 -0.0974 0.9995 0.6125 11209TIP3 H290202 4.987 7.999 -0.008 -2.8727 -0.1974 -1.0292 11210TIP3 OH290203 1.145 0.194 8.612 -0.1119 -0.4782 -0.3507 11210TIP3 H190204 1.061 0.197 8.565 -0.0225 -1.0804 -0.5643 11210TIP3 H290205 1.207 0.160 8.548 0.0673 -1.0738 0.1259 11211TIP3 OH290206 3.383 2.531 13.305 -0.2362 -0.5494 -0.1245 11211TIP3 H190207 3.457 2.581 13.339 0.9341 -1.7543 -0.7972 11211TIP3 H290208 3.378 2.453 13.361 -2.6160 0.6551 1.5037 11212TIP3 OH290209 9.492 3.520 9.223 0.1756 -0.2030 1.0059 11212TIP3 H190210 9.507 3.494 9.132 -0.4491 0.2313 0.7738 11212TIP3 H290211 9.527 3.609 9.228 0.3322 -0.2760 1.2282 11213TIP3 OH290212 1.154 7.800 11.840 0.2360 0.1245 0.7669 11213TIP3 H190213 1.222 7.762 11.896 0.1896 1.8803 2.1016 11213TIP3 H290214 1.157 7.893 11.859 1.6574 1.2262 -3.7585 11214TIP3 OH290215 10.245 9.911 10.896 0.3710 -0.1508 -0.4946 11214TIP3 H190216 10.291 9.896 10.813 1.7209 -0.2125 0.2272 11214TIP3 H290217 10.229 10.005 10.897 0.0039 -0.2043 -0.9957 11215TIP3 OH290218 8.746 0.454 9.461 -0.0466 0.4669 0.7931 11215TIP3 H190219 8.736 0.416 9.374 0.6390 0.1650 0.8444 11215TIP3 H290220 8.760 0.379 9.519 2.1401 0.8074 0.7784 11216TIP3 OH290221 4.013 0.430 12.909 0.5594 -0.6428 0.0831 11216TIP3 H190222 3.943 0.465 12.853 1.5063 -0.4332 -1.0007 11216TIP3 H290223 4.093 0.446 12.860 1.3083 -1.5852 0.9563 11217TIP3 OH290224 2.988 10.673 1.818 0.3595 -0.0161 0.0054 11217TIP3 H190225 2.944 10.621 1.885 0.5930 0.3023 0.4079 11217TIP3 H290226 3.031 10.744 1.866 0.9989 -0.1054 -0.4218 11218TIP3 OH290227 8.817 1.027 11.072 0.0914 0.3450 0.0289 11218TIP3 H190228 8.842 0.978 11.151 -1.9738 1.1169 1.2338 11218TIP3 H290229 8.894 1.081 11.053 0.2845 0.9225 2.1708 11219TIP3 OH290230 8.458 6.168 1.287 0.4645 -0.5670 -0.7922 11219TIP3 H190231 8.534 6.132 1.242 -0.0253 -0.9842 -1.2961 11219TIP3 H290232 8.438 6.105 1.356 -0.6364 -1.5124 -1.9241 11220TIP3 OH290233 1.493 0.139 8.522 0.1684 0.4245 0.2448 11220TIP3 H190234 1.506 0.110 8.612 0.2147 0.3179 0.2036 11220TIP3 H290235 1.581 0.160 8.490 0.1034 0.9088 0.3741 11221TIP3 OH290236 9.548 3.316 10.355 0.4617 0.6018 0.0735 11221TIP3 H190237 9.601 3.368 10.415 0.6108 -0.1041 0.5598 11221TIP3 H290238 9.593 3.323 10.271 0.2786 1.5556 0.0407 11222TIP3 OH290239 0.420 6.939 9.846 -0.0738 0.5142 -0.3985 11222TIP3 H190240 0.411 6.927 9.940 2.8425 1.0643 0.0346 11222TIP3 H290241 0.377 6.862 9.808 1.3764 -1.3753 1.5207 11223TIP3 OH290242 11.207 9.882 2.273 0.0647 0.0534 -0.0666 11223TIP3 H190243 11.257 9.936 2.212 -0.8935 -0.4336 -1.3270 11223TIP3 H290244 11.145 9.942 2.314 -2.4995 -0.3254 -3.0480 11224TIP3 OH290245 7.361 5.529 0.347 0.7348 0.9700 0.1934 11224TIP3 H190246 7.275 5.568 0.332 0.9273 1.1149 -0.6063 11224TIP3 H290247 7.347 5.435 0.332 0.9144 1.1071 -0.9599 11225TIP3 OH290248 0.654 0.978 9.816 -0.1111 0.1649 -0.0855 11225TIP3 H190249 0.610 1.061 9.838 -0.5432 0.3137 -1.4015 11225TIP3 H290250 0.589 0.911 9.836 -0.0846 0.2145 0.1651 11226TIP3 OH290251 0.622 5.839 11.445 0.2643 -0.4455 0.1271 11226TIP3 H190252 0.597 5.769 11.386 0.1370 0.3368 -0.7739 11226TIP3 H290253 0.586 5.813 11.530 -2.2083 -0.1589 -0.7532 11227TIP3 OH290254 4.492 3.454 0.226 -0.2902 0.4497 0.0915 11227TIP3 H190255 4.583 3.422 0.232 -0.9141 -1.7105 -0.7684 11227TIP3 H290256 4.473 3.490 0.312 1.2617 0.5901 0.4037 11228TIP3 OH290257 0.155 0.977 11.366 0.2249 -0.4497 0.8958 11228TIP3 H190258 0.076 0.983 11.313 -0.0738 -1.3101 1.2375 11228TIP3 H290259 0.185 1.068 11.374 -0.3266 -0.1947 0.1721 11229TIP3 OH290260 2.272 11.487 4.634 0.8597 0.2285 -0.2747 11229TIP3 H190261 2.256 11.554 4.700 1.2668 0.2557 -0.2011 11229TIP3 H290262 2.355 11.446 4.661 0.1147 -0.9759 0.2459 11230TIP3 OH290263 1.237 11.243 0.959 -0.4176 -0.0779 -0.3577 11230TIP3 H190264 1.274 11.326 0.987 -2.1071 1.5306 -2.5487 11230TIP3 H290265 1.182 11.215 1.032 -0.9834 1.4927 -0.1616 11231TIP3 OH290266 10.665 7.267 10.816 -0.0052 -0.2570 -0.0073 11231TIP3 H190267 10.756 7.277 10.844 -0.1630 1.4570 -0.0169 11231TIP3 H290268 10.638 7.354 10.788 -1.3756 -0.9227 -0.9036 11232TIP3 OH290269 11.419 10.078 8.439 0.3823 0.1395 -0.6490 11232TIP3 H190270 11.484 10.017 8.474 1.1051 1.2314 0.0018 11232TIP3 H290271 11.393 10.040 8.355 0.8861 -0.9900 -0.3124 11233TIP3 OH290272 9.435 2.494 9.572 -0.1772 0.1062 -0.1674 11233TIP3 H190273 9.434 2.478 9.666 0.1125 -0.1524 -0.2036 11233TIP3 H290274 9.415 2.587 9.562 -0.5133 0.0644 0.1323 11234TIP3 OH290275 0.981 7.992 10.624 -0.0653 0.2109 0.2084 11234TIP3 H190276 1.066 8.027 10.651 -0.6833 1.4616 0.6494 11234TIP3 H290277 0.997 7.951 10.540 0.7625 1.4856 -0.2912 11235TIP3 OH290278 9.171 2.053 10.472 -0.1311 -0.5691 -0.2565 11235TIP3 H190279 9.198 1.985 10.533 -0.7110 -0.8615 -0.3186 11235TIP3 H290280 9.124 2.116 10.526 1.0307 0.1697 -0.0681 11236TIP3 OH290281 4.973 3.846 10.662 0.1106 -0.2216 -0.5735 11236TIP3 H190282 5.041 3.807 10.607 1.9162 0.6596 0.9326 11236TIP3 H290283 4.927 3.772 10.700 0.9863 -0.8486 -0.7163 11237TIP3 OH290284 3.946 3.357 12.144 -0.1429 0.3091 -0.1389 11237TIP3 H190285 3.954 3.341 12.238 -2.1487 1.5085 0.2777 11237TIP3 H290286 4.011 3.425 12.126 1.5676 -1.2203 -0.0433 11238TIP3 OH290287 9.279 4.428 1.693 0.4402 0.6526 0.4662 11238TIP3 H190288 9.371 4.401 1.700 0.0494 -0.3018 2.4130 11238TIP3 H290289 9.229 4.348 1.704 -0.6545 1.3556 0.7764 11239TIP3 OH290290 7.445 0.047 1.056 0.1750 1.1683 -0.1863 11239TIP3 H190291 7.519 0.074 1.111 -0.5468 0.8087 1.0055 11239TIP3 H290292 7.426 0.124 1.002 0.4885 1.7823 0.5444 11240TIP3 OH290293 0.313 4.994 12.255 -0.0110 0.3268 -0.1291 11240TIP3 H190294 0.314 4.929 12.325 -0.1767 0.0393 -0.3896 11240TIP3 H290295 0.393 4.977 12.205 0.0536 0.4629 -0.0732 11241TIP3 OH290296 0.966 1.385 12.232 0.4675 -1.0464 -0.4486 11241TIP3 H190297 1.002 1.318 12.174 2.5397 0.4225 -0.9848 11241TIP3 H290298 1.037 1.405 12.292 -0.8984 -0.9201 1.1840 11242TIP3 OH290299 11.522 7.431 12.775 0.4231 -0.2708 -0.9198 11242TIP3 H190300 11.489 7.424 12.864 -3.0181 -0.2776 -2.0735 11242TIP3 H290301 11.591 7.364 12.770 1.6563 0.6003 1.9932 11243TIP3 OH290302 6.930 1.669 13.051 -0.0828 0.0826 -0.1195 11243TIP3 H190303 6.864 1.621 13.101 -0.2926 1.1664 0.6854 11243TIP3 H290304 6.978 1.601 13.003 -0.1384 -0.9765 1.2538 11244TIP3 OH290305 2.806 11.380 12.835 0.0850 -0.2122 -0.3536 11244TIP3 H190306 2.739 11.445 12.855 -0.3263 -0.3697 -1.1462 11244TIP3 H290307 2.797 11.313 12.903 0.9485 0.8558 0.8575 11245TIP3 OH290308 1.755 2.583 9.010 0.3288 -0.2038 0.1780 11245TIP3 H190309 1.834 2.569 8.958 1.4122 1.2754 1.3353 11245TIP3 H290310 1.787 2.592 9.100 -1.1177 0.8131 0.6314 11246TIP3 OH290311 8.058 7.077 4.524 0.3917 0.3152 -0.9416 11246TIP3 H190312 8.108 7.036 4.454 -0.3104 -0.6079 -0.9183 11246TIP3 H290313 7.970 7.040 4.516 -0.8311 3.1736 -2.0724 11247TIP3 OH290314 8.195 2.872 11.417 -0.3341 -0.1680 0.3004 11247TIP3 H190315 8.134 2.837 11.482 0.1582 -1.9729 -0.1645 11247TIP3 H290316 8.150 2.862 11.334 -1.3787 3.0457 0.3304 11248TIP3 OH290317 8.671 7.409 12.283 -0.2964 -0.3147 0.3442 11248TIP3 H190318 8.641 7.488 12.238 0.8849 0.9243 1.6520 11248TIP3 H290319 8.695 7.349 12.211 1.0648 1.4139 -0.7358 11249TIP3 OH290320 9.594 2.421 2.440 -0.0387 -0.1379 -0.4578 11249TIP3 H190321 9.672 2.473 2.462 -0.5325 0.2549 0.4351 11249TIP3 H290322 9.573 2.447 2.350 -0.4780 1.5015 0.0798 11250TIP3 OH290323 3.691 2.782 3.256 -0.2399 -0.3957 0.5381 11250TIP3 H190324 3.782 2.789 3.225 -0.0210 -3.6238 0.0536 11250TIP3 H290325 3.640 2.772 3.176 -0.7515 -0.5990 0.8871 11251TIP3 OH290326 8.000 0.821 13.052 -0.0392 -0.5039 0.1591 11251TIP3 H190327 8.073 0.769 13.087 -0.8448 -0.8488 1.4073 11251TIP3 H290328 7.937 0.826 13.125 -0.7124 0.8397 -0.4769 11252TIP3 OH290329 2.555 1.937 0.295 -0.1933 0.3875 0.2509 11252TIP3 H190330 2.602 1.855 0.312 -2.2588 -0.4004 2.9367 11252TIP3 H290331 2.610 1.984 0.233 2.1521 -2.0937 0.2677 11253TIP3 OH290332 2.838 11.463 10.539 0.1325 0.0046 -0.0411 11253TIP3 H190333 2.834 11.475 10.634 0.0411 -1.3090 0.1276 11253TIP3 H290334 2.878 11.544 10.507 -0.4695 0.7547 1.0427 11254TIP3 OH290335 6.793 9.191 2.756 -0.1299 -0.6672 0.1037 11254TIP3 H190336 6.861 9.258 2.755 1.1015 -1.8000 2.1030 11254TIP3 H290337 6.831 9.116 2.711 -1.1799 -0.3781 -1.3466 11255TIP3 OH290338 5.525 4.639 11.695 0.4267 -0.0150 -0.0831 11255TIP3 H190339 5.546 4.659 11.786 1.1078 -1.0193 -0.0123 11255TIP3 H290340 5.610 4.629 11.652 0.1364 -2.0032 -0.2715 11256TIP3 OH290341 10.899 3.116 11.043 0.2555 -0.3328 -0.1550 11256TIP3 H190342 10.991 3.093 11.044 0.0282 -1.3022 -0.8539 11256TIP3 H290343 10.860 3.063 11.113 0.1774 -0.1515 -0.0603 11257TIP3 OH290344 10.502 8.247 11.068 0.5946 -0.0538 0.1484 11257TIP3 H190345 10.427 8.213 11.118 1.3172 -1.2404 0.4764 11257TIP3 H290346 10.464 8.279 10.986 -0.1758 -1.5986 -0.1437 11258TIP3 OH290347 1.718 1.042 3.684 0.2865 -0.2251 -0.4018 11258TIP3 H190348 1.669 1.124 3.692 -1.5647 -1.2965 -0.1746 11258TIP3 H290349 1.780 1.044 3.757 -0.3949 0.5447 0.1702 11259TIP3 OH290350 7.595 1.571 1.596 -0.2406 -0.0327 0.0247 11259TIP3 H190351 7.543 1.500 1.559 -0.5050 -0.0444 0.4091 11259TIP3 H290352 7.612 1.630 1.523 -0.3214 -0.3098 -0.2205 11260TIP3 OH290353 9.402 3.473 11.361 -0.0210 0.6898 0.5413 11260TIP3 H190354 9.316 3.447 11.328 -0.3717 2.4290 -0.0279 11260TIP3 H290355 9.435 3.396 11.407 -1.7137 -0.1382 0.4280 11261TIP3 OH290356 10.840 5.518 9.777 0.0513 0.6023 -0.7871 11261TIP3 H190357 10.776 5.536 9.847 -1.0839 -0.1197 -1.5941 11261TIP3 H290358 10.837 5.597 9.723 1.7791 1.6507 0.5462 11262TIP3 OH290359 7.256 0.785 10.450 -0.8978 -0.2931 -0.1519 11262TIP3 H190360 7.246 0.771 10.356 -0.7973 1.8311 -0.5079 11262TIP3 H290361 7.218 0.871 10.467 -0.5720 -0.4569 1.6981 11263TIP3 OH290362 0.141 4.714 1.842 -0.2600 0.1131 0.1831 11263TIP3 H190363 0.109 4.747 1.926 -1.6862 -1.7242 0.4216 11263TIP3 H290364 0.185 4.632 1.863 0.2769 0.1485 -0.7528 11264TIP3 OH290365 10.132 7.632 9.522 -0.0036 0.9698 0.6955 11264TIP3 H190366 10.203 7.569 9.506 -0.2691 1.1178 -1.3399 11264TIP3 H290367 10.167 7.716 9.492 -0.4572 1.3870 1.3046 11265TIP3 OH290368 3.530 4.647 4.799 -0.6738 0.0011 0.2401 11265TIP3 H190369 3.487 4.701 4.866 -0.4537 -0.7592 1.0144 11265TIP3 H290370 3.594 4.596 4.848 0.7967 0.7753 -0.8386 11266TIP3 OH290371 10.460 2.989 8.718 -0.3832 -0.3510 0.2499 11266TIP3 H190372 10.366 2.973 8.708 -0.4864 0.9638 -1.2955 11266TIP3 H290373 10.471 3.081 8.694 1.1938 -0.2518 1.2569 11267TIP3 OH290374 7.035 7.003 10.469 -0.3823 -0.4404 0.3880 11267TIP3 H190375 7.114 7.030 10.423 -1.3999 -0.5982 -1.5793 11267TIP3 H290376 7.031 7.061 10.545 1.1531 0.1603 0.0554 11268TIP3 OH290377 6.582 4.045 12.159 -0.2398 -0.2084 0.7227 11268TIP3 H190378 6.625 3.978 12.213 1.5055 -1.4160 -1.9447 11268TIP3 H290379 6.648 4.114 12.151 -0.5424 0.0243 0.2480 11269TIP3 OH290380 0.849 9.440 3.427 -0.3725 0.3530 0.2169 11269TIP3 H190381 0.876 9.504 3.361 0.3495 -0.0230 0.1432 11269TIP3 H290382 0.846 9.357 3.380 -3.4978 0.6107 -0.2645 11270TIP3 OH290383 11.295 9.518 11.532 0.5911 0.0861 -0.9819 11270TIP3 H190384 11.204 9.547 11.523 0.2277 -0.3091 1.0386 11270TIP3 H290385 11.301 9.441 11.475 0.0271 0.8004 -2.0529 11271TIP3 OH290386 4.901 4.328 4.431 0.1515 -0.0356 -0.1708 11271TIP3 H190387 4.844 4.272 4.484 0.9855 -0.4270 0.3371 11271TIP3 H290388 4.973 4.351 4.490 0.9619 -0.2508 -1.0459 11272TIP3 OH290389 6.417 3.475 10.531 0.3741 0.6120 -0.1500 11272TIP3 H190390 6.434 3.522 10.449 -1.3369 1.9216 0.1771 11272TIP3 H290391 6.467 3.523 10.597 1.1012 0.0531 -0.2822 11273TIP3 OH290392 2.701 7.349 10.472 0.0858 -0.7148 -0.8117 11273TIP3 H190393 2.746 7.331 10.389 -1.2939 -1.2698 -1.4649 11273TIP3 H290394 2.721 7.273 10.527 0.0842 -0.8727 -1.0308 11274TIP3 OH290395 8.972 6.845 12.054 0.1579 0.3323 0.2414 11274TIP3 H190396 8.936 6.776 11.999 0.9770 0.7762 -0.8855 11274TIP3 H290397 8.913 6.919 12.042 0.7772 0.6928 -0.7137 11275TIP3 OH290398 5.568 10.817 0.102 0.3152 -0.6778 -0.0998 11275TIP3 H190399 5.655 10.784 0.078 0.3314 -0.2568 -0.6521 11275TIP3 H290400 5.507 10.751 0.069 0.3098 0.1368 -1.8146 11276TIP3 OH290401 5.633 10.179 12.747 0.0998 -0.0675 -0.0817 11276TIP3 H190402 5.547 10.219 12.739 -0.1876 -0.8002 -0.7882 11276TIP3 H290403 5.687 10.245 12.789 -0.9474 0.1919 0.8895 11277TIP3 OH290404 2.110 7.571 0.675 0.0583 -0.4746 0.0419 11277TIP3 H190405 2.102 7.564 0.580 -0.0748 -1.6559 0.1267 11277TIP3 H290406 2.159 7.652 0.688 0.3640 -0.4551 -1.0508 11278TIP3 OH290407 6.705 4.029 12.765 -0.0278 0.0295 -0.1046 11278TIP3 H190408 6.755 4.081 12.828 0.3877 -1.7160 1.0582 11278TIP3 H290409 6.635 3.989 12.817 -1.2391 0.5589 -1.2606 11279TIP3 OH290410 9.540 1.682 3.139 0.1217 -0.3883 0.9578 11279TIP3 H190411 9.557 1.628 3.062 4.8273 0.5081 1.0501 11279TIP3 H290412 9.474 1.745 3.111 0.5010 -1.1149 -1.8029 11280TIP3 OH290413 7.057 0.930 12.376 -0.6042 0.7395 -0.5426 11280TIP3 H190414 7.040 1.019 12.408 -0.1528 0.5335 0.2994 11280TIP3 H290415 7.051 0.875 12.454 -2.3384 -0.1938 -1.2804 11281TIP3 OH290416 6.331 8.004 10.718 -0.2809 -0.2081 -0.0566 11281TIP3 H190417 6.327 7.938 10.787 0.4605 -1.7641 -1.4362 11281TIP3 H290418 6.305 7.958 10.638 0.0493 1.2230 -1.0429 11282TIP3 OH290419 7.862 2.019 12.622 0.0717 0.3109 -0.5085 11282TIP3 H190420 7.809 2.000 12.544 0.9535 0.8320 -1.2525 11282TIP3 H290421 7.928 2.081 12.592 0.8638 -0.0187 0.4950 11283TIP3 OH290422 4.903 3.454 13.543 -0.1840 -0.4519 -0.7328 11283TIP3 H190423 4.940 3.492 13.464 0.1795 -0.8176 -0.7405 11283TIP3 H290424 4.977 3.412 13.586 -0.6435 -1.4348 -0.8919 11284TIP3 OH290425 2.455 2.739 5.194 -0.6870 -0.7815 0.3833 11284TIP3 H190426 2.516 2.680 5.151 0.4133 0.9009 -0.4969 11284TIP3 H290427 2.394 2.765 5.124 -1.6169 -1.4423 0.9385 11285TIP3 OH290428 10.931 4.092 1.920 0.1354 -0.1560 0.3564 11285TIP3 H190429 10.898 4.135 1.841 0.1626 -0.3490 0.2404 11285TIP3 H290430 11.006 4.040 1.890 -0.2359 -0.7237 0.3967 11286TIP3 OH290431 1.171 10.865 2.492 -0.1702 0.1051 -0.0530 11286TIP3 H190432 1.259 10.828 2.500 0.4693 1.6566 0.5576 11286TIP3 H290433 1.129 10.842 2.575 -0.4196 -0.7957 -0.4190 11287TIP3 OH290434 0.329 4.751 9.594 0.1695 0.4269 -0.3585 11287TIP3 H190435 0.402 4.791 9.640 0.0176 -0.8628 1.0764 11287TIP3 H290436 0.357 4.662 9.576 -0.7535 0.1510 -0.5081 11288TIP3 OH290437 0.957 6.275 10.882 -0.0335 -0.7326 0.4234 11288TIP3 H190438 0.919 6.263 10.795 0.9204 -2.2390 0.1905 11288TIP3 H290439 0.935 6.195 10.930 0.2948 -0.3408 1.2505 11289TIP3 OH290440 4.726 2.777 2.790 0.3250 -0.0800 0.1794 11289TIP3 H190441 4.664 2.789 2.862 -1.1916 -1.6900 -0.7802 11289TIP3 H290442 4.796 2.724 2.827 0.7861 1.1327 1.0857 11290TIP3 OH290443 2.905 9.177 11.561 0.1007 0.1221 -0.8164 11290TIP3 H190444 2.939 9.265 11.578 -0.2634 -0.1530 1.7182 11290TIP3 H290445 2.979 9.119 11.581 -0.0272 -0.2096 -1.3024 11291TIP3 OH290446 0.496 4.160 11.458 -0.0432 0.1311 -0.0317 11291TIP3 H190447 0.533 4.089 11.406 0.1023 -1.0503 1.6286 11291TIP3 H290448 0.402 4.141 11.463 -0.3196 1.0700 -1.0678 11292TIP3 OH290449 0.890 5.143 12.301 0.5407 -0.2833 0.2214 11292TIP3 H190450 0.829 5.181 12.364 -0.2858 -0.8395 -0.2154 11292TIP3 H290451 0.933 5.072 12.349 0.8846 0.1334 0.5414 11293TIP3 OH290452 2.043 7.085 4.570 1.2425 0.0116 0.2174 11293TIP3 H190453 2.059 7.021 4.499 1.4465 0.1093 0.1762 11293TIP3 H290454 2.037 7.169 4.525 -0.3122 -0.1291 0.1159 11294TIP3 OH290455 9.961 5.175 10.959 -0.5099 -0.5539 0.3635 11294TIP3 H190456 10.007 5.259 10.952 -2.2043 0.4091 0.1610 11294TIP3 H290457 9.869 5.199 10.971 -1.3393 -2.3839 -1.7318 11295TIP3 OH290458 1.653 1.282 9.125 0.0322 0.1751 -0.2009 11295TIP3 H190459 1.636 1.254 9.035 0.3750 -0.2141 -0.1516 11295TIP3 H290460 1.700 1.365 9.117 2.7326 -1.2737 -0.4951 11296TIP3 OH290461 5.184 5.023 10.260 -0.6235 0.3298 -0.1560 11296TIP3 H190462 5.125 4.982 10.196 -0.2757 1.3335 -1.1523 11296TIP3 H290463 5.176 4.968 10.338 1.3090 -2.8962 -1.9971 11297TIP3 OH290464 9.738 7.210 2.808 -0.1654 0.2139 -0.5351 11297TIP3 H190465 9.662 7.204 2.750 0.5300 -0.3372 -1.4090 11297TIP3 H290466 9.813 7.217 2.749 0.7502 -2.3498 0.2272 11298TIP3 OH290467 0.655 4.840 12.378 0.2348 0.0571 -0.2595 11298TIP3 H190468 0.701 4.758 12.362 0.6246 -0.1187 1.6205 11298TIP3 H290469 0.572 4.814 12.418 -1.0438 0.4437 -2.4935 11299TIP3 OH290470 3.011 10.607 11.865 -0.5682 -0.7352 0.5755 11299TIP3 H190471 3.061 10.559 11.799 -0.7191 -0.5901 0.3491 11299TIP3 H290472 2.957 10.668 11.813 0.0545 0.0938 0.8764 11300TIP3 OH290473 0.067 3.450 10.925 0.1423 -0.1524 0.3724 11300TIP3 H190474 0.081 3.542 10.901 0.3200 -0.3948 -0.4548 11300TIP3 H290475 0.089 3.447 11.018 0.8570 0.4944 0.2408 11301TIP3 OH290476 0.062 10.303 11.227 0.4680 -0.0211 -0.5751 11301TIP3 H190477 -0.025 10.282 11.192 0.1529 -1.3738 0.8812 11301TIP3 H290478 0.097 10.368 11.167 -1.3214 0.1284 -1.5346 11302TIP3 OH290479 11.429 4.469 0.917 -0.3614 -0.1268 -0.9625 11302TIP3 H190480 11.422 4.394 0.976 2.5199 -0.8133 -1.3562 11302TIP3 H290481 11.412 4.433 0.830 0.0715 -0.1165 -1.0516 11303TIP3 OH290482 4.488 5.522 11.509 -0.0440 -0.1367 0.3752 11303TIP3 H190483 4.468 5.450 11.449 -0.6846 -1.2076 1.8205 11303TIP3 H290484 4.570 5.559 11.476 1.9989 -3.4755 1.2962 11304TIP3 OH290485 0.951 3.790 0.848 -0.4950 0.1168 -0.4886 11304TIP3 H190486 0.982 3.792 0.758 1.3838 -2.5806 -0.0124 11304TIP3 H290487 1.030 3.781 0.901 -1.5778 1.1887 1.4424 11305TIP3 OH290488 10.018 6.892 12.038 0.5658 0.7780 0.3448 11305TIP3 H190489 10.084 6.923 12.100 1.1109 -0.5403 0.4530 11305TIP3 H290490 9.998 6.803 12.067 -0.5125 0.7959 -0.2975 11306TIP3 OH290491 3.983 1.942 0.734 0.3722 0.4672 0.2066 11306TIP3 H190492 3.940 1.927 0.650 1.3939 -0.0886 -0.2358 11306TIP3 H290493 4.034 1.863 0.749 0.6561 0.8055 1.0781 11307TIP3 OH290494 5.988 2.729 12.496 -0.4094 -0.6475 -0.1509 11307TIP3 H190495 5.910 2.730 12.552 -0.1315 -2.6257 0.3782 11307TIP3 H290496 6.054 2.775 12.547 -0.8411 -0.2448 0.0485 11308TIP3 OH290497 9.798 4.458 9.834 -0.0536 0.4959 0.2418 11308TIP3 H190498 9.739 4.389 9.867 1.2131 -1.1031 -0.6911 11308TIP3 H290499 9.885 4.431 9.863 0.3284 2.5826 1.2009 11309TIP3 OH290500 5.952 1.289 12.496 0.5699 -1.0594 -0.0722 11309TIP3 H190501 5.960 1.237 12.577 0.8797 -0.7125 0.1226 11309TIP3 H290502 5.982 1.229 12.428 0.1419 -1.4144 0.0437 11310TIP3 OH290503 2.833 10.537 8.418 -0.0681 -0.1561 -0.0874 11310TIP3 H190504 2.785 10.503 8.343 1.4112 -0.1508 -1.0802 11310TIP3 H290505 2.880 10.614 8.384 0.5554 -0.0974 0.8619 11311TIP3 OH290506 0.402 11.607 1.960 0.0950 -0.3847 0.2838 11311TIP3 H190507 0.498 11.602 1.962 0.1657 0.7006 0.7411 11311TIP3 H290508 0.376 11.551 1.887 0.9102 -2.5820 1.6039 11312TIP3 OH290509 7.904 2.215 0.627 -0.0327 0.4346 -0.3253 11312TIP3 H190510 7.898 2.298 0.580 0.3857 0.7506 0.1618 11312TIP3 H290511 7.890 2.148 0.560 3.3513 0.7440 -1.5649 11313TIP3 OH290512 8.669 10.411 2.242 0.2934 0.4237 0.3853 11313TIP3 H190513 8.606 10.344 2.215 0.2571 0.3881 0.5555 11313TIP3 H290514 8.710 10.440 2.161 0.1182 0.3854 0.2831 11314TIP3 OH290515 10.046 2.940 9.032 -0.4977 0.3006 -0.2179 11314TIP3 H190516 10.080 2.861 9.075 -0.8106 1.2671 1.9291 11314TIP3 H290517 9.951 2.926 9.028 -0.5227 0.4456 -0.1218 11315TIP3 OH290518 6.611 8.881 4.412 1.0987 -1.1125 0.0541 11315TIP3 H190519 6.660 8.954 4.452 1.7009 -1.1720 -0.5582 11315TIP3 H290520 6.588 8.825 4.486 -1.2303 0.7257 0.8607 11316TIP3 OH290521 2.412 0.044 11.786 0.1453 0.0796 0.2401 11316TIP3 H190522 2.493 0.011 11.825 -0.0742 -0.5834 0.1365 11316TIP3 H290523 2.418 0.020 11.693 0.4023 1.1454 -0.0409 11317TIP3 OH290524 10.607 2.437 11.107 -0.1215 0.2148 0.5622 11317TIP3 H190525 10.538 2.460 11.170 0.5524 2.2873 0.6314 11317TIP3 H290526 10.561 2.388 11.039 -0.9654 -1.6014 2.3411 11318TIP3 OH290527 0.541 7.998 12.325 -0.2088 0.5644 0.3411 11318TIP3 H190528 0.591 8.057 12.382 -0.4822 1.1077 0.0210 11318TIP3 H290529 0.517 7.925 12.382 0.9474 0.2852 0.5006 11319TIP3 OH290530 8.268 11.562 12.652 0.2272 -0.1084 0.0151 11319TIP3 H190531 8.261 11.472 12.620 1.2492 -0.2481 0.1662 11319TIP3 H290532 8.186 11.576 12.699 0.3656 -1.2172 0.6307 11320TIP3 OH290533 1.646 2.421 11.630 0.1539 0.4265 0.0815 11320TIP3 H190534 1.635 2.502 11.681 -0.2130 0.6134 -0.2898 11320TIP3 H290535 1.560 2.405 11.592 0.4218 0.2861 -0.4751 11321TIP3 OH290536 9.936 1.822 0.559 0.2006 0.1455 -0.2299 11321TIP3 H190537 9.869 1.793 0.497 -0.7438 1.1743 0.2930 11321TIP3 H290538 10.016 1.826 0.506 0.2098 -2.4778 -0.5369 11322TIP3 OH290539 0.828 8.975 1.307 0.4386 -0.6710 0.4044 11322TIP3 H190540 0.922 8.981 1.289 0.0998 -0.2785 -1.4155 11322TIP3 H290541 0.797 8.905 1.251 -0.8034 1.0610 -1.2110 11323TIP3 OH290542 10.644 1.673 9.870 0.1731 0.1368 -0.4315 11323TIP3 H190543 10.661 1.767 9.871 -0.5785 0.2877 -0.8175 11323TIP3 H290544 10.601 1.654 9.954 0.5538 0.0908 -0.2467 11324TIP3 OH290545 11.025 8.035 12.334 0.2739 0.3636 -1.0902 11324TIP3 H190546 11.051 8.108 12.277 1.0371 0.2770 -0.8602 11324TIP3 H290547 11.096 8.028 12.397 0.4854 -0.9503 -1.4503 11325TIP3 OH290548 8.532 7.812 0.354 0.3382 -0.3118 -0.2427 11325TIP3 H190549 8.587 7.890 0.344 0.1050 -0.1008 0.0913 11325TIP3 H290550 8.581 7.756 0.414 0.3716 -0.2941 -0.2535 11326TIP3 OH290551 6.945 0.105 0.465 -0.1388 -0.2408 0.2265 11326TIP3 H190552 6.927 0.018 0.498 0.3227 0.0643 1.3264 11326TIP3 H290553 6.982 0.091 0.378 -0.9256 -1.0847 0.0145 11327TIP3 OH290554 1.001 10.381 5.015 0.4879 -0.2396 0.3604 11327TIP3 H190555 1.046 10.319 5.073 -0.7807 0.4140 2.1165 11327TIP3 H290556 1.023 10.467 5.050 -0.2244 0.1799 -0.1982 11328TIP3 OH290557 0.204 2.872 10.000 -0.5268 -0.7249 0.1862 11328TIP3 H190558 0.239 2.880 10.089 -0.6749 0.4906 0.1596 11328TIP3 H290559 0.109 2.864 10.013 -0.5763 -0.2391 0.1290 11329TIP3 OH290560 2.795 3.832 13.402 -0.4696 0.4993 0.0188 11329TIP3 H190561 2.729 3.777 13.360 0.0153 0.9329 -1.3851 11329TIP3 H290562 2.878 3.791 13.378 -0.1788 -0.6772 2.6601 11330TIP3 OH290563 0.086 11.507 13.155 0.2866 0.2534 0.4601 11330TIP3 H190564 0.155 11.569 13.132 2.5905 -1.7055 1.7852 11330TIP3 H290565 0.068 11.523 13.247 -0.8494 0.4952 0.2245 11331TIP3 OH290566 0.925 6.494 13.571 -0.0128 0.8889 0.3365 11331TIP3 H190567 0.835 6.487 13.537 -0.9707 1.8759 2.4820 11331TIP3 H290568 0.940 6.411 13.616 -0.8865 1.6390 2.1403 11332TIP3 OH290569 0.864 5.113 10.248 0.2309 -0.1313 -0.6858 11332TIP3 H190570 0.870 5.020 10.229 -0.5731 -0.3154 -0.0905 11332TIP3 H290571 0.786 5.143 10.200 1.1684 0.5005 -1.8569 11333TIP3 OH290572 10.784 0.041 11.714 0.9963 0.3957 0.0078 11333TIP3 H190573 10.798 0.082 11.629 -1.0857 2.3390 0.5241 11333TIP3 H290574 10.807 0.108 11.778 0.2645 -0.2253 0.9543 11334TIP3 OH290575 3.389 5.315 13.368 -0.0353 0.0550 -0.0676 11334TIP3 H190576 3.376 5.338 13.276 -1.8685 0.6194 0.2798 11334TIP3 H290577 3.431 5.393 13.406 1.7285 -0.5914 -0.6024 11335TIP3 OH290578 6.711 0.899 13.302 0.7741 0.0768 0.5029 11335TIP3 H190579 6.713 0.958 13.377 1.4801 -0.5327 0.9804 11335TIP3 H290580 6.794 0.852 13.306 0.0716 -1.2490 0.3978 11336TIP3 OH290581 10.844 0.977 12.396 -0.1542 -0.4259 0.5121 11336TIP3 H190582 10.772 1.038 12.413 0.7528 0.8631 -0.1696 11336TIP3 H290583 10.919 1.032 12.376 -0.0517 -1.6834 -3.3670 11337TIP3 OH290584 3.576 1.627 9.971 -0.2224 -0.1321 -0.9228 11337TIP3 H190585 3.520 1.583 10.035 0.4036 -0.5847 -0.6741 11337TIP3 H290586 3.647 1.566 9.955 -0.1115 0.1824 -1.6921 11338TIP3 OH290587 6.539 0.928 1.488 -0.4678 -0.1871 -0.2918 11338TIP3 H190588 6.481 0.888 1.423 1.1207 -0.8055 -1.3820 11338TIP3 H290589 6.620 0.879 1.481 0.2550 0.7444 1.1038 11339TIP3 OH290590 9.898 0.581 0.479 0.3376 0.1691 -0.1087 11339TIP3 H190591 9.934 0.649 0.536 -0.3982 -0.8583 1.6468 11339TIP3 H290592 9.806 0.575 0.503 0.8806 -3.2694 1.8417 11340TIP3 OH290593 6.864 5.140 2.033 -0.2427 -0.2080 0.3842 11340TIP3 H190594 6.943 5.190 2.014 -0.1494 -0.2189 0.7530 11340TIP3 H290595 6.881 5.096 2.116 -0.3691 -0.7662 0.1223 11341TIP3 OH290596 2.191 4.418 1.947 0.0742 0.0086 -0.0986 11341TIP3 H190597 2.224 4.353 1.884 -0.5625 -1.1175 0.6966 11341TIP3 H290598 2.265 4.477 1.961 -0.0130 0.7889 -2.4967 11342TIP3 OH290599 5.145 4.004 13.238 -0.0580 -0.1943 -0.4607 11342TIP3 H190600 5.219 4.036 13.289 -0.2721 0.5207 -0.5841 11342TIP3 H290601 5.150 4.052 13.155 0.0343 -1.0200 -0.9416 11343TIP3 OH290602 1.744 4.939 10.127 -0.3909 -0.1279 -0.0713 11343TIP3 H190603 1.765 4.881 10.054 -0.7383 -0.9463 0.4586 11343TIP3 H290604 1.729 5.024 10.087 -1.7455 -0.8077 -1.1057 11344TIP3 OH290605 9.518 6.886 12.713 -0.1428 0.5192 0.3214 11344TIP3 H190606 9.508 6.814 12.775 0.8374 1.3657 1.5040 11344TIP3 H290607 9.602 6.869 12.671 -0.4649 0.3442 -0.2647 11345TIP3 OH290608 8.916 3.101 11.623 -0.7475 -0.0291 -0.0381 11345TIP3 H190609 8.981 3.171 11.628 -1.0454 0.4087 -1.6007 11345TIP3 H290610 8.833 3.146 11.610 -1.0259 -0.6541 -0.4799 11346TIP3 OH290611 1.984 2.703 10.788 -0.2155 -0.0412 -0.8321 11346TIP3 H190612 2.016 2.632 10.733 -0.5250 0.1324 -1.2419 11346TIP3 H290613 1.966 2.662 10.872 0.8013 -0.1936 -0.6792 11347TIP3 OH290614 9.730 9.138 11.965 -0.7531 -0.3349 0.1512 11347TIP3 H190615 9.696 9.154 12.053 -1.4013 1.4873 -0.3756 11347TIP3 H290616 9.804 9.199 11.957 -1.6730 0.6490 -1.0858 11348TIP3 OH290617 9.620 4.938 11.413 0.2496 0.2553 0.1956 11348TIP3 H190618 9.584 4.962 11.499 -1.0703 -0.2037 -0.1997 11348TIP3 H290619 9.691 5.000 11.399 -1.9512 2.9543 -0.0707 11349TIP3 OH290620 2.933 3.176 3.688 -0.4795 0.3941 0.5580 11349TIP3 H190621 2.900 3.158 3.600 -1.7164 -2.2784 1.4633 11349TIP3 H290622 2.996 3.247 3.676 -1.1213 0.5940 -2.3520 11350TIP3 OH290623 5.241 4.288 11.891 -0.6328 -0.2007 -0.2457 11350TIP3 H190624 5.318 4.309 11.838 -0.6042 -0.7202 -0.4143 11350TIP3 H290625 5.213 4.372 11.927 1.1795 -0.2563 1.4372 11351TIP3 OH290626 11.013 2.475 11.742 0.2256 0.2089 -0.5885 11351TIP3 H190627 11.008 2.541 11.811 -1.2922 -0.7589 0.2729 11351TIP3 H290628 10.974 2.517 11.666 0.0939 0.6027 -0.3078 11352TIP3 OH290629 1.810 5.188 11.981 -0.2755 0.2858 0.1390 11352TIP3 H190630 1.825 5.245 11.905 -0.5790 1.4118 0.8974 11352TIP3 H290631 1.747 5.123 11.950 0.7013 -0.1475 -0.9886 11353TIP3 OH290632 1.618 0.013 9.615 0.4411 -0.0372 -0.8253 11353TIP3 H190633 1.648 0.093 9.659 -1.3023 0.7893 -1.0544 11353TIP3 H290634 1.523 0.024 9.608 -0.0530 -2.8450 0.5045 11354TIP3 OH290635 4.598 10.942 4.782 -0.1326 -0.1251 0.3040 11354TIP3 H190636 4.588 10.873 4.717 -1.7174 0.9755 -0.6607 11354TIP3 H290637 4.511 10.979 4.793 0.2359 0.2783 2.4684 11355TIP3 OH290638 8.688 5.551 13.387 -0.1249 -0.2961 0.0204 11355TIP3 H190639 8.632 5.570 13.312 -0.3762 1.7006 0.6545 11355TIP3 H290640 8.767 5.603 13.372 -0.1411 0.0695 1.0889 11356TIP3 OH290641 4.432 7.628 11.903 0.0671 -0.0344 0.4458 11356TIP3 H190642 4.415 7.712 11.860 0.1791 0.3616 1.1631 11356TIP3 H290643 4.514 7.597 11.863 0.1763 0.3367 0.3817 11357TIP3 OH290644 1.738 3.980 0.631 0.3863 0.4293 -0.2336 11357TIP3 H190645 1.743 3.885 0.637 -0.9752 0.4294 2.0157 11357TIP3 H290646 1.818 4.005 0.584 0.4671 -1.8265 -1.4399 11358TIP3 OH290647 9.126 8.393 9.535 -0.5877 -0.3517 -0.5292 11358TIP3 H190648 9.056 8.330 9.553 -0.6483 0.3592 2.0799 11358TIP3 H290649 9.204 8.340 9.524 -0.6226 -0.9688 1.7012 11359TIP3 OH290650 7.755 10.467 2.632 0.5068 -0.7955 -0.3607 11359TIP3 H190651 7.706 10.450 2.552 1.2721 2.2386 -1.6422 11359TIP3 H290652 7.787 10.382 2.660 -0.9685 -2.1375 -2.4692 11360TIP3 OH290653 9.578 4.406 12.366 0.1582 0.4788 0.3878 11360TIP3 H190654 9.672 4.407 12.346 0.5476 2.2514 1.9550 11360TIP3 H290655 9.568 4.335 12.430 0.1648 -0.5492 -0.7187 11361TIP3 OH290656 10.569 3.431 2.906 -0.1209 -0.3013 -0.3684 11361TIP3 H190657 10.564 3.390 2.992 0.6271 3.0649 1.3995 11361TIP3 H290658 10.502 3.384 2.854 -1.7617 -1.3574 2.4741 11362TIP3 OH290659 0.334 9.236 13.265 0.2470 -0.1395 -0.2474 11362TIP3 H190660 0.372 9.150 13.282 -2.2623 -1.2131 0.3868 11362TIP3 H290661 0.240 9.221 13.266 -0.2573 2.5402 -0.6739 11363TIP3 OH290662 5.366 0.289 9.198 0.4171 0.3286 -0.0309 11363TIP3 H190663 5.310 0.216 9.172 -0.8158 0.6834 1.4725 11363TIP3 H290664 5.454 0.251 9.205 0.0755 -0.6380 -0.7670 11364TIP3 OH290665 9.201 1.125 13.121 0.3429 -0.4157 0.4363 11364TIP3 H190666 9.232 1.086 13.039 0.8997 1.6460 -0.3958 11364TIP3 H290667 9.216 1.057 13.187 -0.2151 -2.1653 -1.1669 11365TIP3 OH290668 9.011 3.617 9.469 0.1118 -0.7770 -0.0534 11365TIP3 H190669 9.061 3.562 9.530 -0.8135 -2.6165 -0.8755 11365TIP3 H290670 9.077 3.652 9.410 0.7138 -1.1748 0.3647 11366TIP3 OH290671 3.790 8.319 9.551 0.5754 -0.0666 0.1898 11366TIP3 H190672 3.847 8.380 9.598 -1.4631 0.9982 1.3987 11366TIP3 H290673 3.771 8.362 9.468 -0.6495 0.8559 0.9334 11367TIP3 OH290674 0.994 3.599 9.259 -0.2426 0.4319 0.0444 11367TIP3 H190675 0.906 3.631 9.243 -0.3025 0.1275 -0.2540 11367TIP3 H290676 1.052 3.667 9.225 -0.3686 -0.0972 -1.2607 11368TIP3 OH290677 4.137 5.603 3.032 0.1321 -0.2091 -0.4476 11368TIP3 H190678 4.194 5.579 2.959 2.2486 0.7487 0.7709 11368TIP3 H290679 4.110 5.692 3.013 1.9786 0.6381 0.5864 11369TIP3 OH290680 2.293 2.790 11.360 0.0291 -0.1558 0.1150 11369TIP3 H190681 2.374 2.792 11.310 -1.1914 -1.4081 -2.0499 11369TIP3 H290682 2.289 2.701 11.395 -0.3805 -0.0678 0.2989 11370TIP3 OH290683 11.492 4.525 2.365 0.2682 0.4974 0.5084 11370TIP3 H190684 11.558 4.587 2.336 0.5576 -0.3587 -0.7326 11370TIP3 H290685 11.444 4.501 2.286 -0.6863 0.1285 1.1789 11371TIP3 OH290686 3.979 2.174 2.851 -0.2075 -0.2288 0.3968 11371TIP3 H190687 4.049 2.165 2.786 1.0501 0.6254 1.5587 11371TIP3 H290688 3.940 2.259 2.833 2.9029 2.0504 3.1468 11372TIP3 OH290689 5.374 8.480 9.929 -0.5476 0.3723 0.3516 11372TIP3 H190690 5.426 8.530 9.991 -0.1850 -1.6035 1.7479 11372TIP3 H290691 5.434 8.459 9.858 -0.1556 0.2764 0.7078 11373TIP3 OH290692 0.621 9.946 10.707 0.3670 0.6075 -0.8441 11373TIP3 H190693 0.654 9.996 10.782 -2.5562 1.5077 -0.0384 11373TIP3 H290694 0.654 9.993 10.630 0.2405 1.9561 -0.0957 11374TIP3 OH290695 4.804 7.948 3.312 -0.1611 0.3383 0.1686 11374TIP3 H190696 4.811 7.978 3.403 -0.5939 1.4685 -0.1505 11374TIP3 H290697 4.727 7.993 3.278 -1.4461 -1.9074 -0.0914 11375TIP3 OH290698 7.135 4.313 1.692 -0.1668 -0.1038 -0.1005 11375TIP3 H190699 7.201 4.351 1.750 -0.3162 0.1329 -0.0885 11375TIP3 H290700 7.172 4.227 1.668 0.8531 0.6174 -1.2674 11376TIP3 OH290701 9.982 5.203 10.658 -0.1623 0.2433 0.2418 11376TIP3 H190702 10.012 5.251 10.735 -1.3637 0.9224 0.3093 11376TIP3 H290703 10.029 5.120 10.662 -1.5598 -0.5199 2.7578 11377TIP3 OH290704 6.727 4.364 12.692 -0.0343 0.4133 0.2152 11377TIP3 H190705 6.670 4.290 12.712 -1.0729 1.0341 -0.3873 11377TIP3 H290706 6.816 4.330 12.704 -0.5170 -0.6683 0.8065 11378TIP3 OH290707 4.635 11.059 13.043 0.1232 -0.3285 -0.2964 11378TIP3 H190708 4.547 11.024 13.059 0.3940 -0.8744 0.0233 11378TIP3 H290709 4.655 11.034 12.953 1.1309 -2.8325 0.5542 11379TIP3 OH290710 2.314 3.898 10.506 -0.0228 -0.3593 -0.3150 11379TIP3 H190711 2.256 3.860 10.572 -0.6695 -1.9837 -1.7437 11379TIP3 H290712 2.256 3.941 10.443 0.4910 0.0362 -0.5314 11380TIP3 OH290713 1.061 1.208 12.451 0.6175 -0.5308 -0.0879 11380TIP3 H190714 1.035 1.300 12.442 -0.9782 -1.0937 -2.0727 11380TIP3 H290715 1.109 1.205 12.533 0.3773 2.0005 0.2420 11381TIP3 OH290716 9.240 4.892 1.914 -0.4673 -0.7169 -0.0598 11381TIP3 H190717 9.210 4.825 1.853 -2.7247 -0.1667 0.3698 11381TIP3 H290718 9.196 4.972 1.886 0.6696 0.1863 0.6062 11382TIP3 OH290719 1.748 9.811 12.485 -0.1433 -0.1601 0.0918 11382TIP3 H190720 1.733 9.726 12.526 0.5972 0.5509 1.8958 11382TIP3 H290721 1.824 9.847 12.530 0.3165 0.9450 -1.4950 11383TIP3 OH290722 3.820 6.664 12.919 0.0727 0.3369 0.5931 11383TIP3 H190723 3.772 6.701 12.845 0.7247 0.0315 0.0075 11383TIP3 H290724 3.898 6.719 12.926 -0.1978 0.6458 1.3493 11384TIP3 OH290725 10.871 11.540 11.292 -0.3743 0.2448 0.0435 11384TIP3 H190726 10.949 11.504 11.336 -1.0524 0.0636 1.1346 11384TIP3 H290727 10.891 11.533 11.199 1.7828 2.0574 0.2598 11385TIP3 OH290728 10.460 1.309 1.276 0.1454 -0.4307 0.0949 11385TIP3 H190729 10.384 1.325 1.332 -2.0348 -1.3523 -2.3877 11385TIP3 H290730 10.432 1.238 1.218 2.9132 -0.7550 -0.9680 11386TIP3 OH290731 5.968 3.712 9.234 -0.8234 -0.2825 -0.1522 11386TIP3 H190732 5.952 3.686 9.144 -1.5540 -1.0877 0.1862 11386TIP3 H290733 6.008 3.799 9.228 -1.9469 0.1888 -1.2137 11387TIP3 OH290734 11.047 0.684 12.042 -0.1489 -0.5174 0.6151 11387TIP3 H190735 11.130 0.665 12.085 -0.2530 -0.3332 0.8986 11387TIP3 H290736 10.985 0.699 12.113 -0.0245 1.0987 0.4310 11388TIP3 OH290737 0.433 9.421 9.360 0.1382 0.1666 -0.1100 11388TIP3 H190738 0.520 9.447 9.329 -0.0897 -0.0155 -0.9096 11388TIP3 H290739 0.383 9.502 9.364 -0.2702 0.0071 -1.6395 11389TIP3 OH290740 6.420 0.812 2.560 -0.0772 -0.0209 0.3626 11389TIP3 H190741 6.420 0.778 2.650 0.1186 -0.3130 0.2542 11389TIP3 H290742 6.327 0.825 2.539 -0.1425 -0.2773 0.4867 11390TIP3 OH290743 11.127 11.163 1.115 -0.2731 -0.0941 0.0673 11390TIP3 H190744 11.143 11.246 1.160 -0.4048 -0.0096 -0.0461 11390TIP3 H290745 11.124 11.098 1.186 -1.2657 0.1487 0.2532 11391TIP3 OH290746 3.274 1.340 8.931 -0.0295 -0.4413 -0.1806 11391TIP3 H190747 3.217 1.283 8.880 -1.5875 1.1442 -0.3370 11391TIP3 H290748 3.340 1.372 8.869 0.3198 -1.3630 -0.2929 11392TIP3 OH290749 4.212 6.930 0.936 -0.8406 -0.1981 -0.4860 11392TIP3 H190750 4.294 6.880 0.936 -0.0690 1.0025 -1.2740 11392TIP3 H290751 4.227 7.000 1.000 -1.3949 -0.1832 -0.3670 11393TIP3 OH290752 4.408 6.803 2.724 -0.6543 0.3609 0.2891 11393TIP3 H190753 4.338 6.749 2.760 -0.8873 0.4168 -0.0702 11393TIP3 H290754 4.424 6.767 2.637 0.3020 -0.1335 0.6585 11394TIP3 OH290755 3.243 10.824 9.242 -0.3156 0.8409 0.3462 11394TIP3 H190756 3.206 10.835 9.154 0.2350 -0.2711 -0.0510 11394TIP3 H290757 3.246 10.912 9.278 0.9715 1.5797 -1.3928 11395TIP3 OH290758 1.103 6.733 2.459 -0.1397 0.1301 -0.3798 11395TIP3 H190759 1.131 6.663 2.400 2.5206 -0.5001 1.4552 11395TIP3 H290760 1.166 6.803 2.445 0.3838 0.0731 1.4524 11396TIP3 OH290761 3.686 6.120 12.329 -0.3457 -0.7224 -0.2010 11396TIP3 H190762 3.682 6.197 12.386 -1.2995 -0.6589 -0.3417 11396TIP3 H290763 3.752 6.142 12.264 2.7064 -1.7848 2.2644 11397TIP3 OH290764 0.817 10.576 9.937 -0.6575 -0.3995 -0.0924 11397TIP3 H190765 0.881 10.551 9.870 1.2072 -0.7666 1.6960 11397TIP3 H290766 0.869 10.581 10.018 -3.0850 -1.6656 1.6617 11398TIP3 OH290767 11.118 3.671 0.490 -0.0973 0.5097 -0.3425 11398TIP3 H190768 11.143 3.621 0.568 -0.4967 -0.7179 -0.9724 11398TIP3 H290769 11.201 3.689 0.445 0.1099 1.0196 0.2294 11399TIP3 OH290770 2.494 2.607 12.115 -0.2042 -0.3099 0.1335 11399TIP3 H190771 2.467 2.518 12.137 -0.6416 -0.5058 -1.1340 11399TIP3 H290772 2.568 2.624 12.173 -0.5863 -1.2097 0.9201 11400TIP3 OH290773 10.985 2.595 2.670 0.0402 0.5007 -0.2475 11400TIP3 H190774 10.946 2.548 2.596 -1.5785 -0.6649 1.2815 11400TIP3 H290775 10.918 2.657 2.697 0.7575 1.1623 0.0401 11401TIP3 OH290776 9.661 0.194 9.812 -0.3309 -0.0818 -0.1149 11401TIP3 H190777 9.604 0.199 9.889 0.4516 0.1706 0.4608 11401TIP3 H290778 9.741 0.240 9.838 0.9091 -2.0466 -0.2350 11402TIP3 OH290779 3.677 0.202 10.699 0.2518 -0.0754 -0.5497 11402TIP3 H190780 3.693 0.146 10.623 -1.6959 -2.1474 0.4352 11402TIP3 H290781 3.586 0.186 10.722 0.1693 2.1360 0.9548 11403TIP3 OH290782 1.370 9.262 3.121 -0.1564 0.2389 -0.2358 11403TIP3 H190783 1.452 9.223 3.152 -0.0470 0.0806 -0.7217 11403TIP3 H290784 1.302 9.216 3.171 0.0537 0.4794 0.2819 11404TIP3 OH290785 10.469 2.357 3.157 -0.5135 -0.4818 -0.3335 11404TIP3 H190786 10.463 2.450 3.133 2.5621 -0.0147 0.2730 11404TIP3 H290787 10.452 2.310 3.075 3.4921 0.8912 -2.2390 11405TIP3 OH290788 1.656 6.846 8.667 0.5383 -0.0338 0.3024 11405TIP3 H190789 1.727 6.801 8.621 0.5052 0.1646 0.0544 11405TIP3 H290790 1.605 6.776 8.707 0.9503 -0.1725 0.5967 11406TIP3 OH290791 11.008 10.520 12.986 -0.0775 -0.8851 0.3580 11406TIP3 H190792 11.059 10.537 13.065 -0.6492 2.1510 0.2038 11406TIP3 H290793 11.051 10.571 12.918 -0.4402 -2.2925 -0.9918 11407TIP3 OH290794 0.724 2.418 1.553 -0.7171 -0.1432 0.2832 11407TIP3 H190795 0.668 2.434 1.477 0.2796 -0.2034 -0.4867 11407TIP3 H290796 0.696 2.484 1.617 -1.3866 0.0870 -0.2288 11408TIP3 OH290797 0.820 10.609 2.379 -0.4817 0.0439 -0.2609 11408TIP3 H190798 0.880 10.535 2.389 0.2458 0.6997 0.3497 11408TIP3 H290799 0.733 10.571 2.387 -0.0991 -0.6523 0.7355 11409TIP3 OH290800 8.987 9.734 10.674 -0.0688 0.2038 -0.1746 11409TIP3 H190801 9.010 9.684 10.596 0.9802 0.8578 -0.3058 11409TIP3 H290802 9.070 9.769 10.705 -0.3939 -0.4320 1.5257 11410TIP3 OH290803 9.053 10.800 0.555 0.3725 -0.6972 0.4871 11410TIP3 H190804 9.008 10.715 0.551 -0.4088 -0.2605 -0.4159 11410TIP3 H290805 9.070 10.822 0.463 2.0600 -0.6308 0.7910 11411TIP3 OH290806 9.778 7.605 9.077 0.0858 0.2830 -0.1038 11411TIP3 H190807 9.777 7.571 8.988 -0.7449 1.8534 -0.7329 11411TIP3 H290808 9.857 7.659 9.081 -0.2038 0.7088 -0.0939 11412TIP3 OH290809 5.111 6.353 10.038 0.2113 0.0329 -0.6632 11412TIP3 H190810 5.070 6.394 9.962 2.0958 -0.1412 -1.8352 11412TIP3 H290811 5.125 6.262 10.012 4.0026 0.7171 -1.5917 11413TIP3 OH290812 9.418 4.250 13.262 -0.4574 0.1242 0.0279 11413TIP3 H190813 9.482 4.203 13.315 -1.4346 -1.9322 -0.5266 11413TIP3 H290814 9.439 4.228 13.172 -0.6510 1.1667 -0.2915 11414TIP3 OH290815 3.292 11.065 3.193 0.3383 -0.2586 0.4317 11414TIP3 H190816 3.295 10.988 3.250 -0.8924 -1.0903 -0.5766 11414TIP3 H290817 3.225 11.121 3.232 -0.1429 -0.5962 0.1011 11415TIP3 OH290818 3.710 9.437 12.662 0.3113 0.2730 0.1347 11415TIP3 H190819 3.779 9.437 12.596 0.3251 0.5371 0.1485 11415TIP3 H290820 3.642 9.380 12.625 0.4924 0.0909 0.0788 11416TIP3 OH290821 11.214 4.538 0.360 0.1901 0.1440 0.0369 11416TIP3 H190822 11.200 4.444 0.354 -1.3431 0.4215 -1.9378 11416TIP3 H290823 11.209 4.558 0.454 2.5919 -1.9536 0.6951 11417TIP3 OH290824 6.152 9.526 9.884 0.1104 -0.1614 0.5723 11417TIP3 H190825 6.187 9.438 9.877 -0.0979 -0.3937 2.2421 11417TIP3 H290826 6.201 9.576 9.819 2.6859 -0.7476 1.9439 11418TIP3 OH290827 10.961 2.151 8.852 -0.1071 0.0553 -0.1867 11418TIP3 H190828 11.030 2.102 8.807 -0.1019 0.2948 -0.4417 11418TIP3 H290829 10.977 2.242 8.828 -0.6348 0.0878 -0.4090 11419TIP3 OH290830 5.061 3.590 3.075 -0.1306 0.2468 0.1928 11419TIP3 H190831 5.069 3.498 3.049 -0.6678 0.4949 -0.8930 11419TIP3 H290832 4.975 3.595 3.117 -0.5861 0.4699 -0.7443 11420TIP3 OH290833 9.301 8.250 12.515 0.4085 -0.3752 -0.1931 11420TIP3 H190834 9.274 8.228 12.426 -0.6823 -1.6972 0.4288 11420TIP3 H290835 9.261 8.335 12.532 0.5608 -0.1472 -0.9255 11421TIP3 OH290836 9.247 11.295 13.020 -0.4028 0.3437 -0.1910 11421TIP3 H190837 9.206 11.376 13.052 -1.1324 -1.3655 3.7843 11421TIP3 H290838 9.175 11.233 13.012 0.5960 -1.0463 1.0414 11422TIP3 OH290839 8.871 7.844 10.256 0.3182 -0.0573 0.0828 11422TIP3 H190840 8.927 7.861 10.181 0.9260 2.8761 1.0621 11422TIP3 H290841 8.792 7.895 10.239 -0.7051 -1.5400 0.2331 11423TIP3 OH290842 2.620 3.939 9.772 -0.0959 -0.0261 0.4665 11423TIP3 H190843 2.620 3.903 9.684 1.2374 1.2440 -0.0867 11423TIP3 H290844 2.603 4.033 9.760 1.0487 0.3335 1.4460 11424TIP3 OH290845 3.695 7.740 10.937 -0.2968 0.0751 -0.3821 11424TIP3 H190846 3.782 7.714 10.908 -0.5665 -0.7445 -0.4833 11424TIP3 H290847 3.673 7.815 10.882 0.7304 0.9178 0.3091 11425TIP3 OH290848 5.819 3.808 8.914 0.4033 -0.1745 -0.1281 11425TIP3 H190849 5.733 3.812 8.873 1.0219 -0.8404 -1.5621 11425TIP3 H290850 5.813 3.734 8.975 -0.4719 0.7137 0.8959 11426TIP3 OH290851 3.613 2.751 11.975 0.1758 -0.1628 0.2480 11426TIP3 H190852 3.571 2.732 11.891 -1.7717 0.6410 0.9901 11426TIP3 H290853 3.621 2.665 12.017 0.2911 -0.4527 -0.3476 11427TIP3 OH290854 11.184 10.196 3.739 -0.7368 -0.9050 -0.6437 11427TIP3 H190855 11.183 10.162 3.829 0.8967 -0.4148 -0.4131 11427TIP3 H290856 11.095 10.181 3.707 -1.2317 -1.4745 0.9067 11428TIP3 OH290857 4.242 7.673 9.621 0.0511 0.1742 -0.5656 11428TIP3 H190858 4.191 7.644 9.696 0.6063 0.0803 -0.2251 11428TIP3 H290859 4.333 7.672 9.651 0.2551 0.3597 -1.1626 11429TIP3 OH290860 8.011 3.686 9.333 -0.4421 0.5651 0.4487 11429TIP3 H190861 8.032 3.593 9.323 -2.8609 0.0651 -0.5567 11429TIP3 H290862 8.083 3.732 9.290 0.4510 -0.8460 0.3783 11430TIP3 OH290863 4.223 4.568 8.765 -0.0984 0.6728 -0.4769 11430TIP3 H190864 4.260 4.481 8.753 -1.0052 0.1605 0.2910 11430TIP3 H290865 4.128 4.554 8.764 -0.2542 1.3900 1.3546 11431TIP3 OH290866 1.989 5.825 10.946 -0.5837 -0.0818 -0.2473 11431TIP3 H190867 2.037 5.835 11.029 -0.7461 1.6777 -0.3186 11431TIP3 H290868 2.054 5.790 10.885 -0.5291 -1.6526 0.6650 11432TIP3 OH290869 11.595 9.156 12.209 0.1663 0.0018 0.4157 11432TIP3 H190870 11.624 9.230 12.261 -1.2840 1.5769 -0.8767 11432TIP3 H290871 11.503 9.174 12.190 0.1866 -1.3297 -1.2568 11433TIP3 OH290872 7.552 8.156 10.242 0.3896 0.1758 0.1933 11433TIP3 H190873 7.500 8.181 10.165 -0.7556 1.3008 1.2910 11433TIP3 H290874 7.515 8.072 10.269 0.2778 0.1525 -0.0255 11434TIP3 OH290875 4.048 1.249 10.895 0.2701 0.4017 0.7512 11434TIP3 H190876 4.019 1.223 10.807 1.1371 0.2183 0.5069 11434TIP3 H290877 3.975 1.225 10.952 0.4661 -1.2793 0.3412 11435TIP3 OH290878 3.100 4.768 8.660 0.3304 -0.3927 -0.3959 11435TIP3 H190879 3.141 4.693 8.703 -1.6390 -0.9962 0.5504 11435TIP3 H290880 3.114 4.752 8.566 3.1025 0.0008 -0.1337 11436TIP3 OH290881 10.607 8.182 11.374 1.4138 -0.5545 -0.5299 11436TIP3 H190882 10.666 8.218 11.440 -0.0530 1.3496 -0.1752 11436TIP3 H290883 10.621 8.237 11.297 0.4904 -0.4110 -0.6005 11437TIP3 OH290884 2.609 1.476 11.235 0.5628 -0.5054 -0.3066 11437TIP3 H190885 2.619 1.402 11.295 1.7323 -0.4362 -0.3900 11437TIP3 H290886 2.517 1.473 11.207 0.1927 -0.9751 0.9095 11438TIP3 OH290887 3.013 8.043 10.698 -0.2422 -0.1582 0.1801 11438TIP3 H190888 2.988 8.135 10.697 0.8620 0.1544 -0.6660 11438TIP3 H290889 3.021 8.018 10.606 -1.7158 -1.4645 0.3583 11439TIP3 OH290890 11.498 4.892 9.519 -0.3451 0.4658 -0.2166 11439TIP3 H190891 11.522 4.961 9.458 1.4824 0.9685 1.0045 11439TIP3 H290892 11.455 4.826 9.465 0.9259 1.0333 -1.9826 11440TIP3 OH290893 4.730 1.882 8.693 0.0450 -0.1811 -0.3045 11440TIP3 H190894 4.689 1.807 8.736 0.8169 -0.5960 -0.2744 11440TIP3 H290895 4.772 1.845 8.616 1.9402 -0.1092 0.6327 11441TIP3 OH290896 8.709 8.673 10.217 -0.4041 0.4201 -0.0262 11441TIP3 H190897 8.676 8.751 10.172 -2.6004 -1.0237 -1.0405 11441TIP3 H290898 8.800 8.694 10.235 -0.3673 2.4412 -2.0470 11442TIP3 OH290899 0.312 4.762 3.826 0.4249 -0.5496 0.2326 11442TIP3 H190900 0.269 4.846 3.844 -0.3216 -0.7140 -0.6832 11442TIP3 H290901 0.258 4.697 3.870 1.1492 -0.5384 1.1606 11443TIP3 OH290902 11.280 1.874 8.851 -0.2943 -0.0487 0.0709 11443TIP3 H190903 11.328 1.792 8.859 1.2556 0.7413 -0.6311 11443TIP3 H290904 11.318 1.931 8.918 -0.5543 0.4518 -0.1947 11444TIP3 OH290905 3.338 2.188 12.628 0.2023 -0.5312 -0.2585 11444TIP3 H190906 3.351 2.165 12.720 0.4687 -0.8238 -0.3648 11444TIP3 H290907 3.421 2.227 12.601 -0.8490 2.4342 0.4475 11445TIP3 OH290908 4.950 1.481 10.438 0.5888 0.0243 -0.4192 11445TIP3 H190909 4.912 1.394 10.426 1.1590 -0.2183 -0.4782 11445TIP3 H290910 4.947 1.520 10.350 1.5069 -0.4238 -0.6640 11446TIP3 OH290911 7.155 0.897 0.153 -0.6903 -0.3983 -0.0016 11446TIP3 H190912 7.234 0.932 0.110 -0.7718 -2.8718 -2.4891 11446TIP3 H290913 7.188 0.854 0.231 0.0981 0.4613 0.1622 11447TIP3 OH290914 0.558 5.171 9.741 -0.5209 0.7928 0.0944 11447TIP3 H190915 0.619 5.208 9.677 -1.4570 0.5556 -0.9739 11447TIP3 H290916 0.595 5.195 9.826 1.5695 -0.1232 -0.4707 11448TIP3 OH290917 9.246 6.953 13.403 -0.6435 0.3648 0.2844 11448TIP3 H190918 9.171 6.999 13.440 -1.1492 -0.8710 0.8497 11448TIP3 H290919 9.255 6.990 13.315 0.3289 3.0528 1.4116 11449TIP3 OH290920 1.229 2.623 1.838 -0.0273 -0.2237 0.3410 11449TIP3 H190921 1.269 2.670 1.765 -0.8214 0.5951 0.4224 11449TIP3 H290922 1.162 2.569 1.798 0.7964 -1.2202 0.2635 11450TIP3 OH290923 7.631 6.594 11.131 -0.0236 -0.3541 0.5626 11450TIP3 H190924 7.690 6.652 11.180 1.6933 0.2238 -1.9477 11450TIP3 H290925 7.678 6.511 11.126 -1.6303 -1.4717 2.5156 11451TIP3 OH290926 2.165 0.555 10.694 -0.2333 -0.4031 0.6713 11451TIP3 H190927 2.222 0.606 10.636 -0.5146 -2.3406 -1.4476 11451TIP3 H290928 2.215 0.547 10.775 1.3327 0.2425 -0.1846 11452TIP3 OH290929 0.206 0.345 0.357 0.4178 -0.2192 -0.3834 11452TIP3 H190930 0.163 0.418 0.401 0.6258 -0.7020 0.6402 11452TIP3 H290931 0.235 0.288 0.427 -0.2498 -1.5931 -1.1741 11453TIP3 OH290932 5.486 10.249 9.091 -0.1155 -0.1813 -0.1053 11453TIP3 H190933 5.415 10.313 9.103 -0.7867 -0.9024 -0.1694 11453TIP3 H290934 5.564 10.303 9.076 -0.7608 0.6135 -0.6903 11454TIP3 OH290935 3.733 6.623 1.270 -0.3647 0.5601 0.2521 11454TIP3 H190936 3.813 6.617 1.218 -0.5566 1.0972 -0.1186 11454TIP3 H290937 3.698 6.709 1.248 -0.5814 0.6858 1.0832 11455TIP3 OH290938 1.791 6.485 0.370 -1.1654 -0.8678 -0.4933 11455TIP3 H190939 1.723 6.427 0.335 -0.7242 -0.5795 -1.8933 11455TIP3 H290940 1.826 6.530 0.293 -1.0095 0.7491 0.4836 11456TIP3 OH290941 1.932 3.266 9.895 -0.4737 0.7236 -0.2665 11456TIP3 H190942 1.898 3.323 9.965 1.0364 1.9011 -0.4463 11456TIP3 H290943 1.989 3.204 9.940 -2.1644 -0.7852 -0.0623 11457TIP3 OH290944 5.032 4.370 9.561 -0.0523 -0.1847 -0.3615 11457TIP3 H190945 4.943 4.394 9.588 -0.0355 -0.5347 0.0137 11457TIP3 H290946 5.054 4.432 9.492 -0.3744 0.2648 -0.0614 11458TIP3 OH290947 4.041 2.555 11.892 -0.2046 0.1798 0.2833 11458TIP3 H190948 4.003 2.641 11.911 -2.1561 -0.2041 -1.4790 11458TIP3 H290949 4.131 2.574 11.865 0.0455 1.4306 1.8760 11459TIP3 OH290950 3.187 7.116 11.762 0.5051 0.5605 0.6801 11459TIP3 H190951 3.255 7.180 11.784 -0.9487 1.2656 3.7237 11459TIP3 H290952 3.222 7.032 11.794 0.5801 0.6581 0.8600 11460TIP3 OH290953 2.570 3.313 3.166 -0.1536 -0.5530 0.0023 11460TIP3 H190954 2.539 3.228 3.136 -0.1372 -0.7289 0.4734 11460TIP3 H290955 2.499 3.346 3.222 -0.2325 -0.1805 -0.3128 11461TIP3 OH290956 4.882 10.993 1.211 0.3448 0.1024 0.2226 11461TIP3 H190957 4.810 10.932 1.192 -0.9285 2.3209 -2.8344 11461TIP3 H290958 4.934 10.995 1.130 -0.1659 3.6194 -0.1524 11462TIP3 OH290959 9.408 9.365 13.053 -0.4701 0.4845 -0.1311 11462TIP3 H190960 9.418 9.458 13.073 0.7403 0.0927 1.3088 11462TIP3 H290961 9.327 9.339 13.098 -0.9083 0.8752 -0.6924 11463TIP3 OH290962 0.114 6.430 13.324 -0.3154 0.0128 0.2381 11463TIP3 H190963 0.200 6.471 13.333 -0.8185 0.9550 0.9142 11463TIP3 H290964 0.053 6.504 13.319 -1.0433 -0.6303 -0.7908 11464TIP3 OH290965 1.469 6.047 9.757 -0.2006 -0.1977 0.0730 11464TIP3 H190966 1.403 5.996 9.710 -0.1655 -0.5755 0.4249 11464TIP3 H290967 1.503 5.987 9.824 -1.4487 0.8351 1.7041 11465TIP3 OH290968 10.018 10.592 11.678 0.1158 0.4702 0.4104 11465TIP3 H190969 9.924 10.575 11.678 0.0413 0.8630 0.6528 11465TIP3 H290970 10.029 10.666 11.619 0.2655 0.4476 0.4114 11466TIP3 OH290971 6.014 3.540 12.953 -0.0288 0.2819 -0.1392 11466TIP3 H190972 5.935 3.486 12.956 -0.3316 0.7392 0.2028 11466TIP3 H290973 6.076 3.494 13.010 0.1751 -0.4095 -0.8915 11467TIP3 OH290974 2.608 9.760 8.661 0.1151 -0.3059 -0.0873 11467TIP3 H190975 2.634 9.679 8.705 -0.2710 -0.7634 -0.6771 11467TIP3 H290976 2.625 9.743 8.568 1.1641 0.7400 -0.1039 11468TIP3 OH290977 1.554 6.203 1.853 0.0322 0.3683 -0.0371 11468TIP3 H190978 1.577 6.233 1.941 -0.8665 0.2020 0.2644 11468TIP3 H290979 1.599 6.118 1.844 0.7255 0.7239 -0.0323 11469TIP3 OH290980 0.322 8.607 9.496 0.1817 0.7293 0.2198 11469TIP3 H190981 0.302 8.660 9.419 -1.1304 1.8833 1.3039 11469TIP3 H290982 0.303 8.664 9.570 0.3174 -0.7177 1.4198 11470TIP3 OH290983 0.621 5.081 13.450 -0.1215 0.1323 -0.2570 11470TIP3 H190984 0.648 4.990 13.462 -0.6186 0.2113 1.9325 11470TIP3 H290985 0.703 5.131 13.452 0.1675 -0.2422 -1.6455 11471TIP3 OH290986 1.878 1.358 10.659 -0.4392 -0.4782 -0.0411 11471TIP3 H190987 1.891 1.448 10.627 0.9219 -0.6074 0.1143 11471TIP3 H290988 1.799 1.329 10.614 1.2073 -0.5709 -3.1740 11472TIP3 OH290989 4.016 6.231 13.591 -0.1042 -0.3000 0.3655 11472TIP3 H190990 4.028 6.156 13.533 -2.5896 -1.3195 1.0552 11472TIP3 H290991 3.974 6.297 13.537 -0.3681 -0.4185 0.4230 11473TIP3 OH290992 6.113 10.766 3.237 -0.4744 -0.1988 0.1656 11473TIP3 H190993 6.201 10.733 3.254 0.4445 1.0972 -1.7222 11473TIP3 H290994 6.107 10.844 3.292 -0.4365 -0.2601 0.2576 11474TIP3 OH290995 0.531 2.239 13.279 0.0229 -0.3459 -0.0381 11474TIP3 H190996 0.470 2.285 13.221 -0.1978 -0.6572 -0.0570 11474TIP3 H290997 0.618 2.265 13.249 -0.0750 -1.0260 -0.9467 11475TIP3 OH290998 7.557 11.473 0.335 -0.2842 -0.2726 0.1906 11475TIP3 H190999 7.470 11.478 0.294 -0.6883 -1.1177 0.8999 11475TIP3 H291000 7.584 11.383 0.322 -0.3885 -0.5379 1.6656 11476TIP3 OH291001 6.954 2.336 13.459 0.1924 -0.2496 -0.4620 11476TIP3 H191002 6.990 2.362 13.375 0.5279 -0.1502 -0.2918 11476TIP3 H291003 7.003 2.388 13.523 -0.7438 0.4147 -0.2637 11477TIP3 OH291004 8.261 5.473 11.422 0.1067 0.3914 0.0583 11477TIP3 H191005 8.231 5.409 11.486 0.7591 -0.3409 -0.3618 11477TIP3 H291006 8.306 5.540 11.475 -0.9183 0.7253 0.5317 11478TIP3 OH291007 2.913 2.165 1.045 -0.4997 0.2329 0.3496 11478TIP3 H191008 2.985 2.113 1.009 -1.6067 -0.3714 -1.0733 11478TIP3 H291009 2.955 2.219 1.113 1.1232 -0.7209 0.1723 11479TIP3 OH291010 9.453 10.979 11.626 -0.1554 -0.3950 0.3564 11479TIP3 H191011 9.456 11.020 11.540 -0.4889 -0.9543 0.0717 11479TIP3 H291012 9.497 10.895 11.615 0.4292 -0.1761 0.9079 11480TIP3 OH291013 2.349 4.497 10.914 -0.4434 -0.0331 0.7082 11480TIP3 H191014 2.347 4.407 10.947 -1.3565 0.3095 1.6388 11480TIP3 H291015 2.390 4.489 10.827 -0.7440 -1.3836 0.6548 11481TIP3 OH291016 11.562 2.367 10.363 1.1910 -0.8914 -0.0181 11481TIP3 H191017 11.613 2.287 10.351 2.1777 -0.4308 0.9535 11481TIP3 H291018 11.617 2.436 10.327 1.6358 -0.2880 1.7230 11482TIP3 OH291019 1.876 4.477 9.666 0.4686 -0.1447 -0.1229 11482TIP3 H191020 1.781 4.488 9.656 0.4148 1.6887 1.6472 11482TIP3 H291021 1.913 4.533 9.598 0.2826 -0.3200 -0.3725 11483TIP3 OH291022 11.305 5.018 11.928 0.4459 -0.3370 0.2397 11483TIP3 H191023 11.233 5.029 11.865 0.3805 1.1786 0.5539 11483TIP3 H291024 11.261 4.992 12.009 0.2719 0.2531 0.3401 11484TIP3 OH291025 11.121 4.867 12.097 0.2005 0.8780 -0.2866 11484TIP3 H191026 11.058 4.844 12.028 -0.2951 0.8524 0.1659 11484TIP3 H291027 11.136 4.784 12.143 1.5597 0.6036 -1.1807 11485TIP3 OH291028 11.231 10.428 13.561 0.7791 0.1208 0.0337 11485TIP3 H191029 11.233 10.522 13.580 -0.6005 0.5930 -1.9556 11485TIP3 H291030 11.163 10.393 13.619 -0.6281 0.8608 -1.1202 11486TIP3 OH291031 1.372 8.881 12.526 1.1418 0.0745 -0.5520 11486TIP3 H191032 1.372 8.794 12.566 2.4928 0.8437 1.3032 11486TIP3 H291033 1.282 8.895 12.499 0.8958 -1.8827 -0.8955 11487TIP3 OH291034 2.728 8.030 12.418 0.3123 0.0215 0.3236 11487TIP3 H191035 2.808 8.053 12.371 0.5654 0.6201 1.0365 11487TIP3 H291036 2.724 8.092 12.491 0.2044 -1.2302 1.4063 11488TIP3 OH291037 2.194 0.341 1.367 0.1479 0.0373 -0.6225 11488TIP3 H191038 2.100 0.353 1.355 -0.0121 -1.0377 -0.6082 11488TIP3 H291039 2.231 0.347 1.279 0.2090 1.4324 -0.5212 11489TIP3 OH291040 10.801 8.908 11.332 -0.0647 0.3807 -0.5339 11489TIP3 H191041 10.847 8.824 11.325 -0.9259 -0.1606 0.0832 11489TIP3 H291042 10.865 8.973 11.302 1.6505 -0.1772 1.6762 11490TIP3 OH291043 5.646 4.261 12.749 -0.3521 -0.2042 0.0313 11490TIP3 H191044 5.628 4.279 12.841 0.5773 -0.8899 0.3626 11490TIP3 H291045 5.604 4.333 12.701 -2.7453 -0.9630 0.8060 11491TIP3 OH291046 10.519 1.864 1.434 -0.1605 -0.3968 -0.0020 11491TIP3 H191047 10.449 1.802 1.454 1.2582 -2.0818 -0.0045 11491TIP3 H291048 10.512 1.877 1.339 -1.8155 1.2312 0.2818 11492TIP3 OH291049 9.798 9.319 11.035 0.2105 0.2295 0.6514 11492TIP3 H191050 9.881 9.310 10.987 0.5468 0.0918 1.2490 11492TIP3 H291051 9.734 9.272 10.981 0.0341 2.1939 -0.9659 11493TIP3 OH291052 4.641 4.676 12.924 0.0630 0.4682 -0.3244 11493TIP3 H191053 4.646 4.772 12.925 -0.4479 0.5301 -1.4710 11493TIP3 H291054 4.677 4.651 12.838 1.0701 -0.4418 0.3416 11494TIP3 OH291055 10.894 5.593 10.462 -0.4403 -0.3226 0.1047 11494TIP3 H191056 10.837 5.516 10.476 -0.2747 -0.5201 -0.3023 11494TIP3 H291057 10.884 5.644 10.542 0.7725 -1.6249 1.1498 11495TIP3 OH291058 3.032 11.170 10.825 0.3710 -0.2727 -0.3631 11495TIP3 H191059 3.044 11.076 10.812 0.2980 -1.0563 3.8999 11495TIP3 H291060 3.118 11.201 10.853 0.0254 0.6409 -0.2899 11496TIP3 OH291061 3.317 5.813 9.635 -0.4168 -0.5362 0.1577 11496TIP3 H191062 3.388 5.861 9.677 -1.2442 -0.5540 1.6635 11496TIP3 H291063 3.263 5.881 9.595 0.0299 -0.4573 -0.3041 11497TIP3 OH291064 0.176 1.250 11.379 0.0966 0.4310 -0.5371 11497TIP3 H191065 0.136 1.279 11.461 1.3048 -1.4623 0.8138 11497TIP3 H291066 0.116 1.281 11.311 -1.6184 0.9886 1.1354 11498TIP3 OH291067 5.313 10.542 12.030 0.2806 0.5782 0.1465 11498TIP3 H191068 5.270 10.614 11.983 -0.2034 0.5639 0.5557 11498TIP3 H291069 5.395 10.529 11.984 0.5276 1.6204 0.2541 11499TIP3 OH291070 9.582 9.138 1.159 0.8792 0.2998 0.3440 11499TIP3 H191071 9.522 9.065 1.144 0.7984 0.5512 -0.5821 11499TIP3 H291072 9.622 9.119 1.244 -0.6445 0.2174 1.0717 11500TIP3 OH291073 1.303 6.964 0.808 0.3910 0.2975 -0.0130 11500TIP3 H191074 1.326 6.949 0.716 1.4191 -0.4527 0.3542 11500TIP3 H291075 1.383 6.996 0.849 0.3509 -0.7078 0.9132 11501TIP3 OH291076 3.073 11.083 0.307 0.1973 -0.9556 -0.2475 11501TIP3 H191077 3.153 11.126 0.277 0.1244 1.1180 2.1756 11501TIP3 H291078 3.002 11.132 0.264 0.1864 -0.2586 0.5270 11502TIP3 OH291079 1.048 3.244 12.656 -0.4010 -0.5815 0.4088 11502TIP3 H191080 1.003 3.160 12.657 -0.2383 -0.7435 -1.7073 11502TIP3 H291081 0.998 3.298 12.595 0.2965 0.3942 0.6671 11503TIP3 OH291082 1.985 4.845 11.870 0.6525 0.0441 0.2089 11503TIP3 H191083 2.031 4.929 11.876 3.1428 -1.2762 1.1876 11503TIP3 H291084 2.030 4.799 11.799 0.0917 -0.8972 0.4537 11504TIP3 OH291085 2.585 2.523 13.138 0.3757 -0.6697 -0.1140 11504TIP3 H191086 2.669 2.568 13.142 -0.0640 0.2131 -0.4554 11504TIP3 H291087 2.540 2.549 13.218 0.3986 -1.0781 0.0304 11505TIP3 OH291088 6.829 2.172 12.076 -0.1002 -0.7260 0.4744 11505TIP3 H191089 6.792 2.088 12.104 0.0872 -1.0574 -0.2481 11505TIP3 H291090 6.918 2.173 12.113 -0.7713 0.0733 2.2161 11506TIP3 OH291091 10.564 9.462 13.136 -0.2133 -0.2834 0.0347 11506TIP3 H191092 10.606 9.396 13.080 -1.2698 -2.7494 1.9412 11506TIP3 H291093 10.517 9.519 13.075 -0.8080 -2.4713 -1.6702 11507TIP3 OH291094 8.772 4.206 4.640 -0.2652 -0.0256 -0.5537 11507TIP3 H191095 8.714 4.149 4.692 -0.3529 0.5509 -0.0162 11507TIP3 H291096 8.729 4.291 4.640 1.0111 0.6568 0.6011 11508TIP3 OH291097 3.043 10.243 10.057 0.0233 0.3124 -0.1823 11508TIP3 H191098 3.089 10.325 10.076 0.6003 0.3767 -1.7499 11508TIP3 H291099 3.097 10.176 10.100 0.8628 0.5229 -0.8944 11509TIP3 OH291100 9.433 2.938 2.350 0.0471 0.2738 -0.0670 11509TIP3 H191101 9.345 2.935 2.388 -0.2708 -1.6847 -0.8511 11509TIP3 H291102 9.481 2.999 2.406 -0.7448 -1.5042 2.7186 11510TIP3 OH291103 2.068 5.462 2.922 0.1401 0.1351 0.2636 11510TIP3 H191104 1.998 5.524 2.944 -0.3311 -0.0043 -0.7566 11510TIP3 H291105 2.069 5.400 2.995 -1.0657 -0.0715 0.1260 11511TIP3 OH291106 1.966 10.382 12.316 -0.3233 -0.2473 0.1007 11511TIP3 H191107 1.939 10.290 12.309 -2.0881 0.1740 0.7441 11511TIP3 H291108 2.007 10.390 12.402 0.1660 -0.4939 -0.1054 11512TIP3 OH291109 4.020 5.909 12.600 0.7231 -0.2501 -0.8160 11512TIP3 H191110 3.979 5.995 12.602 0.4336 -0.3999 -0.2600 11512TIP3 H291111 4.112 5.927 12.580 0.4155 0.0877 -1.9686 11513TIP3 OH291112 5.899 3.509 8.588 0.3443 -0.2297 0.1829 11513TIP3 H191113 5.815 3.552 8.608 -0.4751 -0.4270 -2.4538 11513TIP3 H291114 5.898 3.429 8.640 -1.4348 -0.5575 -0.2919 11514TIP3 OH291115 4.976 9.559 10.296 -0.5546 -0.0942 -0.0487 11514TIP3 H191116 4.952 9.559 10.203 -0.9310 2.2321 0.0017 11514TIP3 H291117 4.898 9.528 10.341 -0.3470 -1.3088 -0.4618 11515TIP3 OH291118 10.140 0.279 11.478 -0.1692 0.1309 0.3097 11515TIP3 H191119 10.223 0.326 11.478 0.2169 -0.5298 1.0715 11515TIP3 H291120 10.139 0.233 11.394 1.3883 -1.7831 1.2508 11516TIP3 OH291121 3.686 6.979 12.318 0.1762 0.0209 0.1691 11516TIP3 H191122 3.727 7.063 12.298 -0.3413 0.2906 0.2446 11516TIP3 H291123 3.727 6.918 12.256 -1.0718 0.7524 -1.4654 11517TIP3 OH291124 2.328 9.757 2.157 0.5477 0.3406 -0.1426 11517TIP3 H191125 2.320 9.790 2.068 0.1269 3.3588 0.9063 11517TIP3 H291126 2.331 9.835 2.212 -1.7346 -1.3825 2.7352 11518TIP3 OH291127 3.425 2.895 2.257 0.3631 -0.0940 -0.0328 11518TIP3 H191128 3.379 2.976 2.280 -0.8189 -0.5904 -0.6067 11518TIP3 H291129 3.457 2.861 2.341 0.2904 0.6056 0.2900 11519TIP3 OH291130 1.293 5.353 10.085 0.6746 0.7151 0.6567 11519TIP3 H191131 1.320 5.303 10.162 1.3088 -1.9143 -1.1505 11519TIP3 H291132 1.197 5.347 10.086 0.7395 -0.8729 0.3405 11520TIP3 OH291133 8.787 11.173 8.663 1.1175 0.1371 0.0374 11520TIP3 H191134 8.816 11.102 8.606 3.5929 0.6873 0.5120 11520TIP3 H291135 8.691 11.169 8.659 1.1974 -1.7330 -1.7537 11521TIP3 OH291136 4.468 2.779 0.054 -0.0493 0.3390 0.0046 11521TIP3 H191137 4.553 2.741 0.031 -0.3213 -0.3475 0.0865 11521TIP3 H291138 4.477 2.872 0.036 -0.0028 -0.0438 -2.1327 11522TIP3 OH291139 2.350 6.174 0.891 -0.0027 0.0169 -0.0658 11522TIP3 H191140 2.283 6.114 0.858 0.4506 0.8468 -2.6963 11522TIP3 H291141 2.305 6.225 0.958 -2.6969 1.7615 -2.9260 11523TIP3 OH291142 2.596 6.883 9.780 -0.2562 0.2242 0.4587 11523TIP3 H191143 2.665 6.838 9.829 -0.5834 0.8259 1.5078 11523TIP3 H291144 2.524 6.821 9.775 0.3908 -0.4626 -0.7671 11524TIP3 OH291145 10.720 9.183 0.606 -0.2188 -0.1480 1.1400 11524TIP3 H191146 10.789 9.168 0.670 -0.4282 1.9393 1.9129 11524TIP3 H291147 10.667 9.103 0.609 0.4288 -0.5482 2.7316 11525TIP3 OH291148 0.984 7.115 9.581 0.6681 0.0913 0.5614 11525TIP3 H191149 0.947 7.046 9.636 1.9259 -0.4465 0.7649 11525TIP3 H291150 1.033 7.171 9.643 -0.9787 1.6652 0.5352 11526TIP3 OH291151 0.962 4.648 9.370 0.0131 -0.3363 -0.4874 11526TIP3 H191152 0.904 4.723 9.360 1.8742 1.5851 2.0844 11526TIP3 H291153 0.939 4.610 9.455 1.4224 -0.5276 -0.1716 11527TIP3 OH291154 10.557 6.903 13.409 -0.6588 -0.6348 0.1555 11527TIP3 H191155 10.570 6.819 13.365 -1.6280 -1.1163 0.7678 11527TIP3 H291156 10.518 6.959 13.343 1.7307 -0.0282 -0.8597 11528TIP3 OH291157 8.996 5.888 9.116 -0.0157 0.5312 -0.2544 11528TIP3 H191158 8.949 5.825 9.171 0.1672 -1.9090 -2.6610 11528TIP3 H291159 9.081 5.846 9.099 0.0069 1.2580 -2.2061 11529TIP3 OH291160 11.661 2.620 11.943 0.2759 -0.2888 -0.3143 11529TIP3 H191161 11.588 2.558 11.937 0.2250 -0.2956 0.2630 11529TIP3 H291162 11.623 2.704 11.914 -0.1082 -0.1851 0.4562 11530TIP3 OH291163 11.396 5.812 9.462 -0.5515 0.4485 0.5995 11530TIP3 H191164 11.339 5.880 9.498 0.7879 1.8587 0.1799 11530TIP3 H291165 11.354 5.730 9.488 -2.5573 1.4049 0.6062 11531TIP3 OH291166 1.372 1.727 12.268 -0.0993 -0.1940 -0.3617 11531TIP3 H191167 1.444 1.761 12.214 -1.0206 1.0985 -0.8070 11531TIP3 H291168 1.413 1.658 12.321 1.2625 -0.1132 -1.2646 11532TIP3 OH291169 2.267 6.190 1.709 0.6501 0.0105 0.0743 11532TIP3 H191170 2.321 6.142 1.646 1.5594 -0.6098 1.2822 11532TIP3 H291171 2.255 6.129 1.782 -0.8265 0.5213 0.2912 11533TIP3 OH291172 0.125 8.892 10.069 -0.0785 0.2666 -0.4057 11533TIP3 H191173 0.130 8.808 10.023 0.0320 -0.2662 0.5473 11533TIP3 H291174 0.191 8.885 10.138 -3.2510 -0.8031 2.7886 11534TIP3 OH291175 5.093 2.978 11.251 0.2082 0.1215 -0.2728 11534TIP3 H191176 5.148 3.047 11.288 -0.9028 1.5212 -1.1418 11534TIP3 H291177 5.128 2.963 11.163 -0.4768 0.6675 -0.6458 11535TIP3 OH291178 9.393 3.555 11.659 0.2377 0.6074 -0.1176 11535TIP3 H191179 9.375 3.466 11.688 -0.6714 0.5284 -0.8733 11535TIP3 H291180 9.399 3.549 11.563 3.1752 0.8528 -0.0393 11536TIP3 OH291181 9.609 7.528 10.858 -0.4317 -0.6998 0.2660 11536TIP3 H191182 9.629 7.438 10.883 2.1791 -0.3194 -0.1802 11536TIP3 H291183 9.563 7.520 10.774 1.2494 -1.6343 -0.6348 11537TIP3 OH291184 9.846 5.319 1.908 0.2895 0.2688 0.6471 11537TIP3 H191185 9.881 5.254 1.848 -1.6019 0.0781 -0.3369 11537TIP3 H291186 9.912 5.327 1.978 1.5654 -1.0354 -0.3658 11538TIP3 OH291187 10.247 11.209 11.567 0.2559 -0.3524 0.4995 11538TIP3 H191188 10.287 11.144 11.626 -2.7384 -1.3637 1.6182 11538TIP3 H291189 10.173 11.163 11.528 0.9070 0.9571 -2.5994 11539TIP3 OH291190 2.357 5.994 10.599 0.8113 0.0091 0.3662 11539TIP3 H191191 2.316 6.012 10.684 0.5576 -0.4706 0.3490 11539TIP3 H291192 2.434 5.941 10.620 -0.5060 -2.1154 0.1487 11540TIP3 OH291193 9.204 2.983 0.544 -0.2273 -0.4370 0.8197 11540TIP3 H191194 9.184 2.957 0.634 0.8903 0.0198 1.2223 11540TIP3 H291195 9.217 3.078 0.549 -2.8270 0.0649 -0.3511 11541TIP3 OH291196 5.151 3.841 11.567 0.1554 -0.3825 0.0949 11541TIP3 H191197 5.124 3.765 11.618 -4.0935 0.2132 -0.8729 11541TIP3 H291198 5.158 3.911 11.631 0.7822 -0.8667 0.5698 11542TIP3 OH291199 5.866 10.755 3.811 -0.3682 -0.0270 -0.2851 11542TIP3 H191200 5.812 10.692 3.859 0.1026 -0.4563 -0.3146 11542TIP3 H291201 5.863 10.726 3.720 -0.9999 0.6045 -0.4741 11543TIP3 OH291202 10.731 6.628 9.173 -0.1861 0.3810 0.6718 11543TIP3 H191203 10.726 6.717 9.209 -0.1522 2.0384 -3.0032 11543TIP3 H291204 10.640 6.606 9.151 -0.1540 -0.4397 1.2901 11544TIP3 OH291205 4.249 1.888 0.438 0.1002 -0.4891 0.8680 11544TIP3 H191206 4.257 1.917 0.529 -0.0332 -0.2004 0.7897 11544TIP3 H291207 4.268 1.967 0.387 -2.5110 0.1086 0.6494 11545TIP3 OH291208 3.781 6.185 2.386 0.2844 0.4920 -0.0170 11545TIP3 H191209 3.802 6.170 2.479 -0.0640 -1.4222 -0.1975 11545TIP3 H291210 3.863 6.216 2.348 1.2984 -1.4912 0.3933 11546TIP3 OH291211 4.434 5.801 12.018 0.0462 0.0268 -0.0086 11546TIP3 H191212 4.406 5.727 11.964 0.2021 -1.4113 1.7710 11546TIP3 H291213 4.460 5.761 12.101 1.8734 1.8995 0.4112 11547TIP3 OH291214 10.547 5.517 11.497 -0.1320 0.8017 0.7294 11547TIP3 H191215 10.539 5.589 11.435 -0.6617 0.6410 0.6099 11547TIP3 H291216 10.526 5.555 11.582 -1.7022 0.5048 0.4937 11548TIP3 OH291217 11.527 8.324 11.008 -0.1605 0.0311 -0.2336 11548TIP3 H191218 11.586 8.395 10.980 0.1242 -0.0212 0.2198 11548TIP3 H291219 11.440 8.364 11.010 0.2043 0.8354 1.5703 11549TIP3 OH291220 8.128 1.824 11.835 0.0540 -0.3437 -0.0774 11549TIP3 H191221 8.134 1.899 11.894 2.2736 -0.7654 0.3393 11549TIP3 H291222 8.062 1.849 11.771 0.6554 1.9378 0.0974 11550TIP3 OH291223 1.046 6.869 1.820 -0.5813 0.7428 0.1287 11550TIP3 H191224 1.074 6.791 1.868 -1.0644 -0.1211 -0.9413 11550TIP3 H291225 1.090 6.942 1.864 0.6604 -0.2271 0.5408 11551TIP3 OH291226 2.813 9.533 12.798 0.0004 -0.1951 -0.1231 11551TIP3 H191227 2.874 9.606 12.812 1.3400 -1.5933 1.9082 11551TIP3 H291228 2.811 9.522 12.703 -1.9929 3.8077 -0.7599 11552TIP3 OH291229 1.712 2.623 11.285 0.3986 -0.0303 0.1270 11552TIP3 H191230 1.713 2.528 11.294 -0.5413 -0.1542 -0.9237 11552TIP3 H291231 1.788 2.652 11.336 1.0346 -1.3785 0.0066 11553TIP3 OH291232 1.805 2.855 3.902 -0.4054 0.1304 0.1382 11553TIP3 H191233 1.798 2.772 3.950 -0.2545 -1.0471 -1.7547 11553TIP3 H291234 1.885 2.896 3.936 0.4301 -1.2996 -0.0043 11554TIP3 OH291235 2.519 4.426 11.640 0.2650 0.4535 0.6798 11554TIP3 H191236 2.600 4.389 11.605 -1.0129 -3.2434 1.1700 11554TIP3 H291237 2.535 4.431 11.735 -0.1985 -0.8838 0.8569 11555TIP3 OH291238 1.292 0.074 4.015 0.7972 0.2832 -0.0034 11555TIP3 H191239 1.282 0.005 3.949 1.9685 0.9000 -0.8705 11555TIP3 H291240 1.379 0.059 4.053 0.2259 0.0696 1.2658 11556TIP3 OH291241 9.900 5.560 12.474 0.1867 -0.7746 -0.4483 11556TIP3 H191242 9.907 5.473 12.436 0.8822 0.5031 -3.6139 11556TIP3 H291243 9.813 5.591 12.448 0.0496 -0.4073 0.4037 11557TIP3 OH291244 3.515 1.690 0.334 0.1368 -0.2555 -0.3650 11557TIP3 H191245 3.494 1.675 0.426 2.4776 -3.5781 -0.1919 11557TIP3 H291246 3.438 1.660 0.286 -0.1640 -0.8541 0.4804 11558TIP3 OH291247 3.298 5.349 10.158 -0.2843 0.0966 0.4432 11558TIP3 H191248 3.278 5.280 10.221 -2.7822 -0.6074 -0.9582 11558TIP3 H291249 3.224 5.348 10.097 1.0665 2.0043 -1.3981 11559TIP3 OH291250 11.436 0.391 12.523 0.1120 0.7055 -0.5169 11559TIP3 H191251 11.342 0.378 12.534 0.1659 1.0199 0.3900 11559TIP3 H291252 11.444 0.468 12.467 -0.1871 -1.4273 -3.7126 11560TIP3 OH291253 8.474 0.505 0.266 0.0422 -0.3223 0.1763 11560TIP3 H191254 8.440 0.449 0.336 0.0753 0.9443 1.2403 11560TIP3 H291255 8.504 0.444 0.199 1.3387 -1.6365 1.8726 11561TIP3 OH291256 1.508 5.078 1.242 -0.4861 0.7181 -0.2457 11561TIP3 H191257 1.532 5.060 1.332 -0.7121 -0.2961 -0.3782 11561TIP3 H291258 1.429 5.026 1.227 -0.9827 1.5907 -0.7473 11562TIP3 OH291259 8.819 8.015 1.357 -0.9993 0.1062 0.2093 11562TIP3 H191260 8.808 7.926 1.322 -0.5038 -1.0699 2.8030 11562TIP3 H291261 8.900 8.011 1.407 -2.6002 0.9981 3.1381 11563TIP3 OH291262 11.167 0.575 8.962 0.2021 0.4474 0.2213 11563TIP3 H191263 11.167 0.553 8.869 1.9766 1.2903 -0.0236 11563TIP3 H291264 11.216 0.504 9.003 -0.1639 0.3287 0.4601 11564TIP3 OH291265 11.150 8.738 11.500 0.3806 0.5087 -0.2511 11564TIP3 H191266 11.207 8.788 11.442 -0.6895 1.8431 -0.1980 11564TIP3 H291267 11.091 8.803 11.538 -1.5323 -0.8728 -0.7158 11565TIP3 OH291268 7.585 2.804 3.098 -1.1858 -0.0433 0.0550 11565TIP3 H191269 7.632 2.878 3.137 -1.9643 0.2451 0.4696 11565TIP3 H291270 7.568 2.745 3.171 -1.9898 0.1409 0.0306 11566TIP3 OH291271 0.953 0.768 9.926 -0.2452 -0.2870 -0.1664 11566TIP3 H191272 0.897 0.846 9.930 -0.5688 -0.5339 0.1390 11566TIP3 H291273 1.042 0.802 9.938 -0.3943 0.0274 0.0611 11567TIP3 OH291274 6.832 3.345 13.500 -0.0657 0.1272 -0.3494 11567TIP3 H191275 6.865 3.428 13.467 -0.8445 0.0937 -1.2777 11567TIP3 H291276 6.809 3.362 13.591 -3.0596 1.8560 -1.2736 11568TIP3 OH291277 2.520 10.615 8.656 0.3557 -0.3218 -0.1204 11568TIP3 H191278 2.597 10.563 8.680 0.3499 -0.6565 -0.8013 11568TIP3 H291279 2.449 10.552 8.652 0.0806 -0.0408 0.3373 11569TIP3 OH291280 2.164 0.747 12.218 -0.1188 0.3867 -1.2351 11569TIP3 H191281 2.069 0.732 12.218 -0.1453 0.2163 0.5738 11569TIP3 H291282 2.175 0.835 12.184 -0.8798 0.1960 -2.0019 11570TIP3 OH291283 4.317 6.450 11.184 0.3773 0.2019 0.3536 11570TIP3 H191284 4.298 6.371 11.133 -0.7936 0.2272 0.7345 11570TIP3 H291285 4.234 6.473 11.226 0.5969 1.8179 0.0015 11571TIP3 OH291286 10.461 7.154 10.980 -0.4885 0.6188 -0.0983 11571TIP3 H191287 10.381 7.127 10.934 -0.9266 0.7239 0.5932 11571TIP3 H291288 10.517 7.190 10.911 -0.6765 -0.2524 -0.7356 11572TIP3 OH291289 0.558 9.098 8.951 0.3571 0.3165 0.0179 11572TIP3 H191290 0.645 9.098 8.913 0.1791 -1.3271 -0.4400 11572TIP3 H291291 0.515 9.021 8.914 -0.1328 -0.8566 2.7758 11573TIP3 OH291292 2.914 9.039 12.892 0.9253 0.6610 0.2151 11573TIP3 H191293 2.949 8.975 12.954 0.9250 1.0033 0.5751 11573TIP3 H291294 2.825 9.056 12.923 0.6904 0.3303 -0.2735 11574TIP3 OH291295 3.431 7.625 12.378 -0.3779 0.3006 0.1372 11574TIP3 H191296 3.520 7.594 12.396 -1.3214 -2.4888 0.3883 11574TIP3 H291297 3.442 7.685 12.304 1.5698 -1.2839 -0.9867 11575TIP3 OH291298 10.585 4.748 0.223 -0.7086 0.4086 0.2138 11575TIP3 H191299 10.580 4.780 0.314 -0.4586 1.4199 -0.1180 11575TIP3 H291300 10.678 4.735 0.207 -0.7759 -0.0742 0.1946 11576TIP3 OH291301 10.464 2.345 12.950 -0.1632 0.2075 0.4565 11576TIP3 H191302 10.398 2.332 12.881 0.9657 -0.2035 -0.5802 11576TIP3 H291303 10.502 2.258 12.963 0.9399 0.6467 0.2451 11577TIP3 OH291304 0.738 8.878 10.568 0.2313 0.3642 -0.1323 11577TIP3 H191305 0.755 8.918 10.653 0.4659 0.5712 -0.2767 11577TIP3 H291306 0.654 8.834 10.579 0.9433 -0.8628 0.6638 11578TIP3 OH291307 8.747 4.845 12.825 0.6138 0.4351 0.2415 11578TIP3 H191308 8.832 4.866 12.785 1.0786 -1.1306 0.3554 11578TIP3 H291309 8.767 4.828 12.917 -0.0082 1.0747 0.5101 11579TIP3 OH291310 9.500 3.062 1.037 -0.0317 -0.2809 -0.6662 11579TIP3 H191311 9.440 3.018 0.977 -0.0601 -0.6684 -0.3578 11579TIP3 H291312 9.582 3.014 1.029 0.1796 0.1179 -0.9289 11580TIP3 OH291313 2.850 3.045 12.046 0.1079 0.8439 -0.2507 11580TIP3 H191314 2.901 2.994 12.109 0.4303 1.0757 -0.3255 11580TIP3 H291315 2.804 2.979 11.994 0.6584 0.6210 -0.4598 11581TIP3 OH291316 7.406 2.158 12.579 0.9206 -0.3958 0.0037 11581TIP3 H191317 7.491 2.125 12.610 -0.4934 -3.0727 1.3954 11581TIP3 H291318 7.377 2.218 12.648 1.6754 0.5289 -0.4782 11582TIP3 OH291319 6.176 7.696 12.691 0.2685 0.1833 -0.2886 11582TIP3 H191320 6.131 7.773 12.725 -0.6291 -0.1656 -0.6754 11582TIP3 H291321 6.150 7.625 12.749 0.2912 -0.0273 -0.5332 11583TIP3 OH291322 8.864 3.328 12.053 -0.7382 0.6784 -0.7572 11583TIP3 H191323 8.780 3.340 12.096 -1.2108 0.0101 -1.4633 11583TIP3 H291324 8.868 3.399 11.989 0.2489 2.0620 0.7555 11584TIP3 OH291325 4.200 2.693 10.603 -0.2902 -0.4018 -0.2052 11584TIP3 H191326 4.231 2.629 10.667 -0.4034 -0.5379 -0.2842 11584TIP3 H291327 4.183 2.641 10.524 1.6295 0.0281 -0.9502 11585TIP3 OH291328 1.540 10.204 10.697 -0.1882 0.3084 0.0124 11585TIP3 H191329 1.476 10.254 10.748 -1.0226 -0.2756 -0.4309 11585TIP3 H291330 1.488 10.161 10.629 0.8583 0.9547 -1.2693 11586TIP3 OH291331 10.974 0.518 9.851 0.2527 -0.1000 -0.3047 11586TIP3 H191332 11.022 0.532 9.770 -0.0570 -0.9411 -0.6421 11586TIP3 H291333 10.882 0.517 9.825 0.0821 0.6154 0.2106 11587TIP3 OH291334 11.417 3.600 11.215 0.4853 -0.0411 -0.4979 11587TIP3 H191335 11.409 3.506 11.231 0.2693 -0.0742 -0.7923 11587TIP3 H291336 11.510 3.619 11.231 0.8151 -0.5470 -1.6716 11588TIP3 OH291337 3.472 0.999 10.677 -0.7619 0.2801 -0.0875 11588TIP3 H191338 3.564 1.024 10.676 -0.5762 -0.3878 -0.0581 11588TIP3 H291339 3.424 1.082 10.671 -0.1627 0.6334 0.0085 11589TIP3 OH291340 0.498 0.091 9.405 -0.1184 -0.5802 0.4921 11589TIP3 H191341 0.580 0.139 9.397 -0.2931 -0.3004 0.3399 11589TIP3 H291342 0.430 0.159 9.400 -0.4026 -0.9272 -0.5804 11590TIP3 OH291343 10.867 8.588 3.530 -0.2738 0.2831 0.4254 11590TIP3 H191344 10.819 8.513 3.495 0.1477 0.5426 -0.7502 11590TIP3 H291345 10.880 8.567 3.623 0.7583 -1.6131 -0.0944 11591TIP3 OH291346 4.769 3.673 8.878 0.4487 -0.1510 0.0860 11591TIP3 H191347 4.700 3.614 8.845 1.9896 -2.0964 0.1264 11591TIP3 H291348 4.836 3.671 8.810 0.8385 1.0661 0.4140 11592TIP3 OH291349 2.434 2.498 11.713 0.0842 0.1220 -0.1434 11592TIP3 H191350 2.490 2.442 11.767 -2.0494 -1.4971 0.5072 11592TIP3 H291351 2.345 2.473 11.737 -0.9475 1.5406 -2.2398 11593TIP3 OH291352 3.044 1.980 13.090 -0.1398 0.2015 -0.1592 11593TIP3 H191353 3.112 1.936 13.038 0.8501 1.4622 -0.0055 11593TIP3 H291354 3.019 2.055 13.036 0.7288 1.3964 1.0224 11594TIP3 OH291355 8.025 6.444 12.719 -0.3912 -0.2811 0.2727 11594TIP3 H191356 8.112 6.454 12.756 -0.1422 -1.7428 0.1544 11594TIP3 H291357 7.971 6.507 12.766 0.3884 -0.5308 1.5479 11595TIP3 OH291358 8.234 6.155 9.476 -0.1018 0.1616 -0.3985 11595TIP3 H191359 8.220 6.203 9.557 0.5119 1.0033 -0.7710 11595TIP3 H291360 8.168 6.087 9.476 -1.6073 1.5686 -0.2833 11596TIP3 OH291361 3.117 2.214 2.556 0.1974 0.1318 0.1104 11596TIP3 H191362 3.022 2.218 2.568 0.2375 0.6405 0.2788 11596TIP3 H291363 3.153 2.232 2.643 0.4493 -0.1830 0.0736 11597TIP3 OH291364 10.885 0.499 10.093 -0.5845 -0.1225 0.5815 11597TIP3 H191365 10.791 0.501 10.079 -0.4106 -0.2230 -0.7812 11597TIP3 H291366 10.922 0.517 10.006 0.6570 -1.3765 0.8186 11598TIP3 OH291367 0.493 7.898 10.808 -0.0845 0.2132 -0.4632 11598TIP3 H191368 0.515 7.932 10.895 -3.3144 -0.6096 0.8079 11598TIP3 H291369 0.516 7.806 10.811 -1.5588 -0.1674 0.1321 11599TIP3 OH291370 2.808 6.885 2.848 0.2621 0.0760 -0.3061 11599TIP3 H191371 2.865 6.923 2.781 0.4717 1.0624 0.4082 11599TIP3 H291372 2.720 6.911 2.822 -0.2829 -3.5826 -2.8528 11600TIP3 OH291373 7.965 6.562 0.352 0.3289 -0.4315 0.4810 11600TIP3 H191374 8.047 6.523 0.380 1.8929 1.3909 -1.2531 11600TIP3 H291375 7.990 6.647 0.317 -2.2366 -0.0719 -0.6837 11601TIP3 OH291376 4.751 8.028 2.224 -0.0333 0.4066 -0.8553 11601TIP3 H191377 4.828 7.978 2.251 -1.1798 -1.3569 -0.7033 11601TIP3 H291378 4.729 8.081 2.301 0.2312 -0.0918 -0.4306 11602TIP3 OH291379 10.126 10.653 11.248 0.2042 -0.2781 -0.0363 11602TIP3 H191380 10.121 10.559 11.265 -0.0160 -0.0168 1.4451 11602TIP3 H291381 10.099 10.695 11.330 -0.8242 1.0856 -1.0010 11603TIP3 OH291382 7.648 6.878 0.927 0.1375 -0.3403 0.1022 11603TIP3 H191383 7.594 6.948 0.891 -0.4967 -1.3914 -1.0913 11603TIP3 H291384 7.736 6.894 0.891 -0.1414 -0.4838 -0.6734 11604TIP3 OH291385 8.004 2.218 10.658 0.4538 -0.2958 0.0857 11604TIP3 H191386 7.968 2.151 10.599 0.9647 -1.5515 1.1369 11604TIP3 H291387 8.012 2.173 10.743 2.5224 0.5414 0.3992 11605TIP3 OH291388 6.771 5.471 2.289 0.0715 0.8629 0.0123 11605TIP3 H191389 6.737 5.557 2.311 -1.1552 -0.2261 2.8346 11605TIP3 H291390 6.857 5.488 2.250 -0.9504 3.3942 -1.4011 11606TIP3 OH291391 1.172 6.253 10.607 0.2489 -0.3774 0.7680 11606TIP3 H191392 1.180 6.167 10.648 -1.1216 -0.9408 -0.0932 11606TIP3 H291393 1.228 6.248 10.529 0.1622 -0.4909 0.7135 11607TIP3 OH291394 3.274 8.353 10.737 0.2310 0.2465 -0.3276 11607TIP3 H191395 3.272 8.446 10.760 0.8775 -0.2867 2.1617 11607TIP3 H291396 3.267 8.307 10.820 1.3317 -1.9457 -1.3447 11608TIP3 OH291397 4.350 8.791 11.774 0.2963 -0.6619 0.0890 11608TIP3 H191398 4.354 8.885 11.760 0.2947 -0.4608 1.3805 11608TIP3 H291399 4.328 8.780 11.866 2.0509 -1.9319 0.4157 11609TIP3 OH291400 1.644 3.030 3.113 -0.2743 -0.3872 0.1748 11609TIP3 H191401 1.701 3.058 3.042 1.4580 -2.5254 0.5946 11609TIP3 H291402 1.621 3.110 3.159 1.4162 0.7008 -0.7648 11610TIP3 OH291403 0.429 4.281 10.764 0.5792 -0.7049 -0.0126 11610TIP3 H191404 0.457 4.370 10.784 1.4984 -1.2949 1.5463 11610TIP3 H291405 0.362 4.262 10.830 0.5084 -1.2169 -0.2278 11611TIP3 OH291406 3.100 8.053 0.065 -0.1323 -0.4806 -0.2714 11611TIP3 H191407 3.104 7.966 0.026 -0.7850 -0.0405 -1.3726 11611TIP3 H291408 3.011 8.084 0.046 0.4567 0.9014 -0.9776 11612TIP3 OH291409 5.525 1.068 1.979 0.0554 0.2191 0.1909 11612TIP3 H191410 5.483 1.095 2.061 1.5369 0.3665 0.9353 11612TIP3 H291411 5.619 1.074 1.997 0.4473 1.4828 -1.9311 11613TIP3 OH291412 3.279 8.943 13.156 0.4883 -0.0979 -0.2988 11613TIP3 H191413 3.212 8.926 13.090 -1.2045 1.6425 0.8720 11613TIP3 H291414 3.265 8.875 13.222 0.7700 -0.5332 -0.6781 11614TIP3 OH291415 2.591 8.433 11.158 0.4565 -0.0633 0.7766 11614TIP3 H191416 2.496 8.432 11.172 0.8750 0.4666 4.4894 11614TIP3 H291417 2.610 8.347 11.122 -1.4082 -0.1821 -0.0643 11615TIP3 OH291418 1.005 10.783 10.177 0.2679 -0.2422 0.3726 11615TIP3 H191419 1.027 10.692 10.194 -0.2611 -0.3331 0.5697 11615TIP3 H291420 0.990 10.821 10.264 -0.4548 -0.2065 0.2366 11616TIP3 OH291421 10.614 7.082 0.673 0.1873 0.1309 -0.4433 11616TIP3 H191422 10.644 6.993 0.657 -2.3758 -1.0931 0.8897 11616TIP3 H291423 10.562 7.104 0.595 -0.1022 0.0067 -0.2865 11617TIP3 OH291424 9.932 6.506 2.924 0.3165 0.1043 0.3233 11617TIP3 H191425 9.898 6.595 2.934 0.1563 0.2888 -1.5492 11617TIP3 H291426 10.027 6.514 2.930 0.4396 0.7489 -1.8222 11618TIP3 OH291427 8.725 6.932 10.291 -0.5887 0.3738 0.4023 11618TIP3 H191428 8.660 6.868 10.320 0.2598 0.2470 2.1582 11618TIP3 H291429 8.791 6.932 10.360 1.3124 0.4772 -1.3403 11619TIP3 OH291430 10.380 7.588 4.124 -0.6425 -0.6308 0.3345 11619TIP3 H191431 10.433 7.642 4.066 -2.2961 1.4936 0.6676 11619TIP3 H291432 10.290 7.604 4.096 -1.4655 -0.0426 2.9947 11620TIP3 OH291433 4.095 4.977 11.369 -0.6287 0.6710 -0.1112 11620TIP3 H191434 4.164 4.911 11.362 -0.4576 0.5081 2.2790 11620TIP3 H291435 4.074 5.000 11.278 2.9478 1.1586 -0.9666 11621TIP3 OH291436 2.991 2.838 9.772 -0.2831 0.1393 -0.0846 11621TIP3 H191437 2.983 2.787 9.692 1.0247 1.9889 -1.4722 11621TIP3 H291438 2.901 2.844 9.805 -0.6286 -2.1007 -0.3917 11622TIP3 OH291439 5.427 6.013 10.198 0.0025 -0.0025 -0.2074 11622TIP3 H191440 5.334 6.022 10.175 0.0028 1.7204 0.2746 11622TIP3 H291441 5.437 5.921 10.221 -1.5788 -0.2519 -0.3493 11623TIP3 OH291442 2.425 0.882 0.809 -0.6269 0.1402 -0.1181 11623TIP3 H191443 2.351 0.856 0.753 -0.3966 -0.8990 0.0313 11623TIP3 H291444 2.390 0.953 0.863 -1.2047 0.3684 -0.7653 11624TIP3 OH291445 4.642 7.254 10.493 -0.0294 0.0463 -0.0935 11624TIP3 H191446 4.666 7.285 10.406 0.3413 -0.5285 -0.2000 11624TIP3 H291447 4.717 7.204 10.522 0.1137 0.7604 0.8298 11625TIP3 OH291448 9.688 1.443 4.379 -0.1073 0.1144 -0.0221 11625TIP3 H191449 9.648 1.390 4.447 -1.9136 1.1885 -0.1886 11625TIP3 H291450 9.771 1.472 4.417 0.2631 -1.6454 0.5810 11626TIP3 OH291451 7.134 0.326 9.554 0.5592 0.2636 -0.1513 11626TIP3 H191452 7.089 0.351 9.635 0.4277 -0.1614 -0.0911 11626TIP3 H291453 7.224 0.309 9.580 0.3170 -0.7487 0.0753 11627TIP3 OH291454 5.138 2.094 11.738 0.6419 0.1594 -0.3899 11627TIP3 H191455 5.070 2.028 11.741 1.6501 -0.8775 1.3237 11627TIP3 H291456 5.117 2.148 11.662 -3.4497 1.4146 1.3681 11628TIP3 OH291457 10.468 2.474 12.541 0.0733 0.0359 0.2185 11628TIP3 H191458 10.532 2.497 12.609 -0.0069 0.0773 0.2797 11628TIP3 H291459 10.508 2.399 12.496 1.5774 1.8461 -1.6964 11629TIP3 OH291460 2.806 6.404 11.164 0.2478 -0.3888 -0.0605 11629TIP3 H191461 2.831 6.318 11.198 0.5992 0.0015 0.6798 11629TIP3 H291462 2.713 6.412 11.184 -0.0460 -1.0372 -1.0923 11630TIP3 OH291463 1.870 6.503 0.035 -0.0362 0.3424 0.4110 11630TIP3 H191464 1.865 6.575 -0.027 1.0225 -0.3121 -0.4737 11630TIP3 H291465 1.807 6.439 0.004 -0.6925 0.6913 0.9755 11631TIP3 OH291466 8.143 2.218 12.982 -0.2981 -0.1304 0.3686 11631TIP3 H191467 8.158 2.129 12.949 -1.2534 -0.3030 0.3552 11631TIP3 H291468 8.182 2.275 12.915 -0.3300 -0.5255 0.0087 11632TIP3 OH291469 3.102 0.298 -0.011 -0.6989 -0.2851 0.1208 11632TIP3 H191470 3.164 0.228 -0.033 -2.5781 -1.0417 -3.7087 11632TIP3 H291471 3.036 0.256 0.044 0.4483 -0.2761 1.5631 11633TIP3 OH291472 0.131 7.208 13.568 -0.6767 -0.1034 0.4077 11633TIP3 H191473 0.168 7.296 13.560 -0.4365 -0.3451 -1.7370 11633TIP3 H291474 0.041 7.217 13.539 -0.3404 -0.7211 -0.9427 11634TIP3 OH291475 8.415 3.515 9.128 -0.3771 -0.0459 0.3248 11634TIP3 H191476 8.395 3.467 9.048 -1.2070 1.7003 -0.5723 11634TIP3 H291477 8.466 3.591 9.099 -0.5826 0.5532 1.4605 11635TIP3 OH291478 7.571 6.148 3.474 0.4711 -0.4107 -0.3908 11635TIP3 H191479 7.608 6.154 3.563 0.2751 -2.4722 -0.1339 11635TIP3 H291480 7.487 6.103 3.486 0.1406 -0.1241 -1.5608 11636TIP3 OH291481 11.409 5.731 3.377 -0.6479 -0.1943 -0.3123 11636TIP3 H191482 11.502 5.737 3.398 -0.7081 -0.4010 0.0213 11636TIP3 H291483 11.388 5.638 3.388 -0.5531 -0.4299 -1.8510 11637TIP3 OH291484 0.405 5.750 10.672 0.3311 0.1297 0.4678 11637TIP3 H191485 0.354 5.759 10.591 -0.0423 3.0276 0.9438 11637TIP3 H291486 0.488 5.794 10.653 0.2750 0.7652 1.6348 11638TIP3 OH291487 0.546 2.398 12.111 0.5576 -0.2605 0.2697 11638TIP3 H191488 0.463 2.410 12.065 0.5359 -1.9764 -0.2183 11638TIP3 H291489 0.525 2.415 12.203 -0.4827 -1.1652 0.2228 11639TIP3 OH291490 10.035 7.701 8.868 -0.8688 0.0864 -0.2885 11639TIP3 H191491 9.977 7.662 8.803 -0.5303 1.1843 -1.2718 11639TIP3 H291492 9.982 7.768 8.911 -0.3388 1.1632 -1.2599 11640TIP3 OH291493 8.574 1.927 1.603 -0.5005 -0.8028 0.2186 11640TIP3 H191494 8.514 1.913 1.677 -2.2819 -0.5800 -1.1333 11640TIP3 H291495 8.528 1.988 1.546 0.9332 -0.8085 -0.9968 11641TIP3 OH291496 10.158 0.798 10.876 -0.5804 0.4688 -0.1468 11641TIP3 H191497 10.079 0.818 10.925 -0.4202 -0.3209 0.4554 11641TIP3 H291498 10.196 0.883 10.855 -1.8826 0.8773 -0.9555 11642TIP3 OH291499 3.696 8.154 10.262 0.0757 -0.3381 0.4183 11642TIP3 H191500 3.674 8.228 10.204 -2.1567 -1.6058 -0.4851 11642TIP3 H291501 3.766 8.187 10.317 -0.9887 2.5530 0.2191 11643TIP3 OH291502 5.258 11.203 4.202 -0.0040 -0.3650 0.1323 11643TIP3 H191503 5.304 11.283 4.176 -1.1191 0.6862 1.2006 11643TIP3 H291504 5.177 11.205 4.150 0.5697 -1.5738 -0.8685 11644TIP3 OH291505 6.823 1.550 9.191 0.5076 -0.4556 0.5035 11644TIP3 H191506 6.773 1.628 9.170 -0.1833 -0.9192 0.3954 11644TIP3 H291507 6.795 1.485 9.127 0.8787 -0.8732 0.7533 11645TIP3 OH291508 6.599 2.757 9.683 -0.3408 0.4086 0.4294 11645TIP3 H191509 6.620 2.664 9.673 1.0773 0.6760 0.6652 11645TIP3 H291510 6.518 2.758 9.735 -1.4945 -0.7124 -1.2271 11646TIP3 OH291511 2.200 5.866 0.278 -0.0131 -0.4773 0.3638 11646TIP3 H191512 2.240 5.784 0.248 1.6384 0.6148 -0.5806 11646TIP3 H291513 2.237 5.933 0.220 0.2477 1.2055 2.3793 11647TIP3 OH291514 2.528 10.534 11.038 0.3327 -0.1820 -0.2582 11647TIP3 H191515 2.481 10.477 11.099 -0.6392 0.5668 -0.3005 11647TIP3 H291516 2.462 10.593 11.003 0.9045 -0.4602 -1.8996 11648TIP3 OH291517 4.469 9.126 1.873 -0.6667 0.4853 -1.0224 11648TIP3 H191518 4.475 9.221 1.864 0.4281 0.6606 0.8912 11648TIP3 H291519 4.554 9.094 1.841 -0.0408 0.4171 0.6035 11649TIP3 OH291520 7.706 6.682 10.053 -0.1733 0.0922 0.6823 11649TIP3 H191521 7.675 6.681 9.962 -2.8496 -1.0858 1.4939 11649TIP3 H291522 7.784 6.627 10.052 -0.2237 -0.0180 -0.8729 11650TIP3 OH291523 3.199 3.672 10.642 0.2135 -0.6795 -0.7024 11650TIP3 H191524 3.148 3.633 10.713 0.6064 0.6527 0.3710 11650TIP3 H291525 3.174 3.623 10.564 0.5199 -2.8583 0.5041 11651TIP3 OH291526 2.584 2.511 10.556 0.1612 0.1768 0.3831 11651TIP3 H191527 2.615 2.575 10.620 -0.5626 0.8026 0.1214 11651TIP3 H291528 2.660 2.496 10.499 0.8559 -0.4852 1.4287 11652TIP3 OH291529 11.146 4.349 10.791 -0.0189 -0.2768 0.5169 11652TIP3 H191530 11.176 4.412 10.856 1.5905 -0.0448 -0.4086 11652TIP3 H291531 11.207 4.276 10.798 0.2515 -0.1917 -0.8229 11653TIP3 OH291532 5.633 2.139 13.514 -0.0087 0.0077 0.2794 11653TIP3 H191533 5.623 2.145 13.419 1.0654 -1.5752 0.0415 11653TIP3 H291534 5.562 2.081 13.542 0.2217 -0.2535 0.3262 11654TIP3 OH291535 0.964 11.478 9.195 -0.0959 -0.5741 -0.4185 11654TIP3 H191536 0.923 11.419 9.258 0.1236 0.1464 0.4334 11654TIP3 H291537 1.013 11.539 9.250 1.3267 -0.8346 -1.3690 11655TIP3 OH291538 0.506 7.964 12.065 -0.2008 -0.1284 -0.1808 11655TIP3 H191539 0.515 7.953 12.160 -0.2376 -0.0645 -0.1693 11655TIP3 H291540 0.553 8.046 12.046 -1.9158 0.9657 0.0812 11656TIP3 OH291541 9.350 0.650 10.578 -0.6707 -0.1351 -0.0287 11656TIP3 H191542 9.264 0.691 10.591 -0.8091 1.0040 -3.3413 11656TIP3 H291543 9.413 0.720 10.595 -0.5287 -0.3275 0.2423 11657TIP3 OH291544 0.423 2.951 13.250 -0.4135 0.6134 -0.4907 11657TIP3 H191545 0.517 2.966 13.255 -0.3222 -0.0073 -0.1977 11657TIP3 H291546 0.401 2.912 13.335 -0.3247 -2.4886 -1.7399 11658TIP3 OH291547 0.385 5.812 0.917 0.0041 -0.0717 -0.3273 11658TIP3 H191548 0.401 5.720 0.899 0.5052 -0.2555 0.9574 11658TIP3 H291549 0.453 5.837 0.979 -0.2198 1.1298 -0.5348 11659TIP3 OH291550 7.493 5.189 0.782 0.2274 0.7679 0.2642 11659TIP3 H191551 7.453 5.143 0.857 1.5644 -0.6255 0.1680 11659TIP3 H291552 7.563 5.131 0.753 0.6416 1.9478 -1.2084 11660TIP3 OH291553 2.069 1.293 9.996 -0.5262 -0.3442 -0.0342 11660TIP3 H191554 2.046 1.336 10.078 0.0646 0.1440 -0.1138 11660TIP3 H291555 2.135 1.351 9.957 1.5039 -2.1030 0.6244 11661TIP3 OH291556 5.790 4.226 1.507 -0.1042 0.0880 -0.2372 11661TIP3 H191557 5.750 4.143 1.535 1.4892 -0.1876 1.3708 11661TIP3 H291558 5.760 4.290 1.570 0.6240 0.2279 -0.0288 11662TIP3 OH291559 7.225 0.122 10.399 0.1489 -0.3608 0.5117 11662TIP3 H191560 7.217 0.150 10.490 0.3063 -0.9397 0.7118 11662TIP3 H291561 7.280 0.188 10.358 -1.5917 1.0378 0.3123 11663TIP3 OH291562 3.675 5.007 1.995 0.4905 -0.5491 -0.2382 11663TIP3 H191563 3.586 5.043 1.996 0.2906 -1.0214 0.9766 11663TIP3 H291564 3.720 5.052 2.066 0.6280 -1.7128 0.4341 11664TIP3 OH291565 5.532 3.827 3.978 -0.1492 -0.4532 0.3753 11664TIP3 H191566 5.532 3.746 4.029 -0.0205 0.5180 1.9901 11664TIP3 H291567 5.483 3.890 4.032 0.0559 0.6359 -0.6612 11665TIP3 OH291568 7.930 7.042 10.003 0.0637 -0.2290 -0.1090 11665TIP3 H191569 7.896 7.068 10.089 0.2767 0.6619 -0.2841 11665TIP3 H291570 7.858 7.059 9.942 0.4565 0.6744 -0.3310 11666TIP3 OH291571 3.072 4.936 13.257 -0.1207 -0.5549 0.4154 11666TIP3 H191572 3.084 5.031 13.248 -0.7968 -0.4860 0.1762 11666TIP3 H291573 3.061 4.905 13.167 -0.2698 -0.8061 0.5197 11667TIP3 OH291574 3.628 8.435 11.350 0.1956 -0.1353 0.3248 11667TIP3 H191575 3.634 8.392 11.264 1.1713 -2.9993 1.6959 11667TIP3 H291576 3.717 8.467 11.367 0.0628 0.2079 0.3786 11668TIP3 OH291577 5.466 4.433 9.679 -0.1919 0.3272 0.6133 11668TIP3 H191578 5.551 4.397 9.704 0.2973 0.7813 -0.3507 11668TIP3 H291579 5.461 4.419 9.584 -1.0713 0.5520 0.6170 11669TIP3 OH291580 4.563 7.995 11.632 0.5488 -0.7532 -0.0183 11669TIP3 H191581 4.572 8.090 11.635 2.3584 -0.8624 -0.7781 11669TIP3 H291582 4.526 7.977 11.546 3.5187 -0.8704 -1.3837 11670TIP3 OH291583 11.592 4.580 3.427 -0.6199 -0.1251 0.2929 11670TIP3 H191584 11.584 4.487 3.447 1.8370 -0.1048 1.8609 11670TIP3 H291585 11.659 4.584 3.359 -1.0935 0.4621 -0.1394 11671TIP3 OH291586 2.117 8.865 9.894 -0.1727 0.3009 0.5494 11671TIP3 H191587 2.141 8.817 9.973 1.7839 -1.7560 -1.1652 11671TIP3 H291588 2.027 8.894 9.910 0.2391 0.2168 3.5745 11672TIP3 OH291589 4.253 6.965 13.507 0.4132 -0.1522 0.4757 11672TIP3 H191590 4.191 7.037 13.515 -1.2459 -1.6503 1.7828 11672TIP3 H291591 4.233 6.906 13.580 -0.0013 -3.1795 -1.8525 11673TIP3 OH291592 10.455 7.394 1.736 -0.2808 0.0044 -0.9534 11673TIP3 H191593 10.484 7.416 1.824 -0.7777 -0.2731 -0.7199 11673TIP3 H291594 10.527 7.343 1.699 -0.4537 -0.6495 -0.3907 11674TIP3 OH291595 2.437 0.168 9.592 0.0193 -0.6886 -0.2833 11674TIP3 H191596 2.513 0.160 9.534 1.3082 -1.7106 1.4340 11674TIP3 H291597 2.362 0.150 9.535 1.0089 0.5697 -2.0817 11675TIP3 OH291598 4.379 5.527 0.561 0.1140 -0.2181 -0.0213 11675TIP3 H191599 4.398 5.507 0.470 -0.6616 0.9492 -0.4624 11675TIP3 H291600 4.377 5.623 0.565 0.9209 -0.2297 1.3952 11676TIP3 OH291601 3.739 8.221 1.195 0.0464 0.0179 -0.7815 11676TIP3 H191602 3.823 8.256 1.164 1.1175 -2.2333 -0.6519 11676TIP3 H291603 3.764 8.151 1.256 -1.9740 0.4657 0.6329 11677TIP3 OH291604 2.823 10.060 0.640 -0.4246 -0.0401 0.4897 11677TIP3 H191605 2.800 10.106 0.721 -0.0291 0.5128 0.2966 11677TIP3 H291606 2.753 10.083 0.579 -0.3861 0.0590 0.4831 11678TIP3 OH291607 2.802 1.302 2.471 -0.1319 -0.0980 -0.5522 11678TIP3 H191608 2.843 1.216 2.458 -1.3188 -0.8371 0.3257 11678TIP3 H291609 2.773 1.329 2.384 1.4215 0.0536 -1.0540 11679TIP3 OH291610 11.431 3.393 11.834 0.3774 -0.6351 0.1132 11679TIP3 H191611 11.420 3.485 11.861 1.1648 -0.4793 -0.0813 11679TIP3 H291612 11.504 3.361 11.887 1.1612 -0.6751 -0.9526 11680TIP3 OH291613 10.955 7.330 10.874 0.1179 0.5482 -0.2725 11680TIP3 H191614 11.021 7.282 10.923 -0.7002 0.7436 1.0725 11680TIP3 H291615 10.909 7.382 10.940 -3.0413 -1.4446 -0.6502 11681TIP3 OH291616 5.389 11.031 1.238 -0.6967 0.1626 -0.1766 11681TIP3 H191617 5.362 10.962 1.177 -2.3280 1.9004 -1.5369 11681TIP3 H291618 5.315 11.041 1.298 -2.1445 3.0818 -2.2206 11682TIP3 OH291619 2.108 6.818 2.573 0.2415 -0.4117 -0.2342 11682TIP3 H191620 2.148 6.901 2.600 -0.7883 0.8319 -2.2663 11682TIP3 H291621 2.071 6.782 2.653 3.9033 -0.8574 1.4581 11683TIP3 OH291622 6.933 3.093 13.390 -0.1668 0.0420 -0.0355 11683TIP3 H191623 6.880 3.166 13.423 0.4131 -0.0368 1.1231 11683TIP3 H291624 6.943 3.111 13.296 0.7688 1.9877 0.3887 11684TIP3 OH291625 2.813 0.226 5.061 -0.0071 -0.6023 -0.0896 11684TIP3 H191626 2.722 0.257 5.062 -0.2859 -1.3177 -1.1130 11684TIP3 H291627 2.850 0.258 5.143 -0.4947 1.7131 -0.7040 11685TIP3 OH291628 0.989 4.098 4.527 0.2676 0.1451 -0.0353 11685TIP3 H191629 1.044 4.114 4.603 -1.3755 2.9959 0.6807 11685TIP3 H291630 1.008 4.170 4.467 1.5424 -2.0219 -2.4776 11686TIP3 OH291631 2.765 10.571 11.217 -0.1054 0.2062 0.0229 11686TIP3 H191632 2.670 10.557 11.228 -0.1181 1.0067 1.1868 11686TIP3 H291633 2.780 10.563 11.123 -1.4068 0.5159 -0.2299 11687TIP3 OH291634 0.617 0.409 11.684 0.8051 -0.2731 0.4089 11687TIP3 H191635 0.621 0.389 11.777 -0.7524 0.3143 0.6254 11687TIP3 H291636 0.575 0.332 11.645 0.1401 0.0914 0.4021 11688TIP3 OH291637 0.558 1.705 12.788 -0.5447 0.2326 -0.3019 11688TIP3 H191638 0.464 1.719 12.776 -0.9939 -1.9191 0.2539 11688TIP3 H291639 0.595 1.793 12.789 -2.4568 1.1218 -1.1713 11689TIP3 OH291640 1.350 7.561 0.755 -0.1287 0.2312 -0.6235 11689TIP3 H191641 1.374 7.577 0.846 -0.4320 -0.8088 -0.3500 11689TIP3 H291642 1.265 7.516 0.759 -0.3303 0.5117 -1.4339 11690TIP3 OH291643 3.518 5.360 10.725 -0.0722 0.2453 0.1799 11690TIP3 H191644 3.469 5.386 10.803 0.3464 2.1351 -0.1427 11690TIP3 H291645 3.456 5.372 10.653 0.5769 1.9591 -0.1456 11691TIP3 OH291646 1.202 10.872 9.997 0.2977 -0.5661 -0.7590 11691TIP3 H191647 1.140 10.893 9.927 1.2217 1.5801 -1.0163 11691TIP3 H291648 1.148 10.850 10.072 -0.7252 -1.5215 -1.7450 11692TIP3 OH291649 5.212 2.853 13.492 0.1153 0.0762 -0.0526 11692TIP3 H191650 5.295 2.813 13.517 0.4091 1.1421 0.8029 11692TIP3 H291651 5.192 2.818 13.405 0.8746 -1.0585 0.2114 11693TIP3 OH291652 6.419 4.203 10.441 -0.0888 0.3693 0.1882 11693TIP3 H191653 6.350 4.163 10.388 0.6456 0.5147 -0.9064 11693TIP3 H291654 6.399 4.176 10.530 -0.6481 -0.9381 -0.3101 11694TIP3 OH291655 0.032 4.532 11.611 1.2920 -0.1836 0.3299 11694TIP3 H191656 -0.032 4.602 11.601 -0.0570 -1.3690 0.1714 11694TIP3 H291657 0.021 4.503 11.702 1.9590 -0.0873 0.4467 11695TIP3 OH291658 4.008 6.731 9.476 0.3628 -0.0259 -0.1839 11695TIP3 H191659 4.078 6.771 9.424 -0.7362 1.8253 -0.3334 11695TIP3 H291660 3.934 6.789 9.464 -0.5949 -0.7945 1.6655 11696TIP3 OH291661 3.287 1.215 10.644 -0.1737 -0.1289 -0.2832 11696TIP3 H191662 3.297 1.294 10.590 -0.7911 -0.2475 -0.5739 11696TIP3 H291663 3.233 1.243 10.718 -2.2258 -0.7570 -1.4661 11697TIP3 OH291664 3.941 5.147 12.598 -0.3741 -0.0377 -0.2424 11697TIP3 H191665 3.926 5.100 12.516 -1.6561 -0.1491 0.0400 11697TIP3 H291666 3.925 5.082 12.666 -0.8007 0.4487 0.1254 11698TIP3 OH291667 2.262 7.044 10.732 0.3314 0.7064 -0.1699 11698TIP3 H191668 2.327 7.112 10.748 0.7780 0.6907 -1.7164 11698TIP3 H291669 2.286 6.973 10.791 1.5267 0.8314 -0.4879 11699TIP3 OH291670 10.402 4.657 9.880 0.1561 0.1225 -0.6851 11699TIP3 H191671 10.448 4.708 9.947 -1.9168 0.2470 0.7122 11699TIP3 H291672 10.409 4.566 9.910 2.2406 -0.3169 -2.2154 11700TIP3 OH291673 2.664 4.794 10.450 -0.0684 0.0412 0.4371 11700TIP3 H191674 2.735 4.844 10.410 -1.1222 2.2569 1.1515 11700TIP3 H291675 2.610 4.765 10.376 -0.9739 2.4879 0.0425 11701TIP3 OH291676 7.974 7.616 1.274 -0.4580 -0.3177 -0.1162 11701TIP3 H191677 7.898 7.613 1.217 -2.0271 3.3773 1.4795 11701TIP3 H291678 8.038 7.669 1.226 -1.3554 1.8317 0.9184 11702TIP3 OH291679 8.869 3.204 1.256 0.8085 0.2354 0.4169 11702TIP3 H191680 8.955 3.184 1.221 0.7673 -3.1452 1.8797 11702TIP3 H291681 8.820 3.122 1.247 -0.5459 0.4245 4.2793 11703TIP3 OH291682 5.193 3.423 9.597 0.5906 0.2157 0.4173 11703TIP3 H191683 5.184 3.474 9.517 0.7236 0.6052 0.6512 11703TIP3 H291684 5.287 3.424 9.616 0.4427 1.0622 1.1872 11704TIP3 OH291685 0.092 8.678 12.110 0.0343 0.0948 -0.8369 11704TIP3 H191686 0.037 8.753 12.087 0.9529 1.6552 1.6346 11704TIP3 H291687 0.181 8.715 12.116 0.4793 -1.1130 0.6277 11705TIP3 OH291688 8.911 1.317 11.472 0.4652 0.2352 0.2059 11705TIP3 H191689 9.003 1.326 11.497 0.3225 1.0414 0.4823 11705TIP3 H291690 8.906 1.231 11.430 1.0512 -0.4552 1.4695 11706TIP3 OH291691 9.364 6.977 9.276 0.5113 0.7717 0.0980 11706TIP3 H191692 9.342 6.894 9.319 -0.3458 1.3072 0.7221 11706TIP3 H291693 9.454 6.995 9.303 1.2154 -0.6317 -1.1580 11707TIP3 OH291694 5.018 0.383 10.641 0.6811 0.2599 0.5901 11707TIP3 H191695 4.950 0.447 10.664 0.3164 -0.2655 0.9821 11707TIP3 H291696 4.975 0.298 10.649 0.3731 0.0141 -2.4632 11708TIP3 OH291697 0.493 4.382 8.924 -0.0005 0.6592 0.3884 11708TIP3 H191698 0.553 4.437 8.874 -0.1727 0.6411 0.1551 11708TIP3 H291699 0.429 4.351 8.859 0.7099 -0.6871 0.2998 11709TIP3 OH291700 3.620 7.346 2.611 -0.2177 -0.2846 0.0630 11709TIP3 H191701 3.561 7.404 2.563 0.3230 0.3813 0.2052 11709TIP3 H291702 3.667 7.298 2.542 1.3797 1.4824 -0.1332 11710TIP3 OH291703 0.683 1.996 11.725 0.3075 -0.4429 -0.4390 11710TIP3 H191704 0.759 1.938 11.726 2.3761 2.1056 -0.7265 11710TIP3 H291705 0.641 1.979 11.641 1.6151 -0.6284 -1.0723 11711TIP3 OH291706 5.929 2.005 2.041 0.1478 -0.0042 -0.1586 11711TIP3 H191707 5.864 1.974 1.977 -0.5616 -0.0560 0.5645 11711TIP3 H291708 5.878 2.058 2.103 0.4773 -1.4644 1.4201 11712TIP3 OH291709 7.046 4.860 9.236 0.0371 0.3405 0.0929 11712TIP3 H191710 7.037 4.922 9.308 -0.2579 -1.2849 1.5224 11712TIP3 H291711 6.967 4.873 9.184 -2.1329 -1.5251 2.6417 11713TIP3 OH291712 4.912 7.087 11.335 0.7087 0.2605 0.3813 11713TIP3 H191713 4.997 7.105 11.294 -0.3444 0.9473 -1.6743 11713TIP3 H291714 4.849 7.132 11.278 -1.0816 -0.6489 1.5686 11714TIP3 OH291715 6.337 3.785 10.496 0.4828 0.1405 -0.3760 11714TIP3 H191716 6.252 3.765 10.455 0.7683 -1.2416 -0.3486 11714TIP3 H291717 6.362 3.703 10.539 1.7660 0.5824 -0.2559 11715TIP3 OH291718 2.268 3.726 12.896 0.0158 0.4117 0.5829 11715TIP3 H191719 2.355 3.731 12.936 0.8492 -0.0287 -1.0848 11715TIP3 H291720 2.246 3.633 12.896 0.1690 0.3663 -0.2318 11716TIP3 OH291721 0.331 6.166 8.996 0.3700 -0.5302 -0.2219 11716TIP3 H191722 0.351 6.241 8.941 0.7844 -0.2345 0.3157 11716TIP3 H291723 0.268 6.200 9.061 -0.0341 -0.8455 -0.4445 11717TIP3 OH291724 8.349 3.688 9.994 0.2235 0.2060 0.2695 11717TIP3 H191725 8.310 3.768 10.029 0.2342 0.0306 0.6986 11717TIP3 H291726 8.318 3.684 9.904 -0.9516 -0.0373 0.6573 11718TIP3 OH291727 6.463 10.000 3.155 -0.7743 0.8798 0.7404 11718TIP3 H191728 6.519 9.961 3.223 -0.0020 1.6192 0.5326 11718TIP3 H291729 6.524 10.030 3.087 -1.5930 -3.3170 -2.2750 11719TIP3 OH291730 0.746 10.834 11.002 -0.7893 -0.3407 0.1601 11719TIP3 H191731 0.729 10.741 10.991 1.7767 -0.9591 0.8952 11719TIP3 H291732 0.784 10.862 10.919 -0.1777 -0.3138 0.4430 11720TIP3 OH291733 7.339 9.928 13.516 0.1670 1.0899 -0.0519 11720TIP3 H191734 7.401 9.979 13.465 -0.6163 1.5914 -0.5205 11720TIP3 H291735 7.255 9.944 13.474 -0.4409 1.2380 1.1887 11721TIP3 OH291736 10.051 4.669 1.885 0.8024 0.4052 -0.2962 11721TIP3 H191737 10.136 4.713 1.882 0.0234 2.1471 1.0907 11721TIP3 H291738 9.998 4.712 1.817 0.8229 -0.2250 -0.7180 11722TIP3 OH291739 7.869 7.419 12.550 -0.1083 0.1014 -0.4044 11722TIP3 H191740 7.907 7.499 12.587 0.1563 0.7896 -2.0763 11722TIP3 H291741 7.940 7.355 12.553 -0.4929 -0.3101 1.4967 11723TIP3 OH291742 7.443 5.749 9.226 -0.3080 -0.5945 0.0105 11723TIP3 H191743 7.482 5.794 9.301 0.2257 0.4175 -0.8520 11723TIP3 H291744 7.498 5.672 9.212 -1.2505 -1.5975 1.5228 11724TIP3 OH291745 4.563 5.468 12.083 -0.3754 0.1464 0.0821 11724TIP3 H191746 4.658 5.466 12.072 -0.2880 1.0597 0.5857 11724TIP3 H291747 4.550 5.456 12.177 -0.7634 -0.1313 -0.0077 11725TIP3 OH291748 8.259 1.836 4.855 0.3245 -0.5738 0.4098 11725TIP3 H191749 8.275 1.829 4.761 -1.0949 -0.3292 0.1346 11725TIP3 H291750 8.342 1.868 4.890 0.3664 1.0460 -1.0044 11726TIP3 OH291751 10.268 11.085 4.172 0.6479 0.1784 0.4190 11726TIP3 H191752 10.332 11.079 4.101 -0.0416 0.9529 -0.3005 11726TIP3 H291753 10.258 11.179 4.188 0.1616 0.0472 0.9490 11727TIP3 OH291754 3.743 2.491 11.730 -0.1548 -0.1073 0.0008 11727TIP3 H191755 3.667 2.433 11.725 -0.0492 -0.4430 1.6293 11727TIP3 H291756 3.707 2.578 11.715 -0.5842 -0.4212 -0.8520 11728TIP3 OH291757 1.519 4.676 12.374 0.1375 -0.1728 -0.2509 11728TIP3 H191758 1.502 4.766 12.404 -0.5115 -0.4811 0.3301 11728TIP3 H291759 1.437 4.630 12.389 0.6714 -1.0368 0.0773 11729TIP3 OH291760 7.400 5.358 12.082 0.5875 -0.4192 -0.4762 11729TIP3 H191761 7.488 5.328 12.104 1.3892 1.6280 -0.6047 11729TIP3 H291762 7.413 5.415 12.006 -0.4371 1.8769 0.9649 11730TIP3 OH291763 4.746 2.321 11.718 -0.0129 0.5249 0.1296 11730TIP3 H191764 4.828 2.369 11.731 1.3772 -1.4224 -1.0514 11730TIP3 H291765 4.753 2.244 11.775 -0.9001 0.1695 -0.2229 11731TIP3 OH291766 2.735 2.397 13.425 -0.0518 0.3037 -0.0179 11731TIP3 H191767 2.664 2.335 13.411 -0.7522 1.4998 -2.1684 11731TIP3 H291768 2.804 2.370 13.364 -0.1663 1.3010 -0.6190 11732TIP3 OH291769 8.352 5.510 10.351 -0.0004 0.0515 -0.0929 11732TIP3 H191770 8.394 5.595 10.360 -0.3712 0.2731 -0.4010 11732TIP3 H291771 8.314 5.511 10.263 0.3557 -0.5961 -0.2604 11733TIP3 OH291772 4.799 0.090 11.208 0.5586 -0.2143 -0.2897 11733TIP3 H191773 4.879 0.102 11.259 2.3659 -1.4348 -2.6669 11733TIP3 H291774 4.765 0.005 11.236 0.1874 0.1867 0.5311 11734TIP3 OH291775 8.338 0.827 4.577 0.1247 0.2486 -0.5052 11734TIP3 H191776 8.372 0.824 4.487 0.5584 -1.7098 -0.3376 11734TIP3 H291777 8.263 0.766 4.576 0.3423 -0.0604 0.5197 11735TIP3 OH291778 4.290 6.472 3.778 -0.7677 0.7237 0.1370 11735TIP3 H191779 4.271 6.475 3.684 -0.2548 0.5110 0.0193 11735TIP3 H291780 4.283 6.563 3.807 3.7999 1.7730 -1.1174 11736TIP3 OH291781 3.330 3.268 0.396 0.1394 0.3383 -0.0930 11736TIP3 H191782 3.389 3.292 0.325 -1.0602 1.5696 -0.7348 11736TIP3 H291783 3.378 3.290 0.476 -0.1612 3.3400 -0.6184 11737TIP3 OH291784 2.562 0.152 12.166 0.5542 0.2940 0.3169 11737TIP3 H191785 2.529 0.203 12.240 -0.1868 0.4783 -0.1331 11737TIP3 H291786 2.535 0.202 12.089 2.1667 0.6254 -0.0708 11738TIP3 OH291787 2.678 8.194 11.051 -0.0748 0.1111 -0.4236 11738TIP3 H191788 2.734 8.121 11.077 -2.2398 -1.3306 0.4514 11738TIP3 H291789 2.675 8.190 10.956 -2.2228 -2.7066 -0.3614 11739TIP3 OH291790 4.987 4.175 3.676 -0.1851 0.0108 -0.5403 11739TIP3 H191791 5.050 4.246 3.690 -0.4171 -0.0930 1.2837 11739TIP3 H291792 4.982 4.166 3.581 0.0770 2.2275 -0.8252 11740TIP3 OH291793 1.545 6.577 11.020 0.2801 0.0479 0.0416 11740TIP3 H191794 1.492 6.498 11.034 0.9882 -0.5665 -0.6110 11740TIP3 H291795 1.558 6.613 11.108 -1.6810 0.5484 0.1627 11741TIP3 OH291796 6.923 7.018 2.197 0.4694 0.6766 0.0357 11741TIP3 H191797 6.880 7.099 2.171 0.3388 0.8852 0.8758 11741TIP3 H291798 7.014 7.030 2.172 0.1870 0.4885 -1.1699 11742TIP3 OH291799 5.954 1.945 4.637 0.4114 0.1883 0.5492 11742TIP3 H191800 6.047 1.962 4.647 0.3316 0.4600 0.8510 11742TIP3 H291801 5.923 2.014 4.578 0.4286 0.0108 0.3315 11743TIP3 OH291802 6.284 4.945 0.002 0.2634 0.1379 -0.1787 11743TIP3 H191803 6.378 4.935 -0.013 0.0626 -0.2377 -1.2557 11743TIP3 H291804 6.255 4.859 0.031 0.1184 0.0538 -0.5773 11744TIP3 OH291805 3.677 4.203 13.199 0.3977 -0.4432 -0.2196 11744TIP3 H191806 3.720 4.117 13.195 -0.4077 -0.8290 -2.8568 11744TIP3 H291807 3.732 4.259 13.145 0.4221 0.4873 0.7509 11745TIP3 OH291808 7.974 2.389 13.480 -0.5586 -0.5461 0.1264 11745TIP3 H191809 8.039 2.325 13.511 -0.2109 -0.4964 -0.4849 11745TIP3 H291810 7.942 2.352 13.397 1.4036 1.1841 -1.5401 11746TIP3 OH291811 8.307 4.967 9.551 0.2209 0.2836 0.0982 11746TIP3 H191812 8.325 4.895 9.612 0.2742 -0.0642 -0.3243 11746TIP3 H291813 8.392 4.994 9.519 0.4377 2.0745 1.9518 11747TIP3 OH291814 1.048 8.319 4.609 -0.3356 -0.1510 0.3431 11747TIP3 H191815 1.013 8.249 4.664 0.6095 -1.1030 -0.2133 11747TIP3 H291816 0.992 8.394 4.626 -1.3645 -1.0396 0.9878 11748TIP3 OH291817 1.886 7.242 1.403 -0.2736 -1.2077 0.5457 11748TIP3 H191818 1.903 7.288 1.321 -0.9433 -1.7305 0.1019 11748TIP3 H291819 1.831 7.303 1.453 -0.0581 -0.9854 0.5151 11749TIP3 OH291820 3.397 4.716 2.094 -0.0225 -0.2150 0.0155 11749TIP3 H191821 3.412 4.632 2.139 -0.1219 0.8229 2.1098 11749TIP3 H291822 3.311 4.706 2.053 0.5573 -1.5894 -0.9791 11750TIP3 OH291823 0.985 8.968 3.659 0.1066 -0.2540 0.1602 11750TIP3 H191824 1.078 8.987 3.644 0.2763 -1.3147 -0.2056 11750TIP3 H291825 0.939 9.035 3.608 0.6410 0.9910 1.2485 11751TIP3 OH291826 0.854 10.555 12.367 0.3854 -0.2990 -0.2975 11751TIP3 H191827 0.893 10.640 12.348 -1.4778 0.4798 -0.9057 11751TIP3 H291828 0.918 10.510 12.421 0.9461 1.9121 0.9755 11752TIP3 OH291829 3.448 3.093 12.514 -0.0640 0.4525 -0.0894 11752TIP3 H191830 3.375 3.034 12.495 0.6090 -0.7796 0.9973 11752TIP3 H291831 3.490 3.107 12.429 -0.4799 -0.2931 -0.4249 11753TIP3 OH291832 8.672 11.520 5.134 0.8047 0.0833 -0.2028 11753TIP3 H191833 8.655 11.586 5.067 0.6458 -0.7294 -0.9794 11753TIP3 H291834 8.766 11.529 5.152 1.0659 -0.3181 -1.2466 11754TIP3 OH291835 4.433 6.717 10.770 -0.0226 0.4694 -0.2977 11754TIP3 H191836 4.495 6.787 10.753 1.0982 -0.5022 -0.3310 11754TIP3 H291837 4.394 6.698 10.685 2.0491 -1.1104 -0.9586 11755TIP3 OH291838 6.867 3.874 0.551 -0.4300 -0.2992 -0.9642 11755TIP3 H191839 6.904 3.829 0.475 0.6263 -0.3872 -0.4017 11755TIP3 H291840 6.804 3.935 0.513 3.7890 3.6386 -2.5279 11756TIP3 OH291841 7.022 0.330 0.236 -0.4263 0.4405 -0.4250 11756TIP3 H191842 7.024 0.416 0.278 -1.4826 1.0422 -1.5254 11756TIP3 H291843 6.928 0.311 0.226 -0.2044 -0.0852 -1.6513 11757TIP3 OH291844 1.612 11.514 1.986 0.8312 -0.1574 0.5976 11757TIP3 H191845 1.655 11.523 1.901 -1.4212 0.5685 -0.5563 11757TIP3 H291846 1.586 11.422 1.990 -1.1707 0.2831 -0.6791 11758TIP3 OH291847 1.659 6.595 11.589 -0.3329 0.3052 0.5544 11758TIP3 H191848 1.607 6.562 11.662 1.0476 0.5779 1.7127 11758TIP3 H291849 1.595 6.633 11.529 -1.5234 -0.0913 1.5278 11759TIP3 OH291850 2.167 0.233 11.422 0.5501 -1.0098 -0.3896 11759TIP3 H191851 2.117 0.153 11.439 -0.9498 -0.4017 -1.5965 11759TIP3 H291852 2.114 0.303 11.460 0.7572 -0.4020 -1.1824 11760TIP3 OH291853 10.752 1.399 0.501 -0.2984 -0.3604 -0.1247 11760TIP3 H191854 10.706 1.331 0.452 1.3831 -1.0903 -0.7565 11760TIP3 H291855 10.776 1.464 0.435 -0.6563 0.1553 0.2456 11761TIP3 OH291856 4.458 5.027 1.290 -0.3637 0.3676 -0.5897 11761TIP3 H191857 4.428 4.939 1.266 1.1750 -0.6464 0.9781 11761TIP3 H291858 4.518 5.013 1.363 0.7514 2.6592 -0.9825 11762TIP3 OH291859 11.281 0.371 12.008 0.3366 0.4707 0.1785 11762TIP3 H191860 11.329 0.338 11.932 1.2717 0.8131 0.5986 11762TIP3 H291861 11.218 0.302 12.029 -2.0892 1.5612 -2.7126 11763TIP3 OH291862 4.310 7.235 12.307 -0.1727 -0.7419 -0.0590 11763TIP3 H191863 4.348 7.263 12.390 0.3547 0.8602 -0.8071 11763TIP3 H291864 4.228 7.191 12.331 -0.3762 0.3149 1.2689 11764TIP3 OH291865 2.211 0.979 10.575 0.4534 0.2390 -0.0885 11764TIP3 H191866 2.171 0.904 10.530 -0.8131 -0.3912 1.9542 11764TIP3 H291867 2.150 1.052 10.559 0.8172 0.4193 -0.6766 11765TIP3 OH291868 7.621 8.169 0.443 0.2884 0.2045 -0.7365 11765TIP3 H191869 7.716 8.160 0.453 0.2050 0.2567 0.2036 11765TIP3 H291870 7.602 8.256 0.478 -0.2366 -0.2282 0.0781 11766TIP3 OH291871 5.120 3.141 9.385 -0.5188 0.2618 -0.6222 11766TIP3 H191872 5.063 3.116 9.313 -0.4866 0.2941 -0.6591 11766TIP3 H291873 5.135 3.235 9.373 1.3063 -0.1280 -1.9026 11767TIP3 OH291874 4.971 8.701 3.398 0.0788 0.0299 -0.1295 11767TIP3 H191875 4.923 8.756 3.337 0.3684 -0.1344 -0.5071 11767TIP3 H291876 4.904 8.647 3.440 -0.3039 1.2012 0.8128 11768TIP3 OH291877 6.922 4.926 11.324 -0.3887 -0.0381 -0.1418 11768TIP3 H191878 6.969 4.992 11.375 -1.8287 1.8111 -1.0873 11768TIP3 H291879 6.986 4.856 11.311 0.7736 0.4895 2.0874 11769TIP3 OH291880 0.574 10.166 13.474 -0.4561 -0.3983 -0.8129 11769TIP3 H191881 0.547 10.130 13.559 1.8856 0.2631 0.2931 11769TIP3 H291882 0.555 10.259 13.481 0.0995 -0.2799 -0.8488 11770TIP3 OH291883 1.462 4.835 4.291 0.8118 1.0283 -0.1653 11770TIP3 H191884 1.526 4.765 4.287 -0.4395 -0.5041 3.2369 11770TIP3 H291885 1.379 4.794 4.265 0.2769 1.5077 0.7266 11771TIP3 OH291886 4.294 10.535 1.269 0.1388 -0.1445 -0.3401 11771TIP3 H191887 4.282 10.618 1.223 -0.9459 -0.9768 -1.6507 11771TIP3 H291888 4.255 10.550 1.355 -1.7508 0.1926 -1.1932 11772TIP3 OH291889 4.380 5.605 10.231 -0.6634 -0.3173 0.4681 11772TIP3 H191890 4.439 5.634 10.161 1.3077 -1.3424 1.6248 11772TIP3 H291891 4.331 5.533 10.191 -0.7496 0.1744 -0.3475 11773TIP3 OH291892 6.481 2.843 13.541 0.6058 0.3504 0.1377 11773TIP3 H191893 6.456 2.794 13.619 -0.2145 0.0429 -0.2951 11773TIP3 H291894 6.537 2.783 13.492 2.9441 1.3364 1.4938 11774TIP3 OH291895 8.805 7.929 12.458 0.5672 0.1225 -0.0638 11774TIP3 H191896 8.764 7.998 12.510 -0.0427 0.8770 -1.4965 11774TIP3 H291897 8.899 7.951 12.460 0.4033 0.9092 -0.3403 11775TIP3 OH291898 8.784 2.629 4.145 -0.3199 0.0976 -0.6056 11775TIP3 H191899 8.806 2.544 4.183 -1.3550 0.3688 0.7000 11775TIP3 H291900 8.716 2.609 4.080 0.2715 -0.1910 -1.1423 11776TIP3 OH291901 5.594 3.895 9.185 -0.1285 -0.2069 0.5800 11776TIP3 H191902 5.505 3.875 9.156 0.4432 -0.6191 -0.9669 11776TIP3 H291903 5.626 3.960 9.122 0.8811 -0.5477 0.7253 11777TIP3 OH291904 5.923 7.769 9.239 -0.5553 -0.0963 0.4538 11777TIP3 H191905 5.892 7.679 9.228 -0.3378 0.0247 -1.3888 11777TIP3 H291906 5.999 7.776 9.181 2.2508 0.0163 3.8219 11778TIP3 OH291907 3.641 10.967 9.365 -0.5902 -0.9076 0.2358 11778TIP3 H191908 3.595 10.959 9.281 -2.8643 4.6301 0.5387 11778TIP3 H291909 3.723 11.011 9.344 -0.4123 -0.9568 0.8048 11779TIP3 OH291910 1.106 5.713 5.052 0.1512 0.5713 0.0112 11779TIP3 H191911 1.153 5.796 5.044 -0.7927 1.1802 0.5065 11779TIP3 H291912 1.015 5.739 5.071 -0.5490 -0.5330 -1.5908 11780TIP3 OH291913 0.944 4.595 2.399 0.1050 -0.0488 0.2670 11780TIP3 H191914 0.978 4.529 2.460 -0.7108 1.5760 2.6131 11780TIP3 H291915 1.023 4.638 2.365 0.6088 0.6215 2.1206 11781TIP3 OH291916 2.144 4.368 0.027 0.2068 -0.2699 -0.0651 11781TIP3 H191917 2.140 4.277 0.057 1.1583 -0.6972 -1.1667 11781TIP3 H291918 2.054 4.390 0.004 0.0236 -1.0521 -0.1227 11782TIP3 OH291919 0.792 9.024 11.131 0.2708 -0.1061 1.1031 11782TIP3 H191920 0.746 9.108 11.131 -1.4208 -0.9509 3.1116 11782TIP3 H291921 0.756 8.978 11.055 2.1095 1.3163 -0.7813 11783TIP3 OH291922 10.818 2.392 2.996 0.5661 0.0395 -0.2816 11783TIP3 H191923 10.815 2.347 2.912 -4.1757 -1.1008 0.1971 11783TIP3 H291924 10.826 2.321 3.060 1.9629 0.7265 0.3465 11784TIP3 OH291925 6.276 1.403 13.301 0.0007 -0.2451 0.0107 11784TIP3 H191926 6.232 1.483 13.272 -0.1730 0.2704 1.6000 11784TIP3 H291927 6.348 1.434 13.356 -1.3904 -1.1354 2.5171 11785TIP3 OH291928 9.153 0.444 10.371 0.1097 0.0648 0.1612 11785TIP3 H191929 9.180 0.399 10.450 3.2073 -0.8974 -1.2850 11785TIP3 H291930 9.217 0.514 10.360 -1.0035 0.9788 -0.8459 11786TIP3 OH291931 6.970 1.678 2.625 0.1669 0.5620 0.2332 11786TIP3 H191932 7.015 1.704 2.705 1.1613 -0.1463 -0.0830 11786TIP3 H291933 6.953 1.761 2.580 -0.8482 1.0134 1.3819 11787TIP3 OH291934 0.256 4.296 11.762 0.4292 0.2482 -0.1923 11787TIP3 H191935 0.266 4.391 11.750 1.7110 0.0326 -1.0951 11787TIP3 H291936 0.314 4.275 11.835 0.1882 0.1648 -0.0284 11788TIP3 OH291937 0.523 3.790 12.506 -0.1425 0.3628 0.2157 11788TIP3 H191938 0.563 3.734 12.572 -1.4655 1.2805 1.8920 11788TIP3 H291939 0.429 3.777 12.517 -0.4627 2.3044 0.1465 11789TIP3 OH291940 0.203 8.287 11.595 -0.6742 -0.0859 0.3277 11789TIP3 H191941 0.243 8.374 11.585 -2.1564 0.5575 -0.3343 11789TIP3 H291942 0.166 8.288 11.684 1.1444 -0.8853 1.1553 11790TIP3 OH291943 4.431 5.010 12.585 -0.1821 0.4135 -0.7845 11790TIP3 H191944 4.444 4.968 12.670 0.4842 1.0305 -0.5715 11790TIP3 H291945 4.519 5.027 12.553 -0.4367 1.7179 -0.8319 11791TIP3 OH291946 4.607 3.028 11.859 -0.1050 0.0619 0.1203 11791TIP3 H191947 4.668 3.082 11.909 -0.0180 -0.2074 0.3116 11791TIP3 H291948 4.661 2.985 11.793 -0.6779 2.9207 -2.4399 11792TIP3 OH291949 5.313 2.824 11.837 0.4324 0.3216 0.0553 11792TIP3 H191950 5.358 2.909 11.836 -0.3149 0.7184 -0.2650 11792TIP3 H291951 5.368 2.769 11.893 0.7557 1.1107 0.5299 11793TIP3 OH291952 1.009 4.643 12.184 -0.1718 0.1723 0.3873 11793TIP3 H191953 0.979 4.631 12.094 0.3414 3.9193 -0.4563 11793TIP3 H291954 0.930 4.634 12.237 -0.3912 -2.6028 -0.2607 11794TIP3 OH291955 1.036 6.185 12.204 0.0605 -0.0871 -0.2706 11794TIP3 H191956 1.106 6.235 12.248 -0.5879 -0.0081 0.6944 11794TIP3 H291957 1.083 6.124 12.147 0.8889 1.5406 -1.4231 11795TIP3 OH291958 1.589 5.058 11.648 0.7708 1.0225 -0.2903 11795TIP3 H191959 1.563 5.102 11.729 -0.3098 -0.9891 0.5454 11795TIP3 H291960 1.507 5.025 11.612 1.4069 0.6635 -1.4574 11796TIP3 OH291961 3.478 6.596 9.874 -0.1393 -0.0320 0.1548 11796TIP3 H191962 3.419 6.521 9.860 0.6678 -0.8626 1.0452 11796TIP3 H291963 3.447 6.636 9.955 -0.3233 0.3635 -0.1099 11797TIP3 OH291964 3.591 1.512 13.360 -0.0713 -0.7055 0.5497 11797TIP3 H191965 3.534 1.520 13.284 2.1657 0.0401 -1.1793 11797TIP3 H291966 3.564 1.431 13.403 -1.5229 -1.0605 -0.9451 11798TIP3 OH291967 10.438 2.635 3.037 0.7825 -0.3190 -0.5556 11798TIP3 H191968 10.424 2.658 3.129 0.7978 -3.3719 0.3434 11798TIP3 H291969 10.533 2.640 3.025 0.7123 1.0154 -0.7484 11799TIP3 OH291970 3.139 8.460 0.068 -0.3006 -0.1027 0.2232 11799TIP3 H191971 3.121 8.448 0.161 2.0595 -0.3988 0.7141 11799TIP3 H291972 3.224 8.418 0.055 -0.0521 0.9239 -1.8214 11800TIP3 OH291973 6.918 4.132 13.248 0.3243 0.3247 -0.5307 11800TIP3 H191974 6.923 4.228 13.242 1.2050 0.2317 -1.6644 11800TIP3 H291975 6.987 4.109 13.310 -0.3603 0.4677 0.2888 11801TIP3 OH291976 4.172 3.554 12.160 -0.1291 -0.1897 -0.2123 11801TIP3 H191977 4.124 3.587 12.085 -1.5175 -1.3748 0.1130 11801TIP3 H291978 4.258 3.597 12.155 -0.7278 0.9021 -1.5918 11802TIP3 OH291979 9.891 8.242 0.557 0.0182 0.2881 0.5361 11802TIP3 H191980 9.915 8.300 0.630 0.2623 -0.4629 1.0712 11802TIP3 H291981 9.797 8.227 0.567 -0.3315 1.6732 -0.4160 11803TIP3 OH291982 11.501 4.003 9.480 0.1663 0.0649 0.4215 11803TIP3 H191983 11.426 4.045 9.524 0.0019 0.3371 -0.1037 11803TIP3 H291984 11.536 4.072 9.424 0.2857 -0.3237 0.0221 11804TIP3 OH291985 7.979 7.703 13.265 0.0875 0.2299 -0.3202 11804TIP3 H191986 8.031 7.759 13.323 0.3387 0.9393 -1.2076 11804TIP3 H291987 8.042 7.670 13.201 -0.6272 1.7312 -1.8953 11805TIP3 OH291988 9.026 4.584 8.944 0.4648 -0.5068 0.2179 11805TIP3 H191989 9.000 4.647 8.878 -0.7898 0.1065 1.2607 11805TIP3 H291990 8.992 4.500 8.913 -1.4805 0.0289 0.7975 11806TIP3 OH291991 1.322 3.414 12.006 0.0186 -0.1186 0.1355 11806TIP3 H191992 1.300 3.505 12.025 -3.3482 -0.9163 0.6680 11806TIP3 H291993 1.333 3.412 11.911 -0.5301 0.7213 0.0407 11807TIP3 OH291994 4.831 7.285 9.086 0.1771 0.2887 -0.1884 11807TIP3 H191995 4.900 7.338 9.126 -0.2137 0.5952 0.0967 11807TIP3 H291996 4.876 7.228 9.024 0.5706 1.1415 -0.6927 11808TIP3 OH291997 2.073 7.758 2.783 -0.2465 -0.6730 0.1218 11808TIP3 H191998 2.083 7.832 2.843 -0.8329 0.3361 -0.9670 11808TIP3 H291999 2.007 7.703 2.824 -2.1068 0.9896 -0.4358 11809TIP3 OH292000 6.506 10.381 0.078 -0.2559 0.2117 0.0082 11809TIP3 H192001 6.596 10.361 0.053 0.3826 1.0212 1.5287 11809TIP3 H292002 6.456 10.372 -0.003 1.2041 -0.1344 -0.8910 11810TIP3 OH292003 9.340 0.106 1.850 -0.4380 -0.0951 -0.6921 11810TIP3 H192004 9.290 0.181 1.882 0.0541 -0.6487 1.4755 11810TIP3 H292005 9.274 0.048 1.811 -1.7144 -1.0754 2.6116 11811TIP3 OH292006 3.444 7.428 1.559 0.0606 -0.1319 0.4536 11811TIP3 H192007 3.477 7.509 1.523 0.0103 -0.5274 -0.5202 11811TIP3 H292008 3.519 7.368 1.558 -0.2016 -0.4610 0.0051 11812TIP3 OH292009 11.414 5.349 12.645 0.1712 0.5915 0.2493 11812TIP3 H192010 11.350 5.289 12.607 -0.8268 1.1539 0.9916 11812TIP3 H292011 11.420 5.323 12.737 0.3618 1.0806 0.3823 11813TIP3 OH292012 7.006 6.710 1.583 -0.0071 0.4037 -0.0199 11813TIP3 H192013 7.077 6.663 1.540 0.2994 -1.0897 1.9797 11813TIP3 H292014 7.034 6.718 1.675 -1.6794 1.2776 0.4603 11814TIP3 OH292015 7.290 6.033 10.903 -0.0074 0.5869 0.1226 11814TIP3 H192016 7.364 6.089 10.881 0.3775 0.0475 0.0319 11814TIP3 H292017 7.231 6.040 10.828 0.1536 0.6845 0.0052 11815TIP3 OH292018 8.264 8.029 10.956 -0.1253 -0.1266 0.1315 11815TIP3 H192019 8.310 8.099 11.002 -0.8359 -0.1142 0.8409 11815TIP3 H292020 8.334 7.969 10.929 0.3744 0.2354 0.5828 11816TIP3 OH292021 5.269 9.554 1.833 -0.5428 -0.1947 -0.3117 11816TIP3 H192022 5.278 9.466 1.796 0.7870 -0.7226 1.1192 11816TIP3 H292023 5.262 9.539 1.928 0.9982 1.2687 0.0767 11817TIP3 OH292024 6.985 6.438 3.689 -0.3113 -0.3540 -0.0139 11817TIP3 H192025 6.944 6.353 3.675 -2.2450 0.9208 -3.2978 11817TIP3 H292026 7.020 6.462 3.603 0.5848 1.9467 0.9157 11818TIP3 OH292027 6.177 6.331 10.399 0.5693 -0.0581 -0.4281 11818TIP3 H192028 6.187 6.320 10.494 1.4993 -1.6714 -0.6724 11818TIP3 H292029 6.164 6.425 10.387 0.5055 0.1887 1.2898 11819TIP3 OH292030 3.163 0.658 2.206 0.5428 0.1962 0.1109 11819TIP3 H192031 3.210 0.693 2.282 0.7055 1.6746 -0.6262 11819TIP3 H292032 3.074 0.643 2.238 0.2004 2.2524 0.2582 11820TIP3 OH292033 1.858 5.631 3.023 -0.1383 0.1775 -0.5556 11820TIP3 H192034 1.915 5.676 3.086 -0.6474 -1.0813 0.8585 11820TIP3 H292035 1.797 5.699 2.993 1.6176 1.3843 -1.5840 11821TIP3 OH292036 4.684 11.156 9.340 -0.1230 -0.5747 -0.0240 11821TIP3 H192037 4.748 11.167 9.269 0.8871 0.9071 1.0521 11821TIP3 H292038 4.735 11.170 9.420 -1.2871 -1.9697 1.0184 11822TIP3 OH292039 8.338 5.325 2.004 -0.2035 0.0259 -0.1513 11822TIP3 H192040 8.379 5.362 2.083 -0.7173 0.6166 -0.1522 11822TIP3 H292041 8.404 5.266 1.968 0.4277 0.5310 0.1577 11823TIP3 OH292042 4.361 6.298 1.068 -0.2775 -0.4723 0.0750 11823TIP3 H192043 4.289 6.235 1.075 -0.9500 0.4028 1.6337 11823TIP3 H292044 4.415 6.266 0.996 -2.6795 -0.6821 -1.7356 11824TIP3 OH292045 2.838 7.840 11.283 0.0786 0.2336 0.1563 11824TIP3 H192046 2.852 7.746 11.297 -0.4226 -0.0239 -0.9524 11824TIP3 H292047 2.805 7.872 11.367 2.6455 -0.0487 1.3659 11825TIP3 OH292048 0.555 8.998 1.462 0.3287 0.2957 0.1628 11825TIP3 H192049 0.630 9.032 1.414 -0.0923 -0.1940 -0.8954 11825TIP3 H292050 0.591 8.955 1.539 1.3528 -1.7916 -1.3892 11826TIP3 OH292051 5.740 5.302 1.955 -0.0772 0.4552 -0.3207 11826TIP3 H192052 5.832 5.309 1.930 -0.1098 -1.6790 -1.2201 11826TIP3 H292053 5.696 5.268 1.877 -0.9362 -2.1872 1.2105 11827TIP3 OH292054 10.233 1.599 12.338 0.3594 -0.3186 -0.0908 11827TIP3 H192055 10.173 1.660 12.295 1.3942 0.9758 0.2226 11827TIP3 H292056 10.315 1.608 12.289 0.0111 -3.0323 -1.3616 11828TIP3 OH292057 4.231 1.871 10.103 0.8373 0.0895 0.3932 11828TIP3 H192058 4.184 1.829 10.031 0.6351 0.0263 0.5598 11828TIP3 H292059 4.177 1.948 10.124 -1.1824 -1.8423 2.9437 11829TIP3 OH292060 0.565 6.530 3.019 0.0313 0.4971 -0.2803 11829TIP3 H192061 0.637 6.582 3.052 -0.2131 -0.2476 1.5209 11829TIP3 H292062 0.499 6.595 2.992 0.0531 1.1602 1.1674 11830TIP3 OH292063 0.812 4.963 2.976 -0.1339 0.2804 -0.3978 11830TIP3 H192064 0.897 5.007 2.969 -0.1894 0.5844 0.6342 11830TIP3 H292065 0.751 5.021 2.931 0.2013 0.0476 -1.1699 11831TIP3 OH292066 7.523 0.895 11.560 0.2465 -0.0098 0.4134 11831TIP3 H192067 7.445 0.865 11.514 0.3520 0.6900 -0.2462 11831TIP3 H292068 7.584 0.821 11.555 0.8401 0.5779 -1.9793 11832TIP3 OH292069 4.903 9.820 10.220 0.4364 -0.5868 0.1201 11832TIP3 H192070 4.971 9.886 10.228 1.4050 -1.5856 0.4541 11832TIP3 H292071 4.931 9.749 10.278 -0.4868 -1.3596 -0.3331 11833TIP3 OH292072 2.134 3.330 9.682 0.0985 0.0516 -0.2431 11833TIP3 H192073 2.077 3.338 9.758 0.0041 -1.7202 -0.0715 11833TIP3 H292074 2.208 3.387 9.701 -0.5466 0.6488 0.5580 11834TIP3 OH292075 1.150 3.769 9.148 0.4793 0.3956 0.1007 11834TIP3 H192076 1.162 3.826 9.072 -0.6827 1.4020 0.6437 11834TIP3 H292077 1.233 3.775 9.195 0.8355 0.5789 -0.5357 11835TIP3 OH292078 4.216 7.141 13.092 -0.3562 -0.1263 -0.2345 11835TIP3 H192079 4.206 7.061 13.144 -2.7848 0.6763 0.6547 11835TIP3 H292080 4.244 7.207 13.156 -0.7928 0.2748 -0.4516 11836TIP3 OH292081 3.465 3.303 12.078 0.2658 -0.1618 -0.3501 11836TIP3 H192082 3.397 3.326 12.141 1.7890 -0.1427 1.3948 11836TIP3 H292083 3.547 3.320 12.125 1.5223 0.7913 -2.6932 11837TIP3 OH292084 6.486 5.348 2.427 -0.3797 -0.2410 0.8702 11837TIP3 H192085 6.407 5.297 2.406 -1.4554 1.7362 -0.1114 11837TIP3 H292086 6.544 5.332 2.352 -0.0830 -1.1688 1.2777 11838TIP3 OH292087 2.658 3.413 3.541 -0.9381 -0.3877 0.3197 11838TIP3 H192088 2.680 3.432 3.632 -2.4111 0.3162 0.5558 11838TIP3 H292089 2.706 3.333 3.521 -0.1437 -0.2382 1.5265 11839TIP3 OH292090 5.552 0.401 1.531 0.6881 -0.2710 0.0987 11839TIP3 H192091 5.523 0.352 1.454 -1.0883 -0.0670 0.6128 11839TIP3 H292092 5.640 0.432 1.507 0.2645 -0.3832 -1.7521 11840TIP3 OH292093 0.949 10.971 9.345 0.5487 0.2098 0.0131 11840TIP3 H192094 0.885 10.946 9.278 1.3093 3.1457 -1.9748 11840TIP3 H292095 0.896 10.999 9.420 -0.3255 -1.9724 0.2983 11841TIP3 OH292096 3.309 3.352 10.657 0.7339 -0.2309 -0.2455 11841TIP3 H192097 3.313 3.391 10.570 1.2622 0.2262 -0.0223 11841TIP3 H292098 3.216 3.330 10.669 0.7142 -0.6224 -1.0562 11842TIP3 OH292099 7.376 3.430 3.030 -0.3050 -0.2447 -0.2213 11842TIP3 H192100 7.304 3.378 3.064 -0.3769 -0.2312 -0.3532 11842TIP3 H292101 7.451 3.406 3.085 -0.2946 -0.6282 -0.4062 11843TIP3 OH292102 1.973 2.211 10.517 0.9829 0.1987 -0.0012 11843TIP3 H192103 2.032 2.259 10.459 -0.6313 0.8926 -1.1277 11843TIP3 H292104 1.950 2.274 10.586 0.1867 0.5217 -0.5488 11844TIP3 OH292105 8.725 1.921 9.579 -0.2418 0.2478 0.5466 11844TIP3 H192106 8.741 2.010 9.549 -0.3559 0.0358 -0.1649 11844TIP3 H292107 8.653 1.890 9.525 -0.1755 -0.2938 0.7589 11845TIP3 OH292108 9.220 0.406 12.750 0.3302 0.0172 0.1895 11845TIP3 H192109 9.194 0.498 12.760 1.2101 0.2480 0.5095 11845TIP3 H292110 9.316 0.408 12.756 0.3280 -0.9989 0.7940 11846TIP3 OH292111 11.426 4.348 3.375 -0.2683 -0.6723 -0.2746 11846TIP3 H192112 11.367 4.356 3.450 0.8305 0.7764 0.4974 11846TIP3 H292113 11.497 4.292 3.406 1.0299 1.2335 0.4134 11847TIP3 OH292114 4.255 6.365 13.454 -0.3990 -0.7114 -0.2144 11847TIP3 H192115 4.206 6.328 13.381 -2.8790 -1.1899 1.5414 11847TIP3 H292116 4.261 6.294 13.517 -1.9142 0.7228 1.6675 11848TIP3 OH292117 5.671 2.938 12.309 0.3482 0.1796 -0.1842 11848TIP3 H192118 5.685 3.032 12.322 1.4460 -0.1070 0.9478 11848TIP3 H292119 5.589 2.932 12.260 1.1117 1.7851 -1.7579 11849TIP3 OH292120 1.793 6.487 13.282 -0.2438 0.1482 0.0505 11849TIP3 H192121 1.727 6.473 13.350 -0.2018 -0.9319 -0.1080 11849TIP3 H292122 1.751 6.455 13.202 0.6420 -1.0554 0.0364 11850TIP3 OH292123 6.039 2.709 0.309 -0.0075 0.5475 -0.1731 11850TIP3 H192124 5.960 2.678 0.353 1.5757 0.3471 2.8219 11850TIP3 H292125 6.022 2.801 0.291 -1.1218 0.3642 -0.1051 11851TIP3 OH292126 10.850 6.991 0.928 -0.0549 0.0785 0.1037 11851TIP3 H192127 10.887 7.079 0.927 0.0490 0.0458 0.6977 11851TIP3 H292128 10.755 7.005 0.930 -0.0322 0.1984 0.9342 11852TIP3 OH292129 10.224 1.008 12.602 -0.4720 0.1382 0.5809 11852TIP3 H192130 10.175 0.928 12.620 0.5541 -0.1715 2.2217 11852TIP3 H292131 10.255 0.998 12.512 -1.7368 -0.5414 0.2074 11853TIP3 OH292132 4.247 2.250 3.836 0.5698 0.0315 0.3897 11853TIP3 H192133 4.248 2.258 3.931 0.6200 1.6921 0.2785 11853TIP3 H292134 4.154 2.245 3.814 0.5606 -0.4518 0.5174 11854TIP3 OH292135 2.280 0.140 10.475 0.6528 -0.6475 -0.0680 11854TIP3 H192136 2.295 0.080 10.548 -1.2708 -0.0193 0.8964 11854TIP3 H292137 2.318 0.223 10.505 -1.9083 0.1836 1.2032 11855TIP3 OH292138 1.616 0.822 3.610 0.0047 -0.0321 0.3626 11855TIP3 H192139 1.664 0.903 3.626 -1.7277 0.9927 0.5482 11855TIP3 H292140 1.535 0.849 3.567 -1.3723 -1.4688 1.8895 11856TIP3 OH292141 8.215 0.552 1.283 0.0271 -0.9006 0.1007 11856TIP3 H192142 8.304 0.576 1.309 -0.6295 1.9344 0.1033 11856TIP3 H292143 8.190 0.482 1.343 0.1432 2.3143 4.3406 11857TIP3 OH292144 10.562 3.015 11.855 0.1301 0.9799 0.1993 11857TIP3 H192145 10.473 3.023 11.821 0.4863 1.0303 -0.7507 11857TIP3 H292146 10.588 3.105 11.873 -0.3342 0.8983 1.3784 11858TIP3 OH292147 0.230 4.964 13.325 0.3227 0.7207 0.2356 11858TIP3 H192148 0.296 5.004 13.381 0.3003 0.1040 0.7136 11858TIP3 H292149 0.168 5.034 13.307 1.9179 1.7848 -1.5504 11859TIP3 OH292150 0.611 6.942 1.591 0.0622 0.6141 0.0617 11859TIP3 H192151 0.542 6.973 1.650 -0.4290 1.1887 -0.7902 11859TIP3 H292152 0.690 6.986 1.621 0.0646 -0.0144 1.0210 11860TIP3 OH292153 4.323 3.798 8.856 0.0815 -0.1328 -0.0112 11860TIP3 H192154 4.387 3.776 8.788 1.2432 0.8056 0.7380 11860TIP3 H292155 4.335 3.891 8.872 0.0674 -0.3806 1.6826 11861TIP3 OH292156 4.174 10.670 3.246 -0.4979 -0.4582 0.4288 11861TIP3 H192157 4.134 10.701 3.165 0.9958 0.2060 -0.1028 11861TIP3 H292158 4.189 10.749 3.298 0.5510 -0.6157 0.3894 11862TIP3 OH292159 4.299 11.334 0.101 0.1761 -0.9678 0.1541 11862TIP3 H192160 4.373 11.274 0.090 0.6844 -0.5425 1.0751 11862TIP3 H292161 4.318 11.406 0.041 1.2072 -0.2448 1.2828 11863TIP3 OH292162 10.802 6.772 12.582 0.3808 0.0650 -0.3943 11863TIP3 H192163 10.843 6.857 12.598 2.5002 -1.1130 0.7676 11863TIP3 H292164 10.711 6.784 12.612 1.0308 1.4876 1.1731 11864TIP3 OH292165 2.244 5.903 4.822 -0.1007 0.1225 0.5553 11864TIP3 H192166 2.301 5.826 4.826 -1.1221 -0.7682 -0.9220 11864TIP3 H292167 2.197 5.902 4.905 0.6398 -0.2459 0.9796 11865TIP3 OH292168 2.673 8.257 12.201 -0.0163 -0.1007 -0.2115 11865TIP3 H192169 2.671 8.206 12.282 -1.3274 -0.3732 -0.3998 11865TIP3 H292170 2.677 8.192 12.131 -2.5572 -0.0282 -0.4840 11866TIP3 OH292171 8.996 6.003 13.108 0.3934 0.3558 -0.3670 11866TIP3 H192172 8.959 5.916 13.090 -0.1204 0.5425 -0.2341 11866TIP3 H292173 9.087 5.986 13.131 0.4425 -0.0990 -0.8724 11867TIP3 OH292174 8.700 5.914 2.069 0.3433 -0.7082 0.7472 11867TIP3 H192175 8.621 5.956 2.034 0.4583 0.1392 1.4756 11867TIP3 H292176 8.760 5.986 2.087 1.2724 -1.3344 0.2720 11868TIP3 OH292177 4.019 4.835 9.891 -0.2468 -0.2037 -0.5008 11868TIP3 H192178 4.101 4.822 9.845 0.6464 0.7473 0.7435 11868TIP3 H292179 4.028 4.785 9.972 -0.5276 0.5748 0.0344 11869TIP3 OH292180 2.027 7.581 8.840 0.9872 -0.1801 -0.3003 11869TIP3 H192181 2.021 7.554 8.932 3.3352 -0.6074 -0.2186 11869TIP3 H292182 1.992 7.670 8.839 -0.8784 -0.8628 0.6194 11870TIP3 OH292183 3.060 8.964 9.099 -0.4422 0.2221 0.2607 11870TIP3 H192184 3.132 8.990 9.041 0.5260 0.0152 1.3438 11870TIP3 H292185 3.070 9.020 9.176 -0.8633 -0.4652 0.8245 11871TIP3 OH292186 1.579 7.249 1.889 0.1830 -0.3466 -0.2983 11871TIP3 H192187 1.500 7.263 1.837 0.1116 0.5552 0.0282 11871TIP3 H292188 1.590 7.154 1.892 -0.0192 -0.4311 -1.6435 11872TIP3 OH292189 8.501 9.260 12.931 0.4851 0.9894 -0.2061 11872TIP3 H192190 8.489 9.194 12.999 -0.2503 0.7632 -0.5497 11872TIP3 H292191 8.425 9.251 12.874 -0.6988 3.4200 0.8201 11873TIP3 OH292192 3.023 2.077 9.095 -0.6648 -0.4482 -0.0245 11873TIP3 H192193 3.102 2.027 9.115 -1.2390 -1.1237 0.5914 11873TIP3 H292194 2.961 2.012 9.062 -0.7249 0.1916 -1.2112 11874TIP3 OH292195 11.116 4.574 12.137 0.1205 -0.5233 0.0621 11874TIP3 H192196 11.145 4.549 12.225 -1.7990 -0.4856 0.7595 11874TIP3 H292197 11.062 4.501 12.108 -2.0099 0.8351 0.3420 11875TIP3 OH292198 4.813 8.745 12.193 -0.0587 0.1345 0.2448 11875TIP3 H192199 4.891 8.724 12.245 0.5237 -2.0173 -1.3460 11875TIP3 H292200 4.789 8.833 12.221 3.3711 1.2258 0.3403 11876TIP3 OH292201 3.214 11.401 11.390 0.5867 -0.4306 0.4411 11876TIP3 H192202 3.162 11.405 11.470 0.3027 -1.1239 0.2951 11876TIP3 H292203 3.208 11.310 11.362 0.3797 -0.1161 -0.5745 11877TIP3 OH292204 0.356 5.369 9.671 -0.1988 -0.0281 -0.1985 11877TIP3 H192205 0.423 5.303 9.682 -0.8782 -0.4667 1.6553 11877TIP3 H292206 0.279 5.334 9.717 -0.5674 2.0314 0.8885 11878TIP3 OH292207 8.419 4.384 10.743 0.4261 -0.0361 0.1512 11878TIP3 H192208 8.421 4.296 10.780 0.5712 -0.2404 -0.3377 11878TIP3 H292209 8.390 4.439 10.815 1.2153 -0.3526 0.7282 11879TIP3 OH292210 5.264 7.258 10.004 0.3303 -0.3439 -0.2698 11879TIP3 H192211 5.341 7.315 9.999 0.6839 -0.7133 0.7061 11879TIP3 H292212 5.284 7.186 9.943 1.2771 -1.0180 0.7921 11880TIP3 OH292213 1.938 6.030 11.389 0.2421 0.0267 0.3655 11880TIP3 H192214 1.845 6.046 11.400 -0.3284 -1.9262 -0.9308 11880TIP3 H292215 1.945 5.934 11.382 2.4311 0.0702 1.1196 11881TIP3 OH292216 1.313 10.695 12.171 -0.0927 -0.1865 -0.5856 11881TIP3 H192217 1.405 10.671 12.177 -0.3988 -1.0118 1.4676 11881TIP3 H292218 1.314 10.791 12.166 0.8690 -0.2090 -1.0731 11882TIP3 OH292219 6.801 2.293 4.078 -0.2508 -0.4558 0.2452 11882TIP3 H192220 6.841 2.351 4.143 -0.1446 0.0811 -0.3039 11882TIP3 H292221 6.707 2.294 4.099 -0.2805 0.0931 0.0914 11883TIP3 OH292222 0.768 2.460 9.284 0.2812 -0.2151 0.1400 11883TIP3 H192223 0.718 2.425 9.210 -0.0308 -0.4435 0.4531 11883TIP3 H292224 0.794 2.547 9.256 0.3957 -0.4010 -0.3436 11884TIP3 OH292225 10.886 3.540 9.782 0.3969 0.4228 0.4650 11884TIP3 H192226 10.817 3.571 9.840 0.1654 0.9988 -0.1121 11884TIP3 H292227 10.931 3.619 9.753 1.4028 0.0477 0.9456 11885TIP3 OH292228 8.619 10.024 11.327 -0.1130 -0.4237 -0.1487 11885TIP3 H192229 8.638 10.076 11.249 -1.1110 -1.5549 -1.1885 11885TIP3 H292230 8.546 10.070 11.369 1.8692 1.4801 1.4654 11886TIP3 OH292231 4.697 4.174 0.575 0.9031 0.1555 0.5849 11886TIP3 H192232 4.756 4.192 0.647 1.6830 -0.5894 0.1462 11886TIP3 H292233 4.733 4.097 0.532 -1.2545 -1.3228 1.2575 11887TIP3 OH292234 5.476 3.463 9.646 0.2159 0.4422 0.1528 11887TIP3 H192235 5.538 3.512 9.701 -1.0949 2.0327 0.3058 11887TIP3 H292236 5.475 3.510 9.563 -1.4575 1.0535 0.4725 11888TIP3 OH292237 8.391 8.520 10.983 0.3316 0.1057 -0.1214 11888TIP3 H192238 8.409 8.586 10.915 -0.4492 -1.3388 -1.8265 11888TIP3 H292239 8.380 8.439 10.934 0.0737 -1.0792 1.8134 11889TIP3 OH292240 2.073 3.179 11.986 0.3884 0.1214 0.2826 11889TIP3 H192241 2.059 3.171 12.081 2.2808 0.9771 0.6753 11889TIP3 H292242 2.130 3.107 11.963 -3.1361 -2.5449 -1.0655 11890TIP3 OH292243 1.645 3.251 5.270 -0.3537 -0.2612 0.4945 11890TIP3 H192244 1.673 3.195 5.342 -0.4916 -2.3349 -0.9704 11890TIP3 H292245 1.667 3.339 5.298 1.2656 -1.1662 2.2952 11891TIP3 OH292246 6.730 2.429 12.331 0.2618 -0.1558 -0.0310 11891TIP3 H192247 6.821 2.459 12.332 0.7404 -1.4974 -0.9168 11891TIP3 H292248 6.699 2.449 12.243 -1.1347 2.5114 0.9526 11892TIP3 OH292249 2.122 4.772 12.681 0.1625 -0.8979 -0.1037 11892TIP3 H192250 2.137 4.838 12.613 -2.7361 -2.0687 -2.1089 11892TIP3 H292251 2.210 4.742 12.706 1.4074 1.0705 -1.8046 11893TIP3 OH292252 9.062 6.464 1.351 0.0819 0.8818 -0.3118 11893TIP3 H192253 8.997 6.513 1.401 0.4699 1.4526 -0.3584 11893TIP3 H292254 9.028 6.374 1.349 1.2260 0.2214 3.1125 11894TIP3 OH292255 7.614 7.089 0.403 0.5464 -0.4912 0.5841 11894TIP3 H192256 7.629 7.023 0.471 0.4113 -1.4887 -0.3234 11894TIP3 H292257 7.590 7.038 0.325 0.6577 0.6247 -0.2044 11895TIP3 OH292258 1.403 1.128 11.048 -0.1047 0.5884 -0.1486 11895TIP3 H192259 1.351 1.129 10.967 1.8685 0.6328 -1.5001 11895TIP3 H292260 1.412 1.220 11.072 -0.4902 0.5894 0.0094 11896TIP3 OH292261 11.129 3.704 2.017 0.7538 -0.8803 -0.9584 11896TIP3 H192262 11.196 3.659 1.965 2.1417 0.6925 -0.6338 11896TIP3 H292263 11.179 3.761 2.076 -0.8070 -1.6884 1.2801 11897TIP3 OH292264 8.609 4.192 1.871 -0.0314 -0.5110 0.0592 11897TIP3 H192265 8.615 4.108 1.827 -1.7120 0.4617 -2.2472 11897TIP3 H292266 8.664 4.250 1.819 -0.0847 0.1452 0.7175 11898TIP3 OH292267 6.783 5.632 13.464 0.3336 -0.2375 0.4460 11898TIP3 H192268 6.869 5.667 13.487 0.7662 -1.0978 0.1559 11898TIP3 H292269 6.734 5.708 13.432 1.8165 -0.1305 -1.7993 11899TIP3 OH292270 10.914 9.272 1.612 0.0556 -0.8915 0.1016 11899TIP3 H192271 10.935 9.280 1.705 -0.8824 2.8136 0.1246 11899TIP3 H292272 10.994 9.299 1.566 -0.6062 0.9747 -0.0297 11900TIP3 OH292273 0.646 8.914 8.288 -0.5010 -0.0301 0.4238 11900TIP3 H192274 0.664 8.826 8.320 -1.3346 0.0444 1.1400 11900TIP3 H292275 0.602 8.901 8.204 -0.8262 -0.3159 0.6326 11901TIP3 OH292276 10.188 2.679 1.073 -0.3543 0.6621 0.0390 11901TIP3 H192277 10.142 2.596 1.077 -1.1179 1.0695 -0.1805 11901TIP3 H292278 10.211 2.699 1.164 -3.0628 1.7982 0.5774 11902TIP3 OH292279 8.055 6.767 3.370 0.5339 0.2113 -0.2840 11902TIP3 H192280 7.966 6.738 3.354 0.9804 -0.8489 -0.9566 11902TIP3 H292281 8.048 6.828 3.444 -0.8658 0.9615 -1.0042 11903TIP3 OH292282 9.862 2.240 9.108 0.3423 0.2581 -0.0805 11903TIP3 H192283 9.933 2.207 9.054 0.7848 -0.8579 1.1241 11903TIP3 H292284 9.903 2.304 9.167 0.5329 -0.9205 1.1107 11904TIP3 OH292285 6.028 9.189 13.193 -0.2740 -0.0175 -0.9501 11904TIP3 H192286 6.121 9.176 13.211 0.0663 1.6451 -1.3701 11904TIP3 H292287 5.984 9.118 13.241 1.0199 0.6357 1.3899 11905TIP3 OH292288 4.983 8.144 13.312 0.1035 0.0722 0.3829 11905TIP3 H192289 4.994 8.096 13.395 0.0266 -0.0640 0.3143 11905TIP3 H292290 5.073 8.161 13.283 0.1297 0.4666 0.6947 11906TIP3 OH292291 2.403 2.170 3.129 0.1994 -0.7137 -0.7578 11906TIP3 H192292 2.317 2.211 3.121 0.4667 0.2437 0.9457 11906TIP3 H292293 2.408 2.140 3.219 1.9111 -0.1464 -0.6322 11907TIP3 OH292294 6.867 3.472 10.745 0.4255 0.6731 0.3282 11907TIP3 H192295 6.957 3.481 10.715 -0.5503 0.6455 -3.0710 11907TIP3 H292296 6.856 3.377 10.757 0.3976 0.4528 -1.1618 11908TIP3 OH292297 3.137 8.272 11.055 0.2503 -0.4279 -0.8595 11908TIP3 H192298 3.227 8.304 11.057 -0.2896 1.1924 -0.9716 11908TIP3 H292299 3.145 8.177 11.061 1.8561 -0.2317 2.0520 11909TIP3 OH292300 2.101 9.087 12.019 0.0427 0.3241 0.1517 11909TIP3 H192301 2.183 9.038 12.029 -0.1810 -0.0390 0.2195 11909TIP3 H292302 2.108 9.157 12.084 -0.3798 -0.6356 1.2669 11910TIP3 OH292303 6.808 4.820 11.098 0.1859 0.2292 0.3185 11910TIP3 H192304 6.819 4.877 11.174 -0.1748 0.9153 -0.1389 11910TIP3 H292305 6.730 4.768 11.118 0.0760 0.4272 0.4000 11911TIP3 OH292306 5.412 4.967 1.841 -0.2029 -0.8162 0.0276 11911TIP3 H192307 5.483 4.919 1.799 0.6986 -0.3760 1.0087 11911TIP3 H292308 5.396 4.920 1.923 -1.2214 -1.0484 -0.2806 11912TIP3 OH292309 7.663 0.937 10.357 0.5008 0.0570 -0.3328 11912TIP3 H192310 7.748 0.959 10.319 0.8501 -0.8843 -0.1163 11912TIP3 H292311 7.600 0.958 10.288 1.1646 -2.1228 -1.7099 11913TIP3 OH292312 5.869 11.353 9.941 -0.0476 -0.1192 -0.6220 11913TIP3 H192313 5.839 11.293 9.874 -0.8337 0.3409 -0.6922 11913TIP3 H292314 5.837 11.439 9.914 -1.9093 -0.1564 1.1953 11914TIP3 OH292315 4.130 4.008 1.889 -0.5007 -0.7233 0.1387 11914TIP3 H192316 4.144 3.913 1.889 -0.1765 -0.7048 1.8016 11914TIP3 H292317 4.175 4.039 1.967 3.0267 1.4205 -2.4556 11915TIP3 OH292318 3.545 9.451 9.056 0.7946 -0.6943 -0.2164 11915TIP3 H192319 3.640 9.457 9.048 0.7187 -0.8493 -1.5642 11915TIP3 H292320 3.527 9.358 9.069 0.9060 -0.4676 1.7407 11916TIP3 OH292321 0.512 8.850 9.999 0.1352 -0.0355 -0.4584 11916TIP3 H192322 0.459 8.869 9.922 1.5535 0.1843 -1.4272 11916TIP3 H292323 0.464 8.781 10.045 -2.8202 2.5505 0.7061 11917TIP3 OH292324 9.239 5.121 9.117 -0.7239 0.5595 0.1417 11917TIP3 H192325 9.236 5.068 9.037 -0.8272 0.5347 0.1607 11917TIP3 H292326 9.318 5.173 9.109 -0.0364 -0.3811 0.6165 11918TIP3 OH292327 7.817 5.852 11.074 0.0831 0.1810 0.1848 11918TIP3 H192328 7.745 5.891 11.024 -0.8592 -1.3411 0.2917 11918TIP3 H292329 7.852 5.785 11.016 0.9271 0.3894 0.4445 11919TIP3 OH292330 5.861 11.000 2.976 -0.7518 -0.0165 -0.1710 11919TIP3 H192331 5.851 10.913 2.936 1.1584 -0.4726 0.2147 11919TIP3 H292332 5.812 10.995 3.057 -3.1680 0.3116 -1.5253 11920TIP3 OH292333 3.111 3.589 2.782 0.1035 -0.6010 0.4574 11920TIP3 H192334 3.191 3.634 2.807 2.8066 -1.8990 -4.4709 11920TIP3 H292335 3.122 3.499 2.813 0.7800 -0.8374 -0.4166 11921TIP3 OH292336 0.384 6.526 11.236 0.3167 0.2963 -0.3920 11921TIP3 H192337 0.423 6.520 11.148 -1.2635 1.4142 -1.2361 11921TIP3 H292338 0.319 6.456 11.237 -0.2012 0.7676 -0.4306 11922TIP3 OH292339 5.672 0.538 2.755 0.0160 -0.4733 -0.5976 11922TIP3 H192340 5.741 0.604 2.749 0.9208 -1.3733 -0.3479 11922TIP3 H292341 5.687 0.481 2.679 -1.7845 0.5223 -1.7894 11923TIP3 OH292342 11.206 3.778 9.568 -0.8884 0.1654 -0.1850 11923TIP3 H192343 11.298 3.779 9.542 -0.9790 0.2848 -0.5026 11923TIP3 H292344 11.160 3.736 9.495 -0.8661 -1.5895 0.7326 11924TIP3 OH292345 0.958 5.644 10.444 -0.3914 -0.4496 0.0391 11924TIP3 H192346 1.031 5.617 10.499 -0.2595 0.0637 0.1152 11924TIP3 H292347 0.887 5.585 10.469 0.1152 -1.2535 -0.3500 11925TIP3 OH292348 7.925 11.439 2.129 -0.2643 0.2313 0.1784 11925TIP3 H192349 7.858 11.383 2.090 -1.2404 1.4150 0.0955 11925TIP3 H292350 7.946 11.502 2.061 -0.8806 1.3906 1.0256 11926TIP3 OH292351 1.967 10.004 4.044 0.2031 -0.5692 -0.1004 11926TIP3 H192352 1.933 9.925 4.002 -1.6500 0.5275 -0.8184 11926TIP3 H292353 1.907 10.074 4.016 -0.6513 0.4220 3.6561 11927TIP3 OH292354 7.723 1.156 11.740 -0.3703 -0.1407 0.2223 11927TIP3 H192355 7.641 1.184 11.699 0.0813 -1.8759 -2.1291 11927TIP3 H292356 7.760 1.235 11.778 -2.0504 1.1313 -0.6699 11928TIP3 OH292357 6.382 0.503 9.074 0.7252 0.0159 -0.2048 11928TIP3 H192358 6.347 0.439 9.012 0.2657 -0.7775 0.8489 11928TIP3 H292359 6.465 0.466 9.102 0.7662 0.2064 -0.0746 11929TIP3 OH292360 4.613 6.186 8.801 -0.6733 0.0806 0.4176 11929TIP3 H192361 4.598 6.202 8.708 0.6520 -2.6460 -0.3532 11929TIP3 H292362 4.543 6.126 8.827 -0.3814 -0.0444 0.9200 11930TIP3 OH292363 2.794 2.216 13.160 -0.6035 0.0391 0.0938 11930TIP3 H192364 2.839 2.255 13.085 -0.3943 -0.1089 0.1432 11930TIP3 H292365 2.726 2.160 13.121 -1.8194 1.4951 0.0222 11931TIP3 OH292366 6.245 3.356 0.910 -0.1018 0.2727 -0.2150 11931TIP3 H192367 6.169 3.302 0.930 -0.1911 0.9664 1.5541 11931TIP3 H292368 6.253 3.415 0.986 3.7791 -1.5205 1.0282 11932TIP3 OH292369 6.109 6.169 11.588 0.0727 0.1060 0.0739 11932TIP3 H192370 6.074 6.258 11.589 0.1895 0.1615 1.4351 11932TIP3 H292371 6.135 6.153 11.679 2.5394 -0.3307 -0.6290 11933TIP3 OH292372 9.327 11.065 10.483 -0.3310 0.3219 -1.0724 11933TIP3 H192373 9.333 11.158 10.504 1.3919 -0.1066 0.5091 11933TIP3 H292374 9.245 11.036 10.523 1.0871 0.3342 2.1038 11934TIP3 OH292375 7.914 4.863 4.762 -0.1153 -0.1015 -0.0579 11934TIP3 H192376 7.828 4.821 4.765 -0.4413 0.5772 0.1217 11934TIP3 H292377 7.970 4.800 4.715 -0.1216 -1.5907 1.8312 11935TIP3 OH292378 4.981 1.053 10.183 0.2378 -0.1164 0.0465 11935TIP3 H192379 4.997 1.130 10.129 0.4338 0.8272 1.3869 11935TIP3 H292380 5.068 1.027 10.215 0.0679 -0.2964 0.3770 11936TIP3 OH292381 4.897 6.069 10.427 0.2424 -0.1124 0.0630 11936TIP3 H192382 4.861 5.999 10.482 -0.1268 -1.0469 -1.3130 11936TIP3 H292383 4.824 6.096 10.372 1.0366 -0.4278 -1.1787 11937TIP3 OH292384 8.696 10.677 3.047 -0.1548 0.0981 0.2839 11937TIP3 H192385 8.607 10.710 3.056 -0.5792 -1.0251 0.4051 11937TIP3 H292386 8.685 10.586 3.020 0.9805 0.3989 -1.3585 11938TIP3 OH292387 6.161 11.154 10.980 -0.2462 -0.2360 -0.0617 11938TIP3 H192388 6.099 11.135 10.910 -0.4865 -0.5908 0.2441 11938TIP3 H292389 6.242 11.112 10.952 -0.1268 0.2721 -0.4856 11939TIP3 OH292390 2.631 0.879 2.478 0.5929 0.5456 -0.0291 11939TIP3 H192391 2.591 0.797 2.449 0.2927 0.9076 -0.6429 11939TIP3 H292392 2.685 0.853 2.554 -1.2351 0.1466 1.1996 11940TIP3 OH292393 6.427 8.671 2.928 0.0859 -0.0369 -0.1539 11940TIP3 H192394 6.493 8.668 2.997 0.1442 2.4463 -0.0050 11940TIP3 H292395 6.434 8.759 2.892 -1.1443 -0.6797 -2.1663 11941TIP3 OH292396 0.736 6.569 9.397 -0.2671 -0.1875 -0.4870 11941TIP3 H192397 0.776 6.619 9.326 0.0704 -0.8088 -0.7400 11941TIP3 H292398 0.754 6.478 9.376 -0.5566 -0.4052 0.1634 11942TIP3 OH292399 11.478 1.710 1.155 -0.3006 -0.5492 -0.4127 11942TIP3 H192400 11.421 1.782 1.184 -1.0948 -1.9579 1.7554 11942TIP3 H292401 11.554 1.715 1.214 -0.3409 -1.4468 -0.2806 11943TIP3 OH292402 8.455 3.003 1.034 -0.2406 0.3159 0.0474 11943TIP3 H192403 8.425 3.083 0.992 0.4562 0.5692 0.0341 11943TIP3 H292404 8.374 2.962 1.067 -0.4372 2.0501 1.9187 11944TIP3 OH292405 8.022 2.262 11.918 -0.3796 0.0868 0.0001 11944TIP3 H192406 8.061 2.285 11.834 -0.9297 -0.5144 -0.4349 11944TIP3 H292407 8.007 2.345 11.962 -0.2200 0.4165 -0.5619 11945TIP3 OH292408 10.376 3.947 4.089 -0.6903 0.2490 0.2103 11945TIP3 H192409 10.400 3.978 4.002 -0.4892 -1.0228 -0.1983 11945TIP3 H292410 10.307 4.007 4.117 0.0615 1.3977 -0.3177 11946TIP3 OH292411 4.359 2.213 10.251 -0.3556 0.4397 0.8667 11946TIP3 H192412 4.351 2.231 10.345 -1.3995 0.8771 0.7105 11946TIP3 H292413 4.440 2.162 10.243 0.2235 1.1549 1.8902 11947TIP3 OH292414 8.099 0.231 11.515 0.5539 -0.2915 0.6498 11947TIP3 H192415 8.021 0.189 11.479 0.9628 -0.5589 0.0433 11947TIP3 H292416 8.143 0.162 11.564 1.8180 -0.9626 -1.2855 11948TIP3 OH292417 4.697 2.021 3.372 -0.2187 -0.3790 0.2350 11948TIP3 H192418 4.612 1.989 3.402 -0.0091 -1.2762 -0.1135 11948TIP3 H292419 4.703 1.992 3.281 0.7605 -0.9451 0.4648 11949TIP3 OH292420 8.162 8.410 13.558 -0.3202 0.0620 -0.4265 11949TIP3 H192421 8.153 8.499 13.523 0.9964 0.2152 -0.4448 11949TIP3 H292422 8.198 8.359 13.485 1.4066 0.1399 0.3119 11950TIP3 OH292423 7.588 1.022 3.154 0.1777 0.2896 0.2474 11950TIP3 H192424 7.514 1.082 3.164 0.2970 0.1402 2.6494 11950TIP3 H292425 7.654 1.055 3.215 -0.0415 -2.6387 2.2336 11951TIP3 OH292426 5.614 3.202 9.683 -0.3436 -0.4237 -0.2182 11951TIP3 H192427 5.624 3.171 9.773 -2.7393 -0.3230 0.1504 11951TIP3 H292428 5.549 3.272 9.688 1.7349 1.8291 -1.6426 11952TIP3 OH292429 5.794 9.315 12.391 -0.1849 -0.2660 0.2880 11952TIP3 H192430 5.830 9.318 12.479 -0.3211 0.4297 0.3231 11952TIP3 H292431 5.704 9.347 12.401 0.6168 2.5155 -0.4989 11953TIP3 OH292432 3.031 4.892 3.689 0.1043 0.7900 0.2151 11953TIP3 H192433 3.031 4.948 3.767 -0.9914 -0.2140 0.9632 11953TIP3 H292434 3.004 4.951 3.618 2.9551 2.1941 0.1540 11954TIP3 OH292435 7.912 8.948 11.243 -0.6181 -0.0324 0.1916 11954TIP3 H192436 7.935 8.871 11.295 1.4038 0.0335 -0.5060 11954TIP3 H292437 7.853 8.999 11.299 0.2121 -0.7500 1.7672 11955TIP3 OH292438 0.339 10.256 12.565 -0.0886 -0.6208 -0.0383 11955TIP3 H192439 0.271 10.189 12.554 -0.7118 0.0675 -0.4396 11955TIP3 H292440 0.339 10.305 12.483 -0.4595 0.6134 0.6642 11956TIP3 OH292441 10.973 9.917 0.166 -0.2185 0.0677 0.4640 11956TIP3 H192442 11.057 9.924 0.212 0.0531 0.3870 -0.0772 11956TIP3 H292443 10.923 9.853 0.217 0.4278 -0.2731 0.6766 11957TIP3 OH292444 10.641 4.612 12.242 0.3581 0.6233 -0.3212 11957TIP3 H192445 10.622 4.566 12.160 -0.3436 0.5452 -0.1232 11957TIP3 H292446 10.709 4.560 12.283 -1.6573 -1.3336 0.7531 11958TIP3 OH292447 6.492 5.461 4.496 0.1924 -0.7184 -0.2722 11958TIP3 H192448 6.528 5.494 4.413 -0.3435 3.5864 0.9814 11958TIP3 H292449 6.549 5.496 4.563 -1.5470 -0.8936 1.3741 11959TIP3 OH292450 6.523 5.154 0.863 -0.0472 -0.9558 0.6284 11959TIP3 H192451 6.609 5.184 0.891 -0.4459 0.2514 0.6317 11959TIP3 H292452 6.470 5.234 0.861 -1.0752 -1.6326 0.3124 11960TIP3 OH292453 5.394 5.743 9.983 0.3046 -0.0401 -0.2696 11960TIP3 H192454 5.458 5.673 9.974 0.0844 -0.3183 0.2615 11960TIP3 H292455 5.398 5.767 10.076 1.3585 1.5987 -0.6949 11961TIP3 OH292456 2.092 2.282 0.163 0.2095 -0.2514 0.0661 11961TIP3 H192457 2.173 2.254 0.120 1.0629 2.1433 -0.0513 11961TIP3 H292458 2.032 2.300 0.091 -0.1122 -1.1056 0.1142 11962TIP3 OH292459 4.575 8.390 12.964 -0.3378 -0.4209 0.3249 11962TIP3 H192460 4.486 8.420 12.978 -0.8347 -1.2111 -0.9266 11962TIP3 H292461 4.630 8.462 12.995 -1.4094 0.3262 0.5534 11963TIP3 OH292462 7.460 2.891 13.455 -0.1011 -0.0131 -0.0816 11963TIP3 H192463 7.458 2.801 13.484 0.6629 -0.3592 -1.0359 11963TIP3 H292464 7.531 2.932 13.504 0.4524 -0.3019 -0.6282 11964TIP3 OH292465 3.935 2.918 11.413 0.6814 0.1603 -0.2014 11964TIP3 H192466 3.957 2.980 11.483 1.6146 -0.5039 0.1039 11964TIP3 H292467 3.954 2.832 11.450 0.5700 -0.2405 -1.0514 11965TIP3 OH292468 9.201 2.367 11.240 -0.3361 -0.2922 0.0134 11965TIP3 H192469 9.136 2.363 11.169 -3.1592 -0.0642 2.3911 11965TIP3 H292470 9.185 2.287 11.291 0.7187 0.1809 1.1301 11966TIP3 OH292471 1.640 0.883 0.701 -0.0546 0.1113 0.1684 11966TIP3 H192472 1.705 0.866 0.770 -0.7761 -2.2612 0.3682 11966TIP3 H292473 1.586 0.954 0.736 1.5519 1.1863 0.5832 11967TIP3 OH292474 4.377 11.374 12.242 0.0089 -0.8578 -0.4564 11967TIP3 H192475 4.342 11.351 12.328 -0.0031 -1.5737 -0.6434 11967TIP3 H292476 4.409 11.291 12.207 -0.8320 -0.7432 -1.5277 11968TIP3 OH292477 2.094 4.634 11.322 -0.2142 0.6514 0.1033 11968TIP3 H192478 2.106 4.657 11.230 -1.1190 -0.5348 -0.3363 11968TIP3 H292479 2.050 4.549 11.320 -1.8618 1.4068 1.6065 11969TIP3 OH292480 8.813 9.442 11.140 0.6197 -0.0109 0.7200 11969TIP3 H192481 8.780 9.353 11.136 1.1445 -0.1759 -1.0964 11969TIP3 H292482 8.805 9.474 11.050 -0.3451 2.0865 1.4780 11970TIP3 OH292483 0.805 3.952 0.487 -0.4798 -0.3544 -0.8441 11970TIP3 H192484 0.746 3.961 0.561 1.4308 4.1401 0.5125 11970TIP3 H292485 0.784 4.026 0.430 1.3347 -0.8199 -2.2466 11971TIP3 OH292486 5.480 9.848 10.062 -0.0274 0.2266 -0.3450 11971TIP3 H192487 5.408 9.816 10.116 -0.6769 0.7188 -0.9020 11971TIP3 H292488 5.486 9.784 9.991 -1.9349 1.7187 -1.9761 11972TIP3 OH292489 8.597 2.737 1.839 0.2263 -0.3239 -0.5313 11972TIP3 H192490 8.595 2.831 1.852 -0.5675 -0.1564 -1.6980 11972TIP3 H292491 8.672 2.707 1.890 1.1713 1.0765 -1.0382 11973TIP3 OH292492 8.477 5.941 10.962 0.1890 -0.0959 0.3691 11973TIP3 H192493 8.542 5.972 11.025 0.3088 2.5089 -0.8897 11973TIP3 H292494 8.460 5.850 10.988 2.4612 -0.0932 2.2423 11974TIP3 OH292495 8.477 4.694 9.052 0.0191 0.6036 -0.5224 11974TIP3 H192496 8.402 4.664 9.103 -0.9494 -0.7643 -2.6152 11974TIP3 H292497 8.552 4.678 9.109 -1.1929 1.6469 1.4765 11975TIP3 OH292498 1.982 11.079 1.979 0.8295 0.4539 -0.2601 11975TIP3 H192499 1.993 11.162 1.933 0.2828 0.0250 -1.1752 11975TIP3 H292500 2.004 11.012 1.914 1.9231 -0.1188 0.6592 11976TIP3 OH292501 8.401 7.176 0.192 0.0272 0.1864 -0.7467 11976TIP3 H192502 8.328 7.130 0.150 0.2367 -0.8646 -0.0062 11976TIP3 H292503 8.381 7.172 0.285 -0.0912 1.8922 -0.6736 11977TIP3 OH292504 9.428 9.953 12.744 0.5095 -1.1048 -0.1046 11977TIP3 H192505 9.397 9.866 12.771 1.2165 -2.1466 -2.4600 11977TIP3 H292506 9.508 9.936 12.695 1.1429 0.9789 0.1223 11978TIP3 OH292507 8.427 3.976 11.193 0.3122 -0.5591 -0.0454 11978TIP3 H192508 8.485 3.905 11.221 -1.3103 -1.7138 0.4843 11978TIP3 H292509 8.487 4.048 11.171 2.0584 -2.3523 -1.4909 11979TIP3 OH292510 3.307 6.546 2.636 -0.0562 0.4190 -0.1267 11979TIP3 H192511 3.393 6.588 2.645 0.0621 0.2685 -0.5513 11979TIP3 H292512 3.248 6.604 2.684 0.0067 1.3975 -1.1851 11980TIP3 OH292513 4.855 7.551 3.057 -0.2978 -0.0567 0.0240 11980TIP3 H192514 4.771 7.540 3.101 0.1908 -1.4141 0.6965 11980TIP3 H292515 4.883 7.640 3.079 -1.1302 0.0874 0.5277 11981TIP3 OH292516 8.084 4.507 10.675 -0.0681 0.5237 0.2172 11981TIP3 H192517 8.071 4.415 10.652 1.5197 0.2993 0.0882 11981TIP3 H292518 8.118 4.547 10.595 -0.7053 1.2186 0.2882 11982TIP3 OH292519 7.200 4.162 9.423 -0.2823 0.2393 0.3010 11982TIP3 H192520 7.244 4.102 9.483 -0.9183 1.6674 2.2854 11982TIP3 H292521 7.119 4.185 9.468 -0.6332 1.6249 -0.9767 11983TIP3 OH292522 1.801 6.860 1.636 0.4777 -0.6361 0.2760 11983TIP3 H192523 1.881 6.870 1.586 0.6373 -1.2857 0.3903 11983TIP3 H292524 1.730 6.870 1.572 0.6810 -1.6697 -0.1310 11984TIP3 OH292525 7.360 9.470 10.419 0.0372 -0.0933 0.3080 11984TIP3 H192526 7.452 9.446 10.411 0.4905 1.4692 0.4968 11984TIP3 H292527 7.312 9.389 10.404 1.4061 -0.7156 -0.8774 11985TIP3 OH292528 5.938 10.939 1.946 0.5067 -0.0190 0.6406 11985TIP3 H192529 6.033 10.948 1.953 0.7567 -0.5757 -1.2963 11985TIP3 H292530 5.906 11.029 1.942 1.1559 0.1896 -0.3841 11986TIP3 OH292531 5.143 4.055 0.250 0.0267 -0.0521 -0.3384 11986TIP3 H192532 5.095 4.129 0.287 -1.2390 -1.8552 1.9345 11986TIP3 H292533 5.223 4.050 0.301 0.8344 0.6086 -1.5056 11987TIP3 OH292534 9.103 3.787 11.681 0.2950 -0.0334 -0.3712 11987TIP3 H192535 9.138 3.809 11.595 1.3612 1.2947 0.3386 11987TIP3 H292536 9.121 3.865 11.734 0.1819 -1.0223 1.1918 11988TIP3 OH292537 6.608 8.867 11.459 -0.1049 -0.0148 -0.0120 11988TIP3 H192538 6.562 8.790 11.494 0.6815 -0.4630 0.0611 11988TIP3 H292539 6.670 8.891 11.528 1.2399 -0.7128 -0.9349 11989TIP3 OH292540 4.847 6.857 10.800 0.4849 0.1679 -0.2547 11989TIP3 H192541 4.930 6.862 10.752 -0.2175 1.0110 -1.4454 11989TIP3 H292542 4.816 6.767 10.784 1.9731 -0.7486 1.6769 11990TIP3 OH292543 4.321 3.265 1.256 0.2996 -0.4702 0.2087 11990TIP3 H192544 4.318 3.190 1.316 2.0465 -0.1068 0.8130 11990TIP3 H292545 4.409 3.301 1.267 0.3480 0.1904 -1.9052 11991TIP3 OH292546 6.290 1.042 11.493 -0.0861 -0.0765 0.0417 11991TIP3 H192547 6.313 1.130 11.523 -0.9988 -1.1644 4.7040 11991TIP3 H292548 6.198 1.049 11.467 -0.8579 0.0755 2.5198 11992TIP3 OH292549 1.204 3.513 10.723 0.0028 0.1693 0.1635 11992TIP3 H192550 1.298 3.491 10.726 0.3771 1.6353 0.0147 11992TIP3 H292551 1.192 3.574 10.796 -1.1938 -1.1910 1.1569 11993TIP3 OH292552 5.117 11.317 0.284 -0.3501 -0.5788 -0.6675 11993TIP3 H192553 5.075 11.342 0.202 -0.6508 -0.0269 -0.3469 11993TIP3 H292554 5.189 11.380 0.294 -1.3687 0.4543 0.3582 11994TIP3 OH292555 2.757 9.244 8.346 -1.0416 -0.0089 0.4565 11994TIP3 H192556 2.786 9.251 8.437 -0.1043 0.2683 0.1568 11994TIP3 H292557 2.834 9.212 8.299 -1.1496 0.9431 -0.4153 11995TIP3 OH292558 3.547 9.771 0.221 0.0642 0.1593 0.2015 11995TIP3 H192559 3.614 9.727 0.169 1.5988 1.5890 0.8784 11995TIP3 H292560 3.487 9.702 0.247 3.4765 -2.0721 3.0548 11996TIP3 OH292561 8.354 4.324 11.359 0.6990 -0.0997 -0.0261 11996TIP3 H192562 8.357 4.364 11.272 0.2423 1.6503 0.7298 11996TIP3 H292563 8.283 4.261 11.354 0.5202 0.1613 -0.8559 11997TIP3 OH292564 0.963 1.120 1.346 0.4205 -0.5917 0.1275 11997TIP3 H192565 0.940 1.070 1.268 0.0178 0.4679 -0.4582 11997TIP3 H292566 1.059 1.124 1.345 0.5126 -2.1114 0.6986 11998TIP3 OH292567 5.203 3.944 3.051 -0.2235 -0.0457 -0.2872 11998TIP3 H192568 5.130 3.977 3.102 -1.5060 -0.8102 -1.5366 11998TIP3 H292569 5.281 3.983 3.090 -1.3315 1.0826 0.8437 11999TIP3 OH292570 1.577 3.677 13.056 0.4296 0.5544 0.4128 11999TIP3 H192571 1.571 3.713 12.968 0.3656 2.1657 1.0438 11999TIP3 H292572 1.485 3.671 13.085 0.5158 2.0292 1.1049 12000TIP3 OH292573 6.860 3.307 1.580 -0.2779 0.0794 0.6338 12000TIP3 H192574 6.928 3.373 1.595 1.4526 -1.6844 1.1187 12000TIP3 H292575 6.781 3.357 1.562 0.8436 2.2593 1.3807 12001TIP3 OH292576 7.001 3.576 12.202 -0.3524 0.6143 0.4362 12001TIP3 H192577 7.060 3.544 12.134 0.5615 1.4782 0.7982 12001TIP3 H292578 6.937 3.506 12.214 -1.0272 0.7508 -1.8942 12002TIP3 OH292579 9.907 4.285 2.771 0.5536 -0.6135 0.1720 12002TIP3 H192580 9.914 4.374 2.736 -2.2900 -0.1570 0.5676 12002TIP3 H292581 9.902 4.229 2.694 0.1427 -0.2006 -0.1075 12003TIP3 OH292582 5.347 7.188 2.497 -0.3830 0.2113 -0.1274 12003TIP3 H192583 5.279 7.157 2.557 -1.8827 1.4497 -1.1009 12003TIP3 H292584 5.364 7.114 2.439 -0.1545 -0.4327 0.7379 12004TIP3 OH292585 5.036 8.940 10.604 -0.3930 -0.1179 0.6506 12004TIP3 H192586 4.995 8.854 10.617 -0.6987 -0.2673 -1.1456 12004TIP3 H292587 4.964 9.002 10.607 -0.6416 -0.2584 -1.2039 12005TIP3 OH292588 11.169 6.149 13.021 0.9745 -0.1884 -0.4853 12005TIP3 H192589 11.116 6.186 12.951 -0.0486 -1.0929 -0.2218 12005TIP3 H292590 11.108 6.138 13.094 1.1653 -2.4343 -0.5747 12006TIP3 OH292591 4.765 2.016 10.625 1.0164 0.0890 -0.2152 12006TIP3 H192592 4.809 2.090 10.583 3.4075 -2.0799 -1.8192 12006TIP3 H292593 4.777 1.943 10.564 -0.2255 -1.9289 1.7934 12007TIP3 OH292594 4.963 8.196 10.463 0.2950 0.1357 0.0015 12007TIP3 H192595 4.905 8.221 10.391 0.3740 -0.4030 -0.2584 12007TIP3 H292596 5.050 8.220 10.433 0.1604 1.5457 0.6608 12008TIP3 OH292597 6.359 8.538 9.700 -0.4942 -0.6451 0.0018 12008TIP3 H192598 6.284 8.568 9.751 -0.0167 1.3990 -0.4016 12008TIP3 H292599 6.357 8.443 9.707 -0.7065 -0.5180 3.5004 12009TIP3 OH292600 2.490 9.106 9.847 0.1718 0.2366 -0.5918 12009TIP3 H192601 2.415 9.141 9.895 0.5758 1.1157 -0.5690 12009TIP3 H292602 2.517 9.029 9.896 1.0505 1.5277 1.0912 12010TIP3 OH292603 7.873 2.010 2.121 -0.4465 -0.6657 0.7177 12010TIP3 H192604 7.894 2.082 2.180 -1.9985 -0.7626 1.4338 12010TIP3 H292605 7.783 2.027 2.093 0.1202 -0.8365 -1.3319 12011TIP3 OH292606 3.212 2.696 13.446 -0.0506 0.1881 -0.1697 12011TIP3 H192607 3.249 2.629 13.388 -0.3954 0.5018 -0.7658 12011TIP3 H292608 3.245 2.674 13.533 1.9116 0.7170 -0.7351 12012TIP3 OH292609 11.346 5.560 9.112 0.2631 0.1534 0.5271 12012TIP3 H192610 11.401 5.505 9.169 -0.1885 1.0560 1.8818 12012TIP3 H292611 11.270 5.582 9.166 -0.5242 0.4842 -0.6755 12013TIP3 OH292612 6.916 1.950 13.016 -0.7234 -0.2784 0.7514 12013TIP3 H192613 6.900 1.856 13.025 2.1389 -0.8789 0.3957 12013TIP3 H292614 6.851 1.979 12.952 -2.5408 -1.6826 1.8620 12014TIP3 OH292615 0.329 2.113 11.768 -0.0709 0.1974 -0.5956 12014TIP3 H192616 0.363 2.069 11.846 0.4796 1.0460 -0.3404 12014TIP3 H292617 0.246 2.069 11.750 -0.4250 0.2739 0.7220 12015TIP3 OH292618 11.413 6.143 3.604 -0.1553 -0.1878 0.4848 12015TIP3 H192619 11.437 6.221 3.555 -1.3099 -0.3299 -0.3607 12015TIP3 H292620 11.349 6.099 3.549 -0.2860 -1.2048 1.4060 12016TIP3 OH292621 8.587 8.898 12.282 -0.0417 -0.1060 0.3613 12016TIP3 H192622 8.630 8.840 12.220 -0.8528 -0.3184 -0.0141 12016TIP3 H292623 8.494 8.890 12.262 -0.1528 1.5015 0.1467 12017TIP3 OH292624 0.142 11.150 12.873 0.1159 0.0174 -0.3601 12017TIP3 H192625 0.056 11.124 12.906 0.1796 2.4450 2.0215 12017TIP3 H292626 0.174 11.215 12.936 2.2506 1.7066 -2.9559 12018TIP3 OH292627 5.523 8.510 10.545 -0.2114 0.0202 -0.2245 12018TIP3 H192628 5.595 8.449 10.557 -0.3594 0.2378 2.2296 12018TIP3 H292629 5.550 8.565 10.472 1.3025 -1.0121 -0.4808 12019TIP3 OH292630 5.806 6.302 1.736 0.3263 0.0266 0.4701 12019TIP3 H192631 5.730 6.354 1.760 -1.0450 -2.0277 0.8631 12019TIP3 H292632 5.784 6.266 1.650 0.6004 -1.0129 0.8228 12020TIP3 OH292633 6.175 6.530 3.440 0.2901 -0.3795 0.4608 12020TIP3 H192634 6.242 6.536 3.508 -1.1143 -0.2285 1.9047 12020TIP3 H292635 6.187 6.444 3.400 -0.3296 -1.4964 2.5630 12021TIP3 OH292636 11.307 5.091 1.555 -0.4424 0.4263 0.5235 12021TIP3 H192637 11.398 5.103 1.581 -0.0658 -0.3375 -0.3735 12021TIP3 H292638 11.272 5.179 1.547 0.9232 0.8579 -1.4518 12022TIP3 OH292639 7.989 2.864 8.468 0.2060 0.4443 0.0729 12022TIP3 H192640 8.050 2.806 8.514 -0.6217 0.2718 0.9920 12022TIP3 H292641 7.974 2.821 8.384 1.0576 0.3049 -0.0164 12023TIP3 OH292642 8.396 1.493 12.654 -0.3768 -0.2455 0.2616 12023TIP3 H192643 8.485 1.522 12.670 -0.5842 -0.3625 1.7668 12023TIP3 H292644 8.356 1.564 12.605 0.0151 0.6765 1.2365 12024TIP3 OH292645 1.147 10.470 13.078 0.1175 -0.5179 -0.4613 12024TIP3 H192646 1.096 10.551 13.078 -0.1663 -0.6357 -2.3583 12024TIP3 H292647 1.105 10.414 13.143 -0.3234 0.4612 0.1169 12025TIP3 OH292648 5.260 1.171 11.920 0.5191 0.0443 0.0339 12025TIP3 H192649 5.238 1.158 11.828 0.1258 2.0909 -0.2067 12025TIP3 H292650 5.347 1.132 11.930 -0.5415 -2.6231 -0.5072 12026TIP3 OH292651 2.391 1.155 0.916 -0.1564 0.3344 0.1595 12026TIP3 H192652 2.380 1.149 1.011 2.3003 -0.7686 0.4505 12026TIP3 H292653 2.465 1.215 0.904 0.4747 -0.6381 -0.9742 12027TIP3 OH292654 9.416 2.428 0.724 0.3313 0.2142 0.0357 12027TIP3 H192655 9.481 2.493 0.749 -1.1001 1.0515 1.7868 12027TIP3 H292656 9.334 2.477 0.720 -0.7667 -1.4400 1.2682 12028TIP3 OH292657 1.105 7.715 2.876 -0.7614 -0.4292 -0.1777 12028TIP3 H192658 1.056 7.749 2.951 -0.3433 0.6646 -0.3862 12028TIP3 H292659 1.154 7.641 2.911 -1.0409 -0.3114 0.4857 12029TIP3 OH292660 8.488 1.609 0.737 -0.3921 -0.9541 -0.2111 12029TIP3 H192661 8.482 1.638 0.828 -2.0814 -1.4266 -0.1436 12029TIP3 H292662 8.435 1.672 0.688 -2.4230 -2.6469 -0.3339 12030TIP3 OH292663 6.227 3.173 13.540 -0.5937 0.4031 -0.2346 12030TIP3 H192664 6.182 3.089 13.526 -0.0425 0.0536 0.0532 12030TIP3 H292665 6.319 3.154 13.523 -0.4278 0.8890 0.0984 12031TIP3 OH292666 7.191 0.587 12.843 -0.7220 -0.1609 0.3703 12031TIP3 H192667 7.248 0.517 12.811 0.1351 0.5424 0.3223 12031TIP3 H292668 7.102 0.553 12.831 -0.3252 -1.2235 0.3222 12032TIP3 OH292669 9.365 2.241 9.988 0.1840 -0.2364 0.3550 12032TIP3 H192670 9.412 2.262 10.069 -0.0378 -1.1809 0.7374 12032TIP3 H292671 9.420 2.177 9.944 0.2559 0.2027 -0.2030 12033TIP3 OH292672 7.472 2.596 1.747 0.1889 0.0161 -0.3312 12033TIP3 H192673 7.426 2.637 1.674 0.6112 0.4193 -0.3735 12033TIP3 H292674 7.429 2.511 1.757 0.7679 -0.4757 -1.7008 12034TIP3 OH292675 3.350 2.922 10.227 -0.8810 0.4147 -0.0782 12034TIP3 H192676 3.366 2.828 10.236 0.3751 0.7403 1.3903 12034TIP3 H292677 3.321 2.950 10.313 -0.0545 1.5887 -0.1612 12035TIP3 OH292678 6.963 1.983 10.098 0.4836 -0.4135 0.2648 12035TIP3 H192679 7.005 1.954 10.018 -0.8590 -1.0310 -0.2444 12035TIP3 H292680 6.934 2.073 10.079 0.7330 -0.3284 0.2879 12036TIP3 OH292681 7.272 0.590 10.955 -1.1271 0.4242 0.2460 12036TIP3 H192682 7.260 0.496 10.962 -2.3820 0.5898 0.4153 12036TIP3 H292683 7.241 0.611 10.867 -0.7742 0.6707 0.1793 12037TIP3 OH292684 8.185 6.834 2.348 -0.5499 -0.5451 -0.4465 12037TIP3 H192685 8.195 6.781 2.269 -2.7588 1.0380 -1.9039 12037TIP3 H292686 8.171 6.923 2.315 -2.9430 -0.0554 1.6393 12038TIP3 OH292687 7.100 0.144 10.062 0.2134 0.1162 -0.3545 12038TIP3 H192688 7.129 0.219 10.112 1.0559 -0.0112 -0.6368 12038TIP3 H292689 7.014 0.169 10.028 -0.0062 0.5084 0.4691 12039TIP3 OH292690 3.888 5.170 1.660 0.6715 -0.1524 -0.3328 12039TIP3 H192691 3.920 5.098 1.714 -0.4402 0.3913 1.1223 12039TIP3 H292692 3.932 5.247 1.695 0.4624 0.1277 -0.6819 12040TIP3 OH292693 4.174 3.993 0.799 -0.5779 -0.0692 -0.1403 12040TIP3 H192694 4.108 4.032 0.856 -0.8639 -1.4143 0.4801 12040TIP3 H292695 4.128 3.976 0.717 -0.1486 1.9306 -0.8527 12041TIP3 OH292696 11.076 6.766 12.092 0.2595 0.0430 -0.9607 12041TIP3 H192697 11.002 6.756 12.031 0.1105 -0.1217 -0.7565 12041TIP3 H292698 11.079 6.683 12.139 0.7209 -0.0333 -1.1256 12042TIP3 OH292699 6.023 3.023 9.035 -0.1070 -0.3253 0.4914 12042TIP3 H192700 6.044 3.013 8.942 -2.4113 -3.8547 0.1615 12042TIP3 H292701 5.997 3.114 9.044 3.0496 0.9617 -1.5697 12043TIP3 OH292702 7.878 9.845 1.168 -0.1781 -0.0825 0.1542 12043TIP3 H192703 7.785 9.851 1.149 -0.1969 -0.7001 0.0370 12043TIP3 H292704 7.901 9.754 1.149 0.5561 0.1854 -0.2910 12044TIP3 OH292705 8.741 5.568 0.065 0.3678 -0.4611 -0.3973 12044TIP3 H192706 8.701 5.581 -0.021 0.7493 1.8269 -0.2931 12044TIP3 H292707 8.806 5.499 0.051 -0.0212 -0.5677 -1.7930 12045TIP3 OH292708 2.704 10.167 0.386 0.0965 0.6596 0.2834 12045TIP3 H192709 2.748 10.116 0.319 -0.7643 0.7657 -0.3874 12045TIP3 H292710 2.619 10.190 0.347 0.9455 3.7826 -0.0354 12046TIP3 OH292711 0.246 7.458 12.638 0.6872 -0.2521 0.1179 12046TIP3 H192712 0.290 7.481 12.720 1.8050 0.8358 -0.7508 12046TIP3 H292713 0.179 7.525 12.628 0.6709 -0.2777 0.0594 12047TIP3 OH292714 4.115 5.549 12.864 -0.3584 -0.2202 0.5676 12047TIP3 H192715 4.061 5.491 12.811 0.8369 -0.2143 -0.6972 12047TIP3 H292716 4.079 5.636 12.850 -0.8536 -0.3840 0.8095 12048TIP3 OH292717 2.358 10.641 1.302 0.0355 0.0570 0.1638 12048TIP3 H192718 2.348 10.619 1.209 -1.2031 0.5895 0.1459 12048TIP3 H292719 2.402 10.726 1.301 1.2995 -0.5747 0.1244 12049TIP3 OH292720 1.036 4.178 10.286 -0.0587 -0.1182 -0.0336 12049TIP3 H192721 1.074 4.163 10.373 0.3348 0.7196 -0.0494 12049TIP3 H292722 1.107 4.157 10.225 0.4873 1.6108 -0.0563 12050TIP3 OH292723 4.628 4.631 11.479 0.1626 -0.6181 0.0708 12050TIP3 H192724 4.549 4.598 11.436 -1.8266 0.0493 2.9561 12050TIP3 H292725 4.678 4.552 11.501 0.5260 -1.0366 -2.0184 12051TIP3 OH292726 5.705 1.584 9.031 -0.0506 0.3107 -0.2148 12051TIP3 H192727 5.722 1.673 9.000 0.7045 0.0384 -0.6131 12051TIP3 H292728 5.623 1.559 8.990 -0.0663 0.6761 -0.4126 12052TIP3 OH292729 11.500 4.280 9.944 0.2182 0.1787 -0.1482 12052TIP3 H192730 11.578 4.236 9.912 0.6602 1.3157 -0.6928 12052TIP3 H292731 11.496 4.258 10.037 -0.6459 -2.5242 -0.7532 12053TIP3 OH292732 5.565 9.834 12.074 0.0018 0.3677 -0.5748 12053TIP3 H192733 5.602 9.901 12.132 0.2103 1.3335 -1.7818 12053TIP3 H292734 5.490 9.799 12.123 0.9603 0.1806 0.8321 12054TIP3 OH292735 9.683 4.892 7.889 0.5795 -0.2278 -0.8040 12054TIP3 H192736 9.614 4.844 7.843 -1.3912 -0.2596 1.9610 12054TIP3 H292737 9.723 4.828 7.948 -2.2082 1.2304 3.0678 12055TIP3 OH292738 8.099 3.550 2.416 0.9368 0.1811 -0.5797 12055TIP3 H192739 8.099 3.635 2.371 0.5848 1.3122 1.4452 12055TIP3 H292740 8.031 3.559 2.483 0.7882 -1.7751 -0.4322 12056TIP3 OH292741 7.317 2.227 0.101 0.2715 0.0441 -0.1548 12056TIP3 H192742 7.315 2.192 0.012 1.3630 1.0198 -0.5786 12056TIP3 H292743 7.406 2.211 0.131 0.6445 1.9371 -0.1636 12057TIP3 OH292744 0.480 11.399 9.757 0.2487 0.6429 -0.4384 12057TIP3 H192745 0.405 11.400 9.697 1.4771 -0.6662 -2.1045 12057TIP3 H292746 0.487 11.489 9.789 -1.7944 0.8617 -0.5182 12058TIP3 OH292747 6.449 3.386 9.605 0.0717 -0.0488 0.5907 12058TIP3 H192748 6.521 3.411 9.548 1.2500 -2.8558 0.7075 12058TIP3 H292749 6.381 3.354 9.546 -0.2526 0.6220 0.5924 12059TIP3 OH292750 9.562 6.614 0.498 -0.1584 -0.0021 0.2135 12059TIP3 H192751 9.637 6.673 0.509 -0.5072 0.2740 1.2343 12059TIP3 H292752 9.487 6.667 0.525 -0.6880 -0.3752 -0.5023 12060TIP3 OH292753 9.875 7.184 8.867 0.1597 -0.4322 -0.5275 12060TIP3 H192754 9.847 7.106 8.916 -1.3978 -0.5982 -1.5922 12060TIP3 H292755 9.871 7.157 8.775 -0.4625 0.9014 -0.9159 12061TIP3 OH292756 9.123 1.913 13.264 0.0068 0.0250 -0.3086 12061TIP3 H192757 9.064 1.988 13.269 1.3134 1.2678 -2.2739 12061TIP3 H292758 9.064 1.838 13.253 -1.2872 1.2438 -2.4030 12062TIP3 OH292759 9.661 5.236 0.243 0.3632 -0.3354 -0.8198 12062TIP3 H192760 9.753 5.210 0.252 0.6395 0.6290 -0.6707 12062TIP3 H292761 9.661 5.330 0.262 -0.5263 -0.1436 -1.6862 12063TIP3 OH292762 10.214 11.160 1.237 -0.4341 -0.8092 -0.0758 12063TIP3 H192763 10.241 11.190 1.150 -1.8718 1.2848 0.1381 12063TIP3 H292764 10.295 11.157 1.288 0.0077 1.2011 -0.5888 12064TIP3 OH292765 9.364 6.289 8.946 0.1777 -0.2081 -0.2213 12064TIP3 H192766 9.356 6.286 9.042 1.5930 -0.2387 -0.0754 12064TIP3 H292767 9.311 6.217 8.915 0.3280 -0.6897 0.6018 12065TIP3 OH292768 1.524 3.845 1.959 0.3243 0.0810 -0.5589 12065TIP3 H192769 1.464 3.848 1.885 0.2142 1.1781 -0.4481 12065TIP3 H292770 1.468 3.848 2.036 0.4946 0.9677 -0.4555 12066TIP3 OH292771 1.523 2.654 0.489 -0.5811 0.3826 -0.2941 12066TIP3 H192772 1.579 2.717 0.535 0.6441 1.1416 -2.6410 12066TIP3 H292773 1.444 2.703 0.467 -1.4189 -0.1439 1.3807 12067TIP3 OH292774 5.091 0.700 10.565 0.0467 0.5324 -0.2447 12067TIP3 H192775 5.051 0.738 10.643 -0.7255 1.3398 -0.9981 12067TIP3 H292776 5.017 0.686 10.505 0.6990 0.6273 -1.0930 12068TIP3 OH292777 6.872 6.950 10.255 0.2573 0.0208 -0.2288 12068TIP3 H192778 6.936 6.990 10.315 0.2283 0.3150 -0.3883 12068TIP3 H292779 6.823 6.889 10.310 1.2136 -0.8187 -0.2816 12069TIP3 OH292780 5.145 4.707 1.902 -0.2891 -0.0279 -0.1642 12069TIP3 H192781 5.110 4.758 1.976 -0.7220 -3.0365 1.8918 12069TIP3 H292782 5.234 4.684 1.930 0.4385 0.7400 -1.7221 12070TIP3 OH292783 3.342 8.568 11.339 0.1729 -0.0365 0.2578 12070TIP3 H192784 3.434 8.547 11.357 -0.1300 -1.1417 0.6204 12070TIP3 H292785 3.338 8.579 11.244 0.4987 -0.9788 0.1230 12071TIP3 OH292786 5.933 6.498 9.836 -0.4284 0.8046 -0.3058 12071TIP3 H192787 5.886 6.562 9.889 1.6855 1.9125 0.3354 12071TIP3 H292788 5.919 6.526 9.745 -3.2459 -0.5289 -0.3704 12072TIP3 OH292789 6.326 11.272 13.290 0.3144 -0.1795 -0.2432 12072TIP3 H192790 6.336 11.365 13.271 3.4175 0.1801 2.3366 12072TIP3 H292791 6.276 11.270 13.372 1.5037 -0.6335 0.4975 12073TIP3 OH292792 0.664 2.964 11.243 0.1945 0.5628 -0.2830 12073TIP3 H192793 0.654 2.891 11.182 1.4566 -1.8286 2.1676 12073TIP3 H292794 0.581 3.011 11.238 -1.4968 -2.2281 -0.5648 12074TIP3 OH292795 7.910 0.431 9.874 -0.0642 -0.1564 0.0950 12074TIP3 H192796 7.997 0.449 9.838 -0.9525 0.2412 -2.0499 12074TIP3 H292797 7.871 0.517 9.887 -0.6192 -0.3456 -0.2818 12075TIP3 OH292798 7.606 3.114 9.704 0.0090 -0.4547 -0.1848 12075TIP3 H192799 7.513 3.112 9.680 -0.2590 -0.1991 0.7879 12075TIP3 H292800 7.648 3.052 9.645 -0.7903 -0.5915 -0.6154 12076TIP3 OH292801 4.595 8.784 8.659 -0.8097 0.4352 -0.3489 12076TIP3 H192802 4.681 8.803 8.697 -1.5389 1.2119 1.0284 12076TIP3 H292803 4.611 8.719 8.592 1.0748 1.7233 -1.2220 12077TIP3 OH292804 0.237 4.121 1.290 -0.3580 -0.3809 0.2423 12077TIP3 H192805 0.172 4.152 1.227 -0.9014 -1.6965 0.1381 12077TIP3 H292806 0.292 4.061 1.241 -0.7951 -1.4337 0.9890 12078TIP3 OH292807 3.123 1.008 10.648 -0.5029 0.4323 0.0310 12078TIP3 H192808 3.162 0.921 10.653 -1.1715 0.1309 0.1028 12078TIP3 H292809 3.188 1.061 10.602 -0.4505 -0.3102 -0.7767 12079TIP3 OH292810 10.549 1.355 3.706 -0.0702 0.4671 -0.2646 12079TIP3 H192811 10.528 1.314 3.791 -1.6170 -0.2577 -0.9459 12079TIP3 H292812 10.626 1.408 3.723 0.2359 -0.4411 1.3699 12080TIP3 OH292813 0.123 6.559 0.619 0.4673 -0.4657 0.5447 12080TIP3 H192814 0.175 6.486 0.653 0.4315 -0.4129 0.7170 12080TIP3 H292815 0.052 6.518 0.571 0.7754 -0.5372 0.1493 12081TIP3 OH292816 4.738 3.202 10.132 0.2679 0.3400 0.8656 12081TIP3 H192817 4.705 3.261 10.199 1.9944 0.0095 2.0828 12081TIP3 H292818 4.720 3.114 10.166 -0.8538 0.1407 -0.1837 12082TIP3 OH292819 6.424 4.927 1.459 0.0744 0.2925 0.2157 12082TIP3 H192820 6.448 4.971 1.541 -0.3736 3.3282 -1.1641 12082TIP3 H292821 6.507 4.918 1.412 0.0384 0.6349 0.0809 12083TIP3 OH292822 7.747 3.305 9.850 0.0912 0.7010 0.0959 12083TIP3 H192823 7.791 3.342 9.773 -2.3787 0.6334 -1.4801 12083TIP3 H292824 7.727 3.215 9.825 3.2141 -0.9171 2.6717 12084TIP3 OH292825 9.737 3.783 11.442 0.3285 -0.2587 0.1421 12084TIP3 H192826 9.771 3.865 11.404 0.8029 -0.7261 -0.4664 12084TIP3 H292827 9.727 3.802 11.535 0.2652 0.5489 -0.0195 12085TIP3 OH292828 8.306 4.340 9.424 0.1439 0.3051 0.3097 12085TIP3 H192829 8.388 4.381 9.451 0.7045 -0.0751 -0.7297 12085TIP3 H292830 8.334 4.262 9.375 -0.8804 -1.2200 2.0276 12086TIP3 OH292831 0.972 3.254 3.187 -0.7738 0.5206 -0.5799 12086TIP3 H192832 0.934 3.191 3.126 2.7015 -1.0242 -1.4260 12086TIP3 H292833 0.960 3.339 3.145 -3.6762 0.2762 -0.4320 12087TIP3 OH292834 8.581 4.294 0.639 -0.2272 0.7460 -0.1759 12087TIP3 H192835 8.525 4.245 0.580 0.7303 -0.6466 0.0114 12087TIP3 H292836 8.618 4.364 0.585 -1.4950 1.1875 -0.4931 12088TIP3 OH292837 7.705 1.112 4.274 0.6294 0.7677 0.0151 12088TIP3 H192838 7.791 1.078 4.248 0.6283 0.7494 0.0357 12088TIP3 H292839 7.722 1.166 4.351 0.0892 -2.7304 2.8812 12089TIP3 OH292840 2.025 0.857 10.840 0.2634 -0.1523 0.0257 12089TIP3 H192841 1.946 0.809 10.866 -0.7595 1.4398 0.0120 12089TIP3 H292842 2.022 0.859 10.745 0.7771 -0.7851 -0.0123 12090TIP3 OH292843 6.313 6.978 1.180 0.3073 0.0244 0.2878 12090TIP3 H192844 6.245 6.971 1.114 -0.6678 3.8990 0.6641 12090TIP3 H292845 6.384 6.921 1.148 -0.7834 0.4382 -3.1908 12091TIP3 OH292846 4.627 10.343 12.224 -0.2005 0.1280 -0.4378 12091TIP3 H192847 4.654 10.378 12.140 0.8733 3.4483 1.1202 12091TIP3 H292848 4.557 10.402 12.253 0.0374 -0.3950 1.3269 12092TIP3 OH292849 5.848 10.693 3.262 0.1586 -0.4315 0.9577 12092TIP3 H192850 5.801 10.775 3.250 2.1764 1.0034 2.2381 12092TIP3 H292851 5.940 10.714 3.244 0.7149 -2.4392 1.1513 12093TIP3 OH292852 2.462 4.740 12.583 0.0126 -0.5745 -0.1362 12093TIP3 H192853 2.408 4.740 12.662 2.5450 -1.6170 1.7477 12093TIP3 H292854 2.515 4.819 12.590 -0.1101 -0.3975 -1.0979 12094TIP3 OH292855 5.763 2.571 10.653 -0.6644 -0.2943 0.2247 12094TIP3 H192856 5.730 2.565 10.743 -0.9899 -2.6246 0.0167 12094TIP3 H292857 5.685 2.590 10.601 -0.2771 2.3910 0.4926 12095TIP3 OH292858 9.131 7.490 3.592 -0.1218 0.5194 0.1097 12095TIP3 H192859 9.220 7.488 3.625 0.1143 -1.6009 -0.4948 12095TIP3 H292860 9.076 7.497 3.670 0.5353 0.0777 0.6162 12096TIP3 OH292861 7.467 1.899 10.004 0.1811 -0.4976 -0.2895 12096TIP3 H192862 7.457 1.961 9.932 0.8217 0.8111 0.6942 12096TIP3 H292863 7.378 1.886 10.037 0.3216 3.3181 2.1772 12097TIP3 OH292864 9.571 7.001 0.643 0.0433 0.1073 0.6191 12097TIP3 H192865 9.634 7.060 0.684 0.6282 -0.1913 0.1696 12097TIP3 H292866 9.561 7.035 0.554 -0.1469 -0.0649 0.5743 12098TIP3 OH292867 10.039 1.982 11.001 -0.7953 0.4687 -0.2489 12098TIP3 H192868 10.059 2.062 11.050 0.9185 0.3363 -0.6713 12098TIP3 H292869 10.043 2.009 10.909 1.2034 -0.3462 -0.4520 12099TIP3 OH292870 10.237 10.266 11.878 -0.0410 0.5257 -0.4841 12099TIP3 H192871 10.326 10.267 11.843 0.4354 3.0610 0.5665 12099TIP3 H292872 10.184 10.305 11.808 -0.7474 -2.4555 -1.7885 12100TIP3 OH292873 4.976 5.989 9.657 0.3956 -0.2538 0.1214 12100TIP3 H192874 4.982 5.899 9.690 0.5273 0.1978 1.3889 12100TIP3 H292875 4.882 6.007 9.654 0.3248 -0.7856 -1.1598 12101TIP3 OH292876 3.671 3.088 1.479 -0.1826 -0.1436 -0.1422 12101TIP3 H192877 3.621 3.131 1.409 -0.7872 -1.1891 -0.3649 12101TIP3 H292878 3.633 3.001 1.486 -0.8621 0.2782 2.2282 12102TIP3 OH292879 2.525 1.230 0.123 -0.5435 0.3834 0.6030 12102TIP3 H192880 2.593 1.297 0.131 0.4744 -0.4130 -0.7754 12102TIP3 H292881 2.479 1.231 0.207 1.0493 1.0829 1.5084 12103TIP3 OH292882 9.017 6.918 11.001 0.7131 0.0669 0.7912 12103TIP3 H192883 8.946 6.924 11.065 0.4659 -0.2049 0.5467 12103TIP3 H292884 9.064 7.001 11.009 -1.3050 1.4998 -1.0254 12104TIP3 OH292885 2.285 8.228 1.349 -0.5329 0.1603 -0.0886 12104TIP3 H192886 2.318 8.140 1.331 1.5055 0.9544 -0.4739 12104TIP3 H292887 2.305 8.243 1.442 -1.5970 -0.0447 0.1911 12105TIP3 OH292888 8.460 8.457 10.534 -0.1264 -0.3674 0.0828 12105TIP3 H192889 8.509 8.457 10.452 -0.8529 0.3769 -0.3627 12105TIP3 H292890 8.526 8.441 10.602 1.1024 2.5398 -0.2880 12106TIP3 OH292891 5.492 11.353 9.293 -0.1559 0.3247 0.0774 12106TIP3 H192892 5.516 11.297 9.219 0.6924 0.8649 -0.0773 12106TIP3 H292893 5.535 11.436 9.274 2.6331 -0.3707 2.5911 12107TIP3 OH292894 9.622 2.776 8.355 -0.1617 -0.0265 -0.1606 12107TIP3 H192895 9.601 2.820 8.437 -0.5253 2.5433 -1.5456 12107TIP3 H292896 9.714 2.751 8.365 -0.2763 -0.0027 1.1185 12108TIP3 OH292897 10.505 11.442 8.718 -0.5408 -1.1344 -0.7916 12108TIP3 H192898 10.540 11.470 8.634 -0.4332 -1.3909 -0.8318 12108TIP3 H292899 10.520 11.348 8.721 0.8946 -0.9100 0.1805 12109TIP3 OH292900 10.231 3.238 13.121 0.2351 -0.6895 0.0180 12109TIP3 H192901 10.272 3.160 13.160 -2.2768 -1.4733 1.3273 12109TIP3 H292902 10.255 3.234 13.028 -0.2430 -3.3469 -0.0649 12110TIP3 OH292903 1.167 5.998 10.707 -0.2864 -0.0124 0.0210 12110TIP3 H192904 1.085 5.968 10.670 -0.8409 -0.9007 1.8554 12110TIP3 H292905 1.203 5.922 10.753 0.5174 0.9174 0.9976 12111TIP3 OH292906 11.087 2.034 10.134 -0.0177 0.3591 -0.3737 12111TIP3 H192907 11.038 1.974 10.077 2.7039 -1.0734 -1.4112 12111TIP3 H292908 11.120 1.977 10.204 0.8006 1.1008 -0.1517 12112TIP3 OH292909 3.600 0.458 3.862 0.2070 0.2055 -0.0461 12112TIP3 H192910 3.590 0.535 3.806 -0.2313 0.9939 1.0597 12112TIP3 H292911 3.679 0.477 3.914 0.2825 -0.2374 0.0046 12113TIP3 OH292912 7.560 6.927 10.385 -0.2406 -0.3390 -0.1888 12113TIP3 H192913 7.578 6.978 10.464 1.5595 -2.2392 0.7067 12113TIP3 H292914 7.601 6.842 10.401 -2.1001 -1.6922 -2.1138 12114TIP3 OH292915 6.089 5.406 0.490 -0.4119 -0.1109 -0.2494 12114TIP3 H192916 6.174 5.439 0.519 -1.3375 1.1437 1.2189 12114TIP3 H292917 6.032 5.483 0.488 -1.5560 -0.9412 -1.0540 12115TIP3 OH292918 4.980 7.733 9.833 -0.5097 0.0112 -0.8871 12115TIP3 H192919 4.965 7.717 9.740 -1.4860 1.1564 -0.9574 12115TIP3 H292920 4.896 7.717 9.874 0.1046 -1.2657 -0.0490 12116TIP3 OH292921 11.562 3.961 1.256 0.3433 0.0273 -0.2486 12116TIP3 H192922 11.578 3.986 1.348 -1.3021 -0.9472 0.3384 12116TIP3 H292923 11.627 3.893 1.239 2.3737 1.9324 -0.6825 12117TIP3 OH292924 11.042 0.253 9.301 0.1826 0.2726 -0.8954 12117TIP3 H192925 11.129 0.281 9.328 0.4433 -1.4493 0.1256 12117TIP3 H292926 11.055 0.212 9.216 0.4710 -0.5203 -0.4723 12118TIP3 OH292927 9.126 4.512 9.858 0.3346 -0.0638 -0.0748 12118TIP3 H192928 9.168 4.553 9.934 -1.6507 0.4653 0.8076 12118TIP3 H292929 9.086 4.585 9.811 1.1848 -0.4418 -1.4361 12119TIP3 OH292930 0.236 7.562 12.090 -0.3136 0.1180 0.1715 12119TIP3 H192931 0.170 7.529 12.151 -0.0828 -0.1499 0.2793 12119TIP3 H292932 0.282 7.484 12.060 -0.5462 0.2301 -0.4918 12120TIP3 OH292933 6.578 3.522 12.393 -0.0605 -0.0011 -0.0411 12120TIP3 H192934 6.652 3.509 12.452 0.5634 0.8887 -0.6102 12120TIP3 H292935 6.544 3.608 12.416 -0.4533 -0.0856 -0.2947 12121TIP3 OH292936 7.218 7.121 11.523 0.0097 0.1047 -0.2883 12121TIP3 H192937 7.266 7.150 11.446 1.5281 0.1021 0.6011 12121TIP3 H292938 7.130 7.101 11.492 0.4198 0.6947 -1.8818 12122TIP3 OH292939 1.548 5.976 12.064 0.5856 -0.5232 0.0647 12122TIP3 H192940 1.487 6.025 12.009 -0.7928 0.5879 2.4131 12122TIP3 H292941 1.571 5.900 12.012 -1.8593 -0.3519 -1.4418 12123TIP3 OH292942 5.349 1.106 3.862 -0.5199 -0.6118 -0.1314 12123TIP3 H192943 5.444 1.111 3.869 -0.6604 -0.0310 2.3456 12123TIP3 H292944 5.328 1.016 3.889 -0.6839 -0.6199 -0.2891 12124TIP3 OH292945 4.623 0.957 2.849 0.4349 0.1937 -0.1261 12124TIP3 H192946 4.603 1.021 2.918 2.5152 0.4445 0.3283 12124TIP3 H292947 4.550 0.963 2.788 -0.6298 1.2034 1.1837 12125TIP3 OH292948 8.434 4.426 12.413 0.3019 0.0123 0.1637 12125TIP3 H192949 8.351 4.379 12.405 1.3577 -1.8107 -0.9574 12125TIP3 H292950 8.500 4.356 12.416 1.9163 1.4143 -0.8385 12126TIP3 OH292951 5.983 4.622 11.015 0.2324 -0.6161 -0.3604 12126TIP3 H192952 5.920 4.586 10.952 1.6123 -1.9699 -1.0352 12126TIP3 H292953 5.965 4.574 11.096 0.1059 -0.6758 -0.4222 12127TIP3 OH292954 9.328 6.212 10.286 0.6979 -0.4516 -0.9121 12127TIP3 H192955 9.304 6.303 10.270 -0.1315 -0.2369 1.1732 12127TIP3 H292956 9.293 6.164 10.210 -2.2553 0.5076 -0.3045 12128TIP3 OH292957 7.033 4.552 11.773 0.4479 0.9472 0.5250 12128TIP3 H192958 6.945 4.514 11.777 0.7003 0.3020 0.1234 12128TIP3 H292959 7.035 4.602 11.692 1.6352 -2.1886 -1.5922 12129TIP3 OH292960 2.221 8.916 13.086 0.0571 0.1883 -0.4467 12129TIP3 H192961 2.194 9.008 13.079 -0.5911 0.1489 1.0700 12129TIP3 H292962 2.138 8.868 13.093 0.3943 -0.2397 1.2390 12130TIP3 OH292963 7.146 10.926 2.487 -0.0393 0.3219 -0.4869 12130TIP3 H192964 7.199 10.952 2.412 0.4875 -0.3811 -0.3691 12130TIP3 H292965 7.191 10.963 2.562 0.3133 -0.2971 -0.3844 12131TIP3 OH292966 7.723 4.950 0.141 0.4421 0.0968 0.0224 12131TIP3 H192967 7.776 4.871 0.148 1.1367 0.5621 0.1382 12131TIP3 H292968 7.784 5.022 0.160 -0.6694 0.5436 2.2782 12132TIP3 OH292969 4.860 6.157 8.975 0.0352 -0.7084 -0.1407 12132TIP3 H192970 4.805 6.118 8.907 0.5010 0.0856 -0.9852 12132TIP3 H292971 4.925 6.208 8.927 -0.0129 0.3705 0.9120 12133TIP3 OH292972 5.246 4.828 2.542 0.1341 0.0971 0.3263 12133TIP3 H192973 5.327 4.778 2.546 -0.3108 -0.5802 1.1883 12133TIP3 H292974 5.206 4.818 2.629 -1.8020 -1.1894 -0.6393 12134TIP3 OH292975 5.928 0.791 12.884 0.6972 0.2060 -0.7292 12134TIP3 H192976 5.904 0.719 12.942 -0.5655 -0.2863 -1.8168 12134TIP3 H292977 5.856 0.854 12.893 2.0062 1.6040 0.5714 12135TIP3 OH292978 4.314 5.702 13.029 -0.6653 -0.9226 0.3700 12135TIP3 H192979 4.246 5.641 13.002 0.6203 -1.8840 -0.8346 12135TIP3 H292980 4.319 5.766 12.958 -0.4897 -0.7113 0.5702 12136TIP3 OH292981 1.627 11.028 3.313 -0.4315 -0.3325 -0.1612 12136TIP3 H192982 1.610 10.947 3.264 -0.6632 0.3454 -1.2334 12136TIP3 H292983 1.563 11.090 3.280 -0.2791 0.2930 0.6855 12137TIP3 OH292984 3.536 11.310 9.382 -0.0426 -0.0409 0.2949 12137TIP3 H192985 3.599 11.359 9.329 -1.1679 2.4643 1.1397 12137TIP3 H292986 3.477 11.376 9.417 -1.0483 -1.9189 2.3991 12138TIP3 OH292987 1.063 4.333 12.031 0.3898 -0.5094 -0.4268 12138TIP3 H192988 1.066 4.310 11.938 0.4519 1.4868 -0.9479 12138TIP3 H292989 1.114 4.414 12.038 -1.5515 0.6723 0.9416 12139TIP3 OH292990 8.030 6.252 2.667 0.1526 -0.5888 0.5026 12139TIP3 H192991 7.995 6.295 2.589 0.2160 0.1964 0.8914 12139TIP3 H292992 7.955 6.209 2.706 0.1931 -1.3073 -0.1892 12140TIP3 OH292993 9.209 3.734 3.554 0.8444 0.1637 0.3013 12140TIP3 H192994 9.178 3.824 3.565 -0.5196 -0.2657 0.1220 12140TIP3 H292995 9.131 3.680 3.567 1.0167 -0.8526 -2.2420 12141TIP3 OH292996 6.137 0.952 10.019 -0.4237 0.0517 -0.3782 12141TIP3 H192997 6.179 0.919 10.098 -1.4336 -1.0371 -0.2596 12141TIP3 H292998 6.109 0.873 9.973 -0.0426 0.6665 -1.7347 12142TIP3 OH292999 1.457 10.381 1.253 -1.0244 -0.4044 0.5189 12142TIP3 H193000 1.495 10.432 1.325 -0.5972 -0.6128 0.4464 12142TIP3 H293001 1.417 10.446 1.196 -0.9229 -0.1928 0.6890 12143TIP3 OH293002 0.278 1.753 2.611 -0.4328 0.3953 0.0147 12143TIP3 H193003 0.210 1.738 2.545 -1.2221 1.9266 0.4376 12143TIP3 H293004 0.321 1.833 2.583 0.1721 0.2781 0.6003 12144TIP3 OH293005 -0.001 1.348 4.452 0.4169 0.0749 0.6475 12144TIP3 H193006 0.020 1.391 4.536 -2.6298 2.7030 0.2379 12144TIP3 H293007 0.073 1.371 4.395 1.5922 -0.0968 2.0294 12145TIP3 OH293008 0.091 5.936 11.867 0.0191 -0.0488 0.3544 12145TIP3 H193009 0.136 5.971 11.944 0.6256 0.3178 -0.1607 12145TIP3 H293010 0.144 5.861 11.840 1.2387 1.2932 -1.1669 12146TIP3 OH293011 6.259 10.877 11.533 0.1958 0.1738 -0.1362 12146TIP3 H193012 6.192 10.867 11.466 0.8355 -0.4908 -0.6914 12146TIP3 H293013 6.213 10.862 11.616 -0.8559 2.1518 -0.2987 12147TIP3 OH293014 7.326 7.494 10.026 -0.0017 0.1561 0.0035 12147TIP3 H193015 7.392 7.532 10.084 1.1634 -0.6257 -0.7581 12147TIP3 H293016 7.301 7.412 10.069 -0.7014 0.5910 0.4357 12148TIP3 OH293017 0.818 3.031 10.399 -0.2660 0.1528 -0.1282 12148TIP3 H193018 0.725 3.044 10.383 -0.3567 1.1823 1.0817 12148TIP3 H293019 0.843 3.102 10.458 1.4231 0.2473 -0.8892 12149TIP3 OH293020 10.254 1.759 8.939 -0.3649 0.7150 -0.0379 12149TIP3 H193021 10.215 1.820 9.002 0.0939 0.6920 0.2675 12149TIP3 H293022 10.275 1.814 8.863 0.0913 0.9487 0.2559 12150TIP3 OH293023 10.035 1.264 11.424 -0.1654 -0.3578 -0.7788 12150TIP3 H193024 10.064 1.274 11.333 2.1864 -3.8039 -0.5604 12150TIP3 H293025 10.076 1.337 11.470 -0.6317 0.9101 -2.2878 12151TIP3 OH293026 6.840 10.040 13.384 0.3726 -0.3304 0.2854 12151TIP3 H193027 6.779 10.067 13.452 1.6205 -0.5373 1.5282 12151TIP3 H293028 6.800 10.071 13.302 -0.2287 1.6817 1.2678 12152TIP3 OH293029 5.900 4.895 10.148 -0.1620 -0.0983 -0.2347 12152TIP3 H193030 5.987 4.935 10.140 -0.6303 0.8998 -0.5505 12152TIP3 H293031 5.905 4.841 10.227 0.6085 0.3046 0.0018 12153TIP3 OH293032 10.273 4.284 11.488 0.0187 -0.0931 -0.2706 12153TIP3 H193033 10.241 4.306 11.575 2.2537 1.2494 0.3062 12153TIP3 H293034 10.200 4.306 11.429 -1.8450 -1.8388 1.2411 12154TIP3 OH293035 6.787 2.239 10.615 0.6510 0.6838 -0.1113 12154TIP3 H193036 6.855 2.209 10.554 0.1245 -0.0072 -0.3773 12154TIP3 H293037 6.705 2.210 10.574 0.2273 1.1629 0.3986 12155TIP3 OH293038 5.556 2.381 4.488 0.0431 0.0460 0.4123 12155TIP3 H193039 5.635 2.435 4.484 0.5527 -0.7201 -0.1224 12155TIP3 H293040 5.492 2.436 4.534 0.3332 1.3808 -0.6941 12156TIP3 OH293041 11.277 4.497 11.544 0.0458 0.0148 0.7206 12156TIP3 H193042 11.230 4.496 11.461 0.3092 0.5731 0.5579 12156TIP3 H293043 11.243 4.574 11.590 0.7393 0.3835 0.6321 12157TIP3 OH293044 11.465 7.958 9.242 0.2067 -0.1905 0.0638 12157TIP3 H193045 11.507 7.997 9.319 0.9851 0.3942 -0.6420 12157TIP3 H293046 11.536 7.948 9.179 -0.6447 0.4499 -1.0236 12158TIP3 OH293047 5.837 4.747 0.406 -0.3287 -0.1345 0.1030 12158TIP3 H193048 5.926 4.775 0.387 -0.4023 -0.9529 -1.6298 12158TIP3 H293049 5.814 4.792 0.487 0.9726 1.5738 -0.4294 12159TIP3 OH293050 3.112 7.059 10.152 -0.4919 1.3845 0.4429 12159TIP3 H193051 3.022 7.027 10.155 0.2362 -0.9918 -0.8278 12159TIP3 H293052 3.138 7.066 10.244 -0.8768 -1.4086 0.8507 12160TIP3 OH293053 7.617 3.491 9.504 0.7644 -0.4149 0.3419 12160TIP3 H193054 7.568 3.553 9.450 1.4869 0.4326 0.6199 12160TIP3 H293055 7.553 3.426 9.532 0.2845 -0.6126 -1.1473 12161TIP3 OH293056 11.179 10.217 11.198 0.4939 -0.0537 -0.6594 12161TIP3 H193057 11.151 10.132 11.164 -1.5109 -0.8946 2.6217 12161TIP3 H293058 11.105 10.275 11.180 0.2179 -0.0320 0.5020 12162TIP3 OH293059 5.067 4.390 8.948 -0.0547 -0.4701 0.1264 12162TIP3 H193060 4.974 4.378 8.965 0.0053 -1.2151 -0.0190 12162TIP3 H293061 5.088 4.475 8.988 -1.2540 0.7746 -1.7126 12163TIP3 OH293062 1.053 6.979 0.956 -0.4362 0.0587 -0.3202 12163TIP3 H193063 1.143 6.975 0.922 -0.5535 -2.5021 -0.5073 12163TIP3 H293064 1.062 7.022 1.041 0.8815 0.3668 -0.5946 12164TIP3 OH293065 0.621 3.519 13.274 0.9289 0.1224 0.4449 12164TIP3 H193066 0.706 3.516 13.318 0.2511 1.0298 1.8989 12164TIP3 H293067 0.642 3.524 13.181 2.4691 0.3645 0.7790 12165TIP3 OH293068 1.397 3.287 11.524 -0.1395 0.5814 -0.0855 12165TIP3 H193069 1.344 3.212 11.550 -1.0809 1.2669 0.0627 12165TIP3 H293070 1.482 3.272 11.564 0.3618 -1.4013 -1.7373 12166TIP3 OH293071 8.415 3.819 0.986 -0.0356 -0.0734 0.7254 12166TIP3 H193072 8.395 3.912 0.971 0.2735 -0.0601 0.3799 12166TIP3 H293073 8.412 3.780 0.899 2.1650 0.0764 0.5430 12167TIP3 OH293074 5.206 3.440 10.583 -0.3169 -0.2286 -0.2702 12167TIP3 H193075 5.187 3.533 10.572 -1.9183 -0.6677 -1.6916 12167TIP3 H293076 5.264 3.418 10.510 0.9038 -0.1818 0.6379 12168TIP3 OH293077 10.210 5.903 3.132 -0.1626 0.2354 -0.4451 12168TIP3 H193078 10.117 5.901 3.110 0.1383 -1.6454 -1.7883 12168TIP3 H293079 10.212 5.903 3.227 -1.5694 -1.5006 -0.3694 12169TIP3 OH293080 7.255 2.413 12.231 0.2570 -0.3646 0.1873 12169TIP3 H193081 7.205 2.459 12.164 -0.1464 0.7153 1.1808 12169TIP3 H293082 7.319 2.478 12.262 2.0086 -1.5868 -0.7580 12170TIP3 OH293083 7.758 4.645 10.132 -0.2214 0.0356 -0.0783 12170TIP3 H193084 7.830 4.590 10.100 -0.8992 -0.0875 -1.4193 12170TIP3 H293085 7.698 4.653 10.058 -0.9886 1.1692 0.6358 12171TIP3 OH293086 1.896 4.705 13.365 0.2384 -0.8946 0.7900 12171TIP3 H193087 1.867 4.766 13.297 -0.7259 2.0732 3.5768 12171TIP3 H293088 1.824 4.644 13.375 -0.3546 -0.2957 0.2714 12172TIP3 OH293089 3.756 6.757 11.267 0.4047 -0.0874 0.0526 12172TIP3 H193090 3.842 6.741 11.227 -0.0976 -1.4858 -0.5312 12172TIP3 H293091 3.769 6.835 11.321 2.4574 -1.1400 1.1894 12173TIP3 OH293092 0.112 3.319 9.993 -0.4704 -0.2798 -0.6392 12173TIP3 H193093 0.112 3.415 10.001 2.0780 -0.2167 -0.3268 12173TIP3 H293094 0.168 3.302 9.917 0.8671 -1.5275 0.5640 12174TIP3 OH293095 9.014 2.443 8.811 -0.0311 -0.0704 0.3273 12174TIP3 H193096 9.053 2.522 8.849 -0.1449 -0.6260 1.6726 12174TIP3 H293097 8.927 2.437 8.851 1.3119 -2.8673 3.3852 12175TIP3 OH293098 9.729 6.394 9.455 0.9390 -0.0513 0.4395 12175TIP3 H193099 9.812 6.357 9.486 0.2279 -1.8250 0.3785 12175TIP3 H293100 9.666 6.369 9.523 0.6357 2.3684 1.1305 12176TIP3 OH293101 9.222 4.839 8.637 0.0360 -0.0529 -0.1891 12176TIP3 H193102 9.211 4.745 8.624 0.1354 0.1981 -2.4659 12176TIP3 H293103 9.184 4.879 8.558 -0.6469 1.8739 1.0327 12177TIP3 OH293104 2.251 5.514 1.509 0.0593 0.3629 0.4476 12177TIP3 H193105 2.313 5.441 1.500 0.7941 0.9382 0.7685 12177TIP3 H293106 2.280 5.561 1.587 -1.0315 0.4211 0.8388 12178TIP3 OH293107 5.408 5.952 8.433 0.1542 0.0092 0.3323 12178TIP3 H193108 5.445 6.033 8.399 0.5019 1.1433 3.1282 12178TIP3 H293109 5.327 5.939 8.384 0.7261 1.3455 -1.0227 12179TIP3 OH293110 5.389 3.835 11.276 1.4404 -0.3928 -0.1352 12179TIP3 H193111 5.432 3.885 11.206 0.1654 1.0615 0.0583 12179TIP3 H293112 5.358 3.902 11.337 -2.2450 -1.1667 -0.9165 12180TIP3 OH293113 8.338 0.773 12.376 -0.0496 0.5058 0.6186 12180TIP3 H193114 8.363 0.858 12.340 1.7041 0.2540 1.1611 12180TIP3 H293115 8.247 0.785 12.405 -0.5416 1.5555 -1.1870 12181TIP3 OH293116 3.041 6.397 2.552 -0.2459 0.6729 0.4966 12181TIP3 H193117 2.999 6.447 2.482 0.1396 1.0332 0.5209 12181TIP3 H293118 3.041 6.456 2.627 0.7366 0.8690 0.3625 12182TIP3 OH293119 9.606 1.541 5.010 0.1322 0.3105 -0.3810 12182TIP3 H193120 9.568 1.473 5.065 1.3003 -0.7677 -0.8402 12182TIP3 H293121 9.698 1.516 5.002 0.8134 2.4167 0.1291 12183TIP3 OH293122 6.864 0.268 11.992 0.2990 -0.2362 1.3335 12183TIP3 H193123 6.798 0.234 12.053 -0.7207 -0.6092 0.0677 12183TIP3 H293124 6.814 0.323 11.932 1.1899 -0.2936 0.5257 12184TIP3 OH293125 0.227 11.316 2.185 0.1452 -0.0888 0.0622 12184TIP3 H193126 0.222 11.322 2.089 0.2040 0.7596 0.1108 12184TIP3 H293127 0.136 11.321 2.214 0.2902 3.0374 0.2272 12185TIP3 OH293128 4.745 2.948 8.919 0.5376 -0.5421 0.0859 12185TIP3 H193129 4.714 3.024 8.871 0.4738 -0.6204 0.0040 12185TIP3 H293130 4.838 2.966 8.935 0.8811 -1.0990 -1.1819 12186TIP3 OH293131 4.657 11.636 13.261 0.1010 -0.3904 0.8818 12186TIP3 H193132 4.625 11.588 13.337 -0.7253 -1.9183 -0.3635 12186TIP3 H293133 4.752 11.625 13.263 0.0018 -1.1899 1.1818 12187TIP3 OH293134 7.919 1.673 9.422 -0.2684 0.3466 -0.4742 12187TIP3 H193135 7.915 1.598 9.363 -0.9481 -1.4621 1.7167 12187TIP3 H293136 7.962 1.742 9.371 3.4306 -2.4741 -1.6174 12188TIP3 OH293137 5.027 1.554 13.155 -0.0344 0.2463 -0.6188 12188TIP3 H193138 5.120 1.566 13.173 -0.4815 0.6233 1.7389 12188TIP3 H293139 5.011 1.605 13.076 1.7717 0.0403 -1.1549 12189TIP3 OH293140 0.605 6.083 0.889 0.5502 0.2195 -0.1123 12189TIP3 H193141 0.579 6.032 0.965 -0.5012 -1.8734 -1.7772 12189TIP3 H293142 0.559 6.166 0.899 -1.8207 -1.0478 0.2114 12190TIP3 OH293143 10.598 4.395 12.926 0.0884 -0.3049 0.0275 12190TIP3 H193144 10.532 4.372 12.992 1.0543 -2.0566 0.4255 12190TIP3 H293145 10.601 4.320 12.867 0.5678 0.4583 -0.9557 12191TIP3 OH293146 11.356 8.783 1.342 -0.5893 -0.3158 -1.0187 12191TIP3 H193147 11.400 8.704 1.310 0.1569 0.2060 -1.3122 12191TIP3 H293148 11.354 8.772 1.437 0.2019 -0.3459 -0.9976 12192TIP3 OH293149 11.350 7.452 12.562 -0.3203 0.3024 -0.2573 12192TIP3 H193150 11.343 7.358 12.545 -1.4683 0.0383 1.3998 12192TIP3 H293151 11.416 7.460 12.631 -0.1414 0.7286 -0.4722 12193TIP3 OH293152 5.585 10.696 11.535 -0.6425 0.1224 -0.9545 12193TIP3 H193153 5.665 10.654 11.504 -0.3494 -0.5430 0.6106 12193TIP3 H293154 5.517 10.667 11.475 0.2018 0.3757 -2.0649 12194TIP3 OH293155 6.362 3.714 0.259 0.5862 0.5113 -0.1810 12194TIP3 H193156 6.440 3.658 0.258 1.0923 1.1974 -1.8417 12194TIP3 H293157 6.380 3.782 0.194 -0.7911 1.5441 0.4613 12195TIP3 OH293158 10.705 0.541 12.466 -0.0242 -0.3269 0.3777 12195TIP3 H193159 10.633 0.602 12.484 -2.3424 -2.8928 0.5700 12195TIP3 H293160 10.688 0.510 12.377 1.1934 -0.5828 0.2206 12196TIP3 OH293161 9.238 6.070 11.351 0.2768 -0.1337 0.1585 12196TIP3 H193162 9.152 6.107 11.331 0.7231 0.0581 -1.5255 12196TIP3 H293163 9.230 6.039 11.441 -0.5483 2.7965 1.2084 12197TIP3 OH293164 9.111 3.308 2.674 0.0012 -0.2772 -0.6644 12197TIP3 H193165 9.181 3.261 2.630 -0.7309 -1.0738 -0.9927 12197TIP3 H293166 9.036 3.249 2.672 -1.4245 1.4529 -2.4566 12198TIP3 OH293167 4.426 1.903 11.270 -0.1725 -0.4376 -0.0471 12198TIP3 H193168 4.441 1.997 11.276 -0.3175 -0.4549 0.7313 12198TIP3 H293169 4.406 1.887 11.177 -0.2120 0.3025 -0.1687 12199TIP3 OH293170 10.090 5.040 2.192 -0.1376 -0.2465 -0.7732 12199TIP3 H193171 10.007 4.998 2.169 0.2314 -1.3171 -0.2503 12199TIP3 H293172 10.148 5.021 2.118 -0.2633 0.2153 -0.9899 12200TIP3 OH293173 11.217 3.526 11.516 0.1542 -0.3347 -0.1759 12200TIP3 H193174 11.252 3.606 11.554 -0.4987 -0.3236 0.4236 12200TIP3 H293175 11.187 3.474 11.591 -0.9892 -0.3943 -0.6430 12201TIP3 OH293176 10.500 3.179 0.945 0.4126 0.6712 0.2169 12201TIP3 H193177 10.579 3.131 0.970 0.8418 -0.1134 -2.2892 12201TIP3 H293178 10.497 3.254 1.004 1.9390 -0.3192 1.6430 12202TIP3 OH293179 6.246 0.920 8.475 0.4475 0.5290 0.2259 12202TIP3 H193180 6.338 0.946 8.469 0.7289 -0.7207 -1.7466 12202TIP3 H293181 6.248 0.825 8.482 -0.7011 0.2456 -2.4053 12203TIP3 OH293182 1.617 8.434 8.852 0.2237 -0.3082 0.3149 12203TIP3 H193183 1.582 8.400 8.770 0.9098 -1.0583 0.3242 12203TIP3 H293184 1.616 8.360 8.911 -0.2196 0.2171 0.9816 12204TIP3 OH293185 7.339 7.106 10.374 0.3595 0.3412 0.5274 12204TIP3 H193186 7.379 7.185 10.411 0.0872 1.1763 -0.9054 12204TIP3 H293187 7.411 7.043 10.370 1.0363 1.1351 -0.0554 12205TIP3 OH293188 4.964 8.576 10.588 -0.3473 0.4079 0.0049 12205TIP3 H193189 4.978 8.582 10.683 -1.6529 -1.7642 0.4105 12205TIP3 H293190 5.051 8.563 10.551 0.0486 -0.0844 1.0661 12206TIP3 OH293191 1.590 0.111 0.597 -0.8121 -0.4140 0.5779 12206TIP3 H193192 1.590 0.164 0.517 1.9152 -1.0107 0.0803 12206TIP3 H293193 1.616 0.024 0.569 -2.1666 -1.2814 1.8302 12207TIP3 OH293194 7.670 3.023 2.696 0.3707 0.5956 -0.4418 12207TIP3 H193195 7.657 3.002 2.603 0.7359 0.2791 -0.4235 12207TIP3 H293196 7.605 3.092 2.714 0.1373 0.4937 -0.8696 12208TIP3 OH293197 1.517 8.545 0.327 0.1651 0.2644 0.1962 12208TIP3 H193198 1.488 8.637 0.328 1.3027 0.6616 -0.8048 12208TIP3 H293199 1.512 8.520 0.234 4.0816 0.7702 -0.3197 12209TIP3 OH293200 10.396 5.161 1.619 -0.0901 0.5068 0.2307 12209TIP3 H193201 10.462 5.227 1.598 -1.3454 1.1829 -1.8511 12209TIP3 H293202 10.378 5.174 1.712 4.7591 -1.6719 1.7786 12210TIP3 OH293203 2.253 6.783 13.364 0.4132 0.0480 -0.1477 12210TIP3 H193204 2.333 6.790 13.416 1.8390 -0.4316 -2.1305 12210TIP3 H293205 2.230 6.690 13.368 1.4437 -0.3032 -1.5681 12211TIP3 OH293206 7.662 7.278 9.311 -0.3355 0.2883 -0.7616 12211TIP3 H193207 7.739 7.283 9.367 -0.7482 2.3309 -0.3000 12211TIP3 H293208 7.664 7.360 9.261 -3.6369 1.7963 1.2738 12212TIP3 OH293209 5.219 8.135 9.939 -0.1189 0.0762 -0.2223 12212TIP3 H193210 5.172 8.052 9.947 -0.3516 0.0040 -1.8900 12212TIP3 H293211 5.211 8.158 9.846 1.1659 1.2382 -0.0832 12213TIP3 OH293212 11.135 4.780 0.252 -0.4058 -0.1135 -0.1574 12213TIP3 H193213 11.154 4.768 0.159 1.1389 -0.0846 0.1349 12213TIP3 H293214 11.134 4.692 0.288 -2.3219 -0.2454 -0.3939 12214TIP3 OH293215 3.172 9.521 12.083 -0.2265 0.2558 -0.2057 12214TIP3 H193216 3.158 9.523 12.178 1.1619 -1.1576 0.0699 12214TIP3 H293217 3.176 9.613 12.058 -3.1636 0.7259 0.6501 12215TIP3 OH293218 3.116 3.192 12.037 0.2399 0.2147 0.3992 12215TIP3 H193219 3.179 3.121 12.046 -0.1725 0.1115 3.7917 12215TIP3 H293220 3.032 3.153 12.062 -0.5692 1.1541 -0.7404 12216TIP3 OH293221 10.084 5.498 9.873 -0.0038 -0.5437 0.3905 12216TIP3 H193222 10.111 5.579 9.829 -1.1919 0.1564 0.8944 12216TIP3 H293223 10.080 5.521 9.966 -0.9587 -0.9829 0.4745 12217TIP3 OH293224 4.420 8.601 11.437 -0.4409 0.3037 -0.0994 12217TIP3 H193225 4.367 8.532 11.398 0.1775 -0.3228 0.1324 12217TIP3 H293226 4.390 8.682 11.396 -1.9632 0.0439 0.4428 12218TIP3 OH293227 9.949 5.777 10.018 -0.0196 0.2270 0.0729 12218TIP3 H193228 10.006 5.709 10.054 1.8542 1.8251 0.2914 12218TIP3 H293229 9.952 5.848 10.083 -1.7357 0.6442 -0.2519 12219TIP3 OH293230 9.929 6.284 13.545 0.9635 -0.1364 -0.0300 12219TIP3 H193231 9.940 6.316 13.456 0.9925 0.4539 0.1817 12219TIP3 H293232 9.858 6.337 13.581 0.7784 -0.5444 0.2171 12220TIP3 OH293233 8.869 6.877 3.417 0.2361 -0.3855 0.4227 12220TIP3 H193234 8.813 6.919 3.483 0.0566 1.0759 -0.6119 12220TIP3 H293235 8.809 6.842 3.352 0.3881 -2.3700 1.3079 12221TIP3 OH293236 11.444 2.190 2.572 0.1115 0.1513 0.2205 12221TIP3 H193237 11.530 2.163 2.539 1.0117 2.8790 0.0779 12221TIP3 H293238 11.421 2.123 2.636 0.9480 -2.2299 -1.7667 12222TIP3 OH293239 9.140 8.186 12.751 -0.2641 0.0429 -0.2131 12222TIP3 H193240 9.069 8.154 12.696 -0.5993 -0.4412 0.4763 12222TIP3 H293241 9.158 8.113 12.810 2.3335 -0.7005 -1.7871 12223TIP3 OH293242 9.694 2.065 11.008 -0.1324 -0.9283 0.1971 12223TIP3 H193243 9.672 1.974 10.992 0.2402 -0.9733 -0.0849 12223TIP3 H293244 9.740 2.064 11.092 -0.1058 -1.0053 0.1820 12224TIP3 OH293245 11.320 1.634 3.414 0.0406 0.5381 0.3863 12224TIP3 H193246 11.270 1.602 3.489 1.0163 0.0177 0.8382 12224TIP3 H293247 11.255 1.649 3.346 -0.8583 1.0013 1.3246 12225TIP3 OH293248 8.964 3.760 11.980 0.2229 0.1285 -0.3025 12225TIP3 H193249 8.881 3.744 12.027 0.2467 1.2278 0.1565 12225TIP3 H293250 8.963 3.697 11.908 -0.1167 -1.1893 0.7989 12226TIP3 OH293251 9.721 10.912 12.269 0.1425 0.2664 0.1463 12226TIP3 H193252 9.679 10.834 12.232 -2.6747 0.3603 2.7432 12226TIP3 H293253 9.681 10.985 12.222 -2.1670 0.3097 2.0018 12227TIP3 OH293254 7.380 2.773 8.404 0.7513 0.0438 0.0760 12227TIP3 H193255 7.368 2.802 8.314 0.4432 -0.2918 0.0053 12227TIP3 H293256 7.363 2.851 8.457 3.5043 0.9508 -0.2369 12228TIP3 OH293257 6.356 8.915 2.062 0.3910 0.7990 0.1543 12228TIP3 H193258 6.403 8.857 2.002 -0.7671 -2.6005 2.3081 12228TIP3 H293259 6.303 8.971 2.004 1.1452 -0.6178 -2.0294 12229TIP3 OH293260 4.771 3.759 10.963 -0.2922 -0.0690 -0.1739 12229TIP3 H193261 4.712 3.821 10.920 -1.1257 0.0131 1.0349 12229TIP3 H293262 4.713 3.701 11.012 0.6128 -0.3329 0.6120 12230TIP3 OH293263 1.371 7.078 10.154 0.5323 -0.1312 0.4306 12230TIP3 H193264 1.362 7.021 10.077 0.2570 -1.0739 1.1326 12230TIP3 H293265 1.434 7.144 10.128 -1.5062 1.1785 -1.5339 12231TIP3 OH293266 11.227 5.994 0.338 -0.1646 -0.0001 -0.1887 12231TIP3 H193267 11.273 6.056 0.394 -0.6893 0.1862 0.0403 12231TIP3 H293268 11.142 5.981 0.381 0.1354 -1.2866 0.0557 12232TIP3 OH293269 3.744 5.540 8.869 0.9536 0.1505 -0.2942 12232TIP3 H193270 3.784 5.504 8.790 -1.1458 -0.4407 -1.1573 12232TIP3 H293271 3.656 5.566 8.842 0.5648 0.9698 1.5957 12233TIP3 OH293272 4.167 6.115 9.683 -0.2166 -0.1890 -0.6045 12233TIP3 H193273 4.098 6.056 9.715 -0.0844 0.3733 0.7422 12233TIP3 H293274 4.247 6.062 9.687 -0.5880 -1.0010 -2.6164 12234TIP3 OH293275 10.193 7.722 10.739 0.2375 -0.1536 -0.0810 12234TIP3 H193276 10.154 7.756 10.659 3.7556 0.8120 -1.6110 12234TIP3 H293277 10.194 7.627 10.727 0.1285 -0.0591 -0.8802 12235TIP3 OH293278 10.200 9.994 13.099 0.2436 -0.5398 0.0980 12235TIP3 H193279 10.168 10.044 13.174 0.5351 1.7295 -1.1945 12235TIP3 H293280 10.152 10.029 13.024 0.2999 -2.4134 -0.8767 12236TIP3 OH293281 0.869 6.746 13.007 0.3094 0.1776 0.3290 12236TIP3 H193282 0.855 6.840 12.991 0.2450 0.1644 0.3093 12236TIP3 H293283 0.961 6.740 13.032 1.2898 -0.1442 -2.9124 12237TIP3 OH293284 0.565 11.016 11.935 0.6286 0.1175 1.0776 12237TIP3 H193285 0.506 11.012 11.860 -0.9096 -0.0879 2.2456 12237TIP3 H293286 0.540 11.095 11.982 1.4841 0.1829 1.4369 12238TIP3 OH293287 8.593 9.512 0.109 -0.3548 -0.3488 0.0903 12238TIP3 H193288 8.663 9.521 0.174 0.5767 -0.6382 -0.8446 12238TIP3 H293289 8.560 9.423 0.122 -1.1320 0.0720 1.0882 12239TIP3 OH293290 5.082 8.804 8.735 -0.1883 0.6443 -0.4196 12239TIP3 H193291 5.133 8.879 8.704 -0.1278 -0.2505 -2.7298 12239TIP3 H293292 5.092 8.739 8.665 0.0999 -1.6961 1.6663 12240TIP3 OH293293 1.316 1.770 11.015 -0.4055 0.9658 0.4307 12240TIP3 H193294 1.260 1.765 10.938 -0.5463 2.5499 0.4026 12240TIP3 H293295 1.403 1.788 10.981 0.2615 -1.7907 0.4523 12241TIP3 OH293296 11.550 5.174 11.870 -0.8016 0.2839 -0.3346 12241TIP3 H193297 11.483 5.109 11.890 -0.0525 -0.2838 0.4041 12241TIP3 H293298 11.505 5.258 11.877 -1.4128 -0.0795 0.2294 12242TIP3 OH293299 5.854 7.939 10.615 -0.6456 -0.3262 -0.3572 12242TIP3 H193300 5.887 7.902 10.697 -0.4408 -1.5663 -0.9703 12242TIP3 H293301 5.788 7.877 10.585 -0.3458 -0.1726 -1.3873 12243TIP3 OH293302 10.578 7.983 8.474 0.6032 -0.3591 -0.0071 12243TIP3 H193303 10.647 7.917 8.480 1.4410 0.4232 -0.8304 12243TIP3 H293304 10.558 7.988 8.380 -0.4737 -0.4737 0.2072 12244TIP3 OH293305 0.334 2.508 11.986 0.4111 -0.3394 0.2322 12244TIP3 H193306 0.366 2.598 11.976 -0.1982 -0.2465 -1.0829 12244TIP3 H293307 0.261 2.515 12.047 1.5566 -0.2587 1.6709 12245TIP3 OH293308 11.041 11.379 9.870 0.4799 0.8850 0.4635 12245TIP3 H193309 11.058 11.474 9.869 1.8401 0.6539 -0.2797 12245TIP3 H293310 11.092 11.345 9.796 -0.6031 -0.3361 0.2507 12246TIP3 OH293311 8.982 4.344 1.468 -0.0534 -0.0374 0.6581 12246TIP3 H193312 8.976 4.437 1.447 -0.6217 -0.2420 -0.1352 12246TIP3 H293313 9.076 4.326 1.470 0.0518 0.4696 0.4248 12247TIP3 OH293314 2.824 0.091 10.922 0.0050 -0.0458 0.5022 12247TIP3 H193315 2.876 0.022 10.880 2.2643 0.4285 2.2774 12247TIP3 H293316 2.768 0.125 10.853 0.8964 -1.7115 -1.1364 12248TIP3 OH293317 0.603 5.958 12.137 -0.5433 -0.3425 -0.2626 12248TIP3 H193318 0.668 6.028 12.125 0.3201 -1.5717 -4.5826 12248TIP3 H293319 0.647 5.893 12.192 0.9711 -0.0467 -1.0677 12249TIP3 OH293320 8.123 3.439 1.269 -0.1694 -0.2335 0.2769 12249TIP3 H193321 8.191 3.449 1.336 -0.6757 -1.0722 0.9373 12249TIP3 H293322 8.155 3.489 1.194 0.4189 0.7224 1.1418 12250TIP3 OH293323 9.094 0.106 11.409 0.5486 0.6510 0.8166 12250TIP3 H193324 9.058 0.188 11.443 0.2860 0.3203 1.3472 12250TIP3 H293325 9.131 0.130 11.324 -0.8005 1.0351 0.3110 12251TIP3 OH293326 7.831 4.443 3.095 -0.2177 -0.6164 -0.8865 12251TIP3 H193327 7.926 4.434 3.098 -0.1832 -0.6646 -1.8568 12251TIP3 H293328 7.816 4.537 3.082 -0.2536 -0.7751 -2.0891 12252TIP3 OH293329 4.898 9.156 2.580 0.2797 -0.3823 -0.3554 12252TIP3 H193330 4.976 9.206 2.557 0.8414 -1.6425 -1.3228 12252TIP3 H293331 4.829 9.222 2.589 1.3094 0.6903 -0.1024 12253TIP3 OH293332 8.812 1.331 2.464 0.1187 0.4466 0.1486 12253TIP3 H193333 8.883 1.293 2.515 -1.5616 0.0485 2.3203 12253TIP3 H293334 8.759 1.256 2.436 0.6181 0.7159 -1.6596 12254TIP3 OH293335 10.012 7.771 13.368 0.0604 0.4598 0.2251 12254TIP3 H193336 9.963 7.798 13.291 1.0099 0.2955 -0.4511 12254TIP3 H293337 10.090 7.728 13.334 0.6708 0.6816 1.2756 12255TIP3 OH293338 8.162 11.457 9.536 -0.3164 0.1898 0.0337 12255TIP3 H193339 8.163 11.379 9.592 0.6767 0.1721 0.0087 12255TIP3 H293340 8.083 11.447 9.483 -1.5095 0.3956 1.6820 12256TIP3 OH293341 10.270 0.672 12.314 0.2804 0.3064 0.0987 12256TIP3 H193342 10.227 0.665 12.228 1.0907 0.0434 -0.2964 12256TIP3 H293343 10.311 0.587 12.328 -0.8679 -0.0724 1.3299 12257TIP3 OH293344 10.299 5.849 10.555 0.4398 0.2453 0.3121 12257TIP3 H193345 10.389 5.878 10.571 -0.0129 0.8697 1.9369 12257TIP3 H293346 10.295 5.762 10.595 -0.3564 1.3017 2.7137 12258TIP3 OH293347 9.928 6.143 11.230 -0.3504 -0.9632 0.0191 12258TIP3 H193348 9.966 6.094 11.302 0.6591 0.2531 0.3417 12258TIP3 H293349 9.844 6.100 11.213 -0.1359 -1.8906 1.2284 12259TIP3 OH293350 9.228 9.001 2.997 -0.2624 0.4933 -0.0011 12259TIP3 H193351 9.296 8.996 2.930 0.6730 2.2159 0.7434 12259TIP3 H293352 9.272 8.972 3.077 -1.2295 -1.0834 -0.0049 12260TIP3 OH293353 4.249 3.277 9.750 0.5053 0.0153 -0.2515 12260TIP3 H193354 4.203 3.349 9.792 -0.0144 0.3319 -1.3422 12260TIP3 H293355 4.223 3.199 9.801 0.5024 0.4854 0.4797 12261TIP3 OH293356 6.758 4.402 11.108 0.3668 -0.3625 -0.0475 12261TIP3 H193357 6.721 4.343 11.173 0.6822 -0.4277 0.0738 12261TIP3 H293358 6.693 4.473 11.100 -0.3526 -1.0779 -0.7143 12262TIP3 OH293359 10.900 0.694 9.554 0.6214 0.3330 0.5187 12262TIP3 H193360 10.877 0.739 9.635 0.0861 -1.1371 1.2184 12262TIP3 H293361 10.994 0.679 9.561 0.3535 -1.1827 1.6710 12263TIP3 OH293362 2.684 5.846 11.275 -0.1360 0.0523 0.0918 12263TIP3 H193363 2.667 5.809 11.362 0.9743 -0.9458 -0.0972 12263TIP3 H293364 2.776 5.826 11.257 0.0827 1.5757 -0.6923 12264TIP3 OH293365 7.633 5.314 1.284 -0.2764 -0.1761 0.0730 12264TIP3 H193366 7.583 5.348 1.359 0.4922 -2.0676 1.5064 12264TIP3 H293367 7.698 5.257 1.322 1.2973 0.1418 -1.9700 12265TIP3 OH293368 5.091 9.061 0.324 -0.3289 0.3552 -0.2975 12265TIP3 H193369 5.099 9.150 0.290 0.3656 -0.3818 -2.1505 12265TIP3 H293370 5.170 9.016 0.295 -0.4249 -0.7497 1.0347 12266TIP3 OH293371 5.205 3.904 10.991 0.6202 0.6948 0.0489 12266TIP3 H193372 5.290 3.944 11.011 -0.5669 2.3496 2.2631 12266TIP3 H293373 5.155 3.974 10.949 -0.8009 0.9406 2.0370 12267TIP3 OH293374 8.243 4.529 9.170 -0.5840 -0.1201 -0.3251 12267TIP3 H193375 8.272 4.481 9.093 1.1906 -1.6858 1.2142 12267TIP3 H293376 8.158 4.491 9.191 -3.0255 2.9149 -3.5399 12268TIP3 OH293377 1.177 4.910 10.432 -0.6680 0.5432 1.0530 12268TIP3 H193378 1.142 4.989 10.393 0.6404 0.3212 -0.6899 12268TIP3 H293379 1.193 4.851 10.358 0.7607 -0.3719 2.0186 12269TIP3 OH293380 8.346 6.103 13.551 -0.3723 0.7830 -0.4591 12269TIP3 H193381 8.431 6.146 13.542 -0.6617 2.0395 1.9720 12269TIP3 H293382 8.366 6.010 13.555 0.8648 1.0335 -0.2592 12270TIP3 OH293383 10.219 7.052 10.902 0.0852 0.4024 0.4421 12270TIP3 H193384 10.220 7.030 10.995 1.4802 -0.6455 0.2058 12270TIP3 H293385 10.135 7.096 10.889 0.2232 1.3431 2.3669 12271TIP3 OH293386 8.201 6.534 3.471 0.2191 0.2257 -0.1488 12271TIP3 H193387 8.152 6.515 3.551 -0.8243 0.8650 -0.6090 12271TIP3 H293388 8.166 6.618 3.441 0.7442 0.1049 -1.1587 12272TIP3 OH293389 2.150 8.196 10.458 0.2992 0.1975 -0.0680 12272TIP3 H193390 2.224 8.192 10.397 -0.4333 0.7092 -1.0181 12272TIP3 H293391 2.076 8.227 10.405 -0.6795 -0.5872 0.7772 12273TIP3 OH293392 5.317 5.323 2.488 0.1847 -0.2257 0.3107 12273TIP3 H193393 5.274 5.339 2.572 -1.1881 -0.4547 -0.3189 12273TIP3 H293394 5.256 5.358 2.423 1.0630 -0.3687 -0.6092 12274TIP3 OH293395 7.886 3.579 10.835 -0.4459 -0.2269 -0.0761 12274TIP3 H193396 7.925 3.549 10.917 -0.2888 0.8575 0.2575 12274TIP3 H293397 7.824 3.647 10.862 0.4984 1.0228 -0.9345 12275TIP3 OH293398 10.769 7.756 11.467 -0.3687 0.1655 -0.1305 12275TIP3 H193399 10.726 7.820 11.412 0.7987 1.1420 0.0327 12275TIP3 H293400 10.824 7.705 11.407 -0.9815 -0.4099 -0.2038 12276TIP3 OH293401 10.469 2.353 11.899 0.5066 0.1481 0.1007 12276TIP3 H193402 10.377 2.326 11.894 0.9967 -1.4097 -2.3738 12276TIP3 H293403 10.504 2.303 11.974 -0.2043 -0.8696 -0.2123 12277TIP3 OH293404 8.386 7.199 9.500 0.3648 0.0946 -0.4739 12277TIP3 H193405 8.401 7.293 9.486 0.1692 -0.0528 -1.7875 12277TIP3 H293406 8.336 7.171 9.423 0.4068 -1.0814 -0.0872 12278TIP3 OH293407 11.225 4.797 10.376 -0.3782 -0.0937 0.4868 12278TIP3 H193408 11.173 4.716 10.376 -0.5041 -0.0918 -2.0869 12278TIP3 H293409 11.265 4.800 10.289 0.2086 2.2682 0.7693 12279TIP3 OH293410 6.698 5.483 0.096 0.0087 0.8928 -0.0184 12279TIP3 H193411 6.734 5.512 0.013 0.2940 0.0589 -0.1982 12279TIP3 H293412 6.636 5.414 0.073 1.2157 -0.4432 0.5243 12280TIP3 OH293413 0.447 3.982 9.020 0.2548 -0.5963 -0.2722 12280TIP3 H193414 0.390 4.035 8.965 -0.2538 -0.1999 0.5993 12280TIP3 H293415 0.501 4.045 9.068 0.9201 -0.9435 -0.5580 12281TIP3 OH293416 7.591 1.558 9.585 0.3363 0.1954 0.5257 12281TIP3 H193417 7.520 1.601 9.633 -1.5346 0.8571 -2.5946 12281TIP3 H293418 7.669 1.609 9.607 -1.3871 3.9475 -1.2547 12282TIP3 OH293419 8.284 10.957 13.450 -0.4313 0.5102 -0.2843 12282TIP3 H193420 8.192 10.984 13.443 -0.4740 -0.0693 -2.5198 12282TIP3 H293421 8.334 11.034 13.423 -0.1090 1.3394 2.3507 12283TIP3 OH293422 5.304 5.222 1.883 0.3053 -0.6429 0.7651 12283TIP3 H193423 5.377 5.275 1.916 1.2199 0.0864 -2.1173 12283TIP3 H293424 5.345 5.140 1.856 0.2769 -0.0187 -1.4002 12284TIP3 OH293425 9.172 5.684 8.389 -0.1894 -0.2379 -0.2735 12284TIP3 H193426 9.254 5.663 8.346 -0.1140 1.1535 -0.8670 12284TIP3 H293427 9.105 5.645 8.334 0.0633 -1.7419 0.4392 12285TIP3 OH293428 10.782 10.780 1.983 0.2457 -0.1578 0.2413 12285TIP3 H193429 10.780 10.707 1.923 -0.9090 -1.6623 1.9871 12285TIP3 H293430 10.699 10.826 1.968 0.3225 -0.0638 0.1122 12286TIP3 OH293431 1.885 9.070 1.145 0.0975 -0.2335 0.0901 12286TIP3 H193432 1.839 9.108 1.069 0.4125 -0.5306 -0.2553 12286TIP3 H293433 1.829 8.997 1.172 0.0291 -0.1823 0.0893 12287TIP3 OH293434 9.530 4.707 10.109 0.4308 0.0833 0.0420 12287TIP3 H193435 9.511 4.706 10.203 0.9519 -0.8397 0.1506 12287TIP3 H293436 9.624 4.723 10.103 0.1331 1.7662 -0.3904 12288TIP3 OH293437 1.987 0.642 9.756 -0.0558 0.2550 -0.1803 12288TIP3 H193438 1.927 0.703 9.799 -0.9156 0.7517 -1.9791 12288TIP3 H293439 1.964 0.557 9.793 0.8961 0.9146 2.0740 12289TIP3 OH293440 10.653 5.236 8.228 0.1058 -0.2369 -0.4441 12289TIP3 H193441 10.698 5.301 8.282 0.1972 0.0751 -0.8876 12289TIP3 H293442 10.570 5.221 8.273 0.3198 -0.2352 -0.0392 12290TIP3 OH293443 1.228 2.243 12.630 0.0960 0.3130 -0.5762 12290TIP3 H193444 1.188 2.159 12.652 0.3170 0.7592 1.7881 12290TIP3 H293445 1.177 2.276 12.557 -1.1127 -1.0824 -0.4054 12291TIP3 OH293446 1.375 6.224 3.006 0.7643 -1.1370 0.8340 12291TIP3 H193447 1.396 6.244 3.098 -2.4970 1.9853 1.1187 12291TIP3 H293448 1.301 6.164 3.011 2.2128 -3.1037 0.0701 12292TIP3 OH293449 2.822 11.435 13.264 -0.7840 0.5195 0.4315 12292TIP3 H193450 2.857 11.415 13.351 -0.6625 2.4947 0.8794 12292TIP3 H293451 2.727 11.437 13.276 -1.0181 -2.4408 -0.2561 12293TIP3 OH293452 2.678 0.583 10.582 -0.3415 -0.1722 -1.0272 12293TIP3 H193453 2.620 0.615 10.514 -0.2525 0.5409 -0.7877 12293TIP3 H293454 2.627 0.589 10.663 -0.5734 -1.3625 -1.0702 12294TIP3 OH293455 8.489 5.025 11.514 0.3347 0.5188 -0.2528 12294TIP3 H193456 8.433 5.090 11.558 0.0289 1.0553 -1.3853 12294TIP3 H293457 8.454 4.941 11.542 0.5203 0.8331 0.9739 12295TIP3 OH293458 0.720 1.095 9.147 0.1788 -0.0111 -0.3883 12295TIP3 H193459 0.751 1.148 9.073 -1.9080 0.8194 -0.7463 12295TIP3 H293460 0.796 1.044 9.173 0.9453 -0.5549 -3.2837 12296TIP3 OH293461 11.108 1.791 2.550 -0.7031 0.1687 0.0695 12296TIP3 H193462 11.082 1.858 2.613 0.1115 -1.4801 2.2739 12296TIP3 H293463 11.202 1.781 2.562 -0.6280 -0.6127 -0.9999 12297TIP3 OH293464 0.260 8.786 0.789 0.0729 -0.2545 -0.2405 12297TIP3 H193465 0.292 8.874 0.775 0.4170 -0.6101 -1.9517 12297TIP3 H293466 0.303 8.733 0.721 -1.2961 -1.4346 -0.2508 12298TIP3 OH293467 2.838 3.950 12.826 -0.1260 -0.3405 -0.1911 12298TIP3 H193468 2.841 3.901 12.744 0.2933 1.0157 -1.0315 12298TIP3 H293469 2.754 3.996 12.823 1.7734 3.4836 -2.2679 12299TIP3 OH293470 8.247 6.721 10.425 -0.5274 0.1660 0.0311 12299TIP3 H193471 8.281 6.758 10.344 -0.3129 -1.4644 -0.6553 12299TIP3 H293472 8.180 6.784 10.453 0.6784 1.6993 -0.3849 12300TIP3 OH293473 8.561 2.040 11.541 0.7379 0.1941 -0.5237 12300TIP3 H193474 8.541 2.115 11.486 0.7434 0.9344 0.4490 12300TIP3 H293475 8.476 1.998 11.556 0.9164 -0.8519 -2.2260 12301TIP3 OH293476 2.995 2.585 13.339 0.0567 0.0432 -0.0393 12301TIP3 H193477 3.069 2.618 13.390 -0.0147 0.9226 -0.4832 12301TIP3 H293478 3.015 2.493 13.324 0.8493 0.1673 0.2109 12302TIP3 OH293479 1.500 5.542 10.090 0.5388 -0.1351 0.7248 12302TIP3 H193480 1.542 5.494 10.019 -0.0870 0.7915 -0.2950 12302TIP3 H293481 1.424 5.489 10.114 -0.3495 0.4642 -0.6338 12303TIP3 OH293482 8.559 3.134 13.081 -0.2028 -0.1318 0.3044 12303TIP3 H193483 8.621 3.189 13.034 -0.0800 0.0654 0.6941 12303TIP3 H293484 8.583 3.045 13.058 0.0961 -0.0479 0.2916 12304TIP3 OH293485 9.167 8.694 4.456 -0.4801 0.6678 -0.1338 12304TIP3 H193486 9.253 8.719 4.424 -0.6015 -0.8572 -1.7653 12304TIP3 H293487 9.182 8.662 4.545 0.3813 1.7492 0.1352 12305TIP3 OH293488 1.827 3.093 4.575 0.8448 -0.7132 -0.0139 12305TIP3 H193489 1.836 3.019 4.635 0.3033 -1.0445 -0.3245 12305TIP3 H293490 1.732 3.104 4.565 0.9185 -1.1969 -1.4368 12306TIP3 OH293491 8.040 4.427 10.173 -0.4172 0.3499 -0.0537 12306TIP3 H193492 7.969 4.363 10.168 -0.1099 -0.0330 0.3736 12306TIP3 H293493 8.062 4.446 10.082 0.7115 -1.5355 -0.2250 12307TIP3 OH293494 1.470 1.407 11.835 -0.4267 0.1585 0.4915 12307TIP3 H193495 1.441 1.471 11.900 0.6030 1.0498 0.1094 12307TIP3 H293496 1.491 1.328 11.885 0.9850 1.0420 1.3499 12308TIP3 OH293497 0.827 2.182 0.335 0.1678 -0.4678 -0.9452 12308TIP3 H193498 0.906 2.128 0.345 0.7250 0.6773 2.1953 12308TIP3 H293499 0.861 2.268 0.310 -0.2005 -0.3171 -0.9284 12309TIP3 OH293500 0.009 9.335 10.092 0.0898 -0.6443 0.3772 12309TIP3 H193501 0.070 9.364 10.160 0.2642 -1.8467 0.7717 12309TIP3 H293502 -0.077 9.358 10.125 0.2795 0.4268 0.1461 12310TIP3 OH293503 5.888 6.313 9.532 -0.3460 -0.3426 -0.8982 12310TIP3 H193504 5.818 6.304 9.597 0.0021 1.1673 -0.2737 12310TIP3 H293505 5.932 6.394 9.556 0.7025 -0.5117 -2.1724 12311TIP3 OH293506 8.805 7.887 1.915 -0.0576 0.2097 -0.5066 12311TIP3 H193507 8.826 7.924 1.829 -0.2697 1.0171 -0.2230 12311TIP3 H293508 8.871 7.819 1.929 -0.3604 -0.3177 -1.5491 12312TIP3 OH293509 9.504 3.758 12.098 -0.7946 -0.0157 -0.3480 12312TIP3 H193510 9.454 3.745 12.178 0.2181 -0.9509 0.1507 12312TIP3 H293511 9.588 3.715 12.114 -0.0076 1.0686 -1.3586 12313TIP3 OH293512 8.238 5.911 11.387 -0.3929 0.1763 0.2586 12313TIP3 H193513 8.199 5.823 11.392 -2.2140 0.7972 -1.7490 12313TIP3 H293514 8.194 5.960 11.456 0.2425 -0.3005 1.0307 12314TIP3 OH293515 11.074 6.253 2.266 -0.5964 0.1416 -0.5362 12314TIP3 H193516 10.992 6.298 2.284 -0.1130 0.7967 0.0455 12314TIP3 H293517 11.136 6.322 2.246 0.6521 -0.0504 2.2329 12315TIP3 OH293518 0.970 7.688 10.496 -0.0142 0.1239 -0.2349 12315TIP3 H193519 1.024 7.749 10.446 -0.3526 1.8734 1.4276 12315TIP3 H293520 0.884 7.692 10.453 -0.1882 1.2745 0.1967 12316TIP3 OH293521 9.291 4.823 9.191 0.1997 -1.0329 -0.1528 12316TIP3 H193522 9.265 4.733 9.171 -0.9934 -0.5824 -0.6830 12316TIP3 H293523 9.274 4.872 9.111 0.6534 -0.2935 0.1913 12317TIP3 OH293524 10.270 10.147 13.493 -0.0167 0.2342 -1.0475 12317TIP3 H193525 10.197 10.176 13.438 -1.0455 -0.0756 0.0882 12317TIP3 H293526 10.294 10.062 13.458 0.2059 0.6065 -1.8080 12318TIP3 OH293527 9.038 11.300 10.357 -0.0168 0.8048 -0.1491 12318TIP3 H193528 8.964 11.286 10.415 0.7584 0.3950 0.7502 12318TIP3 H293529 9.039 11.223 10.300 -1.8981 2.0539 -2.0013 12319TIP3 OH293530 1.045 1.155 10.978 0.1892 0.8694 0.0336 12319TIP3 H193531 1.062 1.204 10.898 -1.3215 3.1312 0.9992 12319TIP3 H293532 0.982 1.088 10.953 1.8020 -0.2727 -1.1840 12320TIP3 OH293533 6.169 4.001 11.560 0.0381 0.9587 -0.6789 12320TIP3 H193534 6.135 3.939 11.496 -1.6223 0.5277 0.5613 12320TIP3 H293535 6.159 4.087 11.518 -2.8340 0.8840 -0.3449 12321TIP3 OH293536 7.101 7.119 10.008 0.5849 0.1286 0.4927 12321TIP3 H193537 7.148 7.072 9.940 0.0928 3.4395 -2.4108 12321TIP3 H293538 7.010 7.091 9.998 0.3966 1.0914 -0.7959 12322TIP3 OH293539 6.966 4.387 8.084 -0.4875 -0.7610 0.3968 12322TIP3 H193540 7.036 4.361 8.023 -1.7477 -0.6104 -1.1685 12322TIP3 H293541 6.934 4.304 8.120 0.9798 -0.7871 1.7284 12323TIP3 OH293542 1.342 10.565 1.099 -0.0210 0.3817 -0.5596 12323TIP3 H193543 1.271 10.512 1.062 1.0501 -1.0478 -0.6633 12323TIP3 H293544 1.379 10.611 1.024 -0.6418 0.9277 -0.5458 12324TIP3 OH293545 7.432 1.075 11.028 -0.4509 0.3379 -0.4631 12324TIP3 H193546 7.506 1.104 11.081 0.8797 -2.8580 -0.3273 12324TIP3 H293547 7.423 0.982 11.049 -3.2408 0.1626 -2.0141 12325TIP3 OH293548 0.809 3.103 0.220 -0.2387 -0.4337 -0.4352 12325TIP3 H193549 0.743 3.034 0.215 -1.5216 0.6976 0.2083 12325TIP3 H293550 0.796 3.142 0.307 -0.5620 1.5832 -1.3396 12326TIP3 OH293551 1.204 8.843 13.213 -0.2399 0.1400 -0.4054 12326TIP3 H193552 1.137 8.905 13.241 -1.3608 -0.1868 -2.2165 12326TIP3 H293553 1.163 8.757 13.223 -0.0911 -0.0695 -1.4372 12327TIP3 OH293554 0.621 7.611 3.337 0.0913 -0.1067 0.0439 12327TIP3 H193555 0.674 7.602 3.416 1.2633 -3.0169 -0.9431 12327TIP3 H293556 0.532 7.590 3.365 0.2293 0.3825 0.8655 12328TIP3 OH293557 8.354 2.901 13.138 0.0483 -0.0903 -0.4405 12328TIP3 H193558 8.391 2.845 13.069 3.1991 -0.7970 1.5925 12328TIP3 H293559 8.311 2.840 13.197 0.6996 0.0026 0.1406 12329TIP3 OH293560 8.909 3.151 11.324 0.3871 -0.5257 0.4376 12329TIP3 H193561 8.836 3.178 11.379 1.8469 0.3133 2.0514 12329TIP3 H293562 8.987 3.176 11.373 1.7948 -2.3125 -0.7595 12330TIP3 OH293563 3.646 9.262 0.284 -0.1790 0.0955 -0.2168 12330TIP3 H193564 3.664 9.268 0.191 0.7882 -0.8172 -0.1117 12330TIP3 H293565 3.575 9.198 0.291 -1.6788 1.6371 -0.4296 12331TIP3 OH293566 5.927 1.146 1.298 -0.1519 -0.2782 0.1709 12331TIP3 H193567 5.851 1.087 1.298 -0.0821 -0.5169 2.9135 12331TIP3 H293568 5.956 1.148 1.207 -1.8953 -2.2160 -0.5162 12332TIP3 OH293569 6.806 0.746 0.143 -0.2447 -0.3137 -0.6578 12332TIP3 H193570 6.833 0.817 0.085 0.0521 -1.0670 -1.4473 12332TIP3 H293571 6.809 0.668 0.089 -2.8475 -0.6289 -0.4689 12333TIP3 OH293572 7.509 6.239 13.018 0.2568 -0.0593 -0.3583 12333TIP3 H193573 7.465 6.287 12.947 1.3607 1.2712 -0.1899 12333TIP3 H293574 7.438 6.216 13.079 -0.4420 0.5123 -0.9371 12334TIP3 OH293575 10.749 5.003 0.995 0.2744 -0.3491 0.1585 12334TIP3 H193576 10.752 5.047 0.911 0.0370 -0.3349 0.1592 12334TIP3 H293577 10.657 5.005 1.021 0.5548 1.0172 1.1511 12335TIP3 OH293578 0.234 7.381 10.044 0.7734 0.1251 0.4900 12335TIP3 H193579 0.214 7.308 10.102 0.9676 0.4470 0.9762 12335TIP3 H293580 0.267 7.341 9.964 -1.7000 -0.4394 -0.3461 12336TIP3 OH293581 7.967 2.492 10.584 0.3061 0.0266 0.3664 12336TIP3 H193582 7.962 2.400 10.557 0.7777 0.4543 -1.3210 12336TIP3 H293583 8.034 2.494 10.652 -0.4424 -1.0137 1.1801 12337TIP3 OH293584 9.455 10.078 5.405 0.7948 -0.0810 -0.4924 12337TIP3 H193585 9.438 10.023 5.482 2.3685 -0.6631 -0.5251 12337TIP3 H293586 9.391 10.148 5.411 -0.4718 -1.2518 0.2250 12338TIP3 OH293587 2.340 5.936 13.325 -0.3399 -0.1206 -0.0699 12338TIP3 H193588 2.406 5.969 13.385 0.2145 1.9264 -1.6978 12338TIP3 H293589 2.385 5.925 13.241 -1.7799 0.2389 -0.9402 12339TIP3 OH293590 11.255 6.832 0.446 0.1527 0.0193 0.6027 12339TIP3 H193591 11.207 6.866 0.371 2.4927 1.6143 -0.2981 12339TIP3 H293592 11.325 6.779 0.408 0.6007 -0.2268 1.7226 12340TIP3 OH293593 4.647 5.927 3.317 0.0931 0.5459 -0.0938 12340TIP3 H193594 4.624 5.921 3.409 -1.0746 0.8490 -0.3498 12340TIP3 H293595 4.660 5.836 3.290 1.0994 0.4947 0.5125 12341TIP3 OH293596 2.491 0.528 8.999 -0.2314 0.1960 0.2334 12341TIP3 H193597 2.450 0.492 8.921 -1.1940 0.8521 0.4287 12341TIP3 H293598 2.426 0.587 9.037 0.7409 0.9693 0.7678 12342TIP3 OH293599 2.505 3.534 4.005 -0.1691 -0.2286 0.2698 12342TIP3 H193600 2.564 3.558 4.077 0.1075 0.5412 -0.1987 12342TIP3 H293601 2.447 3.610 3.995 -2.6075 -1.7056 2.0270 12343TIP3 OH293602 1.522 3.903 10.268 0.1142 -0.0527 0.1268 12343TIP3 H193603 1.602 3.950 10.247 -0.5438 1.3773 0.7138 12343TIP3 H293604 1.519 3.832 10.205 0.8186 1.0648 -1.2083 12344TIP3 OH293605 1.992 10.242 11.018 -0.1104 -0.6902 0.2522 12344TIP3 H193606 2.062 10.293 10.977 0.1147 -1.1780 0.0237 12344TIP3 H293607 2.034 10.160 11.044 -0.5511 -0.9009 0.3032 12345TIP3 OH293608 2.836 0.314 12.408 0.6208 -0.3258 0.1238 12345TIP3 H193609 2.843 0.275 12.321 0.6104 0.5287 -0.2676 12345TIP3 H293610 2.924 0.307 12.445 1.3186 1.6605 -0.9985 12346TIP3 OH293611 7.108 4.588 13.089 0.1147 0.8034 -0.0266 12346TIP3 H193612 7.190 4.596 13.138 -0.1139 1.4377 0.2572 12346TIP3 H293613 7.132 4.537 13.011 0.6065 0.2943 0.4443 12347TIP3 OH293614 11.573 9.743 10.754 -0.2655 0.0734 -0.5604 12347TIP3 H193615 11.541 9.819 10.707 2.3096 1.9436 0.4337 12347TIP3 H293616 11.634 9.779 10.819 -0.2542 -2.7119 1.1538 12348TIP3 OH293617 7.790 6.299 9.075 -0.7805 0.0353 -0.4314 12348TIP3 H193618 7.836 6.254 9.004 -0.2812 -0.6157 0.2869 12348TIP3 H293619 7.789 6.236 9.147 -0.0837 1.1487 0.5889 12349TIP3 OH293620 0.258 10.244 9.718 0.9976 -0.0195 0.0667 12349TIP3 H193621 0.348 10.251 9.751 0.6160 0.4511 1.0387 12349TIP3 H293622 0.262 10.283 9.630 2.2929 -2.3727 -1.0327 12350TIP3 OH293623 8.193 3.285 9.489 -0.3706 0.2287 0.0264 12350TIP3 H193624 8.202 3.213 9.427 -2.3564 -0.0695 0.0445 12350TIP3 H293625 8.178 3.244 9.573 -0.5332 0.6543 0.2114 12351TIP3 OH293626 7.455 4.805 9.717 -0.1216 0.1144 0.4150 12351TIP3 H193627 7.416 4.738 9.660 0.8289 -0.3730 0.3216 12351TIP3 H293628 7.398 4.881 9.706 0.1530 0.1078 -1.3840 12352TIP3 OH293629 2.868 7.782 3.301 -0.1133 -0.0525 0.0264 12352TIP3 H193630 2.888 7.875 3.298 0.4831 -0.1973 -1.6640 12352TIP3 H293631 2.773 7.777 3.301 -0.1603 0.5567 -1.1903 12353TIP3 OH293632 11.529 4.910 12.127 -0.8109 0.0379 0.1799 12353TIP3 H193633 11.540 4.849 12.054 0.1973 0.6508 -0.2029 12353TIP3 H293634 11.462 4.971 12.096 -0.4970 0.2059 -0.1763 12354TIP3 OH293635 8.623 9.336 2.855 -0.1710 0.0296 -0.3549 12354TIP3 H193636 8.624 9.428 2.883 0.6519 0.1845 -0.8454 12354TIP3 H293637 8.558 9.294 2.911 1.0174 0.4470 1.4221 12355TIP3 OH293638 5.508 1.459 12.378 -0.1456 0.1677 0.5769 12355TIP3 H193639 5.427 1.412 12.363 -0.4589 0.9503 -0.2659 12355TIP3 H293640 5.538 1.428 12.464 -1.9918 0.8003 1.5153 12356TIP3 OH293641 4.840 10.575 3.077 0.2711 -0.0716 -0.1896 12356TIP3 H193642 4.763 10.613 3.035 1.8274 2.0023 -1.3566 12356TIP3 H293643 4.909 10.583 3.012 2.1510 0.7321 1.7847 12357TIP3 OH293644 9.841 3.790 9.821 0.1962 -0.4725 -0.1549 12357TIP3 H193645 9.840 3.886 9.821 -2.6816 -0.3988 -1.0871 12357TIP3 H293646 9.881 3.766 9.737 0.8480 -0.0964 0.0441 12358TIP3 OH293647 1.003 0.626 0.474 0.1340 0.0866 -0.1799 12358TIP3 H193648 0.974 0.628 0.565 1.8019 -1.1009 0.4245 12358TIP3 H293649 0.934 0.671 0.426 -0.9561 0.4276 1.6172 12359TIP3 OH293650 10.609 2.250 13.529 -0.0037 0.0070 0.1168 12359TIP3 H193651 10.683 2.189 13.536 -0.4012 -0.5242 -0.1834 12359TIP3 H293652 10.597 2.261 13.435 1.8808 2.8251 0.0759 12360TIP3 OH293653 8.050 5.728 0.738 -0.3252 0.0629 -0.0411 12360TIP3 H193654 8.038 5.823 0.743 -0.4680 0.2050 -2.0921 12360TIP3 H293655 8.033 5.707 0.646 -0.5944 -2.0045 0.4299 12361TIP3 OH293656 6.457 4.474 2.918 -0.4701 0.1050 -0.5443 12361TIP3 H193657 6.434 4.566 2.913 -0.9824 0.1491 1.6505 12361TIP3 H293658 6.553 4.473 2.928 -0.7233 0.6548 2.8145 12362TIP3 OH293659 9.732 1.154 0.458 0.0442 0.1063 0.3703 12362TIP3 H193660 9.717 1.090 0.388 -1.0161 -0.2699 0.9308 12362TIP3 H293661 9.748 1.236 0.411 -0.8948 -0.0941 -0.3255 12363TIP3 OH293662 7.439 5.798 8.900 -0.3777 0.3482 0.4034 12363TIP3 H193663 7.435 5.794 8.805 -2.0239 -4.2562 0.4107 12363TIP3 H293664 7.348 5.810 8.927 0.2317 3.1934 1.5477 12364TIP3 OH293665 6.856 3.327 11.357 -0.2742 -0.2034 -0.4895 12364TIP3 H193666 6.950 3.323 11.339 0.0699 1.1243 0.8201 12364TIP3 H293667 6.848 3.300 11.449 -0.9943 1.0096 -0.1754 12365TIP3 OH293668 4.401 0.768 12.263 0.2380 -0.3648 -0.4590 12365TIP3 H193669 4.455 0.712 12.208 3.3753 1.4867 0.4705 12365TIP3 H293670 4.410 0.856 12.226 0.1970 0.4641 1.3475 12366TIP3 OH293671 3.117 10.423 0.706 0.4010 -0.1056 0.2757 12366TIP3 H193672 3.095 10.383 0.789 0.6520 0.9100 0.8488 12366TIP3 H293673 3.208 10.451 0.716 0.9694 -1.3751 -0.9107 12367TIP3 OH293674 1.579 7.608 10.936 -0.1267 -0.6417 -0.4232 12367TIP3 H193675 1.643 7.661 10.983 0.6830 0.2133 -2.3860 12367TIP3 H293676 1.600 7.518 10.961 -0.9475 -0.1823 2.2652 12368TIP3 OH293677 5.763 8.371 2.989 0.0723 0.1471 -0.3532 12368TIP3 H193678 5.848 8.374 3.032 0.8476 0.2452 -1.8141 12368TIP3 H293679 5.781 8.394 2.898 -1.0586 -2.5528 -1.3680 12369TIP3 OH293680 2.981 0.871 13.582 -0.4850 0.3616 -0.1048 12369TIP3 H193681 2.991 0.828 13.497 1.6381 0.4347 0.0614 12369TIP3 H293682 3.058 0.845 13.632 -0.1868 2.6876 0.7616 12370TIP3 OH293683 10.131 8.692 10.089 -0.1448 -0.6313 0.1640 12370TIP3 H193684 10.208 8.636 10.086 3.0211 3.2030 0.5512 12370TIP3 H293685 10.137 8.746 10.011 -2.2462 0.0922 0.4290 12371TIP3 OH293686 8.861 10.750 11.644 0.2843 0.1389 -0.1916 12371TIP3 H193687 8.824 10.677 11.594 -1.0740 0.7756 -0.1456 12371TIP3 H293688 8.785 10.797 11.677 1.1527 1.2296 0.2932 12372TIP3 OH293689 3.478 4.597 11.191 0.0199 -0.3247 0.4954 12372TIP3 H193690 3.456 4.637 11.276 -0.8965 0.0955 0.0773 12372TIP3 H293691 3.533 4.661 11.148 -2.6041 1.2616 -0.7691 12373TIP3 OH293692 4.397 0.325 1.288 -0.6472 0.1161 -0.2688 12373TIP3 H193693 4.342 0.358 1.360 0.3541 0.4295 0.3770 12373TIP3 H293694 4.439 0.247 1.325 -0.1930 0.2287 -0.5420 12374TIP3 OH293695 2.643 0.187 9.344 -0.1883 0.1534 0.0996 12374TIP3 H193696 2.577 0.252 9.318 -1.6652 -1.6427 -0.8544 12374TIP3 H293697 2.713 0.198 9.279 -0.9139 0.1002 -0.7214 12375TIP3 OH293698 11.414 6.364 0.850 -0.3795 -0.2943 -0.2276 12375TIP3 H193699 11.404 6.368 0.754 0.9018 0.4825 -0.3540 12375TIP3 H293700 11.359 6.291 0.877 -0.4407 -0.7888 -1.6131 12376TIP3 OH293701 7.294 8.653 11.833 -0.2199 -0.0131 -0.0943 12376TIP3 H193702 7.379 8.632 11.872 0.9439 1.6422 -1.5953 12376TIP3 H293703 7.304 8.743 11.801 -1.8798 -0.4487 -2.0255 12377TIP3 OH293704 6.278 8.190 3.302 -0.0338 0.1248 -0.7470 12377TIP3 H193705 6.240 8.263 3.252 1.6047 0.8971 -0.9372 12377TIP3 H293706 6.308 8.129 3.235 -0.2934 -0.1549 -0.6123 12378TIP3 OH293707 7.686 9.856 2.216 -0.1637 0.0649 -0.3303 12378TIP3 H193708 7.665 9.764 2.236 0.0919 -0.0896 -0.7760 12378TIP3 H293709 7.608 9.904 2.245 -1.1904 -0.5093 -1.9774 12379TIP3 OH293710 2.592 5.450 0.719 0.3514 -0.4173 -0.8117 12379TIP3 H193711 2.526 5.380 0.722 0.1400 -0.1973 1.6033 12379TIP3 H293712 2.664 5.417 0.773 0.4147 1.0316 0.0333 12380TIP3 OH293713 8.522 3.820 10.285 -0.2125 0.9572 -0.3294 12380TIP3 H193714 8.518 3.915 10.283 -1.0493 1.0877 2.8588 12380TIP3 H293715 8.438 3.791 10.250 -0.3822 1.4349 -0.3249 12381TIP3 OH293716 7.916 2.021 10.512 0.0269 0.4089 -0.0524 12381TIP3 H193717 7.880 2.018 10.424 0.5141 -0.2597 -0.2399 12381TIP3 H293718 7.862 1.960 10.562 0.6269 -0.2844 -0.2358 12382TIP3 OH293719 7.470 5.446 4.020 0.6137 -0.0155 0.1783 12382TIP3 H193720 7.475 5.356 4.055 -0.0944 0.2029 0.8901 12382TIP3 H293721 7.516 5.442 3.936 0.8243 -0.9849 0.3258 12383TIP3 OH293722 9.762 6.620 8.818 -0.9286 -0.1911 -0.1101 12383TIP3 H193723 9.740 6.638 8.909 0.2617 -1.5779 0.4940 12383TIP3 H293724 9.748 6.703 8.772 0.7395 1.2204 1.7880 12384TIP3 OH293725 9.070 8.727 8.571 0.1218 -0.0684 0.2412 12384TIP3 H193726 9.047 8.818 8.590 1.9601 0.3999 0.3770 12384TIP3 H293727 9.062 8.720 8.476 0.3175 0.3353 0.1930 12385TIP3 OH293728 4.344 9.286 0.939 0.1104 -1.1434 -0.0043 12385TIP3 H193729 4.273 9.329 0.891 0.4415 -0.9636 -0.3437 12385TIP3 H293730 4.308 9.268 1.026 0.2828 0.7359 0.4867 12386TIP3 OH293731 7.860 6.016 8.650 -0.2550 -0.7398 0.0413 12386TIP3 H193732 7.821 6.078 8.588 1.5378 0.5835 0.1279 12386TIP3 H293733 7.910 5.956 8.595 0.1457 -0.4609 0.0910 12387TIP3 OH293734 9.835 5.652 9.700 0.1286 -0.0665 0.7470 12387TIP3 H193735 9.745 5.667 9.671 -0.2244 -0.1095 1.7728 12387TIP3 H293736 9.837 5.685 9.790 0.9907 -0.5846 0.9313 12388TIP3 OH293737 1.570 2.309 10.611 0.7429 0.4035 0.5235 12388TIP3 H193738 1.572 2.238 10.547 -1.1150 0.0664 0.7775 12388TIP3 H293739 1.549 2.387 10.560 0.0442 0.2726 0.6035 12389TIP3 OH293740 6.109 5.522 2.284 -0.2087 -0.0369 -0.6941 12389TIP3 H193741 6.199 5.512 2.313 -0.6791 2.9455 2.5612 12389TIP3 H293742 6.091 5.444 2.232 3.8410 -1.2874 -0.5594 12390TIP3 OH293743 10.435 3.816 11.794 -0.1930 0.1337 0.0964 12390TIP3 H193744 10.424 3.908 11.770 0.7238 0.2407 0.0615 12390TIP3 H293745 10.467 3.818 11.884 0.8939 -0.0974 -0.2647 12391TIP3 OH293746 0.402 10.771 9.724 0.1631 -0.1580 -0.0949 12391TIP3 H193747 0.419 10.695 9.667 -0.1054 0.8172 -1.5260 12391TIP3 H293748 0.489 10.800 9.752 0.2419 -1.3972 1.0623 12392TIP3 OH293749 2.649 3.648 1.217 0.1770 0.0619 -0.4721 12392TIP3 H193750 2.702 3.727 1.212 0.0380 0.0788 -2.1306 12392TIP3 H293751 2.703 3.579 1.178 -0.2636 -0.3474 -0.3766 12393TIP3 OH293752 8.755 0.144 10.889 0.1742 -0.2526 0.0725 12393TIP3 H193753 8.662 0.123 10.892 0.5150 -2.5724 -2.3359 12393TIP3 H293754 8.758 0.238 10.871 -1.7798 -0.4782 -1.7460 12394TIP3 OH293755 6.148 0.128 9.781 0.0613 0.5854 0.5832 12394TIP3 H193756 6.157 0.222 9.765 -0.4122 0.4299 -0.7197 12394TIP3 H293757 6.178 0.116 9.871 0.9335 1.8536 0.4873 12395TIP3 OH293758 7.937 2.690 8.256 0.3749 0.2959 0.1415 12395TIP3 H193759 7.943 2.618 8.192 0.0525 -0.5723 1.0614 12395TIP3 H293760 7.845 2.717 8.253 0.1569 -0.3273 0.8323 12396TIP3 OH293761 1.810 7.872 10.754 -0.0170 -0.0670 -0.2782 12396TIP3 H193762 1.874 7.853 10.685 -0.1063 -0.6556 -0.2000 12396TIP3 H293763 1.749 7.799 10.751 0.9793 -1.0434 1.6070 12397TIP3 OH293764 2.179 6.382 4.223 -0.0597 0.2945 0.6633 12397TIP3 H193765 2.141 6.412 4.140 -1.6819 2.0606 1.9546 12397TIP3 H293766 2.147 6.292 4.232 -1.3125 0.6732 0.1927 12398TIP3 OH293767 4.399 4.159 3.853 -0.4558 0.0698 -0.2637 12398TIP3 H193768 4.398 4.252 3.874 -0.6650 0.1093 -0.4445 12398TIP3 H293769 4.354 4.153 3.769 1.2839 0.0374 -1.2308 12399TIP3 OH293770 5.990 5.180 9.822 -0.1411 -0.1578 -0.3995 12399TIP3 H193771 6.048 5.244 9.864 -1.0627 0.4440 -0.0188 12399TIP3 H293772 5.904 5.222 9.822 -0.8594 -1.5790 0.2391 12400TIP3 OH293773 4.183 1.494 10.896 -0.1760 -0.0812 0.5121 12400TIP3 H193774 4.155 1.403 10.892 2.8312 -1.1531 -3.2629 12400TIP3 H293775 4.278 1.490 10.906 0.2795 2.4718 -1.4721 12401TIP3 OH293776 1.511 9.783 11.885 0.4671 0.0474 0.8380 12401TIP3 H193777 1.602 9.791 11.914 0.3131 -1.3802 1.8117 12401TIP3 H293778 1.480 9.703 11.927 -1.1689 0.3771 0.3025 12402TIP3 OH293779 7.388 2.918 8.159 -0.0663 -0.2713 0.1578 12402TIP3 H193780 7.463 2.973 8.135 0.7450 -2.5133 -3.1025 12402TIP3 H293781 7.313 2.977 8.151 0.9546 0.9652 -0.9868 12403TIP3 OH293782 8.734 9.619 1.814 -0.0161 -0.1607 -0.0094 12403TIP3 H193783 8.782 9.688 1.768 -0.1004 -0.0809 0.0205 12403TIP3 H293784 8.677 9.581 1.747 -0.3182 0.1196 0.0808 12404TIP3 OH293785 1.709 5.207 9.718 0.2090 -0.2155 -0.6156 12404TIP3 H193786 1.641 5.140 9.715 -0.9567 0.9044 -0.1892 12404TIP3 H293787 1.736 5.218 9.627 0.4869 -1.3233 -0.6740 12405TIP3 OH293788 5.248 3.058 0.343 -0.0552 -0.1208 0.4625 12405TIP3 H193789 5.225 2.974 0.304 0.6762 0.8598 -2.2568 12405TIP3 H293790 5.217 3.051 0.434 -0.9119 -2.9146 0.0486 12406TIP3 OH293791 10.281 10.795 10.215 -0.5159 0.5211 0.1799 12406TIP3 H193792 10.261 10.819 10.306 0.0126 -0.0736 0.4616 12406TIP3 H293793 10.369 10.757 10.219 -0.1529 1.2415 -0.7153 12407TIP3 OH293794 6.788 2.157 11.338 -0.1645 0.0279 0.1870 12407TIP3 H193795 6.713 2.128 11.390 -1.7447 1.6140 -1.1052 12407TIP3 H293796 6.847 2.082 11.339 -1.1554 -0.8230 2.2968 12408TIP3 OH293797 5.052 4.313 9.974 -0.0278 0.3853 -0.6641 12408TIP3 H193798 5.121 4.360 9.926 0.5370 -1.5137 -1.8412 12408TIP3 H293799 5.073 4.221 9.961 -0.7309 -0.2585 2.0620 12409TIP3 OH293800 3.837 7.856 1.684 0.0602 0.2540 -0.1817 12409TIP3 H193801 3.873 7.900 1.762 -0.3466 0.4816 -0.1156 12409TIP3 H293802 3.754 7.820 1.714 -1.1416 2.1682 -1.0300 12410TIP3 OH293803 2.548 0.987 11.417 -0.6840 0.0326 -0.1665 12410TIP3 H193804 2.643 0.983 11.406 -0.5628 1.3027 0.1478 12410TIP3 H293805 2.528 1.080 11.407 -1.6766 0.0247 1.4025 12411TIP3 OH293806 11.384 3.248 1.072 0.1693 -0.0810 0.5591 12411TIP3 H193807 11.409 3.188 1.001 -0.4494 1.0909 -0.6896 12411TIP3 H293808 11.306 3.292 1.039 -0.2762 0.3187 2.0947 12412TIP3 OH293809 11.441 1.985 10.761 0.0970 -0.3481 0.0333 12412TIP3 H193810 11.516 2.043 10.752 0.8450 -1.2799 0.1771 12412TIP3 H293811 11.478 1.899 10.777 -1.0186 -0.6853 0.9532 12413TIP3 OH293812 6.494 11.033 8.254 0.6732 0.5684 -0.5567 12413TIP3 H193813 6.410 11.068 8.225 1.7566 1.9432 -2.2351 12413TIP3 H293814 6.474 10.944 8.283 -1.3651 0.9030 -0.7960 12414TIP3 OH293815 2.669 2.791 12.545 -0.2902 -0.1404 0.2523 12414TIP3 H193816 2.633 2.823 12.627 1.5238 0.5073 0.8636 12414TIP3 H293817 2.622 2.840 12.477 -0.4765 0.7478 1.0036 12415TIP3 OH293818 11.087 8.333 10.415 -0.0143 -0.0545 -0.0635 12415TIP3 H193819 11.153 8.397 10.388 1.6452 -0.9406 1.6076 12415TIP3 H293820 11.070 8.353 10.507 -2.1494 0.1459 -0.4457 12416TIP3 OH293821 6.187 2.043 0.777 0.2766 0.2416 -0.1591 12416TIP3 H193822 6.113 2.073 0.831 0.4031 -0.7582 0.6164 12416TIP3 H293823 6.201 1.952 0.805 -2.4046 -1.9731 -4.7704 12417TIP3 OH293824 5.513 1.082 1.685 0.1081 -0.4107 -0.5156 12417TIP3 H193825 5.582 1.068 1.750 1.4717 -2.0879 -2.2108 12417TIP3 H293826 5.533 1.168 1.648 -0.9161 0.7555 1.4327 12418TIP3 OH293827 10.430 6.865 11.049 0.2054 -0.5809 0.0170 12418TIP3 H193828 10.372 6.893 11.120 0.5813 1.0036 -0.2584 12418TIP3 H293829 10.450 6.946 11.002 0.5924 -1.4899 -1.4281 12419TIP3 OH293830 3.841 9.603 2.891 -0.0600 0.2183 -0.5254 12419TIP3 H193831 3.777 9.643 2.949 0.5336 0.8636 -0.3027 12419TIP3 H293832 3.921 9.653 2.905 1.1479 -1.9563 0.8761 12420TIP3 OH293833 5.449 2.853 4.632 0.2769 0.7335 0.2945 12420TIP3 H193834 5.397 2.843 4.552 0.6441 -0.3648 0.1685 12420TIP3 H293835 5.489 2.939 4.624 2.4194 -0.3230 -2.0145 12421TIP3 OH293836 10.212 0.300 13.528 -0.1720 0.4535 0.3862 12421TIP3 H193837 10.174 0.359 13.463 2.0687 0.7856 -0.7287 12421TIP3 H293838 10.200 0.213 13.490 2.1813 0.7161 -1.1940 12422TIP3 OH293839 5.855 10.626 0.632 -0.3122 0.3395 -0.3628 12422TIP3 H193840 5.787 10.566 0.664 -0.3529 1.0316 0.9151 12422TIP3 H293841 5.817 10.713 0.641 0.6120 0.7139 0.0400 12423TIP3 OH293842 4.383 1.717 3.919 0.2974 -0.1858 0.3068 12423TIP3 H193843 4.468 1.762 3.922 0.9103 -1.1327 -1.6286 12423TIP3 H293844 4.321 1.786 3.898 0.6062 0.4737 1.4734 12424TIP3 OH293845 9.231 6.611 12.931 0.2386 -0.5067 -0.1429 12424TIP3 H193846 9.287 6.567 12.868 0.5879 0.2671 -0.3831 12424TIP3 H293847 9.225 6.549 13.004 -1.4679 -2.1133 -1.5484 12425TIP3 OH293848 8.929 6.081 2.093 0.1151 0.2693 0.3163 12425TIP3 H193849 8.923 6.127 2.009 -1.2285 0.6940 0.6159 12425TIP3 H293850 8.928 6.151 2.158 0.5545 -0.0825 0.7033 12426TIP3 OH293851 0.397 10.930 13.206 0.2130 0.1209 0.6890 12426TIP3 H193852 0.437 10.892 13.284 0.2248 -0.7510 0.2704 12426TIP3 H293853 0.304 10.905 13.212 0.1075 0.5022 0.6845 12427TIP3 OH293854 6.219 1.980 11.243 0.1466 -0.3110 0.1465 12427TIP3 H193855 6.248 2.071 11.248 0.4320 -0.3612 -0.4879 12427TIP3 H293856 6.148 1.981 11.179 -0.8044 -0.3054 1.1788 12428TIP3 OH293857 7.043 11.208 3.061 0.0887 0.2101 0.2482 12428TIP3 H193858 7.007 11.238 3.144 -2.5768 -2.6382 0.3353 12428TIP3 H293859 7.005 11.266 2.995 -0.1299 0.7007 0.8071 12429TIP3 OH293860 10.490 6.805 10.477 -0.1911 0.3011 -0.4433 12429TIP3 H193861 10.517 6.757 10.399 0.0782 -0.1146 -0.0933 12429TIP3 H293862 10.406 6.845 10.452 -0.1563 0.0920 -0.9076 12430TIP3 OH293863 10.468 2.755 8.241 0.4941 -0.3540 -0.6317 12430TIP3 H193864 10.562 2.753 8.221 0.7958 -0.6149 0.7354 12430TIP3 H293865 10.444 2.847 8.233 0.9141 -0.2545 -0.7845 12431TIP3 OH293866 9.166 4.470 10.741 0.4173 -0.2039 -0.3199 12431TIP3 H193867 9.137 4.538 10.802 1.2008 0.8956 -1.1434 12431TIP3 H293868 9.260 4.461 10.758 0.6595 0.1712 -1.3949 12432TIP3 OH293869 4.665 5.685 12.650 0.1578 0.1564 0.1306 12432TIP3 H193870 4.569 5.685 12.652 0.1394 1.6468 1.1063 12432TIP3 H293871 4.690 5.671 12.741 0.8754 0.1452 -0.0645 12433TIP3 OH293872 11.300 0.616 12.164 0.0605 0.4167 -0.1667 12433TIP3 H193873 11.374 0.611 12.224 -0.4712 -1.5017 0.3934 12433TIP3 H293874 11.310 0.539 12.107 -1.6271 -0.0292 0.0972 12434TIP3 OH293875 3.840 3.711 1.445 0.2129 -0.2793 -0.4800 12434TIP3 H193876 3.757 3.746 1.477 0.4545 -0.9552 0.9433 12434TIP3 H293877 3.821 3.620 1.425 1.0084 -0.9393 1.5759 12435TIP3 OH293878 0.724 8.981 9.855 -0.1931 0.2489 0.2375 12435TIP3 H193879 0.652 8.927 9.888 -1.2806 1.1367 -0.5517 12435TIP3 H293880 0.707 9.068 9.892 -0.8779 1.0204 -1.7226 12436TIP3 OH293881 4.295 11.504 1.373 -0.0941 -0.3001 0.0438 12436TIP3 H193882 4.260 11.568 1.435 -0.9837 1.1728 -1.8840 12436TIP3 H293883 4.246 11.423 1.393 -0.2853 0.0965 1.2909 12437TIP3 OH293884 9.140 8.210 2.457 -0.0403 0.0598 0.1454 12437TIP3 H193885 9.148 8.204 2.552 1.0954 -2.0823 -0.0180 12437TIP3 H293886 9.067 8.152 2.435 0.4032 -0.3381 -0.3385 12438TIP3 OH293887 8.553 1.782 12.831 0.7008 -0.3618 0.0908 12438TIP3 H193888 8.499 1.717 12.877 -1.1810 1.0778 0.0506 12438TIP3 H293889 8.490 1.834 12.781 1.8155 2.8054 1.6862 12439TIP3 OH293890 7.477 4.922 9.194 -0.3765 0.4609 -0.4266 12439TIP3 H193891 7.553 4.971 9.225 -0.1094 -0.1912 -0.0382 12439TIP3 H293892 7.513 4.849 9.144 -0.7401 0.1594 -0.2623 12440TIP3 OH293893 4.648 7.153 11.468 -0.1744 0.3328 -0.7923 12440TIP3 H193894 4.738 7.118 11.466 -0.3230 -0.5309 2.3312 12440TIP3 H293895 4.595 7.083 11.429 0.3260 0.1625 -1.1883 12441TIP3 OH293896 5.440 3.062 11.852 0.1540 0.2923 -0.7976 12441TIP3 H193897 5.440 3.120 11.775 0.4278 -2.1895 -2.7863 12441TIP3 H293898 5.527 3.073 11.890 0.6853 0.2131 -1.9426 12442TIP3 OH293899 10.704 0.000 9.382 0.3646 -0.0964 0.0894 12442TIP3 H193900 10.730 0.087 9.351 -0.0903 0.0786 0.1880 12442TIP3 H293901 10.755 -0.061 9.328 0.2507 0.2198 -0.3796 12443TIP3 OH293902 2.819 3.241 10.294 -0.8496 0.4329 0.2447 12443TIP3 H193903 2.889 3.305 10.301 0.5766 -0.9957 -0.2016 12443TIP3 H293904 2.759 3.278 10.230 -0.2953 1.5121 0.3227 12444TIP3 OH293905 1.998 1.447 8.702 0.1744 0.0134 -0.0798 12444TIP3 H193906 2.052 1.395 8.763 0.5101 0.4471 -0.0012 12444TIP3 H293907 2.027 1.537 8.716 0.5320 0.0737 -1.1704 12445TIP3 OH293908 10.285 10.206 9.073 -0.2958 -0.5118 0.1957 12445TIP3 H193909 10.291 10.227 9.167 -1.5314 0.3166 0.1183 12445TIP3 H293910 10.197 10.169 9.063 0.2542 -1.6676 -0.4532 12446TIP3 OH293911 9.238 7.096 13.153 -0.1244 -0.1951 -0.1729 12446TIP3 H193912 9.163 7.113 13.095 -0.5854 -1.6453 -0.0253 12446TIP3 H293913 9.260 7.182 13.189 -0.3781 0.6049 -1.8199 12447TIP3 OH293914 1.199 8.790 0.088 -0.5980 -0.3760 0.3048 12447TIP3 H193915 1.111 8.752 0.091 -0.0185 -1.7337 0.3589 12447TIP3 H293916 1.249 8.731 0.032 0.7627 -0.6216 1.7236 12448TIP3 OH293917 6.841 5.052 9.336 -0.0572 0.5193 0.3880 12448TIP3 H193918 6.802 5.005 9.410 -1.9730 0.3995 -0.6269 12448TIP3 H293919 6.844 5.143 9.364 1.7137 0.1536 1.5665 12449TIP3 OH293920 1.947 5.893 9.232 0.1720 -0.4019 -0.5281 12449TIP3 H193921 1.996 5.825 9.277 0.0255 -0.8824 -1.0902 12449TIP3 H293922 1.923 5.855 9.147 -1.5501 -0.3692 -0.1093 12450TIP3 OH293923 0.860 3.988 12.428 -0.6533 0.0451 -0.0160 12450TIP3 H193924 0.878 4.080 12.446 -1.6275 0.0936 0.8166 12450TIP3 H293925 0.800 3.989 12.354 -1.0095 0.1050 0.2708 12451TIP3 OH293926 3.704 1.151 10.628 0.1347 0.2823 -0.3202 12451TIP3 H193927 3.794 1.153 10.660 -0.0227 0.6157 0.1130 12451TIP3 H293928 3.693 1.236 10.584 -0.5711 1.1124 1.3455 12452TIP3 OH293929 10.890 7.502 3.225 -0.0507 0.0106 -0.2299 12452TIP3 H193930 10.819 7.549 3.181 0.8389 -1.2862 -3.3635 12452TIP3 H293931 10.850 7.419 3.253 -0.0224 -0.3304 -1.1616 12453TIP3 OH293932 3.499 0.933 13.517 -0.1091 -0.0490 0.0128 12453TIP3 H193933 3.495 0.859 13.456 -0.8181 1.2447 -1.6275 12453TIP3 H293934 3.587 0.931 13.553 -0.1428 -1.7166 0.0867 12454TIP3 OH293935 9.697 5.120 10.825 0.0977 0.0527 -0.2358 12454TIP3 H193936 9.636 5.115 10.898 0.3263 -0.4183 -0.0754 12454TIP3 H293937 9.766 5.058 10.846 -0.1877 -0.6138 -1.1731 12455TIP3 OH293938 5.366 4.563 12.922 -0.4571 -0.0962 0.1357 12455TIP3 H193939 5.455 4.588 12.947 -0.7768 0.6014 0.6202 12455TIP3 H293940 5.346 4.488 12.977 1.0943 -2.5973 -2.4352 12456TIP3 OH293941 7.243 0.393 12.634 -0.3775 0.0090 0.0515 12456TIP3 H193942 7.160 0.353 12.662 -0.0372 -0.3961 0.5055 12456TIP3 H293943 7.226 0.422 12.545 -0.5474 -1.4540 -0.4269 12457TIP3 OH293944 11.272 4.680 11.296 0.1338 -0.1983 0.0444 12457TIP3 H193945 11.304 4.761 11.256 1.3815 0.6146 2.4900 12457TIP3 H293946 11.182 4.672 11.264 0.5188 1.2362 -1.5624 12458TIP3 OH293947 4.266 0.444 4.117 -0.0428 -0.0264 0.5472 12458TIP3 H193948 4.196 0.436 4.182 0.8035 0.2387 1.5102 12458TIP3 H293949 4.220 0.443 4.032 -1.0198 -2.3539 1.0299 12459TIP3 OH293950 6.649 4.526 9.766 -0.3668 0.3722 -0.1688 12459TIP3 H193951 6.655 4.608 9.815 2.1015 1.6590 -2.3819 12459TIP3 H293952 6.668 4.458 9.831 1.5300 1.8985 0.9929 12460TIP3 OH293953 11.516 1.519 10.956 0.7081 -0.4814 -0.5155 12460TIP3 H193954 11.525 1.614 10.950 0.4685 -0.5421 -2.1318 12460TIP3 H293955 11.564 1.495 11.036 0.4964 1.0152 0.0889 12461TIP3 OH293956 6.334 10.485 12.518 -0.1107 0.0340 -0.7037 12461TIP3 H193957 6.349 10.453 12.607 0.8025 2.4649 0.0939 12461TIP3 H293958 6.263 10.430 12.485 -1.3075 -0.1854 1.9637 12462TIP3 OH293959 1.206 5.376 8.307 -0.4825 0.2824 -0.5156 12462TIP3 H193960 1.292 5.418 8.311 -0.2652 -0.2053 0.3002 12462TIP3 H293961 1.187 5.354 8.398 -0.1774 -2.1486 -0.9736 12463TIP3 OH293962 9.627 11.292 12.466 0.5100 0.3085 -0.7585 12463TIP3 H193963 9.615 11.387 12.473 -0.4914 0.0895 1.2251 12463TIP3 H293964 9.554 11.255 12.515 0.6460 -1.5237 -1.8395 12464TIP3 OH293965 8.557 5.908 10.314 -0.3855 -0.0589 -0.1934 12464TIP3 H193966 8.493 5.891 10.245 -0.6817 0.5151 -0.0691 12464TIP3 H293967 8.634 5.943 10.268 -1.6631 3.2966 -0.0340 12465TIP3 OH293968 0.325 8.860 3.895 -0.5116 -1.2272 0.4711 12465TIP3 H193969 0.233 8.881 3.913 -0.7299 1.6391 -2.8201 12465TIP3 H293970 0.327 8.843 3.801 2.6858 2.0432 -0.2787 12466TIP3 OH293971 1.762 11.230 12.125 0.2119 -0.9283 0.2030 12466TIP3 H193972 1.799 11.271 12.048 -1.0946 0.1111 0.0936 12466TIP3 H293973 1.728 11.146 12.094 1.9225 -1.6688 0.2081 12467TIP3 OH293974 10.865 0.263 3.594 -0.7366 -0.0013 0.4159 12467TIP3 H193975 10.903 0.211 3.664 0.7617 0.0093 -0.3520 12467TIP3 H293976 10.935 0.323 3.568 -1.1370 -0.2258 -1.2982 12468TIP3 OH293977 0.455 3.186 9.151 -0.0221 0.0136 -0.3614 12468TIP3 H193978 0.393 3.229 9.092 -0.4084 1.1425 0.8439 12468TIP3 H293979 0.513 3.137 9.092 -0.2538 1.2779 -1.6975 12469TIP3 OH293980 0.727 4.540 9.860 0.2528 0.0459 0.2719 12469TIP3 H193981 0.632 4.526 9.860 -0.1920 2.5744 -1.0988 12469TIP3 H293982 0.738 4.631 9.888 2.2003 0.1580 -0.6996 12470TIP3 OH293983 7.132 5.348 11.695 0.3273 0.2525 0.1585 12470TIP3 H193984 7.110 5.375 11.784 0.1015 0.0943 0.1513 12470TIP3 H293985 7.106 5.421 11.640 0.6311 0.4241 0.2396 12471TIP3 OH293986 5.683 0.919 10.020 0.0621 -0.2262 -0.2992 12471TIP3 H193987 5.748 0.874 10.074 -1.6608 -2.1813 0.2820 12471TIP3 H293988 5.733 0.986 9.974 2.1317 -0.3991 1.5150 12472TIP3 OH293989 11.245 9.048 11.507 -0.3815 0.3649 -0.1889 12472TIP3 H193990 11.234 9.064 11.601 -0.7818 -3.2026 0.5116 12472TIP3 H293991 11.162 9.076 11.468 -1.5949 -1.2591 1.0974 12473TIP3 OH293992 7.770 3.960 12.099 -0.3431 0.0048 0.4862 12473TIP3 H193993 7.765 3.880 12.046 0.5968 1.5377 -2.1506 12473TIP3 H293994 7.863 3.984 12.096 -0.8507 2.0652 -0.3076 12474TIP3 OH293995 10.003 2.802 12.442 0.2312 -0.6133 -0.0021 12474TIP3 H193996 10.061 2.855 12.498 0.8014 1.2321 -2.1839 12474TIP3 H293997 9.925 2.787 12.495 0.4498 1.6664 1.0806 12475TIP3 OH293998 8.028 8.341 13.174 0.5251 -0.0212 0.2369 12475TIP3 H193999 8.040 8.247 13.185 0.0084 0.1483 2.9360 12475TIP3 H294000 7.941 8.358 13.212 1.9904 1.9435 3.0353 12476TIP3 OH294001 1.989 9.937 11.460 0.2012 -0.2073 0.0270 12476TIP3 H194002 1.969 10.008 11.398 -3.5701 -2.1333 -1.2999 12476TIP3 H294003 1.964 9.972 11.545 2.6047 1.4587 0.1365 12477TIP3 OH294004 0.663 2.393 9.050 -0.1418 0.4424 -0.4827 12477TIP3 H194005 0.584 2.349 9.082 1.0125 -0.8348 0.7208 12477TIP3 H294006 0.685 2.348 8.969 2.7492 -3.6291 2.1705 12478TIP3 OH294007 2.104 1.596 9.523 -0.1646 0.4241 0.2771 12478TIP3 H194008 2.143 1.604 9.436 0.8832 0.2674 0.7135 12478TIP3 H294009 2.048 1.673 9.531 -0.4417 0.3280 -0.6135 12479TIP3 OH294010 8.046 11.657 0.749 -0.4835 0.9104 -0.8023 12479TIP3 H194011 7.967 11.604 0.738 -0.2128 0.3094 0.0645 12479TIP3 H294012 8.098 11.610 0.814 -0.9374 3.0343 1.2264 12480TIP3 OH294013 1.390 1.155 11.987 0.7329 -0.7679 0.4980 12480TIP3 H194014 1.333 1.136 11.913 1.2281 -0.4636 0.0316 12480TIP3 H294015 1.367 1.088 12.052 0.4484 -1.1771 -0.0099 12481TIP3 OH294016 5.147 4.366 0.086 0.6414 0.6038 0.6624 12481TIP3 H194017 5.127 4.273 0.076 0.7429 0.7743 -1.5918 12481TIP3 H294018 5.242 4.371 0.081 0.6876 0.7722 1.5583 12482TIP3 OH294019 11.256 10.596 4.320 -0.4927 0.0357 0.0663 12482TIP3 H194020 11.206 10.610 4.239 -1.3655 -0.7638 0.4555 12482TIP3 H294021 11.193 10.610 4.390 0.3862 1.2424 0.6514 12483TIP3 OH294022 9.846 6.727 13.364 0.3399 0.6926 0.1897 12483TIP3 H194023 9.924 6.783 13.366 0.4921 0.5314 2.5250 12483TIP3 H294024 9.781 6.775 13.416 0.0754 -0.6908 1.2117 12484TIP3 OH294025 10.903 7.236 8.541 0.2417 0.1002 -0.5874 12484TIP3 H194026 10.810 7.247 8.522 0.1667 -1.2600 -1.1017 12484TIP3 H294027 10.919 7.293 8.616 -1.2711 -0.5550 0.2617 12485TIP3 OH294028 11.253 6.268 12.652 0.5407 -0.1333 0.2433 12485TIP3 H194029 11.169 6.276 12.606 1.7981 1.0664 -2.0302 12485TIP3 H294030 11.301 6.203 12.601 0.7002 -1.5087 2.0785 12486TIP3 OH294031 11.230 7.542 11.190 -0.3375 0.1041 -0.1767 12486TIP3 H194032 11.211 7.450 11.173 -0.4741 0.3555 -1.4864 12486TIP3 H294033 11.325 7.545 11.204 -0.4908 -0.3987 1.2059 12487TIP3 OH294034 10.906 2.272 10.140 1.1550 -0.1609 -0.0255 12487TIP3 H194035 10.960 2.199 10.170 0.7171 -0.6462 -0.3971 12487TIP3 H294036 10.835 2.277 10.204 0.7732 -0.5481 -0.4150 12488TIP3 OH294037 4.493 10.678 1.958 -0.5205 0.0492 -0.0946 12488TIP3 H194038 4.476 10.645 2.047 0.2539 -0.8701 -0.2835 12488TIP3 H294039 4.533 10.605 1.912 -1.6270 0.2546 -1.4615 12489TIP3 OH294040 2.026 2.940 12.712 0.8219 0.6523 -0.5165 12489TIP3 H194041 2.095 2.873 12.719 -0.1275 -0.1918 1.9112 12489TIP3 H294042 2.063 3.017 12.755 0.3994 0.2681 0.5869 12490TIP3 OH294043 8.498 6.501 13.180 -0.1785 0.3395 0.1602 12490TIP3 H194044 8.411 6.462 13.187 -0.0032 0.0755 0.9048 12490TIP3 H294045 8.541 6.480 13.262 -0.3560 2.8301 0.9899 12491TIP3 OH294046 9.233 5.062 13.008 -0.2924 -0.8782 0.7173 12491TIP3 H194047 9.252 5.049 13.101 0.5996 -2.3000 0.3691 12491TIP3 H294048 9.149 5.018 12.994 -0.4838 -0.5636 0.8673 12492TIP3 OH294049 7.164 11.033 1.440 0.3693 -0.2965 -0.0959 12492TIP3 H194050 7.114 11.012 1.361 -0.2488 -1.3242 0.5359 12492TIP3 H294051 7.134 11.120 1.465 -1.1424 -0.8870 0.2704 12493TIP3 OH294052 2.696 1.682 12.948 -0.3719 -0.5062 0.3902 12493TIP3 H194053 2.700 1.774 12.973 -0.1750 0.1202 -1.7804 12493TIP3 H294054 2.603 1.665 12.932 -0.1497 0.1227 -1.8468 12494TIP3 OH294055 4.822 9.952 12.313 0.3369 -0.1027 0.0970 12494TIP3 H194056 4.733 9.983 12.298 -0.4162 -0.8623 2.4898 12494TIP3 H294057 4.824 9.864 12.274 0.5939 0.5210 -1.3709 12495TIP3 OH294058 3.017 2.073 11.293 0.0514 -0.4232 0.2809 12495TIP3 H194059 2.986 2.014 11.361 0.3709 0.1283 0.9166 12495TIP3 H294060 2.961 2.054 11.218 -1.0556 -0.2627 1.0401 12496TIP3 OH294061 9.231 4.322 11.854 0.0450 0.0986 0.2083 12496TIP3 H194062 9.300 4.364 11.906 -1.3216 1.1944 1.2189 12496TIP3 H294063 9.164 4.390 11.844 -0.9242 -0.9417 -0.7126 12497TIP3 OH294064 4.265 4.176 11.931 0.0275 0.3093 -0.0331 12497TIP3 H194065 4.359 4.193 11.929 0.3766 -1.2885 0.5299 12497TIP3 H294066 4.259 4.083 11.953 -1.6062 -0.5454 -3.3760 12498TIP3 OH294067 8.967 6.608 13.319 -0.7351 -0.0922 -0.1315 12498TIP3 H194068 9.018 6.637 13.243 -1.4518 0.5580 -0.3781 12498TIP3 H294069 8.915 6.535 13.286 -2.0259 1.0108 -0.6589 12499TIP3 OH294070 9.437 5.325 2.069 0.1169 0.1320 -0.3011 12499TIP3 H194071 9.505 5.347 2.005 0.9362 -0.2299 0.4140 12499TIP3 H294072 9.391 5.250 2.032 0.4917 0.0158 -0.5384 12500TIP3 OH294073 9.573 6.403 0.919 0.2538 0.1664 -0.2920 12500TIP3 H194074 9.635 6.363 0.858 -0.7761 -1.0004 -0.6080 12500TIP3 H294075 9.594 6.497 0.915 -0.4960 0.3173 -3.3200 12501TIP3 OH294076 11.347 4.216 9.583 0.2646 0.0809 -0.4510 12501TIP3 H194077 11.323 4.179 9.668 0.4748 -1.6014 -1.1009 12501TIP3 H294078 11.354 4.310 9.600 -1.4997 0.0170 0.9770 12502TIP3 OH294079 1.694 1.155 2.439 -0.1593 -0.1861 -0.4364 12502TIP3 H194080 1.730 1.108 2.514 0.3905 -0.6008 -0.9585 12502TIP3 H294081 1.752 1.230 2.427 0.2400 -0.5738 -0.9590 12503TIP3 OH294082 11.531 1.631 11.994 0.0302 -0.0589 -0.1792 12503TIP3 H194083 11.551 1.538 11.991 -0.4448 -0.1579 -0.4824 12503TIP3 H294084 11.495 1.646 12.081 0.0391 -0.1724 -0.1568 12504TIP3 OH294085 8.025 11.587 8.467 -0.6254 -0.3881 0.0199 12504TIP3 H194086 8.074 11.505 8.472 0.1603 0.0360 -0.4991 12504TIP3 H294087 7.938 11.560 8.438 -1.4163 -1.4001 2.9738 12505TIP3 OH294088 4.582 1.604 2.347 -0.1359 -0.0024 0.4876 12505TIP3 H194089 4.599 1.516 2.379 0.6069 0.2627 0.8531 12505TIP3 H294090 4.652 1.657 2.385 -0.3105 0.6597 -0.0937 12506TIP3 OH294091 11.503 7.225 13.502 0.2751 0.1058 -0.2599 12506TIP3 H194092 11.436 7.237 13.570 -0.3748 -0.0434 -0.8579 12506TIP3 H294093 11.453 7.219 13.420 0.9042 -1.5933 -0.5525 12507TIP3 OH294094 0.050 10.249 0.237 -0.0223 0.3342 -0.2618 12507TIP3 H194095 0.123 10.198 0.272 -1.2691 -1.0423 0.4513 12507TIP3 H294096 0.062 10.248 0.143 1.8115 1.6330 -0.1051 12508TIP3 OH294097 3.269 5.141 2.249 0.1071 -0.5378 0.0219 12508TIP3 H194098 3.287 5.081 2.321 -3.1764 -1.6464 0.0791 12508TIP3 H294099 3.272 5.228 2.290 -1.4663 -1.1311 1.5146 12509TIP3 OH294100 11.604 8.373 11.778 0.6088 -0.0139 0.2228 12509TIP3 H194101 11.551 8.397 11.703 1.0145 -0.9166 -0.3670 12509TIP3 H294102 11.586 8.280 11.792 0.5817 0.1229 1.2147 12510TIP3 OH294103 9.977 3.960 8.634 -0.2637 -0.7324 -0.3535 12510TIP3 H194104 10.059 3.997 8.600 0.1741 -1.0074 0.3728 12510TIP3 H294105 9.944 3.904 8.563 -0.1589 -0.1158 -0.8920 12511TIP3 OH294106 2.385 11.511 2.241 -0.5343 -0.1975 -0.0676 12511TIP3 H194107 2.342 11.513 2.327 -0.0159 -2.0765 0.2707 12511TIP3 H294108 2.313 11.513 2.178 -0.9265 0.9460 0.3814 12512TIP3 OH294109 7.302 7.962 8.958 -0.4547 -0.1267 0.0080 12512TIP3 H194110 7.382 7.962 8.906 -0.5422 -1.7217 -0.1689 12512TIP3 H294111 7.324 7.909 9.035 -0.4205 1.9275 1.4998 12513TIP3 OH294112 10.716 3.841 12.584 -0.3895 -0.2050 0.3625 12513TIP3 H194113 10.699 3.909 12.649 -2.8587 -0.7714 0.4453 12513TIP3 H294114 10.637 3.785 12.588 0.9069 -2.2321 -0.7012 12514TIP3 OH294115 5.079 8.634 10.175 -0.3112 -0.2109 0.4565 12514TIP3 H194116 5.008 8.577 10.206 0.7329 -1.3991 0.7205 12514TIP3 H294117 5.092 8.608 10.084 0.0216 -0.2324 0.5110 12515TIP3 OH294118 11.114 9.514 9.713 -0.0187 -0.5992 -0.1059 12515TIP3 H194119 11.137 9.427 9.743 1.8754 -0.4389 -0.9862 12515TIP3 H294120 11.142 9.517 9.621 0.5017 1.0986 0.0677 12516TIP3 OH294121 0.217 8.147 9.436 0.5363 0.3548 0.2172 12516TIP3 H194122 0.298 8.197 9.449 -0.1623 1.5432 0.1543 12516TIP3 H294123 0.199 8.154 9.342 0.6292 -0.3484 0.1408 12517TIP3 OH294124 9.542 5.664 8.913 0.2878 -0.5072 -0.1084 12517TIP3 H194125 9.532 5.753 8.947 1.0477 -1.0228 1.5822 12517TIP3 H294126 9.568 5.612 8.989 -0.1020 -2.1820 -1.0625 12518TIP3 OH294127 9.696 1.863 10.011 0.0041 -0.5050 0.1196 12518TIP3 H194128 9.690 1.768 10.015 -2.3724 -0.4928 -0.9972 12518TIP3 H294129 9.670 1.893 10.098 -1.3053 -0.9060 -0.0976 12519TIP3 OH294130 7.011 5.058 1.591 -0.5502 -0.2059 -0.5030 12519TIP3 H194131 6.978 4.968 1.584 2.0986 -1.2225 -1.1392 12519TIP3 H294132 7.026 5.071 1.685 -1.5225 -0.1851 -0.3446 12520TIP3 OH294133 0.837 5.410 12.771 -0.4746 -0.2346 0.0700 12520TIP3 H194134 0.803 5.349 12.705 0.1480 -0.2014 -0.2875 12520TIP3 H294135 0.827 5.497 12.731 -2.2855 0.0173 0.9710 12521TIP3 OH294136 5.723 0.986 0.611 -0.3359 0.2333 -0.2318 12521TIP3 H194137 5.730 0.927 0.686 -3.3498 0.2719 0.2205 12521TIP3 H294138 5.813 1.013 0.593 0.7739 -1.8281 1.6833 12522TIP3 OH294139 2.883 9.836 10.936 -0.1956 -0.2055 -0.1467 12522TIP3 H194140 2.841 9.755 10.962 0.4311 -0.1620 1.0457 12522TIP3 H294141 2.948 9.853 11.004 -0.2694 1.2615 -0.4050 12523TIP3 OH294142 5.412 4.597 0.354 0.7660 0.2280 0.4404 12523TIP3 H194143 5.469 4.587 0.431 -1.8930 1.6815 2.7897 12523TIP3 H294144 5.382 4.509 0.335 0.1685 -0.0085 2.2361 12524TIP3 OH294145 5.138 10.875 9.361 0.0190 -0.0899 0.4453 12524TIP3 H194146 5.194 10.897 9.435 0.7557 -0.0750 -0.1031 12524TIP3 H294147 5.198 10.864 9.287 -0.6927 -0.1603 -0.1437 12525TIP3 OH294148 1.910 5.580 10.712 -0.1413 0.0384 -0.7500 12525TIP3 H194149 1.816 5.593 10.699 -0.0185 0.7171 -1.0143 12525TIP3 H294150 1.943 5.666 10.737 -0.1807 -0.9435 3.3025 12526TIP3 OH294151 8.242 6.420 11.584 0.3393 0.0769 0.5992 12526TIP3 H194152 8.335 6.400 11.588 0.6563 1.2482 -0.4821 12526TIP3 H294153 8.218 6.443 11.674 0.9154 -0.8908 1.0184 12527TIP3 OH294154 5.070 9.842 2.975 0.3698 0.1425 0.5154 12527TIP3 H194155 5.073 9.772 3.039 0.4985 0.9441 1.4100 12527TIP3 H294156 4.990 9.827 2.926 -0.3744 0.2047 1.6757 12528TIP3 OH294157 10.511 4.866 10.031 -0.0735 -0.0237 -0.0499 12528TIP3 H194158 10.494 4.915 9.950 -0.8935 -0.3009 -0.0579 12528TIP3 H294159 10.557 4.928 10.088 2.9217 -0.5950 -1.6347 12529TIP3 OH294160 4.272 3.897 2.526 -0.5839 -0.3107 0.2440 12529TIP3 H194161 4.277 3.958 2.600 -0.4165 0.4683 -0.4001 12529TIP3 H294162 4.249 3.813 2.566 3.2189 -0.8578 1.7348 12530TIP3 OH294163 0.462 8.993 2.016 1.0230 -1.0030 0.0004 12530TIP3 H194164 0.509 9.071 1.989 1.4304 -0.8779 1.0180 12530TIP3 H294165 0.483 8.983 2.109 0.9523 -2.2997 -0.0989 12531TIP3 OH294166 3.400 10.253 2.932 -0.4293 -0.3587 0.1810 12531TIP3 H194167 3.330 10.189 2.938 -0.1668 -1.1560 -3.2170 12531TIP3 H294168 3.374 10.323 2.992 -3.7762 -0.9545 -0.3843 12532TIP3 OH294169 9.874 1.467 9.882 -0.1764 -0.0737 0.4319 12532TIP3 H194170 9.876 1.378 9.916 2.5553 -0.2263 0.1097 12532TIP3 H294171 9.809 1.512 9.936 -2.7256 -2.5170 -0.3360 12533TIP3 OH294172 9.096 5.369 8.930 -0.2583 -0.9024 0.4438 12533TIP3 H194173 9.102 5.383 8.836 0.9885 -1.6249 0.3958 12533TIP3 H294174 9.024 5.307 8.941 -2.5232 1.4957 0.2674 12534TIP3 OH294175 1.194 5.573 12.441 0.7573 -0.0113 0.0311 12534TIP3 H194176 1.202 5.545 12.350 0.9239 -1.2221 0.3924 12534TIP3 H294177 1.100 5.592 12.452 1.0405 2.2487 -0.9365 12535TIP3 OH294178 10.512 4.704 12.013 0.4328 0.0704 -0.0514 12535TIP3 H194179 10.432 4.756 12.001 -1.3808 -2.1131 1.7057 12535TIP3 H294180 10.540 4.724 12.102 0.7056 -0.6235 0.0227 12536TIP3 OH294181 5.025 0.608 11.693 -0.0688 -0.0467 0.2176 12536TIP3 H194182 4.963 0.672 11.658 1.0462 1.8956 1.5818 12536TIP3 H294183 5.004 0.526 11.647 -2.5293 0.9074 -0.5342 12537TIP3 OH294184 1.862 3.449 11.501 -0.0145 0.5122 -0.0138 12537TIP3 H194185 1.847 3.542 11.487 0.0938 0.5732 0.2525 12537TIP3 H294186 1.783 3.406 11.469 -1.2683 0.8990 2.2805 12538TIP3 OH294187 8.145 3.450 8.957 0.7924 -0.3098 -0.0991 12538TIP3 H194188 8.123 3.418 9.044 1.2368 -1.0415 -0.2459 12538TIP3 H294189 8.231 3.412 8.939 1.5937 1.4095 -0.0739 12539TIP3 OH294190 10.945 6.392 9.630 -0.0322 0.6130 -0.1120 12539TIP3 H194191 10.927 6.416 9.539 -0.0042 -0.7680 -0.5033 12539TIP3 H294192 11.037 6.365 9.630 -0.1870 0.0558 0.1850 12540TIP3 OH294193 8.015 10.838 11.713 -0.4107 0.2360 0.1031 12540TIP3 H194194 8.077 10.765 11.708 0.2292 0.6840 1.0432 12540TIP3 H294195 7.989 10.840 11.805 0.3269 1.7707 0.3108 12541TIP3 OH294196 9.654 8.814 3.055 0.1557 -0.4382 0.5480 12541TIP3 H194197 9.685 8.729 3.085 1.6444 -0.4582 -0.9078 12541TIP3 H294198 9.731 8.856 3.017 -0.8393 1.0270 0.0402 12542TIP3 OH294199 9.535 4.361 13.581 -0.1874 0.0174 0.7384 12542TIP3 H194200 9.529 4.405 13.496 2.6445 -0.2814 0.2904 12542TIP3 H294201 9.549 4.269 13.559 -2.2395 -0.5609 1.6289 12543TIP3 OH294202 5.371 4.626 1.443 -0.1495 0.1514 0.3510 12543TIP3 H194203 5.396 4.575 1.366 -2.4477 -0.2111 -0.2130 12543TIP3 H294204 5.368 4.561 1.514 -1.6125 -0.2588 -0.0561 12544TIP3 OH294205 0.947 7.240 1.343 0.4309 -0.7578 -0.2897 12544TIP3 H194206 0.854 7.235 1.318 0.6183 -2.2105 -0.8026 12544TIP3 H294207 0.946 7.226 1.438 0.1028 -0.4562 -0.2458 12545TIP3 OH294208 2.799 8.890 13.492 -0.4773 -0.6464 -0.2727 12545TIP3 H194209 2.878 8.851 13.530 0.0107 0.5115 -0.0662 12545TIP3 H294210 2.776 8.960 13.552 -0.7572 0.0370 -1.1649 12546TIP3 OH294211 1.626 5.683 11.492 -0.2891 0.4621 0.0243 12546TIP3 H194212 1.588 5.739 11.560 -1.2399 1.8078 -1.5405 12546TIP3 H294213 1.551 5.637 11.455 0.2908 -0.6721 0.2294 12547TIP3 OH294214 10.169 9.804 11.578 0.2976 -0.2265 -0.1743 12547TIP3 H194215 10.086 9.759 11.593 -0.9283 1.7461 -0.7896 12547TIP3 H294216 10.168 9.878 11.639 1.0528 0.5023 -1.0213 12548TIP3 OH294217 11.536 3.155 4.649 0.3522 0.5090 -0.2168 12548TIP3 H194218 11.539 3.065 4.680 0.5352 1.0069 1.2768 12548TIP3 H294219 11.509 3.206 4.725 0.2870 1.7258 -1.0263 12549TIP3 OH294220 7.018 3.199 1.119 -0.4130 -0.5742 -0.0795 12549TIP3 H194221 7.002 3.285 1.156 -2.9800 -1.1807 0.4131 12549TIP3 H294222 6.987 3.206 1.028 -1.3765 -1.1467 0.1888 12550TIP3 OH294223 9.849 1.835 13.227 -0.4989 -0.2710 0.0212 12550TIP3 H194224 9.796 1.755 13.232 -2.1447 0.7713 0.0058 12550TIP3 H294225 9.864 1.847 13.133 -0.4089 -0.4598 0.0102 12551TIP3 OH294226 9.483 2.011 1.257 -0.1597 0.2176 -0.3320 12551TIP3 H194227 9.472 2.106 1.270 1.1142 0.1464 1.5848 12551TIP3 H294228 9.420 1.990 1.188 -1.1491 2.2913 -0.1655 12552TIP3 OH294229 3.699 10.377 1.488 -0.4794 0.3173 -0.3772 12552TIP3 H194230 3.715 10.472 1.484 1.3634 0.0575 -0.2042 12552TIP3 H294231 3.682 10.360 1.581 -1.7852 0.5826 -0.5444 12553TIP3 OH294232 1.030 3.630 1.207 -0.1674 -0.3336 0.5242 12553TIP3 H194233 0.966 3.567 1.240 1.6321 -3.4591 -1.3889 12553TIP3 H294234 1.111 3.608 1.253 0.7839 -0.2480 -1.0246 12554TIP3 OH294235 7.431 9.971 9.374 0.0714 0.1023 0.1362 12554TIP3 H194236 7.485 9.939 9.447 -0.1239 0.9921 0.6811 12554TIP3 H294237 7.368 10.030 9.415 -0.6554 -0.1228 -0.6379 12555TIP3 OH294238 1.074 3.196 0.842 -0.6991 -0.3689 0.1604 12555TIP3 H194239 1.109 3.265 0.787 -0.4501 -0.4423 0.2260 12555TIP3 H294240 1.147 3.170 0.898 -0.8057 -0.6462 0.1743 12556TIP3 OH294241 5.156 7.459 13.514 0.0842 0.2344 0.1734 12556TIP3 H194242 5.150 7.502 13.599 -0.2227 1.7518 -0.5776 12556TIP3 H294243 5.249 7.441 13.502 0.3358 1.5084 0.1340 12557TIP3 OH294244 5.116 4.292 0.986 -0.0608 -0.5954 -0.4939 12557TIP3 H194245 5.098 4.237 1.062 0.2056 0.5196 0.3872 12557TIP3 H294246 5.199 4.336 1.006 -0.3993 0.3314 -1.0660 12558TIP3 OH294247 7.900 9.104 13.238 0.7422 -0.2938 0.2851 12558TIP3 H194248 7.846 9.077 13.312 0.8386 -3.3817 -0.6189 12558TIP3 H294249 7.855 9.070 13.161 2.5245 -0.5075 -0.7286 12559TIP3 OH294250 7.885 2.967 10.134 -0.0459 0.8736 0.3490 12559TIP3 H194251 7.947 2.895 10.147 -0.2970 0.5319 -0.2939 12559TIP3 H294252 7.906 3.030 10.203 1.5525 1.1392 -0.3360 12560TIP3 OH294253 8.762 3.561 10.948 -0.4537 0.1830 0.1624 12560TIP3 H194254 8.761 3.523 10.860 -1.3809 -0.4603 0.4284 12560TIP3 H294255 8.817 3.638 10.940 -0.4514 0.0888 -0.9683 12561TIP3 OH294256 9.017 2.747 2.260 -0.4780 0.0299 0.0315 12561TIP3 H194257 8.985 2.666 2.220 0.4447 0.2779 -1.2599 12561TIP3 H294258 9.094 2.719 2.311 -0.3518 0.0530 -0.1482 12562TIP3 OH294259 2.159 6.824 9.861 0.2842 0.1009 -0.1042 12562TIP3 H194260 2.082 6.881 9.859 0.9966 1.1525 1.2595 12562TIP3 H294261 2.190 6.829 9.952 0.6319 -2.1257 -0.0435 12563TIP3 OH294262 8.611 10.211 9.832 -0.4674 -0.1898 -0.6610 12563TIP3 H194263 8.540 10.154 9.858 -1.9438 0.6603 -2.5520 12563TIP3 H294264 8.626 10.268 9.907 -2.7050 0.4584 -0.6600 12564TIP3 OH294265 3.394 4.363 4.634 0.6641 0.5574 0.5141 12564TIP3 H194266 3.381 4.280 4.588 -0.5725 1.0687 -0.1068 12564TIP3 H294267 3.392 4.341 4.727 1.6179 -0.2735 0.3510 12565TIP3 OH294268 9.832 9.565 11.229 -0.0861 0.2052 -0.3185 12565TIP3 H194269 9.920 9.566 11.266 0.3492 -1.7064 -1.1772 12565TIP3 H294270 9.831 9.489 11.171 -2.5659 -0.3568 0.3192 12566TIP3 OH294271 9.599 0.990 8.894 0.4292 -0.2006 0.0565 12566TIP3 H194272 9.603 0.959 8.803 0.0811 -1.9000 0.5839 12566TIP3 H294273 9.548 1.071 8.890 -2.8849 -2.1626 -0.8496 12567TIP3 OH294274 3.254 11.282 11.003 0.4841 -0.0031 0.0111 12567TIP3 H194275 3.262 11.368 10.961 -0.6002 0.8418 1.4360 12567TIP3 H294276 3.221 11.301 11.091 0.1919 -1.8886 0.3574 12568TIP3 OH294277 8.259 0.415 0.997 -0.4467 0.8196 -0.0549 12568TIP3 H194278 8.291 0.494 1.042 -0.3534 1.4934 -1.2660 12568TIP3 H294279 8.326 0.397 0.930 -0.2150 -0.5905 0.5156 12569TIP3 OH294280 7.084 9.435 11.621 0.0047 -0.5277 0.2929 12569TIP3 H194281 7.155 9.467 11.677 -0.8175 -0.7932 1.5181 12569TIP3 H294282 7.005 9.444 11.674 -1.0533 0.6983 -1.4105 12570TIP3 OH294283 7.586 2.980 2.410 -0.7238 0.2313 -0.3678 12570TIP3 H194284 7.642 2.920 2.360 -1.8960 -0.3530 -1.0417 12570TIP3 H294285 7.601 3.066 2.371 2.9872 1.0411 2.2987 12571TIP3 OH294286 0.858 9.301 2.163 0.7320 -0.4915 0.8391 12571TIP3 H194287 0.918 9.301 2.088 -1.6091 -1.3623 -1.1712 12571TIP3 H294288 0.866 9.389 2.200 0.5672 0.6765 -1.6809 12572TIP3 OH294289 10.383 1.089 9.714 0.6166 -0.0385 -0.7694 12572TIP3 H194290 10.308 1.112 9.768 1.3043 0.6472 -0.0847 12572TIP3 H294291 10.412 1.004 9.748 0.5083 -0.0310 -0.6574 12573TIP3 OH294292 11.031 7.141 11.358 0.5482 -0.8245 0.1835 12573TIP3 H194293 10.951 7.178 11.395 0.1007 -0.3924 -1.1372 12573TIP3 H294294 11.085 7.119 11.434 -0.9644 -1.4789 1.1205 12574TIP3 OH294295 1.777 3.871 1.395 -0.0159 0.2658 0.0264 12574TIP3 H194296 1.688 3.874 1.360 0.3948 1.7285 -1.0217 12574TIP3 H294297 1.826 3.817 1.333 -0.2889 -1.0705 0.9477 12575TIP3 OH294298 5.359 0.959 2.421 -0.0096 -0.6300 0.7020 12575TIP3 H194299 5.378 0.969 2.515 -0.8679 -1.3342 0.9743 12575TIP3 H294300 5.444 0.950 2.380 0.4679 1.1153 1.2198 12576TIP3 OH294301 3.044 5.529 2.187 -0.1480 0.1658 0.7491 12576TIP3 H194302 2.952 5.520 2.163 -0.0390 0.2245 0.2862 12576TIP3 H294303 3.053 5.482 2.270 -0.4768 -0.3314 0.5074 12577TIP3 OH294304 1.391 10.269 11.947 0.0952 -0.3311 0.3899 12577TIP3 H194305 1.344 10.310 12.020 -1.1093 1.4451 -1.2581 12577TIP3 H294306 1.470 10.322 11.936 -0.5240 0.4540 -0.5433 12578TIP3 OH294307 5.495 3.489 10.721 0.0328 0.8943 0.0076 12578TIP3 H194308 5.417 3.537 10.694 -0.0195 1.4006 1.0174 12578TIP3 H294309 5.463 3.423 10.783 0.5995 2.4294 2.0542 12579TIP3 OH294310 1.593 2.167 10.843 0.1451 -0.0363 -0.1237 12579TIP3 H194311 1.508 2.180 10.884 -0.3751 1.6223 -1.6134 12579TIP3 H294312 1.596 2.230 10.772 2.5334 -0.2269 -0.2915 12580TIP3 OH294313 1.205 0.469 0.727 -0.5206 -0.3279 -0.4071 12580TIP3 H194314 1.124 0.458 0.776 -1.5006 -0.4222 -1.9661 12580TIP3 H294315 1.214 0.564 0.717 -2.0246 -0.3322 -2.6158 12581TIP3 OH294316 10.165 3.699 12.376 0.1343 -0.1393 0.1969 12581TIP3 H194317 10.169 3.609 12.341 -0.1941 0.5757 -1.8257 12581TIP3 H294318 10.162 3.687 12.471 -3.0758 -2.4470 0.0003 12582TIP3 OH294319 2.967 4.648 9.956 0.5152 0.1114 -0.0413 12582TIP3 H194320 2.939 4.559 9.931 0.0868 -0.1826 1.3970 12582TIP3 H294321 2.900 4.678 10.017 0.4425 1.6042 -0.8129 12583TIP3 OH294322 10.687 4.212 8.626 -0.2105 0.3969 0.3094 12583TIP3 H194323 10.594 4.231 8.630 -0.3991 -0.5539 0.7444 12583TIP3 H294324 10.702 4.148 8.695 0.4195 -0.7820 -0.8682 12584TIP3 OH294325 9.811 9.881 13.031 0.0756 0.9173 -0.1217 12584TIP3 H194326 9.865 9.866 12.953 -1.2831 -0.6723 -0.8414 12584TIP3 H294327 9.787 9.973 13.027 -0.2903 0.7834 -1.8510 12585TIP3 OH294328 9.678 6.270 12.553 -0.1332 -0.7222 0.3205 12585TIP3 H194329 9.688 6.175 12.541 -1.2264 -0.7312 -0.7043 12585TIP3 H294330 9.764 6.306 12.528 -0.2036 -1.3354 -0.9132 12586TIP3 OH294331 3.017 4.099 9.391 -0.4035 -0.1350 0.1395 12586TIP3 H194332 3.010 4.192 9.413 -0.7779 -0.3438 0.9299 12586TIP3 H294333 3.062 4.060 9.467 0.7224 -0.4260 -0.6494 12587TIP3 OH294334 1.793 1.809 10.811 -0.2113 0.0807 -0.1154 12587TIP3 H194335 1.808 1.726 10.767 0.2161 0.5446 -0.8642 12587TIP3 H294336 1.846 1.872 10.762 1.3596 0.3956 1.8585 12588TIP3 OH294337 4.806 7.300 9.511 0.1102 0.3177 -0.1959 12588TIP3 H194338 4.885 7.249 9.531 0.1961 0.6749 0.3812 12588TIP3 H294339 4.734 7.242 9.534 0.1551 -0.5901 -2.1022 12589TIP3 OH294340 5.291 10.575 13.286 -0.4191 0.0145 0.0596 12589TIP3 H194341 5.335 10.515 13.346 -0.9889 0.7610 1.2536 12589TIP3 H294342 5.212 10.601 13.332 -1.0468 0.3459 -1.1697 12590TIP3 OH294343 9.660 6.053 9.138 -0.1032 -0.1595 0.0879 12590TIP3 H194344 9.746 6.062 9.179 -0.1404 0.3159 0.0714 12590TIP3 H294345 9.598 6.055 9.211 -0.1539 0.4436 0.0374 12591TIP3 OH294346 10.472 2.436 9.929 -0.2613 -0.0100 -0.2558 12591TIP3 H194347 10.446 2.462 9.840 -1.0876 0.4940 0.1219 12591TIP3 H294348 10.515 2.351 9.917 -0.5337 -0.0415 -1.1172 12592TIP3 OH294349 7.860 5.997 11.969 -0.1953 -0.0579 0.1172 12592TIP3 H194350 7.880 6.043 11.887 0.7867 -0.8013 -0.0686 12592TIP3 H294351 7.797 5.930 11.943 0.8405 -0.9207 -0.2281 12593TIP3 OH294352 7.012 9.536 12.054 -0.2702 -0.2321 0.3783 12593TIP3 H194353 7.048 9.462 12.103 -1.1096 -0.8896 0.0298 12593TIP3 H294354 6.919 9.536 12.076 -0.4214 0.2146 -0.2585 12594TIP3 OH294355 0.221 6.418 11.756 0.0123 -0.0802 -0.4543 12594TIP3 H194356 0.309 6.427 11.719 -0.4515 1.3826 -1.2850 12594TIP3 H294357 0.230 6.454 11.845 -0.4661 3.7357 -1.7506 12595TIP3 OH294358 6.986 7.209 10.884 -0.5334 -0.1908 0.3956 12595TIP3 H194359 6.992 7.297 10.921 0.9534 -0.1281 0.0393 12595TIP3 H294360 6.990 7.151 10.960 -0.9011 0.0215 0.5807 12596TIP3 OH294361 10.044 5.017 2.459 0.2480 -0.0653 0.4053 12596TIP3 H194362 10.057 5.037 2.366 -0.6959 0.4427 0.3655 12596TIP3 H294363 9.960 4.970 2.461 0.7149 -0.8979 0.9059 12597TIP3 OH294364 9.486 11.296 2.546 0.3499 0.1733 -0.0325 12597TIP3 H194365 9.488 11.306 2.451 0.9963 -1.1391 -0.1780 12597TIP3 H294366 9.427 11.365 2.576 0.2093 0.6678 -1.3712 12598TIP3 OH294367 8.517 4.232 11.876 -0.3962 0.0340 -0.0506 12598TIP3 H194368 8.576 4.306 11.891 -0.4776 -0.0814 0.9362 12598TIP3 H294369 8.566 4.156 11.909 0.0529 -0.5041 -1.8753 12599TIP3 OH294370 7.585 9.077 9.440 -0.1659 -0.5161 0.9014 12599TIP3 H194371 7.675 9.082 9.473 -0.2080 -1.4444 1.1764 12599TIP3 H294372 7.594 9.056 9.347 -0.0480 2.0502 0.2505 12600TIP3 OH294373 3.085 10.011 10.800 0.3376 -0.2660 0.0356 12600TIP3 H194374 3.018 9.948 10.824 0.7943 -1.6341 -2.0631 12600TIP3 H294375 3.108 9.989 10.710 2.1838 1.4333 0.0239 12601TIP3 OH294376 1.171 3.295 3.694 0.0796 0.4979 -0.0435 12601TIP3 H194377 1.225 3.251 3.759 -0.7247 -1.1404 -0.4494 12601TIP3 H294378 1.144 3.377 3.737 4.2598 2.3510 -0.4457 12602TIP3 OH294379 0.255 1.510 12.013 0.3384 0.0846 -0.4278 12602TIP3 H194380 0.269 1.576 12.081 -1.9554 -0.0059 0.2231 12602TIP3 H294381 0.298 1.431 12.046 1.3945 0.6993 -0.2903 12603TIP3 OH294382 8.051 3.259 12.170 -0.0906 0.3464 0.1762 12603TIP3 H194383 8.017 3.176 12.203 -0.2634 0.2166 -0.3200 12603TIP3 H294384 8.059 3.314 12.248 -1.3318 0.3449 0.3342 12604TIP3 OH294385 10.142 1.440 10.166 0.0018 -0.6546 -0.0038 12604TIP3 H194386 10.188 1.411 10.087 1.6124 2.6924 -0.4756 12604TIP3 H294387 10.211 1.476 10.222 -1.6070 1.0929 0.9712 12605TIP3 OH294388 5.546 10.697 9.170 0.4859 -0.4239 -0.4550 12605TIP3 H194389 5.537 10.670 9.078 0.4328 -0.0350 -0.5653 12605TIP3 H294390 5.468 10.661 9.213 -0.8778 1.5831 -1.0937 12606TIP3 OH294391 8.385 11.127 4.251 0.1898 -0.3184 -0.7421 12606TIP3 H194392 8.345 11.116 4.337 -0.8846 0.1971 -1.1552 12606TIP3 H294393 8.390 11.222 4.239 1.7222 -0.3685 -0.6352 12607TIP3 OH294394 4.579 7.471 0.108 0.0799 0.6961 0.9259 12607TIP3 H194395 4.593 7.529 0.033 0.8886 -0.3322 0.2487 12607TIP3 H294396 4.487 7.443 0.100 -0.2660 1.7299 1.1713 12608TIP3 OH294397 3.146 10.330 11.585 0.0293 0.3530 0.1880 12608TIP3 H194398 3.060 10.306 11.618 -0.6616 1.4746 -0.6975 12608TIP3 H294399 3.184 10.248 11.554 -1.6919 0.1290 -1.5427 12609TIP3 OH294400 6.642 9.500 10.204 0.4486 0.4017 -0.7038 12609TIP3 H194401 6.593 9.523 10.126 3.3769 -0.3797 -2.9800 12609TIP3 H294402 6.642 9.404 10.205 1.2648 0.3917 -0.3649 12610TIP3 OH294403 0.054 3.815 0.406 -0.3907 -0.7392 0.3226 12610TIP3 H194404 0.058 3.819 0.311 -1.5979 3.4273 0.2482 12610TIP3 H294405 0.100 3.734 0.429 1.7844 -0.8687 -3.6466 12611TIP3 OH294406 3.505 4.553 12.185 -0.6514 -0.0726 0.3321 12611TIP3 H194407 3.415 4.527 12.204 -0.3239 -1.1390 0.4912 12611TIP3 H294408 3.503 4.584 12.095 -1.0187 -0.8910 0.0539 12612TIP3 OH294409 9.144 5.578 12.571 -0.5170 0.4221 0.1145 12612TIP3 H194410 9.210 5.646 12.569 -1.2200 1.1223 -1.5093 12612TIP3 H294411 9.186 5.503 12.614 0.2106 1.8863 2.0757 12613TIP3 OH294412 0.292 7.914 3.110 0.1552 -0.0724 0.5708 12613TIP3 H194413 0.306 7.855 3.185 -2.1782 -0.9809 0.3616 12613TIP3 H294414 0.337 7.872 3.037 1.5652 0.2956 1.1880 12614TIP3 OH294415 0.691 1.167 10.451 -0.2791 -0.7981 0.2892 12614TIP3 H194416 0.613 1.114 10.437 -0.5512 -0.0131 -1.4308 12614TIP3 H294417 0.757 1.130 10.392 0.6027 -1.3228 1.5716 12615TIP3 OH294418 6.273 9.954 1.249 0.1226 0.3019 0.1211 12615TIP3 H194419 6.314 9.991 1.171 -0.5829 0.7400 -0.0622 12615TIP3 H294420 6.191 9.915 1.216 0.0705 0.0381 0.5638 12616TIP3 OH294421 8.509 6.795 13.516 -0.0957 0.4003 0.1125 12616TIP3 H194422 8.530 6.796 13.423 3.2907 0.1728 0.7494 12616TIP3 H294423 8.414 6.811 13.520 -0.8158 -1.9964 -3.4112 12617TIP3 OH294424 10.671 8.931 9.318 -0.3786 0.5979 0.8762 12617TIP3 H194425 10.622 8.979 9.385 0.3573 1.1763 1.0102 12617TIP3 H294426 10.763 8.947 9.339 -0.1080 1.8148 -0.9798 12618TIP3 OH294427 2.290 4.281 0.573 0.4188 0.7160 -0.1838 12618TIP3 H194428 2.380 4.305 0.550 0.7445 0.1561 0.4719 12618TIP3 H294429 2.243 4.364 0.576 0.7788 0.9607 -1.1004 12619TIP3 OH294430 3.769 5.239 4.054 0.4834 -0.4555 -0.2430 12619TIP3 H194431 3.691 5.189 4.080 -0.9645 1.2459 -1.0702 12619TIP3 H294432 3.744 5.280 3.970 2.1365 0.4394 -0.3417 12620TIP3 OH294433 5.721 7.352 4.217 0.2026 0.4406 0.2412 12620TIP3 H194434 5.665 7.386 4.146 0.6611 1.2917 0.2777 12620TIP3 H294435 5.802 7.402 4.210 -0.0822 1.2058 1.9472 12621TIP3 OH294436 10.596 0.677 2.864 -0.8932 0.3458 0.1531 12621TIP3 H194437 10.595 0.758 2.914 1.5006 0.7421 -0.3015 12621TIP3 H294438 10.628 0.702 2.777 1.9351 -1.2568 0.5844 12622TIP3 OH294439 3.491 6.621 11.183 -0.1912 0.1772 -0.3157 12622TIP3 H194440 3.567 6.634 11.239 -1.4459 1.1015 1.2600 12622TIP3 H294441 3.466 6.530 11.198 -0.4871 0.3995 0.6473 12623TIP3 OH294442 1.665 11.074 13.511 -0.3034 -0.1090 -0.8383 12623TIP3 H194443 1.747 11.096 13.554 1.2508 -1.1248 -3.1176 12623TIP3 H294444 1.645 10.986 13.542 -1.5638 0.7754 1.0749 12624TIP3 OH294445 4.000 3.571 10.215 0.0120 -0.1288 -0.3390 12624TIP3 H194446 4.063 3.584 10.286 1.4882 -0.3573 -1.5288 12624TIP3 H294447 3.928 3.523 10.255 0.1104 1.0408 1.3134 12625TIP3 OH294448 1.534 8.472 11.553 0.0983 0.2041 0.0816 12625TIP3 H194449 1.526 8.544 11.615 1.1464 -0.1747 0.6959 12625TIP3 H294450 1.530 8.393 11.608 2.8462 -0.1181 -0.0036 12626TIP3 OH294451 10.780 3.465 13.274 0.1191 -0.1878 0.1659 12626TIP3 H194452 10.869 3.496 13.257 0.0005 0.3640 0.4945 12626TIP3 H294453 10.725 3.539 13.250 -0.2276 -0.4064 0.2865 12627TIP3 OH294454 3.038 5.600 10.006 -0.2393 1.5326 -0.2251 12627TIP3 H194455 2.991 5.562 10.080 1.5172 0.6346 0.4976 12627TIP3 H294456 3.110 5.649 10.045 1.4252 0.0810 -1.3003 12628TIP3 OH294457 6.269 4.639 10.509 0.1496 0.3187 -0.5361 12628TIP3 H194458 6.296 4.687 10.431 0.0258 -0.4931 -1.0934 12628TIP3 H294459 6.341 4.649 10.571 -0.4117 2.2985 -0.1272 12629TIP3 OH294460 8.093 2.744 11.648 -0.3083 -0.1896 0.2711 12629TIP3 H194461 8.017 2.787 11.609 0.2356 -0.6926 -1.4263 12629TIP3 H294462 8.119 2.802 11.720 0.3316 2.3645 -1.8577 12630TIP3 OH294463 4.225 4.309 12.867 -0.3801 0.3124 -0.2524 12630TIP3 H194464 4.266 4.395 12.865 -1.2701 0.7429 -1.5345 12630TIP3 H294465 4.296 4.249 12.892 0.2535 1.3954 0.6272 12631TIP3 OH294466 7.890 11.358 12.131 0.0425 0.1069 -0.4829 12631TIP3 H194467 7.878 11.429 12.194 -0.5870 -0.9831 0.6598 12631TIP3 H294468 7.902 11.403 12.047 0.9378 1.5859 0.3923 12632TIP3 OH294469 3.491 6.750 12.155 0.4525 -0.1329 -0.1111 12632TIP3 H194470 3.573 6.714 12.189 -0.1738 -0.5843 0.9760 12632TIP3 H294471 3.484 6.714 12.067 0.8436 -1.0769 0.2241 12633TIP3 OH294472 1.562 2.675 3.940 0.0392 0.6734 0.0161 12633TIP3 H194473 1.473 2.697 3.911 -0.6938 -1.4372 0.4490 12633TIP3 H294474 1.617 2.691 3.864 -0.8299 1.3328 -0.4880 12634TIP3 OH294475 0.724 6.886 0.783 -0.0714 -0.2322 0.1624 12634TIP3 H194476 0.676 6.881 0.700 -2.1085 -0.8651 1.2851 12634TIP3 H294477 0.735 6.795 0.810 1.9686 -0.1023 -0.1217 12635TIP3 OH294478 10.111 3.367 9.310 0.0631 -0.2391 -0.0822 12635TIP3 H194479 10.059 3.288 9.326 -0.9910 0.3859 -0.3110 12635TIP3 H294480 10.081 3.399 9.224 1.4555 -0.3329 -0.6266 12636TIP3 OH294481 0.434 9.711 9.124 -0.2844 0.1764 -0.1098 12636TIP3 H194482 0.356 9.711 9.179 -0.5608 -0.5100 -0.4921 12636TIP3 H294483 0.431 9.628 9.077 0.4159 0.3597 -0.5014 12637TIP3 OH294484 10.731 11.005 9.318 -0.3862 -0.3291 0.5662 12637TIP3 H194485 10.727 10.963 9.232 0.0223 -1.3563 1.0423 12637TIP3 H294486 10.772 11.090 9.301 0.1985 -0.7480 -0.1600 12638TIP3 OH294487 0.737 8.204 10.717 -0.0192 0.4227 0.5072 12638TIP3 H194488 0.825 8.218 10.684 -0.2571 0.4521 -0.1331 12638TIP3 H294489 0.749 8.155 10.799 0.5644 0.0191 0.1890 12639TIP3 OH294490 8.755 6.147 12.141 0.7544 0.4441 0.7545 12639TIP3 H194491 8.709 6.128 12.223 0.1601 -0.6855 0.1894 12639TIP3 H294492 8.731 6.074 12.083 0.3012 1.7762 -0.7880 12640TIP3 OH294493 3.613 4.361 10.748 -0.1898 -0.0030 0.4883 12640TIP3 H194494 3.670 4.429 10.710 0.2476 -1.0061 -0.7068 12640TIP3 H294495 3.525 4.386 10.722 0.0825 -0.5476 -1.0408 12641TIP3 OH294496 4.070 8.265 3.273 -0.2539 0.4631 -0.2892 12641TIP3 H194497 4.021 8.232 3.198 0.0866 0.3499 -0.4689 12641TIP3 H294498 4.136 8.323 3.234 2.2695 -2.3007 -0.4878 12642TIP3 OH294499 10.648 7.255 12.224 0.4948 -0.4015 -0.3236 12642TIP3 H194500 10.666 7.177 12.277 1.6618 -1.1339 -1.7220 12642TIP3 H294501 10.567 7.234 12.178 -0.1098 -0.0755 0.5744 12643TIP3 OH294502 3.439 7.497 10.314 -0.2032 -0.3343 -0.4076 12643TIP3 H194503 3.439 7.552 10.235 -2.1931 2.2223 1.2029 12643TIP3 H294504 3.501 7.540 10.373 -1.1069 -0.2929 0.5393 12644TIP3 OH294505 8.576 1.930 8.768 -0.1458 0.5161 0.2303 12644TIP3 H194506 8.637 1.859 8.748 -3.3847 -2.2972 -0.7773 12644TIP3 H294507 8.563 1.975 8.684 0.4607 1.0499 0.4214 12645TIP3 OH294508 2.003 7.069 9.815 -0.3010 -0.1169 0.0924 12645TIP3 H194509 1.919 7.101 9.846 1.3372 2.3355 2.3361 12645TIP3 H294510 2.031 7.133 9.750 1.4404 1.2502 2.0802 12646TIP3 OH294511 9.988 9.119 13.292 0.5883 0.5180 0.5630 12646TIP3 H194512 10.001 9.082 13.205 -1.7603 -0.1393 0.4024 12646TIP3 H294513 10.040 9.064 13.351 -0.5832 -1.3318 -0.0366 12647TIP3 OH294514 8.760 7.159 10.606 0.6002 -0.3029 -0.0553 12647TIP3 H194515 8.689 7.099 10.581 1.6429 -1.2654 -0.8558 12647TIP3 H294516 8.765 7.152 10.701 1.3710 -2.3685 -0.1843 12648TIP3 OH294517 0.719 3.394 9.730 0.0286 0.0206 0.6294 12648TIP3 H194518 0.683 3.306 9.743 0.9209 -0.0814 2.9111 12648TIP3 H294519 0.742 3.397 9.637 -1.6419 -1.4986 0.1111 12649TIP3 OH294520 1.387 5.444 10.798 0.5065 0.0809 0.1199 12649TIP3 H194521 1.316 5.412 10.743 -0.7982 1.8870 0.6905 12649TIP3 H294522 1.460 5.384 10.779 -0.1699 0.0045 -2.7827 12650TIP3 OH294523 1.228 7.002 1.568 0.3815 -0.0859 -0.1424 12650TIP3 H194524 1.202 6.937 1.633 -2.2811 -0.8558 -1.7881 12650TIP3 H294525 1.241 7.082 1.619 -0.9169 -0.8067 1.4567 12651TIP3 OH294526 3.523 0.872 12.950 -0.2092 -0.2936 -0.4829 12651TIP3 H194527 3.435 0.842 12.976 0.0507 0.7695 1.9237 12651TIP3 H294528 3.580 0.798 12.972 -0.1365 0.1953 1.0893 12652TIP3 OH294529 4.877 4.363 2.808 0.4555 -0.4483 0.1597 12652TIP3 H194530 4.833 4.429 2.861 1.6769 -0.5471 1.3513 12652TIP3 H294531 4.946 4.328 2.865 0.3693 -2.1699 -0.7196 12653TIP3 OH294532 2.173 9.653 9.807 -0.1961 0.6046 -0.1535 12653TIP3 H194533 2.203 9.646 9.716 -2.5078 2.3396 -1.1606 12653TIP3 H294534 2.253 9.667 9.858 1.1349 -0.1680 -1.9323 12654TIP3 OH294535 11.229 6.350 9.510 -0.2001 0.1216 0.0284 12654TIP3 H194536 11.197 6.303 9.433 0.4126 0.7781 -0.6454 12654TIP3 H294537 11.298 6.295 9.545 -1.0419 -0.5887 0.6243 12655TIP3 OH294538 0.069 9.949 2.138 0.2500 0.1045 -0.3583 12655TIP3 H194539 0.110 10.030 2.167 0.8709 -0.0762 -0.7065 12655TIP3 H294540 -0.006 9.937 2.197 0.6791 0.4518 0.2630 12656TIP3 OH294541 3.755 4.112 10.526 -0.0516 0.0154 0.3894 12656TIP3 H194542 3.771 4.018 10.519 0.7346 0.1550 0.1821 12656TIP3 H294543 3.662 4.122 10.508 -0.5785 -0.9198 2.2910 12657TIP3 OH294544 3.455 5.995 11.927 -0.1287 -0.1417 -0.0662 12657TIP3 H194545 3.501 5.911 11.916 1.7636 0.9349 -0.7425 12657TIP3 H294546 3.519 6.053 11.966 -0.4117 1.8346 -2.3235 12658TIP3 OH294547 11.284 2.189 4.041 -0.0193 -0.3205 0.0506 12658TIP3 H194548 11.333 2.203 3.960 0.3487 1.3033 0.5211 12658TIP3 H294549 11.318 2.107 4.076 -1.5330 -2.0942 -2.3681 12659TIP3 OH294550 2.326 5.627 1.730 -0.2593 -0.2186 0.6831 12659TIP3 H194551 2.292 5.593 1.813 -0.0774 -1.3423 0.3137 12659TIP3 H294552 2.411 5.665 1.752 0.7458 -2.3577 0.6952 12660TIP3 OH294553 2.320 0.823 10.789 0.2647 0.2854 -0.0171 12660TIP3 H194554 2.318 0.888 10.718 3.7176 1.9458 1.2058 12660TIP3 H294555 2.241 0.841 10.840 -0.6941 1.1079 -1.6986 12661TIP3 OH294556 4.787 5.838 10.530 -0.1887 -0.1874 0.4694 12661TIP3 H194557 4.848 5.780 10.576 0.2594 0.4722 0.7226 12661TIP3 H294558 4.703 5.793 10.534 0.1454 -0.8001 0.6952 12662TIP3 OH294559 10.423 1.766 11.051 -0.2096 -0.2068 0.0587 12662TIP3 H194560 10.458 1.744 11.137 -0.3307 0.1591 0.2040 12662TIP3 H294561 10.381 1.852 11.063 -0.1849 -0.1308 -0.3738 12663TIP3 OH294562 11.565 6.641 8.964 -0.2972 0.0321 0.1777 12663TIP3 H194563 11.610 6.680 9.039 0.8622 1.1013 -1.0208 12663TIP3 H294564 11.472 6.644 8.987 -0.0011 0.7597 1.3715 12664TIP3 OH294565 7.701 11.482 11.864 0.2795 -0.0144 -0.0216 12664TIP3 H194566 7.705 11.565 11.911 -0.3782 -0.2872 0.5345 12664TIP3 H294567 7.791 11.450 11.864 0.4566 0.4757 0.1571 12665TIP3 OH294568 3.268 10.346 12.169 -0.3269 -0.2195 -0.0772 12665TIP3 H194569 3.231 10.422 12.216 0.6083 0.0046 0.3276 12665TIP3 H294570 3.355 10.375 12.142 -0.1587 -0.9826 -0.3770 12666TIP3 OH294571 9.898 8.233 12.126 1.1775 -0.1835 0.5146 12666TIP3 H194572 9.867 8.271 12.209 1.3967 -0.4028 0.7015 12666TIP3 H294573 9.882 8.139 12.135 3.1056 -0.5108 1.1952 12667TIP3 OH294574 8.664 4.083 8.473 0.0507 -0.5011 -0.1158 12667TIP3 H194575 8.584 4.129 8.496 -0.4947 -1.9484 1.0475 12667TIP3 H294576 8.636 4.013 8.414 0.6832 -0.1266 -0.8844 12668TIP3 OH294577 3.136 8.033 8.958 0.4503 0.3646 0.0668 12668TIP3 H194578 3.150 8.091 9.033 1.2218 0.7478 -0.3653 12668TIP3 H294579 3.064 8.073 8.910 -0.6861 -0.3803 1.0731 12669TIP3 OH294580 5.775 10.526 10.875 0.0052 -0.1998 -0.5141 12669TIP3 H194581 5.841 10.577 10.828 -1.5004 1.4635 -0.9346 12669TIP3 H294582 5.806 10.435 10.868 1.9897 0.4554 -1.0582 12670TIP3 OH294583 4.829 8.479 11.844 -0.5178 0.5675 0.1892 12670TIP3 H194584 4.850 8.508 11.755 1.1663 1.5046 0.8529 12670TIP3 H294585 4.816 8.384 11.836 3.0962 -0.0189 -0.5566 12671TIP3 OH294586 4.098 1.556 2.368 -0.1709 -0.2124 -0.0170 12671TIP3 H194587 4.145 1.473 2.365 0.4255 0.0618 1.0856 12671TIP3 H294588 4.160 1.620 2.333 -0.9374 -0.3379 -1.6870 12672TIP3 OH294589 0.402 0.399 0.162 0.2914 0.1285 -0.1003 12672TIP3 H194590 0.344 0.404 0.238 1.0256 -0.8662 0.5462 12672TIP3 H294591 0.421 0.306 0.152 0.4472 0.2697 -1.3367 12673TIP3 OH294592 4.496 4.135 10.293 -0.5099 0.4518 0.4699 12673TIP3 H194593 4.448 4.172 10.367 1.0779 0.4912 1.5233 12673TIP3 H294594 4.552 4.067 10.332 0.4552 0.5685 -0.6636 12674TIP3 OH294595 8.049 3.270 8.621 0.1709 -0.2440 -0.0390 12674TIP3 H194596 8.111 3.207 8.659 -0.1756 0.0583 1.0568 12674TIP3 H294597 7.989 3.216 8.569 1.0714 -0.5868 -0.7503 12675TIP3 OH294598 7.749 3.690 11.142 -0.0129 0.4240 0.4499 12675TIP3 H194599 7.714 3.636 11.213 -1.2256 1.5206 0.7252 12675TIP3 H294600 7.821 3.639 11.106 0.5625 -0.2063 2.3965 12676TIP3 OH294601 10.235 10.524 9.022 0.8790 -0.2391 0.0939 12676TIP3 H194602 10.186 10.454 8.979 -0.4341 0.7062 0.0049 12676TIP3 H294603 10.168 10.588 9.048 1.8395 0.1048 1.8573 12677TIP3 OH294604 4.448 6.436 0.710 0.1970 0.6313 0.0047 12677TIP3 H194605 4.493 6.444 0.794 -0.7098 1.3145 0.4468 12677TIP3 H294606 4.473 6.350 0.677 0.6356 0.3904 0.9321 12678TIP3 OH294607 11.344 10.583 11.970 0.7217 -0.1338 -0.0850 12678TIP3 H194608 11.294 10.555 12.047 1.3472 -0.5759 0.1748 12678TIP3 H294609 11.293 10.654 11.933 0.4609 0.1662 0.8143 12679TIP3 OH294610 10.368 0.410 12.379 -0.3810 0.3821 0.1562 12679TIP3 H194611 10.301 0.353 12.341 -2.1476 -0.2652 3.7400 12679TIP3 H294612 10.406 0.358 12.450 2.6290 1.4714 -0.5115 12680TIP3 OH294613 5.888 8.084 12.931 -0.2292 0.2615 0.1915 12680TIP3 H194614 5.868 8.140 13.006 0.0012 1.0238 -0.3065 12680TIP3 H294615 5.844 8.126 12.857 0.6128 0.2328 -0.3391 12681TIP3 OH294616 11.657 4.758 10.650 -0.0733 0.9782 -0.1361 12681TIP3 H194617 11.643 4.840 10.697 -1.8675 0.0875 1.0226 12681TIP3 H294618 11.569 4.720 10.642 0.2004 0.7867 -3.7968 12682TIP3 OH294619 7.759 9.023 12.342 -0.2719 0.8643 0.2628 12682TIP3 H194620 7.781 9.093 12.403 0.2286 0.1527 0.9197 12682TIP3 H294621 7.840 8.972 12.334 -0.0991 1.3504 -1.5655 12683TIP3 OH294622 10.245 4.080 8.946 0.3267 -0.8751 0.1315 12683TIP3 H194623 10.273 4.116 8.861 0.2419 0.3274 0.5976 12683TIP3 H294624 10.259 4.152 9.008 -0.9169 -1.2705 0.9034 12684TIP3 OH294625 2.677 7.762 0.754 0.3956 -0.2017 0.0209 12684TIP3 H194626 2.728 7.709 0.694 1.2129 -0.0677 0.5849 12684TIP3 H294627 2.587 7.732 0.742 0.7695 -1.3143 -0.0715 12685TIP3 OH294628 3.472 2.342 0.643 0.3602 0.2106 0.5161 12685TIP3 H194629 3.563 2.343 0.671 0.5438 0.6423 -0.0797 12685TIP3 H294630 3.422 2.349 0.724 0.8138 -1.3287 0.9666 12686TIP3 OH294631 1.169 7.047 10.501 -0.2222 -0.6834 -0.3059 12686TIP3 H194632 1.201 6.958 10.488 2.6355 0.0838 0.8059 12686TIP3 H294633 1.145 7.051 10.594 -3.1167 -1.0073 -0.9323 12687TIP3 OH294634 1.175 5.441 11.276 -0.2081 -0.4050 0.2167 12687TIP3 H194635 1.123 5.394 11.211 -1.4223 0.6884 0.3400 12687TIP3 H294636 1.149 5.533 11.264 -0.2920 -0.1580 2.0878 12688TIP3 OH294637 5.710 2.271 9.455 -0.1907 -0.0414 0.1217 12688TIP3 H194638 5.681 2.278 9.546 -0.5443 0.8786 -0.0559 12688TIP3 H294639 5.684 2.182 9.429 0.4012 -0.5102 1.0783 12689TIP3 OH294640 1.017 1.762 9.533 -0.1528 -0.3553 -0.0607 12689TIP3 H194641 1.061 1.829 9.585 0.4733 -0.8956 0.1250 12689TIP3 H294642 0.982 1.809 9.458 0.2074 0.1905 0.1065 12690TIP3 OH294643 0.051 1.736 10.844 -0.4549 -0.2323 -0.0674 12690TIP3 H194644 0.127 1.791 10.865 0.0853 -1.2538 0.7572 12690TIP3 H294645 0.079 1.684 10.769 -1.0763 0.7937 -1.0475 12691TIP3 OH294646 10.217 7.253 3.671 -0.2215 0.0335 0.1997 12691TIP3 H194647 10.229 7.168 3.630 0.2682 0.0124 0.3781 12691TIP3 H294648 10.291 7.261 3.732 1.5123 1.8594 -1.9530 12692TIP3 OH294649 8.385 4.944 11.146 1.0053 0.0641 0.0271 12692TIP3 H194650 8.347 5.024 11.110 1.0497 -0.1699 -0.5580 12692TIP3 H294651 8.313 4.902 11.194 0.9666 0.4214 0.2804 12693TIP3 OH294652 8.742 10.942 10.386 0.6856 0.8377 0.1090 12693TIP3 H194653 8.688 11.019 10.370 0.1471 0.5514 0.5140 12693TIP3 H294654 8.827 10.963 10.345 -1.0116 -0.4981 -4.8799 12694TIP3 OH294655 8.951 0.890 11.875 -0.6142 -0.3201 -0.5049 12694TIP3 H194656 8.948 0.848 11.789 0.2028 -2.1258 0.3129 12694TIP3 H294657 9.042 0.918 11.886 -0.4870 -0.9625 0.1551 12695TIP3 OH294658 5.973 7.312 11.533 0.2142 0.0566 -0.2411 12695TIP3 H194659 5.892 7.262 11.516 -0.5133 0.6218 1.3302 12695TIP3 H294660 5.944 7.403 11.539 0.8360 0.1848 1.0960 12696TIP3 OH294661 0.936 0.138 12.726 -0.1701 -0.3974 0.1841 12696TIP3 H194662 0.887 0.056 12.713 0.9903 -1.1185 0.2478 12696TIP3 H294663 0.874 0.207 12.701 -1.7794 -1.1730 1.8328 12697TIP3 OH294664 0.009 10.509 9.899 0.8116 0.5882 0.0538 12697TIP3 H194665 0.015 10.587 9.844 1.0143 2.4011 2.5224 12697TIP3 H294666 0.093 10.506 9.945 0.4058 -0.5103 0.7614 12698TIP3 OH294667 7.973 0.490 12.900 -0.3033 -0.5084 0.3780 12698TIP3 H194668 7.938 0.459 12.817 0.1178 -1.1333 0.4291 12698TIP3 H294669 8.053 0.538 12.877 -1.3047 1.1694 0.2341 12699TIP3 OH294670 1.351 7.328 1.680 0.1299 -0.1048 0.0089 12699TIP3 H194671 1.315 7.386 1.748 0.6154 -0.4250 0.5514 12699TIP3 H294672 1.313 7.360 1.598 -2.2597 -1.1119 0.6537 12700TIP3 OH294673 0.247 1.785 8.907 0.1611 -0.1093 0.5039 12700TIP3 H194674 0.197 1.865 8.895 -0.6353 -0.6612 0.0591 12700TIP3 H294675 0.214 1.726 8.839 0.3666 -0.9907 1.1604 12701TIP3 OH294676 9.648 4.247 9.613 0.7491 -0.1927 -0.2241 12701TIP3 H194677 9.601 4.327 9.635 0.2835 -0.1994 -1.1746 12701TIP3 H294678 9.629 4.232 9.521 1.6053 -0.8834 -0.2994 12702TIP3 OH294679 3.652 6.865 3.958 0.1327 0.5648 -0.2539 12702TIP3 H194680 3.639 6.838 4.049 0.1553 0.8237 -0.1752 12702TIP3 H294681 3.646 6.783 3.908 0.6726 0.3457 0.0328 12703TIP3 OH294682 2.082 7.425 10.438 -0.6148 -0.1713 0.2619 12703TIP3 H194683 2.125 7.349 10.399 -1.9451 -0.9758 0.3027 12703TIP3 H294684 2.037 7.390 10.515 0.0622 0.9637 1.2063 12704TIP3 OH294685 3.045 2.009 11.802 -0.1886 0.3895 0.0984 12704TIP3 H194686 3.017 2.052 11.883 1.2045 0.0727 0.7727 12704TIP3 H294687 3.014 1.919 11.811 -1.8001 0.8275 -0.6526 12705TIP3 OH294688 10.758 5.289 12.154 0.1121 -0.0905 -0.2149 12705TIP3 H194689 10.769 5.382 12.134 1.9853 -0.4512 -1.0628 12705TIP3 H294690 10.843 5.250 12.135 -0.2941 -1.8030 1.2263 12706TIP3 OH294691 4.537 1.279 9.390 -0.2972 0.0586 -0.1704 12706TIP3 H194692 4.501 1.193 9.372 -1.0872 0.5252 -0.8918 12706TIP3 H294693 4.597 1.296 9.318 1.0862 -0.5355 0.8022 12707TIP3 OH294694 4.254 10.564 11.498 -0.0145 -0.3120 -0.0852 12707TIP3 H194695 4.229 10.624 11.428 1.7932 -2.2093 -2.5318 12707TIP3 H294696 4.261 10.479 11.456 0.7980 -1.6490 2.5144 12708TIP3 OH294697 5.967 9.843 10.659 0.0174 -0.0156 -0.1965 12708TIP3 H194698 6.001 9.920 10.705 -1.9053 1.0547 -0.4404 12708TIP3 H294699 6.045 9.795 10.631 1.2675 1.2134 0.9844 12709TIP3 OH294700 7.732 1.010 12.637 -0.1772 0.5223 -0.2455 12709TIP3 H194701 7.747 0.985 12.546 0.2768 0.3317 -0.1218 12709TIP3 H294702 7.792 0.954 12.688 -2.2837 -1.3227 0.4031 12710TIP3 OH294703 2.247 2.229 2.769 0.2333 0.5130 0.5511 12710TIP3 H194704 2.301 2.308 2.763 0.9383 0.0500 0.6833 12710TIP3 H294705 2.211 2.231 2.858 0.5043 0.5236 0.6613 12711TIP3 OH294706 11.400 9.415 0.663 0.1944 -0.1927 0.0274 12711TIP3 H194707 11.405 9.493 0.718 0.2578 0.4842 -0.9056 12711TIP3 H294708 11.411 9.342 0.723 0.8071 0.5422 0.8303 12712TIP3 OH294709 2.075 2.278 10.828 0.4297 -0.5394 0.1263 12712TIP3 H194710 2.049 2.345 10.765 1.6058 0.7548 0.9467 12712TIP3 H294711 2.005 2.278 10.893 0.4751 -0.0096 0.1802 12713TIP3 OH294712 1.605 8.905 10.448 -0.0696 -0.1597 0.0831 12713TIP3 H194713 1.534 8.866 10.397 -1.6465 0.9285 1.3233 12713TIP3 H294714 1.601 8.861 10.533 -0.0264 0.7009 0.5426 12714TIP3 OH294715 3.486 7.463 1.981 0.3566 -0.0102 -0.2226 12714TIP3 H194716 3.401 7.431 1.951 0.9729 -0.7533 -1.2268 12714TIP3 H294717 3.465 7.521 2.054 -0.8994 -1.7949 0.9395 12715TIP3 OH294718 0.816 9.238 1.768 0.5700 0.6698 -0.3077 12715TIP3 H194719 0.882 9.178 1.804 0.5665 0.9194 0.1296 12715TIP3 H294720 0.861 9.282 1.696 1.2112 1.4978 0.5526 12716TIP3 OH294721 5.234 1.946 12.656 0.0667 0.2247 -0.2866 12716TIP3 H194722 5.298 2.014 12.677 -2.0322 1.7163 1.8057 12716TIP3 H294723 5.233 1.889 12.732 0.6110 -1.2452 -1.3398 12717TIP3 OH294724 2.232 2.637 12.170 0.0182 0.4918 -0.2910 12717TIP3 H194725 2.177 2.569 12.130 -1.3021 1.2108 0.2443 12717TIP3 H294726 2.321 2.613 12.144 -0.1449 -2.5728 1.4669 12718TIP3 OH294727 10.736 8.149 10.889 -0.7461 -0.1836 1.1272 12718TIP3 H194728 10.683 8.148 10.969 -0.2104 2.4991 1.6164 12718TIP3 H294729 10.821 8.183 10.917 0.3702 -1.7048 -0.1673 12719TIP3 OH294730 0.449 7.779 5.580 -0.2670 0.0912 -0.0291 12719TIP3 H194731 0.379 7.745 5.526 0.0504 -0.0011 -0.3839 12719TIP3 H294732 0.514 7.709 5.583 0.1924 0.4950 -0.4059 12720TIP3 OH294733 7.368 0.350 1.960 0.0087 0.1781 0.2077 12720TIP3 H194734 7.383 0.263 1.997 0.8065 0.1541 -0.1448 12720TIP3 H294735 7.330 0.400 2.032 1.3022 0.0599 1.0001 12721TIP3 OH294736 7.859 8.419 10.133 -0.2308 -0.4188 -0.1931 12721TIP3 H194737 7.864 8.349 10.198 1.4074 0.0271 0.2092 12721TIP3 H294738 7.811 8.489 10.178 -0.2202 -0.5785 0.0730 12722TIP3 OH294739 0.473 3.942 10.533 -0.2064 0.1903 -0.3294 12722TIP3 H194740 0.408 3.904 10.593 -0.2960 -1.2555 -1.3026 12722TIP3 H294741 0.498 4.025 10.575 -2.4112 0.6387 0.2564 12723TIP3 OH294742 11.552 4.554 10.876 0.5217 -0.2527 0.1722 12723TIP3 H194743 11.485 4.570 10.942 -0.1684 2.1402 -0.9743 12723TIP3 H294744 11.508 4.570 10.793 1.6014 -2.2830 -0.8729 12724TIP3 OH294745 10.380 4.026 9.723 0.1978 -0.2154 0.4569 12724TIP3 H194746 10.332 4.065 9.651 0.9598 0.3301 0.2406 12724TIP3 H294747 10.461 4.076 9.729 1.5544 -2.1750 -0.3051 12725TIP3 OH294748 9.945 1.510 4.492 0.3539 0.2448 -0.2795 12725TIP3 H194749 9.910 1.581 4.546 -0.3011 -0.3967 0.1562 12725TIP3 H294750 10.033 1.539 4.468 0.1385 1.1516 -0.0110 12726TIP3 OH294751 5.354 9.633 3.161 -0.1219 0.4080 0.0174 12726TIP3 H194752 5.267 9.672 3.156 -1.0589 -1.5496 0.0848 12726TIP3 H294753 5.397 9.679 3.234 -1.6982 0.3142 1.0479 12727TIP3 OH294754 11.530 9.457 9.021 0.1438 0.0007 -0.2156 12727TIP3 H194755 11.489 9.486 9.102 -1.6839 2.2940 -1.8252 12727TIP3 H294756 11.621 9.485 9.029 -0.6512 2.8822 -0.0351 12728TIP3 OH294757 3.315 7.015 12.572 0.4922 -0.1448 0.6005 12728TIP3 H194758 3.357 6.947 12.519 -0.0039 0.2418 -0.3071 12728TIP3 H294759 3.357 7.007 12.658 1.1177 -0.9633 0.2365 12729TIP3 OH294760 2.541 4.487 10.355 -0.1250 0.2287 0.0403 12729TIP3 H194761 2.514 4.571 10.320 -0.5843 0.6106 1.2357 12729TIP3 H294762 2.460 4.450 10.393 0.3886 -0.0099 0.9435 12730TIP3 OH294763 2.988 9.413 11.874 -0.1567 0.3983 0.3090 12730TIP3 H194764 3.077 9.424 11.907 -0.5175 1.8069 0.8703 12730TIP3 H294765 2.998 9.420 11.779 0.1804 1.9146 0.4297 12731TIP3 OH294766 1.769 4.768 0.817 -0.2197 0.2866 0.1454 12731TIP3 H194767 1.713 4.709 0.766 -0.3113 2.6105 -2.7413 12731TIP3 H294768 1.753 4.854 0.778 2.8850 1.5681 1.4414 12732TIP3 OH294769 6.163 7.347 9.027 -0.0446 0.2026 -0.1212 12732TIP3 H194770 6.163 7.429 8.977 -1.0238 0.3880 0.1679 12732TIP3 H294771 6.081 7.305 9.004 -0.5254 0.2905 1.3465 12733TIP3 OH294772 9.978 2.699 10.828 0.6174 -0.4132 -0.7925 12733TIP3 H194773 9.927 2.772 10.793 -1.6116 -0.3372 2.2644 12733TIP3 H294774 9.927 2.621 10.804 1.3277 -0.7280 -1.3213 12734TIP3 OH294775 2.605 8.704 9.651 0.1259 0.0506 0.7376 12734TIP3 H194776 2.527 8.661 9.617 0.8005 -0.7370 0.1408 12734TIP3 H294777 2.639 8.642 9.716 -0.2084 0.7741 1.6149 12735TIP3 OH294778 0.295 6.770 12.175 0.1717 0.3641 -0.1645 12735TIP3 H194779 0.248 6.854 12.172 1.8530 1.3266 -2.2656 12735TIP3 H294780 0.357 6.780 12.247 -1.2611 -0.0497 1.1634 12736TIP3 OH294781 4.105 5.418 10.438 0.0904 0.2317 0.6670 12736TIP3 H194782 4.028 5.433 10.494 0.7862 -0.8965 1.9937 12736TIP3 H294783 4.081 5.456 10.354 -0.8884 2.2929 1.8055 12737TIP3 OH294784 0.970 5.932 12.456 0.3363 -0.7021 0.9265 12737TIP3 H194785 0.985 5.913 12.363 1.0076 0.3769 0.8021 12737TIP3 H294786 1.035 5.880 12.502 0.8496 -0.2651 0.7066 12738TIP3 OH294787 7.255 2.010 13.234 -0.0837 0.2101 0.6107 12738TIP3 H194788 7.190 2.007 13.304 -1.1905 -3.4797 -0.3262 12738TIP3 H294789 7.205 2.032 13.155 0.3912 0.4055 0.3616 12739TIP3 OH294790 1.527 5.759 8.958 -0.2985 0.0181 0.0826 12739TIP3 H194791 1.555 5.848 8.977 -0.1015 -0.2063 0.8630 12739TIP3 H294792 1.581 5.703 9.014 -0.9001 -0.5474 0.1157 12740TIP3 OH294793 1.754 10.361 0.708 -0.8094 -0.0252 0.8685 12740TIP3 H194794 1.845 10.383 0.690 -1.4826 1.2362 -1.3817 12740TIP3 H294795 1.757 10.272 0.743 1.1245 -1.1017 -1.7256 12741TIP3 OH294796 1.341 9.992 2.835 -0.3620 0.2975 0.6594 12741TIP3 H194797 1.262 10.017 2.884 -1.1990 0.4844 -0.7469 12741TIP3 H294798 1.324 10.018 2.745 1.4206 0.5553 0.3512 12742TIP3 OH294799 10.237 7.659 9.177 0.3049 -0.1012 -0.3259 12742TIP3 H194800 10.162 7.670 9.119 -1.7112 -1.7287 1.7646 12742TIP3 H294801 10.250 7.564 9.182 0.9520 0.0345 1.2039 12743TIP3 OH294802 11.300 3.581 13.044 0.1469 0.4541 0.3402 12743TIP3 H194803 11.343 3.527 13.110 0.0019 0.2145 0.2400 12743TIP3 H294804 11.317 3.537 12.961 -1.7050 -0.5967 0.4692 12744TIP3 OH294805 4.871 4.176 11.405 0.3271 0.6096 0.0461 12744TIP3 H194806 4.934 4.107 11.385 -0.8718 -0.6092 0.2908 12744TIP3 H294807 4.875 4.235 11.329 1.7364 0.5787 0.0676 12745TIP3 OH294808 7.604 6.481 9.095 0.9214 -0.0536 -0.0735 12745TIP3 H194809 7.646 6.553 9.048 2.5980 -1.5488 -1.0082 12745TIP3 H294810 7.664 6.407 9.084 -0.6112 -1.5455 1.0350 12746TIP3 OH294811 8.692 7.816 2.773 0.5672 -0.4364 -0.8302 12746TIP3 H194812 8.665 7.901 2.810 0.1304 -0.9818 0.1511 12746TIP3 H294813 8.619 7.757 2.793 1.5912 -1.4529 0.0393 12747TIP3 OH294814 3.501 5.216 4.317 -0.5213 -0.1324 0.0404 12747TIP3 H194815 3.510 5.211 4.222 -0.1641 -0.3272 0.0808 12747TIP3 H294816 3.590 5.233 4.348 -0.4041 -1.3515 0.4243 12748TIP3 OH294817 6.371 11.161 1.042 0.4507 0.3737 0.3930 12748TIP3 H194818 6.362 11.150 0.948 0.6632 0.9092 0.3030 12748TIP3 H294819 6.465 11.153 1.059 0.6741 2.2536 0.2665 12749TIP3 OH294820 9.889 10.503 9.293 -0.9243 -0.2975 0.5580 12749TIP3 H194821 9.870 10.597 9.284 0.6583 0.2233 2.0911 12749TIP3 H294822 9.834 10.475 9.366 -0.7821 -0.3678 0.6376 12750TIP3 OH294823 0.421 6.800 1.410 0.3675 0.5729 -0.3011 12750TIP3 H194824 0.487 6.860 1.445 -0.1652 -0.7888 3.5003 12750TIP3 H294825 0.338 6.834 1.444 -0.1654 -1.0818 0.1249 12751TIP3 OH294826 2.087 3.840 10.640 -0.7258 -0.1912 0.2699 12751TIP3 H194827 2.025 3.867 10.572 -1.3784 1.2311 1.3811 12751TIP3 H294828 2.035 3.839 10.721 0.6785 1.0612 1.2353 12752TIP3 OH294829 2.094 4.543 4.115 0.4324 0.0953 -0.2719 12752TIP3 H194830 2.190 4.539 4.110 0.3280 -1.0948 -2.6022 12752TIP3 H294831 2.071 4.474 4.178 1.0986 1.0541 1.0826 12753TIP3 OH294832 1.557 8.927 3.670 0.2938 -0.3346 -0.2407 12753TIP3 H194833 1.465 8.954 3.668 0.8824 1.9748 0.3161 12753TIP3 H294834 1.571 8.898 3.760 -0.2231 -2.1815 -0.7169 12754TIP3 OH294835 10.025 6.850 8.843 0.0338 -0.2944 -0.3126 12754TIP3 H194836 9.959 6.906 8.886 -0.5986 -2.8086 2.3169 12754TIP3 H294837 10.016 6.870 8.750 -0.4997 3.4818 0.3833 12755TIP3 OH294838 7.669 7.099 9.090 0.3171 0.0364 0.0290 12755TIP3 H194839 7.696 7.184 9.125 0.5396 -0.1775 0.3872 12755TIP3 H294840 7.677 7.039 9.164 1.4917 -0.5773 -0.5657 12756TIP3 OH294841 8.597 5.128 12.715 0.6578 -0.1726 0.3999 12756TIP3 H194842 8.659 5.200 12.720 -0.9914 1.3502 0.0960 12756TIP3 H294843 8.586 5.099 12.806 1.7441 -0.4206 0.4560 12757TIP3 OH294844 5.834 9.614 9.653 0.2743 -0.3009 0.1897 12757TIP3 H194845 5.862 9.659 9.733 -0.0398 -0.1679 0.2269 12757TIP3 H294846 5.867 9.525 9.663 1.4517 0.0777 -0.1673 12758TIP3 OH294847 7.039 11.038 0.112 0.4383 0.0233 -0.5579 12758TIP3 H194848 7.002 11.039 0.023 0.0754 -1.0830 -0.4432 12758TIP3 H294849 6.968 11.070 0.167 -0.2493 -1.6909 -0.3898 12759TIP3 OH294850 8.110 1.254 12.383 -0.1006 0.3486 0.1628 12759TIP3 H194851 8.048 1.267 12.455 1.7805 1.9258 1.5961 12759TIP3 H294852 8.183 1.205 12.422 0.6864 0.6924 -0.8299 12760TIP3 OH294853 1.676 6.110 11.412 0.1318 -0.1464 0.3500 12760TIP3 H194854 1.730 6.178 11.372 -0.7660 0.0841 -0.5189 12760TIP3 H294855 1.590 6.121 11.372 0.1388 -2.2827 -0.4334 12761TIP3 OH294856 11.508 11.185 9.998 0.2756 0.0263 0.5759 12761TIP3 H194857 11.458 11.196 10.078 -2.1935 -1.2474 -0.6665 12761TIP3 H294858 11.500 11.091 9.978 2.0355 0.0590 -0.4181 12762TIP3 OH294859 0.660 7.076 1.341 -0.0930 -0.6988 0.3330 12762TIP3 H194860 0.668 7.040 1.429 -0.1006 1.5695 1.3309 12762TIP3 H294861 0.712 7.018 1.286 2.3419 -0.5477 2.3230 12763TIP3 OH294862 7.425 2.047 0.947 -0.1375 0.3921 -0.3697 12763TIP3 H194863 7.427 1.953 0.961 -3.1233 0.1029 -1.2918 12763TIP3 H294864 7.421 2.084 1.035 -0.1521 -0.3975 -0.0338 12764TIP3 OH294865 3.780 0.015 0.448 -0.1307 0.4883 0.7615 12764TIP3 H194866 3.690 0.001 0.420 -0.3548 -0.6850 1.9612 12764TIP3 H294867 3.777 0.092 0.505 -0.2932 0.7221 0.4364 12765TIP3 OH294868 5.543 0.593 11.482 -0.3616 0.2023 -0.1487 12765TIP3 H194869 5.611 0.634 11.536 -1.5946 2.6061 -0.2926 12765TIP3 H294870 5.515 0.517 11.532 0.2596 0.9555 1.4088 12766TIP3 OH294871 8.885 4.357 8.845 0.5665 -0.2406 -0.2373 12766TIP3 H194872 8.808 4.312 8.811 -0.3879 -0.9259 2.6121 12766TIP3 H294873 8.950 4.350 8.774 -1.6075 -0.5096 -2.3245 12767TIP3 OH294874 1.074 6.570 10.147 -0.3004 0.2976 -0.3569 12767TIP3 H194875 1.087 6.477 10.127 0.3635 0.6552 -1.6719 12767TIP3 H294876 1.137 6.589 10.216 -1.2586 -0.4830 0.7937 12768TIP3 OH294877 1.017 6.569 1.020 0.4140 -0.2636 0.0563 12768TIP3 H194878 0.946 6.509 0.998 0.6411 -0.2599 -0.7237 12768TIP3 H294879 1.096 6.527 0.985 0.5558 0.5448 -0.6135 12769TIP3 OH294880 1.792 10.520 11.677 -0.2428 0.1988 0.3952 12769TIP3 H194881 1.759 10.609 11.692 -1.6514 0.0570 -1.4561 12769TIP3 H294882 1.886 10.526 11.695 -0.3511 1.9956 0.5725 12770TIP3 OH294883 1.591 4.082 3.250 -0.3900 -0.5944 0.2270 12770TIP3 H194884 1.675 4.041 3.272 0.2259 -0.0449 -0.9994 12770TIP3 H294885 1.549 4.019 3.191 0.6189 0.5332 -1.7730 12771TIP3 OH294886 2.370 4.574 1.713 0.4918 -0.2581 0.0943 12771TIP3 H194887 2.306 4.645 1.724 1.6839 0.7137 0.9643 12771TIP3 H294888 2.413 4.567 1.798 0.5152 -1.9499 -0.0149 12772TIP3 OH294889 1.107 3.443 12.834 -0.1623 0.3629 -0.1912 12772TIP3 H194890 1.111 3.367 12.776 -1.4515 -0.2140 0.4296 12772TIP3 H294891 1.020 3.481 12.818 -0.5289 0.2168 1.2839 12773TIP3 OH294892 6.457 1.926 9.270 0.1528 0.2178 -0.5149 12773TIP3 H194893 6.465 1.993 9.201 -1.6910 0.6409 -0.3895 12773TIP3 H294894 6.452 1.976 9.351 0.1700 -0.1498 -0.2870 12774TIP3 OH294895 3.564 0.054 0.685 -0.6518 -0.4876 -0.4881 12774TIP3 H194896 3.590 0.131 0.634 0.9453 -1.0898 -0.6423 12774TIP3 H294897 3.563 0.084 0.776 0.2871 -0.3630 -0.5151 12775TIP3 OH294898 11.614 8.787 11.459 0.0741 -0.2446 0.0588 12775TIP3 H194899 11.648 8.702 11.429 -0.1832 -1.1058 2.0512 12775TIP3 H294900 11.534 8.800 11.407 0.3669 -0.9827 -0.6008 12776TIP3 OH294901 5.029 3.552 4.377 -0.0074 0.6821 -0.1635 12776TIP3 H194902 5.052 3.625 4.321 -0.2381 0.3815 -0.6575 12776TIP3 H294903 4.993 3.486 4.318 1.3947 -0.3565 0.0715 12777TIP3 OH294904 11.215 10.476 9.364 -0.3314 -0.1614 -0.1793 12777TIP3 H194905 11.151 10.542 9.339 -2.5576 -2.2070 -0.1795 12777TIP3 H294906 11.259 10.452 9.282 -1.5819 -0.7220 -0.7132 12778TIP3 OH294907 7.728 10.303 13.398 -0.2530 -0.3077 -0.1927 12778TIP3 H194908 7.667 10.304 13.471 -0.2025 -0.5720 -0.1462 12778TIP3 H294909 7.765 10.391 13.395 1.6559 -0.9566 1.6968 12779TIP3 OH294910 0.974 3.946 10.881 0.1696 0.4137 -0.7539 12779TIP3 H194911 0.969 3.945 10.786 1.0245 -1.3773 -0.8266 12779TIP3 H294912 0.918 3.874 10.910 0.2284 0.6810 0.0733 12780TIP3 OH294913 8.001 1.951 8.638 -0.1922 -0.4251 -0.1884 12780TIP3 H194914 8.074 1.971 8.579 1.2075 -2.6617 0.6782 12780TIP3 H294915 7.947 1.888 8.590 -0.4104 -0.3706 -0.0197 12781TIP3 OH294916 9.638 10.336 12.207 -0.4965 -0.3888 0.4061 12781TIP3 H194917 9.613 10.381 12.288 0.3227 0.0807 0.4090 12781TIP3 H294918 9.596 10.250 12.214 -2.3912 0.4875 0.2186 12782TIP3 OH294919 9.215 7.412 9.495 -0.4123 -0.6344 -0.2910 12782TIP3 H194920 9.257 7.476 9.437 -1.0236 1.4304 1.4304 12782TIP3 H294921 9.288 7.359 9.529 0.2922 0.0731 -0.6557 12783TIP3 OH294922 7.509 8.209 9.835 0.0227 0.8903 -0.0324 12783TIP3 H194923 7.487 8.152 9.761 -1.3940 1.0829 0.1980 12783TIP3 H294924 7.440 8.192 9.899 0.0937 2.1844 0.4181 12784TIP3 OH294925 1.913 8.160 3.016 -0.3899 -0.4938 -0.0948 12784TIP3 H194926 1.962 8.078 3.021 -1.0658 -0.9995 -1.2932 12784TIP3 H294927 1.948 8.203 2.938 0.5290 0.7633 0.9706 12785TIP3 OH294928 4.272 11.254 0.740 0.6648 0.3513 0.2098 12785TIP3 H194929 4.180 11.248 0.716 0.6379 0.1807 0.3570 12785TIP3 H294930 4.318 11.257 0.656 0.7024 -2.0896 0.0729 12786TIP3 OH294931 8.706 7.216 9.320 0.6968 0.0361 0.6521 12786TIP3 H194932 8.707 7.121 9.310 0.3153 0.2537 -2.1644 12786TIP3 H294933 8.773 7.248 9.260 -0.1702 1.5889 0.4512 12787TIP3 OH294934 8.427 4.360 1.587 0.0886 -0.8718 0.0508 12787TIP3 H194935 8.428 4.398 1.499 1.3219 1.9544 1.1788 12787TIP3 H294936 8.519 4.343 1.607 -0.1793 -1.5113 0.7897 12788TIP3 OH294937 0.916 2.831 9.899 -0.6100 -0.0061 0.4118 12788TIP3 H194938 0.906 2.883 9.819 2.0988 -0.8816 -0.6312 12788TIP3 H294939 0.973 2.884 9.955 -0.8344 -0.2858 0.9123 12789TIP3 OH294940 1.412 3.353 9.279 -0.4343 -0.5241 0.0439 12789TIP3 H194941 1.443 3.366 9.369 -0.6820 -4.0865 0.7800 12789TIP3 H294942 1.317 3.366 9.285 -0.5140 -1.2330 0.4264 12790TIP3 OH294943 2.852 3.498 0.054 -0.5376 -0.2037 -0.2479 12790TIP3 H194944 2.929 3.537 0.013 -1.6775 1.8287 -0.6381 12790TIP3 H294945 2.830 3.558 0.125 -0.3718 -2.0636 1.4558 12791TIP3 OH294946 7.348 8.023 11.932 0.4228 0.2159 -0.2806 12791TIP3 H194947 7.285 7.966 11.976 -0.0678 0.6853 -0.3575 12791TIP3 H294948 7.323 8.112 11.958 1.9079 0.3459 0.7725 12792TIP3 OH294949 8.118 7.398 9.728 0.2400 -0.5792 -0.6073 12792TIP3 H194950 8.036 7.429 9.689 0.5350 1.0691 -0.0398 12792TIP3 H294951 8.090 7.339 9.798 -0.4721 -0.2471 -0.5980 12793TIP3 OH294952 1.819 0.706 1.998 -0.1671 -0.4293 -0.0008 12793TIP3 H194953 1.816 0.774 2.065 0.2345 -1.6807 1.3242 12793TIP3 H294954 1.899 0.656 2.017 0.1276 -0.6195 -1.6112 12794TIP3 OH294955 0.684 11.604 3.335 -0.3986 -0.0847 0.3642 12794TIP3 H194956 0.666 11.515 3.305 -2.3064 -0.5447 2.5671 12794TIP3 H294957 0.647 11.608 3.423 3.8483 1.4417 2.3573 12795TIP3 OH294958 1.444 9.053 11.288 0.0663 0.0466 0.2037 12795TIP3 H194959 1.406 9.133 11.324 0.3487 0.7629 -1.0018 12795TIP3 H294960 1.498 9.084 11.215 -2.2609 -1.4587 -2.3267 12796TIP3 OH294961 2.834 9.065 10.003 0.1750 -0.7286 0.0529 12796TIP3 H194962 2.870 9.092 9.919 0.0209 -1.2116 -0.1762 12796TIP3 H294963 2.898 9.003 10.038 -0.7248 -2.1096 -0.6679 12797TIP3 OH294964 6.313 4.312 12.109 -0.5998 0.1170 -0.0599 12797TIP3 H194965 6.259 4.242 12.070 -1.2056 0.2451 0.5244 12797TIP3 H294966 6.303 4.299 12.203 0.8438 -0.1840 0.0700 12798TIP3 OH294967 3.092 11.229 3.315 -0.4674 0.0092 0.1614 12798TIP3 H194968 3.100 11.307 3.369 -1.4341 -0.5471 1.1413 12798TIP3 H294969 3.073 11.262 3.227 0.5305 0.9044 0.2643 12799TIP3 OH294970 4.391 1.449 9.146 -0.0885 -0.0979 0.0524 12799TIP3 H194971 4.460 1.382 9.155 0.7654 0.8428 0.7728 12799TIP3 H294972 4.406 1.486 9.059 0.4309 0.1987 0.2586 12800TIP3 OH294973 9.922 0.974 12.555 -0.5870 -0.7152 -0.3866 12800TIP3 H194974 9.908 0.919 12.633 0.6531 -0.4330 0.0565 12800TIP3 H294975 9.957 0.915 12.489 0.2140 -0.5791 -0.0908 12801TIP3 OH294976 10.789 7.772 1.489 0.2298 0.5067 -0.2143 12801TIP3 H194977 10.822 7.857 1.517 -2.4659 1.7098 -0.3826 12801TIP3 H294978 10.778 7.780 1.395 -0.4171 0.1250 -0.1793 12802TIP3 OH294979 2.696 9.244 11.330 0.6024 -0.0396 1.0540 12802TIP3 H194980 2.626 9.235 11.394 0.2660 0.2454 0.7267 12802TIP3 H294981 2.776 9.252 11.383 0.4148 -0.5152 1.4252 12803TIP3 OH294982 10.109 7.518 10.519 -0.2614 -0.0986 0.0040 12803TIP3 H194983 10.040 7.487 10.460 0.1535 -0.5948 -0.2211 12803TIP3 H294984 10.166 7.442 10.533 -0.5727 -0.1117 1.3723 12804TIP3 OH294985 3.582 3.705 10.054 -0.2540 -0.0237 0.2576 12804TIP3 H194986 3.517 3.762 10.095 -1.7045 -0.2868 -1.5212 12804TIP3 H294987 3.531 3.633 10.017 1.1230 -0.5957 -0.6164 12805TIP3 OH294988 1.588 4.777 1.236 -0.3825 -0.2794 -0.0295 12805TIP3 H194989 1.535 4.855 1.227 1.0397 0.6807 -0.4425 12805TIP3 H294990 1.558 4.719 1.166 -1.4412 -0.1150 0.2769 12806TIP3 OH294991 2.365 1.623 4.359 -0.3486 0.5148 -0.0680 12806TIP3 H194992 2.413 1.545 4.330 -0.3488 0.9137 -1.1988 12806TIP3 H294993 2.380 1.627 4.453 0.9715 0.0378 -0.2376 12807TIP3 OH294994 9.268 3.886 10.490 -0.2327 0.0708 -0.2228 12807TIP3 H194995 9.174 3.871 10.487 -0.0607 -1.3374 0.6314 12807TIP3 H294996 9.294 3.892 10.398 -0.8509 -1.7823 -0.5590 12808TIP3 OH294997 2.264 3.193 3.275 0.0903 0.3035 0.0562 12808TIP3 H194998 2.235 3.279 3.244 0.9739 -0.4595 -3.3214 12808TIP3 H294999 2.249 3.195 3.369 -2.0654 3.2936 -0.2080 12809TIP3 OH295000 6.136 10.328 11.160 0.2189 0.3011 -0.4884 12809TIP3 H195001 6.124 10.407 11.109 2.3386 -0.0361 -1.6375 12809TIP3 H295002 6.053 10.281 11.152 -0.6321 1.8055 -0.8237 12810TIP3 OH295003 3.518 8.652 10.889 0.2760 0.3330 -0.3222 12810TIP3 H195004 3.507 8.665 10.984 0.1542 -0.3511 -0.2422 12810TIP3 H295005 3.430 8.633 10.857 0.2070 1.2327 -0.6853 12811TIP3 OH295006 2.129 7.359 11.514 -0.2740 -0.1130 0.2152 12811TIP3 H195007 2.135 7.431 11.450 -1.7139 0.7669 1.0217 12811TIP3 H295008 2.157 7.282 11.465 2.3516 1.1075 -0.4034 12812TIP3 OH295009 2.876 6.437 10.108 0.1759 -0.3994 -0.0899 12812TIP3 H195010 2.844 6.467 10.023 -0.6123 -2.2384 -0.4853 12812TIP3 H295011 2.971 6.443 10.101 0.0867 1.2911 -0.3655 12813TIP3 OH295012 11.613 5.576 9.988 -0.4339 -0.2986 -0.3414 12813TIP3 H195013 11.552 5.578 10.062 -1.1308 -1.1859 -0.8590 12813TIP3 H295014 11.691 5.532 10.022 0.2326 1.4496 0.5186 12814TIP3 OH295015 8.762 4.118 10.718 -0.2349 0.6196 0.7760 12814TIP3 H195016 8.825 4.189 10.703 1.9380 -0.8247 2.3970 12814TIP3 H295017 8.701 4.124 10.645 2.9613 0.9156 -2.1062 12815TIP3 OH295018 6.622 2.655 1.255 0.1432 -0.5573 -0.4588 12815TIP3 H195019 6.552 2.645 1.192 0.9382 -1.5857 -1.2101 12815TIP3 H295020 6.636 2.567 1.290 -1.8184 0.2767 2.9235 12816TIP3 OH295021 1.977 10.851 9.917 -1.1044 -0.7784 -0.1095 12816TIP3 H195022 1.958 10.760 9.893 -1.4749 -0.7641 0.1151 12816TIP3 H295023 1.972 10.852 10.012 -0.5252 -0.6445 -0.0769 12817TIP3 OH295024 1.952 2.249 2.403 0.7732 0.0313 0.1257 12817TIP3 H195025 1.930 2.239 2.496 1.5563 0.3677 0.3549 12817TIP3 H295026 1.933 2.163 2.365 0.2847 -0.0591 0.5607 12818TIP3 OH295027 5.225 7.256 11.618 0.1501 -0.1853 -0.1843 12818TIP3 H195028 5.281 7.230 11.691 1.1819 0.2288 -0.7941 12818TIP3 H295029 5.155 7.308 11.659 -0.8759 -2.2529 0.8037 12819TIP3 OH295030 2.048 4.889 10.471 0.3299 -0.0572 0.0573 12819TIP3 H195031 2.139 4.865 10.489 0.6438 0.8117 -0.3007 12819TIP3 H295032 2.042 4.981 10.498 0.1123 0.5100 -1.7787 12820TIP3 OH295033 0.088 9.808 12.188 0.1438 0.4678 -0.6330 12820TIP3 H195034 0.074 9.714 12.177 -0.3505 0.4261 0.2992 12820TIP3 H295035 0.055 9.828 12.275 0.5793 1.4469 -0.6727 12821TIP3 OH295036 6.685 0.907 4.774 -0.0388 0.4475 0.6951 12821TIP3 H195037 6.753 0.840 4.768 -0.5598 -0.1199 0.9859 12821TIP3 H295038 6.608 0.861 4.809 -0.3828 1.2122 0.9837 12822TIP3 OH295039 0.963 6.528 4.311 0.1464 0.3729 0.7800 12822TIP3 H195040 0.961 6.565 4.223 -0.9209 0.6433 0.9100 12822TIP3 H295041 1.036 6.572 4.354 0.3244 0.6398 0.2045 12823TIP3 OH295042 11.164 7.022 12.175 -0.7267 0.3940 -0.1554 12823TIP3 H195043 11.160 6.936 12.133 -0.0844 0.0990 0.3755 12823TIP3 H295044 11.098 7.074 12.129 -0.8397 -0.2616 -0.7496 12824TIP3 OH295045 11.127 9.601 0.166 0.1531 0.1589 -0.2119 12824TIP3 H195046 11.132 9.627 0.258 -0.9385 -0.7497 0.1346 12824TIP3 H295047 11.071 9.523 0.166 -1.4939 1.2527 -1.8483 12825TIP3 OH295048 9.567 6.483 9.266 0.1180 -0.0496 -0.7134 12825TIP3 H195049 9.494 6.421 9.271 0.5306 -0.5037 -0.4089 12825TIP3 H295050 9.633 6.449 9.326 1.0561 -0.2545 -1.8355 12826TIP3 OH295051 9.675 4.158 3.142 -0.0375 0.4338 -0.5063 12826TIP3 H195052 9.616 4.091 3.106 -1.3589 0.4883 1.4090 12826TIP3 H295053 9.662 4.153 3.236 1.4534 1.9541 -0.1785 12827TIP3 OH295054 2.585 1.633 9.566 -0.1500 0.0233 0.3389 12827TIP3 H195055 2.603 1.540 9.576 1.2839 0.0521 -1.5096 12827TIP3 H295056 2.669 1.677 9.579 -0.4889 0.9139 -0.2852 12828TIP3 OH295057 2.676 8.217 0.944 -0.4209 0.1491 -0.1442 12828TIP3 H195058 2.719 8.159 0.881 -1.1194 -0.0820 -0.4165 12828TIP3 H295059 2.653 8.295 0.893 -4.1130 -1.4111 -1.1194 12829TIP3 OH295060 5.090 6.806 11.540 0.2147 -0.3844 -0.0857 12829TIP3 H195061 5.043 6.877 11.496 1.9450 0.4211 -0.7246 12829TIP3 H295062 5.088 6.831 11.633 2.1204 1.4046 -0.4466 12830TIP3 OH295063 1.399 10.875 3.684 -0.7225 0.1195 0.6669 12830TIP3 H195064 1.420 10.809 3.617 -1.0697 -0.8576 1.4843 12830TIP3 H295065 1.479 10.927 3.692 -0.2558 -0.5338 0.3682 12831TIP3 OH295066 9.165 10.822 10.262 0.0126 -0.1764 0.5145 12831TIP3 H195067 9.254 10.799 10.290 -0.3807 -1.4320 0.8258 12831TIP3 H295068 9.122 10.737 10.249 -1.0879 0.4158 0.2069 12832TIP3 OH295069 6.074 9.717 12.918 -0.0011 0.2937 -0.5869 12832TIP3 H195070 6.033 9.633 12.942 0.2355 0.5478 0.7517 12832TIP3 H295071 6.007 9.762 12.867 -0.0791 -0.7601 -1.4738 12833TIP3 OH295072 0.153 2.451 10.114 0.4238 -0.0351 -0.2887 12833TIP3 H195073 0.212 2.487 10.047 1.0825 0.2298 0.4263 12833TIP3 H295074 0.075 2.507 10.110 -0.2274 -0.9799 -1.9227 12834TIP3 OH295075 8.911 4.883 11.385 -0.8874 0.2595 0.4796 12834TIP3 H195076 8.959 4.802 11.366 -2.0769 -0.5284 0.6685 12834TIP3 H295077 8.819 4.860 11.369 -1.3057 1.4142 1.0943 12835TIP3 OH295078 1.539 3.094 12.921 0.4761 0.3152 -0.2058 12835TIP3 H195079 1.482 3.101 12.844 -1.5185 -0.1149 1.1798 12835TIP3 H295080 1.623 3.065 12.885 -0.2886 0.4383 -2.2519 12836TIP3 OH295081 0.609 4.448 11.141 0.3363 0.6711 0.0864 12836TIP3 H195082 0.651 4.375 11.096 0.7281 -0.2204 1.8240 12836TIP3 H295083 0.662 4.524 11.117 0.3315 0.2899 -1.1928 12837TIP3 OH295084 2.797 9.653 0.732 -0.2557 1.0309 0.4164 12837TIP3 H195085 2.798 9.603 0.814 -1.4548 -0.3475 -0.3517 12837TIP3 H295086 2.853 9.603 0.673 -1.5482 0.5028 -0.3938 12838TIP3 OH295087 1.510 4.008 12.202 0.5314 0.6289 0.2726 12838TIP3 H195088 1.486 3.965 12.285 1.9466 -1.0421 -0.1228 12838TIP3 H295089 1.426 4.029 12.161 -0.2990 -1.7599 0.5474 12839TIP3 OH295090 0.619 4.749 10.503 0.5165 -0.6338 -0.4600 12839TIP3 H195091 0.704 4.756 10.459 1.3897 -2.2092 0.8686 12839TIP3 H295092 0.626 4.809 10.577 -1.3641 2.8893 -2.8558 12840TIP3 OH295093 3.992 10.970 9.424 -0.1952 0.2724 -0.2397 12840TIP3 H195094 4.082 11.001 9.423 -0.6828 1.9860 1.3235 12840TIP3 H295095 3.956 10.998 9.340 1.2074 -2.2382 -1.7638 12841TIP3 OH295096 3.349 7.957 12.715 0.1999 -0.0840 0.2101 12841TIP3 H195097 3.318 7.960 12.624 1.9685 0.6634 -0.4087 12841TIP3 H295098 3.337 7.865 12.741 -0.5409 -0.2582 -0.6990 12842TIP3 OH295099 6.252 6.464 9.737 -0.1540 0.6420 0.5264 12842TIP3 H195100 6.333 6.469 9.788 -1.6573 -2.2573 3.5706 12842TIP3 H295101 6.199 6.537 9.769 0.4002 1.2410 0.1060 12843TIP3 OH295102 8.803 8.829 1.021 0.2301 0.1208 -0.3373 12843TIP3 H195103 8.715 8.800 0.999 -0.5526 0.8642 1.5694 12843TIP3 H295104 8.820 8.792 1.107 1.0981 1.3478 0.0546 12844TIP3 OH295105 6.733 2.000 9.613 0.4152 0.0996 -0.2502 12844TIP3 H195106 6.781 1.918 9.622 0.2281 0.0564 0.4556 12844TIP3 H295107 6.650 1.984 9.656 1.1609 1.2837 1.7993 12845TIP3 OH295108 4.519 2.373 1.826 0.0458 -0.6943 -0.0352 12845TIP3 H195109 4.615 2.375 1.815 0.1000 0.2980 0.5244 12845TIP3 H295110 4.500 2.449 1.880 -1.1392 -0.5236 -0.6627 12846TIP3 OH295111 2.245 5.261 9.971 -0.2051 0.3782 -0.2730 12846TIP3 H195112 2.275 5.347 10.003 1.2152 -0.1674 -0.0528 12846TIP3 H295113 2.207 5.219 10.048 -0.7766 0.7518 -0.3489 12847TIP3 OH295114 0.630 7.345 10.684 0.3044 0.1901 0.0383 12847TIP3 H195115 0.593 7.426 10.717 0.6847 0.6686 -0.6856 12847TIP3 H295116 0.711 7.371 10.640 0.3803 -0.5621 -0.2902 12848TIP3 OH295117 6.435 6.052 2.166 -0.0474 -0.2708 0.4352 12848TIP3 H195118 6.382 6.085 2.238 1.7357 1.0018 1.2377 12848TIP3 H295119 6.417 5.958 2.165 -0.1418 -0.3273 2.5513 12849TIP3 OH295120 1.547 6.593 0.437 -0.0960 -0.1625 0.3689 12849TIP3 H195121 1.639 6.595 0.408 -0.2059 -0.8826 -0.0347 12849TIP3 H295122 1.504 6.532 0.377 -1.1033 1.0382 -0.1963 12850TIP3 OH295123 5.888 2.769 10.114 0.1488 -0.6230 0.2018 12850TIP3 H195124 5.874 2.825 10.191 -1.8573 0.1101 -0.6307 12850TIP3 H295125 5.955 2.815 10.064 -1.1061 0.8287 -0.2194 12851TIP3 OH295126 8.803 8.663 3.335 0.1840 0.0936 -0.3768 12851TIP3 H195127 8.733 8.712 3.292 -0.2242 -0.7671 -0.7132 12851TIP3 H295128 8.851 8.621 3.264 0.2032 -0.4280 -0.0627 12852TIP3 OH295129 7.578 1.485 12.500 0.4312 0.0666 -0.8472 12852TIP3 H195130 7.577 1.581 12.502 -0.8490 0.0600 0.0120 12852TIP3 H295131 7.671 1.462 12.501 0.7459 1.2852 -0.0357 12853TIP3 OH295132 10.088 3.079 3.543 -0.0248 -0.2269 0.3396 12853TIP3 H195133 10.059 3.084 3.452 -1.2377 1.5331 0.7665 12853TIP3 H295134 10.178 3.112 3.541 -0.2879 0.4941 -0.1371 12854TIP3 OH295135 10.497 3.677 12.606 -0.0997 -0.4275 0.1168 12854TIP3 H195136 10.411 3.705 12.637 -0.1514 -0.9136 0.4253 12854TIP3 H295137 10.521 3.604 12.663 0.9519 0.3202 0.6665 12855TIP3 OH295138 9.300 3.381 12.288 -0.2986 0.4542 0.2396 12855TIP3 H195139 9.350 3.348 12.363 -1.4154 -0.4469 0.6270 12855TIP3 H295140 9.312 3.476 12.290 0.8570 0.3061 0.6992 12856TIP3 OH295141 7.004 3.474 12.643 0.1833 0.2746 1.0066 12856TIP3 H195142 7.052 3.557 12.648 0.9207 -0.0075 -0.5871 12856TIP3 H295143 6.913 3.501 12.633 0.1757 0.8440 2.3649 12857TIP3 OH295144 1.602 7.528 4.343 -0.1296 -0.2188 -0.4850 12857TIP3 H195145 1.582 7.435 4.353 -1.1788 -0.1144 -1.4357 12857TIP3 H295146 1.605 7.541 4.249 -1.2527 0.9553 -0.3851 12858TIP3 OH295147 4.577 6.796 3.281 0.4798 0.4741 0.1806 12858TIP3 H195148 4.621 6.869 3.237 1.2276 0.9603 1.6850 12858TIP3 H295149 4.634 6.721 3.267 -0.0053 0.2810 -0.8780 12859TIP3 OH295150 10.643 4.487 10.284 -0.4594 -0.3049 0.1615 12859TIP3 H195151 10.638 4.414 10.222 -0.4867 0.8822 -1.3046 12859TIP3 H295152 10.735 4.491 10.309 -0.6973 -1.7113 1.4023 12860TIP3 OH295153 5.451 0.241 3.078 0.2787 -0.0774 0.0745 12860TIP3 H195154 5.404 0.237 2.995 -0.2930 -2.5306 0.4286 12860TIP3 H295155 5.541 0.265 3.053 0.2926 -1.4454 -1.3780 12861TIP3 OH295156 3.663 5.945 11.663 -0.0885 0.5310 0.0904 12861TIP3 H195157 3.577 5.955 11.621 -0.2752 1.5283 0.6648 12861TIP3 H295158 3.670 5.852 11.682 -0.6579 0.3065 -0.7701 12862TIP3 OH295159 3.117 7.299 9.997 -0.1100 -0.3821 -0.1063 12862TIP3 H195160 3.149 7.237 10.063 0.7262 -0.8133 -0.8914 12862TIP3 H295161 3.023 7.284 9.993 -0.0707 -0.8278 0.4949 12863TIP3 OH295162 2.779 7.000 11.193 0.4842 -0.2465 -0.4790 12863TIP3 H195163 2.853 7.060 11.192 2.0390 -2.0682 -1.6649 12863TIP3 H295164 2.796 6.942 11.267 -1.5506 1.2891 1.3235 12864TIP3 OH295165 8.073 10.447 12.062 -0.0117 0.3644 0.6739 12864TIP3 H195166 8.044 10.531 12.096 2.8761 2.2643 -1.1480 12864TIP3 H295167 8.125 10.409 12.133 1.1192 1.5410 0.4987 12865TIP3 OH295168 8.510 7.958 3.705 -0.1454 -0.3068 0.3067 12865TIP3 H195169 8.443 7.891 3.719 -1.4518 0.5495 -1.4609 12865TIP3 H295170 8.559 7.927 3.629 -0.8587 0.7663 -0.6265 12866TIP3 OH295171 10.329 4.027 12.106 -0.1313 0.2434 -0.0626 12866TIP3 H195172 10.372 4.111 12.123 0.5465 -0.2328 0.6352 12866TIP3 H295173 10.393 3.961 12.133 -1.6291 -0.4908 2.0166 12867TIP3 OH295174 4.641 8.219 1.237 0.4443 0.4763 0.2978 12867TIP3 H195175 4.648 8.312 1.254 0.6680 0.1559 2.1447 12867TIP3 H295176 4.712 8.180 1.287 0.2365 -0.7104 -0.2927 12868TIP3 OH295177 7.203 7.784 3.949 0.0847 0.0496 -0.0040 12868TIP3 H195178 7.144 7.729 4.001 0.4349 -1.0875 -0.7808 12868TIP3 H295179 7.146 7.850 3.909 -0.3033 0.4418 1.1462 12869TIP3 OH295180 2.459 3.500 0.432 -0.2431 -0.6190 0.4459 12869TIP3 H195181 2.423 3.442 0.365 0.6351 -0.0569 -0.5471 12869TIP3 H295182 2.456 3.448 0.512 1.1754 -2.3262 -0.5392 12870TIP3 OH295183 0.743 4.835 10.756 0.0807 0.3225 -0.4225 12870TIP3 H195184 0.783 4.754 10.786 0.2446 1.3434 2.4944 12870TIP3 H295185 0.811 4.878 10.704 -0.4148 -1.8157 -3.0480 12871TIP3 OH295186 11.534 4.408 2.603 -0.4366 -0.2803 0.1597 12871TIP3 H195187 11.476 4.424 2.678 -0.1526 0.3925 0.2441 12871TIP3 H295188 11.488 4.446 2.529 0.4388 1.3885 0.4338 12872TIP3 OH295189 0.503 1.112 12.306 -0.2274 0.1474 -0.0956 12872TIP3 H195190 0.588 1.151 12.326 -0.6414 1.7679 -1.2721 12872TIP3 H295191 0.464 1.096 12.391 1.5917 -1.5168 0.5032 12873TIP3 OH295192 9.537 8.219 12.053 0.1027 0.4070 -0.2421 12873TIP3 H195193 9.583 8.214 12.137 0.6917 0.6135 -0.5483 12873TIP3 H295194 9.584 8.157 11.997 -0.0062 0.6060 -0.5510 12874TIP3 OH295195 3.225 10.138 11.374 -0.7147 0.2585 -0.2842 12874TIP3 H195196 3.205 10.142 11.281 1.0236 -0.5207 -0.7390 12874TIP3 H295197 3.298 10.199 11.386 -1.4334 0.9561 0.7423 12875TIP3 OH295198 2.581 6.525 0.795 0.0062 -0.1904 -0.2126 12875TIP3 H195199 2.661 6.503 0.843 0.4562 -0.1590 -0.9271 12875TIP3 H295200 2.610 6.538 0.705 -0.4321 1.9712 -0.1033 12876TIP3 OH295201 7.410 6.388 10.936 -0.2037 -0.1054 -0.0680 12876TIP3 H195202 7.367 6.466 10.903 -1.3611 -0.7113 -0.0318 12876TIP3 H295203 7.414 6.402 11.031 -0.7327 -0.2369 -0.0218 12877TIP3 OH295204 7.197 6.445 10.419 -0.3894 -0.2170 0.5757 12877TIP3 H195205 7.272 6.406 10.374 -0.6308 -1.2478 1.0348 12877TIP3 H295206 7.234 6.482 10.499 -0.2945 -0.2811 0.5612 12878TIP3 OH295207 2.218 4.751 0.711 0.6105 -0.5657 -0.0378 12878TIP3 H195208 2.296 4.747 0.767 0.0824 -3.4045 0.6866 12878TIP3 H295209 2.145 4.755 0.773 0.0949 -1.6428 -0.5480 12879TIP3 OH295210 6.610 8.566 3.104 -0.4161 -0.1228 -0.3208 12879TIP3 H195211 6.644 8.584 3.191 1.3832 2.1964 -1.4134 12879TIP3 H295212 6.592 8.472 3.104 -1.3859 -0.0458 2.7984 12880TIP3 OH295213 7.487 9.764 11.089 0.3852 -0.6966 0.6758 12880TIP3 H195214 7.467 9.771 11.182 -0.2333 -2.1335 0.6722 12880TIP3 H295215 7.531 9.680 11.079 1.2030 -0.1858 -0.2164 12881TIP3 OH295216 10.342 4.194 10.099 0.1576 0.2492 0.6682 12881TIP3 H195217 10.284 4.164 10.170 -1.2542 -0.2801 -0.6515 12881TIP3 H295218 10.396 4.118 10.078 1.6974 0.8565 2.1660 12882TIP3 OH295219 3.391 5.206 8.997 -0.0457 0.2043 0.5929 12882TIP3 H195220 3.344 5.215 9.080 -1.1277 0.1930 0.0067 12882TIP3 H295221 3.357 5.277 8.943 1.7326 1.1417 0.6235 12883TIP3 OH295222 3.621 6.194 3.817 -0.3521 -0.4123 -0.0603 12883TIP3 H195223 3.581 6.262 3.763 2.1588 0.4382 -0.9886 12883TIP3 H295224 3.657 6.132 3.753 -2.0172 -2.3543 0.7667 12884TIP3 OH295225 3.875 1.089 11.104 -0.3844 -0.2774 -0.0322 12884TIP3 H195226 3.830 1.159 11.056 0.2739 -0.8626 -1.5865 12884TIP3 H295227 3.878 1.120 11.194 -0.9571 1.2584 -0.5036 12885TIP3 OH295228 11.171 9.630 12.926 -0.5930 -0.2992 -0.1987 12885TIP3 H195229 11.170 9.569 12.999 -0.3798 0.0959 0.1334 12885TIP3 H295230 11.083 9.623 12.888 -0.7638 -0.3693 0.2063 12886TIP3 OH295231 0.365 9.015 9.816 -0.2382 -0.1535 0.4416 12886TIP3 H195232 0.389 8.968 9.736 -0.7967 -1.2388 0.8933 12886TIP3 H295233 0.272 8.998 9.827 -0.1558 -0.0827 1.3614 12887TIP3 OH295234 2.625 3.704 9.243 -0.6995 0.0623 0.2817 12887TIP3 H195235 2.677 3.730 9.167 0.9208 0.2145 1.3941 12887TIP3 H295236 2.569 3.634 9.209 0.4050 -0.2935 -0.9272 12888TIP3 OH295237 10.345 8.941 10.395 -0.1475 -0.0394 -0.0681 12888TIP3 H195238 10.413 8.955 10.461 0.5358 1.2793 -0.9966 12888TIP3 H295239 10.322 8.849 10.402 1.9366 -0.5935 0.1079 12889TIP3 OH295240 4.397 1.266 10.238 -0.1212 0.2601 0.1772 12889TIP3 H195241 4.323 1.250 10.178 0.4216 -0.4788 -0.3058 12889TIP3 H295242 4.370 1.343 10.289 -1.5447 -0.4429 0.5293 12890TIP3 OH295243 0.643 6.356 11.339 -0.1415 -0.1131 -0.5877 12890TIP3 H195244 0.599 6.313 11.412 0.4842 1.5810 0.8777 12890TIP3 H295245 0.595 6.438 11.327 -0.2607 -0.3732 -2.1569 12891TIP3 OH295246 1.686 8.804 2.681 -0.2953 -0.4201 0.2658 12891TIP3 H195247 1.730 8.852 2.611 1.0534 -1.1268 0.5722 12891TIP3 H295248 1.696 8.712 2.657 -0.5536 -0.6359 0.9568 12892TIP3 OH295249 0.223 8.246 12.583 -0.6325 -0.0125 -0.0173 12892TIP3 H195250 0.133 8.255 12.550 -0.0883 1.6560 -1.1616 12892TIP3 H295251 0.278 8.251 12.505 0.4849 -0.9292 0.6801 12893TIP3 OH295252 10.264 3.441 10.772 0.5925 0.2315 -0.0247 12893TIP3 H195253 10.354 3.473 10.769 1.4153 -1.9694 -0.2366 12893TIP3 H295254 10.264 3.364 10.716 -1.1926 -0.3615 0.7249 12894TIP3 OH295255 1.066 6.280 1.087 0.2153 -0.4755 -0.0098 12894TIP3 H195256 0.993 6.222 1.064 -1.9428 2.2752 -0.6670 12894TIP3 H295257 1.133 6.262 1.021 -2.1856 0.8092 -3.0167 12895TIP3 OH295258 10.097 9.938 10.147 0.1579 0.1053 0.4031 12895TIP3 H195259 10.099 9.898 10.234 -2.2771 -0.9387 0.0458 12895TIP3 H295260 10.085 9.864 10.088 -0.6368 1.0215 -0.6109 12896TIP3 OH295261 11.598 10.290 8.563 0.0417 -0.5935 0.2892 12896TIP3 H195262 11.573 10.381 8.549 1.9176 -0.3422 -1.8138 12896TIP3 H295263 11.542 10.240 8.503 -1.6326 -1.0082 2.0821 12897TIP3 OH295264 5.025 7.241 11.070 -0.2879 -0.6679 -0.0017 12897TIP3 H195265 5.114 7.243 11.036 -0.3239 -2.4914 -0.2953 12897TIP3 H295266 4.970 7.262 10.995 -0.1288 0.9350 0.2846 12898TIP3 OH295267 6.497 8.290 11.120 0.0029 -0.0002 0.2073 12898TIP3 H195268 6.492 8.251 11.033 3.2453 -0.3315 0.0375 12898TIP3 H295269 6.504 8.384 11.104 0.7913 -0.0758 0.0764 12899TIP3 OH295270 4.801 2.902 1.935 -0.2038 0.4507 -0.4670 12899TIP3 H195271 4.720 2.951 1.921 0.5401 1.2437 -2.3279 12899TIP3 H295272 4.779 2.813 1.909 -0.4829 0.6612 -0.9788 12900TIP3 OH295273 3.202 11.474 4.368 1.0735 -0.4632 0.1335 12900TIP3 H195274 3.148 11.508 4.297 1.8307 0.5809 0.0281 12900TIP3 H295275 3.171 11.384 4.381 -0.8767 0.1826 0.2948 12901TIP3 OH295276 1.734 5.333 11.297 -0.3700 -0.0427 0.2467 12901TIP3 H195277 1.712 5.360 11.208 0.1656 -0.2799 0.0413 12901TIP3 H295278 1.672 5.263 11.317 0.8297 -1.4390 -0.7217 12902TIP3 OH295279 1.125 1.434 11.031 0.3389 -0.2392 0.7160 12902TIP3 H195280 1.049 1.382 11.054 -1.0247 -0.0984 -2.7763 12902TIP3 H295281 1.115 1.515 11.080 -1.5331 -0.4358 0.7406 12903TIP3 OH295282 1.548 2.716 1.379 0.3507 -0.3893 -0.8506 12903TIP3 H195283 1.566 2.632 1.337 0.3504 -0.1056 -1.4259 12903TIP3 H295284 1.489 2.695 1.451 0.6648 -0.9349 -0.7499 12904TIP3 OH295285 3.239 2.997 0.396 0.3250 -0.3834 0.0350 12904TIP3 H195286 3.162 3.003 0.340 0.3991 -1.9376 -0.2841 12904TIP3 H295287 3.270 3.087 0.405 -1.8872 0.3822 0.7126 12905TIP3 OH295288 3.180 7.194 12.935 0.3000 0.6422 0.2339 12905TIP3 H195289 3.264 7.209 12.892 0.3457 -0.1446 0.0378 12905TIP3 H295290 3.115 7.214 12.868 0.3395 0.7932 0.2398 12906TIP3 OH295291 10.252 5.746 13.329 -0.1045 -0.2914 0.3080 12906TIP3 H195292 10.220 5.789 13.250 0.2376 -1.2374 -0.3609 12906TIP3 H295293 10.189 5.676 13.345 0.8489 -1.2773 -0.2076 12907TIP3 OH295294 6.304 0.257 9.319 0.3108 -0.4474 -0.4505 12907TIP3 H195295 6.213 0.235 9.299 0.2027 -1.1829 0.7830 12907TIP3 H295296 6.310 0.351 9.301 -0.4354 -0.5783 -1.4503 12908TIP3 OH295297 2.838 9.477 9.057 0.3370 -0.5775 -0.4334 12908TIP3 H195298 2.812 9.449 8.969 0.5522 0.7908 -0.9662 12908TIP3 H295299 2.922 9.520 9.043 0.9602 -1.4076 0.6476 12909TIP3 OH295300 6.344 7.333 13.165 -0.2603 -0.1574 -0.2041 12909TIP3 H195301 6.420 7.278 13.178 0.1590 0.6538 0.9752 12909TIP3 H295302 6.379 7.421 13.152 -0.9595 0.5460 2.0319 12910TIP3 OH295303 2.771 10.493 10.017 0.1279 0.4313 -0.4934 12910TIP3 H195304 2.734 10.406 10.024 1.0381 0.0765 0.0057 12910TIP3 H295305 2.820 10.492 9.934 0.7499 0.2277 -0.1263 12911TIP3 OH295306 2.061 8.585 12.063 -0.0577 0.0580 -0.3925 12911TIP3 H195307 2.058 8.527 12.139 1.3118 0.9648 0.3856 12911TIP3 H295308 1.990 8.554 12.006 0.5274 -2.2811 0.0626 12912TIP3 OH295309 8.320 4.861 1.126 -0.3774 0.3091 0.2220 12912TIP3 H195310 8.241 4.842 1.075 -0.5646 2.8241 -0.6004 12912TIP3 H295311 8.390 4.863 1.062 -0.2912 1.6095 0.3267 12913TIP3 OH295312 1.387 5.759 3.780 0.3731 -0.0755 -0.1754 12913TIP3 H195313 1.318 5.820 3.807 0.4185 -0.1125 0.0207 12913TIP3 H295314 1.462 5.814 3.760 0.5223 -0.0907 0.3281 12914TIP3 OH295315 2.594 6.899 1.936 0.0553 -0.3713 0.1203 12914TIP3 H195316 2.610 6.882 2.028 0.3537 0.3692 0.2113 12914TIP3 H295317 2.570 6.992 1.932 1.8130 0.0989 -0.7460 12915TIP3 OH295318 0.144 10.968 0.193 -0.2914 0.2536 -0.0691 12915TIP3 H195319 0.137 10.953 0.287 -2.4818 -0.1462 -0.2483 12915TIP3 H295320 0.155 10.880 0.155 -1.6464 0.1837 -0.3261 12916TIP3 OH295321 4.059 9.147 12.436 0.1137 0.1579 0.3724 12916TIP3 H195322 4.114 9.217 12.402 -0.5651 0.8375 0.6451 12916TIP3 H295323 4.008 9.188 12.506 0.1136 -0.7490 0.9175 12917TIP3 OH295324 9.605 8.638 12.470 0.3754 0.1929 0.3290 12917TIP3 H195325 9.519 8.626 12.430 -0.4515 1.4408 1.6251 12917TIP3 H295326 9.623 8.732 12.463 1.2515 0.0781 0.7924 12918TIP3 OH295327 6.946 9.108 11.773 -0.4633 -0.1195 -0.4315 12918TIP3 H195328 7.012 9.074 11.833 -0.5386 1.4172 0.5496 12918TIP3 H295329 6.990 9.110 11.688 -0.0617 -1.4382 -0.2747 12919TIP3 OH295330 4.751 3.592 1.675 -0.5443 -0.0355 -0.1092 12919TIP3 H195331 4.781 3.683 1.680 -1.0233 0.1505 -0.5162 12919TIP3 H295332 4.828 3.543 1.646 -0.0688 0.1173 0.8402 12920TIP3 OH295333 6.044 8.480 9.560 0.2137 0.7599 0.0568 12920TIP3 H195334 6.121 8.493 9.504 0.3084 2.0600 0.4433 12920TIP3 H295335 6.041 8.559 9.614 -0.0515 -0.3183 1.6922 12921TIP3 OH295336 1.032 6.718 0.730 -0.0020 -0.2583 0.2337 12921TIP3 H195337 0.941 6.731 0.702 0.1470 1.4275 0.4815 12921TIP3 H295338 1.029 6.729 0.825 0.2821 -1.3919 0.3899 12922TIP3 OH295339 2.204 7.423 13.335 0.4803 0.1565 -0.0504 12922TIP3 H195340 2.125 7.412 13.283 1.1555 -0.6853 -0.9451 12922TIP3 H295341 2.196 7.360 13.406 0.6701 -0.4519 -0.5607 12923TIP3 OH295342 4.298 10.843 11.090 -0.0997 -0.1243 -0.1650 12923TIP3 H195343 4.224 10.887 11.048 -0.2000 0.8691 1.0193 12923TIP3 H295344 4.258 10.778 11.148 -0.0043 -0.3668 -0.3675 12924TIP3 OH295345 3.636 4.746 8.600 -0.1665 -0.5439 0.5285 12924TIP3 H195346 3.594 4.788 8.525 0.3776 -2.3065 -0.8427 12924TIP3 H295347 3.695 4.813 8.635 -1.3708 0.7357 0.2057 12925TIP3 OH295348 8.842 10.852 10.070 -0.0085 0.1866 -0.8802 12925TIP3 H195349 8.845 10.878 9.978 0.2034 -1.0592 -1.2521 12925TIP3 H295350 8.753 10.819 10.082 0.4301 -1.1666 -1.1123 12926TIP3 OH295351 1.634 8.602 13.075 0.1384 0.2381 0.8151 12926TIP3 H195352 1.634 8.674 13.012 -0.8892 0.8793 1.5175 12926TIP3 H295353 1.588 8.531 13.030 0.6841 0.1912 0.3189 12927TIP3 OH295354 5.470 8.770 9.751 0.6488 -0.4677 -0.5134 12927TIP3 H195355 5.447 8.685 9.715 0.9566 -0.5176 -0.5965 12927TIP3 H295356 5.452 8.832 9.680 0.1766 -0.4280 -0.3664 12928TIP3 OH295357 2.329 8.416 11.575 0.0981 0.6533 0.2426 12928TIP3 H195358 2.424 8.411 11.587 0.2679 1.6604 -0.5374 12928TIP3 H295359 2.293 8.402 11.662 0.9886 0.8726 0.6555 12929TIP3 OH295360 3.708 4.083 8.782 0.0442 0.1145 -0.4484 12929TIP3 H195361 3.733 4.070 8.691 -1.3694 -0.6958 -0.7596 12929TIP3 H295362 3.717 4.177 8.796 2.6094 -0.0379 -0.6567 12930TIP3 OH295363 0.210 4.589 10.914 0.3427 0.2216 -0.2109 12930TIP3 H195364 0.199 4.535 10.992 -0.0179 -0.5800 -0.8005 12930TIP3 H295365 0.121 4.609 10.886 0.3963 -1.3126 -1.6301 12931TIP3 OH295366 4.030 4.415 4.745 0.4738 0.2766 -0.7685 12931TIP3 H195367 3.948 4.366 4.734 -0.9328 2.6495 -1.7753 12931TIP3 H295368 4.048 4.412 4.838 -0.4943 -0.7411 -0.5979 12932TIP3 OH295369 9.604 3.285 12.044 0.3747 -0.4370 -0.0148 12932TIP3 H195370 9.555 3.260 12.122 -0.2242 0.1008 -0.2119 12932TIP3 H295371 9.694 3.255 12.061 -0.2045 -2.2992 -0.0518 12933TIP3 OH295372 8.532 0.337 0.069 0.5977 0.5110 -0.3431 12933TIP3 H195373 8.521 0.241 0.068 -1.2774 0.6591 0.3256 12933TIP3 H295374 8.577 0.357 -0.012 3.5727 -1.1663 0.7436 12934TIP3 OH295375 8.936 4.574 11.340 -0.0063 -0.0315 0.3596 12934TIP3 H195376 9.024 4.597 11.310 -0.3895 1.3627 0.2059 12934TIP3 H295377 8.918 4.490 11.300 1.3072 -0.4051 0.5047 12935TIP3 OH295378 1.422 3.248 1.172 0.0994 -0.6614 -0.0118 12935TIP3 H195379 1.505 3.295 1.186 -0.8313 1.1099 -0.1231 12935TIP3 H295380 1.413 3.191 1.248 -0.2311 1.7004 1.8343 12936TIP3 OH295381 5.799 7.273 10.130 -0.0867 0.2708 -0.2707 12936TIP3 H195382 5.787 7.317 10.045 -0.8440 -0.0050 -0.3166 12936TIP3 H295383 5.894 7.268 10.141 0.1059 -1.6941 -2.1596 12937TIP3 OH295384 8.930 2.477 2.411 -0.1435 -0.6039 -0.1283 12937TIP3 H195385 8.981 2.544 2.457 3.0979 -2.3321 -0.8723 12937TIP3 H295386 8.840 2.490 2.442 0.6512 2.7116 1.2729 12938TIP3 OH295387 8.344 1.217 13.005 -0.2863 -0.3151 -0.0756 12938TIP3 H195388 8.376 1.304 13.029 -2.3904 0.6588 -0.5042 12938TIP3 H295389 8.378 1.201 12.917 2.7174 -1.3906 1.1594 12939TIP3 OH295390 2.065 8.150 12.696 0.6593 0.3582 0.5889 12939TIP3 H195391 2.042 8.243 12.684 0.7133 0.1655 -1.2212 12939TIP3 H295392 1.998 8.116 12.755 -1.2936 0.8107 -1.2779 12940TIP3 OH295393 2.062 0.199 11.041 -0.2417 0.0790 0.2122 12940TIP3 H195394 2.109 0.276 11.009 2.3492 -2.4467 -2.6744 12940TIP3 H295395 2.124 0.157 11.101 -0.2150 -1.4069 -0.8138 12941TIP3 OH295396 3.816 2.609 5.524 0.0966 -0.0812 0.2048 12941TIP3 H195397 3.758 2.538 5.551 -0.5824 -0.0933 -1.2330 12941TIP3 H295398 3.892 2.600 5.582 -0.4645 -1.2675 0.8061 12942TIP3 OH295399 2.057 6.371 11.024 -0.4989 0.2594 0.4970 12942TIP3 H195400 2.025 6.281 11.017 -0.7692 0.4638 -2.5343 12942TIP3 H295401 2.128 6.367 11.087 -0.2507 -2.1918 0.1513 12943TIP3 OH295402 3.812 4.253 2.889 -0.0694 0.6651 0.0822 12943TIP3 H195403 3.847 4.265 2.977 -0.7197 -1.2496 0.6533 12943TIP3 H295404 3.727 4.211 2.903 -0.3953 0.7504 -1.4625 12944TIP3 OH295405 5.933 6.928 11.275 0.4653 -0.2133 -0.0112 12944TIP3 H195406 5.841 6.927 11.249 0.5575 -2.7688 -0.4727 12944TIP3 H295407 5.930 6.932 11.371 -0.0549 1.2919 -0.0672 12945TIP3 OH295408 10.070 6.806 2.678 0.1131 0.1659 -0.6619 12945TIP3 H195409 9.985 6.790 2.639 0.8380 -0.5533 -2.0011 12945TIP3 H295410 10.118 6.725 2.667 1.0772 0.6436 -0.1659 12946TIP3 OH295411 8.420 10.457 1.470 -0.0499 -0.2740 -0.1155 12946TIP3 H195412 8.466 10.499 1.398 -0.4600 1.2355 0.4746 12946TIP3 H295413 8.336 10.503 1.475 -0.8195 -1.6366 0.1138 12947TIP3 OH295414 6.252 7.835 10.504 0.2829 0.0790 0.3348 12947TIP3 H195415 6.180 7.887 10.468 1.0506 -0.0643 -1.4871 12947TIP3 H295416 6.213 7.750 10.524 0.0138 -0.1205 -0.9785 12948TIP3 OH295417 10.501 4.613 3.621 0.0613 0.0086 0.4526 12948TIP3 H195418 10.426 4.583 3.571 -0.1976 1.6145 -0.1833 12948TIP3 H295419 10.576 4.602 3.561 -0.3295 2.4779 -0.6016 12949TIP3 OH295420 11.540 3.674 0.666 -0.1950 0.1646 0.2616 12949TIP3 H195421 11.471 3.611 0.647 0.6577 -0.3332 -1.2988 12949TIP3 H295422 11.509 3.756 0.628 -0.9659 0.5629 1.6503 12950TIP3 OH295423 3.134 3.717 10.210 0.3782 -0.2225 -0.3002 12950TIP3 H195424 3.107 3.636 10.254 0.9877 -0.8386 -1.0410 12950TIP3 H295425 3.085 3.716 10.128 -0.7516 0.9212 0.3248 12951TIP3 OH295426 4.211 11.153 11.104 0.1046 -0.0133 -0.4842 12951TIP3 H195427 4.148 11.090 11.069 -0.4674 -0.4101 1.1944 12951TIP3 H295428 4.157 11.222 11.142 0.6999 0.1289 0.1131 12952TIP3 OH295429 10.293 3.826 10.699 -0.4418 0.9396 -0.2540 12952TIP3 H195430 10.268 3.780 10.779 0.0163 -0.9547 -1.1163 12952TIP3 H295431 10.214 3.822 10.644 0.3719 -1.5265 -1.4393 12953TIP3 OH295432 5.927 4.323 10.537 0.0751 0.0937 0.1570 12953TIP3 H195433 5.998 4.376 10.501 -0.9187 1.4572 0.1219 12953TIP3 H295434 5.877 4.295 10.460 -0.9033 1.3530 0.2884 12954TIP3 OH295435 5.503 4.455 12.628 -0.9562 -0.1651 -1.0173 12954TIP3 H195436 5.461 4.528 12.673 -0.6292 -0.6741 0.1567 12954TIP3 H295437 5.553 4.495 12.557 -0.2943 0.8117 -0.0237 12955TIP3 OH295438 6.650 6.964 10.959 0.3049 0.1315 -0.0936 12955TIP3 H195439 6.617 7.050 10.984 0.9731 0.3175 0.1766 12955TIP3 H295440 6.596 6.938 10.884 -0.5429 0.3558 0.4216 12956TIP3 OH295441 10.829 8.729 12.678 0.0928 0.0938 -0.3341 12956TIP3 H195442 10.738 8.743 12.653 -0.2231 0.3941 0.8949 12956TIP3 H295443 10.880 8.783 12.618 -0.5724 0.2636 -0.7537 12957TIP3 OH295444 4.802 7.221 10.832 0.2028 0.4665 -0.0501 12957TIP3 H195445 4.757 7.163 10.894 1.1079 0.2024 0.3771 12957TIP3 H295446 4.766 7.308 10.849 -1.4064 0.0121 -0.9157 12958TIP3 OH295447 4.313 7.426 10.203 0.4316 0.2754 -0.1183 12958TIP3 H195448 4.244 7.492 10.202 1.0486 0.9536 -1.4539 12958TIP3 H295449 4.297 7.375 10.282 -1.0778 0.9508 0.0491 12959TIP3 OH295450 3.399 3.795 10.226 0.2944 -0.6045 -0.7597 12959TIP3 H195451 3.397 3.703 10.253 0.5462 -0.4040 -0.0157 12959TIP3 H295452 3.308 3.825 10.238 0.4429 -0.4634 0.1138 12960TIP3 OH295453 7.524 11.262 0.917 0.1240 -0.0442 -0.0701 12960TIP3 H195454 7.441 11.307 0.930 0.7592 0.8527 1.1287 12960TIP3 H295455 7.554 11.241 1.005 0.8817 -0.9173 -0.5130 12961TIP3 OH295456 8.844 9.315 12.674 -0.6116 0.7199 0.3405 12961TIP3 H195457 8.835 9.410 12.664 -0.3626 0.8248 1.0371 12961TIP3 H295458 8.759 9.280 12.651 -0.4853 1.0460 -0.6830 12962TIP3 OH295459 8.484 1.190 11.609 -0.2784 0.7825 0.0707 12962TIP3 H195460 8.448 1.154 11.690 -0.2592 -0.0476 -0.2733 12962TIP3 H295461 8.578 1.172 11.614 -0.5751 -1.6669 -1.2464 12963TIP3 OH295462 4.393 9.983 2.337 0.0158 -0.2164 -0.5345 12963TIP3 H195463 4.426 10.063 2.378 -1.2137 1.1490 -2.0784 12963TIP3 H295464 4.432 9.983 2.250 -0.6329 -0.8837 -0.8377 12964TIP3 OH295465 8.931 10.212 1.616 -0.3599 0.6152 -0.1579 12964TIP3 H195466 8.840 10.234 1.597 -0.0964 0.1173 -2.2507 12964TIP3 H295467 8.973 10.296 1.634 -0.6341 1.2393 -2.1567 12965TIP3 OH295468 1.011 3.732 8.655 0.4612 -0.3366 0.1233 12965TIP3 H195469 0.960 3.656 8.626 2.3004 -2.3057 1.7341 12965TIP3 H295470 1.041 3.773 8.574 -0.8948 -1.0832 -0.7916 12966TIP3 OH295471 3.716 6.099 13.238 -0.0713 -0.2217 0.0850 12966TIP3 H195472 3.655 6.164 13.273 0.8399 -0.5101 2.4132 12966TIP3 H295473 3.757 6.142 13.163 -0.1756 1.5511 1.0020 12967TIP3 OH295474 0.733 4.762 0.714 -0.0952 -0.2100 -0.0340 12967TIP3 H195475 0.805 4.780 0.654 -0.5219 -0.1694 -0.5426 12967TIP3 H295476 0.722 4.667 0.710 0.3156 -0.2832 0.4983 12968TIP3 OH295477 10.456 3.556 11.845 0.0562 0.1432 -0.6532 12968TIP3 H195478 10.480 3.641 11.808 0.2518 -0.0278 -0.9199 12968TIP3 H295479 10.378 3.530 11.797 -0.7110 0.7141 0.2360 12969TIP3 OH295480 2.947 6.331 4.402 -0.0875 0.2207 0.7302 12969TIP3 H195481 2.999 6.399 4.444 0.9643 -1.0431 1.5410 12969TIP3 H295482 2.857 6.347 4.432 -0.1674 2.1858 -0.3752 12970TIP3 OH295483 3.626 2.851 0.821 0.3563 -0.7239 0.0471 12970TIP3 H195484 3.621 2.757 0.807 1.4926 -1.2371 2.5382 12970TIP3 H295485 3.719 2.868 0.837 0.5220 1.2248 -2.4034 12971TIP3 OH295486 1.304 5.711 10.463 0.0177 -0.1033 0.2035 12971TIP3 H195487 1.301 5.692 10.557 -3.9371 -1.5465 -0.0152 12971TIP3 H295488 1.334 5.629 10.423 2.4200 0.7423 0.1714 12972TIP3 OH295489 7.070 9.297 11.392 0.2816 0.2896 0.3140 12972TIP3 H195490 7.016 9.362 11.347 1.4495 1.2181 0.2039 12972TIP3 H295491 7.088 9.336 11.478 -0.2127 -0.5516 0.8168 12973TIP3 OH295492 0.113 8.166 10.653 0.3222 0.4103 -0.8041 12973TIP3 H195493 0.018 8.175 10.661 0.2679 -0.3075 -0.5886 12973TIP3 H295494 0.129 8.152 10.560 0.3171 1.5639 -0.9950 12974TIP3 OH295495 11.576 7.350 10.958 -0.1173 0.1020 -0.2596 12974TIP3 H195496 11.482 7.360 10.942 -0.1965 0.3744 0.3620 12974TIP3 H295497 11.600 7.270 10.910 -0.9128 -0.6701 0.5932 12975TIP3 OH295498 7.494 0.677 1.190 0.1375 -0.2647 -0.7539 12975TIP3 H195499 7.467 0.585 1.181 -2.1916 0.2732 0.1247 12975TIP3 H295500 7.484 0.714 1.103 -2.1469 -0.1000 -0.4842 12976TIP3 OH295501 1.914 5.987 13.394 -0.4715 0.4984 -0.0372 12976TIP3 H195502 1.951 5.986 13.482 -0.0234 1.1928 -0.2124 12976TIP3 H295503 1.858 6.065 13.393 -0.5152 0.4627 -0.3448 12977TIP3 OH295504 0.138 10.484 2.496 0.3639 -0.4202 0.1446 12977TIP3 H195505 0.176 10.400 2.522 -0.5218 -0.9781 -0.3094 12977TIP3 H295506 0.210 10.546 2.504 0.9660 -1.1726 0.7425 12978TIP3 OH295507 0.164 2.028 11.322 0.0401 -0.2164 0.2120 12978TIP3 H195508 0.119 1.954 11.364 -0.1716 -0.8270 -1.0344 12978TIP3 H295509 0.210 1.989 11.247 0.4795 0.8158 -0.0804 12979TIP3 OH295510 1.609 7.302 9.369 -0.2509 0.3952 0.6727 12979TIP3 H195511 1.621 7.220 9.417 0.8676 -0.0042 -0.2303 12979TIP3 H295512 1.646 7.369 9.425 -0.2145 0.1364 0.9606 12980TIP3 OH295513 6.708 9.463 12.058 0.0909 -0.0651 0.1952 12980TIP3 H195514 6.720 9.411 11.978 -0.3099 0.3564 -0.1424 12980TIP3 H295515 6.659 9.405 12.117 -0.0367 -0.2029 -0.0438 12981TIP3 OH295516 10.718 4.012 11.620 -0.2223 0.5434 0.2060 12981TIP3 H195517 10.654 3.982 11.685 0.5770 -0.1048 0.7132 12981TIP3 H295518 10.675 4.087 11.578 -1.5820 -0.2752 0.0631 12982TIP3 OH295519 5.404 5.391 0.690 -0.3760 -0.3392 0.4479 12982TIP3 H195520 5.388 5.443 0.769 1.2476 -0.9152 1.2091 12982TIP3 H295521 5.356 5.310 0.705 -1.5164 0.2411 0.0247 12983TIP3 OH295522 4.692 3.965 11.864 0.4487 -0.1225 0.4150 12983TIP3 H195523 4.737 3.986 11.782 0.1462 0.7592 0.4709 12983TIP3 H295524 4.760 3.971 11.931 0.1741 1.6475 0.5615 12984TIP3 OH295525 0.240 9.968 11.988 0.0511 0.0770 -0.2296 12984TIP3 H195526 0.256 10.058 12.019 1.1061 -0.3475 0.5178 12984TIP3 H295527 0.181 9.931 12.053 1.5442 -0.5231 0.8358 12985TIP3 OH295528 11.381 3.137 12.070 -0.0346 -0.4449 -0.0533 12985TIP3 H195529 11.456 3.193 12.050 -0.2631 -0.3541 -0.6781 12985TIP3 H295530 11.349 3.109 11.985 1.8529 -3.9837 0.2195 12986TIP3 OH295531 6.476 8.325 1.959 -0.6913 -0.1265 0.4947 12986TIP3 H195532 6.516 8.269 2.025 3.0964 0.6943 -0.8477 12986TIP3 H295533 6.484 8.275 1.877 2.0666 1.8573 -0.5944 12987TIP3 OH295534 6.338 6.180 1.082 0.1343 0.2108 0.4508 12987TIP3 H195535 6.296 6.157 1.166 0.0685 -1.1016 0.0827 12987TIP3 H295536 6.414 6.123 1.078 -0.4229 -0.4809 -0.8354 12988TIP3 OH295537 2.655 3.487 11.320 0.3046 0.3744 0.4702 12988TIP3 H195538 2.685 3.476 11.230 0.4738 1.3334 0.3924 12988TIP3 H295539 2.730 3.462 11.374 0.3678 0.2590 0.3286 12989TIP3 OH295540 0.974 9.314 10.454 -0.3005 -0.4790 0.1069 12989TIP3 H195541 0.971 9.303 10.549 -0.1372 0.0082 0.1709 12989TIP3 H295542 0.928 9.396 10.438 -2.1377 -1.5423 -0.4305 12990TIP3 OH295543 1.830 2.790 9.675 0.1409 -0.7500 -0.1332 12990TIP3 H195544 1.905 2.775 9.732 0.5482 -1.4463 -0.8235 12990TIP3 H295545 1.867 2.826 9.595 -0.5200 1.0667 0.3418 12991TIP3 OH295546 4.078 5.028 9.558 0.1628 0.6384 0.0848 12991TIP3 H195547 4.063 5.060 9.469 -1.9548 -0.0775 0.1181 12991TIP3 H295548 4.068 4.933 9.552 2.0660 0.3672 0.7481 12992TIP3 OH295549 1.107 3.183 9.056 -0.2714 -0.1526 -0.4713 12992TIP3 H195550 1.136 3.272 9.036 0.9895 -0.5384 -0.4821 12992TIP3 H295551 1.166 3.127 9.005 -1.3371 -1.0005 -0.8266 12993TIP3 OH295552 8.201 5.003 8.453 -0.2591 -0.4266 -0.5703 12993TIP3 H195553 8.287 5.030 8.486 -0.2861 -0.3078 -0.5948 12993TIP3 H295554 8.147 5.081 8.461 -0.2634 -0.3944 -0.8968 12994TIP3 OH295555 4.710 2.314 1.235 -0.3109 0.4276 -0.1723 12994TIP3 H195556 4.739 2.379 1.300 0.2198 0.1958 -0.1693 12994TIP3 H295557 4.652 2.256 1.284 0.9929 -0.4428 0.4182 12995TIP3 OH295558 3.694 5.538 12.700 0.1423 -0.6764 0.4480 12995TIP3 H195559 3.665 5.476 12.633 -0.4967 -0.3592 0.4207 12995TIP3 H295560 3.739 5.606 12.651 -1.3636 0.1730 0.1825 12996TIP3 OH295561 6.814 0.832 9.059 -0.1231 0.4333 -0.1983 12996TIP3 H195562 6.890 0.785 9.025 -0.1949 -1.3072 1.8181 12996TIP3 H295563 6.740 0.792 9.015 -0.3091 -2.5708 2.4668 12997TIP3 OH295564 11.111 6.048 10.895 0.1699 -0.0915 -0.4529 12997TIP3 H195565 11.126 6.069 10.987 -0.2504 4.2609 -1.1508 12997TIP3 H295566 11.022 6.013 10.893 -0.0248 0.2918 0.7350 12998TIP3 OH295567 9.738 5.204 9.946 0.0004 0.6919 0.2754 12998TIP3 H195568 9.791 5.132 9.912 -0.0840 -0.0420 1.6103 12998TIP3 H295569 9.740 5.270 9.877 0.0888 -0.5770 -0.9807 12999TIP3 OH295570 6.367 8.891 10.451 -0.0744 0.3938 0.4397 12999TIP3 H195571 6.274 8.880 10.434 -0.1894 2.1186 -0.2724 12999TIP3 H295572 6.371 8.945 10.531 0.3126 0.3363 0.4636 13000TIP3 OH295573 10.353 3.887 13.365 0.1091 0.1584 -0.7430 13000TIP3 H195574 10.367 3.922 13.277 -1.3171 -1.7685 -1.8108 13000TIP3 H295575 10.436 3.846 13.388 0.6267 1.0472 -0.9933 13001TIP3 OH295576 1.133 1.671 3.532 0.0775 0.5563 0.1673 13001TIP3 H195577 1.193 1.615 3.482 1.6744 -1.3248 3.8291 13001TIP3 H295578 1.180 1.754 3.540 0.8964 0.0802 0.5080 13002TIP3 OH295579 0.544 5.964 11.731 -0.0764 -0.4766 -0.3038 13002TIP3 H195580 0.593 6.037 11.768 -1.2383 -0.0842 0.5042 13002TIP3 H295581 0.599 5.887 11.748 0.7644 0.0858 -0.4234 13003TIP3 OH295582 10.591 3.259 9.819 -0.3980 0.2836 0.6570 13003TIP3 H195583 10.500 3.229 9.817 -0.2269 -0.2165 -0.9866 13003TIP3 H295584 10.597 3.321 9.747 0.8678 -0.6370 -0.0497 13004TIP3 OH295585 3.784 4.129 12.610 -0.0936 0.3087 -0.3797 13004TIP3 H195586 3.715 4.184 12.648 0.4309 0.6791 0.0488 13004TIP3 H295587 3.744 4.042 12.603 0.1810 -0.0977 2.2306 13005TIP3 OH295588 0.612 2.173 10.566 -0.3942 -0.5012 -0.1995 13005TIP3 H195589 0.706 2.184 10.578 -0.2970 -0.3621 -1.0213 13005TIP3 H295590 0.593 2.086 10.600 0.1845 -0.8646 -0.7930 13006TIP3 OH295591 5.712 9.378 13.433 -0.4325 -0.4978 0.4599 13006TIP3 H195592 5.767 9.300 13.439 0.3230 -0.0007 0.1283 13006TIP3 H295593 5.625 9.345 13.409 -0.3393 -1.3104 1.2377 13007TIP3 OH295594 1.331 6.287 9.777 -0.1961 0.5947 -0.7778 13007TIP3 H195595 1.354 6.214 9.720 -1.8475 0.1875 -0.9557 13007TIP3 H295596 1.370 6.265 9.861 -0.5551 -0.4214 -0.8713 13008TIP3 OH295597 4.237 6.109 1.674 -0.1129 0.2845 0.2246 13008TIP3 H195598 4.221 6.097 1.580 -1.1747 1.7694 0.1941 13008TIP3 H295599 4.150 6.112 1.713 0.2454 1.6481 0.9818 13009TIP3 OH295600 2.799 5.498 9.123 0.5393 -0.3158 -0.4932 13009TIP3 H195601 2.894 5.501 9.109 0.1986 0.4343 -3.3131 13009TIP3 H295602 2.776 5.588 9.146 0.5503 -0.6536 0.9426 13010TIP3 OH295603 7.022 3.971 1.922 0.1300 -0.1911 -0.4793 13010TIP3 H195604 7.109 4.001 1.896 -0.0767 -0.7202 -1.8792 13010TIP3 H295605 6.963 4.010 1.857 -0.7201 0.4150 0.6357 13011TIP3 OH295606 0.747 3.939 12.186 0.3833 -0.0681 -0.4299 13011TIP3 H195607 0.760 3.846 12.202 -0.3813 -0.5207 -2.1344 13011TIP3 H295608 0.806 3.959 12.113 0.7938 0.8757 0.1449 13012TIP3 OH295609 5.009 8.184 8.838 0.6683 0.4273 0.4217 13012TIP3 H195610 4.959 8.265 8.853 0.3730 0.0226 1.7380 13012TIP3 H295611 4.942 8.117 8.823 0.9216 0.4855 -1.1285 13013TIP3 OH295612 10.485 9.000 0.676 0.6396 0.1619 0.9202 13013TIP3 H195613 10.406 9.048 0.700 1.3624 1.1615 1.3781 13013TIP3 H295614 10.510 8.952 0.756 1.1178 0.7485 1.1301 13014TIP3 OH295615 10.396 9.910 11.326 0.2254 -0.0988 0.2015 13014TIP3 H195616 10.415 9.936 11.416 0.4521 0.6126 -0.0425 13014TIP3 H295617 10.466 9.848 11.303 -0.2000 -0.7783 0.7227 13015TIP3 OH295618 4.376 9.072 11.755 0.1204 0.3928 0.2542 13015TIP3 H195619 4.472 9.078 11.758 0.0626 1.2140 0.5765 13015TIP3 H295620 4.349 9.140 11.694 -0.1302 -1.5924 -1.9683 13016TIP3 OH295621 3.082 9.002 12.247 0.9128 -0.1824 0.2691 13016TIP3 H195622 3.063 8.971 12.159 -0.4476 0.8540 0.1781 13016TIP3 H295623 3.158 9.060 12.237 1.0622 -0.4435 -0.1272 13017TIP3 OH295624 8.875 8.614 2.132 -0.3624 0.4823 0.1732 13017TIP3 H195625 8.919 8.531 2.115 -0.1198 0.5728 0.3568 13017TIP3 H295626 8.945 8.680 2.131 -0.5241 0.6566 0.2384 13018TIP3 OH295627 9.101 3.923 12.372 0.0538 -0.5880 -0.3166 13018TIP3 H195628 9.073 4.013 12.352 1.8325 0.1464 0.3018 13018TIP3 H295629 9.136 3.890 12.289 0.2436 -0.3643 -0.3273 13019TIP3 OH295630 3.611 6.048 1.822 -0.1095 -0.4824 -0.6240 13019TIP3 H195631 3.547 5.978 1.830 -0.0059 -0.4798 0.3205 13019TIP3 H295632 3.695 6.007 1.841 -0.1368 0.0389 0.7215 13020TIP3 OH295633 7.872 8.847 10.748 0.0720 0.2610 0.0914 13020TIP3 H195634 7.876 8.941 10.760 -2.4768 0.1941 2.4788 13020TIP3 H295635 7.921 8.811 10.823 0.0349 -0.3119 -0.1508 13021TIP3 OH295636 1.159 3.931 8.918 0.6176 -0.6791 -0.2016 13021TIP3 H195637 1.070 3.955 8.891 0.6868 -1.2320 -0.9735 13021TIP3 H295638 1.215 3.980 8.858 0.8695 0.2484 0.7648 13022TIP3 OH295639 0.357 0.476 10.623 -0.1418 -0.5240 -0.0415 13022TIP3 H195640 0.423 0.451 10.559 -0.6744 -1.4508 -0.2413 13022TIP3 H295641 0.407 0.496 10.703 0.3306 -2.0306 0.0667 13023TIP3 OH295642 2.796 0.416 10.928 0.3895 -0.4141 0.4132 13023TIP3 H195643 2.798 0.498 10.977 -3.1187 -1.3894 2.5134 13023TIP3 H295644 2.827 0.350 10.990 0.2118 -1.1007 -0.2102 13024TIP3 OH295645 7.407 2.676 0.013 0.1694 0.3260 0.3468 13024TIP3 H195646 7.397 2.592 0.057 1.0447 -0.8357 -1.5418 13024TIP3 H295647 7.435 2.736 0.082 2.7621 -1.6766 1.1922 13025TIP3 OH295648 8.867 7.108 11.382 -0.5631 -0.5058 0.1734 13025TIP3 H195649 8.918 7.161 11.320 2.2030 -0.1149 2.5581 13025TIP3 H295650 8.885 7.018 11.358 -2.4036 -0.4238 -1.7063 13026TIP3 OH295651 6.313 3.359 11.474 0.0060 -0.4537 0.2601 13026TIP3 H195652 6.401 3.396 11.486 0.5499 -1.3660 -0.7732 13026TIP3 H295653 6.277 3.405 11.399 -0.1000 -0.6205 0.2082 13027TIP3 OH295654 4.514 5.843 12.275 0.0039 0.1159 0.1189 13027TIP3 H195655 4.495 5.856 12.368 -0.5349 1.9246 -0.2072 13027TIP3 H295656 4.568 5.919 12.251 0.1834 -0.3592 -1.0259 13028TIP3 OH295657 1.945 9.728 9.594 0.0534 -0.5066 -0.0314 13028TIP3 H195658 2.033 9.700 9.618 -0.3623 -1.2309 0.6881 13028TIP3 H295659 1.887 9.676 9.650 -0.7851 1.0682 0.6047 13029TIP3 OH295660 0.184 6.779 9.798 -0.0970 0.4972 0.6120 13029TIP3 H195661 0.098 6.784 9.755 -1.1666 -0.9811 2.4363 13029TIP3 H295662 0.224 6.699 9.762 0.2991 0.8767 0.1897 13030TIP3 OH295663 3.797 5.512 1.778 0.2726 0.0581 0.7609 13030TIP3 H195664 3.892 5.527 1.774 0.2941 -0.3177 -1.0194 13030TIP3 H295665 3.783 5.434 1.724 -1.0200 -0.1537 1.3524 13031TIP3 OH295666 8.308 2.770 2.707 -0.4376 0.3714 0.6777 13031TIP3 H195667 8.288 2.716 2.631 -1.3299 2.1940 -0.4512 13031TIP3 H295668 8.222 2.795 2.742 -0.0528 0.9121 1.2744 13032TIP3 OH295669 3.719 10.519 12.121 0.3697 0.3715 -0.4599 13032TIP3 H195670 3.789 10.525 12.056 -0.8805 -0.6440 -1.9811 13032TIP3 H295671 3.742 10.442 12.173 1.2352 1.0206 0.1273 13033TIP3 OH295672 6.904 6.850 8.880 0.5902 0.5471 0.4345 13033TIP3 H195673 6.974 6.905 8.845 0.5511 0.3747 0.0814 13033TIP3 H295674 6.925 6.762 8.849 0.5422 0.3953 0.8315 13034TIP3 OH295675 1.236 5.068 12.694 -0.1333 -0.3127 -0.0804 13034TIP3 H195676 1.236 5.041 12.603 1.5348 -1.2368 0.1588 13034TIP3 H295677 1.206 5.159 12.692 -0.6386 -0.4843 -1.4656 13035TIP3 OH295678 9.505 8.340 11.279 -0.2423 -0.4835 -0.5710 13035TIP3 H195679 9.485 8.268 11.219 0.5730 -0.1524 -1.2605 13035TIP3 H295680 9.428 8.397 11.274 -0.8030 -1.1791 -0.1816 13036TIP3 OH295681 1.693 1.292 1.065 -0.5435 -0.0775 -0.0663 13036TIP3 H195682 1.693 1.241 1.146 1.0509 -1.8127 -1.0765 13036TIP3 H295683 1.730 1.377 1.090 1.4572 -1.1309 0.7758 13037TIP3 OH295684 0.629 10.240 1.904 0.0561 -0.1251 -0.1283 13037TIP3 H195685 0.683 10.193 1.841 -1.5197 -0.5903 -1.2028 13037TIP3 H295686 0.643 10.332 1.884 1.6668 -0.1543 0.6982 13038TIP3 OH295687 3.985 6.317 2.233 -0.3981 -0.0581 0.4695 13038TIP3 H195688 4.040 6.395 2.223 -0.1483 -0.3047 -0.1339 13038TIP3 H295689 3.899 6.345 2.201 0.2377 -0.6513 -1.9228 13039TIP3 OH295690 4.143 7.619 9.074 -0.2062 0.4357 0.2435 13039TIP3 H195691 4.207 7.647 9.139 -0.3651 -1.4749 1.2830 13039TIP3 H295692 4.109 7.536 9.107 -1.0617 -0.0860 -1.7735 13040TIP3 OH295693 3.577 8.724 8.552 -0.1724 -0.1869 0.7620 13040TIP3 H195694 3.647 8.724 8.617 -0.0204 -1.2448 0.6134 13040TIP3 H295695 3.505 8.677 8.594 -0.4340 0.0130 0.5402 13041TIP3 OH295696 3.744 3.641 12.096 0.1742 0.7601 -0.3953 13041TIP3 H195697 3.694 3.722 12.083 -0.9002 0.1273 -0.3361 13041TIP3 H295698 3.806 3.662 12.166 -2.1754 0.6978 1.8799 13042TIP3 OH295699 10.150 9.166 1.252 -0.6316 -0.2517 0.4869 13042TIP3 H195700 10.208 9.097 1.285 -0.3087 -0.4486 -0.4528 13042TIP3 H295701 10.118 9.210 1.331 -1.3656 -1.8760 1.1293 13043TIP3 OH295702 2.809 7.035 9.966 -0.1395 -0.0487 0.2769 13043TIP3 H195703 2.821 7.130 9.961 0.7715 -0.1038 1.0614 13043TIP3 H295704 2.779 7.010 9.879 0.5073 0.8372 -0.2149 13044TIP3 OH295705 0.930 11.177 13.362 -0.4688 0.3978 0.2071 13044TIP3 H195706 0.846 11.202 13.325 -0.5397 0.1890 0.2215 13044TIP3 H295707 0.977 11.136 13.290 -0.6781 -0.1750 0.3835 13045TIP3 OH295708 4.018 0.128 13.001 0.4690 0.5621 -0.2581 13045TIP3 H195709 4.051 0.203 12.952 0.6340 1.1611 0.7445 13045TIP3 H295710 4.071 0.126 13.080 1.6230 -1.6231 -0.9883 13046TIP3 OH295711 5.531 5.080 13.021 0.1439 -0.4661 -0.4907 13046TIP3 H195712 5.578 4.998 13.035 -0.6767 -1.1531 -1.6048 13046TIP3 H295713 5.558 5.108 12.933 0.2780 0.3743 -0.1910 13047TIP3 OH295714 5.790 9.898 11.164 0.3022 1.0736 0.8057 13047TIP3 H195715 5.700 9.926 11.176 0.1932 0.6949 0.8853 13047TIP3 H295716 5.808 9.841 11.239 -0.6535 -2.0021 -1.1170 13048TIP3 OH295717 6.466 11.247 9.128 0.2073 -0.6775 0.2730 13048TIP3 H195718 6.374 11.226 9.143 0.4486 -2.4389 -0.4261 13048TIP3 H295719 6.515 11.177 9.173 1.2537 0.6791 1.3419 13049TIP3 OH295720 10.808 6.731 12.001 0.0114 0.3405 -0.0435 13049TIP3 H195721 10.769 6.808 12.043 -0.0891 -0.0830 0.6465 13049TIP3 H295722 10.745 6.705 11.934 -0.2396 0.4876 0.1354 13050TIP3 OH295723 1.611 9.458 10.094 -0.3369 -0.6744 -0.1759 13050TIP3 H195724 1.700 9.494 10.087 -0.5982 -0.0381 -0.3104 13050TIP3 H295725 1.599 9.407 10.013 0.0717 -1.1546 0.0610 13051TIP3 OH295726 6.814 2.812 12.056 0.3302 -0.1685 0.3035 13051TIP3 H195727 6.796 2.730 12.010 0.2572 -0.0830 0.1801 13051TIP3 H295728 6.763 2.878 12.009 0.3332 -0.0639 0.4464 13052TIP3 OH295729 8.471 5.372 12.447 0.1580 -0.2334 0.3498 13052TIP3 H195730 8.472 5.460 12.486 0.3428 -0.4838 0.9162 13052TIP3 H295731 8.389 5.369 12.399 1.5046 1.3799 -2.3085 13053TIP3 OH295732 2.983 7.397 9.630 -0.2492 -0.4118 -0.0149 13053TIP3 H195733 3.040 7.456 9.582 -1.2733 -1.0317 -2.0878 13053TIP3 H295734 3.026 7.311 9.624 -0.8628 -0.6777 -0.6722 13054TIP3 OH295735 9.512 3.804 11.696 -0.3351 0.0827 0.1838 13054TIP3 H195736 9.588 3.766 11.739 -0.9091 -0.8737 0.3774 13054TIP3 H295737 9.444 3.737 11.704 -0.9198 0.5390 -0.8022 13055TIP3 OH295738 6.215 4.220 -0.003 0.2310 1.3114 0.3618 13055TIP3 H195739 6.310 4.208 0.001 0.0582 -1.3756 -1.1963 13055TIP3 H295740 6.182 4.170 0.072 -0.0577 -1.3895 -1.4103 13056TIP3 OH295741 11.568 6.983 11.873 -0.5115 0.3080 0.5349 13056TIP3 H195742 11.533 6.978 11.784 1.2002 0.6950 -0.1878 13056TIP3 H295743 11.611 6.899 11.886 -1.0866 0.1012 1.1640 13057TIP3 OH295744 6.287 6.986 10.253 0.6644 0.3387 -0.5368 13057TIP3 H195745 6.321 7.076 10.252 -0.3806 0.7547 -0.1707 13057TIP3 H295746 6.266 6.968 10.161 0.8954 0.4644 -0.6146 13058TIP3 OH295747 3.829 5.537 0.151 0.2508 -0.0249 -0.1153 13058TIP3 H195748 3.806 5.495 0.234 1.6778 -0.0442 0.2927 13058TIP3 H295749 3.894 5.479 0.112 1.7241 1.3970 0.1145 13059TIP3 OH295750 0.949 2.283 1.202 0.2687 0.1047 -0.0285 13059TIP3 H195751 0.995 2.340 1.141 0.3334 -2.3831 -2.4947 13059TIP3 H295752 1.000 2.202 1.203 -1.4679 -1.0472 0.8638 13060TIP3 OH295753 4.913 7.279 11.768 -0.0516 -0.4909 0.1824 13060TIP3 H195754 4.855 7.210 11.801 -0.9924 -0.9905 -2.2838 13060TIP3 H295755 4.861 7.325 11.702 1.3183 1.1587 0.1671 13061TIP3 OH295756 9.096 6.385 4.299 0.2645 -0.4030 0.2829 13061TIP3 H195757 9.177 6.435 4.310 -0.2997 0.3916 0.9363 13061TIP3 H295758 9.046 6.403 4.379 0.2587 -2.4257 0.7779 13062TIP3 OH295759 5.526 4.310 2.094 -0.1001 0.2797 0.3216 13062TIP3 H195760 5.491 4.372 2.031 -0.0579 -0.2951 -0.2823 13062TIP3 H295761 5.590 4.360 2.145 -0.8065 0.9881 0.5369 13063TIP3 OH295762 1.337 4.110 0.819 0.5023 0.1642 -0.2720 13063TIP3 H195763 1.320 4.083 0.729 1.1193 0.3697 -0.4524 13063TIP3 H295764 1.428 4.085 0.835 1.5487 3.1996 -0.8546 13064TIP3 OH295765 2.490 3.162 4.004 0.4211 -0.2776 -0.1858 13064TIP3 H195766 2.539 3.109 3.941 -0.7290 -0.7712 -0.7178 13064TIP3 H295767 2.544 3.163 4.082 1.0133 -1.2814 -0.5568 13065TIP3 OH295768 4.839 9.477 9.152 0.0574 -0.0279 -0.6129 13065TIP3 H195769 4.766 9.451 9.096 0.6141 -0.6405 -1.0707 13065TIP3 H295770 4.917 9.442 9.108 0.4951 -0.6347 0.5995 13066TIP3 OH295771 10.323 4.959 9.116 -0.4330 -0.4451 0.2918 13066TIP3 H195772 10.391 4.892 9.121 1.2962 0.9532 -2.3178 13066TIP3 H295773 10.335 5.010 9.196 0.8240 -0.9252 0.4389 13067TIP3 OH295774 6.465 3.701 1.065 0.1038 -0.0287 -0.1221 13067TIP3 H195775 6.413 3.635 1.110 0.1232 1.0077 1.5172 13067TIP3 H295776 6.542 3.653 1.033 0.2381 -0.7794 1.2364 13068TIP3 OH295777 6.063 3.623 13.411 -0.0241 0.5570 -0.1756 13068TIP3 H195778 6.145 3.668 13.394 -0.0077 0.7688 0.4369 13068TIP3 H295779 5.997 3.692 13.413 -0.4113 0.2697 -1.8051 13069TIP3 OH295780 3.349 2.469 12.010 0.4175 0.1045 -1.0177 13069TIP3 H195781 3.350 2.396 11.948 -1.4457 1.6560 -3.0319 13069TIP3 H295782 3.367 2.546 11.957 -1.8870 1.5945 0.1936 13070TIP3 OH295783 10.937 4.450 9.071 -0.5436 0.3883 0.0691 13070TIP3 H195784 10.909 4.503 8.997 -1.1153 -1.5763 -1.1958 13070TIP3 H295785 10.873 4.379 9.077 -0.3114 0.2775 2.2378 13071TIP3 OH295786 4.384 8.247 9.603 0.0731 -0.7885 -0.6709 13071TIP3 H195787 4.327 8.310 9.561 0.2102 -0.5547 -0.5093 13071TIP3 H295788 4.328 8.172 9.623 -0.3525 -0.2415 0.2125 13072TIP3 OH295789 9.452 8.025 9.272 0.6201 -0.3628 0.3914 13072TIP3 H195790 9.412 8.025 9.185 0.9678 1.5457 0.1929 13072TIP3 H295791 9.545 8.011 9.256 0.6939 0.0548 0.4510 13073TIP3 OH295792 8.219 7.904 2.668 -1.0241 -0.0969 -0.2191 13073TIP3 H195793 8.229 7.964 2.741 0.8253 0.9470 -1.2645 13073TIP3 H295794 8.264 7.824 2.697 2.7240 1.3813 -1.2690 13074TIP3 OH295795 1.390 4.997 9.976 0.6742 -0.5953 0.0747 13074TIP3 H195796 1.427 4.914 10.005 -2.6966 -2.3807 -0.2209 13074TIP3 H295797 1.302 4.998 10.013 -0.5748 1.3145 -2.6090 13075TIP3 OH295798 3.454 4.183 13.557 -0.4121 -0.0908 -0.0337 13075TIP3 H195799 3.409 4.172 13.473 -1.0677 -0.4374 0.3611 13075TIP3 H295800 3.546 4.196 13.533 -0.4658 -0.9905 -0.7722 13076TIP3 OH295801 9.942 10.062 8.637 -0.6068 0.2536 -0.1273 13076TIP3 H195802 9.910 10.001 8.704 -1.3845 1.2796 0.4735 13076TIP3 H295803 10.027 10.026 8.610 -2.4876 -2.9676 -2.2970 13077TIP3 OH295804 0.621 1.613 9.488 0.3985 0.3039 0.1065 13077TIP3 H195805 0.543 1.582 9.443 -1.7097 1.0513 2.9273 13077TIP3 H295806 0.619 1.708 9.479 0.5771 0.3782 0.7466 13078TIP3 OH295807 7.334 1.871 4.164 -0.1798 0.0250 0.6587 13078TIP3 H195808 7.356 1.951 4.210 0.8019 -1.6852 3.3638 13078TIP3 H295809 7.261 1.833 4.213 -1.6230 -0.1341 -1.4223 13079TIP3 OH295810 8.360 7.459 9.648 -0.8675 0.1498 0.1362 13079TIP3 H195811 8.266 7.465 9.662 -0.8514 1.1126 -0.1197 13079TIP3 H295812 8.388 7.549 9.632 -0.0493 -0.2455 -0.7352 13080TIP3 OH295813 5.813 8.196 10.784 0.4279 -0.3431 -0.2802 13080TIP3 H195814 5.862 8.123 10.748 0.3223 0.2881 -1.7766 13080TIP3 H295815 5.826 8.189 10.879 3.4935 -0.1663 -0.5662 13081TIP3 OH295816 0.478 8.987 10.266 0.0671 -0.6993 0.0597 13081TIP3 H195817 0.548 8.925 10.249 1.2842 0.1391 1.6937 13081TIP3 H295818 0.472 8.990 10.362 -1.9766 -0.4861 -0.0264 13082TIP3 OH295819 8.426 5.216 13.288 -0.3567 0.2731 -0.3734 13082TIP3 H195820 8.486 5.142 13.277 1.2490 1.3868 0.5320 13082TIP3 H295821 8.441 5.270 13.210 -1.5570 -0.3218 -1.0531 13083TIP3 OH295822 0.007 4.231 12.352 0.2019 -0.2581 0.1640 13083TIP3 H195823 0.063 4.298 12.390 -0.4269 0.5421 -0.3088 13083TIP3 H295824 -0.032 4.186 12.427 0.7085 -0.1840 0.4783 13084TIP3 OH295825 10.247 0.460 1.190 0.0075 -0.1413 0.2589 13084TIP3 H195826 10.190 0.416 1.253 -0.6785 -0.5476 -0.6322 13084TIP3 H295827 10.187 0.506 1.131 0.5694 -0.9036 -0.9383 13085TIP3 OH295828 4.035 7.591 12.211 0.3678 -0.0019 -0.2941 13085TIP3 H195829 4.032 7.507 12.257 -0.6832 1.2715 2.1872 13085TIP3 H295830 4.014 7.570 12.120 -0.3109 -2.3460 0.3329 13086TIP3 OH295831 1.879 5.952 1.138 -0.0836 -0.0454 0.3386 13086TIP3 H195832 1.945 5.932 1.204 -0.1319 -1.2440 0.0474 13086TIP3 H295833 1.857 6.044 1.153 -0.7995 -0.5303 2.6095 13087TIP3 OH295834 1.316 8.927 0.665 0.1005 0.9199 -0.0918 13087TIP3 H195835 1.335 8.975 0.585 0.5794 1.6188 0.4259 13087TIP3 H295836 1.258 8.985 0.715 -0.2650 0.4548 0.0331 13088TIP3 OH295837 5.810 2.584 0.391 -0.2869 -0.6742 0.6096 13088TIP3 H195838 5.755 2.508 0.372 -0.7175 -0.3645 0.6094 13088TIP3 H295839 5.836 2.573 0.482 0.3536 -1.2617 0.3630 13089TIP3 OH295840 4.291 9.180 10.083 -0.1452 0.1588 -0.4799 13089TIP3 H195841 4.233 9.244 10.126 0.4443 0.3854 -0.0169 13089TIP3 H295842 4.360 9.233 10.043 1.4092 -0.2576 1.4845 13090TIP3 OH295843 1.027 4.609 10.033 0.2490 0.6660 0.1286 13090TIP3 H195844 0.990 4.678 10.089 0.5898 -0.0892 1.3151 13090TIP3 H295845 1.022 4.530 10.086 -0.5033 -0.3327 -1.3608 13091TIP3 OH295846 5.759 5.449 10.267 0.1868 0.4115 0.1233 13091TIP3 H195847 5.747 5.472 10.359 -0.5708 -0.7865 0.3468 13091TIP3 H295848 5.750 5.354 10.264 1.6000 0.2821 -0.9896 13092TIP3 OH295849 0.856 3.696 10.929 0.3361 0.2619 -0.0923 13092TIP3 H195850 0.787 3.657 10.875 -0.6008 1.5735 0.0875 13092TIP3 H295851 0.867 3.635 11.002 0.0230 -0.4180 -0.6000 13093TIP3 OH295852 11.540 6.592 11.117 -0.9117 -0.1016 -0.2477 13093TIP3 H195853 11.622 6.580 11.070 0.4738 -0.1848 2.0715 13093TIP3 H295854 11.515 6.683 11.099 0.0483 0.1323 -0.4104 13094TIP3 OH295855 4.827 2.738 10.525 -0.1027 0.0713 -0.1524 13094TIP3 H195856 4.737 2.705 10.515 -0.8073 1.8152 0.1002 13094TIP3 H295857 4.839 2.745 10.620 0.1487 0.2270 -0.1961 13095TIP3 OH295858 6.444 10.000 12.636 0.5499 0.1720 -0.1495 13095TIP3 H195859 6.433 10.009 12.731 0.3872 0.1126 -0.1609 13095TIP3 H295860 6.485 10.081 12.608 0.0058 0.4598 -0.1184 13096TIP3 OH295861 1.016 1.678 11.148 0.2766 -0.3550 -0.1097 13096TIP3 H195862 1.043 1.768 11.131 -0.0043 -0.3331 -0.4665 13096TIP3 H295863 1.063 1.652 11.227 0.0185 0.2588 0.2493 13097TIP3 OH295864 3.890 0.379 10.751 -0.7461 -0.0977 0.1097 13097TIP3 H195865 3.978 0.355 10.721 -0.3009 1.3352 0.2007 13097TIP3 H295866 3.835 0.305 10.726 0.8678 -2.1585 2.1583 13098TIP3 OH295867 5.726 5.834 1.477 0.2339 -0.1749 0.6960 13098TIP3 H195868 5.720 5.862 1.569 1.4401 0.1891 0.6782 13098TIP3 H295869 5.812 5.862 1.449 0.4925 -1.6426 -0.1082 13099TIP3 OH295870 7.585 9.964 10.300 0.2199 -0.2215 0.2524 13099TIP3 H195871 7.630 9.991 10.220 0.7480 -1.3251 0.1613 13099TIP3 H295872 7.588 10.042 10.356 -0.8081 0.8108 -1.0470 13100TIP3 OH295873 11.358 9.767 10.420 0.3216 -0.2791 -0.5714 13100TIP3 H195874 11.356 9.848 10.472 -0.0688 -1.0344 0.6365 13100TIP3 H295875 11.281 9.771 10.365 -0.7893 -0.6869 0.8845 13101TIP3 OH295876 3.379 2.730 3.137 -0.8264 -0.2468 0.0960 13101TIP3 H195877 3.378 2.733 3.041 0.0834 1.5200 0.1077 13101TIP3 H295878 3.324 2.654 3.158 -3.0049 0.6573 -1.7566 13102TIP3 OH295879 8.152 9.869 12.381 -0.0431 -0.4373 0.1988 13102TIP3 H195880 8.159 9.959 12.412 -3.1442 -0.3814 1.1089 13102TIP3 H295881 8.065 9.865 12.340 -0.2361 -3.1497 0.6987 13103TIP3 OH295882 6.988 5.150 8.511 -0.1453 0.3024 0.3367 13103TIP3 H195883 7.023 5.082 8.568 -1.5049 -0.2397 0.5692 13103TIP3 H295884 6.903 5.172 8.549 -0.5316 0.8193 -0.7821 13104TIP3 OH295885 2.826 7.535 11.488 0.1754 -0.6777 -0.2826 13104TIP3 H195886 2.892 7.528 11.419 0.1709 -1.2811 -0.2258 13104TIP3 H295887 2.783 7.450 11.489 0.8031 -0.9974 1.0944 13105TIP3 OH295888 2.992 6.526 2.291 -0.4747 0.3585 -0.1559 13105TIP3 H195889 3.083 6.528 2.320 -0.7170 -1.4237 0.8792 13105TIP3 H295890 2.989 6.456 2.225 -1.2873 -0.4054 0.6582 13106TIP3 OH295891 2.855 10.580 13.361 -0.3708 -0.3957 0.3497 13106TIP3 H195892 2.840 10.593 13.267 -2.1389 -0.1996 0.6113 13106TIP3 H295893 2.767 10.588 13.400 0.2444 -1.0575 1.9518 13107TIP3 OH295894 11.366 11.077 8.953 0.8417 0.1607 -0.7927 13107TIP3 H195895 11.405 11.165 8.953 0.8587 0.1867 0.8398 13107TIP3 H295896 11.430 11.023 8.905 1.2778 0.8499 -1.0120 13108TIP3 OH295897 5.356 2.775 12.570 -0.6014 0.0028 0.2762 13108TIP3 H195898 5.375 2.718 12.645 -0.6453 -1.4093 -0.7439 13108TIP3 H295899 5.265 2.755 12.547 -0.4743 0.1515 -0.3772 13109TIP3 OH295900 10.994 6.355 10.199 -0.0864 0.2787 0.4702 13109TIP3 H195901 10.939 6.281 10.225 0.1175 0.7082 2.2410 13109TIP3 H295902 10.995 6.351 10.103 0.7503 -2.6188 0.4940 13110TIP3 OH295903 1.551 10.088 11.739 -0.0804 0.1954 0.0618 13110TIP3 H195904 1.600 10.051 11.665 0.4458 0.1639 0.4226 13110TIP3 H295905 1.553 10.182 11.723 1.1209 0.2943 0.6843 13111TIP3 OH295906 4.627 9.801 1.128 -0.1084 -0.3047 -0.1519 13111TIP3 H195907 4.576 9.738 1.180 0.1999 -0.7863 -0.4233 13111TIP3 H295908 4.602 9.783 1.037 0.2231 -0.2558 -0.2559 13112TIP3 OH295909 0.706 8.869 11.998 -0.4102 0.3113 -0.8473 13112TIP3 H195910 0.767 8.941 11.980 -2.7146 1.7949 -3.4751 13112TIP3 H295911 0.675 8.886 12.087 0.6462 1.3504 -0.6529 13113TIP3 OH295912 5.763 8.753 2.873 -0.4930 0.4521 -0.2574 13113TIP3 H195913 5.806 8.837 2.890 -0.8481 0.5269 0.3263 13113TIP3 H295914 5.677 8.762 2.915 0.1374 -0.8423 1.4054 13114TIP3 OH295915 6.746 6.055 1.726 -0.4245 -0.5566 -0.1401 13114TIP3 H195916 6.759 6.074 1.633 -2.3091 0.2976 -0.2865 13114TIP3 H295917 6.757 6.139 1.770 0.7620 -1.0086 0.4864 13115TIP3 OH295918 10.485 3.199 11.441 0.5963 0.3056 -0.2063 13115TIP3 H195919 10.507 3.218 11.350 0.2440 3.8138 0.3220 13115TIP3 H295920 10.560 3.231 11.492 -0.8191 2.0481 0.9072 13116TIP3 OH295921 5.500 1.174 10.616 -0.1849 -0.0962 -0.2849 13116TIP3 H195922 5.546 1.222 10.547 0.2705 0.0749 0.1287 13116TIP3 H295923 5.570 1.132 10.667 -0.5934 -2.5107 -1.5414 13117TIP3 OH295924 6.130 7.204 12.448 0.0043 -0.2996 0.3323 13117TIP3 H195925 6.081 7.268 12.396 -0.4122 -2.1811 -1.7649 13117TIP3 H295926 6.147 7.248 12.531 -0.1432 2.5526 -1.0255 13118TIP3 OH295927 5.178 4.719 9.650 0.4915 0.3071 0.0239 13118TIP3 H195928 5.102 4.718 9.708 1.3994 -1.6816 1.3332 13118TIP3 H295929 5.222 4.802 9.669 -0.7538 0.9670 0.0635 13119TIP3 OH295930 2.052 11.014 10.552 -0.0751 -0.4038 -0.6052 13119TIP3 H195931 2.102 10.999 10.632 0.3297 0.3137 -0.7156 13119TIP3 H295932 2.117 11.006 10.482 -0.7001 -2.5872 -1.0154 13120TIP3 OH295933 6.989 0.102 9.008 0.3825 0.4141 -0.0830 13120TIP3 H195934 6.990 0.198 9.014 -1.7775 0.4372 0.8054 13120TIP3 H295935 7.028 0.073 9.091 2.4237 0.4506 -0.9618 13121TIP3 OH295936 4.209 11.222 11.380 0.0438 -0.2483 -0.0794 13121TIP3 H195937 4.138 11.285 11.370 0.4148 0.2901 0.6358 13121TIP3 H295938 4.289 11.273 11.367 0.3134 -0.9513 -1.4333 13122TIP3 OH295939 7.349 5.424 9.361 0.0195 0.8013 -0.1367 13122TIP3 H195940 7.287 5.494 9.339 0.6741 1.2778 -0.4767 13122TIP3 H295941 7.326 5.352 9.301 0.8466 1.5656 -1.4115 13123TIP3 OH295942 9.034 6.324 9.125 0.2332 0.1953 -0.1784 13123TIP3 H195943 9.083 6.253 9.167 -0.1795 -0.6607 -1.0997 13123TIP3 H295944 8.944 6.313 9.156 0.3688 1.0445 0.5798 13124TIP3 OH295945 5.020 5.319 0.209 0.1817 0.0684 0.3458 13124TIP3 H195946 4.990 5.314 0.118 -0.1255 -1.2169 0.5056 13124TIP3 H295947 5.100 5.371 0.204 0.7575 -0.8616 -0.8322 13125TIP3 OH295948 8.065 5.118 12.104 0.4555 0.0730 0.3999 13125TIP3 H195949 8.130 5.096 12.037 1.1680 1.2885 0.6631 13125TIP3 H295950 8.031 5.203 12.076 1.0603 0.7914 1.7698 13126TIP3 OH295951 6.071 1.217 13.326 0.1316 -1.2165 -0.0144 13126TIP3 H195952 6.039 1.261 13.248 -1.7588 0.4588 1.6068 13126TIP3 H295953 6.166 1.225 13.321 0.0993 -1.6632 -2.3829 13127TIP3 OH295954 5.215 5.452 10.392 -0.1391 -0.2406 -0.0127 13127TIP3 H195955 5.252 5.534 10.426 -1.0472 0.3282 -0.3461 13127TIP3 H295956 5.129 5.477 10.358 0.2359 -1.0065 -1.6495 13128TIP3 OH295957 8.518 7.299 11.501 0.5904 0.0440 -0.0875 13128TIP3 H195958 8.449 7.241 11.535 -0.0179 1.4290 1.1124 13128TIP3 H295959 8.496 7.310 11.408 1.1711 -2.2401 -0.5579 13129TIP3 OH295960 5.704 6.510 0.920 0.1607 -0.7119 -0.1864 13129TIP3 H195961 5.764 6.487 0.849 0.8439 0.2872 0.0520 13129TIP3 H295962 5.700 6.606 0.919 -0.3527 -0.7112 0.6861 13130TIP3 OH295963 10.281 10.087 12.706 0.3535 0.7059 -0.2049 13130TIP3 H195964 10.315 10.171 12.736 -0.3350 0.4938 1.2681 13130TIP3 H295965 10.252 10.103 12.616 0.0489 2.1041 0.1242 13131TIP3 OH295966 9.700 0.766 12.651 0.3254 -0.1020 -0.2987 13131TIP3 H195967 9.686 0.853 12.688 -1.0806 0.3451 -1.7433 13131TIP3 H295968 9.679 0.706 12.723 0.0034 0.7441 0.3317 13132TIP3 OH295969 10.757 3.614 9.336 -0.1435 -0.4334 0.1890 13132TIP3 H195970 10.814 3.570 9.399 -0.6444 -0.4355 0.6474 13132TIP3 H295971 10.704 3.544 9.298 -0.0960 -0.3835 0.0309 13133TIP3 OH295972 1.367 8.527 11.937 0.2745 -0.3415 -0.2785 13133TIP3 H195973 1.422 8.583 11.883 0.5031 -0.0130 0.2757 13133TIP3 H295974 1.277 8.554 11.917 0.3788 0.1508 -0.0995 13134TIP3 OH295975 4.939 2.148 9.400 -0.2179 -0.9179 0.2771 13134TIP3 H195976 4.867 2.106 9.352 -0.8930 0.3753 0.0984 13134TIP3 H295977 4.981 2.204 9.335 1.9346 -2.7310 -0.0124 13135TIP3 OH295978 6.197 8.670 2.121 1.1280 -0.2001 -0.4264 13135TIP3 H195979 6.230 8.641 2.206 -1.0065 1.7048 1.1799 13135TIP3 H295980 6.263 8.731 2.089 1.6152 -0.3542 0.2554 13136TIP3 OH295981 8.542 5.989 2.715 -0.1577 -0.3526 0.2544 13136TIP3 H195982 8.538 6.041 2.796 -0.3831 0.0504 -0.0115 13136TIP3 H295983 8.592 6.044 2.654 -1.6268 0.1963 -0.4950 13137TIP3 OH295984 4.014 4.788 0.885 -0.2675 0.2507 -0.1324 13137TIP3 H195985 3.945 4.850 0.861 0.2695 0.8950 -0.0695 13137TIP3 H295986 4.094 4.841 0.883 0.3152 -0.6380 -0.8808 13138TIP3 OH295987 1.329 3.443 11.337 -0.0198 0.8953 -0.4183 13138TIP3 H195988 1.240 3.476 11.348 -0.0525 0.2336 2.0543 13138TIP3 H295989 1.342 3.384 11.412 2.5330 1.0778 -0.6217 13139TIP3 OH295990 1.727 11.263 1.477 0.2280 -0.8149 -0.1175 13139TIP3 H195991 1.644 11.226 1.506 -0.7979 0.5894 -1.0824 13139TIP3 H295992 1.708 11.356 1.465 1.3134 -0.8410 -2.5637 13140TIP3 OH295993 3.968 9.041 1.481 0.2938 0.1258 0.3057 13140TIP3 H195994 3.975 9.109 1.547 -1.7133 0.1877 0.4981 13140TIP3 H295995 3.964 9.089 1.398 1.9534 0.0748 0.1466 13141TIP3 OH295996 3.243 10.624 10.470 -0.3568 0.6110 -0.1704 13141TIP3 H195997 3.275 10.665 10.390 1.6098 1.3531 0.9167 13141TIP3 H295998 3.246 10.530 10.452 -0.2601 0.7764 -1.0746 13142TIP3 OH295999 7.829 7.908 2.689 -0.1528 -0.7610 -0.0815 13142TIP3 H196000 7.747 7.859 2.677 -0.2864 -0.6192 0.2629 13142TIP3 H296001 7.824 7.978 2.624 -0.1645 -0.9363 -0.2719 13143TIP3 OH296002 6.310 7.137 3.579 -1.0108 -0.3177 0.2565 13143TIP3 H196003 6.222 7.168 3.599 0.0028 1.6403 2.0891 13143TIP3 H296004 6.367 7.209 3.604 1.1183 -1.3466 -1.3298 13144TIP3 OH296005 11.055 2.924 10.438 -0.1101 -0.1943 0.5562 13144TIP3 H196006 11.058 3.010 10.395 -1.9684 0.5383 1.7403 13144TIP3 H296007 10.961 2.904 10.443 0.2571 -1.8858 1.0918 13145TIP3 OH296008 6.595 3.599 10.365 0.2270 0.7681 -0.6242 13145TIP3 H196009 6.649 3.521 10.383 0.1514 0.8517 -0.0055 13145TIP3 H296010 6.659 3.669 10.351 0.2910 0.8651 0.0999 13146TIP3 OH296011 4.396 8.392 1.018 -0.1034 -0.1361 0.0996 13146TIP3 H196012 4.475 8.408 0.966 1.2601 0.7151 2.3050 13146TIP3 H296013 4.394 8.297 1.029 0.5329 -0.1768 -0.0980 13147TIP3 OH296014 1.261 7.387 10.223 0.5045 -0.3376 0.6250 13147TIP3 H196015 1.327 7.343 10.168 0.2842 0.5386 -0.3551 13147TIP3 H296016 1.227 7.457 10.168 -1.3278 -0.8187 1.0773 13148TIP3 OH296017 4.792 2.025 11.497 -0.4916 -0.3677 -0.1238 13148TIP3 H196018 4.712 2.063 11.535 0.0073 1.4422 -0.7953 13148TIP3 H296019 4.779 1.930 11.505 -2.6685 -0.1245 -0.1398 13149TIP3 OH296020 7.118 10.523 1.008 0.6126 0.4639 -0.1449 13149TIP3 H196021 7.210 10.506 1.028 0.8592 0.5089 -1.1495 13149TIP3 H296022 7.120 10.603 0.955 0.2020 -0.5455 -1.7614 13150TIP3 OH296023 10.315 9.007 1.399 -0.4594 -0.4573 0.8037 13150TIP3 H196024 10.318 9.054 1.483 1.8053 0.4200 0.3115 13150TIP3 H296025 10.382 8.938 1.408 -1.5198 -1.5801 0.3586 13151TIP3 OH296026 4.857 2.103 11.873 0.0541 -0.1258 0.4330 13151TIP3 H196027 4.902 2.024 11.903 1.6625 -0.3601 -2.2632 13151TIP3 H296028 4.765 2.087 11.894 0.4795 -2.1774 1.0297 13152TIP3 OH296029 5.928 4.758 10.373 0.2251 -0.2963 -0.9575 13152TIP3 H196030 5.947 4.811 10.450 1.8423 -1.5724 -0.4324 13152TIP3 H296031 5.861 4.696 10.403 0.6141 -0.5800 -0.6758 13153TIP3 OH296032 6.423 11.100 12.029 -0.0152 0.3376 0.1836 13153TIP3 H196033 6.481 11.175 12.015 -0.0650 0.2884 -0.3384 13153TIP3 H296034 6.477 11.023 12.008 -0.3153 0.3034 -0.5020 13154TIP3 OH296035 6.016 0.893 3.122 0.1030 0.0725 0.0189 13154TIP3 H196036 5.945 0.954 3.105 -0.2718 -0.8891 -2.2735 13154TIP3 H296037 5.978 0.826 3.178 0.0995 1.1159 1.2999 13155TIP3 OH296038 3.257 6.715 12.766 0.0731 -0.7664 0.3780 13155TIP3 H196039 3.216 6.792 12.805 -0.2888 -1.1556 0.7750 13155TIP3 H296040 3.208 6.700 12.685 2.1835 1.3290 -1.4150 13156TIP3 OH296041 3.670 4.471 1.032 0.5555 0.0147 0.1692 13156TIP3 H196042 3.660 4.561 1.002 -0.1242 0.5039 1.7966 13156TIP3 H296043 3.675 4.420 0.951 1.7073 1.5573 -0.7954 13157TIP3 OH296044 8.156 5.025 12.350 -0.1289 0.5052 0.3781 13157TIP3 H196045 8.175 5.064 12.265 0.7987 -1.0436 -0.1728 13157TIP3 H296046 8.212 5.071 12.411 0.1405 0.7700 -0.0674 13158TIP3 OH296047 11.102 6.456 11.936 -0.1862 0.0406 0.3978 13158TIP3 H196048 11.103 6.385 11.870 0.7104 0.5341 -0.1320 13158TIP3 H296049 11.134 6.415 12.016 2.3664 0.3021 -0.4194 13159TIP3 OH296050 4.278 5.166 0.395 0.1115 -0.4154 -0.0617 13159TIP3 H196051 4.222 5.243 0.398 0.3237 -0.2975 1.8410 13159TIP3 H296052 4.218 5.092 0.401 -0.0055 -0.3807 -0.7030 13160TIP3 OH296053 7.570 3.082 1.918 0.3177 0.0461 0.0822 13160TIP3 H196054 7.574 3.092 1.823 0.1884 -1.4391 -0.1137 13160TIP3 H296055 7.477 3.084 1.939 0.3890 1.6729 0.3714 13161TIP3 OH296056 9.856 9.879 8.840 -0.5328 -0.1795 0.8110 13161TIP3 H196057 9.820 9.930 8.912 -1.6508 -0.1827 0.2703 13161TIP3 H296058 9.853 9.788 8.870 -2.8474 -0.4177 0.0681 13162TIP3 OH296059 11.542 9.331 2.010 0.2668 0.0725 -0.2979 13162TIP3 H196060 11.611 9.286 2.058 -0.1285 -1.0637 -0.7728 13162TIP3 H296061 11.464 9.321 2.065 0.2691 0.5978 -0.1863 13163TIP3 OH296062 8.607 4.689 9.700 0.1580 0.1641 -0.1607 13163TIP3 H196063 8.532 4.736 9.736 -0.3974 0.1777 -1.2870 13163TIP3 H296064 8.574 4.650 9.619 0.7806 -1.6138 0.3901 13164TIP3 OH296065 0.707 2.404 11.340 -0.0196 0.2700 -0.4672 13164TIP3 H196066 0.639 2.339 11.358 -0.0363 0.4032 -0.0313 13164TIP3 H296067 0.750 2.417 11.425 2.1352 -1.5775 -1.1720 13165TIP3 OH296068 1.300 10.139 1.327 -0.4189 0.1634 0.0624 13165TIP3 H196069 1.244 10.211 1.298 -1.1313 -0.6415 -0.5768 13165TIP3 H296070 1.316 10.087 1.249 0.3263 -0.2338 0.4625 13166TIP3 OH296071 5.899 5.684 10.640 -0.4159 -0.5042 0.4535 13166TIP3 H196072 5.860 5.742 10.706 0.1544 -1.8192 2.0251 13166TIP3 H296073 5.993 5.692 10.655 0.0606 2.0240 -2.7685 13167TIP3 OH296074 10.144 10.463 12.446 -0.4860 -0.6350 -0.1989 13167TIP3 H196075 10.233 10.433 12.434 -0.3230 0.0650 -0.8151 13167TIP3 H296076 10.135 10.537 12.386 -1.3196 -0.3805 0.2197 13168TIP3 OH296077 9.647 9.197 3.966 0.4432 0.0263 -0.1046 13168TIP3 H196078 9.604 9.260 4.023 2.4802 1.8837 -0.4896 13168TIP3 H296079 9.598 9.116 3.979 -0.4623 0.8961 2.6900 13169TIP3 OH296080 4.171 11.204 2.720 -0.0164 -0.8337 -0.0518 13169TIP3 H196081 4.152 11.260 2.795 1.0879 0.9220 -1.0107 13169TIP3 H296082 4.120 11.241 2.648 -0.0859 -1.7194 -0.4730 13170TIP3 OH296083 10.207 7.611 3.486 0.5057 -0.6597 0.4933 13170TIP3 H196084 10.281 7.598 3.426 1.4031 -0.0423 1.4402 13170TIP3 H296085 10.136 7.559 3.448 0.7147 0.5353 -1.6630 13171TIP3 OH296086 9.316 5.298 13.329 0.6768 -0.0215 -0.2691 13171TIP3 H196087 9.332 5.206 13.350 1.0475 0.1315 0.1254 13171TIP3 H296088 9.221 5.307 13.333 0.6437 -0.3755 -0.2582 13172TIP3 OH296089 5.735 4.685 9.749 -0.1269 -0.2765 0.4177 13172TIP3 H196090 5.802 4.684 9.817 0.9068 1.9513 -0.4772 13172TIP3 H296091 5.656 4.718 9.792 0.0570 -0.4664 0.8972 13173TIP3 OH296092 6.490 10.303 10.453 0.2130 -0.0336 0.2821 13173TIP3 H196093 6.486 10.227 10.511 -0.2015 0.5279 1.0063 13173TIP3 H296094 6.583 10.329 10.453 0.1854 0.0818 0.8649 13174TIP3 OH296095 6.090 6.456 11.859 0.4107 0.0298 0.1393 13174TIP3 H196096 6.117 6.365 11.849 -1.1122 -0.8626 2.9776 13174TIP3 H296097 6.012 6.464 11.803 0.5172 -0.4004 -0.0765 13175TIP3 OH296098 6.099 2.766 8.890 0.3504 -0.1484 0.6274 13175TIP3 H196099 6.016 2.721 8.874 1.2821 -1.7363 -0.0595 13175TIP3 H296100 6.084 2.856 8.863 -1.2378 -0.3233 0.8414 13176TIP3 OH296101 3.284 5.353 5.185 -0.1370 -0.8696 -0.2256 13176TIP3 H196102 3.290 5.447 5.169 0.1193 -1.0390 -1.2100 13176TIP3 H296103 3.255 5.345 5.276 0.6681 0.1474 0.1314 13177TIP3 OH296104 5.742 8.419 0.202 -0.2638 -0.0809 -0.4845 13177TIP3 H196105 5.692 8.472 0.264 -1.4553 -3.0702 1.3222 13177TIP3 H296106 5.686 8.415 0.124 -1.0197 -0.1101 0.0429 13178TIP3 OH296107 3.328 5.227 11.047 0.3097 -0.2436 -0.0802 13178TIP3 H196108 3.402 5.167 11.034 -0.6591 -1.1655 -1.6865 13178TIP3 H296109 3.357 5.310 11.009 1.1792 -0.0495 0.9703 13179TIP3 OH296110 3.644 8.126 11.318 -0.4994 -0.0116 -0.6538 13179TIP3 H196111 3.657 8.046 11.369 0.5888 0.1605 -0.6497 13179TIP3 H296112 3.634 8.096 11.228 0.7115 -0.1144 -0.7686 13180TIP3 OH296113 8.118 10.292 10.749 0.4707 -0.4743 0.3231 13180TIP3 H196114 8.072 10.369 10.784 0.0302 -0.3254 -0.5668 13180TIP3 H296115 8.080 10.279 10.662 0.1731 -2.0166 0.6652 13181TIP3 OH296116 4.820 10.560 11.079 -0.0389 -0.3121 -0.6153 13181TIP3 H196117 4.859 10.644 11.055 0.0502 0.3172 1.5698 13181TIP3 H296118 4.880 10.494 11.043 1.3903 0.6063 0.0215 13182TIP3 OH296119 2.032 8.739 13.179 0.1182 -0.8163 -0.5994 13182TIP3 H196120 2.077 8.711 13.258 -2.2873 0.8898 1.5366 13182TIP3 H296121 1.985 8.661 13.150 -1.2331 -0.8210 1.3900 13183TIP3 OH296122 2.220 8.754 11.451 -0.6357 0.1377 0.1969 13183TIP3 H196123 2.247 8.737 11.542 -1.3075 -1.4135 0.1320 13183TIP3 H296124 2.230 8.849 11.441 0.6682 0.1813 1.4879 13184TIP3 OH296125 7.009 8.195 10.164 0.0239 0.1055 -0.1874 13184TIP3 H196126 7.024 8.194 10.069 -0.4634 1.5306 -0.2963 13184TIP3 H296127 6.942 8.261 10.177 -0.3642 -0.5183 1.1074 13185TIP3 OH296128 6.158 1.672 9.627 -0.3888 -0.5595 0.1206 13185TIP3 H196129 6.218 1.694 9.698 -1.5390 -0.0153 0.9509 13185TIP3 H296130 6.189 1.588 9.594 0.1210 -0.8475 1.2983 13186TIP3 OH296131 2.645 3.431 12.590 -0.2059 0.7613 0.0924 13186TIP3 H196132 2.592 3.359 12.626 -0.0202 0.4948 -0.1594 13186TIP3 H296133 2.619 3.508 12.641 -0.1274 0.4384 0.6275 13187TIP3 OH296134 7.310 3.425 9.511 -0.0261 0.2521 0.4429 13187TIP3 H196135 7.296 3.478 9.432 -0.2262 1.4787 1.2801 13187TIP3 H296136 7.314 3.335 9.479 1.4658 0.8300 -1.1883 13188TIP3 OH296137 6.189 8.720 11.114 0.0733 0.1907 0.4362 13188TIP3 H196138 6.224 8.750 11.198 1.9201 0.2983 -0.3339 13188TIP3 H296139 6.254 8.748 11.049 -1.1443 -0.1872 -0.9995 13189TIP3 OH296140 2.029 6.845 10.191 -0.6203 0.9492 -0.2814 13189TIP3 H196141 2.116 6.885 10.179 0.7489 -1.9871 -1.0090 13189TIP3 H296142 2.016 6.845 10.286 1.1072 -0.2593 0.0001 13190TIP3 OH296143 3.148 1.977 12.578 0.1851 -0.5750 -0.8448 13190TIP3 H196144 3.191 2.062 12.567 0.6438 -0.6580 0.2516 13190TIP3 H296145 3.076 1.994 12.639 0.9482 -1.1708 0.2686 13191TIP3 OH296146 6.094 10.605 11.541 -0.0563 0.4479 -0.1146 13191TIP3 H196147 6.119 10.517 11.568 -0.3690 0.1468 -0.7792 13191TIP3 H296148 6.145 10.622 11.462 -1.0089 0.3074 -0.7815 13192TIP3 OH296149 8.073 4.769 11.917 -0.3273 -0.1823 -0.0360 13192TIP3 H196150 8.037 4.788 12.004 -1.1160 0.4825 -0.5003 13192TIP3 H296151 8.059 4.675 11.905 0.3177 -0.4026 0.7831 13193TIP3 OH296152 8.260 4.774 0.434 -0.4511 -0.3956 -0.2330 13193TIP3 H196153 8.200 4.833 0.388 -1.2338 -0.1596 1.0703 13193TIP3 H296154 8.247 4.689 0.391 -1.2483 -0.2040 -0.3855 13194TIP3 OH296155 6.218 6.133 3.218 0.2118 -0.1675 0.1577 13194TIP3 H196156 6.220 6.170 3.306 -0.7352 -2.6347 1.2973 13194TIP3 H296157 6.310 6.119 3.196 0.5625 2.0559 -0.0444 13195TIP3 OH296158 6.453 7.877 9.577 -0.0469 -0.2363 0.1352 13195TIP3 H196159 6.523 7.913 9.631 0.0524 1.1255 -0.8474 13195TIP3 H296160 6.377 7.874 9.635 0.1187 0.9612 0.4382 13196TIP3 OH296161 9.633 7.594 11.691 0.1073 -0.2137 0.7105 13196TIP3 H196162 9.630 7.649 11.613 -2.2256 -0.8422 0.2835 13196TIP3 H296163 9.680 7.515 11.664 -1.3950 -0.7799 -0.3325 13197TIP3 OH296164 5.898 2.186 11.212 0.3061 0.3149 -0.0470 13197TIP3 H196165 5.929 2.260 11.160 -0.4784 0.1541 -0.7650 13197TIP3 H296166 5.943 2.110 11.176 1.4827 0.4827 1.0072 13198TIP3 OH296167 3.502 10.610 9.294 -0.1563 0.2049 0.6920 13198TIP3 H196168 3.550 10.584 9.216 -1.5257 -1.1422 0.2482 13198TIP3 H296169 3.501 10.706 9.291 1.4792 0.2331 0.1285 13199TIP3 OH296170 8.182 2.821 9.741 0.1689 -0.4997 -0.2118 13199TIP3 H196171 8.261 2.774 9.771 1.5665 1.9586 0.2070 13199TIP3 H296172 8.117 2.752 9.727 1.2349 -2.3584 2.9676 13200TIP3 OH296173 0.837 2.505 12.614 0.3435 -0.2495 0.5538 13200TIP3 H196174 0.847 2.494 12.709 0.8038 0.6431 0.6238 13200TIP3 H296175 0.815 2.598 12.604 1.6507 -0.0076 -0.3067 13201TIP3 OH296176 3.342 5.482 12.328 -0.2971 -0.2048 0.0200 13201TIP3 H196177 3.368 5.554 12.385 -1.6427 -0.1937 0.6542 13201TIP3 H296178 3.258 5.510 12.291 0.5255 -0.2288 -1.9507 13202TIP3 OH296179 10.457 5.673 11.092 0.2884 0.0161 -0.1066 13202TIP3 H196180 10.524 5.618 11.052 1.4597 1.0117 0.4137 13202TIP3 H296181 10.430 5.733 11.023 -0.3357 -0.6032 -0.4139 13203TIP3 OH296182 7.879 1.411 3.129 0.1184 0.4893 0.5741 13203TIP3 H196183 7.904 1.501 3.150 -2.4022 0.8943 2.4587 13203TIP3 H296184 7.794 1.400 3.173 0.3924 -2.8545 0.5100 13204TIP3 OH296185 3.454 3.958 9.894 -0.7626 0.0213 -0.2310 13204TIP3 H196186 3.423 4.046 9.874 -2.2818 -0.4349 -0.0300 13204TIP3 H296187 3.545 3.970 9.922 -0.6324 1.3962 -1.1490 13205TIP3 OH296188 11.248 7.551 12.211 0.3596 -0.6500 0.1310 13205TIP3 H196189 11.281 7.462 12.220 0.1920 -0.8038 -0.6898 13205TIP3 H296190 11.225 7.577 12.300 0.0300 -1.5689 0.3262 13206TIP3 OH296191 3.407 4.779 10.599 -0.0040 0.1058 -0.1159 13206TIP3 H196192 3.406 4.775 10.695 -0.0832 -0.1095 -0.1252 13206TIP3 H296193 3.321 4.816 10.576 -0.3656 -0.7223 -0.1392 13207TIP3 OH296194 7.025 4.577 9.159 0.2787 0.1587 -0.0309 13207TIP3 H196195 7.009 4.669 9.178 0.3758 -0.2855 2.5961 13207TIP3 H296196 6.978 4.560 9.078 -1.9832 1.8897 0.8208 13208TIP3 OH296197 8.557 6.739 10.764 -0.1107 0.1622 -0.3296 13208TIP3 H196198 8.592 6.688 10.836 0.4635 1.0357 0.0276 13208TIP3 H296199 8.607 6.821 10.766 -0.7426 0.5826 -1.1201 13209TIP3 OH296200 6.187 8.325 3.930 -0.1940 -0.1759 0.3055 13209TIP3 H196201 6.191 8.239 3.888 -1.6544 0.3912 -1.1304 13209TIP3 H296202 6.243 8.380 3.876 1.0935 -0.2896 1.4844 13210TIP3 OH296203 10.164 2.182 10.216 0.0097 -0.4077 -0.2026 13210TIP3 H196204 10.153 2.254 10.155 -1.6256 -1.0899 -0.7683 13210TIP3 H296205 10.259 2.174 10.228 0.2898 0.6024 -1.5926 13211TIP3 OH296206 10.074 5.817 8.462 0.3922 0.0403 0.2100 13211TIP3 H196207 10.002 5.756 8.447 0.5080 -0.8249 2.7229 13211TIP3 H296208 10.070 5.878 8.388 -1.8061 -1.0168 -0.6211 13212TIP3 OH296209 6.011 3.905 10.153 -0.4905 0.2411 -0.0620 13212TIP3 H196210 6.031 3.814 10.174 -0.4356 -0.0570 -1.3522 13212TIP3 H296211 6.034 3.914 10.061 1.1634 2.0371 0.4643 13213TIP3 OH296212 9.623 6.382 11.666 -0.4044 -0.2284 -0.2638 13213TIP3 H196213 9.599 6.318 11.733 0.6802 0.4149 0.7686 13213TIP3 H296214 9.551 6.445 11.667 0.1055 0.3483 1.0496 13214TIP3 OH296215 0.207 2.024 13.584 0.7998 -0.5166 0.3154 13214TIP3 H196216 0.285 2.057 13.539 -0.1028 -0.7352 -1.5009 13214TIP3 H296217 0.136 2.080 13.553 0.2752 0.0903 2.4299 13215TIP3 OH296218 10.573 10.090 10.011 -0.1041 -0.2799 -0.1892 13215TIP3 H196219 10.621 10.168 10.039 -1.4207 -0.3173 2.5624 13215TIP3 H296220 10.526 10.117 9.932 -0.7329 1.8540 0.8335 13216TIP3 OH296221 11.204 2.163 11.269 -0.4500 0.4236 -0.5479 13216TIP3 H196222 11.286 2.113 11.279 -1.9092 -2.1614 -0.5432 13216TIP3 H296223 11.201 2.186 11.177 0.1898 0.3625 -0.5904 13217TIP3 OH296224 5.386 1.980 11.218 0.1423 -1.0639 -0.3764 13217TIP3 H196225 5.401 1.887 11.231 1.2204 -0.6737 1.5138 13217TIP3 H296226 5.461 2.010 11.166 1.8838 -0.6369 2.1745 13218TIP3 OH296227 5.407 10.080 9.877 0.3378 -0.0994 -0.5481 13218TIP3 H196228 5.398 10.021 9.952 0.0215 1.6614 0.8807 13218TIP3 H296229 5.353 10.041 9.808 -0.0629 -1.3192 0.4329 13219TIP3 OH296230 6.118 3.650 10.385 0.2345 -0.3206 0.0939 13219TIP3 H196231 6.026 3.664 10.407 -0.3327 0.9844 -2.6577 13219TIP3 H296232 6.120 3.647 10.290 2.9936 -0.9096 0.0740 13220TIP3 OH296233 3.522 8.228 9.024 -0.3366 0.2884 0.4250 13220TIP3 H196234 3.490 8.318 9.016 0.1562 0.5416 1.1892 13220TIP3 H296235 3.600 8.226 8.968 -0.0135 0.5072 0.8619 13221TIP3 OH296236 9.089 4.186 12.276 1.1316 0.1907 1.0538 13221TIP3 H196237 9.178 4.219 12.283 0.4809 2.6057 -0.8312 13221TIP3 H296238 9.034 4.264 12.268 -0.8544 -1.2461 -0.6677 13222TIP3 OH296239 7.840 6.192 9.706 -0.0685 0.2168 0.0010 13222TIP3 H196240 7.790 6.268 9.733 -3.7374 -1.2391 -1.9967 13222TIP3 H296241 7.851 6.203 9.611 -1.0766 -1.8858 -0.4051 13223TIP3 OH296242 8.938 2.735 9.682 -0.6047 0.3311 0.0614 13223TIP3 H196243 8.888 2.733 9.601 -1.3441 -0.0987 0.5080 13223TIP3 H296244 8.999 2.808 9.672 1.6521 -1.6987 -2.2190 13224TIP3 OH296245 2.585 4.986 12.671 0.0266 0.1655 0.2884 13224TIP3 H196246 2.622 4.987 12.759 1.2178 0.2586 -0.1994 13224TIP3 H296247 2.557 5.076 12.656 -1.9285 -0.2243 1.2582 13225TIP3 OH296248 5.667 5.967 1.709 0.4347 0.3036 0.3865 13225TIP3 H196249 5.692 5.907 1.779 0.0892 -1.0653 -0.6288 13225TIP3 H296250 5.586 6.009 1.741 -0.9777 -1.9244 -0.0428 13226TIP3 OH296251 4.655 7.393 13.383 -0.1170 1.0378 0.1809 13226TIP3 H196252 4.696 7.477 13.405 -1.1625 1.6603 -0.1864 13226TIP3 H296253 4.727 7.331 13.383 1.3015 2.4619 -2.6393 13227TIP3 OH296254 7.972 4.666 0.491 0.2614 -0.5671 -0.6238 13227TIP3 H196255 8.062 4.641 0.470 0.0986 -0.5827 -1.3397 13227TIP3 H296256 7.938 4.591 0.541 0.4478 -0.8428 -0.9026 13228TIP3 OH296257 7.842 11.395 2.469 0.1730 0.1358 -0.1753 13228TIP3 H196258 7.898 11.379 2.393 0.4314 -0.4873 0.1359 13228TIP3 H296259 7.842 11.312 2.516 2.0676 1.1684 1.8491 13229TIP3 OH296260 8.935 2.877 11.894 0.4071 0.5472 0.4849 13229TIP3 H196261 8.992 2.804 11.917 -1.5627 -1.4681 -0.5898 13229TIP3 H296262 8.994 2.951 11.881 2.5859 -1.0182 0.9010 13230TIP3 OH296263 10.201 6.707 2.999 -0.2320 0.1572 0.8165 13230TIP3 H196264 10.221 6.647 2.927 -2.2325 -1.4723 1.5281 13230TIP3 H296265 10.263 6.683 3.068 0.4734 0.4764 0.3048 13231TIP3 OH296266 7.443 9.786 12.200 0.0854 -0.4635 0.2415 13231TIP3 H196267 7.523 9.734 12.195 0.1558 -0.4803 1.2963 13231TIP3 H296268 7.453 9.837 12.281 -0.0949 1.0071 -0.6396 13232TIP3 OH296269 8.313 7.527 8.316 -0.2385 0.1877 -0.3682 13232TIP3 H196270 8.260 7.594 8.272 0.6160 1.1444 0.0239 13232TIP3 H296271 8.398 7.568 8.329 0.1722 -0.8263 0.2916 13233TIP3 OH296272 1.768 10.346 9.549 0.0378 0.3374 0.1482 13233TIP3 H196273 1.803 10.278 9.607 -2.5742 -0.4348 0.9242 13233TIP3 H296274 1.746 10.418 9.607 -1.2260 0.1345 -0.0669 13234TIP3 OH296275 7.642 0.719 13.068 0.5423 -0.3410 -0.2637 13234TIP3 H196276 7.691 0.776 13.127 -0.1474 -0.5409 0.5193 13234TIP3 H296277 7.557 0.707 13.111 0.7084 -2.0582 -0.3394 13235TIP3 OH296278 10.648 9.389 9.096 0.1456 0.4761 0.4100 13235TIP3 H196279 10.667 9.477 9.064 0.3847 0.7446 1.2733 13235TIP3 H296280 10.638 9.336 9.017 1.1120 1.0484 -0.1029 13236TIP3 OH296281 0.540 7.072 9.644 0.2705 0.1192 0.2119 13236TIP3 H196282 0.553 7.007 9.575 0.1809 0.3970 -0.0656 13236TIP3 H296283 0.499 7.023 9.715 -0.4628 0.0220 -0.2701 13237TIP3 OH296284 0.551 9.577 0.835 -0.2668 -0.1433 -0.0936 13237TIP3 H196285 0.583 9.492 0.806 2.4274 0.8180 -0.2250 13237TIP3 H296286 0.484 9.601 0.770 -1.3621 -2.2497 0.1726 13238TIP3 OH296287 0.441 8.903 3.612 -0.0922 0.1690 -0.2613 13238TIP3 H196288 0.378 8.975 3.610 -3.1400 -2.2721 -0.5897 13238TIP3 H296289 0.465 8.889 3.520 -0.6873 -0.1533 -0.3723 13239TIP3 OH296290 10.980 7.757 0.650 -0.1421 0.1919 -0.1868 13239TIP3 H196291 10.949 7.810 0.723 0.6274 1.9279 -1.0655 13239TIP3 H296292 10.904 7.705 0.624 -0.5007 -0.2706 1.6353 13240TIP3 OH296293 3.803 4.331 8.793 0.0506 -0.0250 0.1407 13240TIP3 H196294 3.761 4.361 8.713 -0.7620 0.3096 0.6785 13240TIP3 H296295 3.864 4.401 8.816 -0.3903 0.3100 0.3078 13241TIP3 OH296296 1.397 4.220 9.316 -0.0262 0.6221 0.6939 13241TIP3 H196297 1.312 4.188 9.347 0.2758 -0.8017 0.1147 13241TIP3 H296298 1.424 4.156 9.250 1.4749 1.0910 0.8293 13242TIP3 OH296299 7.741 2.832 4.536 0.1541 -0.5757 0.0594 13242TIP3 H196300 7.797 2.846 4.460 -0.6295 0.8610 -0.2974 13242TIP3 H296301 7.790 2.871 4.609 -1.4520 3.4225 -0.7193 13243TIP3 OH296302 5.924 7.565 11.572 -0.2002 0.0911 0.4161 13243TIP3 H196303 5.930 7.602 11.660 1.2975 0.9289 -0.0033 13243TIP3 H296304 5.944 7.638 11.514 0.7930 -0.8859 -0.5228 13244TIP3 OH296305 8.353 7.617 12.198 0.2876 0.3773 0.0788 13244TIP3 H196306 8.353 7.522 12.205 -0.5410 0.2521 -1.2506 13244TIP3 H296307 8.444 7.642 12.212 0.7556 -0.7286 -0.8068 13245TIP3 OH296308 7.092 8.181 9.903 -0.3692 -0.2838 -0.1766 13245TIP3 H196309 7.135 8.107 9.860 0.1130 1.3579 -2.7297 13245TIP3 H296310 7.010 8.192 9.856 -0.7565 0.3878 0.6310 13246TIP3 OH296311 0.808 6.758 1.638 -0.2841 0.1728 0.5002 13246TIP3 H196312 0.732 6.816 1.643 -1.2113 -0.7366 -1.7092 13246TIP3 H296313 0.847 6.777 1.553 1.0465 -0.5176 0.9228 13247TIP3 OH296314 10.171 6.840 11.643 -0.3856 0.0261 0.1949 13247TIP3 H196315 10.250 6.871 11.598 0.1594 -1.4786 0.0589 13247TIP3 H296316 10.139 6.768 11.589 -1.9531 0.6835 0.1817 13248TIP3 OH296317 4.272 1.493 13.521 0.1028 0.6827 0.1942 13248TIP3 H196318 4.224 1.485 13.439 2.7632 0.7037 -1.4580 13248TIP3 H296319 4.297 1.585 13.526 1.6234 0.2940 0.0099 13249TIP3 OH296320 9.399 1.205 13.361 0.0022 0.1317 -0.0941 13249TIP3 H196321 9.482 1.162 13.383 0.8153 1.4618 -0.4241 13249TIP3 H296322 9.347 1.137 13.319 0.1664 -1.2475 1.7947 13250TIP3 OH296323 8.032 6.173 10.584 0.2512 0.1125 -0.2972 13250TIP3 H196324 8.064 6.105 10.525 0.4777 0.9519 -1.1724 13250TIP3 H296325 7.942 6.146 10.605 0.2158 -0.2714 -0.9213 13251TIP3 OH296326 11.403 5.994 12.779 0.3117 0.8220 -0.4984 13251TIP3 H196327 11.387 6.043 12.698 -0.4911 0.3914 -0.6055 13251TIP3 H296328 11.413 5.903 12.750 -4.0066 -0.0840 0.1726 13252TIP3 OH296329 4.651 6.046 10.291 0.4128 0.4745 0.0567 13252TIP3 H196330 4.596 6.122 10.269 -1.3512 -1.1055 -1.3658 13252TIP3 H296331 4.647 5.991 10.213 -1.0309 -2.5679 2.0736 13253TIP3 OH296332 4.359 8.073 2.395 0.2788 -0.4414 -0.0678 13253TIP3 H196333 4.304 8.009 2.441 -0.1124 -1.1953 -1.5389 13253TIP3 H296334 4.318 8.158 2.415 1.4251 -0.4444 2.7923 13254TIP3 OH296335 1.682 4.246 9.930 0.2698 0.0130 -0.4957 13254TIP3 H196336 1.767 4.286 9.908 -0.9150 1.3723 -3.0162 13254TIP3 H296337 1.618 4.301 9.886 -1.8858 -1.6202 0.4400 13255TIP3 OH296338 9.366 7.580 9.349 0.3200 0.4158 0.0800 13255TIP3 H196339 9.397 7.624 9.428 0.1897 0.9378 -0.1524 13255TIP3 H296340 9.435 7.594 9.285 0.2830 0.2678 0.0077 13256TIP3 OH296341 8.795 8.716 11.437 -0.3494 -0.3148 -0.0468 13256TIP3 H196342 8.774 8.636 11.388 -2.3208 0.8184 -1.1714 13256TIP3 H296343 8.811 8.685 11.526 -1.4766 -1.9360 -0.3602 13257TIP3 OH296344 3.198 5.893 3.394 -0.1334 -0.1114 0.4094 13257TIP3 H196345 3.288 5.925 3.393 -0.3713 0.6672 1.6637 13257TIP3 H296346 3.152 5.951 3.455 -2.1859 1.3466 -2.2718 13258TIP3 OH296347 1.898 2.368 0.478 0.4499 -0.3001 0.8086 13258TIP3 H196348 1.848 2.379 0.560 1.1157 1.0747 1.0681 13258TIP3 H296349 1.988 2.390 0.502 0.4791 1.1615 -0.4952 13259TIP3 OH296350 9.347 9.772 11.263 -0.2254 -0.2693 -0.1438 13259TIP3 H196351 9.263 9.813 11.239 -0.2663 0.4497 1.1216 13259TIP3 H296352 9.412 9.842 11.251 -0.3180 0.3011 2.2033 13260TIP3 OH296353 4.760 2.073 2.685 0.2304 0.1706 0.6242 13260TIP3 H196354 4.669 2.048 2.700 0.3903 -0.5685 0.3804 13260TIP3 H296355 4.766 2.087 2.591 0.5464 -0.5224 0.5344 13261TIP3 OH296356 1.088 7.534 9.576 -0.5503 -0.3454 -0.0956 13261TIP3 H196357 1.116 7.599 9.641 -1.0401 -1.0017 0.7846 13261TIP3 H296358 1.137 7.558 9.497 -1.6387 1.8783 -0.1854 13262TIP3 OH296359 8.428 6.986 0.741 -0.4701 -0.3358 -0.2309 13262TIP3 H196360 8.502 7.045 0.728 -0.6692 -0.2931 -1.2637 13262TIP3 H296361 8.442 6.916 0.677 -0.2763 -1.3788 0.9211 13263TIP3 OH296362 1.198 8.178 0.435 -0.0688 0.0431 -0.1062 13263TIP3 H196363 1.280 8.187 0.387 -0.3668 -0.3995 -0.6951 13263TIP3 H296364 1.203 8.247 0.502 0.7756 0.0250 -0.1379 13264TIP3 OH296365 0.225 8.497 12.841 0.6049 0.5263 -0.4476 13264TIP3 H196366 0.212 8.591 12.833 -0.4177 0.5326 0.8923 13264TIP3 H296367 0.180 8.460 12.766 -1.6353 0.9700 0.5974 13265TIP3 OH296368 6.360 3.962 12.046 -0.2041 0.4069 0.0336 13265TIP3 H196369 6.447 3.981 12.079 0.3946 -1.7635 -0.1665 13265TIP3 H296370 6.365 3.982 11.952 -0.3301 1.5227 0.2560 13266TIP3 OH296371 6.405 5.816 10.597 0.1494 0.0672 0.2270 13266TIP3 H196372 6.497 5.809 10.572 0.7588 1.4413 1.9365 13266TIP3 H296373 6.382 5.907 10.580 -1.1211 -0.4228 -0.8226 13267TIP3 OH296374 5.132 1.502 11.317 -0.2030 -0.0600 -0.0470 13267TIP3 H196375 5.220 1.493 11.355 0.1741 -2.3736 -1.3024 13267TIP3 H296376 5.073 1.493 11.392 0.5857 -1.5166 0.4472 13268TIP3 OH296377 6.125 11.583 12.845 0.0959 0.0174 -0.5563 13268TIP3 H196378 6.117 11.558 12.937 -0.1173 -1.1710 -0.8874 13268TIP3 H296379 6.075 11.664 12.838 2.3340 1.6678 0.9421 13269TIP3 OH296380 8.066 9.770 9.526 0.2997 -0.2697 -1.1315 13269TIP3 H196381 8.101 9.692 9.569 -0.8644 0.0963 0.6127 13269TIP3 H296382 8.139 9.805 9.476 1.4080 -1.3959 -0.3683 13270TIP3 OH296383 2.898 2.669 11.410 0.4720 0.0956 -0.2530 13270TIP3 H196384 2.870 2.723 11.336 -0.8905 0.0111 0.1648 13270TIP3 H296385 2.848 2.704 11.485 0.1518 -1.2267 0.1782 13271TIP3 OH296386 5.460 9.667 11.263 -0.3972 0.0798 -0.6387 13271TIP3 H196387 5.505 9.588 11.233 0.4481 0.0264 0.6975 13271TIP3 H296388 5.386 9.676 11.203 0.8120 -0.3960 -2.2713 13272TIP3 OH296389 2.708 5.732 2.730 -0.3166 0.4281 -0.2065 13272TIP3 H196390 2.730 5.790 2.658 0.3203 -0.4872 -0.7753 13272TIP3 H296391 2.632 5.773 2.772 0.5660 2.0399 -0.1059 13273TIP3 OH296392 6.349 11.125 9.936 0.0492 -0.0632 -0.0146 13273TIP3 H196393 6.268 11.076 9.927 -1.8180 2.5040 1.4643 13273TIP3 H296394 6.404 11.071 9.992 -2.0766 -0.3548 1.9154 13274TIP3 OH296395 2.399 4.316 9.950 0.4043 0.1834 0.2072 13274TIP3 H196396 2.341 4.375 9.901 0.2447 -0.0525 0.1103 13274TIP3 H296397 2.353 4.300 10.032 0.9306 1.0289 0.6829 13275TIP3 OH296398 9.348 7.929 2.687 0.3003 0.1187 -0.1301 13275TIP3 H196399 9.410 8.001 2.679 -0.0478 0.5438 0.8603 13275TIP3 H296400 9.403 7.852 2.704 0.6349 0.2489 -0.6042 13276TIP3 OH296401 3.768 5.415 11.860 -0.2684 -0.1180 0.2192 13276TIP3 H196402 3.782 5.321 11.871 -3.8473 -0.8723 -0.1658 13276TIP3 H296403 3.849 5.448 11.822 1.3407 -2.9101 0.9514 13277TIP3 OH296404 1.103 6.292 11.818 0.4018 0.2723 -0.0143 13277TIP3 H196405 1.177 6.245 11.856 -0.1384 0.3573 1.1673 13277TIP3 H296406 1.067 6.232 11.752 1.8417 0.4491 -1.0133 13278TIP3 OH296407 4.743 11.029 11.963 0.0848 -0.1006 -0.2046 13278TIP3 H196408 4.770 10.993 11.879 0.2534 0.6052 -0.4630 13278TIP3 H296409 4.668 10.975 11.990 0.4691 -0.7698 -0.4696 13279TIP3 OH296410 6.096 6.504 13.351 -0.1846 0.1074 -0.1592 13279TIP3 H196411 6.115 6.575 13.412 -0.4435 -1.2000 1.5201 13279TIP3 H296412 6.171 6.503 13.291 0.5597 0.8193 0.7261 13280TIP3 OH296413 3.808 0.307 0.242 0.4667 -0.3044 0.5458 13280TIP3 H196414 3.740 0.325 0.306 -1.4627 1.6353 -1.8358 13280TIP3 H296415 3.857 0.389 0.235 0.2915 -0.2786 -0.7396 13281TIP3 OH296416 9.433 6.538 10.811 0.3992 -0.1907 0.0753 13281TIP3 H196417 9.413 6.444 10.801 0.2335 0.0026 -1.7970 13281TIP3 H296418 9.348 6.581 10.802 0.7337 0.2412 -1.1869 13282TIP3 OH296419 5.234 5.717 0.312 0.0694 -0.4256 -0.6940 13282TIP3 H196420 5.238 5.765 0.230 0.0857 -1.2822 -1.2084 13282TIP3 H296421 5.230 5.625 0.286 1.4838 -0.8069 0.2703 13283TIP3 OH296422 4.721 9.997 1.312 -0.2826 0.0228 -0.3358 13283TIP3 H196423 4.792 9.937 1.335 0.1727 -0.0778 -1.8756 13283TIP3 H296424 4.682 9.960 1.233 -0.9107 1.0065 -0.5104 13284TIP3 OH296425 7.118 5.357 1.417 -0.2143 -0.1212 -0.4286 13284TIP3 H196426 7.145 5.446 1.438 -0.6126 0.6733 -2.9313 13284TIP3 H296427 7.026 5.365 1.391 -1.0052 -1.7070 1.5864 13285TIP3 OH296428 6.130 6.586 10.355 -0.4202 0.7986 0.2105 13285TIP3 H196429 6.197 6.617 10.416 0.2088 -1.1658 0.5743 13285TIP3 H296430 6.071 6.661 10.343 0.4149 1.7557 1.8740 13286TIP3 OH296431 11.304 3.142 3.772 0.1281 0.3953 -0.0831 13286TIP3 H196432 11.271 3.073 3.715 -2.3834 0.3778 1.2412 13286TIP3 H296433 11.289 3.109 3.860 -0.1528 2.2010 0.5801 13287TIP3 OH296434 4.429 9.503 10.299 0.1701 0.2147 0.4395 13287TIP3 H196435 4.394 9.562 10.366 0.1156 0.7894 -0.0821 13287TIP3 H296436 4.361 9.499 10.232 -0.1324 -1.0246 0.7884 13288TIP3 OH296437 8.966 0.224 12.035 0.0084 -0.5163 0.2899 13288TIP3 H196438 8.891 0.284 12.029 -0.8703 -1.6638 -0.4338 13288TIP3 H296439 8.933 0.149 12.084 -0.0501 -2.0885 -2.0317 13289TIP3 OH296440 0.215 7.752 1.799 -0.1718 0.0613 -0.0855 13289TIP3 H196441 0.155 7.787 1.865 -0.5566 -0.8292 0.0454 13289TIP3 H296442 0.302 7.773 1.834 -0.3776 -0.0002 0.4823 13290TIP3 OH296443 10.152 4.864 9.472 1.1308 0.1020 0.3572 13290TIP3 H196444 10.192 4.802 9.533 0.8583 -0.4386 -0.0099 13290TIP3 H296445 10.117 4.933 9.528 0.0023 -0.8778 0.9075 13291TIP3 OH296446 10.087 9.673 9.335 0.0461 0.0827 0.1658 13291TIP3 H196447 10.145 9.624 9.394 -0.6944 0.3584 1.1405 13291TIP3 H296448 10.039 9.605 9.287 0.5779 -0.1434 -0.0524 13292TIP3 OH296449 9.112 8.367 3.267 -0.1259 -0.2115 0.0396 13292TIP3 H196450 9.055 8.316 3.208 -1.4270 0.4542 0.6696 13292TIP3 H296451 9.143 8.303 3.331 1.2625 -0.9349 -1.2948 13293TIP3 OH296452 6.224 8.839 0.637 0.0546 0.4656 0.7590 13293TIP3 H196453 6.198 8.897 0.709 1.9476 0.5578 1.4226 13293TIP3 H296454 6.225 8.752 0.676 0.6556 0.4622 0.7491 13294TIP3 OH296455 5.080 10.014 10.177 0.9525 -0.7296 0.3780 13294TIP3 H196456 5.160 10.005 10.228 1.3691 1.3927 0.1926 13294TIP3 H296457 5.033 10.087 10.218 0.9303 0.5194 -1.7422 13295TIP3 OH296458 8.837 5.480 8.350 1.0376 0.6894 0.0732 13295TIP3 H196459 8.923 5.498 8.388 0.8602 -0.7836 1.2635 13295TIP3 H296460 8.843 5.390 8.318 -0.0008 0.6375 -0.0003 13296TIP3 OH296461 6.801 10.924 11.266 -0.0507 0.5051 1.1095 13296TIP3 H196462 6.728 10.882 11.311 0.1752 0.3028 1.2847 13296TIP3 H296463 6.838 10.856 11.211 0.2260 0.5133 1.2860 13297TIP3 OH296464 7.041 0.451 9.775 -0.5076 -0.0382 0.9062 13297TIP3 H196465 7.108 0.519 9.783 -0.5728 0.1375 0.0074 13297TIP3 H296466 6.958 0.499 9.783 -0.5621 0.0521 -0.0481 13298TIP3 OH296467 11.177 3.811 10.198 0.6505 -0.8477 0.1841 13298TIP3 H196468 11.217 3.822 10.112 0.7599 -2.4176 0.0087 13298TIP3 H296469 11.087 3.785 10.179 0.7869 -1.5974 0.5256 13299TIP3 OH296470 10.097 6.265 0.330 -0.0176 0.3968 -0.3987 13299TIP3 H196471 10.132 6.256 0.241 0.3739 -0.1293 -0.2046 13299TIP3 H296472 10.043 6.187 0.342 0.0432 0.3952 -0.1299 13300TIP3 OH296473 3.101 9.546 8.926 0.3652 0.1541 -0.4057 13300TIP3 H196474 3.189 9.576 8.948 0.1726 1.7713 -1.6114 13300TIP3 H296475 3.109 9.452 8.914 1.5658 0.0346 1.1278 13301TIP3 OH296476 10.656 8.014 12.791 0.3193 0.1832 0.7597 13301TIP3 H196477 10.638 7.949 12.859 0.0358 0.2903 0.7891 13301TIP3 H296478 10.751 8.018 12.786 0.3381 -0.3020 0.6904 13302TIP3 OH296479 5.774 1.794 4.101 0.1715 0.2636 -0.2712 13302TIP3 H196480 5.718 1.725 4.137 -1.9699 2.7585 1.6146 13302TIP3 H296481 5.718 1.843 4.042 1.1439 1.3099 -0.3758 13303TIP3 OH296482 2.072 7.813 11.726 0.0395 -0.0670 -0.3753 13303TIP3 H196483 2.066 7.779 11.815 1.5154 -0.2554 -0.3217 13303TIP3 H296484 2.067 7.735 11.670 1.9982 -0.2831 -0.3112 13304TIP3 OH296485 5.146 2.206 8.720 -0.3867 0.2845 0.2408 13304TIP3 H196486 5.210 2.154 8.672 0.8911 2.3120 -0.3480 13304TIP3 H296487 5.062 2.184 8.679 -0.0367 -1.8794 0.5621 13305TIP3 OH296488 7.243 2.111 0.733 -0.1563 -0.0189 0.4028 13305TIP3 H196489 7.313 2.055 0.698 -0.4187 -0.9757 1.3732 13305TIP3 H296490 7.280 2.149 0.813 0.6525 2.6312 -1.0992 13306TIP3 OH296491 6.715 4.956 10.472 0.2296 -0.1049 -0.2215 13306TIP3 H196492 6.782 4.988 10.533 -0.7235 0.5124 0.5343 13306TIP3 H296493 6.762 4.941 10.390 1.0725 1.5044 -0.0686 13307TIP3 OH296494 7.027 7.326 9.818 0.0645 0.0533 0.1722 13307TIP3 H196495 6.973 7.383 9.873 0.3276 0.7967 -0.3203 13307TIP3 H296496 7.060 7.260 9.878 -1.8673 -0.7954 0.3727 13308TIP3 OH296497 6.265 8.540 10.530 0.1227 -0.1119 0.2524 13308TIP3 H196498 6.234 8.485 10.459 -0.6157 -0.2935 0.7014 13308TIP3 H296499 6.200 8.611 10.536 0.5792 0.3158 0.2600 13309TIP3 OH296500 9.038 10.163 10.479 -0.1891 0.1565 -0.1299 13309TIP3 H196501 9.072 10.233 10.534 0.1216 -0.5191 0.5702 13309TIP3 H296502 9.102 10.152 10.410 0.6403 -0.5765 0.7316 13310TIP3 OH296503 8.153 5.523 0.039 0.3494 0.0405 0.4498 13310TIP3 H196504 8.068 5.478 0.042 0.2741 0.2141 1.3719 13310TIP3 H296505 8.196 5.488 -0.039 -0.3957 -0.3663 0.2035 13311TIP3 OH296506 0.868 0.850 0.319 0.2314 0.6329 -0.4881 13311TIP3 H196507 0.844 0.921 0.378 0.2796 0.6647 -0.5062 13311TIP3 H296508 0.961 0.865 0.300 1.1383 -1.2229 1.9949 13312TIP3 OH296509 3.135 6.150 10.618 0.0275 -0.1012 -0.4085 13312TIP3 H196510 3.175 6.174 10.535 1.4807 -2.0845 -0.3471 13312TIP3 H296511 3.209 6.133 10.677 -0.9637 -0.1422 0.8756 13313TIP3 OH296512 1.232 9.607 5.415 -0.6833 0.0453 -0.1382 13313TIP3 H196513 1.145 9.608 5.454 0.1547 1.6681 1.8441 13313TIP3 H296514 1.242 9.694 5.376 -0.4946 -0.6553 -1.7465 13314TIP3 OH296515 5.940 2.440 2.112 -0.3421 -0.2123 -0.3762 13314TIP3 H196516 5.925 2.532 2.092 -2.7631 -0.6535 -0.8992 13314TIP3 H296517 5.927 2.395 2.028 -2.2513 -1.2693 0.4199 13315TIP3 OH296518 7.923 10.774 11.998 -0.0404 0.2076 -0.4801 13315TIP3 H196519 7.947 10.742 12.085 -1.8296 -0.0443 -0.0390 13315TIP3 H296520 7.829 10.755 11.991 -0.0266 0.6838 -2.2689 13316TIP3 OH296521 10.520 5.264 11.996 0.2000 -0.1876 -0.6297 13316TIP3 H196522 10.609 5.266 12.029 -0.2098 -0.0328 0.5201 13316TIP3 H296523 10.499 5.355 11.977 -0.6061 0.1618 1.6785 13317TIP3 OH296524 2.792 2.066 0.515 -0.3036 -0.8796 0.3668 13317TIP3 H196525 2.785 2.151 0.471 -1.6709 -1.8974 -1.5689 13317TIP3 H296526 2.847 2.082 0.591 1.1255 1.3089 -1.0248 13318TIP3 OH296527 7.854 2.907 4.285 0.3828 0.2267 -0.3946 13318TIP3 H196528 7.830 2.856 4.208 -1.0257 -1.6373 1.1942 13318TIP3 H296529 7.936 2.868 4.316 -1.1073 -1.7786 1.2909 13319TIP3 OH296530 7.019 8.804 10.888 0.4252 0.8850 0.4162 13319TIP3 H196531 6.933 8.778 10.922 1.3569 0.1448 2.3357 13319TIP3 H296532 7.044 8.733 10.828 0.7634 -0.2104 1.8013 13320TIP3 OH296533 9.626 6.268 9.704 0.4631 -0.0505 -0.3462 13320TIP3 H196534 9.641 6.320 9.783 0.5559 -2.4183 1.3181 13320TIP3 H296535 9.708 6.219 9.692 -0.5295 -1.8497 -0.1544 13321TIP3 OH296536 6.291 0.378 13.589 0.5213 -0.5058 0.2604 13321TIP3 H196537 6.239 0.298 13.584 -0.9589 0.4895 -1.6187 13321TIP3 H296538 6.341 0.380 13.507 0.0480 0.7719 -0.0280 13322TIP3 OH296539 3.773 6.997 12.018 -0.2063 0.5198 -0.0986 13322TIP3 H196540 3.821 7.064 12.067 0.1389 1.4007 -1.5517 13322TIP3 H296541 3.829 6.920 12.022 -0.5158 0.3473 1.4383 13323TIP3 OH296542 2.540 7.683 3.987 0.5152 0.3194 0.1713 13323TIP3 H196543 2.561 7.777 3.989 0.4045 0.3597 2.6370 13323TIP3 H296544 2.460 7.677 3.935 2.1681 1.1363 -2.6949 13324TIP3 OH296545 7.631 6.519 0.236 0.1194 -0.2789 0.7812 13324TIP3 H196546 7.629 6.450 0.170 -1.3686 0.1211 0.3727 13324TIP3 H296547 7.659 6.597 0.187 -3.0242 0.5100 0.0587 13325TIP3 OH296548 5.444 5.188 0.454 -0.3632 -0.4304 0.2111 13325TIP3 H196549 5.480 5.179 0.543 -1.6285 -0.7807 0.7154 13325TIP3 H296550 5.352 5.208 0.468 -1.4096 -3.7862 -1.0040 13326TIP3 OH296551 8.309 6.368 13.450 0.0411 -0.5708 0.3846 13326TIP3 H196552 8.256 6.422 13.509 0.5816 -0.4975 0.8068 13326TIP3 H296553 8.283 6.278 13.471 -2.0144 -0.4671 -1.4025 13327TIP3 OH296554 5.836 0.537 11.238 -0.1057 -0.3241 -0.0260 13327TIP3 H196555 5.891 0.534 11.159 -0.0437 -1.6157 0.0358 13327TIP3 H296556 5.757 0.583 11.210 -0.0453 -0.6891 -0.8287 13328TIP3 OH296557 5.971 0.307 10.000 0.0066 0.5910 0.0025 13328TIP3 H196558 5.999 0.220 10.029 -1.6932 -0.1012 -0.3267 13328TIP3 H296559 5.910 0.290 9.928 -1.6224 1.9570 0.9833 13329TIP3 OH296560 8.926 2.531 2.944 -0.2617 -0.2924 -0.0861 13329TIP3 H196561 8.995 2.570 2.998 -1.9389 2.3387 0.3505 13329TIP3 H296562 8.884 2.466 3.001 -1.7476 2.1465 1.8267 13330TIP3 OH296563 5.203 5.160 5.036 0.0843 0.5790 0.3924 13330TIP3 H196564 5.228 5.202 4.954 -0.2658 -1.6086 -0.9077 13330TIP3 H296565 5.268 5.191 5.099 1.0103 1.4732 -0.9502 13331TIP3 OH296566 5.516 2.650 1.525 0.3738 0.3222 0.6014 13331TIP3 H196567 5.592 2.661 1.467 0.9528 -1.1697 1.0410 13331TIP3 H296568 5.554 2.633 1.611 -0.4671 0.1472 0.9425 13332TIP3 OH296569 10.620 5.056 10.407 0.6218 0.7165 -0.0496 13332TIP3 H196570 10.657 4.981 10.359 -0.2153 -1.2631 2.1690 13332TIP3 H296571 10.680 5.128 10.390 1.5682 -0.4900 -2.1739 13333TIP3 OH296572 6.770 5.637 9.291 -0.3762 0.0959 0.7484 13333TIP3 H196573 6.827 5.658 9.217 0.4185 -1.5731 0.8531 13333TIP3 H296574 6.729 5.720 9.314 0.2968 0.8851 -0.7778 13334TIP3 OH296575 10.624 9.451 9.821 0.3456 0.2910 -0.0289 13334TIP3 H196576 10.564 9.515 9.784 1.1763 1.3005 0.3308 13334TIP3 H296577 10.711 9.490 9.810 0.8471 -0.6793 0.3812 13335TIP3 OH296578 9.599 4.671 3.075 0.2708 -0.9969 -0.2389 13335TIP3 H196579 9.596 4.638 3.165 -0.8563 1.5631 0.7650 13335TIP3 H296580 9.670 4.735 3.076 0.6646 -1.3981 -1.3771 13336TIP3 OH296581 7.037 6.984 9.640 0.4355 0.5811 0.1580 13336TIP3 H196582 7.070 6.956 9.554 -1.2207 -1.0106 -0.0341 13336TIP3 H296583 7.104 6.957 9.702 1.8068 2.0378 -0.6215 13337TIP3 OH296584 11.335 8.811 13.374 -0.3051 -0.2534 -0.0646 13337TIP3 H196585 11.408 8.872 13.364 -0.9430 0.6288 0.5567 13337TIP3 H296586 11.290 8.839 13.454 -2.0156 -0.0455 -1.0626 13338TIP3 OH296587 0.225 3.683 10.276 -0.0363 0.0161 -0.5488 13338TIP3 H196588 0.319 3.699 10.262 0.5229 0.4312 2.7084 13338TIP3 H296589 0.220 3.657 10.368 -3.0566 -0.8908 -0.8896 13339TIP3 OH296590 0.235 9.468 10.863 0.0478 0.7018 -0.4387 13339TIP3 H196591 0.278 9.454 10.947 -0.2117 -0.8693 -0.5265 13339TIP3 H296592 0.261 9.557 10.837 0.0267 1.2604 1.3319 13340TIP3 OH296593 9.497 4.321 3.430 -0.9145 0.2973 -0.1989 13340TIP3 H196594 9.575 4.272 3.403 -0.5121 1.4142 -1.1685 13340TIP3 H296595 9.502 4.322 3.525 0.1197 0.1185 -0.2322 13341TIP3 OH296596 4.567 10.530 11.196 0.3629 0.3664 -0.0013 13341TIP3 H196597 4.642 10.525 11.137 -0.8550 -1.6885 -1.4781 13341TIP3 H296598 4.509 10.595 11.155 -0.6027 -1.2515 -1.2993 13342TIP3 OH296599 2.133 7.280 11.867 0.4660 0.0310 0.5060 13342TIP3 H196600 2.227 7.296 11.857 0.6053 -1.5768 -1.3606 13342TIP3 H296601 2.123 7.257 11.959 1.9092 0.1692 0.7269 13343TIP3 OH296602 5.950 6.293 1.419 0.2112 0.2271 0.5764 13343TIP3 H196603 5.936 6.379 1.379 -0.3593 -0.1486 -0.0318 13343TIP3 H296604 6.020 6.309 1.483 -0.7207 1.4079 1.3578 13344TIP3 OH296605 8.387 11.346 1.702 -0.7039 -0.1241 0.3756 13344TIP3 H196606 8.377 11.278 1.769 2.6267 -1.2488 -0.0657 13344TIP3 H296607 8.436 11.416 1.746 -1.1295 0.4763 -0.0930 13345TIP3 OH296608 7.254 10.683 10.239 0.4792 0.0011 -0.8791 13345TIP3 H196609 7.254 10.607 10.181 -0.8243 -0.6694 -0.0358 13345TIP3 H296610 7.304 10.654 10.316 -1.9778 -0.8855 0.4785 13346TIP3 OH296611 6.832 9.992 9.706 -0.0288 -0.5309 0.1699 13346TIP3 H196612 6.758 10.049 9.690 0.7288 0.0408 -1.4840 13346TIP3 H296613 6.808 9.909 9.663 -1.0600 -1.4858 2.4294 13347TIP3 OH296614 1.947 11.500 1.374 0.7160 0.0328 0.0748 13347TIP3 H196615 1.985 11.556 1.441 -0.2787 2.2925 -1.1405 13347TIP3 H296616 1.882 11.447 1.420 1.9765 -0.4892 1.3246 13348TIP3 OH296617 11.128 2.920 11.070 0.0179 -0.0430 -0.6445 13348TIP3 H196618 11.202 2.980 11.078 -0.1027 0.1248 -0.7698 13348TIP3 H296619 11.157 2.840 11.114 -0.1758 0.4357 0.3975 13349TIP3 OH296620 3.363 6.756 11.447 -0.0904 -0.1645 -0.3037 13349TIP3 H196621 3.384 6.720 11.361 1.3027 -1.6530 0.6045 13349TIP3 H296622 3.447 6.772 11.488 -0.5305 -3.4437 2.3131 13350TIP3 OH296623 8.221 7.132 9.285 0.0586 -0.2413 -0.4054 13350TIP3 H196624 8.174 7.149 9.204 1.0070 0.2377 -0.8726 13350TIP3 H296625 8.303 7.091 9.258 -0.5434 -2.1204 0.4664 13351TIP3 OH296626 8.720 10.316 11.670 0.6498 0.3989 -0.0352 13351TIP3 H196627 8.719 10.262 11.749 0.2806 0.2257 -0.1546 13351TIP3 H296628 8.633 10.353 11.665 0.3430 -0.3880 -0.8910 13352TIP3 OH296629 3.536 4.373 0.358 0.3524 -0.2505 0.2616 13352TIP3 H196630 3.573 4.407 0.276 0.9332 -0.1736 0.5565 13352TIP3 H296631 3.466 4.435 0.379 1.8121 1.1954 1.1376 13353TIP3 OH296632 2.678 6.234 12.096 0.4341 0.7306 -0.0505 13353TIP3 H196633 2.655 6.256 12.006 -2.8665 -0.8956 0.2534 13353TIP3 H296634 2.602 6.259 12.148 0.2516 -2.5580 1.5661 13354TIP3 OH296635 9.040 5.047 9.393 0.0880 -0.3074 0.4770 13354TIP3 H196636 8.975 5.117 9.382 -0.5328 -0.4738 2.6920 13354TIP3 H296637 8.990 4.966 9.383 0.3367 -0.4381 0.2930 13355TIP3 OH296638 5.517 0.205 11.542 -0.2868 0.3267 0.3212 13355TIP3 H196639 5.548 0.172 11.458 -0.0824 2.0607 -0.3336 13355TIP3 H296640 5.534 0.135 11.604 -1.6484 -1.5300 -1.2837 13356TIP3 OH296641 9.608 5.939 11.074 -0.1408 -0.0755 0.1599 13356TIP3 H196642 9.691 5.905 11.042 0.3800 -0.3137 1.6934 13356TIP3 H296643 9.604 6.029 11.040 0.0571 -0.5279 -1.0937 13357TIP3 OH296644 10.925 3.989 11.107 -0.0518 0.3361 -0.0069 13357TIP3 H196645 10.841 3.944 11.112 -1.7029 3.2535 0.4421 13357TIP3 H296646 10.905 4.073 11.067 2.7078 1.0953 0.0131 13358TIP3 OH296647 3.771 8.946 0.083 0.2101 0.1373 0.0711 13358TIP3 H196648 3.793 9.038 0.071 -1.8217 1.1565 2.9453 13358TIP3 H296649 3.774 8.933 0.178 -0.3000 -2.5721 -0.1964 13359TIP3 OH296650 9.946 2.300 10.614 0.2155 -0.0012 -0.0520 13359TIP3 H196651 9.981 2.231 10.558 1.2795 1.1725 -0.8603 13359TIP3 H296652 10.004 2.374 10.601 -0.8490 1.0363 0.8824 13360TIP3 OH296653 0.798 9.675 11.984 -0.1016 0.0480 0.1242 13360TIP3 H196654 0.709 9.648 11.961 0.6841 -2.2321 -0.5896 13360TIP3 H296655 0.831 9.719 11.906 -0.0179 -0.7709 -0.3161 13361TIP3 OH296656 9.204 1.643 2.237 -0.4554 -0.3032 -0.2595 13361TIP3 H196657 9.191 1.548 2.229 0.1163 -0.5974 1.7603 13361TIP3 H296658 9.117 1.678 2.253 -0.4934 -0.6692 0.3682 13362TIP3 OH296659 7.636 5.440 0.851 -0.2669 0.2817 -0.2661 13362TIP3 H196660 7.624 5.348 0.829 -0.9914 0.6894 -1.6680 13362TIP3 H296661 7.730 5.451 0.860 -0.2380 -0.8318 1.0499 13363TIP3 OH296662 1.241 5.504 4.120 -0.3066 -0.6494 -0.0755 13363TIP3 H196663 1.291 5.526 4.198 -2.0406 0.8549 0.6797 13363TIP3 H296664 1.305 5.464 4.061 1.2206 -1.0598 1.7658 13364TIP3 OH296665 0.769 3.360 3.725 0.3886 -0.1666 0.1996 13364TIP3 H196666 0.760 3.270 3.696 0.1328 0.7442 -2.9999 13364TIP3 H296667 0.708 3.409 3.669 0.9885 2.0617 1.3841 13365TIP3 OH296668 7.773 11.424 9.081 0.5680 -0.0921 -0.0546 13365TIP3 H196669 7.861 11.435 9.044 -0.6352 0.0630 -3.2401 13365TIP3 H296670 7.749 11.511 9.112 1.6303 -0.2136 1.1691 13366TIP3 OH296671 4.827 6.239 9.236 -0.1859 0.4215 0.0588 13366TIP3 H196672 4.822 6.238 9.141 -0.2695 1.3896 0.0475 13366TIP3 H296673 4.738 6.259 9.265 -0.4656 -1.1542 0.3934 13367TIP3 OH296674 3.528 2.043 0.170 -0.1866 0.2256 -0.2480 13367TIP3 H196675 3.517 1.953 0.199 -1.5585 0.6729 0.7453 13367TIP3 H296676 3.582 2.084 0.238 -1.1333 0.5961 0.3035 13368TIP3 OH296677 9.005 1.681 11.599 0.6212 -0.0101 -0.1072 13368TIP3 H196678 9.100 1.669 11.605 0.8869 1.4147 -1.0167 13368TIP3 H296679 8.984 1.664 11.507 -0.0082 -0.2632 0.0780 13369TIP3 OH296680 6.710 7.901 10.549 0.3858 0.5965 0.1863 13369TIP3 H196681 6.729 7.955 10.472 1.7976 0.6367 0.5303 13369TIP3 H296682 6.778 7.925 10.612 -0.4768 0.2323 1.2856 13370TIP3 OH296683 5.598 1.677 3.613 0.5372 0.0528 -0.2239 13370TIP3 H196684 5.577 1.619 3.686 1.0945 -1.1129 -0.9694 13370TIP3 H296685 5.641 1.752 3.655 0.2295 -0.2719 0.7080 13371TIP3 OH296686 8.849 4.632 11.594 -0.1631 0.2500 0.0479 13371TIP3 H196687 8.762 4.672 11.589 0.0926 0.7252 -0.7570 13371TIP3 H296688 8.864 4.596 11.506 0.8924 1.1104 -0.1443 13372TIP3 OH296689 3.942 6.703 1.124 -0.1169 0.0534 0.2370 13372TIP3 H196690 3.978 6.690 1.036 1.4992 0.3337 0.8363 13372TIP3 H296691 3.939 6.798 1.135 -1.5439 0.0652 0.0344 13373TIP3 OH296692 7.217 7.505 12.214 -0.5314 -0.0908 -0.2603 13373TIP3 H196693 7.149 7.483 12.151 0.4850 -1.5808 -0.8717 13373TIP3 H296694 7.272 7.427 12.220 2.1320 1.5896 -1.0409 13374TIP3 OH296695 9.686 3.706 1.374 0.4672 0.2024 -0.0099 13374TIP3 H196696 9.724 3.763 1.441 -1.0231 0.8767 0.2940 13374TIP3 H296697 9.626 3.649 1.421 -2.0178 1.9013 -0.8871 13375TIP3 OH296698 5.060 3.262 10.375 0.2515 0.0967 -0.0132 13375TIP3 H196699 4.994 3.304 10.429 -0.7513 -1.6841 0.2164 13375TIP3 H296700 5.088 3.330 10.313 -0.9857 1.1959 0.5935 13376TIP3 OH296701 5.560 3.395 4.353 -0.0729 -0.3430 0.0448 13376TIP3 H196702 5.482 3.444 4.379 0.1683 0.5310 -0.8351 13376TIP3 H296703 5.578 3.337 4.428 -1.1764 -0.0971 0.5202 13377TIP3 OH296704 2.982 11.586 12.301 -0.2911 0.1355 -0.0073 13377TIP3 H196705 2.976 11.499 12.340 2.0571 -1.0686 -2.0447 13377TIP3 H296706 2.926 11.580 12.223 0.9378 -0.0423 -0.8950 13378TIP3 OH296707 0.170 2.816 1.658 0.3459 -0.1634 -0.7044 13378TIP3 H196708 0.178 2.733 1.612 0.3222 -0.7025 0.2358 13378TIP3 H296709 0.255 2.828 1.700 0.0027 -0.2427 0.0222 13379TIP3 OH296710 10.032 8.127 12.639 0.5153 0.2224 0.4385 13379TIP3 H196711 9.992 8.212 12.618 0.6906 -0.0114 -0.9086 13379TIP3 H296712 9.994 8.067 12.575 2.9697 -0.0266 -0.8970 13380TIP3 OH296713 0.422 10.108 1.080 -0.5291 -0.3342 -0.3693 13380TIP3 H196714 0.448 10.179 1.020 -0.0606 -0.4164 -0.2641 13380TIP3 H296715 0.350 10.065 1.035 -0.1926 -0.3836 -0.8729 13381TIP3 OH296716 7.875 4.620 8.985 -0.2318 0.1853 0.6063 13381TIP3 H196717 7.841 4.709 8.989 1.3110 1.0406 -2.4804 13381TIP3 H296718 7.799 4.567 8.959 -1.0344 0.5984 1.9512 13382TIP3 OH296719 10.423 10.732 9.302 -0.0940 -0.5978 0.1085 13382TIP3 H196720 10.412 10.819 9.265 -0.1516 -1.2242 -1.4095 13382TIP3 H296721 10.348 10.720 9.360 -0.2641 0.2191 0.0575 13383TIP3 OH296722 11.575 8.813 9.005 0.4708 0.3532 0.2619 13383TIP3 H196723 11.499 8.851 9.050 -0.0959 -0.3116 -0.1069 13383TIP3 H296724 11.543 8.794 8.917 0.8043 -0.7802 0.3743 13384TIP3 OH296725 7.466 1.567 9.352 0.0371 -0.4731 -0.5896 13384TIP3 H196726 7.492 1.580 9.443 -0.0134 0.2907 -0.6765 13384TIP3 H296727 7.529 1.503 9.318 0.5742 -0.1319 -0.2523 13385TIP3 OH296728 7.054 8.628 11.357 0.1261 0.9274 0.2465 13385TIP3 H196729 7.081 8.594 11.272 2.0103 1.9262 0.3782 13385TIP3 H296730 7.066 8.554 11.417 -0.0870 0.5544 -0.1656 13386TIP3 OH296731 10.462 8.684 1.964 -0.1699 -0.0769 0.9222 13386TIP3 H196732 10.536 8.655 2.019 0.1953 -1.0586 -0.0502 13386TIP3 H296733 10.423 8.603 1.933 0.5536 0.4344 -1.4790 13387TIP3 OH296734 2.121 6.035 12.894 -0.4016 -0.6041 -0.5231 13387TIP3 H196735 2.092 6.125 12.907 -0.3249 -0.7414 0.8208 13387TIP3 H296736 2.130 6.000 12.983 0.2767 -1.7134 -1.0011 13388TIP3 OH296737 8.910 7.677 3.474 0.5086 -0.3901 0.1336 13388TIP3 H196738 8.883 7.707 3.560 -3.1992 -1.5333 -0.4536 13388TIP3 H296739 8.986 7.621 3.491 0.5012 0.2042 2.4860 13389TIP3 OH296740 4.023 4.037 4.539 0.7381 0.3952 0.5238 13389TIP3 H196741 4.021 4.132 4.537 -0.9695 0.4296 1.8938 13389TIP3 H296742 3.983 4.010 4.456 -2.0377 0.9476 1.5833 13390TIP3 OH296743 10.127 3.454 11.430 0.2447 0.3267 -0.0296 13390TIP3 H196744 10.050 3.440 11.485 0.1470 -1.2672 -0.5368 13390TIP3 H296745 10.115 3.395 11.356 3.2278 -2.1229 1.2150 13391TIP3 OH296746 0.997 7.341 3.431 -0.0817 -0.1946 -0.3948 13391TIP3 H196747 0.991 7.248 3.449 -0.0594 -0.3206 -1.0159 13391TIP3 H296748 1.048 7.377 3.504 -0.5989 -0.5648 0.1592 13392TIP3 OH296749 3.840 6.523 4.729 0.4908 -0.3125 -0.0842 13392TIP3 H196750 3.806 6.437 4.754 -0.5492 0.2571 0.5476 13392TIP3 H296751 3.845 6.572 4.811 0.6517 0.3669 -0.4890 13393TIP3 OH296752 10.881 4.852 3.625 -0.1765 -0.2392 0.1964 13393TIP3 H196753 10.966 4.845 3.670 -0.6816 1.4055 1.5072 13393TIP3 H296754 10.903 4.884 3.538 0.5499 0.3894 0.5931 13394TIP3 OH296755 4.203 5.308 12.057 0.0727 -0.5928 0.8047 13394TIP3 H196756 4.297 5.320 12.045 -0.0638 -0.4096 -0.1844 13394TIP3 H296757 4.174 5.388 12.101 0.0354 0.4252 -0.9525 13395TIP3 OH296758 10.544 8.565 1.435 0.3052 0.0719 -0.2442 13395TIP3 H196759 10.501 8.520 1.362 -0.6657 0.0789 0.3115 13395TIP3 H296760 10.484 8.636 1.458 1.8824 1.7959 -1.1977 13396TIP3 OH296761 4.261 4.719 3.486 -0.7467 -0.3890 -0.2580 13396TIP3 H196762 4.223 4.788 3.431 -0.5343 -0.0792 -0.0219 13396TIP3 H296763 4.186 4.668 3.515 -0.7202 -1.7738 -2.4165 13397TIP3 OH296764 4.344 8.753 9.323 0.4660 0.3195 0.0391 13397TIP3 H196765 4.355 8.690 9.393 -1.2916 0.8502 0.8666 13397TIP3 H296766 4.284 8.711 9.261 -0.2580 0.9106 0.3112 13398TIP3 OH296767 8.086 6.292 11.167 -0.4666 0.1359 0.4005 13398TIP3 H196768 8.079 6.285 11.263 1.5958 0.5830 0.6327 13398TIP3 H296769 8.124 6.208 11.140 0.7155 0.7145 0.2192 13399TIP3 OH296770 10.592 0.894 4.054 0.2329 0.2181 0.4358 13399TIP3 H196771 10.558 0.919 4.140 -0.3968 -1.1703 0.6194 13399TIP3 H296772 10.626 0.805 4.067 1.0697 0.3850 -0.5123 13400TIP3 OH296773 0.569 3.169 9.705 -0.0580 0.0319 0.1689 13400TIP3 H196774 0.534 3.204 9.623 0.5601 0.8757 0.2580 13400TIP3 H296775 0.507 3.099 9.729 0.2116 -0.8397 -1.4702 13401TIP3 OH296776 2.016 8.667 11.212 0.3158 -0.0948 0.2439 13401TIP3 H196777 2.065 8.700 11.288 1.4661 1.2962 -1.0406 13401TIP3 H296778 2.083 8.639 11.151 -0.5999 -1.0387 -0.3665 13402TIP3 OH296779 2.890 5.680 9.782 0.5562 -0.2233 -0.1095 13402TIP3 H196780 2.958 5.681 9.715 1.4568 -0.1642 0.7742 13402TIP3 H296781 2.927 5.628 9.853 -0.3037 -0.1401 0.4164 13403TIP3 OH296782 1.732 1.217 8.457 -0.0844 0.4643 0.1137 13403TIP3 H196783 1.738 1.311 8.471 1.3707 0.7158 -1.8060 13403TIP3 H296784 1.812 1.182 8.497 1.3218 0.5639 -2.4155 13404TIP3 OH296785 9.800 1.286 11.544 0.4835 -0.4547 0.1294 13404TIP3 H196786 9.772 1.301 11.454 0.2295 1.7545 0.5175 13404TIP3 H296787 9.893 1.265 11.538 0.1687 -1.7075 -0.7101 13405TIP3 OH296788 0.065 7.303 1.586 0.0517 -0.3370 0.3444 13405TIP3 H196789 0.119 7.310 1.507 1.9493 -2.3119 1.3839 13405TIP3 H296790 0.038 7.212 1.589 -2.1100 0.2502 0.7227 13406TIP3 OH296791 6.386 3.294 12.321 0.5878 -0.1019 -0.2011 13406TIP3 H196792 6.456 3.355 12.345 1.4184 -1.2056 0.2731 13406TIP3 H296793 6.306 3.343 12.335 1.1570 0.2844 2.0471 13407TIP3 OH296794 8.823 9.428 10.239 -0.1064 0.4250 0.3549 13407TIP3 H196795 8.865 9.468 10.162 -1.0091 1.7053 0.4994 13407TIP3 H296796 8.729 9.440 10.224 -0.3088 0.3132 1.4630 13408TIP3 OH296797 3.588 8.137 2.616 0.4103 0.4830 0.1476 13408TIP3 H196798 3.669 8.151 2.664 -0.1773 -0.3388 1.4069 13408TIP3 H296799 3.519 8.141 2.682 -0.4351 -0.5142 -0.6417 13409TIP3 OH296800 6.375 5.807 9.234 0.2725 -0.1541 0.2194 13409TIP3 H196801 6.395 5.870 9.164 -0.2414 1.1255 1.1777 13409TIP3 H296802 6.451 5.811 9.292 -0.0239 0.0565 0.5996 13410TIP3 OH296803 2.146 10.051 0.921 -0.9014 -0.2385 0.2537 13410TIP3 H196804 2.192 9.975 0.958 -0.9573 -0.5172 -0.2476 13410TIP3 H296805 2.198 10.075 0.845 -2.1888 -1.2616 -1.0044 13411TIP3 OH296806 5.786 7.462 10.365 -0.1320 0.6506 -0.1789 13411TIP3 H196807 5.761 7.541 10.317 -0.5905 0.0944 -0.8774 13411TIP3 H296808 5.765 7.390 10.305 1.4384 0.0554 -0.0639 13412TIP3 OH296809 8.613 1.467 9.555 0.1972 -0.3391 0.0487 13412TIP3 H196810 8.612 1.553 9.598 -0.2218 0.3515 -1.2947 13412TIP3 H296811 8.631 1.405 9.626 2.7655 1.0296 0.7201 13413TIP3 OH296812 7.965 7.890 9.105 0.6643 0.0351 -0.1893 13413TIP3 H196813 7.998 7.811 9.063 2.5362 1.1517 -0.9298 13413TIP3 H296814 7.913 7.934 9.038 0.0540 -0.3005 0.0580 13414TIP3 OH296815 4.196 7.925 0.455 -0.2073 -0.7077 -0.1915 13414TIP3 H196816 4.226 7.964 0.374 -0.4737 -0.8998 -0.3846 13414TIP3 H296817 4.249 7.966 0.523 -1.3895 0.9998 -0.2542 13415TIP3 OH296818 0.889 4.494 4.836 -0.5938 -0.3523 0.1644 13415TIP3 H196819 0.882 4.589 4.845 -1.5816 -0.2015 -1.5732 13415TIP3 H296820 0.954 4.468 4.900 0.8981 1.7066 -0.4132 13416TIP3 OH296821 1.594 6.903 1.444 -0.5525 0.5807 -0.0872 13416TIP3 H196822 1.638 6.912 1.359 1.5432 1.1814 0.9880 13416TIP3 H296823 1.504 6.931 1.427 -0.3181 0.2453 -2.2034 13417TIP3 OH296824 3.186 4.336 4.048 -0.0535 0.4597 -0.4827 13417TIP3 H196825 3.247 4.263 4.044 -1.6960 -1.0111 -0.2294 13417TIP3 H296826 3.241 4.414 4.048 1.9126 -0.7967 1.8034 13418TIP3 OH296827 4.344 11.506 13.355 0.5142 -0.2330 -0.3839 13418TIP3 H196828 4.367 11.413 13.359 2.9665 0.2013 -1.9529 13418TIP3 H296829 4.380 11.543 13.435 -0.4394 -0.6015 0.2295 13419TIP3 OH296830 5.345 4.449 1.057 -0.5317 0.7761 0.4943 13419TIP3 H196831 5.406 4.418 0.990 -0.9456 0.8820 0.0562 13419TIP3 H296832 5.397 4.507 1.113 0.5281 -1.4982 1.9831 13420TIP3 OH296833 1.280 3.818 10.427 -0.4468 0.0363 0.0995 13420TIP3 H196834 1.352 3.801 10.488 0.5440 1.3797 -0.6335 13420TIP3 H296835 1.251 3.907 10.448 -0.9218 0.0469 -0.5543 13421TIP3 OH296836 0.705 0.928 0.865 -0.2749 -0.2535 0.1070 13421TIP3 H196837 0.618 0.906 0.897 -0.3089 1.0668 1.0042 13421TIP3 H296838 0.712 1.023 0.877 0.4858 0.0136 -1.9666 13422TIP3 OH296839 2.865 7.161 4.542 -0.2152 -0.2527 0.1616 13422TIP3 H196840 2.916 7.089 4.580 -0.3566 -0.8266 -0.6978 13422TIP3 H296841 2.908 7.240 4.574 0.8390 -0.7242 -0.0277 13423TIP3 OH296842 10.937 4.506 10.238 0.6572 -0.1321 -0.3419 13423TIP3 H196843 11.000 4.494 10.309 0.5009 0.9250 -0.0008 13423TIP3 H296844 10.925 4.419 10.200 1.8999 -0.4430 -0.0504 13424TIP3 OH296845 5.164 6.179 10.492 0.4374 -1.0223 -0.4166 13424TIP3 H196846 5.084 6.168 10.441 -0.6596 0.9369 0.7704 13424TIP3 H296847 5.225 6.221 10.431 -0.7580 0.9996 -0.3217 13425TIP3 OH296848 9.960 1.175 9.261 -0.3741 -0.0135 0.2833 13425TIP3 H196849 9.908 1.142 9.188 0.6485 -1.0668 0.0004 13425TIP3 H296850 10.010 1.248 9.225 0.2332 -0.6207 -0.1261 13426TIP3 OH296851 10.154 1.885 2.814 -0.6179 -0.4131 -0.1781 13426TIP3 H196852 10.069 1.853 2.844 0.5191 -4.0967 -0.4062 13426TIP3 H296853 10.189 1.813 2.761 2.1646 1.4408 -1.0478 13427TIP3 OH296854 0.720 0.141 8.294 -0.1587 -0.5187 -0.3057 13427TIP3 H196855 0.640 0.088 8.284 0.0629 -1.2384 1.4538 13427TIP3 H296856 0.790 0.082 8.268 0.0253 -0.8623 0.9279 13428TIP3 OH296857 11.416 6.899 9.369 -0.9933 0.2030 -0.0783 13428TIP3 H196858 11.324 6.918 9.388 -1.1050 0.7072 -1.0385 13428TIP3 H296859 11.428 6.930 9.279 -0.4374 -1.7346 -0.7251 13429TIP3 OH296860 10.724 2.088 3.426 -0.1935 -0.0689 -0.0795 13429TIP3 H196861 10.710 2.119 3.337 0.2184 0.6751 0.1091 13429TIP3 H296862 10.636 2.081 3.464 -0.2585 1.9308 0.2223 13430TIP3 OH296863 6.653 10.354 1.583 -0.3984 -0.0388 -0.3320 13430TIP3 H196864 6.732 10.367 1.530 0.4744 -1.7822 0.4605 13430TIP3 H296865 6.612 10.276 1.546 -0.3621 -0.6319 0.8311 13431TIP3 OH296866 2.051 10.787 11.320 -0.1961 -0.9885 -0.0128 13431TIP3 H196867 2.047 10.736 11.239 1.6068 1.0284 -1.5244 13431TIP3 H296868 2.131 10.840 11.310 -0.7301 0.4166 2.4278 13432TIP3 OH296869 6.683 7.426 3.437 0.7953 0.2100 0.0891 13432TIP3 H196870 6.763 7.397 3.481 0.8093 -0.2423 -0.2214 13432TIP3 H296871 6.691 7.521 3.433 -0.5708 0.6460 3.6876 13433TIP3 OH296872 10.061 2.672 4.334 0.0133 -0.4393 -0.1362 13433TIP3 H196873 10.005 2.719 4.271 -0.9404 -0.9329 0.3305 13433TIP3 H296874 10.001 2.642 4.402 1.2418 1.6333 2.0229 13434TIP3 OH296875 5.115 0.714 9.242 0.6294 0.3021 -0.1080 13434TIP3 H196876 5.098 0.728 9.149 -0.0833 2.6585 0.3187 13434TIP3 H296877 5.196 0.662 9.244 -0.0179 -0.8802 -2.0222 13435TIP3 OH296878 6.171 5.076 1.066 0.6180 0.2797 -0.2955 13435TIP3 H196879 6.229 5.024 1.010 1.3939 -0.0736 0.7917 13435TIP3 H296880 6.230 5.135 1.113 0.1980 -0.5487 1.3305 13436TIP3 OH296881 10.362 7.491 11.448 -0.1369 0.4793 0.2236 13436TIP3 H196882 10.455 7.475 11.430 -0.5030 -1.1919 -0.3354 13436TIP3 H296883 10.353 7.478 11.543 0.0732 -0.0367 0.1735 13437TIP3 OH296884 6.091 6.279 9.935 0.0172 0.0559 -0.5652 13437TIP3 H196885 6.024 6.348 9.935 -1.1385 -1.0201 -0.7937 13437TIP3 H296886 6.148 6.302 9.862 0.4420 1.4755 0.1704 13438TIP3 OH296887 10.021 8.807 13.103 0.5061 -0.0424 -0.3042 13438TIP3 H196888 9.932 8.785 13.076 0.9862 -1.5859 -0.7498 13438TIP3 H296889 10.043 8.885 13.052 0.0989 -0.7923 -1.6790 13439TIP3 OH296890 7.249 1.241 2.315 -0.6675 -0.0755 -0.4958 13439TIP3 H196891 7.239 1.311 2.251 -0.0717 0.6949 0.2381 13439TIP3 H296892 7.328 1.194 2.287 -1.1580 -0.5738 -1.0803 13440TIP3 OH296893 3.901 2.320 0.141 -0.3590 -0.4529 0.5058 13440TIP3 H196894 3.953 2.400 0.149 -1.0573 0.2339 -1.3883 13440TIP3 H296895 3.966 2.251 0.130 0.2200 0.0089 0.9271 13441TIP3 OH296896 5.842 8.872 0.756 -0.3795 0.2827 -0.4247 13441TIP3 H196897 5.866 8.936 0.689 -0.5154 -0.4092 -1.1516 13441TIP3 H296898 5.746 8.873 0.756 -0.3899 -0.2033 -0.7335 13442TIP3 OH296899 8.373 1.803 10.198 0.2176 0.1399 -0.1364 13442TIP3 H196900 8.454 1.813 10.248 1.0327 -0.9678 -1.1600 13442TIP3 H296901 8.316 1.752 10.255 0.2472 0.8900 0.5761 13443TIP3 OH296902 5.182 4.227 11.265 0.3974 0.1301 0.0049 13443TIP3 H196903 5.231 4.216 11.183 -0.4570 0.3018 -0.5407 13443TIP3 H296904 5.151 4.140 11.287 0.7193 0.0657 0.2084 13444TIP3 OH296905 8.473 11.511 9.873 0.2058 -0.5752 -0.2620 13444TIP3 H196906 8.548 11.509 9.932 1.2438 0.9954 -1.4210 13444TIP3 H296907 8.414 11.575 9.911 0.0955 -0.7821 -0.0806 13445TIP3 OH296908 0.246 1.396 1.705 0.9750 -0.2970 0.0181 13445TIP3 H196909 0.330 1.438 1.722 0.5246 0.3559 0.6939 13445TIP3 H296910 0.207 1.385 1.792 0.3261 -0.5051 -0.2949 13446TIP3 OH296911 7.060 2.042 11.913 -0.0870 -0.3965 0.0905 13446TIP3 H196912 7.050 1.963 11.965 -0.1192 -0.0774 0.5690 13446TIP3 H296913 7.076 2.111 11.976 2.5065 -0.4040 -0.4409 13447TIP3 OH296914 4.578 4.161 9.442 0.1687 0.4157 0.5634 13447TIP3 H196915 4.647 4.226 9.429 -1.7272 2.7071 1.1938 13447TIP3 H296916 4.543 4.145 9.354 0.0733 0.9416 0.5034 13448TIP3 OH296917 6.644 3.528 12.097 0.4504 0.2114 0.2069 13448TIP3 H196918 6.618 3.609 12.054 -0.0033 -0.1355 -0.1885 13448TIP3 H296919 6.640 3.547 12.191 -0.3754 0.4295 0.1337 13449TIP3 OH296920 8.119 9.507 1.972 0.2572 -0.1363 -0.1294 13449TIP3 H196921 8.092 9.455 1.897 1.9919 -1.7140 0.2538 13449TIP3 H296922 8.040 9.554 1.999 -0.8771 -1.0524 -1.7220 13450TIP3 OH296923 7.689 3.460 10.557 0.2623 0.5614 1.0233 13450TIP3 H196924 7.773 3.423 10.581 1.5260 1.4468 -1.5926 13450TIP3 H296925 7.697 3.554 10.577 0.7641 1.0290 -1.0851 13451TIP3 OH296926 11.520 10.933 1.760 0.0444 0.3439 0.5658 13451TIP3 H196927 11.536 10.926 1.854 0.3079 0.0549 0.5015 13451TIP3 H296928 11.426 10.948 1.752 -0.3623 -1.7687 0.7889 13452TIP3 OH296929 6.580 2.098 1.420 -0.4074 -0.3516 -0.4872 13452TIP3 H196930 6.517 2.102 1.492 -1.3287 0.5875 -1.3091 13452TIP3 H296931 6.536 2.046 1.353 -0.3314 0.3251 -1.0747 13453TIP3 OH296932 4.103 6.186 12.407 1.3410 0.4191 -0.2177 13453TIP3 H196933 4.051 6.188 12.488 0.0275 -0.1093 -1.0157 13453TIP3 H296934 4.055 6.243 12.347 3.4030 2.4968 -0.0435 13454TIP3 OH296935 11.030 8.722 12.047 -0.2263 -0.1262 0.1144 13454TIP3 H196936 11.011 8.814 12.033 -1.2587 -0.1346 1.2751 13454TIP3 H296937 11.059 8.689 11.962 -0.2663 1.1621 -0.4069 13455TIP3 OH296938 3.185 4.997 8.893 0.2427 -0.0779 -0.0035 13455TIP3 H196939 3.237 4.936 8.946 -1.8605 -0.9923 1.1341 13455TIP3 H296940 3.201 4.971 8.803 0.9617 -0.9783 0.3713 13456TIP3 OH296941 9.601 3.286 9.785 -0.7130 0.5106 -0.4357 13456TIP3 H196942 9.597 3.263 9.693 -1.3956 -0.5450 -0.1585 13456TIP3 H296943 9.629 3.378 9.786 0.2782 0.2449 -1.6394 13457TIP3 OH296944 0.104 3.922 10.231 -0.3137 0.2184 0.2664 13457TIP3 H196945 0.142 3.834 10.232 1.1192 0.8057 -0.6737 13457TIP3 H296946 0.133 3.962 10.313 -1.8863 -0.5141 1.2372 13458TIP3 OH296947 5.861 7.652 12.213 -0.2979 0.8271 -0.2033 13458TIP3 H196948 5.803 7.722 12.181 -1.8048 0.3870 1.4444 13458TIP3 H296949 5.896 7.685 12.296 1.3739 0.8105 -0.8523 13459TIP3 OH296950 10.553 2.005 0.446 -0.6593 0.4085 0.1890 13459TIP3 H196951 10.473 1.965 0.411 -1.0037 0.9939 0.3010 13459TIP3 H296952 10.587 1.939 0.507 -1.8596 0.7398 1.2641 13460TIP3 OH296953 9.814 2.781 1.312 0.0361 0.2460 -1.0729 13460TIP3 H196954 9.825 2.752 1.221 -0.2565 0.2844 -1.1221 13460TIP3 H296955 9.769 2.708 1.355 4.9791 -2.3535 0.4796 13461TIP3 OH296956 1.984 9.014 10.572 -0.0465 -0.4747 -0.2603 13461TIP3 H196957 1.911 9.028 10.511 0.1073 -0.2780 -0.4022 13461TIP3 H296958 2.059 9.055 10.529 1.3886 -4.8301 -2.4955 13462TIP3 OH296959 1.110 4.064 9.244 -0.1920 0.2020 -0.1351 13462TIP3 H196960 1.105 4.135 9.308 1.5040 0.3034 -0.0798 13462TIP3 H296961 1.027 4.017 9.254 -0.5085 0.9919 1.2094 13463TIP3 OH296962 1.156 6.623 11.011 0.3636 -0.1814 -0.5894 13463TIP3 H196963 1.221 6.622 11.081 -0.4139 -1.0706 0.1443 13463TIP3 H296964 1.207 6.626 10.930 1.2989 -0.5444 -0.0172 13464TIP3 OH296965 8.258 6.966 8.283 0.1836 -0.2152 -0.2723 13464TIP3 H196966 8.247 7.060 8.265 -0.4338 0.1707 1.9235 13464TIP3 H296967 8.212 6.923 8.211 0.1195 1.1573 -1.1013 13465TIP3 OH296968 2.067 11.445 12.581 -0.5874 0.7120 -0.7596 13465TIP3 H196969 1.974 11.424 12.588 -1.0588 2.9089 0.9922 13465TIP3 H296970 2.070 11.521 12.522 -0.0013 1.0142 -0.3537 13466TIP3 OH296971 7.090 0.007 9.246 0.0945 0.1010 -0.1133 13466TIP3 H196972 7.057 0.005 9.336 0.7294 -0.6459 0.1175 13466TIP3 H296973 7.169 0.061 9.251 -0.5357 1.0702 -0.4674 13467TIP3 OH296974 7.120 0.848 2.970 1.0388 -0.2800 0.3166 13467TIP3 H196975 7.056 0.844 2.898 2.2281 2.5997 -1.0261 13467TIP3 H296976 7.088 0.783 3.033 -0.8416 -1.9411 -2.1449 13468TIP3 OH296977 10.892 8.425 10.966 -0.1303 -0.1569 -0.4305 13468TIP3 H196978 10.921 8.395 11.052 -0.1806 -0.7076 -0.5987 13468TIP3 H296979 10.911 8.518 10.965 1.9902 -0.5550 -0.6689 13469TIP3 OH296980 10.466 7.674 0.572 -0.3566 0.2371 0.0821 13469TIP3 H196981 10.482 7.744 0.635 0.7577 0.8542 -0.8608 13469TIP3 H296982 10.381 7.637 0.598 0.3510 0.0476 2.3317 13470TIP3 OH296983 10.599 6.052 10.364 -0.0536 -0.5746 -0.1843 13470TIP3 H196984 10.628 5.964 10.339 0.2782 -0.3770 -0.5131 13470TIP3 H296985 10.515 6.038 10.408 0.1740 -1.0865 0.0965 13471TIP3 OH296986 6.763 0.200 9.419 0.5491 0.5525 0.2327 13471TIP3 H196987 6.672 0.217 9.444 0.2521 1.6604 -1.3647 13471TIP3 H296988 6.763 0.110 9.388 -0.8461 1.4440 -2.7872 13472TIP3 OH296989 10.298 5.309 0.817 -0.0172 0.3358 0.0954 13472TIP3 H196990 10.280 5.261 0.736 -3.4078 2.4988 -0.6539 13472TIP3 H296991 10.290 5.243 0.886 0.7555 -1.1328 -1.1587 13473TIP3 OH296992 1.122 10.453 9.112 -0.1610 -0.2271 0.1405 13473TIP3 H196993 1.215 10.434 9.100 -0.3301 -1.4812 0.5920 13473TIP3 H296994 1.082 10.367 9.127 -1.4843 0.2291 -0.6040 13474TIP3 OH296995 9.502 4.047 2.814 0.2608 0.3197 -0.3918 13474TIP3 H196996 9.409 4.042 2.791 -0.1234 0.1914 1.0767 13474TIP3 H296997 9.517 4.139 2.835 0.3997 0.2976 -0.3920 13475TIP3 OH296998 10.627 3.379 9.219 -0.2040 0.6768 0.1973 13475TIP3 H196999 10.611 3.433 9.141 -0.9050 2.8569 1.7239 13475TIP3 H297000 10.545 3.333 9.233 -0.6698 1.5832 0.5509 13476TIP3 OH297001 8.459 1.667 11.167 0.5718 -0.5564 0.3465 13476TIP3 H197002 8.454 1.648 11.073 -0.3575 -1.4344 0.5496 13476TIP3 H297003 8.458 1.580 11.208 0.1424 -0.1581 1.1964 13477TIP3 OH297004 2.420 8.364 4.553 -0.3759 -0.2029 -1.0421 13477TIP3 H197005 2.422 8.368 4.649 -1.8277 0.2327 -1.0058 13477TIP3 H297006 2.368 8.286 4.534 -0.7403 0.1400 -1.4593 13478TIP3 OH297007 6.644 3.916 9.251 -0.5539 0.2840 -0.5318 13478TIP3 H197008 6.634 4.007 9.222 1.0505 1.0322 1.0598 13478TIP3 H297009 6.699 3.876 9.185 -1.8049 0.2340 -1.5963 13479TIP3 OH297010 10.920 1.437 10.102 -0.2418 -0.0460 -0.0085 13479TIP3 H197011 10.881 1.379 10.166 -3.3455 0.0255 -1.6391 13479TIP3 H297012 11.005 1.398 10.082 -0.2714 -1.4169 2.2464 13480TIP3 OH297013 7.271 1.155 8.547 0.2957 -0.1078 0.3983 13480TIP3 H197014 7.254 1.097 8.620 -0.7193 0.4913 0.6630 13480TIP3 H297015 7.231 1.239 8.573 1.3543 0.5876 -0.1400 13481TIP3 OH297016 6.838 10.489 0.363 -0.3254 -0.5230 -0.5631 13481TIP3 H197017 6.761 10.436 0.383 -1.7846 1.8653 0.5363 13481TIP3 H297018 6.803 10.573 0.333 1.7950 1.0575 1.0719 13482TIP3 OH297019 0.342 11.343 9.359 -0.0998 1.0092 0.0301 13482TIP3 H197020 0.267 11.367 9.414 -2.6132 -1.1540 -2.1244 13482TIP3 H297021 0.328 11.392 9.278 1.1724 0.9749 -0.2310 13483TIP3 OH297022 9.314 2.374 12.586 -0.3727 -0.2293 -0.5000 13483TIP3 H197023 9.319 2.305 12.520 -0.0851 -2.3210 1.5895 13483TIP3 H297024 9.373 2.346 12.655 0.4942 2.6287 0.0731 13484TIP3 OH297025 10.507 1.678 12.628 -0.0991 -0.3664 0.0211 13484TIP3 H197026 10.465 1.712 12.707 1.9918 0.5508 0.8179 13484TIP3 H297027 10.550 1.754 12.589 0.8058 -1.2422 -0.7405 13485TIP3 OH297028 6.401 7.930 11.432 -0.2086 -0.4241 0.1637 13485TIP3 H197029 6.358 7.905 11.514 -0.4304 -1.1594 -0.1665 13485TIP3 H297030 6.340 7.992 11.392 -2.7340 -3.8902 -1.8751 13486TIP3 OH297031 0.984 4.920 8.274 -0.4838 -0.0817 -0.1918 13486TIP3 H197032 0.902 4.964 8.254 0.4083 0.7807 -2.1662 13486TIP3 H297033 0.962 4.859 8.345 -2.5038 1.0630 0.2266 13487TIP3 OH297034 3.027 11.002 2.703 0.4300 -0.3440 -0.3410 13487TIP3 H197035 3.016 11.079 2.646 -0.1180 -0.3602 -0.2625 13487TIP3 H297036 3.030 10.928 2.642 1.9926 -0.1825 -0.4892 13488TIP3 OH297037 2.672 1.746 2.163 0.0510 0.8544 -0.7026 13488TIP3 H197038 2.583 1.771 2.189 0.3411 3.7029 -1.9875 13488TIP3 H297039 2.728 1.778 2.234 0.1297 -0.0125 -0.3715 13489TIP3 OH297040 7.261 4.796 12.143 -0.0000 0.6229 -0.6552 13489TIP3 H197041 7.265 4.707 12.107 0.8771 0.9220 -1.3237 13489TIP3 H297042 7.330 4.798 12.210 -1.2302 0.2557 0.6978 13490TIP3 OH297043 5.805 6.500 0.673 0.0092 0.3770 0.0075 13490TIP3 H197044 5.874 6.559 0.642 -0.1444 0.5216 -0.0632 13490TIP3 H297045 5.743 6.495 0.600 0.4945 -0.6382 -0.3596 13491TIP3 OH297046 3.097 6.174 13.491 0.3930 -0.0240 -0.3335 13491TIP3 H197047 3.072 6.204 13.578 -1.0229 -2.9101 0.3595 13491TIP3 H297048 3.165 6.236 13.463 -1.8152 3.3584 1.1240 13492TIP3 OH297049 2.941 7.976 2.124 -0.3747 -0.9952 0.0412 13492TIP3 H197050 3.001 8.051 2.118 -0.3786 -0.8364 1.5988 13492TIP3 H297051 2.881 7.999 2.195 -2.9416 -0.7205 -2.0956 13493TIP3 OH297052 10.261 6.285 11.970 -0.0771 -0.6832 0.1832 13493TIP3 H197053 10.170 6.285 11.940 -0.6035 0.2795 1.6622 13493TIP3 H297054 10.267 6.210 12.028 -0.0211 -0.5768 0.3168 13494TIP3 OH297055 4.634 7.292 1.365 -0.4016 0.1068 -0.1201 13494TIP3 H197056 4.716 7.292 1.315 0.4720 -0.2717 1.2537 13494TIP3 H297057 4.585 7.367 1.331 -0.2851 -0.6856 -2.1864 13495TIP3 OH297058 1.884 8.826 2.922 -0.2763 -0.1414 0.6363 13495TIP3 H197059 1.821 8.834 2.850 -1.7806 -4.0184 1.2894 13495TIP3 H297060 1.963 8.792 2.881 0.8661 2.8060 0.1394 13496TIP3 OH297061 5.669 0.637 3.629 -0.0586 -0.1195 0.1031 13496TIP3 H197062 5.649 0.622 3.721 -0.0960 0.2370 0.1548 13496TIP3 H297063 5.764 0.625 3.622 -0.4120 -3.5959 -0.4811 13497TIP3 OH297064 9.860 8.673 10.209 0.4920 -0.0094 -0.2630 13497TIP3 H197065 9.946 8.692 10.171 -0.0004 2.4969 -0.2912 13497TIP3 H297066 9.876 8.675 10.303 0.3800 1.0994 -0.2540 13498TIP3 OH297067 9.326 8.481 10.415 -0.1085 0.0302 -0.5307 13498TIP3 H197068 9.301 8.396 10.450 -0.8550 -0.3868 -1.9941 13498TIP3 H297069 9.418 8.471 10.389 -0.5605 -0.7944 -1.9378 13499TIP3 OH297070 4.291 0.522 11.731 -0.1732 -0.8396 -0.2542 13499TIP3 H197071 4.337 0.511 11.649 1.4219 0.5605 0.4069 13499TIP3 H297072 4.311 0.611 11.759 -0.9476 -1.1632 1.4877 13500TIP3 OH297073 8.795 3.904 11.192 0.2365 0.0475 0.5919 13500TIP3 H197074 8.844 3.832 11.232 2.7674 0.1987 -1.9121 13500TIP3 H297075 8.841 3.983 11.222 1.7890 0.1867 -1.8789 13501TIP3 OH297076 9.964 1.951 13.471 -0.2125 -0.1093 0.3953 13501TIP3 H197077 9.922 1.914 13.393 1.5095 1.3490 -1.3164 13501TIP3 H297078 10.013 1.878 13.508 -2.1899 -1.1951 1.0109 13502TIP3 OH297079 10.420 7.906 1.882 -0.5859 0.2878 0.1602 13502TIP3 H197080 10.407 7.816 1.912 -0.4879 0.0870 -0.3954 13502TIP3 H297081 10.417 7.958 1.962 1.2705 -0.3935 0.7321 13503TIP3 OH297082 10.386 6.878 4.716 0.5697 0.3896 -0.1587 13503TIP3 H197083 10.344 6.848 4.797 1.8969 0.4772 0.6011 13503TIP3 H297084 10.348 6.964 4.700 0.7884 0.6747 0.7836 13504TIP3 OH297085 11.127 9.828 9.368 -0.0725 -0.2354 -0.1505 13504TIP3 H197086 11.118 9.923 9.373 -1.2251 -0.2944 -0.7969 13504TIP3 H297087 11.179 9.813 9.289 -1.1818 -0.1809 -0.9143 13505TIP3 OH297088 8.277 6.310 13.174 1.0801 -0.2177 0.0301 13505TIP3 H197089 8.192 6.343 13.146 0.4818 0.1536 2.1150 13505TIP3 H297090 8.272 6.308 13.270 2.0444 -3.7839 0.1659 13506TIP3 OH297091 6.352 1.120 12.559 -0.0059 -0.2231 -0.4983 13506TIP3 H197092 6.381 1.044 12.508 -0.2565 -0.4406 -0.3205 13506TIP3 H297093 6.325 1.083 12.643 -1.4758 -0.1312 -0.9041 13507TIP3 OH297094 0.623 3.537 11.472 0.0615 0.3921 -0.0196 13507TIP3 H197095 0.663 3.460 11.513 -0.8052 -1.4340 -2.3511 13507TIP3 H297096 0.556 3.565 11.535 -1.5157 -2.5522 -0.1730 13508TIP3 OH297097 6.827 5.945 13.340 -0.4510 0.0335 0.2417 13508TIP3 H197098 6.830 6.036 13.369 0.1538 -0.4035 1.6423 13508TIP3 H297099 6.734 5.922 13.342 -0.4283 -0.0325 2.1086 13509TIP3 OH297100 10.657 2.703 9.326 -0.2352 -0.4336 -0.0952 13509TIP3 H197101 10.581 2.758 9.306 -0.3692 -0.0660 1.3274 13509TIP3 H297102 10.725 2.765 9.352 0.4588 -0.7896 -1.0064 13510TIP3 OH297103 11.183 3.960 1.806 -0.8655 -0.2725 -0.1055 13510TIP3 H197104 11.254 3.903 1.776 -2.1739 -1.2407 -1.4739 13510TIP3 H297105 11.186 3.954 1.901 -0.1809 -1.6350 -0.1930 13511TIP3 OH297106 7.837 10.274 8.294 0.3144 0.0811 -0.4492 13511TIP3 H197107 7.772 10.301 8.229 0.3423 -1.9878 -1.4334 13511TIP3 H297108 7.787 10.265 8.375 -0.4945 -0.7096 -1.0099 13512TIP3 OH297109 7.494 9.438 13.491 -0.6414 0.9958 0.0064 13512TIP3 H197110 7.458 9.450 13.579 0.3805 3.7927 0.1317 13512TIP3 H297111 7.585 9.411 13.505 -0.4325 1.5867 -0.1538 13513TIP3 OH297112 0.234 8.289 13.032 0.0800 -0.0871 0.1616 13513TIP3 H197113 0.222 8.353 12.962 -1.5429 -0.6474 -0.1072 13513TIP3 H297114 0.216 8.338 13.113 -0.3720 -0.0084 0.0149 13514TIP3 OH297115 5.364 9.116 2.069 -0.4142 -0.0158 0.0566 13514TIP3 H197116 5.390 9.159 2.150 -0.8756 -1.8188 1.2369 13514TIP3 H297117 5.392 9.025 2.081 -1.1046 -0.4731 -1.5282 13515TIP3 OH297118 5.474 7.607 1.268 0.2287 -0.1987 -0.3366 13515TIP3 H197119 5.465 7.547 1.342 -2.8355 0.1311 -0.3196 13515TIP3 H297120 5.489 7.550 1.193 0.6379 -0.7337 0.1435 13516TIP3 OH297121 2.760 10.050 11.080 -0.7328 0.3038 0.2910 13516TIP3 H197122 2.809 9.984 11.030 -1.5161 -0.0428 -0.0312 13516TIP3 H297123 2.681 10.066 11.028 -1.2751 0.3803 1.1234 13517TIP3 OH297124 3.259 3.784 9.927 -0.3731 0.4099 -0.2205 13517TIP3 H197125 3.191 3.815 9.986 -1.9054 1.4263 -2.4067 13517TIP3 H297126 3.313 3.861 9.910 -0.6920 0.4502 -1.0928 13518TIP3 OH297127 2.910 2.024 4.384 -0.7377 -0.2552 -0.1946 13518TIP3 H197128 2.820 2.033 4.353 -0.3860 0.6743 -0.9672 13518TIP3 H297129 2.964 2.035 4.306 0.1464 1.7539 0.6266 13519TIP3 OH297130 10.189 4.466 12.919 0.0203 0.0728 0.0375 13519TIP3 H197131 10.178 4.544 12.863 1.7685 1.6376 1.7534 13519TIP3 H297132 10.101 4.430 12.926 -0.6605 1.2274 -1.7126 13520TIP3 OH297133 9.767 9.272 9.763 -0.0205 -0.1073 0.2363 13520TIP3 H197134 9.812 9.188 9.770 1.8185 0.9669 2.9771 13520TIP3 H297135 9.822 9.325 9.705 -0.7469 -0.4944 -0.8347 13521TIP3 OH297136 5.069 7.957 10.607 -0.1465 -0.0620 0.0001 13521TIP3 H197137 5.161 7.946 10.587 -0.2881 0.1583 -0.7870 13521TIP3 H297138 5.038 8.023 10.545 -0.5686 0.7396 1.0169 13522TIP3 OH297139 8.454 2.845 10.137 0.9880 0.5409 -0.1526 13522TIP3 H197140 8.403 2.925 10.129 1.5044 1.1532 2.0032 13522TIP3 H297141 8.545 2.874 10.129 1.2469 0.4253 1.8684 13523TIP3 OH297142 10.477 6.550 12.928 0.1543 -0.2085 0.6375 13523TIP3 H197143 10.400 6.494 12.915 0.7942 -1.1212 0.6827 13523TIP3 H297144 10.446 6.617 12.989 -1.4387 1.2141 -1.5708 13524TIP3 OH297145 1.653 8.056 0.312 0.7896 -0.6295 -0.1088 13524TIP3 H197146 1.653 7.960 0.305 2.1112 -0.6301 -0.4198 13524TIP3 H297147 1.739 8.076 0.349 -0.0160 0.3637 1.3039 13525TIP3 OH297148 0.803 5.849 3.271 0.0066 0.1237 0.0959 13525TIP3 H197149 0.744 5.782 3.305 2.0792 -0.1312 3.6207 13525TIP3 H297150 0.744 5.920 3.243 -2.0407 -1.0090 1.2975 13526TIP3 OH297151 4.688 7.375 11.992 -0.4378 0.0029 0.1641 13526TIP3 H197152 4.622 7.307 12.001 -1.4238 0.9516 0.4248 13526TIP3 H297153 4.768 7.337 12.028 -1.4759 -0.3246 2.3036 13527TIP3 OH297154 5.826 5.155 10.222 -0.2759 -0.4104 -0.0371 13527TIP3 H197155 5.827 5.086 10.156 1.1505 1.1349 -1.7224 13527TIP3 H297156 5.881 5.121 10.293 1.6767 -0.4588 -1.5049 13528TIP3 OH297157 10.475 6.647 12.205 0.1610 0.4422 -0.3543 13528TIP3 H197158 10.524 6.726 12.228 0.6281 -0.2616 1.1985 13528TIP3 H297159 10.383 6.676 12.203 0.3724 1.1306 -0.3531 13529TIP3 OH297160 8.605 1.330 11.926 -0.2549 -0.2575 -0.7432 13529TIP3 H197161 8.692 1.302 11.953 -0.5867 0.5107 1.2854 13529TIP3 H297162 8.619 1.411 11.877 0.0515 1.3443 1.8478 13530TIP3 OH297163 5.791 10.935 10.930 0.7060 -0.2825 -0.5616 13530TIP3 H197164 5.726 10.965 10.866 2.0544 -0.5417 -2.1030 13530TIP3 H297165 5.746 10.941 11.015 0.0798 3.8998 -0.9722 13531TIP3 OH297166 10.595 8.236 9.063 -0.3373 0.0434 0.2896 13531TIP3 H197167 10.529 8.173 9.090 -0.0430 0.0814 1.1378 13531TIP3 H297168 10.562 8.272 8.980 -0.3597 -1.4208 -0.3689 13532TIP3 OH297169 4.216 9.763 12.822 0.2742 0.0706 -0.2513 13532TIP3 H197170 4.148 9.823 12.790 1.3758 0.8639 -1.2044 13532TIP3 H297171 4.185 9.676 12.797 -1.8514 0.0790 2.0774 13533TIP3 OH297172 5.683 2.300 2.613 0.1190 -0.0021 0.1421 13533TIP3 H197173 5.772 2.338 2.615 0.0762 0.2374 -1.1575 13533TIP3 H297174 5.695 2.213 2.576 -0.2998 0.4754 -1.1894 13534TIP3 OH297175 10.442 1.380 0.160 -0.2298 -0.3938 0.6796 13534TIP3 H197176 10.372 1.324 0.126 -0.4708 0.8212 -0.9321 13534TIP3 H297177 10.516 1.320 0.173 0.0238 -0.9265 -2.4662 13535TIP3 OH297178 11.171 0.087 1.238 0.4751 -0.1556 0.3837 13535TIP3 H197179 11.257 0.086 1.196 0.1110 -0.1482 -0.3808 13535TIP3 H297180 11.148 0.180 1.243 -0.6041 -0.2174 -1.8195 13536TIP3 OH297181 6.361 10.827 13.267 -0.2779 -0.2654 -0.0349 13536TIP3 H197182 6.385 10.765 13.336 -0.7147 0.5550 0.8812 13536TIP3 H297183 6.270 10.850 13.287 -1.1941 -1.7283 -2.2172 13537TIP3 OH297184 10.081 11.235 10.883 -0.1463 0.6299 0.3456 13537TIP3 H197185 10.046 11.192 10.805 3.0405 -0.1639 -0.8296 13537TIP3 H297186 10.067 11.172 10.953 0.2422 -0.3123 -0.3965 13538TIP3 OH297187 6.014 6.919 12.210 0.2520 0.4303 0.5126 13538TIP3 H197188 6.097 6.928 12.257 -0.3111 0.6698 1.4947 13538TIP3 H297189 5.961 6.992 12.243 -1.6610 -1.7685 2.7005 13539TIP3 OH297190 0.041 5.001 11.581 0.4146 0.0664 -0.1675 13539TIP3 H197191 0.012 4.909 11.578 -0.2798 0.0249 3.1985 13539TIP3 H297192 -0.041 5.051 11.585 0.7577 0.5708 0.9047 13540TIP3 OH297193 0.094 6.406 8.829 -0.6632 -0.1549 -0.4973 13540TIP3 H197194 0.051 6.384 8.747 -0.7740 -1.3408 -0.1385 13540TIP3 H297195 0.031 6.461 8.875 -1.2932 -0.8607 -0.5039 13541TIP3 OH297196 9.325 8.081 13.375 1.3195 0.3056 -0.0401 13541TIP3 H197197 9.340 8.021 13.449 -0.3381 -0.1800 -0.0551 13541TIP3 H297198 9.388 8.054 13.309 1.0607 -1.0091 0.2171 13542TIP3 OH297199 0.475 2.142 11.341 0.4296 -0.2400 -0.2742 13542TIP3 H197200 0.413 2.180 11.279 2.5007 1.1447 -1.6155 13542TIP3 H297201 0.460 2.190 11.423 1.6047 2.1148 -1.3730 13543TIP3 OH297202 5.382 9.948 10.688 0.5565 -0.4558 0.0339 13543TIP3 H197203 5.474 9.962 10.667 0.5897 0.1089 0.5225 13543TIP3 H297204 5.371 9.853 10.688 1.3211 -0.5525 0.7085 13544TIP3 OH297205 10.512 0.239 11.916 0.0626 -0.3710 0.1371 13544TIP3 H197206 10.471 0.165 11.871 -2.4685 0.9814 0.0071 13544TIP3 H297207 10.526 0.304 11.848 -1.3390 0.6819 0.7880 13545TIP3 OH297208 6.580 4.235 9.878 0.4532 0.8692 -0.5864 13545TIP3 H197209 6.536 4.218 9.962 -1.2288 -0.6147 -1.6843 13545TIP3 H297210 6.673 4.234 9.899 0.0707 0.7675 1.3032 13546TIP3 OH297211 4.038 1.118 1.393 -0.6942 0.3334 -0.1321 13546TIP3 H197212 4.014 1.131 1.485 -2.1175 -1.0369 -0.2592 13546TIP3 H297213 4.097 1.043 1.394 0.0002 0.8730 -0.2636 13547TIP3 OH297214 6.615 10.327 12.522 -0.2321 0.5695 -0.0082 13547TIP3 H197215 6.582 10.295 12.439 0.4859 0.0375 -0.0922 13547TIP3 H297216 6.572 10.413 12.533 -0.4024 0.6043 -0.8653 13548TIP3 OH297217 11.503 3.945 0.565 0.1887 -0.0359 -0.1549 13548TIP3 H197218 11.557 3.893 0.504 -0.0905 -3.5352 2.2588 13548TIP3 H297219 11.427 3.972 0.513 0.2146 -2.3902 -1.5680 13549TIP3 OH297220 2.521 10.334 10.073 0.0010 -0.5981 -0.2079 13549TIP3 H197221 2.453 10.341 10.006 1.1979 4.6674 -1.3484 13549TIP3 H297222 2.477 10.355 10.155 -0.3298 -0.6947 -0.3598 13550TIP3 OH297223 5.624 11.190 11.613 0.0496 -0.0142 0.0771 13550TIP3 H197224 5.648 11.282 11.624 1.2947 -0.4515 1.2478 13550TIP3 H297225 5.534 11.185 11.644 0.3967 0.5829 1.2358 13551TIP3 OH297226 5.904 7.371 10.995 -0.1209 -0.6716 -0.1962 13551TIP3 H197227 5.845 7.362 11.070 -1.2483 -0.4570 -1.0376 13551TIP3 H297228 5.956 7.290 10.995 -0.4600 -0.8943 0.5122 13552TIP3 OH297229 7.382 3.559 1.425 0.7312 0.7591 0.1896 13552TIP3 H197230 7.467 3.536 1.388 0.9285 0.6988 0.6720 13552TIP3 H297231 7.354 3.636 1.376 -0.1856 -0.7772 -1.8278 13553TIP3 OH297232 1.526 11.237 0.993 -0.2197 0.0820 -0.4111 13553TIP3 H197233 1.535 11.239 0.898 0.0476 -2.3669 -0.5115 13553TIP3 H297234 1.433 11.256 1.008 -0.0311 1.6631 -1.0338 13554TIP3 OH297235 2.891 2.494 1.957 0.1482 0.1088 -0.3192 13554TIP3 H197236 2.901 2.464 1.867 -1.2560 1.8387 -1.1240 13554TIP3 H297237 2.958 2.562 1.967 -0.5096 0.8118 -0.5272 13555TIP3 OH297238 10.859 7.707 11.733 0.5258 -0.0631 0.1078 13555TIP3 H197239 10.948 7.671 11.733 1.1592 1.3646 -1.2163 13555TIP3 H297240 10.842 7.728 11.642 -0.9336 0.3122 0.4404 13556TIP3 OH297241 8.792 7.743 8.476 0.6058 -0.2052 0.5138 13556TIP3 H197242 8.858 7.774 8.414 -0.0848 0.7451 0.2238 13556TIP3 H297243 8.739 7.682 8.425 -1.2428 2.1116 -0.5451 13557TIP3 OH297244 6.083 3.556 3.103 -0.2255 0.1314 -0.3390 13557TIP3 H197245 6.103 3.472 3.142 -0.2483 0.3158 0.0713 13557TIP3 H297246 6.056 3.535 3.013 -0.5705 -0.3208 -0.1318 13558TIP3 OH297247 4.922 1.789 3.411 -0.3220 -0.4717 -0.1622 13558TIP3 H197248 4.995 1.775 3.472 -0.5711 -1.3781 -0.0459 13558TIP3 H297249 4.844 1.781 3.465 -0.5461 2.6557 0.1522 13559TIP3 OH297250 10.707 10.687 11.846 -0.5864 -0.0101 0.0495 13559TIP3 H197251 10.631 10.636 11.872 -1.0911 1.1964 1.0951 13559TIP3 H297252 10.734 10.732 11.926 2.0261 -1.3542 0.0211 13560TIP3 OH297253 7.816 7.996 9.540 -0.3371 0.0744 0.0212 13560TIP3 H197254 7.807 8.031 9.451 3.4724 0.8360 -0.2236 13560TIP3 H297255 7.870 8.060 9.586 -0.2681 -1.4379 2.2068 13561TIP3 OH297256 6.673 5.496 8.297 0.3936 -0.3156 0.2341 13561TIP3 H197257 6.671 5.428 8.365 -0.0136 0.6361 1.2111 13561TIP3 H297258 6.582 5.507 8.271 0.5433 -0.6438 -0.4560 13562TIP3 OH297259 6.180 11.241 11.248 0.7274 -0.2076 0.9410 13562TIP3 H197260 6.089 11.266 11.266 0.6942 -0.5230 1.2077 13562TIP3 H297261 6.182 11.227 11.153 1.0559 2.0983 0.5546 13563TIP3 OH297262 3.465 8.487 0.822 0.4387 0.2110 -0.5082 13563TIP3 H197263 3.493 8.406 0.866 -1.3446 -0.6861 -0.9209 13563TIP3 H297264 3.436 8.544 0.894 -0.9149 -0.6157 -0.3622 13564TIP3 OH297265 7.675 7.426 2.338 -0.2350 -0.7081 -0.1336 13564TIP3 H197266 7.723 7.355 2.296 -0.0959 0.0894 -1.3738 13564TIP3 H297267 7.733 7.502 2.330 -0.4425 -0.4056 1.0343 13565TIP3 OH297268 5.429 8.161 9.158 -0.1278 0.5444 -0.2405 13565TIP3 H197269 5.477 8.114 9.089 0.1360 1.0694 -0.4172 13565TIP3 H297270 5.338 8.132 9.147 0.0937 -0.2175 -0.1032 13566TIP3 OH297271 9.904 0.570 3.867 -0.2048 0.0151 -0.3039 13566TIP3 H197272 9.992 0.533 3.871 -0.3672 -0.3280 0.3131 13566TIP3 H297273 9.855 0.524 3.936 -1.2902 -0.8754 -1.6241 13567TIP3 OH297274 7.759 2.023 11.996 0.1437 -0.6724 -0.0580 13567TIP3 H197275 7.785 1.994 11.908 1.3511 -1.7166 0.6149 13567TIP3 H297276 7.716 1.948 12.035 0.2804 -0.4603 0.5111 13568TIP3 OH297277 11.411 4.143 8.847 -0.0663 0.2392 0.0736 13568TIP3 H197278 11.457 4.183 8.773 0.2810 -1.9831 -0.9821 13568TIP3 H297279 11.320 4.139 8.819 -0.1173 0.3555 0.2196 13569TIP3 OH297280 6.944 5.414 9.160 -0.0626 -0.1461 0.2241 13569TIP3 H197281 6.877 5.358 9.121 0.6947 -1.0205 0.1706 13569TIP3 H297282 6.911 5.503 9.145 -0.5082 -0.5081 -1.0897 13570TIP3 OH297283 1.670 9.272 4.243 -0.3329 0.8483 -0.7205 13570TIP3 H197284 1.751 9.255 4.194 -1.2508 -2.2427 -1.4356 13570TIP3 H297285 1.684 9.231 4.328 -0.6631 1.5417 -0.3208 13571TIP3 OH297286 7.908 7.201 9.662 0.4127 -0.2190 0.4272 13571TIP3 H197287 7.933 7.235 9.576 0.5620 -0.1451 0.4989 13571TIP3 H297288 7.979 7.140 9.684 0.5909 0.0815 0.6856 13572TIP3 OH297289 9.154 9.391 12.409 -0.1671 0.1838 -0.2064 13572TIP3 H197290 9.207 9.313 12.421 0.3616 0.7306 1.3471 13572TIP3 H297291 9.216 9.458 12.379 -0.0215 0.7169 1.2113 13573TIP3 OH297292 8.911 0.054 1.012 0.1111 -0.1095 -0.4967 13573TIP3 H197293 8.852 -0.022 1.014 0.5470 -0.5932 -2.8740 13573TIP3 H297294 8.865 0.122 1.060 -0.5828 -1.6661 1.1396 13574TIP3 OH297295 6.964 0.530 2.946 0.0713 -0.1208 0.8715 13574TIP3 H197296 6.989 0.446 2.987 -0.4601 -0.1759 1.0972 13574TIP3 H297297 6.957 0.591 3.019 0.9822 0.2651 0.6516 13575TIP3 OH297298 1.038 3.664 13.227 -0.2466 -0.1241 -0.3646 13575TIP3 H197299 1.111 3.679 13.287 -0.1678 -0.8339 -0.2769 13575TIP3 H297300 1.080 3.649 13.142 -0.3078 -0.1267 -0.3945 13576TIP3 OH297301 11.098 8.492 11.420 -0.0072 0.0639 0.3056 13576TIP3 H197302 11.101 8.584 11.444 -0.0468 0.1238 0.0891 13576TIP3 H297303 11.083 8.445 11.502 2.2196 0.0819 0.7933 13577TIP3 OH297304 8.747 5.034 1.692 -0.1236 -0.2036 0.0116 13577TIP3 H197305 8.683 4.975 1.651 -0.3929 -0.6153 0.9868 13577TIP3 H297306 8.749 5.111 1.637 0.6778 -1.3534 -1.6584 13578TIP3 OH297307 5.413 4.561 10.593 -0.4492 -0.2913 -0.2804 13578TIP3 H197308 5.395 4.647 10.630 1.6442 -0.2386 0.7571 13578TIP3 H297309 5.451 4.511 10.665 2.0002 -0.8043 -1.7730 13579TIP3 OH297310 8.604 8.425 10.300 0.9034 0.2818 -0.0581 13579TIP3 H197311 8.626 8.516 10.281 -0.1487 0.7004 0.6245 13579TIP3 H297312 8.562 8.393 10.220 -2.8164 1.7997 1.0999 13580TIP3 OH297313 1.902 4.967 9.371 0.0802 -0.9209 0.4467 13580TIP3 H197314 1.970 4.911 9.334 0.4207 -2.5118 3.2176 13580TIP3 H297315 1.924 5.055 9.339 1.8126 -1.7690 -0.8908 13581TIP3 OH297316 6.397 9.649 0.996 0.6783 -0.2924 0.9410 13581TIP3 H197317 6.453 9.705 1.050 0.0439 2.2621 -0.8412 13581TIP3 H297318 6.321 9.631 1.052 0.1430 2.0723 1.0991 13582TIP3 OH297319 11.159 8.491 3.406 -0.2889 0.0894 0.8055 13582TIP3 H197320 11.114 8.554 3.350 -0.3511 -2.3685 -2.1282 13582TIP3 H297321 11.122 8.406 3.382 0.9933 -1.3256 3.3673 13583TIP3 OH297322 10.570 2.703 10.933 -0.0245 0.2483 0.3097 13583TIP3 H197323 10.598 2.774 10.876 0.2745 -0.5421 -0.5487 13583TIP3 H297324 10.511 2.745 10.996 -0.1064 1.1931 -0.3758 13584TIP3 OH297325 6.814 6.291 4.845 0.0633 0.3416 -0.4951 13584TIP3 H197326 6.835 6.230 4.915 -2.9736 -0.9538 -0.5296 13584TIP3 H297327 6.859 6.256 4.768 -0.4439 -1.0439 -0.1917 13585TIP3 OH297328 4.083 9.598 12.191 -0.7076 -0.9849 -0.3465 13585TIP3 H197329 4.159 9.639 12.150 -0.1614 -1.2462 0.4003 13585TIP3 H297330 4.060 9.527 12.131 -0.5543 -0.7204 -0.7267 13586TIP3 OH297331 9.677 6.164 0.207 0.1470 -0.6594 0.2759 13586TIP3 H197332 9.729 6.173 0.287 -0.4980 2.7030 0.4769 13586TIP3 H297333 9.586 6.167 0.237 -0.2210 -3.2625 -0.3476 13587TIP3 OH297334 1.660 11.548 0.395 -0.0793 -0.2825 0.0661 13587TIP3 H197335 1.718 11.489 0.444 0.7170 0.7591 0.4008 13587TIP3 H297336 1.632 11.496 0.320 2.2647 -0.4391 -0.7870 13588TIP3 OH297337 0.046 3.216 8.986 -0.0941 1.0245 -0.3054 13588TIP3 H197338 0.036 3.246 9.076 0.7936 -0.3674 0.2845 13588TIP3 H297339 0.141 3.209 8.973 -0.1980 1.4808 -1.4533 13589TIP3 OH297340 6.843 7.517 4.199 0.0932 0.0940 -0.3005 13589TIP3 H197341 6.876 7.604 4.220 -0.5016 0.3526 -0.4003 13589TIP3 H297342 6.749 7.531 4.184 -0.2422 -0.7585 0.8640 13590TIP3 OH297343 5.947 1.276 10.985 0.0117 0.5314 0.0382 13590TIP3 H197344 6.024 1.328 11.007 -0.6258 1.2431 0.6602 13590TIP3 H297345 5.969 1.187 11.013 0.4181 0.8306 0.6845 13591TIP3 OH297346 8.473 0.422 10.441 -0.2378 0.3249 0.0851 13591TIP3 H197347 8.386 0.461 10.432 0.3272 1.8370 0.9201 13591TIP3 H297348 8.530 0.479 10.389 0.3771 -0.2500 0.1193 13592TIP3 OH297349 6.534 7.211 11.021 0.1661 -0.3421 -0.2589 13592TIP3 H197350 6.575 7.293 10.996 -0.0246 -0.3160 -0.4848 13592TIP3 H297351 6.454 7.237 11.067 -0.6355 -0.4111 -1.5852 13593TIP3 OH297352 8.457 8.953 8.795 0.0708 0.4350 0.4155 13593TIP3 H197353 8.415 8.868 8.780 0.7595 0.2729 -0.7415 13593TIP3 H297354 8.387 9.017 8.780 -0.5311 0.0820 1.6097 13594TIP3 OH297355 0.741 7.212 0.728 -0.5302 0.4169 0.6777 13594TIP3 H197356 0.694 7.258 0.796 -1.5576 -0.9930 0.9755 13594TIP3 H297357 0.702 7.243 0.646 0.4328 1.8111 0.7077 13595TIP3 OH297358 1.868 8.709 3.986 -0.4511 0.1576 -0.4388 13595TIP3 H197359 1.773 8.706 3.996 -0.8840 0.6176 -3.3570 13595TIP3 H297360 1.889 8.803 3.989 -0.9035 0.5774 -4.3766 13596TIP3 OH297361 9.568 8.363 12.501 0.1412 -0.4382 -0.6182 13596TIP3 H197362 9.485 8.341 12.543 -0.2419 -0.6943 -1.4850 13596TIP3 H297363 9.573 8.459 12.505 -0.0930 -0.4359 -0.3771 13597TIP3 OH297364 3.764 7.283 10.225 0.2840 -0.1268 0.3101 13597TIP3 H197365 3.717 7.213 10.271 0.3439 -0.9002 -0.7813 13597TIP3 H297366 3.846 7.243 10.197 0.3161 0.3746 -0.3370 13598TIP3 OH297367 2.126 5.502 9.793 0.0345 -0.1958 0.5750 13598TIP3 H197368 2.188 5.547 9.735 0.4836 -0.0367 1.1647 13598TIP3 H297369 2.089 5.432 9.739 1.0734 -0.5869 0.3414 13599TIP3 OH297370 6.800 0.202 10.951 -0.0840 0.6766 -1.0559 13599TIP3 H197371 6.805 0.297 10.961 -0.0560 0.5850 -0.0161 13599TIP3 H297372 6.882 0.170 10.988 0.9273 0.3469 -3.4226 13600TIP3 OH297373 6.802 7.255 13.061 0.3759 0.3979 0.1191 13600TIP3 H197374 6.897 7.260 13.052 0.4351 -1.3165 -0.4872 13600TIP3 H297375 6.778 7.170 13.024 -1.2153 0.0718 1.7433 13601TIP3 OH297376 7.272 10.896 2.234 0.2544 -0.1186 -0.2062 13601TIP3 H197377 7.285 10.987 2.207 0.5053 -0.2497 -0.5390 13601TIP3 H297378 7.352 10.874 2.282 -1.3233 1.0225 3.3018 13602TIP3 OH297379 3.284 5.619 2.094 -0.0449 0.2981 -0.2617 13602TIP3 H197380 3.342 5.549 2.120 0.0255 0.3957 -0.1562 13602TIP3 H297381 3.196 5.581 2.099 -0.2869 1.0162 2.5576 13603TIP3 OH297382 9.175 2.024 2.107 -0.6923 -0.6124 -0.1260 13603TIP3 H197383 9.207 1.972 2.033 1.3652 0.7394 -0.2870 13603TIP3 H297384 9.142 2.104 2.067 -0.0043 -0.0764 0.3421 13604TIP3 OH297385 5.281 7.458 10.347 -0.4629 -0.2797 0.6283 13604TIP3 H197386 5.209 7.414 10.391 -1.5105 0.4870 -0.2720 13604TIP3 H297387 5.239 7.509 10.277 0.9279 0.3485 0.2203 13605TIP3 OH297388 9.544 0.172 1.604 0.1958 -0.0373 -0.3016 13605TIP3 H197389 9.517 0.262 1.625 0.5541 -0.0609 0.2958 13605TIP3 H297390 9.479 0.141 1.541 -1.3224 -0.1890 1.2824 13606TIP3 OH297391 7.192 1.888 12.303 0.1472 0.4665 -0.1048 13606TIP3 H197392 7.224 1.803 12.333 1.5499 0.5550 -1.2522 13606TIP3 H297393 7.260 1.949 12.328 -0.2156 1.0442 -0.5104 13607TIP3 OH297394 4.626 11.615 12.251 -0.4486 -0.1705 0.1926 13607TIP3 H197395 4.530 11.620 12.247 -0.6358 -2.0500 1.2570 13607TIP3 H297396 4.646 11.618 12.345 0.5853 0.5021 -0.0313 13608TIP3 OH297397 5.578 3.884 2.236 -0.6102 -0.1415 -0.0245 13608TIP3 H197398 5.590 3.820 2.166 -1.5010 -0.1400 -0.1855 13608TIP3 H297399 5.527 3.954 2.196 -0.6174 0.1355 0.4654 13609TIP3 OH297400 10.947 2.794 2.047 0.3854 0.9115 -0.0242 13609TIP3 H197401 10.967 2.773 2.138 -2.4036 -2.9537 -0.0244 13609TIP3 H297402 11.012 2.745 1.996 -0.9015 -0.9367 0.0028 13610TIP3 OH297403 5.839 1.988 10.879 -0.4197 -0.3261 -1.0969 13610TIP3 H197404 5.805 1.899 10.886 -0.1115 -0.3876 -0.2228 13610TIP3 H297405 5.870 1.995 10.789 -0.3395 -1.1450 -1.1405 13611TIP3 OH297406 10.222 10.370 1.335 -0.5777 -0.3792 -0.9083 13611TIP3 H197407 10.163 10.440 1.364 0.2075 -0.0665 -0.0251 13611TIP3 H297408 10.305 10.414 1.318 -0.5305 -0.8506 -1.9647 13612TIP3 OH297409 11.248 0.662 10.829 0.3054 -0.1043 0.4673 13612TIP3 H197410 11.261 0.579 10.874 1.2102 -0.0358 0.3543 13612TIP3 H297411 11.241 0.638 10.736 -1.9538 -0.2850 0.6437 13613TIP3 OH297412 8.573 0.626 9.798 -0.0718 -0.2274 -0.0641 13613TIP3 H197413 8.639 0.572 9.842 -0.6971 -1.5148 -0.6538 13613TIP3 H297414 8.503 0.636 9.863 0.1853 0.1638 0.1577 13614TIP3 OH297415 9.399 6.213 9.564 0.1191 -0.0084 -0.0865 13614TIP3 H197416 9.345 6.292 9.567 0.3336 0.2534 -2.2117 13614TIP3 H297417 9.468 6.229 9.628 0.2434 1.5935 -0.5792 13615TIP3 OH297418 0.735 1.830 1.379 0.2788 -0.0826 0.0838 13615TIP3 H197419 0.799 1.901 1.385 -1.2853 1.2998 1.8455 13615TIP3 H297420 0.754 1.774 1.454 1.1404 -1.2711 -0.9795 13616TIP3 OH297421 7.002 8.411 9.385 0.1026 -0.3416 0.2794 13616TIP3 H197422 7.080 8.441 9.339 0.7343 0.3549 1.7455 13616TIP3 H297423 6.951 8.491 9.400 -1.0756 -0.8253 -0.9333 13617TIP3 OH297424 10.321 2.545 2.797 -0.4452 -0.5631 -0.0110 13617TIP3 H197425 10.403 2.557 2.844 -0.4574 -1.7424 0.3437 13617TIP3 H297426 10.254 2.543 2.866 -0.6162 -0.9941 -0.1906 13618TIP3 OH297427 2.546 5.077 13.250 0.5300 0.1569 0.2526 13618TIP3 H197428 2.522 5.093 13.159 -2.1022 -3.8720 0.0114 13618TIP3 H297429 2.462 5.068 13.296 1.7700 0.2015 2.7178 13619TIP3 OH297430 6.477 2.899 2.442 0.2050 0.8036 -0.4492 13619TIP3 H197431 6.410 2.892 2.374 -1.0602 -0.0041 0.8042 13619TIP3 H297432 6.557 2.925 2.396 -0.7561 0.8963 -2.1237 13620TIP3 OH297433 8.055 5.332 8.762 -0.4333 0.5329 0.1609 13620TIP3 H197434 7.962 5.347 8.781 -0.5811 -1.3790 1.1937 13620TIP3 H297435 8.056 5.267 8.693 0.1611 0.9432 -0.2321 13621TIP3 OH297436 2.000 3.922 0.543 -0.0825 -0.4177 -0.4110 13621TIP3 H197437 1.986 3.915 0.637 1.4113 1.0877 -0.0259 13621TIP3 H297438 2.030 3.834 0.516 -0.7958 -0.9352 0.4429 13622TIP3 OH297439 7.028 10.040 12.303 -0.1555 -0.1594 -0.3872 13622TIP3 H197440 6.967 10.002 12.240 1.0114 -0.4618 -1.3957 13622TIP3 H297441 7.086 9.968 12.327 1.9044 0.7770 -2.0961 13623TIP3 OH297442 8.038 6.469 9.150 -0.1642 -0.2985 -0.1955 13623TIP3 H197443 7.958 6.420 9.127 -0.3728 -0.6454 1.1831 13623TIP3 H297444 8.109 6.405 9.140 0.3761 0.6363 -3.8689 13624TIP3 OH297445 9.286 11.568 11.936 -0.7613 0.1516 0.5389 13624TIP3 H197446 9.253 11.596 11.850 1.6759 2.4014 0.1932 13624TIP3 H297447 9.260 11.477 11.943 -1.4827 0.0304 -2.3954 13625TIP3 OH297448 10.468 9.306 10.033 -0.0482 -0.1831 0.0077 13625TIP3 H197449 10.511 9.374 9.981 -1.3586 0.0387 -0.8259 13625TIP3 H297450 10.521 9.301 10.113 0.4951 1.3210 -0.2109 13626TIP3 OH297451 3.861 9.525 3.407 0.3712 -0.2325 -0.7138 13626TIP3 H197452 3.927 9.510 3.475 0.6011 -1.0278 -1.1060 13626TIP3 H297453 3.778 9.518 3.453 0.4987 -1.6010 -0.6469 13627TIP3 OH297454 9.672 7.918 1.268 0.4957 0.2249 0.0544 13627TIP3 H197455 9.601 7.859 1.293 1.3750 -0.7381 0.3635 13627TIP3 H297456 9.674 7.915 1.173 -2.4678 3.4253 -0.3223 13628TIP3 OH297457 0.454 6.670 1.168 0.4655 0.6797 0.4008 13628TIP3 H197458 0.421 6.706 1.250 -1.4119 -1.5074 0.6919 13628TIP3 H297459 0.417 6.725 1.100 -1.2387 0.1693 0.8835 13629TIP3 OH297460 9.693 4.971 11.929 0.5560 0.3482 -0.4501 13629TIP3 H197461 9.780 4.937 11.950 -0.7289 -1.2986 2.9843 13629TIP3 H297462 9.662 4.915 11.857 1.0610 -1.3727 0.6250 13630TIP3 OH297463 5.182 3.473 12.374 0.0867 0.6772 -0.7301 13630TIP3 H197464 5.225 3.479 12.288 0.6071 0.5149 -0.4811 13630TIP3 H297465 5.088 3.476 12.353 0.0752 -2.5758 -1.5889 13631TIP3 OH297466 5.827 0.317 0.395 -0.5508 0.7431 -0.1660 13631TIP3 H197467 5.880 0.370 0.335 -1.0152 0.4071 -0.8959 13631TIP3 H297468 5.844 0.227 0.367 0.1490 0.5008 0.9937 13632TIP3 OH297469 2.620 9.823 12.635 -0.5871 0.4704 0.2484 13632TIP3 H197470 2.632 9.913 12.664 2.0657 0.0595 0.6581 13632TIP3 H297471 2.602 9.774 12.715 1.4490 0.1489 0.5506 13633TIP3 OH297472 9.399 8.861 10.874 -0.1162 -0.2928 -0.4873 13633TIP3 H197473 9.466 8.793 10.869 -0.3313 -0.6929 1.2625 13633TIP3 H297474 9.395 8.898 10.786 0.9072 -1.6771 -1.1488 13634TIP3 OH297475 4.261 9.390 11.838 0.0166 0.6953 -0.0749 13634TIP3 H197476 4.211 9.345 11.906 0.7214 1.3967 0.9434 13634TIP3 H297477 4.260 9.330 11.763 0.4032 -0.7319 1.0176 13635TIP3 OH297478 10.513 9.071 9.494 0.2902 0.0583 -0.3318 13635TIP3 H197479 10.601 9.105 9.512 -0.2478 2.6128 -1.9546 13635TIP3 H297480 10.475 9.055 9.580 1.4331 1.5853 0.5123 13636TIP3 OH297481 8.125 3.449 11.709 -0.8645 -0.6037 0.0163 13636TIP3 H197482 8.062 3.488 11.649 -1.1449 0.2738 0.8446 13636TIP3 H297483 8.071 3.412 11.779 -0.4998 -0.4675 0.3754 13637TIP3 OH297484 8.643 3.599 11.542 -0.4643 -0.3138 -0.0213 13637TIP3 H197485 8.616 3.553 11.621 -0.3083 -0.9882 -0.3511 13637TIP3 H297486 8.726 3.558 11.518 0.3458 1.0131 0.3976 13638TIP3 OH297487 3.640 3.020 10.134 -0.1542 -0.3020 0.5284 13638TIP3 H197488 3.592 3.079 10.076 2.2321 1.3208 0.0840 13638TIP3 H297489 3.607 2.933 10.111 -1.9205 0.6001 -0.6254 13639TIP3 OH297490 7.136 7.800 4.699 0.4999 0.1270 -0.5114 13639TIP3 H197491 7.078 7.831 4.769 0.3127 0.4919 -0.8241 13639TIP3 H297492 7.212 7.765 4.745 0.2900 0.1788 -0.1171 13640TIP3 OH297493 10.520 11.386 3.508 -0.0600 0.4262 -0.5203 13640TIP3 H197494 10.524 11.399 3.603 0.3621 -1.7893 -0.1632 13640TIP3 H297495 10.600 11.426 3.475 0.3858 0.1994 0.2370 13641TIP3 OH297496 6.309 3.303 9.372 -0.4319 -0.3747 0.3995 13641TIP3 H197497 6.396 3.296 9.332 -0.1954 -0.2848 0.8944 13641TIP3 H297498 6.250 3.317 9.298 0.0109 -0.1211 0.0906 13642TIP3 OH297499 2.011 1.416 10.216 0.0806 0.3561 -0.1727 13642TIP3 H197500 2.087 1.453 10.260 0.5161 -0.9412 0.2097 13642TIP3 H297501 1.936 1.448 10.267 0.5875 -1.4379 1.8649 13643TIP3 OH297502 4.178 3.131 2.600 -0.8505 0.1193 -0.1299 13643TIP3 H197503 4.218 3.051 2.633 0.4079 -0.1440 -2.1501 13643TIP3 H297504 4.118 3.102 2.531 0.0330 0.8991 -1.2684 13644TIP3 OH297505 5.759 0.020 1.475 0.1475 0.6903 -0.7924 13644TIP3 H197506 5.773 -0.069 1.440 0.0441 0.6215 -0.6600 13644TIP3 H297507 5.792 0.078 1.406 1.3770 0.5234 -0.3479 13645TIP3 OH297508 6.849 5.664 9.926 -0.1632 0.9128 0.1334 13645TIP3 H197509 6.832 5.574 9.898 -0.4049 1.0971 -0.3338 13645TIP3 H297510 6.788 5.679 9.999 -1.8217 1.4447 -1.2814 13646TIP3 OH297511 5.844 1.717 10.898 0.0879 -0.2057 0.5220 13646TIP3 H197512 5.901 1.741 10.971 0.2940 0.4798 0.1392 13646TIP3 H297513 5.784 1.652 10.935 0.0370 0.3091 1.3606 13647TIP3 OH297514 9.801 3.744 11.021 -0.0176 -0.4124 0.5883 13647TIP3 H197515 9.813 3.723 11.113 0.4066 0.5957 0.7771 13647TIP3 H297516 9.858 3.820 11.006 -0.3893 -0.3111 -0.3995 13648TIP3 OH297517 3.750 7.537 12.140 0.3736 0.6913 0.6232 13648TIP3 H197518 3.656 7.520 12.139 0.7965 -2.3165 -1.1396 13648TIP3 H297519 3.770 7.568 12.052 1.2719 -0.6079 0.3460 13649TIP3 OH297520 6.706 8.282 11.744 -0.0865 -0.2644 0.0180 13649TIP3 H197521 6.748 8.258 11.661 -0.9145 -1.5595 -0.0486 13649TIP3 H297522 6.656 8.361 11.723 2.0667 1.1954 0.0441 13650TIP3 OH297523 11.435 5.278 12.910 0.2142 -1.1495 0.1867 13650TIP3 H197524 11.393 5.196 12.883 -1.5339 -0.6197 1.1715 13650TIP3 H297525 11.485 5.254 12.988 -0.4283 -1.2657 0.5718 13651TIP3 OH297526 4.321 9.810 2.814 0.0341 0.2565 -0.0698 13651TIP3 H197527 4.366 9.727 2.799 0.2675 0.2792 0.5061 13651TIP3 H297528 4.387 9.866 2.855 -0.6708 0.1045 1.3304 13652TIP3 OH297529 5.766 9.311 1.969 -0.4634 0.5163 0.1742 13652TIP3 H197530 5.715 9.377 1.923 1.7549 1.8920 -0.4769 13652TIP3 H297531 5.833 9.361 2.016 -1.9838 -0.8589 4.2400 13653TIP3 OH297532 9.787 9.078 4.304 0.0109 -0.3332 0.0059 13653TIP3 H197533 9.761 9.160 4.347 -0.0332 1.1240 -2.5976 13653TIP3 H297534 9.714 9.018 4.321 -0.5827 0.5964 0.8467 13654TIP3 OH297535 3.516 0.016 0.247 0.4093 0.1161 -0.7336 13654TIP3 H197536 3.466 0.095 0.226 -0.5866 -0.6156 -1.2194 13654TIP3 H297537 3.498 -0.044 0.174 3.8192 0.5620 -2.1470 13655TIP3 OH297538 8.333 8.087 11.496 -0.6473 0.8564 0.1223 13655TIP3 H197539 8.240 8.093 11.474 -0.3746 0.4268 -1.2991 13655TIP3 H297540 8.340 8.005 11.544 -0.8418 0.2146 -0.8919 13656TIP3 OH297541 4.347 11.083 3.187 0.5299 -0.2294 0.0361 13656TIP3 H197542 4.414 11.019 3.209 0.6085 -0.0808 0.2402 13656TIP3 H297543 4.389 11.168 3.202 0.3852 -0.1320 -0.1020 13657TIP3 OH297544 3.893 0.686 9.571 -0.5155 -0.4605 0.2074 13657TIP3 H197545 3.804 0.661 9.544 -0.0260 -0.8821 -1.0933 13657TIP3 H297546 3.916 0.622 9.638 -1.6462 0.4151 1.4875 13658TIP3 OH297547 4.572 1.490 12.805 -0.5433 -0.0915 -0.4848 13658TIP3 H197548 4.571 1.556 12.874 0.1502 0.3932 -0.9233 13658TIP3 H297549 4.514 1.421 12.837 1.1972 -0.7537 1.4661 13659TIP3 OH297550 8.041 7.465 13.576 -0.6421 0.1330 -0.2395 13659TIP3 H197551 8.005 7.421 13.653 2.1481 -1.8357 0.0999 13659TIP3 H297552 7.967 7.473 13.516 -2.4405 -0.1570 1.8047 13660TIP3 OH297553 8.603 10.706 10.082 0.6979 -0.4046 0.4174 13660TIP3 H197554 8.610 10.616 10.049 2.3462 -1.1553 2.5687 13660TIP3 H297555 8.527 10.742 10.037 0.7609 -2.4380 -1.4934 13661TIP3 OH297556 3.179 9.020 12.834 -0.4727 0.2001 0.8274 13661TIP3 H197557 3.185 8.941 12.781 0.4548 0.1783 0.9528 13661TIP3 H297558 3.089 9.021 12.866 -0.6578 -0.4875 0.3384 13662TIP3 OH297559 5.210 0.910 13.378 0.5099 0.4079 0.0075 13662TIP3 H197560 5.173 0.823 13.391 -2.7495 1.4517 -1.2089 13662TIP3 H297561 5.217 0.919 13.283 0.5936 1.5591 0.1105 13663TIP3 OH297562 3.586 1.347 12.411 0.4022 -0.2789 -0.0196 13663TIP3 H197563 3.532 1.271 12.388 0.0347 0.2376 -0.8918 13663TIP3 H297564 3.601 1.337 12.505 -0.3844 -0.9655 0.0503 13664TIP3 OH297565 3.319 7.475 3.570 -0.5450 0.0249 0.4882 13664TIP3 H197566 3.382 7.546 3.584 0.3964 -1.1620 2.5762 13664TIP3 H297567 3.326 7.456 3.476 1.0227 1.0030 0.3680 13665TIP3 OH297568 1.429 3.789 11.935 -0.4086 0.6923 -0.5093 13665TIP3 H197569 1.465 3.741 11.861 0.0381 1.1050 -0.5602 13665TIP3 H297570 1.493 3.777 12.005 -1.1808 -0.3191 0.0583 13666TIP3 OH297571 8.012 5.821 11.627 0.0702 -0.4819 -0.3094 13666TIP3 H197572 7.921 5.823 11.656 0.7989 -2.4072 2.4905 13666TIP3 H297573 8.007 5.823 11.532 -2.9268 -1.1866 -0.2510 13667TIP3 OH297574 1.674 10.537 9.732 -0.1419 0.4966 -0.4195 13667TIP3 H197575 1.670 10.633 9.740 0.2726 0.3809 2.5460 13667TIP3 H297576 1.723 10.510 9.810 0.3021 -2.1077 -1.5318 13668TIP3 OH297577 11.138 8.958 12.871 -0.3560 -0.4405 0.0838 13668TIP3 H197578 11.197 8.940 12.944 -2.7747 -1.0977 2.0088 13668TIP3 H297579 11.125 9.053 12.875 -1.8820 -0.6671 1.7642 13669TIP3 OH297580 9.937 1.182 0.047 -0.0032 0.1965 -0.3774 13669TIP3 H197581 9.899 1.094 0.052 -1.5727 0.7646 -1.6693 13669TIP3 H297582 9.951 1.207 0.138 -0.6898 -0.8939 0.0503 13670TIP3 OH297583 4.501 5.443 9.940 -0.0112 0.1865 -0.1270 13670TIP3 H197584 4.525 5.377 9.874 -0.5575 0.4763 -0.6218 13670TIP3 H297585 4.546 5.414 10.019 -0.1906 -0.7487 -0.3516 13671TIP3 OH297586 0.262 8.445 9.123 -0.4999 -0.1006 0.0254 13671TIP3 H197587 0.273 8.530 9.166 -1.3529 -0.2080 0.4919 13671TIP3 H297588 0.256 8.466 9.030 -2.6155 0.6045 0.2474 13672TIP3 OH297589 5.125 6.382 10.683 0.0663 -0.0303 0.9300 13672TIP3 H197590 5.153 6.325 10.611 -0.7760 0.9685 -0.2263 13672TIP3 H297591 5.204 6.429 10.708 -0.1319 1.4845 -1.1115 13673TIP3 OH297592 5.370 2.882 1.600 0.1558 -0.3866 -0.7611 13673TIP3 H197593 5.392 2.794 1.570 -0.9882 -0.0384 -2.7950 13673TIP3 H297594 5.370 2.935 1.520 0.8004 1.4761 0.4066 13674TIP3 OH297595 10.670 10.717 9.485 -0.6420 -0.4312 -0.9766 13674TIP3 H197596 10.668 10.776 9.409 -1.1857 -1.4777 -1.7979 13674TIP3 H297597 10.577 10.704 9.506 -0.5129 -0.7558 -0.6167 13675TIP3 OH297598 7.431 8.891 11.448 0.1135 -0.3615 0.5390 13675TIP3 H197599 7.491 8.818 11.446 0.4881 -0.0576 0.5871 13675TIP3 H297600 7.416 8.914 11.356 2.0377 1.1494 0.5406 13676TIP3 OH297601 9.062 5.643 0.518 -0.3533 0.2152 -0.3934 13676TIP3 H197602 9.119 5.586 0.467 -2.4758 -0.2531 -2.4054 13676TIP3 H297603 9.112 5.724 0.529 1.5390 -0.9347 -0.0698 13677TIP3 OH297604 5.419 3.617 1.150 -0.0076 -0.6505 -0.4306 13677TIP3 H197605 5.358 3.673 1.103 0.4054 0.0777 -0.1249 13677TIP3 H297606 5.379 3.606 1.236 -0.6693 -1.8232 -0.8683 13678TIP3 OH297607 5.439 7.453 13.445 -0.0665 -0.2508 0.1895 13678TIP3 H197608 5.473 7.535 13.409 0.6557 -0.0543 1.2616 13678TIP3 H297609 5.508 7.389 13.427 1.1771 0.2376 2.7493 13679TIP3 OH297610 10.899 5.105 9.871 -0.1882 0.1574 0.4832 13679TIP3 H197611 10.806 5.119 9.888 -0.2556 1.9404 -0.9590 13679TIP3 H297612 10.907 5.012 9.850 -2.1916 0.4988 -2.2462 13680TIP3 OH297613 9.243 4.581 9.113 0.4243 -0.2538 0.0610 13680TIP3 H197614 9.160 4.573 9.066 -2.4365 0.2148 4.4811 13680TIP3 H297615 9.268 4.491 9.133 -0.4855 -0.3418 0.8781 13681TIP3 OH297616 4.314 7.774 12.472 0.3578 -0.4570 1.3342 13681TIP3 H197617 4.237 7.755 12.418 0.6148 0.3209 0.6823 13681TIP3 H297618 4.284 7.841 12.534 0.6329 0.1687 0.7888 13682TIP3 OH297619 6.296 8.882 12.620 0.5256 0.0689 -0.1854 13682TIP3 H197620 6.331 8.943 12.555 -1.3436 -0.4032 -1.7321 13682TIP3 H297621 6.201 8.883 12.605 0.2693 -1.8757 0.9487 13683TIP3 OH297622 9.592 4.138 9.111 0.0746 -0.1704 0.6451 13683TIP3 H197623 9.666 4.177 9.065 -0.0215 0.0925 0.7140 13683TIP3 H297624 9.535 4.104 9.042 -0.2118 0.4748 0.5540 13684TIP3 OH297625 1.254 11.132 2.272 -0.5308 0.4102 0.1376 13684TIP3 H197626 1.268 11.158 2.181 -1.3755 0.8196 0.1194 13684TIP3 H297627 1.195 11.057 2.266 1.1282 -0.9821 0.2419 13685TIP3 OH297628 9.855 6.557 10.057 0.4477 -0.5922 0.5901 13685TIP3 H197629 9.886 6.585 9.971 1.1851 -1.3945 0.5753 13685TIP3 H297630 9.909 6.605 10.119 1.1029 -1.2943 0.5755 13686TIP3 OH297631 9.812 6.891 8.240 -0.2914 0.6313 0.0632 13686TIP3 H197632 9.893 6.840 8.239 -0.4908 0.2188 -2.2224 13686TIP3 H297633 9.746 6.832 8.204 -1.2428 1.4695 0.3827 13687TIP3 OH297634 8.629 4.612 0.981 -0.3942 0.0074 0.3804 13687TIP3 H197635 8.554 4.643 0.930 -0.7837 -0.7982 0.4569 13687TIP3 H297636 8.646 4.524 0.948 0.6191 0.2310 0.2611 13688TIP3 OH297637 6.558 10.044 4.840 0.4495 -0.0122 -0.9013 13688TIP3 H197638 6.597 10.127 4.812 1.2523 -0.0460 0.0750 13688TIP3 H297639 6.626 9.979 4.824 -0.2573 -0.5449 -1.8744 13689TIP3 OH297640 2.965 3.672 0.483 -0.0008 0.5627 0.0715 13689TIP3 H197641 2.997 3.710 0.565 0.2277 1.4775 -0.4193 13689TIP3 H297642 3.041 3.674 0.425 -0.3183 0.4816 -0.3483 13690TIP3 OH297643 10.412 2.549 1.451 -0.4223 0.3735 0.0335 13690TIP3 H197644 10.353 2.473 1.450 2.0216 -1.7572 -2.9392 13690TIP3 H297645 10.375 2.609 1.386 -1.3781 0.9341 1.0661 13691TIP3 OH297646 7.973 11.041 11.499 -0.0721 -0.6895 -0.1648 13691TIP3 H197647 8.047 10.999 11.457 1.6580 1.0654 0.9479 13691TIP3 H297648 7.971 11.004 11.587 -0.8754 -1.1110 -0.3511 13692TIP3 OH297649 0.953 11.382 12.368 0.3456 -0.0631 0.1277 13692TIP3 H197650 0.897 11.442 12.319 -0.1571 0.3254 1.1536 13692TIP3 H297651 0.976 11.314 12.305 0.2284 0.7520 -0.8178 13693TIP3 OH297652 8.544 0.179 10.294 0.4745 -0.1152 0.6507 13693TIP3 H197653 8.583 0.195 10.208 0.1851 -1.0015 0.3475 13693TIP3 H297654 8.600 0.227 10.355 0.0710 1.4463 -0.1312 13694TIP3 OH297655 5.175 2.467 4.016 -0.2044 -0.1650 0.0300 13694TIP3 H197656 5.143 2.555 3.997 -0.9854 -0.6249 -0.8583 13694TIP3 H297657 5.096 2.413 4.016 0.0388 -0.6235 2.2037 13695TIP3 OH297658 9.738 2.394 10.045 0.0155 -0.0314 -0.0099 13695TIP3 H197659 9.716 2.311 10.089 -0.0458 0.0794 0.1681 13695TIP3 H297660 9.752 2.456 10.117 -0.9735 0.3790 -0.1533 13696TIP3 OH297661 1.265 6.553 9.759 -0.0544 0.0866 -0.2640 13696TIP3 H197662 1.328 6.591 9.697 0.4708 2.6212 1.6408 13696TIP3 H297663 1.310 6.479 9.798 0.5011 -0.0894 -1.2203 13697TIP3 OH297664 4.455 7.279 2.827 -0.7117 -0.4273 -0.2467 13697TIP3 H197665 4.445 7.190 2.793 2.7986 -1.4549 1.0164 13697TIP3 H297666 4.498 7.328 2.757 0.7398 -0.8044 0.3481 13698TIP3 OH297667 1.515 3.707 11.180 0.0841 0.0267 0.4350 13698TIP3 H197668 1.494 3.626 11.133 -0.0030 0.2816 0.0297 13698TIP3 H297669 1.506 3.684 11.272 -0.9999 -0.1413 0.2982 13699TIP3 OH297670 0.110 0.374 9.768 -0.4637 -0.6911 -0.6598 13699TIP3 H197671 0.124 0.284 9.798 1.4243 0.3108 1.7582 13699TIP3 H297672 0.021 0.396 9.797 -0.8176 -1.6146 -0.9911 13700TIP3 OH297673 3.046 3.152 12.873 0.5079 0.5288 0.4632 13700TIP3 H197674 3.029 3.081 12.811 -1.2145 -1.3818 2.9167 13700TIP3 H297675 3.139 3.144 12.893 0.4166 -0.9035 0.4496 13701TIP3 OH297676 1.681 7.455 1.163 0.2013 -0.2028 0.6389 13701TIP3 H197677 1.664 7.375 1.213 0.9013 -0.5965 0.2578 13701TIP3 H297678 1.773 7.475 1.180 0.4620 -0.3580 -0.4955 13702TIP3 OH297679 7.924 5.697 9.586 -0.1049 -0.3270 -0.1551 13702TIP3 H197680 7.948 5.620 9.639 1.4028 0.7394 0.7802 13702TIP3 H297681 7.919 5.663 9.497 -0.6555 -1.7498 0.3731 13703TIP3 OH297682 1.222 6.008 12.069 0.1622 0.2433 0.1326 13703TIP3 H197683 1.272 6.027 11.989 0.2491 0.2799 0.1962 13703TIP3 H297684 1.279 5.948 12.118 -0.2406 -0.4367 -0.2107 13704TIP3 OH297685 11.032 3.473 1.782 -0.2423 0.4056 -0.0367 13704TIP3 H197686 11.114 3.481 1.832 -0.6384 0.8199 0.5666 13704TIP3 H297687 11.053 3.510 1.696 0.1299 0.7666 0.2038 13705TIP3 OH297688 4.067 6.818 1.676 0.1240 0.2560 -0.2212 13705TIP3 H197689 3.977 6.824 1.642 0.1594 -0.0494 -0.3737 13705TIP3 H297690 4.118 6.874 1.618 0.3019 -0.7742 -1.0924 13706TIP3 OH297691 10.841 8.209 12.621 -0.1877 0.0775 0.0733 13706TIP3 H197692 10.851 8.275 12.689 -0.4016 0.2696 -0.0803 13706TIP3 H297693 10.903 8.140 12.645 1.1376 0.9911 -0.5793 13707TIP3 OH297694 0.279 4.229 10.205 0.2343 0.2203 0.1562 13707TIP3 H197695 0.226 4.307 10.192 -0.9086 -0.9509 -3.6184 13707TIP3 H297696 0.217 4.160 10.228 0.8457 -0.1507 0.7457 13708TIP3 OH297697 11.351 2.467 10.120 0.1025 -0.2127 -0.2451 13708TIP3 H197698 11.306 2.504 10.196 1.5741 -0.6033 0.8620 13708TIP3 H297699 11.314 2.379 10.111 1.7426 -1.2061 1.7408 13709TIP3 OH297700 8.748 8.374 9.403 0.4555 0.0373 -0.7922 13709TIP3 H197701 8.826 8.405 9.357 0.0666 0.4632 -1.1657 13709TIP3 H297702 8.757 8.409 9.492 0.0518 1.1893 -1.1888 13710TIP3 OH297703 10.299 2.821 8.448 0.0602 -0.5497 -0.4474 13710TIP3 H197704 10.256 2.898 8.410 -1.0733 -1.2652 -0.6689 13710TIP3 H297705 10.368 2.798 8.386 1.4054 1.1479 0.3495 13711TIP3 OH297706 5.752 7.174 10.386 -0.0483 0.1101 -0.8294 13711TIP3 H197707 5.660 7.197 10.403 0.2917 1.1043 -0.2152 13711TIP3 H297708 5.760 7.179 10.291 -1.4304 -3.3242 -1.2485 13712TIP3 OH297709 8.526 4.794 11.863 -0.0032 -0.2953 0.0155 13712TIP3 H197710 8.599 4.758 11.913 -0.1865 -2.3611 -1.1065 13712TIP3 H297711 8.468 4.719 11.847 -1.7109 1.0215 -0.2551 13713TIP3 OH297712 8.015 5.703 10.529 0.0982 0.1416 -0.2463 13713TIP3 H197713 8.001 5.796 10.511 1.0828 0.0558 -1.6306 13713TIP3 H297714 8.093 5.700 10.583 0.6810 0.0962 -1.0613 13714TIP3 OH297715 11.536 11.591 11.245 -0.4928 -0.0868 0.5177 13714TIP3 H197716 11.523 11.675 11.290 -2.2129 -1.4757 2.8129 13714TIP3 H297717 11.448 11.559 11.229 0.1333 -1.7942 0.3630 13715TIP3 OH297718 7.543 5.067 3.124 0.3495 -0.1599 0.0668 13715TIP3 H197719 7.609 5.137 3.128 0.1513 0.2767 -2.6158 13715TIP3 H297720 7.586 4.991 3.162 1.8444 0.5262 -0.1955 13716TIP3 OH297721 0.538 4.939 9.418 0.0743 -0.2446 0.1078 13716TIP3 H197722 0.472 5.002 9.448 1.2311 1.1428 -0.1526 13716TIP3 H297723 0.493 4.886 9.353 -0.9764 0.1947 0.4484 13717TIP3 OH297724 3.494 7.224 13.560 0.2905 -0.6775 0.5141 13717TIP3 H197725 3.560 7.281 13.599 0.0855 -1.0742 1.4933 13717TIP3 H297726 3.416 7.278 13.553 0.5672 -0.3574 -0.1571 13718TIP3 OH297727 11.366 0.091 11.919 -0.0649 -0.3720 0.0248 13718TIP3 H197728 11.272 0.092 11.936 0.0674 -0.9916 0.8678 13718TIP3 H297729 11.389 -0.002 11.912 0.2164 -0.2095 -1.8735 13719TIP3 OH297730 0.626 10.102 9.532 -0.0558 0.6746 -0.4835 13719TIP3 H197731 0.698 10.126 9.591 0.6514 0.4706 -1.2383 13719TIP3 H297732 0.616 10.178 9.476 -0.2161 0.5815 -0.5792 13720TIP3 OH297733 0.443 5.564 0.261 0.1177 0.0857 0.7014 13720TIP3 H197734 0.366 5.544 0.208 1.3508 0.9762 -1.5818 13720TIP3 H297735 0.485 5.637 0.215 2.8708 -1.0279 1.2589 13721TIP3 OH297736 8.991 8.898 13.330 -0.0686 0.0754 -0.3551 13721TIP3 H197737 8.996 8.931 13.240 2.4247 -0.5065 -0.5135 13721TIP3 H297738 9.072 8.848 13.341 -1.2768 -1.5859 1.5665 13722TIP3 OH297739 4.969 2.447 10.939 0.0914 0.4333 -0.2685 13722TIP3 H197740 4.913 2.384 10.985 1.8593 0.2282 1.7030 13722TIP3 H297741 5.031 2.393 10.890 0.1223 0.6545 -0.4755 13723TIP3 OH297742 6.629 7.125 10.467 -0.5996 -0.0906 -0.0423 13723TIP3 H197743 6.673 7.072 10.400 0.3219 -1.6257 1.6799 13723TIP3 H297744 6.686 7.120 10.543 -1.0440 2.5527 0.5621 13724TIP3 OH297745 9.040 3.545 11.781 -0.9953 0.4234 0.1022 13724TIP3 H197746 9.059 3.630 11.742 0.5617 -0.5166 -1.3314 13724TIP3 H297747 9.108 3.533 11.848 1.1229 -1.1507 -2.1603 13725TIP3 OH297748 8.558 7.094 12.149 -0.0970 0.4743 -0.2470 13725TIP3 H197749 8.553 7.108 12.055 -1.0602 -0.1508 -0.2968 13725TIP3 H297750 8.477 7.049 12.172 0.2826 0.2921 0.8258 13726TIP3 OH297751 9.572 4.453 8.954 0.0918 0.0586 0.1656 13726TIP3 H197752 9.657 4.411 8.950 0.5693 0.7354 2.2361 13726TIP3 H297753 9.510 4.385 8.928 1.0189 -1.3033 1.3735 13727TIP3 OH297754 8.689 3.361 13.329 0.5111 -0.2720 -0.4596 13727TIP3 H197755 8.625 3.424 13.364 1.0948 -0.2213 0.5543 13727TIP3 H297756 8.758 3.415 13.292 0.6362 -0.3181 -0.2939 13728TIP3 OH297757 1.322 10.618 13.274 -0.3651 -0.1224 -0.4993 13728TIP3 H197758 1.281 10.600 13.189 -0.3326 -1.0703 -0.3274 13728TIP3 H297759 1.271 10.567 13.336 -0.3813 0.5594 0.0608 13729TIP3 OH297760 3.972 3.951 10.753 -0.3229 -0.2347 -0.3007 13729TIP3 H197761 3.987 3.873 10.806 -2.9517 -2.1488 -2.0811 13729TIP3 H297762 3.918 4.008 10.808 1.3039 0.2364 0.8788 13730TIP3 OH297763 8.545 9.983 10.223 -0.4611 0.5253 -0.1061 13730TIP3 H197764 8.565 10.055 10.283 -0.7816 -0.1410 0.8372 13730TIP3 H297765 8.450 9.980 10.220 -0.4491 0.2717 -0.3052 13731TIP3 OH297766 10.323 9.205 8.856 -0.0755 0.0326 0.5816 13731TIP3 H197767 10.374 9.168 8.784 -1.7766 -2.5523 0.5694 13731TIP3 H297768 10.233 9.203 8.825 -0.7391 -0.2410 2.4158 13732TIP3 OH297769 11.658 5.195 8.516 -1.1806 0.1392 0.6703 13732TIP3 H197770 11.589 5.231 8.572 -2.7142 -1.8111 0.1365 13732TIP3 H297771 11.621 5.115 8.480 0.8533 -0.2183 -0.8225 13733TIP3 OH297772 9.141 7.877 10.408 -0.0331 -0.0139 0.5211 13733TIP3 H197773 9.111 7.813 10.472 0.4804 -0.2925 0.4921 13733TIP3 H297774 9.074 7.874 10.339 -0.9918 0.8476 1.3847 13734TIP3 OH297775 10.768 4.347 13.164 0.1959 0.2412 -0.0719 13734TIP3 H197776 10.736 4.437 13.153 -3.3642 -0.9817 -1.3056 13734TIP3 H297777 10.768 4.311 13.076 0.6032 -1.2678 0.5176 13735TIP3 OH297778 7.622 8.162 12.330 0.4399 -0.9702 0.6889 13735TIP3 H197779 7.552 8.112 12.373 1.1091 -1.1797 1.5727 13735TIP3 H297780 7.577 8.220 12.270 -0.3506 -3.1815 -0.9854 13736TIP3 OH297781 8.332 8.852 12.182 -0.0097 0.2358 0.1579 13736TIP3 H197782 8.264 8.785 12.186 0.8212 -0.5771 2.0137 13736TIP3 H297783 8.369 8.843 12.095 -2.0569 0.5203 -0.7933 13737TIP3 OH297784 9.521 11.078 11.886 0.8287 -0.2415 -0.1355 13737TIP3 H197785 9.610 11.045 11.870 1.2923 1.2549 -0.8855 13737TIP3 H297786 9.472 11.052 11.808 1.6574 2.2407 -1.6017 13738TIP3 OH297787 0.422 1.604 0.521 0.1588 -0.4298 -0.0816 13738TIP3 H197788 0.353 1.662 0.552 -1.7250 -1.9299 -1.1773 13738TIP3 H297789 0.400 1.589 0.429 0.3905 -2.9943 0.2074 13739TIP3 OH297790 9.675 2.731 10.669 0.2292 0.2741 0.1923 13739TIP3 H197791 9.720 2.790 10.729 1.6233 0.0891 -0.6257 13739TIP3 H297792 9.714 2.645 10.687 -0.8621 -0.1802 0.4764 13740TIP3 OH297793 6.894 2.488 1.220 -0.4114 0.8098 -0.0495 13740TIP3 H197794 6.847 2.548 1.162 -0.1831 1.5264 0.5014 13740TIP3 H297795 6.987 2.510 1.208 -0.1301 -0.8356 -1.4050 13741TIP3 OH297796 9.413 4.736 9.521 -0.3686 0.4213 0.0033 13741TIP3 H197797 9.368 4.819 9.538 -2.6317 -0.5628 -0.7455 13741TIP3 H297798 9.506 4.757 9.528 -0.9084 2.4734 2.1618 13742TIP3 OH297799 5.616 3.109 11.192 0.1626 0.1092 -0.0775 13742TIP3 H197800 5.572 3.024 11.200 0.7951 -0.2353 -0.1698 13742TIP3 H297801 5.635 3.134 11.283 0.9047 -0.3507 -0.1004 13743TIP3 OH297802 6.848 7.045 10.002 -0.0361 -0.2086 -0.1466 13743TIP3 H197803 6.795 7.114 9.963 0.1308 0.1417 0.2395 13743TIP3 H297804 6.818 7.040 10.093 0.1452 -0.4495 -0.0987 13744TIP3 OH297805 7.056 0.707 12.539 0.2546 -0.0068 0.4132 13744TIP3 H197806 7.067 0.619 12.504 -0.4164 -0.5054 1.3948 13744TIP3 H297807 7.140 0.728 12.579 0.7719 0.2570 -0.7664 13745TIP3 OH297808 5.768 9.257 12.675 0.0626 0.7091 0.2652 13745TIP3 H197809 5.815 9.227 12.752 0.0281 0.3217 0.1384 13745TIP3 H297810 5.696 9.194 12.666 -0.0634 0.8850 0.0498 13746TIP3 OH297811 2.095 9.238 9.186 -0.9816 0.0730 0.2560 13746TIP3 H197812 2.058 9.159 9.225 -0.1432 -0.0048 0.9428 13746TIP3 H297813 2.107 9.216 9.094 -0.3715 -0.7633 0.5182 13747TIP3 OH297814 7.712 6.724 2.913 -0.2279 -0.6471 -0.0283 13747TIP3 H197815 7.775 6.700 2.981 -3.0637 0.1303 3.1568 13747TIP3 H297816 7.701 6.819 2.923 -1.9434 -0.7714 -0.4194 13748TIP3 OH297817 10.412 10.730 8.597 0.4753 0.3292 0.0949 13748TIP3 H197818 10.360 10.811 8.598 1.5251 1.1571 -2.3934 13748TIP3 H297819 10.352 10.662 8.626 -1.4128 1.5386 -0.8012 13749TIP3 OH297820 8.764 10.355 8.248 -0.1214 0.2050 0.2211 13749TIP3 H197821 8.674 10.328 8.261 0.5602 -2.9643 -0.8164 13749TIP3 H297822 8.809 10.331 8.329 0.1448 0.0095 0.0183 13750TIP3 OH297823 0.578 4.062 9.270 -0.0209 -0.4332 -0.4599 13750TIP3 H197824 0.646 4.068 9.337 -0.5613 1.8668 -0.0235 13750TIP3 H297825 0.517 3.997 9.304 0.4514 -0.3492 0.5863 13751TIP3 OH297826 7.519 7.538 11.049 -0.2852 0.5373 0.3284 13751TIP3 H197827 7.481 7.609 11.102 0.5802 1.3240 -0.0749 13751TIP3 H297828 7.555 7.477 11.113 0.8852 1.5568 0.6802 13752TIP3 OH297829 11.412 6.519 9.754 0.1976 0.4548 -0.3390 13752TIP3 H197830 11.422 6.567 9.836 1.4904 1.7594 -1.2055 13752TIP3 H297831 11.501 6.514 9.718 -0.0760 -1.5935 -0.8641 13753TIP3 OH297832 10.577 0.211 12.824 -0.2059 0.2526 0.3211 13753TIP3 H197833 10.554 0.170 12.908 1.3767 1.7236 1.5571 13753TIP3 H297834 10.641 0.151 12.785 -0.3897 -0.0797 0.5276 13754TIP3 OH297835 8.147 5.793 11.853 -0.5655 -0.2075 -0.7673 13754TIP3 H197836 8.109 5.801 11.765 0.8008 1.3950 -1.2545 13754TIP3 H297837 8.241 5.788 11.838 -0.1801 1.7763 0.6539 13755TIP3 OH297838 3.389 7.931 10.231 -0.3955 0.2978 0.0153 13755TIP3 H197839 3.428 7.848 10.203 2.6094 2.0407 -1.4084 13755TIP3 H297840 3.432 7.950 10.315 0.3613 1.2771 -0.5791 13756TIP3 OH297841 10.042 5.189 0.510 -0.3215 -0.2062 -0.9387 13756TIP3 H197842 10.067 5.272 0.471 2.0559 0.2472 1.3005 13756TIP3 H297843 10.004 5.212 0.595 -1.2314 -1.3419 -1.0044 13757TIP3 OH297844 9.581 1.891 0.799 -0.0387 -0.2387 0.3253 13757TIP3 H197845 9.612 1.949 0.730 2.7585 -1.6426 0.2630 13757TIP3 H297846 9.503 1.849 0.762 -1.3235 2.3141 -0.1417 13758TIP3 OH297847 1.787 9.756 11.959 -0.9817 -0.0574 0.2910 13758TIP3 H197848 1.763 9.664 11.958 -1.0387 -0.0696 -1.6307 13758TIP3 H297849 1.857 9.764 11.893 -1.9832 1.4827 -0.6620 13759TIP3 OH297850 3.153 10.952 10.717 -0.0652 0.1529 0.5709 13759TIP3 H197851 3.113 10.983 10.636 2.0981 1.5159 -0.0521 13759TIP3 H297852 3.117 10.864 10.729 -0.9567 0.1765 -1.4831 13760TIP3 OH297853 9.663 1.537 10.059 -0.8205 -0.1262 0.0457 13760TIP3 H197854 9.593 1.473 10.073 -0.8085 -0.8218 -2.6143 13760TIP3 H297855 9.707 1.542 10.144 -2.7713 -1.2270 1.2250 13761TIP3 OH297856 6.947 10.061 3.414 -0.6742 0.5673 -0.2570 13761TIP3 H197857 6.926 10.138 3.467 2.4337 1.0157 0.5237 13761TIP3 H297858 6.960 9.991 3.477 -0.0607 0.3161 -0.6487 13762TIP3 OH297859 3.061 7.685 2.791 0.0010 -0.6544 -0.3796 13762TIP3 H197860 2.981 7.642 2.822 1.4229 -1.7820 1.9030 13762TIP3 H297861 3.090 7.632 2.717 0.5267 -2.3729 1.0144 13763TIP3 OH297862 1.247 1.163 12.920 0.4164 -0.2307 -0.0794 13763TIP3 H197863 1.182 1.158 12.990 -0.1901 -1.5765 -0.6998 13763TIP3 H297864 1.330 1.177 12.965 -0.1080 0.0222 0.8267 13764TIP3 OH297865 3.310 3.528 9.987 0.2452 0.2972 0.0385 13764TIP3 H197866 3.236 3.480 9.950 1.0594 -0.3871 -0.7751 13764TIP3 H297867 3.284 3.620 9.983 -1.5111 -0.0525 1.9816 13765TIP3 OH297868 0.015 3.348 11.312 -0.0448 -0.0933 -0.7279 13765TIP3 H197869 -0.047 3.322 11.381 0.2497 -1.0484 -0.8059 13765TIP3 H297870 0.079 3.277 11.311 1.4139 1.1834 -0.2294 13766TIP3 OH297871 0.380 10.460 3.680 0.1520 -0.7017 0.0268 13766TIP3 H197872 0.475 10.464 3.667 0.4815 -0.4677 2.1502 13766TIP3 H297873 0.355 10.550 3.701 -0.0088 -1.2175 2.3479 13767TIP3 OH297874 1.497 1.443 10.145 -0.6794 -0.2740 0.4404 13767TIP3 H197875 1.583 1.405 10.126 0.0988 1.3576 0.4911 13767TIP3 H297876 1.456 1.381 10.206 0.5553 -0.9699 0.6016 13768TIP3 OH297877 1.358 9.227 9.998 0.2615 0.1005 0.7586 13768TIP3 H197878 1.338 9.137 9.974 0.0687 0.6906 -1.5407 13768TIP3 H297879 1.432 9.251 9.942 -0.1255 1.5841 0.8510 13769TIP3 OH297880 4.141 0.896 4.522 0.7381 0.6573 -0.0151 13769TIP3 H197881 4.158 0.889 4.616 -2.0323 3.0786 0.7881 13769TIP3 H297882 4.122 0.806 4.494 1.2617 -0.0531 1.7820 13770TIP3 OH297883 6.664 0.751 10.933 0.4703 0.0568 0.2037 13770TIP3 H197884 6.589 0.747 10.992 0.9238 -2.2845 0.7411 13770TIP3 H297885 6.726 0.809 10.976 -1.2109 2.6023 -0.5786 13771TIP3 OH297886 11.524 4.747 12.701 -0.7321 -0.6605 0.6462 13771TIP3 H197887 11.617 4.751 12.726 0.0258 -0.6532 -1.8761 13771TIP3 H297888 11.487 4.680 12.758 1.3599 -2.2375 0.2767 13772TIP3 OH297889 9.040 7.781 10.632 0.2429 0.6632 -0.6112 13772TIP3 H197890 9.060 7.857 10.687 -0.2493 0.2737 0.1330 13772TIP3 H297891 9.011 7.714 10.694 -1.2319 0.5104 -1.4290 13773TIP3 OH297892 10.037 2.173 8.919 -0.0871 0.3471 0.4531 13773TIP3 H197893 9.981 2.122 8.860 0.1242 -1.2978 1.5817 13773TIP3 H297894 10.125 2.162 8.884 -0.3488 2.5983 -1.0883 13774TIP3 OH297895 11.257 7.854 3.273 -0.2231 0.0184 -0.1276 13774TIP3 H197896 11.289 7.872 3.184 -1.4637 0.8061 -0.4469 13774TIP3 H297897 11.199 7.779 3.262 1.0023 -1.0391 0.3521 13775TIP3 OH297898 10.365 5.302 12.867 0.3350 -0.2646 -0.3662 13775TIP3 H197899 10.279 5.336 12.844 0.7838 0.8527 -0.4382 13775TIP3 H297900 10.380 5.333 12.957 0.1297 -1.5451 0.1311 13776TIP3 OH297901 0.594 8.080 0.543 -0.2514 0.4649 -0.2409 13776TIP3 H197902 0.636 8.016 0.486 -0.0998 0.2698 0.0854 13776TIP3 H297903 0.662 8.101 0.608 -0.0050 1.5838 -0.8336 13777TIP3 OH297904 11.227 8.390 12.826 0.6441 -0.1810 0.6255 13777TIP3 H197905 11.171 8.340 12.885 -1.7418 -1.8709 -2.7130 13777TIP3 H297906 11.175 8.467 12.802 -0.0714 -1.3001 -1.8023 13778TIP3 OH297907 8.525 7.954 10.334 0.5764 0.8843 -0.0141 13778TIP3 H197908 8.550 7.874 10.380 -1.8558 1.4573 2.6038 13778TIP3 H297909 8.583 8.021 10.369 1.3211 0.6608 -0.7737 13779TIP3 OH297910 11.619 5.893 10.101 0.0855 -0.9586 0.3890 13779TIP3 H197911 11.526 5.868 10.108 -0.2710 0.6515 2.7735 13779TIP3 H297912 11.643 5.918 10.190 1.8955 1.7351 -0.7262 13780TIP3 OH297913 3.801 7.607 8.838 0.5665 0.5952 0.0341 13780TIP3 H197914 3.745 7.614 8.915 -1.0159 -0.1662 -0.9810 13780TIP3 H297915 3.763 7.669 8.775 1.2814 0.5643 -0.4377 13781TIP3 OH297916 9.519 7.085 10.279 0.9303 -0.2016 -0.1162 13781TIP3 H197917 9.609 7.109 10.254 0.9132 -0.8563 -0.8680 13781TIP3 H297918 9.464 7.149 10.233 0.9806 -0.2810 -0.2877 13782TIP3 OH297919 7.558 1.960 10.443 0.1774 -0.4657 -0.3275 13782TIP3 H197920 7.552 2.009 10.362 -0.5072 -0.8010 -0.4870 13782TIP3 H297921 7.608 1.882 10.420 3.1206 1.0613 0.3882 13783TIP3 OH297922 7.274 1.924 10.837 0.3383 -0.2090 -0.1243 13783TIP3 H197923 7.212 1.854 10.816 -0.0476 -0.0062 0.3350 13783TIP3 H297924 7.222 2.004 10.831 0.6650 -0.0014 -0.1707 13784TIP3 OH297925 6.664 1.229 12.313 0.8887 -0.5123 0.8375 13784TIP3 H197926 6.629 1.301 12.366 0.5952 -1.3669 1.8450 13784TIP3 H297927 6.724 1.271 12.252 0.5742 0.6108 1.2721 13785TIP3 OH297928 10.471 4.999 2.067 -0.5030 0.6262 0.1818 13785TIP3 H197929 10.440 4.915 2.101 0.0781 0.8166 1.2180 13785TIP3 H297930 10.396 5.057 2.073 -0.8651 0.2298 -0.3963 13786TIP3 OH297931 0.222 11.288 11.608 0.5195 -0.3257 -0.1976 13786TIP3 H197932 0.168 11.253 11.537 -1.4120 -0.6622 1.3640 13786TIP3 H297933 0.245 11.376 11.579 -1.9720 0.3219 -0.3825 13787TIP3 OH297934 1.789 2.405 9.438 0.8461 -0.6052 0.3148 13787TIP3 H197935 1.818 2.320 9.471 -0.5836 -1.1386 0.2799 13787TIP3 H297936 1.794 2.463 9.514 0.1058 -1.1843 0.8229 13788TIP3 OH297937 4.882 6.809 9.498 0.1048 0.0177 0.5108 13788TIP3 H197938 4.873 6.904 9.500 -2.6746 -0.1033 -1.3988 13788TIP3 H297939 4.934 6.791 9.420 -0.6753 -0.0647 0.0015 13789TIP3 OH297940 11.428 9.449 2.981 0.4869 0.2818 -1.0477 13789TIP3 H197941 11.339 9.469 2.953 0.2085 -0.7895 -0.9869 13789TIP3 H297942 11.422 9.440 3.076 0.7506 0.6614 -0.9967 13790TIP3 OH297943 5.741 9.567 8.897 0.0965 -0.6052 0.4339 13790TIP3 H197944 5.688 9.646 8.882 -0.0337 -0.3186 2.1468 13790TIP3 H297945 5.682 9.494 8.879 0.3110 -0.3521 -1.4859 13791TIP3 OH297946 5.232 9.502 10.396 -0.4723 -0.6415 0.0685 13791TIP3 H197947 5.145 9.517 10.361 0.6920 -1.0148 -3.4424 13791TIP3 H297948 5.265 9.590 10.417 -0.4325 -0.0652 -2.1571 13792TIP3 OH297949 2.691 10.751 1.502 -0.3292 0.0744 -0.2246 13792TIP3 H197950 2.668 10.829 1.452 3.8075 0.4181 -1.9989 13792TIP3 H297951 2.749 10.784 1.571 1.0897 -1.3064 -0.6982 13793TIP3 OH297952 0.447 6.616 1.681 -0.4188 -0.2589 -0.0887 13793TIP3 H197953 0.507 6.684 1.712 -1.0497 0.0290 0.5262 13793TIP3 H297954 0.360 6.647 1.707 -0.6663 -1.6125 0.7859 13794TIP3 OH297955 3.861 7.780 9.909 -0.7179 0.3421 -0.2997 13794TIP3 H197956 3.809 7.835 9.966 0.9193 -0.5027 2.1780 13794TIP3 H297957 3.839 7.690 9.935 -0.0979 -0.0720 -1.1595 13795TIP3 OH297958 7.030 10.006 0.341 0.1494 0.0495 0.0091 13795TIP3 H197959 7.000 9.964 0.260 0.2651 -1.8411 0.8942 13795TIP3 H297960 6.960 9.988 0.404 1.3711 -1.0871 1.0890 13796TIP3 OH297961 5.414 5.834 4.007 -0.4051 -0.5115 0.3054 13796TIP3 H197962 5.347 5.766 4.003 -0.6547 -0.2097 -1.2685 13796TIP3 H297963 5.450 5.837 3.919 -0.4228 1.4237 0.3364 13797TIP3 OH297964 0.284 6.472 2.050 0.8751 0.1878 -0.0043 13797TIP3 H197965 0.322 6.411 1.987 -0.9520 -1.5809 0.5189 13797TIP3 H297966 0.316 6.442 2.135 -0.4164 -0.3573 0.2995 13798TIP3 OH297967 4.169 3.605 11.575 -0.2999 -0.3254 -0.3956 13798TIP3 H197968 4.078 3.636 11.572 -0.1287 0.2320 -0.0883 13798TIP3 H297969 4.221 3.685 11.569 0.1632 -0.5804 0.1377 13799TIP3 OH297970 2.600 10.986 9.603 0.4993 -0.0617 -0.3183 13799TIP3 H197971 2.514 10.986 9.560 -0.0508 -0.8691 0.7258 13799TIP3 H297972 2.638 11.071 9.580 -0.1295 -0.1093 -1.6510 13800TIP3 OH297973 5.277 10.888 11.475 -1.2053 -0.5813 0.1793 13800TIP3 H197974 5.265 10.843 11.559 -1.2277 -1.2969 -0.2014 13800TIP3 H297975 5.221 10.841 11.414 0.4010 -1.4289 -0.7177 13801TIP3 OH297976 7.664 11.056 9.397 -0.2011 0.1465 0.3905 13801TIP3 H197977 7.649 11.085 9.487 -1.1221 0.1871 0.2309 13801TIP3 H297978 7.602 10.985 9.384 -1.0910 1.0799 -0.6666 13802TIP3 OH297979 10.462 5.473 9.034 -0.5658 0.0946 -0.0166 13802TIP3 H197980 10.536 5.518 9.073 -0.7159 2.1569 -1.9535 13802TIP3 H297981 10.474 5.482 8.940 -2.0095 -1.6921 -0.4397 13803TIP3 OH297982 1.057 7.091 10.197 -0.2414 -0.0295 -0.2104 13803TIP3 H197983 1.048 7.091 10.292 -1.3093 2.7587 -0.2196 13803TIP3 H297984 1.151 7.092 10.181 -0.0528 0.8733 0.8746 13804TIP3 OH297985 2.115 1.364 2.090 -0.1907 -0.0920 -0.5339 13804TIP3 H197986 2.208 1.343 2.099 -0.1248 0.0385 -0.8827 13804TIP3 H297987 2.102 1.372 1.996 0.0144 2.3362 -0.4171 13805TIP3 OH297988 3.543 8.779 11.440 -0.0058 0.0172 -0.2180 13805TIP3 H197989 3.449 8.766 11.435 -0.1554 1.1652 -0.5863 13805TIP3 H297990 3.560 8.792 11.534 0.1686 -2.7066 0.1892 13806TIP3 OH297991 1.321 6.215 1.707 0.6656 0.0588 -0.1909 13806TIP3 H197992 1.248 6.188 1.763 0.3452 -0.9204 -1.0346 13806TIP3 H297993 1.398 6.208 1.762 0.4971 -1.8973 -0.1376 13807TIP3 OH297994 4.088 0.804 12.313 -0.1257 -0.1684 0.7439 13807TIP3 H197995 4.031 0.873 12.278 -0.2756 -0.4570 0.4114 13807TIP3 H297996 4.148 0.850 12.372 0.1225 0.3304 0.1127 13808TIP3 OH297997 9.655 11.306 9.910 -0.0869 0.0179 -0.3047 13808TIP3 H197998 9.711 11.307 9.833 0.6075 0.6268 0.1937 13808TIP3 H297999 9.713 11.281 9.982 -0.7672 -0.7575 0.0006 13809TIP3 OH298000 8.787 9.899 12.300 -0.3229 -0.4738 -0.1114 13809TIP3 H198001 8.719 9.887 12.366 0.5896 1.0720 1.1901 13809TIP3 H298002 8.740 9.925 12.221 -1.4286 -2.2543 -0.0839 13810TIP3 OH298003 4.053 5.026 11.097 -0.1425 -1.3853 -0.5725 13810TIP3 H198004 4.087 5.106 11.057 -2.5030 -0.4038 -0.8137 13810TIP3 H298005 4.052 4.962 11.026 -1.4080 -0.5759 -1.3237 13811TIP3 OH298006 11.458 2.696 11.333 -0.2466 0.2128 -0.2829 13811TIP3 H198007 11.480 2.691 11.426 -2.1660 0.8208 0.2426 13811TIP3 H298008 11.450 2.605 11.305 -2.1661 -0.0164 0.8240 13812TIP3 OH298009 6.146 5.053 1.480 -0.2682 0.1153 -0.2528 13812TIP3 H198010 6.225 5.020 1.436 0.2816 0.8476 0.1600 13812TIP3 H298011 6.086 4.979 1.480 0.4467 -0.4789 -0.5208 13813TIP3 OH298012 4.787 10.481 9.768 0.5388 0.5736 0.1427 13813TIP3 H198013 4.874 10.445 9.782 0.2559 -0.7012 -1.1725 13813TIP3 H298014 4.741 10.415 9.716 -1.2102 1.2231 0.7575 13814TIP3 OH298015 9.107 9.457 3.765 -0.0985 -0.1024 0.3582 13814TIP3 H198016 9.012 9.446 3.756 0.0275 -0.2534 -0.9938 13814TIP3 H298017 9.144 9.376 3.731 0.5643 0.9438 -1.5982 13815TIP3 OH298018 2.515 8.481 8.668 -0.4643 -0.3702 0.3318 13815TIP3 H198019 2.489 8.571 8.646 -1.2457 -0.6773 -0.0067 13815TIP3 H298020 2.435 8.429 8.658 0.2473 -1.3161 -0.6164 13816TIP3 OH298021 9.840 7.795 12.609 0.2831 0.5898 0.4894 13816TIP3 H198022 9.807 7.882 12.634 0.2748 1.2364 -1.5248 13816TIP3 H298023 9.767 7.754 12.562 1.7065 1.5299 -2.8984 13817TIP3 OH298024 0.355 11.643 13.541 0.1711 -0.3829 -0.0994 13817TIP3 H198025 0.373 11.559 13.582 1.0210 -1.9666 -3.3978 13817TIP3 H298026 0.273 11.672 13.581 0.6821 -1.9410 2.2668 13818TIP3 OH298027 10.352 6.556 11.914 0.1472 0.3693 0.5755 13818TIP3 H198028 10.393 6.502 11.847 -0.0340 1.5343 -0.5077 13818TIP3 H298029 10.364 6.506 11.995 -0.0679 -1.2979 -0.3723 13819TIP3 OH298030 8.105 10.475 10.344 0.4828 -0.3900 -0.0590 13819TIP3 H198031 8.011 10.496 10.344 0.0908 -1.9865 0.8182 13819TIP3 H298032 8.136 10.506 10.259 -1.1017 -0.9298 -0.8828 13820TIP3 OH298033 11.285 9.240 0.345 0.7044 0.0425 0.2925 13820TIP3 H198034 11.221 9.194 0.399 -1.3581 0.8091 -1.3842 13820TIP3 H298035 11.364 9.186 0.350 -0.7717 -2.2171 0.5348 13821TIP3 OH298036 0.533 1.918 1.720 0.7330 0.5192 0.0912 13821TIP3 H198037 0.615 1.950 1.759 0.7643 0.8309 -0.2196 13821TIP3 H298038 0.501 1.853 1.781 1.0054 0.6931 0.4228 13822TIP3 OH298039 0.655 6.894 11.218 -0.1713 -0.1136 0.2935 13822TIP3 H198040 0.630 6.873 11.129 -0.3670 0.0972 0.2963 13822TIP3 H298041 0.572 6.900 11.266 -0.1293 0.6640 0.2865 13823TIP3 OH298042 2.962 3.249 2.876 -0.0262 -0.3125 0.0709 13823TIP3 H198043 3.052 3.265 2.847 -0.7492 0.5160 -1.8829 13823TIP3 H298044 2.938 3.327 2.925 -1.0043 1.4703 -2.9851 13824TIP3 OH298045 2.906 8.919 10.568 0.8685 0.6170 0.5924 13824TIP3 H198046 2.933 9.011 10.568 1.8522 0.3747 -1.1045 13824TIP3 H298047 2.902 8.895 10.661 0.4941 2.3768 1.0740 13825TIP3 OH298048 2.157 9.480 1.920 0.6232 0.0064 -0.1109 13825TIP3 H198049 2.067 9.507 1.939 1.5935 3.7950 -0.1013 13825TIP3 H298050 2.155 9.458 1.827 -0.5573 -1.4690 0.2185 13826TIP3 OH298051 4.172 6.858 10.827 -0.0437 0.3016 0.8447 13826TIP3 H198052 4.177 6.952 10.807 1.5949 -0.0190 -0.5237 13826TIP3 H298053 4.264 6.831 10.834 -0.4233 -1.4952 -0.4482 13827TIP3 OH298054 10.981 6.076 12.099 -1.0567 -0.0318 0.0548 13827TIP3 H198055 11.000 6.064 12.192 -1.4169 -0.4391 0.0830 13827TIP3 H298056 11.004 6.167 12.081 -1.4121 0.1827 0.6520 13828TIP3 OH298057 8.231 0.666 11.085 0.4874 0.1889 -0.1706 13828TIP3 H198058 8.246 0.710 11.000 0.2158 -1.0386 -0.8738 13828TIP3 H298059 8.146 0.623 11.074 -0.2983 1.2728 1.2908 13829TIP3 OH298060 10.300 7.750 8.803 0.0241 -0.0377 -0.1204 13829TIP3 H198061 10.208 7.727 8.812 0.0626 0.1341 0.8096 13829TIP3 H298062 10.301 7.822 8.740 -0.2629 -1.3668 -1.6980 13830TIP3 OH298063 0.216 6.562 10.031 -0.1023 0.2946 -0.2335 13830TIP3 H198064 0.281 6.575 9.961 0.0536 2.7810 0.3021 13830TIP3 H298065 0.134 6.596 9.994 -0.6406 -0.8397 -0.1252 13831TIP3 OH298066 6.375 1.408 0.565 0.0701 -0.2342 0.1152 13831TIP3 H198067 6.451 1.353 0.584 -0.4708 -0.2487 2.5038 13831TIP3 H298068 6.410 1.496 0.557 0.5523 -0.4903 -0.7233 13832TIP3 OH298069 4.897 1.941 0.894 0.0489 0.0523 0.7212 13832TIP3 H198070 4.970 1.879 0.894 -0.3191 -0.6137 -3.2377 13832TIP3 H298071 4.939 2.027 0.900 0.9056 -0.3917 1.3610 13833TIP3 OH298072 1.555 7.504 12.070 0.4039 0.1079 0.3345 13833TIP3 H198073 1.595 7.430 12.116 -0.6632 -0.1040 0.9472 13833TIP3 H298074 1.576 7.489 11.978 2.0736 0.2288 0.6683 13834TIP3 OH298075 7.385 4.744 10.818 -0.5009 0.2985 0.2268 13834TIP3 H198076 7.383 4.660 10.772 2.8352 0.8370 -1.2040 13834TIP3 H298077 7.315 4.795 10.778 -1.4384 -1.2053 -0.1243 13835TIP3 OH298078 2.774 10.284 10.334 -0.4094 0.2185 -0.2392 13835TIP3 H198079 2.755 10.230 10.257 -1.1588 2.1821 -1.5131 13835TIP3 H298080 2.792 10.221 10.404 -2.9806 -1.7348 -1.1742 13836TIP3 OH298081 1.984 10.241 12.860 -0.6243 0.9333 0.1636 13836TIP3 H198082 1.929 10.246 12.938 1.4420 -0.2276 1.7981 13836TIP3 H298083 2.019 10.152 12.861 0.8090 1.4337 -1.1107 13837TIP3 OH298084 7.243 3.080 11.862 -0.0328 -0.4476 0.5350 13837TIP3 H198085 7.180 3.042 11.802 0.5119 0.1994 -0.4704 13837TIP3 H298086 7.190 3.135 11.920 -0.3428 0.7076 -0.7884 13838TIP3 OH298087 6.796 7.046 3.815 -0.1793 -0.0986 -0.0114 13838TIP3 H198088 6.725 7.010 3.762 -0.7003 1.6456 -0.5733 13838TIP3 H298089 6.779 7.140 3.818 0.5471 0.0290 2.2208 13839TIP3 OH298090 10.052 7.709 1.617 -0.2669 -0.9729 -0.5570 13839TIP3 H198091 10.091 7.785 1.575 0.6710 -1.7717 -1.2073 13839TIP3 H298092 9.994 7.744 1.684 -1.3413 0.3257 -2.1219 13840TIP3 OH298093 3.001 7.287 0.514 0.0906 -0.2647 0.3014 13840TIP3 H198094 3.085 7.332 0.525 1.0151 -1.7804 -0.2041 13840TIP3 H298095 2.978 7.258 0.602 -0.1297 0.5132 0.5092 13841TIP3 OH298096 1.128 8.130 9.821 -0.1603 -0.3585 0.0771 13841TIP3 H198097 1.085 8.072 9.883 1.4797 -2.0008 -0.2387 13841TIP3 H298098 1.221 8.121 9.841 0.3781 -0.5512 -2.2650 13842TIP3 OH298099 7.942 5.292 9.704 -0.3465 0.0175 -0.2964 13842TIP3 H198100 7.935 5.371 9.758 1.4192 1.5640 -2.1669 13842TIP3 H298101 7.938 5.219 9.767 -3.0360 1.4639 1.4130 13843TIP3 OH298102 0.151 2.498 8.634 -0.2581 -0.3227 -0.7427 13843TIP3 H198103 0.228 2.553 8.621 -0.3223 -0.0328 0.0629 13843TIP3 H298104 0.184 2.418 8.675 -0.5541 0.4314 1.0634 13844TIP3 OH298105 8.473 9.204 11.694 0.0803 0.3430 0.8002 13844TIP3 H198106 8.420 9.219 11.616 0.8852 0.6836 0.3174 13844TIP3 H298107 8.409 9.195 11.765 -0.6502 0.1331 0.1274 13845TIP3 OH298108 0.720 2.512 10.458 -0.5588 0.2183 -0.0938 13845TIP3 H198109 0.786 2.568 10.499 0.5929 1.1622 -2.9452 13845TIP3 H298110 0.742 2.424 10.489 0.6942 0.7801 0.7185 13846TIP3 OH298111 7.093 7.455 0.083 -0.4464 -0.3378 0.1039 13846TIP3 H198112 7.123 7.536 0.123 0.5175 -0.8784 0.4983 13846TIP3 H298113 7.133 7.386 0.135 0.8411 -1.0786 -1.7666 13847TIP3 OH298114 2.150 3.553 1.188 0.2221 0.5536 0.4989 13847TIP3 H198115 2.243 3.531 1.179 -0.0538 -0.5638 0.3518 13847TIP3 H298116 2.135 3.556 1.282 -0.2372 -2.1282 0.5680 13848TIP3 OH298117 11.601 3.484 1.854 0.4015 0.1360 -0.5584 13848TIP3 H198118 11.604 3.476 1.949 -0.1627 -2.2419 -0.6624 13848TIP3 H298119 11.581 3.395 1.823 -1.4406 1.2092 -2.8037 13849TIP3 OH298120 8.585 10.071 2.728 0.2760 0.2156 -0.0909 13849TIP3 H198121 8.557 10.012 2.798 -1.3023 1.2307 0.1832 13849TIP3 H298122 8.509 10.078 2.671 1.4356 -0.3392 -1.7552 13850TIP3 OH298123 0.055 8.629 1.713 -0.2025 -0.5882 -0.1533 13850TIP3 H198124 0.033 8.591 1.798 0.9424 -1.4992 -0.2193 13850TIP3 H298125 0.047 8.555 1.652 0.3968 -0.3120 -0.5759 13851TIP3 OH298126 11.164 9.713 9.898 -0.7271 0.6502 -0.2509 13851TIP3 H198127 11.195 9.643 9.840 2.3198 -1.0893 3.0514 13851TIP3 H298128 11.091 9.674 9.946 2.1526 -1.4236 2.9866 13852TIP3 OH298129 6.658 5.224 10.771 0.5016 -0.1845 0.0060 13852TIP3 H198130 6.688 5.314 10.766 0.3055 -0.1760 -1.7488 13852TIP3 H298131 6.703 5.187 10.846 1.8305 0.9212 -0.2181 13853TIP3 OH298132 3.794 5.867 10.400 -0.1360 0.0115 -0.5004 13853TIP3 H198133 3.709 5.828 10.381 -0.9453 1.9450 -1.0863 13853TIP3 H298134 3.798 5.870 10.496 -1.1408 0.6984 -0.4639 13854TIP3 OH298135 1.145 1.284 10.328 0.9605 0.1453 -1.3851 13854TIP3 H198136 1.210 1.242 10.272 -0.4975 -2.1759 -1.4791 13854TIP3 H298137 1.142 1.230 10.406 -0.0260 0.9002 -0.8728 13855TIP3 OH298138 1.292 1.406 10.597 -0.0406 0.5262 -0.3360 13855TIP3 H198139 1.368 1.464 10.590 0.5304 -0.0652 0.7800 13855TIP3 H298140 1.229 1.455 10.650 -1.4423 1.9838 -3.1062 13856TIP3 OH298141 1.146 3.396 1.690 -0.4702 -0.6363 -0.4977 13856TIP3 H198142 1.079 3.442 1.639 0.7951 -0.3383 -1.9440 13856TIP3 H298143 1.178 3.328 1.632 1.2842 -0.0437 -0.2934 13857TIP3 OH298144 2.088 10.765 0.161 0.4970 0.1595 -0.1065 13857TIP3 H198145 2.008 10.784 0.210 0.2804 -0.7752 -0.0851 13857TIP3 H298146 2.065 10.782 0.070 0.4424 0.4131 -0.0468 13858TIP3 OH298147 6.257 6.065 10.852 -0.6048 -0.0878 0.3334 13858TIP3 H198148 6.175 6.114 10.844 -0.4483 0.5968 2.3851 13858TIP3 H298149 6.317 6.107 10.791 -1.6810 -0.4598 -1.0370 13859TIP3 OH298150 2.051 6.610 9.414 0.5768 0.0943 0.5644 13859TIP3 H198151 2.090 6.628 9.329 -0.9095 -2.0093 -0.6801 13859TIP3 H298152 1.964 6.651 9.410 0.3235 -0.3923 0.8472 13860TIP3 OH298153 4.274 5.112 1.565 0.5407 0.4592 0.0868 13860TIP3 H198154 4.365 5.099 1.592 0.2826 -0.7218 0.4430 13860TIP3 H298155 4.277 5.116 1.470 0.8533 -0.7387 0.0273 13861TIP3 OH298156 2.847 5.829 4.206 -0.1711 -0.0109 -0.3461 13861TIP3 H198157 2.781 5.898 4.209 0.8759 1.1121 -1.5009 13861TIP3 H298158 2.870 5.814 4.298 -0.3427 1.3022 -0.0611 13862TIP3 OH298159 8.925 11.222 8.891 0.0321 -0.1573 -0.0660 13862TIP3 H198160 8.990 11.282 8.853 -0.0144 0.5715 0.9643 13862TIP3 H298161 8.877 11.189 8.815 0.0909 1.0744 -0.6826 13863TIP3 OH298162 11.510 1.832 0.191 0.0443 0.5005 -0.6313 13863TIP3 H198163 11.580 1.829 0.257 -0.5931 3.6681 0.4033 13863TIP3 H298164 11.508 1.924 0.164 -1.6163 -0.1663 -3.0354 13864TIP3 OH298165 5.263 2.130 0.475 -0.3516 -0.2787 0.6611 13864TIP3 H198166 5.357 2.125 0.459 0.5079 4.4139 2.4323 13864TIP3 H298167 5.254 2.115 0.569 -0.8140 2.0241 1.0596 13865TIP3 OH298168 1.218 6.994 11.003 -0.2078 -0.2762 -0.1375 13865TIP3 H198169 1.213 6.961 11.093 -0.3028 -1.5077 -0.5657 13865TIP3 H298170 1.311 6.997 10.983 -0.2112 -0.8330 -0.2684 13866TIP3 OH298171 0.075 6.149 9.918 0.1557 -0.2388 0.3156 13866TIP3 H198172 0.060 6.097 9.839 0.7413 -0.7954 0.5568 13866TIP3 H298173 0.023 6.105 9.986 -1.0664 0.7603 0.0639 13867TIP3 OH298174 8.628 1.646 9.748 0.4446 0.4630 0.0038 13867TIP3 H198175 8.585 1.636 9.833 -1.1713 -0.7888 -0.8823 13867TIP3 H298176 8.609 1.736 9.722 0.8264 0.8103 0.8969 13868TIP3 OH298177 3.239 6.733 10.088 0.3543 0.0584 0.3592 13868TIP3 H198178 3.153 6.769 10.107 0.0541 -1.1896 1.5246 13868TIP3 H298179 3.228 6.638 10.094 1.6599 -0.1494 -0.1273 13869TIP3 OH298180 10.050 2.412 10.870 -0.1968 -0.4850 -0.1527 13869TIP3 H198181 10.057 2.369 10.955 -0.1130 0.6413 0.4372 13869TIP3 H298182 10.118 2.372 10.816 0.3457 -0.5881 0.6007 13870TIP3 OH298183 10.669 10.676 8.713 -0.0510 -0.2310 -0.2951 13870TIP3 H198184 10.686 10.609 8.647 -1.2201 -1.8196 0.9299 13870TIP3 H298185 10.589 10.720 8.683 -1.4092 -1.9095 0.6992 13871TIP3 OH298186 7.649 8.915 0.199 0.4435 0.3099 0.6303 13871TIP3 H198187 7.724 8.953 0.244 1.3958 -0.5787 -0.1455 13871TIP3 H298188 7.577 8.921 0.262 0.9884 1.7677 1.1536 13872TIP3 OH298189 6.480 11.502 9.450 0.6251 0.1654 -0.1314 13872TIP3 H198190 6.457 11.412 9.472 -1.9379 0.9140 0.6857 13872TIP3 H298191 6.433 11.519 9.368 3.3740 -0.0352 -1.8541 13873TIP3 OH298192 1.781 4.034 3.450 0.2005 -0.0112 -0.4306 13873TIP3 H198193 1.700 4.072 3.483 1.1263 -0.8037 3.2851 13873TIP3 H298194 1.848 4.099 3.471 0.7063 0.1975 -2.5195 13874TIP3 OH298195 1.448 3.591 4.289 -0.0125 -0.1813 -0.5752 13874TIP3 H198196 1.534 3.628 4.306 -1.2213 1.6178 2.5064 13874TIP3 H298197 1.440 3.592 4.193 2.7065 1.1878 -0.8811 13875TIP3 OH298198 8.351 9.119 9.642 -0.0926 -0.2723 -0.6161 13875TIP3 H198199 8.370 9.036 9.598 -1.8719 -0.5076 -0.9934 13875TIP3 H298200 8.261 9.110 9.672 0.0126 1.1725 0.1755 13876TIP3 OH298201 2.586 5.932 0.589 0.2905 0.6876 0.4783 13876TIP3 H198202 2.503 5.955 0.547 0.9468 1.6627 -0.3414 13876TIP3 H298203 2.615 6.013 0.631 0.6429 0.2510 1.0914 13877TIP3 OH298204 6.067 10.566 11.034 0.8144 -0.3632 0.1091 13877TIP3 H198205 5.998 10.629 11.014 0.0547 -1.5094 -1.0257 13877TIP3 H298206 6.126 10.571 10.959 -0.0133 -1.9758 -0.6989 13878TIP3 OH298207 8.524 5.607 9.972 0.3014 -0.0131 0.6893 13878TIP3 H198208 8.505 5.696 10.002 -0.5961 -0.4881 1.5793 13878TIP3 H298209 8.581 5.619 9.896 -2.3542 1.4591 -1.2304 13879TIP3 OH298210 8.489 6.515 10.121 0.0173 0.4165 -0.3409 13879TIP3 H198211 8.434 6.536 10.045 0.7964 -3.6994 -2.3029 13879TIP3 H298212 8.439 6.449 10.168 0.5708 1.2768 1.5298 13880TIP3 OH298213 1.773 0.438 2.298 -0.0240 -0.0629 -0.0413 13880TIP3 H198214 1.805 0.443 2.208 0.4214 -0.0737 0.1134 13880TIP3 H298215 1.742 0.348 2.307 -0.9057 0.1915 -0.4562 13881TIP3 OH298216 11.317 7.809 9.454 0.1428 -0.0932 -0.3244 13881TIP3 H198217 11.230 7.810 9.493 0.4158 -1.5892 0.4117 13881TIP3 H298218 11.308 7.859 9.373 -1.1504 0.6095 0.2231 13882TIP3 OH298219 7.876 2.479 0.501 0.0667 -0.5065 -0.0602 13882TIP3 H198220 7.952 2.536 0.516 0.1685 -1.0154 1.5061 13882TIP3 H298221 7.851 2.496 0.410 2.6661 -1.0546 -0.9625 13883TIP3 OH298222 1.047 11.474 10.937 0.8374 0.1226 0.1425 13883TIP3 H198223 0.959 11.467 10.900 1.5674 0.1372 -1.7339 13883TIP3 H298224 1.043 11.425 11.019 -0.2729 -2.0534 -1.1278 13884TIP3 OH298225 11.356 9.373 12.987 -0.3761 -0.1487 0.1754 13884TIP3 H198226 11.434 9.411 12.947 0.0620 -1.4685 -0.2724 13884TIP3 H298227 11.367 9.389 13.081 0.1264 0.2165 0.0584 13885TIP3 OH298228 1.856 9.429 12.238 0.2376 -0.0339 0.1976 13885TIP3 H198229 1.763 9.441 12.223 0.1550 -2.6097 -1.9386 13885TIP3 H298230 1.895 9.513 12.212 -1.3760 0.9014 0.6277 13886TIP3 OH298231 5.570 4.674 10.402 0.1078 0.1205 -0.1445 13886TIP3 H198232 5.526 4.606 10.453 0.8947 -0.0895 0.2720 13886TIP3 H298233 5.540 4.756 10.440 0.8535 -0.0393 0.8095 13887TIP3 OH298234 1.833 5.670 0.796 -0.2875 -0.3446 0.4784 13887TIP3 H198235 1.915 5.636 0.833 -0.5088 -1.1408 0.2525 13887TIP3 H298236 1.802 5.600 0.738 -0.2800 0.6042 -0.7124 13888TIP3 OH298237 1.342 9.517 9.840 0.0978 -0.2969 0.1235 13888TIP3 H198238 1.381 9.603 9.855 -1.3799 0.0740 2.2691 13888TIP3 H298239 1.248 9.531 9.847 -0.1757 -2.0832 0.5994 13889TIP3 OH298240 11.366 5.175 0.660 0.4322 -0.0164 -0.1077 13889TIP3 H198241 11.275 5.178 0.631 -0.0061 -1.0245 1.0705 13889TIP3 H298242 11.409 5.116 0.598 0.2531 0.3521 -0.5847 13890TIP3 OH298243 3.909 4.186 2.287 0.3835 0.3239 0.6026 13890TIP3 H198244 3.990 4.144 2.315 -1.0339 -1.0027 3.1930 13890TIP3 H298245 3.894 4.255 2.352 -0.3457 0.8589 -0.1113 13891TIP3 OH298246 10.848 8.659 12.236 0.0859 -0.0422 0.5587 13891TIP3 H198247 10.906 8.667 12.160 -0.2651 -1.1982 0.1371 13891TIP3 H298248 10.823 8.749 12.257 -0.1421 0.2856 -0.9674 13892TIP3 OH298249 3.411 9.742 9.974 -0.1884 -0.7060 0.1582 13892TIP3 H198250 3.318 9.738 9.995 -0.5494 2.1765 -0.4728 13892TIP3 H298251 3.414 9.777 9.885 1.5061 -1.1534 0.0041 13893TIP3 OH298252 5.363 8.191 10.811 -0.3894 -0.0682 0.5337 13893TIP3 H198253 5.317 8.274 10.804 1.1639 0.8075 0.2202 13893TIP3 H298254 5.408 8.194 10.895 -0.0199 -0.4296 0.3566 13894TIP3 OH298255 8.173 3.163 0.999 -0.0955 -0.1452 -0.2419 13894TIP3 H198256 8.111 3.095 1.026 0.5973 -0.3222 1.0021 13894TIP3 H298257 8.187 3.215 1.079 -0.9021 1.7097 -1.2475 13895TIP3 OH298258 0.509 4.424 9.387 -0.6352 0.4466 0.4196 13895TIP3 H198259 0.497 4.450 9.478 -1.6435 0.1341 0.3836 13895TIP3 H298260 0.602 4.400 9.381 -0.5288 0.6099 1.3216 13896TIP3 OH298261 1.057 1.547 10.421 -0.6649 -0.0553 -0.2743 13896TIP3 H198262 1.132 1.488 10.419 0.2739 0.9057 2.4513 13896TIP3 H298263 0.987 1.495 10.460 -0.6446 -0.1684 -0.3867 13897TIP3 OH298264 9.226 8.311 3.938 -0.3271 0.5934 0.3760 13897TIP3 H198265 9.153 8.354 3.983 -1.2065 -0.3668 -0.1002 13897TIP3 H298266 9.304 8.343 3.983 -1.0340 1.6368 0.8997 13898TIP3 OH298267 4.841 0.838 10.072 0.0044 -0.9988 -0.0775 13898TIP3 H198268 4.885 0.839 9.987 1.0745 -2.8365 0.3782 13898TIP3 H298269 4.895 0.894 10.127 0.9108 -1.9447 0.0456 13899TIP3 OH298270 8.348 9.684 1.412 -0.0171 0.3752 0.3206 13899TIP3 H198271 8.317 9.769 1.380 -1.2938 -0.2461 -0.1247 13899TIP3 H298272 8.271 9.628 1.412 1.3199 -1.7579 -2.5085 13900TIP3 OH298273 3.063 9.012 1.828 -0.2817 -0.4270 0.0928 13900TIP3 H198274 3.104 9.005 1.914 1.6197 0.6555 -0.6803 13900TIP3 H298275 3.092 8.934 1.781 -0.0443 -0.2364 -0.0771 13901TIP3 OH298276 3.280 0.576 9.311 -0.4494 -0.3074 -0.0436 13901TIP3 H198277 3.366 0.593 9.273 -0.3641 -0.7042 -0.0251 13901TIP3 H298278 3.219 0.585 9.238 -0.3264 -0.6775 -0.1895 13902TIP3 OH298279 8.630 10.182 3.777 -0.2106 0.2199 -0.5535 13902TIP3 H198280 8.575 10.104 3.768 1.7350 -1.1113 -1.6951 13902TIP3 H298281 8.690 10.161 3.848 1.1250 0.1042 -1.6616 13903TIP3 OH298282 7.667 11.046 8.379 -0.3251 -0.1909 0.0865 13903TIP3 H198283 7.707 11.127 8.348 1.3090 -0.9002 0.2559 13903TIP3 H298284 7.740 10.993 8.410 -1.2493 -2.1134 -0.8584 13904TIP3 OH298285 5.068 4.948 1.276 0.3437 -0.1166 -0.8721 13904TIP3 H198286 5.087 4.963 1.183 2.3619 1.0881 -0.3187 13904TIP3 H298287 5.024 5.028 1.304 2.4835 0.8770 -0.1394 13905TIP3 OH298288 4.120 10.751 11.287 0.2783 -0.1298 -0.2662 13905TIP3 H198289 4.121 10.843 11.312 2.6075 -0.1171 -0.2196 13905TIP3 H298290 4.027 10.732 11.272 -0.6896 1.2679 3.0350 13906TIP3 OH298291 3.897 3.945 12.379 -0.3111 0.6334 -0.2963 13906TIP3 H198292 3.897 3.898 12.296 0.2141 0.5459 -0.2516 13906TIP3 H298293 3.805 3.967 12.395 -0.3265 1.2605 -1.2388 13907TIP3 OH298294 10.189 1.851 1.973 0.2777 0.2297 -0.5478 13907TIP3 H198295 10.272 1.880 1.935 1.2919 0.1290 1.4971 13907TIP3 H298296 10.210 1.769 2.018 -1.3542 -0.7827 -1.5185 13908TIP3 OH298297 1.363 7.450 11.765 -0.1253 -0.2920 0.0961 13908TIP3 H198298 1.407 7.428 11.682 -0.7213 -0.8587 -0.0781 13908TIP3 H298299 1.383 7.543 11.778 -0.7999 0.0649 -1.1806 13909TIP3 OH298300 0.708 10.938 9.200 0.3584 -0.3627 -0.0781 13909TIP3 H198301 0.683 11.027 9.224 -0.2558 -0.5168 -0.1316 13909TIP3 H298302 0.715 10.939 9.105 1.2003 -0.1581 -0.0197 13910TIP3 OH298303 7.059 10.117 9.445 0.1004 -0.3219 0.0579 13910TIP3 H198304 6.995 10.047 9.457 -0.2238 -0.1959 -0.8714 13910TIP3 H298305 7.008 10.191 9.411 0.3820 0.4806 1.3003 13911TIP3 OH298306 9.248 7.927 9.027 0.0957 -0.3220 -0.4949 13911TIP3 H198307 9.191 7.980 8.971 1.6192 0.0838 -1.7215 13911TIP3 H298308 9.197 7.848 9.045 -1.8064 1.0551 0.4956 13912TIP3 OH298309 11.063 1.182 3.725 -0.0980 -0.4061 0.4758 13912TIP3 H198310 11.010 1.181 3.805 -0.2277 3.2700 0.6197 13912TIP3 H298311 11.148 1.147 3.752 -0.7851 -1.2498 1.6419 13913TIP3 OH298312 2.466 11.257 10.561 0.0499 -0.8445 -0.2346 13913TIP3 H198313 2.427 11.344 10.572 1.4033 -0.2098 -0.2423 13913TIP3 H298314 2.538 11.255 10.623 -1.5899 -3.0321 1.7658 13914TIP3 OH298315 6.910 9.631 10.698 -0.3689 -0.3465 -0.0810 13914TIP3 H198316 6.990 9.582 10.682 -0.0031 0.7179 -1.7839 13914TIP3 H298317 6.938 9.722 10.709 -1.3344 0.1173 -1.1563 13915TIP3 OH298318 1.411 5.097 2.617 0.4102 -0.0536 0.0824 13915TIP3 H198319 1.474 5.169 2.613 -0.2416 0.9911 3.9958 13915TIP3 H298320 1.463 5.021 2.642 0.7788 -0.4679 -1.8371 13916TIP3 OH298321 10.900 4.812 10.940 0.4904 0.2152 -1.1836 13916TIP3 H198322 10.827 4.780 10.887 1.0689 -1.1249 -1.2261 13916TIP3 H298323 10.859 4.840 11.022 -0.0727 -0.6165 -1.1640 13917TIP3 OH298324 7.492 6.890 13.193 -0.1290 -0.2231 0.4597 13917TIP3 H198325 7.508 6.819 13.130 -0.2360 -0.7054 0.9767 13917TIP3 H298326 7.452 6.959 13.140 -1.2174 -1.0302 0.1943 13918TIP3 OH298327 0.640 2.203 3.732 -0.5443 -0.3194 0.3256 13918TIP3 H198328 0.577 2.177 3.665 -0.8537 -0.0786 0.5198 13918TIP3 H298329 0.586 2.220 3.810 -0.2053 -0.4374 0.5849 13919TIP3 OH298330 0.380 1.940 9.706 -0.4651 -0.6364 -0.0915 13919TIP3 H198331 0.417 2.016 9.751 -1.2744 0.4510 -1.2074 13919TIP3 H298332 0.437 1.868 9.731 -0.2347 0.1336 1.7678 13920TIP3 OH298333 9.909 6.142 8.631 -0.2450 -0.4305 0.6515 13920TIP3 H198334 9.878 6.220 8.676 1.8169 0.1953 1.1074 13920TIP3 H298335 9.879 6.153 8.541 0.4127 1.1659 0.5924 13921TIP3 OH298336 10.996 3.435 8.816 -0.1316 0.0091 -0.4153 13921TIP3 H198337 11.065 3.378 8.781 -0.2291 0.4587 -1.3474 13921TIP3 H298338 10.914 3.393 8.791 -0.2154 -0.4041 0.4983 13922TIP3 OH298339 7.840 11.636 0.996 -0.3269 0.3937 0.0335 13922TIP3 H198340 7.928 11.615 0.966 -0.5815 0.2052 -0.6006 13922TIP3 H298341 7.783 11.600 0.929 -0.9195 -0.1244 0.7997 13923TIP3 OH298342 9.208 3.050 11.741 0.0673 0.0990 0.1874 13923TIP3 H198343 9.171 2.967 11.714 0.7120 0.5791 -2.5501 13923TIP3 H298344 9.136 3.097 11.782 -1.6751 -0.0712 -2.4312 13924TIP3 OH298345 7.311 10.660 11.184 0.6417 -0.5660 -0.0049 13924TIP3 H198346 7.370 10.719 11.231 0.2834 -0.3105 0.1263 13924TIP3 H298347 7.370 10.600 11.138 1.0240 0.1540 -0.4832 13925TIP3 OH298348 3.771 7.399 0.182 -0.4761 -0.3433 -0.3124 13925TIP3 H198349 3.781 7.487 0.219 1.4157 0.2565 -2.0246 13925TIP3 H298350 3.707 7.410 0.112 -0.8527 -0.5252 0.0000 13926TIP3 OH298351 9.524 10.100 12.310 0.6365 -0.2133 -0.0885 13926TIP3 H198352 9.548 10.026 12.253 -0.3183 -1.9340 1.6296 13926TIP3 H298353 9.492 10.059 12.390 -0.3868 2.0996 0.7641 13927TIP3 OH298354 3.563 5.081 10.909 -0.3717 0.0724 0.0405 13927TIP3 H198355 3.654 5.080 10.936 -0.1179 -3.1444 -0.5449 13927TIP3 H298356 3.564 5.123 10.823 0.3254 1.1604 0.5562 13928TIP3 OH298357 3.255 10.625 2.429 0.7989 0.0613 0.2476 13928TIP3 H198358 3.169 10.640 2.468 -0.0569 -3.0426 -0.1959 13928TIP3 H298359 3.314 10.679 2.482 -1.1644 0.9981 1.6336 13929TIP3 OH298360 2.737 7.684 9.029 0.2866 0.2399 -0.0412 13929TIP3 H198361 2.813 7.669 9.085 1.1855 -1.1886 -1.5585 13929TIP3 H298362 2.747 7.621 8.957 -1.8596 0.6369 -0.7674 13930TIP3 OH298363 4.577 8.579 1.827 0.5740 0.2049 -0.7347 13930TIP3 H198364 4.658 8.592 1.876 0.8798 0.0259 -1.1794 13930TIP3 H298365 4.600 8.605 1.737 0.2613 -0.2530 -0.9523 13931TIP3 OH298366 11.663 2.898 0.208 -0.1901 -0.1542 -0.5740 13931TIP3 H198367 11.588 2.880 0.151 -0.2055 -1.8803 -0.0701 13931TIP3 H298368 11.624 2.918 0.293 -0.1170 0.8596 -0.7673 13932TIP3 OH298369 3.590 11.210 0.708 -0.6523 -0.0807 -0.4486 13932TIP3 H198370 3.642 11.213 0.788 0.4229 2.1600 -1.1600 13932TIP3 H298371 3.633 11.144 0.653 -0.6295 -0.6906 0.2905 13933TIP3 OH298372 10.418 10.661 11.892 -0.4776 0.2687 0.0444 13933TIP3 H198373 10.417 10.584 11.949 0.7817 0.8416 0.8881 13933TIP3 H298374 10.396 10.627 11.805 1.8459 -1.4166 0.0021 13934TIP3 OH298375 5.537 3.934 10.785 -0.0054 -0.0057 0.2110 13934TIP3 H198376 5.578 3.849 10.765 -0.4554 0.0309 -0.9438 13934TIP3 H298377 5.598 3.999 10.750 -1.4338 0.0298 -2.4891 13935TIP3 OH298378 7.846 10.182 0.294 -0.1098 0.0263 0.2196 13935TIP3 H198379 7.906 10.111 0.318 -0.1143 0.4517 1.5840 13935TIP3 H298380 7.892 10.230 0.225 -0.4259 -1.7147 -1.2635 13936TIP3 OH298381 9.423 11.337 10.169 -0.4355 0.0659 0.5632 13936TIP3 H198382 9.388 11.404 10.226 -0.3958 1.9007 -1.4329 13936TIP3 H298383 9.494 11.296 10.219 -0.9274 1.0209 2.0767 13937TIP3 OH298384 1.556 11.479 10.346 -0.0538 -0.4709 -0.1026 13937TIP3 H198385 1.502 11.556 10.365 -0.9220 -0.8738 -0.8484 13937TIP3 H298386 1.622 11.479 10.415 -2.5724 -1.4600 2.4976 13938TIP3 OH298387 6.483 1.560 13.403 0.0023 -0.1976 -0.2448 13938TIP3 H198388 6.534 1.481 13.422 0.4463 -0.1540 -1.1763 13938TIP3 H298389 6.430 1.575 13.481 -0.1709 -1.4834 -0.1027 13939TIP3 OH298390 10.302 0.184 10.832 -0.1371 -0.1202 -0.2068 13939TIP3 H198391 10.332 0.246 10.765 1.5121 -2.3522 -1.6605 13939TIP3 H298392 10.271 0.108 10.783 -1.7096 -0.6716 1.5276 13940TIP3 OH298393 8.088 8.683 10.692 -0.0086 0.6241 0.3483 13940TIP3 H198394 8.142 8.723 10.624 0.2358 1.4516 1.0130 13940TIP3 H298395 8.006 8.732 10.690 -0.5593 -0.2917 -0.3044 13941TIP3 OH298396 6.339 7.559 9.509 0.4640 -0.0424 -0.3045 13941TIP3 H198397 6.340 7.516 9.423 2.3282 0.4554 -0.5592 13941TIP3 H298398 6.389 7.501 9.566 2.8798 1.6010 -0.6157 13942TIP3 OH298399 10.642 2.939 12.219 0.1134 0.0106 -0.3836 13942TIP3 H198400 10.695 2.965 12.143 1.4416 -2.3735 -0.3638 13942TIP3 H298401 10.670 2.850 12.238 0.0046 0.6134 3.0914 13943TIP3 OH298402 10.326 6.073 2.413 0.1772 -0.2634 0.3950 13943TIP3 H198403 10.257 6.025 2.459 -0.6849 1.5696 1.1043 13943TIP3 H298404 10.359 6.011 2.348 -1.8072 -1.3511 0.3586 13944TIP3 OH298405 3.790 9.459 0.436 -0.1514 -0.2385 -0.0626 13944TIP3 H198406 3.754 9.401 0.369 0.1352 0.4901 -0.8656 13944TIP3 H298407 3.722 9.525 0.450 -0.6623 -0.9931 1.1718 13945TIP3 OH298408 5.228 3.387 12.926 0.7028 -0.2344 -0.5552 13945TIP3 H198409 5.261 3.365 12.839 1.7495 -0.2652 -0.1708 13945TIP3 H298410 5.136 3.361 12.924 1.0384 -1.4661 -1.2239 13946TIP3 OH298411 1.074 1.529 11.393 0.0579 0.1617 -0.1846 13946TIP3 H198412 1.065 1.440 11.427 0.0617 0.4182 0.4976 13946TIP3 H298413 1.168 1.540 11.379 0.1452 0.3589 0.5544 13947TIP3 OH298414 2.673 9.159 12.468 -0.0954 -0.1696 0.3788 13947TIP3 H198415 2.760 9.138 12.503 -0.5936 0.8230 2.3447 13947TIP3 H298416 2.687 9.238 12.416 -0.1159 1.3718 2.5673 13948TIP3 OH298417 2.801 1.362 3.873 0.5214 -0.1243 -1.0968 13948TIP3 H198418 2.768 1.281 3.833 0.1722 -0.7013 0.2764 13948TIP3 H298419 2.732 1.388 3.933 0.7900 1.0230 -1.2723 13949TIP3 OH298420 3.041 8.160 12.654 0.0423 0.5160 0.3297 13949TIP3 H198421 3.013 8.070 12.635 0.0633 0.4291 0.6919 13949TIP3 H298422 3.105 8.181 12.586 1.5074 -0.4451 1.3583 13950TIP3 OH298423 6.324 9.197 12.196 0.0974 -0.6927 -0.3941 13950TIP3 H198424 6.277 9.124 12.155 -0.6880 0.3219 -1.3626 13950TIP3 H298425 6.288 9.275 12.155 1.0406 0.2506 0.4985 13951TIP3 OH298426 0.958 7.430 12.457 0.2342 0.0873 0.2143 13951TIP3 H198427 1.030 7.392 12.507 0.7960 -0.6199 -1.0774 13951TIP3 H298428 0.914 7.489 12.519 1.0416 -0.5530 1.4469 13952TIP3 OH298429 7.783 8.725 0.513 -0.1184 0.1014 0.2663 13952TIP3 H198430 7.838 8.690 0.443 -0.2370 0.1025 0.1721 13952TIP3 H298431 7.818 8.812 0.530 0.2747 -0.1190 0.6073 13953TIP3 OH298432 2.655 2.218 10.316 -0.4436 -0.1604 -0.2951 13953TIP3 H198433 2.747 2.190 10.321 0.2934 1.8918 -1.1620 13953TIP3 H298434 2.611 2.168 10.385 0.7443 -3.1385 -1.5261 13954TIP3 OH298435 2.130 5.100 8.777 0.2590 -0.0745 0.1556 13954TIP3 H198436 2.157 5.060 8.695 -1.3212 3.2195 -2.2005 13954TIP3 H298437 2.035 5.108 8.770 0.1447 0.8524 2.0506 13955TIP3 OH298438 4.154 5.086 12.837 0.5326 -0.5207 0.0246 13955TIP3 H198439 4.171 5.115 12.747 0.1237 1.5838 0.5785 13955TIP3 H298440 4.240 5.084 12.878 0.5529 0.0773 0.0161 13956TIP3 OH298441 8.447 8.064 2.019 0.0906 0.1493 0.0601 13956TIP3 H198442 8.373 8.037 1.966 0.8867 -1.2795 -0.3910 13956TIP3 H298443 8.423 8.041 2.108 -0.1769 0.0715 -0.0334 13957TIP3 OH298444 9.130 10.349 11.723 0.2928 0.6108 0.5399 13957TIP3 H198445 9.220 10.376 11.743 0.3102 0.9834 -0.0075 13957TIP3 H298446 9.076 10.399 11.783 0.3562 1.5423 -0.1599 13958TIP3 OH298447 6.654 2.743 13.365 -0.5034 0.4979 0.5602 13958TIP3 H198448 6.680 2.651 13.359 -1.2396 0.1080 2.5135 13958TIP3 H298449 6.726 2.791 13.325 0.4178 -0.8755 0.5106 13959TIP3 OH298450 8.700 9.802 0.738 0.0687 -0.2092 0.6159 13959TIP3 H198451 8.617 9.848 0.750 -1.0197 -0.8137 -3.3665 13959TIP3 H298452 8.766 9.871 0.740 -0.8723 0.7070 0.7354 13960TIP3 OH298453 10.004 9.289 10.862 0.1237 0.0711 -0.6873 13960TIP3 H198454 10.076 9.348 10.885 0.6589 -0.5888 -0.6646 13960TIP3 H298455 9.994 9.301 10.767 0.6754 -0.2915 -0.7951 13961TIP3 OH298456 9.889 5.872 12.304 0.3697 0.1401 -0.2017 13961TIP3 H198457 9.912 5.874 12.397 0.2617 -0.2607 -0.1663 13961TIP3 H298458 9.795 5.854 12.302 0.3960 0.0208 -0.3896 13962TIP3 OH298459 8.720 8.425 8.778 -0.2116 -0.0422 -0.1206 13962TIP3 H198460 8.782 8.445 8.849 0.5716 -0.6951 -0.5941 13962TIP3 H298461 8.686 8.338 8.800 -1.0458 0.3545 0.1855 13963TIP3 OH298462 8.502 8.024 9.827 -0.4072 0.3459 0.2078 13963TIP3 H198463 8.578 8.046 9.880 0.3851 0.6554 -1.0062 13963TIP3 H298464 8.452 7.962 9.880 -0.3652 1.6595 1.8555 13964TIP3 OH298465 3.376 6.815 0.175 -0.0502 -0.0857 0.0867 13964TIP3 H198466 3.434 6.880 0.214 -0.5327 0.3116 0.1597 13964TIP3 H298467 3.294 6.862 0.160 0.1190 -0.2288 -1.4393 13965TIP3 OH298468 3.086 8.536 1.119 -0.0653 -0.7873 0.4670 13965TIP3 H198469 3.033 8.562 1.043 -0.5239 0.1391 1.0901 13965TIP3 H298470 3.058 8.446 1.137 -0.7018 -0.6604 0.1640 13966TIP3 OH298471 11.427 1.945 4.501 -0.1931 0.5059 -0.2428 13966TIP3 H198472 11.408 2.017 4.561 -0.4127 0.9179 -0.7941 13966TIP3 H298473 11.516 1.917 4.523 0.0567 1.2369 -0.3206 13967TIP3 OH298474 2.221 8.371 2.773 0.8062 0.0664 -0.2900 13967TIP3 H198475 2.237 8.367 2.679 1.9298 0.8766 -0.1574 13967TIP3 H298476 2.148 8.312 2.788 0.7310 -0.2058 -1.6479 13968TIP3 OH298477 7.917 8.233 4.207 0.2166 0.4468 0.0706 13968TIP3 H198478 7.867 8.182 4.270 -1.3642 -0.2203 -1.6306 13968TIP3 H298479 7.978 8.284 4.260 0.8825 -2.1091 1.9482 13969TIP3 OH298480 1.329 3.957 4.448 0.7240 -0.4393 -0.7097 13969TIP3 H198481 1.356 3.881 4.499 -1.4137 -0.3128 0.7384 13969TIP3 H298482 1.265 3.923 4.385 1.9501 -0.2759 -2.1051 13970TIP3 OH298483 5.684 8.288 8.891 -0.5596 -0.4738 0.2811 13970TIP3 H198484 5.772 8.250 8.893 -0.6641 -0.7136 0.7080 13970TIP3 H298485 5.626 8.212 8.902 -0.8734 -0.4559 -1.1237 13971TIP3 OH298486 8.926 0.176 10.197 -0.3679 -0.2100 0.5190 13971TIP3 H198487 9.005 0.123 10.187 -1.1994 -1.2258 -0.9809 13971TIP3 H298488 8.959 0.261 10.229 1.1759 -0.9961 1.1308 13972TIP3 OH298489 7.622 6.082 8.371 0.3570 0.2105 -0.2265 13972TIP3 H198490 7.561 6.154 8.354 0.3435 0.5173 0.9907 13972TIP3 H298491 7.589 6.041 8.451 -0.2863 -1.9001 -1.4976 13973TIP3 OH298492 9.025 8.464 11.172 0.1002 0.1029 0.4242 13973TIP3 H198493 9.067 8.482 11.256 -1.0947 1.2613 0.7972 13973TIP3 H298494 9.079 8.510 11.108 0.6507 -0.2628 0.6172 13974TIP3 OH298495 4.501 5.937 0.368 0.8728 -0.0514 -0.2814 13974TIP3 H198496 4.470 5.876 0.435 0.3078 0.4265 -0.0990 13974TIP3 H298497 4.552 5.883 0.308 0.0597 -0.7815 -0.3340 13975TIP3 OH298498 6.304 7.446 0.977 0.8902 0.3048 -0.1477 13975TIP3 H198499 6.377 7.491 1.020 1.3768 -0.0915 -0.5558 13975TIP3 H298500 6.231 7.508 0.984 1.0800 0.4413 0.8334 13976TIP3 OH298501 4.409 6.163 0.274 0.1803 0.7035 -0.3670 13976TIP3 H198502 4.379 6.228 0.337 0.5598 -0.5788 1.1830 13976TIP3 H298503 4.444 6.092 0.327 0.7042 -0.3402 -2.0351 13977TIP3 OH298504 4.131 8.238 3.566 0.2597 0.2212 0.0487 13977TIP3 H198505 4.092 8.273 3.486 -1.2784 2.8373 1.7723 13977TIP3 H298506 4.058 8.195 3.612 0.8631 -0.3189 0.5307 13978TIP3 OH298507 4.951 5.874 10.039 0.4596 -0.2356 -0.0291 13978TIP3 H198508 4.893 5.913 9.974 1.3621 0.1036 -0.6533 13978TIP3 H298509 4.893 5.844 10.109 -0.4546 0.0964 -0.6362 13979TIP3 OH298510 10.869 4.580 8.819 0.5452 -0.1429 0.9094 13979TIP3 H198511 10.918 4.597 8.739 -0.2615 1.9306 0.7968 13979TIP3 H298512 10.797 4.523 8.791 2.2058 -2.3881 0.8986 13980TIP3 OH298513 5.071 4.351 12.254 0.1988 0.8062 -0.1338 13980TIP3 H198514 5.109 4.269 12.285 0.8292 1.2523 0.2958 13980TIP3 H298515 5.040 4.395 12.333 -0.3629 0.8818 -0.3852 13981TIP3 OH298516 1.978 8.087 1.368 -0.5597 -0.2199 -0.2851 13981TIP3 H198517 1.948 8.001 1.397 -1.6342 0.0413 -0.5680 13981TIP3 H298518 2.053 8.106 1.424 1.0534 -2.2387 -1.6110 13982TIP3 OH298519 10.587 7.634 3.728 -0.2213 -0.3905 -0.1727 13982TIP3 H198520 10.569 7.626 3.634 1.7604 -0.6482 -0.5856 13982TIP3 H298521 10.588 7.543 3.759 -1.2123 -0.2875 0.1876 13983TIP3 OH298522 3.205 4.025 0.725 -0.0312 -0.1362 -0.2480 13983TIP3 H198523 3.159 4.067 0.652 -1.7052 0.1876 0.9508 13983TIP3 H298524 3.161 3.941 0.735 0.8638 -0.6144 -0.2341 13984TIP3 OH298525 10.973 6.579 12.725 -0.4006 -0.3647 -0.1597 13984TIP3 H198526 10.927 6.662 12.732 -1.3236 -0.8984 0.2338 13984TIP3 H298527 11.065 6.604 12.715 -0.2819 0.7144 2.6851 13985TIP3 OH298528 3.106 7.661 11.750 0.5756 0.4351 0.5995 13985TIP3 H198529 3.137 7.624 11.667 -0.5624 0.4873 0.1426 13985TIP3 H298530 3.141 7.602 11.817 -1.0886 -1.4573 -0.0919 13986TIP3 OH298531 4.813 7.685 11.084 -0.3280 0.2291 0.1547 13986TIP3 H198532 4.832 7.716 11.173 1.0551 0.3880 -0.1727 13986TIP3 H298533 4.718 7.683 11.079 -0.4272 1.0011 1.3685 13987TIP3 OH298534 4.944 8.570 1.322 -0.3880 -0.3436 -0.5281 13987TIP3 H198535 4.962 8.515 1.398 1.9271 -0.2732 -0.9800 13987TIP3 H298536 4.981 8.655 1.345 -1.5988 0.3171 -0.9052 13988TIP3 OH298537 10.425 1.548 11.582 0.3066 -0.5962 0.3476 13988TIP3 H198538 10.340 1.513 11.606 0.8901 -1.3505 1.4032 13988TIP3 H298539 10.481 1.531 11.658 1.3514 0.0686 -0.2328 13989TIP3 OH298540 0.490 8.903 9.593 -0.3727 0.3181 -0.3018 13989TIP3 H198541 0.444 8.914 9.510 -0.6499 1.1544 -0.0394 13989TIP3 H298542 0.566 8.960 9.586 -1.7760 2.4996 1.0249 13990TIP3 OH298543 5.643 9.240 2.737 0.2200 0.1187 0.3192 13990TIP3 H198544 5.721 9.234 2.793 -0.2713 -0.5992 0.9470 13990TIP3 H298545 5.648 9.328 2.699 1.5674 -0.0640 0.0005 13991TIP3 OH298546 7.182 8.721 3.466 0.5791 -0.5458 -0.5308 13991TIP3 H198547 7.130 8.800 3.480 -1.1481 -1.5409 -0.9025 13991TIP3 H298548 7.216 8.730 3.377 1.5227 0.3765 -0.0817 13992TIP3 OH298549 10.627 5.321 1.572 -0.2014 -0.4941 0.2681 13992TIP3 H198550 10.717 5.353 1.582 0.0775 -1.6073 1.6991 13992TIP3 H298551 10.583 5.388 1.520 1.3939 0.1781 -0.2767 13993TIP3 OH298552 8.935 8.220 9.626 0.1598 -0.6373 0.0640 13993TIP3 H198553 8.946 8.265 9.710 -1.1401 -1.1831 0.5533 13993TIP3 H298554 8.841 8.200 9.622 0.7696 -4.4013 0.4795 13994TIP3 OH298555 11.249 2.722 9.433 -0.0987 1.0819 -0.2473 13994TIP3 H198556 11.222 2.770 9.511 -0.8487 0.6687 -0.2472 13994TIP3 H298557 11.275 2.790 9.371 0.9093 1.4004 0.4935 13995TIP3 OH298558 8.221 8.006 3.840 -0.3879 -0.2479 -0.6067 13995TIP3 H198559 8.182 7.991 3.755 -0.5219 0.7795 -0.7391 13995TIP3 H298560 8.172 8.079 3.877 -0.3146 -0.6577 0.3418 13996TIP3 OH298561 7.997 2.320 9.512 0.7435 0.4226 0.4154 13996TIP3 H198562 7.986 2.411 9.540 -0.7323 -0.1506 1.8286 13996TIP3 H298563 8.002 2.270 9.593 2.9040 -0.6607 -0.3286 13997TIP3 OH298564 2.367 4.946 9.875 -0.1425 -0.8298 -0.0782 13997TIP3 H198565 2.437 5.006 9.848 -0.6801 -0.5177 -0.8284 13997TIP3 H298566 2.396 4.860 9.844 -0.7281 -0.4817 -1.6898 13998TIP3 OH298567 6.989 6.683 10.798 -0.0118 0.1777 0.1135 13998TIP3 H198568 7.023 6.694 10.709 0.6082 2.5119 0.5559 13998TIP3 H298569 7.061 6.643 10.847 -0.5116 -1.5289 -0.4925 13999TIP3 OH298570 7.777 2.941 9.523 -0.2206 -0.0909 -0.9316 13999TIP3 H198571 7.848 2.996 9.556 0.1484 -1.7953 1.3159 13999TIP3 H298572 7.819 2.859 9.496 -1.3055 -1.2473 0.7342 14000TIP3 OH298573 4.796 9.146 10.384 -0.5361 0.3246 -0.0900 14000TIP3 H198574 4.725 9.191 10.339 -1.0468 -1.2552 -0.9464 14000TIP3 H298575 4.822 9.076 10.324 0.5040 -0.2571 0.9914 14001TIP3 OH298576 6.435 2.063 9.501 0.1422 -0.4858 0.7551 14001TIP3 H198577 6.443 2.130 9.569 -1.8695 -1.2365 1.8162 14001TIP3 H298578 6.424 1.981 9.549 1.7461 -1.5269 -0.5173 14002TIP3 OH298579 5.027 9.524 12.823 -0.6850 0.0200 -0.2925 14002TIP3 H198580 5.040 9.520 12.728 -0.9238 -2.6011 -0.2862 14002TIP3 H298581 5.105 9.483 12.860 -1.0099 0.1956 0.6145 14003TIP3 OH298582 2.511 7.665 11.791 0.2473 -0.5064 0.6225 14003TIP3 H198583 2.459 7.607 11.847 -1.1992 -0.0649 -0.2143 14003TIP3 H298584 2.479 7.753 11.813 -0.4646 -0.3356 -0.9615 14004TIP3 OH298585 8.309 1.118 1.426 -0.2967 -0.2615 0.1268 14004TIP3 H198586 8.229 1.153 1.387 -0.3931 2.0712 2.1210 14004TIP3 H298587 8.285 1.099 1.517 0.8639 -1.6754 0.1746 14005TIP3 OH298588 9.614 10.721 0.301 0.2356 0.7511 0.0520 14005TIP3 H198589 9.529 10.759 0.322 -0.0602 -0.7314 1.7191 14005TIP3 H298590 9.598 10.626 0.299 1.6302 0.5026 -0.7277 14006TIP3 OH298591 4.464 5.564 10.843 -0.0072 0.2118 -0.1711 14006TIP3 H198592 4.469 5.562 10.938 2.1143 -0.1461 -0.2575 14006TIP3 H298593 4.379 5.605 10.825 1.1718 4.1341 1.9003 14007TIP3 OH298594 5.988 4.861 12.162 0.1775 -0.0993 0.0024 14007TIP3 H198595 6.053 4.791 12.171 0.3689 -0.3329 -2.4950 14007TIP3 H298596 6.006 4.920 12.235 2.7997 -0.4943 -0.2255 14008TIP3 OH298597 4.562 0.745 0.706 -0.1526 -0.0456 -0.8986 14008TIP3 H198598 4.630 0.773 0.768 0.8779 -1.3777 -1.3752 14008TIP3 H298599 4.564 0.811 0.636 0.3667 0.1507 -0.7003 14009TIP3 OH298600 8.144 1.835 2.704 -0.2894 0.8249 -0.3671 14009TIP3 H198601 8.224 1.876 2.671 0.6866 0.6372 1.5994 14009TIP3 H298602 8.075 1.899 2.687 0.7156 2.0731 0.0994 14010TIP3 OH298603 7.214 7.001 12.322 0.0670 -0.1432 0.4109 14010TIP3 H198604 7.180 6.915 12.295 -2.1083 0.5018 0.8810 14010TIP3 H298605 7.210 7.054 12.243 0.0219 -0.0663 0.4652 14011TIP3 OH298606 5.039 7.009 2.910 -0.0879 -0.1336 -0.0005 14011TIP3 H198607 5.135 6.999 2.911 -0.2627 -2.3883 0.6276 14011TIP3 H298608 5.011 6.971 2.993 -1.6409 -1.1562 -0.9510 14012TIP3 OH298609 4.240 6.966 10.441 0.2304 0.5062 0.1775 14012TIP3 H198610 4.246 6.874 10.468 1.9182 0.2695 -0.8507 14012TIP3 H298611 4.244 6.964 10.346 -0.9823 1.6048 0.0722 14013TIP3 OH298612 4.767 8.081 13.124 -0.4741 -0.2100 0.0982 14013TIP3 H198613 4.753 7.994 13.163 -2.4247 0.0957 0.1562 14013TIP3 H298614 4.834 8.121 13.180 -0.0931 -1.3859 0.5211 14014TIP3 OH298615 4.899 9.300 9.563 0.5242 0.1247 0.1162 14014TIP3 H198616 4.805 9.320 9.557 -0.1946 -2.4729 1.1863 14014TIP3 H298617 4.941 9.364 9.506 -1.9995 0.7748 -1.1567 14015TIP3 OH298618 4.527 5.319 10.587 0.0780 -0.4549 0.2547 14015TIP3 H198619 4.585 5.270 10.529 3.5464 -1.2525 3.9180 14015TIP3 H298620 4.546 5.411 10.568 0.0335 -0.6570 -0.8286 14016TIP3 OH298621 4.300 3.475 9.337 0.1051 0.2734 -0.0804 14016TIP3 H198622 4.386 3.434 9.328 -0.3684 -1.0376 1.0090 14016TIP3 H298623 4.293 3.533 9.262 0.9235 -1.4875 -1.5867 14017TIP3 OH298624 3.744 10.144 13.307 -0.6784 -0.1428 0.3776 14017TIP3 H198625 3.789 10.225 13.331 -1.6084 0.1669 1.1602 14017TIP3 H298626 3.806 10.097 13.251 -0.0953 1.0675 -0.0156 14018TIP3 OH298627 9.064 10.589 13.131 0.3520 0.3967 -0.0105 14018TIP3 H198628 9.037 10.551 13.215 -3.4197 0.0299 -1.2282 14018TIP3 H298629 9.058 10.516 13.069 2.1353 0.8969 -0.8325 14019TIP3 OH298630 4.845 7.120 12.093 -0.1483 -0.8414 0.0270 14019TIP3 H198631 4.907 7.186 12.123 -0.0193 -0.6907 -0.5519 14019TIP3 H298632 4.898 7.042 12.076 0.0727 -0.4015 -1.4715 14020TIP3 OH298633 2.300 2.135 5.156 -0.0555 -0.1107 0.1033 14020TIP3 H198634 2.380 2.149 5.105 -0.6173 -0.5436 -0.9411 14020TIP3 H298635 2.267 2.222 5.174 -1.8186 0.1645 -3.5439 14021TIP3 OH298636 4.540 3.265 12.252 -0.0951 0.3278 -0.3183 14021TIP3 H198637 4.546 3.286 12.159 -0.5972 -1.6790 -0.8530 14021TIP3 H298638 4.466 3.316 12.284 -0.5074 0.3130 -1.2313 14022TIP3 OH298639 2.477 8.553 13.415 0.6412 0.4804 0.4458 14022TIP3 H198640 2.549 8.493 13.434 -0.7370 -1.4616 -0.1961 14022TIP3 H298641 2.438 8.572 13.501 0.2119 -0.7359 0.5380 14023TIP3 OH298642 6.780 8.617 12.529 0.3385 -0.2299 -0.9587 14023TIP3 H198643 6.691 8.587 12.509 0.3156 0.3472 -1.7231 14023TIP3 H298644 6.809 8.557 12.598 -0.2958 -1.0173 -1.3534 14024TIP3 OH298645 9.391 5.772 11.853 0.5901 -0.2586 0.2489 14024TIP3 H198646 9.444 5.848 11.880 1.0799 -0.2123 -0.8089 14024TIP3 H298647 9.319 5.771 11.916 0.3779 1.2984 0.0913 14025TIP3 OH298648 6.207 9.282 11.066 0.0968 0.0434 -0.6280 14025TIP3 H198649 6.121 9.254 11.099 0.3573 -0.2025 -0.1487 14025TIP3 H298650 6.194 9.374 11.044 -0.0055 0.3190 0.4947 14026TIP3 OH298651 2.047 6.929 11.852 0.3903 -0.0616 -0.3578 14026TIP3 H198652 2.130 6.921 11.899 0.5715 0.0790 -0.6471 14026TIP3 H298653 1.986 6.872 11.900 0.9116 -0.9603 -0.7346 14027TIP3 OH298654 2.368 5.782 11.629 -0.0473 -0.5758 -0.2326 14027TIP3 H198655 2.289 5.800 11.680 0.3157 0.1939 0.0724 14027TIP3 H298656 2.403 5.868 11.607 0.3445 -0.9075 -0.9445 14028TIP3 OH298657 2.512 7.818 12.482 -0.4021 0.2005 0.0788 14028TIP3 H198658 2.573 7.874 12.434 0.1271 -0.1497 0.3295 14028TIP3 H298659 2.496 7.744 12.423 -1.1034 0.6187 -0.2535 14029TIP3 OH298660 3.732 10.036 9.893 0.0401 -0.0513 -0.0998 14029TIP3 H198661 3.703 10.023 9.802 -1.1283 -2.7606 0.5601 14029TIP3 H298662 3.816 9.990 9.899 -1.5523 -3.1430 0.9314 14030TIP3 OH298663 9.771 4.055 8.813 0.7821 0.0020 -0.0748 14030TIP3 H198664 9.700 4.030 8.754 0.9112 -0.2941 -0.1045 14030TIP3 H298665 9.850 4.020 8.773 0.5852 -2.5666 1.5925 14031TIP3 OH298666 2.575 5.520 11.238 0.4469 0.4464 0.1894 14031TIP3 H198667 2.604 5.570 11.315 -0.4643 -0.7057 1.3311 14031TIP3 H298668 2.521 5.450 11.275 0.2742 -0.3417 -1.4999 14032TIP3 OH298669 9.971 2.556 12.763 0.0680 0.3996 -0.0868 14032TIP3 H198670 9.913 2.593 12.830 0.9553 0.3979 0.7018 14032TIP3 H298671 10.054 2.541 12.809 -0.0478 -2.0086 -0.5131 14033TIP3 OH298672 6.919 7.685 9.622 0.5861 0.1981 0.0913 14033TIP3 H198673 6.828 7.711 9.631 0.7485 0.6344 0.5187 14033TIP3 H298674 6.965 7.734 9.690 0.7355 -2.2173 1.8293 14034TIP3 OH298675 7.216 2.412 9.852 -0.0331 -0.2105 -0.5456 14034TIP3 H198676 7.264 2.491 9.827 1.1634 -0.5486 0.5468 14034TIP3 H298677 7.268 2.340 9.817 0.4466 -0.5928 0.8825 14035TIP3 OH298678 1.319 8.622 13.486 -0.6947 0.6258 0.0662 14035TIP3 H198679 1.389 8.560 13.466 0.1953 1.5490 0.2435 14035TIP3 H298680 1.337 8.698 13.431 -1.0780 1.2071 0.7207 14036TIP3 OH298681 2.224 6.414 9.669 -0.5384 -0.6979 0.0674 14036TIP3 H198682 2.232 6.427 9.764 -1.8959 -0.3448 0.1581 14036TIP3 H298683 2.277 6.337 9.650 -0.0132 -0.5945 1.0745 14037TIP3 OH298684 1.603 10.048 2.917 0.5189 -0.5793 -0.3260 14037TIP3 H198685 1.570 10.069 3.005 -0.0513 0.8824 -0.8613 14037TIP3 H298686 1.526 10.050 2.861 1.2935 1.9785 -1.4379 14038TIP3 OH298687 1.585 11.091 13.013 0.4417 -0.3124 -0.6386 14038TIP3 H198688 1.545 11.045 13.087 -0.2169 -0.3134 -0.9907 14038TIP3 H298689 1.514 11.101 12.949 0.9972 -0.2861 -1.2613 14039TIP3 OH298690 10.269 0.999 8.969 0.6299 0.5389 0.3619 14039TIP3 H198691 10.236 1.088 8.959 -0.6650 0.1957 1.3874 14039TIP3 H298692 10.234 0.969 9.052 -0.8836 -1.7432 -0.9923 14040TIP3 OH298693 9.804 8.380 10.340 -0.0340 0.2491 0.1338 14040TIP3 H198694 9.867 8.374 10.268 -2.7470 0.5758 -2.4992 14040TIP3 H298695 9.857 8.399 10.417 2.9450 1.9797 -2.1138 14041TIP3 OH298696 4.041 1.238 13.025 -0.0806 0.2869 -0.4775 14041TIP3 H198697 4.074 1.185 12.952 -0.0017 0.1775 -0.3633 14041TIP3 H298698 4.117 1.253 13.081 0.0311 1.0527 -0.8271 14042TIP3 OH298699 0.484 6.521 12.349 -0.0067 0.1956 -0.5163 14042TIP3 H198700 0.476 6.516 12.444 -4.2534 1.4772 -0.6071 14042TIP3 H298701 0.511 6.611 12.331 -0.1108 0.2199 -0.5512 14043TIP3 OH298702 2.015 5.543 4.267 0.5355 -0.0009 -0.2574 14043TIP3 H198703 2.066 5.485 4.210 -0.6374 0.8698 -2.2993 14043TIP3 H298704 1.926 5.508 4.264 0.3722 0.2868 0.7784 14044TIP3 OH298705 6.211 0.841 10.290 -0.4029 -0.1056 0.1011 14044TIP3 H198706 6.144 0.840 10.359 -1.9794 0.2211 -1.3459 14044TIP3 H298707 6.260 0.922 10.306 -0.6999 -0.0604 0.8682 14045TIP3 OH298708 8.895 3.797 10.938 0.1081 -0.1295 -0.3245 14045TIP3 H198709 8.857 3.859 11.000 -1.2461 -1.2390 0.0007 14045TIP3 H298710 8.971 3.843 10.902 0.2879 0.9512 1.3366 14046TIP3 OH298711 0.241 8.770 13.190 0.8174 -0.2042 0.0149 14046TIP3 H198712 0.287 8.808 13.265 1.2211 -0.2124 -0.2274 14046TIP3 H298713 0.246 8.838 13.122 -0.8250 0.4191 0.4542 14047TIP3 OH298714 3.026 7.888 0.371 -0.1302 -0.2022 -0.3574 14047TIP3 H198715 2.987 7.848 0.449 0.0973 1.3814 0.5994 14047TIP3 H298716 2.991 7.836 0.299 -0.8464 -1.3186 0.7318 14048TIP3 OH298717 8.392 7.541 10.245 -0.5480 -0.3406 0.4235 14048TIP3 H198718 8.425 7.571 10.160 -1.0857 0.9347 0.6270 14048TIP3 H298719 8.467 7.502 10.288 0.0610 0.2034 -0.1269 14049TIP3 OH298720 7.183 10.788 0.940 0.0104 -0.1950 0.0797 14049TIP3 H198721 7.121 10.825 0.877 -0.5187 3.2845 2.3330 14049TIP3 H298722 7.269 10.814 0.907 -0.1472 0.0823 -0.1224 14050TIP3 OH298723 2.350 8.752 2.450 0.4574 0.4411 0.2415 14050TIP3 H198724 2.423 8.763 2.389 1.2120 0.8618 1.1922 14050TIP3 H298725 2.386 8.698 2.521 -0.6252 -0.6989 -0.0335 14051TIP3 OH298726 4.727 2.509 12.637 -0.1035 0.5060 0.3155 14051TIP3 H198727 4.701 2.563 12.712 1.2178 -0.2817 1.3714 14051TIP3 H298728 4.795 2.452 12.671 1.6511 1.1580 -1.8620 14052TIP3 OH298729 10.857 11.114 3.311 -0.3781 0.6546 -0.2349 14052TIP3 H198730 10.907 11.195 3.322 0.9082 -0.2538 0.9243 14052TIP3 H298731 10.769 11.136 3.341 0.4302 1.1551 1.9470 14053TIP3 OH298732 0.191 5.562 10.974 0.4139 -0.3254 -0.2218 14053TIP3 H198733 0.189 5.655 10.952 0.3559 -0.4262 -0.6353 14053TIP3 H298734 0.248 5.557 11.051 -1.3242 0.3292 1.1698 14054TIP3 OH298735 2.045 10.629 12.235 0.5923 0.5148 -0.3229 14054TIP3 H198736 2.025 10.693 12.303 -1.4505 0.4720 -0.8183 14054TIP3 H298737 2.000 10.549 12.263 -0.6086 0.6014 -1.8572 14055TIP3 OH298738 7.857 8.224 11.095 0.0592 0.6699 0.4862 14055TIP3 H198739 7.790 8.287 11.120 0.6883 1.2142 0.8470 14055TIP3 H298740 7.814 8.165 11.034 -0.4303 1.7093 -0.1874 14056TIP3 OH298741 11.211 10.954 9.375 -0.3019 -0.1534 -0.1803 14056TIP3 H198742 11.170 10.936 9.290 -1.5215 -0.4906 0.4413 14056TIP3 H298743 11.187 10.878 9.429 2.6898 -1.2815 -0.2478 14057TIP3 OH298744 7.476 2.312 0.645 -0.2157 -0.4035 0.2602 14057TIP3 H198745 7.467 2.263 0.564 1.6829 -0.8122 0.2671 14057TIP3 H298746 7.496 2.246 0.711 -1.2844 -0.0189 1.0128 14058TIP3 OH298747 2.537 5.478 9.598 -0.3984 -0.6970 0.6496 14058TIP3 H198748 2.589 5.555 9.620 -0.6089 -0.4713 0.3640 14058TIP3 H298749 2.476 5.508 9.531 1.1566 -1.6873 -1.3479 14059TIP3 OH298750 8.297 0.032 11.230 0.4688 0.1850 0.8181 14059TIP3 H198751 8.371 0.068 11.278 -0.0435 1.6169 0.5901 14059TIP3 H298752 8.332 0.013 11.143 0.8667 -0.3687 1.0900 14060TIP3 OH298753 6.283 4.686 2.106 -0.0843 -0.3118 0.0610 14060TIP3 H198754 6.299 4.593 2.117 1.4401 -0.2925 -1.5267 14060TIP3 H298755 6.354 4.730 2.152 -0.6042 0.0657 0.5199 14061TIP3 OH298756 1.798 7.792 9.071 -0.7700 -0.0084 -0.4700 14061TIP3 H198757 1.717 7.830 9.038 -1.8409 -1.3556 0.4948 14061TIP3 H298758 1.862 7.806 9.001 -2.2223 -0.2353 -1.8890 14062TIP3 OH298759 3.259 4.114 8.889 0.0743 0.0898 0.2746 14062TIP3 H198760 3.189 4.049 8.890 -0.0821 0.2309 -0.5768 14062TIP3 H298761 3.215 4.197 8.870 0.1886 0.5718 1.9458 14063TIP3 OH298762 3.871 9.413 4.220 -0.1646 -0.1954 0.3126 14063TIP3 H198763 3.952 9.464 4.222 -0.2551 -0.0594 1.0936 14063TIP3 H298764 3.869 9.369 4.305 -0.1416 -1.4301 -0.3038 14064TIP3 OH298765 3.759 1.297 10.983 -0.2567 0.4016 -0.1707 14064TIP3 H198766 3.778 1.347 10.904 -0.1920 2.1907 0.9134 14064TIP3 H298767 3.666 1.314 11.000 -0.2785 0.0049 0.1254 14065TIP3 OH298768 3.528 5.800 0.995 -0.8119 0.1957 0.2984 14065TIP3 H198769 3.586 5.870 0.964 -0.6524 0.0032 0.1609 14065TIP3 H298770 3.569 5.719 0.963 -0.7577 0.0076 0.8316 14066TIP3 OH298771 7.595 4.585 10.339 -0.1222 0.1186 -0.0102 14066TIP3 H198772 7.660 4.573 10.409 1.0750 0.5350 -1.0260 14066TIP3 H298773 7.646 4.613 10.263 -1.3367 -0.7955 -1.2009 14067TIP3 OH298774 8.642 6.463 11.934 -0.7866 0.1702 0.1816 14067TIP3 H198775 8.587 6.401 11.981 -0.5264 -1.0382 -1.0545 14067TIP3 H298776 8.637 6.436 11.842 -1.9222 2.9281 -0.6791 14068TIP3 OH298777 1.227 8.099 10.744 0.3118 -0.5336 0.0498 14068TIP3 H198778 1.318 8.131 10.748 0.3531 -0.7389 2.1049 14068TIP3 H298779 1.178 8.170 10.702 0.9339 0.9313 1.6771 14069TIP3 OH298780 11.389 9.043 1.399 -0.3618 -0.0502 -0.5908 14069TIP3 H198781 11.477 9.035 1.436 1.0031 2.3977 -3.0251 14069TIP3 H298782 11.370 8.956 1.365 2.3052 -0.0438 -2.3783 14070TIP3 OH298783 0.049 10.524 12.427 -0.4152 -0.2192 0.4814 14070TIP3 H198784 0.013 10.581 12.360 -0.5366 0.1571 0.8682 14070TIP3 H298785 0.006 10.551 12.508 0.3152 -0.1372 0.8517 14071TIP3 OH298786 3.976 5.348 12.351 0.1462 -0.1288 0.0619 14071TIP3 H198787 3.906 5.397 12.394 0.1848 -1.4698 1.7537 14071TIP3 H298788 3.949 5.257 12.358 1.1087 -0.5303 -1.0888 14072TIP3 OH298789 2.752 1.836 9.959 0.3961 0.2951 -0.1468 14072TIP3 H198790 2.700 1.840 9.878 -1.4247 -0.9855 0.8804 14072TIP3 H298791 2.833 1.793 9.932 -0.0722 0.1140 -1.3540 14073TIP3 OH298792 2.962 5.011 8.765 1.2565 -0.5766 0.2281 14073TIP3 H198793 3.010 5.032 8.845 0.3401 -2.7522 1.4601 14073TIP3 H298794 3.004 4.931 8.733 0.6750 -0.5387 -0.6430 14074TIP3 OH298795 3.803 5.743 1.556 0.2865 -0.1379 0.5133 14074TIP3 H198796 3.798 5.838 1.555 0.7861 -0.1107 0.7077 14074TIP3 H298797 3.713 5.714 1.572 0.2435 0.3102 1.0790 14075TIP3 OH298798 10.511 3.681 11.558 0.1173 -0.2097 -0.3044 14075TIP3 H198799 10.488 3.728 11.638 0.1669 -0.4991 -0.1160 14075TIP3 H298800 10.427 3.654 11.521 0.0829 0.1667 -0.4988 14076TIP3 OH298801 10.564 5.564 12.300 -0.4690 -0.4331 -0.1932 14076TIP3 H198802 10.561 5.637 12.361 0.6040 0.8458 -1.5899 14076TIP3 H298803 10.485 5.575 12.245 -0.0343 0.0049 -0.7409 14077TIP3 OH298804 3.982 9.497 3.658 0.0616 -0.1152 -0.1861 14077TIP3 H198805 4.052 9.452 3.705 1.3173 0.5866 -1.3105 14077TIP3 H298806 4.020 9.580 3.631 -0.8498 -0.1482 -1.7388 14078TIP3 OH298807 5.714 5.370 0.412 -0.7046 -0.3317 -0.3892 14078TIP3 H198808 5.738 5.284 0.378 -0.4041 -1.2643 2.0244 14078TIP3 H298809 5.707 5.358 0.506 -0.9088 2.2430 0.0009 14079TIP3 OH298810 10.810 11.560 3.283 -0.6140 0.0000 -0.0178 14079TIP3 H198811 10.785 11.652 3.289 -0.8577 -0.1105 0.7956 14079TIP3 H298812 10.904 11.562 3.266 -0.8873 0.4042 -1.6567 14080TIP3 OH298813 4.563 9.822 8.964 0.1506 -0.7410 0.4542 14080TIP3 H198814 4.644 9.818 8.913 0.1554 -1.1819 0.4895 14080TIP3 H298815 4.494 9.826 8.898 0.2555 1.1459 0.4255 14081TIP3 OH298816 0.529 6.305 12.818 0.1834 -0.2489 0.5127 14081TIP3 H198817 0.597 6.372 12.813 -0.5843 0.5298 0.2006 14081TIP3 H298818 0.548 6.257 12.899 2.3029 -1.4030 -0.5853 14082TIP3 OH298819 5.249 3.407 9.887 0.5638 0.0650 0.3909 14082TIP3 H198820 5.202 3.370 9.812 -0.6073 1.9534 0.1281 14082TIP3 H298821 5.307 3.337 9.915 -3.1651 -2.9576 1.4640 14083TIP3 OH298822 7.211 7.956 12.869 -0.8729 -0.2752 -0.4425 14083TIP3 H198823 7.163 7.898 12.928 -1.7185 -0.6776 -1.4822 14083TIP3 H298824 7.270 7.897 12.820 1.9413 0.3774 1.8804 14084TIP3 OH298825 6.513 1.323 12.609 0.0223 -0.3256 -0.1146 14084TIP3 H198826 6.467 1.370 12.540 0.8946 -0.8584 -1.0896 14084TIP3 H298827 6.474 1.236 12.608 -1.7543 0.3550 1.8446 14085TIP3 OH298828 3.996 6.012 9.302 0.1554 -0.0231 -0.0606 14085TIP3 H198829 4.047 5.932 9.289 1.1385 0.6273 -0.2933 14085TIP3 H298830 3.984 6.048 9.214 2.2273 1.5865 0.2447 14086TIP3 OH298831 0.112 7.128 0.356 0.0911 -0.7493 -0.1091 14086TIP3 H198832 0.089 7.140 0.264 -1.7678 2.1424 0.6255 14086TIP3 H298833 0.031 7.144 0.404 1.8111 1.8953 2.2360 14087TIP3 OH298834 1.570 1.293 0.310 -0.1435 -0.3237 -0.4427 14087TIP3 H198835 1.553 1.219 0.251 -2.1028 -0.1894 -0.1263 14087TIP3 H298836 1.665 1.293 0.322 0.1634 -1.2139 -2.4744 14088TIP3 OH298837 9.441 0.686 1.093 0.2458 -0.4648 -0.0078 14088TIP3 H198838 9.529 0.712 1.064 0.5544 -1.5416 -0.0781 14088TIP3 H298839 9.457 0.624 1.164 -0.4311 -1.5303 -0.7681 14089TIP3 OH298840 0.967 7.518 1.316 0.1456 0.5225 0.8114 14089TIP3 H198841 0.949 7.425 1.323 -1.9403 0.9254 1.3357 14089TIP3 H298842 0.898 7.552 1.260 1.8387 1.5322 -0.8000 14090TIP3 OH298843 11.131 1.567 0.431 -0.3279 0.2472 -0.3936 14090TIP3 H198844 11.125 1.597 0.521 -2.3806 -2.5096 0.5164 14090TIP3 H298845 11.182 1.635 0.386 1.1074 1.5200 2.8738 14091TIP3 OH298846 8.015 8.830 10.997 0.4962 -0.0292 0.0649 14091TIP3 H198847 8.078 8.895 10.966 -1.1963 2.1669 1.0387 14091TIP3 H298848 7.987 8.862 11.083 -1.3500 -1.3587 0.0165 14092TIP3 OH298849 0.738 4.706 2.901 0.6882 -0.0186 -0.0745 14092TIP3 H198850 0.766 4.788 2.942 1.1353 -1.1338 1.9894 14092TIP3 H298851 0.690 4.733 2.823 -1.1635 2.2989 1.7225 14093TIP3 OH298852 4.206 7.495 11.302 0.0957 -0.4149 0.5752 14093TIP3 H198853 4.181 7.495 11.394 1.3406 0.7160 0.9483 14093TIP3 H298854 4.127 7.522 11.255 -0.5163 -0.9137 1.3145 14094TIP3 OH298855 6.395 10.302 1.925 -0.1078 -0.1664 0.6400 14094TIP3 H198856 6.307 10.307 1.962 -0.2198 3.0660 0.2526 14094TIP3 H298857 6.443 10.373 1.967 1.5435 -0.2343 -0.9931 14095TIP3 OH298858 10.265 0.870 11.914 -0.1698 -0.6310 0.5043 14095TIP3 H198859 10.293 0.884 12.005 -2.2225 -0.8908 1.2380 14095TIP3 H298860 10.260 0.959 11.877 -0.3012 -0.4403 0.9712 14096TIP3 OH298861 0.167 8.956 9.516 0.4977 -0.2746 0.4960 14096TIP3 H198862 0.229 9.027 9.496 -1.6943 2.2005 1.8984 14096TIP3 H298863 0.091 8.975 9.461 -0.8067 -0.5017 2.1679 14097TIP3 OH298864 8.250 9.861 2.293 0.7322 -0.1849 -0.0108 14097TIP3 H198865 8.226 9.854 2.386 -1.5172 0.7754 -0.4545 14097TIP3 H298866 8.260 9.955 2.278 1.1984 -0.3429 -0.7317 14098TIP3 OH298867 1.381 5.455 9.791 0.0911 0.1076 0.4863 14098TIP3 H198868 1.476 5.455 9.803 -0.0258 1.1192 1.5860 14098TIP3 H298869 1.348 5.509 9.863 -1.3108 -0.1329 0.0468 14099TIP3 OH298870 6.928 4.723 12.418 0.3322 0.2583 0.0223 14099TIP3 H198871 7.009 4.682 12.449 0.3024 -0.2960 -0.6055 14099TIP3 H298872 6.958 4.790 12.356 0.3466 0.6683 0.4684 14100TIP3 OH298873 3.265 10.226 10.738 -0.0585 0.4048 0.2630 14100TIP3 H198874 3.296 10.139 10.762 1.6151 0.3252 -1.8807 14100TIP3 H298875 3.182 10.211 10.692 -0.9578 0.1942 1.8886 14101TIP3 OH298876 9.128 4.872 9.927 0.2989 -0.2422 0.3808 14101TIP3 H198877 9.127 4.917 9.843 -0.9138 -1.4421 -0.2960 14101TIP3 H298878 9.117 4.941 9.992 1.5046 0.7254 -0.4106 14102TIP3 OH298879 0.026 6.081 1.171 1.1165 0.4126 -0.4075 14102TIP3 H198880 0.026 6.170 1.206 -0.2824 0.1037 0.4789 14102TIP3 H298881 0.048 6.026 1.247 -0.1654 -0.1382 -0.4098 14103TIP3 OH298882 8.319 11.391 12.142 0.2321 0.4083 0.3005 14103TIP3 H198883 8.238 11.360 12.182 1.3758 -0.8259 1.8334 14103TIP3 H298884 8.335 11.331 12.069 0.0499 0.2956 0.3540 14104TIP3 OH298885 2.497 6.712 11.484 -0.1181 0.0498 -0.3476 14104TIP3 H198886 2.502 6.795 11.530 -1.8856 -0.1166 0.2426 14104TIP3 H298887 2.494 6.736 11.391 0.8529 0.5440 -0.2547 14105TIP3 OH298888 2.514 2.498 1.272 0.0359 -0.2168 -0.1971 14105TIP3 H198889 2.549 2.409 1.266 -0.0702 -0.4912 2.2225 14105TIP3 H298890 2.420 2.488 1.255 -0.1783 -0.7989 1.1751 14106TIP3 OH298891 3.144 7.783 13.565 0.1246 0.9280 0.6047 14106TIP3 H198892 3.192 7.728 13.626 0.6769 0.4533 -0.2352 14106TIP3 H298893 3.057 7.744 13.559 0.7162 -0.2898 -0.4978 14107TIP3 OH298894 7.474 0.903 0.710 -0.1232 0.3442 0.0242 14107TIP3 H198895 7.389 0.871 0.742 -0.1153 1.8692 1.7498 14107TIP3 H298896 7.507 0.833 0.655 -1.7342 -1.0080 0.6943 14108TIP3 OH298897 3.161 7.971 11.059 0.1066 0.1920 0.0427 14108TIP3 H198898 3.217 7.913 11.007 1.0079 0.8502 0.2427 14108TIP3 H298899 3.170 7.939 11.148 -1.3186 -0.8405 -0.1410 14109TIP3 OH298900 1.315 7.983 9.225 -0.6593 0.3338 0.2047 14109TIP3 H198901 1.398 7.997 9.271 -0.6715 -2.3746 1.2560 14109TIP3 H298902 1.340 7.957 9.137 -0.2434 -1.6453 0.8485 14110TIP3 OH298903 4.839 9.275 9.853 0.0612 -0.2264 0.3632 14110TIP3 H198904 4.883 9.203 9.898 1.5060 0.8349 0.7109 14110TIP3 H298905 4.878 9.276 9.765 -1.5850 -1.2652 -0.4220 14111TIP3 OH298906 2.042 3.579 10.341 0.4269 0.2903 -0.4226 14111TIP3 H198907 2.004 3.519 10.278 0.6125 0.6103 -0.8480 14111TIP3 H298908 2.021 3.666 10.308 -0.6119 0.4799 0.6608 14112TIP3 OH298909 11.287 7.299 9.270 -0.4070 0.0420 0.0822 14112TIP3 H198910 11.325 7.384 9.294 -0.2621 0.4012 -1.3082 14112TIP3 H298911 11.318 7.239 9.337 -2.5090 1.5039 2.5792 14113TIP3 OH298912 9.319 6.034 2.502 -0.4630 -0.2229 -0.1298 14113TIP3 H198913 9.293 6.009 2.414 0.7469 0.5475 -0.7439 14113TIP3 H298914 9.379 5.965 2.531 1.4965 0.9486 -1.1364 14114TIP3 OH298915 1.084 3.633 0.250 -0.1523 0.1001 -0.0590 14114TIP3 H198916 1.011 3.629 0.313 -0.0883 0.3591 0.0315 14114TIP3 H298917 1.093 3.726 0.230 0.8316 0.1886 0.7170 14115TIP3 OH298918 11.315 7.432 1.011 0.0640 0.1112 -0.4654 14115TIP3 H198919 11.363 7.375 1.070 1.7848 0.8561 -1.0867 14115TIP3 H298920 11.291 7.376 0.937 -0.4570 -0.3738 0.0650 14116TIP3 OH298921 2.545 4.171 1.939 0.3490 -0.7066 -0.2267 14116TIP3 H198922 2.477 4.206 1.882 1.4743 -0.5461 -1.5157 14116TIP3 H298923 2.514 4.190 2.028 -0.0579 1.7298 -0.8245 14117TIP3 OH298924 4.062 5.069 0.122 -0.7943 0.1950 -0.0752 14117TIP3 H198925 4.039 5.024 0.041 0.2269 1.9843 -1.4490 14117TIP3 H298926 4.010 5.150 0.120 2.6313 2.6221 -1.5090 14118TIP3 OH298927 5.326 1.903 10.462 0.0768 -0.2415 0.1872 14118TIP3 H198928 5.418 1.897 10.487 0.4694 -0.6558 -1.2565 14118TIP3 H298929 5.286 1.823 10.495 0.4464 -0.5027 0.0016 14119TIP3 OH298930 3.147 2.455 9.612 -0.2206 -0.3763 -0.1667 14119TIP3 H198931 3.197 2.452 9.694 0.4434 -1.3259 -0.6006 14119TIP3 H298932 3.086 2.528 9.625 1.5801 1.1669 0.2017 14120TIP3 OH298933 11.136 7.606 11.567 -0.4660 -0.2355 -0.0841 14120TIP3 H198934 11.102 7.550 11.497 -0.0304 -0.2780 -0.2649 14120TIP3 H298935 11.203 7.553 11.610 0.2054 0.2655 -0.4859 14121TIP3 OH298936 4.092 1.772 9.902 0.8360 -0.0807 0.7838 14121TIP3 H198937 4.028 1.706 9.927 -1.4667 0.9986 -1.7140 14121TIP3 H298938 4.146 1.730 9.835 -0.3738 0.3224 -0.5124 14122TIP3 OH298939 2.246 7.002 12.889 0.5261 -0.3321 -0.5007 14122TIP3 H198940 2.318 7.005 12.825 2.2076 0.6311 1.3417 14122TIP3 H298941 2.288 6.978 12.971 -1.2308 0.5040 0.6880 14123TIP3 OH298942 2.672 8.090 10.784 -0.0007 -0.5420 0.3230 14123TIP3 H198943 2.592 8.062 10.739 0.8447 -1.8330 -0.4564 14123TIP3 H298944 2.705 8.010 10.826 1.1136 -0.1320 0.2561 14124TIP3 OH298945 5.853 10.933 9.699 0.1485 -0.2325 0.2169 14124TIP3 H198946 5.858 10.901 9.788 0.7453 0.4577 0.4339 14124TIP3 H298947 5.832 10.855 9.647 2.6299 -1.2306 0.5777 14125TIP3 OH298948 7.161 2.366 9.565 -0.2240 0.6933 0.0919 14125TIP3 H198949 7.248 2.364 9.605 -0.5128 0.9939 0.7521 14125TIP3 H298950 7.142 2.275 9.543 0.1555 0.5976 0.1552 14126TIP3 OH298951 1.337 3.757 2.661 0.2093 0.6079 -0.0527 14126TIP3 H198952 1.310 3.849 2.664 1.9164 1.1429 0.0627 14126TIP3 H298953 1.311 3.722 2.747 2.6925 1.9932 1.3970 14127TIP3 OH298954 4.609 0.137 9.546 -0.3484 -0.3252 0.2905 14127TIP3 H198955 4.698 0.157 9.576 -0.3831 0.3712 -0.0315 14127TIP3 H298956 4.553 0.187 9.605 -0.4764 -0.0223 -0.0834 14128TIP3 OH298957 6.503 0.162 9.495 -0.4056 0.0745 0.1044 14128TIP3 H198958 6.488 0.067 9.499 2.5946 -0.6032 -1.7481 14128TIP3 H298959 6.430 0.196 9.444 -0.9848 -1.3919 -0.0890 14129TIP3 OH298960 3.001 4.921 1.850 -0.1868 -0.1136 0.3847 14129TIP3 H198961 3.003 4.966 1.935 -1.7046 0.7544 -0.0099 14129TIP3 H298962 3.093 4.909 1.827 0.2424 0.7602 1.5664 14130TIP3 OH298963 4.990 8.070 12.335 0.7407 -0.4005 0.6535 14130TIP3 H198964 5.053 8.132 12.298 1.7478 -0.5781 1.9816 14130TIP3 H298965 4.989 8.090 12.429 -2.4577 0.7049 0.4976 14131TIP3 OH298966 1.599 5.219 12.921 -0.0698 -0.4772 -0.4900 14131TIP3 H198967 1.657 5.290 12.948 0.9318 -1.4246 -0.0572 14131TIP3 H298968 1.512 5.245 12.952 0.5575 -0.1806 1.1307 14132TIP3 OH298969 6.477 4.454 10.277 -0.0816 0.0126 0.0207 14132TIP3 H198970 6.428 4.530 10.244 -0.6326 -0.0864 0.5928 14132TIP3 H298971 6.418 4.413 10.340 -1.3250 -3.0107 -2.8246 14133TIP3 OH298972 3.433 5.029 13.323 -0.3464 0.3612 -0.2538 14133TIP3 H198973 3.513 5.057 13.277 -0.6808 -0.0441 -1.0937 14133TIP3 H298974 3.375 5.105 13.317 -0.2415 0.4509 -0.1483 14134TIP3 OH298975 3.813 1.450 1.101 0.1020 0.1581 -0.0336 14134TIP3 H198976 3.821 1.368 1.151 -0.7560 0.3631 0.4551 14134TIP3 H298977 3.719 1.468 1.100 0.1944 0.6455 -0.9503 14135TIP3 OH298978 4.414 4.787 12.751 -0.1890 -0.4749 0.6433 14135TIP3 H198979 4.411 4.691 12.752 -3.6760 -0.5157 0.1852 14135TIP3 H298980 4.383 4.812 12.838 3.9629 0.4417 2.0760 14136TIP3 OH298981 4.609 6.525 2.959 0.2392 -0.3337 0.2012 14136TIP3 H198982 4.614 6.463 3.032 1.2282 -1.5407 -0.8434 14136TIP3 H298983 4.692 6.513 2.912 0.1219 1.2589 -0.4611 14137TIP3 OH298984 1.312 9.733 12.531 0.4663 0.9277 0.1340 14137TIP3 H198985 1.316 9.806 12.593 -0.8837 1.3224 -0.2114 14137TIP3 H298986 1.233 9.749 12.480 0.0558 -0.8547 0.1469 14138TIP3 OH298987 5.208 5.941 3.189 -0.7419 -0.3955 -0.3073 14138TIP3 H198988 5.114 5.958 3.191 -0.4332 1.5688 -0.2733 14138TIP3 H298989 5.246 6.010 3.243 0.8074 -0.3839 -1.3484 14139TIP3 OH298990 9.138 7.379 9.195 -0.0597 0.5427 -0.0299 14139TIP3 H198991 9.131 7.407 9.286 1.1877 0.0390 0.2440 14139TIP3 H298992 9.200 7.440 9.156 1.1517 -0.5697 0.0660 14140TIP3 OH298993 0.459 4.171 1.513 0.2529 0.3304 0.3425 14140TIP3 H198994 0.526 4.226 1.473 1.1025 -0.8528 0.0850 14140TIP3 H298995 0.507 4.114 1.573 -0.2367 -1.6606 -1.0441 14141TIP3 OH298996 0.176 10.680 10.201 0.2029 -0.6013 -0.7881 14141TIP3 H198997 0.233 10.740 10.153 -0.8185 -0.8064 -2.3212 14141TIP3 H298998 0.093 10.727 10.210 0.0975 -0.9191 0.0196 14142TIP3 OH298999 6.174 7.323 10.770 -0.4393 -0.0323 -0.2543 14142TIP3 H199000 6.154 7.246 10.823 -1.3126 0.1507 -0.3042 14142TIP3 H299001 6.203 7.287 10.686 -1.5607 -0.3209 -0.5399 14143TIP3 OH299002 1.857 5.261 13.389 -0.2056 -0.0408 0.2560 14143TIP3 H199003 1.839 5.337 13.445 0.0187 1.2893 -1.3791 14143TIP3 H299004 1.933 5.288 13.338 -0.6544 -1.0457 -0.9707 14144TIP3 OH299005 5.091 4.027 1.899 0.1778 0.1559 0.1271 14144TIP3 H199006 5.070 4.035 1.992 -0.5033 2.9006 -0.1782 14144TIP3 H299007 5.091 4.117 1.867 3.6644 -0.4094 -1.8799 14145TIP3 OH299008 6.773 8.396 4.246 -0.4944 -0.0994 0.0395 14145TIP3 H199009 6.747 8.484 4.274 1.0889 -0.1455 1.7909 14145TIP3 H299010 6.689 8.350 4.236 -1.3252 1.3803 -0.2364 14146TIP3 OH299011 7.383 8.044 3.792 0.2516 0.5981 0.3162 14146TIP3 H199012 7.407 8.069 3.882 2.4781 -1.4075 0.3821 14146TIP3 H299013 7.458 8.073 3.739 -1.2031 2.1247 -1.0332 14147TIP3 OH299014 8.326 11.030 3.541 0.3137 0.4285 -0.1211 14147TIP3 H199015 8.295 10.973 3.471 -2.9369 0.6283 1.0241 14147TIP3 H299016 8.382 10.974 3.595 1.0020 -0.3304 -1.5686 14148TIP3 OH299017 0.554 5.045 10.456 -0.5526 -0.1252 0.0938 14148TIP3 H199018 0.514 5.048 10.543 -0.0412 0.1521 0.3233 14148TIP3 H299019 0.634 5.096 10.465 -1.3277 1.3531 -0.9625 14149TIP3 OH299020 11.528 4.224 9.071 -0.4997 0.1583 0.0465 14149TIP3 H199021 11.490 4.212 8.984 0.6025 -1.1712 -0.2781 14149TIP3 H299022 11.456 4.210 9.131 -0.4726 -3.0199 -0.5195 14150TIP3 OH299023 9.877 0.397 12.373 0.0766 0.2600 -0.5247 14150TIP3 H199024 9.858 0.482 12.332 0.0352 0.6199 0.2308 14150TIP3 H299025 9.927 0.419 12.451 0.0482 -0.4161 -0.3166 14151TIP3 OH299026 10.233 7.410 0.961 0.3678 0.0310 -0.4640 14151TIP3 H199027 10.145 7.375 0.977 -0.7202 1.0553 -3.5296 14151TIP3 H299028 10.240 7.485 1.019 0.0225 -1.1561 1.1830 14152TIP3 OH299029 3.942 6.436 12.684 0.1549 -0.3285 0.0350 14152TIP3 H199030 4.007 6.484 12.632 -0.7913 0.1763 -0.7246 14152TIP3 H299031 3.870 6.498 12.696 0.0902 -0.6503 1.4502 14153TIP3 OH299032 11.104 9.726 11.157 -0.2086 0.3982 1.1848 14153TIP3 H199033 11.074 9.690 11.074 2.9462 0.4597 -0.1037 14153TIP3 H299034 11.065 9.814 11.161 -0.2893 0.4489 -0.3019 14154TIP3 OH299035 10.592 9.296 10.275 0.9951 0.4379 0.2365 14154TIP3 H199036 10.636 9.380 10.288 2.6863 -0.3285 -0.3327 14154TIP3 H299037 10.639 9.235 10.332 1.9440 -0.7907 -1.7559 14155TIP3 OH299038 0.942 7.468 3.916 0.0098 0.5130 -0.4362 14155TIP3 H199039 0.903 7.381 3.902 0.9714 -0.0498 0.2848 14155TIP3 H299040 0.870 7.521 3.950 -0.7920 0.2316 -1.6106 14156TIP3 OH299041 10.819 5.295 9.450 -0.3228 -0.0845 -0.6139 14156TIP3 H199042 10.780 5.291 9.363 0.1593 1.5816 -0.9356 14156TIP3 H299043 10.912 5.316 9.434 -0.7188 2.8805 0.2918 14157TIP3 OH299044 4.930 8.948 2.967 -0.0607 -0.2362 -0.0678 14157TIP3 H199045 5.017 8.969 2.933 -0.7680 -1.3800 -2.8735 14157TIP3 H299046 4.945 8.884 3.037 1.3377 -0.7191 -0.7925 14158TIP3 OH299047 10.730 4.807 10.303 -0.3926 0.1104 -0.5064 14158TIP3 H199048 10.726 4.757 10.221 2.1783 -1.5660 0.2856 14158TIP3 H299049 10.782 4.752 10.362 -0.8080 2.0032 1.7489 14159TIP3 OH299050 6.226 5.705 3.771 0.1203 -0.3061 -0.6504 14159TIP3 H199051 6.205 5.730 3.681 -0.9858 1.2486 -0.0143 14159TIP3 H299052 6.237 5.610 3.768 -0.6737 -0.3788 -2.2825 14160TIP3 OH299053 1.721 2.651 2.593 0.4767 0.9447 0.3295 14160TIP3 H199054 1.686 2.632 2.506 2.1159 1.4175 -0.4764 14160TIP3 H299055 1.645 2.679 2.644 -0.7032 -0.3756 -0.6187 14161TIP3 OH299056 6.807 9.969 12.137 -0.1887 0.1997 0.3292 14161TIP3 H199057 6.875 9.930 12.083 0.5927 1.8648 0.0382 14161TIP3 H299058 6.753 9.895 12.166 1.7704 -1.1894 0.6287 14162TIP3 OH299059 8.205 2.852 0.213 0.9729 -0.6216 0.0017 14162TIP3 H199060 8.187 2.936 0.170 0.9080 1.5308 3.7845 14162TIP3 H299061 8.174 2.786 0.151 0.6465 2.1151 -3.0048 14163TIP3 OH299062 11.292 2.184 10.120 0.2035 -0.4305 0.0154 14163TIP3 H199063 11.342 2.122 10.173 0.0837 -0.0938 0.5371 14163TIP3 H299064 11.205 2.145 10.113 -0.2882 0.3085 1.5266 14164TIP3 OH299065 11.489 3.747 12.968 -0.0319 -0.1965 -0.2751 14164TIP3 H199066 11.414 3.687 12.976 -0.7902 0.9327 1.7704 14164TIP3 H299067 11.505 3.777 13.058 -0.0530 3.0958 -1.2525 14165TIP3 OH299068 3.254 8.672 10.489 0.4830 -0.0235 -0.0210 14165TIP3 H199069 3.294 8.621 10.418 0.1761 -0.2355 -0.0405 14165TIP3 H299070 3.171 8.703 10.453 0.5430 0.2641 0.0856 14166TIP3 OH299071 2.715 0.806 13.496 -0.6930 -0.0080 -0.0060 14166TIP3 H199072 2.748 0.722 13.462 -2.1716 -0.8735 0.5740 14166TIP3 H299073 2.782 0.836 13.557 -0.0624 -0.6915 -0.3563 14167TIP3 OH299074 4.186 9.710 1.555 0.6684 -0.3251 -0.3143 14167TIP3 H199075 4.123 9.780 1.538 0.8760 -0.4869 -1.9685 14167TIP3 H299076 4.265 9.737 1.507 1.6214 -0.4704 1.1338 14168TIP3 OH299077 2.588 11.379 0.918 0.1769 -0.6128 -0.2030 14168TIP3 H199078 2.681 11.380 0.892 -0.2644 -0.8025 -1.8756 14168TIP3 H299079 2.568 11.470 0.936 1.5274 -0.8882 3.5624 14169TIP3 OH299080 5.405 3.934 12.519 -0.5684 0.5258 0.4746 14169TIP3 H199081 5.333 3.880 12.487 0.5584 -0.8979 0.1980 14169TIP3 H299082 5.378 3.961 12.607 -0.4728 -2.0152 1.3759 14170TIP3 OH299083 5.157 4.069 10.483 0.7166 -0.4411 0.4737 14170TIP3 H199084 5.141 4.059 10.576 2.3236 -0.6251 0.7680 14170TIP3 H299085 5.195 3.985 10.456 0.3142 -0.3781 -0.3414 14171TIP3 OH299086 0.995 5.749 0.665 -0.2004 0.1604 -0.6190 14171TIP3 H199087 1.006 5.782 0.576 -1.6898 0.6684 -0.6480 14171TIP3 H299088 0.950 5.819 0.711 1.0580 0.1256 0.7052 14172TIP3 OH299089 5.815 5.830 10.402 -0.8177 -0.1292 0.5717 14172TIP3 H199090 5.869 5.773 10.347 -1.9802 -0.5676 -0.1635 14172TIP3 H299091 5.824 5.793 10.490 -1.0720 -1.1179 0.2068 14173TIP3 OH299092 1.763 4.191 13.597 -0.2839 -0.4054 -0.1978 14173TIP3 H199093 1.821 4.173 13.523 -0.9966 -0.1322 -0.8341 14173TIP3 H299094 1.708 4.113 13.605 0.8071 -1.0795 1.0335 14174TIP3 OH299095 9.806 9.739 0.031 -0.5548 -0.2854 0.6131 14174TIP3 H199096 9.790 9.801 0.103 -3.9396 -0.6317 0.3164 14174TIP3 H299097 9.841 9.793 -0.040 -1.9295 1.0166 0.8886 14175TIP3 OH299098 5.203 8.614 13.514 0.3301 -0.1667 -0.2229 14175TIP3 H199099 5.229 8.706 13.523 0.8169 -0.2527 -0.6696 14175TIP3 H299100 5.192 8.602 13.419 -1.6261 -0.0715 -0.0517 14176TIP3 OH299101 9.010 3.328 10.841 -0.1689 0.6414 0.8324 14176TIP3 H199102 8.985 3.348 10.931 -0.7668 0.8243 0.6291 14176TIP3 H299103 8.938 3.363 10.788 -0.8919 -1.3709 0.4076 14177TIP3 OH299104 7.242 8.757 11.082 0.2202 0.1010 0.4277 14177TIP3 H199105 7.277 8.830 11.133 2.4585 -0.0359 -0.8066 14177TIP3 H299106 7.172 8.796 11.029 -1.0973 0.5470 2.3714 14178TIP3 OH299107 0.553 1.331 2.038 0.4398 0.2650 0.6513 14178TIP3 H199108 0.527 1.246 2.072 1.9970 -0.5997 -0.2076 14178TIP3 H299109 0.644 1.319 2.010 0.3189 1.8664 -0.5946 14179TIP3 OH299110 0.072 10.380 0.994 -0.0283 -0.3174 0.0333 14179TIP3 H199111 0.141 10.427 1.041 -0.2761 -0.1373 0.2203 14179TIP3 H299112 -0.002 10.380 1.054 -0.7654 1.0127 -0.8218 14180TIP3 OH299113 4.414 6.079 11.146 0.2823 0.6974 -0.0807 14180TIP3 H199114 4.476 6.019 11.105 0.0626 0.4360 -0.0340 14180TIP3 H299115 4.333 6.029 11.153 0.6116 0.3257 1.6914 14181TIP3 OH299116 3.998 9.298 0.589 -0.3481 -0.1146 0.5303 14181TIP3 H199117 4.055 9.333 0.657 -2.3688 0.7157 1.8993 14181TIP3 H299118 4.022 9.347 0.510 0.3963 0.6392 1.2031 14182TIP3 OH299119 8.332 4.745 12.377 -0.4767 0.0982 0.1941 14182TIP3 H199120 8.344 4.811 12.309 -1.0683 0.7365 0.6994 14182TIP3 H299121 8.297 4.669 12.330 -2.8466 1.1966 0.0461 14183TIP3 OH299122 2.404 5.593 13.130 0.1405 -0.6427 0.0574 14183TIP3 H199123 2.415 5.501 13.153 -0.5131 -0.4962 1.0220 14183TIP3 H299124 2.316 5.615 13.161 -0.4759 -0.1828 -1.8514 14184TIP3 OH299125 0.640 4.233 9.646 -0.0980 -0.2338 0.3659 14184TIP3 H199126 0.643 4.173 9.721 -0.9575 -1.5230 -0.5851 14184TIP3 H299127 0.645 4.176 9.569 -1.1818 0.8912 -0.5847 14185TIP3 OH299128 11.068 5.593 0.088 -0.0615 0.2653 0.3248 14185TIP3 H199129 11.023 5.605 0.004 1.5928 -1.8367 -0.9438 14185TIP3 H299130 11.028 5.515 0.126 1.3551 -0.7025 -0.0865 14186TIP3 OH299131 2.324 1.525 10.750 -0.4346 -0.6470 0.0347 14186TIP3 H199132 2.274 1.445 10.767 0.0466 -0.7590 0.9624 14186TIP3 H299133 2.377 1.504 10.673 -1.0642 -0.8643 -0.3496 14187TIP3 OH299134 3.513 3.303 11.113 0.3157 0.3058 0.2120 14187TIP3 H199135 3.543 3.270 11.198 -0.5958 2.0825 1.2727 14187TIP3 H299136 3.574 3.264 11.050 -0.0575 -2.4638 1.4516 14188TIP3 OH299137 2.869 4.867 2.186 -0.0388 -0.0219 -0.5926 14188TIP3 H199138 2.886 4.773 2.178 -1.8392 -0.5877 1.3729 14188TIP3 H299139 2.928 4.907 2.123 0.8730 -2.4570 -1.4088 14189TIP3 OH299140 9.547 0.284 11.768 0.5226 -0.2490 -0.1759 14189TIP3 H199141 9.597 0.203 11.776 -0.6324 -0.9751 0.0080 14189TIP3 H299142 9.465 0.266 11.814 -0.1298 0.7118 -0.9074 14190TIP3 OH299143 9.799 7.118 8.617 -0.0953 -0.4353 -0.9151 14190TIP3 H199144 9.864 7.157 8.559 0.5165 -2.6232 -1.7940 14190TIP3 H299145 9.737 7.075 8.558 -0.5287 -1.1087 0.0113 14191TIP3 OH299146 6.364 7.250 10.245 0.1235 -0.1327 -0.0354 14191TIP3 H199147 6.358 7.276 10.337 -1.9651 -0.6403 0.0361 14191TIP3 H299148 6.382 7.331 10.198 0.9451 0.1761 0.7770 14192TIP3 OH299149 6.008 9.590 12.269 -0.2640 0.2216 0.3778 14192TIP3 H199150 5.924 9.551 12.245 0.5740 -1.7831 0.4977 14192TIP3 H299151 6.073 9.542 12.218 0.9141 1.0140 1.0637 14193TIP3 OH299152 11.097 8.523 10.152 0.7054 0.0164 0.2444 14193TIP3 H199153 11.164 8.576 10.195 1.1609 -0.2303 -0.1539 14193TIP3 H299154 11.146 8.454 10.107 0.2937 0.6595 -1.2411 14194TIP3 OH299155 10.799 3.097 9.887 -0.3554 0.2617 -0.0193 14194TIP3 H199156 10.723 3.147 9.857 -0.2655 1.9073 2.1916 14194TIP3 H299157 10.770 3.057 9.970 0.1304 -2.0356 -0.8829 14195TIP3 OH299158 9.391 11.571 0.385 0.1074 0.1946 0.7181 14195TIP3 H199159 9.296 11.585 0.391 -0.1665 -1.2355 0.2242 14195TIP3 H299160 9.404 11.482 0.418 1.1218 -0.0547 -0.2817 14196TIP3 OH299161 5.934 9.194 10.179 0.1390 -0.7202 0.3380 14196TIP3 H199162 5.844 9.161 10.180 -1.0903 2.3136 1.7988 14196TIP3 H299163 5.932 9.267 10.117 1.8707 -1.1272 -0.2658 14197TIP3 OH299164 5.098 9.007 2.318 -0.5541 0.1532 -0.3106 14197TIP3 H199165 5.134 8.952 2.387 -1.3998 -0.3443 -0.2562 14197TIP3 H299166 5.004 8.988 2.318 -0.6065 0.3392 -1.4186 14198TIP3 OH299167 9.895 0.292 11.919 0.0117 -0.4281 0.4928 14198TIP3 H199168 9.953 0.245 11.977 -0.3519 -0.0695 1.1583 14198TIP3 H299169 9.925 0.270 11.831 0.5925 -0.9369 0.8173 14199TIP3 OH299170 6.973 1.450 11.674 0.2235 0.4692 -0.0572 14199TIP3 H199171 6.971 1.374 11.617 1.9745 1.5506 -1.6789 14199TIP3 H299172 6.941 1.522 11.621 -1.3860 0.9303 1.4446 14200TIP3 OH299173 8.398 0.472 12.372 0.0829 -0.0215 -0.3963 14200TIP3 H199174 8.358 0.557 12.392 -0.9043 -0.7122 0.7067 14200TIP3 H299175 8.481 0.494 12.330 0.6032 1.5185 1.3066 14201TIP3 OH299176 8.717 2.417 1.651 0.2712 -0.0270 -0.1341 14201TIP3 H199177 8.627 2.414 1.682 -0.3603 -1.3591 -1.9399 14201TIP3 H299178 8.770 2.389 1.726 -0.8213 0.5263 0.8679 14202TIP3 OH299179 3.287 1.215 13.018 -0.1451 0.3873 0.0370 14202TIP3 H199180 3.368 1.179 12.981 0.1768 0.1262 0.9839 14202TIP3 H299181 3.247 1.141 13.063 0.1135 1.0019 1.3083 14203TIP3 OH299182 4.184 7.802 12.144 -0.4144 -0.4422 0.1716 14203TIP3 H199183 4.265 7.751 12.137 0.1690 0.1302 2.1651 14203TIP3 H299184 4.122 7.744 12.188 -0.5436 -0.2911 0.1892 14204TIP3 OH299185 4.372 5.843 10.750 0.4435 0.0877 0.4686 14204TIP3 H199186 4.381 5.938 10.754 2.0938 -0.0969 2.4488 14204TIP3 H299187 4.283 5.826 10.779 -0.2064 1.0333 -0.8311 14205TIP3 OH299188 11.227 6.483 2.197 -0.4206 0.8529 0.4562 14205TIP3 H199189 11.247 6.512 2.286 -0.4142 0.4538 0.5862 14205TIP3 H299190 11.299 6.425 2.174 0.0554 1.6646 -0.1577 14206TIP3 OH299191 0.042 3.074 10.947 -0.6686 -0.6804 0.2670 14206TIP3 H199192 0.052 3.102 10.856 0.3797 -1.0900 0.2417 14206TIP3 H299193 -0.016 3.139 10.986 -1.5315 -0.7763 -0.8087 14207TIP3 OH299194 4.768 5.631 3.470 0.0460 0.6448 0.1404 14207TIP3 H199195 4.678 5.598 3.472 -0.3138 1.6320 1.2178 14207TIP3 H299196 4.762 5.720 3.505 1.5398 0.4804 0.9141 14208TIP3 OH299197 11.003 8.444 1.050 0.0624 0.2102 0.3990 14208TIP3 H199198 10.967 8.498 0.979 1.9034 -0.0032 -0.7562 14208TIP3 H299199 10.942 8.371 1.058 1.1288 -1.2132 -2.8631 14209TIP3 OH299200 10.564 8.814 0.870 -0.3993 -0.0165 0.0732 14209TIP3 H199201 10.493 8.750 0.864 -1.8386 1.5059 0.1083 14209TIP3 H299202 10.573 8.832 0.964 -0.8148 0.6791 -0.0129 14210TIP3 OH299203 7.322 3.979 9.591 -0.0602 0.2193 0.4518 14210TIP3 H199204 7.370 3.966 9.673 2.6822 2.4478 -0.6374 14210TIP3 H299205 7.271 3.899 9.581 -1.6135 0.3412 4.9095 14211TIP3 OH299206 11.083 2.549 12.438 -0.3393 0.2571 1.1187 14211TIP3 H199207 11.074 2.642 12.456 -1.6675 1.0223 -2.5141 14211TIP3 H299208 10.994 2.515 12.444 -0.2185 -0.2463 0.2978 14212TIP3 OH299209 4.172 8.015 10.457 0.4053 0.5992 -0.5992 14212TIP3 H199210 4.262 8.045 10.468 0.6540 -0.3470 0.0827 14212TIP3 H299211 4.149 7.977 10.542 -0.5570 0.5997 -0.8471 14213TIP3 OH299212 4.523 11.172 11.047 0.5233 0.8179 0.0152 14213TIP3 H199213 4.444 11.175 11.101 0.3253 1.8213 -0.3107 14213TIP3 H299214 4.590 11.136 11.105 -0.2959 -0.6505 0.1099 14214TIP3 OH299215 4.551 0.668 12.036 -0.2802 -0.2007 -0.2599 14214TIP3 H199216 4.502 0.730 11.982 -0.5538 0.6992 0.9665 14214TIP3 H299217 4.637 0.707 12.046 -0.3314 -0.1994 0.2065 14215TIP3 OH299218 5.035 6.184 10.972 -0.3553 0.1677 -0.4199 14215TIP3 H199219 4.999 6.232 10.897 1.1774 -0.4106 -1.5864 14215TIP3 H299220 5.123 6.160 10.944 0.4461 0.3448 1.7903 14216TIP3 OH299221 9.295 8.488 1.589 -0.1876 0.4391 -0.6672 14216TIP3 H199222 9.376 8.443 1.613 0.0541 0.8874 -0.6278 14216TIP3 H299223 9.252 8.429 1.527 0.0137 0.0542 -0.4410 14217TIP3 OH299224 6.713 9.661 10.404 -0.2254 0.3120 -0.4013 14217TIP3 H199225 6.677 9.635 10.319 -0.0965 -1.7521 0.1366 14217TIP3 H299226 6.807 9.643 10.397 0.1113 1.9531 -0.4466 14218TIP3 OH299227 7.689 4.717 8.562 0.0218 0.0724 -0.0068 14218TIP3 H199228 7.681 4.687 8.471 2.1017 -0.8266 0.0458 14218TIP3 H299229 7.668 4.640 8.614 0.1631 0.1966 0.2331 14219TIP3 OH299230 6.983 10.930 11.508 0.7946 -0.3975 -0.7101 14219TIP3 H199231 7.026 11.004 11.465 1.3646 -1.1510 -1.4793 14219TIP3 H299232 7.000 10.942 11.601 1.1538 0.2609 -0.8597 14220TIP3 OH299233 8.084 1.138 9.562 -0.2506 -0.2449 0.0700 14220TIP3 H199234 8.063 1.067 9.502 1.2116 -0.5716 -0.0942 14220TIP3 H299235 8.131 1.202 9.509 -0.3472 0.1988 0.5102 14221TIP3 OH299236 3.980 6.754 3.614 0.1145 -0.2926 -0.3883 14221TIP3 H199237 4.023 6.669 3.622 0.3097 -0.2035 -0.4965 14221TIP3 H299238 4.045 6.811 3.573 0.3486 0.1824 0.6015 14222TIP3 OH299239 10.403 7.260 12.076 -0.1269 -0.1148 -0.3328 14222TIP3 H199240 10.435 7.175 12.046 -0.2860 0.2893 -1.7242 14222TIP3 H299241 10.324 7.275 12.024 -1.0240 0.1569 1.0701 14223TIP3 OH299242 5.690 4.510 0.953 0.0424 0.2266 0.1038 14223TIP3 H199243 5.617 4.569 0.934 -0.5316 -0.3475 0.5054 14223TIP3 H299244 5.655 4.422 0.940 0.6636 -0.0551 0.2845 14224TIP3 OH299245 2.775 8.063 9.116 -0.6076 -0.1793 -0.0980 14224TIP3 H199246 2.852 8.052 9.172 -1.3698 0.0499 1.0299 14224TIP3 H299247 2.807 8.115 9.043 -0.0328 1.3818 1.1905 14225TIP3 OH299248 2.133 7.556 12.918 -0.3999 0.6916 -0.1596 14225TIP3 H199249 2.099 7.596 12.838 -0.8775 -0.2910 -0.4605 14225TIP3 H299250 2.089 7.471 12.924 0.7348 0.1046 0.3393 14226TIP3 OH299251 9.838 0.270 13.412 0.8509 0.1426 -0.2382 14226TIP3 H199252 9.906 0.241 13.473 1.9611 -0.6635 -1.7730 14226TIP3 H299253 9.761 0.219 13.435 0.8853 0.7252 1.2401 14227TIP3 OH299254 9.162 9.179 0.256 -0.6442 0.4715 -0.6394 14227TIP3 H199255 9.129 9.237 0.325 0.7741 0.2953 0.2414 14227TIP3 H299256 9.257 9.178 0.270 -0.2056 1.1131 -3.1371 14228TIP3 OH299257 3.989 7.192 0.665 -0.2884 0.0517 0.2192 14228TIP3 H199258 4.005 7.240 0.583 0.2424 1.8513 1.3026 14228TIP3 H299259 4.077 7.177 0.700 -0.5415 0.0021 0.8274 14229TIP3 OH299260 3.485 6.824 13.451 -0.4637 0.4147 -0.3764 14229TIP3 H199261 3.406 6.857 13.493 0.0623 -0.8527 1.7552 14229TIP3 H299262 3.534 6.782 13.521 2.1628 1.1976 -1.5896 14230TIP3 OH299263 7.018 9.936 8.236 -0.1744 0.4037 -0.4534 14230TIP3 H199264 6.938 9.958 8.283 -0.5986 1.8621 -1.7656 14230TIP3 H299265 7.075 10.012 8.247 1.1070 -0.6533 0.5497 14231TIP3 OH299266 3.425 9.432 4.655 0.1444 -0.5078 -0.9417 14231TIP3 H199267 3.373 9.479 4.720 0.5519 0.0798 -1.0250 14231TIP3 H299268 3.445 9.348 4.695 -0.8828 -0.7503 -0.9181 14232TIP3 OH299269 1.545 3.430 9.043 -0.1538 0.0580 -0.4274 14232TIP3 H199270 1.476 3.431 9.109 0.9646 1.0186 0.7972 14232TIP3 H299271 1.526 3.353 8.989 -0.0595 -1.9354 2.1811 14233TIP3 OH299272 10.339 7.169 12.424 -0.1733 0.2054 0.1318 14233TIP3 H199273 10.321 7.261 12.442 -0.1780 -0.0579 1.5933 14233TIP3 H299274 10.359 7.131 12.510 -1.0534 -1.3564 -0.3154 14234TIP3 OH299275 2.394 1.755 0.176 -0.2735 -0.2624 -0.3256 14234TIP3 H199276 2.329 1.720 0.236 -0.6484 0.4355 -0.3164 14234TIP3 H299277 2.429 1.832 0.221 1.5152 -1.3600 0.2605 14235TIP3 OH299278 6.395 11.158 12.471 -1.1280 0.3491 0.6152 14235TIP3 H199279 6.394 11.253 12.487 0.0722 1.0157 -2.5016 14235TIP3 H299280 6.333 11.146 12.399 0.2133 -0.8905 -0.3786 14236TIP3 OH299281 2.817 3.113 10.812 -0.0861 -0.4347 0.2926 14236TIP3 H199282 2.734 3.072 10.836 0.4279 -1.0258 1.1191 14236TIP3 H299283 2.806 3.138 10.720 -1.4590 0.2506 0.6222 14237TIP3 OH299284 3.967 0.588 2.380 -0.3570 -0.1185 0.0456 14237TIP3 H199285 3.957 0.651 2.451 -0.4180 1.3497 -1.2128 14237TIP3 H299286 3.884 0.540 2.379 -0.6491 0.3637 0.4941 14238TIP3 OH299287 2.877 10.734 9.064 0.0658 -0.0754 0.3003 14238TIP3 H199288 2.820 10.720 8.988 -1.2407 0.3148 1.1719 14238TIP3 H299289 2.954 10.778 9.028 -0.1734 -0.5980 -0.9126 14239TIP3 OH299290 6.094 8.669 10.744 -0.1924 -0.7499 0.1107 14239TIP3 H199291 6.083 8.702 10.655 -1.1882 1.3790 0.9568 14239TIP3 H299292 6.171 8.715 10.777 -1.1842 0.2594 1.0829 14240TIP3 OH299293 3.880 5.631 9.737 0.3317 -0.2360 0.1174 14240TIP3 H199294 3.829 5.550 9.737 -0.2342 0.1099 -0.2062 14240TIP3 H299295 3.840 5.684 9.807 0.0578 0.1473 -0.3216 14241TIP3 OH299296 5.250 9.441 12.943 -0.1132 -0.4881 0.0331 14241TIP3 H199297 5.333 9.475 12.909 -0.6628 -0.2055 -1.0572 14241TIP3 H299298 5.254 9.347 12.924 -0.3619 -0.3529 -0.7327 14242TIP3 OH299299 6.828 7.746 10.792 0.0930 -0.3232 -0.0581 14242TIP3 H199300 6.780 7.819 10.831 -0.7574 -1.5213 1.2729 14242TIP3 H299301 6.897 7.726 10.856 -0.8216 -1.8081 0.5424 14243TIP3 OH299302 5.726 8.337 12.225 0.6042 0.0400 0.8296 14243TIP3 H199303 5.740 8.405 12.159 -0.7251 0.2324 0.7148 14243TIP3 H299304 5.805 8.340 12.279 1.5221 0.1799 -0.4678 14244TIP3 OH299305 9.163 6.728 9.731 -0.3099 -0.2260 -0.2621 14244TIP3 H199306 9.193 6.814 9.761 1.1357 -0.0313 -2.1178 14244TIP3 H299307 9.076 6.718 9.771 0.0766 1.4669 1.1139 14245TIP3 OH299308 7.604 9.001 9.915 -0.0780 -0.2009 -0.0762 14245TIP3 H199309 7.679 9.060 9.915 1.3309 -1.8788 -0.0218 14245TIP3 H299310 7.597 8.970 10.005 -0.8484 -0.0418 -0.0788 14246TIP3 OH299311 6.074 5.747 9.989 0.6560 0.0248 -0.0102 14246TIP3 H199312 6.096 5.840 9.985 -0.7339 0.3479 -1.8415 14246TIP3 H299313 5.979 5.745 9.974 0.7555 -1.7224 -0.5948 14247TIP3 OH299314 6.141 10.863 11.868 0.2018 -0.3175 -0.4428 14247TIP3 H199315 6.208 10.822 11.923 -0.3965 -0.4336 0.2150 14247TIP3 H299316 6.088 10.914 11.929 0.1655 0.4213 -1.0718 14248TIP3 OH299317 1.324 11.119 11.828 -0.2511 0.2068 -0.6334 14248TIP3 H199318 1.254 11.169 11.869 -0.3337 -0.8129 0.5609 14248TIP3 H299319 1.292 11.097 11.741 -2.3610 -1.9573 0.5525 14249TIP3 OH299320 6.772 10.693 12.408 -0.1423 -0.3560 0.3158 14249TIP3 H199321 6.753 10.782 12.378 -0.2293 -0.7472 -0.8175 14249TIP3 H299322 6.690 10.645 12.397 0.2096 -0.8620 -0.1580 14250TIP3 OH299323 4.014 5.304 9.593 -0.2607 -0.1897 0.2746 14250TIP3 H199324 4.027 5.214 9.621 -0.4319 -0.3157 -0.0443 14250TIP3 H299325 3.972 5.346 9.668 1.0061 -0.0321 0.9168 14251TIP3 OH299326 4.887 3.578 0.324 -0.3041 0.5732 0.1876 14251TIP3 H199327 4.934 3.656 0.298 -0.6731 1.0258 0.8514 14251TIP3 H299328 4.896 3.574 0.419 -2.5648 1.3314 0.4838 14252TIP3 OH299329 6.636 6.012 8.768 0.1113 0.3815 -0.1716 14252TIP3 H199330 6.587 6.082 8.724 0.4888 0.4214 -0.5383 14252TIP3 H299331 6.724 6.019 8.732 0.6175 0.8780 1.1230 14253TIP3 OH299332 9.826 10.554 12.726 -0.1839 -0.2464 -0.4227 14253TIP3 H199333 9.785 10.495 12.663 -0.2367 0.6422 -1.2393 14253TIP3 H299334 9.770 10.632 12.726 0.3462 0.1467 0.0128 14254TIP3 OH299335 4.098 6.158 11.094 0.3340 -0.4775 -0.1031 14254TIP3 H199336 4.095 6.233 11.153 -1.5185 -0.2969 -0.3759 14254TIP3 H299337 4.142 6.089 11.145 1.8918 0.6940 0.2067 14255TIP3 OH299338 7.822 7.930 8.868 0.5891 1.0740 -0.0519 14255TIP3 H199339 7.824 7.871 8.793 1.0171 2.3918 -1.1270 14255TIP3 H299340 7.812 8.017 8.830 -2.8336 1.5494 1.5665 14256TIP3 OH299341 8.560 9.961 2.357 0.0466 -0.6332 -0.4671 14256TIP3 H199342 8.505 9.885 2.340 1.1999 -1.9880 1.5064 14256TIP3 H299343 8.514 10.010 2.425 -0.8885 0.7516 -1.9943 14257TIP3 OH299344 2.818 2.350 11.222 -0.0401 -0.0427 0.3221 14257TIP3 H199345 2.875 2.331 11.297 -1.7460 -4.1203 0.8719 14257TIP3 H299346 2.868 2.412 11.169 2.9678 -0.0370 2.8509 14258TIP3 OH299347 3.423 7.023 1.755 0.1394 -0.4138 -0.5234 14258TIP3 H199348 3.360 7.072 1.808 1.3158 0.3140 0.2328 14258TIP3 H299349 3.472 6.971 1.818 2.1203 1.0939 -0.7246 14259TIP3 OH299350 7.166 2.534 1.134 -0.7655 -0.1553 0.2788 14259TIP3 H199351 7.151 2.558 1.043 -0.6617 0.7528 0.4936 14259TIP3 H299352 7.240 2.474 1.132 0.4342 1.2855 -0.0750 14260TIP3 OH299353 4.501 2.637 1.426 0.0735 -0.0136 0.2178 14260TIP3 H199354 4.449 2.566 1.464 -1.0399 -0.7728 -2.4666 14260TIP3 H299355 4.442 2.713 1.428 -0.0894 -0.1249 -0.1811 14261TIP3 OH299356 8.003 10.328 11.821 0.1874 0.0144 -0.4046 14261TIP3 H199357 7.919 10.289 11.844 -1.1316 2.1733 -1.2511 14261TIP3 H299358 8.034 10.369 11.902 -1.4913 2.4334 -0.8866 14262TIP3 OH299359 0.168 10.195 12.138 0.2228 -0.2212 -0.0101 14262TIP3 H199360 0.240 10.246 12.176 0.2171 -0.4290 0.2811 14262TIP3 H299361 0.121 10.257 12.083 1.0628 -0.2499 -0.7967 14263TIP3 OH299362 3.286 8.841 9.950 0.0932 -0.4327 -0.6244 14263TIP3 H199363 3.315 8.878 9.866 -1.7317 0.6503 -0.8191 14263TIP3 H299364 3.222 8.903 9.983 0.6573 -0.9291 1.5412 14264TIP3 OH299365 3.492 8.647 2.588 -0.3373 -0.0914 0.4348 14264TIP3 H199366 3.518 8.636 2.497 -0.6263 0.8106 0.2381 14264TIP3 H299367 3.569 8.619 2.638 -0.2688 -0.8365 -0.0700 14265TIP3 OH299368 11.238 0.549 10.587 -0.0191 -1.0719 0.3083 14265TIP3 H199369 11.272 0.548 10.497 0.2926 -2.2876 0.4180 14265TIP3 H299370 11.143 0.542 10.576 -0.2091 1.1276 0.0373 14266TIP3 OH299371 7.560 7.394 0.029 0.3079 0.0864 -0.0384 14266TIP3 H199372 7.503 7.469 0.048 -1.3759 -1.0917 -0.2095 14266TIP3 H299373 7.515 7.319 0.067 0.8988 -1.1491 -1.6443 14267TIP3 OH299374 10.515 11.380 0.214 -0.2467 0.0914 0.2545 14267TIP3 H199375 10.520 11.286 0.233 -1.2718 -0.0258 0.0299 14267TIP3 H299376 10.507 11.421 0.301 -0.9274 -0.1283 0.3047 14268TIP3 OH299377 8.633 8.196 10.431 -0.1481 -0.2421 -0.0113 14268TIP3 H199378 8.589 8.277 10.406 -0.4631 0.0398 1.3694 14268TIP3 H299379 8.716 8.225 10.469 -0.1822 -0.5699 0.3168 14269TIP3 OH299380 4.062 8.908 8.646 -0.1214 -0.1742 -0.4750 14269TIP3 H199381 4.033 8.826 8.605 0.4283 -0.2592 -0.7137 14269TIP3 H299382 4.026 8.976 8.590 -0.2437 -0.2662 -0.5077 14270TIP3 OH299383 6.941 10.483 8.715 -0.2711 -0.4664 -0.3313 14270TIP3 H199384 6.960 10.418 8.648 2.2860 -0.8459 0.6661 14270TIP3 H299385 6.986 10.562 8.686 -1.7952 0.3597 -0.5860 14271TIP3 OH299386 2.628 9.070 10.647 0.5239 0.8699 0.0436 14271TIP3 H199387 2.616 8.976 10.630 -0.5523 -0.0491 4.5313 14271TIP3 H299388 2.561 9.113 10.594 0.0415 -1.0132 -0.9702 14272TIP3 OH299389 10.616 8.024 1.031 0.0696 -0.1700 0.2379 14272TIP3 H199390 10.556 7.990 1.097 0.9768 0.4456 1.4301 14272TIP3 H299391 10.561 8.042 0.955 -1.4566 1.2870 1.6090 14273TIP3 OH299392 4.342 1.264 3.350 0.4115 -0.0171 -0.3530 14273TIP3 H199393 4.403 1.238 3.419 0.8596 1.0929 -0.3165 14273TIP3 H299394 4.256 1.256 3.391 0.6311 -0.0815 0.1034 14274TIP3 OH299395 5.196 6.319 2.209 -0.3174 -0.6646 0.4564 14274TIP3 H199396 5.201 6.232 2.168 -0.4352 -0.1325 -0.7179 14274TIP3 H299397 5.117 6.315 2.263 0.3366 -1.6781 1.3825 14275TIP3 OH299398 2.756 8.196 12.653 -0.3035 -0.6808 0.3219 14275TIP3 H199399 2.714 8.282 12.660 -1.1756 -0.9658 -1.0859 14275TIP3 H299400 2.843 8.209 12.691 0.1578 1.2506 -1.2259 14276TIP3 OH299401 0.418 2.282 11.577 -0.0421 0.1578 -0.7954 14276TIP3 H199402 0.352 2.351 11.581 0.8359 0.9671 0.3794 14276TIP3 H299403 0.383 2.212 11.631 0.8789 1.3890 1.5675 14277TIP3 OH299404 0.424 8.079 11.618 -0.1107 -0.3086 -0.1794 14277TIP3 H199405 0.431 8.077 11.523 2.0638 1.3842 -0.1164 14277TIP3 H299406 0.467 7.998 11.647 -1.1354 -1.0312 -0.5991 14278TIP3 OH299407 2.598 3.982 10.548 0.3979 -1.0374 -0.1730 14278TIP3 H199408 2.577 4.043 10.619 2.6950 1.3340 -1.3803 14278TIP3 H299409 2.514 3.966 10.505 -0.3715 1.0140 0.4475 14279TIP3 OH299410 10.709 9.708 10.058 -0.0488 0.1007 -0.0959 14279TIP3 H199411 10.685 9.763 9.983 -0.5953 1.9816 1.3920 14279TIP3 H299412 10.636 9.716 10.118 0.8964 -0.3931 1.1558 14280TIP3 OH299413 5.962 8.029 8.989 -0.1308 0.2166 0.6327 14280TIP3 H199414 5.961 8.124 8.981 -0.6940 0.1733 0.0967 14280TIP3 H299415 5.872 8.002 8.969 0.5132 -0.5899 -1.4871 14281TIP3 OH299416 6.468 4.426 13.027 0.1288 0.1497 -0.5074 14281TIP3 H199417 6.375 4.411 13.047 0.7776 -0.8913 2.1187 14281TIP3 H299418 6.488 4.364 12.957 -0.9185 -0.2948 -0.4275 14282TIP3 OH299419 10.375 9.459 10.604 0.0676 0.4006 0.3368 14282TIP3 H199420 10.368 9.454 10.508 2.1864 1.1558 0.0983 14282TIP3 H299421 10.289 9.491 10.631 -1.1751 -1.4428 -1.1181 14283TIP3 OH299422 4.000 6.569 10.235 0.2777 0.1346 -0.1176 14283TIP3 H199423 3.990 6.494 10.176 1.2142 -0.4979 0.5042 14283TIP3 H299424 3.975 6.645 10.182 -0.3793 -0.5828 -0.8527 14284TIP3 OH299425 0.948 4.341 9.937 -0.3259 0.3766 -0.4857 14284TIP3 H199426 0.905 4.421 9.907 0.2329 1.0130 0.3731 14284TIP3 H299427 0.879 4.290 9.978 -0.5976 0.6195 -0.6385 14285TIP3 OH299428 7.285 11.570 0.734 0.1457 0.1437 0.0707 14285TIP3 H199429 7.317 11.646 0.783 1.6662 -0.7975 0.6137 14285TIP3 H299430 7.287 11.498 0.797 -2.4725 -0.1681 -0.0776 14286TIP3 OH299431 11.012 4.975 10.440 0.1839 0.3565 0.0408 14286TIP3 H199432 10.999 5.019 10.524 1.5147 -0.0513 0.4876 14286TIP3 H299433 11.056 4.893 10.463 -0.2838 -0.1911 -0.9773 14287TIP3 OH299434 3.833 11.116 13.114 0.4333 -0.2112 -0.0440 14287TIP3 H199435 3.911 11.163 13.144 1.6707 -1.9614 -0.3421 14287TIP3 H299436 3.798 11.170 13.043 0.6797 1.1831 0.8564 14288TIP3 OH299437 4.932 5.249 12.128 0.0893 -0.0723 -0.6419 14288TIP3 H199438 4.852 5.203 12.153 0.2784 0.4693 1.0996 14288TIP3 H299439 4.902 5.326 12.080 -0.3130 -0.8670 -1.7097 14289TIP3 OH299440 1.061 2.371 11.232 0.0512 -0.8393 -0.0672 14289TIP3 H199441 1.022 2.457 11.214 -1.2293 -1.4660 -0.4622 14289TIP3 H299442 0.987 2.319 11.264 1.0739 -1.4448 1.4020 14290TIP3 OH299443 5.845 7.083 9.555 -0.0764 -0.5893 0.0132 14290TIP3 H199444 5.871 6.991 9.564 0.6440 -0.5775 -1.7265 14290TIP3 H299445 5.896 7.116 9.482 -1.9942 0.5755 -0.8786 14291TIP3 OH299446 5.262 10.756 4.611 0.2774 -0.8607 -0.6542 14291TIP3 H199447 5.276 10.839 4.657 2.1159 -0.2119 -2.2724 14291TIP3 H299448 5.170 10.761 4.583 -0.1213 -0.1297 0.6607 14292TIP3 OH299449 5.998 6.293 9.285 0.3686 0.1367 0.5270 14292TIP3 H199450 5.937 6.339 9.227 -0.1033 -0.8655 0.2072 14292TIP3 H299451 5.957 6.296 9.371 -0.8240 -1.6639 0.0769 14293TIP3 OH299452 0.895 7.634 12.635 -0.4012 0.4367 -0.1502 14293TIP3 H199453 0.894 7.673 12.722 -0.1804 0.9746 -0.3841 14293TIP3 H299454 0.819 7.673 12.591 -2.5819 -2.3454 0.8629 14294TIP3 OH299455 7.810 5.300 11.199 -0.3663 0.2890 0.3228 14294TIP3 H199456 7.799 5.295 11.104 0.9364 -0.8149 0.2030 14294TIP3 H299457 7.722 5.285 11.234 -0.8915 0.8780 -0.7002 14295TIP3 OH299458 6.967 8.144 12.372 -0.2532 0.2830 -0.1308 14295TIP3 H199459 6.979 8.117 12.463 0.7443 -0.2301 -0.4038 14295TIP3 H299460 7.056 8.154 12.338 -0.5818 2.3539 -0.5202 14296TIP3 OH299461 10.280 9.341 0.838 -0.3104 -0.1790 -0.4516 14296TIP3 H199462 10.292 9.346 0.933 -1.5318 1.1060 -0.3332 14296TIP3 H299463 10.250 9.251 0.823 -3.2145 0.4672 0.8273 14297TIP3 OH299464 9.354 6.305 9.240 0.0930 -0.2947 0.7846 14297TIP3 H199465 9.301 6.384 9.250 -0.1058 -0.4707 1.1366 14297TIP3 H299466 9.298 6.234 9.272 -0.2605 -0.7808 -0.8022 14298TIP3 OH299467 7.279 7.773 10.517 -0.2152 -0.1754 0.8523 14298TIP3 H199468 7.245 7.768 10.428 -0.6291 0.3921 0.9718 14298TIP3 H299469 7.306 7.684 10.538 -0.1204 -0.3146 0.1626 14299TIP3 OH299470 10.842 7.781 0.084 0.5547 0.2167 0.2814 14299TIP3 H199471 10.915 7.719 0.089 0.0263 -0.3310 1.6437 14299TIP3 H299472 10.884 7.866 0.068 1.3376 -0.3402 -0.7900 14300TIP3 OH299473 7.547 8.894 11.984 -0.3223 0.0179 0.3087 14300TIP3 H199474 7.540 8.799 11.975 0.9729 -0.0012 -0.7185 14300TIP3 H299475 7.584 8.908 12.071 0.8422 -0.5018 -0.0863 14301TIP3 OH299476 6.910 10.530 1.200 -0.2054 -0.1198 0.1136 14301TIP3 H199477 6.841 10.535 1.135 0.0211 0.0089 -0.1168 14301TIP3 H299478 6.991 10.542 1.151 -0.0928 1.2963 0.5939 14302TIP3 OH299479 10.807 5.034 10.656 -0.2810 -0.2372 0.6176 14302TIP3 H199480 10.721 5.002 10.682 -0.8162 -0.4196 -1.2294 14302TIP3 H299481 10.828 4.985 10.576 1.6991 -0.4497 1.2095 14303TIP3 OH299482 11.049 10.125 0.740 0.1741 0.3068 0.4861 14303TIP3 H199483 10.961 10.088 0.742 0.2136 0.2368 1.0357 14303TIP3 H299484 11.073 10.136 0.832 0.5282 0.8345 0.3376 14304TIP3 OH299485 10.949 6.665 9.726 -0.1750 -0.1145 -0.7080 14304TIP3 H199486 10.919 6.587 9.679 0.6244 0.0864 -1.5925 14304TIP3 H299487 11.039 6.679 9.694 0.6489 -0.3353 1.3917 14305TIP3 OH299488 10.077 5.796 0.413 -0.3124 -0.1891 0.5886 14305TIP3 H199489 9.984 5.801 0.393 -0.1085 2.2512 -0.1098 14305TIP3 H299490 10.121 5.819 0.331 0.8195 0.3100 1.3043 14306TIP3 OH299491 0.823 9.085 11.396 0.8736 0.0508 -0.2489 14306TIP3 H199492 0.836 9.177 11.370 -0.1479 -0.4135 -2.6794 14306TIP3 H299493 0.816 9.038 11.313 1.4792 -2.2710 0.9460 14307TIP3 OH299494 8.907 10.942 9.001 0.0246 -0.3082 -0.1088 14307TIP3 H199495 8.995 10.967 9.029 0.0208 0.3741 -0.6871 14307TIP3 H299496 8.869 11.022 8.965 -0.6119 -0.7412 -0.4234 14308TIP3 OH299497 4.952 10.859 11.323 -0.0473 -0.1093 0.1944 14308TIP3 H199498 4.882 10.808 11.363 -0.1825 -1.3891 -1.5572 14308TIP3 H299499 5.018 10.794 11.298 -0.1995 0.5352 -2.0590 14309TIP3 OH299500 5.322 0.988 0.256 0.1864 0.4144 -0.0921 14309TIP3 H199501 5.350 1.048 0.187 0.0007 -2.1795 -2.6316 14309TIP3 H299502 5.403 0.962 0.300 0.8055 -0.4594 -1.6573 14310TIP3 OH299503 3.255 9.588 12.353 -0.0831 -0.3989 0.2762 14310TIP3 H199504 3.344 9.552 12.353 0.1325 0.1205 1.0319 14310TIP3 H299505 3.204 9.527 12.406 0.0773 -0.0881 0.7901 14311TIP3 OH299506 3.838 1.349 11.926 -0.7601 -0.4124 -0.1652 14311TIP3 H199507 3.751 1.374 11.895 -0.7663 -0.8869 -0.5480 14311TIP3 H299508 3.863 1.419 11.986 -1.4365 -0.3112 0.0100 14312TIP3 OH299509 3.397 7.629 13.081 -0.1127 -0.3794 -0.2867 14312TIP3 H199510 3.420 7.557 13.139 -0.5703 0.6916 1.3029 14312TIP3 H299511 3.466 7.694 13.095 -0.9525 0.4499 0.1013 14313TIP3 OH299512 1.383 0.114 10.389 -0.0626 -0.3821 0.2630 14313TIP3 H199513 1.408 0.191 10.339 -0.5926 -0.8485 -0.7651 14313TIP3 H299514 1.433 0.120 10.470 1.9283 -0.3150 -0.8992 14314TIP3 OH299515 1.735 6.392 9.711 0.2242 0.9100 -0.5511 14314TIP3 H199516 1.652 6.437 9.696 -0.7086 -0.5186 0.1379 14314TIP3 H299517 1.774 6.437 9.787 -0.6945 0.5549 0.1396 14315TIP3 OH299518 0.529 4.535 10.843 -0.0960 0.3507 0.4610 14315TIP3 H199519 0.509 4.564 10.932 -0.3129 -1.5731 1.0773 14315TIP3 H299520 0.624 4.544 10.835 0.2083 -1.3831 1.6544 14316TIP3 OH299521 6.051 6.495 9.046 0.2226 0.8127 -0.3958 14316TIP3 H199522 6.069 6.416 8.996 2.0554 1.1853 -0.4022 14316TIP3 H299523 6.002 6.551 8.985 -0.1869 0.1047 -0.7354 14317TIP3 OH299524 3.856 5.761 0.349 -0.9691 -0.0212 -0.4055 14317TIP3 H199525 3.890 5.837 0.302 -1.2800 0.0279 -0.5515 14317TIP3 H299526 3.913 5.689 0.322 -2.0984 -0.3234 -2.0742 14318TIP3 OH299527 2.412 6.494 3.718 -0.1928 0.1124 0.2178 14318TIP3 H199528 2.345 6.554 3.750 1.9189 1.8796 1.5956 14318TIP3 H299529 2.437 6.443 3.794 0.7503 0.2270 -0.0046 14319TIP3 OH299530 3.388 7.179 9.851 0.0037 0.0343 0.4330 14319TIP3 H199531 3.407 7.142 9.765 -1.4977 0.5593 -0.1682 14319TIP3 H299532 3.349 7.265 9.832 -0.8039 -0.0391 1.6090 14320TIP3 OH299533 2.675 9.591 9.737 0.0471 0.3046 0.6555 14320TIP3 H199534 2.734 9.666 9.739 0.9761 -0.3916 0.2603 14320TIP3 H299535 2.637 9.593 9.649 0.7009 -0.1438 0.3537 14321TIP3 OH299536 4.268 10.735 13.342 -0.1962 0.4610 -0.4168 14321TIP3 H199537 4.192 10.724 13.399 2.1658 0.3108 2.9967 14321TIP3 H299538 4.297 10.646 13.322 0.9205 0.4345 1.1173 14322TIP3 OH299539 10.347 10.869 11.538 0.1439 -0.1666 0.8845 14322TIP3 H199540 10.428 10.860 11.488 -0.4453 -0.8656 0.0395 14322TIP3 H299541 10.373 10.915 11.618 1.0990 0.9774 -0.0594 14323TIP3 OH299542 1.571 9.018 9.489 -0.2950 0.0854 -0.0030 14323TIP3 H199543 1.575 8.937 9.438 2.6308 1.4005 -2.1574 14323TIP3 H299544 1.556 8.988 9.579 -1.2421 -2.6686 -0.9738 14324TIP3 OH299545 2.801 10.885 0.594 -0.3567 -0.0823 0.4125 14324TIP3 H199546 2.882 10.861 0.550 -0.5763 -0.7619 0.3804 14324TIP3 H299547 2.793 10.823 0.666 0.7259 1.8449 2.3246 14325TIP3 OH299548 3.994 10.515 12.352 -0.2620 0.5473 -0.6554 14325TIP3 H199549 4.054 10.489 12.422 -2.1519 -1.5854 0.3088 14325TIP3 H299550 3.985 10.436 12.298 -1.2047 1.2108 -1.5256 14326TIP3 OH299551 1.215 7.587 9.114 -0.2088 0.3655 0.0293 14326TIP3 H199552 1.171 7.551 9.038 -1.0533 -0.3115 0.8060 14326TIP3 H299553 1.286 7.641 9.079 -1.3602 1.1060 -1.2552 14327TIP3 OH299554 8.697 10.408 2.504 0.0621 -0.5360 0.1959 14327TIP3 H199555 8.782 10.374 2.534 0.8957 0.0521 -1.4071 14327TIP3 H299556 8.695 10.388 2.411 -0.6846 1.2541 -0.1925 14328TIP3 OH299557 2.046 2.483 10.612 -0.5025 0.1569 -0.4647 14328TIP3 H199558 2.013 2.549 10.551 -0.9551 -0.8463 -1.3170 14328TIP3 H299559 2.138 2.473 10.588 -0.4809 0.3290 -0.4584 14329TIP3 OH299560 3.865 8.311 0.541 0.2215 -0.4597 -0.4626 14329TIP3 H199561 3.887 8.399 0.511 2.3814 -0.9346 -0.4453 14329TIP3 H299562 3.776 8.318 0.575 0.0333 1.5026 -1.2456 14330TIP3 OH299563 8.314 4.703 9.385 -0.1636 -0.0508 0.2433 14330TIP3 H199564 8.294 4.642 9.313 -1.1111 0.4677 0.0448 14330TIP3 H299565 8.317 4.789 9.342 2.1356 -0.0249 0.3439 14331TIP3 OH299566 7.785 6.747 10.533 -0.2416 0.0244 -0.0755 14331TIP3 H199567 7.770 6.830 10.578 -0.0708 0.8125 -1.4333 14331TIP3 H299568 7.855 6.706 10.582 -1.7779 -0.3524 1.9312 14332TIP3 OH299569 5.428 4.811 13.132 -0.1543 -0.2072 0.1853 14332TIP3 H199570 5.398 4.867 13.203 -0.2656 0.8704 -0.6775 14332TIP3 H299571 5.365 4.825 13.062 1.6534 1.2996 -1.2874 14333TIP3 OH299572 1.014 1.981 0.383 0.4891 -0.1474 -0.5205 14333TIP3 H199573 0.994 1.888 0.393 -0.6651 0.2974 2.2534 14333TIP3 H299574 1.108 1.988 0.400 0.4766 -0.7375 -0.1962 14334TIP3 OH299575 1.356 7.603 2.762 0.7550 0.1020 0.2489 14334TIP3 H199576 1.307 7.684 2.748 -0.3828 -0.2223 2.0644 14334TIP3 H299577 1.400 7.616 2.846 1.2651 -0.8370 0.1408 14335TIP3 OH299578 0.642 9.394 12.193 0.3011 0.3551 -0.4808 14335TIP3 H199579 0.655 9.480 12.233 0.5015 -0.1765 0.6271 14335TIP3 H299580 0.721 9.378 12.142 1.4580 -0.2856 1.4251 14336TIP3 OH299581 11.080 6.719 13.046 0.2786 -0.0080 -0.0079 14336TIP3 H199582 11.072 6.750 12.956 1.6887 -1.4690 -0.6814 14336TIP3 H299583 11.164 6.753 13.076 0.1170 -0.0761 0.5352 14337TIP3 OH299584 8.665 10.519 12.428 0.0857 -0.2716 -0.1729 14337TIP3 H199585 8.630 10.430 12.434 0.9998 -0.6709 -0.6552 14337TIP3 H299586 8.723 10.526 12.504 -0.1987 0.0202 0.0209 14338TIP3 OH299587 9.551 3.168 9.558 0.0472 -1.0238 -0.1272 14338TIP3 H199588 9.589 3.217 9.485 -2.8541 0.8449 -0.5413 14338TIP3 H299589 9.475 3.124 9.520 -1.7575 0.2808 1.7392 14339TIP3 OH299590 4.896 4.398 9.242 -0.0116 -0.5601 0.1868 14339TIP3 H199591 4.878 4.475 9.189 0.6399 0.4552 1.4012 14339TIP3 H299592 4.812 4.376 9.282 0.2021 0.7909 1.4537 14340TIP3 OH299593 2.367 5.934 1.417 -0.2228 0.1508 0.2351 14340TIP3 H199594 2.297 5.884 1.458 -1.3149 0.7600 -0.8092 14340TIP3 H299595 2.428 5.954 1.488 0.0934 -2.3049 0.7602 14341TIP3 OH299596 3.789 6.410 11.827 0.2567 0.2860 -0.5927 14341TIP3 H199597 3.854 6.345 11.799 -1.5719 -1.2660 -1.4883 14341TIP3 H299598 3.715 6.395 11.769 -2.3158 -0.5439 2.6079 14342TIP3 OH299599 7.581 6.227 11.201 -0.1423 0.2325 0.2033 14342TIP3 H199600 7.597 6.134 11.217 -1.1433 -0.3987 -2.0951 14342TIP3 H299601 7.659 6.258 11.157 0.2751 0.5701 1.1462 14343TIP3 OH299602 11.457 6.394 11.501 0.1915 -0.0435 -0.8039 14343TIP3 H199603 11.408 6.468 11.465 0.6247 -0.0207 -1.3506 14343TIP3 H299604 11.543 6.429 11.521 -0.0623 -0.0307 0.3697 14344TIP3 OH299605 0.804 8.546 10.585 -0.4309 0.0473 -0.2352 14344TIP3 H199606 0.739 8.592 10.532 0.4338 0.7436 -0.7020 14344TIP3 H299607 0.877 8.607 10.592 0.1496 -0.7027 0.3427 14345TIP3 OH299608 4.518 11.113 12.779 -0.2984 -0.1494 0.3370 14345TIP3 H199609 4.466 11.193 12.771 0.7627 0.5920 0.6422 14345TIP3 H299610 4.459 11.043 12.750 -1.4788 0.6480 0.7199 14346TIP3 OH299611 8.652 9.796 0.080 0.2291 0.0069 -0.5285 14346TIP3 H199612 8.596 9.719 0.082 0.3096 -0.0945 2.2739 14346TIP3 H299613 8.726 9.771 0.025 1.2231 -2.7451 1.7896 14347TIP3 OH299614 6.690 3.846 10.700 -0.7891 -0.1290 0.4646 14347TIP3 H199615 6.773 3.841 10.652 -2.0078 -0.1142 -1.8166 14347TIP3 H299616 6.653 3.758 10.693 -1.5938 0.2213 0.2030 14348TIP3 OH299617 4.289 1.700 9.736 -0.0137 -0.0410 0.4029 14348TIP3 H199618 4.259 1.616 9.702 -1.2562 1.5247 -2.8122 14348TIP3 H299619 4.379 1.708 9.705 -0.4449 0.4447 -0.8282 14349TIP3 OH299620 0.873 3.054 9.691 -0.6584 -0.4339 0.1468 14349TIP3 H199621 0.937 3.124 9.689 -0.0010 -0.9774 1.0940 14349TIP3 H299622 0.797 3.089 9.645 0.6137 -0.1008 -1.8164 14350TIP3 OH299623 0.957 2.881 2.939 -0.3702 0.2611 0.8911 14350TIP3 H199624 0.961 2.805 2.997 -1.0242 0.1699 0.8229 14350TIP3 H299625 0.902 2.853 2.866 -0.7968 0.8706 0.9720 14351TIP3 OH299626 6.243 6.487 1.516 0.5725 1.1340 -0.0567 14351TIP3 H199627 6.197 6.444 1.588 0.6720 -1.1249 -1.2306 14351TIP3 H299628 6.326 6.516 1.554 -0.4397 2.3206 1.3114 14352TIP3 OH299629 5.762 0.504 12.142 0.1978 0.4106 0.4957 14352TIP3 H199630 5.806 0.501 12.057 0.1729 0.3831 0.4831 14352TIP3 H299631 5.777 0.592 12.175 -0.3217 0.6196 0.1790 14353TIP3 OH299632 7.587 6.196 10.877 -0.1426 -0.4534 0.4941 14353TIP3 H199633 7.651 6.218 10.810 -0.5767 -2.0961 -0.5257 14353TIP3 H299634 7.527 6.270 10.878 -0.9555 -0.9800 -2.0105 14354TIP3 OH299635 6.787 3.117 12.361 -0.1273 0.0977 -0.1701 14354TIP3 H199636 6.824 3.031 12.379 -1.3010 0.1111 2.7364 14354TIP3 H299637 6.737 3.105 12.280 0.8168 -1.5838 -0.5478 14355TIP3 OH299638 3.958 10.046 3.849 0.0977 -0.7127 0.2522 14355TIP3 H199639 4.011 10.012 3.777 -0.8504 -0.8043 -0.4134 14355TIP3 H299640 3.904 9.971 3.876 -1.6913 0.0774 -0.9350 14356TIP3 OH299641 8.413 4.457 11.120 0.1300 -0.2161 0.5300 14356TIP3 H199642 8.351 4.502 11.063 0.2269 0.3503 0.8611 14356TIP3 H299643 8.492 4.447 11.066 0.7810 1.7371 1.0266 14357TIP3 OH299644 4.202 9.410 0.739 0.1214 -0.1688 -0.5069 14357TIP3 H199645 4.240 9.470 0.804 -1.6592 2.0188 -1.3519 14357TIP3 H299646 4.277 9.375 0.692 1.2455 1.8557 -0.3443 14358TIP3 OH299647 9.169 1.661 9.800 -0.2339 -0.0113 0.0087 14358TIP3 H199648 9.088 1.674 9.848 -0.7407 2.4757 -1.3470 14358TIP3 H299649 9.154 1.582 9.748 -1.3899 -0.1630 0.5497 14359TIP3 OH299650 3.225 9.731 10.231 -0.0839 -0.1227 0.5269 14359TIP3 H199651 3.189 9.655 10.186 -1.0737 0.4666 0.2871 14359TIP3 H299652 3.296 9.696 10.284 0.7993 -0.9087 -1.1007 14360TIP3 OH299653 2.762 9.787 1.959 -0.8305 -0.5515 0.1586 14360TIP3 H199654 2.805 9.864 1.922 -0.4774 -0.6558 0.3382 14360TIP3 H299655 2.726 9.741 1.884 -1.7149 0.1801 0.1165 14361TIP3 OH299656 9.269 7.611 12.441 -0.2403 0.3518 0.2138 14361TIP3 H199657 9.190 7.567 12.472 0.1623 -0.5123 0.0416 14361TIP3 H299658 9.287 7.678 12.507 -0.6908 0.0540 0.6378 14362TIP3 OH299659 4.067 0.654 1.354 -0.3446 0.1793 0.6393 14362TIP3 H199660 4.139 0.612 1.308 0.5033 0.9934 1.1779 14362TIP3 H299661 4.020 0.704 1.287 -1.5748 -1.8139 -0.0796 14363TIP3 OH299662 0.446 10.000 9.091 0.7459 0.2659 0.0617 14363TIP3 H199663 0.440 9.905 9.090 1.7200 0.1923 -0.4732 14363TIP3 H299664 0.403 10.028 9.011 -2.7940 0.5679 1.8746 14364TIP3 OH299665 1.437 8.877 10.111 0.2210 0.0846 -0.7265 14364TIP3 H199666 1.433 8.812 10.181 -1.8813 -0.5389 -1.3522 14364TIP3 H299667 1.439 8.961 10.156 0.9768 -0.3439 0.0697 14365TIP3 OH299668 10.082 2.943 1.340 -0.2714 0.1654 0.6207 14365TIP3 H199669 9.995 2.915 1.312 -0.1279 2.0627 -2.2108 14365TIP3 H299670 10.068 3.029 1.379 0.3034 0.6280 -0.1497 14366TIP3 OH299671 9.053 7.429 10.937 -0.3266 0.6366 -0.2107 14366TIP3 H199672 9.099 7.375 10.872 0.3902 -0.2681 1.0055 14366TIP3 H299673 9.101 7.512 10.938 0.6636 0.0843 0.2784 14367TIP3 OH299674 0.528 1.144 11.767 -0.5456 -0.0825 0.1046 14367TIP3 H199675 0.569 1.179 11.847 -1.1853 3.2281 -0.8845 14367TIP3 H299676 0.436 1.133 11.790 -0.2960 -1.6857 0.5118 14368TIP3 OH299677 0.606 5.800 10.989 -0.3169 -0.1336 -0.1714 14368TIP3 H199678 0.596 5.884 10.945 -1.1776 0.8381 1.7797 14368TIP3 H299679 0.620 5.737 10.918 -0.5914 1.5018 -1.7274 14369TIP3 OH299680 7.398 5.563 1.350 -0.6762 0.0491 -0.4803 14369TIP3 H199681 7.453 5.600 1.281 -0.6226 0.7721 -0.0543 14369TIP3 H299682 7.310 5.596 1.331 -0.6147 0.4606 -0.0538 14370TIP3 OH299683 2.675 8.125 10.119 0.7259 -0.0105 -0.5790 14370TIP3 H199684 2.744 8.147 10.056 -0.3409 -1.9157 -2.5095 14370TIP3 H299685 2.644 8.039 10.092 -1.7940 0.3803 0.7995 14371TIP3 OH299686 0.724 3.500 13.007 0.0201 0.2607 0.2418 14371TIP3 H199687 0.760 3.412 13.019 -1.0462 -0.1913 0.2375 14371TIP3 H299688 0.783 3.542 12.945 0.3921 -0.5450 0.0368 14372TIP3 OH299689 5.777 1.917 3.789 0.1271 0.1323 0.5760 14372TIP3 H199690 5.831 1.862 3.845 1.0619 -0.0033 -0.4355 14372TIP3 H299691 5.716 1.959 3.850 -0.5942 -1.9411 1.3914 14373TIP3 OH299692 5.704 3.861 11.264 0.0665 0.5013 0.4375 14373TIP3 H199693 5.674 3.770 11.275 1.0168 0.2388 0.9081 14373TIP3 H299694 5.710 3.895 11.353 1.3226 0.4932 0.3647 14374TIP3 OH299695 7.138 0.511 2.079 0.4390 -0.6189 -0.1859 14374TIP3 H199696 7.105 0.423 2.098 0.9958 -0.5927 1.0746 14374TIP3 H299697 7.096 0.536 1.998 0.2494 -2.0478 -0.5601 14375TIP3 OH299698 11.264 2.984 9.289 -0.4766 0.9479 0.7694 14375TIP3 H199699 11.217 2.924 9.230 -1.0892 1.7776 0.3925 14375TIP3 H299700 11.307 3.045 9.230 -1.3190 1.9604 1.1652 14376TIP3 OH299701 11.194 7.555 1.615 0.7760 -0.0187 0.1823 14376TIP3 H199702 11.099 7.559 1.611 0.7174 -0.7414 0.5385 14376TIP3 H299703 11.223 7.568 1.525 0.2507 -1.3622 -0.2130 14377TIP3 OH299704 10.853 4.517 4.225 0.0609 0.0765 0.0749 14377TIP3 H199705 10.879 4.518 4.133 0.7209 -0.9969 0.2207 14377TIP3 H299706 10.935 4.526 4.273 -0.1724 -0.2469 0.5467 14378TIP3 OH299707 8.408 10.630 11.842 -0.1150 0.4119 0.8364 14378TIP3 H199708 8.365 10.592 11.919 -2.9957 -0.1184 -0.8950 14378TIP3 H299709 8.336 10.662 11.787 1.7907 0.6413 -1.7152 14379TIP3 OH299710 6.839 9.055 10.976 -0.4855 -0.4350 0.0835 14379TIP3 H199711 6.790 9.058 11.058 0.3412 -0.3225 0.5746 14379TIP3 H299712 6.774 9.025 10.912 -1.2129 -0.2498 0.7094 14380TIP3 OH299713 2.592 0.021 0.963 -0.2064 0.3001 -0.1412 14380TIP3 H199714 2.518 0.064 0.921 -1.4739 0.6641 2.2644 14380TIP3 H299715 2.649 0.092 0.990 1.9717 -0.0208 -3.3259 14381TIP3 OH299716 9.566 10.161 9.543 -0.0875 -0.1900 -0.1431 14381TIP3 H199717 9.490 10.152 9.486 -1.0252 0.5542 0.9378 14381TIP3 H299718 9.543 10.111 9.622 1.1703 -1.1895 -0.3782 14382TIP3 OH299719 7.604 0.270 2.908 -0.1275 0.3505 -0.0982 14382TIP3 H199720 7.529 0.328 2.915 -1.0367 -0.8990 0.9921 14382TIP3 H299721 7.567 0.186 2.881 0.7262 -0.5378 1.3569 14383TIP3 OH299722 1.385 9.929 10.897 -0.5506 0.0365 0.2629 14383TIP3 H199723 1.412 10.012 10.935 -0.1345 0.0896 -0.1442 14383TIP3 H299724 1.290 9.927 10.908 -0.5598 0.5595 0.2729 14384TIP3 OH299725 2.619 0.873 9.084 -0.7033 -0.0794 -0.2714 14384TIP3 H199726 2.681 0.946 9.088 0.0981 -0.7960 1.7071 14384TIP3 H299727 2.642 0.825 9.005 1.4719 -0.4483 0.5246 14385TIP3 OH299728 5.737 7.602 10.681 -0.1647 0.7898 -0.3637 14385TIP3 H199729 5.707 7.517 10.649 -2.1103 1.1770 0.2663 14385TIP3 H299730 5.811 7.582 10.738 -0.3365 -0.4488 -0.5537 14386TIP3 OH299731 7.683 7.644 2.995 -0.1029 0.0449 -0.2996 14386TIP3 H199732 7.590 7.645 3.018 0.1788 0.2974 0.9054 14386TIP3 H299733 7.708 7.737 2.995 0.1850 -0.0325 -0.4555 14387TIP3 OH299734 4.526 7.027 13.614 -0.5586 0.0836 0.2620 14387TIP3 H199735 4.485 7.079 13.545 1.5823 -0.2388 -1.3633 14387TIP3 H299736 4.573 6.958 13.567 -1.6944 -2.1857 2.2510 14388TIP3 OH299737 6.066 10.854 0.430 0.4546 0.3908 0.5091 14388TIP3 H199738 5.976 10.886 0.444 1.0953 1.7515 1.7314 14388TIP3 H299739 6.054 10.763 0.403 -1.2827 0.3668 1.1903 14389TIP3 OH299740 4.101 1.441 12.468 0.3308 0.1077 -0.4574 14389TIP3 H199741 4.057 1.378 12.524 -0.3617 1.1196 0.1708 14389TIP3 H299742 4.042 1.450 12.392 -0.1197 0.8044 -0.0318 14390TIP3 OH299743 2.575 9.718 10.540 0.0459 -0.8300 0.3884 14390TIP3 H199744 2.624 9.653 10.590 -1.8726 -2.4596 0.3052 14390TIP3 H299745 2.510 9.666 10.492 0.1472 0.9202 -1.7923 14391TIP3 OH299746 6.253 6.992 10.521 0.3985 -0.4667 -0.1052 14391TIP3 H199747 6.271 6.966 10.431 -0.3964 1.2021 -0.7878 14391TIP3 H299748 6.297 7.077 10.531 -2.7675 1.3284 -0.2666 14392TIP3 OH299749 4.681 5.355 9.741 -0.0115 -0.0768 -0.3357 14392TIP3 H199750 4.606 5.301 9.718 -0.9266 1.8474 -2.3099 14392TIP3 H299751 4.698 5.406 9.661 1.8518 1.2848 0.8594 14393TIP3 OH299752 0.221 3.795 8.811 -0.6822 0.2126 0.1249 14393TIP3 H199753 0.293 3.744 8.773 0.3784 -0.5663 2.8781 14393TIP3 H299754 0.254 3.884 8.814 -0.8349 0.3125 -0.8282 14394TIP3 OH299755 8.417 5.584 9.359 0.2387 0.5633 -0.5877 14394TIP3 H199756 8.341 5.567 9.415 0.9876 2.2495 1.0446 14394TIP3 H299757 8.388 5.558 9.272 -2.0743 0.7797 0.0323 14395TIP3 OH299758 8.386 8.093 12.662 -0.3592 -0.2181 -0.6590 14395TIP3 H199759 8.355 8.182 12.643 0.0074 -0.1762 -1.0844 14395TIP3 H299760 8.411 8.058 12.577 -3.0585 -1.7362 -0.9112 14396TIP3 OH299761 0.893 5.563 11.040 -0.1608 0.0057 -0.1828 14396TIP3 H199762 0.905 5.484 11.093 -2.0955 0.4599 1.0574 14396TIP3 H299763 0.903 5.534 10.950 0.2465 -1.4310 0.3048 14397TIP3 OH299764 4.435 9.079 12.109 -0.2898 0.1826 -0.0538 14397TIP3 H199765 4.397 8.995 12.084 -2.1482 0.7317 0.7463 14397TIP3 H299766 4.470 9.114 12.027 1.5778 -1.8367 -0.1933 14398TIP3 OH299767 0.713 6.564 2.758 0.2086 0.5406 -0.3919 14398TIP3 H199768 0.783 6.576 2.823 0.3013 -0.9786 -0.1679 14398TIP3 H299769 0.637 6.608 2.797 0.4819 0.3609 0.3702 14399TIP3 OH299770 1.498 6.044 13.501 0.2708 0.2910 0.3390 14399TIP3 H199771 1.426 5.984 13.482 1.3891 -1.1968 0.6188 14399TIP3 H299772 1.503 6.046 13.597 0.1240 0.9980 0.3390 14400TIP3 OH299773 5.972 11.110 10.782 -0.2278 -0.7109 0.1598 14400TIP3 H199774 5.955 11.152 10.698 0.8884 1.7402 1.0497 14400TIP3 H299775 5.970 11.016 10.764 -0.8187 -0.2562 -2.4076 14401TIP3 OH299776 8.848 2.198 10.226 0.0224 -0.3783 -0.0217 14401TIP3 H199777 8.925 2.141 10.222 -0.3467 -1.0721 1.6660 14401TIP3 H299778 8.795 2.161 10.297 -1.9756 -0.0357 -1.2597 14402TIP3 OH299779 4.638 8.201 9.508 0.1593 0.7336 0.0740 14402TIP3 H199780 4.555 8.211 9.554 -1.1493 1.1409 -2.2653 14402TIP3 H299781 4.634 8.114 9.468 0.6924 0.9130 -0.3890 14403TIP3 OH299782 8.146 6.065 11.629 -0.1003 0.0581 0.0025 14403TIP3 H199783 8.098 5.983 11.628 -0.2460 0.1278 0.8422 14403TIP3 H299784 8.184 6.070 11.717 -0.9799 1.3970 0.3293 14404TIP3 OH299785 2.582 11.499 0.143 -0.5325 -0.2796 -0.2590 14404TIP3 H199786 2.637 11.572 0.171 -3.1136 1.1492 1.5885 14404TIP3 H299787 2.583 11.438 0.216 -1.3537 -0.2357 -0.1983 14405TIP3 OH299788 7.791 7.167 4.046 -0.2874 -0.1270 0.4716 14405TIP3 H199789 7.790 7.232 4.116 -0.3297 0.4284 -0.0398 14405TIP3 H299790 7.871 7.116 4.062 0.1836 0.5730 0.4067 14406TIP3 OH299791 3.328 8.948 11.046 -0.2033 0.7695 -0.6700 14406TIP3 H199792 3.270 8.924 10.974 -0.3013 3.7471 -1.7200 14406TIP3 H299793 3.270 8.957 11.121 -0.4734 0.0268 -0.7779 14407TIP3 OH299794 11.008 1.970 11.307 0.4054 0.1771 -0.3421 14407TIP3 H199795 11.033 2.055 11.270 -1.0381 0.0918 -1.6334 14407TIP3 H299796 10.930 1.988 11.358 -0.3199 -0.4566 -1.1927 14408TIP3 OH299797 2.993 5.350 13.049 -0.1636 0.1552 0.0911 14408TIP3 H199798 2.971 5.443 13.055 2.4565 0.8743 -0.5215 14408TIP3 H299799 2.976 5.327 12.958 -3.0313 -0.6839 0.7128 14409TIP3 OH299800 8.620 6.586 11.100 -0.1356 -0.6293 -0.6612 14409TIP3 H199801 8.712 6.594 11.125 0.0735 -0.6468 -1.3983 14409TIP3 H299802 8.596 6.497 11.124 -0.7775 0.1992 2.1002 14410TIP3 OH299803 7.568 2.615 13.255 0.4449 -0.2240 -0.0544 14410TIP3 H199804 7.472 2.619 13.247 0.3689 -0.3675 0.6888 14410TIP3 H299805 7.591 2.694 13.304 0.4956 -1.0881 1.4053 14411TIP3 OH299806 6.737 7.700 3.338 0.1722 -0.1387 0.2649 14411TIP3 H199807 6.720 7.707 3.244 1.7001 1.4312 0.0554 14411TIP3 H299808 6.715 7.786 3.373 -0.2803 -0.6701 1.3671 14412TIP3 OH299809 11.555 9.821 12.808 0.2870 0.5562 0.1207 14412TIP3 H199810 11.524 9.846 12.895 0.6188 -0.9775 0.7099 14412TIP3 H299811 11.484 9.768 12.772 0.5825 0.3109 -0.1088 14413TIP3 OH299812 2.555 11.332 13.288 -1.1704 0.6515 0.3556 14413TIP3 H199813 2.502 11.322 13.209 -2.2120 -0.7729 1.1825 14413TIP3 H299814 2.495 11.371 13.352 -0.2293 2.1468 0.3739 14414TIP3 OH299815 9.116 10.309 10.801 -0.3101 -0.4534 0.3852 14414TIP3 H199816 9.146 10.371 10.734 -0.5331 -1.0366 -0.2609 14414TIP3 H299817 9.187 10.309 10.866 -1.0908 1.8419 1.3401 14415TIP3 OH299818 0.461 9.061 11.193 0.0948 -0.6073 -0.2224 14415TIP3 H199819 0.513 9.132 11.230 1.5048 -1.0658 -1.2548 14415TIP3 H299820 0.498 9.046 11.106 -1.7236 -1.0197 -0.9753 14416TIP3 OH299821 1.538 0.435 12.907 -0.5123 -0.0390 -0.4066 14416TIP3 H199822 1.611 0.394 12.954 -0.9490 0.8055 1.0281 14416TIP3 H299823 1.581 0.494 12.845 0.0766 1.8219 1.6534 14417TIP3 OH299824 6.828 1.456 10.733 0.2278 0.0600 -0.5540 14417TIP3 H199825 6.739 1.433 10.707 0.6032 0.8025 -2.7225 14417TIP3 H299826 6.821 1.484 10.824 -0.9122 -4.5468 1.0401 14418TIP3 OH299827 9.008 7.885 8.378 0.2879 -0.7256 -0.2479 14418TIP3 H199828 8.993 7.979 8.381 0.9904 -0.5893 -0.7702 14418TIP3 H299829 9.075 7.869 8.444 0.7456 -0.7319 -0.7014 14419TIP3 OH299830 6.491 8.148 1.446 0.1401 0.2110 -0.0628 14419TIP3 H199831 6.574 8.112 1.414 -0.0297 -0.9972 0.7799 14419TIP3 H299832 6.474 8.223 1.389 2.0110 0.7363 -0.0120 14420TIP3 OH299833 5.386 2.014 1.598 -0.0119 0.6869 0.0852 14420TIP3 H199834 5.378 1.958 1.521 -1.8557 0.7479 0.1786 14420TIP3 H299835 5.299 2.052 1.608 0.1937 0.7077 2.1722 14421TIP3 OH299836 6.355 0.136 3.444 0.1023 0.0463 -0.0606 14421TIP3 H199837 6.267 0.159 3.412 -0.4083 0.4381 1.5224 14421TIP3 H299838 6.339 0.084 3.523 1.2964 -0.0955 0.1050 14422TIP3 OH299839 5.757 6.339 9.140 -0.4143 -0.1870 0.2178 14422TIP3 H199840 5.739 6.413 9.082 -0.1552 1.8808 2.6323 14422TIP3 H299841 5.678 6.285 9.135 -1.7387 1.6566 0.3662 14423TIP3 OH299842 8.671 8.227 11.347 -0.1940 -0.1192 -0.2279 14423TIP3 H199843 8.647 8.193 11.261 1.2820 -1.1599 -0.2761 14423TIP3 H299844 8.736 8.295 11.329 -0.7367 0.4823 0.0292 14424TIP3 OH299845 10.060 11.349 11.178 0.6689 -0.1607 -0.5676 14424TIP3 H199846 10.152 11.347 11.153 0.8081 0.3662 -0.1051 14424TIP3 H299847 10.039 11.258 11.200 1.1531 -0.2329 -0.4063 14425TIP3 OH299848 3.954 2.863 10.669 0.0574 0.0188 0.3838 14425TIP3 H199849 3.989 2.939 10.716 1.5067 -0.8291 0.7685 14425TIP3 H299850 4.032 2.814 10.642 -0.7551 -2.7547 2.5166 14426TIP3 OH299851 3.346 2.875 1.068 -0.3647 0.6374 0.2761 14426TIP3 H199852 3.307 2.955 1.032 -0.1315 1.2046 1.2485 14426TIP3 H299853 3.388 2.903 1.149 0.5749 -0.2924 0.1330 14427TIP3 OH299854 10.289 7.520 2.517 -0.0811 -0.0175 -0.0415 14427TIP3 H199855 10.324 7.484 2.598 0.9744 1.3522 0.1392 14427TIP3 H299856 10.283 7.614 2.533 0.4334 0.3133 -1.6415 14428TIP3 OH299857 11.315 1.203 12.588 0.7072 0.6231 0.2831 14428TIP3 H199858 11.283 1.154 12.512 -0.7153 0.2073 1.1181 14428TIP3 H299859 11.411 1.197 12.582 0.5863 -0.6966 -0.6271 14429TIP3 OH299860 0.784 3.389 2.613 0.2171 -0.1014 -0.3852 14429TIP3 H199861 0.833 3.314 2.645 1.1855 -0.2799 -2.1756 14429TIP3 H299862 0.823 3.410 2.529 -0.0475 2.3967 0.0181 14430TIP3 OH299863 0.402 5.219 12.658 -0.2927 -0.3630 0.0165 14430TIP3 H199864 0.376 5.294 12.605 -0.5890 -0.1646 0.4359 14430TIP3 H299865 0.419 5.150 12.595 1.8800 0.5796 -0.5527 14431TIP3 OH299866 5.259 7.577 9.851 0.0411 -0.3893 0.0827 14431TIP3 H199867 5.166 7.559 9.863 0.1965 -1.0738 0.3199 14431TIP3 H299868 5.280 7.541 9.765 -0.0125 0.1905 -0.1782 14432TIP3 OH299869 10.989 5.304 11.491 0.0071 0.2157 0.5024 14432TIP3 H199870 11.016 5.347 11.572 1.3389 -0.7255 0.5988 14432TIP3 H299871 11.036 5.351 11.422 2.1932 -1.5244 0.6837 14433TIP3 OH299872 6.692 5.473 9.742 1.0039 0.0677 0.3018 14433TIP3 H199873 6.704 5.379 9.731 0.1918 -0.0233 0.1430 14433TIP3 H299874 6.763 5.513 9.691 0.8583 -0.4450 -0.3051 14434TIP3 OH299875 3.159 7.108 0.860 0.2700 -0.1841 -0.1553 14434TIP3 H199876 3.097 7.037 0.848 -0.0487 0.2587 -1.1788 14434TIP3 H299877 3.208 7.112 0.778 1.1813 -0.0677 0.3740 14435TIP3 OH299878 5.591 7.988 4.677 0.0314 -0.1140 0.9298 14435TIP3 H199879 5.636 7.909 4.646 0.3596 0.1948 0.6112 14435TIP3 H299880 5.577 8.039 4.598 0.1260 0.3052 1.1841 14436TIP3 OH299881 10.538 9.893 1.474 0.0921 -0.4926 -0.1451 14436TIP3 H199882 10.582 9.920 1.393 -0.3276 3.5633 0.7698 14436TIP3 H299883 10.593 9.929 1.544 -2.2748 0.8227 1.1385 14437TIP3 OH299884 2.852 7.793 13.303 -0.2552 0.0496 -0.1873 14437TIP3 H199885 2.798 7.872 13.312 0.1214 0.3989 -0.8968 14437TIP3 H299886 2.832 7.761 13.215 1.2074 0.5826 -0.7388 14438TIP3 OH299887 3.286 7.014 13.540 0.0557 -0.0831 0.0463 14438TIP3 H199888 3.366 7.064 13.526 0.0515 -0.5065 -1.6943 14438TIP3 H299889 3.240 7.019 13.456 -0.5570 -1.9196 0.2423 14439TIP3 OH299890 5.436 9.440 2.678 -0.2485 0.2027 -0.4460 14439TIP3 H199891 5.381 9.468 2.605 0.1188 1.1249 -0.3830 14439TIP3 H299892 5.411 9.349 2.693 -0.3595 0.0086 -1.6964 14440TIP3 OH299893 10.397 10.347 0.065 0.0227 -0.1755 -0.4311 14440TIP3 H199894 10.309 10.311 0.067 -0.5269 1.1086 0.0196 14440TIP3 H299895 10.406 10.382 -0.024 -0.6928 1.4149 0.0820 14441TIP3 OH299896 7.870 10.838 9.567 -0.1178 0.2190 -0.5158 14441TIP3 H199897 7.890 10.905 9.633 -1.1250 -1.1660 1.2961 14441TIP3 H299898 7.948 10.783 9.566 0.4592 1.0229 -1.5488 14442TIP3 OH299899 10.061 0.141 2.763 0.7661 -0.1650 0.3986 14442TIP3 H199900 10.107 0.058 2.762 -1.4057 -1.4406 -0.6580 14442TIP3 H299901 10.128 0.205 2.787 3.6775 -1.4925 -3.2029 14443TIP3 OH299902 0.460 2.177 3.016 0.9042 0.2243 -0.3511 14443TIP3 H199903 0.426 2.234 2.947 -1.0959 -0.9672 -0.4316 14443TIP3 H299904 0.418 2.209 3.096 0.7325 -0.3625 -0.2025 14444TIP3 OH299905 10.923 4.370 10.620 0.2170 -0.0590 0.2639 14444TIP3 H199906 10.989 4.368 10.689 0.9299 -1.1008 -0.4173 14444TIP3 H299907 10.840 4.365 10.666 0.7099 -2.0346 1.0280 14445TIP3 OH299908 8.097 10.973 11.989 -0.3231 0.4442 -0.5664 14445TIP3 H199909 8.180 10.928 12.007 -0.6047 -0.2988 -1.0761 14445TIP3 H299910 8.033 10.903 11.983 -1.0872 1.0462 0.2613 14446TIP3 OH299911 6.909 10.406 8.986 -0.2891 0.4340 -0.2315 14446TIP3 H199912 6.922 10.422 8.892 -0.4008 0.9204 -0.1669 14446TIP3 H299913 6.930 10.489 9.028 0.7824 -0.0772 0.2825 14447TIP3 OH299914 4.056 7.046 9.463 0.5912 -0.0343 -0.2082 14447TIP3 H199915 4.109 6.977 9.424 -2.4392 -0.9683 -3.1298 14447TIP3 H299916 3.967 7.010 9.464 -0.2338 1.5740 4.0117 14448TIP3 OH299917 2.865 3.719 9.457 0.1636 0.3214 -0.0169 14448TIP3 H199918 2.835 3.776 9.386 1.8134 -0.1657 -1.1559 14448TIP3 H299919 2.848 3.631 9.425 0.2752 0.1084 0.5079 14449TIP3 OH299920 6.863 0.030 1.517 0.2069 -0.5300 0.6578 14449TIP3 H199921 6.858 0.126 1.519 -1.6966 -0.5536 -0.7774 14449TIP3 H299922 6.784 0.001 1.563 -1.0337 -1.3296 -1.7976 14450TIP3 OH299923 11.644 7.584 10.555 -0.4152 -0.2022 0.4741 14450TIP3 H199924 11.585 7.588 10.480 -1.4361 1.9706 1.3166 14450TIP3 H299925 11.598 7.631 10.625 0.4253 -2.2993 2.5599 14451TIP3 OH299926 8.797 9.565 12.946 0.0816 -0.1297 0.1374 14451TIP3 H199927 8.817 9.633 13.011 1.5923 -0.6778 0.2747 14451TIP3 H299928 8.830 9.484 12.985 -1.5928 -0.9434 -0.0814 14452TIP3 OH299929 1.304 4.738 3.510 -0.1525 0.5407 0.0838 14452TIP3 H199930 1.252 4.658 3.501 -0.7178 1.1462 -2.7096 14452TIP3 H299931 1.292 4.785 3.428 0.7608 3.1881 1.3518 14453TIP3 OH299932 6.226 10.890 9.633 -0.3380 -0.4280 0.7939 14453TIP3 H199933 6.217 10.804 9.591 -0.5056 -0.3169 0.6018 14453TIP3 H299934 6.175 10.949 9.578 -0.0954 -0.1748 0.8379 14454TIP3 OH299935 6.878 10.066 9.117 -0.0859 -0.7414 0.1273 14454TIP3 H199936 6.891 10.079 9.023 1.2204 -2.0377 0.0987 14454TIP3 H299937 6.829 9.983 9.123 -1.9764 0.3402 0.5468 14455TIP3 OH299938 9.930 8.112 13.543 -0.2691 0.6702 -0.0663 14455TIP3 H199939 9.974 8.149 13.467 0.9343 -0.7969 -0.1245 14455TIP3 H299940 9.876 8.041 13.508 -0.5946 0.7239 0.3217 14456TIP3 OH299941 6.863 9.642 8.548 0.3831 0.5815 -0.5018 14456TIP3 H199942 6.820 9.560 8.575 0.4957 -0.3527 -2.9318 14456TIP3 H299943 6.804 9.679 8.482 1.8171 0.8340 -1.6930 14457TIP3 OH299944 0.961 6.387 12.663 0.1722 -0.1427 -0.0166 14457TIP3 H199945 0.872 6.422 12.655 1.1794 2.3508 -1.4161 14457TIP3 H299946 0.981 6.395 12.756 -1.3178 -1.5826 0.4855 14458TIP3 OH299947 8.660 7.457 9.007 -0.0167 -0.1256 0.0174 14458TIP3 H199948 8.730 7.459 9.073 -0.8210 -0.7343 0.9257 14458TIP3 H299949 8.654 7.547 8.975 0.4816 0.1564 0.6853 14459TIP3 OH299950 0.106 6.664 13.014 -0.0255 -0.5583 -0.6431 14459TIP3 H199951 0.062 6.586 12.981 -1.5560 -0.1175 0.2441 14459TIP3 H299952 0.191 6.664 12.970 -0.7867 -1.6061 -2.2242 14460TIP3 OH299953 4.790 8.389 10.828 -0.4818 -0.4293 -0.0294 14460TIP3 H199954 4.769 8.441 10.751 1.0783 0.9167 0.4166 14460TIP3 H299955 4.874 8.348 10.808 -0.4706 -0.7479 0.6292 14461TIP3 OH299956 6.892 1.614 9.458 0.1563 -0.2605 -0.3824 14461TIP3 H199957 6.915 1.608 9.365 -0.1592 2.4018 -0.6902 14461TIP3 H299958 6.917 1.528 9.494 2.4859 -0.5484 -2.4165 14462TIP3 OH299959 9.730 10.960 9.751 -0.3048 -0.7924 0.4132 14462TIP3 H199960 9.816 10.975 9.713 0.1644 0.0295 1.7000 14462TIP3 H299961 9.669 10.971 9.679 0.4777 1.5067 0.0348 14463TIP3 OH299962 5.942 2.106 11.698 -0.0269 -0.0545 -0.4115 14463TIP3 H199963 5.905 2.036 11.751 -0.4750 0.1746 -0.4092 14463TIP3 H299964 5.993 2.158 11.759 -1.0791 0.5896 -0.0466 14464TIP3 OH299965 7.934 0.045 9.316 0.3523 0.5767 -0.2702 14464TIP3 H199966 7.843 0.045 9.285 0.6602 0.8598 -1.2065 14464TIP3 H299967 7.957 0.137 9.323 0.1475 0.5330 1.2998 14465TIP3 OH299968 6.742 4.070 10.218 0.4940 0.2459 0.2962 14465TIP3 H199969 6.683 4.044 10.147 0.3334 1.3046 0.0300 14465TIP3 H299970 6.827 4.081 10.176 1.3549 -2.8668 0.9415 14466TIP3 OH299971 6.300 7.567 10.927 0.4659 -0.1559 -0.1992 14466TIP3 H199972 6.307 7.587 11.021 0.8426 -0.7103 -0.1000 14466TIP3 H299973 6.272 7.649 10.887 0.2716 0.0827 0.4034 14467TIP3 OH299974 10.029 9.449 10.179 0.0375 -0.1696 0.3135 14467TIP3 H199975 10.026 9.431 10.085 1.3061 1.2442 -0.0345 14467TIP3 H299976 9.950 9.409 10.213 0.3621 -2.1783 -1.0911 14468TIP3 OH299977 6.656 9.883 8.693 -0.4289 0.1434 -0.5377 14468TIP3 H199978 6.699 9.969 8.684 1.5661 -0.6919 0.2907 14468TIP3 H299979 6.643 9.853 8.603 2.0403 -0.1070 -0.8953 14469TIP3 OH299980 10.555 7.587 9.277 -0.0999 -0.3203 -0.4703 14469TIP3 H199981 10.496 7.612 9.207 -0.2369 -0.5936 -0.4530 14469TIP3 H299982 10.606 7.514 9.242 -0.7518 -1.0170 0.0024 14470TIP3 OH299983 5.121 10.507 9.647 0.3313 0.6464 -0.0146 14470TIP3 H199984 5.127 10.439 9.580 1.1960 1.0876 -0.4041 14470TIP3 H299985 5.093 10.586 9.600 -2.5118 0.2022 0.7172 14471TIP3 OH299986 4.597 9.332 13.333 0.2073 -0.2775 0.2420 14471TIP3 H199987 4.619 9.249 13.290 0.3995 0.0431 -0.2849 14471TIP3 H299988 4.648 9.331 13.414 -1.6307 -1.7806 1.4807 14472TIP3 OH299989 1.079 5.662 8.870 -0.4563 -0.2433 -0.0794 14472TIP3 H199990 1.141 5.650 8.942 -0.5355 -0.2044 -0.0047 14472TIP3 H299991 1.018 5.589 8.878 -1.4040 0.6092 0.8438 14473TIP3 OH299992 4.343 3.423 11.484 -0.1681 0.6228 0.3671 14473TIP3 H199993 4.279 3.469 11.538 0.3193 0.5907 0.9809 14473TIP3 H299994 4.402 3.380 11.547 0.0608 0.0998 -0.1881 14474TIP3 OH299995 5.145 3.213 3.237 0.0679 0.2617 -0.3595 14474TIP3 H199996 5.101 3.259 3.309 -3.9037 -1.6072 -1.3044 14474TIP3 H299997 5.145 3.276 3.165 -0.8306 0.4217 -0.2296 14475TIP3 OH299998 9.226 8.899 12.925 0.2080 0.4512 -0.0623 14475TIP3 H199999 9.281 8.824 12.949 1.6110 1.6921 0.8122 14475TIP3 H2 0 9.281 8.952 12.867 -0.0582 1.6846 0.7630 14476TIP3 OH2 1 0.596 1.016 1.802 0.5685 -0.6693 -0.2306 14476TIP3 H1 2 0.512 0.971 1.789 1.8783 -2.9835 -1.3836 14476TIP3 H2 3 0.629 0.982 1.885 -0.8943 2.5519 1.8374 14477TIP3 OH2 4 3.566 3.811 3.824 0.1775 -0.0463 0.0787 14477TIP3 H1 5 3.578 3.807 3.729 -1.0722 -2.0844 -0.0692 14477TIP3 H2 6 3.617 3.737 3.857 1.2728 1.1351 1.1140 14478TIP3 OH2 7 8.737 9.160 8.738 -0.0273 -0.3180 0.4283 14478TIP3 H1 8 8.786 9.177 8.658 0.6412 -0.1426 0.8639 14478TIP3 H2 9 8.648 9.143 8.709 0.1928 -0.1773 -0.3433 14479TIP3 OH2 10 10.300 8.991 9.013 -0.9953 0.0212 -0.1803 14479TIP3 H1 11 10.291 8.939 8.934 -0.4363 -0.9029 0.3513 14479TIP3 H2 12 10.326 9.078 8.982 -1.7366 -0.0572 -1.0576 14480TIP3 OH2 13 8.199 2.474 2.049 0.0282 -0.2976 -0.1541 14480TIP3 H1 14 8.210 2.379 2.042 -1.1119 -0.4701 0.2734 14480TIP3 H2 15 8.287 2.509 2.031 0.5707 -1.4417 0.1457 14481TIP3 OH2 16 6.315 10.523 8.728 -0.0046 -0.0866 -0.4376 14481TIP3 H1 17 6.358 10.537 8.644 -0.9733 1.0060 -0.7811 14481TIP3 H2 18 6.240 10.466 8.707 1.9600 -3.2197 0.3872 14482TIP3 OH2 19 6.948 10.926 9.157 0.3333 0.0943 0.4045 14482TIP3 H1 20 6.965 11.021 9.161 -1.4027 0.5273 -1.2357 14482TIP3 H2 21 6.963 10.903 9.065 -1.7080 -0.6809 0.2254 14483TIP3 OH2 22 11.383 5.862 1.347 0.0173 -0.4377 0.3291 14483TIP3 H1 23 11.358 5.774 1.372 0.6072 -0.5817 0.4250 14483TIP3 H2 24 11.471 5.853 1.310 -0.3992 -0.0772 -0.8024 14484TIP3 OH2 25 6.807 9.738 1.491 0.2400 0.3111 -0.0887 14484TIP3 H1 26 6.795 9.832 1.504 0.4822 0.6611 -1.9967 14484TIP3 H2 27 6.741 9.715 1.425 0.7131 -0.6761 -0.2331 14485TIP3 OH2 28 7.821 1.157 9.010 0.5858 0.7015 0.0102 14485TIP3 H1 29 7.885 1.174 8.940 0.2720 -0.7598 -0.6717 14485TIP3 H2 30 7.789 1.243 9.034 -0.5484 1.1977 -2.8606 14486TIP3 OH2 31 5.640 6.843 10.226 0.0905 -0.2467 0.4820 14486TIP3 H1 32 5.563 6.789 10.207 -0.1042 -0.0460 0.7056 14486TIP3 H2 33 5.640 6.909 10.157 -0.6964 0.5670 1.2353 14487TIP3 OH2 34 10.325 8.213 2.683 -0.0544 0.3741 0.0246 14487TIP3 H1 35 10.299 8.289 2.631 1.0942 -0.5496 -2.0271 14487TIP3 H2 36 10.371 8.156 2.621 1.5154 -0.7718 2.0952 14488TIP3 OH2 37 8.688 6.869 1.517 0.3611 0.3982 -0.7974 14488TIP3 H1 38 8.652 6.909 1.596 -1.6763 -0.7813 -1.0751 14488TIP3 H2 39 8.649 6.919 1.445 1.4694 0.8597 -1.1060 14489TIP3 OH2 40 0.753 3.716 9.164 0.0723 -0.2823 -0.4658 14489TIP3 H1 41 0.740 3.762 9.082 0.1110 -0.9640 -0.8637 14489TIP3 H2 42 0.670 3.670 9.179 -0.5747 1.2207 0.7830 14490TIP3 OH2 43 4.687 9.982 11.799 -0.7099 0.1473 0.2466 14490TIP3 H1 44 4.612 9.938 11.841 -1.1906 0.0534 -0.6877 14490TIP3 H2 45 4.681 10.073 11.830 -2.3016 0.5970 -1.2007 14491TIP3 OH2 46 4.963 5.254 10.655 -0.8960 -0.1302 -0.4252 14491TIP3 H1 47 5.053 5.231 10.680 -0.7355 0.0968 -0.7914 14491TIP3 H2 48 4.913 5.175 10.673 -0.8972 0.1969 1.1724 14492TIP3 OH2 49 4.464 11.149 10.403 -0.2053 -0.5305 -0.0009 14492TIP3 H1 50 4.459 11.058 10.434 1.5622 -0.2860 1.0733 14492TIP3 H2 51 4.526 11.192 10.461 0.5532 0.8570 -1.7441 14493TIP3 OH2 52 0.869 4.086 1.686 -0.2348 0.2294 0.0433 14493TIP3 H1 53 0.867 3.991 1.693 -1.1337 0.1924 -0.5151 14493TIP3 H2 54 0.933 4.105 1.618 2.7206 0.2330 2.6140 14494TIP3 OH2 55 10.956 8.070 2.714 -0.0061 0.0141 -0.2887 14494TIP3 H1 56 10.929 8.135 2.650 -2.0810 -1.4738 -1.0581 14494TIP3 H2 57 11.034 8.029 2.677 -3.0950 -3.3390 -3.9977 14495TIP3 OH2 58 8.312 11.189 11.921 -0.7519 0.6930 0.6894 14495TIP3 H1 59 8.275 11.256 11.863 -1.9341 -0.2840 0.2823 14495TIP3 H2 60 8.260 11.110 11.903 1.6118 -0.7974 0.0073 14496TIP3 OH2 61 2.154 10.290 11.402 -0.1971 0.2013 0.4634 14496TIP3 H1 62 2.159 10.275 11.496 0.3762 1.4765 0.6532 14496TIP3 H2 63 2.149 10.202 11.364 0.5883 -0.3630 1.6156 14497TIP3 OH2 64 5.429 3.050 12.922 -0.1043 0.3439 -0.5336 14497TIP3 H1 65 5.397 3.135 12.889 0.3131 0.9038 0.4794 14497TIP3 H2 66 5.475 3.071 13.003 0.9087 -0.7307 -0.8046 14498TIP3 OH2 67 2.565 8.844 9.408 -0.1636 0.5781 0.5935 14498TIP3 H1 68 2.576 8.782 9.480 -0.8065 -1.1116 -0.6752 14498TIP3 H2 69 2.532 8.924 9.449 -1.7886 -0.7653 2.0617 14499TIP3 OH2 70 1.710 4.832 4.497 0.6205 -0.0225 0.6478 14499TIP3 H1 71 1.646 4.836 4.425 -1.1024 0.7616 2.1519 14499TIP3 H2 72 1.787 4.876 4.462 -0.7441 1.8346 -0.2324 14500TIP3 OH2 73 3.484 8.389 1.544 0.0327 0.5430 0.2968 14500TIP3 H1 74 3.557 8.331 1.522 -0.1539 0.6820 -0.7578 14500TIP3 H2 75 3.411 8.355 1.492 -0.5114 0.7420 0.9213 14501TIP3 OH2 76 4.435 11.215 11.803 -0.0385 -0.7225 0.0193 14501TIP3 H1 77 4.461 11.160 11.877 -0.3316 -1.0947 -0.1506 14501TIP3 H2 78 4.457 11.163 11.725 0.8913 -0.0567 -0.1747 14502TIP3 OH2 79 6.559 3.529 12.832 -0.1609 0.0720 0.0038 14502TIP3 H1 80 6.531 3.441 12.859 -1.2367 1.3623 3.7080 14502TIP3 H2 81 6.483 3.566 12.787 0.5855 -1.0334 -2.3770 14503TIP3 OH2 82 6.721 8.288 12.374 0.3323 -0.0572 -0.1515 14503TIP3 H1 83 6.812 8.260 12.368 -0.0750 -2.3524 2.4099 14503TIP3 H2 84 6.671 8.214 12.339 -0.6000 -0.5632 2.0530 14504TIP3 OH2 85 5.123 5.960 11.210 0.1720 -0.0664 0.4539 14504TIP3 H1 86 5.046 5.974 11.155 -0.7663 1.2664 2.0287 14504TIP3 H2 87 5.195 5.998 11.160 -0.4982 0.3440 -0.2264 14505TIP3 OH2 88 7.966 5.620 9.295 -0.1499 -0.4204 -0.1062 14505TIP3 H1 89 7.907 5.646 9.224 -1.0220 -0.5731 0.5473 14505TIP3 H2 90 7.992 5.531 9.273 0.9714 0.1221 -1.1211 14506TIP3 OH2 91 8.741 3.834 10.706 -0.6810 -0.3947 -0.3511 14506TIP3 H1 92 8.775 3.821 10.795 -2.8919 -0.1313 0.5968 14506TIP3 H2 93 8.722 3.927 10.701 -0.3626 -0.3674 -1.2066 14507TIP3 OH2 94 3.605 6.609 2.665 -0.2647 -0.1291 -0.3788 14507TIP3 H1 95 3.617 6.698 2.695 -0.0200 0.1524 -1.2737 14507TIP3 H2 96 3.629 6.554 2.740 -1.1302 0.5521 0.4155 14508TIP3 OH2 97 3.835 0.018 0.165 0.2751 0.1824 0.3064 14508TIP3 H1 98 3.813 0.109 0.142 -1.3424 -0.6495 -1.7415 14508TIP3 H2 99 3.812 0.011 0.257 -0.9752 1.4757 0.1362 14509TIP3 OH2 100 5.485 8.129 1.616 0.8463 -0.3673 -0.1417 14509TIP3 H1 101 5.580 8.125 1.604 1.1710 1.4633 1.3671 14509TIP3 H2 102 5.470 8.216 1.653 -1.3663 -0.8701 0.2236 14510TIP3 OH2 103 1.889 2.914 12.461 -0.3327 -0.7998 0.0168 14510TIP3 H1 104 1.945 2.863 12.403 0.3712 0.5004 -0.4798 14510TIP3 H2 105 1.944 2.936 12.536 0.0688 1.0010 -0.7550 14511TIP3 OH2 106 3.680 0.925 11.459 0.2111 0.2447 0.0918 14511TIP3 H1 107 3.617 0.976 11.511 0.5607 -1.0085 1.8767 14511TIP3 H2 108 3.639 0.838 11.452 0.1912 0.3695 -1.7829 14512TIP3 OH2 109 9.918 10.386 12.238 -0.5496 -0.0557 -0.2279 14512TIP3 H1 110 9.823 10.374 12.228 -0.6112 -0.6287 0.8271 14512TIP3 H2 111 9.940 10.334 12.316 0.2690 1.6971 0.7691 14513TIP3 OH2 112 2.248 6.724 11.215 0.1228 1.2902 0.3491 14513TIP3 H1 113 2.243 6.744 11.309 0.3530 5.3046 -0.3360 14513TIP3 H2 114 2.342 6.730 11.194 0.1926 -0.5375 -0.0453 14514TIP3 OH2 115 5.970 6.864 8.922 -0.1290 -0.1261 0.3052 14514TIP3 H1 116 5.940 6.834 8.836 0.0762 -0.0777 0.2171 14514TIP3 H2 117 6.063 6.883 8.910 -0.3533 1.0006 0.2449 14515TIP3 OH2 118 5.083 2.753 1.297 0.6507 0.5084 0.4083 14515TIP3 H1 119 5.107 2.806 1.220 -1.7705 -0.2696 -0.9754 14515TIP3 H2 120 5.039 2.814 1.355 -1.9686 0.2349 -1.1036 14516TIP3 OH2 121 5.789 8.340 4.551 0.9565 -0.4378 0.3231 14516TIP3 H1 122 5.736 8.285 4.493 0.8252 -1.5331 1.4464 14516TIP3 H2 123 5.877 8.301 4.548 0.8336 -0.7966 1.2286 14517TIP3 OH2 124 0.487 3.777 9.617 -0.2994 -0.2575 0.9413 14517TIP3 H1 125 0.520 3.856 9.661 -0.2891 -0.5024 1.3806 14517TIP3 H2 126 0.458 3.721 9.689 -0.2053 -0.6989 0.6335 14518TIP3 OH2 127 8.740 3.446 1.223 -0.3504 0.5822 -0.2824 14518TIP3 H1 128 8.698 3.446 1.309 0.1030 1.4316 -0.0471 14518TIP3 H2 129 8.777 3.357 1.214 -3.5130 -0.7760 -1.2075 14519TIP3 OH2 130 2.173 8.487 9.566 0.5284 -0.0648 -0.0617 14519TIP3 H1 131 2.182 8.531 9.650 1.3975 -1.3239 0.5329 14519TIP3 H2 132 2.142 8.399 9.588 3.3693 -1.3521 -0.7625 14520TIP3 OH2 133 7.383 11.101 9.057 0.2101 0.5824 -0.9620 14520TIP3 H1 134 7.336 11.119 9.138 -0.5009 0.5479 -1.3567 14520TIP3 H2 135 7.469 11.142 9.069 -0.7470 2.8074 -1.1782 14521TIP3 OH2 136 11.601 10.397 9.504 0.2927 -0.5611 0.3712 14521TIP3 H1 137 11.556 10.391 9.588 0.3074 -0.5504 0.3799 14521TIP3 H2 138 11.554 10.465 9.456 1.7458 1.2343 1.3130 14522TIP3 OH2 139 4.186 9.296 3.534 1.0608 0.4627 -0.0317 14522TIP3 H1 140 4.153 9.376 3.576 0.5524 0.3000 -0.1140 14522TIP3 H2 141 4.278 9.292 3.560 1.3678 1.6254 -0.8659 14523TIP3 OH2 142 9.588 2.972 8.094 -0.0605 0.9215 0.7713 14523TIP3 H1 143 9.581 2.925 8.177 0.9678 2.4642 1.7839 14523TIP3 H2 144 9.670 2.940 8.055 0.4846 1.6353 1.3172 14524TIP3 OH2 145 3.361 1.565 2.161 0.4117 -0.0236 -0.2454 14524TIP3 H1 146 3.368 1.658 2.182 0.6700 0.8778 -3.7009 14524TIP3 H2 147 3.446 1.542 2.124 -0.4105 -0.9506 -1.6445 14525TIP3 OH2 148 9.122 4.065 12.603 -0.2848 -0.3328 -0.2602 14525TIP3 H1 149 9.084 4.013 12.674 -1.0012 -1.5860 -1.5056 14525TIP3 H2 150 9.110 4.011 12.525 -2.3271 2.2584 -1.9006 14526TIP3 OH2 151 1.752 4.398 10.988 -0.8950 0.4311 0.0793 14526TIP3 H1 152 1.780 4.422 11.077 -1.0999 0.5379 0.1158 14526TIP3 H2 153 1.781 4.471 10.933 1.0904 -0.5632 -0.2877 14527TIP3 OH2 154 3.581 2.397 10.931 0.3206 -0.2866 0.3473 14527TIP3 H1 155 3.557 2.305 10.934 -0.9062 -0.0277 -0.5351 14527TIP3 H2 156 3.608 2.418 11.020 -0.4992 -1.2180 0.8360 14528TIP3 OH2 157 8.897 3.537 13.285 -0.3311 -0.1287 -0.1483 14528TIP3 H1 158 8.974 3.567 13.333 -0.5701 -0.0965 0.2199 14528TIP3 H2 159 8.910 3.570 13.196 -0.9620 1.7933 0.4192 14529TIP3 OH2 160 7.236 2.014 11.267 -0.3156 0.5916 -0.3038 14529TIP3 H1 161 7.313 1.960 11.254 -1.3340 -0.6403 -1.4676 14529TIP3 H2 162 7.162 1.953 11.261 -1.6755 2.3191 -3.7758 14530TIP3 OH2 163 10.748 4.311 0.100 -0.0767 -0.2079 -0.0788 14530TIP3 H1 164 10.682 4.246 0.078 0.3467 -1.0070 0.9393 14530TIP3 H2 165 10.831 4.271 0.075 0.1115 0.4456 -0.5554 14531TIP3 OH2 166 6.188 8.494 12.964 -0.3579 0.0647 -0.1590 14531TIP3 H1 167 6.210 8.577 12.921 -0.6597 0.5889 0.6818 14531TIP3 H2 168 6.198 8.512 13.057 0.0990 -1.0059 0.0102 14532TIP3 OH2 169 11.271 9.904 4.505 0.1603 -0.1951 0.6626 14532TIP3 H1 170 11.235 9.833 4.558 0.6316 0.0649 1.3472 14532TIP3 H2 171 11.194 9.955 4.478 -0.1806 -0.9526 0.1566 14533TIP3 OH2 172 4.055 8.539 13.192 -0.2345 -0.0748 -0.2063 14533TIP3 H1 173 4.045 8.456 13.147 -1.5506 -0.1412 0.1708 14533TIP3 H2 174 4.011 8.526 13.276 -0.1341 0.8881 0.0073 14534TIP3 OH2 175 5.945 7.824 10.861 0.4002 0.1186 -0.4057 14534TIP3 H1 176 5.934 7.819 10.956 -0.3935 -2.0152 -0.5659 14534TIP3 H2 177 5.990 7.743 10.837 0.2067 0.4129 -1.8896 14535TIP3 OH2 178 6.856 7.254 0.720 0.1531 -0.1888 -0.6688 14535TIP3 H1 179 6.863 7.160 0.735 -0.2487 -0.2689 -0.9541 14535TIP3 H2 180 6.775 7.264 0.669 -0.2710 0.3870 0.0967 14536TIP3 OH2 181 3.876 0.316 12.361 0.2772 -0.2437 -0.5360 14536TIP3 H1 182 3.912 0.402 12.382 0.5445 -0.2176 -1.0706 14536TIP3 H2 183 3.886 0.265 12.441 -1.1451 0.6172 0.2323 14537TIP3 OH2 184 9.753 11.159 1.000 0.3817 0.1156 0.1750 14537TIP3 H1 185 9.732 11.201 1.084 1.4081 -0.2168 0.6203 14537TIP3 H2 186 9.823 11.096 1.022 -0.4185 -1.1103 -0.6450 14538TIP3 OH2 187 0.823 3.851 10.230 -0.0489 -0.0114 -0.1266 14538TIP3 H1 188 0.856 3.779 10.284 0.0900 -0.3027 -0.5918 14538TIP3 H2 189 0.841 3.823 10.140 0.6101 0.8933 -0.2933 14539TIP3 OH2 190 9.355 5.317 12.211 0.3640 -0.2671 0.0123 14539TIP3 H1 191 9.273 5.288 12.250 -0.0284 1.2637 0.3761 14539TIP3 H2 192 9.402 5.236 12.190 -1.0381 -1.1495 0.1983 14540TIP3 OH2 193 5.843 9.778 9.419 -0.0809 -0.2924 0.3914 14540TIP3 H1 194 5.857 9.697 9.467 -1.1344 -1.5563 -1.3571 14540TIP3 H2 195 5.752 9.775 9.392 0.4337 0.4036 -1.5857 14541TIP3 OH2 196 7.688 4.238 4.120 -0.4369 -0.4155 -0.5124 14541TIP3 H1 197 7.687 4.221 4.026 -1.6195 0.6431 -0.7182 14541TIP3 H2 198 7.609 4.195 4.153 1.1184 -2.7326 0.4146 14542TIP3 OH2 199 3.829 1.840 13.280 0.4533 -0.3311 -0.9077 14542TIP3 H1 200 3.911 1.887 13.271 0.8041 -1.0803 -1.6900 14542TIP3 H2 201 3.769 1.904 13.321 0.9877 0.6924 -1.6909 14543TIP3 OH2 202 6.745 1.773 3.394 0.0449 0.4536 0.9096 14543TIP3 H1 203 6.819 1.740 3.344 -0.0302 1.2456 0.2565 14543TIP3 H2 204 6.668 1.733 3.353 0.0609 0.0721 1.2365 14544TIP3 OH2 205 3.979 9.789 1.084 0.7382 -0.3147 -0.0243 14544TIP3 H1 206 3.995 9.828 0.998 -2.0164 -1.2171 -1.0761 14544TIP3 H2 207 3.888 9.812 1.103 0.8490 -1.3676 1.9893 14545TIP3 OH2 208 10.636 8.735 2.753 -0.8143 -0.0618 0.3774 14545TIP3 H1 209 10.701 8.787 2.705 -0.1438 -0.4313 0.8768 14545TIP3 H2 210 10.649 8.758 2.845 -2.1754 0.7352 0.4029 14546TIP3 OH2 211 6.446 10.032 11.936 0.0610 -0.4372 -0.1467 14546TIP3 H1 212 6.431 9.945 11.972 0.3358 -1.0457 -1.4214 14546TIP3 H2 213 6.503 10.076 12.000 -1.1054 -0.7234 1.1204 14547TIP3 OH2 214 5.172 1.830 12.912 0.1025 0.0296 0.8367 14547TIP3 H1 215 5.249 1.795 12.956 1.8104 -0.1397 -2.0232 14547TIP3 H2 216 5.111 1.756 12.908 2.1390 -1.6872 -1.7883 14548TIP3 OH2 217 1.920 2.033 12.726 -0.2220 -0.3202 0.0342 14548TIP3 H1 218 1.873 2.000 12.803 -0.7551 0.2846 -0.0196 14548TIP3 H2 219 1.950 1.954 12.680 -2.8231 -0.8532 -0.9338 14549TIP3 OH2 220 3.043 2.057 10.112 -0.1162 0.6252 -0.3596 14549TIP3 H1 221 3.072 2.146 10.131 0.9549 0.1330 0.4527 14549TIP3 H2 222 2.975 2.067 10.045 0.6083 1.9875 -0.9384 14550TIP3 OH2 223 2.523 1.463 10.288 -0.1927 0.4804 -0.2799 14550TIP3 H1 224 2.492 1.479 10.199 -1.1379 3.5081 0.4828 14550TIP3 H2 225 2.613 1.495 10.288 0.1653 -0.5001 -0.3845 14551TIP3 OH2 226 8.663 1.191 4.543 -0.5127 0.2073 -0.0597 14551TIP3 H1 227 8.640 1.128 4.475 0.0369 -0.4946 0.3916 14551TIP3 H2 228 8.662 1.140 4.624 -0.0159 0.7730 0.3093 14552TIP3 OH2 229 3.747 10.816 11.474 -0.3224 0.2887 -0.4484 14552TIP3 H1 230 3.821 10.770 11.513 -0.2788 -0.9835 -1.9073 14552TIP3 H2 231 3.702 10.857 11.548 0.3458 -1.1037 0.7943 14553TIP3 OH2 232 9.682 4.894 11.016 0.5787 -0.3985 -0.6727 14553TIP3 H1 233 9.765 4.895 11.064 -0.3339 -0.6288 0.9999 14553TIP3 H2 234 9.631 4.824 11.058 -1.0939 0.8558 -0.5193 14554TIP3 OH2 235 5.922 9.215 0.844 0.4221 -0.0752 0.1684 14554TIP3 H1 236 5.830 9.191 0.854 -0.0430 2.2860 2.8552 14554TIP3 H2 237 5.924 9.271 0.766 0.3834 -3.0304 -2.1312 14555TIP3 OH2 238 9.942 1.986 8.738 -0.0964 0.4584 0.4047 14555TIP3 H1 239 9.978 1.919 8.680 0.9499 0.0282 1.5168 14555TIP3 H2 240 9.859 2.011 8.697 0.5144 0.0270 -1.1533 14556TIP3 OH2 241 5.177 4.645 1.166 -0.5881 0.0118 0.1463 14556TIP3 H1 242 5.204 4.557 1.141 -0.6968 0.2002 -0.6546 14556TIP3 H2 243 5.230 4.665 1.244 -0.6928 -0.8207 0.4418 14557TIP3 OH2 244 9.126 1.894 4.208 0.5787 -0.2209 -0.5074 14557TIP3 H1 245 9.125 1.896 4.303 -1.1714 -0.9527 -0.4599 14557TIP3 H2 246 9.074 1.970 4.182 0.0106 -0.7081 -0.8254 14558TIP3 OH2 247 8.297 1.219 10.789 0.3607 -0.3154 0.1561 14558TIP3 H1 248 8.393 1.218 10.785 0.3115 -1.5597 -1.1686 14558TIP3 H2 249 8.271 1.273 10.715 0.0068 -0.4374 0.1943 14559TIP3 OH2 250 7.034 3.514 0.552 -0.0782 -0.5529 0.2475 14559TIP3 H1 251 7.052 3.444 0.489 1.1273 -0.8013 0.8392 14559TIP3 H2 252 6.968 3.568 0.509 -1.8476 -2.6310 0.2146 14560TIP3 OH2 253 6.548 0.413 2.642 -0.1026 0.0188 0.1537 14560TIP3 H1 254 6.472 0.360 2.665 -0.8877 0.2354 -1.7573 14560TIP3 H2 255 6.572 0.384 2.554 0.5578 1.5500 -0.2063 14561TIP3 OH2 256 1.729 1.128 12.328 0.1802 0.3249 -0.1153 14561TIP3 H1 257 1.671 1.053 12.320 1.9748 -1.3150 1.4405 14561TIP3 H2 258 1.717 1.176 12.246 1.3468 -3.3939 -2.7238 14562TIP3 OH2 259 6.932 8.019 9.732 -0.1532 0.0678 -0.2076 14562TIP3 H1 260 6.885 8.067 9.664 -1.9515 -2.0112 -0.5570 14562TIP3 H2 261 7.015 7.995 9.691 0.2502 1.7432 -0.4352 14563TIP3 OH2 262 2.419 6.145 12.250 0.0555 -0.2052 0.3638 14563TIP3 H1 263 2.349 6.141 12.184 -0.8903 -0.5249 1.3592 14563TIP3 H2 264 2.393 6.216 12.308 0.4892 -0.4170 0.8226 14564TIP3 OH2 265 0.886 3.892 8.871 0.0084 0.5648 -0.3530 14564TIP3 H1 266 0.916 3.847 8.792 0.2228 0.2494 -0.0981 14564TIP3 H2 267 0.795 3.866 8.880 -0.0227 0.6201 -0.5119 14565TIP3 OH2 268 9.240 4.251 1.424 -0.2247 -0.0682 0.5097 14565TIP3 H1 269 9.238 4.256 1.328 0.6035 0.2802 0.4956 14565TIP3 H2 270 9.332 4.266 1.446 -0.6569 1.4291 1.4309 14566TIP3 OH2 271 10.627 6.632 4.217 -0.7621 0.0935 0.7615 14566TIP3 H1 272 10.640 6.538 4.213 -0.1655 0.2261 -1.5789 14566TIP3 H2 273 10.710 6.667 4.249 -0.7571 -0.0992 0.9645 14567TIP3 OH2 274 4.293 5.922 4.729 0.4215 0.1709 -0.5012 14567TIP3 H1 275 4.223 5.878 4.777 0.4481 -0.8878 -1.4008 14567TIP3 H2 276 4.249 5.961 4.653 0.4199 1.6381 0.2081 14568TIP3 OH2 277 6.389 10.703 2.406 0.0607 0.6520 0.1234 14568TIP3 H1 278 6.350 10.628 2.451 2.0102 0.6159 1.9040 14568TIP3 H2 279 6.404 10.767 2.475 1.0849 1.5222 -0.8614 14569TIP3 OH2 280 11.185 9.077 1.637 -0.1625 0.1535 0.2634 14569TIP3 H1 281 11.178 8.997 1.585 -0.5376 0.1263 0.3534 14569TIP3 H2 282 11.217 9.143 1.575 -1.4775 0.3438 -0.2351 14570TIP3 OH2 283 7.629 9.356 8.581 0.2465 -0.6377 0.0977 14570TIP3 H1 284 7.542 9.356 8.541 0.1933 -0.5795 0.2137 14570TIP3 H2 285 7.678 9.291 8.531 0.4680 0.1126 -0.6940 14571TIP3 OH2 286 1.852 4.640 10.864 -0.4999 0.3375 0.0187 14571TIP3 H1 287 1.845 4.710 10.929 -0.2431 0.8450 -0.4934 14571TIP3 H2 288 1.841 4.685 10.780 -0.3060 -0.2388 -0.3149 14572TIP3 OH2 289 10.209 2.742 0.780 -0.6320 0.0151 -0.2905 14572TIP3 H1 290 10.210 2.732 0.875 -0.0796 -0.8887 -0.3793 14572TIP3 H2 291 10.243 2.659 0.747 -2.2564 -0.2670 -1.3417 14573TIP3 OH2 292 11.511 10.275 12.825 -0.1238 -0.6170 0.4040 14573TIP3 H1 293 11.593 10.323 12.827 0.9090 -2.3165 0.1765 14573TIP3 H2 294 11.483 10.272 12.917 0.0615 -0.0699 0.4852 14574TIP3 OH2 295 0.890 2.247 10.557 0.0924 0.2334 0.6422 14574TIP3 H1 296 0.909 2.197 10.478 0.0204 1.0709 0.0895 14574TIP3 H2 297 0.966 2.232 10.614 -1.4270 -3.4471 2.0581 14575TIP3 OH2 298 6.917 0.420 11.315 -0.9136 0.4255 0.2733 14575TIP3 H1 299 6.842 0.390 11.366 -0.3915 0.2481 0.9368 14575TIP3 H2 300 6.959 0.339 11.284 -1.0238 0.5257 -0.1479 14576TIP3 OH2 301 9.556 7.762 10.051 0.1286 -0.3471 -0.0458 14576TIP3 H1 302 9.568 7.845 10.005 1.7242 -1.4834 -1.8699 14576TIP3 H2 303 9.505 7.784 10.129 -1.7313 1.9048 -1.7604 14577TIP3 OH2 304 9.159 6.667 1.148 -0.1167 -0.0415 0.0397 14577TIP3 H1 305 9.115 6.587 1.176 -0.0888 0.0560 0.3661 14577TIP3 H2 306 9.248 6.640 1.126 -0.2375 -0.1788 -0.2875 14578TIP3 OH2 307 5.013 0.997 9.135 -0.2518 0.3610 -0.1813 14578TIP3 H1 308 5.008 0.911 9.093 0.2765 0.3581 -0.2415 14578TIP3 H2 309 5.101 1.000 9.173 -0.8769 0.1572 1.3570 14579TIP3 OH2 310 2.260 7.319 12.822 -0.2438 0.1505 0.2539 14579TIP3 H1 311 2.265 7.413 12.837 -0.8976 0.1718 0.4010 14579TIP3 H2 312 2.167 7.298 12.832 -0.2141 -0.3923 -0.4812 14580TIP3 OH2 313 0.998 5.876 9.169 0.3216 0.5119 -0.0936 14580TIP3 H1 314 0.994 5.962 9.211 -0.8958 -0.2224 1.4024 14580TIP3 H2 315 0.956 5.889 9.084 -1.5777 1.0350 0.8660 14581TIP3 OH2 316 4.535 2.128 0.794 0.3273 0.1938 0.1866 14581TIP3 H1 317 4.568 2.049 0.838 -0.9072 -0.6864 -0.4090 14581TIP3 H2 318 4.535 2.105 0.701 0.0327 0.9278 0.0018 14582TIP3 OH2 319 3.718 2.098 12.151 -0.0377 0.2308 -0.2350 14582TIP3 H1 320 3.624 2.085 12.153 -0.0809 0.2128 -1.3922 14582TIP3 H2 321 3.752 2.046 12.224 -0.8808 -0.1617 -0.1148 14583TIP3 OH2 322 6.187 0.350 3.861 0.1514 -0.3174 -0.1892 14583TIP3 H1 323 6.127 0.302 3.804 2.5021 -2.2234 -1.2048 14583TIP3 H2 324 6.210 0.428 3.810 -0.2570 -0.3615 -0.4484 14584TIP3 OH2 325 2.080 9.441 0.299 -0.4926 -0.5232 0.2779 14584TIP3 H1 326 2.153 9.413 0.354 -0.8878 0.7708 1.5021 14584TIP3 H2 327 2.101 9.404 0.212 0.0618 -2.7379 1.2680 14585TIP3 OH2 328 11.177 5.336 9.305 -0.9218 -0.5145 0.0037 14585TIP3 H1 329 11.272 5.322 9.308 -1.0544 -2.1992 -1.6640 14585TIP3 H2 330 11.166 5.429 9.320 0.9955 -0.2756 0.2229 14586TIP3 OH2 331 3.656 4.446 8.598 -0.2303 0.0200 -0.5456 14586TIP3 H1 332 3.647 4.537 8.570 0.2871 0.7623 1.5453 14586TIP3 H2 333 3.582 4.432 8.657 2.0306 0.5825 2.6964 14587TIP3 OH2 334 2.080 8.294 0.449 0.0147 0.1641 -0.0357 14587TIP3 H1 335 2.147 8.328 0.508 2.1155 -1.6205 -1.2630 14587TIP3 H2 336 2.077 8.357 0.377 -0.2833 0.6930 0.4302 14588TIP3 OH2 337 9.867 9.870 12.258 -0.2689 0.2871 -0.1281 14588TIP3 H1 338 9.922 9.853 12.182 -0.6659 -0.2574 -0.3036 14588TIP3 H2 339 9.897 9.806 12.323 -0.3588 0.3242 -0.0499 14589TIP3 OH2 340 0.988 7.706 4.941 -0.0652 -0.2752 -0.4261 14589TIP3 H1 341 0.957 7.623 4.976 0.1018 -0.5090 -0.8271 14589TIP3 H2 342 1.023 7.752 5.017 0.2542 -0.7583 -0.2752 14590TIP3 OH2 343 7.812 9.386 11.302 0.1787 -0.7244 -0.0130 14590TIP3 H1 344 7.774 9.325 11.238 0.6235 -0.5773 -0.4314 14590TIP3 H2 345 7.832 9.464 11.250 -2.0366 0.4876 0.8559 14591TIP3 OH2 346 9.607 8.868 12.189 0.2320 0.0395 -0.0382 14591TIP3 H1 347 9.693 8.900 12.159 0.3101 0.6556 0.7853 14591TIP3 H2 348 9.611 8.877 12.285 -0.8546 0.3394 -0.0112 14592TIP3 OH2 349 5.287 0.011 12.845 0.1742 0.2350 -0.1806 14592TIP3 H1 350 5.255 0.091 12.805 0.0149 0.2854 0.0444 14592TIP3 H2 351 5.374 -0.003 12.807 -0.1355 0.0737 -0.8313 14593TIP3 OH2 352 2.484 11.329 11.636 0.3546 -0.0796 0.1106 14593TIP3 H1 353 2.416 11.374 11.586 0.5405 -1.6873 -1.7501 14593TIP3 H2 354 2.437 11.287 11.708 -0.4331 -0.0653 -0.3781 14594TIP3 OH2 355 8.014 11.602 12.704 0.5204 0.0916 -0.6763 14594TIP3 H1 356 7.935 11.631 12.658 0.3135 1.2242 0.3350 14594TIP3 H2 357 7.982 11.537 12.767 0.0959 1.7134 0.8519 14595TIP3 OH2 358 9.494 8.295 10.874 -0.2258 -0.6703 -0.4364 14595TIP3 H1 359 9.474 8.204 10.897 0.6506 -0.5726 0.8025 14595TIP3 H2 360 9.523 8.335 10.956 1.2960 0.1978 -1.3450 14596TIP3 OH2 361 9.312 6.363 0.507 -0.5977 -0.1435 -0.0885 14596TIP3 H1 362 9.301 6.432 0.442 2.3663 1.4358 0.8957 14596TIP3 H2 363 9.312 6.409 0.591 -0.4231 -1.5966 0.7408 14597TIP3 OH2 364 2.022 3.686 12.048 -0.0529 -0.4659 -0.0808 14597TIP3 H1 365 2.069 3.713 11.969 0.0778 -0.5643 -0.0359 14597TIP3 H2 366 2.076 3.719 12.120 -0.3857 -0.0089 -0.0346 14598TIP3 OH2 367 11.636 6.007 9.675 0.5246 0.1187 -0.3209 14598TIP3 H1 368 11.681 5.947 9.614 -0.0874 -1.0588 0.3455 14598TIP3 H2 369 11.549 5.969 9.686 -0.3597 1.8830 -0.9012 14599TIP3 OH2 370 10.326 2.779 9.669 -0.2130 -0.1350 0.0940 14599TIP3 H1 371 10.361 2.820 9.747 1.5295 -3.8042 1.4921 14599TIP3 H2 372 10.270 2.845 9.630 0.9066 2.7883 2.9754 14600TIP3 OH2 373 4.162 3.918 12.340 -0.0620 0.7199 0.1316 14600TIP3 H1 374 4.075 3.926 12.380 0.3691 -0.2682 1.3092 14600TIP3 H2 375 4.150 3.850 12.273 0.5550 -2.1213 2.7110 14601TIP3 OH2 376 8.169 8.996 9.830 -0.0491 0.5499 0.6537 14601TIP3 H1 377 8.201 8.966 9.915 -0.7930 -0.7423 0.5120 14601TIP3 H2 378 8.087 8.948 9.817 0.2707 0.3698 -0.9774 14602TIP3 OH2 379 2.343 11.533 8.867 0.9007 0.7537 0.5324 14602TIP3 H1 380 2.407 11.483 8.918 0.6575 -1.4528 -1.1948 14602TIP3 H2 381 2.258 11.502 8.899 0.7468 -0.6875 -1.1646 14603TIP3 OH2 382 0.527 6.105 1.522 -0.1659 0.2002 0.4917 14603TIP3 H1 383 0.569 6.191 1.519 -0.8910 0.5336 -1.6435 14603TIP3 H2 384 0.462 6.107 1.452 -0.5023 -1.9497 0.6709 14604TIP3 OH2 385 0.189 6.224 10.932 0.4443 0.2307 0.1410 14604TIP3 H1 386 0.227 6.248 10.847 0.6173 -2.5179 -0.6636 14604TIP3 H2 387 0.114 6.169 10.909 -0.8592 1.2385 1.7897 14605TIP3 OH2 388 8.490 4.517 12.084 -0.5440 0.0265 0.5516 14605TIP3 H1 389 8.424 4.542 12.148 0.1144 0.7542 0.9669 14605TIP3 H2 390 8.444 4.517 12.000 -1.1058 0.3706 0.8600 14606TIP3 OH2 391 0.209 11.385 9.581 -0.1528 -0.0462 -0.1775 14606TIP3 H1 392 0.153 11.313 9.609 -0.3981 0.5178 0.8046 14606TIP3 H2 393 0.149 11.459 9.567 -0.0230 -0.2188 -1.9944 14607TIP3 OH2 394 3.241 2.766 8.832 0.1224 -0.3926 0.5454 14607TIP3 H1 395 3.189 2.785 8.754 0.2871 -1.4737 0.1676 14607TIP3 H2 396 3.199 2.817 8.902 0.3317 1.0736 -0.3456 14608TIP3 OH2 397 6.759 4.158 8.555 0.0432 -0.0638 0.3418 14608TIP3 H1 398 6.844 4.134 8.519 -0.3829 0.8471 -1.3554 14608TIP3 H2 399 6.696 4.137 8.486 -1.0332 0.0181 1.2620 14609TIP3 OH2 400 8.490 6.673 2.753 -0.0128 0.4045 0.3631 14609TIP3 H1 401 8.442 6.740 2.704 -1.1033 -0.2644 0.4872 14609TIP3 H2 402 8.434 6.654 2.829 1.4877 1.1780 1.7178 14610TIP3 OH2 403 5.087 10.366 1.398 -0.1026 0.4791 0.3301 14610TIP3 H1 404 5.181 10.384 1.393 0.0557 -0.3040 0.3490 14610TIP3 H2 405 5.069 10.312 1.321 -0.8113 1.7233 -0.4115 14611TIP3 OH2 406 7.601 7.472 1.357 -0.0435 -0.2424 -0.6868 14611TIP3 H1 407 7.632 7.454 1.268 0.0914 2.3123 -1.2204 14611TIP3 H2 408 7.532 7.406 1.372 0.8068 -1.5292 -2.1548 14612TIP3 OH2 409 1.179 4.670 1.750 0.4972 0.2335 -0.5562 14612TIP3 H1 410 1.218 4.590 1.715 -0.2231 -0.3213 -0.1154 14612TIP3 H2 411 1.224 4.682 1.834 0.9875 0.6009 -0.8637 14613TIP3 OH2 412 9.556 8.792 11.880 0.1342 0.2250 -0.2002 14613TIP3 H1 413 9.530 8.878 11.847 -0.0516 0.5493 0.7562 14613TIP3 H2 414 9.564 8.804 11.974 -1.6327 -1.2281 0.1899 14614TIP3 OH2 415 10.060 6.637 10.203 0.0366 -0.5117 0.7085 14614TIP3 H1 416 10.037 6.667 10.291 1.4260 -0.4777 1.0785 14614TIP3 H2 417 10.142 6.589 10.214 1.3416 1.2196 -0.8363 14615TIP3 OH2 418 2.111 4.514 0.551 0.1923 0.0811 0.0724 14615TIP3 H1 419 2.153 4.557 0.626 1.0025 -0.9346 0.2200 14615TIP3 H2 420 2.130 4.571 0.477 -0.0672 0.7630 0.5109 14616TIP3 OH2 421 10.665 9.303 11.498 -0.1558 0.1753 -0.2413 14616TIP3 H1 422 10.626 9.354 11.569 2.4471 -0.4012 1.7652 14616TIP3 H2 423 10.671 9.214 11.532 -1.3817 -0.7871 -2.3227 14617TIP3 OH2 424 6.892 0.070 0.933 -0.0379 0.3249 1.0843 14617TIP3 H1 425 6.933 0.150 0.899 0.5435 -0.8436 -1.1053 14617TIP3 H2 426 6.874 0.091 1.025 1.3022 2.5035 0.9408 14618TIP3 OH2 427 1.838 11.052 10.208 0.1382 0.6664 0.9262 14618TIP3 H1 428 1.880 11.118 10.152 0.8860 -0.9367 -0.4750 14618TIP3 H2 429 1.907 10.988 10.225 -1.5558 -1.8516 -1.1004 14619TIP3 OH2 430 9.679 7.777 11.460 0.1975 -0.1122 0.3848 14619TIP3 H1 431 9.620 7.848 11.487 2.8425 2.7300 -0.6805 14619TIP3 H2 432 9.745 7.773 11.529 0.5963 -0.8881 -0.0326 14620TIP3 OH2 433 10.770 8.082 0.013 0.0289 0.8568 0.1174 14620TIP3 H1 434 10.677 8.058 0.022 0.5891 -2.2127 -1.1797 14620TIP3 H2 435 10.768 8.165 -0.034 -2.0478 1.2368 0.7386 14621TIP3 OH2 436 5.885 3.804 13.296 -0.2401 0.0879 -0.4050 14621TIP3 H1 437 5.839 3.885 13.275 2.0281 1.7016 0.5441 14621TIP3 H2 438 5.926 3.778 13.213 1.0321 1.3103 -0.1960 14622TIP3 OH2 439 11.341 0.871 12.028 0.2475 -0.4891 -0.1069 14622TIP3 H1 440 11.278 0.840 11.962 -1.2590 1.2082 0.4697 14622TIP3 H2 441 11.315 0.825 12.108 -0.2961 0.2002 0.1270 14623TIP3 OH2 442 10.252 8.315 11.516 -0.0190 0.9900 0.3567 14623TIP3 H1 443 10.306 8.392 11.500 2.3499 -0.3658 1.2822 14623TIP3 H2 444 10.182 8.345 11.574 -0.0254 2.7271 -0.5146 14624TIP3 OH2 445 11.479 10.936 0.582 -0.3839 -0.2617 -0.3665 14624TIP3 H1 446 11.390 10.902 0.578 -1.2138 1.8062 -0.6379 14624TIP3 H2 447 11.484 10.983 0.665 0.0643 0.6426 -0.8949 14625TIP3 OH2 448 7.505 8.490 9.604 -0.0796 -0.2315 -0.4883 14625TIP3 H1 449 7.413 8.494 9.628 0.0240 -2.2775 0.3962 14625TIP3 H2 450 7.520 8.399 9.580 1.4356 0.3234 -1.9035 14626TIP3 OH2 451 8.616 5.309 12.956 0.1442 -0.2392 0.2615 14626TIP3 H1 452 8.577 5.366 12.890 -1.4354 -2.0622 -0.4756 14626TIP3 H2 453 8.568 5.227 12.948 0.6431 -0.8888 2.9558 14627TIP3 OH2 454 5.211 5.197 10.781 -0.4810 -0.6185 0.4967 14627TIP3 H1 455 5.234 5.280 10.823 0.2150 -0.1743 -0.7141 14627TIP3 H2 456 5.258 5.131 10.832 0.8351 -0.0328 0.0918 14628TIP3 OH2 457 10.606 1.331 10.270 -0.0197 0.0855 0.1788 14628TIP3 H1 458 10.693 1.292 10.261 0.6802 1.5181 0.4931 14628TIP3 H2 459 10.595 1.343 10.364 -0.4987 0.0579 0.1297 14629TIP3 OH2 460 5.127 4.623 3.527 0.1254 -0.3551 0.4621 14629TIP3 H1 461 5.083 4.672 3.597 -0.7864 -1.3565 0.6034 14629TIP3 H2 462 5.076 4.644 3.448 2.0828 2.0641 -0.3026 14630TIP3 OH2 463 1.314 0.379 12.492 -0.8490 0.3782 0.4746 14630TIP3 H1 464 1.409 0.391 12.490 -0.8196 0.1255 -0.4049 14630TIP3 H2 465 1.301 0.302 12.547 -0.5233 0.2656 0.3961 14631TIP3 OH2 466 6.943 11.566 12.965 0.1741 -0.8474 -0.4216 14631TIP3 H1 467 6.902 11.551 12.880 -1.3360 1.4356 -0.1877 14631TIP3 H2 468 7.005 11.494 12.975 2.5954 0.3378 -4.7393 14632TIP3 OH2 469 2.009 10.699 10.523 -0.0018 -0.2363 0.5349 14632TIP3 H1 470 2.086 10.645 10.510 0.0977 -0.0185 0.2150 14632TIP3 H2 471 2.043 10.788 10.537 -0.1007 -0.4145 2.1329 14633TIP3 OH2 472 0.727 4.228 11.016 -0.0376 0.2031 0.8619 14633TIP3 H1 473 0.681 4.146 11.033 -1.5179 1.1867 1.8296 14633TIP3 H2 474 0.735 4.232 10.921 -0.1016 -0.9751 0.7998 14634TIP3 OH2 475 7.444 9.649 13.332 -0.0590 0.5795 -0.0750 14634TIP3 H1 476 7.518 9.665 13.274 -1.2659 -0.8540 -2.1178 14634TIP3 H2 477 7.464 9.566 13.375 -0.4248 0.2138 -0.5945 14635TIP3 OH2 478 2.453 3.615 1.418 -0.4656 -0.6557 -0.6532 14635TIP3 H1 479 2.537 3.600 1.375 -1.2813 -0.7282 -2.3039 14635TIP3 H2 480 2.452 3.709 1.438 -0.7790 -0.2412 -2.4563 14636TIP3 OH2 481 6.493 9.649 3.965 0.1115 -0.5622 0.1527 14636TIP3 H1 482 6.530 9.729 3.929 -1.9351 -0.5590 -2.2411 14636TIP3 H2 483 6.398 9.660 3.956 -0.2702 -2.8310 0.6774 14637TIP3 OH2 484 7.483 3.310 12.024 -0.4383 0.3644 0.2162 14637TIP3 H1 485 7.495 3.366 11.947 1.5163 0.1118 0.2817 14637TIP3 H2 486 7.558 3.251 12.023 -1.6758 -1.2881 0.9763 14638TIP3 OH2 487 4.962 0.119 11.964 -0.0149 -0.0848 0.2089 14638TIP3 H1 488 4.882 0.123 11.911 0.5530 -0.6325 -0.7059 14638TIP3 H2 489 4.996 0.031 11.950 0.3230 -0.1302 1.2436 14639TIP3 OH2 490 0.133 10.913 13.187 -0.5254 0.0724 0.7205 14639TIP3 H1 491 0.089 10.944 13.108 -0.1171 -0.0118 0.4600 14639TIP3 H2 492 0.105 10.822 13.196 -0.0420 -0.1252 0.2906 14640TIP3 OH2 493 7.934 5.701 12.016 -0.1861 0.2800 -0.2752 14640TIP3 H1 494 7.987 5.780 12.007 -0.0227 0.1372 -0.5725 14640TIP3 H2 495 7.987 5.632 11.976 0.8238 -0.5150 2.2472 14641TIP3 OH2 496 3.783 9.149 10.799 -0.3628 -0.2298 0.6771 14641TIP3 H1 497 3.708 9.142 10.859 0.1924 0.5805 1.4874 14641TIP3 H2 498 3.856 9.176 10.854 0.9549 -2.5008 0.1931 14642TIP3 OH2 499 1.037 2.012 1.163 -0.3268 0.0007 -0.2459 14642TIP3 H1 500 1.107 1.949 1.181 -0.9362 -0.6701 -0.1967 14642TIP3 H2 501 1.015 1.998 1.071 0.0339 0.6494 -0.4347 14643TIP3 OH2 502 11.578 8.913 12.063 -0.1663 -0.1196 0.8382 14643TIP3 H1 503 11.634 8.911 11.985 -1.7094 -0.9274 -0.3081 14643TIP3 H2 504 11.584 9.004 12.094 1.3028 -0.0431 0.4338 14644TIP3 OH2 505 7.650 5.272 8.648 -0.7480 -0.9671 -0.1411 14644TIP3 H1 506 7.583 5.205 8.635 -2.1736 0.0777 1.3836 14644TIP3 H2 507 7.619 5.347 8.597 -1.1942 -0.2104 1.2063 14645TIP3 OH2 508 0.707 2.648 11.212 0.3116 -0.0142 0.0105 14645TIP3 H1 509 0.731 2.560 11.242 -1.4843 -0.6381 -0.2984 14645TIP3 H2 510 0.638 2.675 11.272 -0.0069 0.6791 -0.6663 14646TIP3 OH2 511 3.237 3.109 10.100 0.0123 -0.0081 0.2093 14646TIP3 H1 512 3.291 3.040 10.138 -0.5956 -0.1099 0.9081 14646TIP3 H2 513 3.204 3.072 10.019 0.1208 -0.3413 0.3161 14647TIP3 OH2 514 7.146 6.450 9.891 -0.0899 0.5833 -0.1076 14647TIP3 H1 515 7.074 6.491 9.937 -0.5905 0.4359 -0.7440 14647TIP3 H2 516 7.223 6.502 9.915 -0.5389 1.2475 -0.0749 14648TIP3 OH2 517 10.378 9.754 0.709 0.4340 -0.5590 0.3779 14648TIP3 H1 518 10.428 9.808 0.770 -1.2531 2.2746 -0.5661 14648TIP3 H2 519 10.410 9.778 0.622 -2.5169 1.6029 -0.2839 14649TIP3 OH2 520 9.396 9.694 12.831 -0.4571 0.1392 0.7720 14649TIP3 H1 521 9.487 9.669 12.847 -0.6382 -0.0408 1.5626 14649TIP3 H2 522 9.386 9.689 12.736 0.0122 -1.0619 0.7657 14650TIP3 OH2 523 11.232 6.791 1.915 0.0825 0.8672 0.1152 14650TIP3 H1 524 11.184 6.716 1.882 0.4535 1.3655 -1.6464 14650TIP3 H2 525 11.178 6.825 1.987 -1.7760 0.8988 -1.2399 14651TIP3 OH2 526 5.870 5.832 9.446 -0.1326 0.0767 -0.5955 14651TIP3 H1 527 5.893 5.748 9.486 0.8956 0.6677 0.1185 14651TIP3 H2 528 5.829 5.882 9.517 -0.6227 0.2273 -0.9814 14652TIP3 OH2 529 9.916 7.223 12.787 0.4478 0.3789 -0.6109 14652TIP3 H1 530 10.011 7.229 12.797 0.3362 1.5605 -0.1044 14652TIP3 H2 531 9.895 7.135 12.818 1.3227 0.2842 -0.2488 14653TIP3 OH2 532 3.597 7.852 13.122 0.1159 -0.6575 0.0186 14653TIP3 H1 533 3.602 7.914 13.049 0.3356 -1.4976 -0.7038 14653TIP3 H2 534 3.680 7.864 13.168 0.6849 -1.2284 -0.8182 14654TIP3 OH2 535 2.911 0.678 12.290 0.2002 0.0693 0.0938 14654TIP3 H1 536 2.966 0.608 12.327 -1.1571 -1.6362 -0.9501 14654TIP3 H2 537 2.862 0.711 12.364 0.5167 -0.4226 0.5363 14655TIP3 OH2 538 10.229 1.327 1.441 -0.3151 0.2636 -0.2889 14655TIP3 H1 539 10.198 1.387 1.373 -1.0668 1.0889 0.7255 14655TIP3 H2 540 10.149 1.286 1.475 0.0395 -0.1144 0.1035 14656TIP3 OH2 541 7.481 4.696 2.765 0.6290 0.2619 0.4306 14656TIP3 H1 542 7.436 4.773 2.799 -0.9480 0.1817 -1.2836 14656TIP3 H2 543 7.574 4.717 2.772 0.2430 2.1640 0.3907 14657TIP3 OH2 544 8.269 6.757 1.676 -0.4192 0.2826 -0.0807 14657TIP3 H1 545 8.242 6.686 1.619 -3.2708 0.4015 0.9368 14657TIP3 H2 546 8.297 6.715 1.757 0.5345 0.2351 -0.4295 14658TIP3 OH2 547 11.227 7.994 10.579 0.0971 -0.4729 0.2056 14658TIP3 H1 548 11.177 8.061 10.626 0.2992 0.8375 -1.3667 14658TIP3 H2 549 11.254 8.037 10.497 2.5041 -1.6130 0.3089 14659TIP3 OH2 550 7.362 11.478 9.261 0.2588 0.5161 -0.0317 14659TIP3 H1 551 7.377 11.559 9.212 0.4623 0.1977 -0.5032 14659TIP3 H2 552 7.445 11.460 9.306 0.8641 -0.4501 -1.4604 14660TIP3 OH2 553 9.209 8.175 0.585 -0.1761 -0.7763 0.2073 14660TIP3 H1 554 9.258 8.094 0.596 -2.1201 -2.3389 -1.8053 14660TIP3 H2 555 9.127 8.160 0.632 -1.4203 -0.8777 -1.8619 14661TIP3 OH2 556 8.517 5.994 3.589 0.3708 -0.2831 -0.1712 14661TIP3 H1 557 8.461 6.068 3.567 -1.6789 -1.5315 0.6073 14661TIP3 H2 558 8.530 6.001 3.684 1.0578 -0.3399 -0.2566 14662TIP3 OH2 559 4.892 10.873 4.136 -0.2762 0.7585 0.5315 14662TIP3 H1 560 4.863 10.784 4.114 -1.1041 0.4160 2.7100 14662TIP3 H2 561 4.894 10.874 4.232 1.5492 2.5417 0.5345 14663TIP3 OH2 562 10.199 3.164 8.490 0.2532 0.2885 0.1950 14663TIP3 H1 563 10.156 3.227 8.432 1.1947 0.2870 -0.5287 14663TIP3 H2 564 10.292 3.171 8.468 0.4122 -1.0935 0.3737 14664TIP3 OH2 565 0.418 7.238 9.488 0.0582 -0.0989 0.0943 14664TIP3 H1 566 0.420 7.170 9.420 1.1867 0.8091 -0.8381 14664TIP3 H2 567 0.455 7.195 9.565 0.4622 -0.6396 -0.3866 14665TIP3 OH2 568 4.675 11.122 9.749 0.0213 -0.0382 -0.1863 14665TIP3 H1 569 4.631 11.176 9.683 0.4154 1.3761 0.6726 14665TIP3 H2 570 4.764 11.110 9.715 -0.0815 -0.2089 -0.4012 14666TIP3 OH2 571 6.922 3.683 0.343 -0.3062 0.5767 -0.4275 14666TIP3 H1 572 6.995 3.673 0.283 0.1708 2.4429 -0.2050 14666TIP3 H2 573 6.859 3.738 0.296 -0.8309 0.3651 0.0099 14667TIP3 OH2 574 8.519 7.341 9.831 -0.0524 -0.3756 0.0791 14667TIP3 H1 575 8.592 7.322 9.771 0.4719 -0.8936 0.8675 14667TIP3 H2 576 8.457 7.389 9.777 0.9895 0.3208 -0.5451 14668TIP3 OH2 577 5.484 9.157 10.457 0.4161 -0.2347 0.4553 14668TIP3 H1 578 5.427 9.213 10.510 1.2861 0.7415 0.3812 14668TIP3 H2 579 5.573 9.185 10.479 0.8200 -0.3936 -0.8899 14669TIP3 OH2 580 7.823 0.762 9.968 -0.1146 0.1303 -0.2238 14669TIP3 H1 581 7.898 0.821 9.977 -0.6111 0.8312 -0.5234 14669TIP3 H2 582 7.754 0.804 10.021 0.0310 -1.0935 0.9939 14670TIP3 OH2 583 2.342 5.190 2.151 -0.5726 0.5353 0.1986 14670TIP3 H1 584 2.410 5.194 2.219 1.1416 0.4909 -1.4419 14670TIP3 H2 585 2.389 5.171 2.070 -2.6167 0.0097 -0.9506 14671TIP3 OH2 586 5.752 8.651 12.498 0.6814 0.0855 -0.0661 14671TIP3 H1 587 5.772 8.733 12.453 -0.5811 -0.0431 -0.9332 14671TIP3 H2 588 5.660 8.634 12.477 1.3688 -2.5072 -1.4624 14672TIP3 OH2 589 7.004 4.308 11.213 -0.7198 0.3154 -0.6378 14672TIP3 H1 590 7.045 4.372 11.271 -0.0314 -0.7785 0.1368 14672TIP3 H2 591 6.935 4.356 11.168 -0.9503 1.3203 0.7384 14673TIP3 OH2 592 8.683 9.499 1.056 -0.1049 0.3301 -0.2293 14673TIP3 H1 593 8.703 9.447 1.134 -0.3457 0.6352 0.0386 14673TIP3 H2 594 8.652 9.582 1.090 0.2506 0.6446 -0.6569 14674TIP3 OH2 595 10.373 0.507 9.940 0.7467 -0.5700 0.3541 14674TIP3 H1 596 10.310 0.478 9.873 1.5905 1.1030 -1.2332 14674TIP3 H2 597 10.321 0.562 9.999 0.3890 -0.5335 0.0095 14675TIP3 OH2 598 6.380 -0.007 9.225 -1.1343 -0.1099 0.1356 14675TIP3 H1 599 6.430 -0.019 9.144 0.2611 -2.3271 1.2192 14675TIP3 H2 600 6.398 0.084 9.251 -0.2989 0.1308 -1.1774 14676TIP3 OH2 601 9.572 0.939 11.940 -0.1151 -0.5507 -0.4290 14676TIP3 H1 602 9.643 0.890 11.898 -1.4334 -2.0710 -1.0048 14676TIP3 H2 603 9.611 0.972 12.021 1.4066 -0.8364 -0.9996 14677TIP3 OH2 604 5.306 5.694 9.598 0.3300 0.4806 -0.0602 14677TIP3 H1 605 5.326 5.778 9.639 -0.0235 -0.4017 2.0162 14677TIP3 H2 606 5.392 5.653 9.584 0.5551 1.4177 -1.7296 14678TIP3 OH2 607 10.648 6.160 10.104 0.1196 0.0165 -0.2009 14678TIP3 H1 608 10.629 6.133 10.194 -2.9358 -0.4904 -0.8646 14678TIP3 H2 609 10.601 6.242 10.093 -3.1687 -1.9005 -2.3589 14679TIP3 OH2 610 6.131 5.632 1.680 0.1225 0.3957 0.2620 14679TIP3 H1 611 6.171 5.715 1.655 0.9745 -0.5317 -1.7130 14679TIP3 H2 612 6.205 5.575 1.702 -0.1772 -0.7016 -1.3546 14680TIP3 OH2 613 6.338 10.186 3.790 0.2239 -0.0935 -0.2566 14680TIP3 H1 614 6.373 10.132 3.719 -2.9345 0.0971 -2.1402 14680TIP3 H2 615 6.372 10.273 3.772 -2.2798 0.4514 -3.0437 14681TIP3 OH2 616 3.654 6.394 2.827 0.0723 0.0606 -0.5112 14681TIP3 H1 617 3.679 6.309 2.863 -1.4297 0.2650 1.1662 14681TIP3 H2 618 3.664 6.455 2.900 0.0748 1.1195 -1.3762 14682TIP3 OH2 619 10.985 8.859 10.238 0.1151 -0.0367 0.4728 14682TIP3 H1 620 10.896 8.891 10.250 0.0237 -0.0657 -0.0867 14682TIP3 H2 621 10.981 8.806 10.158 0.7119 0.2600 0.2370 14683TIP3 OH2 622 6.298 1.037 13.158 -0.0567 -0.3085 -0.1711 14683TIP3 H1 623 6.321 0.945 13.174 0.1828 -0.1812 0.2124 14683TIP3 H2 624 6.210 1.033 13.120 0.2577 -0.7498 -0.8877 14684TIP3 OH2 625 1.208 8.668 10.462 0.5031 -0.3272 0.7001 14684TIP3 H1 626 1.169 8.604 10.403 0.1070 -0.3288 0.9590 14684TIP3 H2 627 1.137 8.692 10.522 0.5150 0.6779 0.3419 14685TIP3 OH2 628 6.051 9.513 3.616 0.2848 -0.1028 0.1392 14685TIP3 H1 629 5.990 9.445 3.589 -0.8708 0.2832 1.5831 14685TIP3 H2 630 6.025 9.591 3.566 0.2846 -0.2062 -0.0214 14686TIP3 OH2 631 4.399 9.885 0.040 0.3583 0.2852 0.1657 14686TIP3 H1 632 4.363 9.799 0.065 -0.1936 0.5948 0.4667 14686TIP3 H2 633 4.464 9.905 0.108 0.1163 0.3336 0.3866 14687TIP3 OH2 634 5.903 10.191 4.879 0.0253 0.4127 -0.6079 14687TIP3 H1 635 5.849 10.139 4.939 -2.7229 -0.4337 -3.5291 14687TIP3 H2 636 5.844 10.260 4.848 1.3659 0.9111 -2.1731 14688TIP3 OH2 637 8.886 3.563 11.440 -0.1237 0.5830 0.0147 14688TIP3 H1 638 8.914 3.638 11.387 -0.5377 0.6884 -0.0597 14688TIP3 H2 639 8.967 3.520 11.467 0.1849 1.8455 1.1984 14689TIP3 OH2 640 9.285 5.577 -0.001 0.4785 0.2434 -0.5517 14689TIP3 H1 641 9.361 5.611 0.047 -0.6119 1.1966 0.5794 14689TIP3 H2 642 9.273 5.488 0.033 -1.2049 1.3921 2.2879 14690TIP3 OH2 643 6.495 8.411 0.184 0.2942 -0.0093 0.2346 14690TIP3 H1 644 6.407 8.440 0.210 0.1813 -0.4830 0.3917 14690TIP3 H2 645 6.507 8.328 0.229 -0.2755 -1.3570 -1.9405 14691TIP3 OH2 646 2.342 1.456 11.131 0.4158 -0.6746 -0.1352 14691TIP3 H1 647 2.347 1.537 11.183 0.9627 -1.2728 0.7672 14691TIP3 H2 648 2.248 1.437 11.126 0.1987 0.5092 -1.1659 14692TIP3 OH2 649 7.650 7.911 10.028 0.0167 0.7737 -0.0059 14692TIP3 H1 650 7.695 7.829 10.046 -1.1665 0.3218 1.0804 14692TIP3 H2 651 7.650 7.919 9.933 1.3661 0.2414 -0.0651 14693TIP3 OH2 652 8.007 8.651 9.135 0.7647 -0.0342 -0.3572 14693TIP3 H1 653 7.988 8.581 9.072 0.0315 0.8468 -1.1462 14693TIP3 H2 654 7.995 8.610 9.221 -1.8217 -0.3528 -0.7811 14694TIP3 OH2 655 2.127 8.805 0.647 -0.2251 0.5405 0.6406 14694TIP3 H1 656 2.116 8.893 0.684 0.7703 -0.0196 2.3721 14694TIP3 H2 657 2.192 8.763 0.703 0.6288 -0.7340 -1.2129 14695TIP3 OH2 658 4.048 6.336 3.329 0.4259 0.5220 0.2673 14695TIP3 H1 659 3.972 6.297 3.285 0.8569 -0.3174 0.2482 14695TIP3 H2 660 4.095 6.382 3.259 -0.6398 2.0137 0.4792 14696TIP3 OH2 661 1.775 4.889 11.515 0.5435 0.2043 -0.1150 14696TIP3 H1 662 1.758 4.980 11.539 -2.4971 0.0629 -1.3146 14696TIP3 H2 663 1.689 4.852 11.496 1.5346 -3.2953 1.3691 14697TIP3 OH2 664 10.613 3.480 9.597 0.3838 0.1264 0.2563 14697TIP3 H1 665 10.630 3.565 9.636 -1.7817 -1.1398 4.5514 14697TIP3 H2 666 10.517 3.475 9.590 0.5189 -1.2350 -1.9692 14698TIP3 OH2 667 2.495 8.221 13.092 0.2142 0.0749 0.2436 14698TIP3 H1 668 2.451 8.304 13.113 2.0032 1.2986 -0.5670 14698TIP3 H2 669 2.425 8.163 13.064 -1.1950 1.0449 1.5803 14699TIP3 OH2 670 9.877 5.638 8.409 0.1162 0.0146 0.2528 14699TIP3 H1 671 9.797 5.598 8.375 0.8862 -1.8263 0.4596 14699TIP3 H2 672 9.881 5.608 8.500 0.9596 0.2355 0.2917 14700TIP3 OH2 673 1.093 7.220 11.749 0.4060 -0.3679 -0.2304 14700TIP3 H1 674 1.101 7.254 11.838 -0.4941 -0.0374 -0.2698 14700TIP3 H2 675 1.020 7.269 11.711 0.6344 -0.6661 -1.0770 14701TIP3 OH2 676 9.167 5.852 2.690 0.5854 0.1318 0.3064 14701TIP3 H1 677 9.193 5.797 2.616 0.8694 1.1931 -0.4220 14701TIP3 H2 678 9.140 5.935 2.649 -0.2411 0.3850 1.3300 14702TIP3 OH2 679 1.800 3.577 0.256 -1.0383 0.0076 0.1764 14702TIP3 H1 680 1.813 3.562 0.349 2.5028 0.0083 -0.1786 14702TIP3 H2 681 1.888 3.590 0.221 -2.2411 0.2737 -3.1525 14703TIP3 OH2 682 7.287 1.611 9.882 -0.4768 0.1025 -0.0567 14703TIP3 H1 683 7.326 1.629 9.968 -0.5113 0.2550 -0.0740 14703TIP3 H2 684 7.193 1.622 9.895 -0.3303 3.0319 -0.8053 14704TIP3 OH2 685 6.603 1.806 0.463 0.1498 0.5051 -0.6011 14704TIP3 H1 686 6.552 1.743 0.514 1.3299 -0.8155 -1.0039 14704TIP3 H2 687 6.547 1.884 0.460 -0.2530 0.4559 2.1766 14705TIP3 OH2 688 3.948 7.782 10.906 0.6085 0.0080 0.9020 14705TIP3 H1 689 3.981 7.871 10.902 0.1554 0.1375 -0.4602 14705TIP3 H2 690 4.026 7.727 10.893 0.8502 0.1970 1.5062 14706TIP3 OH2 691 7.584 5.467 8.457 -0.1742 0.1023 0.7473 14706TIP3 H1 692 7.502 5.512 8.437 0.0420 1.0826 1.9805 14706TIP3 H2 693 7.635 5.473 8.376 -1.2691 -0.4771 -0.0143 14707TIP3 OH2 694 3.218 9.166 9.342 -0.0513 0.2758 -0.1319 14707TIP3 H1 695 3.238 9.260 9.339 -2.7568 0.9566 0.2005 14707TIP3 H2 696 3.295 9.127 9.383 1.5036 2.2111 -1.0260 14708TIP3 OH2 697 2.095 4.265 11.788 0.0910 0.5410 -0.5765 14708TIP3 H1 698 2.017 4.258 11.842 0.2514 -1.9407 -0.5862 14708TIP3 H2 699 2.063 4.300 11.704 -0.6045 1.6919 0.1466 14709TIP3 OH2 700 10.112 8.203 1.171 0.7915 0.4553 -0.2246 14709TIP3 H1 701 10.065 8.280 1.203 -0.3898 0.2159 -1.3590 14709TIP3 H2 702 10.174 8.183 1.242 -0.9594 0.6166 1.4284 14710TIP3 OH2 703 7.995 7.393 13.207 -0.4417 -0.0525 0.2708 14710TIP3 H1 704 8.045 7.464 13.249 0.5954 -0.1651 -0.7027 14710TIP3 H2 705 7.908 7.429 13.195 0.6382 2.0120 -2.3188 14711TIP3 OH2 706 8.506 7.406 9.344 -0.3356 -0.6275 -0.3942 14711TIP3 H1 707 8.510 7.435 9.253 0.4208 2.7119 0.5573 14711TIP3 H2 708 8.576 7.340 9.351 -2.0763 -2.9576 -2.6930 14712TIP3 OH2 709 2.876 0.050 1.186 -0.5158 0.0625 0.3603 14712TIP3 H1 710 2.952 0.106 1.169 0.3728 -1.5024 -1.1507 14712TIP3 H2 711 2.893 0.012 1.272 -1.6050 2.7253 1.8751 14713TIP3 OH2 712 7.800 7.684 3.572 -0.1188 0.0716 -0.6074 14713TIP3 H1 713 7.877 7.738 3.591 -1.3366 2.1095 -1.1755 14713TIP3 H2 714 7.809 7.661 3.480 -0.8840 1.5720 -1.0844 14714TIP3 OH2 715 7.616 7.311 10.197 0.3782 0.3749 0.2321 14714TIP3 H1 716 7.555 7.258 10.146 -1.3570 0.5900 1.9501 14714TIP3 H2 717 7.689 7.329 10.137 -0.5795 -1.0636 -1.4622 14715TIP3 OH2 718 7.229 2.458 9.328 -0.1694 0.0497 0.1637 14715TIP3 H1 719 7.213 2.440 9.421 1.3207 1.1672 0.6662 14715TIP3 H2 720 7.156 2.514 9.302 0.2377 1.0685 1.1138 14716TIP3 OH2 721 9.610 0.520 9.756 0.0723 -0.0899 -0.2415 14716TIP3 H1 722 9.700 0.524 9.724 0.1085 1.2286 -0.0412 14716TIP3 H2 723 9.565 0.460 9.697 -0.1238 2.9356 -3.4585 14717TIP3 OH2 724 4.861 0.817 0.748 0.4749 0.6067 -0.0168 14717TIP3 H1 725 4.841 0.830 0.840 -0.7892 1.6312 -0.4106 14717TIP3 H2 726 4.859 0.904 0.710 -0.9405 0.0443 -1.3632 14718TIP3 OH2 727 1.851 1.234 12.770 0.0003 0.0818 0.0703 14718TIP3 H1 728 1.842 1.182 12.849 0.2387 1.3608 0.9740 14718TIP3 H2 729 1.942 1.263 12.770 -0.0857 0.3746 -0.4960 14719TIP3 OH2 730 0.915 7.674 3.708 0.0098 0.4756 -0.2971 14719TIP3 H1 731 0.838 7.716 3.746 0.4224 0.9314 0.0502 14719TIP3 H2 732 0.903 7.681 3.614 0.2916 1.8065 -0.2516 14720TIP3 OH2 733 9.088 10.850 11.471 0.2013 -0.5210 0.1018 14720TIP3 H1 734 9.018 10.853 11.537 -0.6476 -0.3449 -0.7873 14720TIP3 H2 735 9.101 10.757 11.455 1.0881 -0.6068 1.2004 14721TIP3 OH2 736 3.034 2.991 10.686 0.4668 -0.2117 0.1687 14721TIP3 H1 737 3.123 3.023 10.704 0.9670 -1.2595 -0.3645 14721TIP3 H2 738 2.982 3.021 10.761 1.5381 -0.6602 1.1175 14722TIP3 OH2 739 11.132 0.266 13.485 0.0383 0.2348 0.1476 14722TIP3 H1 740 11.213 0.252 13.533 -0.1372 -0.9939 0.1205 14722TIP3 H2 741 11.105 0.178 13.457 -0.7487 0.7380 -0.7402 14723TIP3 OH2 742 7.968 3.086 10.719 0.6168 0.2013 0.5628 14723TIP3 H1 743 8.059 3.095 10.746 0.4059 0.7015 1.1464 14723TIP3 H2 744 7.936 3.176 10.714 0.1964 0.0366 0.2056 14724TIP3 OH2 745 3.940 8.497 9.265 -0.2620 0.3344 0.1703 14724TIP3 H1 746 3.848 8.491 9.237 -0.1752 1.7880 -0.5196 14724TIP3 H2 747 3.988 8.517 9.184 0.7781 -1.1363 0.3858 14725TIP3 OH2 748 9.104 8.046 1.417 -0.0619 0.2500 -0.9342 14725TIP3 H1 749 9.161 8.001 1.355 0.5488 2.3114 -1.9640 14725TIP3 H2 750 9.163 8.078 1.486 -0.2336 0.8179 -1.0443 14726TIP3 OH2 751 1.948 10.422 10.168 0.2578 0.2133 -0.8717 14726TIP3 H1 752 2.040 10.406 10.148 -0.1749 -2.2373 -1.1845 14726TIP3 H2 753 1.940 10.400 10.261 -0.8341 -4.6061 -1.8277 14727TIP3 OH2 754 2.896 5.634 13.036 0.1436 0.6809 -0.0954 14727TIP3 H1 755 2.819 5.685 13.009 0.0452 0.6560 0.1393 14727TIP3 H2 756 2.965 5.662 12.976 0.0153 0.8820 -0.1513 14728TIP3 OH2 757 5.283 2.430 9.767 -0.1544 0.9455 0.0154 14728TIP3 H1 758 5.308 2.447 9.676 1.2262 -0.8093 0.0164 14728TIP3 H2 759 5.364 2.442 9.817 -0.6744 0.9464 0.8704 14729TIP3 OH2 760 0.656 3.880 3.269 -0.0169 0.4542 0.7958 14729TIP3 H1 761 0.698 3.811 3.320 0.8039 1.3834 1.4241 14729TIP3 H2 762 0.648 3.844 3.181 -2.3213 -1.5698 1.7018 14730TIP3 OH2 763 6.595 10.111 2.539 0.2381 0.4439 0.2544 14730TIP3 H1 764 6.545 10.176 2.490 1.7851 1.3035 -0.2393 14730TIP3 H2 765 6.529 10.048 2.568 -0.9114 0.5828 -1.8387 14731TIP3 OH2 766 5.746 11.472 8.548 -0.6593 -0.8990 0.1984 14731TIP3 H1 767 5.739 11.536 8.478 -0.0376 -0.4756 0.5080 14731TIP3 H2 768 5.831 11.430 8.534 0.0371 0.0328 1.3642 14732TIP3 OH2 769 3.021 3.240 9.223 0.5047 -0.1846 0.5604 14732TIP3 H1 770 3.114 3.252 9.240 0.8401 -0.4793 -0.9296 14732TIP3 H2 771 3.009 3.267 9.132 -0.9245 0.1004 0.7972 14733TIP3 OH2 772 7.783 7.494 11.406 0.0291 -0.4160 0.3394 14733TIP3 H1 773 7.753 7.459 11.490 -0.3628 0.1912 0.4543 14733TIP3 H2 774 7.756 7.586 11.407 -1.0861 -0.7020 -0.9737 14734TIP3 OH2 775 7.103 4.712 9.807 0.7986 0.1054 -0.1572 14734TIP3 H1 776 7.152 4.790 9.782 -1.7786 1.3226 -1.7438 14734TIP3 H2 777 7.050 4.691 9.730 0.4736 -2.4911 0.6819 14735TIP3 OH2 778 1.268 1.244 1.295 0.5603 -1.0590 0.2925 14735TIP3 H1 779 1.298 1.260 1.384 -0.5588 -2.0967 0.8903 14735TIP3 H2 780 1.211 1.318 1.276 1.7349 -0.2122 -0.0379 14736TIP3 OH2 781 7.360 4.472 9.741 0.3209 -0.4436 0.9111 14736TIP3 H1 782 7.376 4.378 9.734 0.0816 -0.6647 2.9191 14736TIP3 H2 783 7.279 4.479 9.790 0.9336 0.8204 1.7880 14737TIP3 OH2 784 3.857 8.865 13.135 -0.3738 -0.4509 -0.2233 14737TIP3 H1 785 3.950 8.886 13.134 -0.2280 -1.0790 -0.0701 14737TIP3 H2 786 3.854 8.769 13.136 -0.9674 -0.4866 3.1867 14738TIP3 OH2 787 0.618 6.870 9.465 -0.4086 0.0314 -0.0467 14738TIP3 H1 788 0.646 6.778 9.467 -0.2770 0.0784 0.9754 14738TIP3 H2 789 0.690 6.916 9.423 -0.8830 -0.4568 -1.4260 14739TIP3 OH2 790 11.267 0.754 11.553 -0.3962 0.2373 -0.2949 14739TIP3 H1 791 11.204 0.792 11.492 -1.5130 0.1838 0.7701 14739TIP3 H2 792 11.342 0.813 11.551 -0.0050 -0.2790 -2.3930 14740TIP3 OH2 793 3.208 8.076 10.072 -0.1650 -0.0470 0.0741 14740TIP3 H1 794 3.282 8.040 10.120 0.5061 0.3402 -0.6520 14740TIP3 H2 795 3.202 8.167 10.100 -0.3538 -0.0724 0.1182 14741TIP3 OH2 796 1.067 7.830 12.297 0.4393 -0.2419 -0.3285 14741TIP3 H1 797 1.053 7.886 12.220 -0.7011 -1.5518 -1.1123 14741TIP3 H2 798 1.101 7.748 12.261 1.9161 -0.1705 0.7861 14742TIP3 OH2 799 4.918 10.390 12.191 -0.3429 0.7317 -0.5474 14742TIP3 H1 800 4.953 10.437 12.267 -1.0146 -0.5900 0.6285 14742TIP3 H2 801 4.824 10.410 12.191 -0.6342 -0.5556 -0.0412 14743TIP3 OH2 802 6.648 5.815 10.446 0.2048 -0.2929 -0.2582 14743TIP3 H1 803 6.595 5.756 10.392 0.8354 -0.4371 -0.7449 14743TIP3 H2 804 6.737 5.804 10.411 0.4384 0.4333 0.1023 14744TIP3 OH2 805 0.780 0.634 10.337 0.1658 -0.2224 0.3464 14744TIP3 H1 806 0.865 0.677 10.336 0.4989 -0.8303 1.2125 14744TIP3 H2 807 0.768 0.608 10.429 -0.9481 -0.1461 0.2378 14745TIP3 OH2 808 7.636 0.073 8.950 -0.2910 0.4547 0.3736 14745TIP3 H1 809 7.629 0.156 8.903 -0.4251 0.9555 1.2455 14745TIP3 H2 810 7.698 0.021 8.899 -1.4473 0.4512 -1.0795 14746TIP3 OH2 811 3.140 8.103 11.930 -0.4780 0.4169 0.1957 14746TIP3 H1 812 3.061 8.050 11.925 -0.7569 0.9159 -1.1047 14746TIP3 H2 813 3.123 8.178 11.873 1.1074 0.2853 -0.5191 14747TIP3 OH2 814 11.034 9.458 12.551 -0.2995 0.2527 -0.1213 14747TIP3 H1 815 10.983 9.492 12.624 -1.1833 0.2882 -0.7356 14747TIP3 H2 816 10.986 9.486 12.473 0.1749 -0.4829 -0.6960 14748TIP3 OH2 817 6.154 7.606 8.886 0.1718 -0.0975 -0.3268 14748TIP3 H1 818 6.155 7.689 8.934 -0.1741 0.2261 -0.8606 14748TIP3 H2 819 6.064 7.599 8.853 -0.4632 -1.8021 1.5851 14749TIP3 OH2 820 1.132 9.435 1.787 -0.2188 -0.3334 -0.0746 14749TIP3 H1 821 1.199 9.402 1.728 -0.6347 -0.8326 -0.2827 14749TIP3 H2 822 1.084 9.501 1.735 -0.9231 -1.1521 -0.4938 14750TIP3 OH2 823 3.769 7.871 12.090 0.2022 -0.0893 -0.0972 14750TIP3 H1 824 3.767 7.825 12.173 0.9921 0.2843 0.1363 14750TIP3 H2 825 3.830 7.944 12.104 -0.1079 0.3219 -0.8193 14751TIP3 OH2 826 8.390 11.592 0.420 -0.2652 0.0504 -0.0718 14751TIP3 H1 827 8.469 11.642 0.398 -0.6423 0.6006 -0.2062 14751TIP3 H2 828 8.340 11.591 0.339 0.0760 -1.2083 -0.2849 14752TIP3 OH2 829 9.392 7.315 12.093 -0.1724 0.1943 0.2601 14752TIP3 H1 830 9.416 7.392 12.041 -1.1401 2.3456 2.7715 14752TIP3 H2 831 9.306 7.290 12.060 -0.2184 0.7236 -0.0339 14753TIP3 OH2 832 11.084 7.292 10.268 0.5285 -0.0331 0.4371 14753TIP3 H1 833 11.024 7.349 10.317 -1.7744 -1.7600 -0.2012 14753TIP3 H2 834 11.139 7.253 10.336 1.0809 1.6683 1.0379 14754TIP3 OH2 835 4.428 2.913 1.335 -0.2142 -0.1254 -0.6976 14754TIP3 H1 836 4.493 2.980 1.353 -1.1629 0.5619 0.3218 14754TIP3 H2 837 4.356 2.932 1.396 -1.2571 -1.0069 -1.6021 14755TIP3 OH2 838 10.550 6.247 8.576 0.2288 -0.1554 -0.1636 14755TIP3 H1 839 10.456 6.227 8.576 0.3978 -1.5522 -2.9268 14755TIP3 H2 840 10.555 6.342 8.579 -1.1108 -0.0765 2.5678 14756TIP3 OH2 841 9.492 7.019 9.875 -0.1679 -0.0846 0.5909 14756TIP3 H1 842 9.404 7.051 9.892 -0.3520 0.1462 -0.7171 14756TIP3 H2 843 9.510 7.044 9.784 0.5087 -1.7958 0.2184 14757TIP3 OH2 844 1.186 7.327 2.763 0.3461 -0.6472 0.4268 14757TIP3 H1 845 1.096 7.348 2.787 -0.0643 0.5601 -1.9270 14757TIP3 H2 846 1.234 7.409 2.775 0.9321 -1.0209 0.6949 14758TIP3 OH2 847 3.441 5.375 13.116 0.2866 -0.5174 -0.0275 14758TIP3 H1 848 3.459 5.469 13.111 -0.7993 -0.2503 0.6935 14758TIP3 H2 849 3.527 5.334 13.103 0.7228 0.5523 -0.7039 14759TIP3 OH2 850 7.024 9.386 10.637 0.0279 0.0353 0.1224 14759TIP3 H1 851 7.095 9.357 10.579 -0.6377 -0.7757 -0.3186 14759TIP3 H2 852 6.957 9.318 10.628 -0.2190 0.0509 1.6320 14760TIP3 OH2 853 1.093 6.071 3.003 0.0279 -0.0624 0.1594 14760TIP3 H1 854 1.037 6.149 3.000 -0.5240 -0.4625 0.0086 14760TIP3 H2 855 1.039 6.001 2.967 0.9344 -0.2723 -0.8431 14761TIP3 OH2 856 2.781 8.328 4.349 -0.1038 0.1319 0.0969 14761TIP3 H1 857 2.854 8.391 4.344 -1.1708 1.3722 -0.3546 14761TIP3 H2 858 2.804 8.271 4.423 1.1547 0.7059 0.1781 14762TIP3 OH2 859 6.441 8.209 4.373 -0.3731 -0.6713 0.4103 14762TIP3 H1 860 6.392 8.131 4.399 0.4798 -0.6183 2.3565 14762TIP3 H2 861 6.405 8.279 4.427 -1.1438 0.3333 -1.3295 14763TIP3 OH2 862 9.179 11.050 13.223 0.3881 -0.3142 0.9996 14763TIP3 H1 863 9.118 10.979 13.239 -0.6265 -0.1039 -1.4395 14763TIP3 H2 864 9.189 11.052 13.128 3.8814 -0.0222 1.2373 14764TIP3 OH2 865 9.430 9.916 11.532 0.3332 0.7257 0.2161 14764TIP3 H1 866 9.362 9.972 11.570 0.1911 0.1643 0.8053 14764TIP3 H2 867 9.386 9.833 11.516 0.6389 0.6619 -0.3104 14765TIP3 OH2 868 10.460 1.881 8.776 -0.0553 0.1589 -0.2231 14765TIP3 H1 869 10.532 1.833 8.817 -0.2095 0.0474 -0.0788 14765TIP3 H2 870 10.477 1.973 8.797 -0.3193 0.0745 0.3941 14766TIP3 OH2 871 6.675 5.531 3.895 -0.0288 0.1072 -0.5291 14766TIP3 H1 872 6.750 5.538 3.836 0.8016 -0.2345 0.4442 14766TIP3 H2 873 6.699 5.460 3.955 0.0335 1.6572 1.4009 14767TIP3 OH2 874 5.939 5.874 11.046 -0.6817 0.4718 -0.3346 14767TIP3 H1 875 5.996 5.808 11.006 -0.2051 1.7163 -1.8448 14767TIP3 H2 876 6.000 5.936 11.087 -1.1051 0.2010 0.7233 14768TIP3 OH2 877 4.394 10.003 9.963 -0.3906 -0.3845 0.4701 14768TIP3 H1 878 4.345 10.081 9.936 1.2063 0.5347 0.1127 14768TIP3 H2 879 4.330 9.950 10.010 -1.3871 1.4449 1.2921 14769TIP3 OH2 880 5.929 0.099 11.400 0.7227 -0.1287 0.3774 14769TIP3 H1 881 5.944 0.046 11.478 -0.0673 -2.7267 -1.0989 14769TIP3 H2 882 5.982 0.058 11.332 -0.9613 0.1051 -1.1664 14770TIP3 OH2 883 2.017 2.167 12.955 -0.0674 -0.6120 -0.4610 14770TIP3 H1 884 1.938 2.158 13.010 0.1541 -2.7063 -0.4060 14770TIP3 H2 885 2.006 2.100 12.887 1.0436 -0.0137 -1.2518 14771TIP3 OH2 886 4.604 4.546 9.889 -0.2222 0.1438 0.1942 14771TIP3 H1 887 4.546 4.516 9.958 -2.1304 0.3753 -1.2421 14771TIP3 H2 888 4.653 4.619 9.928 -0.5337 -0.3538 1.5612 14772TIP3 OH2 889 7.259 1.332 1.262 0.1262 -0.0092 0.2333 14772TIP3 H1 890 7.229 1.284 1.339 1.9793 1.5807 2.0735 14772TIP3 H2 891 7.212 1.415 1.265 0.7881 0.3781 0.1082 14773TIP3 OH2 892 7.161 11.601 12.711 0.1568 -0.1293 0.1472 14773TIP3 H1 893 7.222 11.645 12.652 -0.4482 2.1242 1.1054 14773TIP3 H2 894 7.150 11.514 12.673 1.6295 0.4210 -1.7019 14774TIP3 OH2 895 10.462 11.043 13.194 0.3003 -0.0193 0.2809 14774TIP3 H1 896 10.378 11.045 13.150 0.1677 1.1917 0.5620 14774TIP3 H2 897 10.474 11.132 13.229 1.5344 -0.2580 0.5339 14775TIP3 OH2 898 11.267 4.899 10.954 -0.8150 0.2856 0.2391 14775TIP3 H1 899 11.238 4.949 11.030 1.4224 -0.6820 1.8458 14775TIP3 H2 900 11.316 4.826 10.992 -2.8729 -2.4871 -2.0197 14776TIP3 OH2 901 6.605 7.913 10.856 0.2415 -0.0033 -0.1065 14776TIP3 H1 902 6.541 7.859 10.811 0.1642 0.1794 -0.2169 14776TIP3 H2 903 6.620 7.869 10.939 0.4275 -0.3750 -0.3321 14777TIP3 OH2 904 7.013 6.603 8.844 0.0060 0.4699 -0.2106 14777TIP3 H1 905 7.038 6.632 8.931 -1.7590 1.4181 0.0385 14777TIP3 H2 906 6.987 6.511 8.855 0.0426 0.5089 0.2121 14778TIP3 OH2 907 1.768 9.527 11.676 0.1505 -0.1221 0.2085 14778TIP3 H1 908 1.776 9.439 11.712 -0.2602 -0.6376 -0.9397 14778TIP3 H2 909 1.674 9.543 11.672 0.1665 -0.3203 -1.2163 14779TIP3 OH2 910 4.880 6.251 2.459 0.6181 -0.2575 0.3775 14779TIP3 H1 911 4.905 6.271 2.368 0.6365 -2.5470 -0.1698 14779TIP3 H2 912 4.963 6.241 2.505 0.6329 -0.9702 0.1977 14780TIP3 OH2 913 7.795 4.225 11.989 -0.2402 -0.6604 0.3062 14780TIP3 H1 914 7.792 4.228 12.085 2.1727 -1.4170 0.4634 14780TIP3 H2 915 7.791 4.132 11.968 -0.8841 -0.4906 -0.3551 14781TIP3 OH2 916 1.090 0.290 10.654 -0.0410 0.0497 0.0410 14781TIP3 H1 917 1.072 0.228 10.584 1.5788 -0.5798 0.1253 14781TIP3 H2 918 1.069 0.376 10.616 -2.0042 -0.4966 -0.1788 14782TIP3 OH2 919 10.609 5.132 9.201 0.0388 0.7737 0.3251 14782TIP3 H1 920 10.522 5.116 9.237 -0.3669 0.4984 -0.7501 14782TIP3 H2 921 10.659 5.054 9.224 -0.5626 0.0632 -0.7270 14783TIP3 OH2 922 8.196 10.053 0.684 0.0402 0.1949 -0.0020 14783TIP3 H1 923 8.264 10.055 0.752 0.7648 -1.7119 -0.5841 14783TIP3 H2 924 8.235 10.000 0.614 -1.2055 0.9745 -1.3337 14784TIP3 OH2 925 1.562 5.856 13.002 -0.8898 0.5769 -0.4294 14784TIP3 H1 926 1.626 5.785 12.992 -1.3705 0.3435 -2.0127 14784TIP3 H2 927 1.497 5.840 12.934 -1.6166 1.9099 -0.0790 14785TIP3 OH2 928 0.932 4.351 11.170 0.2811 -0.4753 0.1954 14785TIP3 H1 929 0.896 4.434 11.141 0.9566 0.2307 1.3240 14785TIP3 H2 930 0.882 4.285 11.122 -1.6478 0.5049 0.7811 14786TIP3 OH2 931 1.157 5.089 10.146 0.1368 -0.0378 0.1444 14786TIP3 H1 932 1.201 5.146 10.209 0.1349 -0.9154 0.9674 14786TIP3 H2 933 1.064 5.107 10.157 0.2038 1.2323 -1.0290 14787TIP3 OH2 934 9.049 4.781 9.315 0.0319 0.0265 0.4553 14787TIP3 H1 935 9.125 4.833 9.288 1.0360 -1.4716 0.2973 14787TIP3 H2 936 9.086 4.705 9.359 -1.3808 -0.7623 0.3368 14788TIP3 OH2 937 2.700 1.830 13.460 -0.4351 -0.3500 -0.5051 14788TIP3 H1 938 2.664 1.813 13.373 1.3635 -0.8926 -1.1867 14788TIP3 H2 939 2.689 1.747 13.507 -2.5935 0.3021 0.3111 14789TIP3 OH2 940 2.813 2.069 12.410 0.0837 -0.5448 -0.0937 14789TIP3 H1 941 2.810 2.034 12.321 -2.1449 1.1603 -0.7848 14789TIP3 H2 942 2.863 2.004 12.460 0.5079 -2.0616 -2.3371 14790TIP3 OH2 943 4.885 7.954 9.423 0.2469 0.1219 0.3713 14790TIP3 H1 944 4.871 7.932 9.515 -0.9281 -1.2343 -0.0962 14790TIP3 H2 945 4.876 7.871 9.377 2.1622 0.5345 -0.8661 14791TIP3 OH2 946 0.218 0.577 12.360 0.4267 -0.1978 -0.1314 14791TIP3 H1 947 0.312 0.563 12.376 0.4546 0.8771 0.7797 14791TIP3 H2 948 0.176 0.549 12.442 0.0239 0.0079 -0.2669 14792TIP3 OH2 949 8.999 8.359 9.853 0.4897 -0.0606 0.5321 14792TIP3 H1 950 9.086 8.392 9.873 0.3703 0.7329 -0.2140 14792TIP3 H2 951 8.945 8.386 9.927 0.4437 1.2406 0.0425 14793TIP3 OH2 952 11.465 3.253 9.430 -0.3644 -0.2440 -0.5752 14793TIP3 H1 953 11.404 3.218 9.495 -0.2098 0.3497 -0.0997 14793TIP3 H2 954 11.449 3.201 9.351 -1.5035 -0.0741 -0.4658 14794TIP3 OH2 955 9.439 4.751 12.992 0.5262 0.1977 0.1790 14794TIP3 H1 956 9.449 4.821 12.927 0.7280 0.4825 0.5129 14794TIP3 H2 957 9.525 4.743 13.032 0.3496 0.1607 0.5534 14795TIP3 OH2 958 10.653 5.022 11.461 -0.5544 0.1660 -0.3863 14795TIP3 H1 959 10.643 5.117 11.450 2.7102 0.8615 1.3713 14795TIP3 H2 960 10.649 4.987 11.372 -1.3580 1.9918 -1.1266 14796TIP3 OH2 961 1.822 3.137 13.088 0.4173 0.5005 -0.1860 14796TIP3 H1 962 1.775 3.201 13.034 -1.3365 0.0830 0.7550 14796TIP3 H2 963 1.847 3.186 13.166 -1.5713 -0.0571 0.8668 14797TIP3 OH2 964 9.380 1.891 11.004 -0.3242 -0.9056 0.2434 14797TIP3 H1 965 9.306 1.858 10.953 -0.8298 0.5245 0.0001 14797TIP3 H2 966 9.339 1.949 11.068 0.7148 1.3932 -1.0917 14798TIP3 OH2 967 7.245 8.627 0.439 0.3514 -0.4874 -0.1733 14798TIP3 H1 968 7.197 8.682 0.500 1.6696 1.4462 -0.7647 14798TIP3 H2 969 7.332 8.667 0.434 1.4160 -2.6854 -0.6138 14799TIP3 OH2 970 9.356 7.469 10.426 -0.5251 0.0684 -0.5650 14799TIP3 H1 971 9.262 7.485 10.431 0.0944 5.1784 -0.5087 14799TIP3 H2 972 9.380 7.441 10.515 -1.6677 1.4438 0.2186 14800TIP3 OH2 973 10.835 1.118 0.783 0.4414 -0.4313 0.4071 14800TIP3 H1 974 10.787 1.062 0.845 0.9813 -2.1217 -0.6148 14800TIP3 H2 975 10.865 1.192 0.836 -0.8979 -0.7460 1.6775 14801TIP3 OH2 976 8.339 5.125 10.725 -0.6959 -0.4811 0.2266 14801TIP3 H1 977 8.434 5.133 10.714 -0.7187 0.1006 0.4122 14801TIP3 H2 978 8.303 5.199 10.677 -0.9675 0.1927 1.4345 14802TIP3 OH2 979 1.051 2.592 9.738 -0.1302 -0.2157 0.1451 14802TIP3 H1 980 1.005 2.623 9.816 -0.1001 0.3025 -0.0389 14802TIP3 H2 981 1.001 2.627 9.665 -1.7955 -2.9505 -0.1806 14803TIP3 OH2 982 5.761 9.799 1.119 0.5479 0.4249 0.1614 14803TIP3 H1 983 5.710 9.742 1.062 0.0681 1.1301 -0.1370 14803TIP3 H2 984 5.820 9.740 1.166 0.6249 -0.2254 -0.7146 14804TIP3 OH2 985 -0.015 8.522 10.179 -0.5713 0.4393 -0.2389 14804TIP3 H1 986 0.073 8.488 10.163 -0.9343 -0.3037 -0.6956 14804TIP3 H2 987 -0.000 8.612 10.210 0.4130 -0.2062 1.2660 14805TIP3 OH2 988 4.621 9.045 12.706 0.0751 0.4332 0.0407 14805TIP3 H1 989 4.565 8.970 12.726 1.0363 -0.1877 0.4729 14805TIP3 H2 990 4.617 9.052 12.610 0.3374 -0.4790 -0.0563 14806TIP3 OH2 991 5.146 10.270 13.325 0.2967 0.3512 0.5555 14806TIP3 H1 992 5.077 10.276 13.258 -0.4336 -0.2918 1.2154 14806TIP3 H2 993 5.194 10.190 13.302 0.9969 0.9368 -0.0522 14807TIP3 OH2 994 2.989 9.546 1.258 -0.2387 -0.1305 0.1438 14807TIP3 H1 995 2.956 9.635 1.268 0.1222 -0.0405 0.5651 14807TIP3 H2 996 2.975 9.505 1.344 -2.4439 -1.1864 -0.6474 14808TIP3 OH2 997 9.290 10.372 12.047 -0.1191 -0.5486 -0.0354 14808TIP3 H1 998 9.198 10.386 12.065 -0.3089 -2.5438 0.7841 14808TIP3 H2 999 9.307 10.422 11.966 -1.4245 1.2847 0.7509 14809TIP3 OH2 1000 10.446 8.683 10.884 -0.2475 -0.1228 -0.0798 14809TIP3 H1 1001 10.532 8.674 10.924 -0.2097 0.5634 -0.0031 14809TIP3 H2 1002 10.392 8.722 10.952 -0.8144 -1.1970 0.1187 14810TIP3 OH2 1003 0.998 0.984 12.320 -0.7334 0.1385 0.6270 14810TIP3 H1 1004 1.002 1.077 12.344 -2.7364 0.5388 -0.3656 14810TIP3 H2 1005 0.949 0.943 12.391 -1.2030 0.1441 0.3095 14811TIP3 OH2 1006 9.653 10.639 13.515 0.0039 -0.4611 0.1286 14811TIP3 H1 1007 9.691 10.709 13.461 1.6372 -0.9372 0.5992 14811TIP3 H2 1008 9.576 10.679 13.556 0.4269 0.7995 -0.2639 14812TIP3 OH2 1009 8.244 3.938 10.988 -0.5506 -0.0281 0.5352 14812TIP3 H1 1010 8.288 3.891 10.917 0.0528 -0.1792 0.9961 14812TIP3 H2 1011 8.299 3.921 11.065 -0.3069 1.4397 0.7213 14813TIP3 OH2 1012 9.370 3.599 3.339 -0.2021 -0.0915 -0.1605 14813TIP3 H1 1013 9.329 3.632 3.419 -1.2957 1.2447 -1.2347 14813TIP3 H2 1014 9.312 3.528 3.310 0.4968 -0.9596 0.4938 14814TIP3 OH2 1015 8.359 10.263 12.887 0.1874 0.7567 0.3330 14814TIP3 H1 1016 8.435 10.206 12.895 0.3591 0.8506 -0.5578 14814TIP3 H2 1017 8.291 10.207 12.850 0.8426 1.5059 -2.1365 14815TIP3 OH2 1018 0.777 7.618 11.395 -0.2150 0.1009 0.5265 14815TIP3 H1 1019 0.783 7.669 11.476 -2.6183 0.4422 0.5698 14815TIP3 H2 1020 0.689 7.638 11.361 -0.6499 -2.7776 -0.3078 14816TIP3 OH2 1021 10.543 1.865 2.243 -0.0023 -0.5002 0.0582 14816TIP3 H1 1022 10.496 1.946 2.263 -0.0574 -0.6939 0.7278 14816TIP3 H2 1023 10.519 1.805 2.313 0.4213 -0.9434 -0.1688 14817TIP3 OH2 1024 7.566 1.577 10.066 1.0373 0.2638 0.8248 14817TIP3 H1 1025 7.545 1.496 10.020 1.1385 -0.0457 1.3098 14817TIP3 H2 1026 7.493 1.590 10.126 1.4830 0.0022 1.4368 14818TIP3 OH2 1027 4.410 7.961 0.640 0.2854 0.0018 0.2423 14818TIP3 H1 1028 4.446 8.039 0.682 1.5963 -0.1674 -0.5261 14818TIP3 H2 1029 4.378 7.907 0.713 -0.5732 1.2022 0.7837 14819TIP3 OH2 1030 5.757 11.326 1.512 -0.0690 -0.0589 -0.0789 14819TIP3 H1 1031 5.774 11.280 1.430 0.4665 -1.4591 0.7804 14819TIP3 H2 1032 5.662 11.317 1.524 -0.1276 0.0170 -0.4756 14820TIP3 OH2 1033 9.404 7.002 12.453 0.2178 -0.3634 -0.2892 14820TIP3 H1 1034 9.417 6.943 12.528 1.8022 -0.1189 -0.3441 14820TIP3 H2 1035 9.484 7.054 12.449 -1.4654 2.5151 0.3487 14821TIP3 OH2 1036 7.673 0.106 9.863 0.6720 -0.1705 0.3244 14821TIP3 H1 1037 7.591 0.065 9.836 1.1348 -0.9806 0.1172 14821TIP3 H2 1038 7.727 0.107 9.784 0.8045 0.5310 0.4112 14822TIP3 OH2 1039 6.095 1.448 10.631 0.2528 -0.3049 -0.2312 14822TIP3 H1 1040 6.065 1.441 10.540 1.7114 -0.7514 -0.7099 14822TIP3 H2 1041 6.083 1.540 10.653 0.1025 -0.1420 -0.9631 14823TIP3 OH2 1042 10.694 11.158 10.151 1.1773 -0.7671 -0.3361 14823TIP3 H1 1043 10.602 11.178 10.136 0.8354 -0.2995 2.0471 14823TIP3 H2 1044 10.741 11.215 10.090 -0.0714 -0.0110 -0.6297 14824TIP3 OH2 1045 11.056 10.630 13.401 0.4549 0.0492 0.3164 14824TIP3 H1 1046 10.975 10.669 13.368 0.7571 0.0175 -0.4671 14824TIP3 H2 1047 11.051 10.538 13.376 1.3546 0.3231 -0.9857 14825TIP3 OH2 1048 10.679 10.931 10.908 0.5066 -0.1668 0.1570 14825TIP3 H1 1049 10.608 10.973 10.859 -1.3260 -2.2193 0.9037 14825TIP3 H2 1050 10.708 10.998 10.970 -0.1596 1.0130 -0.7599 14826TIP3 OH2 1051 5.717 1.258 11.889 0.5417 -0.0664 -0.0958 14826TIP3 H1 1052 5.630 1.224 11.867 -0.1739 1.7277 -0.2176 14826TIP3 H2 1053 5.728 1.236 11.981 0.3639 -1.0920 -0.3001 14827TIP3 OH2 1054 0.969 10.486 2.933 -0.3595 0.5492 0.0640 14827TIP3 H1 1055 0.945 10.578 2.920 0.6829 1.0862 1.6128 14827TIP3 H2 1056 0.997 10.482 3.024 3.2339 -0.4882 -0.9408 14828TIP3 OH2 1057 8.875 8.663 11.695 -0.0636 0.1082 0.0164 14828TIP3 H1 1058 8.854 8.579 11.736 1.8228 -0.3042 0.2024 14828TIP3 H2 1059 8.953 8.694 11.741 1.1928 0.3957 -2.1575 14829TIP3 OH2 1060 6.359 9.250 11.494 0.2114 0.2967 -0.0742 14829TIP3 H1 1061 6.451 9.226 11.508 -1.1241 -4.4164 3.0658 14829TIP3 H2 1062 6.345 9.324 11.553 1.6689 0.1470 0.5145 14830TIP3 OH2 1063 8.484 9.028 9.885 -0.3421 0.3350 0.2648 14830TIP3 H1 1064 8.444 9.052 9.801 2.6109 -0.5327 -1.5434 14830TIP3 H2 1065 8.537 9.105 9.908 1.1407 -0.5073 -0.2346 14831TIP3 OH2 1066 6.767 8.270 12.711 0.0019 -0.0123 -0.2909 14831TIP3 H1 1067 6.830 8.213 12.667 -1.4095 -0.9756 -1.1409 14831TIP3 H2 1068 6.807 8.290 12.796 1.2856 -0.8499 -0.6748 14832TIP3 OH2 1069 10.592 10.269 3.932 -0.1493 0.3741 -0.3357 14832TIP3 H1 1070 10.654 10.211 3.976 -1.1112 -0.8164 -0.4961 14832TIP3 H2 1071 10.517 10.213 3.912 -0.7455 1.4760 -1.2920 14833TIP3 OH2 1072 1.715 4.113 9.535 0.5360 -0.3338 -0.7070 14833TIP3 H1 1073 1.810 4.124 9.528 0.4224 0.1572 -1.6629 14833TIP3 H2 1074 1.680 4.201 9.523 0.0066 -0.2487 1.1670 14834TIP3 OH2 1075 8.787 6.835 11.666 0.0635 -0.6391 0.0466 14834TIP3 H1 1076 8.780 6.872 11.578 0.8238 -0.5410 0.0200 14834TIP3 H2 1077 8.842 6.758 11.655 2.2487 0.7117 0.7941 14835TIP3 OH2 1078 10.780 0.165 12.242 0.5153 -0.0594 -0.0386 14835TIP3 H1 1079 10.703 0.211 12.208 -0.1306 1.4986 3.1132 14835TIP3 H2 1080 10.852 0.227 12.230 0.3276 0.4008 1.0789 14836TIP3 OH2 1081 3.830 10.738 9.282 0.4539 -0.0767 0.5228 14836TIP3 H1 1082 3.782 10.811 9.321 0.3740 -0.6714 1.5836 14836TIP3 H2 1083 3.860 10.771 9.197 0.4432 1.1880 0.9913 14837TIP3 OH2 1084 2.343 9.405 13.372 0.2287 0.2462 0.2749 14837TIP3 H1 1085 2.341 9.492 13.331 1.8911 -0.0853 -0.5954 14837TIP3 H2 1086 2.435 9.390 13.393 -0.2028 -0.8180 1.5197 14838TIP3 OH2 1087 2.167 6.066 11.659 -0.8601 0.5830 0.4405 14838TIP3 H1 1088 2.126 5.982 11.677 0.9707 -0.2169 1.0958 14838TIP3 H2 1089 2.191 6.062 11.567 -1.0071 0.5071 0.4051 14839TIP3 OH2 1090 4.741 10.717 11.378 0.6003 -0.0430 0.1321 14839TIP3 H1 1091 4.767 10.674 11.459 2.3182 0.0937 -0.3036 14839TIP3 H2 1092 4.751 10.650 11.310 1.6001 0.5195 -0.3002 14840TIP3 OH2 1093 7.567 8.591 3.968 0.2867 0.5360 -0.8853 14840TIP3 H1 1094 7.633 8.531 4.003 0.8798 1.4603 -0.3838 14840TIP3 H2 1095 7.504 8.534 3.925 -0.3676 -0.6545 1.4711 14841TIP3 OH2 1096 8.245 4.573 11.437 -0.1927 0.2082 0.5909 14841TIP3 H1 1097 8.225 4.495 11.489 -2.0290 0.1751 -0.0890 14841TIP3 H2 1098 8.159 4.606 11.410 0.6250 1.5642 -0.4542 14842TIP3 OH2 1099 6.977 7.156 13.326 -0.3715 -0.3118 0.7770 14842TIP3 H1 1100 7.004 7.202 13.246 0.9959 -1.0789 0.7618 14842TIP3 H2 1101 7.000 7.217 13.397 -0.6794 -0.0391 0.6473 14843TIP3 OH2 1102 0.088 4.945 13.042 0.3467 -0.2164 0.0562 14843TIP3 H1 1103 0.039 4.863 13.051 -0.2680 0.2445 1.0641 14843TIP3 H2 1104 0.151 4.943 13.114 -0.0961 0.4738 0.4740 14844TIP3 OH2 1105 6.744 2.271 0.923 -0.7035 0.4060 0.3071 14844TIP3 H1 1106 6.715 2.271 1.015 -0.3687 0.3285 0.4125 14844TIP3 H2 1107 6.834 2.239 0.926 -1.0374 -0.6162 -0.1665 14845TIP3 OH2 1108 11.327 8.074 11.041 0.0249 0.1352 0.2904 14845TIP3 H1 1109 11.354 7.986 11.065 4.4825 1.6287 1.6977 14845TIP3 H2 1110 11.275 8.105 11.115 -1.4381 -1.1549 -0.1494 14846TIP3 OH2 1111 1.765 7.730 11.698 -0.4811 0.1097 -0.4114 14846TIP3 H1 1112 1.789 7.822 11.684 -0.2113 -0.2258 -2.4327 14846TIP3 H2 1113 1.833 7.680 11.652 0.4535 -1.2177 2.1810 14847TIP3 OH2 1114 3.918 9.008 2.089 -0.3701 -0.1594 0.2438 14847TIP3 H1 1115 3.940 9.023 1.997 0.1211 -1.4148 0.1484 14847TIP3 H2 1116 3.987 8.951 2.122 -1.0713 -0.5230 1.1270 14848TIP3 OH2 1117 0.806 8.720 1.246 -0.0906 0.1105 -0.6273 14848TIP3 H1 1118 0.749 8.719 1.323 -1.6303 -2.6637 -1.6826 14848TIP3 H2 1119 0.891 8.690 1.279 -0.7664 -1.1841 0.0007 14849TIP3 OH2 1120 11.154 10.917 9.110 0.8426 -0.0703 -0.3349 14849TIP3 H1 1121 11.236 10.931 9.062 0.1419 3.0122 -0.8494 14849TIP3 H2 1122 11.091 10.976 9.068 -1.9053 -2.7819 -0.3626 14850TIP3 OH2 1123 10.711 6.709 2.255 0.0703 -0.2341 0.4159 14850TIP3 H1 1124 10.720 6.702 2.160 0.3124 -0.4973 0.4546 14850TIP3 H2 1125 10.634 6.656 2.276 0.2470 -0.4940 0.4085 14851TIP3 OH2 1126 9.077 9.285 10.706 0.2038 0.1985 -0.3173 14851TIP3 H1 1127 9.113 9.259 10.792 -0.8040 0.3819 0.1695 14851TIP3 H2 1128 9.153 9.317 10.658 0.5465 1.7924 1.1512 14852TIP3 OH2 1129 10.694 10.582 1.839 -1.3800 -0.1767 0.5118 14852TIP3 H1 1130 10.738 10.501 1.814 -1.1670 0.5509 -1.7118 14852TIP3 H2 1131 10.604 10.570 1.811 -1.3182 0.3721 0.0482 14853TIP3 OH2 1132 9.611 10.573 12.393 -1.0821 0.3465 -0.3915 14853TIP3 H1 1133 9.668 10.632 12.443 0.9092 -1.8767 0.1658 14853TIP3 H2 1134 9.608 10.611 12.305 0.4804 1.0903 -0.1628 14854TIP3 OH2 1135 11.019 9.950 3.520 0.1459 -0.2799 -0.3605 14854TIP3 H1 1136 11.034 9.857 3.508 1.7753 0.0327 -0.9680 14854TIP3 H2 1137 10.973 9.978 3.440 0.8289 -0.3314 -0.7790 14855TIP3 OH2 1138 7.811 9.977 12.319 -0.0310 -0.5317 0.3410 14855TIP3 H1 1139 7.874 10.007 12.254 -2.5389 1.0571 -1.5297 14855TIP3 H2 1140 7.788 9.888 12.291 1.8016 -1.4238 1.4703 14856TIP3 OH2 1141 9.711 7.282 10.079 0.2965 0.4823 -0.0437 14856TIP3 H1 1142 9.656 7.346 10.124 0.6607 0.3285 0.6335 14856TIP3 H2 1143 9.663 7.263 9.998 -0.5415 0.5221 0.4242 14857TIP3 OH2 1144 0.917 6.470 11.960 0.4910 -0.1944 0.4823 14857TIP3 H1 1145 0.939 6.552 11.915 0.9524 -0.5072 0.1230 14857TIP3 H2 1146 0.979 6.406 11.924 0.5659 -0.5540 1.2427 14858TIP3 OH2 1147 0.754 7.668 12.013 -0.1688 -0.2759 0.3946 14858TIP3 H1 1148 0.658 7.672 12.006 -0.1235 -0.4111 -0.4317 14858TIP3 H2 1149 0.779 7.753 12.048 -0.6601 -0.6063 1.6294 14859TIP3 OH2 1150 7.276 4.270 8.733 -0.0862 -0.1379 0.0859 14859TIP3 H1 1151 7.250 4.224 8.653 0.7170 -0.3837 -0.0468 14859TIP3 H2 1152 7.371 4.279 8.725 -0.2482 2.1275 -0.2115 14860TIP3 OH2 1153 8.809 6.783 13.447 0.3118 0.2617 0.5190 14860TIP3 H1 1154 8.873 6.715 13.469 -1.0357 -0.6052 1.9067 14860TIP3 H2 1155 8.795 6.773 13.353 0.8774 -0.7267 0.5245 14861TIP3 OH2 1156 0.183 2.068 10.881 0.3141 -0.7102 0.0449 14861TIP3 H1 1157 0.256 2.006 10.874 -1.1278 -2.5017 -0.1444 14861TIP3 H2 1158 0.123 2.026 10.944 -0.8333 0.3652 -0.2908 14862TIP3 OH2 1159 1.905 4.451 13.577 0.3859 -0.3241 0.8560 14862TIP3 H1 1160 1.847 4.381 13.605 -0.8735 0.5144 0.4641 14862TIP3 H2 1161 1.875 4.474 13.489 1.0207 0.4339 0.8192 14863TIP3 OH2 1162 6.842 5.155 3.548 0.0898 -0.1509 0.2228 14863TIP3 H1 1163 6.822 5.068 3.580 -0.3433 -1.1441 -2.4687 14863TIP3 H2 1164 6.882 5.141 3.462 1.5598 2.2646 0.4030 14864TIP3 OH2 1165 0.416 9.825 13.284 -0.1930 0.0523 0.0050 14864TIP3 H1 1166 0.340 9.775 13.312 -1.8841 2.5900 0.3095 14864TIP3 H2 1167 0.390 9.863 13.200 1.1026 0.2508 -0.3331 14865TIP3 OH2 1168 6.577 4.270 13.327 0.5233 0.7181 -0.1885 14865TIP3 H1 1169 6.590 4.362 13.350 1.1289 0.7261 -0.5657 14865TIP3 H2 1170 6.571 4.270 13.232 1.4501 0.2469 -0.2483 14866TIP3 OH2 1171 10.775 10.892 2.363 -0.2402 0.0149 -0.2282 14866TIP3 H1 1172 10.693 10.936 2.337 -0.4273 -0.3781 -0.3084 14866TIP3 H2 1173 10.760 10.864 2.453 0.1656 0.7897 0.0933 14867TIP3 OH2 1174 11.127 10.255 11.484 0.2019 0.1016 0.0354 14867TIP3 H1 1175 11.109 10.209 11.402 0.3127 -0.7072 0.4645 14867TIP3 H2 1176 11.215 10.228 11.508 0.6895 1.3488 -0.2372 14868TIP3 OH2 1177 7.904 2.807 11.984 -0.8049 0.2166 -0.1827 14868TIP3 H1 1178 7.996 2.828 11.971 -0.8007 -0.1752 -0.8268 14868TIP3 H2 1179 7.886 2.736 11.923 -1.6937 0.7117 -0.5202 14869TIP3 OH2 1180 8.212 8.982 0.943 0.1250 -0.7254 0.1227 14869TIP3 H1 1181 8.137 9.009 0.997 0.5549 -1.8418 1.3317 14869TIP3 H2 1182 8.182 8.901 0.900 -1.4729 1.7650 -4.1329 14870TIP3 OH2 1183 8.608 0.997 8.815 -0.3685 -0.5235 -0.5359 14870TIP3 H1 1184 8.651 1.082 8.805 0.0704 -0.5168 1.1802 14870TIP3 H2 1185 8.637 0.946 8.739 -0.0793 0.6135 -1.2053 14871TIP3 OH2 1186 9.461 8.905 0.248 0.3087 -0.1688 1.1894 14871TIP3 H1 1187 9.508 8.972 0.199 0.5010 -1.3710 -0.3303 14871TIP3 H2 1188 9.515 8.889 0.325 2.8149 -1.9178 -0.7734 14872TIP3 OH2 1189 0.657 7.909 11.505 0.3987 0.4106 -0.3651 14872TIP3 H1 1190 0.640 7.993 11.464 1.0419 1.5515 1.5808 14872TIP3 H2 1191 0.597 7.848 11.462 -0.8744 2.0844 -1.0490 14873TIP3 OH2 1192 2.322 9.872 8.870 0.6327 -0.3406 -0.0318 14873TIP3 H1 1193 2.297 9.813 8.942 1.4186 1.0115 1.4298 14873TIP3 H2 1194 2.367 9.944 8.914 -0.7503 1.6407 -1.6642 14874TIP3 OH2 1195 10.778 5.706 12.654 0.2155 -0.4934 0.2845 14874TIP3 H1 1196 10.822 5.779 12.699 0.1861 0.0875 -0.6050 14874TIP3 H2 1197 10.710 5.748 12.602 -0.2408 -1.2286 0.2792 14875TIP3 OH2 1198 2.231 5.555 1.223 0.0640 0.1378 -0.4941 14875TIP3 H1 1199 2.302 5.497 1.194 1.9802 1.8625 0.4652 14875TIP3 H2 1200 2.234 5.549 1.319 3.2765 4.7916 0.0366 14876TIP3 OH2 1201 5.417 1.215 9.814 0.5956 0.1144 0.0326 14876TIP3 H1 1202 5.415 1.250 9.903 -1.2359 0.4358 -0.1001 14876TIP3 H2 1203 5.342 1.157 9.809 2.1250 -1.9121 -0.5541 14877TIP3 OH2 1204 7.511 11.327 10.120 0.5764 0.7437 0.5665 14877TIP3 H1 1205 7.436 11.363 10.072 0.2379 1.5893 1.6939 14877TIP3 H2 1206 7.587 11.357 10.070 0.2014 0.5084 -0.1668 14878TIP3 OH2 1207 10.977 10.535 10.880 -0.4342 -0.3491 -0.1203 14878TIP3 H1 1208 10.933 10.513 10.798 0.2133 -0.0730 -0.5514 14878TIP3 H2 1209 11.021 10.618 10.862 1.2265 -1.1746 -0.0975 14879TIP3 OH2 1210 10.289 6.036 12.083 0.0489 0.2321 0.0366 14879TIP3 H1 1211 10.208 5.989 12.064 -0.4463 2.1925 -3.5455 14879TIP3 H2 1212 10.358 5.974 12.061 -0.3926 -0.9795 1.8068 14880TIP3 OH2 1213 0.459 0.492 9.841 0.6033 0.3987 -0.3026 14880TIP3 H1 1214 0.381 0.445 9.871 0.3996 1.2165 0.5055 14880TIP3 H2 1215 0.505 0.429 9.785 0.0063 -0.5293 0.2104 14881TIP3 OH2 1216 0.603 11.423 9.358 -0.5387 0.1155 0.4509 14881TIP3 H1 1217 0.515 11.386 9.362 -0.3617 -0.2024 2.0023 14881TIP3 H2 1218 0.590 11.517 9.352 -0.9857 -0.0403 -2.3178 14882TIP3 OH2 1219 0.675 9.200 10.487 -0.5046 0.4218 0.1045 14882TIP3 H1 1220 0.663 9.192 10.581 -1.8541 -3.2791 -0.2407 14882TIP3 H2 1221 0.737 9.132 10.464 0.3140 1.6732 -1.6647 14883TIP3 OH2 1222 8.032 1.424 3.872 -0.1127 0.2522 -0.4460 14883TIP3 H1 1223 8.021 1.440 3.778 -0.5220 -0.0688 -0.4575 14883TIP3 H2 1224 8.011 1.508 3.913 0.3231 0.4653 -0.6553 14884TIP3 OH2 1225 3.219 7.216 8.791 0.1914 -0.2759 0.0873 14884TIP3 H1 1226 3.254 7.306 8.792 1.7390 -0.8182 -1.0318 14884TIP3 H2 1227 3.128 7.226 8.819 0.1429 1.7221 -0.5651 14885TIP3 OH2 1228 3.297 9.410 11.455 -0.0956 0.4218 -0.1135 14885TIP3 H1 1229 3.380 9.452 11.432 -0.2578 0.1811 -1.2036 14885TIP3 H2 1230 3.250 9.402 11.372 0.3541 -2.8900 -0.2023 14886TIP3 OH2 1231 7.988 10.764 12.503 -0.6344 0.6870 -0.3468 14886TIP3 H1 1232 7.949 10.693 12.554 1.4946 -1.5236 -1.6134 14886TIP3 H2 1233 7.913 10.806 12.461 -1.9753 -0.8794 0.3593 14887TIP3 OH2 1234 8.190 3.263 9.789 0.1975 -0.6271 -0.1604 14887TIP3 H1 1235 8.180 3.250 9.884 -0.8971 -0.4756 -0.2422 14887TIP3 H2 1236 8.161 3.352 9.774 -1.2281 -1.1822 -0.8464 14888TIP3 OH2 1237 2.571 -0.012 0.486 0.3231 -0.6563 -0.3691 14888TIP3 H1 1238 2.515 0.041 0.430 0.2329 -0.0650 0.2770 14888TIP3 H2 1239 2.614 0.051 0.544 0.2897 -1.2785 0.3396 14889TIP3 OH2 1240 10.679 10.511 8.487 0.4541 0.6232 -0.3018 14889TIP3 H1 1241 10.752 10.547 8.438 1.0559 -0.7151 -0.4122 14889TIP3 H2 1242 10.640 10.446 8.429 -0.7839 1.2475 -0.2086 14890TIP3 OH2 1243 10.810 3.985 10.192 0.3164 0.0657 -0.2793 14890TIP3 H1 1244 10.849 3.906 10.155 -1.7224 -0.8069 -0.6971 14890TIP3 H2 1245 10.819 3.975 10.287 0.5696 -0.4123 -0.3512 14891TIP3 OH2 1246 0.954 7.535 11.894 0.3546 0.0700 -0.8005 14891TIP3 H1 1247 0.888 7.596 11.928 -1.5232 -2.0460 -0.4298 14891TIP3 H2 1248 0.977 7.571 11.808 -0.7056 1.2968 -0.6036 14892TIP3 OH2 1249 1.203 5.653 2.922 0.2530 0.1596 -0.2295 14892TIP3 H1 1250 1.137 5.664 2.991 0.5546 -1.2826 0.3135 14892TIP3 H2 1251 1.242 5.568 2.939 0.7238 0.0171 -1.8671 14893TIP3 OH2 1252 3.906 5.367 10.968 -0.2808 -0.6282 -0.1329 14893TIP3 H1 1253 3.874 5.439 10.913 -3.8435 -2.3932 -0.6327 14893TIP3 H2 1254 3.854 5.373 11.048 -1.3097 -3.0828 -0.5429 14894TIP3 OH2 1255 4.696 0.657 13.114 0.2993 -0.1531 -0.5273 14894TIP3 H1 1256 4.615 0.623 13.077 -0.3494 1.7546 -0.9779 14894TIP3 H2 1257 4.692 0.636 13.207 -0.9324 0.2699 -0.4674 14895TIP3 OH2 1258 11.094 5.224 9.051 -0.3535 0.1989 -0.3572 14895TIP3 H1 1259 11.181 5.219 9.011 0.1852 1.3202 0.6044 14895TIP3 H2 1260 11.109 5.269 9.135 -1.4759 -1.7998 0.9902 14896TIP3 OH2 1261 3.901 8.673 2.027 -0.1126 -0.4143 0.3206 14896TIP3 H1 1262 3.948 8.602 1.983 -1.4708 -1.8454 1.0794 14896TIP3 H2 1263 3.809 8.659 2.005 -0.4328 1.0579 0.5975 14897TIP3 OH2 1264 6.189 4.375 10.484 -0.1655 0.4701 -0.2717 14897TIP3 H1 1265 6.190 4.471 10.484 0.0936 0.4710 -0.4889 14897TIP3 H2 1266 6.257 4.350 10.546 -0.9901 0.4185 0.6295 14898TIP3 OH2 1267 10.261 1.331 12.378 0.1935 0.6824 0.7355 14898TIP3 H1 1268 10.296 1.336 12.467 1.4934 0.6179 0.2629 14898TIP3 H2 1269 10.249 1.423 12.352 0.2214 0.7141 0.8364 14899TIP3 OH2 1270 10.965 10.060 12.052 -0.4847 -0.5486 -0.0655 14899TIP3 H1 1271 10.997 10.112 11.977 1.8943 -0.2334 1.0575 14899TIP3 H2 1272 10.928 10.125 12.112 -0.1392 -0.4931 0.0900 14900TIP3 OH2 1273 3.891 9.076 12.048 0.0034 0.2938 0.0619 14900TIP3 H1 1274 3.965 9.018 12.067 0.8471 2.0864 2.8906 14900TIP3 H2 1275 3.819 9.016 12.027 1.3499 -1.6737 0.7280 14901TIP3 OH2 1276 1.197 0.702 1.102 -0.5356 0.0985 -0.5445 14901TIP3 H1 1277 1.260 0.650 1.151 -2.4042 -0.2455 1.6544 14901TIP3 H2 1278 1.127 0.641 1.080 -1.3666 1.0311 -0.5461 14902TIP3 OH2 1279 9.487 6.207 10.527 0.4321 0.4707 0.4706 14902TIP3 H1 1280 9.432 6.205 10.448 0.4163 0.1642 0.4871 14902TIP3 H2 1281 9.523 6.295 10.529 -1.3498 1.2399 1.3475 14903TIP3 OH2 1282 1.203 0.071 11.932 0.0592 0.2776 0.2414 14903TIP3 H1 1283 1.203 0.006 11.862 1.0608 0.7464 -0.2242 14903TIP3 H2 1284 1.170 0.024 12.009 -2.1320 0.0692 -0.7845 14904TIP3 OH2 1285 4.743 1.772 9.020 0.4148 -0.1692 0.0021 14904TIP3 H1 1286 4.695 1.734 8.946 1.6381 2.2097 -2.1600 14904TIP3 H2 1287 4.825 1.722 9.023 -0.3037 -1.3384 0.8597 14905TIP3 OH2 1288 0.422 7.901 3.945 -0.1104 -0.2475 -0.0482 14905TIP3 H1 1289 0.329 7.924 3.935 -0.3855 -1.2796 -0.0123 14905TIP3 H2 1290 0.427 7.810 3.916 1.0972 0.1093 -1.0705 14906TIP3 OH2 1291 4.809 9.571 9.405 -0.1700 -0.3196 0.2990 14906TIP3 H1 1292 4.816 9.560 9.310 0.4365 -0.7276 0.3891 14906TIP3 H2 1293 4.723 9.612 9.418 0.4500 1.3489 -0.5533 14907TIP3 OH2 1294 6.407 7.447 0.665 -0.1094 -0.2353 -0.2852 14907TIP3 H1 1295 6.386 7.448 0.758 1.1958 -0.6889 0.0414 14907TIP3 H2 1296 6.355 7.518 0.627 -2.6913 -1.7280 0.2792 14908TIP3 OH2 1297 1.303 7.721 12.050 -0.1538 -0.4154 -0.3180 14908TIP3 H1 1298 1.385 7.685 12.084 0.2598 0.8705 0.0859 14908TIP3 H2 1299 1.235 7.663 12.086 0.4627 -0.5475 0.6643 14909TIP3 OH2 1300 1.186 1.148 2.464 -0.5473 0.3830 -0.8546 14909TIP3 H1 1301 1.124 1.117 2.398 -2.6642 -0.5837 1.4180 14909TIP3 H2 1302 1.265 1.097 2.448 -1.9288 -1.8491 -1.0042 14910TIP3 OH2 1303 11.143 9.306 9.038 -0.0610 0.5597 0.3158 14910TIP3 H1 1304 11.178 9.381 8.989 -0.6970 0.4110 -0.3678 14910TIP3 H2 1305 11.064 9.280 8.991 0.2667 -0.6933 0.4197 14911TIP3 OH2 1306 9.549 9.201 10.918 0.0211 -0.3049 0.5249 14911TIP3 H1 1307 9.517 9.282 10.878 0.5879 -0.2927 0.0828 14911TIP3 H2 1308 9.485 9.135 10.891 -0.1242 -0.1172 0.3981 14912TIP3 OH2 1309 4.875 10.095 9.742 -0.1375 -0.2793 0.4325 14912TIP3 H1 1310 4.790 10.084 9.699 -0.1678 1.1689 0.0426 14912TIP3 H2 1311 4.868 10.180 9.786 1.0661 -0.1818 0.4744 14913TIP3 OH2 1312 4.392 9.743 11.499 -0.6347 0.1646 -0.3244 14913TIP3 H1 1313 4.424 9.667 11.451 -0.4542 -0.8393 1.2881 14913TIP3 H2 1314 4.452 9.813 11.476 1.5768 -1.1525 1.0185 14914TIP3 OH2 1315 9.743 5.870 11.655 0.2267 0.5353 -0.1369 14914TIP3 H1 1316 9.771 5.876 11.747 -1.2327 1.9235 0.2615 14914TIP3 H2 1317 9.657 5.912 11.654 -0.9193 -1.6856 -1.7014 14915TIP3 OH2 1318 7.961 8.562 11.046 -0.4507 -0.0944 -0.5772 14915TIP3 H1 1319 8.039 8.535 11.094 -0.6498 0.6351 0.1780 14915TIP3 H2 1320 7.976 8.655 11.026 -1.0490 0.0084 -0.5651 14916TIP3 OH2 1321 4.587 10.267 9.633 0.1775 0.0436 -0.5530 14916TIP3 H1 1322 4.633 10.206 9.576 -0.3905 -2.2626 1.2993 14916TIP3 H2 1323 4.494 10.254 9.612 -0.1222 -1.5758 1.4207 14917TIP3 OH2 1324 7.413 2.840 9.473 0.2241 0.0102 -0.6019 14917TIP3 H1 1325 7.318 2.831 9.464 0.4297 -2.8323 -1.1403 14917TIP3 H2 1326 7.443 2.863 9.385 -0.0099 1.9869 -0.1921 14918TIP3 OH2 1327 6.473 7.451 8.434 0.2812 0.7633 -0.6871 14918TIP3 H1 1328 6.411 7.390 8.474 1.3918 0.7727 1.1919 14918TIP3 H2 1329 6.438 7.538 8.456 1.0322 0.7707 0.6063 14919TIP3 OH2 1330 0.258 9.890 3.308 0.3763 0.1822 -0.4951 14919TIP3 H1 1331 0.353 9.899 3.304 0.2474 1.4938 -0.7827 14919TIP3 H2 1332 0.243 9.835 3.385 1.3780 -0.3405 -0.6557 14920TIP3 OH2 1333 4.802 9.059 10.650 -0.8833 -0.4436 -0.7464 14920TIP3 H1 1334 4.740 8.988 10.634 -1.3775 -0.4992 1.1416 14920TIP3 H2 1335 4.802 9.110 10.569 -2.7863 -0.9086 -1.0912 14921TIP3 OH2 1336 2.121 5.596 -0.002 0.0937 0.3268 -0.2391 14921TIP3 H1 1337 2.052 5.662 -0.003 -0.0986 0.1208 -0.9937 14921TIP3 H2 1338 2.196 5.640 0.037 0.5707 1.6086 -2.4497 14922TIP3 OH2 1339 5.081 8.883 2.062 0.1549 -0.8183 -0.1679 14922TIP3 H1 1340 5.086 8.932 2.144 2.6791 -2.5283 0.8270 14922TIP3 H2 1341 4.988 8.865 2.050 -0.7966 3.1344 -0.0551 14923TIP3 OH2 1342 6.501 10.531 11.254 -0.4466 -0.1798 -0.1980 14923TIP3 H1 1343 6.450 10.605 11.287 0.0503 -0.4984 1.3747 14923TIP3 H2 1344 6.582 10.570 11.220 -0.9481 0.1512 -1.0327 14924TIP3 OH2 1345 9.599 3.628 10.376 0.1787 -0.2716 -0.7261 14924TIP3 H1 1346 9.595 3.603 10.284 0.6647 0.6326 -1.0004 14924TIP3 H2 1347 9.669 3.573 10.413 1.7316 1.1146 -1.4846 14925TIP3 OH2 1348 6.749 6.999 13.007 0.2862 0.1182 -0.4108 14925TIP3 H1 1349 6.798 6.941 12.949 1.5752 0.1260 0.6158 14925TIP3 H2 1350 6.740 6.948 13.088 0.9211 1.1129 0.3035 14926TIP3 OH2 1351 0.976 10.246 11.921 0.3284 0.2600 0.3061 14926TIP3 H1 1352 0.920 10.302 11.867 -1.0419 -0.7384 0.6405 14926TIP3 H2 1353 0.921 10.221 11.995 1.0258 -1.1969 0.3717 14927TIP3 OH2 1354 10.207 11.273 9.370 0.1643 0.4367 0.2167 14927TIP3 H1 1355 10.303 11.275 9.366 0.1686 0.2756 0.2289 14927TIP3 H2 1356 10.186 11.266 9.463 0.1795 -1.3206 0.1061 14928TIP3 OH2 1357 6.707 5.938 2.122 -0.6125 0.1389 0.7502 14928TIP3 H1 1358 6.737 6.029 2.112 0.6535 -0.3172 0.0831 14928TIP3 H2 1359 6.623 5.935 2.077 0.1345 0.6049 -0.7391 14929TIP3 OH2 1360 8.482 3.275 1.468 0.5161 0.7658 -0.5609 14929TIP3 H1 1361 8.427 3.352 1.484 -0.4104 -0.0791 0.4905 14929TIP3 H2 1362 8.563 3.293 1.515 0.0953 0.8748 0.1319 14930TIP3 OH2 1363 5.694 5.324 2.715 0.2291 -0.3288 -0.0254 14930TIP3 H1 1364 5.695 5.376 2.634 2.0475 -0.0338 0.1575 14930TIP3 H2 1365 5.602 5.327 2.743 0.1125 2.2622 -0.3776 14931TIP3 OH2 1366 5.543 1.912 13.339 -0.0333 -0.2904 -0.4198 14931TIP3 H1 1367 5.574 1.993 13.300 0.1964 0.2784 0.8996 14931TIP3 H2 1368 5.534 1.852 13.265 -0.0273 0.8664 -1.3955 14932TIP3 OH2 1369 8.186 10.022 13.054 -0.1055 -0.1931 -0.5584 14932TIP3 H1 1370 8.118 10.070 13.008 -0.0888 0.6866 0.3112 14932TIP3 H2 1371 8.144 9.993 13.135 0.7174 0.9196 0.2905 14933TIP3 OH2 1372 7.536 11.247 11.121 -0.5775 -0.5055 0.2572 14933TIP3 H1 1373 7.626 11.279 11.112 -1.1374 1.0850 -0.0001 14933TIP3 H2 1374 7.530 11.217 11.212 0.7987 -2.6807 -0.2782 14934TIP3 OH2 1375 3.377 10.879 3.902 0.8441 0.2780 -0.2481 14934TIP3 H1 1376 3.454 10.897 3.849 0.8550 1.1568 0.0438 14934TIP3 H2 1377 3.303 10.904 3.845 0.7418 -0.9623 -0.6846 14935TIP3 OH2 1378 7.561 7.759 10.757 -0.1281 -0.3414 -0.0981 14935TIP3 H1 1379 7.571 7.684 10.698 0.0133 -0.8881 0.5991 14935TIP3 H2 1380 7.633 7.818 10.733 -1.4746 0.6095 -2.0868 14936TIP3 OH2 1381 1.908 9.411 8.753 -0.1833 0.6195 -0.0991 14936TIP3 H1 1382 1.907 9.427 8.659 -0.5631 -0.4866 -0.2959 14936TIP3 H2 1383 1.846 9.340 8.766 0.3812 0.2853 0.8996 14937TIP3 OH2 1384 11.163 6.233 3.329 0.3163 0.7072 -0.7074 14937TIP3 H1 1385 11.111 6.153 3.321 -0.9047 1.3324 0.5778 14937TIP3 H2 1386 11.253 6.202 3.336 -0.2154 -0.6794 0.9359 14938TIP3 OH2 1387 9.144 2.011 12.657 -0.0014 -0.1176 -0.6565 14938TIP3 H1 1388 9.050 2.029 12.663 -0.1686 -0.9194 -0.7900 14938TIP3 H2 1389 9.173 2.012 12.749 -0.0117 0.7277 -0.6502 14939TIP3 OH2 1390 8.453 11.609 1.009 -0.0800 0.0978 0.1847 14939TIP3 H1 1391 8.527 11.626 0.951 0.2721 -0.9815 0.2890 14939TIP3 H2 1392 8.378 11.596 0.951 0.2647 -0.9454 -0.0547 14940TIP3 OH2 1393 3.170 6.279 13.211 0.0484 0.5349 -0.0027 14940TIP3 H1 1394 3.088 6.247 13.174 0.4565 1.3171 -1.6579 14940TIP3 H2 1395 3.218 6.315 13.137 2.5918 -1.2614 0.6390 14941TIP3 OH2 1396 1.353 2.988 11.300 0.2247 -0.0711 -0.2156 14941TIP3 H1 1397 1.429 2.939 11.270 0.0666 1.2240 -2.9918 14941TIP3 H2 1398 1.390 3.057 11.356 1.2516 0.9219 -2.0271 14942TIP3 OH2 1399 1.275 0.126 10.042 -0.6451 0.6696 0.3254 14942TIP3 H1 1400 1.293 0.177 10.122 1.0689 -0.1266 0.4956 14942TIP3 H2 1401 1.326 0.046 10.053 0.4062 0.9494 -2.0035 14943TIP3 OH2 1402 9.729 1.271 10.419 -0.0212 0.3695 -0.1501 14943TIP3 H1 1403 9.704 1.360 10.440 -0.1851 0.0143 1.2513 14943TIP3 H2 1404 9.821 1.276 10.394 -0.5296 1.1903 -2.0286 14944TIP3 OH2 1405 0.966 7.586 10.758 0.6820 0.3702 -0.4163 14944TIP3 H1 1406 0.996 7.610 10.670 0.6474 0.3248 -0.4409 14944TIP3 H2 1407 0.964 7.669 10.806 1.7045 0.2473 -0.1474 14945TIP3 OH2 1408 3.335 6.029 9.433 -0.0800 0.2680 0.9669 14945TIP3 H1 1409 3.343 6.110 9.484 0.2438 0.4791 0.5861 14945TIP3 H2 1410 3.420 6.018 9.391 -0.2052 -0.1324 0.8090 14946TIP3 OH2 1411 9.844 9.124 8.861 0.1140 -0.2122 0.5900 14946TIP3 H1 1412 9.793 9.169 8.928 0.9643 -1.5114 2.1734 14946TIP3 H2 1413 9.789 9.051 8.833 -0.0326 0.0360 0.2195 14947TIP3 OH2 1414 3.189 0.501 12.233 0.0308 -0.5022 -0.1894 14947TIP3 H1 1415 3.168 0.421 12.282 -0.6894 0.1306 0.5794 14947TIP3 H2 1416 3.277 0.526 12.264 0.0269 -0.7030 -0.0158 14948TIP3 OH2 1417 9.761 3.767 11.779 -0.1307 0.3444 -0.3617 14948TIP3 H1 1418 9.835 3.743 11.724 1.7034 -2.4140 2.9733 14948TIP3 H2 1419 9.796 3.832 11.840 -0.7682 -0.1092 0.5060 14949TIP3 OH2 1420 2.500 10.649 4.307 -0.0378 -0.1057 -0.9616 14949TIP3 H1 1421 2.436 10.715 4.334 1.1433 0.5411 0.3548 14949TIP3 H2 1422 2.458 10.565 4.328 -0.6466 0.2919 -0.5493 14950TIP3 OH2 1423 10.426 4.733 2.199 -0.1214 -0.8322 0.1784 14950TIP3 H1 1424 10.346 4.692 2.165 -1.5746 1.5281 0.5241 14950TIP3 H2 1425 10.415 4.731 2.294 0.8800 -1.6666 0.2856 14951TIP3 OH2 1426 6.438 7.742 10.238 0.1020 0.5184 0.5277 14951TIP3 H1 1427 6.352 7.780 10.217 0.7085 0.1013 -3.6291 14951TIP3 H2 1428 6.495 7.818 10.252 -0.3145 0.9025 0.1710 14952TIP3 OH2 1429 9.048 0.775 10.916 -0.5421 0.0610 0.2507 14952TIP3 H1 1430 8.962 0.738 10.938 -0.9687 -1.0005 -2.7541 14952TIP3 H2 1431 9.101 0.699 10.893 0.8648 0.8082 0.9174 14953TIP3 OH2 1432 0.179 10.729 4.123 0.2674 -0.4179 0.3328 14953TIP3 H1 1433 0.096 10.693 4.155 -0.4594 0.6863 -0.2498 14953TIP3 H2 1434 0.222 10.762 4.202 -1.0574 1.3716 0.3679 14954TIP3 OH2 1435 3.566 2.624 10.519 -0.0426 0.1107 -1.1386 14954TIP3 H1 1436 3.592 2.589 10.434 -1.0349 0.8756 -1.7780 14954TIP3 H2 1437 3.584 2.717 10.513 1.7225 -0.0921 0.2249 14955TIP3 OH2 1438 11.369 8.300 12.622 0.0699 0.5256 0.0529 14955TIP3 H1 1439 11.297 8.351 12.659 -0.1518 0.1054 0.2112 14955TIP3 H2 1440 11.447 8.352 12.639 -0.0842 0.5452 0.7088 14956TIP3 OH2 1441 4.000 2.984 12.924 0.8230 -0.5824 0.4812 14956TIP3 H1 1442 4.054 2.949 12.995 0.4748 -2.1496 0.0115 14956TIP3 H2 1443 3.956 3.060 12.963 1.1911 -0.9713 1.7219 14957TIP3 OH2 1444 0.791 1.309 1.894 0.4985 -0.0319 -0.0386 14957TIP3 H1 1445 0.740 1.243 1.845 1.0870 -1.0545 0.6970 14957TIP3 H2 1446 0.812 1.376 1.828 -1.0427 -0.0116 -0.5557 14958TIP3 OH2 1447 8.499 10.992 9.788 0.3547 0.1287 0.5607 14958TIP3 H1 1448 8.471 11.002 9.697 -1.0415 0.0197 0.9593 14958TIP3 H2 1449 8.576 10.936 9.783 -0.3531 -0.7889 -0.4747 14959TIP3 OH2 1450 0.914 5.662 10.764 0.2319 -0.0114 -0.0976 14959TIP3 H1 1451 0.968 5.604 10.711 2.5254 0.5312 1.5128 14959TIP3 H2 1452 0.825 5.629 10.752 1.0764 -1.9213 -1.6253 14960TIP3 OH2 1453 6.816 8.381 10.163 0.1245 -0.0172 -0.0407 14960TIP3 H1 1454 6.831 8.450 10.227 0.4472 0.2433 -0.3912 14960TIP3 H2 1455 6.738 8.408 10.115 0.8336 0.6340 -0.8625 14961TIP3 OH2 1456 9.341 8.214 10.244 0.0136 0.5246 0.0582 14961TIP3 H1 1457 9.324 8.214 10.338 2.4662 -0.9274 0.6002 14961TIP3 H2 1458 9.401 8.287 10.231 1.8265 -0.8854 0.1600 14962TIP3 OH2 1459 9.433 4.589 11.760 -0.5903 -0.4462 -0.5504 14962TIP3 H1 1460 9.403 4.545 11.840 0.0120 -0.4455 -0.3197 14962TIP3 H2 1461 9.421 4.523 11.691 2.9037 -2.0868 0.2075 14963TIP3 OH2 1462 7.459 7.922 10.368 0.1605 -0.2848 -0.0319 14963TIP3 H1 1463 7.390 7.877 10.416 -0.9134 -0.0212 -1.2868 14963TIP3 H2 1464 7.540 7.884 10.401 -0.4869 0.2456 2.3622 14964TIP3 OH2 1465 8.501 2.719 9.613 -0.1942 0.3869 -0.0498 14964TIP3 H1 1466 8.512 2.625 9.628 1.4926 0.7254 1.1836 14964TIP3 H2 1467 8.482 2.754 9.700 1.1936 1.3993 -0.1154 14965TIP3 OH2 1468 10.677 9.977 11.018 0.0959 0.8875 0.4571 14965TIP3 H1 1469 10.599 10.031 11.011 -1.0703 -0.5678 1.5596 14965TIP3 H2 1470 10.677 9.946 11.108 2.4592 1.5292 0.7592 14966TIP3 OH2 1471 10.917 8.077 1.420 0.0235 -0.2560 0.7053 14966TIP3 H1 1472 10.961 8.103 1.501 -0.6265 -0.3591 1.0967 14966TIP3 H2 1473 10.984 8.029 1.371 0.7702 0.8159 0.6483 14967TIP3 OH2 1474 0.872 10.693 11.417 -0.9098 -0.5552 0.9694 14967TIP3 H1 1475 0.922 10.683 11.498 -0.2639 1.5928 0.8840 14967TIP3 H2 1476 0.936 10.680 11.347 -0.4893 1.7463 0.8593 14968TIP3 OH2 1477 9.251 1.632 10.133 0.4909 0.2591 -0.4046 14968TIP3 H1 1478 9.165 1.666 10.109 0.5367 0.0856 -0.8172 14968TIP3 H2 1479 9.275 1.681 10.212 1.2139 2.2714 -1.8006 14969TIP3 OH2 1480 6.303 2.839 11.366 0.2181 -0.2058 0.2721 14969TIP3 H1 1481 6.260 2.798 11.441 -1.4101 -1.5131 -1.2718 14969TIP3 H2 1482 6.395 2.816 11.376 0.0686 -0.2140 1.9400 14970TIP3 OH2 1483 9.262 0.613 3.980 0.7434 0.6775 -0.0866 14970TIP3 H1 1484 9.322 0.543 4.007 -1.5921 -0.6147 2.1507 14970TIP3 H2 1485 9.252 0.668 4.058 -0.1881 1.4621 -0.7283 14971TIP3 OH2 1486 8.189 10.583 8.724 0.5860 0.2578 0.3874 14971TIP3 H1 1487 8.117 10.601 8.664 1.5934 -0.9577 -1.2537 14971TIP3 H2 1488 8.268 10.603 8.674 1.4477 0.9583 1.9329 14972TIP3 OH2 1489 4.423 9.504 9.448 -0.3047 0.4168 -0.7634 14972TIP3 H1 1490 4.457 9.495 9.537 -0.5798 -0.7920 -0.7576 14972TIP3 H2 1491 4.427 9.597 9.430 1.4548 0.4983 -0.1634 14973TIP3 OH2 1492 2.056 7.655 13.396 0.1813 0.0418 0.9060 14973TIP3 H1 1493 2.115 7.591 13.356 0.0747 0.3007 0.3184 14973TIP3 H2 1494 2.022 7.612 13.474 0.0965 -0.6227 0.5095 14974TIP3 OH2 1495 7.570 10.837 9.607 -0.2285 0.3565 0.3492 14974TIP3 H1 1496 7.545 10.835 9.515 -0.7337 0.6573 0.4749 14974TIP3 H2 1497 7.662 10.863 9.606 -0.1187 -0.0284 -0.0858 14975TIP3 OH2 1498 8.485 10.583 8.823 0.3523 -0.0998 0.0586 14975TIP3 H1 1499 8.449 10.610 8.738 1.6772 -0.6597 -0.7080 14975TIP3 H2 1500 8.408 10.559 8.874 -0.7859 3.1124 0.1250 14976TIP3 OH2 1501 7.219 7.466 11.388 -0.2280 0.2933 0.2528 14976TIP3 H1 1502 7.241 7.430 11.474 2.4753 -0.5959 -0.7038 14976TIP3 H2 1503 7.253 7.556 11.390 0.9742 -0.1209 -0.2271 14977TIP3 OH2 1504 9.803 10.875 10.010 -0.1641 0.1189 -0.2457 14977TIP3 H1 1505 9.870 10.940 10.028 -0.7377 0.2720 1.5983 14977TIP3 H2 1506 9.746 10.915 9.944 1.5145 -0.0264 -1.8385 14978TIP3 OH2 1507 9.529 3.892 12.488 0.6760 -0.0527 -0.0181 14978TIP3 H1 1508 9.598 3.957 12.497 -0.6061 1.2985 0.5973 14978TIP3 H2 1509 9.533 3.841 12.569 -0.1302 1.1853 0.8487 14979TIP3 OH2 1510 6.955 9.226 8.739 0.9978 -0.1448 -0.2282 14979TIP3 H1 1511 7.051 9.225 8.738 0.9911 -0.7701 -0.5533 14979TIP3 H2 1512 6.930 9.135 8.757 0.4562 -0.3396 -1.8614 14980TIP3 OH2 1513 2.960 9.328 9.339 -0.3653 -0.1297 0.7271 14980TIP3 H1 1514 2.903 9.286 9.405 0.7563 -0.3354 1.6029 14980TIP3 H2 1515 3.022 9.259 9.314 0.0838 0.3531 0.4945 14981TIP3 OH2 1516 7.066 8.557 9.928 -0.1930 -0.4261 -0.3121 14981TIP3 H1 1517 7.043 8.639 9.883 -1.6349 -1.5393 -1.7042 14981TIP3 H2 1518 7.120 8.509 9.866 -1.8900 -1.8230 -0.7743 14982TIP3 OH2 1519 2.112 5.151 9.087 -0.7355 0.1109 -0.0227 14982TIP3 H1 1520 2.066 5.143 9.170 -0.9843 -0.4875 -0.2183 14982TIP3 H2 1521 2.042 5.166 9.023 -0.8766 -2.6324 -0.6055 14983TIP3 OH2 1522 7.138 3.701 13.250 0.1855 0.5207 -0.0546 14983TIP3 H1 1523 7.168 3.780 13.206 -1.1566 1.3569 0.4689 14983TIP3 H2 1524 7.106 3.645 13.180 3.1747 -0.5888 -0.6873 14984TIP3 OH2 1525 1.617 8.675 4.020 0.0625 0.9151 0.5831 14984TIP3 H1 1526 1.561 8.698 4.094 -1.1141 0.1249 -0.0199 14984TIP3 H2 1527 1.582 8.592 3.989 1.5690 0.4227 0.1429 14985TIP3 OH2 1528 9.979 3.401 10.659 0.5339 -0.3393 0.1431 14985TIP3 H1 1529 10.029 3.396 10.740 -0.4766 -0.5069 0.7807 14985TIP3 H2 1530 10.041 3.433 10.593 2.0112 -2.4332 0.4281 14986TIP3 OH2 1531 2.521 10.052 9.294 -0.1660 0.3098 -0.3497 14986TIP3 H1 1532 2.540 10.140 9.326 1.7353 -0.3145 0.3902 14986TIP3 H2 1533 2.535 10.058 9.200 0.5262 0.6752 -0.2329 14987TIP3 OH2 1534 9.271 6.241 2.722 -0.3195 0.2207 0.0711 14987TIP3 H1 1535 9.265 6.158 2.770 -1.2052 0.1196 -0.1943 14987TIP3 H2 1536 9.277 6.215 2.630 0.3561 0.4368 0.0503 14988TIP3 OH2 1537 2.269 9.384 11.329 -0.0321 0.3837 -0.7655 14988TIP3 H1 1538 2.338 9.451 11.332 0.1949 0.1173 0.6181 14988TIP3 H2 1539 2.251 9.373 11.236 1.9222 0.3343 -1.1878 14989TIP3 OH2 1540 5.465 10.613 2.974 0.3188 0.1619 0.1723 14989TIP3 H1 1541 5.410 10.613 2.896 1.0699 -0.9731 -0.3969 14989TIP3 H2 1542 5.411 10.651 3.043 -1.1969 -1.0154 -0.3368 14990TIP3 OH2 1543 4.654 5.502 9.509 -0.0314 0.4485 -0.1260 14990TIP3 H1 1544 4.568 5.517 9.471 0.2026 0.0009 -0.8575 14990TIP3 H2 1545 4.711 5.485 9.434 0.5801 0.2008 0.3815 14991TIP3 OH2 1546 10.870 11.541 5.159 0.2572 -0.1737 0.1991 14991TIP3 H1 1547 10.925 11.465 5.180 0.6941 0.4595 1.4031 14991TIP3 H2 1548 10.926 11.598 5.107 -0.1012 -0.6898 -0.7890 14992TIP3 OH2 1549 7.501 5.771 13.152 -0.1811 -0.3462 -0.3221 14992TIP3 H1 1550 7.464 5.730 13.074 -3.6194 1.1510 0.3564 14992TIP3 H2 1551 7.567 5.832 13.119 -0.2606 -1.0543 -1.8663 14993TIP3 OH2 1552 0.423 4.538 13.165 0.7509 0.3484 -0.2716 14993TIP3 H1 1553 0.373 4.465 13.128 0.4386 0.0176 0.7799 14993TIP3 H2 1554 0.366 4.574 13.233 0.7572 1.7978 -0.9888 14994TIP3 OH2 1555 4.083 1.428 8.444 -0.4943 0.0508 -0.5733 14994TIP3 H1 1556 4.025 1.356 8.469 -1.1753 0.1644 -1.7881 14994TIP3 H2 1557 4.171 1.388 8.445 -0.5578 -0.1447 1.1592 14995TIP3 OH2 1558 2.210 6.314 10.620 0.8674 0.2261 0.0368 14995TIP3 H1 1559 2.191 6.229 10.658 1.4007 0.6840 1.3732 14995TIP3 H2 1560 2.242 6.367 10.693 -1.1311 2.1265 -0.3662 14996TIP3 OH2 1561 9.537 3.759 12.724 -0.4034 -0.3313 0.1089 14996TIP3 H1 1562 9.596 3.693 12.761 -0.7418 0.1983 1.6855 14996TIP3 H2 1563 9.454 3.744 12.769 -0.3983 1.3653 0.7607 14997TIP3 OH2 1564 7.679 7.019 12.496 0.8636 -0.4552 0.8772 14997TIP3 H1 1565 7.626 7.098 12.508 2.1312 0.5836 -0.0516 14997TIP3 H2 1566 7.619 6.954 12.460 0.1951 0.6413 -0.0363 14998TIP3 OH2 1567 9.760 9.227 10.534 -0.1030 -0.1939 -0.0182 14998TIP3 H1 1568 9.776 9.267 10.449 -0.1952 0.0816 0.0934 14998TIP3 H2 1569 9.694 9.160 10.517 1.7338 -1.9252 -0.6422 14999TIP3 OH2 1570 8.755 8.067 9.930 0.0647 -0.0122 -0.2364 14999TIP3 H1 1571 8.764 8.098 10.020 0.1608 -2.9027 0.8647 14999TIP3 H2 1572 8.837 8.093 9.887 0.7546 -0.0613 1.0201 15000TIP3 OH2 1573 11.427 9.118 10.781 -0.4142 0.2604 0.8366 15000TIP3 H1 1574 11.417 9.191 10.842 0.4279 0.9719 0.1411 15000TIP3 H2 1575 11.465 9.157 10.703 1.0548 -1.0863 0.8265 15001TIP3 OH2 1576 4.544 6.296 9.285 -0.5688 -0.9342 0.6014 15001TIP3 H1 1577 4.542 6.240 9.207 -2.0270 0.1206 -0.1828 15001TIP3 H2 1578 4.454 6.292 9.319 -0.2335 -0.4750 1.5709 15002TIP3 OH2 1579 6.874 6.662 9.340 0.0674 0.4176 0.1992 15002TIP3 H1 1580 6.835 6.636 9.423 0.2370 0.1715 0.2025 15002TIP3 H2 1581 6.895 6.755 9.351 -1.5217 0.8620 -0.1872 15003TIP3 OH2 1582 2.418 3.059 0.661 0.0059 -0.0491 -0.0130 15003TIP3 H1 1583 2.413 3.059 0.565 0.7551 0.3234 -0.0631 15003TIP3 H2 1584 2.459 2.974 0.682 -0.9611 -0.5106 0.0356 15004TIP3 OH2 1585 8.672 8.815 12.669 -0.2986 -0.1651 -0.6806 15004TIP3 H1 1586 8.758 8.838 12.706 -0.3346 -2.1056 0.7878 15004TIP3 H2 1587 8.610 8.844 12.735 -0.7614 0.7564 -1.5039 15005TIP3 OH2 1588 7.553 6.262 4.441 0.3005 -1.0776 1.1141 15005TIP3 H1 1589 7.534 6.299 4.528 -0.4327 -1.3821 1.0902 15005TIP3 H2 1590 7.525 6.171 4.447 -0.3380 -0.9432 0.3724 15006TIP3 OH2 1591 9.763 8.301 10.751 -0.1016 0.0759 -0.0357 15006TIP3 H1 1592 9.688 8.350 10.715 -0.8663 0.1086 1.5420 15006TIP3 H2 1593 9.840 8.348 10.717 -0.7836 0.4889 -1.0855 15007TIP3 OH2 1594 0.520 10.319 9.752 -0.0680 0.0614 0.1953 15007TIP3 H1 1595 0.602 10.354 9.718 -0.2144 -0.9703 -1.2741 15007TIP3 H2 1596 0.544 10.279 9.836 0.9670 -0.3621 -0.2887 15008TIP3 OH2 1597 2.106 5.841 10.678 -0.1467 0.0808 -0.6547 15008TIP3 H1 1598 2.078 5.840 10.586 1.8451 1.5653 -1.3466 15008TIP3 H2 1599 2.124 5.933 10.696 -0.8356 -0.1431 1.3598 15009TIP3 OH2 1600 9.326 3.172 9.795 -0.1295 -0.6642 0.2969 15009TIP3 H1 1601 9.407 3.215 9.767 -0.4553 -0.5295 -0.4775 15009TIP3 H2 1602 9.298 3.221 9.872 -0.7655 0.8921 -0.8621 15010TIP3 OH2 1603 8.878 1.480 9.446 -0.2176 0.4845 0.7032 15010TIP3 H1 1604 8.938 1.475 9.520 -0.8526 0.9351 1.2570 15010TIP3 H2 1605 8.791 1.474 9.485 -0.5752 -3.3273 -0.2852 15011TIP3 OH2 1606 4.193 8.867 9.895 0.0476 0.3657 -0.9197 15011TIP3 H1 1607 4.195 8.773 9.878 -1.5934 0.1747 -0.2561 15011TIP3 H2 1608 4.282 8.897 9.878 1.0791 -1.6189 0.7025 15012TIP3 OH2 1609 1.814 5.248 12.497 -0.6349 -0.1234 0.2167 15012TIP3 H1 1610 1.861 5.329 12.519 -1.1326 0.3960 -0.5770 15012TIP3 H2 1611 1.853 5.221 12.414 -0.8188 -0.4286 0.2331 15013TIP3 OH2 1612 9.605 9.289 11.214 -0.0399 -0.3948 0.2975 15013TIP3 H1 1613 9.608 9.197 11.241 1.7114 -0.2802 0.6510 15013TIP3 H2 1614 9.690 9.304 11.173 -1.0578 0.5558 -1.6096 15014TIP3 OH2 1615 6.414 10.699 9.850 -0.3365 -0.0776 -0.0242 15014TIP3 H1 1616 6.401 10.685 9.944 0.6164 0.5097 0.2135 15014TIP3 H2 1617 6.437 10.792 9.843 -0.9822 0.0308 -0.9134 15015TIP3 OH2 1618 7.341 8.502 3.565 0.3811 0.4219 0.2589 15015TIP3 H1 1619 7.281 8.547 3.505 1.3553 -0.3482 -1.3596 15015TIP3 H2 1620 7.288 8.431 3.602 0.1806 -0.0706 -0.9255 15016TIP3 OH2 1621 11.614 6.166 1.537 -0.5296 -0.1572 0.0334 15016TIP3 H1 1622 11.624 6.250 1.490 2.1869 0.4497 1.5157 15016TIP3 H2 1623 11.531 6.175 1.583 -1.5893 0.6047 -1.8858 15017TIP3 OH2 1624 0.230 5.490 10.090 0.2271 -0.3160 -0.4180 15017TIP3 H1 1625 0.302 5.552 10.086 -0.1551 0.2067 0.5293 15017TIP3 H2 1626 0.229 5.460 10.181 -0.8245 -0.2208 -0.3891 15018TIP3 OH2 1627 1.476 7.308 11.544 0.4823 -0.0640 0.8604 15018TIP3 H1 1628 1.516 7.372 11.487 -0.2241 -0.2625 0.1218 15018TIP3 H2 1629 1.388 7.294 11.507 0.5525 -1.3075 1.1086 15019TIP3 OH2 1630 9.340 9.178 11.513 -0.5700 0.1067 -0.7734 15019TIP3 H1 1631 9.262 9.200 11.564 0.1534 -1.1673 1.0132 15019TIP3 H2 1632 9.412 9.219 11.561 0.0631 -0.4424 -1.2330 15020TIP3 OH2 1633 0.492 8.643 1.677 -0.1186 0.1817 -0.0274 15020TIP3 H1 1634 0.575 8.664 1.635 -0.2952 0.7853 -0.0862 15020TIP3 H2 1635 0.493 8.548 1.686 0.9376 0.2489 0.7345 15021TIP3 OH2 1636 9.163 1.803 10.815 -0.1917 0.0647 0.6430 15021TIP3 H1 1637 9.104 1.854 10.760 1.4335 0.6136 -0.6703 15021TIP3 H2 1638 9.156 1.713 10.782 0.0767 0.2190 0.1631 15022TIP3 OH2 1639 10.571 1.347 9.892 0.4416 0.3244 0.5132 15022TIP3 H1 1640 10.582 1.328 9.799 2.9706 0.7084 0.6725 15022TIP3 H2 1641 10.582 1.263 9.935 -1.7777 -0.0477 0.4671 15023TIP3 OH2 1642 8.922 7.716 9.031 -0.0989 -0.1622 0.3163 15023TIP3 H1 1643 8.953 7.657 8.963 1.3902 -0.2049 1.0043 15023TIP3 H2 1644 8.997 7.729 9.088 -1.1641 0.2659 1.6869 15024TIP3 OH2 1645 0.384 7.051 2.613 0.5049 -0.1487 0.4569 15024TIP3 H1 1646 0.436 6.992 2.669 0.6951 -0.3269 0.0966 15024TIP3 H2 1647 0.439 7.128 2.602 -0.6087 1.0519 2.6984 15025TIP3 OH2 1648 7.889 10.501 12.305 -0.7314 0.3146 -0.3502 15025TIP3 H1 1649 7.875 10.422 12.357 0.9474 -0.4054 -0.9247 15025TIP3 H2 1650 7.929 10.563 12.366 -3.1508 1.2051 0.4221 15026TIP3 OH2 1651 2.308 3.319 12.650 0.0203 -0.7192 0.5590 15026TIP3 H1 1652 2.273 3.377 12.582 0.5639 -1.2932 -0.2304 15026TIP3 H2 1653 2.278 3.358 12.732 -1.0843 -0.2939 -0.0231 15027TIP3 OH2 1654 4.141 1.200 10.090 -0.3254 -0.1661 0.3228 15027TIP3 H1 1655 4.057 1.159 10.111 -0.0358 -0.7884 0.2762 15027TIP3 H2 1656 4.123 1.251 10.011 -0.7477 -0.0076 0.5168 15028TIP3 OH2 1657 9.781 0.728 9.916 0.9052 0.4073 0.2361 15028TIP3 H1 1658 9.790 0.642 9.876 0.3035 0.6190 -0.3843 15028TIP3 H2 1659 9.689 0.751 9.903 1.2020 1.4195 -0.2203 15029TIP3 OH2 1660 8.008 6.643 12.998 -0.6194 -1.0674 0.3584 15029TIP3 H1 1661 7.929 6.675 12.954 0.5819 -0.2903 -1.3498 15029TIP3 H2 1662 8.075 6.708 12.976 0.6344 -1.9787 1.3364 15030TIP3 OH2 1663 1.661 9.584 2.234 0.1210 -0.1519 0.3220 15030TIP3 H1 1664 1.578 9.608 2.275 -0.2255 0.5853 -0.7627 15030TIP3 H2 1665 1.688 9.504 2.278 -1.6111 -0.8866 0.1110 15031TIP3 OH2 1666 10.251 6.322 12.443 0.2482 0.5723 0.4360 15031TIP3 H1 1667 10.335 6.348 12.405 0.3541 -0.4295 -0.0225 15031TIP3 H2 1668 10.245 6.373 12.524 -0.5871 3.8200 -1.4674 15032TIP3 OH2 1669 10.229 2.276 10.715 -0.4427 -0.5279 0.2922 15032TIP3 H1 1670 10.243 2.182 10.710 0.0999 -0.3816 -1.6819 15032TIP3 H2 1671 10.220 2.304 10.624 -3.6837 0.9172 0.9333 15033TIP3 OH2 1672 7.928 5.519 11.551 0.0158 -0.3132 -0.7619 15033TIP3 H1 1673 7.957 5.601 11.591 1.4409 -0.7359 -0.8549 15033TIP3 H2 1674 7.986 5.452 11.589 0.4872 -0.9184 -2.4415 15034TIP3 OH2 1675 7.686 3.026 9.247 0.4374 0.3855 0.1490 15034TIP3 H1 1676 7.702 3.013 9.340 1.1028 -1.2387 -0.1559 15034TIP3 H2 1677 7.766 2.993 9.204 -0.8690 -1.3323 -1.0941 15035TIP3 OH2 1678 9.350 6.486 11.618 -0.4929 -0.2870 -0.1323 15035TIP3 H1 1679 9.353 6.416 11.552 0.0687 -0.2636 -0.1413 15035TIP3 H2 1680 9.384 6.563 11.572 -1.5636 0.1176 -0.2628 15036TIP3 OH2 1681 5.929 3.319 11.684 -0.0544 -0.2144 0.5500 15036TIP3 H1 1682 6.018 3.355 11.682 -0.0802 -0.1691 0.1800 15036TIP3 H2 1683 5.893 3.340 11.598 -0.6852 0.4144 0.9668 15037TIP3 OH2 1684 0.618 6.479 11.856 -0.0581 -0.3416 0.2548 15037TIP3 H1 1685 0.644 6.571 11.849 -1.3964 0.0022 -0.5349 15037TIP3 H2 1686 0.615 6.448 11.766 -0.6933 -0.8301 0.4362 15038TIP3 OH2 1687 9.019 4.574 13.442 0.1500 0.4215 0.2399 15038TIP3 H1 1688 9.048 4.492 13.482 0.7656 0.0449 -0.9304 15038TIP3 H2 1689 9.009 4.553 13.349 -1.4890 1.2072 0.2147 15039TIP3 OH2 1690 8.674 6.294 13.061 0.0779 0.4009 0.1727 15039TIP3 H1 1691 8.703 6.297 12.969 0.2420 1.9406 0.2454 15039TIP3 H2 1692 8.600 6.355 13.064 0.0081 0.2760 1.0503 15040TIP3 OH2 1693 6.663 9.138 12.435 -0.1877 0.2221 0.3393 15040TIP3 H1 1694 6.640 9.054 12.395 -2.2764 0.7113 0.3998 15040TIP3 H2 1695 6.752 9.126 12.465 1.0454 -0.6645 -3.1432 15041TIP3 OH2 1696 3.520 6.611 0.052 -0.6416 0.2205 -0.0395 15041TIP3 H1 1697 3.458 6.538 0.053 0.7461 -1.2115 -3.1951 15041TIP3 H2 1698 3.472 6.684 0.090 -2.9419 -1.7181 1.0444 15042TIP3 OH2 1699 6.866 5.746 11.339 0.4173 0.2295 0.0224 15042TIP3 H1 1700 6.853 5.671 11.281 1.8048 -0.4348 0.5272 15042TIP3 H2 1701 6.952 5.780 11.315 0.6990 0.3819 1.2038 15043TIP3 OH2 1702 4.793 10.087 4.698 -0.5324 0.0434 -0.0828 15043TIP3 H1 1703 4.795 10.003 4.653 -2.3610 -1.2390 2.0043 15043TIP3 H2 1704 4.727 10.138 4.652 -0.6244 -0.3169 -0.3513 15044TIP3 OH2 1705 4.130 11.562 12.329 -0.3796 -1.2409 -0.1460 15044TIP3 H1 1706 4.174 11.580 12.246 -1.2376 0.3321 -0.3008 15044TIP3 H2 1707 4.184 11.604 12.395 -1.4499 0.5094 -0.3144 15045TIP3 OH2 1708 11.222 2.861 3.041 0.2734 -0.2041 0.8203 15045TIP3 H1 1709 11.286 2.816 3.097 0.9355 0.1476 0.3517 15045TIP3 H2 1710 11.261 2.947 3.024 -0.8320 0.4505 1.4387 15046TIP3 OH2 1711 5.188 8.529 9.696 -0.0644 0.1090 -0.4072 15046TIP3 H1 1712 5.195 8.476 9.776 1.1586 1.2532 0.2894 15046TIP3 H2 1713 5.277 8.536 9.664 -0.2872 1.1964 -0.8412 15047TIP3 OH2 1714 2.282 3.238 11.581 -0.1799 0.5860 0.1782 15047TIP3 H1 1715 2.297 3.145 11.600 -1.1230 0.4294 0.2299 15047TIP3 H2 1716 2.359 3.265 11.531 -0.2131 -0.4099 -0.4511 15048TIP3 OH2 1717 1.402 10.609 3.553 0.0457 0.6456 0.1443 15048TIP3 H1 1718 1.361 10.527 3.580 -1.0893 1.4816 1.0552 15048TIP3 H2 1719 1.472 10.583 3.493 0.4895 -1.0494 1.3525 15049TIP3 OH2 1720 2.953 1.499 11.531 -0.2645 -0.5032 -0.1326 15049TIP3 H1 1721 2.990 1.474 11.616 -0.4403 -1.1432 -0.2386 15049TIP3 H2 1722 3.026 1.538 11.484 0.0158 -0.8097 0.0439 15050TIP3 OH2 1723 10.465 3.604 9.954 -0.7289 0.8248 -0.1518 15050TIP3 H1 1724 10.389 3.662 9.961 -1.5438 -0.0969 -1.0150 15050TIP3 H2 1725 10.450 3.556 9.873 0.5503 0.2814 -0.0774 15051TIP3 OH2 1726 8.764 10.364 9.433 -0.0318 -0.1459 0.2907 15051TIP3 H1 1727 8.738 10.452 9.459 0.1321 0.7011 -2.1622 15051TIP3 H2 1728 8.860 10.367 9.430 0.0109 -0.6501 0.9103 15052TIP3 OH2 1729 6.734 0.509 1.386 0.1974 -0.3415 0.0193 15052TIP3 H1 1730 6.655 0.483 1.432 0.1546 -0.3965 -0.0842 15052TIP3 H2 1731 6.799 0.443 1.411 0.5773 0.4426 1.1377 15053TIP3 OH2 1732 2.723 7.859 1.022 -0.3057 -0.4989 0.3285 15053TIP3 H1 1733 2.716 7.814 0.938 -0.1915 2.0297 -1.1575 15053TIP3 H2 1734 2.709 7.952 1.001 0.5801 0.3494 2.9878 15054TIP3 OH2 1735 0.355 7.759 3.375 0.5875 -0.6959 0.5382 15054TIP3 H1 1736 0.412 7.829 3.406 -0.8071 1.7009 -1.8298 15054TIP3 H2 1737 0.281 7.758 3.436 0.3615 0.3226 0.2985 15055TIP3 OH2 1738 9.183 6.538 9.221 -0.2008 0.3125 0.2628 15055TIP3 H1 1739 9.130 6.507 9.147 -0.5980 1.5777 -0.0079 15055TIP3 H2 1740 9.120 6.578 9.281 0.2697 0.4583 0.6695 15056TIP3 OH2 1741 0.710 9.566 9.669 -0.0889 0.2879 -0.1762 15056TIP3 H1 1742 0.664 9.531 9.746 0.3691 1.6737 0.7700 15056TIP3 H2 1743 0.735 9.489 9.619 -0.0417 -0.6883 1.2831 15057TIP3 OH2 1744 9.159 9.106 10.188 -0.0806 -0.1351 0.4467 15057TIP3 H1 1745 9.177 9.195 10.158 1.5226 -0.8508 -0.8263 15057TIP3 H2 1746 9.235 9.083 10.242 -0.7232 -0.5814 1.1911 15058TIP3 OH2 1747 7.788 6.607 11.577 -0.1504 -0.2356 0.3727 15058TIP3 H1 1748 7.840 6.575 11.651 -1.3599 0.7872 1.7150 15058TIP3 H2 1749 7.715 6.545 11.572 0.1743 -0.5690 -0.2736 15059TIP3 OH2 1750 8.178 6.612 8.739 -0.4897 0.5370 0.2820 15059TIP3 H1 1751 8.192 6.626 8.645 0.7995 0.2230 0.4046 15059TIP3 H2 1752 8.085 6.630 8.752 -0.5398 1.3096 -0.9239 15060TIP3 OH2 1753 10.258 7.625 12.604 0.0713 0.4708 0.3075 15060TIP3 H1 1754 10.264 7.613 12.699 -1.4773 0.8820 0.4952 15060TIP3 H2 1755 10.342 7.664 12.579 0.0619 1.4815 1.7088 15061TIP3 OH2 1756 0.310 11.367 13.616 0.3344 0.1554 0.4311 15061TIP3 H1 1757 0.358 11.296 13.573 -1.2338 -0.5198 -0.3066 15061TIP3 H2 1758 0.224 11.366 13.573 -0.1618 1.6469 1.3344 15062TIP3 OH2 1759 0.278 1.987 2.828 -0.0078 0.4781 -0.2715 15062TIP3 H1 1760 0.286 2.080 2.808 -0.9096 0.3517 -1.3121 15062TIP3 H2 1761 0.325 1.976 2.910 -1.1222 2.1206 0.6388 15063TIP3 OH2 1762 2.506 6.759 11.150 0.1672 0.2362 -0.3657 15063TIP3 H1 1763 2.526 6.795 11.064 1.0325 -0.8455 -0.6430 15063TIP3 H2 1764 2.592 6.749 11.192 -0.3096 2.4011 1.3553 15064TIP3 OH2 1765 0.270 3.402 11.981 0.3329 0.0573 -0.3081 15064TIP3 H1 1766 0.363 3.425 11.976 0.4842 -0.6785 -0.9932 15064TIP3 H2 1767 0.265 3.313 11.946 -0.4143 -0.5281 1.2036 15065TIP3 OH2 1768 3.434 9.476 2.192 0.3808 -0.2142 -0.2990 15065TIP3 H1 1769 3.523 9.498 2.218 0.8675 -2.4577 0.1415 15065TIP3 H2 1770 3.444 9.425 2.111 -0.4286 -0.8955 0.0053 15066TIP3 OH2 1771 7.032 4.265 3.900 0.1017 0.0970 0.2655 15066TIP3 H1 1772 7.068 4.279 3.813 -0.9670 -1.2587 -0.4446 15066TIP3 H2 1773 6.938 4.257 3.886 -0.0591 -0.3822 1.5007 15067TIP3 OH2 1774 5.569 2.324 1.569 -0.1688 0.5009 0.1105 15067TIP3 H1 1775 5.617 2.257 1.617 0.4305 0.7069 -0.1845 15067TIP3 H2 1776 5.514 2.366 1.634 1.0889 1.2038 0.7710 15068TIP3 OH2 1777 5.244 9.122 12.406 -0.3516 0.1124 0.4303 15068TIP3 H1 1778 5.171 9.165 12.451 -0.1040 0.9193 0.0805 15068TIP3 H2 1779 5.203 9.068 12.339 -0.5897 2.3530 -1.3390 15069TIP3 OH2 1780 6.649 6.791 8.598 0.0548 -0.4224 0.8628 15069TIP3 H1 1781 6.567 6.830 8.627 -0.1801 -0.8171 0.7323 15069TIP3 H2 1782 6.659 6.822 8.508 0.2384 -0.0780 0.9976 15070TIP3 OH2 1783 0.410 8.323 1.022 0.3802 -0.0769 -0.0743 15070TIP3 H1 1784 0.348 8.346 0.954 0.2058 -0.2760 0.0166 15070TIP3 H2 1785 0.486 8.379 1.006 -0.7872 2.0515 1.3387 15071TIP3 OH2 1786 5.781 7.603 5.170 -0.0187 0.4890 -0.3150 15071TIP3 H1 1787 5.829 7.536 5.121 0.3897 -1.7658 2.8448 15071TIP3 H2 1788 5.833 7.683 5.157 2.7080 -1.0698 0.1431 15072TIP3 OH2 1789 0.549 8.174 8.181 0.0125 0.4804 -0.1388 15072TIP3 H1 1790 0.566 8.265 8.204 -0.3924 0.6400 -0.4519 15072TIP3 H2 1791 0.484 8.145 8.245 0.5203 0.2514 0.2806 15073TIP3 OH2 1792 7.477 4.845 12.645 -0.0939 -0.1064 -0.1026 15073TIP3 H1 1793 7.419 4.874 12.715 1.5226 -2.9447 2.6561 15073TIP3 H2 1794 7.534 4.920 12.628 -1.2080 0.9909 0.8442 15074TIP3 OH2 1795 1.058 5.316 4.173 0.7980 0.0798 0.2242 15074TIP3 H1 1796 0.965 5.342 4.172 -0.1794 -2.8530 2.2481 15074TIP3 H2 1797 1.105 5.399 4.164 -1.9876 1.7126 -0.8233 15075TIP3 OH2 1798 5.627 10.594 12.972 0.2522 0.4352 -0.2251 15075TIP3 H1 1799 5.560 10.550 13.025 -0.4398 0.2629 -1.2086 15075TIP3 H2 1800 5.593 10.683 12.960 -0.5790 -0.0797 -1.9859 15076TIP3 OH2 1801 4.072 0.470 10.364 -0.1980 -0.5094 0.5212 15076TIP3 H1 1802 3.993 0.437 10.320 -0.8701 1.5449 0.0994 15076TIP3 H2 1803 4.094 0.401 10.427 -2.7700 -0.8194 1.1809 15077TIP3 OH2 1804 7.864 2.271 1.554 0.6447 0.1485 0.0641 15077TIP3 H1 1805 7.858 2.177 1.572 0.2812 0.0322 -0.6425 15077TIP3 H2 1806 7.888 2.277 1.462 -2.2258 0.7216 -0.7572 15078TIP3 OH2 1807 7.366 2.350 1.804 0.2759 -0.3458 -0.3379 15078TIP3 H1 1808 7.435 2.298 1.763 0.0784 -0.7245 -0.2009 15078TIP3 H2 1809 7.299 2.286 1.826 -0.3379 0.0790 -0.9186 15079TIP3 OH2 1810 6.311 7.436 9.264 -0.1187 0.1007 -0.0624 15079TIP3 H1 1811 6.262 7.380 9.205 -0.4414 2.9184 -2.7496 15079TIP3 H2 1812 6.403 7.424 9.237 0.4760 -2.6138 2.6728 15080TIP3 OH2 1813 2.532 6.488 11.187 0.1191 0.5704 0.3249 15080TIP3 H1 1814 2.534 6.581 11.162 3.3144 0.4595 -0.3764 15080TIP3 H2 1815 2.479 6.486 11.266 -0.6601 2.8635 -0.0451 15081TIP3 OH2 1816 11.106 8.618 11.145 -0.1403 -0.3700 -0.4654 15081TIP3 H1 1817 11.189 8.594 11.105 -0.4647 0.1628 -1.5002 15081TIP3 H2 1818 11.101 8.565 11.225 2.3333 1.3376 0.9632 15082TIP3 OH2 1819 9.716 10.057 0.975 -0.2236 0.1049 -0.2024 15082TIP3 H1 1820 9.729 10.000 1.052 0.7320 -1.4642 -1.4479 15082TIP3 H2 1821 9.769 10.016 0.906 -1.6755 1.0026 -1.9347 15083TIP3 OH2 1822 7.172 7.645 13.277 0.1524 -0.6167 0.2350 15083TIP3 H1 1823 7.193 7.717 13.336 0.4676 -0.5911 0.0933 15083TIP3 H2 1824 7.195 7.677 13.190 -1.8944 -0.0060 -0.1466 15084TIP3 OH2 1825 6.789 3.099 0.920 -0.5147 0.4581 0.3198 15084TIP3 H1 1826 6.745 3.030 0.969 -0.4091 0.9881 1.1735 15084TIP3 H2 1827 6.819 3.056 0.840 -1.2610 -0.2616 0.4125 15085TIP3 OH2 1828 10.404 10.900 11.145 -0.1008 -0.1209 -0.2876 15085TIP3 H1 1829 10.398 10.989 11.181 -0.3978 -0.2343 -0.0597 15085TIP3 H2 1830 10.492 10.871 11.169 1.1381 1.1680 -2.7987 15086TIP3 OH2 1831 5.787 3.839 2.412 -0.2861 -0.0135 -0.0646 15086TIP3 H1 1832 5.776 3.862 2.504 -0.2781 2.1300 -0.5514 15086TIP3 H2 1833 5.698 3.837 2.377 -0.2842 -0.7525 -0.0416 15087TIP3 OH2 1834 9.396 9.028 10.661 0.3554 0.3466 0.1906 15087TIP3 H1 1835 9.303 9.030 10.639 -0.1047 0.5771 1.9941 15087TIP3 H2 1836 9.441 9.040 10.577 -1.2406 1.0359 -0.6040 15088TIP3 OH2 1837 7.687 3.882 9.040 0.4199 -0.1036 0.0237 15088TIP3 H1 1838 7.710 3.851 9.128 0.1531 0.5758 0.3343 15088TIP3 H2 1839 7.769 3.876 8.991 1.9654 4.2203 1.6412 15089TIP3 OH2 1840 2.073 8.543 12.906 -0.2515 0.3538 -0.4777 15089TIP3 H1 1841 2.018 8.533 12.984 -1.2644 0.5996 -1.1345 15089TIP3 H2 1842 2.010 8.555 12.834 0.6685 0.5471 -1.2694 15090TIP3 OH2 1843 7.984 4.900 10.831 -0.6320 0.1910 -0.0283 15090TIP3 H1 1844 7.951 4.937 10.913 0.8507 -1.4820 1.4096 15090TIP3 H2 1845 7.951 4.810 10.831 1.3400 -0.5892 0.0021 15091TIP3 OH2 1846 3.783 5.454 9.457 0.2761 -0.1401 -0.0007 15091TIP3 H1 1847 3.867 5.411 9.439 0.7554 1.4801 -2.0931 15091TIP3 H2 1848 3.802 5.547 9.451 -1.2332 0.3631 1.9316 15092TIP3 OH2 1849 0.714 7.940 13.139 0.2729 -0.3301 0.3076 15092TIP3 H1 1850 0.650 7.966 13.073 -0.1200 -0.5659 0.5893 15092TIP3 H2 1851 0.740 7.851 13.114 0.3196 -0.3204 0.3209 15093TIP3 OH2 1852 2.783 2.820 10.509 -0.0691 0.0505 -0.5529 15093TIP3 H1 1853 2.696 2.839 10.543 1.3726 2.8585 2.1270 15093TIP3 H2 1854 2.824 2.766 10.577 1.1481 1.2416 -0.2832 15094TIP3 OH2 1855 0.060 1.001 8.505 -0.4401 0.1627 -0.2100 15094TIP3 H1 1856 0.121 1.053 8.557 -1.0988 0.1849 0.5617 15094TIP3 H2 1857 0.109 0.978 8.426 0.0410 1.5254 -0.3417 15095TIP3 OH2 1858 1.428 3.384 12.630 -0.0537 0.5850 0.2691 15095TIP3 H1 1859 1.397 3.302 12.670 -0.5776 0.8916 0.5096 15095TIP3 H2 1860 1.450 3.360 12.540 -0.5767 0.2605 0.2218 15096TIP3 OH2 1861 8.950 2.350 11.056 -0.1035 0.7149 0.2349 15096TIP3 H1 1862 9.013 2.375 10.989 0.4490 -0.0401 0.4540 15096TIP3 H2 1863 8.886 2.421 11.056 1.2751 2.0209 0.7087 15097TIP3 OH2 1864 2.954 10.229 9.760 0.0730 0.0392 -0.3206 15097TIP3 H1 1865 2.958 10.325 9.762 -0.0591 0.0390 0.0099 15097TIP3 H2 1866 2.963 10.203 9.852 1.5058 -0.3194 -0.5361 15098TIP3 OH2 1867 9.771 6.538 10.320 0.0557 -0.5023 0.5134 15098TIP3 H1 1868 9.752 6.555 10.228 0.0431 -1.3323 0.3550 15098TIP3 H2 1869 9.805 6.449 10.322 -3.1546 -1.8499 1.7152 15099TIP3 OH2 1870 9.094 2.418 11.911 -0.0589 0.1444 0.0243 15099TIP3 H1 1871 9.109 2.367 11.831 -1.5664 -1.4057 0.6660 15099TIP3 H2 1872 8.999 2.419 11.922 0.0158 1.8623 0.8710 15100TIP3 OH2 1873 8.703 2.321 0.135 0.1613 0.4589 -0.0787 15100TIP3 H1 1874 8.764 2.250 0.153 -2.3446 -1.8349 -0.0406 15100TIP3 H2 1875 8.751 2.380 0.077 2.2841 -1.3521 -0.2728 15101TIP3 OH2 1876 9.040 6.922 0.473 0.1115 -0.3270 0.3530 15101TIP3 H1 1877 9.071 6.973 0.398 -0.3732 0.1310 0.4564 15101TIP3 H2 1878 9.108 6.935 0.539 0.9974 -1.4708 -0.2954 15102TIP3 OH2 1879 0.778 1.935 1.857 -0.0564 -0.5033 -0.4522 15102TIP3 H1 1880 0.840 1.872 1.819 -1.1129 -1.3616 -0.8289 15102TIP3 H2 1881 0.777 1.915 1.950 -0.1425 -0.8405 -0.5223 15103TIP3 OH2 1882 7.360 11.182 9.583 -0.4849 -0.4585 -0.6544 15103TIP3 H1 1883 7.348 11.126 9.660 -1.3466 -0.2256 -0.6116 15103TIP3 H2 1884 7.299 11.254 9.596 -0.8408 -0.5561 -1.6920 15104TIP3 OH2 1885 7.741 10.626 4.696 -0.1133 0.3786 0.9591 15104TIP3 H1 1886 7.811 10.683 4.664 0.1061 -0.0866 0.5972 15104TIP3 H2 1887 7.780 10.539 4.696 -1.5384 -0.3921 -2.0116 15105TIP3 OH2 1888 6.856 4.517 2.318 0.5519 0.0636 0.1201 15105TIP3 H1 1889 6.946 4.494 2.298 0.6393 -0.0983 0.6684 15105TIP3 H2 1890 6.842 4.483 2.407 0.1294 0.5927 0.2593 15106TIP3 OH2 1891 9.778 11.136 8.393 -0.1490 0.0717 -0.0097 15106TIP3 H1 1892 9.799 11.049 8.425 1.2328 0.2613 -0.3034 15106TIP3 H2 1893 9.822 11.141 8.308 -1.2874 0.6093 -0.5856 15107TIP3 OH2 1894 8.222 6.070 10.977 0.2148 -0.3112 0.0836 15107TIP3 H1 1895 8.314 6.065 11.002 0.0076 0.0093 0.9525 15107TIP3 H2 1896 8.187 5.984 10.999 0.9479 -1.5209 -3.0613 15108TIP3 OH2 1897 8.230 10.529 3.349 -0.0524 0.3097 -0.3225 15108TIP3 H1 1898 8.163 10.463 3.365 -0.7740 0.7627 -1.3125 15108TIP3 H2 1899 8.228 10.585 3.426 -0.0539 -0.3126 0.1336 15109TIP3 OH2 1900 10.742 3.146 4.116 0.4827 -0.3709 0.4206 15109TIP3 H1 1901 10.738 3.051 4.127 0.6030 -0.3285 0.8468 15109TIP3 H2 1902 10.695 3.163 4.035 0.7764 -0.8315 0.1512 15110TIP3 OH2 1903 1.491 5.835 11.739 -0.1473 -0.1607 0.0806 15110TIP3 H1 1904 1.425 5.767 11.748 -0.9785 0.6207 0.0961 15110TIP3 H2 1905 1.447 5.915 11.769 0.9315 0.3104 0.4494 15111TIP3 OH2 1906 11.194 5.331 1.546 0.1175 -0.1160 -0.0994 15111TIP3 H1 1907 11.107 5.310 1.512 0.6235 -0.0897 -1.4883 15111TIP3 H2 1908 11.178 5.377 1.628 -1.1494 -0.8127 0.0709 15112TIP3 OH2 1909 3.506 10.343 12.578 -0.4175 -0.5787 -0.5630 15112TIP3 H1 1910 3.550 10.386 12.505 0.6033 0.1612 0.4456 15112TIP3 H2 1911 3.413 10.350 12.558 -0.2094 0.9389 -1.0682 15113TIP3 OH2 1912 9.731 9.053 9.992 0.1209 -0.0190 0.0533 15113TIP3 H1 1913 9.707 8.970 10.032 -1.5776 0.7787 0.7732 15113TIP3 H2 1914 9.799 9.030 9.928 -1.7648 -2.2656 -1.2927 15114TIP3 OH2 1915 6.950 8.257 13.391 0.2496 0.1335 -0.6435 15114TIP3 H1 1916 6.894 8.284 13.318 0.9177 0.8237 -0.9123 15114TIP3 H2 1917 6.933 8.321 13.459 -1.8848 -1.6175 0.6312 15115TIP3 OH2 1918 0.635 9.267 11.226 -0.4925 0.2230 0.2009 15115TIP3 H1 1919 0.663 9.318 11.150 0.8536 -1.6286 -0.6178 15115TIP3 H2 1920 0.656 9.322 11.302 -1.4516 1.9174 -0.7157 15116TIP3 OH2 1921 9.458 8.238 8.930 0.0805 0.0396 -0.1593 15116TIP3 H1 1922 9.403 8.181 8.876 0.0693 0.1730 -0.2873 15116TIP3 H2 1923 9.404 8.315 8.946 -0.1954 -0.3099 0.6502 15117TIP3 OH2 1924 4.345 7.273 2.203 0.4764 0.1821 -0.2094 15117TIP3 H1 1925 4.301 7.217 2.140 -2.1842 0.7038 1.0530 15117TIP3 H2 1926 4.414 7.217 2.239 -0.4893 -1.4580 -0.7622 15118TIP3 OH2 1927 9.975 0.360 9.519 -0.0256 0.0177 -0.1560 15118TIP3 H1 1928 9.977 0.321 9.431 -1.3928 -0.0589 -0.1830 15118TIP3 H2 1929 9.960 0.285 9.577 -1.4242 0.3199 -0.0927 15119TIP3 OH2 1930 7.399 9.896 10.640 -0.2412 0.5586 -0.5821 15119TIP3 H1 1931 7.464 9.830 10.619 -0.8768 -0.1241 -0.4331 15119TIP3 H2 1932 7.408 9.911 10.734 -1.1252 -0.4491 -0.3230 15120TIP3 OH2 1933 0.048 5.454 13.519 -0.3047 -0.0595 -0.1696 15120TIP3 H1 1934 0.007 5.471 13.604 -0.5782 0.6782 -0.4432 15120TIP3 H2 1935 0.135 5.491 13.526 -0.5710 0.6259 -0.4448 15121TIP3 OH2 1936 9.227 10.497 3.319 -0.0097 0.2722 -0.4592 15121TIP3 H1 1937 9.271 10.423 3.278 1.9361 0.9288 0.3346 15121TIP3 H2 1938 9.148 10.511 3.265 -0.3420 -2.2025 -0.7334 15122TIP3 OH2 1939 9.087 0.147 0.145 0.1699 0.3761 0.0552 15122TIP3 H1 1940 9.150 0.149 0.217 -0.3741 -2.0036 0.7065 15122TIP3 H2 1941 9.140 0.162 0.067 1.8615 -2.5143 0.4733 15123TIP3 OH2 1942 9.995 5.427 11.482 -0.1472 -0.1717 -0.2117 15123TIP3 H1 1943 10.089 5.438 11.496 -0.4060 1.4595 0.4748 15123TIP3 H2 1944 9.968 5.506 11.435 -1.0534 -0.9707 -1.0844 15124TIP3 OH2 1945 7.823 6.124 11.721 -0.0981 -0.3469 -0.1629 15124TIP3 H1 1946 7.738 6.164 11.740 -1.5389 -3.8009 1.4094 15124TIP3 H2 1947 7.823 6.110 11.627 -0.8286 0.5683 -0.3104 15125TIP3 OH2 1948 4.666 7.374 10.254 -0.2024 -0.6709 0.9366 15125TIP3 H1 1949 4.640 7.449 10.307 -0.7616 0.2634 -0.5985 15125TIP3 H2 1950 4.688 7.411 10.168 1.4442 -2.0343 0.7023 15126TIP3 OH2 1951 5.544 1.625 9.802 0.5613 0.1212 -0.3578 15126TIP3 H1 1952 5.510 1.559 9.741 1.4226 -0.0787 -0.6438 15126TIP3 H2 1953 5.632 1.593 9.825 -0.5700 -1.0653 2.8610 15127TIP3 OH2 1954 11.401 7.677 12.450 0.2206 0.0864 0.2761 15127TIP3 H1 1955 11.362 7.591 12.465 2.0156 -0.8429 -0.0843 15127TIP3 H2 1956 11.407 7.717 12.537 -0.4984 -0.2155 0.4671 15128TIP3 OH2 1957 2.471 8.096 11.665 0.2219 0.0932 -0.0520 15128TIP3 H1 1958 2.500 8.183 11.638 -1.0496 0.5237 -0.1103 15128TIP3 H2 1959 2.376 8.099 11.658 0.0983 -1.0369 0.7467 15129TIP3 OH2 1960 6.822 9.195 10.628 -0.5247 -0.1180 -0.1115 15129TIP3 H1 1961 6.782 9.162 10.709 -0.5688 -1.6398 -0.7269 15129TIP3 H2 1962 6.750 9.234 10.579 -1.1854 -2.1914 -0.8890 15130TIP3 OH2 1963 4.749 0.261 12.145 0.4713 -0.1037 -0.5165 15130TIP3 H1 1964 4.842 0.281 12.132 0.4081 -0.7074 -2.1175 15130TIP3 H2 1965 4.747 0.169 12.170 0.2297 -0.5956 -2.2299 15131TIP3 OH2 1966 4.042 10.118 11.428 -0.2743 -0.3448 0.5772 15131TIP3 H1 1967 4.096 10.039 11.425 0.0783 -0.1548 1.5718 15131TIP3 H2 1968 3.956 10.086 11.456 -0.8306 -0.7014 -1.3614 15132TIP3 OH2 1969 11.498 9.161 2.369 0.4336 0.2378 0.2572 15132TIP3 H1 1970 11.540 9.086 2.326 1.4192 0.5673 0.6350 15132TIP3 H2 1971 11.569 9.208 2.411 -0.0187 2.0175 -0.8841 15133TIP3 OH2 1972 11.391 7.003 1.749 0.7605 0.2443 -0.0547 15133TIP3 H1 1973 11.406 7.098 1.745 0.0499 0.4455 1.3279 15133TIP3 H2 1974 11.312 6.990 1.696 1.2747 0.3204 -0.8437 15134TIP3 OH2 1975 10.285 4.863 11.979 -0.2801 0.3678 0.3444 15134TIP3 H1 1976 10.295 4.958 11.987 -0.4701 0.3316 0.9968 15134TIP3 H2 1977 10.203 4.852 11.930 -0.7005 0.5289 0.9995 15135TIP3 OH2 1978 1.505 9.441 3.921 -0.4043 -0.1441 -0.4594 15135TIP3 H1 1979 1.491 9.416 3.829 0.3630 2.0000 -1.2099 15135TIP3 H2 1980 1.599 9.427 3.935 -0.1382 1.3515 -0.6244 15136TIP3 OH2 1981 1.718 5.469 4.798 -0.1480 -0.1794 -0.7011 15136TIP3 H1 1982 1.720 5.487 4.892 -0.4243 -3.3471 0.0341 15136TIP3 H2 1983 1.788 5.405 4.785 -0.4044 -0.1244 -2.5883 15137TIP3 OH2 1984 4.862 1.088 1.936 0.1137 -0.1723 1.0399 15137TIP3 H1 1985 4.872 1.182 1.953 -2.1757 -0.0745 2.3269 15137TIP3 H2 1986 4.937 1.065 1.880 1.8972 1.9497 2.3937 15138TIP3 OH2 1987 0.976 10.495 10.162 0.2935 -0.0817 0.5161 15138TIP3 H1 1988 1.057 10.482 10.211 0.9279 -1.2665 -0.7856 15138TIP3 H2 1989 0.930 10.411 10.168 0.5342 -0.3627 -1.1497 15139TIP3 OH2 1990 11.336 3.914 1.510 0.1337 -0.1153 0.2792 15139TIP3 H1 1991 11.395 3.857 1.460 0.6447 -1.7647 2.5981 15139TIP3 H2 1992 11.389 3.993 1.528 0.6876 -0.4215 0.0296 15140TIP3 OH2 1993 9.765 3.137 9.941 -0.3414 0.2113 -0.1973 15140TIP3 H1 1994 9.699 3.192 9.900 0.9401 1.3412 -0.8538 15140TIP3 H2 1995 9.842 3.194 9.949 -0.0004 -0.4511 2.2645 15141TIP3 OH2 1996 9.533 6.457 11.179 -0.0259 0.4226 0.3128 15141TIP3 H1 1997 9.593 6.419 11.244 0.4724 1.2247 0.3330 15141TIP3 H2 1998 9.591 6.500 11.116 -0.5607 0.6796 -0.0055 15142TIP3 OH2 1999 6.248 0.780 13.244 -0.2236 -0.4472 0.0190 15142TIP3 H1 2000 6.160 0.776 13.206 -0.7673 2.1819 0.7951 15142TIP3 H2 2001 6.234 0.774 13.338 0.3301 0.4536 0.1788 15143TIP3 OH2 2002 0.770 5.750 12.262 0.2035 0.0355 0.3910 15143TIP3 H1 2003 0.841 5.804 12.228 -0.7935 0.8206 -0.5390 15143TIP3 H2 2004 0.812 5.667 12.284 1.6747 0.9859 1.3615 15144TIP3 OH2 2005 6.646 1.207 0.318 -0.0824 0.6745 0.1220 15144TIP3 H1 2006 6.584 1.280 0.320 -1.6340 -0.5925 0.1740 15144TIP3 H2 2007 6.604 1.138 0.369 1.7781 0.0393 0.9044 15145TIP3 OH2 2008 0.215 8.326 10.848 -0.0653 0.6681 -0.5578 15145TIP3 H1 2009 0.182 8.279 10.924 2.1576 0.1966 0.1971 15145TIP3 H2 2010 0.170 8.287 10.773 -0.2062 -0.8226 0.2824 15146TIP3 OH2 2011 3.055 5.150 3.315 0.6657 -0.1766 -0.2761 15146TIP3 H1 2012 2.992 5.089 3.354 -1.2693 1.3710 -0.8136 15146TIP3 H2 2013 3.036 5.148 3.221 1.5807 0.1850 -0.4833 15147TIP3 OH2 2014 3.528 8.046 2.320 0.3373 -0.3399 0.6499 15147TIP3 H1 2015 3.531 8.091 2.405 -3.1014 2.7511 -0.5776 15147TIP3 H2 2016 3.454 7.986 2.327 0.9186 -1.1321 0.2291 15148TIP3 OH2 2017 7.885 5.086 12.914 -0.0951 -0.2356 0.3798 15148TIP3 H1 2018 7.916 5.068 13.002 -0.5171 -0.6270 0.4509 15148TIP3 H2 2019 7.965 5.092 12.861 0.1617 0.1268 0.8053 15149TIP3 OH2 2020 11.146 11.524 10.209 -0.6987 -0.2060 -0.1891 15149TIP3 H1 2021 11.184 11.594 10.157 0.4679 -1.2271 -0.7512 15149TIP3 H2 2022 11.055 11.518 10.179 -0.5016 0.3247 -0.9142 15150TIP3 OH2 2023 4.100 1.522 9.617 0.1649 0.3847 -0.3865 15150TIP3 H1 2024 4.111 1.478 9.533 0.4956 -0.4599 0.0775 15150TIP3 H2 2025 4.020 1.484 9.654 0.9692 -0.5811 0.4421 15151TIP3 OH2 2026 5.318 5.987 10.999 -0.0272 -0.4788 -0.2709 15151TIP3 H1 2027 5.384 6.054 11.018 0.0752 -0.5469 -0.3853 15151TIP3 H2 2028 5.339 5.956 10.911 -1.1100 0.5648 -0.9339 15152TIP3 OH2 2029 3.929 8.926 11.264 -0.1686 -0.1080 0.2256 15152TIP3 H1 2030 3.877 8.859 11.219 -0.7690 1.0061 -0.8255 15152TIP3 H2 2031 3.897 8.926 11.354 -2.1657 0.6493 -0.4332 15153TIP3 OH2 2032 0.630 10.990 12.334 -0.7533 -0.5688 -0.1754 15153TIP3 H1 2033 0.586 10.947 12.407 -0.7006 -0.5948 -0.1588 15153TIP3 H2 2034 0.628 11.083 12.356 -1.8100 -0.4496 -0.7249 15154TIP3 OH2 2035 4.055 3.844 11.804 -0.1812 0.5298 -0.0674 15154TIP3 H1 2036 3.980 3.810 11.756 0.5469 -0.4447 -0.5450 15154TIP3 H2 2037 4.118 3.869 11.737 -0.1463 1.5428 0.3243 15155TIP3 OH2 2038 10.124 2.081 12.076 0.5357 -0.3219 0.3058 15155TIP3 H1 2039 10.206 2.128 12.093 1.1304 -1.2582 0.0840 15155TIP3 H2 2040 10.058 2.129 12.128 0.6676 2.0762 -1.5592 15156TIP3 OH2 2041 6.125 6.292 10.678 0.9932 0.2071 -0.3673 15156TIP3 H1 2042 6.116 6.340 10.760 2.3086 -0.2824 0.0941 15156TIP3 H2 2043 6.217 6.264 10.676 0.8147 -0.3888 -1.6724 15157TIP3 OH2 2044 1.859 8.120 0.493 -0.4465 -0.4018 0.0791 15157TIP3 H1 2045 1.952 8.124 0.516 -0.4414 -0.1251 0.0192 15157TIP3 H2 2046 1.814 8.162 0.567 -0.3106 1.9828 -1.0813 15158TIP3 OH2 2047 8.597 0.844 12.060 -0.2946 0.4268 0.1805 15158TIP3 H1 2048 8.598 0.875 12.151 1.6342 0.0253 0.3475 15158TIP3 H2 2049 8.648 0.909 12.012 -0.7414 0.2884 -0.4925 15159TIP3 OH2 2050 1.184 9.611 8.610 -0.6148 0.7219 0.1229 15159TIP3 H1 2051 1.182 9.535 8.553 0.0267 0.2272 0.7452 15159TIP3 H2 2052 1.277 9.627 8.627 -0.7777 1.0258 0.8055 15160TIP3 OH2 2053 2.766 9.709 10.021 0.2875 0.1545 -0.1188 15160TIP3 H1 2054 2.811 9.785 9.984 0.3048 -0.8527 -2.3597 15160TIP3 H2 2055 2.725 9.742 10.101 4.2456 1.3427 1.6988 15161TIP3 OH2 2056 2.514 10.541 3.809 0.7401 0.0025 0.7707 15161TIP3 H1 2057 2.524 10.474 3.740 0.4177 -0.3842 1.0973 15161TIP3 H2 2058 2.602 10.550 3.845 1.3642 1.6409 -0.9906 15162TIP3 OH2 2059 11.121 10.772 10.889 -0.3182 -0.0544 -0.5729 15162TIP3 H1 2060 11.092 10.822 10.966 -1.8656 -1.0302 -0.4941 15162TIP3 H2 2061 11.152 10.839 10.828 0.9377 0.7474 0.8530 15163TIP3 OH2 2062 0.371 10.063 3.953 0.0391 0.0153 0.1623 15163TIP3 H1 2063 0.338 10.030 4.037 -1.1646 0.3805 -0.1497 15163TIP3 H2 2064 0.331 10.150 3.943 1.1501 0.5046 -0.2204 15164TIP3 OH2 2065 0.393 3.270 12.261 -0.0068 0.3277 0.5979 15164TIP3 H1 2066 0.307 3.311 12.266 0.3661 1.4610 -1.3599 15164TIP3 H2 2067 0.380 3.197 12.201 0.4823 0.7535 -0.0277 15165TIP3 OH2 2068 8.974 0.636 9.505 -0.6817 -0.0971 -0.4975 15165TIP3 H1 2069 9.040 0.671 9.445 0.1918 -1.1851 -0.2193 15165TIP3 H2 2070 8.918 0.580 9.450 -0.5104 -0.2742 -0.4957 15166TIP3 OH2 2071 2.341 5.286 4.685 -0.4227 -0.5749 -0.7050 15166TIP3 H1 2072 2.283 5.277 4.760 0.9827 0.3556 0.5612 15166TIP3 H2 2073 2.412 5.225 4.703 0.8937 0.9994 -0.2520 15167TIP3 OH2 2074 5.738 7.143 9.011 -0.2863 -0.0613 0.6360 15167TIP3 H1 2075 5.674 7.079 8.980 -0.5353 -0.0114 1.0365 15167TIP3 H2 2076 5.723 7.148 9.106 -0.5565 0.9034 0.5565 15168TIP3 OH2 2077 0.603 9.183 3.265 0.4726 1.0028 -0.3817 15168TIP3 H1 2078 0.693 9.208 3.284 0.6220 -1.0260 2.2153 15168TIP3 H2 2079 0.551 9.259 3.289 1.4194 1.9403 -1.2183 15169TIP3 OH2 2080 4.291 8.584 9.979 -0.3647 0.4444 0.1806 15169TIP3 H1 2081 4.369 8.601 9.927 -0.7308 -1.4240 -1.0847 15169TIP3 H2 2082 4.320 8.593 10.069 2.0299 -2.5843 -0.1286 15170TIP3 OH2 2083 7.679 7.098 8.603 0.3680 -0.2804 0.5580 15170TIP3 H1 2084 7.704 7.012 8.637 0.4858 0.1815 1.6817 15170TIP3 H2 2085 7.677 7.154 8.680 2.0307 1.1542 -0.3661 15171TIP3 OH2 2086 1.443 8.632 1.012 0.6808 -0.0576 -0.1733 15171TIP3 H1 2087 1.449 8.724 1.039 -0.6484 -0.3810 1.4040 15171TIP3 H2 2088 1.424 8.636 0.918 2.8089 1.2018 -0.6023 15172TIP3 OH2 2089 10.383 5.558 0.298 -0.0674 -0.3557 -0.3628 15172TIP3 H1 2090 10.362 5.621 0.230 -1.9163 -0.8218 -0.2603 15172TIP3 H2 2091 10.451 5.503 0.259 0.5752 0.8177 -0.9514 15173TIP3 OH2 2092 3.597 8.184 9.680 0.5491 -0.5614 -0.4967 15173TIP3 H1 2093 3.533 8.181 9.609 0.6193 -0.1385 -0.5833 15173TIP3 H2 2094 3.677 8.217 9.638 0.5994 -0.3422 -0.2285 15174TIP3 OH2 2095 0.084 2.683 8.944 0.3210 -0.0615 -0.9584 15174TIP3 H1 2096 0.122 2.595 8.939 -2.0526 -1.1748 -0.9510 15174TIP3 H2 2097 0.134 2.734 8.880 1.9137 -1.3294 -0.7917 15175TIP3 OH2 2098 3.365 1.176 3.239 -0.1030 0.6379 0.0624 15175TIP3 H1 2099 3.295 1.190 3.303 0.8482 1.6573 0.9119 15175TIP3 H2 2100 3.319 1.169 3.155 -1.3110 0.0248 0.7337 15176TIP3 OH2 2101 6.382 4.275 10.717 0.3350 -0.1134 0.5004 15176TIP3 H1 2102 6.445 4.218 10.760 1.5507 1.2382 0.5838 15176TIP3 H2 2103 6.362 4.343 10.781 -1.9929 -1.0279 0.8286 15177TIP3 OH2 2104 4.855 9.557 11.096 -0.3069 -0.4657 0.0147 15177TIP3 H1 2105 4.798 9.537 11.022 -0.7820 -0.4164 0.3625 15177TIP3 H2 2106 4.888 9.472 11.124 0.8111 -0.3800 -0.9861 15178TIP3 OH2 2107 1.490 0.960 10.586 0.3016 0.7060 0.0342 15178TIP3 H1 2108 1.421 0.957 10.652 -0.0785 -1.3586 -0.4025 15178TIP3 H2 2109 1.557 0.899 10.618 0.8842 0.9690 -0.6567 15179TIP3 OH2 2110 7.265 10.827 -0.023 -0.1304 -0.1487 -0.2836 15179TIP3 H1 2111 7.291 10.797 0.064 -1.9937 -0.1389 0.3137 15179TIP3 H2 2112 7.169 10.821 -0.023 -0.1835 0.0748 -2.2539 15180TIP3 OH2 2113 8.758 3.402 8.995 -0.1616 -0.2161 -0.1078 15180TIP3 H1 2114 8.699 3.326 8.994 0.3776 -0.6467 -0.1483 15180TIP3 H2 2115 8.836 3.372 8.948 0.9284 -0.3687 1.7070 15181TIP3 OH2 2116 8.109 3.812 2.353 0.3583 0.5101 -0.4421 15181TIP3 H1 2117 8.035 3.836 2.297 -1.0590 0.8595 1.4771 15181TIP3 H2 2118 8.129 3.893 2.400 0.0398 -0.2940 1.1345 15182TIP3 OH2 2119 2.924 4.094 9.946 -0.3006 -0.2136 -0.2533 15182TIP3 H1 2120 2.830 4.108 9.937 -0.2333 0.0275 -0.5921 15182TIP3 H2 2121 2.934 4.058 10.034 -0.7651 -0.7540 -0.4098 15183TIP3 OH2 2122 4.641 2.469 0.742 0.5460 -0.0761 -0.6087 15183TIP3 H1 2123 4.682 2.445 0.659 -0.0932 -0.4979 -0.8093 15183TIP3 H2 2124 4.664 2.561 0.754 1.6754 -0.3420 -0.6334 15184TIP3 OH2 2125 2.913 2.150 10.405 -0.6045 0.5250 -0.4720 15184TIP3 H1 2126 2.978 2.200 10.354 0.6773 0.7317 1.2537 15184TIP3 H2 2127 2.922 2.184 10.494 -1.0029 -1.5228 0.4002 15185TIP3 OH2 2128 10.772 3.213 13.206 -0.3777 0.3841 -0.7424 15185TIP3 H1 2129 10.778 3.299 13.248 0.1890 0.3966 -0.8417 15185TIP3 H2 2130 10.678 3.199 13.194 -0.7074 -0.4174 2.1138 15186TIP3 OH2 2131 6.009 8.987 12.532 0.3466 -0.1559 -0.4096 15186TIP3 H1 2132 6.016 8.926 12.459 1.8224 -0.6061 0.0642 15186TIP3 H2 2133 6.068 9.059 12.509 0.3546 -0.0077 0.0524 15187TIP3 OH2 2134 11.444 9.483 10.485 0.1287 0.3709 -0.2793 15187TIP3 H1 2135 11.425 9.565 10.439 -1.9259 0.0562 -0.0839 15187TIP3 H2 2136 11.369 9.470 10.542 0.3219 -1.7601 -0.4436 15188TIP3 OH2 2137 2.904 11.517 0.258 -0.4363 -0.2870 0.3740 15188TIP3 H1 2138 2.843 11.589 0.239 -0.1509 -0.1352 0.0273 15188TIP3 H2 2139 2.906 11.512 0.354 0.8606 1.2951 0.4593 15189TIP3 OH2 2140 9.209 5.902 12.737 -0.2097 -0.5811 0.4901 15189TIP3 H1 2141 9.123 5.942 12.729 -0.2641 -0.8046 -0.1100 15189TIP3 H2 2142 9.227 5.901 12.831 0.0928 1.4989 0.5115 15190TIP3 OH2 2143 2.574 6.319 11.878 0.1558 -0.4184 -0.3920 15190TIP3 H1 2144 2.612 6.370 11.806 -0.7075 -0.1666 -0.6909 15190TIP3 H2 2145 2.493 6.283 11.841 -0.7353 0.4011 0.6900 15191TIP3 OH2 2146 6.232 11.124 12.240 0.5817 -0.2353 -0.4163 15191TIP3 H1 2147 6.194 11.037 12.245 -0.2397 0.1260 -0.2358 15191TIP3 H2 2148 6.295 11.119 12.168 0.5393 -0.9702 -0.4079 15192TIP3 OH2 2149 0.082 0.281 9.495 -0.7809 0.1513 0.7619 15192TIP3 H1 2150 0.115 0.319 9.576 0.4959 1.6938 -0.4005 15192TIP3 H2 2151 -0.012 0.273 9.508 -0.4435 -0.9867 2.8898 15193TIP3 OH2 2152 10.929 1.440 0.127 0.7955 -0.1706 0.3349 15193TIP3 H1 2153 10.953 1.470 0.215 0.3689 -0.3911 0.5259 15193TIP3 H2 2154 11.013 1.420 0.086 1.4895 4.2596 -0.9576 15194TIP3 OH2 2155 1.818 6.310 12.753 0.7443 0.2188 -0.0725 15194TIP3 H1 2156 1.739 6.342 12.709 -0.9651 -1.0584 1.8570 15194TIP3 H2 2157 1.787 6.238 12.808 3.2107 -0.0883 1.0576 15195TIP3 OH2 2158 0.526 5.332 10.660 0.2139 -0.0904 0.3277 15195TIP3 H1 2159 0.521 5.243 10.696 0.6506 -0.1270 0.3074 15195TIP3 H2 2160 0.496 5.388 10.731 0.0051 -0.2509 0.3672 15196TIP3 OH2 2161 4.944 4.752 0.545 -0.0095 0.6204 -0.1511 15196TIP3 H1 2162 4.921 4.779 0.633 1.5817 3.1788 -0.4206 15196TIP3 H2 2163 5.034 4.719 0.553 -0.0467 0.3724 -0.7239 15197TIP3 OH2 2164 3.400 5.479 10.942 0.5583 -0.9471 -0.3014 15197TIP3 H1 2165 3.463 5.520 11.002 -1.2914 1.1817 0.3305 15197TIP3 H2 2166 3.370 5.550 10.886 -3.2853 -1.1034 1.2585 15198TIP3 OH2 2167 9.374 2.844 9.001 0.1580 -0.2227 0.1714 15198TIP3 H1 2168 9.373 2.898 8.922 -4.9130 1.4581 0.9788 15198TIP3 H2 2169 9.408 2.903 9.069 -2.4512 1.1155 0.4530 15199TIP3 OH2 2170 6.019 11.197 8.029 -0.9304 0.3991 0.6668 15199TIP3 H1 2171 5.975 11.112 8.027 1.2551 -0.8073 -0.7931 15199TIP3 H2 2172 5.997 11.235 8.114 -0.6920 -2.3609 2.0541 15200TIP3 OH2 2173 11.530 10.001 11.393 -0.6900 0.4190 -0.1064 15200TIP3 H1 2174 11.509 9.966 11.307 0.4660 2.3999 -1.2688 15200TIP3 H2 2175 11.528 9.925 11.451 -1.7084 -0.9241 -1.8161 15201TIP3 OH2 2176 5.626 7.662 0.417 0.2823 0.6275 -0.3258 15201TIP3 H1 2177 5.642 7.679 0.324 -3.0126 2.2613 -0.7370 15201TIP3 H2 2178 5.578 7.739 0.447 -1.5290 -1.2262 1.8988 15202TIP3 OH2 2179 5.502 7.275 12.677 -0.2887 0.0681 -0.0945 15202TIP3 H1 2180 5.422 7.235 12.644 -0.6453 0.9023 -0.2761 15202TIP3 H2 2181 5.550 7.203 12.718 -1.2666 -0.3851 0.2821 15203TIP3 OH2 2182 4.523 2.550 10.023 -0.2823 0.0594 0.0372 15203TIP3 H1 2183 4.492 2.586 9.941 -2.1571 -0.2567 0.5492 15203TIP3 H2 2184 4.579 2.476 9.998 1.4922 1.6677 -0.9558 15204TIP3 OH2 2185 5.826 11.243 13.017 -0.1870 0.3834 0.2022 15204TIP3 H1 2186 5.798 11.218 13.105 -2.1677 -0.3415 -0.5685 15204TIP3 H2 2187 5.899 11.304 13.031 0.4384 -0.7415 2.2894 15205TIP3 OH2 2188 5.277 4.034 11.724 0.4273 -0.3652 -0.9782 15205TIP3 H1 2189 5.257 4.092 11.797 0.7707 1.0681 -1.9705 15205TIP3 H2 2190 5.277 3.946 11.762 -0.7653 0.2073 0.4393 15206TIP3 OH2 2191 3.357 0.901 1.413 0.4440 -0.6923 0.6731 15206TIP3 H1 2192 3.386 0.965 1.348 -1.3471 0.5902 1.0821 15206TIP3 H2 2193 3.270 0.875 1.383 -0.4710 0.0183 2.5853 15207TIP3 OH2 2194 1.436 7.808 2.215 -0.2501 0.1465 -0.2845 15207TIP3 H1 2195 1.428 7.896 2.253 0.9393 -0.1637 0.7195 15207TIP3 H2 2196 1.529 7.795 2.201 -0.3511 -1.1811 0.1135 15208TIP3 OH2 2197 0.538 6.159 11.524 0.2144 -0.2420 0.1781 15208TIP3 H1 2198 0.564 6.114 11.445 4.3315 1.1150 0.5416 15208TIP3 H2 2199 0.551 6.095 11.594 -0.3723 -0.4445 0.1154 15209TIP3 OH2 2200 7.702 1.437 0.505 0.2812 0.6628 -0.3113 15209TIP3 H1 2201 7.653 1.489 0.569 1.7317 -0.1144 1.5140 15209TIP3 H2 2202 7.669 1.468 0.420 -0.2790 3.1891 0.7177 15210TIP3 OH2 2203 3.223 2.389 3.494 -0.3807 0.1125 0.5565 15210TIP3 H1 2204 3.157 2.458 3.499 -1.6528 -0.9548 -0.7174 15210TIP3 H2 2205 3.181 2.313 3.533 -0.0351 -0.6776 -0.5779 15211TIP3 OH2 2206 5.497 8.947 9.032 -0.2758 -0.4528 -0.4620 15211TIP3 H1 2207 5.520 8.875 8.973 0.4679 0.6778 -1.5997 15211TIP3 H2 2208 5.440 9.004 8.980 0.4119 0.5788 -0.1175 15212TIP3 OH2 2209 6.317 8.676 13.453 0.3430 -0.2317 0.3735 15212TIP3 H1 2210 6.294 8.735 13.525 -0.3595 -0.4976 0.3772 15212TIP3 H2 2211 6.409 8.656 13.467 0.3549 0.1583 0.8883 15213TIP3 OH2 2212 0.940 8.680 13.565 -0.1637 0.1805 0.3440 15213TIP3 H1 2213 0.943 8.594 13.524 2.0799 -0.1174 0.9977 15213TIP3 H2 2214 0.923 8.741 13.493 -0.5989 -0.6936 -0.3044 15214TIP3 OH2 2215 11.389 8.457 11.612 -0.0640 -0.1986 0.3437 15214TIP3 H1 2216 11.359 8.546 11.630 1.5703 0.4094 0.2445 15214TIP3 H2 2217 11.311 8.403 11.620 -1.0213 1.1972 0.7567 15215TIP3 OH2 2218 4.966 6.937 9.107 -0.0532 -0.1096 -0.1674 15215TIP3 H1 2219 5.022 6.999 9.060 0.8651 -0.6707 0.1734 15215TIP3 H2 2220 4.928 6.989 9.178 0.4263 0.1558 -0.1023 15216TIP3 OH2 2221 5.919 8.130 10.158 -0.2480 0.2520 0.2008 15216TIP3 H1 2222 5.900 8.061 10.094 -0.2293 0.5389 -0.1185 15216TIP3 H2 2223 6.014 8.142 10.153 -0.2221 0.1434 0.4206 15217TIP3 OH2 2224 8.902 1.152 9.612 0.1291 -0.6288 -0.3521 15217TIP3 H1 2225 8.886 1.118 9.524 -1.2176 -0.0998 -0.3374 15217TIP3 H2 2226 8.839 1.106 9.667 -0.5763 0.6490 -0.0601 15218TIP3 OH2 2227 7.956 -0.022 10.669 -0.4427 0.3631 -0.4438 15218TIP3 H1 2228 8.046 -0.011 10.701 -0.0646 -0.2221 -1.2832 15218TIP3 H2 2229 7.913 0.061 10.693 0.1776 0.4665 0.3853 15219TIP3 OH2 2230 9.863 8.876 0.612 0.6588 0.0254 -0.4385 15219TIP3 H1 2231 9.813 8.803 0.650 -0.9329 -0.3444 -2.9765 15219TIP3 H2 2232 9.919 8.834 0.546 0.0370 1.0223 -1.6293 15220TIP3 OH2 2233 1.894 8.777 8.892 -0.1141 -0.6298 0.0599 15220TIP3 H1 2234 1.985 8.792 8.919 -0.0064 1.4633 -1.2187 15220TIP3 H2 2235 1.842 8.803 8.968 0.3208 -0.3028 0.2522 15221TIP3 OH2 2236 11.358 7.887 3.515 0.5274 -0.1707 -0.0099 15221TIP3 H1 2237 11.323 7.893 3.426 -1.8983 -0.2103 0.8618 15221TIP3 H2 2238 11.375 7.978 3.540 -2.4291 0.2888 0.7372 15222TIP3 OH2 2239 2.562 0.073 11.527 -0.1114 0.4435 -0.4020 15222TIP3 H1 2240 2.526 0.161 11.525 1.9260 1.3560 -0.0817 15222TIP3 H2 2241 2.633 0.075 11.463 2.0849 0.1005 1.8583 15223TIP3 OH2 2242 1.204 7.827 10.091 0.4934 0.6258 -0.0909 15223TIP3 H1 2243 1.225 7.740 10.056 0.5305 1.2405 -1.6999 15223TIP3 H2 2244 1.287 7.874 10.093 0.4658 0.6531 0.7250 15224TIP3 OH2 2245 4.482 2.575 1.986 -0.6378 0.0454 0.3806 15224TIP3 H1 2246 4.566 2.592 2.028 -0.4258 0.6213 -0.2579 15224TIP3 H2 2247 4.421 2.637 2.027 -0.7357 -0.2988 0.7664 15225TIP3 OH2 2248 2.784 10.286 4.002 -0.0015 0.3492 -0.5911 15225TIP3 H1 2249 2.745 10.304 4.088 0.4482 0.1530 -0.3422 15225TIP3 H2 2250 2.811 10.372 3.970 0.3927 0.3503 -0.2608 15226TIP3 OH2 2251 6.430 11.637 0.022 -0.2349 0.1585 -0.0902 15226TIP3 H1 2252 6.403 11.554 0.063 -0.0961 0.6824 1.1110 15226TIP3 H2 2253 6.429 11.619 -0.072 2.7253 -2.1610 0.1459 15227TIP3 OH2 2254 2.076 1.742 0.385 -0.5306 -0.1730 0.1417 15227TIP3 H1 2255 2.030 1.672 0.431 0.4280 0.2145 1.7826 15227TIP3 H2 2256 2.130 1.783 0.452 -0.3364 1.5285 -0.9917 15228TIP3 OH2 2257 11.317 0.882 3.384 -0.5911 0.0442 -0.1653 15228TIP3 H1 2258 11.388 0.851 3.328 -0.3779 0.2288 0.0014 15228TIP3 H2 2259 11.350 0.962 3.424 -2.0069 1.8274 -2.3708 15229TIP3 OH2 2260 10.208 8.607 0.609 -0.0101 -0.0965 0.4726 15229TIP3 H1 2261 10.296 8.569 0.600 0.4792 1.1041 0.0501 15229TIP3 H2 2262 10.168 8.594 0.523 -0.0002 -0.0532 0.4614 15230TIP3 OH2 2263 9.816 8.636 12.279 -0.1367 -0.5314 0.6668 15230TIP3 H1 2264 9.859 8.696 12.340 -0.5922 0.6285 -0.1280 15230TIP3 H2 2265 9.746 8.688 12.240 -0.5039 -1.5677 -0.0877 15231TIP3 OH2 2266 8.462 7.045 9.725 -0.3417 0.0420 -0.2269 15231TIP3 H1 2267 8.430 7.079 9.641 0.9624 -0.6544 -1.0444 15231TIP3 H2 2268 8.473 7.123 9.779 0.9320 0.7905 -1.4776 15232TIP3 OH2 2269 3.298 9.357 4.133 0.0567 0.0828 -0.2048 15232TIP3 H1 2270 3.323 9.317 4.216 0.6702 0.5532 -0.1523 15232TIP3 H2 2271 3.251 9.288 4.086 2.8203 -1.4369 -0.9733 15233TIP3 OH2 2272 7.432 2.830 12.426 -0.0354 0.0976 0.4816 15233TIP3 H1 2273 7.472 2.908 12.465 0.7732 2.3540 -4.1084 15233TIP3 H2 2274 7.348 2.861 12.392 0.3361 -0.9431 -1.5198 15234TIP3 OH2 2275 0.483 1.482 12.510 -0.1733 -0.1211 -0.1465 15234TIP3 H1 2276 0.559 1.426 12.525 -0.7292 -1.1508 -1.0284 15234TIP3 H2 2277 0.518 1.571 12.506 0.3944 0.1423 4.5701 15235TIP3 OH2 2278 4.051 1.682 2.001 0.5687 0.4018 0.3790 15235TIP3 H1 2279 3.981 1.630 2.041 1.9983 -1.3443 0.7412 15235TIP3 H2 2280 4.131 1.637 2.026 1.7382 1.3047 -1.5232 15236TIP3 OH2 2281 0.921 9.248 9.224 0.0716 0.0572 0.0627 15236TIP3 H1 2282 0.913 9.254 9.129 -0.9574 0.6223 0.1686 15236TIP3 H2 2283 0.992 9.308 9.246 3.5008 -3.3302 -0.7132 15237TIP3 OH2 2284 1.203 11.308 13.275 0.7299 0.6913 0.0728 15237TIP3 H1 2285 1.245 11.363 13.207 2.4513 -1.6034 -0.8623 15237TIP3 H2 2286 1.120 11.282 13.237 1.4217 -0.0863 -0.9771 15238TIP3 OH2 2287 1.139 6.539 10.451 0.3514 -0.3895 0.3432 15238TIP3 H1 2288 1.119 6.454 10.490 1.5240 -0.8310 0.0236 15238TIP3 H2 2289 1.056 6.587 10.455 -0.3915 -1.6200 0.3221 15239TIP3 OH2 2290 11.264 9.298 10.200 -0.9153 -0.1421 0.0229 15239TIP3 H1 2291 11.306 9.372 10.156 0.2108 -0.9779 -0.3437 15239TIP3 H2 2292 11.219 9.338 10.275 -0.3576 0.9263 -0.1825 15240TIP3 OH2 2293 8.551 10.228 9.575 -0.3326 -0.0615 0.3775 15240TIP3 H1 2294 8.586 10.205 9.661 0.5473 2.2005 0.6873 15240TIP3 H2 2295 8.627 10.254 9.523 -0.9173 -0.8022 -0.9124 15241TIP3 OH2 2296 5.558 6.421 11.104 -0.0163 -0.3695 0.0827 15241TIP3 H1 2297 5.557 6.458 11.192 -0.9461 -0.0061 -0.0673 15241TIP3 H2 2298 5.616 6.478 11.054 -0.5099 0.2016 0.1470 15242TIP3 OH2 2299 7.069 1.767 0.624 0.1489 0.0120 -0.3865 15242TIP3 H1 2300 7.057 1.800 0.713 -0.0693 -1.6361 0.2391 15242TIP3 H2 2301 7.163 1.750 0.618 0.1145 -0.2063 -0.3338 15243TIP3 OH2 2302 9.570 6.670 13.285 0.0867 -0.4848 0.5021 15243TIP3 H1 2303 9.623 6.591 13.278 0.5001 -0.1251 -0.6243 15243TIP3 H2 2304 9.603 6.728 13.216 -2.6167 -0.7697 -1.1746 15244TIP3 OH2 2305 2.685 5.205 3.890 0.3029 0.0025 0.0837 15244TIP3 H1 2306 2.614 5.232 3.949 -0.4701 -1.9483 0.1566 15244TIP3 H2 2307 2.697 5.279 3.831 -1.1348 0.7753 0.6989 15245TIP3 OH2 2308 3.756 9.672 12.261 -0.0162 -0.3211 -0.1964 15245TIP3 H1 2309 3.735 9.765 12.269 -0.0416 -0.4269 1.1050 15245TIP3 H2 2310 3.751 9.654 12.167 1.1421 1.2629 -0.6001 15246TIP3 OH2 2311 1.461 4.849 0.866 0.2276 -0.2429 -0.3992 15246TIP3 H1 2312 1.374 4.879 0.892 -0.2059 -0.1507 -1.8873 15246TIP3 H2 2313 1.521 4.910 0.910 -0.5328 0.8501 -0.8188 15247TIP3 OH2 2314 0.350 6.006 13.472 0.0174 -0.6894 -0.3408 15247TIP3 H1 2315 0.282 6.073 13.477 0.1833 -0.5788 0.8144 15247TIP3 H2 2316 0.319 5.945 13.406 -0.2375 0.4050 -1.2657 15248TIP3 OH2 2317 8.332 7.590 0.374 0.7044 0.2865 0.2476 15248TIP3 H1 2318 8.371 7.662 0.423 2.5025 -0.0019 -0.6882 15248TIP3 H2 2319 8.281 7.632 0.306 1.6855 0.6948 -0.2504 15249TIP3 OH2 2320 8.714 6.085 9.457 -0.4885 1.0027 -1.1799 15249TIP3 H1 2321 8.639 6.025 9.449 1.3540 -1.5526 -0.4692 15249TIP3 H2 2322 8.677 6.163 9.498 -2.5200 -0.7347 0.5599 15250TIP3 OH2 2323 7.233 3.917 4.108 0.3905 -0.4636 0.5759 15250TIP3 H1 2324 7.208 3.832 4.075 2.5026 -0.8031 -0.2846 15250TIP3 H2 2325 7.155 3.950 4.153 -0.8361 -2.2873 -0.1516 15251TIP3 OH2 2326 11.185 4.128 12.133 0.0108 0.0931 0.2033 15251TIP3 H1 2327 11.153 4.089 12.215 0.6593 -2.6880 -0.7597 15251TIP3 H2 2328 11.232 4.206 12.161 0.9072 -1.1882 2.6131 15252TIP3 OH2 2329 7.015 2.562 12.754 0.0125 0.4641 0.0892 15252TIP3 H1 2330 6.929 2.522 12.760 0.4802 -0.7187 -0.7958 15252TIP3 H2 2331 7.024 2.611 12.836 -0.8768 -0.6574 0.8931 15253TIP3 OH2 2332 0.859 8.909 11.588 -0.0322 0.8913 -0.1743 15253TIP3 H1 2333 0.864 8.958 11.507 1.6958 -0.1973 -0.7769 15253TIP3 H2 2334 0.919 8.836 11.576 0.4304 0.8071 2.1563 15254TIP3 OH2 2335 10.628 5.586 12.940 0.6595 0.3002 -0.3740 15254TIP3 H1 2336 10.599 5.553 12.855 1.9744 1.8176 -1.4840 15254TIP3 H2 2337 10.722 5.601 12.929 0.5759 2.0974 0.7801 15255TIP3 OH2 2338 11.064 7.273 12.056 -0.2301 -0.6190 -0.3047 15255TIP3 H1 2339 10.995 7.258 11.992 -1.3772 1.7774 0.2534 15255TIP3 H2 2340 11.031 7.345 12.110 1.7177 -0.9664 1.4768 15256TIP3 OH2 2341 8.088 4.387 1.131 0.2799 0.7428 0.6136 15256TIP3 H1 2342 8.121 4.314 1.184 1.3652 0.8583 0.1273 15256TIP3 H2 2343 8.023 4.347 1.073 1.1532 0.0633 0.0774 15257TIP3 OH2 2344 7.483 1.168 11.592 -0.3431 0.2107 0.0462 15257TIP3 H1 2345 7.483 1.091 11.537 0.5805 -0.8855 1.4958 15257TIP3 H2 2346 7.470 1.241 11.532 -0.8691 -1.0292 -1.4036 15258TIP3 OH2 2347 3.066 5.691 4.063 0.1910 0.0003 -0.1032 15258TIP3 H1 2348 3.014 5.751 4.117 1.2867 0.2956 0.6565 15258TIP3 H2 2349 3.036 5.604 4.090 -0.4584 0.1747 -0.2386 15259TIP3 OH2 2350 8.033 8.030 11.143 -0.7794 -0.8097 -0.5048 15259TIP3 H1 2351 7.975 8.098 11.108 -0.7194 -1.0111 -1.0032 15259TIP3 H2 2352 8.100 8.018 11.076 -0.5010 -1.0032 -0.1952 15260TIP3 OH2 2353 5.614 7.265 0.551 0.4733 0.7033 -0.0940 15260TIP3 H1 2354 5.555 7.189 0.559 0.7854 0.5864 1.3678 15260TIP3 H2 2355 5.555 7.340 0.549 0.1559 0.4499 -1.6078 15261TIP3 OH2 2356 5.120 4.104 10.788 -0.6722 0.8162 -0.0462 15261TIP3 H1 2357 5.136 4.197 10.769 -0.9207 0.6857 -0.9257 15261TIP3 H2 2358 5.028 4.101 10.815 -0.0059 1.1924 2.5607 15262TIP3 OH2 2359 9.227 8.797 9.427 0.2528 0.3278 0.4560 15262TIP3 H1 2360 9.264 8.727 9.481 0.6536 0.0852 -0.1078 15262TIP3 H2 2361 9.198 8.752 9.347 1.0701 0.8847 -0.1698 15263TIP3 OH2 2362 6.651 9.589 12.444 0.2677 0.3434 0.2331 15263TIP3 H1 2363 6.621 9.643 12.516 -1.8895 -0.9929 0.4077 15263TIP3 H2 2364 6.591 9.514 12.442 1.5320 -0.7275 -1.6322 15264TIP3 OH2 2365 9.957 5.802 1.484 0.2832 0.9239 -0.4762 15264TIP3 H1 2366 9.903 5.728 1.512 0.7942 0.8629 0.3806 15264TIP3 H2 2367 10.033 5.800 1.542 2.2788 -0.2271 -2.9153 15265TIP3 OH2 2368 10.944 8.648 9.500 -0.4929 -0.2521 -0.1528 15265TIP3 H1 2369 10.862 8.689 9.475 -0.4412 1.1979 1.7874 15265TIP3 H2 2370 11.004 8.721 9.517 0.4336 -1.1961 0.8490 15266TIP3 OH2 2371 8.674 3.089 2.452 0.6684 0.4503 0.0383 15266TIP3 H1 2372 8.728 3.010 2.447 -1.0893 -0.7473 -1.2836 15266TIP3 H2 2373 8.693 3.136 2.371 -0.2316 0.0276 -0.4275 15267TIP3 OH2 2374 8.886 7.095 0.215 0.6440 0.4324 0.3886 15267TIP3 H1 2375 8.817 7.090 0.149 0.9364 0.3198 0.0901 15267TIP3 H2 2376 8.845 7.141 0.288 -0.5013 -1.6451 1.1565 15268TIP3 OH2 2377 11.484 9.948 13.065 0.9126 0.0063 0.4831 15268TIP3 H1 2378 11.410 10.008 13.055 0.5639 -0.5066 -0.0830 15268TIP3 H2 2379 11.557 10.004 13.090 0.6134 0.6758 -0.1289 15269TIP3 OH2 2380 1.892 9.063 8.680 0.4121 -0.3052 0.0974 15269TIP3 H1 2381 1.971 9.022 8.714 0.0177 0.5187 2.1518 15269TIP3 H2 2382 1.835 9.073 8.756 -0.9429 0.7810 -0.9895 15270TIP3 OH2 2383 5.397 10.449 13.064 0.0944 0.0568 -0.0676 15270TIP3 H1 2384 5.389 10.359 13.094 -1.5150 -0.3659 -1.6333 15270TIP3 H2 2385 5.350 10.501 13.129 -2.1022 -0.6777 -1.0000 15271TIP3 OH2 2386 10.219 7.677 10.120 0.4203 0.1981 0.0069 15271TIP3 H1 2387 10.282 7.615 10.083 2.4556 1.8711 0.4820 15271TIP3 H2 2388 10.185 7.723 10.043 2.4521 1.6488 -0.1207 15272TIP3 OH2 2389 3.683 8.617 9.361 0.3523 -0.2750 -0.0328 15272TIP3 H1 2390 3.611 8.590 9.304 1.1366 -1.8018 -0.3582 15272TIP3 H2 2391 3.755 8.635 9.301 1.1249 -1.6870 0.4349 15273TIP3 OH2 2392 6.342 2.492 11.527 -0.2537 -0.0780 0.2806 15273TIP3 H1 2393 6.436 2.510 11.531 0.1392 -1.6147 -1.1908 15273TIP3 H2 2394 6.331 2.409 11.573 -1.4536 1.6464 3.4273 15274TIP3 OH2 2395 6.632 7.936 13.590 -0.1916 -0.0971 0.3483 15274TIP3 H1 2396 6.623 8.026 13.558 -1.6517 -0.9139 -1.6932 15274TIP3 H2 2397 6.726 7.918 13.583 0.2319 1.4206 1.3854 15275TIP3 OH2 2398 10.479 6.807 9.737 0.8663 0.4171 -0.4151 15275TIP3 H1 2399 10.493 6.902 9.741 0.5794 0.4857 -0.9878 15275TIP3 H2 2400 10.551 6.774 9.685 1.2758 0.2491 0.2532 15276TIP3 OH2 2401 1.914 0.616 0.494 0.7048 0.5375 -0.3501 15276TIP3 H1 2402 1.829 0.622 0.538 1.0607 1.0238 0.2948 15276TIP3 H2 2403 1.943 0.526 0.510 0.6807 0.6139 0.1377 15277TIP3 OH2 2404 5.678 7.702 10.973 -0.1132 0.4974 -0.0787 15277TIP3 H1 2405 5.737 7.649 10.919 -0.2171 -0.4808 0.7489 15277TIP3 H2 2406 5.675 7.657 11.058 -1.0269 1.2533 0.3127 15278TIP3 OH2 2407 0.311 10.906 10.131 -0.2343 -0.3790 0.3276 15278TIP3 H1 2408 0.403 10.929 10.145 -0.2602 -0.0423 -0.0493 15278TIP3 H2 2409 0.262 10.970 10.184 -0.2845 0.0726 -0.2549 15279TIP3 OH2 2410 1.757 3.864 9.901 -0.5264 0.0740 0.7362 15279TIP3 H1 2411 1.731 3.887 9.811 -0.6018 1.3059 1.0530 15279TIP3 H2 2412 1.775 3.770 9.897 0.1480 0.2258 -0.7360 15280TIP3 OH2 2413 11.282 9.299 9.295 0.0627 -0.9850 -0.3628 15280TIP3 H1 2414 11.256 9.381 9.337 1.0386 -0.1966 -1.2516 15280TIP3 H2 2415 11.253 9.308 9.205 -0.1814 -1.8064 -0.3816 15281TIP3 OH2 2416 2.161 10.504 10.434 -0.6598 -0.3658 -0.0238 15281TIP3 H1 2417 2.075 10.464 10.433 -1.2785 0.7931 -2.4889 15281TIP3 H2 2418 2.188 10.505 10.342 0.6078 2.0666 0.2847 15282TIP3 OH2 2419 2.242 4.442 9.750 0.2284 -0.1045 0.1591 15282TIP3 H1 2420 2.200 4.368 9.706 -0.3000 0.3712 -0.1553 15282TIP3 H2 2421 2.290 4.487 9.681 0.3140 0.0058 0.2901 15283TIP3 OH2 2422 6.289 4.009 8.895 0.1899 -0.1361 0.3411 15283TIP3 H1 2423 6.199 3.992 8.868 -0.1412 2.3720 -0.3321 15283TIP3 H2 2424 6.305 4.100 8.870 2.1600 0.1910 2.4749 15284TIP3 OH2 2425 9.324 11.179 12.422 -0.4316 -0.4729 -0.3798 15284TIP3 H1 2426 9.325 11.172 12.518 1.2200 -0.2116 -0.3382 15284TIP3 H2 2427 9.300 11.091 12.392 -0.8430 -0.5911 0.2762 15285TIP3 OH2 2428 6.427 1.675 10.499 -0.3087 0.1242 -0.4332 15285TIP3 H1 2429 6.404 1.749 10.444 0.2073 -0.8872 -2.0572 15285TIP3 H2 2430 6.495 1.628 10.451 -2.1504 -2.6562 -0.5460 15286TIP3 OH2 2431 8.056 9.802 11.539 0.2485 0.4905 -0.6742 15286TIP3 H1 2432 7.985 9.772 11.596 0.8100 2.3722 1.1501 15286TIP3 H2 2433 8.027 9.888 11.509 0.8092 0.3319 -1.6907 15287TIP3 OH2 2434 1.716 5.211 10.607 0.1383 0.6736 0.6082 15287TIP3 H1 2435 1.811 5.200 10.605 -0.0353 -1.2407 1.1358 15287TIP3 H2 2436 1.684 5.157 10.535 -0.6082 0.4808 1.0706 15288TIP3 OH2 2437 4.223 8.821 1.429 -0.5223 0.0919 0.5438 15288TIP3 H1 2438 4.260 8.902 1.394 -1.3549 1.3673 2.4098 15288TIP3 H2 2439 4.278 8.801 1.505 0.0931 -1.5219 -0.2797 15289TIP3 OH2 2440 5.599 9.181 11.531 0.1276 0.3132 -0.5295 15289TIP3 H1 2441 5.668 9.240 11.561 -0.7868 0.4965 1.3859 15289TIP3 H2 2442 5.528 9.193 11.595 -0.2748 -2.5015 -0.3331 15290TIP3 OH2 2443 4.936 1.713 11.740 0.4325 0.1488 -0.0729 15290TIP3 H1 2444 4.861 1.712 11.681 0.2266 -1.6272 0.1430 15290TIP3 H2 2445 5.011 1.735 11.685 -0.2138 1.8579 -0.3070 15291TIP3 OH2 2446 11.409 4.967 1.070 -0.1760 -0.1697 0.1543 15291TIP3 H1 2447 11.354 5.021 1.126 -1.7059 -0.9378 -0.5463 15291TIP3 H2 2448 11.467 5.029 1.026 -1.9042 0.9590 -0.6726 15292TIP3 OH2 2449 5.047 4.195 13.430 0.3610 0.4351 0.1635 15292TIP3 H1 2450 5.078 4.118 13.383 -1.4263 0.1432 -0.6358 15292TIP3 H2 2451 5.058 4.267 13.368 -0.9032 0.2525 -0.2971 15293TIP3 OH2 2452 3.235 10.257 2.642 -0.4486 0.4505 0.6980 15293TIP3 H1 2453 3.148 10.292 2.663 -0.2455 1.3441 0.1249 15293TIP3 H2 2454 3.260 10.303 2.562 -0.5341 -1.7063 -0.6295 15294TIP3 OH2 2455 10.103 8.962 1.652 0.1650 0.2801 -0.3975 15294TIP3 H1 2456 10.194 8.987 1.633 -0.4385 1.6541 -1.7500 15294TIP3 H2 2457 10.102 8.941 1.745 1.5322 1.9110 0.0291 15295TIP3 OH2 2458 1.404 8.325 11.764 -0.0336 -0.3629 0.6438 15295TIP3 H1 2459 1.319 8.284 11.744 -0.8477 1.6064 -0.2178 15295TIP3 H2 2460 1.384 8.389 11.832 0.8414 -0.1262 0.6825 15296TIP3 OH2 2461 0.905 8.480 3.242 0.0741 0.1559 1.1915 15296TIP3 H1 2462 0.857 8.408 3.285 -1.1082 0.5678 0.6122 15296TIP3 H2 2463 0.876 8.476 3.151 2.4103 -0.5943 0.4112 15297TIP3 OH2 2464 3.256 2.061 12.107 -0.2677 0.9341 0.0320 15297TIP3 H1 2465 3.198 2.137 12.117 -1.2263 0.4537 -1.5007 15297TIP3 H2 2466 3.204 1.987 12.138 0.7939 0.8810 1.8747 15298TIP3 OH2 2467 3.663 6.280 9.843 -0.1607 0.0072 0.5305 15298TIP3 H1 2468 3.585 6.310 9.796 0.7272 0.4606 -0.6959 15298TIP3 H2 2469 3.737 6.315 9.793 0.8504 -0.6530 1.5012 15299TIP3 OH2 2470 9.418 11.193 9.930 0.1011 -0.6360 0.2507 15299TIP3 H1 2471 9.507 11.222 9.909 0.0190 -1.6637 -1.8015 15299TIP3 H2 2472 9.403 11.223 10.020 1.5060 1.8843 -0.2865 15300TIP3 OH2 2473 9.539 4.880 8.415 -0.3792 -0.2911 -0.2374 15300TIP3 H1 2474 9.625 4.897 8.376 -1.7374 1.2128 -2.8789 15300TIP3 H2 2475 9.495 4.965 8.413 -1.6641 -0.8546 1.8623 15301TIP3 OH2 2476 9.322 2.716 9.462 0.1086 -0.1858 0.4135 15301TIP3 H1 2477 9.250 2.691 9.406 -1.1989 -0.0412 1.9549 15301TIP3 H2 2478 9.330 2.811 9.450 -1.3348 0.1425 1.7021 15302TIP3 OH2 2479 4.961 5.874 10.744 -0.0097 -0.1918 0.3247 15302TIP3 H1 2480 4.973 5.799 10.801 1.3630 -0.1543 0.1216 15302TIP3 H2 2481 5.048 5.894 10.712 -0.7501 -0.3491 -1.9759 15303TIP3 OH2 2482 9.713 9.130 2.667 -0.8719 0.0202 0.2201 15303TIP3 H1 2483 9.686 9.129 2.759 -0.6255 -0.5489 0.2891 15303TIP3 H2 2484 9.690 9.043 2.635 0.7724 -0.4551 0.2500 15304TIP3 OH2 2485 3.773 0.867 8.015 0.2142 0.3623 -0.0773 15304TIP3 H1 2486 3.722 0.841 8.092 0.6753 -0.8698 -0.1704 15304TIP3 H2 2487 3.761 0.962 8.010 -0.5879 0.3390 0.9594 15305TIP3 OH2 2488 11.107 10.011 11.028 0.0824 0.0535 0.1983 15305TIP3 H1 2489 11.155 9.953 10.969 0.0763 -1.0124 1.1886 15305TIP3 H2 2490 11.128 10.099 10.999 2.5254 -0.3642 0.4971 15306TIP3 OH2 2491 2.526 8.614 11.985 0.2738 -0.2099 -0.1136 15306TIP3 H1 2492 2.523 8.601 11.890 -1.8932 1.3070 -0.3116 15306TIP3 H2 2493 2.456 8.558 12.019 -2.6318 3.1656 -0.0382 15307TIP3 OH2 2494 2.627 2.468 9.862 -0.4723 0.2686 -0.3124 15307TIP3 H1 2495 2.613 2.422 9.944 1.7927 0.7046 0.3993 15307TIP3 H2 2496 2.693 2.535 9.883 -0.3336 0.8343 -2.3204 15308TIP3 OH2 2497 7.542 4.024 2.000 -0.2128 -0.0838 0.4545 15308TIP3 H1 2498 7.465 4.020 1.943 -0.0185 -1.7567 0.2713 15308TIP3 H2 2499 7.602 3.960 1.964 0.2205 -0.6414 2.0957 15309TIP3 OH2 2500 1.289 8.781 5.104 0.0295 -0.0522 -0.3876 15309TIP3 H1 2501 1.239 8.840 5.159 0.0853 0.8948 -1.3214 15309TIP3 H2 2502 1.370 8.765 5.153 0.6688 1.8465 -0.7494 15310TIP3 OH2 2503 6.077 7.406 13.204 -0.6447 -0.0252 -0.2847 15310TIP3 H1 2504 6.154 7.363 13.165 0.2777 1.4851 -0.1974 15310TIP3 H2 2505 6.112 7.485 13.245 -2.1423 0.2704 0.4803 15311TIP3 OH2 2506 10.498 3.529 10.716 -0.4854 0.2611 0.2679 15311TIP3 H1 2507 10.522 3.500 10.629 -0.1265 0.9965 0.1190 15311TIP3 H2 2508 10.581 3.550 10.759 -0.7021 0.6464 0.5127 15312TIP3 OH2 2509 9.031 3.398 9.656 0.2492 -0.6954 0.6196 15312TIP3 H1 2510 8.952 3.450 9.674 -0.1218 -0.2522 -1.9924 15312TIP3 H2 2511 8.997 3.316 9.619 0.9881 -1.3595 1.3604 15313TIP3 OH2 2512 9.203 9.520 11.351 -0.0009 1.0044 -0.1092 15313TIP3 H1 2513 9.178 9.440 11.305 1.2551 0.7218 -0.3379 15313TIP3 H2 2514 9.206 9.587 11.283 1.7817 0.6027 -0.4710 15314TIP3 OH2 2515 11.316 1.047 11.839 -0.1329 -0.6487 0.6278 15314TIP3 H1 2516 11.378 0.989 11.883 0.2796 -1.9371 -1.4848 15314TIP3 H2 2517 11.247 0.989 11.807 -0.6839 0.2827 0.0854 15315TIP3 OH2 2518 10.666 10.422 1.040 -0.2814 -0.0786 -0.1849 15315TIP3 H1 2519 10.672 10.471 1.122 1.5430 -1.2607 0.4590 15315TIP3 H2 2520 10.665 10.490 0.972 -1.9055 0.9286 0.7671 15316TIP3 OH2 2521 2.406 5.505 3.515 0.3098 0.4501 0.2357 15316TIP3 H1 2522 2.372 5.564 3.448 1.3593 0.6768 -0.1097 15316TIP3 H2 2523 2.482 5.464 3.475 0.2094 -0.3586 0.8505 15317TIP3 OH2 2524 3.008 6.872 0.857 0.1681 -0.4924 0.0516 15317TIP3 H1 2525 2.924 6.916 0.849 0.1810 -0.3770 0.5368 15317TIP3 H2 2526 2.998 6.813 0.932 -0.2280 -2.1908 -1.2566 15318TIP3 OH2 2527 9.526 4.479 10.449 0.7124 0.1447 -0.3851 15318TIP3 H1 2528 9.529 4.569 10.415 1.5826 -0.1432 -1.1337 15318TIP3 H2 2529 9.466 4.434 10.390 -1.6758 0.7531 1.4250 15319TIP3 OH2 2530 0.963 5.247 0.516 -0.8980 0.2736 0.2937 15319TIP3 H1 2531 0.935 5.179 0.578 -0.8518 1.5150 1.7252 15319TIP3 H2 2532 0.883 5.269 0.467 -1.1027 -0.1881 0.4076 15320TIP3 OH2 2533 1.308 0.495 1.287 -0.8612 0.3222 -0.2854 15320TIP3 H1 2534 1.334 0.442 1.362 0.2135 -0.9364 -1.5158 15320TIP3 H2 2535 1.307 0.435 1.213 -0.7137 1.7745 -1.5247 15321TIP3 OH2 2536 11.435 8.431 13.024 -0.4438 0.3846 -0.1149 15321TIP3 H1 2537 11.477 8.499 12.970 0.5511 -1.0516 -1.2148 15321TIP3 H2 2538 11.351 8.414 12.980 -1.1530 1.5386 0.7183 15322TIP3 OH2 2539 6.439 6.243 1.646 0.6540 0.2085 0.0406 15322TIP3 H1 2540 6.392 6.213 1.723 -0.7004 -1.0406 -1.2163 15322TIP3 H2 2541 6.453 6.337 1.661 -1.0539 0.3195 1.0594 15323TIP3 OH2 2542 6.662 5.526 1.658 0.6248 0.2737 0.0596 15323TIP3 H1 2543 6.676 5.619 1.678 1.6320 -0.0315 0.8939 15323TIP3 H2 2544 6.694 5.517 1.568 -0.4588 0.9331 -0.4066 15324TIP3 OH2 2545 4.019 3.985 3.353 0.2392 -0.2306 -0.4496 15324TIP3 H1 2546 4.025 3.916 3.419 -1.2331 -1.6975 -1.7543 15324TIP3 H2 2547 4.105 3.985 3.311 0.1321 -1.5754 -0.7000 15325TIP3 OH2 2548 5.555 7.013 8.837 -0.1487 -0.0670 0.8846 15325TIP3 H1 2549 5.597 7.033 8.754 -0.5320 0.0499 0.7162 15325TIP3 H2 2550 5.484 7.077 8.844 -0.6447 -0.6095 0.9014 15326TIP3 OH2 2551 11.412 8.915 11.310 -0.5493 -0.2714 -0.4540 15326TIP3 H1 2552 11.365 8.940 11.389 0.3510 -0.9249 0.3126 15326TIP3 H2 2553 11.377 8.972 11.242 0.0471 1.6862 0.8003 15327TIP3 OH2 2554 2.094 9.288 12.201 -0.1866 0.1177 -0.3338 15327TIP3 H1 2555 2.140 9.269 12.283 0.8070 -0.4828 -1.0000 15327TIP3 H2 2556 2.004 9.304 12.226 -0.4396 -2.4593 0.6539 15328TIP3 OH2 2557 0.914 9.447 0.970 0.2734 0.6320 -0.1918 15328TIP3 H1 2558 0.934 9.400 1.051 1.8287 -0.2905 -1.0470 15328TIP3 H2 2559 0.895 9.536 0.998 1.2600 0.4552 1.1539 15329TIP3 OH2 2560 3.269 8.525 11.888 -0.8841 0.2673 0.4161 15329TIP3 H1 2561 3.287 8.481 11.805 0.0334 -1.7893 1.6368 15329TIP3 H2 2562 3.220 8.604 11.863 -0.9957 -0.4914 -2.0217 15330TIP3 OH2 2563 8.060 0.185 11.879 0.4423 -0.4171 -0.2249 15330TIP3 H1 2564 8.131 0.143 11.929 0.0267 0.5483 1.2325 15330TIP3 H2 2565 8.075 0.279 11.891 -0.3747 -0.1855 -0.9461 15331TIP3 OH2 2566 5.376 7.397 9.669 0.2295 -0.0151 0.2182 15331TIP3 H1 2567 5.433 7.346 9.727 0.1658 0.1986 0.4695 15331TIP3 H2 2568 5.374 7.347 9.588 0.5618 -0.1618 0.2975 15332TIP3 OH2 2569 1.841 10.515 0.206 -0.3238 -0.2092 0.9476 15332TIP3 H1 2570 1.836 10.611 0.212 0.0536 -0.2151 1.4474 15332TIP3 H2 2571 1.832 10.496 0.113 -0.4564 0.3118 0.8515 15333TIP3 OH2 2572 4.351 7.972 13.115 0.0147 0.3304 -0.1851 15333TIP3 H1 2573 4.405 8.027 13.171 -0.9081 1.0830 -0.0236 15333TIP3 H2 2574 4.352 7.886 13.158 1.0327 0.3348 -0.1678 15334TIP3 OH2 2575 2.799 1.834 3.460 -0.2139 0.4870 -0.2961 15334TIP3 H1 2576 2.796 1.910 3.402 1.3173 0.9257 0.1593 15334TIP3 H2 2577 2.762 1.763 3.408 -0.7824 1.3203 -1.0654 15335TIP3 OH2 2578 1.557 9.171 10.700 0.1566 0.4216 -0.6618 15335TIP3 H1 2579 1.575 9.185 10.607 2.0091 -2.9469 -0.9727 15335TIP3 H2 2580 1.465 9.194 10.710 -0.4146 -0.2052 -3.6037 15336TIP3 OH2 2581 4.556 9.190 10.782 -0.7880 0.2228 -0.5583 15336TIP3 H1 2582 4.609 9.154 10.853 -1.5558 -3.4981 -1.6740 15336TIP3 H2 2583 4.606 9.171 10.703 -2.0301 0.1582 -1.3434 15337TIP3 OH2 2584 8.965 0.837 10.240 -0.8041 -0.1399 0.0865 15337TIP3 H1 2585 8.983 0.861 10.148 0.6683 -1.9858 -0.1611 15337TIP3 H2 2586 8.926 0.916 10.277 4.3065 3.1255 -0.4590 15338TIP3 OH2 2587 6.213 9.872 9.098 0.0569 -0.0016 0.3864 15338TIP3 H1 2588 6.169 9.803 9.049 1.9423 -1.4979 0.6593 15338TIP3 H2 2589 6.252 9.827 9.173 1.3565 1.3248 0.5572 15339TIP3 OH2 2590 5.687 8.550 9.714 -0.5410 -0.2245 0.1429 15339TIP3 H1 2591 5.732 8.490 9.655 1.0668 0.0411 1.0283 15339TIP3 H2 2592 5.704 8.515 9.802 1.0832 1.8098 0.7508 15340TIP3 OH2 2593 3.171 8.918 9.513 0.1354 0.5499 0.0675 15340TIP3 H1 2594 3.222 8.999 9.516 1.1790 -0.1132 0.8894 15340TIP3 H2 2595 3.218 8.862 9.452 -1.2009 0.9259 -1.3777 15341TIP3 OH2 2596 9.076 9.530 11.599 0.2417 0.7998 -0.4316 15341TIP3 H1 2597 9.108 9.522 11.510 0.1431 0.5483 -0.4436 15341TIP3 H2 2598 9.101 9.619 11.625 0.8675 0.6398 -0.4700 15342TIP3 OH2 2599 1.673 9.014 12.776 -0.0619 0.7710 0.4243 15342TIP3 H1 2600 1.743 8.982 12.832 -0.5731 1.2586 1.3646 15342TIP3 H2 2601 1.611 9.056 12.836 -0.8307 0.9394 -0.4579 15343TIP3 OH2 2602 2.559 4.991 11.168 0.5032 -0.1338 -0.1292 15343TIP3 H1 2603 2.527 4.964 11.254 0.1199 -0.2097 -0.2919 15343TIP3 H2 2604 2.628 5.055 11.187 -1.7229 2.3477 0.2374 15344TIP3 OH2 2605 0.352 5.217 2.391 -0.0504 0.3873 -0.1518 15344TIP3 H1 2606 0.418 5.159 2.430 -0.1012 1.2362 1.2567 15344TIP3 H2 2607 0.395 5.302 2.385 -0.0237 0.2775 -2.0780 15345TIP3 OH2 2608 6.128 11.239 13.507 -0.9458 -0.0369 0.3270 15345TIP3 H1 2609 6.220 11.250 13.532 -0.3094 -2.0547 -0.8741 15345TIP3 H2 2610 6.080 11.235 13.589 -0.2480 2.6539 0.9774 15346TIP3 OH2 2611 11.143 4.283 2.666 -0.2264 -0.0612 -0.6226 15346TIP3 H1 2612 11.095 4.200 2.665 -1.6626 0.7208 0.1589 15346TIP3 H2 2613 11.195 4.281 2.585 -0.1109 -1.7671 -0.5444 15347TIP3 OH2 2614 11.387 7.715 1.247 0.0477 -0.5131 -0.0297 15347TIP3 H1 2615 11.300 7.753 1.243 -0.0560 -0.7034 0.4073 15347TIP3 H2 2616 11.413 7.705 1.155 0.2201 0.9151 -0.1627 15348TIP3 OH2 2617 4.338 3.445 2.411 0.2157 -0.1424 0.1962 15348TIP3 H1 2618 4.428 3.412 2.421 0.3655 0.2616 0.1711 15348TIP3 H2 2619 4.316 3.481 2.497 0.1599 -0.0273 0.1327 15349TIP3 OH2 2620 3.019 2.441 0.141 -0.3927 -0.4403 0.4491 15349TIP3 H1 2621 3.053 2.465 0.227 -2.7295 0.0241 1.3323 15349TIP3 H2 2622 3.003 2.347 0.146 1.7182 -0.8868 -0.3724 15350TIP3 OH2 2623 1.554 3.793 1.063 -0.6717 -0.3200 -0.6419 15350TIP3 H1 2624 1.576 3.883 1.039 -0.1986 -0.7871 -2.0344 15350TIP3 H2 2625 1.507 3.802 1.147 -0.4354 1.1896 -0.6350 15351TIP3 OH2 2626 5.857 10.508 10.128 -0.0509 0.0176 -0.2091 15351TIP3 H1 2627 5.935 10.538 10.082 -2.1706 0.6980 -3.6913 15351TIP3 H2 2628 5.846 10.417 10.101 0.1701 -0.4990 1.3152 15352TIP3 OH2 2629 10.720 7.532 12.852 0.0607 -0.4894 -0.1885 15352TIP3 H1 2630 10.718 7.625 12.875 -2.7022 -0.7183 0.9805 15352TIP3 H2 2631 10.697 7.530 12.759 1.8132 0.0123 -0.6764 15353TIP3 OH2 2632 1.281 7.888 0.314 -0.3768 -0.1215 -0.2298 15353TIP3 H1 2633 1.216 7.954 0.289 0.3672 0.7705 0.1388 15353TIP3 H2 2634 1.304 7.845 0.232 -2.0981 -1.0933 -0.2526 15354TIP3 OH2 2635 5.475 4.050 13.103 0.2847 -0.2256 -0.2518 15354TIP3 H1 2636 5.427 4.023 13.024 -0.3900 0.1717 0.0096 15354TIP3 H2 2637 5.445 4.139 13.119 -0.3064 -0.6328 0.9995 15355TIP3 OH2 2638 11.400 0.511 13.542 0.1498 0.0259 -0.2262 15355TIP3 H1 2639 11.305 0.523 13.537 0.2994 0.7447 -1.8774 15355TIP3 H2 2640 11.434 0.596 13.568 0.4289 0.2036 -1.1249 15356TIP3 OH2 2641 1.890 9.443 10.327 0.5912 0.2984 -0.1211 15356TIP3 H1 2642 1.913 9.366 10.275 0.4914 -0.3318 0.7378 15356TIP3 H2 2643 1.940 9.515 10.288 0.4451 -0.1346 -1.1289 15357TIP3 OH2 2644 10.071 3.007 12.575 -0.0285 -0.2683 0.1407 15357TIP3 H1 2645 10.039 3.044 12.493 1.0969 -1.0835 -0.7054 15357TIP3 H2 2646 10.057 3.076 12.640 -1.0044 0.3680 -0.7138 15358TIP3 OH2 2647 11.574 0.717 9.778 -0.8193 0.4073 -0.1407 15358TIP3 H1 2648 11.667 0.739 9.778 -0.1176 -2.2191 0.0894 15358TIP3 H2 2649 11.539 0.756 9.859 0.2992 0.5529 0.2823 15359TIP3 OH2 2650 1.228 9.332 11.343 -0.3696 0.6932 0.1868 15359TIP3 H1 2651 1.302 9.372 11.297 -0.1326 -0.2258 -0.2551 15359TIP3 H2 2652 1.196 9.401 11.401 -0.1654 1.6217 -0.7640 15360TIP3 OH2 2653 3.082 3.973 9.735 0.2233 -0.4239 0.2650 15360TIP3 H1 2654 3.048 4.025 9.808 -0.2908 0.4616 -0.5643 15360TIP3 H2 2655 3.035 3.890 9.740 0.2705 -0.4128 0.9890 15361TIP3 OH2 2656 2.998 4.771 9.701 -0.4104 -0.3035 0.6223 15361TIP3 H1 2657 2.940 4.847 9.702 0.5564 0.4646 1.7445 15361TIP3 H2 2658 2.988 4.732 9.788 -0.6137 -1.2620 0.1873 15362TIP3 OH2 2659 9.793 6.993 2.582 -0.4489 -0.0496 -0.5126 15362TIP3 H1 2660 9.789 7.023 2.491 -1.9542 0.0817 -0.4199 15362TIP3 H2 2661 9.752 6.906 2.580 0.7434 -0.6442 -0.1759 15363TIP3 OH2 2662 1.963 1.111 10.580 -0.1909 0.3524 0.8603 15363TIP3 H1 2663 1.874 1.117 10.616 -0.5288 -0.1622 0.1198 15363TIP3 H2 2664 1.995 1.201 10.580 -2.1386 1.2169 -2.4448 15364TIP3 OH2 2665 2.430 7.876 11.176 0.0923 -0.3737 -0.4411 15364TIP3 H1 2666 2.496 7.835 11.121 0.5560 -0.4808 0.1874 15364TIP3 H2 2667 2.402 7.953 11.127 1.1952 0.0659 -0.3984 15365TIP3 OH2 2668 3.687 9.869 2.483 -0.4309 -0.3758 -0.2059 15365TIP3 H1 2669 3.645 9.786 2.505 1.0299 -0.8937 0.8650 15365TIP3 H2 2670 3.695 9.915 2.566 0.5363 -0.0456 -0.4575 15366TIP3 OH2 2671 6.318 0.673 0.567 -0.2729 -0.1859 -0.2956 15366TIP3 H1 2672 6.262 0.750 0.578 -0.6008 -0.4256 -0.2645 15366TIP3 H2 2673 6.395 0.705 0.521 0.2436 0.4610 0.9767 15367TIP3 OH2 2674 2.124 0.997 10.193 0.3052 0.3591 0.7043 15367TIP3 H1 2675 2.097 0.987 10.102 -0.2869 -0.1848 0.9328 15367TIP3 H2 2676 2.204 1.050 10.189 0.1106 0.5983 -0.1035 15368TIP3 OH2 2677 10.394 10.564 11.134 -0.1176 0.1010 0.0444 15368TIP3 H1 2678 10.339 10.622 11.186 1.3578 -0.3211 2.2320 15368TIP3 H2 2679 10.457 10.622 11.091 -1.2531 0.4390 -1.2233 15369TIP3 OH2 2680 5.135 8.821 9.770 0.8182 0.1268 0.2176 15369TIP3 H1 2681 5.147 8.916 9.779 -0.1227 0.3068 -0.3365 15369TIP3 H2 2682 5.189 8.798 9.695 -0.2751 0.5247 -0.7228 15370TIP3 OH2 2683 6.616 9.228 10.810 -0.1222 -0.5270 0.6876 15370TIP3 H1 2684 6.643 9.319 10.794 -1.4729 -0.0301 1.1387 15370TIP3 H2 2685 6.523 9.234 10.829 -1.0136 -2.3431 -2.4246 15371TIP3 OH2 2686 10.194 8.623 12.645 -0.7616 -0.2405 0.3537 15371TIP3 H1 2687 10.256 8.554 12.671 -0.6853 -0.1110 0.5172 15371TIP3 H2 2688 10.170 8.601 12.555 -0.6230 -0.3981 0.3547 15372TIP3 OH2 2689 1.187 8.791 8.987 -0.3935 0.3291 -0.0073 15372TIP3 H1 2690 1.197 8.855 9.057 1.7730 0.0283 0.0154 15372TIP3 H2 2691 1.276 8.773 8.958 -1.1995 0.0208 -2.4770 15373TIP3 OH2 2692 0.534 9.157 10.753 0.0074 -0.6349 -0.0539 15373TIP3 H1 2693 0.555 9.099 10.827 2.1124 -1.1292 -0.9659 15373TIP3 H2 2694 0.493 9.234 10.794 0.6379 -1.1205 1.5846 15374TIP3 OH2 2695 4.607 9.786 2.465 0.7617 -0.7406 0.0736 15374TIP3 H1 2696 4.549 9.847 2.420 0.8131 -0.7167 0.0387 15374TIP3 H2 2697 4.662 9.749 2.395 1.6171 0.1399 0.2515 15375TIP3 OH2 2698 0.551 7.453 9.336 0.0525 0.1160 -0.5580 15375TIP3 H1 2699 0.486 7.515 9.302 0.8449 -0.2827 -3.0541 15375TIP3 H2 2700 0.502 7.397 9.395 -1.3870 1.1595 -0.6991 15376TIP3 OH2 2701 1.672 3.989 2.214 -0.3053 0.2645 0.5269 15376TIP3 H1 2702 1.688 3.993 2.119 1.8066 -1.2769 0.7599 15376TIP3 H2 2703 1.721 4.063 2.249 3.7092 -2.2475 0.8396 15377TIP3 OH2 2704 1.044 1.708 8.554 -0.4395 0.0629 0.1630 15377TIP3 H1 2705 1.073 1.753 8.475 0.8683 -0.2723 0.4195 15377TIP3 H2 2706 1.001 1.629 8.523 -0.9404 0.4929 -0.2377 15378TIP3 OH2 2707 3.294 11.581 11.924 -0.7430 0.4271 0.3406 15378TIP3 H1 2708 3.380 11.589 11.964 0.3372 -0.4221 -1.6579 15378TIP3 H2 2709 3.262 11.495 11.951 -0.6183 0.4257 0.4785 15379TIP3 OH2 2710 4.229 9.080 1.977 0.0078 0.4863 0.6573 15379TIP3 H1 2711 4.311 9.099 1.933 0.7225 -0.1071 1.6851 15379TIP3 H2 2712 4.225 8.985 1.983 -0.4386 0.5279 1.1782 15380TIP3 OH2 2713 7.500 4.622 11.459 -0.1695 0.0710 0.0406 15380TIP3 H1 2714 7.583 4.598 11.500 -1.0742 -0.8943 1.3861 15380TIP3 H2 2715 7.434 4.577 11.511 -1.6256 1.6476 -0.3546 15381TIP3 OH2 2716 5.996 3.453 1.637 0.4212 -0.6712 0.4299 15381TIP3 H1 2717 6.004 3.360 1.614 -0.2071 -0.5872 -0.1676 15381TIP3 H2 2718 5.989 3.498 1.553 1.0586 -0.0356 0.6996 15382TIP3 OH2 2719 7.144 1.524 9.613 -0.2360 -0.4852 0.3034 15382TIP3 H1 2720 7.181 1.452 9.664 -0.0009 -0.0699 0.7322 15382TIP3 H2 2721 7.051 1.505 9.610 -0.2478 -0.5557 0.8474 15383TIP3 OH2 2722 4.921 3.059 0.287 0.5005 0.6576 0.1036 15383TIP3 H1 2723 4.969 3.043 0.206 0.7530 -0.0031 0.3662 15383TIP3 H2 2724 4.970 3.009 0.353 -1.6539 -1.7383 0.0437 15384TIP3 OH2 2725 4.401 9.602 0.081 0.2122 -0.3820 -0.0212 15384TIP3 H1 2726 4.388 9.559 -0.004 -1.7309 0.4930 -0.2066 15384TIP3 H2 2727 4.496 9.597 0.096 0.6666 -0.1249 -2.4565 15385TIP3 OH2 2728 3.389 4.867 13.073 0.3385 -0.1204 0.2952 15385TIP3 H1 2729 3.449 4.806 13.029 -0.3222 -0.6685 0.1424 15385TIP3 H2 2730 3.435 4.891 13.154 0.1341 -1.7111 0.9119 15386TIP3 OH2 2731 -0.010 4.456 1.376 -0.3596 -0.4513 -0.9778 15386TIP3 H1 2732 -0.025 4.425 1.465 -1.1605 0.1177 -0.9094 15386TIP3 H2 2733 0.058 4.523 1.385 -1.4853 0.6667 -0.5799 15387TIP3 OH2 2734 9.611 6.697 8.228 0.0303 -0.4483 0.5214 15387TIP3 H1 2735 9.651 6.632 8.170 3.0050 1.1136 0.5988 15387TIP3 H2 2736 9.650 6.679 8.314 0.2041 0.8287 0.7285 15388TIP3 OH2 2737 4.575 2.044 12.280 0.0802 0.1247 0.1249 15388TIP3 H1 2738 4.607 2.134 12.270 0.7392 -0.1845 -0.6774 15388TIP3 H2 2739 4.517 2.047 12.356 -0.2724 1.3199 -0.1840 15389TIP3 OH2 2740 4.551 11.331 1.144 1.0506 0.8384 0.7708 15389TIP3 H1 2741 4.551 11.427 1.147 -1.0511 0.9157 0.0975 15389TIP3 H2 2742 4.472 11.309 1.095 1.9674 -1.2465 0.1432 15390TIP3 OH2 2743 4.413 8.374 9.233 -0.1583 0.5219 0.0041 15390TIP3 H1 2744 4.482 8.403 9.293 -0.4353 1.2342 -0.0046 15390TIP3 H2 2745 4.425 8.428 9.155 -0.4001 0.2828 -0.2012 15391TIP3 OH2 2746 8.718 0.705 2.067 0.7510 -0.0268 -0.0968 15391TIP3 H1 2747 8.624 0.719 2.084 0.6615 0.0246 -0.6182 15391TIP3 H2 2748 8.751 0.668 2.149 0.5346 1.1496 0.5501 15392TIP3 OH2 2749 7.846 4.634 10.500 0.6198 -0.1419 0.1568 15392TIP3 H1 2750 7.859 4.725 10.527 -1.4211 -0.0002 0.9171 15392TIP3 H2 2751 7.929 4.608 10.461 0.9730 2.3445 -0.9786 15393TIP3 OH2 2752 3.110 6.775 9.708 -0.2260 0.8523 -0.3727 15393TIP3 H1 2753 3.198 6.765 9.672 0.0956 2.2331 -0.0467 15393TIP3 H2 2754 3.117 6.852 9.765 -1.8632 1.5506 -1.0620 15394TIP3 OH2 2755 11.506 8.063 11.492 0.0795 0.2463 -0.2323 15394TIP3 H1 2756 11.418 8.066 11.530 0.8543 -1.6791 1.9862 15394TIP3 H2 2757 11.509 7.981 11.444 -0.0408 1.4578 -2.4246 15395TIP3 OH2 2758 4.448 2.001 13.414 -0.4903 0.0487 -0.3582 15395TIP3 H1 2759 4.517 2.020 13.477 0.2347 -0.0209 -1.1091 15395TIP3 H2 2760 4.367 2.030 13.457 0.0488 0.4984 0.3749 15396TIP3 OH2 2761 7.512 10.429 10.659 0.2589 0.3287 0.5747 15396TIP3 H1 2762 7.601 10.418 10.693 0.8148 -1.4670 -1.2537 15396TIP3 H2 2763 7.476 10.340 10.656 -1.0356 0.8461 -0.1823 15397TIP3 OH2 2764 2.564 4.341 3.704 0.0633 -0.5592 -0.8340 15397TIP3 H1 2765 2.473 4.310 3.705 0.3414 -1.4052 -0.6863 15397TIP3 H2 2766 2.570 4.398 3.781 -0.2720 -0.7114 -0.6895 15398TIP3 OH2 2767 5.980 4.160 1.765 0.6128 -0.2097 -0.1326 15398TIP3 H1 2768 5.941 4.075 1.782 0.5339 -0.3561 -1.0013 15398TIP3 H2 2769 6.001 4.159 1.672 0.6877 0.6881 -0.1403 15399TIP3 OH2 2770 2.148 6.711 1.801 -0.1577 -0.1555 0.1186 15399TIP3 H1 2771 2.240 6.738 1.804 0.1768 -1.2574 0.1896 15399TIP3 H2 2772 2.125 6.715 1.708 0.2805 -0.8833 -0.0257 15400TIP3 OH2 2773 3.708 2.074 12.932 -0.5152 0.6666 -0.0705 15400TIP3 H1 2774 3.800 2.048 12.920 -0.2365 1.4245 0.3556 15400TIP3 H2 2775 3.659 2.011 12.879 0.2211 0.0280 -0.0216 15401TIP3 OH2 2776 1.875 3.177 10.785 -0.5316 0.2058 0.0712 15401TIP3 H1 2777 1.964 3.143 10.786 -0.2377 0.9566 0.0448 15401TIP3 H2 2778 1.822 3.103 10.755 0.0561 -0.2931 0.2280 15402TIP3 OH2 2779 9.776 10.026 0.584 -0.0556 -0.0867 0.1202 15402TIP3 H1 2780 9.738 10.091 0.642 0.0726 0.8973 -0.8678 15402TIP3 H2 2781 9.756 10.057 0.496 1.4306 -0.5037 -0.4038 15403TIP3 OH2 2782 5.660 4.359 3.688 -0.0148 0.2855 0.4263 15403TIP3 H1 2783 5.663 4.266 3.664 -2.2766 0.2321 0.1001 15403TIP3 H2 2784 5.687 4.362 3.780 0.3043 -0.6457 0.3713 15404TIP3 OH2 2785 1.428 4.033 9.624 -0.4710 -0.7250 -1.0290 15404TIP3 H1 2786 1.483 4.109 9.607 0.1932 0.0122 3.2700 15404TIP3 H2 2787 1.489 3.960 9.635 -0.1580 -0.0945 2.7898 15405TIP3 OH2 2788 1.180 2.875 0.239 -0.3740 0.1086 -0.3134 15405TIP3 H1 2789 1.138 2.797 0.276 -0.4883 0.3017 -0.0346 15405TIP3 H2 2790 1.196 2.932 0.314 1.6804 -0.5431 -0.1769 15406TIP3 OH2 2791 1.857 0.966 1.617 -0.1334 -0.1423 0.1970 15406TIP3 H1 2792 1.781 0.913 1.642 0.3894 -1.2247 -0.4396 15406TIP3 H2 2793 1.826 1.056 1.622 -1.1348 -0.5162 1.0275 15407TIP3 OH2 2794 0.690 5.516 3.091 0.4561 0.4469 0.4108 15407TIP3 H1 2795 0.689 5.543 3.000 -1.1161 0.2181 0.3411 15407TIP3 H2 2796 0.653 5.428 3.091 1.7243 -0.1222 1.1278 15408TIP3 OH2 2797 0.196 6.193 13.168 -0.2642 -0.0806 0.1623 15408TIP3 H1 2798 0.119 6.140 13.187 -0.8608 -0.0934 -2.0843 15408TIP3 H2 2799 0.175 6.279 13.205 -0.7536 -0.4500 0.7672 15409TIP3 OH2 2800 7.873 2.117 0.063 -0.4323 0.1717 0.3729 15409TIP3 H1 2801 7.941 2.050 0.054 -1.1345 -0.4241 -0.7556 15409TIP3 H2 2802 7.921 2.199 0.074 0.4613 -0.3349 0.3159 15410TIP3 OH2 2803 2.688 10.745 8.838 0.4308 -0.3109 0.4752 15410TIP3 H1 2804 2.629 10.705 8.774 -0.5236 0.6608 0.7167 15410TIP3 H2 2805 2.745 10.802 8.786 0.6304 -0.6449 0.3281 15411TIP3 OH2 2806 3.047 6.527 0.936 -0.0221 -0.4283 -0.3326 15411TIP3 H1 2807 3.066 6.440 0.900 0.6617 -1.1499 1.6315 15411TIP3 H2 2808 3.068 6.519 1.029 -0.1756 1.7974 -0.0663 15412TIP3 OH2 2809 3.694 0.243 12.658 0.5890 0.5672 0.1613 15412TIP3 H1 2810 3.775 0.194 12.670 -0.0942 -0.5028 0.5459 15412TIP3 H2 2811 3.719 0.335 12.673 1.2246 0.0364 3.0573 15413TIP3 OH2 2812 4.298 9.278 13.140 0.9672 0.3933 0.6179 15413TIP3 H1 2813 4.371 9.255 13.083 1.3984 1.6582 0.6193 15413TIP3 H2 2814 4.297 9.210 13.207 0.8888 -0.7290 -0.4849 15414TIP3 OH2 2815 10.232 4.338 9.812 -0.0548 0.4603 -0.0209 15414TIP3 H1 2816 10.243 4.409 9.749 -1.3673 0.3711 -0.3917 15414TIP3 H2 2817 10.281 4.366 9.889 -0.1487 1.5445 -0.3412 15415TIP3 OH2 2818 3.123 6.599 12.053 0.3414 0.7182 0.2411 15415TIP3 H1 2819 3.073 6.521 12.029 1.5774 -0.3351 0.9088 15415TIP3 H2 2820 3.210 6.583 12.016 0.3145 2.3237 -0.5854 15416TIP3 OH2 2821 1.205 4.786 10.840 -0.0008 0.2977 -0.4813 15416TIP3 H1 2822 1.119 4.810 10.805 -0.7561 -2.2695 -0.5378 15416TIP3 H2 2823 1.198 4.803 10.934 -1.0344 -0.9911 -0.2925 15417TIP3 OH2 2824 4.959 10.066 10.960 0.1508 0.0743 0.2841 15417TIP3 H1 2825 4.937 9.982 10.999 -1.9165 0.4589 0.0832 15417TIP3 H2 2826 4.875 10.102 10.931 0.8189 2.6612 1.2483 15418TIP3 OH2 2827 3.877 4.767 12.325 -0.3305 -0.1932 -0.3380 15418TIP3 H1 2828 3.791 4.754 12.365 -1.0126 1.4650 -1.1814 15418TIP3 H2 2829 3.933 4.703 12.369 -1.3497 0.5457 2.2274 15419TIP3 OH2 2830 0.391 11.404 13.280 -0.1449 -0.7214 0.9321 15419TIP3 H1 2831 0.329 11.387 13.209 -1.7489 0.1629 2.0622 15419TIP3 H2 2832 0.397 11.500 13.284 1.5138 -0.7873 0.7006 15420TIP3 OH2 2833 4.096 8.822 2.144 -0.1921 0.1019 0.2659 15420TIP3 H1 2834 4.022 8.773 2.109 -1.1914 -0.5128 2.9361 15420TIP3 H2 2835 4.170 8.761 2.140 -0.6477 -0.4790 0.6110 15421TIP3 OH2 2836 10.686 10.113 12.272 0.7678 0.2565 0.1712 15421TIP3 H1 2837 10.625 10.119 12.199 2.6165 0.8066 -1.4090 15421TIP3 H2 2838 10.691 10.201 12.307 0.3004 0.1062 0.6320 15422TIP3 OH2 2839 10.488 11.458 12.527 -0.3628 -0.0144 -0.4636 15422TIP3 H1 2840 10.441 11.483 12.607 0.0608 -0.1299 -0.1731 15422TIP3 H2 2841 10.420 11.447 12.461 -0.7099 0.1716 -0.1392 15423TIP3 OH2 2842 0.802 4.279 12.888 0.3457 -0.1603 -0.5742 15423TIP3 H1 2843 0.739 4.227 12.939 -0.1842 0.3137 -0.7330 15423TIP3 H2 2844 0.752 4.308 12.811 0.4755 1.0276 -0.2249 15424TIP3 OH2 2845 2.668 2.693 3.160 -0.1953 0.1948 -0.1848 15424TIP3 H1 2846 2.637 2.619 3.213 -2.4934 1.7612 0.8244 15424TIP3 H2 2847 2.735 2.655 3.104 -2.1353 -2.9878 -0.6418 15425TIP3 OH2 2848 0.297 5.851 1.207 -0.2022 -0.3684 0.3212 15425TIP3 H1 2849 0.355 5.816 1.274 -1.2444 -0.7109 1.0658 15425TIP3 H2 2850 0.286 5.943 1.230 1.8503 0.3202 -1.1476 15426TIP3 OH2 2851 3.529 7.331 10.643 -0.3512 -0.6813 -0.3388 15426TIP3 H1 2852 3.482 7.414 10.636 -0.3303 -0.6989 -0.6698 15426TIP3 H2 2853 3.523 7.308 10.736 0.2310 0.0417 -0.1086 15427TIP3 OH2 2854 6.509 8.293 3.086 -0.3260 0.3224 -0.1697 15427TIP3 H1 2855 6.482 8.202 3.085 -2.3590 0.8466 0.8471 15427TIP3 H2 2856 6.439 8.339 3.133 1.7509 2.0745 1.4864 15428TIP3 OH2 2857 1.272 4.844 3.260 -0.2857 0.0475 -0.3640 15428TIP3 H1 2858 1.350 4.878 3.216 -1.5288 3.2464 -0.4111 15428TIP3 H2 2859 1.207 4.837 3.190 -1.3461 2.0834 0.3296 15429TIP3 OH2 2860 2.842 1.712 10.493 -0.5702 -0.7024 0.2950 15429TIP3 H1 2861 2.935 1.736 10.488 -1.0792 1.3394 -0.8069 15429TIP3 H2 2862 2.806 1.772 10.558 -1.4225 -0.1971 -0.6109 15430TIP3 OH2 2863 0.764 6.919 12.001 0.1643 -0.1341 -0.4347 15430TIP3 H1 2864 0.846 6.880 12.033 -0.3245 -1.2664 -0.5274 15430TIP3 H2 2865 0.764 6.900 11.907 0.9236 1.9576 -0.9036 15431TIP3 OH2 2866 9.075 8.165 11.670 0.1902 0.1292 -0.0651 15431TIP3 H1 2867 9.107 8.173 11.759 -0.5909 2.3736 0.0934 15431TIP3 H2 2868 8.981 8.145 11.680 0.1081 0.3502 -0.3681 15432TIP3 OH2 2869 10.475 9.695 12.344 0.2452 -0.1343 -0.4214 15432TIP3 H1 2870 10.517 9.738 12.419 -1.2160 0.5184 0.0593 15432TIP3 H2 2871 10.513 9.739 12.268 0.1908 0.7021 0.0137 15433TIP3 OH2 2872 4.523 1.875 11.797 -0.0757 0.2127 -0.8089 15433TIP3 H1 2873 4.463 1.902 11.866 0.3848 -0.3747 -0.1577 15433TIP3 H2 2874 4.527 1.950 11.738 -0.9847 0.4760 -0.5509 15434TIP3 OH2 2875 5.464 9.743 9.698 0.4486 -0.3166 0.1628 15434TIP3 H1 2876 5.486 9.666 9.645 -0.3888 -0.5850 0.1960 15434TIP3 H2 2877 5.370 9.756 9.684 1.1117 2.7025 -2.4705 15435TIP3 OH2 2878 9.462 9.291 2.358 -0.8596 -0.0960 -0.7193 15435TIP3 H1 2879 9.429 9.234 2.428 -1.6635 1.3184 0.1121 15435TIP3 H2 2880 9.395 9.359 2.350 -0.4871 0.1245 -2.4774 15436TIP3 OH2 2881 6.353 0.997 12.830 0.1165 0.2854 -0.0223 15436TIP3 H1 2882 6.312 0.968 12.911 -2.8773 0.9651 -1.1806 15436TIP3 H2 2883 6.308 0.949 12.761 1.4498 0.9257 -1.4179 15437TIP3 OH2 2884 5.252 10.793 1.135 0.1671 -0.4315 0.4325 15437TIP3 H1 2885 5.264 10.699 1.148 -0.3573 -0.5249 0.2708 15437TIP3 H2 2886 5.173 10.814 1.184 0.2541 -0.0813 0.4262 15438TIP3 OH2 2887 2.662 0.987 12.866 0.6918 -0.2632 -0.2687 15438TIP3 H1 2888 2.726 1.011 12.933 -0.3644 -0.7951 0.9849 15438TIP3 H2 2889 2.672 1.053 12.798 1.4555 0.5975 0.6523 15439TIP3 OH2 2890 8.977 3.131 1.741 0.0738 0.1563 -0.1319 15439TIP3 H1 2891 8.956 3.202 1.681 0.8045 1.0155 0.6007 15439TIP3 H2 2892 8.907 3.133 1.807 1.1071 1.5044 0.9918 15440TIP3 OH2 2893 1.185 7.092 12.805 0.0304 0.4944 -0.1619 15440TIP3 H1 2894 1.137 7.157 12.754 -1.3358 -0.6404 -0.3625 15440TIP3 H2 2895 1.185 7.013 12.751 2.6987 0.5824 -0.4651 15441TIP3 OH2 2896 3.422 8.878 9.701 0.3747 -0.5250 0.2236 15441TIP3 H1 2897 3.503 8.835 9.676 0.6677 0.9904 -1.6090 15441TIP3 H2 2898 3.369 8.879 9.622 -0.9536 -0.3898 1.0721 15442TIP3 OH2 2899 11.538 4.212 2.121 0.0382 0.1072 -0.4021 15442TIP3 H1 2900 11.458 4.206 2.173 -0.5622 -1.0455 -1.4177 15442TIP3 H2 2901 11.528 4.146 2.053 2.5435 -1.2075 0.3658 15443TIP3 OH2 2902 10.603 9.024 10.677 -0.4138 -0.4848 0.0960 15443TIP3 H1 2903 10.640 8.980 10.753 2.7223 -0.2553 -1.1590 15443TIP3 H2 2904 10.544 8.960 10.638 -0.9335 -1.1267 1.8356 15444TIP3 OH2 2905 9.448 5.852 0.878 -0.0913 -1.1149 -0.6500 15444TIP3 H1 2906 9.418 5.940 0.856 -0.1480 -1.3037 -1.3294 15444TIP3 H2 2907 9.441 5.848 0.973 -0.4071 -0.5023 -0.6422 15445TIP3 OH2 2908 3.013 5.722 11.526 -0.3345 0.0854 -0.0136 15445TIP3 H1 2909 3.025 5.692 11.436 2.0782 0.0653 0.2506 15445TIP3 H2 2910 3.073 5.669 11.578 -0.6525 1.0443 1.4170 15446TIP3 OH2 2911 2.757 7.193 1.791 0.2468 -0.2460 -0.6432 15446TIP3 H1 2912 2.674 7.202 1.837 0.7396 -0.2752 0.2747 15446TIP3 H2 2913 2.764 7.100 1.773 1.5442 -0.7829 2.1591 15447TIP3 OH2 2914 11.076 5.002 12.368 0.1741 -0.2348 -0.5862 15447TIP3 H1 2915 11.094 4.961 12.283 -1.4871 -0.7145 -0.7515 15447TIP3 H2 2916 10.980 5.003 12.374 0.1535 2.3510 0.0533 15448TIP3 OH2 2917 3.462 10.909 9.562 0.1017 -0.2457 -0.0718 15448TIP3 H1 2918 3.491 10.828 9.605 -0.5257 0.6532 2.2078 15448TIP3 H2 2919 3.543 10.955 9.541 0.4554 -0.3046 1.0611 15449TIP3 OH2 2920 6.645 9.314 10.450 0.0704 -0.6723 -0.3304 15449TIP3 H1 2921 6.562 9.308 10.497 -0.2548 1.2892 -0.6024 15449TIP3 H2 2922 6.624 9.295 10.359 -0.3685 1.0914 -0.6342 15450TIP3 OH2 2923 9.832 8.007 2.354 0.1717 -0.6760 -0.3266 15450TIP3 H1 2924 9.897 8.038 2.291 -1.7643 0.6437 -1.7733 15450TIP3 H2 2925 9.833 8.073 2.423 1.9593 -1.8838 0.9107 15451TIP3 OH2 2926 8.060 11.506 11.122 0.3587 0.1494 -0.1089 15451TIP3 H1 2927 8.067 11.411 11.111 0.7459 0.0512 0.8002 15451TIP3 H2 2928 8.149 11.533 11.148 -0.3360 0.3383 2.3406 15452TIP3 OH2 2929 0.263 1.743 11.763 -0.2883 -0.1813 0.0824 15452TIP3 H1 2930 0.304 1.771 11.845 -1.2677 -0.1084 0.5623 15452TIP3 H2 2931 0.336 1.722 11.705 0.4264 0.6871 0.6565 15453TIP3 OH2 2932 2.851 9.946 9.914 -0.4727 -0.2042 -0.4716 15453TIP3 H1 2933 2.828 9.972 9.825 0.4681 0.5528 -0.5212 15453TIP3 H2 2934 2.810 10.012 9.969 -0.6171 -0.3658 -0.3874 15454TIP3 OH2 2935 9.668 3.890 1.149 -0.2834 0.0374 0.1637 15454TIP3 H1 2936 9.652 3.843 1.231 -1.4522 -1.0163 -0.6245 15454TIP3 H2 2937 9.763 3.899 1.145 0.0279 -2.3768 0.3504 15455TIP3 OH2 2938 1.984 1.501 0.497 -0.2595 -0.3694 -0.2870 15455TIP3 H1 2939 2.030 1.506 0.581 0.9653 1.0434 -0.9867 15455TIP3 H2 2940 1.931 1.422 0.503 0.6540 -0.9042 1.3875 15456TIP3 OH2 2941 7.895 8.646 12.033 -0.3197 -0.1895 -0.3446 15456TIP3 H1 2942 7.896 8.568 11.978 -2.6824 0.0834 -0.8809 15456TIP3 H2 2943 7.861 8.715 11.976 1.3431 1.1712 0.2367 15457TIP3 OH2 2944 9.871 10.441 12.955 0.2130 0.0625 0.5902 15457TIP3 H1 2945 9.818 10.468 12.879 -0.7850 -1.2684 0.7603 15457TIP3 H2 2946 9.961 10.454 12.927 0.0097 -2.6034 -1.8070 15458TIP3 OH2 2947 3.504 7.013 8.908 0.2066 0.6379 0.0100 15458TIP3 H1 2948 3.575 7.077 8.901 -0.1487 1.0480 0.1414 15458TIP3 H2 2949 3.453 7.026 8.828 0.1429 0.5046 0.0285 15459TIP3 OH2 2950 0.245 0.181 13.024 0.4628 -0.0056 -0.1112 15459TIP3 H1 2951 0.229 0.187 13.118 0.8249 -2.1948 0.1524 15459TIP3 H2 2952 0.213 0.264 12.988 -0.5750 0.4756 1.8085 15460TIP3 OH2 2953 1.622 9.417 2.639 0.0287 0.2735 0.4147 15460TIP3 H1 2954 1.660 9.378 2.561 -0.0223 2.4950 -0.8144 15460TIP3 H2 2955 1.529 9.426 2.618 -0.5801 -1.7189 1.9289 15461TIP3 OH2 2956 10.096 7.381 11.563 -0.5010 0.5166 -0.1503 15461TIP3 H1 2957 10.124 7.353 11.650 0.1025 -2.0873 -1.0767 15461TIP3 H2 2958 10.127 7.311 11.505 -0.0419 2.6114 -2.5982 15462TIP3 OH2 2959 1.729 6.372 10.959 0.6083 0.5192 0.5623 15462TIP3 H1 2960 1.816 6.382 10.922 0.5740 0.4259 0.4563 15462TIP3 H2 2961 1.696 6.461 10.968 0.7131 0.5536 0.5990 15463TIP3 OH2 2962 3.753 4.423 11.452 0.0934 -0.6250 0.4793 15463TIP3 H1 2963 3.819 4.394 11.514 -0.3995 -0.1496 1.2438 15463TIP3 H2 2964 3.735 4.514 11.477 -1.8444 -1.1492 1.1998 15464TIP3 OH2 2965 4.063 2.332 1.856 0.0153 0.0590 1.0334 15464TIP3 H1 2966 4.091 2.269 1.789 -0.1180 2.0574 -1.0247 15464TIP3 H2 2967 4.137 2.337 1.916 1.2199 0.0912 -0.4109 15465TIP3 OH2 2968 0.659 1.219 8.419 0.4403 -0.6092 0.2646 15465TIP3 H1 2969 0.597 1.165 8.371 1.1834 -1.0725 -0.1889 15465TIP3 H2 2970 0.726 1.243 8.355 0.6725 -0.0178 0.7127 15466TIP3 OH2 2971 1.005 1.482 11.858 0.5722 -0.0857 -0.1602 15466TIP3 H1 2972 0.929 1.431 11.831 0.7282 -0.7129 0.5477 15466TIP3 H2 2973 0.973 1.537 11.929 0.5361 0.4150 -0.5589 15467TIP3 OH2 2974 4.314 9.594 3.544 -0.3325 -0.2856 0.2567 15467TIP3 H1 2975 4.347 9.585 3.454 -0.4059 0.3369 0.1630 15467TIP3 H2 2976 4.297 9.687 3.554 1.6197 -0.0333 1.6227 15468TIP3 OH2 2977 9.648 8.796 10.357 1.0059 -0.3443 0.4014 15468TIP3 H1 2978 9.727 8.766 10.312 1.3159 0.3512 0.4542 15468TIP3 H2 2979 9.622 8.723 10.413 0.4178 -1.3623 -1.1218 15469TIP3 OH2 2980 4.051 6.438 4.566 -0.2335 -0.1976 0.1806 15469TIP3 H1 2981 4.012 6.492 4.635 -1.2262 0.3598 -0.7762 15469TIP3 H2 2982 3.996 6.360 4.564 -2.0610 1.0438 -1.8769 15470TIP3 OH2 2983 4.557 10.924 0.589 0.1323 -0.9394 -0.5463 15470TIP3 H1 2984 4.584 11.007 0.627 -1.0945 -0.4353 -0.7326 15470TIP3 H2 2985 4.623 10.861 0.619 0.7045 -0.0352 0.1385 15471TIP3 OH2 2986 5.480 7.644 0.784 0.3276 -0.2664 0.4481 15471TIP3 H1 2987 5.491 7.575 0.719 -0.9609 0.9208 -1.1116 15471TIP3 H2 2988 5.541 7.713 0.756 -0.1491 0.2051 0.5568 15472TIP3 OH2 2989 7.055 10.294 12.145 0.1506 0.0343 0.2485 15472TIP3 H1 2990 7.016 10.239 12.213 1.6112 -1.5626 -0.1412 15472TIP3 H2 2991 7.067 10.236 12.070 0.4683 1.2492 -0.6778 15473TIP3 OH2 2992 3.396 8.221 1.148 -0.1438 0.1756 -0.0462 15473TIP3 H1 2993 3.452 8.185 1.217 1.5705 0.1927 -1.3744 15473TIP3 H2 2994 3.456 8.259 1.085 -1.6600 0.1932 -1.5598 15474TIP3 OH2 2995 7.959 8.882 3.526 0.1164 0.0968 -0.9889 15474TIP3 H1 2996 7.874 8.849 3.494 0.0207 -0.0983 -0.5466 15474TIP3 H2 2997 7.966 8.970 3.490 0.5908 -0.5725 -2.5932 15475TIP3 OH2 2998 9.574 10.786 4.041 0.0385 0.3233 0.1527 15475TIP3 H1 2999 9.513 10.849 4.003 -0.7778 0.2275 1.2465 15475TIP3 H2 3000 9.597 10.728 3.968 -0.0346 1.2335 -0.6128 15476TIP3 OH2 3001 9.121 7.111 9.203 -0.0425 0.4260 -0.1055 15476TIP3 H1 3002 9.125 7.206 9.216 -1.5988 0.5360 -0.2839 15476TIP3 H2 3003 9.208 7.080 9.228 0.5349 1.9118 -0.1743 15477TIP3 OH2 3004 11.471 6.629 9.378 -0.1835 0.0660 0.5715 15477TIP3 H1 3005 11.388 6.583 9.366 0.1295 -0.1858 -0.8507 15477TIP3 H2 3006 11.448 6.721 9.378 -0.3680 0.0464 -1.0411 15478TIP3 OH2 3007 7.317 10.070 11.755 -0.8450 -0.7307 0.1342 15478TIP3 H1 3008 7.283 10.032 11.836 -1.6273 1.4407 0.9074 15478TIP3 H2 3009 7.390 10.014 11.731 -1.4308 -2.2098 1.6061 15479TIP3 OH2 3010 8.449 9.268 8.583 0.3441 0.5134 -0.2922 15479TIP3 H1 3011 8.430 9.327 8.656 -0.0104 -0.1165 0.1242 15479TIP3 H2 3012 8.366 9.260 8.536 0.2008 -0.2550 0.0875 15480TIP3 OH2 3013 8.293 5.300 0.738 0.1447 0.5924 1.0436 15480TIP3 H1 3014 8.210 5.267 0.702 0.8596 -0.6306 0.4703 15480TIP3 H2 3015 8.292 5.393 0.716 -0.7065 0.4325 0.3141 15481TIP3 OH2 3016 5.382 7.901 10.581 -0.6751 -0.2448 -0.4712 15481TIP3 H1 3017 5.379 7.835 10.511 -0.4295 -0.2283 -0.4966 15481TIP3 H2 3018 5.419 7.855 10.656 -0.9857 -0.2764 -0.3337 15482TIP3 OH2 3019 2.545 5.153 10.076 0.0163 0.3459 -0.7769 15482TIP3 H1 3020 2.477 5.111 10.129 -0.0793 0.8589 -0.4912 15482TIP3 H2 3021 2.497 5.190 10.002 0.1561 -0.4164 -1.2618 15483TIP3 OH2 3022 10.965 11.054 10.954 0.0591 0.0755 -0.2634 15483TIP3 H1 3023 10.959 10.985 11.020 -1.6278 0.3460 -0.0959 15483TIP3 H2 3024 10.998 11.010 10.876 -1.1446 -0.9797 -0.2034 15484TIP3 OH2 3025 5.092 7.888 12.602 0.2886 -0.0735 -0.2839 15484TIP3 H1 3026 5.007 7.845 12.609 -0.7211 1.6944 -0.8092 15484TIP3 H2 3027 5.098 7.941 12.681 0.0464 1.1660 -1.0598 15485TIP3 OH2 3028 6.769 10.207 9.968 -0.5845 -0.7337 0.3238 15485TIP3 H1 3029 6.826 10.135 9.994 -0.4638 -0.6997 0.1547 15485TIP3 H2 3030 6.794 10.226 9.878 2.1870 2.1191 1.4811 15486TIP3 OH2 3031 3.066 7.285 1.670 -0.1126 -0.4839 -0.4910 15486TIP3 H1 3032 3.125 7.249 1.604 0.7876 0.9998 -0.5345 15486TIP3 H2 3033 3.006 7.213 1.690 1.1605 -1.7498 -1.0783 15487TIP3 OH2 3034 4.456 2.296 11.346 0.3978 0.8794 -0.4205 15487TIP3 H1 3035 4.462 2.304 11.250 1.3953 -1.3916 -0.6291 15487TIP3 H2 3036 4.381 2.350 11.370 -1.1281 -0.0227 -2.7369 15488TIP3 OH2 3037 9.428 4.110 8.913 -0.0335 0.1056 1.0503 15488TIP3 H1 3038 9.398 4.167 8.842 0.6549 0.6829 1.2233 15488TIP3 H2 3039 9.353 4.053 8.929 0.3337 -1.1905 -1.2865 15489TIP3 OH2 3040 3.445 6.050 10.018 0.3878 0.1362 -0.1812 15489TIP3 H1 3041 3.419 6.066 9.927 -1.1757 -2.1456 -0.2383 15489TIP3 H2 3042 3.374 6.089 10.069 -0.2119 -0.9809 -0.1094 15490TIP3 OH2 3043 7.382 11.092 13.584 -0.1025 0.6464 0.1520 15490TIP3 H1 3044 7.401 11.118 13.494 0.3696 0.3124 0.1487 15490TIP3 H2 3045 7.325 11.016 13.576 -0.0755 0.6278 0.1339 15491TIP3 OH2 3046 0.634 2.610 13.585 -0.3050 0.8491 0.0875 15491TIP3 H1 3047 0.556 2.558 13.562 0.1313 1.2067 -2.5815 15491TIP3 H2 3048 0.698 2.588 13.517 0.7962 2.9513 0.3634 15492TIP3 OH2 3049 10.545 2.132 2.570 0.6388 -0.3492 -0.4661 15492TIP3 H1 3050 10.511 2.055 2.615 -0.0105 -0.3988 -1.0098 15492TIP3 H2 3051 10.474 2.197 2.578 -1.4187 -1.6799 -4.9181 15493TIP3 OH2 3052 2.131 0.857 11.709 0.1027 0.0837 -0.1546 15493TIP3 H1 3053 2.209 0.914 11.715 1.6812 -1.9542 -0.2063 15493TIP3 H2 3054 2.141 0.812 11.626 -1.3592 0.0381 -0.3196 15494TIP3 OH2 3055 3.248 10.111 -0.028 0.0308 -1.1195 0.0670 15494TIP3 H1 3056 3.179 10.173 -0.005 0.5813 -0.3834 -0.2157 15494TIP3 H2 3057 3.244 10.044 0.040 -1.8078 -1.8071 -0.6622 15495TIP3 OH2 3058 7.255 0.184 9.341 0.0417 0.0235 0.2060 15495TIP3 H1 3059 7.348 0.203 9.349 -0.3526 2.9552 -0.7814 15495TIP3 H2 3060 7.213 0.243 9.405 -1.1551 -1.5535 0.9514 15496TIP3 OH2 3061 4.329 0.628 10.365 -0.2396 -0.8563 0.1627 15496TIP3 H1 3062 4.402 0.582 10.325 0.2153 1.2097 -1.5651 15496TIP3 H2 3063 4.255 0.567 10.360 1.0549 -2.5627 0.9551 15497TIP3 OH2 3064 4.774 6.105 9.488 0.3956 -0.4951 -0.1963 15497TIP3 H1 3065 4.686 6.094 9.450 0.2630 -1.4275 0.3608 15497TIP3 H2 3066 4.815 6.171 9.432 -0.8272 0.3318 -0.1704 15498TIP3 OH2 3067 1.460 4.387 9.815 -0.1333 0.0403 -0.3368 15498TIP3 H1 3068 1.380 4.360 9.860 1.5755 -0.1159 2.9254 15498TIP3 H2 3069 1.466 4.481 9.831 0.9048 -0.1577 0.5930 15499TIP3 OH2 3070 10.001 2.328 11.423 0.5011 -0.1030 -0.5718 15499TIP3 H1 3071 9.988 2.414 11.463 -4.2126 -0.4556 -0.8795 15499TIP3 H2 3072 9.954 2.267 11.479 0.0036 -1.7820 -2.6754 15500TIP3 OH2 3073 2.691 6.605 1.321 0.2497 0.6809 0.1810 15500TIP3 H1 3074 2.690 6.517 1.283 1.2741 0.8648 -0.3122 15500TIP3 H2 3075 2.599 6.631 1.325 -0.0157 -0.1743 -0.2482 15501TIP3 OH2 3076 9.869 11.064 8.837 0.3851 0.2959 -0.0650 15501TIP3 H1 3077 9.954 11.027 8.812 -0.1184 -1.8583 1.1234 15501TIP3 H2 3078 9.850 11.128 8.768 2.7625 0.5563 -0.5712 15502TIP3 OH2 3079 2.784 3.136 10.538 -0.0358 0.3914 0.0054 15502TIP3 H1 3080 2.809 3.045 10.521 0.5313 0.7013 -0.9149 15502TIP3 H2 3081 2.772 3.174 10.451 1.1902 1.5766 0.3222 15503TIP3 OH2 3082 7.974 6.299 10.874 -0.3018 0.4591 -0.4444 15503TIP3 H1 3083 8.051 6.300 10.931 -0.6357 -0.5711 0.0440 15503TIP3 H2 3084 8.008 6.274 10.788 -0.3582 -2.3925 0.2661 15504TIP3 OH2 3085 5.131 2.026 11.124 -0.1655 0.2588 -0.0768 15504TIP3 H1 3086 5.140 1.995 11.034 0.4890 0.5073 -0.1005 15504TIP3 H2 3087 5.212 2.002 11.167 0.2743 1.6869 -0.0353 15505TIP3 OH2 3088 3.764 6.118 11.843 -0.2315 -0.0900 -0.2615 15505TIP3 H1 3089 3.709 6.094 11.768 1.1436 0.0796 -1.3693 15505TIP3 H2 3090 3.852 6.127 11.806 0.5240 -0.2099 1.4319 15506TIP3 OH2 3091 3.809 9.399 1.962 -0.3470 0.2921 0.2110 15506TIP3 H1 3092 3.856 9.432 2.039 -0.9251 -0.9603 1.1242 15506TIP3 H2 3093 3.867 9.419 1.888 0.9219 0.1532 1.1435 15507TIP3 OH2 3094 3.612 3.153 11.875 0.2306 -0.5685 0.3303 15507TIP3 H1 3095 3.678 3.206 11.920 0.1735 -0.9957 0.9365 15507TIP3 H2 3096 3.541 3.145 11.938 0.1846 -1.2504 0.2007 15508TIP3 OH2 3097 11.104 3.645 9.313 -0.0653 -0.0881 0.1993 15508TIP3 H1 3098 11.172 3.577 9.310 -1.1826 -1.2265 -0.1351 15508TIP3 H2 3099 11.022 3.597 9.321 -1.0058 1.1734 -1.2086 15509TIP3 OH2 3100 4.685 2.329 4.280 -0.1877 -0.4264 -0.1347 15509TIP3 H1 3101 4.729 2.271 4.342 1.6177 1.5032 0.4850 15509TIP3 H2 3102 4.612 2.366 4.330 -0.4591 -1.0002 -0.0878 15510TIP3 OH2 3103 8.425 9.550 2.889 -0.8232 -0.4835 -0.0349 15510TIP3 H1 3104 8.418 9.574 2.981 -1.0459 0.2437 -0.2331 15510TIP3 H2 3105 8.462 9.628 2.847 1.0472 -1.4288 -0.2769 15511TIP3 OH2 3106 8.483 10.509 13.287 0.3085 -0.4178 -0.1463 15511TIP3 H1 3107 8.430 10.585 13.262 0.6932 -0.1168 -0.0565 15511TIP3 H2 3108 8.484 10.454 13.208 -1.5848 -1.2957 0.3606 15512TIP3 OH2 3109 10.353 1.187 13.028 -0.2802 -0.2808 -0.3615 15512TIP3 H1 3110 10.360 1.116 12.963 0.4560 -1.2508 0.7388 15512TIP3 H2 3111 10.429 1.243 13.011 -1.1687 0.6080 -1.6032 15513TIP3 OH2 3112 1.763 0.124 8.802 0.2636 -0.0480 -0.5134 15513TIP3 H1 3113 1.799 0.132 8.890 0.5505 -0.9777 -0.5397 15513TIP3 H2 3114 1.743 0.214 8.776 -0.0373 0.2197 0.5866 15514TIP3 OH2 3115 4.621 5.784 11.602 -0.0718 -0.1667 0.0569 15514TIP3 H1 3116 4.542 5.814 11.559 -1.4887 -2.5858 0.7768 15514TIP3 H2 3117 4.665 5.730 11.536 -0.8571 -1.6488 0.6879 15515TIP3 OH2 3118 10.562 3.016 8.970 0.0393 0.0293 0.1402 15515TIP3 H1 3119 10.519 3.020 8.885 -0.4127 1.7631 0.4179 15515TIP3 H2 3120 10.640 3.071 8.960 -0.8691 1.6070 1.2791 15516TIP3 OH2 3121 6.352 2.660 3.757 -0.0839 0.2573 -0.2509 15516TIP3 H1 3122 6.393 2.744 3.734 -0.3825 0.3547 -0.4304 15516TIP3 H2 3123 6.425 2.605 3.784 0.1944 0.3707 -0.7488 15517TIP3 OH2 3124 1.787 11.125 11.410 -0.4948 -1.1463 0.1359 15517TIP3 H1 3125 1.782 11.035 11.377 -0.4188 -0.7584 -0.9927 15517TIP3 H2 3126 1.739 11.123 11.493 -2.0702 -1.8604 -0.7401 15518TIP3 OH2 3127 4.575 3.382 1.326 0.5501 0.4343 -0.5550 15518TIP3 H1 3128 4.522 3.460 1.339 -0.1202 0.5313 -3.2888 15518TIP3 H2 3129 4.663 3.408 1.352 -0.1943 1.1229 1.4143 15519TIP3 OH2 3130 6.193 8.194 12.148 0.1971 -0.0047 -0.2910 15519TIP3 H1 3131 6.182 8.210 12.055 0.5218 0.3565 -0.2711 15519TIP3 H2 3132 6.276 8.147 12.154 -0.5159 -1.3106 -0.3064 15520TIP3 OH2 3133 2.888 4.872 12.686 -0.4554 0.3787 0.4677 15520TIP3 H1 3134 2.805 4.890 12.643 0.3543 -0.4555 -1.5863 15520TIP3 H2 3135 2.889 4.777 12.698 -0.0918 0.4586 1.1275 15521TIP3 OH2 3136 9.693 6.138 2.974 0.3718 -0.1349 -0.6162 15521TIP3 H1 3137 9.777 6.174 2.947 0.8015 -0.8039 -0.1917 15521TIP3 H2 3138 9.706 6.111 3.065 -0.5688 0.5776 -0.2498 15522TIP3 OH2 3139 4.522 9.069 9.410 0.3544 0.0931 -0.5258 15522TIP3 H1 3140 4.541 9.147 9.358 0.4002 0.1413 -0.4359 15522TIP3 H2 3141 4.468 9.014 9.353 -1.1765 0.9585 0.0526 15523TIP3 OH2 3142 1.609 2.847 10.937 -0.0835 0.0802 0.7191 15523TIP3 H1 3143 1.632 2.916 10.875 0.1208 -1.3705 -0.8950 15523TIP3 H2 3144 1.514 2.839 10.930 0.0814 -1.2209 -0.7717 15524TIP3 OH2 3145 2.086 10.258 2.589 -0.3632 -0.2280 0.1101 15524TIP3 H1 3146 2.148 10.189 2.609 1.0741 1.4010 1.5864 15524TIP3 H2 3147 2.138 10.327 2.547 -1.3041 0.8320 0.6023 15525TIP3 OH2 3148 8.816 4.107 12.188 -0.8190 0.3194 0.3110 15525TIP3 H1 3149 8.796 4.160 12.111 -0.4108 -0.4801 -0.3645 15525TIP3 H2 3150 8.910 4.119 12.203 -0.8359 0.2286 0.5034 15526TIP3 OH2 3151 0.551 2.946 10.615 -0.0440 -0.1338 -0.1306 15526TIP3 H1 3152 0.590 3.011 10.673 -1.5479 0.7638 -0.0746 15526TIP3 H2 3153 0.562 2.982 10.527 -2.5181 1.2051 0.0148 15527TIP3 OH2 3154 0.528 8.411 9.934 0.1517 -0.4831 0.6364 15527TIP3 H1 3155 0.490 8.476 9.993 -0.5273 -0.0386 -0.2745 15527TIP3 H2 3156 0.516 8.447 9.846 2.0812 -0.6389 0.2614 15528TIP3 OH2 3157 11.268 5.710 0.273 -0.8326 -0.2281 -0.9145 15528TIP3 H1 3158 11.249 5.799 0.302 -1.9692 -1.4029 2.4383 15528TIP3 H2 3159 11.208 5.694 0.200 -0.8735 1.5853 -1.3056 15529TIP3 OH2 3160 3.567 4.696 10.050 0.5533 0.0106 0.4936 15529TIP3 H1 3161 3.518 4.637 9.994 -1.1186 0.9419 0.8976 15529TIP3 H2 3162 3.640 4.728 9.996 0.8485 -1.5385 -0.0612 15530TIP3 OH2 3163 2.489 3.510 9.097 0.7660 0.2902 0.2176 15530TIP3 H1 3164 2.428 3.566 9.049 -0.2370 -1.1690 -0.2785 15530TIP3 H2 3165 2.503 3.435 9.039 -0.5093 -1.5451 2.1797 15531TIP3 OH2 3166 5.640 9.981 9.617 -0.0612 0.0516 -0.5730 15531TIP3 H1 3167 5.593 9.973 9.701 1.6524 -1.0035 0.3308 15531TIP3 H2 3168 5.622 9.899 9.572 -1.1718 0.7119 -1.3959 15532TIP3 OH2 3169 4.368 7.172 1.364 0.5991 -0.2494 -0.6094 15532TIP3 H1 3170 4.464 7.179 1.358 0.8040 1.1152 2.1963 15532TIP3 H2 3171 4.340 7.258 1.394 -1.2849 -1.1931 0.5267 15533TIP3 OH2 3172 0.321 0.077 10.279 0.2220 -0.4573 -0.3327 15533TIP3 H1 3173 0.390 0.141 10.262 0.9319 -1.1050 0.0556 15533TIP3 H2 3174 0.315 0.072 10.374 0.1440 -0.9460 -0.3604 15534TIP3 OH2 3175 9.778 3.968 12.006 0.0535 0.4281 0.1033 15534TIP3 H1 3176 9.797 4.046 12.058 3.2468 -0.6727 0.8683 15534TIP3 H2 3177 9.772 3.999 11.916 0.8881 1.6337 0.4414 15535TIP3 OH2 3178 5.541 9.253 10.973 0.6406 -0.4140 -0.0913 15535TIP3 H1 3179 5.469 9.195 10.995 1.1140 -0.9100 0.1790 15535TIP3 H2 3180 5.601 9.247 11.047 0.7773 0.2968 -0.1337 15536TIP3 OH2 3181 9.141 3.941 10.904 0.0787 0.0172 0.3233 15536TIP3 H1 3182 9.122 3.987 10.985 -1.0483 0.9619 -0.4471 15536TIP3 H2 3183 9.178 4.007 10.846 -0.9862 -0.1614 -0.5923 15537TIP3 OH2 3184 2.470 7.688 13.386 -0.2404 0.3000 0.0035 15537TIP3 H1 3185 2.438 7.777 13.375 1.7448 1.1453 0.6260 15537TIP3 H2 3186 2.425 7.638 13.318 -1.0887 1.8510 -0.6283 15538TIP3 OH2 3187 2.560 3.622 0.855 -0.5966 0.0286 -0.4122 15538TIP3 H1 3188 2.467 3.604 0.870 -0.6807 0.6335 -0.2079 15538TIP3 H2 3189 2.563 3.660 0.767 -0.7518 1.5470 0.2051 15539TIP3 OH2 3190 0.727 1.416 0.687 -0.1621 -0.2582 -0.0927 15539TIP3 H1 3191 0.753 1.506 0.708 -0.7744 0.5221 -2.3828 15539TIP3 H2 3192 0.801 1.380 0.639 0.3960 -1.2938 1.4751 15540TIP3 OH2 3193 10.102 6.847 4.393 -0.4493 -0.3408 -0.0623 15540TIP3 H1 3194 10.091 6.849 4.298 1.3141 -2.1337 -0.3803 15540TIP3 H2 3195 10.024 6.800 4.425 -0.2169 -1.2849 -0.8271 15541TIP3 OH2 3196 9.491 11.040 0.376 -0.7518 -0.5395 -0.3665 15541TIP3 H1 3197 9.446 10.963 0.412 0.0620 -0.5496 0.6714 15541TIP3 H2 3198 9.582 11.013 0.368 -0.7106 -0.1429 -1.3806 15542TIP3 OH2 3199 2.087 6.436 0.170 -0.4851 0.0311 -0.7140 15542TIP3 H1 3200 2.079 6.346 0.204 -1.2963 0.3412 -0.0631 15542TIP3 H2 3201 2.006 6.451 0.121 0.2867 -0.0925 -2.0811 15543TIP3 OH2 3202 1.228 9.655 9.377 -0.6845 0.2875 -0.7625 15543TIP3 H1 3203 1.295 9.687 9.317 1.7147 -2.5953 0.1369 15543TIP3 H2 3204 1.267 9.664 9.464 0.1812 -4.4499 -0.4108 15544TIP3 OH2 3205 1.573 3.964 10.541 -0.0064 -0.1872 -0.0432 15544TIP3 H1 3206 1.611 3.983 10.455 1.0901 1.4427 0.7419 15544TIP3 H2 3207 1.556 3.870 10.539 0.3653 -0.2587 -1.8926 15545TIP3 OH2 3208 0.724 6.358 12.296 -0.0186 -0.3795 -0.2899 15545TIP3 H1 3209 0.733 6.263 12.306 0.4516 -0.4109 -0.9670 15545TIP3 H2 3210 0.789 6.395 12.356 -0.6043 -0.4656 0.4134 15546TIP3 OH2 3211 1.667 7.153 10.493 0.4084 0.6209 0.1293 15546TIP3 H1 3212 1.709 7.143 10.408 0.3143 -0.1196 0.1621 15546TIP3 H2 3213 1.709 7.087 10.548 1.6501 2.1874 1.1413 15547TIP3 OH2 3214 3.335 6.835 9.016 -0.3377 0.1090 0.2830 15547TIP3 H1 3215 3.258 6.837 8.959 1.0503 -2.4431 -1.9404 15547TIP3 H2 3216 3.403 6.881 8.966 0.3847 -0.3975 0.7735 15548TIP3 OH2 3217 1.538 6.880 10.011 -0.0226 -0.5505 0.0978 15548TIP3 H1 3218 1.471 6.818 9.982 -0.1837 -0.3854 0.1175 15548TIP3 H2 3219 1.551 6.858 10.104 -0.6606 -0.0312 0.3181 15549TIP3 OH2 3220 2.178 10.173 13.323 0.5027 -0.3058 0.7598 15549TIP3 H1 3221 2.162 10.231 13.397 1.3642 2.0411 -0.7575 15549TIP3 H2 3222 2.091 10.147 13.294 0.0249 0.8602 1.0663 15550TIP3 OH2 3223 11.539 0.999 11.168 -0.5196 0.5024 -0.7191 15550TIP3 H1 3224 11.577 0.920 11.129 0.8366 0.2593 0.9658 15550TIP3 H2 3225 11.505 1.049 11.094 -3.2750 -2.5341 -1.7128 15551TIP3 OH2 3226 8.908 8.925 10.996 0.0604 -0.8648 0.7843 15551TIP3 H1 3227 8.966 8.906 11.069 1.2677 -4.0562 -0.8202 15551TIP3 H2 3228 8.838 8.860 11.003 0.0142 -1.0026 -0.6851 15552TIP3 OH2 3229 2.835 3.158 11.732 1.1326 0.0474 0.3003 15552TIP3 H1 3230 2.740 3.170 11.728 1.3524 2.2383 0.6647 15552TIP3 H2 3231 2.861 3.144 11.641 0.3043 -2.5132 0.3743 15553TIP3 OH2 3232 9.272 5.422 11.349 0.1621 0.3798 -0.9004 15553TIP3 H1 3233 9.273 5.329 11.324 -1.8115 -0.1491 0.6993 15553TIP3 H2 3234 9.345 5.431 11.410 -0.7574 -0.6254 0.4009 15554TIP3 OH2 3235 2.060 8.929 12.618 -0.2025 0.0918 0.1253 15554TIP3 H1 3236 2.041 8.855 12.675 -2.4418 -0.3666 -1.1235 15554TIP3 H2 3237 2.096 8.996 12.676 -0.5997 -1.0343 1.7152 15555TIP3 OH2 3238 1.539 1.241 13.419 0.0804 -0.0941 -0.1533 15555TIP3 H1 3239 1.474 1.170 13.415 0.5359 -0.5146 -0.2105 15555TIP3 H2 3240 1.522 1.284 13.503 0.7956 -1.2568 0.6248 15556TIP3 OH2 3241 11.268 11.304 12.363 -0.5562 0.3115 0.0748 15556TIP3 H1 3242 11.293 11.295 12.271 1.3991 -0.5305 0.6339 15556TIP3 H2 3243 11.318 11.379 12.395 -0.7466 0.2159 0.6102 15557TIP3 OH2 3244 7.273 3.919 11.728 -0.2598 0.0905 0.3926 15557TIP3 H1 3245 7.236 3.853 11.669 -1.1658 -1.3789 2.4773 15557TIP3 H2 3246 7.321 3.978 11.670 0.8428 -2.5253 -1.5631 15558TIP3 OH2 3247 3.671 6.497 13.082 0.1873 -0.0815 -0.0994 15558TIP3 H1 3248 3.743 6.527 13.027 1.2007 -0.7953 0.7738 15558TIP3 H2 3249 3.646 6.573 13.134 1.3818 -0.1883 0.6776 15559TIP3 OH2 3250 11.546 10.411 12.027 -0.8701 -0.3106 0.4381 15559TIP3 H1 3251 11.466 10.461 12.010 -0.1218 0.2058 -1.9156 15559TIP3 H2 3252 11.617 10.470 12.000 0.2309 -1.3113 1.0669 15560TIP3 OH2 3253 6.052 0.371 12.536 -0.1036 0.4966 0.4862 15560TIP3 H1 3254 5.971 0.403 12.496 0.3966 0.4453 -0.6087 15560TIP3 H2 3255 6.045 0.397 12.628 -1.1641 0.8740 0.3165 15561TIP3 OH2 3256 10.924 1.788 12.632 0.1854 -0.4117 0.0485 15561TIP3 H1 3257 10.926 1.840 12.551 0.3150 -0.8905 -0.2616 15561TIP3 H2 3258 10.905 1.851 12.701 -0.8475 -0.1349 -0.4753 15562TIP3 OH2 3259 8.233 2.870 1.130 -0.1406 0.2347 -0.4885 15562TIP3 H1 3260 8.232 2.826 1.215 -0.6686 0.5890 -0.3038 15562TIP3 H2 3261 8.145 2.908 1.122 -0.3429 -0.4108 -1.5194 15563TIP3 OH2 3262 8.107 1.177 11.948 -0.7980 -0.0389 0.2264 15563TIP3 H1 3263 8.037 1.134 11.898 -1.4263 1.8215 -0.5603 15563TIP3 H2 3264 8.187 1.144 11.907 -1.2175 -1.1282 0.2224 15564TIP3 OH2 3265 3.776 7.471 11.246 -0.0276 0.1241 -0.5302 15564TIP3 H1 3266 3.769 7.378 11.268 0.5843 0.1228 -0.3234 15564TIP3 H2 3267 3.869 7.484 11.228 0.0101 0.8482 0.1317 15565TIP3 OH2 3268 5.877 3.333 0.273 -0.1074 0.4343 -0.0218 15565TIP3 H1 3269 5.794 3.380 0.268 -0.6182 -0.4743 -0.4419 15565TIP3 H2 3270 5.907 3.328 0.182 -1.3193 -2.1490 -0.3827 15566TIP3 OH2 3271 6.958 6.185 1.256 -0.6741 -0.4811 -0.0517 15566TIP3 H1 3272 6.896 6.253 1.229 1.9258 1.6050 -1.2355 15566TIP3 H2 3273 7.038 6.205 1.207 1.2387 -2.4892 2.0343 15567TIP3 OH2 3274 0.116 9.472 9.888 0.5187 0.0676 -0.6478 15567TIP3 H1 3275 0.188 9.534 9.906 2.2150 -2.1504 0.7914 15567TIP3 H2 3276 0.106 9.424 9.970 -0.2391 -2.0355 -1.9158 15568TIP3 OH2 3277 4.676 7.097 9.680 -0.9679 -0.0412 0.3233 15568TIP3 H1 3278 4.604 7.038 9.703 -0.8792 -0.4284 -0.3492 15568TIP3 H2 3279 4.747 7.072 9.738 -1.2319 0.0414 0.6861 15569TIP3 OH2 3280 5.372 2.411 10.550 0.0869 -0.0479 0.1839 15569TIP3 H1 3281 5.280 2.437 10.539 -0.1308 -0.4381 1.0359 15569TIP3 H2 3282 5.384 2.339 10.488 0.0928 0.6275 -0.6192 15570TIP3 OH2 3283 1.467 6.620 2.267 0.3277 0.5122 -0.3951 15570TIP3 H1 3284 1.535 6.687 2.257 0.0661 1.0852 1.3325 15570TIP3 H2 3285 1.413 6.629 2.188 1.8125 0.5210 -1.4633 15571TIP3 OH2 3286 5.563 4.006 13.479 -0.3634 -0.1711 0.2321 15571TIP3 H1 3287 5.629 3.973 13.540 -0.6146 -0.1384 0.5274 15571TIP3 H2 3288 5.529 3.928 13.436 1.5291 -0.0279 -1.6803 15572TIP3 OH2 3289 6.965 1.212 12.419 0.3720 -0.5508 0.2472 15572TIP3 H1 3290 6.898 1.265 12.462 0.7248 -0.9207 1.3024 15572TIP3 H2 3291 6.952 1.226 12.326 -1.3655 -0.8730 0.4210 15573TIP3 OH2 3292 9.143 6.633 0.619 0.6910 -0.2974 0.2142 15573TIP3 H1 3293 9.205 6.706 0.622 1.2588 -0.7086 -1.0701 15573TIP3 H2 3294 9.169 6.576 0.692 0.7450 0.3597 0.7233 15574TIP3 OH2 3295 1.458 5.269 13.355 0.1206 0.5782 -0.8565 15574TIP3 H1 3296 1.391 5.335 13.337 0.3241 0.3130 -2.6951 15574TIP3 H2 3297 1.488 5.289 13.444 1.5049 4.1784 -1.9714 15575TIP3 OH2 3298 5.202 2.313 12.921 0.4829 0.1370 -0.5433 15575TIP3 H1 3299 5.140 2.243 12.902 0.4043 -0.0338 0.3278 15575TIP3 H2 3300 5.287 2.278 12.894 0.4611 -0.3374 0.0023 15576TIP3 OH2 3301 5.595 10.253 10.800 -0.7935 0.2123 0.0543 15576TIP3 H1 3302 5.673 10.261 10.745 -1.4674 -2.0593 -1.3455 15576TIP3 H2 3303 5.530 10.309 10.758 -0.2345 1.3921 0.7070 15577TIP3 OH2 3304 1.122 3.650 9.916 0.7752 0.0603 0.0039 15577TIP3 H1 3305 1.127 3.555 9.922 -0.6260 -0.1644 -1.6923 15577TIP3 H2 3306 1.107 3.679 10.005 -0.2024 -1.4244 0.3532 15578TIP3 OH2 3307 8.524 0.129 11.339 -0.5443 -0.5253 0.4754 15578TIP3 H1 3308 8.543 0.060 11.403 2.5208 0.5085 0.8457 15578TIP3 H2 3309 8.594 0.121 11.274 -0.5490 1.6946 0.1128 15579TIP3 OH2 3310 2.580 0.508 9.424 -0.6352 0.1557 0.1088 15579TIP3 H1 3311 2.541 0.436 9.375 0.9708 0.4444 -1.7490 15579TIP3 H2 3312 2.567 0.584 9.367 1.6965 0.4267 -0.1429 15580TIP3 OH2 3313 8.178 11.366 10.232 0.0419 0.2334 0.5895 15580TIP3 H1 3314 8.199 11.309 10.158 0.4726 0.8278 0.2423 15580TIP3 H2 3315 8.253 11.357 10.291 0.3157 0.7450 0.3356 15581TIP3 OH2 3316 5.209 0.080 9.109 -0.1879 -0.1445 0.0405 15581TIP3 H1 3317 5.186 0.106 9.020 0.0257 1.0870 0.3236 15581TIP3 H2 3318 5.142 0.016 9.134 0.4526 -1.4393 -1.4215 15582TIP3 OH2 3319 9.344 0.036 11.205 0.6479 0.2084 -0.1338 15582TIP3 H1 3320 9.398 0.098 11.157 0.0033 0.8058 -0.0936 15582TIP3 H2 3321 9.326 -0.034 11.142 0.4866 0.5888 -0.5110 15583TIP3 OH2 3322 5.643 1.776 12.144 0.1162 0.2879 0.6127 15583TIP3 H1 3323 5.718 1.727 12.110 -0.7123 -1.6131 1.3135 15583TIP3 H2 3324 5.586 1.788 12.068 1.1830 1.9230 0.0359 15584TIP3 OH2 3325 2.366 2.619 9.548 0.0818 -0.1161 0.2857 15584TIP3 H1 3326 2.394 2.562 9.619 -0.3269 -0.9688 -0.2239 15584TIP3 H2 3327 2.437 2.683 9.538 -0.5635 1.0297 2.5172 15585TIP3 OH2 3328 5.349 10.106 1.267 -0.3332 0.3147 0.2137 15585TIP3 H1 3329 5.386 10.098 1.179 -0.0217 -1.4995 0.4712 15585TIP3 H2 3330 5.349 10.017 1.301 -1.7827 0.7801 1.5291 15586TIP3 OH2 3331 6.482 10.112 10.634 0.3296 -0.0452 -0.1402 15586TIP3 H1 3332 6.536 10.113 10.713 0.3782 -1.1267 -0.1401 15586TIP3 H2 3333 6.496 10.025 10.596 -0.1572 0.2425 -1.0153 15587TIP3 OH2 3334 11.510 8.302 9.098 -0.2059 -0.0022 0.2002 15587TIP3 H1 3335 11.513 8.208 9.083 -0.1963 -0.1333 1.0076 15587TIP3 H2 3336 11.553 8.340 9.020 0.4009 -0.6917 0.1877 15588TIP3 OH2 3337 2.134 10.798 10.899 0.6852 -0.1544 -0.1593 15588TIP3 H1 3338 2.221 10.762 10.889 1.0012 0.0111 1.5972 15588TIP3 H2 3339 2.144 10.891 10.878 1.1069 0.0044 0.6860 15589TIP3 OH2 3340 6.953 0.551 10.475 -0.0183 0.4587 0.5367 15589TIP3 H1 3341 6.939 0.622 10.538 -0.6471 0.5164 0.3393 15589TIP3 H2 3342 7.003 0.485 10.524 1.4908 1.4590 0.4200 15590TIP3 OH2 3343 5.993 8.923 12.255 -0.0605 -0.2829 0.0273 15590TIP3 H1 3344 5.996 9.013 12.223 -0.3481 -0.1192 0.4468 15590TIP3 H2 3345 5.900 8.904 12.263 -0.0272 -1.0872 -1.3212 15591TIP3 OH2 3346 5.289 0.084 9.732 0.1922 0.1082 -0.6044 15591TIP3 H1 3347 5.367 0.030 9.719 0.0554 0.0816 -1.3479 15591TIP3 H2 3348 5.240 0.039 9.801 2.2375 1.7027 2.0553 15592TIP3 OH2 3349 6.814 4.324 0.978 0.4808 0.3728 -0.2076 15592TIP3 H1 3350 6.841 4.248 0.926 -0.4128 -0.2010 0.1405 15592TIP3 H2 3351 6.782 4.287 1.060 0.9311 1.2041 0.3518 15593TIP3 OH2 3352 8.665 5.427 10.119 -0.6477 -0.4437 -0.4476 15593TIP3 H1 3353 8.625 5.503 10.077 -0.3754 -0.2427 -0.3436 15593TIP3 H2 3354 8.718 5.463 10.190 -1.1004 -0.7834 0.0658 15594TIP3 OH2 3355 7.417 10.166 9.688 -0.3851 0.0830 0.7059 15594TIP3 H1 3356 7.396 10.243 9.636 -1.7613 2.1429 3.9712 15594TIP3 H2 3357 7.335 10.117 9.691 0.1261 -0.8654 -0.2825 15595TIP3 OH2 3358 9.020 10.469 12.065 -0.2671 -0.9296 0.1027 15595TIP3 H1 3359 8.938 10.474 12.115 -0.0051 -0.8032 0.5323 15595TIP3 H2 3360 8.993 10.450 11.976 -0.8731 0.6430 -0.0878 15596TIP3 OH2 3361 3.735 9.954 2.744 -0.6942 -0.2951 0.7749 15596TIP3 H1 3362 3.727 10.028 2.805 1.3984 -0.5309 1.3894 15596TIP3 H2 3363 3.822 9.963 2.707 -0.8095 -1.8902 0.0587 15597TIP3 OH2 3364 6.384 5.887 1.879 -0.6945 -0.2641 0.2394 15597TIP3 H1 3365 6.392 5.817 1.815 1.9154 -0.4441 0.6315 15597TIP3 H2 3366 6.345 5.845 1.956 -1.4792 -0.6413 -0.3473 15598TIP3 OH2 3367 6.945 1.892 11.323 0.0624 -0.1567 -0.0734 15598TIP3 H1 3368 6.868 1.866 11.273 0.2539 0.2005 -0.5716 15598TIP3 H2 3369 6.957 1.822 11.387 -1.5539 0.5401 1.0283 15599TIP3 OH2 3370 1.329 1.961 11.649 0.5791 -0.3269 -0.1860 15599TIP3 H1 3371 1.363 1.994 11.566 1.2471 -0.2641 0.1041 15599TIP3 H2 3372 1.241 1.999 11.656 0.9291 0.5445 -0.3567 15600TIP3 OH2 3373 11.111 0.950 9.389 0.0936 -0.1185 0.3484 15600TIP3 H1 3374 11.017 0.928 9.395 -0.3620 1.2448 -1.1575 15600TIP3 H2 3375 11.113 1.045 9.394 1.6132 -0.1947 2.2139 15601TIP3 OH2 3376 5.952 9.278 11.231 0.2778 -0.1592 0.1662 15601TIP3 H1 3377 5.915 9.365 11.246 0.2837 0.2488 -1.8449 15601TIP3 H2 3378 5.994 9.254 11.313 0.5222 1.8656 0.6685 15602TIP3 OH2 3379 9.788 3.084 12.099 -0.2559 -0.4729 0.1436 15602TIP3 H1 3380 9.764 3.034 12.020 -0.0122 2.6235 -2.0656 15602TIP3 H2 3381 9.883 3.094 12.093 -0.2558 -0.0706 0.7515 15603TIP3 OH2 3382 5.176 1.051 9.835 -0.0522 0.2332 -0.1442 15603TIP3 H1 3383 5.162 0.960 9.810 -0.1489 0.7042 -1.9494 15603TIP3 H2 3384 5.132 1.060 9.919 0.6186 -1.5651 0.4514 15604TIP3 OH2 3385 9.741 9.070 1.377 -0.4853 -0.0657 0.0525 15604TIP3 H1 3386 9.811 9.135 1.386 -0.0491 -0.4104 -0.7216 15604TIP3 H2 3387 9.764 9.000 1.438 0.2742 -0.5339 -0.7500 15605TIP3 OH2 3388 0.533 9.383 8.768 0.0735 0.4352 0.2874 15605TIP3 H1 3389 0.520 9.409 8.677 -2.1762 -1.7251 -0.1050 15605TIP3 H2 3390 0.599 9.313 8.764 -0.2184 0.1584 0.2700 15606TIP3 OH2 3391 2.202 2.954 9.903 0.7285 -0.6165 -0.0724 15606TIP3 H1 3392 2.159 2.988 9.982 1.9451 0.2316 0.2552 15606TIP3 H2 3393 2.147 2.983 9.831 -0.7972 -2.0022 0.4549 15607TIP3 OH2 3394 7.411 7.481 0.327 0.6977 1.0725 -0.1191 15607TIP3 H1 3395 7.425 7.574 0.312 0.2758 1.5779 2.2384 15607TIP3 H2 3396 7.352 7.477 0.402 -0.3482 -1.1156 -0.9594 15608TIP3 OH2 3397 2.436 11.473 10.378 -0.2131 0.1523 -0.0778 15608TIP3 H1 3398 2.433 11.405 10.311 0.0672 -1.3151 1.3242 15608TIP3 H2 3399 2.344 11.493 10.396 -0.3367 -0.7034 0.2929 15609TIP3 OH2 3400 5.952 8.214 9.239 0.4252 -0.1765 0.4591 15609TIP3 H1 3401 5.988 8.283 9.184 -1.6792 1.2608 0.7879 15609TIP3 H2 3402 6.029 8.173 9.279 1.7476 2.4981 0.8672 15610TIP3 OH2 3403 5.957 7.463 0.813 0.1246 -0.2294 -0.4939 15610TIP3 H1 3404 5.947 7.552 0.847 0.5985 -0.6025 0.6707 15610TIP3 H2 3405 5.965 7.474 0.718 -0.4039 0.9136 -0.4240 15611TIP3 OH2 3406 8.190 2.050 11.976 -0.0234 -0.2651 -0.2331 15611TIP3 H1 3407 8.131 2.115 11.936 0.9281 0.4796 -0.4663 15611TIP3 H2 3408 8.230 2.096 12.049 0.8483 -0.5056 -0.5507 15612TIP3 OH2 3409 4.691 1.080 8.605 -0.6127 -0.3864 0.0922 15612TIP3 H1 3410 4.752 1.076 8.531 0.3225 1.5394 0.6848 15612TIP3 H2 3411 4.748 1.086 8.682 -1.5695 -0.7550 0.8400 15613TIP3 OH2 3412 0.455 2.075 4.524 0.1573 0.3623 -0.8854 15613TIP3 H1 3413 0.505 2.040 4.598 -0.0444 -1.4397 -1.5673 15613TIP3 H2 3414 0.368 2.034 4.532 -0.2280 1.0341 -1.4916 15614TIP3 OH2 3415 6.214 1.366 8.660 0.0790 -0.1450 -0.3051 15614TIP3 H1 3416 6.190 1.458 8.645 -0.0280 -0.0378 0.4791 15614TIP3 H2 3417 6.153 1.336 8.728 0.2870 -0.7214 -0.3678 15615TIP3 OH2 3418 7.586 7.263 13.281 0.3531 0.4909 -0.0898 15615TIP3 H1 3419 7.647 7.199 13.318 -0.2803 -0.9761 -1.4734 15615TIP3 H2 3420 7.639 7.310 13.216 0.3582 0.1102 -0.3666 15616TIP3 OH2 3421 1.236 0.880 9.163 -0.7127 0.7476 -0.2968 15616TIP3 H1 3422 1.315 0.826 9.157 -0.5782 0.5542 2.0882 15616TIP3 H2 3423 1.267 0.969 9.151 0.0902 0.7586 1.5105 15617TIP3 OH2 3424 9.241 8.187 1.021 -0.3255 0.5500 -0.6338 15617TIP3 H1 3425 9.231 8.272 0.979 -2.9244 0.3347 -0.5814 15617TIP3 H2 3426 9.153 8.163 1.049 0.4952 -1.7234 0.2420 15618TIP3 OH2 3427 8.861 11.382 1.380 -0.1392 0.3150 0.1903 15618TIP3 H1 3428 8.776 11.358 1.416 -0.8391 1.7654 -0.4082 15618TIP3 H2 3429 8.859 11.478 1.375 1.6560 0.4016 0.4588 15619TIP3 OH2 3430 10.592 7.498 8.520 -0.4957 -0.2605 0.5421 15619TIP3 H1 3431 10.584 7.423 8.580 -0.6626 -1.6010 -1.0730 15619TIP3 H2 3432 10.685 7.520 8.522 -0.5046 -0.2698 1.2956 15620TIP3 OH2 3433 0.449 1.045 9.172 -0.2345 -0.0900 0.1091 15620TIP3 H1 3434 0.540 1.073 9.176 -0.7404 1.9524 -1.0965 15620TIP3 H2 3435 0.453 0.953 9.144 1.4298 -0.0007 -0.0488 15621TIP3 OH2 3436 3.516 4.045 8.980 -0.4710 -0.1485 0.2415 15621TIP3 H1 3437 3.566 4.047 8.899 0.0359 -3.1380 0.3479 15621TIP3 H2 3438 3.430 4.079 8.956 -0.0743 -0.1885 -1.3558 15622TIP3 OH2 3439 6.094 2.191 10.520 -0.2215 0.2952 0.1500 15622TIP3 H1 3440 6.152 2.196 10.444 0.6425 1.4895 0.8568 15622TIP3 H2 3441 6.153 2.179 10.594 -1.0358 -0.5942 0.6824 15623TIP3 OH2 3442 0.461 9.892 10.164 0.1183 0.6450 -0.7293 15623TIP3 H1 3443 0.400 9.963 10.144 1.0621 0.7509 -3.6949 15623TIP3 H2 3444 0.544 9.920 10.126 0.9460 -1.3289 -0.4938 15624TIP3 OH2 3445 5.159 4.465 9.330 -0.7763 -0.1539 -0.3445 15624TIP3 H1 3446 5.077 4.452 9.284 -0.7902 0.6168 -0.5441 15624TIP3 H2 3447 5.218 4.501 9.265 -0.0887 -1.2569 -0.3631 15625TIP3 OH2 3448 2.826 2.904 11.297 0.0655 0.3586 -0.6641 15625TIP3 H1 3449 2.815 2.943 11.210 1.4402 2.5287 0.0469 15625TIP3 H2 3450 2.743 2.923 11.342 -0.3098 0.0305 -1.2058 15626TIP3 OH2 3451 10.698 5.694 0.560 -0.0950 0.2733 -0.1538 15626TIP3 H1 3452 10.615 5.650 0.577 0.8860 -1.4312 0.6076 15626TIP3 H2 3453 10.729 5.721 0.646 0.5047 0.1317 -0.3147 15627TIP3 OH2 3454 8.909 10.798 9.405 -0.0391 -0.0935 0.0621 15627TIP3 H1 3455 8.903 10.823 9.497 0.1169 0.4936 -0.0814 15627TIP3 H2 3456 9.001 10.809 9.383 0.6108 -3.3331 0.6713 15628TIP3 OH2 3457 4.832 7.743 11.373 -0.5292 0.1827 0.8251 15628TIP3 H1 3458 4.877 7.662 11.397 -2.7411 -0.8863 1.7375 15628TIP3 H2 3459 4.890 7.813 11.403 1.0822 -1.0700 0.7487 15629TIP3 OH2 3460 4.695 7.178 12.597 -0.0288 0.4367 1.1455 15629TIP3 H1 3461 4.736 7.137 12.673 -2.6490 -2.7259 1.0699 15629TIP3 H2 3462 4.741 7.141 12.522 0.3635 0.9733 1.1134 15630TIP3 OH2 3463 8.547 9.967 3.204 -0.5614 -0.1056 -0.2860 15630TIP3 H1 3464 8.611 9.904 3.237 -1.7915 -0.4125 1.7073 15630TIP3 H2 3465 8.585 10.053 3.223 -0.5837 -0.2837 0.5816 15631TIP3 OH2 3466 2.451 0.128 9.855 0.1299 0.0101 -0.1977 15631TIP3 H1 3467 2.541 0.141 9.886 0.0388 1.1613 -0.3927 15631TIP3 H2 3468 2.457 0.134 9.760 -0.1274 -0.1454 -0.2245 15632TIP3 OH2 3469 5.492 6.859 9.048 -0.2147 -0.5173 0.1512 15632TIP3 H1 3470 5.569 6.805 9.064 -1.6515 -2.9036 -0.4679 15632TIP3 H2 3471 5.519 6.921 8.981 0.9175 -1.9271 -0.7388 15633TIP3 OH2 3472 2.280 8.026 11.460 -0.3758 -0.6233 0.0008 15633TIP3 H1 3473 2.362 7.980 11.480 0.3023 1.4956 2.9907 15633TIP3 H2 3474 2.303 8.086 11.389 -0.1106 -1.8341 -0.9713 15634TIP3 OH2 3475 3.939 9.704 10.239 0.4681 0.5867 0.2992 15634TIP3 H1 3476 3.890 9.701 10.156 1.0677 0.8976 -0.0751 15634TIP3 H2 3477 4.019 9.752 10.217 0.8475 0.2585 0.9509 15635TIP3 OH2 3478 7.454 0.480 11.681 -0.7949 0.1315 0.1756 15635TIP3 H1 3479 7.429 0.549 11.743 -1.0510 -0.7492 1.0815 15635TIP3 H2 3480 7.371 0.444 11.651 -0.6746 0.5941 -0.7595 15636TIP3 OH2 3481 5.281 2.976 8.785 0.0506 -0.2268 0.5088 15636TIP3 H1 3482 5.281 3.070 8.770 -1.5806 -0.2759 0.0600 15636TIP3 H2 3483 5.205 2.960 8.840 0.1950 -1.3132 0.4178 15637TIP3 OH2 3484 7.812 6.426 0.913 0.0515 -0.4730 -0.3009 15637TIP3 H1 3485 7.722 6.458 0.915 -0.5867 -2.1111 -0.6858 15637TIP3 H2 3486 7.818 6.367 0.988 0.4000 -1.3197 -0.9694 15638TIP3 OH2 3487 1.132 7.891 10.922 -0.6830 0.4909 0.1418 15638TIP3 H1 3488 1.180 7.953 10.867 0.3659 0.3259 0.8523 15638TIP3 H2 3489 1.200 7.843 10.969 -1.5610 1.0227 2.0313 15639TIP3 OH2 3490 3.294 5.193 0.416 0.1977 -0.2634 -0.3222 15639TIP3 H1 3491 3.371 5.246 0.434 -0.2006 0.6834 -1.3115 15639TIP3 H2 3492 3.227 5.229 0.475 -0.0089 0.2217 -0.8341 15640TIP3 OH2 3493 2.534 0.369 10.861 0.2012 -0.0173 -0.0355 15640TIP3 H1 3494 2.500 0.457 10.842 -0.1794 -0.3856 -1.1573 15640TIP3 H2 3495 2.622 0.385 10.896 0.5007 0.7952 -1.0961 15641TIP3 OH2 3496 5.168 2.775 9.999 -0.2138 -0.5653 -0.2115 15641TIP3 H1 3497 5.080 2.739 9.984 -0.5730 0.2132 -0.0004 15641TIP3 H2 3498 5.172 2.789 10.093 -0.5898 1.2049 -0.4308 15642TIP3 OH2 3499 2.402 6.249 2.997 -0.3561 -0.2918 -0.1054 15642TIP3 H1 3500 2.429 6.332 3.038 -0.1409 -0.6065 0.4002 15642TIP3 H2 3501 2.461 6.184 3.035 -1.2873 -0.8605 0.3904 15643TIP3 OH2 3502 6.936 8.223 11.435 -0.0088 -0.0520 0.1812 15643TIP3 H1 3503 6.986 8.283 11.491 -1.5845 1.2368 0.2851 15643TIP3 H2 3504 6.873 8.279 11.390 -2.8053 -1.7626 1.6482 15644TIP3 OH2 3505 6.447 0.338 2.240 -0.3232 0.1428 0.3859 15644TIP3 H1 3506 6.535 0.352 2.276 -0.0067 -0.4758 -0.1270 15644TIP3 H2 3507 6.398 0.416 2.266 0.1152 0.0862 1.4641 15645TIP3 OH2 3508 8.866 6.602 11.234 0.6733 0.3997 -0.3118 15645TIP3 H1 3509 8.848 6.604 11.328 -0.2070 0.4813 -0.4706 15645TIP3 H2 3510 8.929 6.531 11.223 1.0827 0.6452 0.3857 15646TIP3 OH2 3511 2.100 1.313 1.020 -0.2977 -0.3966 0.8848 15646TIP3 H1 3512 2.066 1.258 0.949 -0.1133 0.9172 -0.2573 15646TIP3 H2 3513 2.041 1.388 1.023 1.1412 0.7882 0.4304 15647TIP3 OH2 3514 4.241 11.301 10.311 0.4219 -0.8468 -1.0599 15647TIP3 H1 3515 4.297 11.279 10.236 -0.8112 -2.8435 -1.4790 15647TIP3 H2 3516 4.283 11.258 10.386 0.0685 -1.3780 -1.1648 15648TIP3 OH2 3517 2.091 7.917 10.961 0.3317 0.3582 0.0964 15648TIP3 H1 3518 2.173 7.967 10.962 0.6910 -0.2070 1.2707 15648TIP3 H2 3519 2.028 7.976 10.919 0.8460 1.6471 1.0562 15649TIP3 OH2 3520 2.158 1.358 9.060 0.6697 -0.4053 -0.2554 15649TIP3 H1 3521 2.126 1.270 9.080 0.4834 -0.3648 -0.3661 15649TIP3 H2 3522 2.166 1.359 8.964 -0.0562 -0.0577 -0.3163 15650TIP3 OH2 3523 4.252 10.418 12.232 0.5469 0.3724 0.8862 15650TIP3 H1 3524 4.279 10.497 12.279 0.7424 0.4158 0.6971 15650TIP3 H2 3525 4.247 10.445 12.140 2.7257 -0.3912 0.5104 15651TIP3 OH2 3526 5.912 11.209 11.282 0.8609 -0.3252 0.8533 15651TIP3 H1 3527 5.855 11.252 11.218 1.7982 1.6353 1.2774 15651TIP3 H2 3528 5.926 11.121 11.246 -0.7387 -0.1657 -0.2824 15652TIP3 OH2 3529 5.389 3.275 12.756 0.1545 -0.1803 0.1986 15652TIP3 H1 3530 5.433 3.360 12.760 1.0642 -0.6795 1.5483 15652TIP3 H2 3531 5.379 3.257 12.662 0.7791 0.9850 -0.1053 15653TIP3 OH2 3532 5.356 7.347 3.327 0.2622 -0.1633 -0.3221 15653TIP3 H1 3533 5.345 7.261 3.286 -1.1157 -0.0804 -0.1515 15653TIP3 H2 3534 5.286 7.401 3.292 0.0617 0.3913 0.8738 15654TIP3 OH2 3535 11.193 0.968 4.302 0.5442 -0.1262 -0.2521 15654TIP3 H1 3536 11.219 1.005 4.218 0.6449 0.3647 -0.0102 15654TIP3 H2 3537 11.268 0.915 4.329 0.7106 0.1109 -0.2447 15655TIP3 OH2 3538 3.956 9.326 4.461 -0.5957 -0.6641 -0.0669 15655TIP3 H1 3539 4.000 9.259 4.409 -1.8993 -1.0488 -0.7247 15655TIP3 H2 3540 3.946 9.286 4.548 -1.8916 -1.6154 -0.6093 15656TIP3 OH2 3541 2.266 5.826 12.308 0.3336 0.1630 -0.5954 15656TIP3 H1 3542 2.215 5.907 12.313 -1.8818 -1.0011 -2.6173 15656TIP3 H2 3543 2.356 5.856 12.292 -0.3431 2.2181 -0.9181 15657TIP3 OH2 3544 2.714 1.675 0.385 0.4334 -0.2941 0.5930 15657TIP3 H1 3545 2.793 1.718 0.419 -0.6325 0.5865 2.0728 15657TIP3 H2 3546 2.656 1.669 0.460 -1.5072 0.4568 -0.7724 15658TIP3 OH2 3547 2.200 4.005 10.988 -0.0406 0.3039 0.0293 15658TIP3 H1 3548 2.157 3.951 11.053 1.2883 -0.7342 0.0906 15658TIP3 H2 3549 2.156 3.983 10.905 0.0013 -0.3401 0.1724 15659TIP3 OH2 3550 4.174 6.220 10.194 -0.0618 -0.1045 0.2446 15659TIP3 H1 3551 4.178 6.177 10.279 1.5426 1.6740 1.1496 15659TIP3 H2 3552 4.080 6.223 10.173 -0.4104 -1.3248 1.5170 15660TIP3 OH2 3553 10.229 5.936 13.528 0.2191 0.2985 0.3587 15660TIP3 H1 3554 10.247 5.857 13.478 -0.4229 0.1002 0.4314 15660TIP3 H2 3555 10.261 6.007 13.473 -1.3188 0.1600 -0.7843 15661TIP3 OH2 3556 7.891 3.820 0.038 -0.4846 -0.2775 -0.6031 15661TIP3 H1 3557 7.972 3.771 0.054 -0.1752 0.2929 -0.3676 15661TIP3 H2 3558 7.822 3.766 0.076 -0.5262 -1.8513 -2.7327 15662TIP3 OH2 3559 6.418 11.038 9.296 0.0509 -0.0392 -0.2479 15662TIP3 H1 3560 6.363 10.982 9.240 1.3335 0.4802 -2.1230 15662TIP3 H2 3561 6.445 10.980 9.368 0.4016 -1.5442 -1.5154 15663TIP3 OH2 3562 4.193 1.322 11.209 -0.5554 -0.1791 0.2884 15663TIP3 H1 3563 4.219 1.316 11.118 0.6304 1.4056 0.4808 15663TIP3 H2 3564 4.103 1.355 11.206 0.1248 1.7780 -0.3345 15664TIP3 OH2 3565 4.834 0.412 4.622 -0.1434 -0.1533 0.2184 15664TIP3 H1 3566 4.812 0.416 4.715 0.5297 -0.3677 0.3894 15664TIP3 H2 3567 4.919 0.369 4.619 -1.3414 -2.6802 -0.6718 15665TIP3 OH2 3568 5.064 7.886 13.473 0.0211 0.4369 0.0898 15665TIP3 H1 3569 5.069 7.832 13.395 -0.6226 -4.1481 2.8327 15665TIP3 H2 3570 5.152 7.885 13.510 -0.1534 0.7131 0.5383 15666TIP3 OH2 3571 4.488 7.614 9.762 0.4585 -0.3982 0.5265 15666TIP3 H1 3572 4.522 7.529 9.735 1.3960 0.2402 -0.3787 15666TIP3 H2 3573 4.559 7.653 9.813 0.7702 0.6057 -0.6619 15667TIP3 OH2 3574 1.201 10.683 10.839 -0.2535 0.4701 0.1045 15667TIP3 H1 3575 1.155 10.767 10.837 -0.5306 0.3229 -2.5420 15667TIP3 H2 3576 1.266 10.693 10.909 -2.0603 1.8580 1.7038 15668TIP3 OH2 3577 6.178 8.158 10.089 0.0964 -0.2480 0.0109 15668TIP3 H1 3578 6.214 8.238 10.051 -0.3762 0.1900 0.4569 15668TIP3 H2 3579 6.231 8.142 10.167 -0.7231 0.4694 0.7384 15669TIP3 OH2 3580 9.056 8.697 12.149 0.2152 -0.7379 0.5250 15669TIP3 H1 3581 8.992 8.749 12.100 -0.2084 -2.0956 -0.4219 15669TIP3 H2 3582 9.124 8.760 12.174 -1.6472 0.8274 1.9074 15670TIP3 OH2 3583 10.700 8.817 9.941 0.2020 0.7582 -0.1851 15670TIP3 H1 3584 10.671 8.848 10.027 0.9395 -0.4379 0.5213 15670TIP3 H2 3585 10.796 8.817 9.946 0.3806 -3.6212 0.7236 15671TIP3 OH2 3586 3.431 8.807 1.717 -0.1013 0.0306 0.1226 15671TIP3 H1 3587 3.371 8.876 1.744 -1.1670 -0.6848 -0.3462 15671TIP3 H2 3588 3.514 8.852 1.698 -0.3383 0.9701 1.2411 15672TIP3 OH2 3589 6.985 10.740 12.586 0.3953 0.0188 0.0805 15672TIP3 H1 3590 6.902 10.717 12.544 -0.0575 -0.7466 1.3324 15672TIP3 H2 3591 6.982 10.695 12.670 2.3105 -0.4372 -0.0550 15673TIP3 OH2 3592 3.890 0.137 11.758 -0.4149 0.3159 0.2606 15673TIP3 H1 3593 3.814 0.168 11.808 -1.7274 -0.7656 -0.9965 15673TIP3 H2 3594 3.861 0.138 11.667 1.1765 0.0858 -0.2830 15674TIP3 OH2 3595 9.483 7.444 12.363 0.1025 -0.5873 0.0149 15674TIP3 H1 3596 9.423 7.511 12.398 1.0405 -0.0420 0.6295 15674TIP3 H2 3597 9.428 7.390 12.307 -1.0858 -0.4189 0.9697 15675TIP3 OH2 3598 7.624 10.367 11.296 -0.0013 -0.3556 -0.2311 15675TIP3 H1 3599 7.689 10.390 11.362 2.4117 -0.4268 -2.4359 15675TIP3 H2 3600 7.554 10.324 11.345 2.9160 -2.9919 1.9890 15676TIP3 OH2 3601 2.162 8.523 10.785 -0.1473 0.1969 -0.3486 15676TIP3 H1 3602 2.229 8.501 10.721 -0.6249 -0.4959 -0.6199 15676TIP3 H2 3603 2.105 8.446 10.789 0.0306 0.1092 1.1236 15677TIP3 OH2 3604 10.928 10.373 11.123 0.4842 0.1569 0.4399 15677TIP3 H1 3605 10.855 10.383 11.184 -1.0918 -1.1609 -1.0903 15677TIP3 H2 3606 10.892 10.399 11.038 1.7367 -0.7155 -0.4003 15678TIP3 OH2 3607 0.681 0.659 1.874 0.4364 0.0453 -0.0958 15678TIP3 H1 3608 0.687 0.749 1.908 0.4858 -0.4934 1.3691 15678TIP3 H2 3609 0.596 0.628 1.903 0.1697 -0.1968 -1.1065 15679TIP3 OH2 3610 11.171 8.789 10.730 -0.1708 0.4603 0.1936 15679TIP3 H1 3611 11.259 8.787 10.692 0.5562 0.7414 1.8013 15679TIP3 H2 3612 11.113 8.796 10.654 1.2215 1.1876 -0.8597 15680TIP3 OH2 3613 0.597 10.647 9.490 0.2131 -0.3468 0.4332 15680TIP3 H1 3614 0.638 10.664 9.405 0.4290 -1.4313 0.3004 15680TIP3 H2 3615 0.567 10.733 9.520 1.4536 0.2806 -0.0491 15681TIP3 OH2 3616 4.726 10.548 2.600 -0.3640 -0.0952 0.3058 15681TIP3 H1 3617 4.821 10.551 2.590 -0.0437 -2.6789 1.7806 15681TIP3 H2 3618 4.698 10.639 2.587 2.4324 0.9916 1.1121 15682TIP3 OH2 3619 8.146 8.111 9.798 0.5016 0.4078 -0.0930 15682TIP3 H1 3620 8.207 8.184 9.787 -0.0078 0.7368 -0.7838 15682TIP3 H2 3621 8.091 8.137 9.872 -0.3429 1.2020 -0.9847 15683TIP3 OH2 3622 4.431 11.130 12.053 -0.5804 0.1393 0.0304 15683TIP3 H1 3623 4.339 11.141 12.080 0.3618 1.2831 3.2028 15683TIP3 H2 3624 4.460 11.052 12.099 0.3200 0.3388 -0.1840 15684TIP3 OH2 3625 2.085 0.564 11.886 -0.0323 0.2058 -0.5588 15684TIP3 H1 3626 2.073 0.651 11.925 1.2663 0.1560 0.0236 15684TIP3 H2 3627 2.044 0.504 11.948 0.5109 0.2751 -0.1261 15685TIP3 OH2 3628 6.199 10.119 9.397 -0.1549 0.5819 -0.1947 15685TIP3 H1 3629 6.116 10.085 9.429 -0.4781 0.2974 -1.2982 15685TIP3 H2 3630 6.263 10.051 9.419 -0.5422 -0.0680 -1.0445 15686TIP3 OH2 3631 7.227 8.486 10.157 0.8189 -0.1942 -0.4709 15686TIP3 H1 3632 7.150 8.497 10.100 -0.2681 -2.0478 0.5713 15686TIP3 H2 3633 7.291 8.441 10.102 -0.4797 -2.6086 -0.1120 15687TIP3 OH2 3634 7.609 2.259 1.660 0.0540 -0.5252 0.0002 15687TIP3 H1 3635 7.622 2.238 1.753 -0.4486 1.8895 0.6817 15687TIP3 H2 3636 7.698 2.257 1.623 0.3510 -0.7978 0.6997 15688TIP3 OH2 3637 10.975 7.909 10.459 -1.2919 0.3439 -0.5559 15688TIP3 H1 3638 10.943 7.972 10.394 -1.0790 -0.0276 -1.0284 15688TIP3 H2 3639 10.963 7.953 10.543 -0.8338 1.1465 -0.8987 15689TIP3 OH2 3640 10.418 6.787 2.051 -0.4342 0.7719 0.3074 15689TIP3 H1 3641 10.493 6.729 2.035 -1.2004 -0.0390 -0.4672 15689TIP3 H2 3642 10.388 6.764 2.139 -0.4393 0.3257 0.1906 15690TIP3 OH2 3643 6.104 8.558 11.521 0.0209 0.0018 0.5400 15690TIP3 H1 3644 6.074 8.600 11.440 -1.6382 -1.5724 0.2699 15690TIP3 H2 3645 6.196 8.582 11.528 -0.0103 0.8704 -1.3621 15691TIP3 OH2 3646 0.641 2.654 0.429 0.0799 0.5223 0.2373 15691TIP3 H1 3647 0.546 2.647 0.423 0.1795 -1.1990 -0.0222 15691TIP3 H2 3648 0.657 2.702 0.510 -1.0183 -0.1110 0.8543 15692TIP3 OH2 3649 7.244 6.126 4.797 -0.2268 0.0897 0.4285 15692TIP3 H1 3650 7.268 6.216 4.777 -0.1713 0.2612 1.2157 15692TIP3 H2 3651 7.262 6.117 4.891 0.0947 -0.8439 0.2854 15693TIP3 OH2 3652 8.273 7.253 8.295 0.0185 0.4228 -0.2791 15693TIP3 H1 3653 8.299 7.345 8.287 0.3996 0.1497 -3.9773 15693TIP3 H2 3654 8.354 7.204 8.282 -0.3944 -0.4434 0.3510 15694TIP3 OH2 3655 7.286 3.053 4.102 -0.0413 0.0641 -0.0551 15694TIP3 H1 3656 7.244 2.983 4.151 0.7480 -0.7889 -0.5765 15694TIP3 H2 3657 7.379 3.031 4.104 0.0078 -0.0069 -1.9773 15695TIP3 OH2 3658 7.491 11.386 8.966 -0.5597 0.3638 -0.7079 15695TIP3 H1 3659 7.514 11.335 9.043 -1.6422 -0.1230 -0.6792 15695TIP3 H2 3660 7.478 11.475 8.999 -0.6689 0.2306 -0.3875 15696TIP3 OH2 3661 1.666 8.222 11.781 -0.2630 0.0354 0.5004 15696TIP3 H1 3662 1.584 8.270 11.795 -0.6055 -0.6194 0.7501 15696TIP3 H2 3663 1.703 8.261 11.702 1.1800 3.0943 2.4494 15697TIP3 OH2 3664 8.687 11.234 0.746 0.2533 -0.2119 -0.1901 15697TIP3 H1 3665 8.606 11.227 0.796 0.0834 -1.4227 -0.6034 15697TIP3 H2 3666 8.757 11.222 0.811 0.1553 1.3489 0.2557 15698TIP3 OH2 3667 10.991 9.300 1.270 -0.6467 -0.2264 -0.4215 15698TIP3 H1 3668 10.956 9.334 1.188 -3.0919 -2.0112 -0.2355 15698TIP3 H2 3669 11.004 9.207 1.254 2.3166 -0.0017 0.1890 15699TIP3 OH2 3670 7.303 11.394 3.081 0.1122 0.2583 0.0888 15699TIP3 H1 3671 7.369 11.330 3.055 0.6106 0.2869 1.2630 15699TIP3 H2 3672 7.221 11.345 3.082 0.4409 -0.2855 0.6854 15700TIP3 OH2 3673 5.898 0.451 10.662 -0.3141 0.5857 -0.4779 15700TIP3 H1 3674 5.807 0.431 10.640 -0.1936 2.2560 -2.8411 15700TIP3 H2 3675 5.949 0.418 10.588 0.6399 2.4208 -0.6883 15701TIP3 OH2 3676 10.238 9.420 11.433 0.0771 0.0920 0.6963 15701TIP3 H1 3677 10.193 9.475 11.370 -0.1658 0.3539 1.0907 15701TIP3 H2 3678 10.241 9.334 11.392 1.6462 0.6705 -0.5100 15702TIP3 OH2 3679 2.071 10.857 10.222 -0.0839 0.1078 0.2771 15702TIP3 H1 3680 2.161 10.880 10.198 0.2647 -0.3755 1.0731 15702TIP3 H2 3681 2.070 10.761 10.220 -0.2413 0.0749 1.4412 15703TIP3 OH2 3682 3.596 1.810 9.308 -0.3829 -0.2853 0.3666 15703TIP3 H1 3683 3.658 1.870 9.351 -1.8092 -0.5597 2.9770 15703TIP3 H2 3684 3.642 1.726 9.306 0.5908 0.2437 -0.8556 15704TIP3 OH2 3685 8.413 10.527 3.925 0.0905 0.1783 -0.4125 15704TIP3 H1 3686 8.373 10.537 4.011 2.0189 0.4614 0.5187 15704TIP3 H2 3687 8.395 10.610 3.880 0.3884 0.6524 0.3264 15705TIP3 OH2 3688 11.314 8.623 9.868 0.1003 -0.4884 -0.0670 15705TIP3 H1 3689 11.287 8.595 9.955 2.1270 -0.2847 0.6768 15705TIP3 H2 3690 11.380 8.558 9.842 -0.8637 -0.8712 -1.7175 15706TIP3 OH2 3691 2.537 11.176 12.693 -0.0345 0.1574 0.0874 15706TIP3 H1 3692 2.592 11.167 12.771 -0.9426 0.8232 0.8259 15706TIP3 H2 3693 2.453 11.207 12.726 -0.4492 0.4255 -1.1583 15707TIP3 OH2 3694 3.449 4.104 0.331 0.0783 -0.0489 -0.2365 15707TIP3 H1 3695 3.472 4.187 0.372 -0.0392 0.1345 -0.5401 15707TIP3 H2 3696 3.471 4.115 0.239 -0.3224 -0.2055 -0.3560 15708TIP3 OH2 3697 10.880 4.147 10.472 0.1219 -0.5365 0.1543 15708TIP3 H1 3698 10.919 4.115 10.554 -0.0788 0.7483 0.7783 15708TIP3 H2 3699 10.880 4.242 10.481 1.0972 -0.3095 -1.8259 15709TIP3 OH2 3700 10.734 11.432 9.746 -0.5559 -0.0119 -0.3083 15709TIP3 H1 3701 10.784 11.353 9.768 -3.4488 -2.5522 -1.9738 15709TIP3 H2 3702 10.778 11.467 9.668 -0.2194 -1.0627 -0.6098 15710TIP3 OH2 3703 2.825 6.454 10.891 0.0208 -0.7698 -0.2388 15710TIP3 H1 3704 2.916 6.463 10.861 -0.2197 -1.7886 -1.3724 15710TIP3 H2 3705 2.832 6.445 10.986 1.1274 -0.9531 -0.3231 15711TIP3 OH2 3706 7.462 7.034 0.685 -0.5276 0.2047 -0.0860 15711TIP3 H1 3707 7.370 7.051 0.664 -0.9721 -0.8744 0.8637 15711TIP3 H2 3708 7.504 7.120 0.683 -0.2045 0.3549 -6.2528 15712TIP3 OH2 3709 2.847 6.591 3.486 0.2398 0.0216 -0.0873 15712TIP3 H1 3710 2.919 6.539 3.520 0.8532 1.4802 0.9203 15712TIP3 H2 3711 2.778 6.527 3.466 0.7046 -1.1019 1.7387 15713TIP3 OH2 3712 5.248 0.317 9.477 -0.0233 -0.0259 -0.6271 15713TIP3 H1 3713 5.271 0.226 9.492 1.3491 0.0346 -2.0863 15713TIP3 H2 3714 5.304 0.366 9.538 -0.8044 -0.1362 0.1987 15714TIP3 OH2 3715 1.839 0.504 2.585 0.3126 0.1643 -0.0993 15714TIP3 H1 3716 1.812 0.475 2.498 0.6173 -1.6095 0.3531 15714TIP3 H2 3717 1.845 0.423 2.636 1.0040 1.0811 1.3273 15715TIP3 OH2 3718 3.913 10.974 0.178 0.4183 0.7519 1.0057 15715TIP3 H1 3719 3.844 11.029 0.143 -0.6942 -1.0877 0.1380 15715TIP3 H2 3720 3.994 11.020 0.159 -0.5294 3.2201 2.4960 15716TIP3 OH2 3721 1.948 10.433 11.282 0.0927 0.4109 0.0170 15716TIP3 H1 3722 1.992 10.479 11.211 0.6512 1.1696 0.8229 15716TIP3 H2 3723 2.020 10.398 11.336 -0.1904 2.5825 1.9509 15717TIP3 OH2 3724 0.804 11.467 8.951 -0.1358 0.1572 0.0373 15717TIP3 H1 3725 0.836 11.475 9.041 -0.5357 0.9015 0.1178 15717TIP3 H2 3726 0.727 11.411 8.958 0.0597 -0.1039 0.1046 15718TIP3 OH2 3727 10.559 0.981 1.361 0.2802 -0.2415 0.0602 15718TIP3 H1 3728 10.556 1.039 1.437 0.3950 -2.2143 1.6595 15718TIP3 H2 3729 10.652 0.980 1.336 -0.0590 2.1253 -1.5854 15719TIP3 OH2 3730 5.330 2.065 9.629 0.4317 -0.5227 -0.1260 15719TIP3 H1 3731 5.406 2.007 9.633 0.2982 -0.6453 0.7137 15719TIP3 H2 3732 5.255 2.007 9.626 0.2482 -0.4240 1.6543 15720TIP3 OH2 3733 4.964 9.297 11.719 0.4023 -0.4872 -0.2820 15720TIP3 H1 3734 5.028 9.338 11.777 -0.4492 -0.7519 0.8823 15720TIP3 H2 3735 5.012 9.226 11.676 0.9279 -0.5978 0.4641 15721TIP3 OH2 3736 4.540 8.632 12.461 -0.3379 0.1525 0.1688 15721TIP3 H1 3737 4.550 8.644 12.555 0.7152 0.1916 0.0710 15721TIP3 H2 3738 4.618 8.582 12.436 -0.1926 0.8375 -0.8017 15722TIP3 OH2 3739 7.107 6.608 9.510 0.2943 0.2082 0.1599 15722TIP3 H1 3740 7.061 6.636 9.589 -0.3559 2.4175 -0.9369 15722TIP3 H2 3741 7.173 6.676 9.494 -0.0767 0.2044 -1.5857 15723TIP3 OH2 3742 2.481 4.202 12.106 -0.9096 0.0367 -0.7139 15723TIP3 H1 3743 2.421 4.240 12.170 -0.8714 -1.1221 0.0398 15723TIP3 H2 3744 2.424 4.167 12.037 -0.9326 1.6813 -1.5875 15724TIP3 OH2 3745 4.561 10.507 10.130 -0.3273 0.7041 0.6826 15724TIP3 H1 3746 4.547 10.536 10.220 2.2160 1.4808 0.8900 15724TIP3 H2 3747 4.548 10.586 10.077 -2.0544 0.2005 0.2851 15725TIP3 OH2 3748 2.871 3.529 10.684 -0.4838 -0.8027 0.0081 15725TIP3 H1 3749 2.858 3.619 10.654 0.4376 -0.7149 -0.1325 15725TIP3 H2 3750 2.797 3.513 10.742 -1.5832 -0.5271 -1.2535 15726TIP3 OH2 3751 9.024 10.580 11.804 0.5165 -0.0422 -0.3751 15726TIP3 H1 3752 8.938 10.607 11.772 -0.2488 -0.7289 0.9862 15726TIP3 H2 3753 9.086 10.633 11.754 -0.5457 -1.0983 -2.9930 15727TIP3 OH2 3754 4.188 0.861 10.355 0.3000 -0.3248 0.5839 15727TIP3 H1 3755 4.135 0.824 10.285 -1.2353 -2.2037 2.6004 15727TIP3 H2 3756 4.251 0.793 10.377 1.2156 0.5091 0.6334 15728TIP3 OH2 3757 11.258 10.465 12.762 0.5902 -0.1716 -0.3503 15728TIP3 H1 3758 11.255 10.547 12.811 -1.3607 -0.6096 0.3783 15728TIP3 H2 3759 11.351 10.448 12.749 1.3687 -0.5941 4.2351 15729TIP3 OH2 3760 5.554 8.259 1.169 0.6135 0.2295 -0.2675 15729TIP3 H1 3761 5.580 8.262 1.261 0.0008 -1.5436 0.0038 15729TIP3 H2 3762 5.465 8.223 1.170 -0.0264 1.6878 -1.4666 15730TIP3 OH2 3763 6.219 1.772 12.717 -0.3931 0.0483 -0.0134 15730TIP3 H1 3764 6.247 1.811 12.634 -1.0347 0.4072 -0.0680 15730TIP3 H2 3765 6.223 1.678 12.701 0.3954 0.0897 -0.1384 15731TIP3 OH2 3766 4.841 5.758 10.253 -0.4626 -0.1327 -0.1661 15731TIP3 H1 3767 4.756 5.740 10.213 -0.3211 0.3729 -0.7146 15731TIP3 H2 3768 4.820 5.784 10.343 -0.9846 0.9219 -0.5723 15732TIP3 OH2 3769 4.753 5.608 9.883 0.0816 -0.1609 0.6032 15732TIP3 H1 3770 4.803 5.663 9.822 2.6171 -1.3445 1.4599 15732TIP3 H2 3771 4.724 5.533 9.831 2.2830 -1.1944 0.7451 15733TIP3 OH2 3772 0.698 3.303 9.463 0.5496 -0.2400 0.4069 15733TIP3 H1 3773 0.769 3.290 9.400 0.5364 -2.3359 0.7614 15733TIP3 H2 3774 0.637 3.362 9.419 1.2893 -0.4100 -0.8929 15734TIP3 OH2 3775 11.543 9.950 3.755 -0.5002 0.0010 0.4618 15734TIP3 H1 3776 11.597 9.874 3.778 -0.3391 0.5527 2.0418 15734TIP3 H2 3777 11.463 9.938 3.807 -1.5335 -0.3050 -1.1140 15735TIP3 OH2 3778 8.025 8.313 10.397 0.1681 -0.0757 -0.3463 15735TIP3 H1 3779 8.110 8.356 10.396 1.3303 -2.2255 -1.4704 15735TIP3 H2 3780 8.039 8.234 10.450 -0.8624 -0.9268 -1.3058 15736TIP3 OH2 3781 3.945 10.136 10.937 -0.3268 0.5991 -0.2039 15736TIP3 H1 3782 3.859 10.154 10.901 0.0143 1.1164 -0.7623 15736TIP3 H2 3783 3.958 10.203 11.004 -0.7668 -0.0843 0.5920 15737TIP3 OH2 3784 2.603 5.822 10.968 0.0351 0.0023 0.3419 15737TIP3 H1 3785 2.636 5.831 11.057 3.3783 0.0228 -0.7737 15737TIP3 H2 3786 2.671 5.773 10.922 1.3089 4.7006 -3.5790 15738TIP3 OH2 3787 7.622 0.462 9.622 -0.3344 -0.0133 -0.3127 15738TIP3 H1 3788 7.680 0.485 9.549 -1.3908 0.9478 -0.8740 15738TIP3 H2 3789 7.666 0.496 9.699 0.4946 -0.4965 -0.5558 15739TIP3 OH2 3790 2.694 6.775 12.667 0.1079 0.0660 0.7399 15739TIP3 H1 3791 2.780 6.766 12.625 -0.2530 1.5528 -0.3697 15739TIP3 H2 3792 2.655 6.688 12.659 0.1260 0.2305 -1.9029 15740TIP3 OH2 3793 2.624 5.718 9.719 0.5223 0.0957 0.3353 15740TIP3 H1 3794 2.554 5.712 9.784 -0.6078 1.2031 -0.7239 15740TIP3 H2 3795 2.704 5.728 9.771 -0.4265 1.8107 1.5896 15741TIP3 OH2 3796 8.745 0.176 11.755 -0.0673 0.1718 0.2940 15741TIP3 H1 3797 8.748 0.254 11.700 -0.3630 -0.0229 -0.0070 15741TIP3 H2 3798 8.697 0.204 11.833 -0.6131 0.1625 -0.0341 15742TIP3 OH2 3799 6.029 1.966 0.332 -0.5822 0.0922 0.1053 15742TIP3 H1 3800 5.976 1.931 0.261 -0.0483 -1.8632 0.6076 15742TIP3 H2 3801 6.049 2.056 0.305 -0.3697 -0.5915 -2.2260 15743TIP3 OH2 3802 10.638 8.079 11.717 0.4914 0.6120 0.0133 15743TIP3 H1 3803 10.630 8.087 11.812 1.9143 -5.6534 1.0873 15743TIP3 H2 3804 10.548 8.077 11.686 -0.0681 0.8358 1.5143 15744TIP3 OH2 3805 10.961 0.140 10.315 -0.6143 0.1481 -0.2776 15744TIP3 H1 3806 10.954 0.231 10.342 -0.9276 -0.0084 0.1753 15744TIP3 H2 3807 10.936 0.141 10.222 0.2960 0.6559 -0.5248 15745TIP3 OH2 3808 8.749 1.255 10.733 -0.7742 0.8103 0.1708 15745TIP3 H1 3809 8.784 1.250 10.644 -2.5274 0.9339 -0.5733 15745TIP3 H2 3810 8.803 1.321 10.776 -1.0430 2.1422 -1.4025 15746TIP3 OH2 3811 0.903 5.536 12.455 -0.1551 0.0427 0.0011 15746TIP3 H1 3812 0.846 5.460 12.448 1.1828 -0.9472 -0.6327 15746TIP3 H2 3813 0.866 5.588 12.527 -1.8907 -0.4798 -0.4705 15747TIP3 OH2 3814 3.927 6.223 4.469 0.3895 -0.2470 -0.9831 15747TIP3 H1 3815 3.891 6.276 4.398 0.1637 -0.6602 -1.1793 15747TIP3 H2 3816 3.851 6.185 4.512 0.5490 -0.3987 -0.8337 15748TIP3 OH2 3817 0.532 3.120 13.561 -0.1137 -0.4439 0.6130 15748TIP3 H1 3818 0.534 3.025 13.554 -0.0183 -0.5402 1.7730 15748TIP3 H2 3819 0.560 3.138 13.651 2.5635 0.7832 -0.3353 15749TIP3 OH2 3820 0.266 7.013 11.602 0.3115 0.4239 -0.1145 15749TIP3 H1 3821 0.282 7.030 11.694 -2.5376 0.4906 0.4683 15749TIP3 H2 3822 0.215 7.088 11.572 0.4944 0.0216 -1.5323 15750TIP3 OH2 3823 1.042 3.944 12.042 0.0487 0.3858 0.0392 15750TIP3 H1 3824 1.025 4.001 11.966 -1.5449 2.6389 1.9572 15750TIP3 H2 3825 1.132 3.963 12.066 0.3198 0.2200 -0.7859 15751TIP3 OH2 3826 6.835 6.291 9.876 -0.2343 0.3847 0.1038 15751TIP3 H1 3827 6.842 6.208 9.923 -1.0875 -0.5709 -1.4080 15751TIP3 H2 3828 6.898 6.348 9.920 -0.6965 -0.5834 2.1209 15752TIP3 OH2 3829 3.224 9.331 11.204 0.5890 0.1740 -0.3256 15752TIP3 H1 3830 3.171 9.375 11.138 -1.3746 -1.3867 0.1319 15752TIP3 H2 3831 3.204 9.238 11.193 0.4842 -0.1568 2.2145 15753TIP3 OH2 3832 6.124 10.991 9.885 -0.2219 0.5912 -0.0519 15753TIP3 H1 3833 6.174 10.945 9.817 1.5430 -0.1943 1.6787 15753TIP3 H2 3834 6.047 10.936 9.900 0.0366 0.0937 -0.5223 15754TIP3 OH2 3835 2.428 9.174 10.116 -0.1461 -0.5809 -0.4247 15754TIP3 H1 3836 2.391 9.089 10.142 -0.5352 -0.3814 -0.3071 15754TIP3 H2 3837 2.493 9.193 10.183 -0.4825 -0.5075 -0.1185 15755TIP3 OH2 3838 6.698 9.424 11.312 -0.1531 0.4993 -0.2210 15755TIP3 H1 3839 6.690 9.336 11.349 0.3757 1.2845 1.9066 15755TIP3 H2 3840 6.727 9.410 11.222 1.3571 -1.4888 0.5026 15756TIP3 OH2 3841 6.394 4.508 12.621 -0.0000 -0.4489 -0.6504 15756TIP3 H1 3842 6.487 4.506 12.600 0.8985 3.1722 2.0406 15756TIP3 H2 3843 6.368 4.600 12.608 -3.6153 -1.5149 -2.4402 15757TIP3 OH2 3844 2.001 8.994 11.248 -0.2595 0.1152 0.3332 15757TIP3 H1 3845 1.994 8.923 11.184 -1.3373 0.3742 0.1429 15757TIP3 H2 3846 1.988 8.951 11.333 -2.3265 0.2470 0.1346 15758TIP3 OH2 3847 7.142 8.515 11.110 0.2095 -0.6404 -0.4224 15758TIP3 H1 3848 7.184 8.596 11.082 -2.9171 1.1289 -0.4464 15758TIP3 H2 3849 7.159 8.453 11.039 1.5238 0.4129 -1.0542 15759TIP3 OH2 3850 0.829 7.613 1.886 0.0622 0.1866 -0.0826 15759TIP3 H1 3851 0.873 7.568 1.958 -1.1402 -1.1644 -0.1482 15759TIP3 H2 3852 0.737 7.587 1.894 -0.4382 1.5502 -0.9679 15760TIP3 OH2 3853 5.610 8.128 12.119 0.2810 0.1718 0.2810 15760TIP3 H1 3854 5.666 8.191 12.166 1.3697 -2.0647 2.2113 15760TIP3 H2 3855 5.529 8.126 12.170 -0.0871 0.5862 -0.2737 15761TIP3 OH2 3856 1.787 3.986 12.234 -0.2172 0.6220 0.1991 15761TIP3 H1 3857 1.691 3.988 12.226 -0.2408 -0.4619 0.0439 15761TIP3 H2 3858 1.818 4.014 12.148 -0.3349 3.6180 1.0242 15762TIP3 OH2 3859 1.538 10.321 0.535 -0.0391 -0.4474 -0.4828 15762TIP3 H1 3860 1.493 10.263 0.596 -0.0125 0.4377 0.3989 15762TIP3 H2 3861 1.621 10.343 0.578 -0.0800 0.2920 -0.7593 15763TIP3 OH2 3862 3.589 9.115 10.981 0.4066 -0.5682 -0.2418 15763TIP3 H1 3863 3.503 9.076 10.997 -0.1728 0.5891 -0.4009 15763TIP3 H2 3864 3.600 9.177 11.053 0.4182 0.3934 -1.0560 15764TIP3 OH2 3865 1.913 6.173 12.519 0.0611 0.0336 0.0855 15764TIP3 H1 3866 1.824 6.142 12.531 -1.4652 3.0219 -2.2019 15764TIP3 H2 3867 1.930 6.227 12.596 -0.0808 -0.4973 0.4974 15765TIP3 OH2 3868 7.513 5.917 10.175 0.0539 0.4430 0.0257 15765TIP3 H1 3869 7.594 5.868 10.162 0.8026 1.5386 0.4116 15765TIP3 H2 3870 7.481 5.889 10.260 -0.8807 -1.2063 -0.8172 15766TIP3 OH2 3871 8.770 3.924 9.161 0.0918 -0.4473 0.3369 15766TIP3 H1 3872 8.736 3.843 9.197 -0.8232 0.0769 0.6749 15766TIP3 H2 3873 8.770 3.986 9.234 -0.4339 0.2170 -0.2128 15767TIP3 OH2 3874 7.270 2.963 1.352 -0.0724 0.3199 -0.7713 15767TIP3 H1 3875 7.184 3.001 1.368 -0.6654 -0.2705 -2.2859 15767TIP3 H2 3876 7.302 3.010 1.275 -0.6895 -1.8976 -2.4973 15768TIP3 OH2 3877 6.967 8.401 9.665 0.0198 0.0057 0.2344 15768TIP3 H1 3878 6.969 8.443 9.579 1.0796 0.9010 0.6724 15768TIP3 H2 3879 6.914 8.322 9.652 0.4447 -0.0619 -1.3247 15769TIP3 OH2 3880 5.503 6.319 2.750 -0.2642 -0.6346 -0.0476 15769TIP3 H1 3881 5.550 6.321 2.668 -0.3098 0.3958 -0.0656 15769TIP3 H2 3882 5.536 6.242 2.796 -0.5989 -1.5054 -1.2249 15770TIP3 OH2 3883 10.132 10.633 11.925 -0.7467 -0.3700 -0.6039 15770TIP3 H1 3884 10.226 10.640 11.903 -0.1795 -0.8921 1.5003 15770TIP3 H2 3885 10.092 10.602 11.844 0.7548 0.7024 -1.8283 15771TIP3 OH2 3886 1.535 2.265 13.327 0.2273 0.0772 0.0584 15771TIP3 H1 3887 1.605 2.223 13.376 -0.3892 -0.4194 0.5261 15771TIP3 H2 3888 1.513 2.203 13.258 0.2140 0.2165 -0.0645 15772TIP3 OH2 3889 4.402 2.065 0.247 -0.4336 -0.1281 -0.3066 15772TIP3 H1 3890 4.454 2.116 0.185 -1.7399 -0.7346 -1.9771 15772TIP3 H2 3891 4.430 1.975 0.234 0.4258 -0.1006 1.1831 15773TIP3 OH2 3892 3.092 4.944 9.952 0.1345 0.3201 0.0607 15773TIP3 H1 3893 3.003 4.964 9.924 0.4301 0.9363 -0.4733 15773TIP3 H2 3894 3.135 5.030 9.957 0.5716 0.0675 0.7641 15774TIP3 OH2 3895 4.880 6.021 2.851 0.7429 -0.3024 -0.6792 15774TIP3 H1 3896 4.968 6.021 2.815 1.2288 0.1809 0.4496 15774TIP3 H2 3897 4.875 6.102 2.902 0.1766 -1.0360 0.4825 15775TIP3 OH2 3898 8.940 2.322 9.644 0.0303 0.0233 0.4114 15775TIP3 H1 3899 8.966 2.371 9.566 -0.3667 -0.6461 -0.1531 15775TIP3 H2 3900 8.990 2.362 9.715 0.2450 0.7768 -0.1494 15776TIP3 OH2 3901 4.785 3.931 10.337 -0.9991 -0.2072 -0.0437 15776TIP3 H1 3902 4.743 3.855 10.297 2.1824 -2.1742 0.0215 15776TIP3 H2 3903 4.777 3.916 10.432 -1.8692 0.5269 0.0252 15777TIP3 OH2 3904 4.399 7.977 12.161 0.8628 0.3020 -0.3765 15777TIP3 H1 3905 4.305 7.956 12.160 1.0215 -0.5237 -2.5268 15777TIP3 H2 3906 4.442 7.895 12.183 1.1149 0.6496 0.4726 15778TIP3 OH2 3907 8.366 2.532 3.812 -0.1178 -0.4957 0.2704 15778TIP3 H1 3908 8.417 2.565 3.886 0.8629 0.3100 -0.7228 15778TIP3 H2 3909 8.358 2.607 3.754 0.7240 -1.5595 -1.2905 15779TIP3 OH2 3910 8.796 10.991 11.816 0.2179 0.6152 -0.1334 15779TIP3 H1 3911 8.717 10.941 11.795 0.8040 0.5352 -2.4754 15779TIP3 H2 3912 8.765 11.066 11.866 -1.3086 0.3789 -0.6771 15780TIP3 OH2 3913 6.533 2.348 4.117 -0.4386 -0.5030 0.1121 15780TIP3 H1 3914 6.478 2.313 4.187 0.3401 -1.7337 0.1371 15780TIP3 H2 3915 6.480 2.339 4.038 -0.9119 -0.0898 0.3705 15781TIP3 OH2 3916 2.828 1.786 9.564 -1.2053 0.5903 -0.4354 15781TIP3 H1 3917 2.804 1.877 9.582 -0.4282 0.5386 0.9854 15781TIP3 H2 3918 2.838 1.782 9.469 -2.5925 1.6366 -0.6582 15782TIP3 OH2 3919 8.212 6.287 1.804 -0.0650 0.6368 0.1841 15782TIP3 H1 3920 8.245 6.342 1.875 0.6847 1.1620 -0.5491 15782TIP3 H2 3921 8.290 6.249 1.764 -0.5294 -0.3792 0.1999 15783TIP3 OH2 3922 4.087 0.425 0.891 0.1014 0.2414 -0.6399 15783TIP3 H1 3923 4.152 0.444 0.958 0.7134 -1.6022 -0.6570 15783TIP3 H2 3924 4.003 0.443 0.933 0.4967 -0.4429 0.4849 15784TIP3 OH2 3925 6.488 9.369 12.509 0.2067 -0.1460 0.0685 15784TIP3 H1 3926 6.506 9.327 12.593 -0.0224 0.1081 0.2462 15784TIP3 H2 3927 6.539 9.319 12.445 2.0138 0.9017 0.6247 15785TIP3 OH2 3928 7.496 11.021 11.670 0.3423 -0.4399 0.1375 15785TIP3 H1 3929 7.493 11.097 11.727 -1.3187 -1.1030 1.0059 15785TIP3 H2 3930 7.577 10.976 11.694 1.3232 0.9996 -0.3658 15786TIP3 OH2 3931 10.888 4.943 13.233 -0.0881 0.6051 -0.4755 15786TIP3 H1 3932 10.955 4.949 13.166 1.5590 0.6768 1.0889 15786TIP3 H2 3933 10.842 5.027 13.230 2.5395 2.2138 0.9899 15787TIP3 OH2 3934 6.405 8.014 8.432 -0.1814 -0.2405 0.0238 15787TIP3 H1 3935 6.349 7.949 8.388 0.5479 -1.3937 0.7367 15787TIP3 H2 3936 6.358 8.097 8.423 -2.3976 -1.2786 1.2477 15788TIP3 OH2 3937 5.479 6.309 9.558 0.4935 0.1234 -0.1208 15788TIP3 H1 3938 5.562 6.299 9.605 -0.5477 -0.4514 1.6673 15788TIP3 H2 3939 5.463 6.223 9.520 0.2693 -0.0156 0.2909 15789TIP3 OH2 3940 0.190 10.184 3.121 -0.5541 0.3591 -0.4052 15789TIP3 H1 3941 0.156 10.096 3.102 2.4297 -0.9004 -0.4535 15789TIP3 H2 3942 0.191 10.189 3.217 -0.2797 0.1493 -0.3968 15790TIP3 OH2 3943 8.068 9.242 9.312 -0.6965 0.1121 0.4032 15790TIP3 H1 3944 8.067 9.327 9.268 -0.1690 0.6377 1.3784 15790TIP3 H2 3945 8.117 9.185 9.253 -0.1864 0.7432 0.2063 15791TIP3 OH2 3946 1.352 0.258 10.860 -0.1143 0.0106 -0.3139 15791TIP3 H1 3947 1.435 0.223 10.827 0.0618 0.3084 -0.1975 15791TIP3 H2 3948 1.309 0.295 10.783 -0.5712 -0.9771 -0.5431 15792TIP3 OH2 3949 7.158 8.020 11.346 0.7192 0.1476 0.0180 15792TIP3 H1 3950 7.095 8.077 11.390 -0.2689 -0.5950 -0.4070 15792TIP3 H2 3951 7.151 7.937 11.392 0.1690 -0.4315 -1.0785 15793TIP3 OH2 3952 10.438 1.353 4.619 0.5711 -0.2641 0.5540 15793TIP3 H1 3953 10.349 1.388 4.613 0.3914 -0.8869 -0.7312 15793TIP3 H2 3954 10.450 1.337 4.713 -0.8809 -0.6501 0.7163 15794TIP3 OH2 3955 6.381 5.071 0.408 -0.5501 0.3386 -0.2726 15794TIP3 H1 3956 6.467 5.053 0.371 0.1405 1.6092 0.6560 15794TIP3 H2 3957 6.351 4.986 0.440 2.3248 0.4602 3.3928 15795TIP3 OH2 3958 6.592 2.599 1.855 -0.3086 0.2364 0.5197 15795TIP3 H1 3959 6.578 2.505 1.867 1.7504 -0.0844 0.7137 15795TIP3 H2 3960 6.587 2.612 1.760 -0.3200 -0.1246 0.4683 15796TIP3 OH2 3961 2.927 3.155 9.939 0.0111 -0.4432 0.1019 15796TIP3 H1 3962 2.913 3.061 9.951 -0.7245 -0.3741 -0.1658 15796TIP3 H2 3963 2.866 3.196 9.999 0.0602 -0.1320 -0.0582 15797TIP3 OH2 3964 3.970 8.728 3.346 0.3405 0.0341 -0.4654 15797TIP3 H1 3965 3.966 8.728 3.251 -2.5677 -0.9932 -0.4142 15797TIP3 H2 3966 3.895 8.780 3.374 -0.0336 -1.3463 1.2633 15798TIP3 OH2 3967 0.953 6.399 10.614 0.4417 -0.4606 -0.0269 15798TIP3 H1 3968 1.016 6.330 10.637 1.2892 0.1557 -0.4231 15798TIP3 H2 3969 0.967 6.467 10.679 -0.7589 -0.8608 0.6782 15799TIP3 OH2 3970 6.905 0.420 9.382 0.2075 -0.0421 0.1058 15799TIP3 H1 3971 6.864 0.337 9.404 0.7502 -0.2902 0.2146 15799TIP3 H2 3972 6.999 0.401 9.385 0.4265 -0.5919 -4.1345 15800TIP3 OH2 3973 8.693 3.145 4.520 -0.3156 -0.2713 0.1152 15800TIP3 H1 3974 8.738 3.106 4.445 0.4417 -1.0516 0.9431 15800TIP3 H2 3975 8.601 3.146 4.495 -0.0423 -0.2947 -0.9167 15801TIP3 OH2 3976 1.859 8.302 0.719 0.7190 0.0865 0.4254 15801TIP3 H1 3977 1.944 8.338 0.743 1.8942 0.5622 -3.7877 15801TIP3 H2 3978 1.807 8.378 0.691 -0.0490 -0.5248 0.1413 15802TIP3 OH2 3979 2.858 2.755 9.326 -0.1957 -0.6924 -0.5719 15802TIP3 H1 3980 2.894 2.841 9.348 0.5418 -1.2742 0.5803 15802TIP3 H2 3981 2.897 2.734 9.242 0.5224 -0.3956 -0.3190 15803TIP3 OH2 3982 4.793 0.688 11.535 0.0877 -0.3103 0.0043 15803TIP3 H1 3983 4.749 0.687 11.450 -0.4658 -0.0446 0.2833 15803TIP3 H2 3984 4.740 0.629 11.590 -0.4964 0.7494 0.6154 15804TIP3 OH2 3985 3.357 0.553 10.931 0.2329 -0.4618 0.0256 15804TIP3 H1 3986 3.335 0.641 10.960 1.7337 -0.9257 2.9232 15804TIP3 H2 3987 3.427 0.564 10.867 -0.8160 0.4709 -0.9997 15805TIP3 OH2 3988 10.416 0.217 9.943 -0.1586 0.2401 0.3743 15805TIP3 H1 3989 10.397 0.201 10.035 -1.1986 1.1384 0.3427 15805TIP3 H2 3990 10.408 0.312 9.934 2.3523 0.4686 -0.1380 15806TIP3 OH2 3991 2.428 10.769 3.338 0.5322 -0.5628 0.3156 15806TIP3 H1 3992 2.474 10.714 3.275 -0.6817 -0.5810 -0.6105 15806TIP3 H2 3993 2.349 10.720 3.359 -0.0118 0.3031 0.3546 15807TIP3 OH2 3994 2.317 2.792 1.540 -0.6835 0.2259 -0.1076 15807TIP3 H1 3995 2.308 2.772 1.633 -1.8664 3.3059 0.5510 15807TIP3 H2 3996 2.294 2.884 1.532 1.3222 0.6316 -3.1907 15808TIP3 OH2 3997 5.106 8.725 1.513 0.5305 0.4376 0.5177 15808TIP3 H1 3998 5.157 8.797 1.475 -0.0773 0.1177 -0.9529 15808TIP3 H2 3999 5.168 8.653 1.523 0.2355 -0.2568 -2.1214 15809TIP3 OH2 4000 2.675 2.164 9.650 -0.1865 -0.2381 0.2974 15809TIP3 H1 4001 2.668 2.255 9.624 0.4047 -0.3518 -0.2622 15809TIP3 H2 4002 2.725 2.166 9.732 0.8307 -0.1520 -0.3185 15810TIP3 OH2 4003 8.877 7.449 3.773 0.6132 -0.0705 -0.5230 15810TIP3 H1 4004 8.805 7.490 3.726 -0.5568 0.1381 1.3405 15810TIP3 H2 4005 8.852 7.357 3.778 1.2861 -0.3057 -1.2410 15811TIP3 OH2 4006 5.306 9.186 2.619 0.0621 -0.2574 0.4041 15811TIP3 H1 4007 5.351 9.111 2.580 -0.8515 0.3702 -2.0433 15811TIP3 H2 4008 5.286 9.243 2.545 -2.9804 0.4131 1.5945 15812TIP3 OH2 4009 2.817 0.444 8.791 -0.0450 0.1284 -0.0613 15812TIP3 H1 4010 2.781 0.498 8.721 0.5935 0.0867 -0.4223 15812TIP3 H2 4011 2.899 0.410 8.756 -0.6434 -1.4385 -0.0012 15813TIP3 OH2 4012 2.099 2.111 13.380 0.4155 -0.6105 0.0320 15813TIP3 H1 4013 2.070 2.033 13.331 2.2035 -0.7485 -0.8892 15813TIP3 H2 4014 2.024 2.133 13.435 -1.1857 -1.2989 -1.7437 15814TIP3 OH2 4015 8.333 9.648 12.236 0.4607 0.7627 -0.1084 15814TIP3 H1 4016 8.240 9.641 12.215 0.2505 -1.1285 1.1757 15814TIP3 H2 4017 8.338 9.718 12.301 -0.0063 1.0458 -0.3675 15815TIP3 OH2 4018 4.428 11.224 3.725 0.2628 -0.0744 -0.4637 15815TIP3 H1 4019 4.489 11.150 3.730 -0.7092 -0.8957 -0.3323 15815TIP3 H2 4020 4.429 11.262 3.812 -1.5778 -1.9240 0.4686 15816TIP3 OH2 4021 0.912 10.228 10.267 0.1199 0.1215 0.5081 15816TIP3 H1 4022 0.907 10.247 10.361 0.4247 0.4078 0.4680 15816TIP3 H2 4023 0.917 10.132 10.262 -1.2533 0.0081 0.7183 15817TIP3 OH2 4024 4.175 10.993 13.445 0.3049 0.2720 0.5405 15817TIP3 H1 4025 4.225 11.044 13.381 0.9911 0.7569 1.4316 15817TIP3 H2 4026 4.196 10.902 13.425 -0.1177 0.3754 -0.4183 15818TIP3 OH2 4027 7.020 5.865 0.918 0.6699 -0.4253 -0.2629 15818TIP3 H1 4028 7.107 5.836 0.890 -0.0738 -1.8070 -1.2615 15818TIP3 H2 4029 6.959 5.808 0.870 -0.8185 1.1658 -0.3472 15819TIP3 OH2 4030 5.827 9.367 9.747 0.8251 0.4832 -0.4750 15819TIP3 H1 4031 5.736 9.386 9.767 0.5807 -1.2086 0.1443 15819TIP3 H2 4032 5.833 9.272 9.748 2.8403 0.5556 0.6990 15820TIP3 OH2 4033 0.902 8.137 3.201 -0.2071 -0.3257 0.6123 15820TIP3 H1 4034 0.878 8.057 3.248 -3.1520 -0.0434 -0.2447 15820TIP3 H2 4035 0.853 8.133 3.119 -0.3882 2.3156 0.5174 15821TIP3 OH2 4036 2.000 2.207 12.065 0.0335 -0.7965 -0.5310 15821TIP3 H1 4037 1.932 2.269 12.040 0.7085 -0.9410 -3.0079 15821TIP3 H2 4038 1.980 2.128 12.014 1.9574 -0.8577 -1.2850 15822TIP3 OH2 4039 7.599 2.121 11.379 -0.1800 -0.8728 -0.0290 15822TIP3 H1 4040 7.518 2.132 11.430 -0.3980 2.1848 -0.8350 15822TIP3 H2 4041 7.581 2.047 11.321 -3.0928 0.6052 -1.2375 15823TIP3 OH2 4042 1.542 0.465 11.299 -0.1322 -0.5440 -0.3592 15823TIP3 H1 4043 1.562 0.378 11.334 -0.5300 -0.5108 -0.0361 15823TIP3 H2 4044 1.463 0.492 11.346 -0.5461 -0.3978 -1.1091 15824TIP3 OH2 4045 2.456 6.449 10.712 0.1395 0.3631 0.7063 15824TIP3 H1 4046 2.469 6.394 10.634 0.6099 0.0467 1.0007 15824TIP3 H2 4047 2.508 6.528 10.694 1.6217 -0.4074 1.3849 15825TIP3 OH2 4048 6.944 7.541 3.718 -0.1337 0.0331 -0.1215 15825TIP3 H1 4049 6.982 7.547 3.805 -1.0721 -0.7171 0.3618 15825TIP3 H2 4050 6.910 7.628 3.700 -0.1738 0.1238 0.3838 15826TIP3 OH2 4051 5.686 8.097 11.867 0.5387 -0.0481 -0.9964 15826TIP3 H1 4052 5.606 8.055 11.834 -0.5097 1.8603 -1.0395 15826TIP3 H2 4053 5.669 8.112 11.960 0.5340 0.9301 -1.1351 15827TIP3 OH2 4054 5.498 4.995 11.150 -0.1438 0.3746 -0.1528 15827TIP3 H1 4055 5.497 4.930 11.220 0.2680 -2.0713 -2.2809 15827TIP3 H2 4056 5.586 5.032 11.154 0.9255 -1.8899 -1.1395 15828TIP3 OH2 4057 4.305 10.850 11.979 0.3288 0.5502 0.2601 15828TIP3 H1 4058 4.342 10.839 12.067 1.1309 -0.6702 -0.1983 15828TIP3 H2 4059 4.381 10.840 11.921 -0.5857 -1.2465 -0.6855 15829TIP3 OH2 4060 2.669 8.212 11.915 -0.1221 -0.0142 -0.4656 15829TIP3 H1 4061 2.592 8.186 11.864 0.4520 -1.2781 -0.7373 15829TIP3 H2 4062 2.735 8.146 11.893 0.8173 0.6490 0.2957 15830TIP3 OH2 4063 6.526 11.512 11.748 0.8095 0.4817 -0.1074 15830TIP3 H1 4064 6.514 11.455 11.672 -0.2287 0.1860 0.2774 15830TIP3 H2 4065 6.615 11.547 11.737 1.1483 -0.5456 -0.7867 15831TIP3 OH2 4066 8.453 9.794 11.895 -0.7012 -0.4146 0.7606 15831TIP3 H1 4067 8.376 9.743 11.872 -0.3575 0.1624 -2.0912 15831TIP3 H2 4068 8.527 9.740 11.865 -0.1383 0.1255 1.1462 15832TIP3 OH2 4069 3.135 5.565 11.729 -0.7250 -0.2572 -0.2924 15832TIP3 H1 4070 3.049 5.547 11.766 -0.1485 1.0790 1.9307 15832TIP3 H2 4071 3.188 5.489 11.753 -0.5013 0.3535 1.2334 15833TIP3 OH2 4072 11.237 10.082 11.784 0.3514 0.3706 0.1835 15833TIP3 H1 4073 11.298 10.054 11.853 -0.3968 -0.7860 0.4108 15833TIP3 H2 4074 11.218 10.001 11.736 0.3903 1.0593 -1.0157 15834TIP3 OH2 4075 5.630 7.901 10.009 -0.0568 -0.4565 -0.5562 15834TIP3 H1 4076 5.596 7.926 10.095 -1.5507 1.9920 -1.7344 15834TIP3 H2 4077 5.700 7.839 10.028 1.7655 2.2239 2.6689 15835TIP3 OH2 4078 4.944 0.305 10.323 -0.3553 -0.0813 0.3437 15835TIP3 H1 4079 5.024 0.355 10.339 -0.9327 0.6085 1.1859 15835TIP3 H2 4080 4.885 0.367 10.281 0.3780 -1.2798 -2.7762 15836TIP3 OH2 4081 7.102 1.239 8.870 -0.2116 -0.6072 -0.4963 15836TIP3 H1 4082 7.112 1.297 8.794 0.0853 0.2428 0.1809 15836TIP3 H2 4083 7.061 1.294 8.937 -0.2419 -1.2799 0.0457 15837TIP3 OH2 4084 10.008 10.906 11.881 -0.4096 -0.0190 -0.0199 15837TIP3 H1 4085 9.934 10.932 11.936 -1.3327 -0.7745 -0.8609 15837TIP3 H2 4086 10.030 10.818 11.911 -1.9083 -1.0683 -1.7764 15838TIP3 OH2 4087 4.754 5.583 11.735 -0.3768 -0.2446 0.7055 15838TIP3 H1 4088 4.719 5.498 11.708 0.2063 -0.8560 1.8259 15838TIP3 H2 4089 4.684 5.645 11.715 -0.2679 -0.7427 -1.4840 15839TIP3 OH2 4090 10.349 5.208 8.967 0.4113 -0.5563 0.4063 15839TIP3 H1 4091 10.324 5.272 9.034 -0.5555 -1.0576 0.5521 15839TIP3 H2 4092 10.339 5.123 9.010 1.8189 -0.8160 0.2573 15840TIP3 OH2 4093 4.145 11.109 1.899 0.1613 -0.0876 0.4256 15840TIP3 H1 4094 4.116 11.024 1.931 2.0937 -1.1423 -0.4352 15840TIP3 H2 4095 4.192 11.089 1.818 -0.7431 1.9990 -0.6800 15841TIP3 OH2 4096 11.016 3.661 10.404 -0.4848 -0.0236 -0.4200 15841TIP3 H1 4097 11.053 3.699 10.483 -1.9513 -0.5786 0.5728 15841TIP3 H2 4098 11.091 3.649 10.346 0.8167 -0.6455 1.3044 15842TIP3 OH2 4099 3.487 0.329 12.881 0.1872 -0.1103 0.0759 15842TIP3 H1 4100 3.518 0.295 12.798 -2.6825 -1.4423 -0.5736 15842TIP3 H2 4101 3.399 0.364 12.862 0.0915 1.0197 2.2305 15843TIP3 OH2 4102 6.347 11.566 13.312 0.2463 -0.4454 -0.3090 15843TIP3 H1 4103 6.429 11.605 13.281 -0.2980 0.0182 -1.2476 15843TIP3 H2 4104 6.280 11.603 13.254 -0.7025 -0.3890 0.7732 15844TIP3 OH2 4105 1.878 9.057 9.666 0.1465 0.3040 1.0854 15844TIP3 H1 4106 1.969 9.069 9.639 -0.0550 0.4934 0.4831 15844TIP3 H2 4107 1.828 9.114 9.608 -0.2679 0.9482 2.0570 15845TIP3 OH2 4108 7.179 8.336 3.323 -0.1620 -0.3864 -0.2905 15845TIP3 H1 4109 7.246 8.350 3.256 -0.2336 0.5296 -0.1727 15845TIP3 H2 4110 7.102 8.383 3.291 0.5103 2.1677 1.5279 15846TIP3 OH2 4111 6.752 1.822 10.193 -0.2804 0.0537 -0.0162 15846TIP3 H1 4112 6.707 1.806 10.110 0.6554 2.1617 -1.0021 15846TIP3 H2 4113 6.839 1.853 10.168 -0.4396 2.0822 1.6760 15847TIP3 OH2 4114 5.094 1.157 9.559 0.4922 0.7055 0.2979 15847TIP3 H1 4115 5.070 1.067 9.534 -2.7865 1.0910 1.5214 15847TIP3 H2 4116 5.130 1.148 9.647 2.6384 0.4006 -0.5525 15848TIP3 OH2 4117 10.177 8.026 10.265 -0.4235 0.0870 0.4284 15848TIP3 H1 4118 10.103 8.011 10.206 0.2700 -0.6393 -0.2855 15848TIP3 H2 4119 10.255 8.020 10.209 0.1881 0.7007 1.1836 15849TIP3 OH2 4120 6.841 2.044 12.533 0.0034 0.0017 -0.0805 15849TIP3 H1 4121 6.837 1.948 12.533 -0.0551 -0.0504 2.3128 15849TIP3 H2 4122 6.934 2.064 12.544 -0.1948 0.1250 1.7043 15850TIP3 OH2 4123 10.149 1.603 13.195 0.4545 0.1238 0.3168 15850TIP3 H1 4124 10.132 1.680 13.248 -0.0764 -0.4242 0.9560 15850TIP3 H2 4125 10.212 1.632 13.129 0.0722 1.1576 0.4004 15851TIP3 OH2 4126 3.325 2.631 2.520 -0.2962 -0.1520 1.1512 15851TIP3 H1 4127 3.325 2.557 2.581 -0.3296 -1.4811 -0.3835 15851TIP3 H2 4128 3.407 2.677 2.538 -0.2871 -0.5339 2.1586 15852TIP3 OH2 4129 10.165 9.684 0.186 0.1373 0.1008 -0.1166 15852TIP3 H1 4130 10.184 9.646 0.100 2.1088 -0.0179 0.3157 15852TIP3 H2 4131 10.124 9.769 0.167 -1.1422 -0.7026 -1.1223 15853TIP3 OH2 4132 0.451 7.415 0.184 0.9358 -0.2038 0.0079 15853TIP3 H1 4133 0.431 7.336 0.234 2.5718 -1.3018 -0.9828 15853TIP3 H2 4134 0.473 7.481 0.250 -0.8709 -0.4034 0.8632 15854TIP3 OH2 4135 4.823 1.554 1.180 0.1309 0.2966 -0.1529 15854TIP3 H1 4136 4.728 1.562 1.182 0.2118 2.0445 -1.2368 15854TIP3 H2 4137 4.844 1.542 1.088 0.9502 -0.2663 0.1034 15855TIP3 OH2 4138 7.262 4.777 0.111 -0.3259 0.6831 0.1350 15855TIP3 H1 4139 7.262 4.810 0.201 1.7235 0.7483 0.1597 15855TIP3 H2 4140 7.330 4.709 0.111 -0.4356 0.5458 -1.3199 15856TIP3 OH2 4141 4.120 1.762 11.802 -0.6593 0.0677 0.1035 15856TIP3 H1 4142 4.078 1.832 11.852 -0.9366 0.5353 -0.7594 15856TIP3 H2 4143 4.195 1.736 11.855 0.4737 2.2253 -0.3162 15857TIP3 OH2 4144 7.849 2.497 9.205 0.9086 0.9406 0.1442 15857TIP3 H1 4145 7.790 2.428 9.175 -0.3075 0.8005 2.5680 15857TIP3 H2 4146 7.920 2.451 9.250 1.9795 1.1768 -1.2660 15858TIP3 OH2 4147 1.012 5.155 9.544 0.0372 -0.1065 0.4832 15858TIP3 H1 4148 1.047 5.230 9.593 2.3480 -1.4294 1.0135 15858TIP3 H2 4149 1.003 5.187 9.455 1.7942 0.6347 0.5249 15859TIP3 OH2 4150 7.483 0.880 3.781 0.3796 -0.3735 0.0240 15859TIP3 H1 4151 7.417 0.949 3.786 -0.0008 -0.6701 -0.6821 15859TIP3 H2 4152 7.434 0.799 3.798 0.6183 -0.5712 -0.2191 15860TIP3 OH2 4153 5.248 10.958 11.881 0.1992 -0.2097 0.3372 15860TIP3 H1 4154 5.320 10.946 11.819 -0.7981 0.2256 -0.9669 15860TIP3 H2 4155 5.287 11.003 11.956 0.8518 2.2229 -1.3392 15861TIP3 OH2 4156 5.414 8.611 10.261 0.6639 0.7404 -0.0457 15861TIP3 H1 4157 5.394 8.523 10.294 1.2593 0.3473 -0.7054 15861TIP3 H2 4158 5.499 8.602 10.219 1.5144 2.0069 1.2943 15862TIP3 OH2 4159 5.491 10.609 8.914 0.4948 0.0951 -0.3730 15862TIP3 H1 4160 5.403 10.614 8.952 0.7497 -0.1035 0.2481 15862TIP3 H2 4161 5.501 10.517 8.890 0.9390 -0.1095 0.5504 15863TIP3 OH2 4162 3.121 4.012 10.357 0.3160 -0.1986 -0.3698 15863TIP3 H1 4163 3.111 3.982 10.448 0.4732 1.4807 0.2346 15863TIP3 H2 4164 3.208 3.981 10.331 1.0860 0.9331 0.7388 15864TIP3 OH2 4165 6.523 11.330 9.861 0.1818 0.0095 -0.1716 15864TIP3 H1 4166 6.459 11.260 9.873 0.3137 -0.2475 -0.9089 15864TIP3 H2 4167 6.481 11.407 9.900 -0.5396 -0.1785 -0.5527 15865TIP3 OH2 4168 11.135 1.104 8.476 0.2813 0.1011 0.1215 15865TIP3 H1 4169 11.207 1.064 8.427 -0.0364 0.7821 -0.9330 15865TIP3 H2 4170 11.176 1.135 8.557 0.6392 -1.8493 0.7316 15866TIP3 OH2 4171 9.836 10.344 1.599 -0.4079 -0.5932 -0.1990 15866TIP3 H1 4172 9.772 10.318 1.666 1.3669 -2.6398 0.8124 15866TIP3 H2 4173 9.903 10.275 1.601 2.1139 1.6583 -0.8502 15867TIP3 OH2 4174 9.640 10.645 9.592 -0.7523 -0.1444 -0.1758 15867TIP3 H1 4175 9.697 10.668 9.665 -2.4456 2.1670 0.5332 15867TIP3 H2 4176 9.671 10.558 9.564 1.9515 0.2519 1.2182 15868TIP3 OH2 4177 5.366 6.577 9.932 0.3372 0.8694 -0.3235 15868TIP3 H1 4178 5.346 6.484 9.921 0.6515 0.7474 0.1070 15868TIP3 H2 4179 5.321 6.620 9.859 2.6553 0.0587 -2.3956 15869TIP3 OH2 4180 6.067 1.555 12.006 0.3181 -0.4359 0.1210 15869TIP3 H1 4181 6.123 1.526 12.079 0.4430 1.8865 1.0218 15869TIP3 H2 4182 6.064 1.650 12.014 -2.6302 -0.3508 -0.7692 15870TIP3 OH2 4183 11.171 4.205 11.828 0.2220 0.1673 -0.0633 15870TIP3 H1 4184 11.258 4.209 11.867 -0.0015 -0.5908 0.5632 15870TIP3 H2 4185 11.186 4.176 11.738 0.5530 -1.2879 0.4257 15871TIP3 OH2 4186 0.655 8.911 12.284 -0.1114 -0.3745 0.2288 15871TIP3 H1 4187 0.749 8.890 12.277 0.4580 1.7283 0.8372 15871TIP3 H2 4188 0.652 8.983 12.347 -1.8766 1.2220 -1.5686 15872TIP3 OH2 4189 0.506 5.916 2.055 0.3842 -0.0395 -0.2881 15872TIP3 H1 4190 0.457 5.959 1.985 -0.9672 0.8131 1.1137 15872TIP3 H2 4191 0.590 5.892 2.015 -0.2358 0.6633 -2.0980 15873TIP3 OH2 4192 7.365 0.794 3.087 -0.2457 0.4928 -0.2989 15873TIP3 H1 4193 7.278 0.798 3.047 0.6143 -0.3860 -2.4169 15873TIP3 H2 4194 7.349 0.768 3.178 -2.1815 0.1213 -0.7073 15874TIP3 OH2 4195 5.597 7.653 9.116 -0.0508 -0.4526 0.5090 15874TIP3 H1 4196 5.523 7.595 9.132 0.4672 -1.1544 0.3987 15874TIP3 H2 4197 5.645 7.655 9.198 0.1482 -0.4968 0.3948 15875TIP3 OH2 4198 3.014 4.891 12.083 -0.4078 0.3709 -0.4969 15875TIP3 H1 4199 3.021 4.805 12.043 -0.0948 0.4847 -0.6900 15875TIP3 H2 4200 3.086 4.895 12.146 0.3708 0.9637 -1.3942 15876TIP3 OH2 4201 4.274 1.737 10.357 -0.2307 0.3343 0.5946 15876TIP3 H1 4202 4.331 1.733 10.280 -1.5545 -1.0750 -0.3866 15876TIP3 H2 4203 4.284 1.826 10.390 -0.3615 1.3203 -1.8291 15877TIP3 OH2 4204 7.301 3.544 1.711 0.1635 -0.0222 -0.4603 15877TIP3 H1 4205 7.312 3.556 1.617 0.0843 -0.4280 -0.5223 15877TIP3 H2 4206 7.336 3.456 1.729 0.2717 0.0916 -0.0957 15878TIP3 OH2 4207 9.781 10.432 9.052 -0.2926 0.5909 -0.4836 15878TIP3 H1 4208 9.851 10.442 9.116 -0.2074 -0.4613 -0.3868 15878TIP3 H2 4209 9.826 10.416 8.969 -0.4098 1.4055 -0.7148 15879TIP3 OH2 4210 5.775 8.001 9.294 -0.3452 -0.0558 0.2062 15879TIP3 H1 4211 5.846 8.064 9.284 0.7495 -1.3062 -0.2286 15879TIP3 H2 4212 5.814 7.917 9.269 -1.7530 -0.9085 0.7521 15880TIP3 OH2 4213 9.172 3.043 12.681 -0.2925 0.1961 0.2887 15880TIP3 H1 4214 9.187 2.990 12.759 2.0818 0.8577 0.3743 15880TIP3 H2 4215 9.188 2.984 12.607 2.9554 0.8004 0.3823 15881TIP3 OH2 4216 2.086 3.069 9.693 0.0203 0.0898 -0.1617 15881TIP3 H1 4217 2.096 3.162 9.712 -1.2516 0.1782 0.2050 15881TIP3 H2 4218 2.019 3.066 9.625 -1.8101 -0.6356 1.5594 15882TIP3 OH2 4219 6.167 2.019 8.706 0.3880 -0.1677 0.0825 15882TIP3 H1 4220 6.201 1.942 8.752 -0.1299 -1.1071 -1.0505 15882TIP3 H2 4221 6.246 2.066 8.679 0.7025 0.2821 1.6791 15883TIP3 OH2 4222 5.906 1.437 10.411 0.3230 0.0152 -0.2616 15883TIP3 H1 4223 5.824 1.391 10.430 0.5134 -0.3693 -0.3553 15883TIP3 H2 4224 5.910 1.441 10.316 1.2290 -1.4919 -0.3204 15884TIP3 OH2 4225 4.516 11.294 13.430 -0.2779 -0.1495 0.5190 15884TIP3 H1 4226 4.551 11.228 13.489 1.1751 0.1521 0.0249 15884TIP3 H2 4227 4.571 11.288 13.352 -0.7997 0.9273 0.0531 15885TIP3 OH2 4228 6.159 10.633 9.715 -0.0136 -0.0514 0.0567 15885TIP3 H1 4229 6.252 10.622 9.734 -0.0213 -0.9978 -0.3802 15885TIP3 H2 4230 6.116 10.621 9.800 0.1069 -1.9957 -0.1222 15886TIP3 OH2 4231 5.436 7.466 0.551 1.0830 -0.8129 -0.1184 15886TIP3 H1 4232 5.500 7.501 0.489 0.5516 1.2348 0.4338 15886TIP3 H2 4233 5.358 7.451 0.498 0.2356 2.0572 0.1542 15887TIP3 OH2 4234 3.715 3.579 0.570 0.2493 -0.2421 -0.2963 15887TIP3 H1 4235 3.792 3.553 0.621 0.4043 0.2918 -0.2543 15887TIP3 H2 4236 3.698 3.669 0.597 0.2706 0.0115 -1.1114 15888TIP3 OH2 4237 7.965 3.130 8.919 -0.1717 -0.2210 0.0389 15888TIP3 H1 4238 8.036 3.180 8.961 -1.8938 1.5423 1.0742 15888TIP3 H2 4239 8.007 3.085 8.846 2.4244 -1.0407 1.8726 15889TIP3 OH2 4240 0.934 2.158 9.773 -0.5183 0.3871 -0.7315 15889TIP3 H1 4241 0.868 2.091 9.795 0.6503 -0.6585 -0.2596 15889TIP3 H2 4242 0.929 2.221 9.844 -0.5178 -0.0907 -0.2958 15890TIP3 OH2 4243 0.674 3.810 0.076 -0.7063 0.3983 -0.4991 15890TIP3 H1 4244 0.740 3.745 0.100 0.4437 1.5025 -0.5718 15890TIP3 H2 4245 0.624 3.769 0.005 0.6983 0.0031 -1.3029 15891TIP3 OH2 4246 9.470 0.450 10.793 -0.0757 -0.0949 0.3116 15891TIP3 H1 4247 9.486 0.520 10.856 1.0621 -1.3204 1.4445 15891TIP3 H2 4248 9.477 0.492 10.708 0.9742 1.0957 0.9530 15892TIP3 OH2 4249 10.959 4.324 13.366 0.0278 -0.7770 0.2837 15892TIP3 H1 4250 11.041 4.297 13.326 1.1733 -0.3055 2.1880 15892TIP3 H2 4251 10.898 4.333 13.292 1.4098 -1.9785 -1.0866 15893TIP3 OH2 4252 9.929 1.829 10.412 0.4686 0.0682 -0.0359 15893TIP3 H1 4253 9.893 1.756 10.361 -0.8434 1.3873 -1.0905 15893TIP3 H2 4254 9.862 1.849 10.477 0.7265 0.4619 0.1147 15894TIP3 OH2 4255 2.360 1.507 1.699 0.2190 1.2285 0.4707 15894TIP3 H1 4256 2.368 1.588 1.649 1.3907 0.7714 -0.1461 15894TIP3 H2 4257 2.378 1.532 1.789 2.5949 1.3907 0.0307 15895TIP3 OH2 4258 2.255 1.898 1.113 0.0295 -0.0089 0.3404 15895TIP3 H1 4259 2.237 1.803 1.114 -0.9603 0.1641 0.8194 15895TIP3 H2 4260 2.230 1.926 1.025 -0.7561 -0.0240 0.5439 15896TIP3 OH2 4261 5.725 10.698 12.339 0.1558 -0.5990 0.2229 15896TIP3 H1 4262 5.770 10.780 12.357 -0.0076 -0.2502 -0.8968 15896TIP3 H2 4263 5.633 10.715 12.360 -0.2404 0.1718 -1.9080 15897TIP3 OH2 4264 9.591 7.677 12.491 0.7339 0.3634 -0.5209 15897TIP3 H1 4265 9.599 7.592 12.448 -0.7282 -0.4599 0.7440 15897TIP3 H2 4266 9.615 7.740 12.423 -0.4793 -0.9254 -2.2415 15898TIP3 OH2 4267 11.196 8.780 12.254 -0.3457 -0.2081 0.5880 15898TIP3 H1 4268 11.214 8.691 12.283 0.4395 -0.0411 0.6218 15898TIP3 H2 4269 11.114 8.773 12.204 0.7487 -1.3120 -1.1740 15899TIP3 OH2 4270 2.732 2.140 1.541 0.1117 0.5728 0.3649 15899TIP3 H1 4271 2.785 2.066 1.573 0.6137 0.6258 -0.3264 15899TIP3 H2 4272 2.778 2.169 1.462 -1.3643 0.1295 -0.6910 15900TIP3 OH2 4273 2.335 3.280 12.214 -0.1899 0.3902 0.1524 15900TIP3 H1 4274 2.277 3.220 12.261 0.8821 -0.7530 0.0603 15900TIP3 H2 4275 2.421 3.269 12.257 0.6154 -0.0445 -1.5008 15901TIP3 OH2 4276 5.321 10.038 13.267 0.0219 0.3223 0.0107 15901TIP3 H1 4277 5.391 10.094 13.234 0.5724 -0.9825 -1.1462 15901TIP3 H2 4278 5.273 10.012 13.189 0.9542 -2.3080 0.2121 15902TIP3 OH2 4279 0.739 2.440 11.892 -0.1503 -0.0869 0.5208 15902TIP3 H1 4280 0.682 2.434 11.969 -1.8955 0.1797 -0.7049 15902TIP3 H2 4281 0.754 2.349 11.866 -0.0611 -0.1558 0.8085 15903TIP3 OH2 4282 10.390 9.769 8.919 0.1801 0.2762 -0.2567 15903TIP3 H1 4283 10.295 9.767 8.921 0.1895 -1.7376 -0.1585 15903TIP3 H2 4284 10.416 9.785 9.010 -0.0749 -1.3412 0.1256 15904TIP3 OH2 4285 3.934 7.364 13.130 0.1134 -0.2863 0.3533 15904TIP3 H1 4286 3.878 7.441 13.119 0.0013 -0.7046 -3.0540 15904TIP3 H2 4287 4.019 7.391 13.095 0.7019 -1.1152 1.0968 15905TIP3 OH2 4288 3.131 9.128 10.750 -0.5732 -0.7286 -0.6407 15905TIP3 H1 4289 3.042 9.164 10.751 0.0058 1.3638 4.3622 15905TIP3 H2 4290 3.183 9.193 10.702 -1.4236 -1.2573 -2.3464 15906TIP3 OH2 4291 3.353 9.366 13.018 -0.0011 -0.1233 0.3951 15906TIP3 H1 4292 3.291 9.350 13.090 0.8997 -0.7214 1.0666 15906TIP3 H2 4293 3.431 9.317 13.044 0.0114 -1.1620 -1.4809 15907TIP3 OH2 4294 4.289 6.436 9.505 -0.3213 0.1191 0.4328 15907TIP3 H1 4295 4.284 6.341 9.511 3.3239 -0.3523 -1.4815 15907TIP3 H2 4296 4.256 6.457 9.417 -1.1752 0.6716 0.8673 15908TIP3 OH2 4297 11.577 9.854 8.540 0.2959 -0.2316 -0.2258 15908TIP3 H1 4298 11.504 9.866 8.601 1.0951 0.3574 0.6442 15908TIP3 H2 4299 11.655 9.861 8.595 1.0015 -2.3026 -0.8897 15909TIP3 OH2 4300 10.706 1.251 0.141 -0.2715 0.0944 0.4218 15909TIP3 H1 4301 10.754 1.210 0.213 0.8357 1.3766 0.4492 15909TIP3 H2 4302 10.765 1.320 0.109 -1.7231 1.1191 -0.1456 15910TIP3 OH2 4303 2.195 6.387 4.754 -0.3323 0.0529 0.0093 15910TIP3 H1 4304 2.290 6.394 4.744 -0.2515 -0.2692 0.5204 15910TIP3 H2 4305 2.161 6.465 4.711 0.1733 0.2616 -0.0213 15911TIP3 OH2 4306 1.811 8.751 11.791 0.0912 0.3237 0.1281 15911TIP3 H1 4307 1.773 8.735 11.705 -0.8655 1.5086 0.3068 15911TIP3 H2 4308 1.870 8.825 11.778 1.1150 -0.4641 0.1916 15912TIP3 OH2 4309 0.587 4.308 0.553 -0.4467 0.5547 0.1259 15912TIP3 H1 4310 0.549 4.221 0.560 -1.2155 0.7978 -0.8638 15912TIP3 H2 4311 0.549 4.356 0.627 1.7065 -0.5174 2.0643 15913TIP3 OH2 4312 6.508 1.651 12.517 -0.8492 0.2391 0.2130 15913TIP3 H1 4313 6.534 1.740 12.540 2.1750 -0.5495 0.3340 15913TIP3 H2 4314 6.427 1.661 12.467 -0.8655 2.9881 0.6485 15914TIP3 OH2 4315 6.784 11.582 11.165 -0.3193 0.0595 -0.2434 15914TIP3 H1 4316 6.820 11.498 11.195 1.3616 -0.3726 -3.1254 15914TIP3 H2 4317 6.705 11.558 11.118 0.4684 -0.0424 -1.5679 15915TIP3 OH2 4318 5.700 1.310 11.060 -0.1936 -0.2666 -0.0393 15915TIP3 H1 4319 5.693 1.222 11.097 1.1333 -1.3642 -2.2465 15915TIP3 H2 4320 5.783 1.311 11.013 -1.1036 1.4811 -1.7790 15916TIP3 OH2 4321 2.377 5.886 11.920 0.2506 0.1354 0.1816 15916TIP3 H1 4322 2.342 5.956 11.865 1.4539 0.0409 -0.7350 15916TIP3 H2 4323 2.306 5.822 11.926 -0.8246 1.3622 0.9427 15917TIP3 OH2 4324 3.644 1.287 1.587 0.5442 0.6400 -0.3729 15917TIP3 H1 4325 3.575 1.351 1.569 0.1144 0.4265 0.4418 15917TIP3 H2 4326 3.712 1.338 1.632 0.1971 0.5290 0.2865 15918TIP3 OH2 4327 4.984 11.046 12.585 0.1934 -0.4165 0.0517 15918TIP3 H1 4328 5.036 11.122 12.611 1.7092 -1.2561 -0.3782 15918TIP3 H2 4329 4.898 11.081 12.563 0.8089 1.1406 0.0335 15919TIP3 OH2 4330 8.369 3.604 11.371 0.0457 -1.1393 0.3511 15919TIP3 H1 4331 8.400 3.576 11.457 -0.2463 0.2401 0.9203 15919TIP3 H2 4332 8.445 3.645 11.330 -0.6722 1.4110 1.3868 15920TIP3 OH2 4333 5.669 10.409 11.242 0.2561 0.5797 -0.1127 15920TIP3 H1 4334 5.695 10.461 11.165 0.9857 0.0434 -0.2399 15920TIP3 H2 4335 5.573 10.409 11.239 0.2166 2.1778 0.0801 15921TIP3 OH2 4336 8.329 5.374 12.101 0.4263 -0.4371 0.2112 15921TIP3 H1 4337 8.334 5.279 12.089 0.4794 -0.4019 -0.0642 15921TIP3 H2 4338 8.271 5.386 12.176 -0.3763 -0.6517 -0.3616 15922TIP3 OH2 4339 2.465 10.216 1.786 0.3692 -0.1727 0.5772 15922TIP3 H1 4340 2.447 10.154 1.716 0.2568 1.0053 -0.4781 15922TIP3 H2 4341 2.385 10.267 1.795 1.5193 2.0961 -1.0178 15923TIP3 OH2 4342 10.242 3.687 10.916 -0.2103 -0.0880 -0.1898 15923TIP3 H1 4343 10.259 3.600 10.880 1.9233 0.1013 0.2311 15923TIP3 H2 4344 10.213 3.670 11.005 -1.1119 -0.4014 -0.5353 15924TIP3 OH2 4345 1.855 3.667 1.246 -0.4045 -0.4749 -0.1778 15924TIP3 H1 4346 1.891 3.617 1.319 1.4321 2.2157 0.9085 15924TIP3 H2 4347 1.878 3.615 1.168 -1.4260 -2.8419 1.0072 15925TIP3 OH2 4348 3.731 1.749 3.545 0.2348 -0.8206 0.1031 15925TIP3 H1 4349 3.715 1.657 3.566 0.4579 -1.8807 -3.6429 15925TIP3 H2 4350 3.675 1.766 3.469 2.3159 1.2552 -1.0854 15926TIP3 OH2 4351 2.477 8.782 2.161 -0.5800 0.2191 0.5230 15926TIP3 H1 4352 2.423 8.837 2.104 0.2394 1.2769 0.7415 15926TIP3 H2 4353 2.563 8.825 2.162 -0.1331 -0.6604 1.2939 15927TIP3 OH2 4354 2.752 0.524 13.436 -0.1866 0.1965 -0.3090 15927TIP3 H1 4355 2.768 0.502 13.344 0.4619 0.4311 -0.2559 15927TIP3 H2 4356 2.657 0.532 13.442 -0.1844 0.9757 -1.1399 15928TIP3 OH2 4357 1.512 4.177 11.856 -0.2499 -0.0046 0.1404 15928TIP3 H1 4358 1.459 4.234 11.800 0.7603 0.9881 0.1516 15928TIP3 H2 4359 1.512 4.222 11.941 1.0448 0.3202 -0.0095 15929TIP3 OH2 4360 2.503 4.339 1.182 0.0849 0.1319 0.1032 15929TIP3 H1 4361 2.547 4.379 1.256 -0.0181 4.2333 -1.7911 15929TIP3 H2 4362 2.573 4.311 1.124 0.1741 0.3272 0.1179 15930TIP3 OH2 4363 8.710 7.577 9.858 -0.4833 -0.0549 0.1156 15930TIP3 H1 4364 8.626 7.617 9.879 -0.9267 -0.4070 -0.9181 15930TIP3 H2 4365 8.692 7.483 9.854 0.3468 -0.3140 1.5930 15931TIP3 OH2 4366 1.745 4.098 11.321 0.2098 -0.3912 0.1967 15931TIP3 H1 4367 1.815 4.132 11.377 0.1594 -1.6792 1.0682 15931TIP3 H2 4368 1.736 4.007 11.347 -1.5597 -0.3401 -0.1434 15932TIP3 OH2 4369 9.953 0.976 0.950 -0.3802 0.5492 -0.2512 15932TIP3 H1 4370 9.960 0.894 0.901 -4.9170 -0.2364 -0.0083 15932TIP3 H2 4371 9.938 1.042 0.882 2.0611 1.1239 -0.3467 15933TIP3 OH2 4372 11.227 9.928 8.999 0.6584 -0.0194 0.2326 15933TIP3 H1 4373 11.173 9.946 8.923 2.1584 0.1927 -0.8369 15933TIP3 H2 4374 11.238 10.013 9.042 -1.2016 -0.3408 1.4372 15934TIP3 OH2 4375 2.878 9.834 9.346 0.2956 -0.1391 0.0208 15934TIP3 H1 4376 2.854 9.871 9.261 -0.3815 0.3297 0.4060 15934TIP3 H2 4377 2.890 9.741 9.329 0.1054 -0.0598 -0.5755 15935TIP3 OH2 4378 4.207 11.025 2.971 -0.1551 -0.0410 -0.3977 15935TIP3 H1 4379 4.252 11.071 2.900 -0.8550 -0.5253 -1.1725 15935TIP3 H2 4380 4.237 11.069 3.051 1.2192 0.0382 -0.9255 15936TIP3 OH2 4381 5.418 8.167 9.580 0.8139 0.3441 -0.1760 15936TIP3 H1 4382 5.472 8.126 9.647 2.1622 0.3462 -1.2335 15936TIP3 H2 4383 5.479 8.195 9.512 -0.5899 -0.6604 -1.9590 15937TIP3 OH2 4384 2.735 11.219 11.363 0.4313 0.2566 -0.7894 15937TIP3 H1 4385 2.742 11.154 11.434 0.1434 0.3899 -0.6341 15937TIP3 H2 4386 2.729 11.167 11.283 2.9224 0.1184 -0.9564 15938TIP3 OH2 4387 7.474 9.585 9.231 0.4240 -0.2513 -0.7352 15938TIP3 H1 4388 7.452 9.567 9.322 0.7549 -0.3932 -0.6832 15938TIP3 H2 4389 7.447 9.506 9.184 -0.6119 0.1855 -0.9028 15939TIP3 OH2 4390 5.317 0.944 0.655 -0.5420 0.2509 -0.5907 15939TIP3 H1 4391 5.394 0.951 0.599 0.1749 1.3915 0.4748 15939TIP3 H2 4392 5.271 0.866 0.624 0.2600 0.3795 -2.1884 15940TIP3 OH2 4393 10.783 10.967 8.750 -0.2093 0.0413 0.2344 15940TIP3 H1 4394 10.831 10.888 8.723 -2.7117 -0.9286 -1.7529 15940TIP3 H2 4395 10.720 10.936 8.815 -0.8137 0.4881 -0.1251 15941TIP3 OH2 4396 4.441 1.971 10.485 -0.3587 0.0556 0.6316 15941TIP3 H1 4397 4.478 1.914 10.552 -0.3080 -2.3964 -1.3365 15941TIP3 H2 4398 4.513 1.989 10.426 -0.4136 2.1537 1.1300 15942TIP3 OH2 4399 3.268 10.041 9.886 0.4451 0.1700 0.7421 15942TIP3 H1 4400 3.235 10.058 9.974 1.7561 -0.1332 1.3297 15942TIP3 H2 4401 3.355 10.082 9.885 -0.0770 1.3319 -0.8737 15943TIP3 OH2 4402 0.712 10.013 2.237 0.2634 0.1803 0.2928 15943TIP3 H1 4403 0.714 10.089 2.296 -0.0885 1.4831 -1.3081 15943TIP3 H2 4404 0.621 9.983 2.242 -0.3338 1.5869 -1.0877 15944TIP3 OH2 4405 9.793 8.293 11.668 -0.2702 -0.0180 -0.5755 15944TIP3 H1 4406 9.743 8.213 11.682 1.5484 -0.8169 2.2910 15944TIP3 H2 4407 9.748 8.359 11.721 0.2492 -0.1127 0.0000 15945TIP3 OH2 4408 8.142 5.491 11.894 -0.1787 0.3210 -0.1746 15945TIP3 H1 4409 8.209 5.437 11.937 -0.0015 1.1856 0.6732 15945TIP3 H2 4410 8.193 5.552 11.840 -0.3236 0.4194 -0.1996 15946TIP3 OH2 4411 3.833 1.580 12.770 -0.3649 0.0612 0.2750 15946TIP3 H1 4412 3.824 1.485 12.781 0.7611 0.0357 1.1167 15946TIP3 H2 4413 3.756 1.616 12.813 -1.1433 -0.4745 -0.6065 15947TIP3 OH2 4414 11.547 0.322 0.118 0.1152 -0.5287 -0.5077 15947TIP3 H1 4415 11.585 0.400 0.159 0.4219 -0.7240 -0.4190 15947TIP3 H2 4416 11.476 0.356 0.063 0.0156 -0.2233 -0.1879 15948TIP3 OH2 4417 1.222 9.531 12.246 -0.7002 -0.2709 -0.3053 15948TIP3 H1 4418 1.161 9.556 12.315 0.5615 -1.1040 1.1854 15948TIP3 H2 4419 1.307 9.566 12.275 0.0770 -1.6300 -0.8327 15949TIP3 OH2 4420 3.859 1.903 10.451 -0.0166 0.6148 0.5049 15949TIP3 H1 4421 3.894 1.877 10.366 -0.0852 2.3388 -0.0991 15949TIP3 H2 4422 3.893 1.992 10.465 -0.9153 0.7982 1.7464 15950TIP3 OH2 4423 7.807 11.071 2.138 1.0154 -0.9140 -0.3075 15950TIP3 H1 4424 7.897 11.097 2.161 0.5448 -0.1383 0.7331 15950TIP3 H2 4425 7.817 10.986 2.094 2.3577 -0.2728 -1.2984 15951TIP3 OH2 4426 0.862 10.382 11.105 -0.6424 0.4291 0.8160 15951TIP3 H1 4427 0.865 10.355 11.196 1.5417 0.3041 0.7524 15951TIP3 H2 4428 0.912 10.463 11.101 -1.3289 0.8335 -0.1659 15952TIP3 OH2 4429 1.551 3.542 1.163 0.0242 -0.1081 0.2139 15952TIP3 H1 4430 1.542 3.634 1.138 1.0340 0.6972 2.5494 15952TIP3 H2 4431 1.469 3.522 1.210 0.0439 -0.2191 0.2005 15953TIP3 OH2 4432 9.511 3.048 9.167 0.0296 -0.3055 -0.2542 15953TIP3 H1 4433 9.532 3.136 9.199 -1.5433 1.3376 -3.2983 15953TIP3 H2 4434 9.592 3.018 9.126 0.4108 -0.0696 0.3079 15954TIP3 OH2 4435 7.207 3.976 10.783 -0.3076 0.2727 -0.3827 15954TIP3 H1 4436 7.203 3.936 10.696 0.5906 1.9412 -1.2314 15954TIP3 H2 4437 7.194 4.069 10.767 1.3826 0.8124 1.1028 15955TIP3 OH2 4438 6.146 0.159 0.074 0.1046 0.0486 -0.5141 15955TIP3 H1 4439 6.237 0.145 0.097 -0.2482 0.9511 1.6471 15955TIP3 H2 4440 6.106 0.072 0.077 0.4596 -0.0914 0.7297 15956TIP3 OH2 4441 2.541 8.841 10.527 -0.0067 0.0505 0.6390 15956TIP3 H1 4442 2.469 8.840 10.590 -0.4229 -1.0026 0.1682 15956TIP3 H2 4443 2.501 8.816 10.444 0.8816 -0.5199 0.3646 15957TIP3 OH2 4444 2.018 9.142 0.192 0.3474 0.2711 0.5070 15957TIP3 H1 4445 1.953 9.198 0.150 0.3546 -0.0943 0.0076 15957TIP3 H2 4446 2.102 9.174 0.160 0.4064 0.5579 0.9303 15958TIP3 OH2 4447 0.982 7.787 9.026 0.1025 0.0144 -0.4410 15958TIP3 H1 4448 1.026 7.774 9.110 -0.8424 -1.0190 -0.0713 15958TIP3 H2 4449 1.037 7.740 8.963 -0.7000 -1.7548 0.1090 15959TIP3 OH2 4450 7.230 9.594 11.075 0.5140 -0.0609 -0.1166 15959TIP3 H1 4451 7.186 9.557 10.999 -0.6682 1.9685 -0.4823 15959TIP3 H2 4452 7.319 9.611 11.044 1.1469 -2.5622 0.1041 15960TIP3 OH2 4453 10.245 5.578 1.816 0.7375 -0.7078 -0.0585 15960TIP3 H1 4454 10.168 5.633 1.827 1.4057 0.3675 -0.6210 15960TIP3 H2 4455 10.241 5.517 1.890 0.4466 0.6510 1.0995 15961TIP3 OH2 4456 8.464 2.072 12.826 -0.1201 -0.4359 0.4542 15961TIP3 H1 4457 8.382 2.032 12.855 1.0249 -1.7105 2.1627 15961TIP3 H2 4458 8.487 2.025 12.746 -1.7475 0.9621 -0.9153 15962TIP3 OH2 4459 5.110 3.594 9.384 0.2636 0.4610 -0.6901 15962TIP3 H1 4460 5.127 3.587 9.290 0.3857 1.8344 -0.7924 15962TIP3 H2 4461 5.139 3.682 9.407 -1.2594 0.7298 0.3153 15963TIP3 OH2 4462 1.598 9.560 5.105 0.4328 0.1290 0.3131 15963TIP3 H1 4463 1.516 9.525 5.071 0.6793 -0.3072 0.1595 15963TIP3 H2 4464 1.594 9.541 5.199 -0.1588 1.1595 0.5136 15964TIP3 OH2 4465 5.454 8.362 2.778 0.2756 0.2859 0.3044 15964TIP3 H1 4466 5.515 8.295 2.747 -0.0977 0.5222 -1.0308 15964TIP3 H2 4467 5.392 8.372 2.706 -1.0861 0.3776 1.4450 15965TIP3 OH2 4468 5.483 11.609 9.154 0.9594 0.0356 -0.0267 15965TIP3 H1 4469 5.529 11.605 9.070 -0.3959 0.4399 -0.8223 15965TIP3 H2 4470 5.390 11.600 9.131 0.6049 -0.4969 1.4971 15966TIP3 OH2 4471 8.784 7.401 12.881 -0.6614 -0.6082 0.4251 15966TIP3 H1 4472 8.769 7.369 12.792 2.2289 -0.7222 -0.1206 15966TIP3 H2 4473 8.754 7.492 12.880 -1.4248 -0.8623 -0.4127 15967TIP3 OH2 4474 9.405 8.227 3.354 0.5759 0.2773 -0.1702 15967TIP3 H1 4475 9.493 8.193 3.340 -0.3383 -3.0670 1.1714 15967TIP3 H2 4476 9.413 8.284 3.431 1.5167 -0.3214 0.1936 15968TIP3 OH2 4477 5.517 7.907 2.355 -0.0127 -0.5643 0.0994 15968TIP3 H1 4478 5.577 7.872 2.421 0.2479 0.1072 0.2330 15968TIP3 H2 4479 5.509 7.838 2.290 1.6819 -0.3034 -0.4126 15969TIP3 OH2 4480 7.981 1.634 12.892 0.1406 -0.2279 -0.1898 15969TIP3 H1 4481 7.913 1.645 12.958 0.2205 0.4064 -0.2111 15969TIP3 H2 4482 8.037 1.564 12.927 0.5117 0.4989 0.7050 15970TIP3 OH2 4483 4.446 1.438 10.972 0.4992 0.5362 0.3295 15970TIP3 H1 4484 4.498 1.399 11.042 2.2906 1.7218 -0.2586 15970TIP3 H2 4485 4.502 1.432 10.894 -1.4845 -0.8896 -1.0889 15971TIP3 OH2 4486 6.997 11.572 12.327 -0.1846 -0.0001 -0.6255 15971TIP3 H1 4487 7.088 11.575 12.356 -0.7234 -1.7167 1.4944 15971TIP3 H2 4488 6.949 11.622 12.392 -0.9174 -0.1137 -1.0689 15972TIP3 OH2 4489 11.285 7.145 3.762 0.0245 -0.6608 0.4949 15972TIP3 H1 4490 11.219 7.097 3.811 -1.3785 -0.5811 -1.2130 15972TIP3 H2 4491 11.263 7.130 3.670 -0.3306 2.8876 -0.1796 15973TIP3 OH2 4492 8.896 10.200 2.255 0.2083 0.4096 0.3992 15973TIP3 H1 4493 8.837 10.125 2.253 0.5511 0.1244 0.7935 15973TIP3 H2 4494 8.845 10.272 2.218 -0.3018 0.1138 0.5249 15974TIP3 OH2 4495 8.137 8.117 1.222 -0.2590 0.3006 0.3684 15974TIP3 H1 4496 8.198 8.075 1.162 -0.6044 2.0303 -1.3070 15974TIP3 H2 4497 8.075 8.048 1.246 1.0925 -0.9438 0.4304 15975TIP3 OH2 4498 7.458 6.625 12.457 -0.3475 0.5363 0.0995 15975TIP3 H1 4499 7.486 6.577 12.378 -1.3252 2.4378 -1.4820 15975TIP3 H2 4500 7.491 6.572 12.529 3.3314 0.2758 -1.5579 15976TIP3 OH2 4501 6.687 9.843 9.975 0.4438 -1.1382 0.0089 15976TIP3 H1 4502 6.749 9.770 9.969 1.1698 -0.4783 -0.8837 15976TIP3 H2 4503 6.735 9.918 9.941 -0.1248 -0.1138 1.3766 15977TIP3 OH2 4504 9.021 3.447 12.795 -0.2361 0.0255 0.0275 15977TIP3 H1 4505 8.986 3.391 12.726 -0.1012 1.4505 -1.2468 15977TIP3 H2 4506 9.034 3.532 12.753 1.5297 0.4678 1.3476 15978TIP3 OH2 4507 9.965 0.706 4.756 0.1323 0.9226 0.6541 15978TIP3 H1 4508 9.875 0.679 4.779 0.3322 -0.2172 0.1555 15978TIP3 H2 4509 10.014 0.624 4.752 1.1798 1.5267 0.7860 15979TIP3 OH2 4510 9.820 1.817 2.532 0.2806 0.7289 -0.1311 15979TIP3 H1 4511 9.783 1.901 2.558 2.1192 1.6720 -0.4025 15979TIP3 H2 4512 9.745 1.758 2.527 -1.2271 2.6110 -0.9954 15980TIP3 OH2 4513 10.452 5.480 13.100 0.4046 -0.4178 -0.2082 15980TIP3 H1 4514 10.515 5.537 13.056 0.3358 -0.2741 -0.1192 15980TIP3 H2 4515 10.370 5.530 13.100 0.7278 0.1522 1.2944 15981TIP3 OH2 4516 7.039 8.728 2.530 -0.7634 -0.0539 -0.0634 15981TIP3 H1 4517 7.127 8.764 2.531 -0.5268 -0.6193 -0.2003 15981TIP3 H2 4518 7.040 8.661 2.598 -1.3038 0.4318 0.4396 15982TIP3 OH2 4519 0.372 2.446 12.801 0.2991 -0.0927 0.3772 15982TIP3 H1 4520 0.289 2.407 12.829 -0.8513 0.6093 -1.8537 15982TIP3 H2 4521 0.401 2.391 12.728 1.3164 0.2455 0.5055 15983TIP3 OH2 4522 5.776 8.697 11.166 -0.5147 0.3803 0.5115 15983TIP3 H1 4523 5.710 8.765 11.175 -1.4905 -0.2800 -1.1858 15983TIP3 H2 4524 5.827 8.723 11.089 1.1409 0.7941 1.6998 15984TIP3 OH2 4525 8.838 5.078 9.915 -0.2698 -0.3944 0.1175 15984TIP3 H1 4526 8.856 4.994 9.958 -0.3208 0.0060 0.9392 15984TIP3 H2 4527 8.861 5.144 9.980 -2.6022 0.1897 0.4143 15985TIP3 OH2 4528 10.362 3.190 9.710 0.3680 0.3481 -0.0773 15985TIP3 H1 4529 10.295 3.122 9.709 -0.4094 1.0860 0.3274 15985TIP3 H2 4530 10.407 3.181 9.626 0.6077 -0.9624 0.1669 15986TIP3 OH2 4531 10.466 8.895 9.805 -0.8050 0.0195 0.1500 15986TIP3 H1 4532 10.548 8.894 9.853 -0.7850 1.9618 0.2243 15986TIP3 H2 4533 10.462 8.810 9.761 2.0294 0.4757 -1.1871 15987TIP3 OH2 4534 4.569 7.725 11.300 -0.2854 0.5188 0.7608 15987TIP3 H1 4535 4.551 7.819 11.298 0.4540 0.7076 1.7176 15987TIP3 H2 4536 4.661 7.720 11.327 -0.0810 -0.4685 -0.0752 15988TIP3 OH2 4537 5.859 11.357 8.931 -0.1208 -0.2577 0.2525 15988TIP3 H1 4538 5.797 11.430 8.922 -1.2465 -1.3151 -1.0538 15988TIP3 H2 4539 5.941 11.392 8.896 0.1287 1.2236 2.1708 15989TIP3 OH2 4540 8.357 6.123 4.288 0.1568 0.6788 0.5043 15989TIP3 H1 4541 8.263 6.115 4.271 0.2142 1.4208 -0.1971 15989TIP3 H2 4542 8.376 6.052 4.349 -0.4605 -0.8383 -0.9764 15990TIP3 OH2 4543 7.829 1.347 1.593 -0.8738 0.2187 0.4976 15990TIP3 H1 4544 7.809 1.439 1.609 0.8284 0.7596 -0.1727 15990TIP3 H2 4545 7.748 1.301 1.613 -2.2225 1.9985 -0.4913 15991TIP3 OH2 4546 5.782 8.990 10.535 -0.7357 0.5677 0.0299 15991TIP3 H1 4547 5.766 9.042 10.614 -1.3863 0.0503 0.2440 15991TIP3 H2 4548 5.732 8.910 10.548 0.5603 -0.2999 -0.1199 15992TIP3 OH2 4549 10.794 9.499 3.513 0.1015 0.7710 0.0207 15992TIP3 H1 4550 10.813 9.411 3.545 -1.4700 0.8741 1.3964 15992TIP3 H2 4551 10.784 9.490 3.419 0.8709 -0.3276 0.0305 15993TIP3 OH2 4552 1.347 4.943 11.247 -0.2825 -0.5284 0.5060 15993TIP3 H1 4553 1.413 4.892 11.199 0.3430 0.4911 0.2548 15993TIP3 H2 4554 1.265 4.897 11.231 0.1968 -1.2049 -0.0800 15994TIP3 OH2 4555 9.278 9.316 10.506 -0.3642 -0.8371 -0.6897 15994TIP3 H1 4556 9.281 9.396 10.452 -0.8145 -0.8108 -0.6795 15994TIP3 H2 4557 9.362 9.315 10.551 -1.5604 1.3847 1.8489 15995TIP3 OH2 4558 11.081 10.011 0.475 0.2438 -0.1459 0.4446 15995TIP3 H1 4559 11.176 9.997 0.476 0.7203 2.4778 1.4324 15995TIP3 H2 4560 11.065 10.071 0.548 -2.2877 -0.9126 0.6244 15996TIP3 OH2 4561 1.188 9.896 1.129 -0.2351 -0.5505 0.2374 15996TIP3 H1 4562 1.141 9.860 1.204 -2.0702 -0.5232 -0.8557 15996TIP3 H2 4563 1.120 9.935 1.074 1.1107 -0.1872 -1.2366 15997TIP3 OH2 4564 8.800 10.978 1.442 0.3394 0.3185 -0.6564 15997TIP3 H1 4565 8.879 11.032 1.439 0.6789 -0.1224 0.1385 15997TIP3 H2 4566 8.728 11.042 1.444 0.6269 0.7247 -1.9659 15998TIP3 OH2 4567 5.592 4.495 3.418 -0.7225 0.6523 -0.7566 15998TIP3 H1 4568 5.498 4.510 3.429 -0.7334 -0.4808 1.0616 15998TIP3 H2 4569 5.620 4.453 3.499 1.2808 0.5409 -1.4401 15999TIP3 OH2 4570 4.391 10.705 2.733 -0.2131 0.4640 -0.2243 15999TIP3 H1 4571 4.475 10.707 2.686 1.8097 -2.2604 2.7856 15999TIP3 H2 4572 4.349 10.625 2.703 -0.7273 0.7090 -0.1647 16000TIP3 OH2 4573 3.585 10.820 0.768 0.5468 -0.3708 -0.0584 16000TIP3 H1 4574 3.644 10.760 0.813 -0.3623 -1.4333 -0.2199 16000TIP3 H2 4575 3.547 10.874 0.838 -0.2315 -1.4511 0.3755 16001TIP3 OH2 4576 11.018 5.678 9.565 0.3290 -0.7467 0.3058 16001TIP3 H1 4577 10.959 5.628 9.508 -1.0312 0.7437 0.3367 16001TIP3 H2 4578 10.969 5.757 9.586 2.2381 0.4056 0.6131 16002TIP3 OH2 4579 1.480 4.942 12.449 0.5618 -0.3727 -0.3059 16002TIP3 H1 4580 1.447 5.018 12.401 -0.9324 0.2287 1.5670 16002TIP3 H2 4581 1.465 4.963 12.541 -1.9347 -3.7953 0.2487 16003TIP3 OH2 4582 1.876 1.071 11.039 -0.8329 -0.0409 0.7693 16003TIP3 H1 4583 1.847 0.988 11.001 -1.2273 0.4731 -0.0862 16003TIP3 H2 4584 1.795 1.117 11.060 -0.6152 0.2625 0.9564 16004TIP3 OH2 4585 7.196 9.544 13.445 0.1513 -0.1701 -1.1526 16004TIP3 H1 4586 7.195 9.638 13.426 -0.4632 0.0340 -0.1927 16004TIP3 H2 4587 7.271 9.511 13.397 -0.5108 0.5330 -2.7742 16005TIP3 OH2 4588 6.652 11.315 11.262 -0.3396 0.1111 0.1070 16005TIP3 H1 4589 6.704 11.296 11.340 -1.9753 -0.6390 1.0425 16005TIP3 H2 4590 6.607 11.234 11.242 -0.3298 0.4367 -1.3544 16006TIP3 OH2 4591 0.321 10.635 10.437 0.0940 0.0951 -0.1305 16006TIP3 H1 4592 0.406 10.655 10.396 0.0735 -0.0516 -0.2460 16006TIP3 H2 4593 0.256 10.658 10.371 0.0312 0.4044 0.0343 16007TIP3 OH2 4594 11.228 1.368 9.308 -0.0896 -0.0128 -0.1821 16007TIP3 H1 4595 11.144 1.331 9.281 0.2541 -0.3468 -0.8235 16007TIP3 H2 4596 11.256 1.422 9.234 0.1092 0.3564 0.1579 16008TIP3 OH2 4597 10.972 6.277 12.860 -0.1197 -0.6702 0.5518 16008TIP3 H1 4598 10.906 6.325 12.810 0.6401 0.1689 0.3314 16008TIP3 H2 4599 10.982 6.328 12.941 0.4445 -0.6415 0.4664 16009TIP3 OH2 4600 0.732 6.483 10.928 -0.3774 -0.0833 -0.6288 16009TIP3 H1 4601 0.826 6.500 10.921 -0.4124 -0.1486 -1.3262 16009TIP3 H2 4602 0.726 6.405 10.982 -0.0558 0.2342 -0.1271 16010TIP3 OH2 4603 9.863 7.349 12.134 0.3490 -0.0635 0.7196 16010TIP3 H1 4604 9.790 7.384 12.083 -1.0815 -0.9636 2.0559 16010TIP3 H2 4605 9.851 7.254 12.131 2.6558 -0.4124 -0.6781 16011TIP3 OH2 4606 0.226 1.174 11.857 0.0231 -0.0557 0.1243 16011TIP3 H1 4607 0.258 1.252 11.813 0.3373 0.1486 0.7022 16011TIP3 H2 4608 0.226 1.198 11.950 -0.3422 -0.5770 0.2612 16012TIP3 OH2 4609 1.936 7.217 2.811 -0.5006 0.1118 0.0478 16012TIP3 H1 4610 1.895 7.265 2.739 -0.5525 1.0849 0.7177 16012TIP3 H2 4611 1.889 7.244 2.889 0.2411 -0.1329 0.5987 16013TIP3 OH2 4612 8.058 3.391 8.377 0.5379 -0.6711 -0.3449 16013TIP3 H1 4613 8.075 3.349 8.462 2.4436 -0.0894 -0.3822 16013TIP3 H2 4614 7.976 3.439 8.390 -0.0100 -1.8194 0.6745 16014TIP3 OH2 4615 0.040 11.065 0.888 0.7080 -0.7766 -0.1887 16014TIP3 H1 4616 0.047 11.032 0.977 0.5577 1.0352 0.5391 16014TIP3 H2 4617 -0.054 11.073 0.872 0.6677 -2.6923 -1.1756 16015TIP3 OH2 4618 4.433 1.803 0.188 0.4742 0.0669 -0.0628 16015TIP3 H1 4619 4.384 1.746 0.247 -2.6858 -0.0497 -2.5314 16015TIP3 H2 4620 4.519 1.762 0.181 0.0405 -1.4285 2.2347 16016TIP3 OH2 4621 3.359 6.205 12.652 0.1891 -0.4225 -0.4696 16016TIP3 H1 4622 3.370 6.124 12.701 -0.6445 -1.4791 -1.9566 16016TIP3 H2 4623 3.289 6.251 12.697 -1.0061 -1.6707 -0.9990 16017TIP3 OH2 4624 10.206 3.802 10.248 0.1263 -0.9928 0.0875 16017TIP3 H1 4625 10.157 3.769 10.324 -0.2657 0.0905 0.3225 16017TIP3 H2 4626 10.189 3.738 10.179 -0.0691 -1.6330 0.7151 16018TIP3 OH2 4627 9.247 11.377 11.612 0.1597 -0.2438 0.0161 16018TIP3 H1 4628 9.242 11.472 11.624 0.5849 -0.3574 1.1848 16018TIP3 H2 4629 9.313 11.365 11.543 2.1201 0.2229 1.7268 16019TIP3 OH2 4630 11.076 2.482 9.243 -0.0817 0.0659 -0.0283 16019TIP3 H1 4631 11.152 2.540 9.242 -0.2277 0.2803 -2.1113 16019TIP3 H2 4632 11.015 2.525 9.304 1.0668 0.3635 0.9585 16020TIP3 OH2 4633 9.382 3.769 0.487 0.3697 -0.0249 0.0723 16020TIP3 H1 4634 9.475 3.753 0.503 0.2899 -1.1989 -0.5024 16020TIP3 H2 4635 9.375 3.773 0.391 -0.1330 0.3014 0.1181 16021TIP3 OH2 4636 4.179 11.342 8.549 0.1137 0.4005 -0.6278 16021TIP3 H1 4637 4.158 11.274 8.485 0.0268 0.5863 -0.7994 16021TIP3 H2 4638 4.264 11.316 8.586 0.1090 0.2329 -0.7342 16022TIP3 OH2 4639 10.813 3.844 10.443 0.0149 -0.2871 -0.0612 16022TIP3 H1 4640 10.874 3.774 10.468 1.8560 1.2863 0.0490 16022TIP3 H2 4641 10.726 3.804 10.452 0.8819 -1.8978 2.1269 16023TIP3 OH2 4642 1.903 8.589 10.396 0.2579 0.6164 0.4869 16023TIP3 H1 4643 1.900 8.563 10.488 1.3655 -4.9698 -0.6946 16023TIP3 H2 4644 1.995 8.575 10.370 -0.7250 -1.9413 -2.2004 16024TIP3 OH2 4645 5.123 7.482 10.623 -0.2854 -0.0275 -0.8926 16024TIP3 H1 4646 5.073 7.564 10.621 0.2720 0.7173 3.7842 16024TIP3 H2 4647 5.214 7.510 10.632 -0.1326 -1.0216 1.3482 16025TIP3 OH2 4648 5.205 2.368 0.350 -0.0468 0.6184 -1.0050 16025TIP3 H1 4649 5.205 2.291 0.408 -0.3845 0.6603 -0.9509 16025TIP3 H2 4650 5.113 2.386 0.334 0.0337 1.0536 -0.9711 16026TIP3 OH2 4651 6.158 11.554 8.511 0.0002 -0.0965 -0.3524 16026TIP3 H1 4652 6.089 11.592 8.457 -0.2969 -0.8207 -0.4867 16026TIP3 H2 4653 6.239 11.589 8.475 -0.3161 1.4132 0.3141 16027TIP3 OH2 4654 3.315 10.387 11.001 0.2961 0.1528 0.1295 16027TIP3 H1 4655 3.275 10.471 10.978 -3.5843 -0.7842 2.5586 16027TIP3 H2 4656 3.280 10.325 10.937 2.5490 0.1052 -1.1830 16028TIP3 OH2 4657 7.162 2.085 9.310 -0.3681 0.3933 -0.2425 16028TIP3 H1 4658 7.085 2.028 9.312 -0.9084 1.1217 0.7213 16028TIP3 H2 4659 7.181 2.096 9.217 -0.6075 -0.8687 -0.4569 16029TIP3 OH2 4660 0.228 9.001 13.020 0.0455 -0.0420 -0.1344 16029TIP3 H1 4661 0.308 9.049 12.997 -0.5118 0.7896 -0.3996 16029TIP3 H2 4662 0.157 9.057 12.989 -0.6359 -1.0373 -0.4275 16030TIP3 OH2 4663 8.641 10.539 4.961 -0.4455 -0.1145 0.5282 16030TIP3 H1 4664 8.649 10.633 4.944 1.1867 -0.3502 -0.2250 16030TIP3 H2 4665 8.681 10.527 5.047 -0.1656 -0.1810 0.3909 16031TIP3 OH2 4666 4.794 9.428 4.570 -0.5669 -0.1660 -0.1765 16031TIP3 H1 4667 4.784 9.403 4.662 -0.3239 -3.5219 -0.9068 16031TIP3 H2 4668 4.889 9.432 4.557 -0.5824 -0.5253 -0.4300 16032TIP3 OH2 4669 6.804 11.211 1.682 0.1525 0.0526 -0.6974 16032TIP3 H1 4670 6.879 11.194 1.625 -0.6382 -0.4272 -1.6435 16032TIP3 H2 4671 6.736 11.153 1.649 0.1565 -1.5752 1.8389 16033TIP3 OH2 4672 4.738 4.937 12.809 -0.2343 -0.0926 0.0230 16033TIP3 H1 4673 4.689 5.019 12.809 0.4157 0.3151 -0.7260 16033TIP3 H2 4674 4.796 4.944 12.733 0.5482 -0.8112 0.5332 16034TIP3 OH2 4675 0.996 8.613 9.098 0.7915 0.1671 0.3628 16034TIP3 H1 4676 1.053 8.668 9.044 -2.3138 2.9535 -0.3768 16034TIP3 H2 4677 1.006 8.525 9.062 0.1693 1.5753 -3.7920 16035TIP3 OH2 4678 8.178 10.550 2.006 -0.5137 -0.0064 -0.2449 16035TIP3 H1 4679 8.246 10.540 1.940 -0.2338 0.0630 0.0279 16035TIP3 H2 4680 8.222 10.531 2.089 -0.6504 0.7415 0.0058 16036TIP3 OH2 4681 2.312 7.246 11.079 -0.0045 -0.3273 0.6873 16036TIP3 H1 4682 2.406 7.261 11.082 0.0148 -0.4063 0.5082 16036TIP3 H2 4683 2.273 7.333 11.072 -0.0293 -0.1700 2.4999 16037TIP3 OH2 4684 0.311 2.985 11.869 -0.4193 0.0057 -0.2346 16037TIP3 H1 4685 0.395 3.031 11.871 -0.8422 0.7786 0.4192 16037TIP3 H2 4686 0.254 3.043 11.819 -0.4919 -0.6690 -0.9525 16038TIP3 OH2 4687 9.253 0.654 0.429 -0.5166 0.4175 -0.4335 16038TIP3 H1 4688 9.298 0.569 0.429 -0.2915 0.5084 -1.6327 16038TIP3 H2 4689 9.160 0.632 0.420 -0.4334 0.2906 -1.0616 16039TIP3 OH2 4690 1.665 4.661 1.500 0.4162 0.1906 0.0345 16039TIP3 H1 4691 1.625 4.692 1.419 0.6633 -0.4998 -0.3597 16039TIP3 H2 4692 1.737 4.604 1.472 1.3956 1.0355 0.7289 16040TIP3 OH2 4693 7.260 2.581 11.047 0.5943 0.4367 -0.0221 16040TIP3 H1 4694 7.260 2.539 11.133 -0.6878 -0.4568 -0.4194 16040TIP3 H2 4695 7.319 2.527 10.995 -0.8725 -0.8297 -0.4672 16041TIP3 OH2 4696 6.480 0.256 10.429 0.0281 0.1945 0.1287 16041TIP3 H1 4697 6.526 0.179 10.396 -1.4823 0.3648 -2.6412 16041TIP3 H2 4698 6.550 0.316 10.454 1.2501 -0.9822 -0.3224 16042TIP3 OH2 4699 11.379 2.528 8.691 -0.3578 0.0390 -0.6057 16042TIP3 H1 4700 11.452 2.514 8.751 1.5022 0.3955 -2.6469 16042TIP3 H2 4701 11.343 2.441 8.676 -2.3784 0.1343 2.6313 16043TIP3 OH2 4702 8.311 11.381 9.061 -0.0826 -0.5310 -0.1403 16043TIP3 H1 4703 8.278 11.293 9.040 -0.5231 -0.3926 -0.0408 16043TIP3 H2 4704 8.405 11.370 9.069 -0.0136 -0.7847 -1.1850 16044TIP3 OH2 4705 7.624 2.068 2.373 0.1810 0.2469 0.6067 16044TIP3 H1 4706 7.649 2.045 2.463 -2.1877 0.2641 1.3368 16044TIP3 H2 4707 7.535 2.102 2.381 0.1572 0.8823 -1.6873 16045TIP3 OH2 4708 9.950 1.739 10.785 -0.4827 0.0661 -0.2042 16045TIP3 H1 4709 10.035 1.713 10.750 -1.2318 -0.9596 -1.3749 16045TIP3 H2 4710 9.939 1.829 10.757 1.0954 0.9412 1.7735 16046TIP3 OH2 4711 4.638 1.884 3.950 -0.1539 0.4928 0.3691 16046TIP3 H1 4712 4.677 1.938 3.881 0.9962 -0.0298 0.5901 16046TIP3 H2 4713 4.566 1.938 3.984 -0.5664 0.8767 -1.0313 16047TIP3 OH2 4714 3.630 10.226 9.193 0.1264 0.4281 -0.2147 16047TIP3 H1 4715 3.608 10.176 9.114 -0.5910 0.5801 -0.1204 16047TIP3 H2 4716 3.546 10.241 9.236 0.3790 1.3822 -0.0337 16048TIP3 OH2 4717 6.942 1.814 12.194 -0.2324 0.2870 -0.3858 16048TIP3 H1 4718 6.993 1.789 12.117 -0.9322 -0.3602 -0.6561 16048TIP3 H2 4719 7.007 1.840 12.259 0.5563 -1.9567 -0.1926 16049TIP3 OH2 4720 5.113 4.671 4.436 -0.0025 -0.2391 -0.3840 16049TIP3 H1 4721 5.098 4.751 4.386 -0.0917 0.1931 0.3382 16049TIP3 H2 4722 5.072 4.687 4.521 -0.7627 -1.3615 -0.5155 16050TIP3 OH2 4723 7.667 2.806 8.263 -0.4648 0.0560 0.3416 16050TIP3 H1 4724 7.660 2.851 8.347 -1.1790 -0.4887 0.5862 16050TIP3 H2 4725 7.577 2.800 8.231 -0.1509 0.6274 -0.6714 16051TIP3 OH2 4726 10.813 11.189 13.014 -0.1712 0.9605 0.1277 16051TIP3 H1 4727 10.884 11.229 12.964 -0.8959 0.6924 -1.1427 16051TIP3 H2 4728 10.764 11.262 13.051 1.0493 1.1483 1.4790 16052TIP3 OH2 4729 9.582 5.845 12.122 -0.4957 0.4564 0.5302 16052TIP3 H1 4730 9.542 5.920 12.078 -1.5991 -0.5412 -0.1788 16052TIP3 H2 4731 9.509 5.794 12.156 -0.0253 -2.2396 -2.1355 16053TIP3 OH2 4732 4.445 10.066 0.966 0.1416 -0.2168 -0.7103 16053TIP3 H1 4733 4.540 10.079 0.970 -0.1270 2.6152 -1.3950 16053TIP3 H2 4734 4.415 10.085 1.055 0.0078 1.7347 -1.1254 16054TIP3 OH2 4735 3.613 10.389 8.853 -0.2783 -0.3917 -0.6795 16054TIP3 H1 4736 3.694 10.394 8.803 -0.4596 0.0558 -0.9269 16054TIP3 H2 4737 3.639 10.405 8.943 0.0075 -0.9186 -0.6611 16055TIP3 OH2 4738 1.692 4.684 3.163 0.0268 -0.2542 0.0930 16055TIP3 H1 4739 1.784 4.659 3.156 0.2966 -0.2648 2.6924 16055TIP3 H2 4740 1.664 4.651 3.249 -1.8643 1.3946 0.2013 16056TIP3 OH2 4741 2.055 2.109 1.994 0.6369 -0.7826 0.8491 16056TIP3 H1 4742 2.126 2.080 2.052 -0.2742 -0.9031 1.9431 16056TIP3 H2 4743 2.069 2.203 1.983 2.2189 -1.1585 -0.7540 16057TIP3 OH2 4744 7.110 2.184 0.270 -0.0104 0.3559 -0.4490 16057TIP3 H1 4745 7.182 2.202 0.210 0.2202 0.2361 -0.2109 16057TIP3 H2 4746 7.099 2.089 0.268 0.7351 0.2346 0.5285 16058TIP3 OH2 4747 11.027 10.855 0.586 -0.3228 0.4891 0.4481 16058TIP3 H1 4748 10.968 10.785 0.559 -0.3292 0.9688 -0.8382 16058TIP3 H2 4749 11.055 10.897 0.504 1.5561 0.4809 1.0305 16059TIP3 OH2 4750 9.652 1.091 13.344 0.3296 0.3089 0.2565 16059TIP3 H1 4751 9.713 1.162 13.366 -1.3396 1.8864 0.0172 16059TIP3 H2 4752 9.672 1.070 13.253 -0.0258 1.4183 -0.0963 16060TIP3 OH2 4753 0.757 2.498 4.425 -0.9521 -0.2971 -0.4917 16060TIP3 H1 4754 0.744 2.522 4.333 -3.1662 1.4618 0.1719 16060TIP3 H2 4755 0.676 2.454 4.449 -0.8985 0.3230 0.9077 16061TIP3 OH2 4756 8.148 6.573 12.515 0.7697 0.1914 0.0685 16061TIP3 H1 4757 8.092 6.514 12.566 -1.6326 2.0283 -0.2697 16061TIP3 H2 4758 8.185 6.633 12.580 1.3830 -0.2358 0.1301 16062TIP3 OH2 4759 8.588 3.422 10.299 0.4979 -0.1644 -0.0514 16062TIP3 H1 4760 8.502 3.441 10.263 1.5256 2.5297 -1.3610 16062TIP3 H2 4761 8.623 3.507 10.325 3.2007 -0.9769 -0.6732 16063TIP3 OH2 4762 6.378 10.444 10.044 -0.4556 -0.2541 0.1631 16063TIP3 H1 4763 6.472 10.438 10.031 -0.0683 -1.2237 2.7093 16063TIP3 H2 4764 6.364 10.529 10.084 -0.6033 -0.2786 0.1659 16064TIP3 OH2 4765 7.345 11.181 9.311 -0.3145 0.0537 0.7950 16064TIP3 H1 4766 7.407 11.252 9.329 0.3730 0.2202 -1.8068 16064TIP3 H2 4767 7.331 11.139 9.396 0.9344 1.9470 2.0132 16065TIP3 OH2 4768 8.563 1.339 10.862 0.0056 -0.2444 -0.1525 16065TIP3 H1 4769 8.626 1.294 10.806 0.3313 -0.4940 0.4035 16065TIP3 H2 4770 8.560 1.428 10.828 -1.8098 -1.0061 -2.2862 16066TIP3 OH2 4771 8.456 0.511 9.190 0.4849 0.0468 -0.3464 16066TIP3 H1 4772 8.434 0.550 9.105 -2.1320 1.3669 0.8332 16066TIP3 H2 4773 8.545 0.477 9.178 -0.6258 -2.2368 -4.4521 16067TIP3 OH2 4774 2.112 0.552 12.779 -0.5539 -0.2208 -0.3150 16067TIP3 H1 4775 2.185 0.603 12.744 -1.6766 0.7169 -1.3831 16067TIP3 H2 4776 2.151 0.498 12.848 0.8215 1.5323 0.3518 16068TIP3 OH2 4777 9.883 0.869 9.254 -0.1827 0.2817 0.1130 16068TIP3 H1 4778 9.877 0.892 9.346 -0.7795 -0.2170 0.2060 16068TIP3 H2 4779 9.874 0.773 9.252 -0.1255 0.2829 -0.4540 16069TIP3 OH2 4780 0.813 8.583 11.374 0.2360 -0.1631 0.3890 16069TIP3 H1 4781 0.859 8.542 11.301 0.9241 0.7856 0.2757 16069TIP3 H2 4782 0.733 8.619 11.335 0.1348 -0.4830 0.2959 16070TIP3 OH2 4783 0.013 0.556 12.171 -0.0663 -0.2847 0.2626 16070TIP3 H1 4784 -0.010 0.649 12.162 0.5948 -0.0719 0.6950 16070TIP3 H2 4785 0.065 0.552 12.252 -1.1127 -1.2309 0.9121 16071TIP3 OH2 4786 9.539 7.328 9.089 0.0682 0.6931 0.0812 16071TIP3 H1 4787 9.479 7.398 9.063 0.6633 1.1375 -0.1120 16071TIP3 H2 4788 9.613 7.336 9.028 1.4571 1.7024 1.8146 16072TIP3 OH2 4789 8.050 1.022 3.475 -0.0206 0.3243 0.1709 16072TIP3 H1 4790 8.073 1.114 3.487 0.8081 -0.0909 2.4686 16072TIP3 H2 4791 8.123 0.985 3.425 -0.8333 1.0737 -1.6216 16073TIP3 OH2 4792 4.016 11.475 11.228 0.1082 0.1035 -0.8337 16073TIP3 H1 4793 4.100 11.486 11.184 1.2703 2.9075 1.7834 16073TIP3 H2 4794 3.975 11.561 11.225 -0.6303 -0.0662 1.7378 16074TIP3 OH2 4795 1.425 0.999 11.333 0.2205 -0.7596 -0.3332 16074TIP3 H1 4796 1.391 0.945 11.262 -1.0090 -2.4241 1.4315 16074TIP3 H2 4797 1.383 1.085 11.321 -1.2479 -1.5042 -0.6742 16075TIP3 OH2 4798 6.223 9.251 11.812 0.1549 0.3125 -0.7454 16075TIP3 H1 4799 6.255 9.324 11.759 0.1513 0.7791 -0.1279 16075TIP3 H2 4800 6.194 9.292 11.894 1.9062 -0.5571 0.3943 16076TIP3 OH2 4801 8.845 0.053 1.406 0.3110 0.7354 -0.6493 16076TIP3 H1 4802 8.755 0.040 1.434 0.9695 -0.0508 1.2247 16076TIP3 H2 4803 8.840 0.124 1.341 -1.5345 1.2174 -0.0284 16077TIP3 OH2 4804 8.454 1.841 5.078 -0.4900 -0.6160 0.2537 16077TIP3 H1 4805 8.539 1.837 5.122 -0.3651 0.4925 0.1452 16077TIP3 H2 4806 8.429 1.750 5.064 2.1436 -1.0485 -2.5351 16078TIP3 OH2 4807 0.906 2.661 11.027 -0.3726 -0.1264 0.6880 16078TIP3 H1 4808 0.856 2.677 11.106 -0.7213 -0.1386 0.4703 16078TIP3 H2 4809 0.846 2.615 10.969 -0.8587 1.8572 -0.4515 16079TIP3 OH2 4810 9.195 2.232 13.428 -0.2989 0.0567 -0.2371 16079TIP3 H1 4811 9.261 2.210 13.362 0.1362 1.5462 -0.3164 16079TIP3 H2 4812 9.128 2.164 13.417 1.5397 -1.9863 0.4001 16080TIP3 OH2 4813 3.647 11.642 9.927 -0.5006 -0.0096 -0.4508 16080TIP3 H1 4814 3.591 11.565 9.922 0.8189 -1.1562 1.3428 16080TIP3 H2 4815 3.735 11.607 9.944 0.2061 1.8664 -0.0170 16081TIP3 OH2 4816 7.919 9.472 10.994 0.8479 -0.5859 0.5648 16081TIP3 H1 4817 7.843 9.440 10.945 -0.5228 2.5409 0.4752 16081TIP3 H2 4818 7.982 9.498 10.927 1.1419 -1.1854 0.6016 16082TIP3 OH2 4819 0.203 4.494 10.404 0.4029 -0.6268 0.3894 16082TIP3 H1 4820 0.249 4.435 10.464 -2.9483 -1.2501 2.5907 16082TIP3 H2 4821 0.162 4.435 10.341 1.4999 -0.1623 -0.8043 16083TIP3 OH2 4822 11.554 10.399 10.796 0.3669 -0.4990 -0.1144 16083TIP3 H1 4823 11.554 10.487 10.834 -0.5031 -0.7613 0.5152 16083TIP3 H2 4824 11.496 10.348 10.852 -0.0089 -1.1997 -1.1008 16084TIP3 OH2 4825 11.185 9.952 12.915 -0.8759 0.5751 -0.8168 16084TIP3 H1 4826 11.098 9.968 12.878 -1.8184 -0.7867 0.6950 16084TIP3 H2 4827 11.187 9.859 12.934 1.2753 0.3986 -1.5728 16085TIP3 OH2 4828 5.914 2.544 9.722 0.6892 -0.0954 0.0145 16085TIP3 H1 4829 5.894 2.450 9.716 1.2390 -0.2146 -0.0319 16085TIP3 H2 4830 5.894 2.579 9.636 -3.3711 0.6423 1.0394 16086TIP3 OH2 4831 0.860 5.940 13.325 -0.6066 -0.4715 -0.0122 16086TIP3 H1 4832 0.948 5.950 13.361 -1.1784 1.5588 0.9736 16086TIP3 H2 4833 0.849 6.015 13.267 -1.4282 -1.1066 -0.7095 16087TIP3 OH2 4834 7.823 3.001 0.810 -0.3692 0.3084 0.0153 16087TIP3 H1 4835 7.873 3.007 0.891 -0.0193 0.9798 -0.2506 16087TIP3 H2 4836 7.822 2.907 0.791 -1.8481 -0.0596 1.6505 16088TIP3 OH2 4837 7.889 11.262 10.203 -0.0658 0.1380 0.2956 16088TIP3 H1 4838 7.877 11.198 10.133 -1.7295 0.5544 0.1493 16088TIP3 H2 4839 7.851 11.220 10.280 2.3518 -0.5967 1.1760 16089TIP3 OH2 4840 1.760 3.897 11.854 0.2680 0.0931 -0.0334 16089TIP3 H1 4841 1.692 3.932 11.798 1.7534 1.6710 -0.9510 16089TIP3 H2 4842 1.784 3.970 11.911 0.5405 -0.7265 0.9411 16090TIP3 OH2 4843 6.742 8.321 9.137 0.3242 0.0326 0.2468 16090TIP3 H1 4844 6.815 8.315 9.199 2.0815 0.5556 -1.6494 16090TIP3 H2 4845 6.693 8.398 9.165 1.1433 0.3200 0.9298 16091TIP3 OH2 4846 8.117 10.580 11.762 -0.0948 -0.1367 0.0489 16091TIP3 H1 4847 8.100 10.593 11.855 -0.8257 1.1737 -0.2373 16091TIP3 H2 4848 8.084 10.492 11.744 -3.0536 0.7689 0.3948 16092TIP3 OH2 4849 4.890 3.413 10.522 -0.4840 -0.3332 0.6021 16092TIP3 H1 4850 4.855 3.444 10.606 -2.0721 -0.3757 0.0025 16092TIP3 H2 4851 4.812 3.405 10.466 0.6849 1.0738 -1.3216 16093TIP3 OH2 4852 11.077 7.229 4.110 -0.6273 0.3534 -0.0699 16093TIP3 H1 4853 11.055 7.254 4.200 0.1434 -3.5368 1.3891 16093TIP3 H2 4854 11.169 7.255 4.100 -0.3153 -0.3703 0.7910 16094TIP3 OH2 4855 4.861 1.967 4.303 0.0558 0.0606 0.1245 16094TIP3 H1 4856 4.814 2.022 4.366 -2.6547 -0.6288 -1.1452 16094TIP3 H2 4857 4.898 2.030 4.240 -0.4944 0.5806 0.3035 16095TIP3 OH2 4858 7.411 9.562 3.000 0.3699 -0.0320 -0.1433 16095TIP3 H1 4859 7.451 9.580 3.085 0.9584 1.9006 -0.7662 16095TIP3 H2 4860 7.398 9.467 2.999 1.5427 -0.2604 1.5719 16096TIP3 OH2 4861 8.559 0.336 12.559 -0.5289 -0.1855 0.6134 16096TIP3 H1 4862 8.504 0.364 12.485 -0.0949 1.9529 1.0257 16096TIP3 H2 4863 8.565 0.413 12.615 1.0546 -1.0460 1.7179 16097TIP3 OH2 4864 5.501 8.733 8.856 0.9262 -0.3599 0.5780 16097TIP3 H1 4865 5.477 8.641 8.840 -0.8767 -0.0327 1.1805 16097TIP3 H2 4866 5.543 8.761 8.774 2.5451 -2.0164 0.7889 16098TIP3 OH2 4867 8.011 7.591 8.422 -0.4164 -0.0702 0.0921 16098TIP3 H1 4868 7.928 7.637 8.431 0.6422 1.8237 0.6090 16098TIP3 H2 4869 8.076 7.649 8.462 1.3584 -0.9105 -1.3922 16099TIP3 OH2 4870 0.265 0.956 13.287 -0.1853 0.5346 -0.0652 16099TIP3 H1 4871 0.250 0.875 13.337 -2.2424 0.3339 -0.9081 16099TIP3 H2 4872 0.217 1.023 13.336 -1.5589 0.4874 -1.2838 16100TIP3 OH2 4873 10.772 9.745 11.877 -0.2091 0.4027 -0.4044 16100TIP3 H1 4874 10.713 9.820 11.885 0.5626 1.3835 -3.0591 16100TIP3 H2 4875 10.834 9.756 11.949 -1.6828 0.7694 0.8700 16101TIP3 OH2 4876 3.781 0.308 11.240 -0.6371 -0.0337 -0.0485 16101TIP3 H1 4877 3.713 0.365 11.203 1.2939 2.4789 -0.0143 16101TIP3 H2 4878 3.790 0.336 11.331 0.0873 -0.6832 0.0912 16102TIP3 OH2 4879 7.551 11.368 12.634 -0.0843 -0.8769 0.6893 16102TIP3 H1 4880 7.496 11.299 12.671 -0.8138 -0.8900 -0.3859 16102TIP3 H2 4881 7.595 11.326 12.560 -0.2519 -0.2811 0.2482 16103TIP3 OH2 4882 7.200 2.062 10.563 0.3541 -0.1110 0.0210 16103TIP3 H1 4883 7.127 2.066 10.626 -0.2842 -0.5765 -0.6694 16103TIP3 H2 4884 7.271 2.110 10.606 0.5529 -1.9027 1.8782 16104TIP3 OH2 4885 7.904 7.855 10.212 -0.5403 -0.3267 0.4475 16104TIP3 H1 4886 7.954 7.881 10.134 -1.3939 -3.1094 -1.1785 16104TIP3 H2 4887 7.971 7.839 10.279 0.1751 2.7334 0.6067 16105TIP3 OH2 4888 0.459 10.346 0.616 -0.2752 -0.3857 -0.3356 16105TIP3 H1 4889 0.389 10.395 0.572 0.0904 0.7334 0.2686 16105TIP3 H2 4890 0.502 10.297 0.547 -0.0535 0.9172 -1.1647 16106TIP3 OH2 4891 3.875 10.659 8.843 0.0150 -0.2812 0.7676 16106TIP3 H1 4892 3.837 10.710 8.771 4.6401 0.4531 -1.5471 16106TIP3 H2 4893 3.871 10.568 8.813 -0.3076 -0.2670 0.7671 16107TIP3 OH2 4894 6.881 3.168 13.108 -0.3682 -0.2525 0.5890 16107TIP3 H1 4895 6.855 3.258 13.128 0.2415 -0.1410 0.9348 16107TIP3 H2 4896 6.799 3.120 13.101 -0.6961 0.3020 0.5406 16108TIP3 OH2 4897 2.501 7.810 13.004 -0.0318 0.1186 0.0394 16108TIP3 H1 4898 2.460 7.893 13.029 -0.5339 -0.1367 0.0931 16108TIP3 H2 4899 2.528 7.822 12.913 0.4993 0.5657 0.2566 16109TIP3 OH2 4900 0.714 5.697 9.042 -0.2722 0.1178 -0.0608 16109TIP3 H1 4901 0.709 5.791 9.060 -0.5735 -0.2819 2.1673 16109TIP3 H2 4902 0.638 5.680 8.986 -0.5433 1.0849 -0.0082 16110TIP3 OH2 4903 7.179 0.122 10.671 -0.0981 0.5444 0.1750 16110TIP3 H1 4904 7.090 0.138 10.640 -0.0275 -1.3966 -1.1674 16110TIP3 H2 4905 7.168 0.059 10.742 0.2565 -0.8580 -0.9658 16111TIP3 OH2 4906 6.949 8.087 1.144 -0.0296 -0.3187 -0.0950 16111TIP3 H1 4907 6.995 8.120 1.221 0.1299 1.7686 -1.0025 16111TIP3 H2 4908 6.978 8.145 1.073 0.3684 -2.5818 -1.9051 16112TIP3 OH2 4909 6.261 0.235 11.316 -0.3753 0.1964 -0.0053 16112TIP3 H1 4910 6.313 0.165 11.277 0.7340 1.0205 -0.0346 16112TIP3 H2 4911 6.238 0.203 11.403 -1.0279 -0.7517 -0.5048 16113TIP3 OH2 4912 2.506 3.879 1.478 -0.0775 -0.7195 0.2606 16113TIP3 H1 4913 2.507 3.956 1.534 -0.4507 -0.4258 -0.1289 16113TIP3 H2 4914 2.593 3.877 1.438 -0.5712 0.4069 -0.9338 16114TIP3 OH2 4915 5.758 7.908 12.186 -0.3286 0.3755 -0.0045 16114TIP3 H1 4916 5.783 7.905 12.279 0.0046 -1.5382 -0.1117 16114TIP3 H2 4917 5.700 7.984 12.179 -0.5074 0.4535 1.8170 16115TIP3 OH2 4918 3.258 10.046 10.179 -0.4387 0.0756 0.8145 16115TIP3 H1 4919 3.324 10.090 10.232 0.0668 0.0362 0.2301 16115TIP3 H2 4920 3.273 9.952 10.195 -0.4519 0.0718 0.8020 16116TIP3 OH2 4921 8.763 9.731 10.179 0.5594 -0.4598 0.4381 16116TIP3 H1 4922 8.843 9.691 10.145 -0.2697 -0.4401 -1.6396 16116TIP3 H2 4923 8.754 9.812 10.130 -1.6814 -1.3262 -0.7018 16117TIP3 OH2 4924 8.057 1.029 8.647 0.6247 -0.1030 0.4156 16117TIP3 H1 4925 8.152 1.030 8.642 0.6510 -1.5127 0.0800 16117TIP3 H2 4926 8.030 0.972 8.574 -0.3969 -0.6892 1.2206 16118TIP3 OH2 4927 10.518 10.323 13.021 -0.2421 -0.0103 0.1908 16118TIP3 H1 4928 10.518 10.261 13.094 -0.3336 0.3106 0.4660 16118TIP3 H2 4929 10.470 10.399 13.054 -1.1362 -0.2438 -0.5258 16119TIP3 OH2 4930 5.923 11.297 10.230 -0.6905 -0.0202 -0.2368 16119TIP3 H1 4931 5.931 11.292 10.134 2.4214 0.9261 -0.1278 16119TIP3 H2 4932 5.913 11.390 10.248 -0.6392 -0.1368 0.3943 16120TIP3 OH2 4933 0.226 3.158 10.206 0.4170 0.5408 0.1358 16120TIP3 H1 4934 0.307 3.150 10.156 -0.3976 -0.2824 -1.1064 16120TIP3 H2 4935 0.163 3.195 10.145 -0.2009 1.0243 1.0379 16121TIP3 OH2 4936 10.860 8.630 0.918 -0.1795 -0.2206 -0.4478 16121TIP3 H1 4937 10.805 8.698 0.958 1.6044 -0.2527 2.3762 16121TIP3 H2 4938 10.943 8.675 0.900 1.4010 -1.6783 2.4208 16122TIP3 OH2 4939 0.671 0.052 8.573 -0.4319 -0.4035 -0.7112 16122TIP3 H1 4940 0.642 -0.034 8.542 0.3174 -0.6163 -0.8516 16122TIP3 H2 4941 0.716 0.091 8.498 2.3047 -1.3333 0.2879 16123TIP3 OH2 4942 1.835 6.303 4.185 -0.1767 0.5762 0.1106 16123TIP3 H1 4943 1.897 6.360 4.141 -1.0130 0.2824 -1.5121 16123TIP3 H2 4944 1.761 6.361 4.207 -0.1935 0.5134 0.2233 16124TIP3 OH2 4945 5.649 2.438 12.583 -0.1766 -0.0660 0.4523 16124TIP3 H1 4946 5.649 2.401 12.495 2.0235 0.5004 0.1397 16124TIP3 H2 4947 5.641 2.532 12.569 0.4944 0.0532 0.8039 16125TIP3 OH2 4948 6.556 6.439 3.323 0.3904 0.3979 -0.0166 16125TIP3 H1 4949 6.600 6.475 3.400 -2.1275 -2.8293 3.2769 16125TIP3 H2 4950 6.617 6.373 3.290 0.4191 -0.0532 0.9043 16126TIP3 OH2 4951 6.770 10.019 8.317 -0.0251 0.4900 0.2808 16126TIP3 H1 4952 6.722 9.943 8.351 0.3596 0.6386 1.1595 16126TIP3 H2 4953 6.706 10.089 8.315 -0.0516 0.4805 0.7082 16127TIP3 OH2 4954 1.378 1.398 11.117 -0.1278 0.0333 -0.2401 16127TIP3 H1 4955 1.292 1.414 11.079 0.0700 -0.3960 -0.8801 16127TIP3 H2 4956 1.436 1.459 11.072 0.0724 -0.3496 -0.5103 16128TIP3 OH2 4957 11.325 0.336 9.350 0.3608 0.0955 -0.4143 16128TIP3 H1 4958 11.368 0.385 9.420 -0.6423 -1.9901 1.8134 16128TIP3 H2 4959 11.387 0.268 9.327 -0.2706 -0.7398 0.2751 16129TIP3 OH2 4960 5.545 6.523 1.826 -0.1868 0.1234 0.3522 16129TIP3 H1 4961 5.505 6.487 1.905 1.0235 -0.8759 0.5291 16129TIP3 H2 4962 5.483 6.501 1.756 0.0888 -1.5167 0.6010 16130TIP3 OH2 4963 11.431 7.121 2.017 0.2423 0.9268 0.1529 16130TIP3 H1 4964 11.336 7.135 2.026 0.1202 0.5314 -0.4906 16130TIP3 H2 4965 11.453 7.160 1.932 0.8774 2.0947 0.8334 16131TIP3 OH2 4966 9.074 3.944 13.463 -0.2693 -0.1399 -0.1495 16131TIP3 H1 4967 9.101 3.964 13.373 0.3216 0.2608 0.1091 16131TIP3 H2 4968 9.053 4.029 13.501 2.0781 0.0672 0.9035 16132TIP3 OH2 4969 1.479 3.613 12.200 -0.4106 0.2578 0.0209 16132TIP3 H1 4970 1.557 3.640 12.151 0.3010 2.1246 2.0243 16132TIP3 H2 4971 1.494 3.520 12.218 0.8739 0.3301 -0.5427 16133TIP3 OH2 4972 6.710 7.209 0.341 0.5512 0.1107 -0.4786 16133TIP3 H1 4973 6.738 7.281 0.397 -0.5232 -0.0439 0.2854 16133TIP3 H2 4974 6.622 7.187 0.372 0.0591 -0.2004 -2.0188 16134TIP3 OH2 4975 6.149 7.833 10.145 0.0302 0.0037 0.1853 16134TIP3 H1 4976 6.135 7.738 10.146 0.0601 0.0007 0.2756 16134TIP3 H2 4977 6.087 7.865 10.080 0.2841 -0.1233 -0.1248 16135TIP3 OH2 4978 0.802 6.657 0.607 0.1609 0.0567 0.4722 16135TIP3 H1 4979 0.746 6.704 0.545 1.8485 0.9390 -0.4455 16135TIP3 H2 4980 0.827 6.577 0.561 4.3353 2.2991 -1.6867 16136TIP3 OH2 4981 4.838 7.097 0.219 0.3138 -0.6281 -0.2770 16136TIP3 H1 4982 4.747 7.124 0.208 0.3558 -1.1149 -2.2772 16136TIP3 H2 4983 4.838 7.003 0.199 1.3889 -0.4445 -1.2717 16137TIP3 OH2 4984 8.407 10.802 2.626 0.4147 0.0724 -0.0858 16137TIP3 H1 4985 8.408 10.840 2.538 -2.0974 -2.6334 -1.4868 16137TIP3 H2 4986 8.470 10.730 2.622 0.4598 0.0800 0.4235 16138TIP3 OH2 4987 7.148 2.863 10.370 0.2009 0.1710 -0.0923 16138TIP3 H1 4988 7.130 2.953 10.397 -2.0152 -0.1152 -0.4231 16138TIP3 H2 4989 7.181 2.820 10.449 -0.4955 0.8242 0.5640 16139TIP3 OH2 4990 9.555 1.894 1.991 -0.1883 0.1032 -0.0362 16139TIP3 H1 4991 9.519 1.805 1.989 -1.7191 0.6659 0.7539 16139TIP3 H2 4992 9.545 1.922 2.082 0.2793 1.0904 -0.2749 16140TIP3 OH2 4993 4.748 0.017 12.920 -0.0783 0.1445 -0.5585 16140TIP3 H1 4994 4.806 0.093 12.911 2.0423 -1.4439 -1.0209 16140TIP3 H2 4995 4.697 0.016 12.840 1.3882 -0.0768 -1.5298 16141TIP3 OH2 4996 8.297 10.810 12.380 -0.0015 -0.3761 -0.1063 16141TIP3 H1 4997 8.284 10.875 12.311 0.7985 0.1279 0.2066 16141TIP3 H2 4998 8.391 10.812 12.397 -0.0898 -1.0275 0.4874 16142TIP3 OH2 4999 3.015 4.392 12.514 -0.4754 -0.2587 -0.5709 16142TIP3 H1 5000 3.052 4.330 12.452 -0.3645 -0.5114 -0.2556 16142TIP3 H2 5001 3.089 4.448 12.539 -0.4074 -0.4673 -0.2975 16143TIP3 OH2 5002 10.051 10.590 4.425 0.6550 -0.5287 -0.5530 16143TIP3 H1 5003 10.033 10.583 4.518 -0.6947 -0.4108 -0.7879 16143TIP3 H2 5004 10.012 10.673 4.399 2.5808 0.3267 -0.9043 16144TIP3 OH2 5005 10.175 7.532 11.950 0.0377 0.5139 -0.3738 16144TIP3 H1 5006 10.176 7.444 11.989 0.3792 1.1611 1.1318 16144TIP3 H2 5007 10.088 7.539 11.910 1.3843 -2.0451 -4.2732 16145TIP3 OH2 5008 11.211 4.786 10.702 -0.0950 -0.0833 -0.1813 16145TIP3 H1 5009 11.117 4.803 10.703 -0.0056 0.4652 -0.7375 16145TIP3 H2 5010 11.242 4.815 10.788 -0.2077 1.1134 -0.5268 16146TIP3 OH2 5011 10.914 4.190 12.942 -0.0226 -0.5923 0.0893 16146TIP3 H1 5012 10.965 4.131 12.999 -0.3286 -1.9347 -0.9766 16146TIP3 H2 5013 10.837 4.139 12.918 0.3504 -0.2693 -1.9388 16147TIP3 OH2 5014 5.482 8.621 2.821 0.3380 -0.0580 -0.8332 16147TIP3 H1 5015 5.574 8.648 2.828 0.0993 0.8196 -1.0048 16147TIP3 H2 5016 5.486 8.525 2.820 1.0870 -0.1264 1.5543 16148TIP3 OH2 5017 5.014 1.057 3.590 0.5499 0.1265 0.4226 16148TIP3 H1 5018 5.103 1.085 3.567 0.1385 0.5208 -0.7634 16148TIP3 H2 5019 4.964 1.138 3.595 -0.2590 -0.2147 -1.2816 16149TIP3 OH2 5020 4.679 8.226 4.156 -0.4463 0.4310 0.5452 16149TIP3 H1 5021 4.630 8.222 4.074 1.6200 -0.5055 -0.7017 16149TIP3 H2 5022 4.623 8.180 4.219 -1.6284 0.3165 -0.5442 16150TIP3 OH2 5023 8.424 8.040 9.571 0.1898 -0.0863 -0.0825 16150TIP3 H1 5024 8.374 7.959 9.560 -0.1121 -0.0398 0.8337 16150TIP3 H2 5025 8.432 8.050 9.666 0.3852 0.8627 -0.1899 16151TIP3 OH2 5026 7.816 3.710 0.856 0.4695 -0.5916 -0.3209 16151TIP3 H1 5027 7.791 3.640 0.915 0.2211 0.8793 1.3889 16151TIP3 H2 5028 7.885 3.757 0.902 -0.5745 1.3305 -0.6190 16152TIP3 OH2 5029 4.462 8.024 10.500 -0.1437 0.3050 0.7393 16152TIP3 H1 5030 4.462 7.980 10.415 -0.6268 -1.1651 1.4672 16152TIP3 H2 5031 4.552 8.053 10.512 -0.0779 0.5637 -0.2863 16153TIP3 OH2 5032 8.950 10.973 11.127 0.5189 0.8689 0.2206 16153TIP3 H1 5033 8.955 11.033 11.052 2.1318 -0.0462 -0.4723 16153TIP3 H2 5034 8.973 11.027 11.203 0.3961 1.4754 -0.1689 16154TIP3 OH2 5035 11.630 2.588 12.606 0.0099 -0.9084 -0.1410 16154TIP3 H1 5036 11.593 2.633 12.530 -0.2552 -1.2786 -0.2328 16154TIP3 H2 5037 11.641 2.497 12.578 0.8848 -0.8279 -0.0732 16155TIP3 OH2 5038 7.705 7.087 10.809 -0.4703 0.3900 0.5208 16155TIP3 H1 5039 7.611 7.073 10.821 -0.2586 -0.6475 1.1289 16155TIP3 H2 5040 7.744 7.054 10.890 0.4849 -0.1145 -0.1348 16156TIP3 OH2 5041 3.106 7.230 12.024 -0.4561 -0.3038 -0.8043 16156TIP3 H1 5042 3.115 7.173 11.948 -0.9018 -2.7818 0.8764 16156TIP3 H2 5043 3.013 7.253 12.026 -0.2564 0.6099 -1.5439 16157TIP3 OH2 5044 5.001 5.846 4.095 0.2292 -0.1556 -0.3064 16157TIP3 H1 5045 4.907 5.833 4.082 0.4360 -2.0713 -0.1752 16157TIP3 H2 5046 5.007 5.920 4.155 -1.0987 1.3253 -1.8757 16158TIP3 OH2 5047 0.254 10.756 12.412 0.0257 0.0385 -0.3268 16158TIP3 H1 5048 0.283 10.750 12.321 -0.4688 -2.6617 -0.3833 16158TIP3 H2 5049 0.266 10.668 12.447 -0.0134 0.9540 2.1842 16159TIP3 OH2 5050 0.704 1.915 8.986 -0.2258 -0.0933 -0.1456 16159TIP3 H1 5051 0.771 1.948 8.926 -1.8435 0.0612 -2.0058 16159TIP3 H2 5052 0.624 1.915 8.933 -1.7548 0.0012 2.0495 16160TIP3 OH2 5053 11.058 5.955 3.358 0.1169 0.4093 0.0254 16160TIP3 H1 5054 10.963 5.961 3.365 0.0308 -0.9915 0.3586 16160TIP3 H2 5055 11.078 5.865 3.386 1.2810 -0.1701 -2.4078 16161TIP3 OH2 5056 7.433 5.856 3.418 0.5515 -0.3451 -0.2205 16161TIP3 H1 5057 7.348 5.828 3.454 -0.3378 -0.1385 -2.0424 16161TIP3 H2 5058 7.490 5.861 3.494 -1.5803 1.5052 1.4129 16162TIP3 OH2 5059 9.145 6.886 10.141 0.6794 -0.0974 -0.5241 16162TIP3 H1 5060 9.233 6.907 10.172 0.0205 -0.6935 1.9438 16162TIP3 H2 5061 9.140 6.791 10.144 -0.1424 -0.0545 -0.3338 16163TIP3 OH2 5062 0.452 6.001 9.645 0.3565 0.3911 -0.0713 16163TIP3 H1 5063 0.432 5.917 9.604 1.0724 -1.0239 2.2552 16163TIP3 H2 5064 0.466 5.980 9.737 -0.1982 3.2145 0.7563 16164TIP3 OH2 5065 5.645 5.529 9.784 0.4657 0.3843 -0.2317 16164TIP3 H1 5066 5.574 5.469 9.762 1.5645 -0.2573 -2.2983 16164TIP3 H2 5067 5.673 5.502 9.871 1.3099 -2.6059 -1.2923 16165TIP3 OH2 5068 10.327 8.981 9.308 -0.0838 0.3610 -0.1427 16165TIP3 H1 5069 10.383 9.013 9.379 0.8702 -0.0998 -0.6562 16165TIP3 H2 5070 10.364 9.020 9.229 -0.2335 -0.2812 -0.5378 16166TIP3 OH2 5071 7.347 9.327 11.534 0.1105 -0.2560 0.2457 16166TIP3 H1 5072 7.382 9.416 11.534 -0.2202 -0.0620 2.3995 16166TIP3 H2 5073 7.258 9.336 11.499 0.4644 0.0564 -0.5993 16167TIP3 OH2 5074 10.317 7.987 12.416 0.3171 0.2075 0.0075 16167TIP3 H1 5075 10.289 7.897 12.402 0.6216 -0.0475 0.9207 16167TIP3 H2 5076 10.356 7.986 12.504 -1.2597 1.5910 0.7885 16168TIP3 OH2 5077 5.034 8.297 11.935 -0.0388 0.4473 -0.2850 16168TIP3 H1 5078 4.961 8.236 11.931 -0.2567 0.6931 -0.0779 16168TIP3 H2 5079 4.995 8.379 11.965 0.3734 0.4984 0.1142 16169TIP3 OH2 5080 4.061 4.658 9.081 0.2042 -0.3676 0.1263 16169TIP3 H1 5081 4.154 4.655 9.105 -0.2527 -0.6008 2.0543 16169TIP3 H2 5082 4.037 4.750 9.091 -0.3200 -0.6773 2.0905 16170TIP3 OH2 5083 1.172 8.700 12.838 0.3609 0.4153 0.8177 16170TIP3 H1 5084 1.179 8.739 12.752 -1.1296 -0.0153 0.4669 16170TIP3 H2 5085 1.092 8.737 12.876 -0.0569 -0.8164 1.2253 16171TIP3 OH2 5086 10.820 10.004 3.004 -0.0429 -0.4917 -0.3765 16171TIP3 H1 5087 10.851 9.947 2.934 -1.5585 -3.9162 1.5038 16171TIP3 H2 5088 10.893 10.008 3.066 -0.0138 -0.5343 -0.4085 16172TIP3 OH2 5089 9.703 5.775 13.573 -0.2484 0.0325 0.0859 16172TIP3 H1 5090 9.729 5.723 13.497 -0.5209 -0.4619 0.3175 16172TIP3 H2 5091 9.727 5.865 13.551 -0.1072 -0.1393 -0.4819 16173TIP3 OH2 5092 5.380 7.582 3.554 0.8891 0.1119 0.4315 16173TIP3 H1 5093 5.423 7.568 3.470 0.2502 2.3828 -0.3428 16173TIP3 H2 5094 5.289 7.555 3.540 0.6848 0.8695 0.2429 16174TIP3 OH2 5095 11.051 7.739 9.525 0.1077 0.0738 -0.1512 16174TIP3 H1 5096 11.030 7.697 9.442 -0.4930 0.0037 0.0346 16174TIP3 H2 5097 10.981 7.802 9.540 -0.8876 -1.3022 1.2555 16175TIP3 OH2 5098 7.340 8.098 11.132 -0.2085 -0.1265 0.2703 16175TIP3 H1 5099 7.286 8.095 11.053 -1.1782 -0.9768 0.9362 16175TIP3 H2 5100 7.294 8.042 11.194 1.2039 -0.4984 1.0290 16176TIP3 OH2 5101 7.666 3.106 0.510 0.4169 0.3761 -0.4032 16176TIP3 H1 5102 7.726 3.033 0.519 1.1348 0.7006 -2.1172 16176TIP3 H2 5103 7.712 3.180 0.551 0.0499 0.0705 0.5831 16177TIP3 OH2 5104 8.240 5.551 0.662 0.2001 -0.0356 -0.5970 16177TIP3 H1 5105 8.280 5.594 0.587 0.3705 1.0194 0.0755 16177TIP3 H2 5106 8.179 5.616 0.697 -0.8430 -0.9984 -0.5966 16178TIP3 OH2 5107 5.692 5.762 9.222 0.3968 0.1701 -0.6083 16178TIP3 H1 5108 5.750 5.814 9.277 -0.0588 -0.4444 0.4805 16178TIP3 H2 5109 5.743 5.684 9.201 0.3835 0.1647 -0.6204 16179TIP3 OH2 5110 0.422 2.009 12.473 0.7482 -0.2581 -0.0602 16179TIP3 H1 5111 0.419 2.034 12.381 2.0997 0.0169 -0.0558 16179TIP3 H2 5112 0.363 1.934 12.479 -0.9227 0.9405 -0.7161 16180TIP3 OH2 5113 7.963 8.324 0.179 0.2986 0.5279 0.0763 16180TIP3 H1 5114 7.900 8.357 0.115 -0.6000 -1.8435 -0.4019 16180TIP3 H2 5115 8.047 8.356 0.149 -0.1712 -0.0216 -2.0146 16181TIP3 OH2 5116 0.870 0.099 3.746 -0.1551 0.0328 -0.3546 16181TIP3 H1 5117 0.890 0.161 3.816 0.7272 -1.4958 0.8060 16181TIP3 H2 5118 0.952 0.088 3.698 -0.7287 0.9963 -1.6332 16182TIP3 OH2 5119 11.656 5.946 11.182 0.1682 0.2594 0.0328 16182TIP3 H1 5120 11.645 5.851 11.189 -1.5371 0.5092 1.1611 16182TIP3 H2 5121 11.577 5.977 11.137 0.5873 1.1871 -0.0979 16183TIP3 OH2 5122 5.043 3.927 10.218 -0.1364 0.3895 -0.0120 16183TIP3 H1 5123 4.955 3.911 10.252 0.0031 -1.1123 -0.2680 16183TIP3 H2 5124 5.100 3.923 10.295 -0.2875 1.4551 0.1673 16184TIP3 OH2 5125 4.760 1.068 9.146 -0.2542 -0.4125 -0.6750 16184TIP3 H1 5126 4.730 0.991 9.196 0.3462 0.0034 0.3718 16184TIP3 H2 5127 4.856 1.062 9.149 -0.1756 0.8884 0.2825 16185TIP3 OH2 5128 10.969 9.597 10.031 -0.7744 0.3183 0.1570 16185TIP3 H1 5129 10.957 9.505 10.006 0.3441 -0.7374 3.0893 16185TIP3 H2 5130 10.881 9.629 10.050 -1.0335 -0.6922 0.7234 16186TIP3 OH2 5131 7.469 4.087 3.594 0.4230 -0.1767 0.1519 16186TIP3 H1 5132 7.425 4.120 3.673 0.9180 0.3278 0.2223 16186TIP3 H2 5133 7.560 4.074 3.621 0.1528 -2.1031 0.2655 16187TIP3 OH2 5134 2.433 8.373 12.078 -0.0591 -0.4386 0.2044 16187TIP3 H1 5135 2.520 8.344 12.107 0.5262 -0.0978 -1.1139 16187TIP3 H2 5136 2.373 8.336 12.142 0.9229 -2.0717 0.2512 16188TIP3 OH2 5137 8.234 2.275 12.208 0.4495 0.2655 -0.5523 16188TIP3 H1 5138 8.140 2.286 12.196 0.4892 2.2065 0.4550 16188TIP3 H2 5139 8.273 2.329 12.140 0.8162 0.1408 -0.4442 16189TIP3 OH2 5140 5.910 8.827 8.640 -0.1453 -0.2289 -0.4855 16189TIP3 H1 5141 5.947 8.915 8.635 0.9785 -0.7058 -1.0083 16189TIP3 H2 5142 5.986 8.770 8.648 -0.9115 -1.0748 1.2171 16190TIP3 OH2 5143 5.579 10.878 2.957 0.5189 0.1675 -0.2577 16190TIP3 H1 5144 5.553 10.866 3.048 3.1830 -0.3663 0.5158 16190TIP3 H2 5145 5.656 10.823 2.946 1.4455 1.7313 -2.2930 16191TIP3 OH2 5146 2.136 8.729 9.193 -0.0983 -0.1212 0.0214 16191TIP3 H1 5147 2.128 8.782 9.114 -0.4084 1.1136 0.8519 16191TIP3 H2 5148 2.229 8.706 9.197 0.2249 1.1259 0.1093 16192TIP3 OH2 5149 2.049 8.130 9.939 0.2024 -0.2368 -0.2731 16192TIP3 H1 5150 2.121 8.088 9.986 0.6094 -0.0183 -0.6947 16192TIP3 H2 5151 1.970 8.100 9.985 0.5584 -0.4650 0.2014 16193TIP3 OH2 5152 5.877 3.560 10.344 0.0884 -0.1819 0.5945 16193TIP3 H1 5153 5.825 3.579 10.266 0.2989 -0.0848 0.4770 16193TIP3 H2 5154 5.830 3.488 10.387 -0.7825 0.6792 1.1180 16194TIP3 OH2 5155 7.750 9.644 0.978 -0.0445 0.3920 0.4708 16194TIP3 H1 5156 7.816 9.591 1.022 -0.0585 -1.0918 -1.1938 16194TIP3 H2 5157 7.799 9.700 0.918 -0.2372 -2.9926 -3.2238 16195TIP3 OH2 5158 9.738 11.299 10.519 0.0866 -0.2603 -0.4496 16195TIP3 H1 5159 9.796 11.235 10.561 1.0788 1.1061 0.3552 16195TIP3 H2 5160 9.691 11.249 10.453 -1.4339 -2.5071 2.1234 16196TIP3 OH2 5161 3.402 1.412 1.789 -0.4648 0.3858 0.3466 16196TIP3 H1 5162 3.344 1.454 1.725 0.6242 0.7536 -0.4376 16196TIP3 H2 5163 3.351 1.339 1.824 -0.6608 -0.6869 -1.9495 16197TIP3 OH2 5164 10.405 8.633 4.018 -0.6242 -0.0908 -0.0794 16197TIP3 H1 5165 10.332 8.695 4.020 -0.9975 -0.5371 1.4026 16197TIP3 H2 5166 10.378 8.561 4.076 0.5035 -0.8234 -0.4221 16198TIP3 OH2 5167 4.304 0.963 8.612 0.1217 0.9042 0.2724 16198TIP3 H1 5168 4.382 0.998 8.655 0.1784 -0.5591 1.4372 16198TIP3 H2 5169 4.270 0.897 8.672 -0.2265 -0.7204 -1.5771 16199TIP3 OH2 5170 8.612 7.106 13.382 -0.2496 0.0445 0.0986 16199TIP3 H1 5171 8.671 7.040 13.344 2.0054 0.8412 1.9539 16199TIP3 H2 5172 8.656 7.190 13.366 -2.7192 1.1337 -1.5982 16200TIP3 OH2 5173 2.247 8.261 10.953 -0.2035 0.6522 -0.6203 16200TIP3 H1 5174 2.292 8.343 10.933 -0.7092 0.5367 -2.4020 16200TIP3 H2 5175 2.170 8.262 10.897 -2.2447 0.6095 1.9749 16201TIP3 OH2 5176 4.178 10.304 4.282 0.4481 0.2032 0.1152 16201TIP3 H1 5177 4.138 10.222 4.311 3.9760 -1.8818 -0.3244 16201TIP3 H2 5178 4.161 10.307 4.188 -0.5945 0.6240 0.2943 16202TIP3 OH2 5179 3.670 10.760 2.396 -0.0381 0.1958 -0.0953 16202TIP3 H1 5180 3.628 10.710 2.326 -2.1165 2.2447 -0.4328 16202TIP3 H2 5181 3.739 10.810 2.352 -1.6306 1.8188 -0.8298 16203TIP3 OH2 5182 11.085 8.604 8.274 -0.1602 -0.2994 0.2529 16203TIP3 H1 5183 11.021 8.572 8.210 0.5605 0.2495 -0.7830 16203TIP3 H2 5184 11.037 8.609 8.356 -2.3405 2.8231 -1.0023 16204TIP3 OH2 5185 7.346 0.481 11.248 -0.6697 -0.0880 -0.2347 16204TIP3 H1 5186 7.366 0.419 11.178 -0.0480 2.0219 -2.0897 16204TIP3 H2 5187 7.306 0.555 11.202 -2.5709 0.3752 2.0292 16205TIP3 OH2 5188 5.678 2.555 10.913 0.0542 -0.0394 0.8545 16205TIP3 H1 5189 5.654 2.586 11.000 0.5407 -0.5200 1.1674 16205TIP3 H2 5190 5.698 2.462 10.925 -0.1696 -0.1798 0.1733 16206TIP3 OH2 5191 0.329 8.717 9.257 -0.1509 -0.2183 -0.2107 16206TIP3 H1 5192 0.420 8.745 9.245 -0.1940 0.0073 -0.0252 16206TIP3 H2 5193 0.277 8.793 9.229 -0.3469 -1.0753 -2.4005 16207TIP3 OH2 5194 8.413 3.526 3.460 -0.0690 0.0476 -0.1779 16207TIP3 H1 5195 8.360 3.458 3.502 0.6150 -0.7726 -0.6058 16207TIP3 H2 5196 8.472 3.477 3.402 2.0977 0.7824 1.2744 16208TIP3 OH2 5197 8.733 11.575 10.327 0.0339 1.2629 -0.6462 16208TIP3 H1 5198 8.696 11.563 10.239 1.6300 -0.9958 -1.0936 16208TIP3 H2 5199 8.820 11.611 10.313 1.1899 -1.1485 -0.2393 16209TIP3 OH2 5200 5.235 1.360 12.286 0.2749 -0.0331 0.0559 16209TIP3 H1 5201 5.253 1.268 12.265 -0.3842 0.1405 -1.3767 16209TIP3 H2 5202 5.241 1.405 12.202 0.5100 1.2351 0.7336 16210TIP3 OH2 5203 5.154 11.342 4.487 0.0959 0.3235 0.1404 16210TIP3 H1 5204 5.180 11.296 4.408 1.9189 -0.9955 1.4153 16210TIP3 H2 5205 5.184 11.432 4.473 1.7409 -0.2300 -0.1138 16211TIP3 OH2 5206 11.249 10.211 12.347 0.2483 -0.3274 -0.7667 16211TIP3 H1 5207 11.331 10.257 12.332 0.2612 0.2632 0.9157 16211TIP3 H2 5208 11.274 10.128 12.388 0.0217 -0.2760 -0.5205 16212TIP3 OH2 5209 8.850 0.610 11.018 -0.4607 -0.5213 0.1696 16212TIP3 H1 5210 8.780 0.665 11.052 -0.2320 0.2829 -0.6238 16212TIP3 H2 5211 8.902 0.588 11.096 -1.3839 -0.8364 0.7072 16213TIP3 OH2 5212 6.889 11.274 9.248 -0.0668 0.1004 0.0816 16213TIP3 H1 5213 6.980 11.291 9.222 0.0306 -1.6410 -0.9039 16213TIP3 H2 5214 6.890 11.277 9.344 0.4244 2.7399 0.0683 16214TIP3 OH2 5215 10.837 5.678 9.320 0.0782 -0.6368 -0.5946 16214TIP3 H1 5216 10.855 5.641 9.234 -3.3506 -0.9025 -1.3737 16214TIP3 H2 5217 10.741 5.671 9.329 0.0803 1.3262 2.3520 16215TIP3 OH2 5218 11.209 10.748 10.229 -0.5986 -1.0231 0.5478 16215TIP3 H1 5219 11.183 10.777 10.316 -0.0584 -2.3640 1.1894 16215TIP3 H2 5220 11.285 10.691 10.245 0.4371 -0.1331 -0.9317 16216TIP3 OH2 5221 3.717 9.395 9.864 0.5658 -0.2569 0.4649 16216TIP3 H1 5222 3.660 9.328 9.901 -0.4668 1.2902 1.8180 16216TIP3 H2 5223 3.704 9.472 9.920 0.3555 1.6408 -1.9930 16217TIP3 OH2 5224 10.747 10.291 12.013 -0.1848 0.2850 -0.0054 16217TIP3 H1 5225 10.699 10.327 11.938 -1.8928 0.3831 1.0839 16217TIP3 H2 5226 10.819 10.242 11.974 -2.1873 -1.3966 -1.8585 16218TIP3 OH2 5227 9.101 4.857 0.277 0.1960 -0.2110 -0.4116 16218TIP3 H1 5228 9.101 4.762 0.273 -0.0340 -0.2518 0.3225 16218TIP3 H2 5229 9.075 4.877 0.367 -0.0324 0.5463 -0.6372 16219TIP3 OH2 5230 6.904 8.534 1.751 -0.4619 -0.2569 -0.3156 16219TIP3 H1 5231 6.949 8.510 1.670 2.5121 -1.0701 1.3838 16219TIP3 H2 5232 6.815 8.556 1.724 -0.1934 -2.3369 -3.5216 16220TIP3 OH2 5233 0.431 6.022 4.240 0.3908 0.0138 0.0162 16220TIP3 H1 5234 0.433 5.968 4.319 0.0884 0.3106 0.2312 16220TIP3 H2 5235 0.342 6.014 4.207 0.4816 -0.0093 -0.2268 16221TIP3 OH2 5236 0.170 7.318 9.087 -0.4113 0.3199 -1.1745 16221TIP3 H1 5237 0.198 7.408 9.071 3.1733 -0.4974 -0.3097 16221TIP3 H2 5238 0.186 7.304 9.180 1.2417 -1.8106 -1.7004 16222TIP3 OH2 5239 2.617 4.803 11.457 0.0566 0.0172 0.0591 16222TIP3 H1 5240 2.573 4.860 11.519 -0.7003 -0.4355 -0.0420 16222TIP3 H2 5241 2.695 4.773 11.502 -0.0157 0.4143 0.4484 16223TIP3 OH2 5242 6.934 1.544 12.358 -0.1356 -0.6366 -0.7426 16223TIP3 H1 5243 6.964 1.570 12.271 -1.0574 -1.8521 -1.4622 16223TIP3 H2 5244 6.846 1.580 12.365 0.7863 1.4888 0.6830 16224TIP3 OH2 5245 8.756 5.849 11.027 0.4039 -0.2298 -0.0919 16224TIP3 H1 5246 8.833 5.872 11.079 -1.4847 1.6697 2.0551 16224TIP3 H2 5247 8.756 5.912 10.955 1.1970 -0.6955 -0.5159 16225TIP3 OH2 5248 10.844 2.940 11.250 -0.6090 0.4548 0.3783 16225TIP3 H1 5249 10.901 2.870 11.282 -0.0535 1.2331 1.1473 16225TIP3 H2 5250 10.861 3.013 11.310 -0.4069 1.5901 -1.0228 16226TIP3 OH2 5251 6.509 10.825 11.336 -0.1994 -0.2869 -0.1381 16226TIP3 H1 5252 6.467 10.900 11.377 -0.3982 -0.6665 0.3548 16226TIP3 H2 5253 6.526 10.854 11.246 -0.2311 0.3610 0.0576 16227TIP3 OH2 5254 2.638 10.323 9.427 -0.0697 -0.0680 0.1770 16227TIP3 H1 5255 2.716 10.355 9.473 -0.5347 -0.0632 0.9808 16227TIP3 H2 5256 2.633 10.376 9.348 1.8596 -1.4024 -0.9082 16228TIP3 OH2 5257 11.075 10.258 12.889 -0.0576 -0.0851 -0.0331 16228TIP3 H1 5258 11.140 10.297 12.832 1.6669 -0.2182 1.7510 16228TIP3 H2 5259 11.038 10.331 12.938 -0.5707 -0.1245 -0.3525 16229TIP3 OH2 5260 11.362 9.844 10.057 0.7015 -0.3175 -0.5685 16229TIP3 H1 5261 11.297 9.801 10.002 -0.2566 0.4714 -0.0769 16229TIP3 H2 5262 11.446 9.812 10.024 0.2636 1.0303 -3.3391 16230TIP3 OH2 5263 6.779 6.781 9.906 -0.3215 -0.9974 0.5174 16230TIP3 H1 5264 6.708 6.762 9.967 -0.7700 -0.2515 0.2365 16230TIP3 H2 5265 6.806 6.870 9.927 -1.5452 -0.0978 -1.3542 16231TIP3 OH2 5266 2.918 2.458 12.424 -0.3528 0.1288 0.1558 16231TIP3 H1 5267 2.891 2.408 12.501 0.7983 0.0474 0.5179 16231TIP3 H2 5268 3.010 2.437 12.413 -0.1245 1.3443 -0.3341 16232TIP3 OH2 5269 8.834 9.791 3.792 -0.1643 -0.1198 0.5904 16232TIP3 H1 5270 8.782 9.757 3.864 0.7429 -1.0389 0.8263 16232TIP3 H2 5271 8.924 9.766 3.812 0.2334 0.4356 -0.3832 16233TIP3 OH2 5272 3.972 10.522 10.785 0.2362 -0.2912 -0.1957 16233TIP3 H1 5273 3.899 10.512 10.723 1.2511 0.3777 -1.5744 16233TIP3 H2 5274 3.931 10.544 10.868 -1.1482 -0.1441 -0.8927 16234TIP3 OH2 5275 0.027 6.837 10.257 0.2053 -0.0898 -0.8681 16234TIP3 H1 5276 0.104 6.824 10.203 -0.0294 0.6798 -1.4014 16234TIP3 H2 5277 -0.038 6.874 10.198 -0.0228 0.8705 -0.0506 16235TIP3 OH2 5278 0.663 2.724 12.621 0.2675 -0.0638 0.5644 16235TIP3 H1 5279 0.584 2.772 12.596 -1.4559 -2.7816 0.3516 16235TIP3 H2 5280 0.656 2.715 12.716 0.6510 0.2230 0.6204 16236TIP3 OH2 5281 0.991 2.116 13.599 0.1162 -0.2844 -0.3212 16236TIP3 H1 5282 1.012 2.127 13.507 -2.5904 -1.4851 -1.1853 16236TIP3 H2 5283 0.992 2.021 13.613 1.1617 -0.1089 1.1168 16237TIP3 OH2 5284 3.378 9.645 8.730 -0.1848 -0.1341 0.0123 16237TIP3 H1 5285 3.464 9.635 8.690 -0.0180 -0.4145 0.4316 16237TIP3 H2 5286 3.395 9.640 8.824 -0.5452 0.7071 0.1259 16238TIP3 OH2 5287 0.786 4.035 9.449 0.6238 -0.0880 0.0956 16238TIP3 H1 5288 0.858 3.999 9.501 0.9112 -0.1006 -0.3081 16238TIP3 H2 5289 0.805 4.008 9.360 1.2877 1.7424 -0.3670 16239TIP3 OH2 5290 5.606 7.595 10.168 -0.3627 0.1684 -0.3702 16239TIP3 H1 5291 5.551 7.638 10.232 -0.2790 2.9780 -2.0082 16239TIP3 H2 5292 5.547 7.540 10.117 -0.7341 -0.6044 0.8505 16240TIP3 OH2 5293 11.000 6.938 12.391 0.0186 -0.0356 0.0450 16240TIP3 H1 5294 11.070 6.980 12.341 0.5554 0.0286 0.8341 16240TIP3 H2 5295 11.032 6.849 12.406 -0.7539 -0.4916 -0.9101 16241TIP3 OH2 5296 1.537 6.715 0.836 0.1172 -0.2709 -1.0939 16241TIP3 H1 5297 1.455 6.687 0.795 -1.1534 0.4069 0.8697 16241TIP3 H2 5298 1.546 6.807 0.812 -0.7614 0.1977 0.2630 16242TIP3 OH2 5299 10.721 2.922 0.212 -0.1310 -0.5289 -0.4381 16242TIP3 H1 5300 10.786 2.874 0.161 0.2098 -0.3600 -0.1671 16242TIP3 H2 5301 10.763 3.007 0.229 -0.4070 -0.4353 -0.2277 16243TIP3 OH2 5302 0.686 11.262 9.874 0.1335 -0.3309 -0.2278 16243TIP3 H1 5303 0.647 11.326 9.814 -0.8984 1.0327 1.7476 16243TIP3 H2 5304 0.615 11.202 9.895 0.2500 -0.3168 0.2215 16244TIP3 OH2 5305 8.402 7.353 0.878 0.0026 0.4607 -0.6509 16244TIP3 H1 5306 8.307 7.348 0.873 0.1354 -2.0590 -2.4407 16244TIP3 H2 5307 8.422 7.335 0.970 -1.2211 -0.4896 -0.5456 16245TIP3 OH2 5308 3.159 10.518 1.008 0.3255 -0.0360 -0.2077 16245TIP3 H1 5309 3.242 10.519 0.961 0.5053 0.3671 0.1099 16245TIP3 H2 5310 3.173 10.459 1.081 -0.5154 -2.1009 -1.6245 16246TIP3 OH2 5311 8.871 8.436 10.083 0.0959 -0.0685 0.2452 16246TIP3 H1 5312 8.834 8.521 10.058 1.3829 -0.0424 -1.7597 16246TIP3 H2 5313 8.924 8.456 10.160 0.6054 1.0412 -0.3604 16247TIP3 OH2 5314 9.607 8.454 12.820 -0.1639 0.2480 0.0462 16247TIP3 H1 5315 9.521 8.413 12.807 -0.2331 0.6319 -0.7245 16247TIP3 H2 5316 9.590 8.526 12.881 -0.5861 0.9727 -0.9130 16248TIP3 OH2 5317 5.331 2.705 12.094 0.0714 0.1744 -0.2503 16248TIP3 H1 5318 5.320 2.664 12.180 -1.1582 0.8670 -0.0521 16248TIP3 H2 5319 5.367 2.636 12.039 -1.1185 -0.9377 0.3000 16249TIP3 OH2 5320 8.979 10.855 1.771 0.8000 0.4545 -0.2512 16249TIP3 H1 5321 8.957 10.812 1.689 -3.1804 2.0809 -0.2842 16249TIP3 H2 5322 8.947 10.796 1.839 0.8585 0.6696 -0.0322 16250TIP3 OH2 5323 8.985 9.015 11.631 0.2446 -0.1521 0.2980 16250TIP3 H1 5324 8.915 9.016 11.697 -1.3403 1.8705 -1.2749 16250TIP3 H2 5325 9.012 9.107 11.625 -1.1146 0.1527 -3.2522 16251TIP3 OH2 5326 10.778 9.342 9.349 0.1133 -0.0122 0.4315 16251TIP3 H1 5327 10.817 9.255 9.349 -0.4020 -0.2516 0.4494 16251TIP3 H2 5328 10.725 9.344 9.269 -0.4593 0.0089 0.8045 16252TIP3 OH2 5329 0.814 5.163 11.557 0.3892 -0.3558 0.0149 16252TIP3 H1 5330 0.856 5.163 11.471 -0.8316 0.1062 -0.5916 16252TIP3 H2 5331 0.721 5.151 11.540 0.0730 0.1369 1.2430 16253TIP3 OH2 5332 1.959 7.928 9.456 -0.0825 0.6225 -0.1406 16253TIP3 H1 5333 2.052 7.945 9.471 -0.8539 2.9964 3.2550 16253TIP3 H2 5334 1.925 8.011 9.422 -1.1265 0.1536 -0.2855 16254TIP3 OH2 5335 3.015 3.113 12.510 -0.7371 -0.3131 0.2617 16254TIP3 H1 5336 3.073 3.057 12.563 -1.1675 -0.5512 0.4836 16254TIP3 H2 5337 3.056 3.200 12.514 -0.7511 -0.3348 0.9685 16255TIP3 OH2 5338 10.957 1.356 10.577 0.2188 -0.5667 -0.0666 16255TIP3 H1 5339 10.984 1.285 10.635 -0.7642 -1.0240 -0.1396 16255TIP3 H2 5340 10.862 1.361 10.589 0.3242 1.0239 0.2531 16256TIP3 OH2 5341 10.721 3.660 9.934 -0.2016 -0.1686 0.2579 16256TIP3 H1 5342 10.700 3.739 9.884 -0.8107 0.2367 1.1228 16256TIP3 H2 5343 10.637 3.633 9.971 -0.4067 -2.3217 -1.5300 16257TIP3 OH2 5344 0.454 9.930 0.652 0.0702 0.3079 0.2630 16257TIP3 H1 5345 0.492 9.946 0.566 -0.3653 3.0533 0.5017 16257TIP3 H2 5346 0.373 9.982 0.653 -0.9806 -1.2161 1.6597 16258TIP3 OH2 5347 7.212 7.558 3.120 -0.3924 -0.1089 -0.2677 16258TIP3 H1 5348 7.183 7.570 3.210 -0.7492 -0.5107 -0.3261 16258TIP3 H2 5349 7.169 7.477 3.091 0.0298 -0.1983 -0.6690 16259TIP3 OH2 5350 10.121 4.841 9.939 -0.2701 0.2303 0.4178 16259TIP3 H1 5351 10.138 4.868 10.029 -0.3603 -1.5331 0.9937 16259TIP3 H2 5352 10.184 4.771 9.922 -2.5325 -1.9169 0.3710 16260TIP3 OH2 5353 5.852 6.979 12.511 0.7948 -0.1760 -0.3381 16260TIP3 H1 5354 5.873 7.054 12.455 -0.5608 -0.8227 -1.8105 16260TIP3 H2 5355 5.766 6.950 12.480 0.6835 -1.5012 1.1121 16261TIP3 OH2 5356 9.068 6.419 11.211 -0.1621 -0.2750 -0.3636 16261TIP3 H1 5357 9.021 6.341 11.238 0.7651 -0.5700 0.4298 16261TIP3 H2 5358 9.157 6.408 11.245 0.7664 -0.1455 -2.5620 16262TIP3 OH2 5359 6.508 2.266 10.015 -0.2921 0.0041 0.1345 16262TIP3 H1 5360 6.536 2.286 10.104 -0.5900 1.6303 -0.1055 16262TIP3 H2 5361 6.415 2.245 10.023 0.0971 -1.7612 0.4337 16263TIP3 OH2 5362 10.744 6.268 13.042 0.0835 0.1115 -0.1950 16263TIP3 H1 5363 10.723 6.358 13.021 -0.1968 -0.1476 -1.0685 16263TIP3 H2 5364 10.828 6.252 12.998 0.0511 -0.1001 -0.1823 16264TIP3 OH2 5365 8.052 7.520 10.715 -0.1824 -0.7614 -0.4304 16264TIP3 H1 5366 8.128 7.578 10.707 -2.6704 2.6506 -1.5206 16264TIP3 H2 5367 8.027 7.501 10.624 -2.3669 0.7692 -0.2096 16265TIP3 OH2 5368 1.466 0.736 10.809 0.3657 0.3295 0.0473 16265TIP3 H1 5369 1.458 0.658 10.865 1.2378 -0.3955 -0.7822 16265TIP3 H2 5370 1.385 0.785 10.823 -0.7594 -1.3419 -0.2987 16266TIP3 OH2 5371 7.900 8.760 13.080 -0.3679 0.3807 0.2455 16266TIP3 H1 5372 7.934 8.690 13.023 -0.8578 0.2821 0.0722 16266TIP3 H2 5373 7.973 8.781 13.138 0.3086 0.8152 -0.7380 16267TIP3 OH2 5374 6.766 1.315 9.017 0.3676 -0.7444 0.5783 16267TIP3 H1 5375 6.729 1.319 8.929 -1.4570 0.0528 1.3274 16267TIP3 H2 5376 6.824 1.239 9.016 1.2731 -0.0828 -1.6145 16268TIP3 OH2 5377 4.864 1.210 1.319 -0.4296 0.0961 -0.1199 16268TIP3 H1 5378 4.845 1.176 1.231 0.6710 -2.1613 0.4285 16268TIP3 H2 5379 4.939 1.268 1.306 -0.9456 0.6418 -0.7896 16269TIP3 OH2 5380 1.094 8.954 12.658 0.0179 1.0275 -0.1619 16269TIP3 H1 5381 1.016 8.984 12.613 -0.1084 -1.2289 -1.6310 16269TIP3 H2 5382 1.090 8.996 12.744 -1.2765 3.1848 -1.1894 16270TIP3 OH2 5383 9.355 6.358 8.506 0.7313 0.5086 0.8492 16270TIP3 H1 5384 9.342 6.345 8.413 1.5856 1.4843 0.5585 16270TIP3 H2 5385 9.273 6.331 8.547 0.0292 0.8910 -0.2653 16271TIP3 OH2 5386 6.112 7.197 3.272 0.2818 0.1127 -0.0100 16271TIP3 H1 5387 6.136 7.223 3.183 1.0968 1.9714 0.6970 16271TIP3 H2 5388 6.118 7.278 3.322 -2.9737 -0.2650 1.2014 16272TIP3 OH2 5389 9.157 8.846 0.197 0.0812 0.8545 -0.1354 16272TIP3 H1 5390 9.244 8.811 0.177 1.8719 3.2621 2.5350 16272TIP3 H2 5391 9.166 8.880 0.286 -3.6174 1.3403 0.1873 16273TIP3 OH2 5392 7.270 3.378 10.318 0.2274 -0.4987 -0.9536 16273TIP3 H1 5393 7.226 3.463 10.315 -1.7198 -1.2428 2.1685 16273TIP3 H2 5394 7.322 3.380 10.398 -0.5693 -2.5019 -0.3200 16274TIP3 OH2 5395 7.365 8.480 11.639 -0.2747 0.0185 -0.3324 16274TIP3 H1 5396 7.359 8.546 11.707 -0.5332 -1.1244 0.7932 16274TIP3 H2 5397 7.419 8.521 11.570 -1.8637 2.0135 -0.4821 16275TIP3 OH2 5398 9.784 1.155 9.022 0.0818 -0.3803 0.5510 16275TIP3 H1 5399 9.827 1.219 8.967 2.2499 -1.7619 0.5229 16275TIP3 H2 5400 9.716 1.204 9.068 1.0002 1.6772 -0.1955 16276TIP3 OH2 5401 10.644 6.310 2.792 -0.2598 -0.0608 0.1236 16276TIP3 H1 5402 10.647 6.241 2.725 -0.4257 -1.3036 1.3493 16276TIP3 H2 5403 10.684 6.269 2.870 -1.6358 0.7543 1.2989 16277TIP3 OH2 5404 3.745 10.208 9.445 -0.0901 -0.3235 0.5201 16277TIP3 H1 5405 3.694 10.217 9.364 0.9152 0.9150 -0.0166 16277TIP3 H2 5406 3.728 10.290 9.492 -1.3753 -1.4022 2.0235 16278TIP3 OH2 5407 0.352 6.458 8.919 0.2842 -0.1273 -0.2408 16278TIP3 H1 5408 0.278 6.428 8.866 -1.0517 0.8863 0.9587 16278TIP3 H2 5409 0.332 6.426 9.007 1.2756 0.1855 0.1080 16279TIP3 OH2 5410 3.051 0.489 12.561 0.8369 -0.1520 0.3857 16279TIP3 H1 5411 2.965 0.462 12.592 0.5863 0.0946 -0.0789 16279TIP3 H2 5412 3.058 0.581 12.585 1.1367 -0.2738 0.7727 16280TIP3 OH2 5413 6.369 8.689 12.818 0.4943 0.2787 -0.5282 16280TIP3 H1 5414 6.355 8.723 12.729 0.3856 -2.3310 -1.5885 16280TIP3 H2 5415 6.414 8.606 12.805 2.1478 0.6757 2.0043 16281TIP3 OH2 5416 3.836 5.858 4.984 0.7228 0.0386 -0.1619 16281TIP3 H1 5417 3.823 5.926 5.050 -3.0561 2.2978 -2.8174 16281TIP3 H2 5418 3.810 5.777 5.028 0.3277 1.0917 1.6736 16282TIP3 OH2 5419 10.652 1.878 13.569 0.1436 -0.1651 -0.1765 16282TIP3 H1 5420 10.642 1.789 13.603 -0.6100 -0.0092 0.0468 16282TIP3 H2 5421 10.585 1.885 13.501 0.6874 -0.0053 -0.6968 16283TIP3 OH2 5422 2.621 2.256 12.367 -0.6001 -0.3852 -0.5004 16283TIP3 H1 5423 2.703 2.207 12.355 -0.6187 -0.9860 1.5081 16283TIP3 H2 5424 2.639 2.314 12.441 -1.4313 0.7768 -1.1908 16284TIP3 OH2 5425 6.783 2.645 11.218 -0.3409 -0.2268 -0.8448 16284TIP3 H1 5426 6.778 2.555 11.250 -0.9764 -0.2783 -1.0601 16284TIP3 H2 5427 6.840 2.641 11.141 -0.7928 -0.5436 -1.1667 16285TIP3 OH2 5428 7.153 0.943 1.564 -0.4043 0.6840 -0.3509 16285TIP3 H1 5429 7.196 0.931 1.649 -1.8888 -0.3823 0.2746 16285TIP3 H2 5430 7.062 0.961 1.585 -0.8329 0.2349 -1.7398 16286TIP3 OH2 5431 1.449 8.344 8.490 0.1001 -0.0216 0.0358 16286TIP3 H1 5432 1.388 8.301 8.430 -0.1361 -0.2075 0.4029 16286TIP3 H2 5433 1.528 8.357 8.438 0.2952 -1.2034 -0.0024 16287TIP3 OH2 5434 10.078 9.686 10.037 -0.2319 0.1003 -0.0115 16287TIP3 H1 5435 10.160 9.660 9.996 0.1964 -0.3705 1.1222 16287TIP3 H2 5436 10.052 9.610 10.089 -0.9002 0.5867 0.3781 16288TIP3 OH2 5437 7.856 3.085 11.759 0.4274 -0.2664 0.3361 16288TIP3 H1 5438 7.875 3.025 11.687 -1.7059 -1.4589 0.6908 16288TIP3 H2 5439 7.822 3.029 11.829 -0.6033 1.2191 1.0873 16289TIP3 OH2 5440 7.052 10.931 11.769 0.2757 -0.8192 -0.1376 16289TIP3 H1 5441 7.020 10.997 11.830 -2.0134 -0.1440 -1.9234 16289TIP3 H2 5442 7.144 10.917 11.794 0.3249 1.7361 1.4081 16290TIP3 OH2 5443 0.313 5.269 4.882 -0.2697 0.4789 0.2700 16290TIP3 H1 5444 0.405 5.247 4.899 -0.6377 -0.4096 1.2088 16290TIP3 H2 5445 0.282 5.197 4.826 -0.1208 1.3516 -0.9823 16291TIP3 OH2 5446 9.272 10.103 11.917 0.3493 0.4949 0.3526 16291TIP3 H1 5447 9.340 10.036 11.928 1.0164 0.7188 -1.9610 16291TIP3 H2 5448 9.315 10.185 11.942 1.9707 1.0548 -3.5191 16292TIP3 OH2 5449 3.452 1.509 11.259 -0.3190 0.1497 -0.4242 16292TIP3 H1 5450 3.426 1.510 11.351 1.3252 -1.2570 0.0961 16292TIP3 H2 5451 3.473 1.600 11.239 1.6214 0.1697 1.3362 16293TIP3 OH2 5452 8.573 7.874 11.595 0.4355 0.4585 0.0400 16293TIP3 H1 5453 8.486 7.851 11.628 -0.9311 1.4560 -2.5024 16293TIP3 H2 5454 8.585 7.817 11.519 1.5400 1.0768 -0.2685 16294TIP3 OH2 5455 6.280 4.036 0.694 -0.6859 -0.0796 -0.0284 16294TIP3 H1 5456 6.286 3.950 0.734 -2.2478 -0.1834 0.0473 16294TIP3 H2 5457 6.288 4.019 0.600 -3.7106 -0.7330 -0.2758 16295TIP3 OH2 5458 5.991 1.035 0.524 0.0552 -1.0757 0.4016 16295TIP3 H1 5459 6.037 0.954 0.544 1.2967 -0.2134 1.2318 16295TIP3 H2 5460 6.032 1.066 0.443 0.4432 -0.6698 0.7488 16296TIP3 OH2 5461 0.879 7.758 8.567 -0.0140 1.0344 -0.2665 16296TIP3 H1 5462 0.965 7.731 8.599 -0.4007 0.8856 0.6778 16296TIP3 H2 5463 0.852 7.686 8.509 0.1101 0.6571 0.1402 16297TIP3 OH2 5464 2.107 0.948 1.047 -0.6840 -0.5161 -0.5311 16297TIP3 H1 5465 2.067 0.953 1.134 0.6369 0.8579 0.0372 16297TIP3 H2 5466 2.161 0.869 1.049 0.2947 0.1428 0.3684 16298TIP3 OH2 5467 4.866 11.255 1.557 0.3424 0.8135 -0.0077 16298TIP3 H1 5468 4.836 11.265 1.466 0.6138 -0.6769 -0.2831 16298TIP3 H2 5469 4.865 11.344 1.592 -1.2812 1.2283 -0.9872 16299TIP3 OH2 5470 8.604 10.685 9.098 -0.6627 -0.3657 -0.3835 16299TIP3 H1 5471 8.544 10.641 9.037 -1.8229 -0.3185 0.6942 16299TIP3 H2 5472 8.586 10.778 9.087 0.2154 -0.2576 -1.0462 16300TIP3 OH2 5473 0.927 2.826 10.783 0.5283 -0.5857 -0.0129 16300TIP3 H1 5474 0.900 2.788 10.867 -0.8049 0.8597 0.2624 16300TIP3 H2 5475 1.017 2.853 10.797 0.5886 -1.1124 0.6836 16301TIP3 OH2 5476 11.325 3.233 0.668 0.6913 -0.1325 -1.0351 16301TIP3 H1 5477 11.360 3.189 0.745 1.4288 -0.2793 -1.4417 16301TIP3 H2 5478 11.233 3.205 0.664 0.8443 -0.7116 -0.6287 16302TIP3 OH2 5479 2.941 2.723 10.706 0.0118 0.1097 0.0592 16302TIP3 H1 5480 2.974 2.807 10.674 -0.2177 0.8996 1.7982 16302TIP3 H2 5481 3.013 2.687 10.758 0.0663 -0.7388 -0.5830 16303TIP3 OH2 5482 8.643 6.412 1.206 -0.1488 0.3377 0.1191 16303TIP3 H1 5483 8.676 6.411 1.116 1.6895 -1.7252 0.7530 16303TIP3 H2 5484 8.618 6.321 1.224 0.3256 0.5258 1.9584 16304TIP3 OH2 5485 8.579 1.169 11.083 0.7698 -0.4312 -0.0504 16304TIP3 H1 5486 8.589 1.235 11.014 0.8488 -0.4003 -0.0095 16304TIP3 H2 5487 8.667 1.132 11.094 1.0167 0.3293 0.7873 16305TIP3 OH2 5488 11.449 10.882 11.914 -0.1415 0.4867 -0.4353 16305TIP3 H1 5489 11.443 10.810 11.852 0.5597 0.5290 -0.5549 16305TIP3 H2 5490 11.433 10.960 11.861 -1.3671 0.4014 -0.2228 16306TIP3 OH2 5491 2.564 1.827 9.762 -0.2730 0.1844 -0.5498 16306TIP3 H1 5492 2.564 1.757 9.697 -0.2712 0.2395 -0.6085 16306TIP3 H2 5493 2.473 1.832 9.793 -0.0125 -0.7574 0.4323 16307TIP3 OH2 5494 7.207 6.897 9.901 0.4326 -0.4148 -0.7286 16307TIP3 H1 5495 7.276 6.832 9.918 -0.2493 -0.9172 0.2455 16307TIP3 H2 5496 7.142 6.880 9.969 -0.4918 0.2838 -1.4208 16308TIP3 OH2 5497 11.060 11.414 0.768 0.1298 0.1702 0.6345 16308TIP3 H1 5498 11.137 11.467 0.747 -1.4719 2.1025 -0.7729 16308TIP3 H2 5499 10.993 11.478 0.791 -0.6914 -1.5205 3.4612 16309TIP3 OH2 5500 0.099 6.557 12.730 -0.3706 0.3576 -0.3202 16309TIP3 H1 5501 0.014 6.518 12.709 -1.0710 1.8086 -0.2717 16309TIP3 H2 5502 0.124 6.604 12.651 -0.3290 1.1836 0.1793 16310TIP3 OH2 5503 0.786 0.357 4.162 -0.3609 -0.3286 -0.6230 16310TIP3 H1 5504 0.861 0.299 4.150 0.7459 0.8770 0.1572 16310TIP3 H2 5505 0.800 0.428 4.099 0.5894 1.2483 1.2520 16311TIP3 OH2 5506 8.939 1.187 10.013 0.6774 0.3128 0.6766 16311TIP3 H1 5507 8.938 1.097 9.980 2.5869 -0.1687 1.7834 16311TIP3 H2 5508 9.014 1.227 9.968 0.4280 1.0497 0.9210 16312TIP3 OH2 5509 8.109 2.479 11.696 -0.3055 0.2555 0.3309 16312TIP3 H1 5510 8.154 2.430 11.627 0.0128 0.4453 0.3971 16312TIP3 H2 5511 8.088 2.563 11.656 -0.5122 0.2015 0.3294 16313TIP3 OH2 5512 3.092 6.746 10.834 0.4094 0.3214 -0.3191 16313TIP3 H1 5513 3.074 6.654 10.814 2.7112 -0.3912 0.4947 16313TIP3 H2 5514 3.181 6.745 10.870 -0.6244 2.4651 2.6560 16314TIP3 OH2 5515 2.151 0.354 9.235 -0.1693 -0.4682 -0.3141 16314TIP3 H1 5516 2.201 0.326 9.311 1.0929 -1.1147 -1.3485 16314TIP3 H2 5517 2.150 0.277 9.178 -0.5117 0.2230 -1.2542 16315TIP3 OH2 5518 1.768 1.312 2.960 0.1198 0.3663 -0.0766 16315TIP3 H1 5519 1.706 1.380 2.934 0.4122 0.4336 -0.6066 16315TIP3 H2 5520 1.851 1.359 2.973 0.6745 -0.0673 -1.8069 16316TIP3 OH2 5521 3.266 4.522 10.114 -0.9113 0.2508 -0.6129 16316TIP3 H1 5522 3.302 4.516 10.203 0.2239 -0.6682 -1.1102 16316TIP3 H2 5523 3.183 4.474 10.118 -1.4301 1.1595 0.1931 16317TIP3 OH2 5524 10.852 8.750 10.848 0.6361 0.4077 -0.1290 16317TIP3 H1 5525 10.919 8.818 10.839 1.1698 -0.1276 -0.2952 16317TIP3 H2 5526 10.808 8.748 10.764 0.2867 0.8891 0.0420 16318TIP3 OH2 5527 4.500 4.252 1.999 -0.2591 -0.0387 0.3609 16318TIP3 H1 5528 4.412 4.217 2.012 0.4018 -1.9107 0.1928 16318TIP3 H2 5529 4.554 4.207 2.064 0.3945 2.0135 1.3164 16319TIP3 OH2 5530 9.636 10.397 12.607 -0.2625 -0.4767 0.0102 16319TIP3 H1 5531 9.595 10.465 12.553 -0.4158 -0.8098 -0.2993 16319TIP3 H2 5532 9.581 10.320 12.593 0.9263 -1.1638 -1.0568 16320TIP3 OH2 5533 8.013 4.799 8.324 0.1927 0.3851 0.0818 16320TIP3 H1 5534 8.083 4.785 8.261 0.2828 -2.1872 0.6487 16320TIP3 H2 5535 8.052 4.856 8.390 0.9068 1.0693 -0.9042 16321TIP3 OH2 5536 2.264 10.646 2.187 0.2998 0.2122 0.1127 16321TIP3 H1 5537 2.318 10.591 2.130 -0.0680 -0.4660 0.4087 16321TIP3 H2 5538 2.183 10.660 2.137 0.0533 -0.2244 0.3841 16322TIP3 OH2 5539 0.335 5.617 13.491 0.0762 -0.5001 0.2183 16322TIP3 H1 5540 0.329 5.657 13.579 -2.3223 -1.8174 0.7546 16322TIP3 H2 5541 0.338 5.692 13.432 0.8205 0.4340 1.3738 16323TIP3 OH2 5542 2.245 11.059 0.694 -0.7414 0.1077 -0.0571 16323TIP3 H1 5543 2.293 10.984 0.660 0.2622 -0.4291 2.3830 16323TIP3 H2 5544 2.205 11.028 0.775 -1.0694 1.9637 0.5378 16324TIP3 OH2 5545 11.036 8.603 2.639 0.6771 0.6976 -0.2557 16324TIP3 H1 5546 10.958 8.594 2.585 0.9931 0.0384 -0.6165 16324TIP3 H2 5547 11.005 8.641 2.721 -0.0360 0.3496 -0.3587 16325TIP3 OH2 5548 11.395 4.730 9.298 -0.2161 -0.4653 0.0068 16325TIP3 H1 5549 11.391 4.696 9.208 -0.6178 0.1239 -0.2074 16325TIP3 H2 5550 11.336 4.806 9.297 2.7916 2.0538 -0.3422 16326TIP3 OH2 5551 0.453 10.997 3.775 -0.0291 0.2612 -0.3909 16326TIP3 H1 5552 0.377 11.026 3.725 1.3912 0.4272 -2.6085 16326TIP3 H2 5553 0.449 11.047 3.857 -2.1403 0.4157 -0.5182 16327TIP3 OH2 5554 4.765 6.818 11.278 0.1029 -0.4965 0.4504 16327TIP3 H1 5555 4.845 6.848 11.321 0.8372 0.0312 -1.1967 16327TIP3 H2 5556 4.762 6.724 11.296 0.6298 -0.3762 1.2269 16328TIP3 OH2 5557 2.223 9.131 12.417 -0.6857 -0.3597 -0.2911 16328TIP3 H1 5558 2.299 9.080 12.448 -1.8612 -1.5667 0.7765 16328TIP3 H2 5559 2.202 9.188 12.491 -0.2597 0.6618 -0.9463 16329TIP3 OH2 5560 7.745 10.900 11.662 0.0378 -0.5371 -0.1142 16329TIP3 H1 5561 7.727 10.841 11.589 1.0548 -0.4340 -0.4644 16329TIP3 H2 5562 7.831 10.873 11.694 0.7645 1.0598 -0.6131 16330TIP3 OH2 5563 6.860 6.395 9.216 -0.3087 0.4543 0.2589 16330TIP3 H1 5564 6.874 6.487 9.239 -3.2944 0.8255 1.0327 16330TIP3 H2 5565 6.801 6.399 9.140 -0.2799 -0.8206 0.1532 16331TIP3 OH2 5566 9.519 1.855 13.148 -0.4974 -0.4392 -0.5778 16331TIP3 H1 5567 9.560 1.847 13.062 -1.0357 -1.8887 -0.7197 16331TIP3 H2 5568 9.568 1.926 13.191 0.0207 0.0493 -1.9248 16332TIP3 OH2 5569 9.688 0.276 7.986 -0.6967 -0.1260 0.0979 16332TIP3 H1 5570 9.649 0.225 8.057 0.3417 -0.2279 0.6213 16332TIP3 H2 5571 9.631 0.353 7.977 -1.7101 -0.8765 -0.0242 16333TIP3 OH2 5572 9.195 0.086 9.804 0.4802 -0.9853 0.0875 16333TIP3 H1 5573 9.145 0.131 9.736 -0.6639 -0.1572 1.4253 16333TIP3 H2 5574 9.260 0.150 9.832 -0.2376 -0.6328 1.0126 16334TIP3 OH2 5575 1.900 0.365 1.437 -0.2179 0.3698 -0.0142 16334TIP3 H1 5576 1.813 0.381 1.475 -0.5683 1.7444 -1.2937 16334TIP3 H2 5577 1.921 0.446 1.391 1.8981 0.1745 0.5062 16335TIP3 OH2 5578 0.293 7.382 0.753 0.4092 -0.1284 0.2716 16335TIP3 H1 5579 0.346 7.313 0.794 1.6489 1.3507 1.2746 16335TIP3 H2 5580 0.243 7.420 0.825 0.8281 0.9640 0.0009 16336TIP3 OH2 5581 2.328 0.871 2.640 0.4244 -0.3902 -0.1648 16336TIP3 H1 5582 2.292 0.790 2.675 -0.9908 0.1195 -0.3885 16336TIP3 H2 5583 2.388 0.843 2.571 0.6576 -1.2697 0.3804 16337TIP3 OH2 5584 6.688 6.850 11.495 0.1656 0.8975 -0.2802 16337TIP3 H1 5585 6.720 6.794 11.566 -1.6989 -0.5163 -0.4724 16337TIP3 H2 5586 6.593 6.848 11.504 -0.0016 2.9828 -1.1439 16338TIP3 OH2 5587 4.279 4.075 10.143 0.5751 -0.0604 -0.5729 16338TIP3 H1 5588 4.247 4.143 10.082 -1.0342 1.5695 1.8699 16338TIP3 H2 5589 4.365 4.106 10.170 0.1750 0.6642 -0.0678 16339TIP3 OH2 5590 8.147 1.185 1.636 0.0905 0.5124 -0.9524 16339TIP3 H1 5591 8.187 1.253 1.691 1.7351 -1.3602 0.2939 16339TIP3 H2 5592 8.099 1.130 1.698 -0.6591 0.1314 -1.8504 16340TIP3 OH2 5593 7.802 8.151 11.523 -0.7082 0.3237 0.2157 16340TIP3 H1 5594 7.784 8.178 11.613 -1.6872 2.4727 -0.5551 16340TIP3 H2 5595 7.724 8.178 11.474 -0.7063 -1.8503 -1.1191 16341TIP3 OH2 5596 7.598 8.923 10.182 -0.2995 -0.4516 0.0734 16341TIP3 H1 5597 7.551 8.884 10.256 -0.9676 -1.1343 -0.6791 16341TIP3 H2 5598 7.678 8.871 10.174 0.3633 0.3901 1.0460 16342TIP3 OH2 5599 9.204 6.727 10.773 0.0846 -0.0664 -0.6582 16342TIP3 H1 5600 9.219 6.812 10.732 -1.3790 0.7416 0.3715 16342TIP3 H2 5601 9.155 6.677 10.708 -1.2567 0.8084 -0.3531 16343TIP3 OH2 5602 7.994 6.165 12.948 -0.2757 -0.4097 0.1351 16343TIP3 H1 5603 8.022 6.090 13.000 0.3078 -0.3430 -0.0748 16343TIP3 H2 5604 8.013 6.241 13.003 1.3826 -0.2565 -0.5741 16344TIP3 OH2 5605 7.600 6.684 9.796 0.1223 0.1343 -0.4899 16344TIP3 H1 5606 7.643 6.731 9.724 1.0539 -0.7286 -0.5203 16344TIP3 H2 5607 7.512 6.667 9.764 0.2204 0.6109 -1.0361 16345TIP3 OH2 5608 6.928 8.832 13.011 -0.2824 -0.5040 -0.2828 16345TIP3 H1 5609 6.882 8.828 12.927 -1.8993 0.4335 0.5046 16345TIP3 H2 5610 7.013 8.870 12.989 -0.7184 -0.1527 -1.5001 16346TIP3 OH2 5611 8.919 3.275 10.279 -0.4215 -0.2932 0.0362 16346TIP3 H1 5612 8.895 3.344 10.340 -0.3449 -1.4649 1.4356 16346TIP3 H2 5613 8.971 3.319 10.212 -2.2930 1.3937 -0.3860 16347TIP3 OH2 5614 3.266 3.070 10.839 -0.7917 -0.0489 -0.9410 16347TIP3 H1 5615 3.290 3.163 10.834 -1.6519 0.1517 -1.4606 16347TIP3 H2 5616 3.326 3.027 10.778 -0.0263 0.0744 -0.3003 16348TIP3 OH2 5617 1.334 8.155 1.072 0.0110 -0.3822 0.0478 16348TIP3 H1 5618 1.298 8.164 0.984 -2.4405 -1.7450 0.7964 16348TIP3 H2 5619 1.279 8.211 1.127 1.7999 0.8229 0.7131 16349TIP3 OH2 5620 1.251 4.366 11.455 0.1242 -0.1681 -0.4234 16349TIP3 H1 5621 1.208 4.290 11.415 -1.4712 -1.4311 3.2444 16349TIP3 H2 5622 1.198 4.441 11.429 -1.4791 -1.0832 0.0587 16350TIP3 OH2 5623 8.568 8.911 11.507 -0.3623 0.5585 0.1937 16350TIP3 H1 5624 8.648 8.876 11.469 -0.8073 0.3944 -0.6011 16350TIP3 H2 5625 8.538 8.843 11.567 -1.4304 -0.6507 -1.6149 16351TIP3 OH2 5626 9.806 4.694 10.050 -0.6459 -0.4173 0.1957 16351TIP3 H1 5627 9.775 4.646 9.973 0.3817 -0.9688 0.1098 16351TIP3 H2 5628 9.891 4.656 10.069 -0.8599 -0.2473 1.5864 16352TIP3 OH2 5629 6.729 10.678 8.945 -0.8255 -0.0165 -0.0229 16352TIP3 H1 5630 6.723 10.766 8.983 -3.9365 0.6974 -1.8147 16352TIP3 H2 5631 6.779 10.690 8.865 0.0550 -0.2140 0.4866 16353TIP3 OH2 5632 3.925 3.838 13.326 -0.4091 -0.0438 -0.6829 16353TIP3 H1 5633 3.856 3.892 13.287 0.1722 -0.8264 -2.9846 16353TIP3 H2 5634 3.878 3.761 13.359 -0.8858 0.5104 -0.0224 16354TIP3 OH2 5635 0.584 6.228 13.339 -0.2188 -0.2388 0.2000 16354TIP3 H1 5636 0.535 6.201 13.416 -1.3254 2.5348 0.6118 16354TIP3 H2 5637 0.676 6.222 13.366 -0.5442 -0.4134 1.3311 16355TIP3 OH2 5638 7.201 8.453 12.748 0.1510 0.4223 -0.2284 16355TIP3 H1 5639 7.280 8.407 12.719 -0.7440 -1.1736 -0.2372 16355TIP3 H2 5640 7.186 8.421 12.837 -1.6446 -0.9749 -0.9717 16356TIP3 OH2 5641 8.728 7.512 13.511 0.1753 0.0082 -0.4803 16356TIP3 H1 5642 8.763 7.554 13.590 2.1365 0.0992 -1.3367 16356TIP3 H2 5643 8.645 7.474 13.539 0.6608 0.3116 1.5524 16357TIP3 OH2 5644 7.463 1.201 2.024 -0.0978 0.7066 -0.4464 16357TIP3 H1 5645 7.480 1.188 2.117 0.3981 1.1360 -0.4745 16357TIP3 H2 5646 7.439 1.114 1.992 1.0306 0.2804 -0.1891 16358TIP3 OH2 5647 11.391 9.680 12.271 0.9782 -0.1886 0.7332 16358TIP3 H1 5648 11.442 9.659 12.193 -0.9159 -3.1711 0.1225 16358TIP3 H2 5649 11.429 9.626 12.340 1.6800 1.2992 1.5658 16359TIP3 OH2 5650 2.180 10.244 1.355 -0.2762 -0.6955 -0.0391 16359TIP3 H1 5651 2.120 10.205 1.291 -0.5300 0.5080 -0.5593 16359TIP3 H2 5652 2.157 10.336 1.356 0.2038 -0.5761 1.2959 16360TIP3 OH2 5653 2.062 5.430 13.264 0.1879 -0.3938 0.0633 16360TIP3 H1 5654 2.064 5.405 13.172 0.9730 -1.8634 0.4522 16360TIP3 H2 5655 2.074 5.525 13.263 -3.9609 0.3171 -1.5503 16361TIP3 OH2 5656 9.731 2.767 2.590 -0.1302 0.4373 0.2078 16361TIP3 H1 5657 9.699 2.857 2.586 -0.1382 0.4458 0.4194 16361TIP3 H2 5658 9.769 2.751 2.504 1.4032 1.2159 0.7093 16362TIP3 OH2 5659 7.668 7.342 11.212 0.0822 0.1170 -0.0201 16362TIP3 H1 5660 7.693 7.373 11.298 1.3300 -0.6402 -0.0921 16362TIP3 H2 5661 7.751 7.324 11.167 -0.5275 0.7573 -1.4796 16363TIP3 OH2 5662 0.125 10.205 9.141 0.1400 -0.9805 0.4679 16363TIP3 H1 5663 0.210 10.209 9.184 -0.3160 1.9429 1.2902 16363TIP3 H2 5664 0.087 10.291 9.154 -0.3178 0.0827 -5.3150 16364TIP3 OH2 5665 10.409 3.331 8.904 -0.2379 -0.0258 0.3491 16364TIP3 H1 5666 10.437 3.299 8.819 -0.4613 0.2425 0.1731 16364TIP3 H2 5667 10.372 3.254 8.948 0.6152 -0.3471 0.5230 16365TIP3 OH2 5668 10.708 10.421 9.740 -0.2274 0.2191 0.4084 16365TIP3 H1 5669 10.770 10.349 9.730 1.0620 1.5513 -1.9598 16365TIP3 H2 5670 10.624 10.385 9.712 0.2853 -0.5514 -0.1696 16366TIP3 OH2 5671 9.646 6.046 11.452 -0.7541 0.1694 0.7985 16366TIP3 H1 5672 9.577 6.040 11.518 -1.7086 -2.0683 -0.2877 16366TIP3 H2 5673 9.625 5.977 11.389 0.2109 2.0651 -1.7815 16367TIP3 OH2 5674 11.619 10.666 10.912 -0.2027 0.9789 0.2975 16367TIP3 H1 5675 11.548 10.711 10.866 1.0612 1.4175 -1.3446 16367TIP3 H2 5676 11.698 10.693 10.865 0.8535 -0.9881 0.8477 16368TIP3 OH2 5677 8.595 4.913 0.394 0.3057 -0.1599 0.2710 16368TIP3 H1 5678 8.667 4.879 0.341 0.0473 -0.6191 0.2084 16368TIP3 H2 5679 8.576 4.842 0.456 -0.9385 -0.5564 -0.5416 16369TIP3 OH2 5680 8.466 10.504 0.073 -0.5066 -0.1721 0.1158 16369TIP3 H1 5681 8.514 10.583 0.047 -1.1322 0.6265 1.3170 16369TIP3 H2 5682 8.507 10.434 0.022 0.9595 0.7156 0.0135 16370TIP3 OH2 5683 6.330 6.624 10.538 0.1430 0.0739 0.2674 16370TIP3 H1 5684 6.245 6.637 10.580 -0.5755 -2.9313 -0.0169 16370TIP3 H2 5685 6.382 6.577 10.603 0.0903 -1.8414 -0.9957 16371TIP3 OH2 5686 8.946 6.938 2.317 -0.7244 -0.5670 -0.1379 16371TIP3 H1 5687 8.939 6.902 2.405 0.5563 -2.8447 -0.8831 16371TIP3 H2 5688 8.996 7.018 2.327 0.3517 -1.3613 1.0918 16372TIP3 OH2 5689 8.024 1.749 10.665 0.0981 -0.5774 0.2632 16372TIP3 H1 5690 7.995 1.775 10.577 -1.4844 0.4026 1.0288 16372TIP3 H2 5691 8.120 1.747 10.658 0.0947 1.0216 -1.0980 16373TIP3 OH2 5692 1.650 10.261 12.816 -0.4102 -0.4894 0.3677 16373TIP3 H1 5693 1.712 10.188 12.807 0.5242 0.3275 -0.0320 16373TIP3 H2 5694 1.693 10.321 12.876 -0.1740 0.7202 -0.9630 16374TIP3 OH2 5695 1.060 3.443 10.502 -0.6027 0.4155 0.3663 16374TIP3 H1 5696 1.008 3.363 10.498 0.9183 -0.5480 -1.5019 16374TIP3 H2 5697 1.086 3.451 10.593 -0.2747 -1.5741 0.4766 16375TIP3 OH2 5698 4.229 7.662 10.852 0.0664 0.0592 -1.1340 16375TIP3 H1 5699 4.306 7.617 10.887 -0.1584 0.1610 -0.4829 16375TIP3 H2 5700 4.211 7.618 10.769 0.9920 0.2208 -1.4390 16376TIP3 OH2 5701 5.345 7.981 13.507 -0.2672 -0.3708 -0.2127 16376TIP3 H1 5702 5.336 8.073 13.533 -0.8184 -0.8366 1.3797 16376TIP3 H2 5703 5.440 7.967 13.501 -0.1510 0.1086 0.3414 16377TIP3 OH2 5704 3.775 3.439 10.226 0.0336 0.1284 0.1546 16377TIP3 H1 5705 3.801 3.406 10.140 0.9330 -2.3946 1.2977 16377TIP3 H2 5706 3.682 3.459 10.217 -0.4822 -2.3638 -0.8175 16378TIP3 OH2 5707 4.101 7.576 10.155 0.1219 -0.2278 -0.6084 16378TIP3 H1 5708 4.096 7.670 10.171 0.9884 -0.3576 0.6555 16378TIP3 H2 5709 4.018 7.541 10.188 0.9191 -0.1950 1.5905 16379TIP3 OH2 5710 0.493 11.179 9.575 0.0561 0.2827 0.0999 16379TIP3 H1 5711 0.452 11.140 9.652 -1.0266 -0.7236 -0.9417 16379TIP3 H2 5712 0.473 11.272 9.581 0.7616 0.3639 1.4777 16380TIP3 OH2 5713 8.630 7.144 10.141 -0.2164 -0.0585 0.0500 16380TIP3 H1 5714 8.538 7.120 10.136 0.0306 -0.9958 -0.3388 16380TIP3 H2 5715 8.669 7.077 10.197 0.2159 0.3578 0.2495 16381TIP3 OH2 5716 7.996 9.911 10.680 -0.2652 -0.3972 -0.3382 16381TIP3 H1 5717 8.068 9.950 10.729 -0.9482 0.3651 0.0813 16381TIP3 H2 5718 7.994 9.820 10.709 -1.0219 0.1684 1.5176 16382TIP3 OH2 5719 0.745 2.223 12.339 -0.5171 0.2495 -0.6989 16382TIP3 H1 5720 0.762 2.156 12.406 -1.7314 -0.3767 -0.9952 16382TIP3 H2 5721 0.728 2.173 12.259 -0.0523 0.9654 -1.2519 16383TIP3 OH2 5722 0.199 3.558 13.601 0.6776 0.0500 0.0860 16383TIP3 H1 5723 0.163 3.473 13.624 0.4700 -0.1078 -0.7773 16383TIP3 H2 5724 0.254 3.541 13.524 -1.2235 1.0262 -1.6000 16384TIP3 OH2 5725 2.321 9.910 12.972 0.0805 -0.3823 0.5330 16384TIP3 H1 5726 2.337 9.840 12.909 -1.4607 1.3569 -1.9356 16384TIP3 H2 5727 2.396 9.906 13.032 1.7227 -2.0085 -1.4976 16385TIP3 OH2 5728 7.804 1.278 8.558 0.0804 0.4047 -0.1857 16385TIP3 H1 5729 7.793 1.289 8.463 -0.3264 -0.7197 -0.2835 16385TIP3 H2 5730 7.717 1.257 8.590 -0.0034 1.8757 0.6316 16386TIP3 OH2 5731 9.475 2.591 10.945 0.2119 1.1950 -0.2224 16386TIP3 H1 5732 9.544 2.559 11.003 1.0613 0.1000 -1.7624 16386TIP3 H2 5733 9.447 2.514 10.895 -0.5984 2.0530 -1.1447 16387TIP3 OH2 5734 3.903 1.901 11.969 -0.6744 -0.1432 0.7529 16387TIP3 H1 5735 3.808 1.908 11.965 -0.6288 -0.0751 -1.2402 16387TIP3 H2 5736 3.932 1.987 12.000 -1.2060 0.3841 -0.1662 16388TIP3 OH2 5737 0.884 2.239 9.327 0.0689 0.1953 -0.1017 16388TIP3 H1 5738 0.851 2.326 9.304 0.8590 0.2999 -0.8742 16388TIP3 H2 5739 0.811 2.180 9.310 -0.9622 0.8385 1.7544 16389TIP3 OH2 5740 11.000 11.016 11.365 -0.4714 0.2734 -0.2247 16389TIP3 H1 5741 11.013 11.109 11.349 -0.0203 0.4190 0.9023 16389TIP3 H2 5742 11.080 10.974 11.330 -0.5241 0.3409 -0.4271 16390TIP3 OH2 5743 3.090 1.499 0.449 -0.3840 -0.3317 -0.5742 16390TIP3 H1 5744 3.018 1.483 0.510 -0.9461 -0.5346 -1.2720 16390TIP3 H2 5745 3.138 1.572 0.488 -1.3705 0.2708 -0.4385 16391TIP3 OH2 5746 4.489 1.696 12.983 0.4351 -0.0374 -0.5698 16391TIP3 H1 5747 4.488 1.647 13.065 -0.0649 1.3921 0.3247 16391TIP3 H2 5748 4.420 1.657 12.930 1.9090 -2.1315 -1.0777 16392TIP3 OH2 5749 10.196 0.309 8.798 -0.0810 0.4318 -0.2181 16392TIP3 H1 5750 10.285 0.341 8.812 0.8016 -1.4843 -1.0752 16392TIP3 H2 5751 10.207 0.226 8.751 -2.2963 -0.1724 0.2018 16393TIP3 OH2 5752 4.892 3.639 3.315 0.2503 0.2322 0.3233 16393TIP3 H1 5753 4.877 3.708 3.251 1.0420 -0.6017 -0.8116 16393TIP3 H2 5754 4.816 3.581 3.307 0.7097 -0.2777 -0.4242 16394TIP3 OH2 5755 4.138 8.617 11.654 -0.2704 -0.1108 0.2097 16394TIP3 H1 5756 4.162 8.650 11.567 0.1756 1.1322 0.7806 16394TIP3 H2 5757 4.212 8.641 11.710 -0.7539 -0.4869 1.0263 16395TIP3 OH2 5758 6.840 3.790 10.335 -0.2430 -0.6533 -0.4138 16395TIP3 H1 5759 6.859 3.876 10.296 -2.3006 -0.2356 -0.6210 16395TIP3 H2 5760 6.849 3.804 10.429 -1.9967 0.2722 -0.3213 16396TIP3 OH2 5761 2.285 2.466 10.907 -0.5251 0.0823 -0.2142 16396TIP3 H1 5762 2.209 2.412 10.885 -1.3846 0.7399 1.0309 16396TIP3 H2 5763 2.356 2.430 10.854 -1.5060 -1.0832 -0.7800 16397TIP3 OH2 5764 9.105 0.317 1.624 -0.9608 -0.3876 -0.7159 16397TIP3 H1 5765 9.013 0.329 1.600 -1.3093 2.9388 1.5793 16397TIP3 H2 5766 9.149 0.393 1.587 0.2643 -0.3686 0.6807 16398TIP3 OH2 5767 5.011 3.078 12.372 -0.4360 0.1510 0.3383 16398TIP3 H1 5768 5.038 3.132 12.298 -0.8143 -1.0661 -0.7445 16398TIP3 H2 5769 4.924 3.045 12.347 -0.4983 -0.4204 1.2498 16399TIP3 OH2 5770 1.635 1.525 11.018 0.2960 0.1983 0.2501 16399TIP3 H1 5771 1.678 1.499 11.100 0.2939 0.4636 0.3359 16399TIP3 H2 5772 1.707 1.553 10.962 0.2246 0.8373 0.4651 16400TIP3 OH2 5773 7.902 9.894 8.865 -0.9056 -0.0375 -0.1700 16400TIP3 H1 5774 7.977 9.881 8.807 -0.4099 1.1074 0.1870 16400TIP3 H2 5775 7.874 9.984 8.848 -0.8135 0.2874 1.2884 16401TIP3 OH2 5776 9.667 5.656 12.406 -0.2207 0.0027 0.0461 16401TIP3 H1 5777 9.633 5.622 12.323 -2.5076 -0.1641 0.9837 16401TIP3 H2 5778 9.606 5.623 12.473 1.7498 -0.1891 1.8728 16402TIP3 OH2 5779 8.777 4.952 9.048 -0.1251 0.0048 -0.3025 16402TIP3 H1 5780 8.757 4.904 9.129 -1.0077 -0.5035 -0.8006 16402TIP3 H2 5781 8.751 4.892 8.978 0.2343 0.6041 -0.9579 16403TIP3 OH2 5782 9.808 2.644 10.223 -0.5588 -0.3878 0.1589 16403TIP3 H1 5783 9.806 2.702 10.147 -0.7774 0.7360 0.9798 16403TIP3 H2 5784 9.886 2.672 10.272 -2.7245 1.9871 2.5810 16404TIP3 OH2 5785 9.427 9.315 0.249 -0.0237 -0.4263 -0.7352 16404TIP3 H1 5786 9.375 9.291 0.172 -0.3704 -0.6203 -0.4428 16404TIP3 H2 5787 9.508 9.351 0.213 -1.3886 2.3945 -1.2828 16405TIP3 OH2 5788 8.427 3.799 13.149 -0.1301 0.3715 0.4273 16405TIP3 H1 5789 8.469 3.714 13.157 -0.3857 0.2198 0.1647 16405TIP3 H2 5790 8.345 3.782 13.102 0.6716 1.0178 -1.2827 16406TIP3 OH2 5791 10.793 9.097 11.621 0.5006 -0.3087 0.4466 16406TIP3 H1 5792 10.737 9.088 11.698 0.0759 -0.1492 0.1628 16406TIP3 H2 5793 10.866 9.037 11.637 0.0640 -0.7910 0.6645 16407TIP3 OH2 5794 11.226 10.713 12.886 -0.5010 -0.8945 0.1031 16407TIP3 H1 5795 11.236 10.788 12.828 -1.2326 -1.4323 -0.7467 16407TIP3 H2 5796 11.313 10.700 12.924 0.0570 -0.6778 -1.0674 16408TIP3 OH2 5797 3.145 1.829 9.100 -0.4161 0.3849 -0.1272 16408TIP3 H1 5798 3.094 1.818 9.020 0.5016 -0.5151 -0.6118 16408TIP3 H2 5799 3.236 1.823 9.072 0.0113 2.2171 0.6773 16409TIP3 OH2 5800 6.789 10.880 10.699 -0.2433 -0.3874 0.1536 16409TIP3 H1 5801 6.770 10.939 10.772 0.2142 0.4328 -0.3640 16409TIP3 H2 5802 6.833 10.805 10.739 1.6442 0.8567 0.5538 16410TIP3 OH2 5803 4.196 9.951 8.543 -0.0964 1.0636 -0.0820 16410TIP3 H1 5804 4.244 9.891 8.485 -1.2853 1.5792 -1.6819 16410TIP3 H2 5805 4.264 9.992 8.596 0.7622 -1.6000 1.0417 16411TIP3 OH2 5806 9.800 6.866 10.524 0.2525 -0.2412 0.1398 16411TIP3 H1 5807 9.876 6.830 10.479 2.1821 0.9167 2.2619 16411TIP3 H2 5808 9.797 6.820 10.608 -2.0119 -0.9314 -0.2545 16412TIP3 OH2 5809 7.436 8.939 9.129 0.0478 -0.4259 -0.0815 16412TIP3 H1 5810 7.459 9.030 9.146 0.3908 -0.3331 -1.0035 16412TIP3 H2 5811 7.517 8.898 9.100 0.3843 -1.5385 2.2042 16413TIP3 OH2 5812 8.291 7.431 13.416 -0.3321 0.1942 -0.1367 16413TIP3 H1 5813 8.228 7.448 13.487 -1.3779 -1.8547 -0.4769 16413TIP3 H2 5814 8.370 7.401 13.461 -0.8530 -0.7149 0.2007 16414TIP3 OH2 5815 1.314 0.673 0.095 0.7131 -0.1279 -0.6238 16414TIP3 H1 5816 1.398 0.695 0.134 0.2894 0.9898 -0.3128 16414TIP3 H2 5817 1.259 0.750 0.109 -0.4438 -0.9166 -0.5995 16415TIP3 OH2 5818 3.444 5.668 0.379 -0.0713 0.2324 1.0109 16415TIP3 H1 5819 3.465 5.668 0.286 2.5980 -2.5229 1.4304 16415TIP3 H2 5820 3.350 5.654 0.383 -0.0058 -1.4416 -1.3165 16416TIP3 OH2 5821 2.139 7.332 8.829 0.4285 -0.0956 -0.1487 16416TIP3 H1 5822 2.125 7.280 8.750 -1.1308 0.5147 -0.3045 16416TIP3 H2 5823 2.091 7.413 8.813 -0.4278 -0.2035 1.6776 16417TIP3 OH2 5824 0.261 3.311 9.749 -0.2247 -0.4198 -0.0586 16417TIP3 H1 5825 0.318 3.388 9.741 0.3241 -0.9813 -2.8936 16417TIP3 H2 5826 0.180 3.336 9.705 0.1941 -1.5979 -1.6023 16418TIP3 OH2 5827 9.230 3.332 9.985 -0.2475 -0.7854 0.0554 16418TIP3 H1 5828 9.161 3.370 10.039 1.0244 0.1034 1.1042 16418TIP3 H2 5829 9.254 3.402 9.924 0.8807 -0.4964 0.8160 16419TIP3 OH2 5830 11.334 5.317 0.142 -0.2446 0.4011 0.2717 16419TIP3 H1 5831 11.365 5.407 0.144 0.4612 0.1656 0.3085 16419TIP3 H2 5832 11.394 5.270 0.201 -0.5504 -0.1077 0.1825 16420TIP3 OH2 5833 2.074 2.892 11.570 -0.0976 -0.2761 0.1128 16420TIP3 H1 5834 2.064 2.814 11.625 0.6753 0.0084 0.6758 16420TIP3 H2 5835 2.169 2.901 11.559 -0.1924 0.4413 -0.1546 16421TIP3 OH2 5836 6.783 7.977 8.425 -0.3102 0.0488 -0.4112 16421TIP3 H1 5837 6.869 8.000 8.461 -0.4481 1.2421 -0.8015 16421TIP3 H2 5838 6.803 7.922 8.348 -0.0145 -2.3652 1.2737 16422TIP3 OH2 5839 9.528 5.237 1.824 -0.1148 -0.5420 -0.5636 16422TIP3 H1 5840 9.591 5.189 1.771 0.7632 0.3046 -0.3152 16422TIP3 H2 5841 9.530 5.326 1.788 -0.9600 -0.4300 -0.3588 16423TIP3 OH2 5842 1.018 7.945 13.259 0.1920 -0.0279 0.3360 16423TIP3 H1 5843 1.080 7.907 13.196 0.4274 0.3494 0.3378 16423TIP3 H2 5844 1.072 7.966 13.335 -0.2230 -1.2506 1.0103 16424TIP3 OH2 5845 1.914 5.562 12.107 -0.3159 0.2551 0.8811 16424TIP3 H1 5846 1.959 5.601 12.181 -1.9832 0.4035 1.8786 16424TIP3 H2 5847 1.840 5.620 12.090 -1.2829 -0.9978 0.6218 16425TIP3 OH2 5848 0.379 3.340 10.352 -0.2183 -1.5665 -0.2793 16425TIP3 H1 5849 0.365 3.342 10.447 0.9453 0.0854 -0.1094 16425TIP3 H2 5850 0.291 3.323 10.316 -1.3522 1.0299 1.0035 16426TIP3 OH2 5851 2.494 6.253 10.482 0.3208 -0.2158 -0.4667 16426TIP3 H1 5852 2.452 6.177 10.524 0.9691 -0.0153 0.5610 16426TIP3 H2 5853 2.425 6.290 10.426 -0.3682 -0.8541 -0.0612 16427TIP3 OH2 5854 0.880 6.107 11.372 0.6952 -0.7438 0.6689 16427TIP3 H1 5855 0.796 6.088 11.331 0.9357 0.2149 -0.3067 16427TIP3 H2 5856 0.935 6.031 11.350 0.6717 -0.4673 -0.3819 16428TIP3 OH2 5857 1.285 6.485 12.061 0.6211 -0.0348 0.1265 16428TIP3 H1 5858 1.306 6.576 12.081 -0.2360 0.1071 0.4579 16428TIP3 H2 5859 1.202 6.490 12.013 -0.3458 -0.7101 1.6440 16429TIP3 OH2 5860 3.575 7.458 2.851 -0.0671 0.6407 -0.4645 16429TIP3 H1 5861 3.588 7.405 2.772 2.3438 -0.9931 0.9187 16429TIP3 H2 5862 3.660 7.498 2.868 -0.5979 1.1472 1.1739 16430TIP3 OH2 5863 2.476 9.911 1.558 -0.5884 -0.2508 -0.7046 16430TIP3 H1 5864 2.422 9.987 1.535 0.4602 1.0249 0.7821 16430TIP3 H2 5865 2.504 9.875 1.474 -0.4315 1.5648 -1.4845 16431TIP3 OH2 5866 11.188 8.473 9.452 -0.1150 0.0037 0.3001 16431TIP3 H1 5867 11.108 8.492 9.402 -0.8528 -0.9457 1.0743 16431TIP3 H2 5868 11.234 8.407 9.400 -0.3969 -0.2696 0.3954 16432TIP3 OH2 5869 9.495 10.636 12.726 0.4509 -0.7178 0.2208 16432TIP3 H1 5870 9.494 10.569 12.794 -1.1738 -0.6985 0.2511 16432TIP3 H2 5871 9.438 10.705 12.760 0.5684 -0.1761 -0.6505 16433TIP3 OH2 5872 6.526 6.505 10.714 -0.0278 -0.8085 -0.2445 16433TIP3 H1 5873 6.469 6.531 10.787 0.4809 -2.0456 0.6365 16433TIP3 H2 5874 6.589 6.576 10.706 -2.3253 1.1879 -2.0361 16434TIP3 OH2 5875 6.384 9.024 13.355 -0.0289 0.4898 -0.0438 16434TIP3 H1 5876 6.320 9.024 13.426 -1.4989 2.0482 -1.2637 16434TIP3 H2 5877 6.366 9.105 13.307 0.6879 -0.6296 -2.3491 16435TIP3 OH2 5878 10.079 8.396 11.702 0.0224 -0.2653 -0.2166 16435TIP3 H1 5879 9.986 8.409 11.682 -0.3630 0.0688 1.6497 16435TIP3 H2 5880 10.083 8.389 11.797 1.9679 0.1501 -0.2174 16436TIP3 OH2 5881 5.151 8.477 0.676 0.0882 -0.0269 0.6761 16436TIP3 H1 5882 5.094 8.400 0.667 0.3608 -0.0844 -0.9723 16436TIP3 H2 5883 5.230 8.443 0.717 1.3959 -1.3898 -2.5727 16437TIP3 OH2 5884 8.718 6.246 3.162 -0.0058 -0.3625 -0.2216 16437TIP3 H1 5885 8.754 6.223 3.248 -0.9158 -0.5815 0.1083 16437TIP3 H2 5886 8.649 6.182 3.147 0.2425 -0.4128 -1.1882 16438TIP3 OH2 5887 7.949 5.826 0.986 0.4099 -0.1656 -0.3237 16438TIP3 H1 5888 7.970 5.757 0.924 2.3808 0.0816 0.0124 16438TIP3 H2 5889 8.003 5.900 0.960 -0.4771 0.7327 0.2952 16439TIP3 OH2 5890 8.225 9.675 11.368 -0.0596 0.3034 0.1585 16439TIP3 H1 5891 8.155 9.715 11.420 -1.2210 -0.6388 -0.6279 16439TIP3 H2 5892 8.184 9.598 11.328 2.0221 -1.6808 1.5434 16440TIP3 OH2 5893 10.714 4.776 2.160 0.4138 -0.0314 0.4919 16440TIP3 H1 5894 10.630 4.789 2.204 0.6235 -1.9972 1.5538 16440TIP3 H2 5895 10.696 4.710 2.093 1.2120 -0.8173 1.0422 16441TIP3 OH2 5896 11.146 1.450 12.572 0.5184 -0.5771 -0.1250 16441TIP3 H1 5897 11.202 1.372 12.581 -1.1532 -1.8109 0.0394 16441TIP3 H2 5898 11.187 1.500 12.501 0.5729 -2.6147 -1.6321 16442TIP3 OH2 5899 9.103 3.558 1.089 -0.1663 -0.2862 0.0102 16442TIP3 H1 5900 9.039 3.545 1.159 -0.7634 1.3339 -0.1966 16442TIP3 H2 5901 9.087 3.646 1.057 -0.2730 -1.1485 -2.5605 16443TIP3 OH2 5902 9.900 0.362 8.224 -0.3055 0.1189 -0.2985 16443TIP3 H1 5903 9.902 0.268 8.241 0.7996 0.4419 1.6517 16443TIP3 H2 5904 9.923 0.370 8.131 0.7445 -1.4978 -0.2192 16444TIP3 OH2 5905 5.518 11.223 0.714 0.3416 -0.2247 -0.3432 16444TIP3 H1 5906 5.442 11.279 0.694 -0.2654 -1.5853 -2.1649 16444TIP3 H2 5907 5.529 11.170 0.635 2.8902 -0.4358 0.0904 16445TIP3 OH2 5908 1.624 4.640 2.900 0.3443 0.1058 0.2337 16445TIP3 H1 5909 1.716 4.639 2.873 0.4242 3.1470 0.0060 16445TIP3 H2 5910 1.626 4.675 2.989 -0.6298 1.5745 -0.2839 16446TIP3 OH2 5911 2.644 1.275 9.275 0.2420 -0.1557 0.2869 16446TIP3 H1 5912 2.653 1.180 9.267 1.0649 -0.0286 -0.3540 16446TIP3 H2 5913 2.563 1.295 9.228 0.5809 -0.4239 -0.4166 16447TIP3 OH2 5914 6.829 6.907 4.160 0.5437 -0.3170 -0.4054 16447TIP3 H1 5915 6.736 6.907 4.138 0.7613 -0.2293 -1.3850 16447TIP3 H2 5916 6.873 6.926 4.077 1.3645 1.3479 0.3555 16448TIP3 OH2 5917 9.064 7.837 11.668 0.3027 -0.0176 -0.2606 16448TIP3 H1 5918 9.059 7.932 11.683 0.4404 0.3342 -2.1920 16448TIP3 H2 5919 8.973 7.811 11.654 0.4298 0.2053 -1.6344 16449TIP3 OH2 5920 2.867 1.261 12.102 -0.4087 0.1599 -0.2651 16449TIP3 H1 5921 2.811 1.184 12.096 -0.7768 0.3292 0.7576 16449TIP3 H2 5922 2.828 1.324 12.042 -0.9409 0.0482 -0.0421 16450TIP3 OH2 5923 1.354 0.854 9.634 0.1669 0.2914 0.1010 16450TIP3 H1 5924 1.307 0.810 9.563 0.9246 -1.0670 0.4196 16450TIP3 H2 5925 1.445 0.853 9.607 0.4132 0.1230 0.9130 16451TIP3 OH2 5926 6.491 0.985 1.948 -0.6892 0.2358 -0.0489 16451TIP3 H1 5927 6.433 1.056 1.921 -1.3889 0.0130 0.8051 16451TIP3 H2 5928 6.560 0.983 1.882 -0.3548 2.0526 0.2003 16452TIP3 OH2 5929 7.851 9.900 11.379 0.3176 -0.3975 -0.3141 16452TIP3 H1 5930 7.883 9.816 11.346 -0.8603 -1.6763 1.6354 16452TIP3 H2 5931 7.757 9.899 11.362 0.4274 0.9863 -1.1447 16453TIP3 OH2 5932 7.138 11.181 8.557 0.6256 -0.0020 -0.1320 16453TIP3 H1 5933 7.048 11.148 8.560 0.7260 -0.2117 1.7257 16453TIP3 H2 5934 7.177 11.152 8.639 2.4365 0.0209 -0.9370 16454TIP3 OH2 5935 4.837 6.380 10.085 0.5390 0.5496 0.1760 16454TIP3 H1 5936 4.926 6.347 10.076 1.0248 1.6540 0.8049 16454TIP3 H2 5937 4.824 6.389 10.179 -0.3626 0.1103 0.1085 16455TIP3 OH2 5938 2.691 6.447 9.680 -0.2307 0.0365 0.2949 16455TIP3 H1 5939 2.638 6.385 9.629 -2.9146 1.7721 0.7442 16455TIP3 H2 5940 2.731 6.504 9.614 0.0173 -0.4900 -0.0178 16456TIP3 OH2 5941 0.066 8.679 1.196 -0.1268 0.2747 0.6564 16456TIP3 H1 5942 0.150 8.664 1.153 0.3734 -1.4174 2.0890 16456TIP3 H2 5943 0.088 8.698 1.287 -1.2539 1.3469 0.7306 16457TIP3 OH2 5944 2.851 0.140 1.628 -0.6357 -0.0242 -0.3655 16457TIP3 H1 5945 2.898 0.176 1.552 0.5515 -0.8435 -0.0574 16457TIP3 H2 5946 2.763 0.176 1.621 -0.1241 1.1267 -1.2928 16458TIP3 OH2 5947 10.363 9.819 8.661 0.4398 -0.4572 -0.2999 16458TIP3 H1 5948 10.413 9.809 8.742 -0.8334 -0.2586 0.5328 16458TIP3 H2 5949 10.274 9.793 8.684 0.0221 -0.2689 -1.6124 16459TIP3 OH2 5950 11.132 11.382 9.544 0.0578 0.6668 0.2394 16459TIP3 H1 5951 11.051 11.432 9.558 -0.5447 -0.3941 0.6860 16459TIP3 H2 5952 11.125 11.350 9.455 -0.2975 0.1125 0.4577 16460TIP3 OH2 5953 0.707 6.649 0.926 -0.1407 0.2228 0.3054 16460TIP3 H1 5954 0.716 6.616 1.016 -1.3339 -1.2178 -0.0601 16460TIP3 H2 5955 0.612 6.654 0.912 -0.0133 -1.0462 -1.3512 16461TIP3 OH2 5956 1.510 2.431 11.974 -0.1888 -0.1937 0.2611 16461TIP3 H1 5957 1.418 2.458 11.975 0.1000 0.9168 -0.9975 16461TIP3 H2 5958 1.555 2.494 12.029 0.7082 3.0781 -3.7193 16462TIP3 OH2 5959 7.211 1.251 9.720 0.0829 0.1836 0.4705 16462TIP3 H1 5960 7.162 1.170 9.730 2.1248 -1.5893 -2.3165 16462TIP3 H2 5961 7.289 1.239 9.774 0.0259 0.6401 0.6616 16463TIP3 OH2 5962 3.353 10.435 11.775 0.2439 -0.1960 -0.1798 16463TIP3 H1 5963 3.426 10.483 11.738 -0.0400 -0.1567 -0.6985 16463TIP3 H2 5964 3.308 10.397 11.699 -0.3470 -0.1069 0.1165 16464TIP3 OH2 5965 4.761 8.405 3.343 -0.7704 -0.5059 -0.1275 16464TIP3 H1 5966 4.667 8.413 3.360 -0.6645 -0.4053 0.4468 16464TIP3 H2 5967 4.769 8.333 3.281 -1.1221 -1.5031 0.9454 16465TIP3 OH2 5968 3.778 11.435 8.509 0.0149 0.1753 -0.5328 16465TIP3 H1 5969 3.707 11.490 8.542 -0.6504 0.4140 -2.2603 16465TIP3 H2 5970 3.747 11.345 8.523 -0.1663 0.2646 -0.3570 16466TIP3 OH2 5971 10.425 9.330 9.446 -0.5887 0.0643 -0.1494 16466TIP3 H1 5972 10.423 9.237 9.469 2.8370 -0.3293 -0.8656 16466TIP3 H2 5973 10.414 9.332 9.351 0.3310 0.2413 -0.2660 16467TIP3 OH2 5974 7.168 1.446 10.889 0.1196 -0.3486 0.2414 16467TIP3 H1 5975 7.220 1.416 10.963 -1.9753 -1.1126 1.4772 16467TIP3 H2 5976 7.126 1.367 10.855 -1.3651 0.4193 0.2097 16468TIP3 OH2 5977 0.376 1.349 8.890 0.1724 -0.0160 -0.6061 16468TIP3 H1 5978 0.453 1.306 8.853 0.3381 0.2489 -0.5775 16468TIP3 H2 5979 0.314 1.353 8.818 -1.1607 -3.2448 0.1824 16469TIP3 OH2 5980 0.617 8.844 0.726 -0.7499 0.3281 -0.3388 16469TIP3 H1 5981 0.546 8.897 0.763 0.7610 0.3640 2.8960 16469TIP3 H2 5982 0.633 8.776 0.791 1.2016 -0.5896 -1.6688 16470TIP3 OH2 5983 4.837 10.219 1.818 -0.3722 -0.0205 0.5054 16470TIP3 H1 5984 4.784 10.172 1.753 -0.2940 0.1265 0.3357 16470TIP3 H2 5985 4.876 10.292 1.770 0.8337 -0.7268 0.3688 16471TIP3 OH2 5986 8.449 10.226 8.546 -0.2792 0.3964 0.4454 16471TIP3 H1 5987 8.409 10.140 8.537 -1.0153 0.7371 0.3588 16471TIP3 H2 5988 8.458 10.238 8.641 0.9187 -0.2564 0.4266 16472TIP3 OH2 5989 7.577 0.963 12.224 -0.2858 0.1189 0.8037 16472TIP3 H1 5990 7.608 0.986 12.137 -0.6428 0.2333 0.7064 16472TIP3 H2 5991 7.569 1.047 12.270 0.0105 0.0515 0.9872 16473TIP3 OH2 5992 8.614 7.656 0.587 0.6722 -0.6098 -0.1588 16473TIP3 H1 5993 8.663 7.715 0.643 -0.5151 1.0852 -0.7932 16473TIP3 H2 5994 8.538 7.631 0.639 1.4531 -2.0939 0.3153 16474TIP3 OH2 5995 10.164 8.579 12.132 0.0401 0.4406 -0.0100 16474TIP3 H1 5996 10.172 8.495 12.086 -0.4901 1.0146 -1.1910 16474TIP3 H2 5997 10.077 8.611 12.107 -0.3907 0.6482 1.6538 16475TIP3 OH2 5998 0.342 11.583 4.496 0.0001 0.3080 0.3675 16475TIP3 H1 5999 0.359 11.559 4.405 1.0517 1.2157 0.2990 16475TIP3 H2 6000 0.419 11.554 4.544 -0.3716 0.1855 0.9046 16476TIP3 OH2 6001 0.301 6.740 3.568 0.2010 0.7485 -0.2099 16476TIP3 H1 6002 0.292 6.664 3.626 -0.4649 0.0412 -1.1974 16476TIP3 H2 6003 0.216 6.745 3.523 0.2669 2.0387 -0.2046 16477TIP3 OH2 6004 6.800 3.034 10.301 0.2050 0.1177 0.4588 16477TIP3 H1 6005 6.707 3.053 10.292 -0.1263 -1.6218 -0.1340 16477TIP3 H2 6006 6.844 3.109 10.261 -1.0280 -0.4290 -2.1490 16478TIP3 OH2 6007 1.984 7.399 2.312 -0.6014 -0.1623 0.6088 16478TIP3 H1 6008 1.956 7.311 2.337 -1.7221 0.2288 0.7810 16478TIP3 H2 6009 2.063 7.385 2.259 0.4110 -1.1459 2.3062 16479TIP3 OH2 6010 9.023 5.554 11.106 0.3853 -0.2841 -0.1771 16479TIP3 H1 6011 9.074 5.634 11.095 -1.3507 0.5954 -2.6746 16479TIP3 H2 6012 9.003 5.525 11.017 -2.9125 -0.8802 0.6150 16480TIP3 OH2 6013 6.495 0.837 11.823 0.0910 0.2345 0.0832 16480TIP3 H1 6014 6.480 0.923 11.785 -0.6821 0.9315 1.8948 16480TIP3 H2 6015 6.456 0.776 11.760 1.6188 1.0487 -1.7869 16481TIP3 OH2 6016 7.989 10.160 8.093 0.0321 -0.7231 -0.3004 16481TIP3 H1 6017 7.934 10.187 8.167 1.7416 -0.2724 0.8631 16481TIP3 H2 6018 7.928 10.156 8.019 -1.3459 0.9601 0.6570 16482TIP3 OH2 6019 2.639 5.906 1.457 0.4822 0.3653 0.2395 16482TIP3 H1 6020 2.728 5.873 1.469 0.4953 0.2115 -0.2329 16482TIP3 H2 6021 2.628 5.972 1.525 1.0295 0.5262 0.1806 16483TIP3 OH2 6022 0.884 10.671 8.475 0.3900 -0.2006 -0.5688 16483TIP3 H1 6023 0.957 10.730 8.495 -1.4383 1.5674 1.3141 16483TIP3 H2 6024 0.905 10.590 8.521 0.5104 0.7834 1.1638 16484TIP3 OH2 6025 9.944 6.959 2.195 0.4717 -0.2369 -0.2273 16484TIP3 H1 6026 10.022 6.950 2.140 -0.2717 0.9172 -1.5669 16484TIP3 H2 6027 9.880 6.900 2.155 -0.0144 0.4665 -0.5092 16485TIP3 OH2 6028 1.922 7.674 10.057 -0.0606 -0.2881 0.4084 16485TIP3 H1 6029 1.869 7.619 9.999 -1.9010 2.0226 -0.2850 16485TIP3 H2 6030 1.858 7.727 10.105 1.4010 -1.7415 4.3530 16486TIP3 OH2 6031 10.194 2.359 1.513 0.1363 0.2502 -0.0547 16486TIP3 H1 6032 10.178 2.416 1.588 -1.4390 1.2860 -1.1175 16486TIP3 H2 6033 10.113 2.311 1.501 1.4164 -2.2968 0.7899 16487TIP3 OH2 6034 4.770 9.849 13.498 0.4895 0.3505 0.0856 16487TIP3 H1 6035 4.723 9.881 13.421 0.1676 3.2647 1.3414 16487TIP3 H2 6036 4.862 9.855 13.474 0.5673 4.0421 0.6881 16488TIP3 OH2 6037 6.485 10.991 10.641 0.3169 0.4326 -0.1895 16488TIP3 H1 6038 6.572 11.027 10.659 1.3727 -2.1943 0.3279 16488TIP3 H2 6039 6.500 10.900 10.617 -2.3198 -0.2340 0.2747 16489TIP3 OH2 6040 5.982 10.584 4.116 -0.1157 0.0468 0.1364 16489TIP3 H1 6041 6.060 10.638 4.101 0.1737 -0.2917 0.3931 16489TIP3 H2 6042 5.950 10.611 4.202 -0.2829 0.1887 0.0292 16490TIP3 OH2 6043 4.830 5.596 4.509 -0.7447 -0.3168 0.1887 16490TIP3 H1 6044 4.808 5.554 4.592 1.2986 -2.1627 -0.1219 16490TIP3 H2 6045 4.843 5.688 4.532 -0.4005 -0.7470 1.8927 16491TIP3 OH2 6046 7.579 0.036 9.472 0.3388 -0.5115 -0.5730 16491TIP3 H1 6047 7.605 -0.051 9.441 1.1326 -1.2360 1.8569 16491TIP3 H2 6048 7.548 0.021 9.562 4.1882 2.1339 1.4841 16492TIP3 OH2 6049 10.371 0.747 9.308 -0.2357 -0.2197 -0.4507 16492TIP3 H1 6050 10.420 0.799 9.372 1.0248 -0.4898 -1.1496 16492TIP3 H2 6051 10.283 0.739 9.345 0.3998 -0.2000 1.1479 16493TIP3 OH2 6052 9.883 4.228 10.546 0.4384 -0.4438 -0.1380 16493TIP3 H1 6053 9.935 4.269 10.615 -1.1017 -1.4755 1.7163 16493TIP3 H2 6054 9.914 4.269 10.465 0.4615 2.8258 1.3734 16494TIP3 OH2 6055 9.782 0.690 12.398 -0.5758 0.0999 -0.3571 16494TIP3 H1 6056 9.705 0.636 12.381 -0.4517 -0.0416 -0.4719 16494TIP3 H2 6057 9.784 0.700 12.494 -0.3821 -0.4171 -0.3046 16495TIP3 OH2 6058 3.487 4.188 11.948 -0.6969 0.6571 0.0317 16495TIP3 H1 6059 3.559 4.133 11.918 -0.6794 1.6861 -1.9729 16495TIP3 H2 6060 3.517 4.278 11.933 -1.2884 1.2257 1.8806 16496TIP3 OH2 6061 10.381 1.855 12.791 0.1583 -0.0668 -0.2779 16496TIP3 H1 6062 10.299 1.885 12.830 0.1346 1.2220 -1.2579 16496TIP3 H2 6063 10.444 1.924 12.809 0.6616 -0.3818 -0.7672 16497TIP3 OH2 6064 0.453 9.419 9.017 0.6368 0.4668 -0.5393 16497TIP3 H1 6065 0.479 9.398 8.928 -1.5120 -1.6973 -0.7484 16497TIP3 H2 6066 0.530 9.398 9.070 1.3904 0.2068 -1.7025 16498TIP3 OH2 6067 4.324 4.187 10.514 0.2784 -0.0608 0.3185 16498TIP3 H1 6068 4.372 4.119 10.561 0.0220 -0.1392 0.4705 16498TIP3 H2 6069 4.232 4.168 10.532 0.1874 0.0534 -0.0167 16499TIP3 OH2 6070 7.804 8.387 13.548 0.6863 0.3603 -0.3748 16499TIP3 H1 6071 7.745 8.456 13.580 1.1405 0.6646 -0.1869 16499TIP3 H2 6072 7.816 8.406 13.455 -1.3074 -1.0057 -0.9797 16500TIP3 OH2 6073 9.997 7.489 2.207 -0.1471 0.0072 -0.0651 16500TIP3 H1 6074 9.987 7.432 2.283 -2.2616 -0.3833 -0.5960 16500TIP3 H2 6075 10.051 7.438 2.146 3.7289 1.2543 1.9687 16501TIP3 OH2 6076 10.517 2.069 10.565 -0.2484 0.3386 -0.0107 16501TIP3 H1 6077 10.567 2.140 10.605 -0.2896 -0.0746 0.8170 16501TIP3 H2 6078 10.464 2.034 10.637 -0.1179 -0.6217 -0.3616 16502TIP3 OH2 6079 3.566 9.171 10.331 -0.1152 -0.0952 0.8083 16502TIP3 H1 6080 3.509 9.242 10.301 -1.0232 -0.5726 1.3637 16502TIP3 H2 6081 3.516 9.091 10.313 1.4429 -0.7186 -1.0549 16503TIP3 OH2 6082 9.889 11.274 11.683 0.2684 0.0632 0.1751 16503TIP3 H1 6083 9.799 11.292 11.711 1.1802 2.4658 1.9418 16503TIP3 H2 6084 9.913 11.349 11.628 1.6057 0.2306 0.9235 16504TIP3 OH2 6085 8.237 8.810 10.497 0.1792 0.3203 0.0740 16504TIP3 H1 6086 8.229 8.900 10.467 0.0650 0.1970 -0.2721 16504TIP3 H2 6087 8.330 8.789 10.487 0.3693 0.6848 0.9993 16505TIP3 OH2 6088 9.176 1.370 2.983 0.4265 0.1940 0.2797 16505TIP3 H1 6089 9.150 1.279 2.971 -1.2546 0.7031 -0.2692 16505TIP3 H2 6090 9.131 1.398 3.063 1.5745 0.3470 0.9039 16506TIP3 OH2 6091 7.241 1.908 2.441 0.1537 -0.2765 -0.6977 16506TIP3 H1 6092 7.180 1.854 2.390 -0.3086 0.9286 -1.4687 16506TIP3 H2 6093 7.244 1.991 2.394 -1.0883 1.2751 1.7753 16507TIP3 OH2 6094 5.203 11.154 12.881 -0.2526 0.1754 -0.0250 16507TIP3 H1 6095 5.227 11.237 12.922 -2.8768 1.0623 -0.1682 16507TIP3 H2 6096 5.182 11.176 12.791 -0.8789 -0.6759 -0.0979 16508TIP3 OH2 6097 3.101 4.349 2.135 0.1107 -0.0416 0.6277 16508TIP3 H1 6098 3.042 4.372 2.063 -0.4230 -0.3818 0.9478 16508TIP3 H2 6099 3.187 4.343 2.095 -0.1999 -0.3430 -0.0073 16509TIP3 OH2 6100 5.867 7.160 12.306 0.6336 0.5365 0.4173 16509TIP3 H1 6101 5.782 7.153 12.262 1.3062 -1.2149 -0.7144 16509TIP3 H2 6102 5.897 7.248 12.285 0.2331 0.2809 -1.4287 16510TIP3 OH2 6103 10.484 9.335 12.590 0.2771 -0.5313 -0.1764 16510TIP3 H1 6104 10.569 9.293 12.603 0.6518 -0.2224 -1.4823 16510TIP3 H2 6105 10.483 9.360 12.497 0.2069 2.6471 0.5591 16511TIP3 OH2 6106 2.768 7.009 12.092 -0.1653 0.5437 -0.4327 16511TIP3 H1 6107 2.792 7.100 12.075 1.5805 0.0408 -0.8398 16511TIP3 H2 6108 2.826 6.981 12.162 -0.5209 -0.3393 -0.4771 16512TIP3 OH2 6109 1.928 4.181 11.508 -0.3183 -0.2546 0.4560 16512TIP3 H1 6110 1.877 4.200 11.587 1.8701 0.3685 1.8275 16512TIP3 H2 6111 1.989 4.255 11.502 1.0088 -1.3896 -0.5587 16513TIP3 OH2 6112 4.442 0.618 0.917 -0.3010 0.2448 -0.3380 16513TIP3 H1 6113 4.479 0.672 0.847 1.4445 0.4106 0.6417 16513TIP3 H2 6114 4.519 0.589 0.967 -1.4963 0.5864 1.8153 16514TIP3 OH2 6115 8.966 9.747 1.274 0.6191 0.2259 -0.3473 16514TIP3 H1 6116 8.936 9.657 1.266 -0.8222 0.7089 -0.7116 16514TIP3 H2 6117 8.948 9.786 1.188 -0.9102 1.4423 0.4778 16515TIP3 OH2 6118 9.529 5.380 13.004 0.5573 -0.1581 -0.5604 16515TIP3 H1 6119 9.433 5.383 13.006 0.5617 0.0497 1.2159 16515TIP3 H2 6120 9.551 5.373 12.911 -1.1628 0.2255 -1.0344 16516TIP3 OH2 6121 4.930 11.093 8.563 0.1091 0.0600 -0.2033 16516TIP3 H1 6122 4.874 11.032 8.516 -0.7903 0.5222 0.2449 16516TIP3 H2 6123 4.918 11.072 8.656 -0.8970 1.4605 0.0167 16517TIP3 OH2 6124 8.802 0.760 11.451 -0.1373 -0.4897 0.3458 16517TIP3 H1 6125 8.853 0.679 11.453 0.1583 -0.3346 -0.6534 16517TIP3 H2 6126 8.852 0.821 11.506 0.5200 -0.4803 -0.2532 16518TIP3 OH2 6127 8.199 0.068 13.038 -0.0761 -0.0598 0.1537 16518TIP3 H1 6128 8.146 0.112 12.971 0.8523 -0.4175 -0.8663 16518TIP3 H2 6129 8.260 0.136 13.068 -0.3478 0.0410 0.4785 16519TIP3 OH2 6130 1.639 4.407 10.709 0.0800 -0.2284 -0.0146 16519TIP3 H1 6131 1.727 4.375 10.732 -0.1417 -0.5432 0.4190 16519TIP3 H2 6132 1.580 4.354 10.762 -0.2931 1.1608 1.0188 16520TIP3 OH2 6133 6.996 3.480 0.824 1.2416 -0.2340 -0.1421 16520TIP3 H1 6134 6.977 3.519 0.739 0.9989 -0.1317 -0.0401 16520TIP3 H2 6135 6.916 3.434 0.848 2.1025 -2.3902 -1.1240 16521TIP3 OH2 6136 8.712 9.639 9.398 0.6781 -0.2938 0.0562 16521TIP3 H1 6137 8.754 9.600 9.322 1.0940 1.5432 -0.6902 16521TIP3 H2 6138 8.778 9.636 9.467 0.4887 -1.4356 0.2147 16522TIP3 OH2 6139 7.080 10.727 12.032 0.3199 -0.4067 -0.0817 16522TIP3 H1 6140 7.118 10.702 12.116 -0.8065 0.0781 0.5984 16522TIP3 H2 6141 7.095 10.822 12.026 -2.7394 0.2998 1.3357 16523TIP3 OH2 6142 3.270 3.523 12.593 0.7802 -0.9189 -0.0090 16523TIP3 H1 6143 3.177 3.532 12.570 1.3372 0.1417 -2.1272 16523TIP3 H2 6144 3.317 3.565 12.521 2.8963 -0.3662 1.5771 16524TIP3 OH2 6145 0.528 8.369 13.220 0.2678 -0.1834 -0.2114 16524TIP3 H1 6146 0.610 8.373 13.171 0.6004 0.5975 0.3838 16524TIP3 H2 6147 0.536 8.292 13.276 0.5948 -0.1149 -0.1641 16525TIP3 OH2 6148 2.141 9.481 10.697 0.2299 -0.3847 0.3807 16525TIP3 H1 6149 2.063 9.433 10.667 0.7120 -0.8349 -0.1791 16525TIP3 H2 6150 2.128 9.493 10.791 -0.8809 0.2276 0.1715 16526TIP3 OH2 6151 0.912 2.149 11.189 -0.0978 -0.3830 0.2526 16526TIP3 H1 6152 0.843 2.083 11.194 1.0400 -1.8212 -1.5042 16526TIP3 H2 6153 0.884 2.208 11.119 -0.6142 0.3755 1.0970 16527TIP3 OH2 6154 10.651 2.066 10.182 -0.3816 -0.8924 -0.3056 16527TIP3 H1 6155 10.572 2.112 10.210 -0.9156 -1.1196 -1.3789 16527TIP3 H2 6156 10.619 1.983 10.146 0.2417 -0.5455 -1.7060 16528TIP3 OH2 6157 9.761 0.526 0.920 -0.0491 -0.0952 0.0695 16528TIP3 H1 6158 9.669 0.541 0.897 0.0543 0.2754 -0.1195 16528TIP3 H2 6159 9.808 0.598 0.878 0.2113 0.3298 1.0646 16529TIP3 OH2 6160 9.180 10.305 9.702 -0.3114 -0.0963 -0.0451 16529TIP3 H1 6161 9.220 10.323 9.617 0.0974 0.6670 0.2987 16529TIP3 H2 6162 9.235 10.238 9.742 -1.4826 -1.7621 -1.0735 16530TIP3 OH2 6163 10.925 11.568 9.562 0.0025 -0.0055 -0.1607 16530TIP3 H1 6164 10.866 11.568 9.487 -1.7219 2.2518 1.0912 16530TIP3 H2 6165 10.941 11.661 9.581 -1.1061 -0.3693 3.3079 16531TIP3 OH2 6166 0.045 1.800 11.124 0.1877 0.6407 -0.5195 16531TIP3 H1 6167 0.064 1.747 11.201 -1.7850 -0.4223 -0.6997 16531TIP3 H2 6168 0.097 1.761 11.054 0.7255 0.5863 -0.0976 16532TIP3 OH2 6169 11.281 8.040 1.705 0.1161 -0.2762 0.3933 16532TIP3 H1 6170 11.263 8.110 1.642 -1.4397 -0.8472 0.1639 16532TIP3 H2 6171 11.273 8.082 1.791 -0.1793 -0.0314 0.2480 16533TIP3 OH2 6172 3.255 10.427 9.757 0.0594 0.3081 -0.9840 16533TIP3 H1 6173 3.255 10.333 9.740 2.5379 0.0715 0.0165 16533TIP3 H2 6174 3.263 10.467 9.670 1.2484 -0.5033 -1.2709 16534TIP3 OH2 6175 6.895 0.380 0.510 0.0467 -0.6003 0.3624 16534TIP3 H1 6176 6.923 0.299 0.467 -0.1354 0.1105 -1.1262 16534TIP3 H2 6177 6.800 0.382 0.497 -0.1820 -0.9132 1.7796 16535TIP3 OH2 6178 3.173 6.846 1.278 0.2773 0.1062 0.3370 16535TIP3 H1 6179 3.186 6.931 1.322 -0.4064 0.5942 -0.3739 16535TIP3 H2 6180 3.078 6.835 1.275 0.2057 0.8111 -2.3064 16536TIP3 OH2 6181 9.779 3.130 8.840 -0.5366 0.1952 -0.0995 16536TIP3 H1 6182 9.717 3.145 8.769 -1.3574 0.0327 0.5578 16536TIP3 H2 6183 9.845 3.071 8.803 -0.5974 0.6278 -0.9059 16537TIP3 OH2 6184 5.654 6.105 10.543 0.7818 0.8013 -0.2469 16537TIP3 H1 6185 5.713 6.140 10.476 1.6296 -0.2585 -0.0737 16537TIP3 H2 6186 5.704 6.035 10.585 -1.0974 -1.1410 -1.0767 16538TIP3 OH2 6187 0.522 7.162 10.886 -0.3626 0.1302 0.7228 16538TIP3 H1 6188 0.559 7.208 10.811 -2.0315 0.6347 0.1629 16538TIP3 H2 6189 0.575 7.190 10.961 0.3815 0.7911 -0.0343 16539TIP3 OH2 6190 9.895 3.362 8.535 -0.3173 -0.3541 -0.2965 16539TIP3 H1 6191 9.922 3.451 8.556 -1.1222 0.4832 -2.5123 16539TIP3 H2 6192 9.822 3.372 8.474 -0.7863 -2.5365 -0.2001 16540TIP3 OH2 6193 6.854 1.562 11.925 0.5681 -0.0739 -0.3714 16540TIP3 H1 6194 6.932 1.517 11.894 0.2267 -0.0986 -1.2405 16540TIP3 H2 6195 6.791 1.492 11.943 0.4557 -0.0084 -0.5088 16541TIP3 OH2 6196 0.048 2.284 11.339 0.2618 0.5223 -0.0491 16541TIP3 H1 6197 0.108 2.209 11.343 -0.5194 -0.1913 -1.3477 16541TIP3 H2 6198 0.051 2.320 11.428 -0.4223 -1.9089 1.0509 16542TIP3 OH2 6199 10.558 7.717 11.731 -0.2592 -0.5253 0.5403 16542TIP3 H1 6200 10.542 7.755 11.818 -0.8659 1.0662 -0.2384 16542TIP3 H2 6201 10.642 7.754 11.704 -0.3038 -0.6532 0.2295 16543TIP3 OH2 6202 11.029 3.803 1.493 -0.2619 -0.2299 0.2194 16543TIP3 H1 6203 11.081 3.733 1.532 2.3893 0.1544 -2.2303 16543TIP3 H2 6204 11.094 3.871 1.473 -2.6054 2.7129 1.8626 16544TIP3 OH2 6205 3.088 5.964 11.380 0.4010 -0.7452 -0.0529 16544TIP3 H1 6206 3.062 5.902 11.449 -1.1051 2.3967 2.4422 16544TIP3 H2 6207 3.179 5.985 11.400 0.2051 -0.4303 0.5321 16545TIP3 OH2 6208 3.787 0.092 9.328 -0.0511 0.1967 0.1681 16545TIP3 H1 6209 3.799 0.165 9.389 -0.1330 0.9213 -0.6636 16545TIP3 H2 6210 3.868 0.042 9.334 1.2903 1.9924 -1.3641 16546TIP3 OH2 6211 11.181 11.251 10.964 0.0930 0.5595 -0.0851 16546TIP3 H1 6212 11.129 11.330 10.945 -1.5463 -0.3202 0.5510 16546TIP3 H2 6213 11.118 11.180 10.959 0.8582 -0.4011 2.4068 16547TIP3 OH2 6214 4.016 0.886 7.868 -0.6426 -0.2716 -0.4529 16547TIP3 H1 6215 3.933 0.892 7.915 -0.9759 -0.0119 -1.0669 16547TIP3 H2 6216 4.014 0.959 7.806 0.4878 0.3791 0.2195 16548TIP3 OH2 6217 1.384 0.516 11.012 -0.5266 0.1054 -0.0729 16548TIP3 H1 6218 1.401 0.555 11.098 0.0068 0.9376 -0.5475 16548TIP3 H2 6219 1.411 0.425 11.022 1.5954 0.6940 0.0360 16549TIP3 OH2 6220 1.302 11.541 12.756 0.2027 -0.5329 -0.5202 16549TIP3 H1 6221 1.229 11.553 12.817 0.7035 0.6137 -0.1118 16549TIP3 H2 6222 1.260 11.522 12.672 -0.5653 -0.2742 -0.2066 16550TIP3 OH2 6223 3.824 10.451 9.581 -0.3430 -0.2821 0.1343 16550TIP3 H1 6224 3.752 10.507 9.552 0.2939 0.4826 0.0060 16550TIP3 H2 6225 3.816 10.450 9.676 -1.4748 -1.5023 0.0527 16551TIP3 OH2 6226 0.961 1.010 8.382 -0.1406 -0.8323 -0.2685 16551TIP3 H1 6227 0.960 1.003 8.478 1.6145 -0.7260 -0.2051 16551TIP3 H2 6228 0.971 1.104 8.365 -3.1669 -0.4729 -0.6775 16552TIP3 OH2 6229 5.475 2.861 11.118 -0.0770 0.3054 -0.0947 16552TIP3 H1 6230 5.482 2.832 11.027 -1.5652 0.3880 -0.2520 16552TIP3 H2 6231 5.393 2.824 11.149 0.3935 0.3031 1.2212 16553TIP3 OH2 6232 6.735 4.319 2.863 -0.0934 0.0070 0.2879 16553TIP3 H1 6233 6.714 4.259 2.934 1.0139 -0.4146 0.2735 16553TIP3 H2 6234 6.715 4.270 2.783 0.7704 -0.3523 0.2770 16554TIP3 OH2 6235 6.600 9.890 10.496 0.0693 0.6548 -0.2389 16554TIP3 H1 6236 6.648 9.808 10.488 -1.5557 -0.3501 -0.1245 16554TIP3 H2 6237 6.649 9.952 10.443 0.0669 -0.9835 -2.2773 16555TIP3 OH2 6238 3.683 11.010 10.145 0.2938 -0.1877 0.4705 16555TIP3 H1 6239 3.641 10.957 10.214 1.3328 0.3691 1.5510 16555TIP3 H2 6240 3.772 11.025 10.176 0.5944 0.6297 -0.7073 16556TIP3 OH2 6241 10.919 7.562 0.905 0.0521 -0.1995 0.2688 16556TIP3 H1 6242 10.892 7.593 0.819 -0.7500 -1.0436 0.2087 16556TIP3 H2 6243 10.849 7.589 0.964 -0.6306 -1.7985 0.2280 16557TIP3 OH2 6244 3.743 11.060 11.319 0.4282 0.4512 0.4111 16557TIP3 H1 6245 3.783 10.987 11.366 -0.2070 -0.9174 -1.0523 16557TIP3 H2 6246 3.816 11.100 11.271 0.2479 -1.9395 -2.1352 16558TIP3 OH2 6247 2.281 9.206 10.795 0.0957 0.1096 0.5084 16558TIP3 H1 6248 2.374 9.228 10.801 -0.0127 0.1538 3.3076 16558TIP3 H2 6249 2.253 9.244 10.712 2.7177 -0.6422 -0.8334 16559TIP3 OH2 6250 2.701 4.957 12.909 0.3800 -0.3400 0.5238 16559TIP3 H1 6251 2.794 4.941 12.924 0.1444 -1.2715 1.0813 16559TIP3 H2 6252 2.658 4.923 12.987 -0.4917 -0.6775 -0.0838 16560TIP3 OH2 6253 7.797 5.987 9.869 -0.4509 1.1489 0.3237 16560TIP3 H1 6254 7.739 6.051 9.910 -0.2175 2.1155 -0.8024 16560TIP3 H2 6255 7.850 6.038 9.808 0.5393 0.0476 0.2210 16561TIP3 OH2 6256 1.850 4.766 10.635 0.1826 -0.3095 -0.3730 16561TIP3 H1 6257 1.776 4.734 10.585 0.3221 -0.0741 -0.7298 16561TIP3 H2 6258 1.890 4.834 10.580 0.0120 0.3396 0.2828 16562TIP3 OH2 6259 2.988 10.256 10.895 -0.7680 -0.7303 -0.2301 16562TIP3 H1 6260 2.903 10.254 10.852 0.1735 0.6176 -2.3462 16562TIP3 H2 6261 3.035 10.181 10.857 -0.5021 -0.5552 -0.2486 16563TIP3 OH2 6262 7.822 3.810 0.420 0.3157 0.6656 -0.2527 16563TIP3 H1 6263 7.798 3.869 0.492 -0.4815 -0.2364 0.2453 16563TIP3 H2 6264 7.768 3.839 0.347 -0.9567 -0.1499 0.3241 16564TIP3 OH2 6265 4.527 11.275 9.554 -0.1796 0.3815 -0.2621 16564TIP3 H1 6266 4.533 11.236 9.466 2.0831 -0.5485 0.2418 16564TIP3 H2 6267 4.435 11.302 9.562 -0.8953 -1.2545 -2.1760 16565TIP3 OH2 6268 3.264 1.705 0.517 -0.4295 0.2197 -0.0634 16565TIP3 H1 6269 3.226 1.781 0.473 0.3451 1.0065 0.5736 16565TIP3 H2 6270 3.301 1.741 0.598 -0.5973 -0.9486 0.5502 16566TIP3 OH2 6271 0.982 0.252 2.120 -0.8340 0.2736 0.3856 16566TIP3 H1 6272 1.038 0.330 2.116 -1.1324 0.5056 0.6434 16566TIP3 H2 6273 0.908 0.273 2.062 0.8732 -1.3067 -2.5878 16567TIP3 OH2 6274 10.001 9.982 2.341 0.6735 0.1330 0.6494 16567TIP3 H1 6275 9.979 10.010 2.430 -0.6988 -2.2741 1.1489 16567TIP3 H2 6276 9.920 9.991 2.292 1.3668 1.2352 -0.3610 16568TIP3 OH2 6277 3.583 5.588 0.607 0.1447 0.7169 0.0678 16568TIP3 H1 6278 3.530 5.621 0.534 -0.8759 -2.1399 -0.6341 16568TIP3 H2 6279 3.596 5.496 0.586 0.9317 0.1016 2.8864 16569TIP3 OH2 6280 4.561 2.791 11.952 -0.1773 0.4806 -0.4708 16569TIP3 H1 6281 4.560 2.748 11.866 -0.4179 0.0984 -0.2773 16569TIP3 H2 6282 4.582 2.882 11.932 -0.9648 0.5594 -1.0158 16570TIP3 OH2 6283 3.637 6.278 10.101 0.3076 0.0288 -0.4486 16570TIP3 H1 6284 3.662 6.271 10.009 -0.6582 0.7002 -0.7737 16570TIP3 H2 6285 3.551 6.237 10.105 0.3023 0.0964 0.1386 16571TIP3 OH2 6286 11.528 10.757 10.442 -0.2777 0.0808 0.0957 16571TIP3 H1 6287 11.482 10.683 10.403 -1.6892 1.1269 -0.3114 16571TIP3 H2 6288 11.528 10.825 10.374 -2.6032 1.8698 1.6933 16572TIP3 OH2 6289 4.602 6.233 9.950 -0.5961 -0.6488 -0.2146 16572TIP3 H1 6290 4.511 6.254 9.972 -0.3133 -1.7497 2.4060 16572TIP3 H2 6291 4.653 6.290 10.008 0.3189 -1.8190 0.1536 16573TIP3 OH2 6292 10.167 6.035 3.675 -0.1592 -0.0240 0.6882 16573TIP3 H1 6293 10.156 6.127 3.650 -0.8023 -0.6064 -1.3844 16573TIP3 H2 6294 10.245 6.034 3.730 -1.4095 2.0485 2.6242 16574TIP3 OH2 6295 10.264 5.393 11.565 0.2796 0.2962 -0.6285 16574TIP3 H1 6296 10.345 5.434 11.596 0.5218 -0.7556 0.1912 16574TIP3 H2 6297 10.243 5.327 11.632 -1.2842 0.5803 -0.8064 16575TIP3 OH2 6298 6.801 1.199 3.793 0.0181 0.4123 0.6371 16575TIP3 H1 6299 6.715 1.227 3.761 -0.1905 0.1117 0.9256 16575TIP3 H2 6300 6.781 1.130 3.856 0.5726 -1.2380 -0.9222 16576TIP3 OH2 6301 10.028 4.649 12.417 0.4714 0.9592 -0.3051 16576TIP3 H1 6302 9.944 4.674 12.378 -0.0392 -0.3765 -0.0954 16576TIP3 H2 6303 10.091 4.708 12.375 -0.6171 2.4030 -0.0305 16577TIP3 OH2 6304 2.385 6.052 0.450 0.0159 0.4095 0.0393 16577TIP3 H1 6305 2.391 6.141 0.483 0.6247 0.1069 0.7630 16577TIP3 H2 6306 2.296 6.045 0.415 0.0528 1.3722 -0.2610 16578TIP3 OH2 6307 8.018 3.331 0.864 -0.0413 1.0599 0.2367 16578TIP3 H1 6308 7.971 3.332 0.947 1.4168 -0.4820 1.1383 16578TIP3 H2 6309 8.095 3.277 0.880 2.4920 3.9916 -0.9536 16579TIP3 OH2 6310 3.914 2.500 1.263 0.0800 0.3281 0.0145 16579TIP3 H1 6311 3.862 2.577 1.240 0.7905 0.7904 -0.0524 16579TIP3 H2 6312 3.923 2.452 1.181 -1.8303 -0.7566 0.3699 16580TIP3 OH2 6313 9.791 9.525 12.155 0.1307 -0.2866 -0.0622 16580TIP3 H1 6314 9.824 9.610 12.129 -2.7471 0.9180 -0.1892 16580TIP3 H2 6315 9.869 9.473 12.174 1.9963 2.0934 -0.7551 16581TIP3 OH2 6316 9.788 8.359 12.344 -0.7277 0.2914 -0.1103 16581TIP3 H1 6317 9.702 8.355 12.386 -0.8571 0.2947 -0.3739 16581TIP3 H2 6318 9.806 8.452 12.335 0.3972 0.3650 2.1706 16582TIP3 OH2 6319 10.312 4.513 11.950 0.3228 0.0221 0.6484 16582TIP3 H1 6320 10.385 4.575 11.950 -1.6783 2.5577 1.0434 16582TIP3 H2 6321 10.292 4.499 12.043 0.1603 -0.4536 0.5447 16583TIP3 OH2 6322 1.051 5.443 11.683 0.0407 -0.6080 -0.0502 16583TIP3 H1 6323 1.112 5.384 11.639 -0.5346 -0.6925 -0.7498 16583TIP3 H2 6324 1.001 5.387 11.742 -0.4904 -0.8212 -0.6981 16584TIP3 OH2 6325 1.085 8.984 1.246 -0.2770 0.3691 -0.3218 16584TIP3 H1 6326 1.084 8.950 1.156 2.2405 1.5345 -0.8915 16584TIP3 H2 6327 1.144 9.059 1.242 0.9601 -0.3193 2.5470 16585TIP3 OH2 6328 2.721 0.159 9.954 -0.3422 -0.2931 -0.7713 16585TIP3 H1 6329 2.811 0.143 9.984 -0.4552 -1.0288 -0.8102 16585TIP3 H2 6330 2.692 0.234 10.005 -0.1212 -0.8036 0.1304 16586TIP3 OH2 6331 6.031 5.235 2.604 0.6318 0.4474 -0.4871 16586TIP3 H1 6332 6.029 5.324 2.638 0.9895 0.0388 0.6289 16586TIP3 H2 6333 6.091 5.238 2.530 1.2209 0.9699 0.0110 16587TIP3 OH2 6334 1.821 5.616 3.338 -0.4155 -0.0757 -0.2082 16587TIP3 H1 6335 1.773 5.690 3.302 -0.9025 0.0480 0.6651 16587TIP3 H2 6336 1.909 5.624 3.301 -0.9752 -0.1666 -1.6427 16588TIP3 OH2 6337 3.502 7.134 13.182 -0.1532 -0.0074 0.2761 16588TIP3 H1 6338 3.559 7.115 13.257 -0.9813 -1.3310 0.6074 16588TIP3 H2 6339 3.561 7.171 13.116 0.9100 -0.4262 0.9587 16589TIP3 OH2 6340 10.553 7.747 12.339 -0.2022 -0.0218 -0.6859 16589TIP3 H1 6341 10.641 7.755 12.303 0.9220 0.7311 1.9999 16589TIP3 H2 6342 10.505 7.697 12.273 2.5048 -1.3887 -1.7925 16590TIP3 OH2 6343 10.627 0.023 11.212 -0.3204 0.2675 1.0352 16590TIP3 H1 6344 10.683 -0.042 11.254 -0.1535 -0.0344 0.3542 16590TIP3 H2 6345 10.685 0.070 11.152 -0.3264 1.3737 1.8534 16591TIP3 OH2 6346 3.226 2.690 10.047 -0.7836 -0.6167 -0.4008 16591TIP3 H1 6347 3.184 2.718 10.128 1.2866 -0.1969 0.6018 16591TIP3 H2 6348 3.239 2.770 9.997 0.6804 -0.4080 0.2581 16592TIP3 OH2 6349 11.357 11.538 0.216 0.1875 0.8776 -0.1110 16592TIP3 H1 6350 11.268 11.502 0.212 1.1661 -1.8054 0.1926 16592TIP3 H2 6351 11.384 11.524 0.307 0.7153 2.2776 -0.0327 16593TIP3 OH2 6352 0.850 3.246 10.565 0.3361 -0.4745 -0.0616 16593TIP3 H1 6353 0.780 3.310 10.564 1.3438 0.7704 1.8392 16593TIP3 H2 6354 0.830 3.190 10.641 0.5007 -1.1934 -0.5364 16594TIP3 OH2 6355 2.751 1.557 10.841 0.3033 0.6012 -0.3713 16594TIP3 H1 6356 2.676 1.507 10.873 0.3377 1.0652 0.4558 16594TIP3 H2 6357 2.725 1.648 10.852 0.5232 0.7721 -1.1996 16595TIP3 OH2 6358 7.411 8.890 0.727 -0.4388 -0.8037 0.3490 16595TIP3 H1 6359 7.389 8.816 0.785 -1.3250 -0.9654 -0.1807 16595TIP3 H2 6360 7.440 8.849 0.646 -2.4048 -0.6225 -0.5114 16596TIP3 OH2 6361 3.139 11.361 9.635 -0.0416 -0.1252 -0.9182 16596TIP3 H1 6362 3.129 11.427 9.704 0.5918 0.1839 -1.1148 16596TIP3 H2 6363 3.233 11.355 9.622 -0.1458 -0.4142 -1.5370 16597TIP3 OH2 6364 1.930 2.683 12.864 0.5688 0.3023 -0.2485 16597TIP3 H1 6365 1.956 2.619 12.931 1.6766 0.5629 -0.3972 16597TIP3 H2 6366 1.913 2.763 12.914 2.5840 0.8450 -0.3277 16598TIP3 OH2 6367 3.028 3.649 1.636 -0.1454 0.3660 0.1372 16598TIP3 H1 6368 3.069 3.732 1.611 0.7949 0.4221 1.7641 16598TIP3 H2 6369 3.098 3.584 1.629 -0.0617 0.2461 1.7474 16599TIP3 OH2 6370 10.664 2.214 9.921 -0.5933 0.5170 1.3135 16599TIP3 H1 6371 10.744 2.186 9.876 -1.8075 -2.6771 0.8731 16599TIP3 H2 6372 10.679 2.192 10.012 -0.5886 0.9624 1.4239 16600TIP3 OH2 6373 3.930 6.882 0.596 0.4067 0.1076 -0.0784 16600TIP3 H1 6374 3.985 6.923 0.530 0.0983 -0.9035 -0.9912 16600TIP3 H2 6375 3.944 6.788 0.584 -0.9475 -0.1489 0.1692 16601TIP3 OH2 6376 3.431 4.652 11.546 0.3257 -0.1296 0.1236 16601TIP3 H1 6377 3.428 4.605 11.629 -0.4643 0.0222 0.1868 16601TIP3 H2 6378 3.524 4.669 11.531 0.4404 0.2091 1.1790 16602TIP3 OH2 6379 7.537 5.675 4.223 -0.1152 -0.0301 -0.2154 16602TIP3 H1 6380 7.537 5.668 4.127 1.0172 -0.7999 -0.1836 16602TIP3 H2 6381 7.555 5.768 4.240 -3.2521 0.7981 -0.6940 16603TIP3 OH2 6382 9.352 5.487 1.100 0.1934 0.0573 -0.2229 16603TIP3 H1 6383 9.295 5.454 1.170 0.6850 0.8674 0.5825 16603TIP3 H2 6384 9.301 5.558 1.059 0.6802 0.9172 0.6289 16604TIP3 OH2 6385 6.622 8.387 2.405 -0.4570 -0.4395 0.0095 16604TIP3 H1 6386 6.552 8.328 2.434 -1.6555 2.1765 3.0304 16604TIP3 H2 6387 6.584 8.434 2.331 -1.5424 0.1282 0.8896 16605TIP3 OH2 6388 0.675 4.012 11.301 -0.3735 -0.0373 -0.5487 16605TIP3 H1 6389 0.769 4.028 11.295 -0.0800 0.4174 2.8290 16605TIP3 H2 6390 0.668 3.917 11.304 0.5603 -0.1561 3.0430 16606TIP3 OH2 6391 5.217 11.491 13.222 0.2242 -0.0611 0.6604 16606TIP3 H1 6392 5.286 11.466 13.283 -0.0337 -0.3551 0.8322 16606TIP3 H2 6393 5.231 11.434 13.146 1.0055 0.8151 0.1197 16607TIP3 OH2 6394 7.153 6.054 0.162 -0.1173 0.4863 0.1709 16607TIP3 H1 6395 7.089 5.993 0.124 -0.6191 1.7964 -1.1831 16607TIP3 H2 6396 7.202 6.001 0.225 -0.6616 -1.2618 -0.8038 16608TIP3 OH2 6397 10.064 4.687 8.692 0.1958 -0.2292 0.0736 16608TIP3 H1 6398 9.997 4.733 8.641 -0.6512 0.7718 1.9923 16608TIP3 H2 6399 10.108 4.630 8.628 -1.4703 0.2061 -1.5414 16609TIP3 OH2 6400 4.119 2.731 12.796 0.3318 0.5888 -0.2634 16609TIP3 H1 6401 4.208 2.697 12.781 1.2853 2.6843 0.1691 16609TIP3 H2 6402 4.122 2.767 12.884 -0.7264 1.3285 -0.5081 16610TIP3 OH2 6403 0.585 10.576 9.020 -0.5772 -0.2787 0.4052 16610TIP3 H1 6404 0.678 10.599 9.013 -0.4635 -0.3199 1.5355 16610TIP3 H2 6405 0.584 10.480 9.025 -0.9051 -0.4898 -2.2698 16611TIP3 OH2 6406 3.726 2.297 0.699 0.7926 0.3056 0.1532 16611TIP3 H1 6407 3.812 2.284 0.657 -0.1297 0.1381 -1.8052 16611TIP3 H2 6408 3.676 2.219 0.675 -0.1971 0.8120 0.5356 16612TIP3 OH2 6409 9.869 0.311 1.044 -0.5601 0.4739 -0.4442 16612TIP3 H1 6410 9.827 0.382 0.997 -0.5955 0.9795 0.3365 16612TIP3 H2 6411 9.917 0.354 1.115 0.9557 -0.1102 -1.0573 16613TIP3 OH2 6412 3.304 1.664 4.970 -0.6259 0.3541 0.4070 16613TIP3 H1 6413 3.226 1.611 4.954 -1.0037 0.6921 1.1145 16613TIP3 H2 6414 3.366 1.603 5.011 -0.2377 -0.1008 -0.8053 16614TIP3 OH2 6415 10.072 0.633 10.667 -0.3347 -0.2695 0.2528 16614TIP3 H1 6416 10.030 0.588 10.741 0.8485 -1.0148 0.5055 16614TIP3 H2 6417 10.136 0.691 10.708 0.6556 -1.0275 -0.1767 16615TIP3 OH2 6418 11.437 2.439 11.259 -0.7173 0.1096 -0.5201 16615TIP3 H1 6419 11.384 2.375 11.211 1.4179 0.0160 -2.9697 16615TIP3 H2 6420 11.502 2.386 11.306 0.1766 0.3611 -1.4319 16616TIP3 OH2 6421 10.751 7.013 4.259 -0.1713 -0.4149 0.3118 16616TIP3 H1 6422 10.677 7.062 4.296 -0.3276 -0.6085 0.2594 16616TIP3 H2 6423 10.821 7.022 4.324 -0.4420 -0.7454 0.6515 16617TIP3 OH2 6424 7.586 5.572 1.169 0.3147 -0.3585 -0.5515 16617TIP3 H1 6425 7.675 5.607 1.156 0.1222 -0.6955 -3.3215 16617TIP3 H2 6426 7.597 5.477 1.163 -0.2907 -0.3752 -1.7029 16618TIP3 OH2 6427 5.368 9.037 10.089 0.2735 -1.0366 -0.4272 16618TIP3 H1 6428 5.313 9.022 10.167 0.0426 -1.6756 -0.6995 16618TIP3 H2 6429 5.346 8.964 10.031 2.6867 -2.3486 0.1677 16619TIP3 OH2 6430 2.689 10.712 0.816 -0.1081 0.1477 -0.1290 16619TIP3 H1 6431 2.610 10.659 0.830 1.6557 -2.8481 -0.6963 16619TIP3 H2 6432 2.753 10.677 0.879 1.5623 0.6710 -1.4662 16620TIP3 OH2 6433 4.511 9.413 12.069 -0.1197 -0.6272 -0.2278 16620TIP3 H1 6434 4.568 9.374 12.003 0.1348 -1.9391 0.7307 16620TIP3 H2 6435 4.558 9.400 12.152 -0.3965 1.0478 0.2273 16621TIP3 OH2 6436 7.998 4.813 10.164 -0.0715 -0.2322 -0.3727 16621TIP3 H1 6437 7.995 4.721 10.188 1.1759 -0.1992 -0.0357 16621TIP3 H2 6438 7.907 4.835 10.143 -0.5530 -1.2699 0.5062 16622TIP3 OH2 6439 10.952 2.094 1.523 0.3721 0.3862 -0.2105 16622TIP3 H1 6440 10.901 2.131 1.452 1.6519 1.1767 -0.7502 16622TIP3 H2 6441 11.036 2.139 1.519 2.2195 -2.8203 -1.1798 16623TIP3 OH2 6442 8.340 7.272 0.470 -0.1066 0.0984 -0.3107 16623TIP3 H1 6443 8.295 7.226 0.541 2.1931 -0.1962 1.0669 16623TIP3 H2 6444 8.277 7.336 0.438 -1.2854 0.1204 1.8952 16624TIP3 OH2 6445 5.243 5.726 10.494 -0.0712 0.5439 0.0508 16624TIP3 H1 6446 5.288 5.726 10.578 -1.1694 -0.2665 0.6575 16624TIP3 H2 6447 5.161 5.772 10.510 -0.8610 -0.7089 -0.2326 16625TIP3 OH2 6448 0.430 11.459 8.926 0.2926 0.2942 0.2751 16625TIP3 H1 6449 0.464 11.539 8.967 0.1407 0.3882 0.2212 16625TIP3 H2 6450 0.336 11.461 8.945 0.1299 0.6032 -0.5136 16626TIP3 OH2 6451 3.926 1.178 1.132 0.2843 0.2617 -0.3309 16626TIP3 H1 6452 3.978 1.118 1.078 -1.3301 -1.0872 -0.4642 16626TIP3 H2 6453 3.967 1.174 1.219 0.5533 -0.5761 -0.4874 16627TIP3 OH2 6454 3.784 10.269 11.844 0.1929 0.0273 0.4263 16627TIP3 H1 6455 3.773 10.183 11.886 0.0850 -0.3848 -0.4220 16627TIP3 H2 6456 3.700 10.313 11.859 -0.7342 -1.0233 -1.3408 16628TIP3 OH2 6457 2.962 11.320 12.370 -0.2548 -0.3542 0.4108 16628TIP3 H1 6458 2.941 11.300 12.461 2.3844 0.6979 1.3423 16628TIP3 H2 6459 3.031 11.257 12.347 -1.0316 -0.7489 -0.9711 16629TIP3 OH2 6460 2.221 9.624 9.533 0.1394 -0.1427 0.2906 16629TIP3 H1 6461 2.178 9.578 9.461 0.5683 0.3966 -0.3214 16629TIP3 H2 6462 2.284 9.682 9.490 0.7362 -0.1574 1.1190 16630TIP3 OH2 6463 1.498 9.701 9.546 0.0438 0.2979 -0.6518 16630TIP3 H1 6464 1.516 9.742 9.630 0.9390 -1.4138 0.0450 16630TIP3 H2 6465 1.561 9.740 9.486 1.9651 -1.0788 0.3452 16631TIP3 OH2 6466 1.119 11.122 10.113 0.5346 -0.3301 0.3866 16631TIP3 H1 6467 1.135 11.046 10.058 0.4036 -0.7736 0.9399 16631TIP3 H2 6468 1.069 11.182 10.058 -2.4139 -2.0639 0.8993 16632TIP3 OH2 6469 11.082 6.420 9.142 -0.0362 -0.4841 0.5401 16632TIP3 H1 6470 11.155 6.383 9.092 -1.1124 -0.6469 -0.9730 16632TIP3 H2 6471 11.101 6.513 9.146 0.7145 -0.6422 0.9891 16633TIP3 OH2 6472 7.202 8.345 10.640 0.4758 0.2132 -0.2103 16633TIP3 H1 6473 7.183 8.413 10.575 1.2667 0.3932 -0.2625 16633TIP3 H2 6474 7.239 8.273 10.589 2.7569 1.0175 0.2046 16634TIP3 OH2 6475 8.909 5.924 11.842 -0.8325 -0.4341 -0.8362 16634TIP3 H1 6476 8.848 5.998 11.834 0.0246 0.2917 -0.7786 16634TIP3 H2 6477 8.857 5.847 11.817 -2.0075 0.0533 -0.0209 16635TIP3 OH2 6478 9.108 8.062 0.042 -0.8657 0.1777 0.2617 16635TIP3 H1 6479 9.091 8.152 0.013 -1.5170 -0.3269 -0.9978 16635TIP3 H2 6480 9.203 8.057 0.049 -0.6765 0.3985 -1.6422 16636TIP3 OH2 6481 3.290 9.413 9.244 0.0302 -0.2329 0.2001 16636TIP3 H1 6482 3.237 9.491 9.260 -0.9621 -0.7436 -0.5109 16636TIP3 H2 6483 3.343 9.435 9.168 0.5268 0.1165 0.6398 16637TIP3 OH2 6484 4.484 3.266 1.713 -0.3851 0.0615 -0.2674 16637TIP3 H1 6485 4.560 3.256 1.772 -0.3860 0.6675 -0.1615 16637TIP3 H2 6486 4.451 3.354 1.731 -1.4526 -0.3902 0.0822 16638TIP3 OH2 6487 5.217 11.428 1.837 0.0141 -0.0490 -0.3444 16638TIP3 H1 6488 5.192 11.466 1.921 2.1649 0.1091 0.2802 16638TIP3 H2 6489 5.179 11.488 1.772 0.5874 1.3653 0.5781 16639TIP3 OH2 6490 11.118 2.368 12.651 -0.4144 -0.3088 -0.2646 16639TIP3 H1 6491 11.100 2.436 12.586 2.0621 0.2895 -0.4404 16639TIP3 H2 6492 11.145 2.417 12.729 0.6592 -1.0598 -0.1485 16640TIP3 OH2 6493 8.461 4.565 3.259 -0.2053 -0.6864 0.1491 16640TIP3 H1 6494 8.547 4.597 3.286 -0.0026 -2.0768 1.2710 16640TIP3 H2 6495 8.477 4.522 3.175 0.0542 -0.2961 -0.0023 16641TIP3 OH2 6496 9.644 11.107 10.859 -0.6970 0.0248 0.1758 16641TIP3 H1 6497 9.695 11.063 10.927 -0.1772 0.4236 0.0580 16641TIP3 H2 6498 9.595 11.037 10.816 -0.0856 -0.4026 0.1589 16642TIP3 OH2 6499 2.822 8.668 0.972 0.5043 0.0116 0.1698 16642TIP3 H1 6500 2.856 8.611 0.902 1.2337 0.8544 -0.1731 16642TIP3 H2 6501 2.738 8.699 0.939 0.5464 -0.1073 -0.0513 16643TIP3 OH2 6502 0.065 9.394 11.581 0.2313 -0.3151 -0.1330 16643TIP3 H1 6503 0.022 9.361 11.660 -1.0042 2.0135 0.2677 16643TIP3 H2 6504 0.013 9.360 11.509 0.8342 -1.7317 0.0794 16644TIP3 OH2 6505 6.266 6.962 0.521 0.0681 -0.2305 -0.0769 16644TIP3 H1 6506 6.269 6.923 0.608 0.4704 -0.9205 -0.3861 16644TIP3 H2 6507 6.181 7.007 0.518 1.0029 1.7665 1.4539 16645TIP3 OH2 6508 2.334 4.729 12.322 0.1458 -0.0954 -0.1235 16645TIP3 H1 6509 2.394 4.716 12.395 -1.6906 0.4081 1.5499 16645TIP3 H2 6510 2.299 4.816 12.335 1.1586 0.8183 -2.7438 16646TIP3 OH2 6511 7.288 2.611 13.208 -0.4290 -0.1595 0.2952 16646TIP3 H1 6512 7.218 2.623 13.143 0.7336 0.7237 -0.8343 16646TIP3 H2 6513 7.249 2.642 13.290 -1.4290 0.1508 -0.2730 16647TIP3 OH2 6514 5.830 -0.005 12.026 0.5297 -0.1574 0.0057 16647TIP3 H1 6515 5.838 0.050 12.104 -1.4439 -0.1720 0.2536 16647TIP3 H2 6516 5.874 0.045 11.958 -0.7069 1.5075 0.3565 16648TIP3 OH2 6517 3.261 2.084 3.369 0.7189 0.1295 0.6221 16648TIP3 H1 6518 3.299 2.082 3.457 1.0950 0.3641 0.4711 16648TIP3 H2 6519 3.211 2.165 3.366 0.8360 0.2006 0.5698 16649TIP3 OH2 6520 0.503 11.068 8.867 -0.0057 -0.2559 -0.0027 16649TIP3 H1 6521 0.560 11.123 8.813 -0.8105 0.5170 -0.0846 16649TIP3 H2 6522 0.521 11.096 8.957 2.0996 -2.2604 0.2747 16650TIP3 OH2 6523 2.898 1.518 10.030 0.6388 0.3062 -0.4945 16650TIP3 H1 6524 2.922 1.560 9.947 1.1051 -1.0119 -1.0730 16650TIP3 H2 6525 2.971 1.458 10.047 -0.3695 -0.8536 -0.1595 16651TIP3 OH2 6526 1.912 2.978 8.797 0.4466 0.2480 0.0615 16651TIP3 H1 6527 1.960 2.985 8.714 -0.5621 -1.7260 -0.7508 16651TIP3 H2 6528 1.872 2.892 8.794 0.3608 0.1316 2.6362 16652TIP3 OH2 6529 2.749 1.110 9.044 0.0684 0.3488 0.2164 16652TIP3 H1 6530 2.801 1.123 8.964 -0.8767 -2.8978 -1.1215 16652TIP3 H2 6531 2.673 1.167 9.033 0.5377 0.8248 -0.6404 16653TIP3 OH2 6532 4.756 7.997 3.580 0.4919 -0.0261 -0.3594 16653TIP3 H1 6533 4.825 8.029 3.637 -0.2381 -0.7706 0.9962 16653TIP3 H2 6534 4.692 8.068 3.577 0.6909 0.1466 -0.5332 16654TIP3 OH2 6535 1.323 1.726 4.096 -0.6030 -0.0400 0.0975 16654TIP3 H1 6536 1.261 1.789 4.131 -0.4539 1.1284 -1.5979 16654TIP3 H2 6537 1.273 1.676 4.031 0.5936 2.4909 -3.0558 16655TIP3 OH2 6538 9.028 3.742 9.097 -0.0317 0.5850 0.0811 16655TIP3 H1 6539 8.941 3.769 9.126 -0.4369 1.9168 -2.1646 16655TIP3 H2 6540 9.084 3.756 9.173 -1.6647 0.1780 1.4207 16656TIP3 OH2 6541 6.486 2.771 3.053 -0.2640 0.3216 0.3020 16656TIP3 H1 6542 6.525 2.688 3.080 -0.9016 0.0483 0.4121 16656TIP3 H2 6543 6.552 2.813 2.998 0.0961 -0.2156 0.3241 16657TIP3 OH2 6544 11.308 2.206 11.801 -0.2310 0.2254 0.0494 16657TIP3 H1 6545 11.231 2.181 11.750 0.0287 0.1178 -0.2963 16657TIP3 H2 6546 11.308 2.148 11.877 1.0471 -1.7456 -1.3524 16658TIP3 OH2 6547 0.898 5.565 9.191 0.3601 -0.2870 0.2342 16658TIP3 H1 6548 0.830 5.619 9.152 -0.8156 -0.8263 1.4276 16658TIP3 H2 6549 0.937 5.621 9.259 0.3794 -0.3222 0.2530 16659TIP3 OH2 6550 0.326 7.603 9.253 -0.5980 -0.0079 -0.3118 16659TIP3 H1 6551 0.306 7.696 9.254 1.1754 0.4013 -0.4143 16659TIP3 H2 6552 0.250 7.562 9.295 -2.0580 1.3218 -1.5470 16660TIP3 OH2 6553 5.613 7.816 11.940 -0.2633 0.4070 -0.1974 16660TIP3 H1 6554 5.659 7.856 12.013 0.4627 -4.0442 2.1388 16660TIP3 H2 6555 5.522 7.809 11.970 0.1778 -2.1390 0.8809 16661TIP3 OH2 6556 11.011 2.386 12.132 0.3578 -0.5212 0.4127 16661TIP3 H1 6557 10.915 2.377 12.127 -0.0399 2.8906 -0.5159 16661TIP3 H2 6558 11.039 2.311 12.184 -2.7021 -2.1565 -0.0528 16662TIP3 OH2 6559 10.560 10.307 2.311 0.1024 -0.6391 0.4851 16662TIP3 H1 6560 10.655 10.312 2.325 0.4184 0.7613 -1.6195 16662TIP3 H2 6561 10.523 10.362 2.380 0.8735 -0.6433 0.9166 16663TIP3 OH2 6562 10.978 7.388 8.765 -0.2786 -0.1373 -0.3155 16663TIP3 H1 6563 11.019 7.465 8.725 -1.4579 0.0173 -1.3112 16663TIP3 H2 6564 11.019 7.380 8.851 -1.5925 2.8912 0.7166 16664TIP3 OH2 6565 0.737 4.471 10.552 0.1733 -0.2919 -0.6132 16664TIP3 H1 6566 0.721 4.504 10.463 -0.8519 -1.4306 -0.8873 16664TIP3 H2 6567 0.718 4.545 10.609 0.5315 0.3643 -1.3292 16665TIP3 OH2 6568 6.352 2.705 9.794 -0.0402 -0.2326 0.3117 16665TIP3 H1 6569 6.342 2.727 9.887 2.1881 0.7627 0.3586 16665TIP3 H2 6570 6.366 2.610 9.793 -0.3967 -0.2954 0.9581 16666TIP3 OH2 6571 1.872 1.494 -0.006 0.4820 -0.5995 -0.2584 16666TIP3 H1 6572 1.914 1.506 0.079 -1.5015 0.5261 0.6467 16666TIP3 H2 6573 1.815 1.418 0.005 -2.2863 1.4410 0.5978 16667TIP3 OH2 6574 7.080 10.893 8.394 0.1321 -0.4333 0.5244 16667TIP3 H1 6575 7.163 10.931 8.367 0.0385 -0.1826 0.5868 16667TIP3 H2 6576 7.023 10.902 8.318 0.7416 -2.3875 -0.2076 16668TIP3 OH2 6577 10.519 5.960 1.123 -0.4781 0.4706 0.7375 16668TIP3 H1 6578 10.451 5.950 1.056 1.3149 -0.4209 -1.0213 16668TIP3 H2 6579 10.470 5.987 1.202 -2.7034 1.1645 -0.7715 16669TIP3 OH2 6580 7.526 5.222 10.918 -0.1363 -0.5287 0.2902 16669TIP3 H1 6581 7.560 5.137 10.892 0.1222 -0.5529 0.7036 16669TIP3 H2 6582 7.564 5.284 10.855 -2.0866 -0.9630 -1.4414 16670TIP3 OH2 6583 8.503 3.070 0.259 -0.1307 0.2456 -0.4773 16670TIP3 H1 6584 8.541 2.989 0.293 -2.1419 0.4501 2.6326 16670TIP3 H2 6585 8.559 3.139 0.295 0.8866 0.3366 -2.1524 16671TIP3 OH2 6586 10.532 0.498 10.763 -0.0718 0.4814 -0.0820 16671TIP3 H1 6587 10.586 0.420 10.770 -0.3997 0.1988 -0.6005 16671TIP3 H2 6588 10.462 0.473 10.702 0.7004 1.6518 -1.5292 16672TIP3 OH2 6589 2.749 2.359 10.089 0.5874 -0.1217 0.0591 16672TIP3 H1 6590 2.719 2.302 10.159 -0.2491 -0.3484 -0.4658 16672TIP3 H2 6591 2.827 2.316 10.055 -0.4578 -1.4269 -0.8493 16673TIP3 OH2 6592 9.836 0.778 0.188 -0.1682 0.6421 -0.1373 16673TIP3 H1 6593 9.910 0.724 0.159 -0.2535 -0.2642 1.2771 16673TIP3 H2 6594 9.811 0.826 0.109 1.3692 0.3286 -0.8706 16674TIP3 OH2 6595 1.537 1.905 10.856 -0.0590 0.7032 0.6557 16674TIP3 H1 6596 1.556 1.992 10.820 -0.6741 1.2081 1.5058 16674TIP3 H2 6597 1.615 1.853 10.835 -1.3722 0.1533 -3.7180 16675TIP3 OH2 6598 5.912 8.340 9.872 -0.1506 -0.0079 -0.2329 16675TIP3 H1 6599 5.976 8.410 9.876 1.6514 -1.6114 2.3557 16675TIP3 H2 6600 5.959 8.266 9.833 -1.1338 -0.5848 -0.3841 16676TIP3 OH2 6601 4.573 9.264 10.303 0.1970 0.4577 0.2958 16676TIP3 H1 6602 4.536 9.351 10.308 -1.9264 -0.4186 0.8120 16676TIP3 H2 6603 4.591 9.251 10.210 -0.8597 0.8987 0.0233 16677TIP3 OH2 6604 10.250 7.178 1.732 -0.2244 -0.2923 -0.0200 16677TIP3 H1 6605 10.308 7.103 1.741 -0.4096 -0.3190 1.0164 16677TIP3 H2 6606 10.305 7.246 1.693 -0.1684 -1.0784 -1.3781 16678TIP3 OH2 6607 5.437 5.751 10.714 -0.1828 0.2324 -0.7388 16678TIP3 H1 6608 5.502 5.744 10.784 -1.4538 1.2760 0.5870 16678TIP3 H2 6609 5.424 5.845 10.703 1.5061 0.2394 -3.8753 16679TIP3 OH2 6610 6.882 6.756 3.647 0.4085 0.4606 0.4226 16679TIP3 H1 6611 6.921 6.821 3.588 0.1851 0.4247 0.2312 16679TIP3 H2 6612 6.916 6.778 3.733 -0.1537 1.2229 0.4644 16680TIP3 OH2 6613 8.122 0.115 9.573 0.5797 -0.2879 0.0360 16680TIP3 H1 6614 8.183 0.144 9.506 1.0770 -0.1099 0.5532 16680TIP3 H2 6615 8.117 0.020 9.562 -2.0339 0.0123 -2.4876 16681TIP3 OH2 6616 5.428 9.353 9.069 0.2733 1.0866 -0.4982 16681TIP3 H1 6617 5.499 9.337 9.131 -0.6159 2.1086 0.8326 16681TIP3 H2 6618 5.413 9.268 9.028 2.9018 1.0422 -1.5613 16682TIP3 OH2 6619 3.871 2.616 10.467 0.2064 0.3121 -0.1993 16682TIP3 H1 6620 3.887 2.527 10.496 0.4081 0.0293 -1.1367 16682TIP3 H2 6621 3.816 2.655 10.535 1.2375 -0.0926 0.8755 16683TIP3 OH2 6622 2.258 9.185 11.682 -0.1741 -0.2865 0.3711 16683TIP3 H1 6623 2.336 9.136 11.708 0.5923 1.4620 1.5041 16683TIP3 H2 6624 2.276 9.275 11.709 -2.7268 0.1087 0.9950 16684TIP3 OH2 6625 9.028 9.506 11.896 0.3778 0.1081 -0.1011 16684TIP3 H1 6626 9.112 9.511 11.850 0.6463 -0.7693 0.2649 16684TIP3 H2 6627 9.018 9.591 11.938 1.6081 -0.1174 0.7253 16685TIP3 OH2 6628 3.812 8.714 8.706 0.1580 0.2523 0.6706 16685TIP3 H1 6629 3.875 8.674 8.646 -1.5948 -0.1843 -0.9863 16685TIP3 H2 6630 3.770 8.640 8.750 -1.9307 0.2088 -1.1923 16686TIP3 OH2 6631 7.376 0.956 12.684 0.2696 0.3825 0.0979 16686TIP3 H1 6632 7.467 0.943 12.711 0.1862 -1.2419 -0.2692 16686TIP3 H2 6633 7.343 1.023 12.743 0.6952 -1.5519 2.6880 16687TIP3 OH2 6634 7.475 3.676 10.350 -0.0068 0.0724 0.0302 16687TIP3 H1 6635 7.429 3.686 10.266 -0.2165 0.8109 0.2326 16687TIP3 H2 6636 7.551 3.733 10.343 -0.1608 0.3300 0.4406 16688TIP3 OH2 6637 0.076 11.370 1.601 0.5287 0.3449 0.1290 16688TIP3 H1 6638 -0.001 11.352 1.548 -0.1658 2.3941 0.3363 16688TIP3 H2 6639 0.070 11.309 1.674 -1.2683 0.8770 0.4765 16689TIP3 OH2 6640 6.290 7.999 9.267 -0.1689 -0.0563 -0.2018 16689TIP3 H1 6641 6.322 8.039 9.186 -1.3975 1.5624 0.0582 16689TIP3 H2 6642 6.299 7.905 9.253 -0.1792 0.1942 -2.1498 16690TIP3 OH2 6643 2.073 8.492 9.308 -0.3595 -0.7466 0.0685 16690TIP3 H1 6644 2.109 8.511 9.395 1.4496 -1.1481 -0.5618 16690TIP3 H2 6645 2.047 8.577 9.273 0.8293 -0.3171 0.1947 16691TIP3 OH2 6646 5.892 11.238 10.542 0.4395 -0.1434 -0.8089 16691TIP3 H1 6647 5.799 11.255 10.524 0.4025 0.5123 -0.0562 16691TIP3 H2 6648 5.931 11.227 10.456 -0.7572 -2.8307 -1.1153 16692TIP3 OH2 6649 6.799 10.393 10.330 -0.4434 0.8194 0.0100 16692TIP3 H1 6650 6.786 10.319 10.389 -0.3830 1.4447 0.8219 16692TIP3 H2 6651 6.894 10.404 10.324 -0.3313 -0.6034 -1.9600 16693TIP3 OH2 6652 0.470 8.168 9.048 0.1190 0.3474 0.6653 16693TIP3 H1 6653 0.479 8.240 8.985 1.4602 0.5338 1.0270 16693TIP3 H2 6654 0.548 8.176 9.104 -0.6451 -0.2927 1.8546 16694TIP3 OH2 6655 1.173 9.868 2.556 0.1690 0.0082 0.3578 16694TIP3 H1 6656 1.223 9.833 2.629 -0.3304 1.1656 1.2858 16694TIP3 H2 6657 1.112 9.799 2.533 2.0031 -1.3711 -0.6787 16695TIP3 OH2 6658 2.847 10.485 1.603 0.1366 -0.2845 0.0489 16695TIP3 H1 6659 2.907 10.539 1.553 1.1146 0.7493 2.2067 16695TIP3 H2 6660 2.786 10.547 1.643 -0.1599 -0.9845 0.7149 16696TIP3 OH2 6661 6.980 4.973 11.683 -0.0522 -0.0691 0.0124 16696TIP3 H1 6662 7.003 5.059 11.717 2.7096 -1.0815 0.9810 16696TIP3 H2 6663 6.993 4.914 11.757 -2.0401 -1.3667 -0.5808 16697TIP3 OH2 6664 9.737 9.960 1.669 0.0707 0.2216 0.2779 16697TIP3 H1 6665 9.795 10.028 1.705 -0.5982 0.5429 0.7617 16697TIP3 H2 6666 9.740 9.889 1.733 1.4921 -0.6373 -0.6606 16698TIP3 OH2 6667 0.745 7.776 10.349 0.4142 0.0740 -0.1220 16698TIP3 H1 6668 0.688 7.771 10.272 -2.6281 -1.2194 2.0040 16698TIP3 H2 6669 0.751 7.870 10.368 1.4531 0.4422 -2.0029 16699TIP3 OH2 6670 8.783 10.744 9.715 0.3037 0.1903 0.3014 16699TIP3 H1 6671 8.838 10.667 9.700 -0.6605 -0.4643 0.0423 16699TIP3 H2 6672 8.698 10.720 9.680 -0.3223 0.9624 1.2445 16700TIP3 OH2 6673 2.604 3.691 12.700 0.8176 -0.1235 0.3416 16700TIP3 H1 6674 2.574 3.737 12.778 2.4592 0.6360 0.5701 16700TIP3 H2 6675 2.553 3.728 12.629 2.1635 2.2238 0.5049 16701TIP3 OH2 6676 2.627 8.387 10.121 0.2907 0.0419 0.1016 16701TIP3 H1 6677 2.626 8.292 10.133 0.4064 0.0836 0.4669 16701TIP3 H2 6678 2.718 8.407 10.097 0.6775 0.2396 1.6343 16702TIP3 OH2 6679 3.596 10.057 11.354 -0.3348 -0.3267 0.2634 16702TIP3 H1 6680 3.626 10.140 11.392 -2.7108 0.4992 0.4635 16702TIP3 H2 6681 3.638 10.054 11.268 -1.7088 2.1081 -0.5737 16703TIP3 OH2 6682 8.360 10.213 11.292 -0.0906 -0.0663 0.0415 16703TIP3 H1 6683 8.377 10.307 11.282 -0.4102 -0.0445 -0.3368 16703TIP3 H2 6684 8.266 10.208 11.308 -0.0406 -0.3092 0.2507 16704TIP3 OH2 6685 7.291 6.181 13.168 0.1452 -0.0645 0.1672 16704TIP3 H1 6686 7.209 6.132 13.166 0.1304 -0.0616 0.5589 16704TIP3 H2 6687 7.293 6.221 13.255 1.2604 -1.2863 0.7551 16705TIP3 OH2 6688 3.236 8.566 12.650 -0.1234 0.3726 -0.3670 16705TIP3 H1 6689 3.321 8.588 12.612 0.1588 0.8815 0.5234 16705TIP3 H2 6690 3.184 8.645 12.638 0.3542 0.9803 1.3432 16706TIP3 OH2 6691 5.253 9.788 12.147 -0.0604 -0.4688 0.2625 16706TIP3 H1 6692 5.234 9.880 12.127 2.3014 -0.0396 -0.3868 16706TIP3 H2 6693 5.218 9.740 12.072 0.2887 0.1307 -0.3057 16707TIP3 OH2 6694 5.815 9.577 13.282 0.0569 -0.4337 0.2582 16707TIP3 H1 6695 5.785 9.519 13.352 0.9900 -0.3474 0.7541 16707TIP3 H2 6696 5.909 9.558 13.273 0.0798 -0.0127 -0.5552 16708TIP3 OH2 6697 7.337 5.085 1.592 0.2420 -0.1451 -0.0566 16708TIP3 H1 6698 7.250 5.064 1.626 0.6580 -1.3429 0.3148 16708TIP3 H2 6699 7.379 5.135 1.662 -0.4349 1.1781 -0.5758 16709TIP3 OH2 6700 6.400 11.288 3.429 0.0069 -0.2306 -0.4758 16709TIP3 H1 6701 6.324 11.231 3.436 -1.1565 1.2277 -0.7380 16709TIP3 H2 6702 6.409 11.305 3.335 -0.0825 0.5581 -0.3455 16710TIP3 OH2 6703 2.755 0.588 10.268 -0.0303 -0.0023 0.1936 16710TIP3 H1 6704 2.722 0.678 10.270 0.3566 0.1472 2.9641 16710TIP3 H2 6705 2.840 0.592 10.311 1.1639 -1.3392 -1.8414 16711TIP3 OH2 6706 1.474 3.599 3.639 0.2636 0.0622 -0.4147 16711TIP3 H1 6707 1.531 3.636 3.571 -0.5737 0.8858 -0.6996 16711TIP3 H2 6708 1.484 3.659 3.713 -0.2235 0.2257 -0.4730 16712TIP3 OH2 6709 4.705 11.299 8.624 -0.0231 0.3205 0.1280 16712TIP3 H1 6710 4.728 11.389 8.648 -1.2416 0.5754 0.4087 16712TIP3 H2 6711 4.781 11.267 8.574 -0.0638 1.9144 -1.0306 16713TIP3 OH2 6712 4.507 7.752 1.394 0.0142 0.5722 0.2470 16713TIP3 H1 6713 4.586 7.798 1.422 -1.7844 3.3287 1.1617 16713TIP3 H2 6714 4.472 7.712 1.474 0.7428 -1.2115 -0.2714 16714TIP3 OH2 6715 6.529 4.963 12.144 -0.3462 0.0847 -0.5689 16714TIP3 H1 6716 6.564 5.022 12.211 -2.7770 0.9429 0.0628 16714TIP3 H2 6717 6.508 4.883 12.192 -1.2837 0.3858 -0.4637 16715TIP3 OH2 6718 5.493 0.719 13.275 -0.0205 -0.4325 -0.0647 16715TIP3 H1 6719 5.431 0.695 13.206 -0.0334 -1.8361 0.4067 16715TIP3 H2 6720 5.490 0.815 13.278 0.0475 -0.3362 -2.0580 16716TIP3 OH2 6721 11.523 5.215 11.412 -0.1345 -0.3984 0.1016 16716TIP3 H1 6722 11.452 5.279 11.408 0.6208 0.4833 0.6975 16716TIP3 H2 6723 11.591 5.257 11.464 -0.3940 -2.4426 2.2655 16717TIP3 OH2 6724 9.097 4.926 11.895 -0.1336 -0.5607 0.6044 16717TIP3 H1 6725 9.032 4.890 11.834 -0.3334 1.6135 -0.5725 16717TIP3 H2 6726 9.046 4.978 11.957 0.3044 -0.7061 1.0924 16718TIP3 OH2 6727 4.596 9.017 11.108 0.0907 0.2142 -0.1577 16718TIP3 H1 6728 4.591 8.925 11.081 -1.0857 0.1293 0.2901 16718TIP3 H2 6729 4.621 9.013 11.200 -2.1121 0.1974 0.5147 16719TIP3 OH2 6730 2.038 1.843 12.966 0.5136 -0.2895 -0.1054 16719TIP3 H1 6731 2.044 1.748 12.980 1.8392 0.0152 1.9349 16719TIP3 H2 6732 1.955 1.867 13.006 1.8637 -0.1865 2.9726 16720TIP3 OH2 6733 4.663 3.351 10.884 -0.0232 0.3859 0.0929 16720TIP3 H1 6734 4.640 3.413 10.952 -1.2208 -2.0089 2.0332 16720TIP3 H2 6735 4.751 3.320 10.908 -0.7221 -0.9618 1.0093 16721TIP3 OH2 6736 8.845 10.009 2.602 -0.3786 0.3503 -0.5360 16721TIP3 H1 6737 8.886 10.090 2.632 -1.3030 0.2188 1.2573 16721TIP3 H2 6738 8.758 10.010 2.642 0.5797 -2.8704 2.1697 16722TIP3 OH2 6739 9.381 11.486 9.806 -0.1772 -0.1045 -0.0465 16722TIP3 H1 6740 9.441 11.484 9.880 1.3279 0.8341 -1.1777 16722TIP3 H2 6741 9.304 11.533 9.838 0.3379 0.0588 0.9844 16723TIP3 OH2 6742 2.999 9.702 12.477 0.5855 -0.5896 0.4886 16723TIP3 H1 6743 3.092 9.723 12.466 0.7465 -2.3693 -2.7707 16723TIP3 H2 6744 2.954 9.759 12.414 -0.4131 -0.7730 1.0115 16724TIP3 OH2 6745 1.167 7.320 12.651 0.1075 -0.1753 -0.2864 16724TIP3 H1 6746 1.172 7.374 12.730 -1.3652 -1.0782 0.4668 16724TIP3 H2 6747 1.225 7.363 12.588 -1.3623 2.5723 0.0974 16725TIP3 OH2 6748 1.431 4.308 3.363 -0.0226 -0.0941 0.0981 16725TIP3 H1 6749 1.347 4.303 3.317 1.0332 -0.0650 -1.9450 16725TIP3 H2 6750 1.472 4.223 3.348 0.1870 -0.2585 1.4315 16726TIP3 OH2 6751 9.299 9.638 1.195 0.3825 -0.4126 0.4726 16726TIP3 H1 6752 9.356 9.698 1.244 -0.9973 1.0782 0.3592 16726TIP3 H2 6753 9.303 9.671 1.105 -3.3510 2.1414 0.9972 16727TIP3 OH2 6754 9.866 3.704 13.576 0.1360 0.4646 0.5184 16727TIP3 H1 6755 9.946 3.667 13.538 -0.9487 1.2442 -2.7875 16727TIP3 H2 6756 9.820 3.628 13.613 0.6348 -0.6394 -1.0106 16728TIP3 OH2 6757 10.846 7.166 11.893 -0.5920 -0.1797 -0.9538 16728TIP3 H1 6758 10.787 7.217 11.837 0.1869 0.1390 -1.5084 16728TIP3 H2 6759 10.882 7.099 11.834 -0.0935 -0.1110 -0.7288 16729TIP3 OH2 6760 9.710 2.225 9.604 0.0626 0.5018 -0.1827 16729TIP3 H1 6761 9.631 2.278 9.598 -0.2530 0.0425 -0.1237 16729TIP3 H2 6762 9.720 2.206 9.698 0.5510 1.0102 -0.1211 16730TIP3 OH2 6763 6.972 2.112 0.839 -0.2595 0.2449 -0.0109 16730TIP3 H1 6764 6.935 2.024 0.834 0.0039 0.0270 1.4306 16730TIP3 H2 6765 7.055 2.106 0.790 -0.7520 0.0000 -0.8442 16731TIP3 OH2 6766 5.485 1.451 0.868 0.2808 -0.1687 0.3844 16731TIP3 H1 6767 5.432 1.484 0.795 1.3098 -1.7460 -1.1379 16731TIP3 H2 6768 5.423 1.445 0.941 -0.9197 0.8727 -0.4937 16732TIP3 OH2 6769 9.029 0.540 1.956 0.2983 0.3732 0.0075 16732TIP3 H1 6770 8.951 0.485 1.962 1.5576 -1.4927 0.1803 16732TIP3 H2 6771 8.999 0.627 1.984 -0.8238 -1.1667 4.3501 16733TIP3 OH2 6772 9.944 3.811 9.567 -0.5323 -0.6727 0.6361 16733TIP3 H1 6773 9.935 3.763 9.485 0.4848 -1.2831 0.8660 16733TIP3 H2 6774 9.880 3.882 9.560 -0.5362 -0.7760 -0.6325 16734TIP3 OH2 6775 2.594 3.730 10.900 0.4689 0.2264 0.0321 16734TIP3 H1 6776 2.541 3.750 10.822 3.2126 0.9879 -1.8027 16734TIP3 H2 6777 2.603 3.635 10.899 0.4359 0.2246 -0.5841 16735TIP3 OH2 6778 6.098 3.690 9.721 -0.3873 -0.0094 -0.3041 16735TIP3 H1 6779 6.084 3.665 9.630 0.5555 -0.2481 -0.3938 16735TIP3 H2 6780 6.177 3.643 9.747 -0.4077 0.3827 0.5111 16736TIP3 OH2 6781 6.832 11.106 0.737 -0.2370 0.1574 -0.2508 16736TIP3 H1 6782 6.796 11.174 0.793 0.9468 -0.8968 1.8910 16736TIP3 H2 6783 6.759 11.044 0.725 0.1317 -0.8854 2.2876 16737TIP3 OH2 6784 6.065 4.723 0.782 -0.2921 0.1926 0.4810 16737TIP3 H1 6785 6.054 4.814 0.756 -0.7494 0.9128 2.9489 16737TIP3 H2 6786 6.099 4.727 0.872 0.0130 -2.0763 0.5376 16738TIP3 OH2 6787 2.685 5.569 12.763 -0.2396 0.3972 -0.6242 16738TIP3 H1 6788 2.653 5.630 12.697 -1.7376 -1.7109 -1.9792 16738TIP3 H2 6789 2.775 5.549 12.736 0.1599 1.6982 -0.3393 16739TIP3 OH2 6790 0.256 3.444 2.104 -0.3014 0.2751 0.2165 16739TIP3 H1 6791 0.197 3.384 2.149 -2.7693 -0.7654 -3.8862 16739TIP3 H2 6792 0.200 3.517 2.077 1.3065 1.3936 -0.2496 16740TIP3 OH2 6793 -0.036 3.626 12.335 0.3645 0.0572 -0.4045 16740TIP3 H1 6794 0.028 3.673 12.389 -0.1510 0.0794 0.2137 16740TIP3 H2 6795 0.016 3.573 12.276 1.0061 -1.6649 1.5723 16741TIP3 OH2 6796 0.044 2.111 10.290 0.2337 0.0980 0.3814 16741TIP3 H1 6797 0.125 2.158 10.272 0.4419 0.0603 1.1919 16741TIP3 H2 6798 0.015 2.080 10.204 0.0507 1.7599 -0.1741 16742TIP3 OH2 6799 4.187 8.629 10.643 0.5788 -0.1840 0.1969 16742TIP3 H1 6800 4.244 8.689 10.693 -1.1216 0.2051 1.7832 16742TIP3 H2 6801 4.208 8.543 10.679 0.7654 -0.1402 0.1947 16743TIP3 OH2 6802 0.177 8.752 9.691 -0.2812 0.2166 0.1319 16743TIP3 H1 6803 0.104 8.703 9.654 0.5314 -0.8514 -0.1121 16743TIP3 H2 6804 0.181 8.832 9.639 -1.2812 0.3057 0.1657 16744TIP3 OH2 6805 4.820 6.182 11.328 0.1913 -0.0127 0.5010 16744TIP3 H1 6806 4.727 6.199 11.340 0.2641 0.3766 0.5415 16744TIP3 H2 6807 4.855 6.265 11.294 0.4487 -0.2817 0.0972 16745TIP3 OH2 6808 7.211 6.411 11.600 0.5386 0.0835 -0.2623 16745TIP3 H1 6809 7.216 6.408 11.504 -0.7966 2.2802 -0.4897 16745TIP3 H2 6810 7.287 6.462 11.626 -0.3827 1.6195 -0.4308 16746TIP3 OH2 6811 3.869 0.847 1.490 0.1117 -0.1667 0.5267 16746TIP3 H1 6812 3.879 0.871 1.398 -0.5671 2.1821 1.0203 16746TIP3 H2 6813 3.776 0.861 1.509 0.6285 1.4713 2.0920 16747TIP3 OH2 6814 4.641 3.998 2.679 -0.3989 -0.2195 -0.4468 16747TIP3 H1 6815 4.687 3.982 2.761 -0.5972 -2.5867 -0.7345 16747TIP3 H2 6816 4.687 4.072 2.640 0.9382 -0.2986 0.8825 16748TIP3 OH2 6817 6.981 1.389 2.654 -0.0955 -0.2211 -0.6825 16748TIP3 H1 6818 6.977 1.484 2.648 -0.2877 -0.0148 1.6041 16748TIP3 H2 6819 7.070 1.366 2.627 -0.1258 0.5683 -1.4922 16749TIP3 OH2 6820 4.484 0.745 11.722 -0.0016 0.1210 0.5210 16749TIP3 H1 6821 4.554 0.807 11.701 -0.4716 -0.4613 -3.4898 16749TIP3 H2 6822 4.517 0.660 11.693 -2.8211 0.0774 -3.3889 16750TIP3 OH2 6823 6.344 1.313 10.157 0.0202 -0.5592 -0.3485 16750TIP3 H1 6824 6.276 1.262 10.112 -2.0279 0.6712 1.1623 16750TIP3 H2 6825 6.320 1.309 10.249 2.8062 -1.1250 0.4458 16751TIP3 OH2 6826 0.582 10.622 1.430 0.1073 0.4606 0.5787 16751TIP3 H1 6827 0.656 10.655 1.480 -1.2712 1.4948 2.0465 16751TIP3 H2 6828 0.616 10.611 1.342 2.4172 -0.6163 1.5054 16752TIP3 OH2 6829 3.820 8.628 9.963 0.0929 0.2904 0.4760 16752TIP3 H1 6830 3.871 8.575 10.025 1.3545 -0.2577 -0.9726 16752TIP3 H2 6831 3.729 8.617 9.992 0.4926 -1.1989 1.2995 16753TIP3 OH2 6832 10.911 5.820 7.795 -0.2617 -0.8906 -0.2835 16753TIP3 H1 6833 10.910 5.876 7.873 0.3733 -1.7613 0.3774 16753TIP3 H2 6834 10.839 5.759 7.809 1.0330 -2.2872 0.6009 16754TIP3 OH2 6835 10.537 2.598 9.653 0.0837 -0.0805 0.4503 16754TIP3 H1 6836 10.575 2.527 9.601 -1.9062 -0.9618 0.0962 16754TIP3 H2 6837 10.518 2.667 9.589 2.5354 1.1153 0.8707 16755TIP3 OH2 6838 2.613 5.473 3.333 0.0593 -0.6767 -0.0321 16755TIP3 H1 6839 2.675 5.524 3.385 0.4151 -1.1853 0.0474 16755TIP3 H2 6840 2.668 5.421 3.274 -0.3223 -0.4640 -0.5874 16756TIP3 OH2 6841 0.199 10.730 0.788 0.1535 -0.0915 0.4690 16756TIP3 H1 6842 0.104 10.724 0.802 -0.3801 1.7909 -1.6653 16756TIP3 H2 6843 0.210 10.808 0.733 2.9159 -0.5017 0.3005 16757TIP3 OH2 6844 6.673 1.813 11.205 0.1503 0.1742 0.0452 16757TIP3 H1 6845 6.578 1.803 11.206 0.1599 0.0303 -0.3037 16757TIP3 H2 6846 6.693 1.841 11.115 0.4950 -0.3851 -0.0536 16758TIP3 OH2 6847 4.636 0.849 9.678 0.6059 0.0372 -0.0810 16758TIP3 H1 6848 4.680 0.816 9.756 -0.9139 -0.7479 0.4900 16758TIP3 H2 6849 4.555 0.798 9.673 -0.8562 2.2687 -0.3505 16759TIP3 OH2 6850 2.149 2.658 0.825 0.0455 0.2953 0.4273 16759TIP3 H1 6851 2.083 2.660 0.756 0.5465 1.7251 -0.0672 16759TIP3 H2 6852 2.122 2.727 0.886 -0.4604 -1.0355 1.7700 16760TIP3 OH2 6853 1.968 1.597 9.796 -0.8936 0.2644 -0.1974 16760TIP3 H1 6854 1.906 1.567 9.729 -1.2397 0.7755 -0.1145 16760TIP3 H2 6855 2.002 1.680 9.761 4.3739 -2.6497 -3.2495 16761TIP3 OH2 6856 7.978 2.247 12.175 0.1311 -0.2874 -0.4800 16761TIP3 H1 6857 7.896 2.247 12.225 -0.4424 1.5029 -1.3225 16761TIP3 H2 6858 7.951 2.231 12.085 0.5695 1.1874 -0.8950 16762TIP3 OH2 6859 10.050 2.107 10.461 0.1282 0.0442 -0.2146 16762TIP3 H1 6860 10.066 2.164 10.386 -2.1706 0.8438 -0.1776 16762TIP3 H2 6861 10.006 2.030 10.424 -1.0989 0.4827 0.2757 16763TIP3 OH2 6862 9.160 9.023 11.960 0.2979 -0.1516 -0.9197 16763TIP3 H1 6863 9.192 9.072 12.036 1.2560 0.5865 -1.7652 16763TIP3 H2 6864 9.088 9.075 11.926 1.0786 0.5305 -1.5991 16764TIP3 OH2 6865 6.448 10.948 10.266 -0.3479 -0.0539 0.1391 16764TIP3 H1 6866 6.479 11.008 10.333 0.0503 2.3711 -2.0330 16764TIP3 H2 6867 6.521 10.942 10.204 -1.0939 -1.2535 -0.6677 16765TIP3 OH2 6868 7.552 7.296 11.555 0.0656 -0.0120 0.7269 16765TIP3 H1 6869 7.636 7.277 11.598 1.5360 0.5543 -1.7022 16765TIP3 H2 6870 7.515 7.368 11.607 0.6946 -0.7707 2.2850 16766TIP3 OH2 6871 9.731 5.237 10.374 0.3871 0.3710 -0.7457 16766TIP3 H1 6872 9.812 5.255 10.326 1.7522 -3.1783 -0.0456 16766TIP3 H2 6873 9.668 5.213 10.307 0.8998 -0.0531 -1.0810 16767TIP3 OH2 6874 11.499 1.990 9.039 -0.5057 -0.0513 -0.0850 16767TIP3 H1 6875 11.571 1.995 8.976 0.3893 3.2749 0.9667 16767TIP3 H2 6876 11.531 1.931 9.108 -0.2757 -1.3374 -1.2483 16768TIP3 OH2 6877 5.951 8.740 0.277 0.1604 0.0173 0.0681 16768TIP3 H1 6878 5.864 8.760 0.311 -0.0361 -0.5885 -0.0650 16768TIP3 H2 6879 6.006 8.812 0.307 -0.7177 1.2910 -1.2639 16769TIP3 OH2 6880 4.774 9.172 0.171 -0.4085 -0.3600 0.7719 16769TIP3 H1 6881 4.690 9.217 0.168 -0.2540 -0.1380 -0.9416 16769TIP3 H2 6882 4.762 9.096 0.114 1.1287 0.7568 -1.1494 16770TIP3 OH2 6883 7.944 2.626 2.566 -0.1968 -0.4641 -0.4923 16770TIP3 H1 6884 7.928 2.599 2.475 1.2284 -1.3358 -0.5235 16770TIP3 H2 6885 7.995 2.706 2.559 -0.0764 -0.5381 -0.4651 16771TIP3 OH2 6886 6.424 5.721 10.216 -0.4702 -0.2387 0.0439 16771TIP3 H1 6887 6.352 5.779 10.241 -0.2907 -0.5947 1.4822 16771TIP3 H2 6888 6.381 5.639 10.193 -0.5620 -0.4308 0.8406 16772TIP3 OH2 6889 5.799 11.479 3.461 -0.1064 -0.3222 0.1117 16772TIP3 H1 6890 5.755 11.425 3.527 -0.7769 0.0740 0.0017 16772TIP3 H2 6891 5.885 11.498 3.499 0.2464 -1.6755 0.0402 16773TIP3 OH2 6892 9.662 5.585 13.116 0.3227 -0.0981 0.2232 16773TIP3 H1 6893 9.749 5.552 13.139 -0.4863 -1.5908 1.3563 16773TIP3 H2 6894 9.623 5.514 13.064 0.2825 1.1736 -1.5891 16774TIP3 OH2 6895 4.704 9.560 10.308 -0.3625 0.4349 0.0778 16774TIP3 H1 6896 4.615 9.552 10.273 -0.8098 1.6754 0.8622 16774TIP3 H2 6897 4.693 9.609 10.390 1.0357 0.4768 0.2605 16775TIP3 OH2 6898 0.835 7.551 9.660 0.8817 -0.4522 -0.0036 16775TIP3 H1 6899 0.844 7.527 9.752 -0.3086 -0.0932 0.2199 16775TIP3 H2 6900 0.925 7.548 9.625 1.7306 1.7944 1.7499 16776TIP3 OH2 6901 6.211 6.160 1.321 -0.2067 -0.4607 -1.3077 16776TIP3 H1 6902 6.245 6.135 1.407 -0.5901 0.5977 -0.8341 16776TIP3 H2 6903 6.116 6.149 1.328 -0.3122 0.4116 -1.3235 16777TIP3 OH2 6904 3.122 8.836 12.636 0.4354 0.5418 0.0722 16777TIP3 H1 6905 3.029 8.820 12.620 0.5803 0.1813 -0.4311 16777TIP3 H2 6906 3.159 8.853 12.549 0.7935 0.9304 0.2956 16778TIP3 OH2 6907 2.710 11.584 10.183 -0.3225 0.2698 -0.4064 16778TIP3 H1 6908 2.713 11.488 10.188 -0.4507 0.2997 0.3494 16778TIP3 H2 6909 2.800 11.610 10.164 0.1190 0.0810 1.2498 16779TIP3 OH2 6910 6.108 10.717 8.883 0.4377 -0.0673 -0.4002 16779TIP3 H1 6911 6.197 10.696 8.853 1.1586 -0.8034 2.0420 16779TIP3 H2 6912 6.090 10.651 8.950 -1.6982 0.5083 -0.3602 16780TIP3 OH2 6913 1.184 3.747 4.319 -0.3951 -0.1448 0.5727 16780TIP3 H1 6914 1.094 3.716 4.331 -0.0348 -0.5809 2.4108 16780TIP3 H2 6915 1.210 3.712 4.233 -1.6375 -0.8659 0.4724 16781TIP3 OH2 6916 7.792 3.731 8.622 0.0579 0.1392 0.3193 16781TIP3 H1 6917 7.704 3.712 8.654 0.1734 -0.7102 0.1598 16781TIP3 H2 6918 7.820 3.650 8.580 0.4349 0.7853 -0.7279 16782TIP3 OH2 6919 7.660 10.856 10.538 -0.2985 -0.7263 -0.4257 16782TIP3 H1 6920 7.597 10.870 10.608 0.0085 0.9231 -0.4483 16782TIP3 H2 6921 7.608 10.852 10.458 -0.4617 -0.4593 -0.3312 16783TIP3 OH2 6922 6.402 1.310 10.504 -0.4955 -0.1305 -0.1198 16783TIP3 H1 6923 6.479 1.298 10.449 -1.3247 1.8740 -1.8402 16783TIP3 H2 6924 6.381 1.403 10.498 -4.1153 -0.8352 -1.3021 16784TIP3 OH2 6925 3.015 8.875 1.050 -0.1481 -0.4238 0.3308 16784TIP3 H1 6926 2.988 8.893 1.140 -0.3843 0.8926 0.0114 16784TIP3 H2 6927 2.959 8.801 1.024 -0.9835 -0.0014 0.8504 16785TIP3 OH2 6928 1.125 6.647 3.102 0.8291 -0.1245 0.0337 16785TIP3 H1 6929 1.135 6.735 3.066 0.4968 -0.1681 -0.1695 16785TIP3 H2 6930 1.143 6.656 3.195 1.3434 0.0577 -0.0775 16786TIP3 OH2 6931 1.743 1.299 10.115 -0.1278 -0.2126 0.1472 16786TIP3 H1 6932 1.826 1.279 10.158 -0.7268 -0.0078 1.4608 16786TIP3 H2 6933 1.686 1.225 10.136 0.0069 -0.8675 -1.6352 16787TIP3 OH2 6934 3.032 2.319 9.980 -0.3837 0.4987 0.3227 16787TIP3 H1 6935 2.985 2.258 9.924 0.1793 0.2745 0.0877 16787TIP3 H2 6936 2.999 2.405 9.955 0.8270 0.5341 -1.3305 16788TIP3 OH2 6937 9.574 11.631 1.899 0.6563 0.4379 0.0823 16788TIP3 H1 6938 9.574 11.550 1.850 -0.8240 -0.0058 0.7574 16788TIP3 H2 6939 9.505 11.684 1.858 -0.0056 0.3973 1.1109 16789TIP3 OH2 6940 5.723 4.045 13.242 -0.4699 0.4344 -0.2783 16789TIP3 H1 6941 5.678 4.019 13.323 -2.0559 0.1827 -1.2014 16789TIP3 H2 6942 5.653 4.055 13.178 0.8658 -1.2007 -2.1303 16790TIP3 OH2 6943 4.591 7.586 2.899 -0.0431 -0.8500 0.7763 16790TIP3 H1 6944 4.668 7.548 2.857 0.5519 0.4129 0.6825 16790TIP3 H2 6945 4.564 7.520 2.964 0.6020 -1.6638 0.2317 16791TIP3 OH2 6946 3.433 4.733 12.586 0.2411 -1.0800 0.1319 16791TIP3 H1 6947 3.499 4.718 12.517 -0.2212 1.1014 -0.8893 16791TIP3 H2 6948 3.432 4.828 12.597 0.3824 -1.3581 3.3143 16792TIP3 OH2 6949 8.774 10.647 10.431 0.1054 0.2944 -0.3132 16792TIP3 H1 6950 8.714 10.698 10.376 0.8229 0.9970 -0.4623 16792TIP3 H2 6951 8.846 10.624 10.372 0.5137 0.4037 0.1330 16793TIP3 OH2 6952 6.575 0.370 11.637 0.0798 -0.0796 0.1625 16793TIP3 H1 6953 6.492 0.418 11.647 -0.3033 -0.2195 -1.7857 16793TIP3 H2 6954 6.549 0.283 11.606 0.9214 -0.4603 0.4912 16794TIP3 OH2 6955 0.671 6.699 11.683 -0.6043 -0.0596 0.4779 16794TIP3 H1 6956 0.750 6.729 11.639 0.0789 -2.9476 -0.4554 16794TIP3 H2 6957 0.606 6.688 11.613 -1.5005 1.1395 1.0783 16795TIP3 OH2 6958 0.109 1.286 13.017 -0.6178 0.1443 0.1894 16795TIP3 H1 6959 0.069 1.318 12.937 0.5153 3.3157 0.7574 16795TIP3 H2 6960 0.203 1.284 12.999 -0.2547 1.7317 1.6244 16796TIP3 OH2 6961 11.136 9.387 10.438 0.1825 0.5384 -0.2889 16796TIP3 H1 6962 11.108 9.403 10.529 -0.3699 0.2144 -0.3964 16796TIP3 H2 6963 11.158 9.294 10.436 -1.1576 0.2110 -0.8241 16797TIP3 OH2 6964 5.257 4.817 2.993 -0.1007 0.3798 0.7027 16797TIP3 H1 6965 5.204 4.770 2.928 -1.1215 0.9578 1.0976 16797TIP3 H2 6966 5.306 4.881 2.942 -1.0272 0.9499 0.4921 16798TIP3 OH2 6967 0.791 8.358 9.810 -0.1262 -0.4086 0.0126 16798TIP3 H1 6968 0.807 8.282 9.867 -0.9717 -0.6661 -0.0883 16798TIP3 H2 6969 0.713 8.399 9.846 0.8208 0.9595 0.6145 16799TIP3 OH2 6970 5.522 11.129 2.873 -0.0028 -0.0279 -0.2078 16799TIP3 H1 6971 5.538 11.045 2.915 2.4484 0.1418 -0.6632 16799TIP3 H2 6972 5.572 11.192 2.924 -0.8760 0.9886 -0.5547 16800TIP3 OH2 6973 0.653 11.449 2.214 0.3980 0.4675 -0.0173 16800TIP3 H1 6974 0.566 11.484 2.195 0.2324 -0.9093 -2.0419 16800TIP3 H2 6975 0.651 11.430 2.308 -1.3472 0.8081 0.0428 16801TIP3 OH2 6976 3.383 6.041 12.222 -0.3224 -0.6408 0.0722 16801TIP3 H1 6977 3.350 6.094 12.149 -0.1741 -2.2567 -1.2212 16801TIP3 H2 6978 3.477 6.034 12.205 -0.5141 -2.3106 -0.4992 16802TIP3 OH2 6979 4.600 9.702 10.081 0.2779 -0.4813 -0.1637 16802TIP3 H1 6980 4.665 9.737 10.019 -1.1071 0.1375 -1.3317 16802TIP3 H2 6981 4.540 9.652 10.026 0.4306 -2.1031 1.0658 16803TIP3 OH2 6982 5.748 11.232 13.523 -0.0305 0.4202 -0.2344 16803TIP3 H1 6983 5.772 11.229 13.615 -1.0887 0.2558 0.0588 16803TIP3 H2 6984 5.757 11.142 13.493 1.7868 0.7270 -0.7207 16804TIP3 OH2 6985 4.720 1.850 2.436 0.7949 -0.1220 0.1853 16804TIP3 H1 6986 4.758 1.937 2.423 0.3888 -0.0672 -0.6961 16804TIP3 H2 6987 4.665 1.859 2.513 1.2994 0.2189 0.5138 16805TIP3 OH2 6988 8.241 11.175 12.996 0.5566 -0.6149 0.4058 16805TIP3 H1 6989 8.213 11.265 12.984 1.8112 -0.3626 -0.8345 16805TIP3 H2 6990 8.168 11.133 13.043 -0.1728 0.9384 0.7211 16806TIP3 OH2 6991 0.712 9.262 12.706 -0.6703 -0.1201 0.0907 16806TIP3 H1 6992 0.657 9.325 12.660 0.8303 0.4925 -0.9477 16806TIP3 H2 6993 0.694 9.277 12.798 1.2643 3.4682 0.0432 16807TIP3 OH2 6994 4.943 4.613 1.325 0.1768 -0.2182 -0.2994 16807TIP3 H1 6995 4.994 4.539 1.359 0.2508 -0.0804 -0.1064 16807TIP3 H2 6996 4.985 4.635 1.242 0.4353 -0.1090 -0.1456 16808TIP3 OH2 6997 7.743 3.083 12.647 0.1730 0.0888 0.2235 16808TIP3 H1 6998 7.758 3.025 12.722 -0.5873 -0.7564 -0.2563 16808TIP3 H2 6999 7.728 3.023 12.574 -0.7785 0.8941 -0.2559 16809TIP3 OH2 7000 2.942 0.394 10.707 -0.0822 -0.0846 -0.2935 16809TIP3 H1 7001 2.910 0.393 10.797 0.9180 -2.4989 0.0928 16809TIP3 H2 7002 2.885 0.333 10.660 0.8747 -0.6589 -0.7356 16810TIP3 OH2 7003 7.348 2.738 0.445 -0.0649 -0.1528 -0.0840 16810TIP3 H1 7004 7.385 2.787 0.371 0.0021 -2.2544 -1.5272 16810TIP3 H2 7005 7.391 2.652 0.441 -1.6308 -1.0400 1.0912 16811TIP3 OH2 7006 1.719 10.128 12.070 0.4133 0.1438 0.1137 16811TIP3 H1 7007 1.701 10.063 12.002 0.9726 -1.9944 1.8729 16811TIP3 H2 7008 1.787 10.183 12.033 1.4709 -1.6256 -0.7049 16812TIP3 OH2 7009 0.115 0.097 9.821 0.6067 -0.0868 -0.5105 16812TIP3 H1 7010 0.080 0.018 9.780 0.5782 -1.8537 2.5737 16812TIP3 H2 7011 0.210 0.089 9.813 0.6289 -0.8008 0.3094 16813TIP3 OH2 7012 4.415 0.844 2.585 -0.3191 -0.1095 0.3587 16813TIP3 H1 7013 4.398 0.936 2.609 -1.5065 -0.7435 2.2009 16813TIP3 H2 7014 4.327 0.807 2.574 0.1630 -0.8976 -0.9677 16814TIP3 OH2 7015 5.640 11.117 12.526 -0.3758 -0.2181 0.2302 16814TIP3 H1 7016 5.683 11.159 12.601 -1.6349 0.2269 0.7293 16814TIP3 H2 7017 5.712 11.076 12.477 0.5830 0.3275 1.1356 16815TIP3 OH2 7018 6.558 11.493 11.031 0.1322 0.2910 0.5020 16815TIP3 H1 7019 6.573 11.433 11.104 0.1492 0.5647 0.7241 16815TIP3 H2 7020 6.496 11.557 11.065 0.0271 0.3349 0.2294 16816TIP3 OH2 7021 0.109 3.353 9.234 0.0175 0.3723 0.5457 16816TIP3 H1 7022 0.127 3.283 9.298 0.0007 -0.0268 0.1160 16816TIP3 H2 7023 0.128 3.434 9.282 -0.1366 0.0842 1.1053 16817TIP3 OH2 7024 9.702 1.676 10.653 0.5288 0.3778 0.2966 16817TIP3 H1 7025 9.667 1.729 10.724 1.5089 0.0776 1.0332 16817TIP3 H2 7026 9.797 1.689 10.658 0.7882 -1.2536 0.3723 16818TIP3 OH2 7027 4.412 6.387 3.474 -0.1244 -0.0894 -0.0089 16818TIP3 H1 7028 4.484 6.404 3.535 0.2856 -1.2244 -0.1419 16818TIP3 H2 7029 4.368 6.310 3.509 1.3020 -1.9885 -2.0791 16819TIP3 OH2 7030 6.427 5.851 0.320 0.0046 -0.2136 0.1510 16819TIP3 H1 7031 6.497 5.796 0.284 0.7927 0.8211 0.0459 16819TIP3 H2 7032 6.471 5.904 0.387 -0.8007 0.0759 0.4619 16820TIP3 OH2 7033 6.155 11.434 11.006 -0.2295 0.2046 0.0970 16820TIP3 H1 7034 6.155 11.464 10.915 0.8736 -0.2709 -0.0834 16820TIP3 H2 7035 6.165 11.339 10.999 0.1475 0.1930 0.7188 16821TIP3 OH2 7036 5.302 0.522 12.125 -0.3855 0.2012 0.3617 16821TIP3 H1 7037 5.239 0.511 12.195 -1.7593 1.0144 -0.7023 16821TIP3 H2 7038 5.250 0.547 12.049 1.3146 1.9903 -0.3043 16822TIP3 OH2 7039 3.920 2.278 12.133 0.4747 -0.0456 -0.0295 16822TIP3 H1 7040 3.968 2.319 12.205 0.5178 -1.6637 0.9210 16822TIP3 H2 7041 3.845 2.237 12.175 -2.1414 2.7931 -1.5238 16823TIP3 OH2 7042 5.824 4.378 11.860 0.2095 0.2342 -0.3544 16823TIP3 H1 7043 5.824 4.457 11.806 -0.5324 0.5056 0.0350 16823TIP3 H2 7044 5.887 4.320 11.817 -1.8402 -0.3855 -2.7103 16824TIP3 OH2 7045 10.472 10.188 12.046 -0.0927 -0.2091 -0.0381 16824TIP3 H1 7046 10.567 10.185 12.038 -0.0348 -2.4072 0.8863 16824TIP3 H2 7047 10.451 10.281 12.034 2.4587 0.8869 2.5452 16825TIP3 OH2 7048 6.183 10.060 11.696 -0.2204 -0.2696 -0.2385 16825TIP3 H1 7049 6.218 9.980 11.735 0.3433 0.3701 0.6391 16825TIP3 H2 7050 6.125 10.096 11.763 1.8836 1.6148 0.7328 16826TIP3 OH2 7051 8.568 10.322 13.467 -0.0357 0.1132 -0.2540 16826TIP3 H1 7052 8.637 10.275 13.420 0.3160 0.1283 0.2391 16826TIP3 H2 7053 8.547 10.397 13.411 0.4627 0.1958 -0.3325 16827TIP3 OH2 7054 7.857 9.870 13.476 -0.0069 0.7190 -0.4481 16827TIP3 H1 7055 7.905 9.940 13.520 2.1517 -1.6859 1.4103 16827TIP3 H2 7056 7.769 9.874 13.512 0.4762 1.6373 0.6940 16828TIP3 OH2 7057 9.330 9.182 9.357 -0.2906 -0.0685 -0.3756 16828TIP3 H1 7058 9.381 9.136 9.291 -0.3518 -0.4331 -0.1691 16828TIP3 H2 7059 9.344 9.132 9.438 -0.4078 0.2347 -0.1660 16829TIP3 OH2 7060 5.393 9.995 0.416 0.2233 -0.1157 1.0929 16829TIP3 H1 7061 5.356 9.935 0.480 -0.2787 1.3834 2.2744 16829TIP3 H2 7062 5.423 10.070 0.468 1.1993 0.4851 -0.2763 16830TIP3 OH2 7063 11.237 1.342 13.310 0.1931 -0.0797 -0.2560 16830TIP3 H1 7064 11.203 1.378 13.392 -0.6402 0.0658 -0.6556 16830TIP3 H2 7065 11.317 1.391 13.293 -0.6481 1.2408 -0.5244 16831TIP3 OH2 7066 5.085 10.332 12.479 0.3321 -0.7908 0.4669 16831TIP3 H1 7067 5.152 10.277 12.438 1.8539 2.1454 -1.2425 16831TIP3 H2 7068 5.124 10.359 12.563 0.0877 -1.2781 0.7458 16832TIP3 OH2 7069 4.610 10.807 2.590 -0.5887 0.1555 -0.5043 16832TIP3 H1 7070 4.563 10.843 2.515 0.4329 1.0608 -0.7298 16832TIP3 H2 7071 4.650 10.882 2.633 -2.9558 -0.0401 2.3106 16833TIP3 OH2 7072 9.623 9.285 12.865 0.0767 0.5147 0.0210 16833TIP3 H1 7073 9.558 9.313 12.929 -0.6397 -1.5125 0.2373 16833TIP3 H2 7074 9.654 9.201 12.898 1.8263 0.7952 -0.8102 16834TIP3 OH2 7075 10.237 8.884 11.594 -0.0429 0.1609 -0.4549 16834TIP3 H1 7076 10.224 8.974 11.625 0.2122 0.1989 -0.4558 16834TIP3 H2 7077 10.238 8.831 11.674 -2.1482 -0.1029 -0.5543 16835TIP3 OH2 7078 3.623 6.901 2.730 -0.5837 -0.3103 -0.0391 16835TIP3 H1 7079 3.674 6.877 2.807 -1.8255 -0.9723 0.6073 16835TIP3 H2 7080 3.585 6.986 2.751 -0.3832 -0.1767 -0.2060 16836TIP3 OH2 7081 4.739 8.495 11.356 0.2267 -0.2035 -0.4491 16836TIP3 H1 7082 4.711 8.586 11.368 0.6682 -0.0672 -0.4712 16836TIP3 H2 7083 4.834 8.498 11.363 0.1668 -0.8731 0.9721 16837TIP3 OH2 7084 2.236 0.417 0.199 0.0038 1.1635 -0.2258 16837TIP3 H1 7085 2.185 0.337 0.182 0.6026 0.7439 -0.1022 16837TIP3 H2 7086 2.304 0.388 0.259 1.7062 1.2031 -2.0395 16838TIP3 OH2 7087 9.536 8.909 9.812 -0.0727 0.4786 0.3427 16838TIP3 H1 7088 9.529 8.992 9.859 -0.6759 -0.2020 1.4766 16838TIP3 H2 7089 9.531 8.842 9.880 -1.3879 -0.5426 -0.7045 16839TIP3 OH2 7090 4.317 1.464 10.404 0.3440 -0.6246 0.0698 16839TIP3 H1 7091 4.304 1.558 10.413 -1.1172 -0.8009 -0.0846 16839TIP3 H2 7092 4.266 1.425 10.475 1.3910 -1.2995 0.4894 16840TIP3 OH2 7093 4.362 1.607 12.628 0.3428 0.3513 0.2581 16840TIP3 H1 7094 4.360 1.702 12.614 2.7609 0.9298 2.9282 16840TIP3 H2 7095 4.447 1.579 12.592 0.4371 -0.4712 1.0875 16841TIP3 OH2 7096 8.580 6.417 13.438 -0.0681 0.0427 0.0194 16841TIP3 H1 7097 8.606 6.329 13.464 1.3392 0.6343 0.7418 16841TIP3 H2 7098 8.491 6.427 13.471 0.2861 -0.6065 1.2223 16842TIP3 OH2 7099 1.822 10.443 1.330 -0.2304 -0.1501 0.5645 16842TIP3 H1 7100 1.917 10.448 1.335 -0.2259 1.7713 -0.4931 16842TIP3 H2 7101 1.791 10.515 1.385 -0.9841 0.4008 -0.5465 16843TIP3 OH2 7102 9.637 11.037 9.387 -0.2167 -0.0274 -0.5357 16843TIP3 H1 7103 9.708 11.007 9.330 0.0437 -0.0451 -0.2024 16843TIP3 H2 7104 9.609 10.959 9.434 0.6447 0.2888 0.5311 16844TIP3 OH2 7105 1.509 4.297 12.127 -0.1679 -0.4169 0.6709 16844TIP3 H1 7106 1.541 4.386 12.108 0.3670 -0.8038 -0.3240 16844TIP3 H2 7107 1.542 4.278 12.215 0.5421 0.0127 0.5094 16845TIP3 OH2 7108 6.525 3.803 11.093 0.3125 -0.3151 0.3955 16845TIP3 H1 7109 6.512 3.895 11.072 1.7134 -0.2519 -0.3452 16845TIP3 H2 7110 6.620 3.794 11.106 0.1762 -1.5966 0.6804 16846TIP3 OH2 7111 3.810 7.418 3.120 0.5783 -0.5916 -0.4111 16846TIP3 H1 7112 3.823 7.470 3.040 -0.1334 0.0698 -0.1083 16846TIP3 H2 7113 3.845 7.472 3.190 2.5326 -1.7840 -0.4152 16847TIP3 OH2 7114 6.617 9.386 4.524 -0.3889 0.3513 0.1847 16847TIP3 H1 7115 6.522 9.376 4.529 -0.4116 0.6313 0.3290 16847TIP3 H2 7116 6.636 9.395 4.431 -0.5961 1.1804 0.2181 16848TIP3 OH2 7117 6.926 0.904 2.503 0.0488 0.7066 -0.0248 16848TIP3 H1 7118 6.895 0.819 2.473 -1.7545 1.8390 -1.6424 16848TIP3 H2 7119 6.935 0.956 2.423 -1.0071 2.6690 1.0305 16849TIP3 OH2 7120 9.532 4.047 1.536 0.4247 0.0635 0.7282 16849TIP3 H1 7121 9.613 4.036 1.486 -0.2605 3.3332 -1.4079 16849TIP3 H2 7122 9.463 4.018 1.476 -0.1852 0.0982 1.4043 16850TIP3 OH2 7123 2.106 1.977 2.476 0.2349 0.5043 -0.9125 16850TIP3 H1 7124 2.116 1.977 2.571 1.1860 -0.7890 -0.9890 16850TIP3 H2 7125 2.036 1.914 2.459 -0.4111 1.2340 -1.0582 16851TIP3 OH2 7126 2.143 7.913 13.617 0.6141 -0.1122 -0.0037 16851TIP3 H1 7127 2.210 7.981 13.610 1.0268 -0.5233 -0.1759 16851TIP3 H2 7128 2.154 7.860 13.538 -1.4513 1.1366 -1.1831 16852TIP3 OH2 7129 1.326 1.891 3.559 -0.1893 0.1265 -0.3315 16852TIP3 H1 7130 1.294 1.959 3.500 -1.0276 1.4419 1.5321 16852TIP3 H2 7131 1.271 1.899 3.637 1.1185 -1.2649 0.8040 16853TIP3 OH2 7132 5.802 0.559 1.485 0.5533 -0.4330 -0.2217 16853TIP3 H1 7133 5.771 0.573 1.395 0.2529 -0.0915 -0.0705 16853TIP3 H2 7134 5.793 0.645 1.527 -0.8941 -0.9551 0.6125 16854TIP3 OH2 7135 0.762 7.325 11.894 -0.0288 0.4681 -0.0272 16854TIP3 H1 7136 0.838 7.373 11.861 0.6680 -0.7895 -0.3228 16854TIP3 H2 7137 0.739 7.369 11.976 0.6372 1.2322 -0.2349 16855TIP3 OH2 7138 10.974 11.299 12.029 0.0510 -0.5693 0.0200 16855TIP3 H1 7139 11.022 11.219 12.049 1.9654 0.9374 1.8919 16855TIP3 H2 7140 10.907 11.304 12.098 1.9467 0.9171 1.8823 16856TIP3 OH2 7141 9.124 8.511 2.675 -0.0289 -0.1898 0.4987 16856TIP3 H1 7142 9.098 8.602 2.685 1.5040 0.5916 -1.8699 16856TIP3 H2 7143 9.042 8.461 2.684 -1.4556 1.6901 -1.2555 16857TIP3 OH2 7144 1.415 7.696 3.474 0.0554 0.1749 0.1286 16857TIP3 H1 7145 1.419 7.631 3.544 -0.7195 -0.1479 -0.1146 16857TIP3 H2 7146 1.387 7.777 3.517 0.2028 0.1405 0.2892 16858TIP3 OH2 7147 8.305 0.016 11.611 -0.0102 -0.8511 0.7488 16858TIP3 H1 7148 8.386 -0.033 11.596 -0.4585 -1.3584 -0.1274 16858TIP3 H2 7149 8.332 0.094 11.659 1.2774 -0.0552 -1.1926 16859TIP3 OH2 7150 1.901 0.663 12.654 -0.6541 0.0433 -0.1850 16859TIP3 H1 7151 1.911 0.758 12.658 0.7793 0.1450 -3.0824 16859TIP3 H2 7152 1.980 0.628 12.693 0.4337 0.2180 -2.0940 16860TIP3 OH2 7153 0.002 7.268 9.684 -0.0365 0.2131 0.1550 16860TIP3 H1 7154 0.013 7.220 9.767 -0.9783 1.1933 0.8637 16860TIP3 H2 7155 0.059 7.344 9.694 0.8206 -0.3069 -0.6354 16861TIP3 OH2 7156 10.332 7.547 11.709 0.7665 0.3540 -0.2501 16861TIP3 H1 7157 10.268 7.547 11.780 0.4934 -0.1567 -0.4950 16861TIP3 H2 7158 10.406 7.598 11.744 1.2148 -1.0377 0.9134 16862TIP3 OH2 7159 9.484 8.671 12.980 -0.6110 0.7025 0.0053 16862TIP3 H1 7160 9.413 8.650 12.920 -0.3853 -1.7248 0.4751 16862TIP3 H2 7161 9.453 8.643 13.066 -0.0296 1.9261 0.6396 16863TIP3 OH2 7162 0.488 10.023 2.497 0.5015 0.5428 0.0805 16863TIP3 H1 7163 0.533 10.104 2.472 -0.7849 1.1964 -0.2373 16863TIP3 H2 7164 0.487 9.971 2.417 1.4644 0.1341 0.3246 16864TIP3 OH2 7165 9.773 9.004 0.283 -0.4648 0.2303 -0.3578 16864TIP3 H1 7166 9.789 8.910 0.289 -1.9429 -0.0824 -1.0113 16864TIP3 H2 7167 9.860 9.043 0.291 0.3493 -1.2520 -1.4974 16865TIP3 OH2 7168 6.190 8.806 4.268 -0.6271 0.1853 -0.7285 16865TIP3 H1 7169 6.181 8.786 4.175 -0.5039 -1.0574 -0.4804 16865TIP3 H2 7170 6.242 8.734 4.304 -2.2999 -0.3967 0.6638 16866TIP3 OH2 7171 8.802 1.498 9.183 0.0110 -0.0009 -0.5623 16866TIP3 H1 7172 8.834 1.525 9.269 -2.6374 -1.1365 0.8942 16866TIP3 H2 7173 8.867 1.435 9.152 0.9923 0.3911 0.6116 16867TIP3 OH2 7174 9.408 0.504 11.496 -0.2115 0.0729 -0.0874 16867TIP3 H1 7175 9.328 0.538 11.457 0.6781 0.1299 -1.9809 16867TIP3 H2 7176 9.392 0.410 11.504 -1.0219 0.2874 1.0081 16868TIP3 OH2 7177 7.367 7.318 9.694 0.1504 0.3254 -0.4259 16868TIP3 H1 7178 7.332 7.269 9.768 -0.2403 0.0867 -0.7717 16868TIP3 H2 7179 7.453 7.349 9.725 -0.3429 0.8979 0.4074 16869TIP3 OH2 7180 3.814 7.837 3.678 -0.1288 0.5072 0.3685 16869TIP3 H1 7181 3.744 7.859 3.738 -0.4186 -1.7654 0.9410 16869TIP3 H2 7182 3.773 7.841 3.591 -0.5381 0.7337 0.5694 16870TIP3 OH2 7183 1.848 10.124 11.260 0.0599 -0.3582 0.6471 16870TIP3 H1 7184 1.761 10.160 11.276 0.4239 0.1940 1.5129 16870TIP3 H2 7185 1.876 10.163 11.177 -0.7459 -1.0129 0.0538 16871TIP3 OH2 7186 6.665 2.111 8.700 -0.4020 0.5343 0.3054 16871TIP3 H1 7187 6.587 2.066 8.732 -1.3739 0.1476 -2.3936 16871TIP3 H2 7188 6.675 2.185 8.760 -0.7473 -1.3107 2.7931 16872TIP3 OH2 7189 8.022 7.212 11.400 0.0168 0.3080 0.7793 16872TIP3 H1 7190 8.027 7.306 11.383 -1.0390 0.0639 -1.1788 16872TIP3 H2 7191 8.090 7.174 11.345 -1.1196 -0.2261 -0.3232 16873TIP3 OH2 7192 7.863 10.187 13.187 -0.1259 -0.4784 0.0812 16873TIP3 H1 7193 7.779 10.171 13.146 0.7381 0.5342 -2.2571 16873TIP3 H2 7194 7.842 10.221 13.273 -2.0487 -1.7515 0.1766 16874TIP3 OH2 7195 7.001 0.958 11.646 -0.2928 -0.1139 -0.1275 16874TIP3 H1 7196 6.997 0.930 11.555 -1.6550 -0.7466 0.1062 16874TIP3 H2 7197 6.944 0.897 11.693 -2.6623 2.4082 0.5616 16875TIP3 OH2 7198 6.357 8.188 12.862 -0.3683 0.0345 0.4977 16875TIP3 H1 7199 6.380 8.215 12.773 -0.4589 1.8280 0.9764 16875TIP3 H2 7200 6.277 8.237 12.882 0.1360 0.3457 1.8613 16876TIP3 OH2 7201 0.806 0.477 3.492 0.0082 0.0841 -0.1762 16876TIP3 H1 7202 0.845 0.449 3.410 1.0480 1.0713 -0.0520 16876TIP3 H2 7203 0.737 0.413 3.510 1.3701 -1.5546 -0.5659 16877TIP3 OH2 7204 0.294 9.211 9.456 -0.1303 0.1205 -0.4994 16877TIP3 H1 7205 0.213 9.258 9.475 0.3502 0.6346 0.3467 16877TIP3 H2 7206 0.354 9.277 9.422 0.9703 0.4644 1.8717 16878TIP3 OH2 7207 8.331 1.834 8.906 -0.5401 0.0379 -0.4002 16878TIP3 H1 7208 8.410 1.873 8.870 1.8032 -2.8406 1.1447 16878TIP3 H2 7209 8.320 1.752 8.858 -2.1374 0.0018 -0.0344 16879TIP3 OH2 7210 5.611 0.698 9.012 -0.0713 -0.2964 0.5606 16879TIP3 H1 7211 5.630 0.731 8.924 1.7863 0.2688 1.1246 16879TIP3 H2 7212 5.526 0.734 9.034 0.0695 0.7050 -0.4734 16880TIP3 OH2 7213 2.441 0.356 11.538 -0.2540 0.6696 0.1746 16880TIP3 H1 7214 2.451 0.418 11.466 -1.3009 -0.3554 -0.8910 16880TIP3 H2 7215 2.349 0.364 11.565 -0.3355 -0.2206 0.1959 16881TIP3 OH2 7216 10.966 6.040 0.843 -0.4378 0.3112 0.0641 16881TIP3 H1 7217 11.035 5.980 0.814 1.1555 1.7313 0.7019 16881TIP3 H2 7218 11.010 6.097 0.906 -2.4267 0.7877 1.0991 16882TIP3 OH2 7219 9.784 0.891 13.519 -0.4541 0.3232 -0.1041 16882TIP3 H1 7220 9.814 0.817 13.467 -0.5597 -0.5980 1.0997 16882TIP3 H2 7221 9.710 0.927 13.470 -0.4932 -0.4685 -0.6350 16883TIP3 OH2 7222 7.195 2.356 0.481 0.1124 0.6527 0.5055 16883TIP3 H1 7223 7.283 2.339 0.516 1.2491 2.8228 -1.0419 16883TIP3 H2 7224 7.182 2.288 0.415 0.2289 -0.2087 1.3426 16884TIP3 OH2 7225 5.684 6.439 10.386 0.0716 0.0839 0.5186 16884TIP3 H1 7226 5.660 6.531 10.379 1.7188 0.5052 0.0571 16884TIP3 H2 7227 5.705 6.427 10.479 -0.4766 0.0767 0.6445 16885TIP3 OH2 7228 9.237 9.367 10.101 -0.0024 -0.1060 -0.0039 16885TIP3 H1 7229 9.182 9.432 10.146 -0.4832 -0.4556 -0.0829 16885TIP3 H2 7230 9.196 9.357 10.015 1.2477 1.0007 -0.7725 16886TIP3 OH2 7231 9.636 8.056 3.364 0.6325 0.0698 0.5307 16886TIP3 H1 7232 9.686 8.055 3.282 -0.4875 -1.0464 -0.1769 16886TIP3 H2 7233 9.698 8.088 3.429 2.2295 -1.0547 -0.3544 16887TIP3 OH2 7234 9.039 7.215 12.986 -0.1387 0.0216 0.1946 16887TIP3 H1 7235 8.961 7.267 12.968 -1.9195 -3.2506 -2.8635 16887TIP3 H2 7236 9.100 7.238 12.916 0.5022 0.4583 0.8821 16888TIP3 OH2 7237 10.785 1.821 1.430 0.4711 0.2960 -0.2559 16888TIP3 H1 7238 10.814 1.854 1.515 -3.2630 1.5574 0.7108 16888TIP3 H2 7239 10.694 1.848 1.423 0.0792 -1.3081 -3.9423 16889TIP3 OH2 7240 5.596 10.777 9.836 -0.4084 0.3690 1.0492 16889TIP3 H1 7241 5.579 10.797 9.744 -1.6164 0.4050 1.2625 16889TIP3 H2 7242 5.670 10.833 9.860 -0.0617 0.3378 0.1017 16890TIP3 OH2 7243 0.528 2.916 12.420 0.0394 0.4324 0.0616 16890TIP3 H1 7244 0.502 2.860 12.347 -0.6073 -1.9104 1.9796 16890TIP3 H2 7245 0.446 2.933 12.467 0.6909 0.4461 1.2205 16891TIP3 OH2 7246 3.120 10.913 4.767 0.0249 0.3756 -0.2570 16891TIP3 H1 7247 3.193 10.866 4.807 -0.5347 -0.9071 -0.6989 16891TIP3 H2 7248 3.081 10.962 4.839 0.2984 -0.2559 0.3316 16892TIP3 OH2 7249 4.420 5.079 11.482 0.2972 -0.0009 -0.2842 16892TIP3 H1 7250 4.395 5.004 11.536 2.5185 -1.2539 -0.8575 16892TIP3 H2 7251 4.345 5.138 11.486 -0.6566 -1.2435 1.9805 16893TIP3 OH2 7252 9.008 2.585 10.484 -0.0641 -0.4227 0.0184 16893TIP3 H1 7253 8.926 2.541 10.458 -0.3124 -0.0111 0.0999 16893TIP3 H2 7254 8.980 2.672 10.512 0.4273 -0.2074 -0.1539 16894TIP3 OH2 7255 3.673 1.955 11.225 0.0311 -0.1329 0.3877 16894TIP3 H1 7256 3.673 2.004 11.307 -0.7381 0.1801 0.2099 16894TIP3 H2 7257 3.761 1.970 11.189 0.3162 -0.1377 1.0664 16895TIP3 OH2 7258 3.012 1.390 0.762 -0.1195 0.0353 -0.2996 16895TIP3 H1 7259 2.947 1.459 0.777 -1.9857 -1.7405 0.0992 16895TIP3 H2 7260 2.961 1.309 0.757 2.1882 -1.6706 1.7386 16896TIP3 OH2 7261 11.383 0.853 1.393 -0.5336 0.7762 -0.4760 16896TIP3 H1 7262 11.416 0.942 1.383 -1.3425 1.1187 -0.2274 16896TIP3 H2 7263 11.347 0.851 1.482 -1.4673 0.5315 -0.8480 16897TIP3 OH2 7264 1.983 4.908 12.196 -0.0849 -0.6590 0.5434 16897TIP3 H1 7265 1.923 4.877 12.128 -1.3456 4.2699 -0.9920 16897TIP3 H2 7266 1.928 4.915 12.275 -0.2300 -0.7983 0.4557 16898TIP3 OH2 7267 9.565 11.050 3.404 0.0054 0.3653 -0.2648 16898TIP3 H1 7268 9.472 11.048 3.426 0.3629 0.1580 1.3070 16898TIP3 H2 7269 9.605 10.983 3.459 0.9318 -0.3984 -1.8015 16899TIP3 OH2 7270 7.763 1.833 3.949 0.8379 -0.4314 0.3838 16899TIP3 H1 7271 7.718 1.760 3.991 0.4880 -0.8850 -0.7280 16899TIP3 H2 7272 7.693 1.895 3.927 0.9678 -0.3517 0.1909 16900TIP3 OH2 7273 4.788 8.920 13.011 0.4619 -0.4503 0.3286 16900TIP3 H1 7274 4.796 8.872 12.929 0.8167 -0.4842 0.3826 16900TIP3 H2 7275 4.698 8.903 13.040 0.3934 -0.5862 0.0417 16901TIP3 OH2 7276 11.146 10.960 12.425 -0.5855 0.1117 0.3754 16901TIP3 H1 7277 11.123 11.035 12.480 2.0578 1.9165 -0.7688 16901TIP3 H2 7278 11.224 10.922 12.467 -1.1069 -1.2070 0.2105 16902TIP3 OH2 7279 7.309 6.888 9.542 0.2835 -0.4728 -0.1497 16902TIP3 H1 7280 7.289 6.919 9.454 -0.8767 -0.3060 0.1613 16902TIP3 H2 7281 7.397 6.923 9.560 -0.0371 0.6655 -0.7016 16903TIP3 OH2 7282 8.294 3.451 0.873 0.2797 0.0642 -0.1731 16903TIP3 H1 7283 8.201 3.457 0.850 0.1891 2.0238 0.4775 16903TIP3 H2 7284 8.332 3.534 0.842 1.6210 -0.3175 0.3736 16904TIP3 OH2 7285 8.189 9.994 8.959 0.5607 0.0611 0.1217 16904TIP3 H1 7286 8.130 9.975 9.032 0.5549 0.3920 0.2062 16904TIP3 H2 7287 8.225 9.909 8.934 0.5839 -0.0506 0.5265 16905TIP3 OH2 7288 10.007 2.881 9.828 -0.0390 -0.1749 0.0579 16905TIP3 H1 7289 9.985 2.852 9.739 -2.2784 1.0764 0.1499 16905TIP3 H2 7290 10.069 2.953 9.814 0.5265 -0.7382 -0.4204 16906TIP3 OH2 7291 7.307 10.012 10.238 0.0755 0.6394 -0.7017 16906TIP3 H1 7292 7.260 9.930 10.221 0.1125 0.5388 -0.3303 16906TIP3 H2 7293 7.397 9.986 10.257 0.1376 0.7831 -0.7933 16907TIP3 OH2 7294 10.811 7.454 9.860 -0.0414 0.6578 -0.1295 16907TIP3 H1 7295 10.858 7.418 9.785 -2.7485 -4.1779 0.0602 16907TIP3 H2 7296 10.861 7.423 9.936 -0.2549 0.7302 0.0412 16908TIP3 OH2 7297 10.084 0.022 11.875 -0.2747 -0.5440 -1.1335 16908TIP3 H1 7298 10.106 0.105 11.833 -0.2882 -1.7108 -3.5810 16908TIP3 H2 7299 10.163 0.000 11.925 -1.0153 1.8869 1.3489 16909TIP3 OH2 7300 4.996 1.923 0.053 -0.4103 -0.4289 -0.3053 16909TIP3 H1 7301 4.904 1.947 0.041 -0.3923 -0.7097 -1.0416 16909TIP3 H2 7302 5.043 2.006 0.050 -0.8004 -0.0600 1.9559 16910TIP3 OH2 7303 8.145 9.855 11.084 0.2315 -0.3810 -0.5437 16910TIP3 H1 7304 8.168 9.918 11.152 0.3070 -0.1692 -0.7631 16910TIP3 H2 7305 8.097 9.906 11.019 -1.7883 -1.0006 0.3704 16911TIP3 OH2 7306 1.515 0.764 10.040 0.2025 -0.0988 -0.0837 16911TIP3 H1 7307 1.604 0.756 10.076 0.8759 2.3093 -0.9560 16911TIP3 H2 7308 1.524 0.735 9.949 0.1360 0.2245 -0.1958 16912TIP3 OH2 7309 7.693 5.247 12.937 0.5345 -0.2292 0.1630 16912TIP3 H1 7310 7.773 5.195 12.930 -0.3052 -1.3244 -2.0759 16912TIP3 H2 7311 7.623 5.182 12.948 -0.1656 0.6734 1.3333 16913TIP3 OH2 7312 0.587 8.708 11.268 -0.0222 -0.6289 -0.4431 16913TIP3 H1 7313 0.575 8.738 11.358 1.7502 -0.3099 -0.2767 16913TIP3 H2 7314 0.522 8.757 11.218 1.5024 2.1597 0.1122 16914TIP3 OH2 7315 10.166 8.489 12.395 -0.0088 0.5171 0.5705 16914TIP3 H1 7316 10.160 8.561 12.333 -0.4179 -0.3406 -0.4269 16914TIP3 H2 7317 10.247 8.443 12.371 1.8358 2.2273 3.0318 16915TIP3 OH2 7318 1.535 9.518 3.470 -0.0807 -0.2055 0.1489 16915TIP3 H1 7319 1.477 9.532 3.396 0.4537 1.5985 0.0270 16915TIP3 H2 7320 1.590 9.444 3.444 0.0232 0.3204 -1.2164 16916TIP3 OH2 7321 11.132 9.337 8.314 -0.2999 -0.0140 -0.4484 16916TIP3 H1 7322 11.066 9.271 8.336 1.0214 -1.4554 -0.6863 16916TIP3 H2 7323 11.209 9.312 8.365 1.7124 -1.3968 -3.8628 16917TIP3 OH2 7324 6.234 1.077 1.187 -0.4208 0.3351 -0.0255 16917TIP3 H1 7325 6.199 1.033 1.264 0.7554 -0.6009 0.0097 16917TIP3 H2 7326 6.257 1.006 1.127 -1.4111 1.0470 -1.3071 16918TIP3 OH2 7327 7.886 0.215 13.029 0.6433 -0.3224 -0.3060 16918TIP3 H1 7328 7.797 0.235 13.060 0.6996 -1.3622 0.5850 16918TIP3 H2 7329 7.907 0.288 12.971 0.4395 1.6741 1.9466 16919TIP3 OH2 7330 0.220 6.063 4.838 0.4125 0.1867 0.4308 16919TIP3 H1 7331 0.162 5.988 4.847 -0.0614 0.6674 1.6844 16919TIP3 H2 7332 0.300 6.037 4.884 -0.1588 0.8123 1.8566 16920TIP3 OH2 7333 8.478 2.434 4.640 -0.0218 -0.4996 0.3101 16920TIP3 H1 7334 8.395 2.467 4.676 0.2562 -0.9668 1.4296 16920TIP3 H2 7335 8.497 2.356 4.693 2.2019 0.7640 1.5029 16921TIP3 OH2 7336 3.209 7.613 1.365 -0.0656 -0.1830 0.6238 16921TIP3 H1 7337 3.130 7.591 1.413 -1.3524 0.4215 -1.0750 16921TIP3 H2 7338 3.245 7.529 1.337 1.1209 -0.5988 3.1175 16922TIP3 OH2 7339 4.331 8.044 10.733 0.0941 -0.2679 0.3164 16922TIP3 H1 7340 4.361 7.989 10.806 -0.5358 -0.9026 0.1022 16922TIP3 H2 7341 4.394 8.028 10.664 0.6317 0.2497 0.6767 16923TIP3 OH2 7342 1.204 9.729 11.328 0.2456 -0.0449 0.0259 16923TIP3 H1 7343 1.255 9.797 11.284 -0.8025 0.0593 -1.0721 16923TIP3 H2 7344 1.148 9.776 11.389 0.4791 -0.0393 0.2360 16924TIP3 OH2 7345 8.558 11.574 12.136 0.1953 0.3999 0.3696 16924TIP3 H1 7346 8.568 11.573 12.231 -0.0179 0.0841 0.3912 16924TIP3 H2 7347 8.526 11.486 12.115 -2.3986 1.2726 0.3021 16925TIP3 OH2 7348 9.022 11.095 0.550 0.2262 0.6742 0.3559 16925TIP3 H1 7349 8.930 11.107 0.528 0.5066 -0.3273 -1.5881 16925TIP3 H2 7350 9.039 11.002 0.532 2.5083 1.5778 -3.2551 16926TIP3 OH2 7351 3.777 5.904 1.171 0.0314 -0.4862 0.6184 16926TIP3 H1 7352 3.722 5.843 1.123 -0.5442 0.0513 0.5679 16926TIP3 H2 7353 3.866 5.870 1.163 -0.1310 -0.6917 -0.3689 16927TIP3 OH2 7354 2.218 1.449 9.807 -0.4832 0.1185 -0.1936 16927TIP3 H1 7355 2.139 1.503 9.794 0.3425 1.7909 1.2547 16927TIP3 H2 7356 2.250 1.432 9.718 -2.3482 -0.4642 -0.8074 16928TIP3 OH2 7357 8.494 5.561 0.790 -0.1713 0.7772 -0.2923 16928TIP3 H1 7358 8.403 5.539 0.766 0.4191 -0.0258 -1.9690 16928TIP3 H2 7359 8.492 5.572 0.885 -1.9676 0.4886 -0.2605 16929TIP3 OH2 7360 3.578 2.238 2.274 -0.3221 0.1915 -0.2044 16929TIP3 H1 7361 3.623 2.155 2.256 -1.4560 -0.6381 0.6125 16929TIP3 H2 7362 3.567 2.279 2.189 0.6959 -0.2523 -0.5670 16930TIP3 OH2 7363 6.985 0.521 12.075 -0.2914 0.3529 1.0768 16930TIP3 H1 7364 7.055 0.478 12.025 -0.4244 1.5985 -0.2370 16930TIP3 H2 7365 6.907 0.470 12.055 -0.0555 -0.1267 1.3358 16931TIP3 OH2 7366 7.024 5.812 13.175 -0.4267 -0.0949 0.1293 16931TIP3 H1 7367 7.110 5.854 13.181 -0.2587 -0.6159 2.1247 16931TIP3 H2 7368 6.973 5.854 13.243 -1.8603 0.3452 -1.1671 16932TIP3 OH2 7369 6.680 10.618 1.020 0.3085 -0.7951 -0.5580 16932TIP3 H1 7370 6.745 10.688 1.020 1.2052 -1.5864 0.3882 16932TIP3 H2 7371 6.614 10.646 0.957 0.5686 0.9595 -0.0968 16933TIP3 OH2 7372 9.880 5.781 13.006 -0.1151 0.4432 0.3386 16933TIP3 H1 7373 9.816 5.764 13.075 -0.1901 -0.2512 0.0976 16933TIP3 H2 7374 9.827 5.811 12.932 -0.0857 0.6438 0.3983 16934TIP3 OH2 7375 3.124 2.235 1.924 0.4920 -0.2468 -0.1120 16934TIP3 H1 7376 3.091 2.222 1.836 -0.6236 -0.0366 0.2599 16934TIP3 H2 7377 3.150 2.328 1.927 1.8317 -0.5895 -0.6243 16935TIP3 OH2 7378 1.588 2.893 3.429 -0.0958 0.4070 -0.7115 16935TIP3 H1 7379 1.610 2.984 3.412 -1.3229 0.5896 -1.4350 16935TIP3 H2 7380 1.650 2.843 3.375 0.4955 0.8020 -0.4124 16936TIP3 OH2 7381 3.200 0.414 1.853 0.9903 -0.3388 -0.2923 16936TIP3 H1 7382 3.295 0.409 1.854 0.9786 -0.9966 1.2433 16936TIP3 H2 7383 3.173 0.346 1.792 1.4993 -0.1966 -0.6801 16937TIP3 OH2 7384 6.060 1.163 12.266 0.1252 0.3030 -0.0388 16937TIP3 H1 7385 6.154 1.153 12.253 0.1738 -0.3650 0.7066 16937TIP3 H2 7386 6.022 1.086 12.223 0.0342 -0.1335 0.8032 16938TIP3 OH2 7387 1.205 10.601 1.905 -0.2658 0.3584 0.7391 16938TIP3 H1 7388 1.223 10.569 1.993 -1.3136 -0.2723 0.7400 16938TIP3 H2 7389 1.154 10.531 1.864 -0.4598 0.9724 -0.1055 16939TIP3 OH2 7390 5.938 9.716 9.895 -0.5465 -0.1906 -0.1771 16939TIP3 H1 7391 5.906 9.699 9.983 0.7820 2.6034 0.9760 16939TIP3 H2 7392 6.006 9.651 9.881 0.4846 0.4192 1.6611 16940TIP3 OH2 7393 9.797 5.064 7.699 -0.0868 -1.0765 -0.0974 16940TIP3 H1 7394 9.755 5.011 7.767 0.1222 -2.1272 -0.7764 16940TIP3 H2 7395 9.793 5.011 7.620 0.3769 -0.1903 -0.7420 16941TIP3 OH2 7396 5.204 1.165 2.870 -0.5746 -0.3863 0.1177 16941TIP3 H1 7397 5.221 1.076 2.841 0.3081 -0.0994 -0.2817 16941TIP3 H2 7398 5.290 1.206 2.875 -0.8571 0.1002 1.4523 16942TIP3 OH2 7399 4.880 5.984 11.095 0.6117 -0.5974 -0.4442 16942TIP3 H1 7400 4.862 6.044 11.167 0.7377 0.2175 -1.0724 16942TIP3 H2 7401 4.936 6.035 11.036 0.5012 -1.2478 -1.1155 16943TIP3 OH2 7402 2.455 10.179 3.217 -0.6043 0.4177 0.1459 16943TIP3 H1 7403 2.402 10.195 3.295 -0.0341 0.6454 0.4954 16943TIP3 H2 7404 2.515 10.109 3.244 -2.4747 -1.7896 -1.0680 16944TIP3 OH2 7405 2.165 7.213 9.269 -0.1250 0.2579 -0.4506 16944TIP3 H1 7406 2.207 7.194 9.353 -1.7179 0.0733 0.3376 16944TIP3 H2 7407 2.142 7.127 9.233 -0.8544 0.3896 -0.3153 16945TIP3 OH2 7408 5.492 1.020 13.277 0.0586 -0.3245 0.1790 16945TIP3 H1 7409 5.493 1.098 13.333 0.4786 -0.2005 0.0038 16945TIP3 H2 7410 5.417 1.033 13.219 -0.8181 -0.7967 1.1794 16946TIP3 OH2 7411 3.625 6.303 13.387 0.8047 0.0219 0.3622 16946TIP3 H1 7412 3.581 6.304 13.472 0.7105 0.0654 0.3129 16946TIP3 H2 7413 3.630 6.395 13.362 -0.7833 -0.0985 -0.5094 16947TIP3 OH2 7414 5.109 11.036 1.352 -0.6045 -0.2412 -0.2206 16947TIP3 H1 7415 5.094 11.088 1.431 -1.3661 0.7091 -0.9568 16947TIP3 H2 7416 5.024 11.034 1.308 -0.1150 -0.4337 -1.2027 16948TIP3 OH2 7417 3.457 11.294 13.115 0.5896 0.4964 0.1175 16948TIP3 H1 7418 3.489 11.375 13.154 -0.2187 2.0852 -2.2839 16948TIP3 H2 7419 3.368 11.284 13.149 1.4482 -0.7572 2.2321 16949TIP3 OH2 7420 7.607 3.342 11.566 0.3008 -0.2117 -0.3140 16949TIP3 H1 7421 7.515 3.323 11.584 -0.0168 0.4053 -1.2184 16949TIP3 H2 7422 7.641 3.379 11.647 -0.6469 0.9853 -0.4474 16950TIP3 OH2 7423 10.049 6.738 8.295 0.0083 -0.1566 -0.0940 16950TIP3 H1 7424 10.102 6.794 8.352 -1.7177 -0.1433 1.6404 16950TIP3 H2 7425 10.083 6.650 8.311 -1.3575 -0.3585 2.2208 16951TIP3 OH2 7426 9.944 2.098 9.566 -0.3299 0.1206 -0.7849 16951TIP3 H1 7427 9.867 2.155 9.567 -2.3556 -2.4290 -0.2567 16951TIP3 H2 7428 9.972 2.093 9.658 0.4303 0.9378 -0.9575 16952TIP3 OH2 7429 2.763 6.109 13.108 0.7668 -0.0857 0.1676 16952TIP3 H1 7430 2.787 6.145 13.194 1.3680 0.5030 -0.2337 16952TIP3 H2 7431 2.818 6.157 13.046 0.2292 -0.4012 -0.5654 16953TIP3 OH2 7432 5.538 7.952 10.282 0.0805 0.4119 0.0409 16953TIP3 H1 7433 5.606 7.997 10.333 0.1065 0.0293 0.3529 16953TIP3 H2 7434 5.484 7.907 10.348 0.3711 -0.4403 -0.2802 16954TIP3 OH2 7435 4.590 8.812 0.325 -0.2301 -0.0908 -0.1592 16954TIP3 H1 7436 4.685 8.820 0.327 -0.1546 -0.8257 -0.6164 16954TIP3 H2 7437 4.563 8.830 0.415 0.2281 1.3680 -0.2840 16955TIP3 OH2 7438 6.969 7.486 9.444 -0.3652 -0.2692 -0.2020 16955TIP3 H1 7439 6.957 7.546 9.518 -1.8738 2.1795 -2.2310 16955TIP3 H2 7440 6.944 7.400 9.477 -1.7340 0.8692 1.9249 16956TIP3 OH2 7441 4.219 10.487 0.718 -0.0432 0.3275 -0.2271 16956TIP3 H1 7442 4.139 10.489 0.666 0.0748 -0.8100 -0.4788 16956TIP3 H2 7443 4.210 10.410 0.773 0.4677 0.7254 0.4313 16957TIP3 OH2 7444 1.004 0.097 8.294 0.6354 0.3139 -0.2449 16957TIP3 H1 7445 0.972 0.184 8.315 -0.3514 0.0831 -0.7499 16957TIP3 H2 7446 1.094 0.096 8.326 1.1700 2.0092 -1.5407 16958TIP3 OH2 7447 1.006 10.094 -0.010 -0.0133 -0.6981 -0.3604 16958TIP3 H1 7448 0.961 10.168 0.030 1.2607 -0.7175 1.1829 16958TIP3 H2 7449 1.096 10.099 0.023 0.3650 -2.3463 -1.0330 16959TIP3 OH2 7450 2.025 6.494 4.976 -0.3749 0.0255 -0.7185 16959TIP3 H1 7451 2.114 6.472 5.005 -0.8908 0.0719 1.0586 16959TIP3 H2 7452 2.006 6.433 4.906 0.1706 -1.6817 0.5527 16960TIP3 OH2 7453 4.683 2.660 10.240 -0.3034 0.5599 0.0354 16960TIP3 H1 7454 4.624 2.650 10.166 -0.6735 0.9297 0.2766 16960TIP3 H2 7455 4.715 2.750 10.233 -0.7485 0.7739 0.6098 16961TIP3 OH2 7456 10.052 1.436 9.193 -0.7558 -0.5059 -0.4218 16961TIP3 H1 7457 10.127 1.379 9.206 -0.6971 -0.6377 -1.3428 16961TIP3 H2 7458 10.048 1.489 9.273 0.0375 -0.8066 -0.1805 16962TIP3 OH2 7459 8.713 11.052 11.523 -0.2031 -0.7716 -0.3170 16962TIP3 H1 7460 8.752 11.060 11.609 0.6648 0.1364 -0.7805 16962TIP3 H2 7461 8.654 11.127 11.517 1.2915 0.3837 -1.2767 16963TIP3 OH2 7462 0.023 11.224 11.963 -0.6180 0.8467 0.3098 16963TIP3 H1 7463 -0.010 11.166 11.894 0.3133 1.0531 -0.3285 16963TIP3 H2 7464 0.058 11.299 11.916 1.4679 0.2933 0.8804 16964TIP3 OH2 7465 8.240 0.371 9.291 -0.1236 -0.0564 0.2034 16964TIP3 H1 7466 8.250 0.344 9.382 -2.4596 2.9281 1.5181 16964TIP3 H2 7467 8.321 0.418 9.271 0.4030 -0.7262 0.6940 16965TIP3 OH2 7468 5.537 9.319 8.686 0.5444 -0.5925 -0.4703 16965TIP3 H1 7469 5.464 9.287 8.739 0.3079 -0.1586 -0.5348 16965TIP3 H2 7470 5.600 9.246 8.686 -0.9222 -1.9657 -2.4903 16966TIP3 OH2 7471 2.414 3.395 11.374 0.4894 0.4042 0.1883 16966TIP3 H1 7472 2.493 3.389 11.321 0.3205 -1.1834 0.0800 16966TIP3 H2 7473 2.440 3.450 11.449 2.0659 -1.0118 0.7542 16967TIP3 OH2 7474 2.619 11.181 1.233 -0.1720 0.2714 -0.2418 16967TIP3 H1 7475 2.670 11.120 1.179 1.6304 0.6586 0.9289 16967TIP3 H2 7476 2.638 11.267 1.196 0.7108 0.4948 0.6886 16968TIP3 OH2 7477 6.632 0.067 0.846 -0.0881 0.1548 0.3451 16968TIP3 H1 7478 6.723 0.070 0.875 -0.6200 1.3797 2.0419 16968TIP3 H2 7479 6.623 0.145 0.791 -0.4269 0.7817 1.2660 16969TIP3 OH2 7480 0.762 5.237 10.486 0.3457 0.4476 1.2760 16969TIP3 H1 7481 0.788 5.236 10.394 -1.0558 -0.9639 0.8502 16969TIP3 H2 7482 0.713 5.318 10.497 -1.7711 -0.5863 0.0398 16970TIP3 OH2 7483 11.225 7.923 2.858 0.2302 -0.6838 0.0892 16970TIP3 H1 7484 11.133 7.914 2.885 0.1631 1.1084 0.5787 16970TIP3 H2 7485 11.269 7.850 2.902 -0.7626 -0.8637 0.8434 16971TIP3 OH2 7486 2.848 1.521 2.666 0.7132 -0.1699 -0.3752 16971TIP3 H1 7487 2.865 1.495 2.757 -1.4206 -0.8021 -0.0933 16971TIP3 H2 7488 2.847 1.438 2.618 -0.2273 -0.0437 -0.5813 16972TIP3 OH2 7489 9.517 10.481 9.943 -0.4083 0.2516 -0.6501 16972TIP3 H1 7490 9.555 10.563 9.975 -1.3268 1.7171 -3.1076 16972TIP3 H2 7491 9.423 10.497 9.940 -0.5135 -0.5023 -2.2049 16973TIP3 OH2 7492 0.231 9.939 9.333 0.1139 0.0979 -0.1492 16973TIP3 H1 7493 0.236 10.020 9.282 0.9414 0.9442 1.2100 16973TIP3 H2 7494 0.217 9.967 9.423 1.6210 -1.1907 0.5445 16974TIP3 OH2 7495 8.271 0.235 8.267 -0.1815 -0.1190 0.3378 16974TIP3 H1 7496 8.271 0.163 8.329 3.7370 -0.8857 -0.2759 16974TIP3 H2 7497 8.269 0.314 8.321 0.9692 -0.7632 1.3502 16975TIP3 OH2 7498 3.819 1.742 10.798 0.3442 -0.4463 -0.1234 16975TIP3 H1 7499 3.755 1.670 10.795 0.6924 -0.7148 -1.5348 16975TIP3 H2 7500 3.765 1.821 10.801 -0.0406 -0.7047 -0.1148 16976TIP3 OH2 7501 9.084 7.512 10.453 -0.6838 -0.0185 0.1540 16976TIP3 H1 7502 9.036 7.431 10.438 -1.5372 0.1702 1.6783 16976TIP3 H2 7503 9.024 7.568 10.502 0.6601 0.6769 1.0972 16977TIP3 OH2 7504 7.681 4.346 1.281 0.4045 -0.3715 0.3556 16977TIP3 H1 7505 7.696 4.440 1.286 -2.0455 0.2204 -1.3359 16977TIP3 H2 7506 7.669 4.318 1.372 -0.8719 1.3936 0.7738 16978TIP3 OH2 7507 1.698 0.132 11.094 0.3037 -0.1850 0.0600 16978TIP3 H1 7508 1.659 0.049 11.121 -0.9295 0.6684 1.0055 16978TIP3 H2 7509 1.696 0.187 11.172 1.1420 0.7381 -0.5321 16979TIP3 OH2 7510 3.894 2.824 0.065 -0.3074 0.4885 -0.7061 16979TIP3 H1 7511 3.958 2.774 0.015 -0.7586 0.1941 -1.0029 16979TIP3 H2 7512 3.851 2.759 0.121 0.9200 0.9752 0.8895 16980TIP3 OH2 7513 7.536 6.678 3.932 0.4937 -0.7611 -0.6906 16980TIP3 H1 7514 7.447 6.667 3.900 0.2021 -0.8662 0.1136 16980TIP3 H2 7515 7.525 6.722 4.016 0.8472 -4.2550 1.3983 16981TIP3 OH2 7516 7.585 8.088 1.655 0.4504 0.8660 0.2498 16981TIP3 H1 7517 7.593 8.098 1.750 -0.7137 -0.6670 0.5500 16981TIP3 H2 7518 7.671 8.114 1.621 1.2633 0.3929 1.8253 16982TIP3 OH2 7519 1.529 0.767 0.258 -0.0294 -0.3935 -0.1522 16982TIP3 H1 7520 1.619 0.741 0.240 0.3036 0.5993 0.0307 16982TIP3 H2 7521 1.508 0.726 0.342 0.7123 0.4466 0.4608 16983TIP3 OH2 7522 10.532 0.822 9.522 0.0808 -0.0733 -0.4795 16983TIP3 H1 7523 10.504 0.776 9.601 -1.6890 -0.8210 -1.4681 16983TIP3 H2 7524 10.573 0.902 9.554 0.1478 -0.7361 1.2013 16984TIP3 OH2 7525 0.077 9.505 10.621 -0.3202 -0.2823 0.2386 16984TIP3 H1 7526 0.093 9.518 10.715 1.2516 3.1238 -0.3267 16984TIP3 H2 7527 -0.018 9.506 10.612 -0.4854 1.5086 1.6355 16985TIP3 OH2 7528 11.364 0.800 2.529 -0.5897 -0.6768 0.1058 16985TIP3 H1 7529 11.397 0.720 2.487 -2.3971 -0.8132 -1.1737 16985TIP3 H2 7530 11.347 0.774 2.620 1.7937 -0.8432 0.5753 16986TIP3 OH2 7531 11.532 4.228 4.421 0.1884 -0.1002 0.6445 16986TIP3 H1 7532 11.466 4.278 4.469 0.5593 0.8358 0.2053 16986TIP3 H2 7533 11.482 4.175 4.359 -0.1629 0.4662 0.4359 16987TIP3 OH2 7534 6.570 10.727 10.634 0.0309 -0.3843 0.4296 16987TIP3 H1 7535 6.645 10.768 10.676 -0.5698 1.4991 -0.2255 16987TIP3 H2 7536 6.600 10.707 10.545 -0.2542 0.4330 0.1457 16988TIP3 OH2 7537 4.687 7.640 10.372 -0.2417 0.3418 -0.3676 16988TIP3 H1 7538 4.760 7.698 10.349 0.0186 0.6913 1.2208 16988TIP3 H2 7539 4.688 7.638 10.468 0.5191 -3.2292 -0.3135 16989TIP3 OH2 7540 2.118 10.941 3.291 0.0096 -0.0630 0.1076 16989TIP3 H1 7541 2.088 10.940 3.200 -0.3021 1.4109 0.1748 16989TIP3 H2 7542 2.213 10.949 3.284 -0.0280 0.2349 -0.0869 16990TIP3 OH2 7543 2.149 0.992 11.422 -0.3457 0.5513 -0.1376 16990TIP3 H1 7544 2.106 1.005 11.337 -1.3301 0.6526 0.3658 16990TIP3 H2 7545 2.145 1.078 11.463 1.4116 0.8662 -0.5482 16991TIP3 OH2 7546 5.097 6.730 4.569 0.4058 0.4216 -0.7017 16991TIP3 H1 7547 5.063 6.640 4.570 0.7801 0.2601 1.2498 16991TIP3 H2 7548 5.024 6.783 4.537 -0.1870 -0.4321 -0.8078 16992TIP3 OH2 7549 8.367 7.634 9.026 -0.2299 -0.6595 0.1833 16992TIP3 H1 7550 8.382 7.540 9.018 0.6125 -0.6504 1.3800 16992TIP3 H2 7551 8.447 7.673 8.991 -0.0615 -0.4308 0.8114 16993TIP3 OH2 7552 9.765 0.754 10.604 0.2821 -0.3293 -0.1925 16993TIP3 H1 7553 9.799 0.665 10.598 0.5694 -0.1205 -2.8183 16993TIP3 H2 7554 9.689 0.754 10.546 -0.4111 0.8715 0.6715 16994TIP3 OH2 7555 0.852 2.708 9.227 -0.4120 0.1518 0.1350 16994TIP3 H1 7556 0.915 2.779 9.232 -0.3618 0.0770 0.5907 16994TIP3 H2 7557 0.794 2.733 9.155 -0.1539 0.4567 0.0306 16995TIP3 OH2 7558 0.057 8.569 0.163 0.0488 0.0956 0.1636 16995TIP3 H1 7559 0.003 8.647 0.164 -0.8260 -0.4776 -0.5472 16995TIP3 H2 7560 0.127 8.589 0.100 -0.5280 0.0824 -0.4884 16996TIP3 OH2 7561 8.710 4.407 9.050 -0.2250 0.1272 -0.6040 16996TIP3 H1 7562 8.770 4.401 8.976 1.3170 1.5966 0.4590 16996TIP3 H2 7563 8.742 4.341 9.112 -2.7775 -2.6295 -1.9651 16997TIP3 OH2 7564 5.337 9.789 2.848 -0.1677 0.2445 0.7320 16997TIP3 H1 7565 5.320 9.730 2.775 0.3785 -1.7035 2.0971 16997TIP3 H2 7566 5.251 9.807 2.886 -0.1724 -1.6283 1.7107 16998TIP3 OH2 7567 5.137 11.047 4.625 -0.3559 0.9679 0.1620 16998TIP3 H1 7568 5.165 11.129 4.583 -2.0169 1.6438 0.2823 16998TIP3 H2 7569 5.066 11.073 4.683 -0.5920 -0.5007 0.5759 16999TIP3 OH2 7570 7.264 6.475 3.913 -0.2438 0.2573 0.3954 16999TIP3 H1 7571 7.177 6.455 3.949 -0.3268 -1.0895 -0.4486 16999TIP3 H2 7572 7.247 6.491 3.820 0.4596 -0.5941 0.1049 17000TIP3 OH2 7573 10.956 10.255 10.620 -0.3130 0.0039 0.0604 17000TIP3 H1 7574 10.923 10.234 10.707 0.4112 0.2106 0.3899 17000TIP3 H2 7575 10.954 10.172 10.573 0.1566 -0.3051 0.5705 17001TIP3 OH2 7576 9.668 0.892 2.951 0.0113 0.2769 0.1323 17001TIP3 H1 7577 9.694 0.981 2.925 -2.0920 0.4781 -1.5464 17001TIP3 H2 7578 9.710 0.835 2.887 2.4738 -0.1746 1.9909 17002TIP3 OH2 7579 2.126 4.482 2.440 -0.1531 -0.1396 -0.0397 17002TIP3 H1 7580 2.127 4.540 2.516 -2.6901 -0.0291 0.0057 17002TIP3 H2 7581 2.124 4.541 2.364 -0.5324 -0.1841 -0.0682 17003TIP3 OH2 7582 3.177 7.133 3.400 0.2191 -0.4976 0.0663 17003TIP3 H1 7583 3.246 7.080 3.360 -0.2901 -0.9419 -0.2364 17003TIP3 H2 7584 3.100 7.117 3.345 0.1591 0.8719 -0.2762 17004TIP3 OH2 7585 10.495 11.138 2.898 -0.0008 -0.0296 -0.1256 17004TIP3 H1 7586 10.503 11.231 2.881 0.6215 -0.0408 0.1043 17004TIP3 H2 7587 10.447 11.133 2.981 -1.3792 0.0483 -0.8762 17005TIP3 OH2 7588 9.937 7.955 1.148 0.4129 0.3354 0.1476 17005TIP3 H1 7589 9.982 8.039 1.146 0.0603 0.5750 1.4173 17005TIP3 H2 7590 9.885 7.957 1.228 -0.4769 -0.6463 -0.3736 17006TIP3 OH2 7591 11.434 1.090 8.450 0.4920 -0.0641 0.4572 17006TIP3 H1 7592 11.429 1.155 8.380 -0.3491 -0.4157 0.1794 17006TIP3 H2 7593 11.527 1.069 8.456 0.8351 1.5131 0.8883 17007TIP3 OH2 7594 2.519 8.803 8.984 -0.1278 0.0988 0.2640 17007TIP3 H1 7595 2.447 8.856 8.949 -1.8449 -1.9124 0.5864 17007TIP3 H2 7596 2.481 8.757 9.059 2.2454 0.9101 2.1038 17008TIP3 OH2 7597 8.268 1.616 13.505 0.1809 -0.2248 0.4388 17008TIP3 H1 7598 8.257 1.521 13.508 0.3649 -0.2689 -0.1679 17008TIP3 H2 7599 8.179 1.649 13.494 0.1566 -0.3448 0.2688 17009TIP3 OH2 7600 2.454 4.845 10.879 0.0930 0.2659 -0.2799 17009TIP3 H1 7601 2.457 4.792 10.959 -0.6394 1.0405 0.2775 17009TIP3 H2 7602 2.360 4.851 10.858 0.2566 0.3386 -1.0218 17010TIP3 OH2 7603 9.356 8.600 8.941 -0.6137 0.2947 0.0204 17010TIP3 H1 7604 9.276 8.581 8.893 0.1334 -3.7933 -0.0231 17010TIP3 H2 7605 9.418 8.627 8.873 -1.0707 0.1241 -0.4758 17011TIP3 OH2 7606 9.136 5.931 0.440 0.2073 -0.5193 0.2906 17011TIP3 H1 7607 9.103 6.005 0.388 -0.8562 -0.2265 1.3463 17011TIP3 H2 7608 9.230 5.930 0.422 0.6018 2.2561 1.6009 17012TIP3 OH2 7609 10.061 10.677 2.201 -0.5501 -1.0539 -0.3880 17012TIP3 H1 7610 10.139 10.732 2.202 -0.9984 -0.3280 -2.0237 17012TIP3 H2 7611 10.093 10.590 2.227 0.5315 -0.4733 0.2888 17013TIP3 OH2 7612 8.297 1.116 2.296 -0.0428 -0.2652 -0.2830 17013TIP3 H1 7613 8.222 1.117 2.356 0.1063 3.2917 0.0914 17013TIP3 H2 7614 8.264 1.160 2.217 1.2737 0.1576 -0.6204 17014TIP3 OH2 7615 10.917 0.465 9.031 0.5219 0.8253 -0.0577 17014TIP3 H1 7616 11.008 0.482 9.005 0.0792 0.9467 -1.6376 17014TIP3 H2 7617 10.924 0.425 9.118 2.0785 0.9021 -0.1157 17015TIP3 OH2 7618 8.875 3.168 2.216 -0.2609 -0.3178 -0.1689 17015TIP3 H1 7619 8.950 3.177 2.276 0.1969 -0.6080 -0.6859 17015TIP3 H2 7620 8.873 3.251 2.169 0.3101 -0.6530 -0.7979 17016TIP3 OH2 7621 9.507 0.221 11.104 0.0341 0.2389 -0.4921 17016TIP3 H1 7622 9.590 0.269 11.100 0.8745 -1.1526 -0.1870 17016TIP3 H2 7623 9.442 0.288 11.125 1.1296 1.2925 -0.3558 17017TIP3 OH2 7624 10.541 6.898 2.640 0.2630 -0.1487 0.1049 17017TIP3 H1 7625 10.466 6.840 2.622 0.1949 -0.1437 0.3758 17017TIP3 H2 7626 10.598 6.886 2.564 -0.9104 1.3173 -1.0536 17018TIP3 OH2 7627 0.891 8.010 2.065 0.1590 0.1219 -0.5223 17018TIP3 H1 7628 0.873 7.936 2.007 -0.3954 -1.6297 1.7583 17018TIP3 H2 7629 0.975 7.989 2.106 -0.3655 0.3702 0.7103 17019TIP3 OH2 7630 11.459 10.243 11.081 0.2024 -0.3021 -0.6384 17019TIP3 H1 7631 11.458 10.160 11.033 -0.9837 -1.7650 1.7428 17019TIP3 H2 7632 11.367 10.260 11.102 0.7113 0.0171 1.4835 17020TIP3 OH2 7633 10.300 9.017 2.745 -0.7306 -0.4631 -0.1910 17020TIP3 H1 7634 10.287 9.081 2.815 -1.1932 -2.0965 1.3026 17020TIP3 H2 7635 10.378 9.048 2.698 -0.5396 0.8129 0.8963 17021TIP3 OH2 7636 11.024 5.337 9.811 -0.1041 -0.1495 0.0489 17021TIP3 H1 7637 10.974 5.259 9.834 0.2300 -1.1631 -2.3496 17021TIP3 H2 7638 10.958 5.403 9.790 -0.4050 -0.4140 0.1642 17022TIP3 OH2 7639 8.750 2.800 9.198 0.1020 -0.2326 0.3917 17022TIP3 H1 7640 8.758 2.828 9.107 1.2755 -1.6524 0.0295 17022TIP3 H2 7641 8.666 2.753 9.201 -0.1118 0.1254 0.1465 17023TIP3 OH2 7642 0.067 1.602 10.425 0.3758 0.1347 -0.2589 17023TIP3 H1 7643 0.047 1.647 10.343 -0.0139 -0.0298 -0.2575 17023TIP3 H2 7644 -0.019 1.582 10.463 0.5403 1.7752 1.0706 17024TIP3 OH2 7645 4.396 4.495 12.090 -0.2708 0.0121 -0.1646 17024TIP3 H1 7646 4.459 4.469 12.157 -1.1757 -3.2767 -0.4400 17024TIP3 H2 7647 4.331 4.546 12.138 -0.7026 -1.9457 1.4743 17025TIP3 OH2 7648 2.418 11.329 10.148 -0.4163 0.1839 0.1972 17025TIP3 H1 7649 2.376 11.269 10.087 1.6457 -0.3022 -0.8184 17025TIP3 H2 7650 2.438 11.406 10.096 1.6489 -0.3621 0.1085 17026TIP3 OH2 7651 11.061 1.145 12.335 -1.1326 0.1111 -0.8284 17026TIP3 H1 7652 11.148 1.103 12.339 -0.4694 1.4609 2.2815 17026TIP3 H2 7653 11.080 1.238 12.327 -2.2352 0.4589 0.2922 17027TIP3 OH2 7654 0.407 8.049 1.384 0.1020 0.3617 -0.1034 17027TIP3 H1 7655 0.414 8.143 1.365 -0.7567 0.8031 1.6239 17027TIP3 H2 7656 0.459 8.037 1.463 0.3440 -0.6654 -0.4090 17028TIP3 OH2 7657 8.323 11.164 10.399 0.1462 0.2595 -0.2100 17028TIP3 H1 7658 8.381 11.124 10.465 -0.0766 0.7086 0.2679 17028TIP3 H2 7659 8.236 11.131 10.420 -0.0067 0.8062 0.0523 17029TIP3 OH2 7660 9.600 2.518 10.320 0.0384 0.3459 -0.1093 17029TIP3 H1 7661 9.689 2.553 10.321 0.5678 -0.9038 -1.3156 17029TIP3 H2 7662 9.546 2.592 10.347 1.4058 1.1855 0.4672 17030TIP3 OH2 7663 9.268 11.372 12.730 0.4013 0.0019 0.3157 17030TIP3 H1 7664 9.332 11.308 12.698 1.9355 0.4748 2.2817 17030TIP3 H2 7665 9.297 11.393 12.819 -2.7534 -0.1027 1.4871 17031TIP3 OH2 7666 7.416 3.429 10.547 -0.1108 -0.2816 0.1211 17031TIP3 H1 7667 7.510 3.414 10.555 0.3093 1.8282 -0.1349 17031TIP3 H2 7668 7.407 3.525 10.547 -2.0787 -0.3848 -1.6904 17032TIP3 OH2 7669 5.308 5.218 10.502 -0.0662 -0.1913 -0.3028 17032TIP3 H1 7670 5.260 5.298 10.478 0.0244 -0.5426 -1.7787 17032TIP3 H2 7671 5.286 5.203 10.594 1.1495 2.3999 0.5147 17033TIP3 OH2 7672 10.703 6.707 9.546 0.5650 0.2252 -0.1769 17033TIP3 H1 7673 10.794 6.691 9.520 1.0788 1.4551 0.7535 17033TIP3 H2 7674 10.661 6.622 9.541 1.7829 -0.3744 -0.5858 17034TIP3 OH2 7675 2.119 10.905 9.218 0.3835 0.5003 0.0019 17034TIP3 H1 7676 2.152 10.972 9.157 -0.5458 -0.0115 -1.0914 17034TIP3 H2 7677 2.083 10.955 9.291 3.3912 1.0978 1.2241 17035TIP3 OH2 7678 7.335 9.614 4.529 0.4361 -0.0334 0.3261 17035TIP3 H1 7679 7.335 9.667 4.609 0.5732 -0.0807 0.3570 17035TIP3 H2 7680 7.279 9.540 4.550 -1.7114 1.2820 -0.4982 17036TIP3 OH2 7681 5.513 4.011 11.042 0.2212 0.2761 -0.0166 17036TIP3 H1 7682 5.451 4.084 11.048 0.3646 0.5208 -1.2060 17036TIP3 H2 7683 5.511 3.986 10.950 1.1158 -0.4098 0.1386 17037TIP3 OH2 7684 7.180 3.097 2.660 -0.1247 0.4113 -0.8229 17037TIP3 H1 7685 7.192 3.093 2.755 -0.3004 2.5980 -0.6465 17037TIP3 H2 7686 7.239 3.031 2.625 -1.0973 -1.4762 0.8401 17038TIP3 OH2 7687 2.092 0.140 9.664 0.0909 -0.3080 0.6364 17038TIP3 H1 7688 2.142 0.208 9.619 0.3170 -0.1855 1.0649 17038TIP3 H2 7689 2.061 0.181 9.745 1.1148 -0.9928 1.4091 17039TIP3 OH2 7690 7.472 11.336 12.166 0.2545 -0.0103 -0.4256 17039TIP3 H1 7691 7.416 11.264 12.195 -0.0332 0.1842 -0.5012 17039TIP3 H2 7692 7.414 11.395 12.118 0.5995 0.0005 -0.8353 17040TIP3 OH2 7693 0.456 10.124 8.855 -0.3271 -0.2818 0.0374 17040TIP3 H1 7694 0.544 10.144 8.822 0.0296 0.3622 1.2993 17040TIP3 H2 7695 0.422 10.060 8.794 0.4109 0.6161 -1.3823 17041TIP3 OH2 7696 3.291 7.889 3.738 -0.3464 -0.1790 -0.1795 17041TIP3 H1 7697 3.242 7.865 3.817 -0.0976 -2.8349 -0.7488 17041TIP3 H2 7698 3.224 7.923 3.678 -0.6384 1.2011 0.8547 17042TIP3 OH2 7699 9.122 2.283 12.938 0.4067 -0.6844 0.2097 17042TIP3 H1 7700 9.079 2.198 12.944 0.4188 -0.7244 -0.2334 17042TIP3 H2 7701 9.202 2.266 12.889 0.9837 -0.6260 1.1151 17043TIP3 OH2 7702 9.724 4.779 13.389 0.0484 0.3611 0.5013 17043TIP3 H1 7703 9.815 4.804 13.407 0.5488 0.3547 -1.7048 17043TIP3 H2 7704 9.679 4.791 13.473 1.8402 1.4369 1.3795 17044TIP3 OH2 7705 0.692 1.122 2.823 0.8436 0.3920 0.5859 17044TIP3 H1 7706 0.686 1.072 2.905 -0.0533 0.2269 0.4320 17044TIP3 H2 7707 0.769 1.085 2.778 0.4488 -0.5755 0.6717 17045TIP3 OH2 7708 5.504 8.859 13.496 0.2482 0.0458 0.2564 17045TIP3 H1 7709 5.456 8.878 13.577 1.6312 0.9795 0.9193 17045TIP3 H2 7710 5.482 8.932 13.438 0.0107 -0.1119 0.1474 17046TIP3 OH2 7711 -0.021 5.518 9.210 -0.1301 0.4995 -0.5176 17046TIP3 H1 7712 0.023 5.499 9.127 -1.1812 1.9340 -1.4470 17046TIP3 H2 7713 0.005 5.608 9.230 0.0964 0.1758 0.7154 17047TIP3 OH2 7714 0.723 7.801 0.536 0.0533 0.1433 0.3224 17047TIP3 H1 7715 0.769 7.722 0.508 1.4558 1.1129 -0.1812 17047TIP3 H2 7716 0.762 7.823 0.621 -1.9883 -0.9904 1.6652 17048TIP3 OH2 7717 5.166 9.085 11.851 -0.6104 0.2207 0.6806 17048TIP3 H1 7718 5.197 8.998 11.874 0.8171 0.9193 1.4869 17048TIP3 H2 7719 5.187 9.139 11.926 -0.0675 1.5937 -0.4137 17049TIP3 OH2 7720 10.036 9.167 12.385 -0.0378 0.2742 -0.4529 17049TIP3 H1 7721 10.070 9.077 12.386 -0.6364 0.0448 0.8122 17049TIP3 H2 7722 9.977 9.169 12.310 -0.9769 -0.7816 0.2138 17050TIP3 OH2 7723 3.176 8.987 11.642 -0.4201 0.4573 -0.0042 17050TIP3 H1 7724 3.237 9.060 11.631 -1.0166 1.0156 0.2899 17050TIP3 H2 7725 3.220 8.912 11.602 0.1259 1.0212 -0.4811 17051TIP3 OH2 7726 8.140 5.776 11.015 -0.4270 0.0611 -0.2649 17051TIP3 H1 7727 8.087 5.740 11.086 1.1404 0.6162 1.2597 17051TIP3 H2 7728 8.163 5.700 10.962 0.2751 -0.7546 1.1502 17052TIP3 OH2 7729 9.485 8.937 13.454 -0.2547 0.1088 -0.0718 17052TIP3 H1 7730 9.394 8.956 13.473 -0.1928 -0.5452 0.9624 17052TIP3 H2 7731 9.534 8.976 13.527 0.0699 -1.7065 0.7318 17053TIP3 OH2 7732 3.074 0.233 9.340 -0.4103 0.2185 -0.4672 17053TIP3 H1 7733 3.022 0.237 9.259 0.7384 1.2084 -1.1768 17053TIP3 H2 7734 3.058 0.144 9.373 -2.4835 0.4499 -0.6778 17054TIP3 OH2 7735 4.856 8.855 0.271 0.0471 -0.3960 0.8551 17054TIP3 H1 7736 4.916 8.808 0.212 -1.0820 0.9006 -1.4863 17054TIP3 H2 7737 4.905 8.932 0.299 -0.8069 1.4874 -2.2785 17055TIP3 OH2 7738 8.574 5.726 2.894 0.0999 0.2058 0.4243 17055TIP3 H1 7739 8.638 5.660 2.866 1.8577 2.2733 -0.7945 17055TIP3 H2 7740 8.548 5.770 2.813 0.1304 1.9574 1.3135 17056TIP3 OH2 7741 6.713 2.719 3.684 0.1584 0.1311 -0.0850 17056TIP3 H1 7742 6.688 2.645 3.740 -1.6320 0.8489 0.1403 17056TIP3 H2 7743 6.764 2.776 3.742 3.3971 -1.7934 -0.7912 17057TIP3 OH2 7744 1.314 11.003 3.124 -0.6436 -0.2180 -0.0344 17057TIP3 H1 7745 1.358 10.927 3.088 -0.2456 0.6460 -1.4422 17057TIP3 H2 7746 1.322 10.993 3.219 -0.9773 -2.1169 -0.1766 17058TIP3 OH2 7747 1.187 10.051 1.599 -0.0077 -0.5619 0.9049 17058TIP3 H1 7748 1.179 10.145 1.582 0.5220 -0.2533 2.2106 17058TIP3 H2 7749 1.256 10.045 1.666 0.8621 -1.9838 -0.0640 17059TIP3 OH2 7750 9.263 5.352 13.049 0.0602 -0.3089 -0.2061 17059TIP3 H1 7751 9.293 5.351 13.140 -2.0065 2.1360 0.6120 17059TIP3 H2 7752 9.219 5.268 13.038 1.2724 -1.1005 0.6682 17060TIP3 OH2 7753 9.254 1.975 9.288 -0.0048 0.4090 0.2072 17060TIP3 H1 7754 9.161 1.963 9.309 0.3324 0.0935 1.6335 17060TIP3 H2 7755 9.274 2.064 9.316 -0.0995 0.8389 -1.0383 17061TIP3 OH2 7756 3.293 2.292 13.446 -0.5862 -0.3367 -0.0998 17061TIP3 H1 7757 3.284 2.200 13.473 1.2877 -0.0282 1.7846 17061TIP3 H2 7758 3.270 2.343 13.523 -1.8093 0.8393 -1.1916 17062TIP3 OH2 7759 3.572 4.032 11.068 -0.2797 -0.1289 0.5773 17062TIP3 H1 7760 3.550 4.124 11.078 1.9664 0.5936 -0.4570 17062TIP3 H2 7761 3.503 3.997 11.011 -0.3320 1.2949 -0.2816 17063TIP3 OH2 7762 11.478 6.239 9.608 -0.0632 -0.5871 -0.3721 17063TIP3 H1 7763 11.431 6.176 9.663 -0.5529 0.1349 0.0539 17063TIP3 H2 7764 11.516 6.301 9.670 1.5449 -1.1969 -0.7055 17064TIP3 OH2 7765 1.186 5.378 3.515 -0.1245 -0.5586 0.2354 17064TIP3 H1 7766 1.120 5.424 3.567 0.4245 -0.5861 0.9883 17064TIP3 H2 7767 1.149 5.292 3.498 -0.0155 -0.8178 1.2445 17065TIP3 OH2 7768 4.855 11.398 11.540 0.3720 0.3888 -0.8898 17065TIP3 H1 7769 4.831 11.307 11.559 0.7529 0.1722 -1.4283 17065TIP3 H2 7770 4.937 11.392 11.490 1.3178 1.1027 0.5226 17066TIP3 OH2 7771 3.227 3.636 0.402 -0.1435 -0.0174 -0.0123 17066TIP3 H1 7772 3.283 3.591 0.338 0.8740 -2.6100 2.4805 17066TIP3 H2 7773 3.288 3.667 0.469 -1.3894 0.2180 1.0337 17067TIP3 OH2 7774 7.574 7.064 11.204 0.1001 -0.4015 0.4786 17067TIP3 H1 7775 7.540 7.153 11.212 0.3899 -0.0394 -1.6538 17067TIP3 H2 7776 7.513 7.010 11.254 -2.3499 0.5190 -1.3234 17068TIP3 OH2 7777 4.318 6.627 8.746 0.1566 0.5862 0.2599 17068TIP3 H1 7778 4.295 6.540 8.716 -0.9984 1.0747 -0.3493 17068TIP3 H2 7779 4.235 6.676 8.744 0.5811 1.4320 1.5070 17069TIP3 OH2 7780 10.617 10.712 11.451 -0.5456 0.2716 -0.1534 17069TIP3 H1 7781 10.622 10.674 11.363 -1.3279 1.8770 -0.9348 17069TIP3 H2 7782 10.705 10.700 11.487 -0.7734 -2.2779 -0.2944 17070TIP3 OH2 7783 3.647 0.890 9.245 -0.2670 0.0351 0.3199 17070TIP3 H1 7784 3.695 0.943 9.182 2.4221 -1.2998 1.1024 17070TIP3 H2 7785 3.606 0.821 9.192 0.2953 0.0846 -0.1867 17071TIP3 OH2 7786 3.812 8.528 10.958 0.1198 0.1191 -0.0341 17071TIP3 H1 7787 3.906 8.528 10.942 0.1397 1.3951 -0.0169 17071TIP3 H2 7788 3.773 8.519 10.871 0.2390 -0.6597 -0.0197 17072TIP3 OH2 7789 0.911 6.441 11.404 0.2971 0.0852 0.2511 17072TIP3 H1 7790 0.897 6.464 11.312 0.3085 0.0214 0.2332 17072TIP3 H2 7791 0.855 6.365 11.419 1.1539 -0.6208 -0.0154 17073TIP3 OH2 7792 0.577 2.596 3.544 -0.1956 -0.5873 -0.9746 17073TIP3 H1 7793 0.580 2.500 3.551 -0.1878 -0.4991 0.5402 17073TIP3 H2 7794 0.488 2.619 3.569 0.8395 0.0071 2.8477 17074TIP3 OH2 7795 2.376 5.934 12.642 -0.2588 0.0373 0.4109 17074TIP3 H1 7796 2.364 5.842 12.665 -1.6481 -0.2156 -1.1308 17074TIP3 H2 7797 2.443 5.933 12.574 0.6833 0.3183 1.3230 17075TIP3 OH2 7798 10.318 7.513 12.870 -0.0331 0.4856 -0.3156 17075TIP3 H1 7799 10.362 7.462 12.939 0.3550 0.7866 -0.3429 17075TIP3 H2 7800 10.269 7.580 12.918 1.1091 1.3868 -0.3741 17076TIP3 OH2 7801 10.814 3.486 10.423 -0.1233 0.2568 -0.4631 17076TIP3 H1 7802 10.866 3.440 10.489 -1.6953 0.6502 1.1156 17076TIP3 H2 7803 10.873 3.555 10.390 1.1176 -0.7524 -0.4444 17077TIP3 OH2 7804 1.708 2.903 9.171 0.6244 -0.0660 0.3551 17077TIP3 H1 7805 1.667 2.825 9.132 0.8149 0.1490 -0.2955 17077TIP3 H2 7806 1.650 2.975 9.146 -0.2979 -0.1586 2.1189 17078TIP3 OH2 7807 9.220 6.055 13.537 -0.1233 -0.1887 0.6131 17078TIP3 H1 7808 9.172 6.130 13.502 1.2639 1.2216 1.5867 17078TIP3 H2 7809 9.162 5.980 13.522 -1.3538 0.9873 -0.8130 17079TIP3 OH2 7810 10.641 0.256 10.727 -0.2355 0.0657 0.1447 17079TIP3 H1 7811 10.641 0.162 10.749 0.2716 0.2962 1.1945 17079TIP3 H2 7812 10.674 0.259 10.637 2.9641 -0.5817 1.1375 17080TIP3 OH2 7813 4.502 11.119 0.114 -0.2981 -0.2309 -0.9257 17080TIP3 H1 7814 4.592 11.123 0.146 -0.9025 -0.4521 0.9219 17080TIP3 H2 7815 4.470 11.034 0.143 -1.7049 0.6407 0.2411 17081TIP3 OH2 7816 2.487 0.126 4.167 -0.2545 0.5609 -0.1766 17081TIP3 H1 7817 2.437 0.100 4.090 -1.0703 0.3471 0.4192 17081TIP3 H2 7818 2.531 0.046 4.196 0.2655 0.6989 -0.5647 17082TIP3 OH2 7819 2.668 7.739 10.689 -0.5000 0.8625 -0.8456 17082TIP3 H1 7820 2.593 7.798 10.701 -0.9044 0.0215 1.3663 17082TIP3 H2 7821 2.633 7.652 10.709 0.3624 -0.0298 -2.8780 17083TIP3 OH2 7822 8.052 9.800 9.103 -0.2446 0.3268 0.7316 17083TIP3 H1 7823 7.994 9.855 9.156 -0.4651 1.8294 -0.9773 17083TIP3 H2 7824 8.020 9.811 9.013 1.3090 -0.6065 0.0247 17084TIP3 OH2 7825 10.266 5.232 12.491 0.1795 -0.2970 0.3347 17084TIP3 H1 7826 10.348 5.267 12.456 -0.5806 1.0367 -0.1804 17084TIP3 H2 7827 10.293 5.178 12.565 1.6521 -1.3608 -0.9087 17085TIP3 OH2 7828 6.703 9.967 1.546 0.3880 0.1529 -0.4377 17085TIP3 H1 7829 6.675 10.042 1.492 1.8205 0.0432 -1.3779 17085TIP3 H2 7830 6.622 9.937 1.587 -0.2287 2.2818 0.0650 17086TIP3 OH2 7831 0.245 0.926 8.789 0.0691 -0.1160 -0.0577 17086TIP3 H1 7832 0.257 1.017 8.763 -1.6455 0.3808 0.7449 17086TIP3 H2 7833 0.318 0.908 8.849 -0.4817 1.2907 1.0973 17087TIP3 OH2 7834 9.061 4.063 10.085 -0.0043 0.4174 0.0299 17087TIP3 H1 7835 8.984 4.042 10.032 -0.9246 0.6352 1.2400 17087TIP3 H2 7836 9.052 4.156 10.105 1.9893 1.1459 -2.0123 17088TIP3 OH2 7837 4.719 9.425 8.871 -0.0427 -0.4601 -0.0543 17088TIP3 H1 7838 4.797 9.480 8.858 0.3314 -1.2884 -1.6316 17088TIP3 H2 7839 4.743 9.340 8.832 -1.1899 -1.2210 0.8294 17089TIP3 OH2 7840 8.801 1.431 11.686 0.0326 -0.2915 0.5930 17089TIP3 H1 7841 8.852 1.397 11.612 0.0242 -0.5397 0.7018 17089TIP3 H2 7842 8.773 1.518 11.657 -0.3710 -0.5747 0.1075 17090TIP3 OH2 7843 0.948 1.144 4.759 0.5628 0.0374 -0.5234 17090TIP3 H1 7844 1.015 1.129 4.825 0.0559 3.5229 0.9764 17090TIP3 H2 7845 0.865 1.124 4.803 0.3458 0.2431 -0.8290 17091TIP3 OH2 7846 4.054 8.012 4.075 0.5174 -0.0491 0.3717 17091TIP3 H1 7847 4.012 8.090 4.040 0.2481 -0.0294 0.7288 17091TIP3 H2 7848 3.997 7.984 4.147 0.2965 -0.9069 -0.1191 17092TIP3 OH2 7849 0.149 8.768 12.852 0.1070 0.0078 0.7900 17092TIP3 H1 7850 0.134 8.808 12.937 -0.2585 -0.3387 0.8898 17092TIP3 H2 7851 0.104 8.825 12.790 0.0885 0.0753 0.8659 17093TIP3 OH2 7852 4.256 4.371 2.308 -0.3582 0.0789 0.0179 17093TIP3 H1 7853 4.286 4.443 2.364 0.6876 -0.7553 0.5628 17093TIP3 H2 7854 4.211 4.311 2.368 -0.1893 -0.2883 -0.2200 17094TIP3 OH2 7855 4.832 8.948 9.877 -0.0091 -0.2172 -0.1687 17094TIP3 H1 7856 4.860 8.857 9.864 0.7681 -0.0489 0.3053 17094TIP3 H2 7857 4.774 8.966 9.803 -0.1049 -1.0761 -0.3075 17095TIP3 OH2 7858 0.884 7.396 12.204 -0.0880 -0.3968 -0.6898 17095TIP3 H1 7859 0.792 7.389 12.180 0.1308 -0.6390 -1.5103 17095TIP3 H2 7860 0.885 7.397 12.300 -0.8156 -2.2946 -0.6250 17096TIP3 OH2 7861 8.417 4.392 8.992 0.3431 0.0427 0.3429 17096TIP3 H1 7862 8.406 4.406 8.898 1.0290 1.0687 0.4060 17096TIP3 H2 7863 8.510 4.406 9.008 0.0783 0.8042 1.3150 17097TIP3 OH2 7864 3.173 11.592 0.266 0.2834 -0.2580 0.1996 17097TIP3 H1 7865 3.195 11.581 0.359 0.0512 0.3747 0.3314 17097TIP3 H2 7866 3.101 11.530 0.252 0.1770 -0.2021 0.4938 17098TIP3 OH2 7867 9.341 1.106 3.982 0.0291 0.8957 0.4001 17098TIP3 H1 7868 9.349 1.138 3.892 -1.0045 -1.0488 -0.4521 17098TIP3 H2 7869 9.421 1.056 3.997 -0.6397 -0.4181 -0.2046 17099TIP3 OH2 7870 2.571 2.853 9.547 0.0266 0.5432 0.0805 17099TIP3 H1 7871 2.482 2.867 9.580 0.1450 0.3506 0.4884 17099TIP3 H2 7872 2.600 2.941 9.521 -0.0070 0.7312 0.6578 17100TIP3 OH2 7873 1.294 1.610 11.724 -0.2439 -0.2550 -0.0280 17100TIP3 H1 7874 1.266 1.642 11.810 -0.9749 -0.5132 -0.1697 17100TIP3 H2 7875 1.335 1.525 11.742 1.8259 0.7548 0.3678 17101TIP3 OH2 7876 9.664 4.769 0.093 0.0512 -0.6537 -0.1953 17101TIP3 H1 7877 9.720 4.815 0.155 2.5643 -2.3551 -1.0324 17101TIP3 H2 7878 9.700 4.680 0.089 -1.9829 -1.4982 -1.7281 17102TIP3 OH2 7879 3.784 0.092 10.467 -0.4138 0.1663 0.2252 17102TIP3 H1 7880 3.778 0.101 10.372 -0.9529 1.6679 0.3870 17102TIP3 H2 7881 3.876 0.109 10.486 -0.5202 0.9602 0.0685 17103TIP3 OH2 7882 6.791 0.044 3.246 -0.3144 -0.1846 0.1106 17103TIP3 H1 7883 6.725 -0.011 3.289 -1.2511 1.2939 0.6531 17103TIP3 H2 7884 6.832 0.092 3.318 1.3472 -1.0265 -0.2303 17104TIP3 OH2 7885 2.917 6.484 0.492 -0.0096 -0.7650 0.6947 17104TIP3 H1 7886 2.985 6.550 0.509 0.5199 -1.1004 -0.0657 17104TIP3 H2 7887 2.948 6.406 0.537 2.0384 -2.0427 -2.5703 17105TIP3 OH2 7888 6.801 1.549 1.897 0.3385 -0.0118 0.0853 17105TIP3 H1 7889 6.772 1.468 1.939 0.8794 -0.6418 -0.7398 17105TIP3 H2 7890 6.771 1.542 1.807 -1.4233 1.6480 0.4776 17106TIP3 OH2 7891 8.581 4.732 10.003 -0.0549 0.1363 -0.0117 17106TIP3 H1 7892 8.562 4.798 10.070 0.7473 0.8014 -0.4292 17106TIP3 H2 7893 8.655 4.768 9.954 1.2602 -1.6291 0.5594 17107TIP3 OH2 7894 2.381 5.508 11.896 0.0130 0.1117 0.2502 17107TIP3 H1 7895 2.362 5.600 11.879 0.3778 0.2094 0.3570 17107TIP3 H2 7896 2.300 5.462 11.877 0.4599 0.1675 -2.0833 17108TIP3 OH2 7897 2.231 1.991 9.468 -0.1861 -0.1994 -0.1426 17108TIP3 H1 7898 2.266 2.055 9.529 -2.2308 -0.8762 1.8784 17108TIP3 H2 7899 2.160 2.037 9.423 -0.4051 -0.4934 -0.0980 17109TIP3 OH2 7900 2.434 5.659 10.551 0.1472 -0.2442 0.2711 17109TIP3 H1 7901 2.510 5.617 10.589 -0.2422 -1.1561 0.0604 17109TIP3 H2 7902 2.373 5.671 10.624 0.9115 1.5285 0.6752 17110TIP3 OH2 7903 6.823 10.806 3.708 0.3157 0.1562 -0.1279 17110TIP3 H1 7904 6.817 10.751 3.631 1.1356 -0.2378 0.0728 17110TIP3 H2 7905 6.897 10.865 3.689 0.2436 0.3443 0.1722 17111TIP3 OH2 7906 11.018 1.916 11.722 0.6385 0.1701 -0.2833 17111TIP3 H1 7907 11.024 2.011 11.710 -0.5471 0.3583 0.4225 17111TIP3 H2 7908 11.046 1.879 11.639 2.1037 1.0962 -0.2394 17112TIP3 OH2 7909 2.425 8.061 10.988 -0.2819 -0.1508 0.3072 17112TIP3 H1 7910 2.513 8.088 11.012 -0.5634 0.4826 0.6596 17112TIP3 H2 7911 2.378 8.143 10.972 -0.0876 -0.5257 -2.6345 17113TIP3 OH2 7912 2.595 0.535 2.521 -0.1983 0.1442 0.3467 17113TIP3 H1 7913 2.521 0.508 2.467 -0.1048 -0.6267 0.6010 17113TIP3 H2 7914 2.567 0.519 2.611 0.7142 -1.3267 0.4081 17114TIP3 OH2 7915 8.057 10.771 12.851 0.2657 0.3119 0.5431 17114TIP3 H1 7916 8.121 10.724 12.905 -0.3288 -1.0255 0.1364 17114TIP3 H2 7917 8.044 10.854 12.897 2.1760 0.5839 0.7013 17115TIP3 OH2 7918 7.873 1.851 10.882 -0.6243 -0.5249 -0.3232 17115TIP3 H1 7919 7.926 1.795 10.825 0.8337 -1.2401 1.6291 17115TIP3 H2 7920 7.847 1.924 10.826 1.6653 -0.6206 -1.6377 17116TIP3 OH2 7921 2.771 6.870 1.725 0.0387 0.6837 0.3648 17116TIP3 H1 7922 2.748 6.785 1.687 1.2202 0.1643 0.7937 17116TIP3 H2 7923 2.715 6.877 1.802 -1.0121 0.9081 -0.3818 17117TIP3 OH2 7924 5.218 7.322 2.102 0.0822 0.5101 0.5573 17117TIP3 H1 7925 5.263 7.340 2.184 -1.1578 0.3917 1.2814 17117TIP3 H2 7926 5.135 7.369 2.110 -0.0895 0.4292 -0.5992 17118TIP3 OH2 7927 1.135 5.047 1.403 0.0987 0.1609 0.7163 17118TIP3 H1 7928 1.048 5.083 1.424 -0.2898 0.1757 -0.7785 17118TIP3 H2 7929 1.196 5.113 1.436 -0.5838 2.0709 -1.4932 17119TIP3 OH2 7930 8.551 10.237 0.941 0.3638 -0.3770 -0.1201 17119TIP3 H1 7931 8.540 10.252 0.847 0.5407 -0.2964 -0.1288 17119TIP3 H2 7932 8.487 10.294 0.982 0.5472 -0.1299 -0.1784 17120TIP3 OH2 7933 9.849 2.731 2.337 0.2363 -0.0386 0.6952 17120TIP3 H1 7934 9.849 2.678 2.257 1.0367 0.9930 -0.0130 17120TIP3 H2 7935 9.934 2.712 2.378 -0.5997 -1.3853 1.8987 17121TIP3 OH2 7936 6.750 1.238 2.425 -0.1821 0.3661 -0.0635 17121TIP3 H1 7937 6.819 1.173 2.414 -0.1244 0.2255 1.0436 17121TIP3 H2 7938 6.671 1.187 2.443 -0.4602 0.5491 -0.7329 17122TIP3 OH2 7939 4.936 11.028 11.710 0.1246 0.6699 0.4779 17122TIP3 H1 7940 4.943 11.114 11.751 0.0904 1.3545 -0.9143 17122TIP3 H2 7941 5.024 11.008 11.678 -0.3842 1.4212 -1.5487 17123TIP3 OH2 7942 9.127 3.648 11.051 0.5076 0.0333 0.0501 17123TIP3 H1 7943 9.098 3.719 10.995 -0.2397 -0.2524 0.0673 17123TIP3 H2 7944 9.188 3.598 10.997 -0.5589 -0.5052 -0.6727 17124TIP3 OH2 7945 0.537 7.347 13.317 -0.0028 -0.0587 0.0449 17124TIP3 H1 7946 0.621 7.326 13.275 -0.6787 2.0245 -2.5394 17124TIP3 H2 7947 0.473 7.292 13.272 -0.3646 0.1512 0.2976 17125TIP3 OH2 7948 7.152 7.443 9.258 -0.4885 0.9131 -0.3541 17125TIP3 H1 7949 7.087 7.449 9.328 0.6952 -0.6937 0.9586 17125TIP3 H2 7950 7.223 7.391 9.295 -0.5619 -1.5978 -3.3153 17126TIP3 OH2 7951 0.279 7.871 12.221 -0.0595 -0.0214 0.4776 17126TIP3 H1 7952 0.211 7.811 12.189 -0.5399 0.6134 0.2946 17126TIP3 H2 7953 0.256 7.956 12.184 0.7353 0.2408 0.5704 17127TIP3 OH2 7954 0.554 11.096 11.006 -0.0605 -0.3691 0.1918 17127TIP3 H1 7955 0.475 11.089 10.953 0.0631 -1.1275 0.0930 17127TIP3 H2 7956 0.601 11.014 10.990 0.8882 0.1886 0.0303 17128TIP3 OH2 7957 8.496 1.015 13.495 -0.3527 0.1385 0.0222 17128TIP3 H1 7958 8.411 0.973 13.478 -0.2078 -0.0529 -0.2322 17128TIP3 H2 7959 8.477 1.109 13.490 -0.4617 0.0920 -0.4736 17129TIP3 OH2 7960 4.835 5.456 12.001 -0.1727 -0.0051 0.2740 17129TIP3 H1 7961 4.833 5.503 11.918 0.4318 -0.5838 -0.0752 17129TIP3 H2 7962 4.850 5.524 12.067 0.5642 0.3164 -0.2157 17130TIP3 OH2 7963 7.576 2.489 9.951 -0.2215 0.6058 0.2224 17130TIP3 H1 7964 7.601 2.581 9.953 -0.4700 0.6739 1.8168 17130TIP3 H2 7965 7.648 2.445 9.907 0.2839 1.4611 0.1855 17131TIP3 OH2 7966 5.135 8.935 12.217 0.0387 -0.7739 -0.2021 17131TIP3 H1 7967 5.108 8.848 12.245 -1.3306 -0.8891 -1.7259 17131TIP3 H2 7968 5.173 8.922 12.130 -3.6905 0.4714 -2.2413 17132TIP3 OH2 7969 6.313 0.966 9.586 0.1169 0.0244 0.5505 17132TIP3 H1 7970 6.301 0.895 9.649 1.2009 -1.9667 -1.3371 17132TIP3 H2 7971 6.225 1.001 9.572 -0.2722 -0.1142 2.3911 17133TIP3 OH2 7972 2.506 8.779 10.256 -0.3457 -0.1414 0.8710 17133TIP3 H1 7973 2.585 8.755 10.207 0.3656 0.3030 1.7565 17133TIP3 H2 7974 2.468 8.695 10.283 0.4613 -0.3475 1.3953 17134TIP3 OH2 7975 0.895 11.563 10.068 0.1421 -0.5070 0.5325 17134TIP3 H1 7976 0.895 11.584 10.161 0.3043 1.4195 0.1299 17134TIP3 H2 7977 0.803 11.544 10.048 -0.1729 0.6817 0.7693 17135TIP3 OH2 7978 6.277 0.044 12.378 0.4154 0.5437 0.1084 17135TIP3 H1 7979 6.253 0.075 12.465 0.4926 1.4312 -0.1772 17135TIP3 H2 7980 6.319 0.120 12.337 1.4909 -0.2308 -0.2648 17136TIP3 OH2 7981 6.130 2.186 0.243 0.3354 -0.2764 0.6077 17136TIP3 H1 7982 6.131 2.281 0.238 1.7963 -0.3234 -2.1000 17136TIP3 H2 7983 6.220 2.162 0.266 1.8282 -0.9542 -4.6633 17137TIP3 OH2 7984 0.607 11.434 0.302 -0.3445 0.5712 -0.3164 17137TIP3 H1 7985 0.514 11.452 0.293 -0.4283 -0.0739 -0.8208 17137TIP3 H2 7986 0.625 11.368 0.235 -0.1146 -1.4140 1.6047 17138TIP3 OH2 7987 7.824 2.624 8.515 0.5301 0.0395 -0.4949 17138TIP3 H1 7988 7.911 2.595 8.540 1.2743 1.1755 -1.5921 17138TIP3 H2 7989 7.838 2.676 8.435 -1.4073 -1.5880 -2.0083 17139TIP3 OH2 7990 1.312 11.112 2.020 0.5147 -0.1036 -0.3928 17139TIP3 H1 7991 1.266 11.195 2.006 4.1665 2.3427 0.5162 17139TIP3 H2 7992 1.383 11.114 1.956 1.1982 -2.1659 0.2231 17140TIP3 OH2 7993 9.336 0.877 11.736 0.1571 0.1072 -0.0129 17140TIP3 H1 7994 9.328 0.781 11.739 0.2320 0.1099 0.3492 17140TIP3 H2 7995 9.395 0.893 11.662 -1.6524 0.0045 -1.5820 17141TIP3 OH2 7996 0.150 2.229 0.827 -0.1150 -0.3867 -0.0705 17141TIP3 H1 7997 0.113 2.203 0.743 -1.8158 -0.0854 0.5489 17141TIP3 H2 7998 0.229 2.279 0.804 1.1014 -2.7247 -1.3701 17142TIP3 OH2 7999 5.411 5.277 2.800 -0.1822 -0.1623 0.0592 17142TIP3 H1 8000 5.399 5.367 2.771 -0.8373 -0.3948 -0.4153 17142TIP3 H2 8001 5.407 5.281 2.896 -2.6109 0.0065 0.0060 17143TIP3 OH2 8002 9.598 2.817 2.151 -0.0123 -0.3294 1.0780 17143TIP3 H1 8003 9.528 2.856 2.203 -0.3381 -0.1017 0.4804 17143TIP3 H2 8004 9.674 2.818 2.209 -0.2486 0.3448 1.3942 17144TIP3 OH2 8005 5.954 2.378 1.220 -0.4660 -0.2573 -0.2695 17144TIP3 H1 8006 6.019 2.397 1.151 -0.6371 0.4309 -0.2516 17144TIP3 H2 8007 5.903 2.305 1.185 0.3171 -0.8218 -0.2826 17145TIP3 OH2 8008 4.460 11.564 10.205 0.3803 0.0487 -0.0894 17145TIP3 H1 8009 4.507 11.506 10.146 0.3307 -0.0889 0.0048 17145TIP3 H2 8010 4.480 11.530 10.293 0.3355 0.1606 -0.0355 17146TIP3 OH2 8011 10.176 6.228 3.118 0.5525 -0.1344 -0.0181 17146TIP3 H1 8012 10.170 6.188 3.204 1.1247 0.7077 0.4350 17146TIP3 H2 8013 10.268 6.255 3.110 0.2131 1.0160 -0.3130 17147TIP3 OH2 8014 4.881 9.147 8.829 0.0734 0.4857 -0.1724 17147TIP3 H1 8015 4.975 9.159 8.842 0.3444 -0.8576 -0.6669 17147TIP3 H2 8016 4.865 9.055 8.853 -1.0799 0.6427 -0.2605 17148TIP3 OH2 8017 4.854 1.261 2.624 -0.1297 0.1062 0.5721 17148TIP3 H1 8018 4.949 1.259 2.626 -0.0167 -2.9634 -1.3116 17148TIP3 H2 8019 4.827 1.185 2.677 -1.5473 0.9977 1.1869 17149TIP3 OH2 8020 0.188 1.869 12.459 0.3310 0.6112 0.6539 17149TIP3 H1 8021 0.105 1.825 12.479 1.0261 -0.6609 0.8539 17149TIP3 H2 8022 0.169 1.962 12.469 -0.8998 0.3016 1.3746 17150TIP3 OH2 8023 8.788 3.939 11.492 0.2544 -0.2915 0.3814 17150TIP3 H1 8024 8.828 3.854 11.511 1.1794 0.2389 0.8955 17150TIP3 H2 8025 8.832 4.000 11.551 -0.6688 0.4870 0.2955 17151TIP3 OH2 8026 11.475 5.029 10.823 0.4760 -0.3547 0.3009 17151TIP3 H1 8027 11.404 4.993 10.877 1.1298 -1.9123 0.1810 17151TIP3 H2 8028 11.555 5.011 10.872 0.8034 1.6159 0.5530 17152TIP3 OH2 8029 1.278 3.327 12.411 -0.6636 -0.0861 -0.2984 17152TIP3 H1 8030 1.233 3.358 12.489 1.0846 2.2098 -0.1160 17152TIP3 H2 8031 1.223 3.356 12.338 -0.7314 0.5386 -0.0035 17153TIP3 OH2 8032 7.173 9.013 0.636 -0.1503 -0.2976 -0.0879 17153TIP3 H1 8033 7.256 8.974 0.662 -0.5397 -1.1964 -0.1270 17153TIP3 H2 8034 7.107 8.956 0.676 -0.7562 -0.6757 -1.5381 17154TIP3 OH2 8035 9.874 11.486 10.893 0.7885 0.0521 0.3024 17154TIP3 H1 8036 9.869 11.519 10.982 -0.4647 -1.7446 0.9524 17154TIP3 H2 8037 9.941 11.419 10.895 1.8879 1.0845 -0.5211 17155TIP3 OH2 8038 3.725 5.766 9.923 -0.7561 -0.3557 -0.5333 17155TIP3 H1 8039 3.639 5.747 9.962 -0.0920 -0.8385 0.7465 17155TIP3 H2 8040 3.769 5.819 9.989 0.6602 -1.7560 -0.3060 17156TIP3 OH2 8041 1.017 5.584 2.689 -0.6102 -0.2216 0.2110 17156TIP3 H1 8042 1.044 5.572 2.780 -0.3337 -0.9137 0.0457 17156TIP3 H2 8043 1.095 5.620 2.646 -0.6102 -0.2695 0.1702 17157TIP3 OH2 8044 10.200 6.253 2.694 -0.1158 0.0885 -0.5405 17157TIP3 H1 8045 10.194 6.187 2.762 1.4102 1.0240 0.5497 17157TIP3 H2 8046 10.125 6.235 2.636 -1.1953 -0.9825 1.1222 17158TIP3 OH2 8047 3.192 0.169 12.720 -0.2611 0.4352 0.1861 17158TIP3 H1 8048 3.131 0.110 12.677 -0.3931 1.1552 -0.6506 17158TIP3 H2 8049 3.262 0.113 12.752 -0.7590 -0.2549 0.0841 17159TIP3 OH2 8050 11.556 0.659 8.249 0.4108 -0.3173 0.0311 17159TIP3 H1 8051 11.462 0.661 8.265 -0.1314 0.3507 -2.8212 17159TIP3 H2 8052 11.569 0.584 8.190 1.5203 0.1706 -0.3739 17160TIP3 OH2 8053 1.001 8.850 11.089 -0.4113 -0.4959 0.0053 17160TIP3 H1 8054 0.919 8.900 11.094 -0.3158 -0.3265 -0.1133 17160TIP3 H2 8055 1.064 8.902 11.140 -0.5019 -0.8800 0.5227 17161TIP3 OH2 8056 0.152 3.078 13.358 -0.6540 -0.1718 -0.1388 17161TIP3 H1 8057 0.171 3.048 13.447 0.0258 0.1219 -0.1797 17161TIP3 H2 8058 0.174 3.004 13.303 0.5538 0.2061 -0.1968 17162TIP3 OH2 8059 3.969 9.226 9.543 -0.7045 0.0087 -0.1156 17162TIP3 H1 8060 3.993 9.162 9.611 -1.5233 1.7364 1.9303 17162TIP3 H2 8061 4.052 9.268 9.520 -0.5648 0.1817 0.6689 17163TIP3 OH2 8062 4.151 7.996 2.581 0.4601 0.8025 0.3729 17163TIP3 H1 8063 4.095 7.943 2.638 0.3577 2.1577 1.5833 17163TIP3 H2 8064 4.156 8.081 2.625 2.6626 1.0310 -0.2236 17164TIP3 OH2 8065 1.741 10.350 11.038 0.3592 -0.6778 -0.2362 17164TIP3 H1 8066 1.827 10.314 11.015 0.3767 -0.9740 0.2849 17164TIP3 H2 8067 1.757 10.406 11.113 -0.1946 -2.3731 1.2136 17165TIP3 OH2 8068 1.513 3.797 12.404 -0.0090 0.6041 -0.0163 17165TIP3 H1 8069 1.592 3.759 12.443 -2.4404 -3.4300 1.5564 17165TIP3 H2 8070 1.501 3.749 12.322 -0.3715 1.8727 -0.7352 17166TIP3 OH2 8071 10.957 7.379 9.635 -0.6673 -0.3715 -0.3132 17166TIP3 H1 8072 11.031 7.438 9.647 -0.0591 -1.0533 -0.6368 17166TIP3 H2 8073 10.973 7.337 9.551 -1.0452 -1.0666 -0.0448 17167TIP3 OH2 8074 1.659 3.849 9.592 -0.2345 -0.0372 -0.1697 17167TIP3 H1 8075 1.700 3.787 9.533 2.4419 0.8675 0.6107 17167TIP3 H2 8076 1.700 3.934 9.572 -2.3252 1.1248 0.1393 17168TIP3 OH2 8077 9.956 6.289 12.517 0.0853 -0.1223 0.4396 17168TIP3 H1 8078 9.936 6.196 12.524 -0.7029 0.1477 2.2144 17168TIP3 H2 8079 10.050 6.292 12.496 0.1165 -1.3060 0.3449 17169TIP3 OH2 8080 9.593 0.965 12.863 0.0202 0.1916 -0.5709 17169TIP3 H1 8081 9.651 0.983 12.937 -0.2335 -2.1688 0.2813 17169TIP3 H2 8082 9.510 1.004 12.887 -0.9834 -3.0374 1.9361 17170TIP3 OH2 8083 3.189 5.633 4.475 -0.7300 -0.6720 -0.0228 17170TIP3 H1 8084 3.217 5.606 4.388 -1.5049 0.6823 -0.7380 17170TIP3 H2 8085 3.156 5.553 4.516 0.5196 -1.5089 -0.6013 17171TIP3 OH2 8086 4.082 3.593 13.105 -0.5148 0.2187 0.3002 17171TIP3 H1 8087 4.055 3.538 13.031 -0.5978 1.1314 -0.3636 17171TIP3 H2 8088 4.016 3.662 13.109 0.3980 1.1272 0.1606 17172TIP3 OH2 8089 3.981 9.318 12.173 0.2449 -0.0762 0.3328 17172TIP3 H1 8090 3.953 9.235 12.135 -0.4383 1.0446 -1.7853 17172TIP3 H2 8091 4.076 9.318 12.162 0.2555 -0.6116 0.4011 17173TIP3 OH2 8092 4.447 3.186 0.132 0.3506 -0.2190 0.2183 17173TIP3 H1 8093 4.442 3.279 0.154 -2.3591 -0.3302 0.4009 17173TIP3 H2 8094 4.541 3.166 0.136 1.0869 2.5860 -0.3017 17174TIP3 OH2 8095 3.654 3.908 9.183 -0.3484 -0.5945 -0.0061 17174TIP3 H1 8096 3.614 3.821 9.171 0.1385 -0.6306 -1.7008 17174TIP3 H2 8097 3.629 3.956 9.104 0.6494 0.3096 0.2129 17175TIP3 OH2 8098 2.074 5.061 2.922 -0.2630 0.7038 1.1801 17175TIP3 H1 8099 2.162 5.088 2.947 -0.2268 0.5109 1.2681 17175TIP3 H2 8100 2.044 5.007 2.995 0.3543 -0.9755 0.2483 17176TIP3 OH2 8101 5.964 1.662 10.191 0.5012 0.2620 0.0866 17176TIP3 H1 8102 5.980 1.720 10.266 0.9101 0.7309 -0.3644 17176TIP3 H2 8103 5.870 1.670 10.175 0.4869 0.4893 0.2797 17177TIP3 OH2 8104 0.244 2.469 10.363 0.1338 -0.5948 0.1054 17177TIP3 H1 8105 0.216 2.494 10.276 1.2115 0.5886 0.0719 17177TIP3 H2 8106 0.316 2.529 10.384 -0.6585 -0.2523 2.1583 17178TIP3 OH2 8107 4.271 4.284 4.677 0.1360 -0.0986 -0.1791 17178TIP3 H1 8108 4.325 4.310 4.752 -1.1989 0.0466 0.7581 17178TIP3 H2 8109 4.188 4.329 4.690 0.6717 2.0238 -3.1071 17179TIP3 OH2 8110 0.938 0.195 1.780 0.2443 0.0579 0.1911 17179TIP3 H1 8111 0.882 0.251 1.833 -0.2995 0.3060 -0.6134 17179TIP3 H2 8112 0.942 0.113 1.828 2.4327 1.2635 2.2532 17180TIP3 OH2 8113 1.694 10.996 11.099 0.2408 0.2637 -0.2246 17180TIP3 H1 8114 1.748 10.945 11.039 1.0158 0.0926 0.6015 17180TIP3 H2 8115 1.732 10.981 11.185 -0.8856 0.4713 0.3271 17181TIP3 OH2 8116 11.593 2.128 10.028 -0.7434 -0.5472 -0.3608 17181TIP3 H1 8117 11.593 2.120 9.932 -0.6696 -1.7367 -0.2751 17181TIP3 H2 8118 11.537 2.203 10.045 -0.7439 -0.3103 -1.3472 17182TIP3 OH2 8119 5.334 3.872 10.341 -0.3061 0.3639 0.1846 17182TIP3 H1 8120 5.396 3.839 10.405 0.5531 -0.8606 -1.2205 17182TIP3 H2 8121 5.386 3.923 10.280 -1.2491 2.2917 0.8885 17183TIP3 OH2 8122 6.032 6.787 3.686 -0.0660 -0.2705 0.0378 17183TIP3 H1 8123 6.018 6.856 3.751 0.3723 0.1853 -0.3499 17183TIP3 H2 8124 6.126 6.769 3.690 -0.3490 -1.7344 1.0294 17184TIP3 OH2 8125 0.172 7.154 10.218 0.6196 0.2465 -0.4659 17184TIP3 H1 8126 0.217 7.097 10.280 0.3644 0.3348 -0.1931 17184TIP3 H2 8127 0.129 7.220 10.273 -1.8107 -1.1766 -0.4793 17185TIP3 OH2 8128 7.177 2.867 1.981 -0.3942 0.6841 -0.7962 17185TIP3 H1 8129 7.117 2.797 1.955 0.8984 -0.4896 -0.7383 17185TIP3 H2 8130 7.263 2.837 1.951 0.1372 2.4667 -1.1650 17186TIP3 OH2 8131 1.251 5.183 12.211 -0.1220 -0.4411 0.0971 17186TIP3 H1 8132 1.211 5.131 12.280 -3.1932 0.7004 -0.6746 17186TIP3 H2 8133 1.248 5.125 12.134 -0.8642 -0.1770 -0.0838 17187TIP3 OH2 8134 7.829 2.306 2.741 -0.2573 -0.1065 -0.1338 17187TIP3 H1 8135 7.838 2.365 2.815 -1.5848 -0.4743 0.3578 17187TIP3 H2 8136 7.844 2.218 2.778 0.0517 -0.2172 -0.5113 17188TIP3 OH2 8137 10.723 0.666 3.552 0.2297 0.2768 -0.4602 17188TIP3 H1 8138 10.734 0.666 3.457 0.9986 0.0797 -0.3809 17188TIP3 H2 8139 10.628 0.669 3.565 0.0318 -1.4716 -1.2501 17189TIP3 OH2 8140 1.384 2.070 3.800 0.3560 0.3324 -0.4196 17189TIP3 H1 8141 1.434 1.989 3.798 -0.8381 -0.4512 0.0279 17189TIP3 H2 8142 1.433 2.131 3.745 2.1901 -0.1423 0.6415 17190TIP3 OH2 8143 3.439 11.317 1.413 -0.2749 -0.0274 0.0679 17190TIP3 H1 8144 3.459 11.248 1.476 0.1516 -2.0115 -2.0847 17190TIP3 H2 8145 3.524 11.349 1.383 -0.4210 -0.4003 -0.7867 17191TIP3 OH2 8146 2.100 6.223 10.096 0.4396 0.4089 -0.3639 17191TIP3 H1 8147 2.111 6.221 10.191 -1.8322 -0.7524 -0.0566 17191TIP3 H2 8148 2.043 6.299 10.080 0.1648 0.1291 -0.7123 17192TIP3 OH2 8149 2.327 8.393 3.702 -0.5401 -0.1131 -0.0061 17192TIP3 H1 8150 2.328 8.459 3.771 1.2686 1.1869 -1.1808 17192TIP3 H2 8151 2.242 8.403 3.660 -0.4938 1.1270 0.1687 17193TIP3 OH2 8152 11.002 3.559 11.325 -0.5721 -0.1597 -0.0663 17193TIP3 H1 8153 10.927 3.565 11.385 -1.2496 2.9164 -1.0481 17193TIP3 H2 8154 11.078 3.552 11.382 -1.3164 1.2167 1.1707 17194TIP3 OH2 8155 10.162 0.267 11.184 -0.6513 -0.0224 -0.5769 17194TIP3 H1 8156 10.132 0.358 11.180 2.3035 1.0923 -0.3596 17194TIP3 H2 8157 10.170 0.240 11.093 0.5991 0.8136 -0.7561 17195TIP3 OH2 8158 1.251 2.434 1.163 0.4266 0.3937 0.0287 17195TIP3 H1 8159 1.194 2.408 1.091 0.7395 -1.9474 0.5354 17195TIP3 H2 8160 1.338 2.404 1.137 0.8177 0.8929 0.7233 17196TIP3 OH2 8161 7.250 3.911 3.608 0.0266 0.0024 -0.3892 17196TIP3 H1 8162 7.312 3.983 3.624 0.9137 -0.7679 -0.2820 17196TIP3 H2 8163 7.171 3.937 3.655 0.3331 0.9023 -0.3413 17197TIP3 OH2 8164 5.151 3.957 4.497 0.2504 0.0919 -0.2995 17197TIP3 H1 8165 5.235 3.938 4.540 -0.0576 -1.3292 -0.2854 17197TIP3 H2 8166 5.174 4.015 4.425 0.8838 1.8832 1.2647 17198TIP3 OH2 8167 5.334 5.913 1.952 -0.1903 -0.0272 0.4056 17198TIP3 H1 8168 5.310 5.841 1.894 -1.0773 0.0412 0.6770 17198TIP3 H2 8169 5.417 5.885 1.992 0.2134 -0.2492 -0.5665 17199TIP3 OH2 8170 0.374 7.635 3.834 -0.8508 0.1906 -0.1582 17199TIP3 H1 8171 0.410 7.570 3.774 -1.2811 -1.4506 1.2951 17199TIP3 H2 8172 0.289 7.658 3.796 -0.9969 -0.6157 -0.3240 17200TIP3 OH2 8173 5.582 1.877 9.667 -0.6335 -0.0814 0.3735 17200TIP3 H1 8174 5.615 1.932 9.738 2.3804 -0.0781 -0.8541 17200TIP3 H2 8175 5.584 1.788 9.703 -0.2530 0.0404 0.6652 17201TIP3 OH2 8176 0.717 2.927 3.269 0.6330 -0.1517 -0.3610 17201TIP3 H1 8177 0.721 2.883 3.354 0.3057 -1.1367 -0.8332 17201TIP3 H2 8178 0.646 2.882 3.222 -0.9584 2.0800 -0.2446 17202TIP3 OH2 8179 7.352 8.483 3.147 0.5349 -0.0865 -0.0717 17202TIP3 H1 8180 7.364 8.446 3.059 -0.8876 -0.4840 -0.1238 17202TIP3 H2 8181 7.272 8.536 3.139 0.6591 0.2521 0.8759 17203TIP3 OH2 8182 9.665 8.647 11.516 -0.3300 0.0444 -0.5115 17203TIP3 H1 8183 9.694 8.736 11.497 0.3203 0.0275 0.3079 17203TIP3 H2 8184 9.721 8.591 11.462 -2.1479 0.1785 -2.6486 17204TIP3 OH2 8185 7.458 11.597 2.447 0.1951 -0.0238 -0.4002 17204TIP3 H1 8186 7.437 11.541 2.522 -0.0007 -0.4255 -0.7475 17204TIP3 H2 8187 7.383 11.657 2.441 0.6211 0.5783 0.2503 17205TIP3 OH2 8188 10.556 2.561 11.441 0.0690 -0.3363 0.7294 17205TIP3 H1 8189 10.574 2.597 11.528 -2.8862 1.3147 0.7638 17205TIP3 H2 8190 10.604 2.618 11.381 1.1829 -0.7883 1.1489 17206TIP3 OH2 8191 0.383 11.156 13.446 0.4973 -0.0344 -0.4375 17206TIP3 H1 8192 0.294 11.167 13.413 0.9366 -0.2313 -1.7123 17206TIP3 H2 8193 0.397 11.061 13.449 0.2602 -0.0593 0.9362 17207TIP3 OH2 8194 7.419 7.744 11.213 -0.2328 -0.0993 0.2845 17207TIP3 H1 8195 7.371 7.760 11.295 -0.2741 -1.5192 0.5726 17207TIP3 H2 8196 7.489 7.810 11.212 -3.5687 3.8725 -1.4212 17208TIP3 OH2 8197 8.178 2.455 4.167 -0.1250 -0.2227 -0.0568 17208TIP3 H1 8198 8.119 2.497 4.104 -0.4408 -1.1287 -0.3872 17208TIP3 H2 8199 8.246 2.520 4.184 -0.4073 0.2832 -0.8240 17209TIP3 OH2 8200 2.031 8.697 4.214 0.4713 -0.5927 -0.2515 17209TIP3 H1 8201 1.970 8.682 4.142 0.5156 -0.4809 -0.3126 17209TIP3 H2 8202 2.094 8.626 4.208 -0.2251 -1.2915 0.4231 17210TIP3 OH2 8203 8.445 6.095 11.235 -0.0157 0.3963 0.1235 17210TIP3 H1 8204 8.357 6.073 11.265 0.1268 -1.8176 -0.8909 17210TIP3 H2 8205 8.501 6.027 11.274 1.5298 2.5460 1.9127 17211TIP3 OH2 8206 5.666 1.673 10.525 0.1722 -0.3276 -0.1188 17211TIP3 H1 8207 5.647 1.607 10.592 1.2803 -0.2342 0.3012 17211TIP3 H2 8208 5.751 1.649 10.490 -0.9727 -1.1863 -2.5178 17212TIP3 OH2 8209 6.503 10.483 0.381 0.5402 0.1204 -0.4441 17212TIP3 H1 8210 6.515 10.471 0.287 0.8450 -0.4661 -0.3362 17212TIP3 H2 8211 6.455 10.565 0.389 -0.0870 -0.1608 -1.1436 17213TIP3 OH2 8212 7.048 0.177 3.357 -0.0162 0.4767 0.0193 17213TIP3 H1 8213 6.971 0.177 3.414 -1.1593 -1.0310 -1.4353 17213TIP3 H2 8214 7.089 0.092 3.372 -0.2156 0.1442 -1.2278 17214TIP3 OH2 8215 7.678 4.510 2.012 -0.0896 -0.3342 0.7517 17214TIP3 H1 8216 7.693 4.552 1.927 1.0112 1.3432 1.7477 17214TIP3 H2 8217 7.609 4.445 1.993 -1.0656 1.1221 -1.0781 17215TIP3 OH2 8218 7.614 11.433 13.537 0.2415 0.0092 0.4351 17215TIP3 H1 8219 7.595 11.457 13.447 1.9430 -0.6804 -0.1394 17215TIP3 H2 8220 7.709 11.424 13.541 0.2613 0.5586 2.4408 17216TIP3 OH2 8221 1.251 4.184 2.350 0.6905 -0.4642 -0.2239 17216TIP3 H1 8222 1.207 4.129 2.284 0.5676 -1.1451 0.4155 17216TIP3 H2 8223 1.252 4.271 2.311 0.3251 -0.7913 -0.9930 17217TIP3 OH2 8224 9.752 11.066 2.967 -0.2248 0.3622 0.2379 17217TIP3 H1 8225 9.720 11.016 2.892 -2.7890 1.5198 0.4368 17217TIP3 H2 8226 9.741 11.157 2.942 1.5434 0.8275 0.9961 17218TIP3 OH2 8227 9.934 8.795 10.492 0.3631 0.0985 0.5003 17218TIP3 H1 8228 9.845 8.814 10.521 0.1561 1.3260 -0.8535 17218TIP3 H2 8229 9.982 8.775 10.573 -0.8728 0.4877 1.3532 17219TIP3 OH2 8230 6.257 11.300 8.324 -0.6563 0.3302 -0.0496 17219TIP3 H1 8231 6.327 11.275 8.384 0.1508 0.7767 -0.7838 17219TIP3 H2 8232 6.215 11.375 8.366 -0.5785 0.1733 0.3090 17220TIP3 OH2 8233 10.130 10.837 10.013 -0.3819 -0.2177 0.4206 17220TIP3 H1 8234 10.197 10.861 9.949 -1.1327 1.5484 0.2443 17220TIP3 H2 8235 10.179 10.810 10.091 0.5291 -1.2801 -0.4745 17221TIP3 OH2 8236 8.812 10.531 5.593 0.4811 -0.1926 0.4475 17221TIP3 H1 8237 8.888 10.559 5.543 0.0249 1.2570 0.5084 17221TIP3 H2 8238 8.789 10.607 5.646 -0.9200 -0.6523 0.5454 17222TIP3 OH2 8239 4.038 6.858 4.784 -0.4011 0.0030 -0.3576 17222TIP3 H1 8240 3.967 6.914 4.752 0.1528 0.9972 0.1059 17222TIP3 H2 8241 4.000 6.810 4.857 -0.6177 0.5005 -0.1382 17223TIP3 OH2 8242 0.988 1.749 3.956 0.0153 -0.2164 -0.0725 17223TIP3 H1 8243 1.065 1.697 3.932 0.6587 1.0263 -0.8470 17223TIP3 H2 8244 1.017 1.800 4.031 -0.6507 -1.0276 0.7609 17224TIP3 OH2 8245 0.896 0.354 13.524 -0.2268 0.3837 0.2056 17224TIP3 H1 8246 0.849 0.272 13.537 -1.0822 0.7979 -0.1799 17224TIP3 H2 8247 0.945 0.341 13.442 0.3694 -0.0603 0.6270 17225TIP3 OH2 8248 4.728 11.617 3.512 -0.7322 0.1571 -0.3734 17225TIP3 H1 8249 4.652 11.571 3.476 -1.8860 0.5978 1.3385 17225TIP3 H2 8250 4.694 11.659 3.591 0.5720 2.8622 -1.1309 17226TIP3 OH2 8251 0.112 4.888 10.929 0.6828 0.3573 -0.1475 17226TIP3 H1 8252 0.201 4.855 10.912 0.5010 -0.0813 -0.2757 17226TIP3 H2 8253 0.093 4.859 11.018 0.0910 -0.8948 -0.6561 17227TIP3 OH2 8254 1.815 5.012 12.648 0.4228 -0.5266 -0.2149 17227TIP3 H1 8255 1.719 5.008 12.645 0.3107 0.5325 1.1769 17227TIP3 H2 8256 1.837 5.096 12.607 0.7786 -0.8683 -0.7355 17228TIP3 OH2 8257 0.359 2.667 0.392 0.0003 -1.1583 0.1495 17228TIP3 H1 8258 0.312 2.584 0.404 -0.5116 -1.1189 -1.4290 17228TIP3 H2 8259 0.335 2.696 0.305 -0.1570 0.8983 0.8360 17229TIP3 OH2 8260 1.809 6.314 11.280 -0.1694 0.5132 -0.1737 17229TIP3 H1 8261 1.853 6.269 11.208 0.7787 -0.1455 0.7985 17229TIP3 H2 8262 1.841 6.404 11.275 0.9790 0.1442 0.2524 17230TIP3 OH2 8263 7.512 7.124 9.957 -0.4795 -0.2654 -0.5396 17230TIP3 H1 8264 7.511 7.051 10.018 -0.1699 -1.0973 -1.5047 17230TIP3 H2 8265 7.581 7.102 9.894 0.7726 1.6340 0.0819 17231TIP3 OH2 8266 10.892 5.462 12.842 -0.1734 -0.2185 -0.4490 17231TIP3 H1 8267 10.890 5.488 12.750 -0.4547 0.1582 -0.3376 17231TIP3 H2 8268 10.907 5.367 12.840 -2.5162 -0.6311 -0.9519 17232TIP3 OH2 8269 9.580 8.001 1.648 -0.0810 0.0765 -0.2513 17232TIP3 H1 8270 9.636 7.979 1.574 0.2277 -0.7205 0.2136 17232TIP3 H2 8271 9.586 7.926 1.707 1.0421 1.3882 1.4090 17233TIP3 OH2 8272 8.027 11.515 2.753 0.5966 0.1299 0.1504 17233TIP3 H1 8273 7.936 11.489 2.738 0.4109 0.4848 0.6461 17233TIP3 H2 8274 8.043 11.584 2.688 0.1579 0.8461 0.7913 17234TIP3 OH2 8275 9.376 11.557 10.919 -0.6718 0.1080 0.2867 17234TIP3 H1 8276 9.323 11.526 10.993 -2.4214 -2.1139 -1.7205 17234TIP3 H2 8277 9.447 11.493 10.912 -1.8337 -1.0922 -1.2604 17235TIP3 OH2 8278 8.034 1.559 9.809 0.2306 0.7438 -0.2058 17235TIP3 H1 8279 8.107 1.620 9.795 0.0520 0.7236 -1.3375 17235TIP3 H2 8280 7.957 1.607 9.778 -0.2195 0.7111 0.8431 17236TIP3 OH2 8281 10.818 0.717 13.063 -0.0880 0.2036 -0.3369 17236TIP3 H1 8282 10.788 0.642 13.011 -0.8607 0.4189 -0.2159 17236TIP3 H2 8283 10.763 0.790 13.035 0.3847 0.6379 -0.1613 17237TIP3 OH2 8284 4.000 1.215 4.135 0.1995 1.0699 0.1713 17237TIP3 H1 8285 4.006 1.132 4.183 0.6850 1.3074 0.5293 17237TIP3 H2 8286 4.051 1.201 4.055 1.3449 1.4115 0.8100 17238TIP3 OH2 8287 4.717 1.913 0.110 -0.1414 -0.2092 0.0340 17238TIP3 H1 8288 4.751 1.942 0.194 0.4189 0.8745 -0.5360 17238TIP3 H2 8289 4.710 1.818 0.118 0.8978 -0.2329 0.9456 17239TIP3 OH2 8290 9.803 3.817 1.642 0.2764 0.5734 -0.4091 17239TIP3 H1 8291 9.746 3.804 1.718 -0.9185 0.9904 -1.2104 17239TIP3 H2 8292 9.892 3.816 1.678 -0.2370 0.0906 0.8913 17240TIP3 OH2 8293 4.148 11.057 8.816 -0.0363 0.6788 -0.0229 17240TIP3 H1 8294 4.163 11.051 8.911 -0.8696 0.8316 0.1284 17240TIP3 H2 8295 4.060 11.093 8.809 0.2504 1.2387 -0.8660 17241TIP3 OH2 8296 1.907 5.592 2.236 0.3654 0.4507 -0.0132 17241TIP3 H1 8297 1.840 5.588 2.304 0.2377 0.0043 -0.1660 17241TIP3 H2 8298 1.989 5.578 2.283 0.5432 2.6025 0.4414 17242TIP3 OH2 8299 6.455 1.477 1.977 -0.0760 0.0013 0.1505 17242TIP3 H1 8300 6.480 1.385 1.984 2.0996 0.4549 -0.8892 17242TIP3 H2 8301 6.523 1.524 2.025 -0.5907 1.1343 -0.1945 17243TIP3 OH2 8302 5.893 0.490 8.451 -0.2145 0.7525 0.0832 17243TIP3 H1 8303 5.878 0.407 8.406 1.5202 -0.4776 1.5976 17243TIP3 H2 8304 5.978 0.519 8.421 2.1679 -1.3122 3.9369 17244TIP3 OH2 8305 3.684 7.175 4.619 0.2018 -1.2608 0.4182 17244TIP3 H1 8306 3.717 7.089 4.643 -1.2555 -1.7880 0.6004 17244TIP3 H2 8307 3.707 7.232 4.692 0.7331 -1.6025 0.5174 17245TIP3 OH2 8308 10.908 5.585 3.074 -0.0379 -0.2647 0.6071 17245TIP3 H1 8309 10.990 5.615 3.113 -0.4884 0.0758 1.3275 17245TIP3 H2 8310 10.911 5.618 2.984 0.8398 -0.7109 0.4594 17246TIP3 OH2 8311 10.976 10.109 12.634 0.0178 -0.3165 -0.2070 17246TIP3 H1 8312 11.054 10.141 12.679 -2.0912 2.3558 1.8812 17246TIP3 H2 8313 10.947 10.035 12.687 -0.1419 0.1688 0.3927 17247TIP3 OH2 8314 2.385 3.546 2.657 0.0259 0.1515 -0.2783 17247TIP3 H1 8315 2.457 3.508 2.708 -0.5212 -0.5501 -0.0018 17247TIP3 H2 8316 2.353 3.474 2.603 1.4567 1.2167 -2.6590 17248TIP3 OH2 8317 1.316 2.432 2.036 0.4094 0.3969 -0.7035 17248TIP3 H1 8318 1.303 2.462 1.945 0.5660 -0.4583 -1.0162 17248TIP3 H2 8319 1.404 2.464 2.058 0.1919 1.0058 -0.6813 17249TIP3 OH2 8320 2.704 3.100 0.782 0.4726 0.0107 0.0209 17249TIP3 H1 8321 2.698 3.188 0.819 -0.3728 -0.5159 1.2010 17249TIP3 H2 8322 2.616 3.084 0.745 0.2095 -0.8193 0.9797 17250TIP3 OH2 8323 1.898 9.583 1.468 0.0678 0.1704 0.0600 17250TIP3 H1 8324 1.945 9.512 1.512 2.2955 0.8512 -1.0993 17250TIP3 H2 8325 1.958 9.657 1.470 -1.3072 1.3590 -0.7419 17251TIP3 OH2 8326 9.622 0.700 10.359 0.4465 0.2798 0.4460 17251TIP3 H1 8327 9.594 0.610 10.346 3.1211 -0.4426 -0.9414 17251TIP3 H2 8328 9.707 0.707 10.315 0.5946 3.3470 0.9279 17252TIP3 OH2 8329 5.453 1.429 0.436 -0.4368 -0.2736 0.0641 17252TIP3 H1 8330 5.485 1.352 0.483 0.1443 0.8368 1.5305 17252TIP3 H2 8331 5.365 1.404 0.406 0.8892 -2.6433 -2.2681 17253TIP3 OH2 8332 2.823 2.641 9.579 -0.5140 0.4002 0.1651 17253TIP3 H1 8333 2.845 2.641 9.485 -3.9624 -0.0243 -0.7853 17253TIP3 H2 8334 2.775 2.722 9.592 -0.0936 0.4332 1.6197 17254TIP3 OH2 8335 11.227 11.460 2.078 -0.1245 0.0555 -0.5764 17254TIP3 H1 8336 11.181 11.543 2.094 -1.8607 -0.7541 -1.0707 17254TIP3 H2 8337 11.300 11.461 2.139 -1.1960 1.1284 0.7691 17255TIP3 OH2 8338 1.107 5.210 10.417 0.4651 -0.1028 0.0800 17255TIP3 H1 8339 1.022 5.168 10.414 0.1587 0.5558 -0.7570 17255TIP3 H2 8340 1.099 5.276 10.486 -0.5567 1.6818 -1.6325 17256TIP3 OH2 8341 6.947 3.276 3.590 -0.6580 0.0632 0.3906 17256TIP3 H1 8342 7.007 3.205 3.612 -0.0815 0.4515 0.0824 17256TIP3 H2 8343 6.892 3.241 3.520 0.2828 0.2559 -0.4568 17257TIP3 OH2 8344 6.278 8.470 2.858 0.0896 0.1632 -0.1806 17257TIP3 H1 8345 6.332 8.457 2.780 2.2151 -0.3640 1.2878 17257TIP3 H2 8346 6.318 8.545 2.902 -1.8345 1.2421 -0.1538 17258TIP3 OH2 8347 3.277 1.229 2.000 -0.0684 0.0437 -0.2508 17258TIP3 H1 8348 3.201 1.250 1.946 -0.8345 0.1580 0.8408 17258TIP3 H2 8349 3.247 1.241 2.090 1.4933 0.9411 0.1909 17259TIP3 OH2 8350 11.042 6.027 0.530 0.1081 0.1162 -0.0613 17259TIP3 H1 8351 11.067 5.977 0.608 1.3668 -0.8594 -1.0532 17259TIP3 H2 8352 10.951 6.002 0.514 0.0889 -0.2935 0.6209 17260TIP3 OH2 8353 1.095 5.164 13.479 0.4191 0.0258 0.2344 17260TIP3 H1 8354 1.062 5.164 13.569 0.0086 0.4683 0.0879 17260TIP3 H2 8355 1.016 5.160 13.424 0.6105 0.8365 -0.1161 17261TIP3 OH2 8356 3.996 10.724 0.233 -0.2323 -0.0498 -0.0566 17261TIP3 H1 8357 3.953 10.805 0.207 -4.1523 -1.2521 1.9713 17261TIP3 H2 8358 4.066 10.751 0.292 -1.6413 1.8676 0.8121 17262TIP3 OH2 8359 3.363 11.317 10.014 -0.7511 0.7261 -0.6220 17262TIP3 H1 8360 3.406 11.299 10.098 -0.6163 2.4438 -0.2813 17262TIP3 H2 8361 3.307 11.241 9.998 0.2985 -0.2796 0.3102 17263TIP3 OH2 8362 3.261 3.789 12.345 0.1746 0.4385 0.0399 17263TIP3 H1 8363 3.183 3.814 12.395 -0.2011 1.3381 -0.9439 17263TIP3 H2 8364 3.242 3.816 12.255 1.9379 1.4584 -0.0889 17264TIP3 OH2 8365 10.436 0.127 2.749 0.2345 0.4367 0.3651 17264TIP3 H1 8366 10.499 0.171 2.692 1.1671 0.6501 1.5130 17264TIP3 H2 8367 10.451 0.166 2.835 -2.2146 1.2575 0.4802 17265TIP3 OH2 8368 2.042 1.227 12.386 0.0451 0.1897 -1.1672 17265TIP3 H1 8369 2.103 1.173 12.436 0.6684 -0.0597 -2.1757 17265TIP3 H2 8370 1.979 1.165 12.349 -1.7746 0.5662 1.0688 17266TIP3 OH2 8371 11.214 5.873 10.687 -0.3112 -0.2549 0.4455 17266TIP3 H1 8372 11.228 5.792 10.736 1.0442 -0.6818 -0.5788 17266TIP3 H2 8373 11.134 5.910 10.723 -0.6494 -1.7715 1.3147 17267TIP3 OH2 8374 6.969 10.138 10.956 0.0143 0.2341 -0.0266 17267TIP3 H1 8375 6.892 10.091 10.923 -1.3308 2.3364 -0.0955 17267TIP3 H2 8376 6.951 10.151 11.049 1.9700 -2.2330 0.8082 17268TIP3 OH2 8377 1.579 1.643 13.269 -0.0669 -0.8679 -0.5845 17268TIP3 H1 8378 1.588 1.737 13.254 -0.9907 -0.8416 -1.0777 17268TIP3 H2 8379 1.492 1.633 13.307 0.7983 -1.3427 1.3820 17269TIP3 OH2 8380 7.156 6.959 1.495 -0.6885 0.5436 0.1151 17269TIP3 H1 8381 7.094 6.887 1.509 -1.1187 0.6694 -1.0422 17269TIP3 H2 8382 7.143 7.017 1.570 -0.8762 -0.1964 0.6691 17270TIP3 OH2 8383 2.376 1.229 2.123 0.1154 0.1016 -0.5697 17270TIP3 H1 8384 2.432 1.244 2.046 0.6756 2.1014 0.1462 17270TIP3 H2 8385 2.424 1.166 2.176 1.5384 1.4624 -0.1775 17271TIP3 OH2 8386 5.767 9.719 12.459 0.0618 -0.5081 0.4219 17271TIP3 H1 8387 5.775 9.808 12.492 -1.2988 -0.4594 0.6841 17271TIP3 H2 8388 5.857 9.691 12.443 0.6356 0.2310 2.1484 17272TIP3 OH2 8389 5.271 11.186 0.040 0.2947 0.2163 0.0301 17272TIP3 H1 8390 5.269 11.095 0.067 -2.2113 0.4977 1.0577 17272TIP3 H2 8391 5.341 11.226 0.092 0.6721 -0.8691 0.3661 17273TIP3 OH2 8392 2.121 2.819 11.970 0.5661 -0.1582 0.0021 17273TIP3 H1 8393 2.164 2.795 12.052 0.2845 -0.8299 -0.0458 17273TIP3 H2 8394 2.033 2.846 11.996 0.6991 0.2881 -0.0068 17274TIP3 OH2 8395 0.249 1.199 13.439 0.2745 0.1799 -0.3558 17274TIP3 H1 8396 0.294 1.209 13.523 -0.8845 -0.6068 0.3727 17274TIP3 H2 8397 0.279 1.274 13.387 0.6120 0.9538 0.9233 17275TIP3 OH2 8398 10.623 0.362 11.452 -0.1610 0.0497 -0.2100 17275TIP3 H1 8399 10.688 0.293 11.444 0.1626 0.2303 0.7590 17275TIP3 H2 8400 10.556 0.339 11.388 -0.4221 -1.5787 0.5886 17276TIP3 OH2 8401 1.405 2.563 11.371 -0.5302 0.2395 -0.3235 17276TIP3 H1 8402 1.498 2.540 11.363 -0.3803 1.3092 -2.4289 17276TIP3 H2 8403 1.363 2.518 11.298 -1.7129 -0.3635 0.7093 17277TIP3 OH2 8404 2.624 2.370 12.662 0.1776 0.4606 -0.4727 17277TIP3 H1 8405 2.624 2.302 12.730 -0.0287 -0.2676 -1.1885 17277TIP3 H2 8406 2.613 2.452 12.711 2.2304 0.1740 0.5773 17278TIP3 OH2 8407 6.257 3.023 4.306 0.1883 0.6134 0.1782 17278TIP3 H1 8408 6.256 3.105 4.356 1.3980 0.6922 0.0911 17278TIP3 H2 8409 6.249 2.954 4.373 -0.4110 0.7839 0.2865 17279TIP3 OH2 8410 9.406 6.576 1.106 0.4107 0.0268 0.3137 17279TIP3 H1 8411 9.481 6.551 1.052 -0.9227 -0.6443 -1.3019 17279TIP3 H2 8412 9.441 6.642 1.166 2.3746 -0.5583 -0.1193 17280TIP3 OH2 8413 8.446 0.848 10.218 -0.3329 0.0710 -0.2045 17280TIP3 H1 8414 8.431 0.882 10.130 -1.1095 2.5504 0.8064 17280TIP3 H2 8415 8.487 0.763 10.204 1.0967 1.0926 -2.9416 17281TIP3 OH2 8416 3.923 11.004 3.673 -0.4671 -0.2013 0.4395 17281TIP3 H1 8417 3.982 11.001 3.747 -0.3453 -0.2271 0.3410 17281TIP3 H2 8418 3.887 10.915 3.667 -1.4554 0.1199 1.2601 17282TIP3 OH2 8419 2.344 7.956 0.489 0.0376 0.6036 0.0029 17282TIP3 H1 8420 2.371 7.872 0.452 -0.0193 0.5013 0.1941 17282TIP3 H2 8421 2.288 7.933 0.563 2.4253 0.7183 2.0070 17283TIP3 OH2 8422 0.040 9.296 11.033 -0.0664 0.1731 -0.0236 17283TIP3 H1 8423 0.071 9.267 11.118 2.2722 0.4816 -0.7118 17283TIP3 H2 8424 0.111 9.349 10.998 -2.4562 3.3552 -0.5813 17284TIP3 OH2 8425 10.412 4.092 1.140 0.2556 0.1125 0.3078 17284TIP3 H1 8426 10.379 4.175 1.173 -0.4960 -0.0719 0.0323 17284TIP3 H2 8427 10.486 4.071 1.198 -0.6505 0.1037 1.5001 17285TIP3 OH2 8428 0.512 8.644 13.119 0.0508 -0.3559 -0.2136 17285TIP3 H1 8429 0.501 8.715 13.183 0.5035 -1.0674 0.6718 17285TIP3 H2 8430 0.473 8.568 13.161 -0.4728 -0.6390 -1.1795 17286TIP3 OH2 8431 0.964 5.924 8.916 -0.2488 -0.1380 -0.0474 17286TIP3 H1 8432 0.993 5.982 8.845 -0.0552 0.6349 0.6442 17286TIP3 H2 8433 1.006 5.840 8.896 -0.8290 -0.1644 -1.2653 17287TIP3 OH2 8434 7.283 7.228 2.294 0.4210 -0.2335 0.0394 17287TIP3 H1 8435 7.245 7.154 2.247 -1.2983 0.0310 0.9342 17287TIP3 H2 8436 7.333 7.275 2.227 -1.4872 -0.1707 -1.4534 17288TIP3 OH2 8437 1.600 8.118 0.809 0.0475 0.6742 -0.1737 17288TIP3 H1 8438 1.617 8.182 0.879 0.8142 3.7180 -2.8924 17288TIP3 H2 8439 1.671 8.133 0.746 -1.6943 -0.4779 -2.5352 17289TIP3 OH2 8440 2.336 3.921 0.156 0.3418 -0.4887 0.2396 17289TIP3 H1 8441 2.323 3.951 0.246 0.4015 1.4183 -0.3392 17289TIP3 H2 8442 2.420 3.959 0.131 -0.6842 0.8389 -1.3187 17290TIP3 OH2 8443 10.835 1.836 1.171 -0.0462 0.8788 -0.5429 17290TIP3 H1 8444 10.744 1.863 1.156 -0.1850 1.0905 0.6165 17290TIP3 H2 8445 10.835 1.799 1.259 0.1420 -3.0077 -1.9836 17291TIP3 OH2 8446 0.593 1.524 2.776 -0.2763 0.4391 0.0073 17291TIP3 H1 8447 0.593 1.499 2.683 -3.3086 1.7158 -0.4502 17291TIP3 H2 8448 0.501 1.521 2.801 0.6012 -2.2718 3.7575 17292TIP3 OH2 8449 2.324 5.222 0.156 0.3196 0.0862 1.1050 17292TIP3 H1 8450 2.366 5.264 0.081 0.8664 -0.5157 1.0663 17292TIP3 H2 8451 2.231 5.242 0.145 0.5201 0.9099 0.8561 17293TIP3 OH2 8452 0.666 5.707 11.752 0.2144 -0.0578 -0.0309 17293TIP3 H1 8453 0.754 5.689 11.718 0.0526 0.4027 -0.7121 17293TIP3 H2 8454 0.616 5.627 11.734 0.4590 -0.2743 0.2489 17294TIP3 OH2 8455 6.930 2.699 1.935 -0.3435 -0.1785 0.0554 17294TIP3 H1 8456 6.921 2.648 2.016 -1.5875 -0.0604 0.0155 17294TIP3 H2 8457 6.933 2.633 1.866 -2.5372 -0.2693 -0.0472 17295TIP3 OH2 8458 4.900 7.754 0.083 0.6523 -0.5796 -0.0359 17295TIP3 H1 8459 4.960 7.791 0.018 -0.8649 -0.3515 -1.3765 17295TIP3 H2 8460 4.953 7.693 0.133 1.5523 -1.9788 -2.5401 17296TIP3 OH2 8461 3.497 7.419 12.091 -0.3170 0.4329 -0.0836 17296TIP3 H1 8462 3.471 7.401 12.181 -0.4928 1.9752 0.1871 17296TIP3 H2 8463 3.475 7.338 12.043 -2.3321 0.4083 0.7954 17297TIP3 OH2 8464 0.481 11.122 13.028 -0.2127 0.0169 0.4948 17297TIP3 H1 8465 0.435 11.205 13.038 0.3733 0.3025 0.8907 17297TIP3 H2 8466 0.430 11.059 13.080 0.0738 0.4201 1.2726 17298TIP3 OH2 8467 4.916 3.542 9.052 0.4116 0.6316 0.3400 17298TIP3 H1 8468 4.876 3.578 8.973 1.5372 0.3664 -0.3777 17298TIP3 H2 8469 5.007 3.572 9.049 0.6120 0.1717 1.2672 17299TIP3 OH2 8470 7.378 10.329 8.242 0.5855 -0.1787 0.0527 17299TIP3 H1 8471 7.289 10.352 8.216 0.1547 -3.0068 -1.2538 17299TIP3 H2 8472 7.393 10.381 8.322 -2.5045 -0.1700 0.7618 17300TIP3 OH2 8473 2.646 10.250 13.309 -0.0214 -0.5841 -0.0674 17300TIP3 H1 8474 2.734 10.281 13.333 0.8732 -2.1601 -1.0555 17300TIP3 H2 8475 2.607 10.324 13.262 1.0095 -0.0296 -0.0984 17301TIP3 OH2 8476 2.676 10.813 4.121 0.2919 1.0870 -0.0505 17301TIP3 H1 8477 2.618 10.752 4.167 -1.3199 1.8854 -0.9343 17301TIP3 H2 8478 2.617 10.882 4.089 1.1803 0.3863 -3.6567 17302TIP3 OH2 8479 7.252 5.775 1.690 0.6795 0.0025 -0.2567 17302TIP3 H1 8480 7.264 5.855 1.742 0.3148 -0.2047 0.1466 17302TIP3 H2 8481 7.341 5.753 1.662 0.9874 -0.2866 0.8899 17303TIP3 OH2 8482 0.169 9.213 2.116 -0.0977 -0.6862 -0.3387 17303TIP3 H1 8483 0.184 9.152 2.043 0.8143 -0.8363 -0.0429 17303TIP3 H2 8484 0.202 9.167 2.193 0.5148 0.1252 -0.0933 17304TIP3 OH2 8485 7.128 9.794 11.710 0.1397 -0.1838 -0.3726 17304TIP3 H1 8486 7.105 9.858 11.777 1.4265 0.4181 -0.4760 17304TIP3 H2 8487 7.159 9.718 11.760 -2.0791 -1.0725 -0.2272 17305TIP3 OH2 8488 3.830 0.476 1.162 -0.0062 -0.0966 0.3710 17305TIP3 H1 8489 3.808 0.452 1.072 -0.6434 0.8418 0.2656 17305TIP3 H2 8490 3.916 0.434 1.178 -1.0054 -2.3796 0.2047 17306TIP3 OH2 8491 11.433 5.973 3.044 -0.0722 0.1737 -0.2953 17306TIP3 H1 8492 11.457 6.054 3.089 -3.1788 1.4928 -0.7499 17306TIP3 H2 8493 11.349 5.947 3.084 0.1095 -2.0139 -1.1944 17307TIP3 OH2 8494 6.416 0.148 12.858 -0.5866 -0.6340 -0.1823 17307TIP3 H1 8495 6.431 0.054 12.868 1.7647 -0.5441 -2.0714 17307TIP3 H2 8496 6.393 0.159 12.766 1.5539 0.8213 -0.6190 17308TIP3 OH2 8497 6.037 3.764 12.227 0.5742 -0.3438 0.7667 17308TIP3 H1 8498 6.062 3.708 12.153 1.9081 -1.4702 2.0148 17308TIP3 H2 8499 5.957 3.808 12.197 0.7574 -1.1814 -1.1267 17309TIP3 OH2 8500 3.903 9.509 13.521 0.4530 -0.5179 0.0791 17309TIP3 H1 8501 3.975 9.456 13.556 -0.0906 -1.3627 -0.0598 17309TIP3 H2 8502 3.921 9.515 13.427 0.2326 -0.9032 0.0119 17310TIP3 OH2 8503 7.680 6.675 11.877 0.3171 -0.5516 0.3395 17310TIP3 H1 8504 7.683 6.648 11.785 -1.1395 -2.0602 0.6877 17310TIP3 H2 8505 7.586 6.683 11.896 0.6334 1.0727 1.3431 17311TIP3 OH2 8506 11.628 2.214 0.594 -0.5034 0.0862 0.3391 17311TIP3 H1 8507 11.606 2.135 0.545 0.5580 0.5339 -0.9202 17311TIP3 H2 8508 11.547 2.265 0.596 -0.9050 -0.5418 0.1958 17312TIP3 OH2 8509 7.625 10.778 2.592 0.2347 0.1244 -0.3148 17312TIP3 H1 8510 7.668 10.696 2.614 -2.2045 -1.4423 -1.0591 17312TIP3 H2 8511 7.628 10.830 2.673 -0.3039 -1.6833 0.9090 17313TIP3 OH2 8512 3.834 1.930 1.274 0.6383 -0.0724 -0.1974 17313TIP3 H1 8513 3.796 1.950 1.189 -0.3256 -1.5136 -0.1473 17313TIP3 H2 8514 3.769 1.959 1.337 -0.7835 -3.0412 -0.1226 17314TIP3 OH2 8515 3.408 0.994 9.331 -0.0282 0.3947 -0.1901 17314TIP3 H1 8516 3.426 0.931 9.401 0.5235 1.2824 0.4787 17314TIP3 H2 8517 3.493 1.005 9.287 0.3163 1.9773 0.7979 17315TIP3 OH2 8518 5.366 1.184 1.050 0.0703 0.3003 0.2345 17315TIP3 H1 8519 5.295 1.133 1.088 -2.6865 3.4869 -0.1772 17315TIP3 H2 8520 5.334 1.212 0.965 2.2458 1.1037 -0.4003 17316TIP3 OH2 8521 8.928 10.744 1.529 0.2799 0.3799 -0.0359 17316TIP3 H1 8522 8.853 10.700 1.569 0.2473 -1.1498 -1.6658 17316TIP3 H2 8523 8.891 10.822 1.489 -0.2687 0.1584 0.0281 17317TIP3 OH2 8524 3.080 11.455 3.483 0.6458 0.5672 0.2436 17317TIP3 H1 8525 2.988 11.459 3.458 1.3017 -0.0949 -2.6245 17317TIP3 H2 8526 3.080 11.413 3.569 -1.8030 2.3315 1.2326 17318TIP3 OH2 8527 7.517 6.311 3.268 -0.4128 0.1856 0.9087 17318TIP3 H1 8528 7.528 6.238 3.329 -0.5915 -2.0803 -1.5782 17318TIP3 H2 8529 7.604 6.350 3.263 0.0064 -0.6400 1.4030 17319TIP3 OH2 8530 1.809 2.091 1.836 0.1541 -0.2315 0.3501 17319TIP3 H1 8531 1.882 2.097 1.775 -0.3680 0.0404 -0.2695 17319TIP3 H2 8532 1.848 2.103 1.922 0.7842 0.3465 -0.0034 17320TIP3 OH2 8533 10.877 2.589 9.433 0.5933 0.2774 0.2183 17320TIP3 H1 8534 10.785 2.601 9.409 0.6043 0.8207 0.4302 17320TIP3 H2 8535 10.908 2.677 9.451 1.2571 0.1321 -0.2012 17321TIP3 OH2 8536 4.782 2.933 12.244 0.3552 0.1437 0.3233 17321TIP3 H1 8537 4.704 2.901 12.289 1.4593 -0.8476 1.6037 17321TIP3 H2 8538 4.824 2.855 12.208 0.8832 0.6316 -0.1538 17322TIP3 OH2 8539 7.966 0.317 0.767 0.4999 0.8097 0.0547 17322TIP3 H1 8540 8.012 0.343 0.688 -0.8131 -1.0253 -1.4085 17322TIP3 H2 8541 7.987 0.224 0.779 2.5488 1.5033 3.2904 17323TIP3 OH2 8542 11.314 10.022 2.074 0.0259 -0.2646 -0.2962 17323TIP3 H1 8543 11.231 10.029 2.026 -0.2504 -1.7568 -0.0933 17323TIP3 H2 8544 11.381 10.041 2.009 -0.4518 0.5234 -0.5754 17324TIP3 OH2 8545 10.876 5.803 11.269 0.0128 0.3400 0.1061 17324TIP3 H1 8546 10.913 5.760 11.346 1.4321 0.1687 -0.6272 17324TIP3 H2 8547 10.952 5.828 11.217 -0.8986 -0.2767 -1.6322 17325TIP3 OH2 8548 0.985 1.273 3.631 0.8435 -0.2716 0.1113 17325TIP3 H1 8549 1.027 1.214 3.694 -2.0752 -0.0891 2.4830 17325TIP3 H2 8550 1.004 1.361 3.664 -2.5977 -0.1802 2.4232 17326TIP3 OH2 8551 1.806 11.199 2.246 -0.7404 0.5567 0.0117 17326TIP3 H1 8552 1.715 11.172 2.240 -0.8071 0.4274 1.3626 17326TIP3 H2 8553 1.805 11.277 2.301 -0.3221 2.2507 -2.2384 17327TIP3 OH2 8554 7.528 8.017 11.622 0.3274 0.3003 0.3203 17327TIP3 H1 8555 7.549 7.972 11.540 0.2409 0.6205 0.1195 17327TIP3 H2 8556 7.505 8.106 11.595 2.9560 1.2407 0.9271 17328TIP3 OH2 8557 0.418 8.795 10.870 0.0885 -0.2731 -0.2101 17328TIP3 H1 8558 0.335 8.833 10.898 -0.3090 -0.1564 -1.4660 17328TIP3 H2 8559 0.410 8.702 10.890 0.2954 -0.0242 1.1066 17329TIP3 OH2 8560 7.779 7.304 13.484 -0.2697 -0.0125 -0.3417 17329TIP3 H1 8561 7.702 7.316 13.539 -1.2587 0.3067 -1.7456 17329TIP3 H2 8562 7.780 7.381 13.427 0.1168 -0.8423 -1.4830 17330TIP3 OH2 8563 10.291 4.394 4.228 0.1666 -0.1859 0.2403 17330TIP3 H1 8564 10.282 4.359 4.139 -0.0858 0.1189 0.1462 17330TIP3 H2 8565 10.288 4.489 4.217 0.2392 -0.1463 0.5631 17331TIP3 OH2 8566 10.573 10.776 10.519 -0.2449 0.5390 -0.4510 17331TIP3 H1 8567 10.636 10.723 10.470 0.7172 2.1850 -1.0836 17331TIP3 H2 8568 10.621 10.856 10.539 -1.6562 1.1836 0.4545 17332TIP3 OH2 8569 4.369 9.576 13.087 -0.7378 0.1650 0.2605 17332TIP3 H1 8570 4.364 9.532 13.002 0.9043 -0.8638 0.6586 17332TIP3 H2 8571 4.346 9.508 13.150 0.4321 0.2326 0.7821 17333TIP3 OH2 8572 3.835 1.998 3.456 0.5634 -0.4085 -0.6601 17333TIP3 H1 8573 3.783 2.061 3.406 -0.1314 0.2411 0.7932 17333TIP3 H2 8574 3.788 1.916 3.448 0.9562 -0.5422 -1.7878 17334TIP3 OH2 8575 1.584 1.214 11.554 -0.0683 0.3950 -0.6332 17334TIP3 H1 8576 1.533 1.199 11.633 0.3741 1.2714 -0.1676 17334TIP3 H2 8577 1.582 1.130 11.508 -0.5061 -0.0625 0.1967 17335TIP3 OH2 8578 2.796 1.106 2.013 -0.0349 0.5822 0.0159 17335TIP3 H1 8579 2.859 1.168 2.049 -0.1278 1.0140 -0.5568 17335TIP3 H2 8580 2.835 1.020 2.030 0.7435 0.8457 -0.3982 17336TIP3 OH2 8581 2.210 1.309 11.862 0.1412 0.0461 0.5439 17336TIP3 H1 8582 2.120 1.342 11.867 -0.7069 -2.0262 0.0211 17336TIP3 H2 8583 2.218 1.251 11.938 0.8944 -0.1271 0.3381 17337TIP3 OH2 8584 0.136 10.756 9.070 -0.3112 0.2006 -0.2511 17337TIP3 H1 8585 0.090 10.837 9.093 -0.9640 0.1652 -1.3536 17337TIP3 H2 8586 0.228 10.775 9.088 -0.6699 0.4167 1.6056 17338TIP3 OH2 8587 3.068 9.468 13.023 -0.4663 -0.1771 0.3345 17338TIP3 H1 8588 3.129 9.515 12.967 -0.2822 -0.3842 0.3624 17338TIP3 H2 8589 2.983 9.478 12.980 -0.6786 1.3349 1.0220 17339TIP3 OH2 8590 7.357 1.383 0.379 -0.1336 -0.3762 -0.4566 17339TIP3 H1 8591 7.294 1.311 0.370 -1.5042 0.7435 -0.1597 17339TIP3 H2 8592 7.396 1.370 0.465 1.3092 -2.0102 -1.2815 17340TIP3 OH2 8593 5.086 11.206 13.428 0.3515 0.4623 -0.3380 17340TIP3 H1 8594 5.125 11.131 13.382 1.1596 0.8538 -0.3086 17340TIP3 H2 8595 5.135 11.211 13.511 -0.8883 -0.0547 0.4507 17341TIP3 OH2 8596 11.385 0.188 11.622 -0.2481 -0.1385 -0.0209 17341TIP3 H1 8597 11.378 0.136 11.702 -0.6868 0.2610 0.2015 17341TIP3 H2 8598 11.457 0.248 11.638 0.3717 -0.7785 -0.3432 17342TIP3 OH2 8599 9.641 0.429 4.279 -0.1052 -0.1221 -0.4447 17342TIP3 H1 8600 9.656 0.430 4.374 -2.7080 -0.2105 0.0614 17342TIP3 H2 8601 9.545 0.428 4.271 0.0294 1.2428 -3.1076 17343TIP3 OH2 8602 5.142 9.820 1.913 -0.0145 -0.6635 0.6688 17343TIP3 H1 8603 5.081 9.810 1.987 -0.8288 -1.1386 -0.0477 17343TIP3 H2 8604 5.146 9.733 1.874 0.4932 -0.4383 0.2140 17344TIP3 OH2 8605 9.240 7.631 10.907 0.3495 -0.1177 -0.1070 17344TIP3 H1 8606 9.205 7.718 10.926 0.8793 -0.1789 1.2835 17344TIP3 H2 8607 9.321 7.626 10.957 1.0441 -0.9217 -1.2586 17345TIP3 OH2 8608 2.445 2.474 9.233 -0.6773 0.1388 -0.0408 17345TIP3 H1 8609 2.438 2.484 9.138 -0.6359 0.4916 -0.0060 17345TIP3 H2 8610 2.497 2.549 9.262 -1.8840 0.8184 0.4299 17346TIP3 OH2 8611 4.540 10.869 3.249 -0.8175 -0.3954 0.8111 17346TIP3 H1 8612 4.479 10.849 3.178 -1.0502 1.4506 0.4358 17346TIP3 H2 8613 4.598 10.793 3.253 -1.9815 -1.3697 -0.0704 17347TIP3 OH2 8614 3.755 6.347 4.229 -0.2088 0.0540 -0.3809 17347TIP3 H1 8615 3.757 6.251 4.226 1.3280 -0.0756 1.7450 17347TIP3 H2 8616 3.767 6.374 4.139 -0.5882 -1.7632 -1.0200 17348TIP3 OH2 8617 4.251 11.016 0.347 -0.2150 0.1190 0.3695 17348TIP3 H1 8618 4.181 11.040 0.286 -0.1291 -1.0460 -0.2055 17348TIP3 H2 8619 4.302 10.950 0.300 1.5273 1.2349 0.6101 17349TIP3 OH2 8620 4.707 7.188 3.334 0.1440 0.9400 0.2376 17349TIP3 H1 8621 4.724 7.282 3.345 1.0969 0.7775 0.1784 17349TIP3 H2 8622 4.785 7.154 3.292 0.2710 -0.0770 1.2562 17350TIP3 OH2 8623 2.205 11.144 9.119 0.4045 0.4664 0.5317 17350TIP3 H1 8624 2.132 11.193 9.158 0.4407 0.2525 0.8751 17350TIP3 H2 8625 2.283 11.182 9.159 0.3805 -0.6485 1.7162 17351TIP3 OH2 8626 2.550 2.779 4.762 0.3105 0.1832 -0.4689 17351TIP3 H1 8627 2.471 2.737 4.796 2.1792 -2.9310 0.3776 17351TIP3 H2 8628 2.605 2.793 4.839 1.7795 -0.5020 -1.3553 17352TIP3 OH2 8629 5.171 6.857 0.614 -0.0301 0.4809 0.1719 17352TIP3 H1 8630 5.169 6.862 0.709 -0.5739 -0.4132 0.2162 17352TIP3 H2 8631 5.109 6.924 0.585 1.9640 2.4959 0.3472 17353TIP3 OH2 8632 8.120 2.155 1.097 0.3626 -0.4558 0.0199 17353TIP3 H1 8633 8.115 2.203 1.015 -1.2486 -0.0690 0.3001 17353TIP3 H2 8634 8.104 2.064 1.073 0.0017 -0.3571 -0.1213 17354TIP3 OH2 8635 6.485 2.702 12.091 0.4090 -0.5132 -0.4026 17354TIP3 H1 8636 6.502 2.747 12.174 0.3322 -0.1646 -0.5707 17354TIP3 H2 8637 6.567 2.656 12.072 0.7055 0.0448 -0.5232 17355TIP3 OH2 8638 9.149 5.624 10.384 0.4789 -0.2496 -0.0215 17355TIP3 H1 8639 9.122 5.625 10.292 -1.1075 -1.5214 0.3835 17355TIP3 H2 8640 9.190 5.710 10.398 -0.4459 0.4864 -1.5624 17356TIP3 OH2 8641 5.198 8.155 3.877 0.1363 -0.5362 0.1690 17356TIP3 H1 8642 5.175 8.212 3.950 0.0258 1.0328 -1.0604 17356TIP3 H2 8643 5.294 8.161 3.871 0.2288 -1.2884 0.6434 17357TIP3 OH2 8644 8.182 8.706 0.051 -0.1552 0.1326 -0.2796 17357TIP3 H1 8645 8.093 8.676 0.033 0.4981 -2.4394 0.2754 17357TIP3 H2 8646 8.173 8.761 0.129 -1.3017 0.1832 -0.4290 17358TIP3 OH2 8647 4.789 6.606 4.330 0.3770 -0.3884 -0.0375 17358TIP3 H1 8648 4.722 6.655 4.282 1.3791 -0.2880 -1.3763 17358TIP3 H2 8649 4.797 6.653 4.413 -0.3646 0.2950 -0.3325 17359TIP3 OH2 8650 3.904 0.618 12.159 0.3722 -0.1417 1.7187 17359TIP3 H1 8651 3.977 0.674 12.185 1.6654 -0.2397 -1.3141 17359TIP3 H2 8652 3.827 0.660 12.197 1.8085 0.6590 3.9795 17360TIP3 OH2 8653 1.278 0.032 8.385 -0.8500 0.3389 0.3500 17360TIP3 H1 8654 1.314 -0.041 8.335 -0.5055 0.3420 0.5880 17360TIP3 H2 8655 1.355 0.076 8.421 -1.1087 -0.0149 1.3724 17361TIP3 OH2 8656 11.632 9.800 10.435 0.2805 0.7654 0.0418 17361TIP3 H1 8657 11.536 9.802 10.438 0.2961 1.2083 0.4663 17361TIP3 H2 8658 11.657 9.762 10.519 0.4398 -1.2330 -0.8681 17362TIP3 OH2 8659 3.719 0.886 0.537 -0.3840 -0.6720 -0.0744 17362TIP3 H1 8660 3.796 0.887 0.594 -2.3503 -0.1628 2.7797 17362TIP3 H2 8661 3.661 0.820 0.576 -2.9510 1.6049 0.2152 17363TIP3 OH2 8662 4.646 3.340 4.042 0.2141 -0.5839 -0.4923 17363TIP3 H1 8663 4.575 3.286 4.007 0.7054 -1.1509 -0.6478 17363TIP3 H2 8664 4.691 3.374 3.965 0.1914 -0.3373 -0.3973 17364TIP3 OH2 8665 2.590 9.808 0.642 -0.0699 0.5231 0.3225 17364TIP3 H1 8666 2.576 9.825 0.735 0.6340 0.2666 0.4868 17364TIP3 H2 8667 2.670 9.755 0.640 0.1761 0.9095 -0.4580 17365TIP3 OH2 8668 1.416 2.947 8.990 0.5029 0.0938 -0.2790 17365TIP3 H1 8669 1.472 2.889 8.938 0.7737 -0.3832 0.5303 17365TIP3 H2 8670 1.352 2.982 8.927 0.5012 -0.8770 -0.8293 17366TIP3 OH2 8671 4.522 8.580 11.711 -0.5596 0.0370 0.6846 17366TIP3 H1 8672 4.471 8.661 11.718 -3.2584 -1.4912 0.0557 17366TIP3 H2 8673 4.511 8.552 11.620 2.1641 0.0238 0.2936 17367TIP3 OH2 8674 8.915 1.155 0.103 0.3375 -0.1228 0.0086 17367TIP3 H1 8675 8.935 1.154 0.197 -0.4334 0.8468 0.1953 17367TIP3 H2 8676 8.835 1.104 0.095 -0.1635 0.6411 0.0315 17368TIP3 OH2 8677 7.448 8.315 10.442 0.1248 -0.1805 -0.3203 17368TIP3 H1 8678 7.510 8.270 10.385 0.4472 1.4888 -1.3847 17368TIP3 H2 8679 7.370 8.260 10.442 -0.0674 -0.0540 -2.8234 17369TIP3 OH2 8680 3.975 2.393 3.580 0.0325 -0.0809 0.2782 17369TIP3 H1 8681 3.977 2.324 3.647 -0.2673 -0.8990 -0.5475 17369TIP3 H2 8682 3.999 2.472 3.628 -0.8884 -0.5155 1.5278 17370TIP3 OH2 8683 1.737 2.108 9.239 -0.1342 0.0858 0.1732 17370TIP3 H1 8684 1.667 2.164 9.274 0.3361 -0.3833 1.9482 17370TIP3 H2 8685 1.690 2.034 9.200 -0.6686 0.3009 0.3943 17371TIP3 OH2 8686 7.116 0.682 2.343 0.2815 -0.0080 0.5235 17371TIP3 H1 8687 7.208 0.657 2.357 -0.2867 -2.0210 1.0105 17371TIP3 H2 8688 7.067 0.601 2.358 -1.4701 0.6616 -1.1868 17372TIP3 OH2 8689 1.469 8.774 12.877 0.4380 -0.0304 1.0256 17372TIP3 H1 8690 1.384 8.736 12.898 0.7996 -1.2511 0.4108 17372TIP3 H2 8691 1.453 8.868 12.871 -0.7586 -0.1947 1.4042 17373TIP3 OH2 8692 4.963 11.127 9.974 0.0696 0.7141 -0.1839 17373TIP3 H1 8693 5.021 11.077 9.916 -0.7203 0.4809 -0.7803 17373TIP3 H2 8694 5.019 11.150 10.048 0.7197 -0.1723 -0.3814 17374TIP3 OH2 8695 6.777 3.393 10.380 -0.0032 0.5440 0.0212 17374TIP3 H1 8696 6.868 3.386 10.410 0.2920 1.9620 -0.4613 17374TIP3 H2 8697 6.734 3.314 10.414 1.5715 -0.5215 -0.3865 17375TIP3 OH2 8698 0.725 1.237 10.752 0.0601 0.3517 -0.3030 17375TIP3 H1 8699 0.668 1.199 10.686 -0.1880 1.3913 -0.7101 17375TIP3 H2 8700 0.688 1.209 10.836 -1.2539 1.2818 -0.5539 17376TIP3 OH2 8701 6.913 0.481 12.351 0.3767 -0.2961 0.0356 17376TIP3 H1 8702 6.824 0.446 12.358 -0.5314 2.0391 1.1450 17376TIP3 H2 8703 6.924 0.499 12.258 -0.5301 -0.1299 -0.0566 17377TIP3 OH2 8704 -0.016 2.796 10.948 0.4469 -0.2788 -0.3266 17377TIP3 H1 8705 -0.025 2.890 10.935 -1.4385 0.0479 2.4617 17377TIP3 H2 8706 0.078 2.782 10.959 0.7197 1.3337 -0.3123 17378TIP3 OH2 8707 1.288 5.079 3.623 0.6110 0.0364 -0.0132 17378TIP3 H1 8708 1.292 4.992 3.662 -0.5080 0.1708 0.4420 17378TIP3 H2 8709 1.218 5.073 3.558 0.1670 0.7295 0.3899 17379TIP3 OH2 8710 3.727 3.409 4.932 0.0672 0.2925 -0.4519 17379TIP3 H1 8711 3.744 3.444 5.019 1.7860 -1.8192 0.1412 17379TIP3 H2 8712 3.648 3.356 4.942 0.3548 -0.0776 -0.1269 17380TIP3 OH2 8713 11.411 6.671 1.238 -0.5376 -0.1444 -0.5734 17380TIP3 H1 8714 11.379 6.653 1.150 -1.4931 -1.3858 0.0102 17380TIP3 H2 8715 11.403 6.588 1.285 -1.3282 0.8133 1.0772 17381TIP3 OH2 8716 2.918 2.147 12.006 0.8971 0.5412 -0.1058 17381TIP3 H1 8717 2.965 2.178 12.083 -0.8584 -0.1882 1.3339 17381TIP3 H2 8718 2.854 2.216 11.987 1.0022 0.5013 -0.6158 17382TIP3 OH2 8719 5.682 9.541 0.291 -0.0237 -0.6202 0.7599 17382TIP3 H1 8720 5.672 9.594 0.212 2.5560 -1.2896 -0.0845 17382TIP3 H2 8721 5.654 9.599 0.362 0.7078 1.1453 -0.3349 17383TIP3 OH2 8722 3.103 2.944 11.421 -0.2563 0.0988 -0.3599 17383TIP3 H1 8723 3.180 2.923 11.367 0.2685 -0.0724 0.4429 17383TIP3 H2 8724 3.029 2.935 11.361 0.3814 0.6680 -1.2479 17384TIP3 OH2 8725 7.719 3.399 13.145 -0.4959 -0.4137 -0.1125 17384TIP3 H1 8726 7.721 3.438 13.058 1.0214 0.5811 0.3307 17384TIP3 H2 8727 7.799 3.347 13.150 -0.1330 0.2139 0.9646 17385TIP3 OH2 8728 5.750 0.683 11.649 -0.6638 0.1902 0.8145 17385TIP3 H1 8729 5.706 0.674 11.734 -3.6081 1.1752 -0.4880 17385TIP3 H2 8730 5.814 0.753 11.663 -2.6695 1.9584 1.7052 17386TIP3 OH2 8731 11.320 2.259 12.885 0.0471 -0.4846 0.3306 17386TIP3 H1 8732 11.343 2.197 12.816 0.9817 -1.1965 1.2413 17386TIP3 H2 8733 11.230 2.237 12.909 -1.4510 1.6639 -2.5903 17387TIP3 OH2 8734 4.267 2.719 1.765 0.1985 -0.9379 -0.1915 17387TIP3 H1 8735 4.361 2.704 1.777 -0.0671 -1.0620 2.2515 17387TIP3 H2 8736 4.244 2.666 1.688 2.1045 -0.8787 -0.8565 17388TIP3 OH2 8737 2.556 4.026 0.463 -0.7461 -0.5560 -0.0804 17388TIP3 H1 8738 2.461 4.038 0.458 -0.5953 0.8021 -0.1615 17388TIP3 H2 8739 2.573 3.944 0.417 -1.8414 -0.6275 -0.3758 17389TIP3 OH2 8740 4.597 10.022 3.653 0.1712 0.1749 -0.0838 17389TIP3 H1 8741 4.642 10.051 3.732 0.5090 -0.1797 -0.1467 17389TIP3 H2 8742 4.666 9.989 3.596 -0.1970 -0.7274 -0.0297 17390TIP3 OH2 8743 7.736 4.072 9.707 -1.0866 -0.0533 -0.2972 17390TIP3 H1 8744 7.822 4.058 9.747 -1.2480 -1.3414 -0.3600 17390TIP3 H2 8745 7.754 4.120 9.626 -0.6976 2.0587 0.9461 17391TIP3 OH2 8746 8.541 3.590 2.628 -0.3798 -0.2722 -0.0669 17391TIP3 H1 8747 8.583 3.659 2.680 -0.2057 -0.6851 0.3445 17391TIP3 H2 8748 8.490 3.637 2.562 -0.3172 0.2494 0.2558 17392TIP3 OH2 8749 4.322 6.799 11.924 0.0123 -0.2465 -0.2130 17392TIP3 H1 8750 4.271 6.841 11.855 -0.2976 -2.0966 -1.1947 17392TIP3 H2 8751 4.256 6.757 11.980 0.3345 -0.0125 0.3540 17393TIP3 OH2 8752 5.104 1.314 4.466 0.0192 -0.0564 -0.3736 17393TIP3 H1 8753 5.039 1.331 4.534 -1.4272 -2.4575 -1.0251 17393TIP3 H2 8754 5.157 1.243 4.501 -0.3643 -0.9085 -1.4626 17394TIP3 OH2 8755 1.285 3.048 11.626 -0.0160 -0.4148 0.1300 17394TIP3 H1 8756 1.285 3.015 11.716 1.8465 1.6212 0.9817 17394TIP3 H2 8757 1.307 2.971 11.572 0.8716 -1.2740 1.6398 17395TIP3 OH2 8758 11.432 11.326 3.447 0.2816 -0.0911 -0.4942 17395TIP3 H1 8759 11.511 11.272 3.440 1.7166 1.4746 2.1939 17395TIP3 H2 8760 11.361 11.268 3.420 1.8477 -2.9838 1.1436 17396TIP3 OH2 8761 4.496 8.679 3.908 -0.2244 0.2014 0.0248 17396TIP3 H1 8762 4.571 8.622 3.893 -0.8403 -0.6891 0.2845 17396TIP3 H2 8763 4.426 8.620 3.935 -1.2234 0.9427 -0.9128 17397TIP3 OH2 8764 3.256 9.836 4.409 -0.0625 0.2210 -0.0427 17397TIP3 H1 8765 3.309 9.892 4.351 0.3575 1.1786 1.2230 17397TIP3 H2 8766 3.312 9.759 4.424 0.9137 1.1065 1.0731 17398TIP3 OH2 8767 1.384 6.303 1.014 0.1234 -0.2615 -0.0034 17398TIP3 H1 8768 1.420 6.352 0.940 0.5475 1.7462 1.4298 17398TIP3 H2 8769 1.450 6.236 1.033 0.5242 -0.0873 -0.7369 17399TIP3 OH2 8770 3.855 11.238 2.011 -0.1613 -0.1941 0.0701 17399TIP3 H1 8771 3.821 11.326 2.028 -0.6978 -0.3982 0.0471 17399TIP3 H2 8772 3.937 11.235 2.060 1.1524 1.1937 -1.8781 17400TIP3 OH2 8773 2.869 4.964 10.351 -0.1414 0.0179 0.1620 17400TIP3 H1 8774 2.876 5.004 10.438 -0.0151 -0.6312 0.4554 17400TIP3 H2 8775 2.874 5.038 10.290 -0.1276 0.4670 0.7035 17401TIP3 OH2 8776 1.070 9.016 0.220 0.3551 -0.0385 0.0324 17401TIP3 H1 8777 1.115 8.947 0.172 0.3272 0.6432 -0.9912 17401TIP3 H2 8778 1.059 8.980 0.308 1.6074 -0.7772 -0.0891 17402TIP3 OH2 8779 9.109 5.534 1.390 -0.2895 -0.1822 0.2158 17402TIP3 H1 8780 9.136 5.442 1.381 0.9388 0.1645 0.1880 17402TIP3 H2 8781 9.144 5.561 1.475 -1.3910 0.0217 0.6122 17403TIP3 OH2 8782 7.439 7.844 9.172 -0.0115 -0.3266 -0.6741 17403TIP3 H1 8783 7.468 7.913 9.232 -0.7141 -0.1159 -0.5603 17403TIP3 H2 8784 7.359 7.809 9.213 -0.9968 0.4152 -1.8878 17404TIP3 OH2 8785 2.521 8.726 12.589 -0.2470 0.1455 0.0249 17404TIP3 H1 8786 2.506 8.760 12.500 -1.5246 -1.3214 -0.3602 17404TIP3 H2 8787 2.515 8.803 12.645 0.5915 1.1027 -1.1571 17405TIP3 OH2 8788 5.869 3.013 13.172 -0.6136 -0.6101 -0.8352 17405TIP3 H1 8789 5.866 3.038 13.265 -0.8996 -1.7805 -0.5010 17405TIP3 H2 8790 5.954 2.969 13.163 0.4200 1.4307 -1.6954 17406TIP3 OH2 8791 4.890 0.358 11.638 0.0650 0.3825 -0.2810 17406TIP3 H1 8792 4.910 0.267 11.658 0.0409 -0.0678 -2.0903 17406TIP3 H2 8793 4.795 0.359 11.623 -0.3172 1.1876 1.8917 17407TIP3 OH2 8794 0.123 2.704 2.835 -0.6454 -0.4633 -0.1452 17407TIP3 H1 8795 0.149 2.767 2.768 0.5496 -3.2519 -2.4592 17407TIP3 H2 8796 0.194 2.708 2.900 0.5493 -0.9673 -1.3896 17408TIP3 OH2 8797 3.220 4.558 1.855 0.0005 0.2823 0.0584 17408TIP3 H1 8798 3.236 4.464 1.865 -1.0394 0.1523 0.5537 17408TIP3 H2 8799 3.304 4.593 1.826 1.1531 -0.4126 2.3196 17409TIP3 OH2 8800 9.800 8.477 9.354 0.0248 0.5341 -0.0208 17409TIP3 H1 8801 9.737 8.542 9.384 -0.0488 0.1863 0.5978 17409TIP3 H2 8802 9.785 8.471 9.260 0.2764 1.6727 -0.1531 17410TIP3 OH2 8803 11.445 10.703 9.120 -0.3532 -0.0161 0.0863 17410TIP3 H1 8804 11.497 10.723 9.197 0.4840 0.9350 -0.6898 17410TIP3 H2 8805 11.426 10.610 9.126 0.7298 -0.2017 0.8209 17411TIP3 OH2 8806 2.902 0.645 9.223 -0.2820 -0.1453 -0.7236 17411TIP3 H1 8807 2.983 0.628 9.175 0.5925 -0.5306 0.8479 17411TIP3 H2 8808 2.836 0.594 9.176 0.4145 -0.0364 -1.8714 17412TIP3 OH2 8809 8.213 9.089 3.298 0.3260 -0.3381 0.3444 17412TIP3 H1 8810 8.238 9.163 3.242 2.6696 -0.9769 0.4451 17412TIP3 H2 8811 8.123 9.108 3.323 -0.1095 1.0249 -1.9423 17413TIP3 OH2 8812 5.550 2.574 12.960 -0.3674 0.2405 -0.5653 17413TIP3 H1 8813 5.580 2.649 13.012 0.9894 0.8123 -2.1034 17413TIP3 H2 8814 5.491 2.611 12.895 0.5893 0.0466 -1.5619 17414TIP3 OH2 8815 9.576 1.984 9.439 0.0767 0.2380 0.1873 17414TIP3 H1 8816 9.614 2.030 9.515 1.1020 -0.7416 0.2920 17414TIP3 H2 8817 9.542 1.902 9.475 -0.1372 0.1152 -0.2849 17415TIP3 OH2 8818 3.674 1.531 3.691 0.1080 -0.3428 0.1176 17415TIP3 H1 8819 3.726 1.510 3.769 -1.1027 -3.3071 0.2485 17415TIP3 H2 8820 3.590 1.489 3.706 -0.6297 0.1429 -2.2254 17416TIP3 OH2 8821 8.890 8.483 1.373 0.4469 -0.6896 0.0821 17416TIP3 H1 8822 8.906 8.495 1.466 -2.2340 0.5499 0.4969 17416TIP3 H2 8823 8.861 8.392 1.364 1.7766 -1.1434 0.2424 17417TIP3 OH2 8824 4.300 7.922 1.595 0.3083 -0.6126 0.0890 17417TIP3 H1 8825 4.248 8.001 1.611 1.1492 -0.2510 1.1640 17417TIP3 H2 8826 4.236 7.851 1.594 -0.3907 0.0045 -0.3006 17418TIP3 OH2 8827 0.765 5.167 12.045 -0.1858 -0.3478 0.0088 17418TIP3 H1 8828 0.699 5.103 12.074 -0.1997 -0.1926 0.3254 17418TIP3 H2 8829 0.840 5.151 12.102 0.9305 -2.0747 -1.8323 17419TIP3 OH2 8830 11.314 6.346 8.708 -0.2210 -0.6931 0.5263 17419TIP3 H1 8831 11.381 6.365 8.642 -0.0127 -0.8207 0.7014 17419TIP3 H2 8832 11.293 6.254 8.695 -0.5298 -0.5978 0.3218 17420TIP3 OH2 8833 9.139 9.707 3.196 0.1304 0.2216 -0.3409 17420TIP3 H1 8834 9.091 9.647 3.140 -0.9948 2.2242 -1.6577 17420TIP3 H2 8835 9.134 9.668 3.283 -1.4001 -1.0824 -0.9613 17421TIP3 OH2 8836 0.310 8.339 3.239 0.2417 0.0698 -0.4105 17421TIP3 H1 8837 0.236 8.284 3.266 -0.7706 2.4017 1.9590 17421TIP3 H2 8838 0.370 8.278 3.197 -1.3177 -2.6252 0.9703 17422TIP3 OH2 8839 6.060 9.369 2.027 -0.3378 0.1606 0.4797 17422TIP3 H1 8840 6.038 9.393 2.117 0.3870 1.0609 0.4302 17422TIP3 H2 8841 6.059 9.273 2.026 -1.4450 0.1580 1.1622 17423TIP3 OH2 8842 7.186 4.788 4.703 -0.3235 -0.2060 0.4685 17423TIP3 H1 8843 7.139 4.730 4.644 1.0377 -2.5713 1.5364 17423TIP3 H2 8844 7.278 4.767 4.689 0.1472 0.8523 1.7496 17424TIP3 OH2 8845 3.219 9.091 5.005 -0.1863 -0.8084 -0.5627 17424TIP3 H1 8846 3.236 9.009 4.959 -0.0087 -1.8215 1.2188 17424TIP3 H2 8847 3.131 9.116 4.978 -0.5301 -1.9830 -0.5919 17425TIP3 OH2 8848 8.581 10.542 1.266 0.0190 0.4956 0.0278 17425TIP3 H1 8849 8.626 10.626 1.266 2.6686 -0.8041 -0.3674 17425TIP3 H2 8850 8.524 10.545 1.190 -0.9782 2.4000 0.7973 17426TIP3 OH2 8851 2.692 11.585 11.140 -0.1387 -0.0237 0.0603 17426TIP3 H1 8852 2.728 11.511 11.090 -1.0551 -0.6122 0.2513 17426TIP3 H2 8853 2.730 11.662 11.098 -0.5882 -0.5116 -1.3273 17427TIP3 OH2 8854 5.578 6.877 2.580 0.2438 -0.5498 -0.4454 17427TIP3 H1 8855 5.502 6.827 2.551 0.1317 0.8627 -2.8342 17427TIP3 H2 8856 5.574 6.874 2.676 -3.1739 -0.0155 -0.4673 17428TIP3 OH2 8857 5.916 0.417 0.662 -0.1773 0.3299 -0.1511 17428TIP3 H1 8858 5.988 0.381 0.609 -0.1601 -0.0485 0.1228 17428TIP3 H2 8859 5.845 0.429 0.599 -0.9794 -2.4067 0.1067 17429TIP3 OH2 8860 4.396 9.546 3.838 -0.1504 -0.0880 -0.3548 17429TIP3 H1 8861 4.373 9.582 3.752 0.6629 1.5349 0.0627 17429TIP3 H2 8862 4.459 9.608 3.874 -2.7648 1.0870 2.7607 17430TIP3 OH2 8863 4.164 0.704 2.592 0.3857 -0.3088 0.2688 17430TIP3 H1 8864 4.207 0.642 2.533 0.5404 0.1739 -0.1335 17430TIP3 H2 8865 4.149 0.654 2.672 -2.8878 -2.0810 -1.2167 17431TIP3 OH2 8866 4.180 5.666 2.388 -0.1670 0.2808 -0.0494 17431TIP3 H1 8867 4.143 5.737 2.440 0.1702 -0.3831 1.1240 17431TIP3 H2 8868 4.199 5.706 2.303 1.3530 1.9854 1.0231 17432TIP3 OH2 8869 2.427 7.704 0.365 -0.1526 0.6157 -0.1955 17432TIP3 H1 8870 2.373 7.659 0.300 0.3070 2.0962 -1.6506 17432TIP3 H2 8871 2.500 7.643 0.381 -1.0004 -0.3694 0.0316 17433TIP3 OH2 8872 10.716 3.809 2.403 -0.4593 0.2219 0.1099 17433TIP3 H1 8873 10.763 3.775 2.327 1.0197 1.6265 0.3327 17433TIP3 H2 8874 10.631 3.767 2.399 -0.6209 0.6030 -2.6180 17434TIP3 OH2 8875 2.382 7.018 1.519 -0.4682 -0.4385 0.2683 17434TIP3 H1 8876 2.363 7.058 1.434 -0.1648 1.6493 1.1244 17434TIP3 H2 8877 2.398 7.092 1.578 -0.1789 -1.8333 2.0461 17435TIP3 OH2 8878 1.624 10.195 1.867 -0.0962 0.1446 0.3053 17435TIP3 H1 8879 1.719 10.182 1.859 -0.1932 0.0164 -0.7824 17435TIP3 H2 8880 1.606 10.184 1.961 1.0764 0.9694 0.6532 17436TIP3 OH2 8881 8.757 11.533 3.198 0.2782 0.2173 0.9344 17436TIP3 H1 8882 8.779 11.604 3.258 -1.6802 1.9670 -0.2759 17436TIP3 H2 8883 8.758 11.455 3.253 -0.4752 1.5885 3.0433 17437TIP3 OH2 8884 2.416 1.642 11.853 0.2736 0.2431 -0.1038 17437TIP3 H1 8885 2.366 1.612 11.929 0.5244 1.6184 0.6335 17437TIP3 H2 8886 2.357 1.630 11.779 -1.1370 1.7122 0.7247 17438TIP3 OH2 8887 3.394 3.444 3.523 0.1028 -0.2418 0.2334 17438TIP3 H1 8888 3.360 3.358 3.496 0.3473 0.1270 -1.3275 17438TIP3 H2 8889 3.429 3.429 3.611 1.1569 -2.0226 -0.4395 17439TIP3 OH2 8890 4.922 9.551 2.422 -0.0877 0.5345 -0.5880 17439TIP3 H1 8891 5.012 9.520 2.425 -0.2159 0.2327 0.1417 17439TIP3 H2 8892 4.870 9.473 2.402 -0.0601 0.9704 -2.5687 17440TIP3 OH2 8893 2.911 11.071 4.220 0.3564 -0.0155 0.1271 17440TIP3 H1 8894 2.887 10.983 4.248 2.5517 -0.6676 0.1919 17440TIP3 H2 8895 2.946 11.060 4.132 0.3193 0.8563 -0.0135 17441TIP3 OH2 8896 9.783 3.698 2.657 0.7348 0.0712 0.2158 17441TIP3 H1 8897 9.820 3.763 2.597 0.6619 -0.9673 -0.9962 17441TIP3 H2 8898 9.719 3.650 2.604 -0.7675 0.3727 1.6708 17442TIP3 OH2 8899 0.741 8.040 10.458 0.3282 0.2627 -0.3259 17442TIP3 H1 8900 0.670 8.065 10.516 -0.6772 1.4460 -1.9676 17442TIP3 H2 8901 0.817 8.030 10.516 -0.2749 2.7858 1.0723 17443TIP3 OH2 8902 5.069 5.625 9.975 -0.0772 -0.2582 0.6355 17443TIP3 H1 8903 5.160 5.633 10.002 -0.4864 -0.6303 2.2629 17443TIP3 H2 8904 5.021 5.685 10.032 -0.9485 -0.7647 0.4691 17444TIP3 OH2 8905 1.834 1.641 13.370 -0.2972 0.0927 0.3762 17444TIP3 H1 8906 1.741 1.635 13.346 -0.6643 1.3879 1.3453 17444TIP3 H2 8907 1.842 1.586 13.448 -1.1932 2.9655 2.6581 17445TIP3 OH2 8908 5.078 9.484 8.984 -0.4818 -0.8906 -0.3374 17445TIP3 H1 8909 5.152 9.544 8.986 -0.0338 -1.4397 1.6021 17445TIP3 H2 8910 5.020 9.520 8.917 -0.3038 1.8153 0.8422 17446TIP3 OH2 8911 1.516 1.988 13.271 0.4162 -0.0219 -0.3881 17446TIP3 H1 8912 1.502 1.974 13.177 -0.2272 1.3018 -0.5156 17446TIP3 H2 8913 1.606 1.961 13.286 0.8828 0.7456 -1.6191 17447TIP3 OH2 8914 4.339 0.234 9.952 -0.6268 -0.1285 0.3259 17447TIP3 H1 8915 4.424 0.216 9.992 -0.2126 -0.5458 -0.7085 17447TIP3 H2 8916 4.350 0.319 9.910 -0.7685 -0.1104 0.3255 17448TIP3 OH2 8917 0.510 4.001 13.436 -0.0174 0.3402 0.0532 17448TIP3 H1 8918 0.514 3.912 13.401 -0.5934 0.4834 -0.3927 17448TIP3 H2 8919 0.500 4.057 13.359 1.4720 0.8984 0.2316 17449TIP3 OH2 8920 8.452 5.876 10.033 -0.2526 -0.1137 -0.3234 17449TIP3 H1 8921 8.481 5.868 9.942 0.0255 -0.7994 -0.1824 17449TIP3 H2 8922 8.380 5.938 10.030 -1.0886 -1.0895 -1.2103 17450TIP3 OH2 8923 1.968 5.239 9.773 -0.0458 0.8132 -0.4125 17450TIP3 H1 8924 1.878 5.208 9.765 0.1373 -0.8334 2.5159 17450TIP3 H2 8925 1.973 5.276 9.861 2.8112 -1.8790 0.7331 17451TIP3 OH2 8926 9.811 2.941 3.754 -0.0620 -0.3397 0.0456 17451TIP3 H1 8927 9.815 2.994 3.833 -1.7373 -1.1264 0.6975 17451TIP3 H2 8928 9.845 2.998 3.685 2.7904 -0.0836 1.4891 17452TIP3 OH2 8929 3.507 2.567 3.534 0.5549 0.0712 -0.1669 17452TIP3 H1 8930 3.419 2.533 3.519 0.9306 0.1068 -3.0211 17452TIP3 H2 8931 3.564 2.513 3.478 2.2279 0.6325 0.9096 17453TIP3 OH2 8932 5.557 0.909 0.983 0.4956 0.7320 0.4798 17453TIP3 H1 8933 5.599 0.993 0.962 0.3204 0.3025 -1.8313 17453TIP3 H2 8934 5.463 0.925 0.972 0.3454 0.5512 1.3634 17454TIP3 OH2 8935 1.888 2.055 1.061 0.2389 -0.3427 0.2185 17454TIP3 H1 8936 1.894 2.080 0.969 -2.2461 1.1817 0.3840 17454TIP3 H2 8937 1.932 2.126 1.108 -1.3096 0.5780 0.3370 17455TIP3 OH2 8938 10.664 5.551 2.766 -0.2148 -0.3182 -0.1204 17455TIP3 H1 8939 10.571 5.533 2.777 -0.1478 -1.5591 -1.3135 17455TIP3 H2 8940 10.709 5.477 2.807 0.2698 0.2493 0.4145 17456TIP3 OH2 8941 3.165 8.858 3.460 -0.3002 -0.1338 -0.3433 17456TIP3 H1 8942 3.201 8.815 3.382 1.1164 0.8199 -0.2436 17456TIP3 H2 8943 3.109 8.928 3.424 -3.2720 -2.3964 -0.5253 17457TIP3 OH2 8944 7.640 2.612 3.838 0.0104 0.0957 -0.6585 17457TIP3 H1 8945 7.551 2.647 3.827 0.0160 -0.0060 -1.0387 17457TIP3 H2 8946 7.688 2.683 3.880 -0.3648 -0.0114 -0.0320 17458TIP3 OH2 8947 4.060 4.086 4.123 0.1510 0.0438 -0.2776 17458TIP3 H1 8948 4.065 4.172 4.082 1.3953 0.0296 -0.2029 17458TIP3 H2 8949 4.050 4.025 4.049 0.5133 0.1659 -0.4316 17459TIP3 OH2 8950 5.604 9.519 12.370 -0.0758 0.3908 0.9503 17459TIP3 H1 8951 5.679 9.565 12.409 -0.1313 -0.8748 2.6463 17459TIP3 H2 8952 5.528 9.568 12.399 0.0401 1.5586 -0.6062 17460TIP3 OH2 8953 0.373 10.527 10.679 0.2725 -0.1418 -0.0281 17460TIP3 H1 8954 0.370 10.598 10.743 1.0276 0.1320 -0.2811 17460TIP3 H2 8955 0.356 10.569 10.595 -1.3159 -0.5951 0.0434 17461TIP3 OH2 8956 0.219 2.676 12.729 0.1454 -0.0897 -0.0285 17461TIP3 H1 8957 0.137 2.648 12.686 1.1392 0.2053 -2.2556 17461TIP3 H2 8958 0.263 2.594 12.750 -0.8132 -0.2630 1.5004 17462TIP3 OH2 8959 1.113 7.291 10.464 0.2715 0.2202 0.1595 17462TIP3 H1 8960 1.120 7.303 10.369 1.2482 1.0845 0.3236 17462TIP3 H2 8961 1.151 7.205 10.480 0.2796 0.1525 -0.2112 17463TIP3 OH2 8962 7.018 9.797 1.782 0.4949 0.2264 0.0216 17463TIP3 H1 8963 6.977 9.717 1.750 -0.1535 0.9254 -0.9410 17463TIP3 H2 8964 7.103 9.768 1.816 0.4374 -0.8103 -0.6749 17464TIP3 OH2 8965 6.683 1.886 0.784 -0.5838 0.3238 -0.3853 17464TIP3 H1 8966 6.717 1.922 0.702 0.2096 0.3457 -0.0566 17464TIP3 H2 8967 6.614 1.947 0.810 1.2365 2.1011 0.5571 17465TIP3 OH2 8968 11.399 5.754 12.058 -0.0325 -0.6489 -0.5071 17465TIP3 H1 8969 11.420 5.782 11.969 -1.3237 -0.3266 -0.7240 17465TIP3 H2 8970 11.457 5.679 12.074 -1.0998 -1.9351 -2.3343 17466TIP3 OH2 8971 9.242 3.847 11.425 -0.1593 -0.2395 0.2833 17466TIP3 H1 8972 9.331 3.820 11.403 0.0003 0.4198 0.1100 17466TIP3 H2 8973 9.242 3.942 11.414 -1.1888 -0.3426 -0.8050 17467TIP3 OH2 8974 4.597 11.112 1.613 -0.8135 -0.2720 -0.4389 17467TIP3 H1 8975 4.686 11.145 1.629 -1.6010 1.5352 0.4020 17467TIP3 H2 8976 4.575 11.145 1.526 -1.6002 1.5234 0.4009 17468TIP3 OH2 8977 3.808 4.346 0.096 -0.3288 -0.3524 -0.1597 17468TIP3 H1 8978 3.717 4.371 0.076 -0.4322 -1.2124 -0.8433 17468TIP3 H2 8979 3.842 4.314 0.013 1.1820 1.5693 -0.3498 17469TIP3 OH2 8980 7.191 3.133 10.783 0.5076 0.5897 -0.4498 17469TIP3 H1 8981 7.129 3.080 10.834 1.2952 0.6967 0.6496 17469TIP3 H2 8982 7.271 3.081 10.782 0.3498 0.3267 -2.1055 17470TIP3 OH2 8983 2.676 0.409 2.168 0.0300 -0.2114 0.7439 17470TIP3 H1 8984 2.594 0.453 2.192 -0.2512 -0.0974 -0.3773 17470TIP3 H2 8985 2.650 0.345 2.102 0.6860 -0.9328 1.1820 17471TIP3 OH2 8986 2.832 5.074 12.435 0.6895 0.4375 0.2857 17471TIP3 H1 8987 2.806 5.160 12.402 0.4515 0.4155 0.4103 17471TIP3 H2 8988 2.800 5.013 12.369 -0.6743 0.3134 1.0124 17472TIP3 OH2 8989 5.920 4.424 9.523 -0.4011 0.5913 0.5574 17472TIP3 H1 8990 5.973 4.371 9.582 -0.4436 0.0870 0.1464 17472TIP3 H2 8991 5.970 4.426 9.441 -0.6061 0.8233 0.4364 17473TIP3 OH2 8992 0.362 0.353 9.392 -0.5624 -0.0241 0.5926 17473TIP3 H1 8993 0.277 0.350 9.436 0.9739 1.7533 4.1043 17473TIP3 H2 8994 0.361 0.437 9.346 -1.2024 -0.7103 -0.7090 17474TIP3 OH2 8995 4.038 8.656 9.466 -0.4512 -0.0514 -0.1689 17474TIP3 H1 8996 4.044 8.608 9.383 1.8106 -0.1972 0.0136 17474TIP3 H2 8997 4.023 8.588 9.532 -2.0400 0.0443 -0.3893 17475TIP3 OH2 8998 11.427 1.636 13.140 0.0888 0.8206 -0.4703 17475TIP3 H1 8999 11.405 1.569 13.075 -0.3476 1.1370 -0.6525 17475TIP3 H2 9000 11.461 1.586 13.214 1.4126 0.5016 -1.2495 17476TIP3 OH2 9001 4.235 5.371 11.712 0.9476 -0.0829 0.8894 17476TIP3 H1 9002 4.265 5.345 11.624 -0.4312 -2.1258 0.9752 17476TIP3 H2 9003 4.316 5.386 11.761 1.7767 -1.1314 -0.1116 17477TIP3 OH2 9004 11.574 2.398 8.400 0.0322 0.4657 -0.0877 17477TIP3 H1 9005 11.620 2.454 8.462 1.9200 -1.3059 0.2282 17477TIP3 H2 9006 11.498 2.449 8.372 -0.3553 1.7353 2.9022 17478TIP3 OH2 9007 3.460 7.002 12.806 0.4979 -0.0419 0.1670 17478TIP3 H1 9008 3.441 6.962 12.890 1.5819 1.1942 1.0323 17478TIP3 H2 9009 3.551 6.981 12.788 -0.3936 -2.6226 -2.0788 17479TIP3 OH2 9010 6.847 8.052 10.344 0.2976 0.5205 -0.4909 17479TIP3 H1 9011 6.857 8.127 10.403 0.7101 -0.2315 0.4302 17479TIP3 H2 9012 6.928 8.050 10.293 0.7838 0.0365 0.2885 17480TIP3 OH2 9013 2.651 0.709 5.341 0.0474 -0.0724 -0.2241 17480TIP3 H1 9014 2.697 0.677 5.263 -1.9600 -0.3237 -1.3728 17480TIP3 H2 9015 2.578 0.760 5.306 -0.5134 0.3749 1.5242 17481TIP3 OH2 9016 8.110 10.562 3.045 0.0981 -0.0269 0.3850 17481TIP3 H1 9017 8.100 10.656 3.052 -3.6961 -0.3110 0.8011 17481TIP3 H2 9018 8.175 10.539 3.112 0.1193 2.1295 1.1540 17482TIP3 OH2 9019 1.434 1.022 1.374 -0.5952 -0.0852 -0.7308 17482TIP3 H1 9020 1.349 1.061 1.353 -1.1955 -0.0047 1.5306 17482TIP3 H2 9021 1.414 0.932 1.397 -0.6076 0.6059 2.4972 17483TIP3 OH2 9022 10.389 2.271 0.530 -0.8385 0.0451 -0.2291 17483TIP3 H1 9023 10.373 2.177 0.528 -0.8303 0.0142 -3.2254 17483TIP3 H2 9024 10.349 2.304 0.449 0.0570 2.4664 0.2266 17484TIP3 OH2 9025 1.359 8.962 12.190 -0.1164 0.1085 0.5741 17484TIP3 H1 9026 1.424 8.952 12.259 -0.9588 -2.1974 1.1415 17484TIP3 H2 9027 1.387 9.040 12.142 2.4734 -0.1996 1.3971 17485TIP3 OH2 9028 6.633 10.087 0.096 0.0805 -0.1168 0.7508 17485TIP3 H1 9029 6.582 10.094 0.177 0.7381 -1.8519 1.3610 17485TIP3 H2 9030 6.693 10.161 0.098 -1.7400 1.4284 0.4752 17486TIP3 OH2 9031 8.735 5.817 4.738 -0.2144 0.2062 0.1327 17486TIP3 H1 9032 8.670 5.762 4.694 -0.3909 0.1500 0.4596 17486TIP3 H2 9033 8.686 5.860 4.808 -0.0318 0.6303 0.0014 17487TIP3 OH2 9034 1.459 9.748 1.371 0.3451 -0.0702 0.3721 17487TIP3 H1 9035 1.498 9.835 1.381 -1.1860 0.7307 -0.2949 17487TIP3 H2 9036 1.432 9.745 1.279 -0.1066 -1.0559 0.5281 17488TIP3 OH2 9037 8.293 2.524 9.387 0.1768 0.2873 0.4462 17488TIP3 H1 9038 8.217 2.478 9.422 -0.0771 0.3585 0.0007 17488TIP3 H2 9039 8.259 2.609 9.361 0.2853 0.1226 -0.2612 17489TIP3 OH2 9040 1.662 1.709 11.402 0.3828 0.5554 0.1433 17489TIP3 H1 9041 1.589 1.734 11.459 -0.7036 -0.6170 -0.6897 17489TIP3 H2 9042 1.669 1.614 11.411 -0.1201 0.2737 -1.9900 17490TIP3 OH2 9043 7.890 7.959 13.132 0.3055 -0.1154 -0.3101 17490TIP3 H1 9044 7.976 8.000 13.131 0.5224 -0.3140 2.4411 17490TIP3 H2 9045 7.908 7.865 13.144 -0.2720 -0.7922 -3.6609 17491TIP3 OH2 9046 1.522 4.742 11.493 0.0268 0.3039 -0.3580 17491TIP3 H1 9047 1.512 4.738 11.398 -0.0514 -0.3858 -0.3302 17491TIP3 H2 9048 1.436 4.769 11.525 0.5796 2.5242 -0.5804 17492TIP3 OH2 9049 2.888 10.489 4.339 0.0006 0.0100 -0.2318 17492TIP3 H1 9050 2.906 10.481 4.246 -1.8150 -1.4528 -0.5104 17492TIP3 H2 9051 2.848 10.575 4.349 1.5264 0.7803 -0.5317 17493TIP3 OH2 9052 6.247 2.568 11.266 -0.1487 -0.2081 0.2778 17493TIP3 H1 9053 6.249 2.664 11.271 1.1093 -0.1601 -0.5409 17493TIP3 H2 9054 6.277 2.539 11.352 0.8642 0.1719 0.0679 17494TIP3 OH2 9055 2.457 0.438 8.679 0.3000 0.6485 0.1032 17494TIP3 H1 9056 2.421 0.415 8.594 0.6920 2.3254 -0.5517 17494TIP3 H2 9057 2.429 0.367 8.737 -1.3040 0.2758 -1.0623 17495TIP3 OH2 9058 9.976 0.540 10.416 0.2509 -0.1976 0.2461 17495TIP3 H1 9059 10.010 0.522 10.504 0.8991 0.9834 0.2656 17495TIP3 H2 9060 9.918 0.466 10.397 4.2938 -3.5315 -0.6031 17496TIP3 OH2 9061 11.055 1.410 11.425 0.2278 0.1880 0.0465 17496TIP3 H1 9062 11.083 1.338 11.482 -0.9942 0.4141 0.9893 17496TIP3 H2 9063 11.100 1.487 11.460 -0.0365 0.2206 0.3178 17497TIP3 OH2 9064 1.466 6.712 11.902 0.3434 -0.3976 0.2075 17497TIP3 H1 9065 1.422 6.710 11.987 -1.2442 0.0397 -0.5609 17497TIP3 H2 9066 1.451 6.625 11.864 0.7996 -0.4980 0.2494 17498TIP3 OH2 9067 0.105 0.498 8.435 -0.4594 -0.0539 0.5508 17498TIP3 H1 9068 0.195 0.505 8.403 -0.2798 -0.7691 0.8829 17498TIP3 H2 9069 0.053 0.545 8.370 0.0666 -0.2961 -0.0554 17499TIP3 OH2 9070 7.644 10.074 3.643 -0.0892 0.3392 0.3976 17499TIP3 H1 9071 7.627 9.983 3.666 -0.5096 0.6809 1.5491 17499TIP3 H2 9072 7.593 10.124 3.706 -0.8338 1.3825 -0.9828 17500TIP3 OH2 9073 6.146 3.280 3.549 -0.0350 -0.0287 0.1390 17500TIP3 H1 9074 6.059 3.317 3.531 -0.3477 -0.1310 1.3130 17500TIP3 H2 9075 6.139 3.248 3.639 1.5296 0.8932 0.6268 17501TIP3 OH2 9076 2.868 8.674 13.332 -0.4847 0.0111 -0.1948 17501TIP3 H1 9077 2.813 8.600 13.355 0.0134 0.3711 2.4451 17501TIP3 H2 9078 2.824 8.750 13.370 0.4321 0.6832 -0.4348 17502TIP3 OH2 9079 1.442 5.534 11.389 -0.3863 0.4444 -0.2833 17502TIP3 H1 9080 1.444 5.444 11.420 -2.2969 1.2897 2.6810 17502TIP3 H2 9081 1.363 5.539 11.335 -0.1430 0.3079 -0.6567 17503TIP3 OH2 9082 5.049 4.771 3.757 -0.0598 0.0846 0.1444 17503TIP3 H1 9083 5.050 4.725 3.841 0.3358 -3.2277 -1.4992 17503TIP3 H2 9084 4.957 4.768 3.730 0.2757 -2.1485 -1.0398 17504TIP3 OH2 9085 2.972 0.151 3.551 0.5754 -0.1098 -0.3919 17504TIP3 H1 9086 3.024 0.133 3.629 0.9108 -0.8823 -0.7803 17504TIP3 H2 9087 2.951 0.064 3.516 1.7952 0.2041 -2.0420 17505TIP3 OH2 9088 2.356 11.259 10.915 0.0902 0.8367 -0.4505 17505TIP3 H1 9089 2.282 11.318 10.928 -0.5135 -0.1116 0.6155 17505TIP3 H2 9090 2.429 11.317 10.892 -0.6935 1.9005 -0.3460 17506TIP3 OH2 9091 7.750 3.461 0.568 -0.0382 0.1807 -0.2846 17506TIP3 H1 9092 7.844 3.461 0.589 -0.3452 -0.2915 1.1882 17506TIP3 H2 9093 7.721 3.549 0.593 0.2102 0.7069 -1.7779 17507TIP3 OH2 9094 6.840 0.769 1.085 0.6314 0.3256 0.5650 17507TIP3 H1 9095 6.802 0.683 1.101 -0.4720 0.8397 0.8139 17507TIP3 H2 9096 6.894 0.786 1.162 0.8670 -0.1540 0.5051 17508TIP3 OH2 9097 0.131 3.093 9.419 -0.0547 0.4572 0.5189 17508TIP3 H1 9098 0.041 3.064 9.411 -0.9007 2.8413 0.6098 17508TIP3 H2 9099 0.142 3.113 9.512 0.9030 -0.7505 0.6848 17509TIP3 OH2 9100 3.757 2.262 9.188 -0.1380 -0.3250 0.4290 17509TIP3 H1 9101 3.797 2.332 9.241 -0.4069 0.2426 -0.1053 17509TIP3 H2 9102 3.664 2.286 9.184 -0.4264 -1.2821 1.1108 17510TIP3 OH2 9103 6.811 4.933 12.156 0.0461 0.0837 0.1332 17510TIP3 H1 9104 6.752 4.965 12.224 0.9023 1.5594 0.2365 17510TIP3 H2 9105 6.898 4.953 12.190 0.5806 -1.3899 -0.3368 17511TIP3 OH2 9106 5.299 8.417 13.044 0.0878 0.3445 0.2226 17511TIP3 H1 9107 5.339 8.502 13.024 -1.1370 1.1159 0.9384 17511TIP3 H2 9108 5.316 8.364 12.967 3.4760 0.2203 0.9174 17512TIP3 OH2 9109 7.805 2.178 12.387 -0.1765 -1.0367 0.2495 17512TIP3 H1 9110 7.839 2.248 12.443 0.4144 -0.4530 -0.8020 17512TIP3 H2 9111 7.719 2.209 12.359 0.2585 -0.5116 -0.5535 17513TIP3 OH2 9112 5.475 7.443 9.996 0.4276 -0.1110 0.3672 17513TIP3 H1 9113 5.404 7.496 9.961 -0.3183 -1.4652 -0.2351 17513TIP3 H2 9114 5.542 7.443 9.927 0.7287 0.5903 0.6503 17514TIP3 OH2 9115 11.004 5.048 3.469 0.4525 0.6513 0.5631 17514TIP3 H1 9116 10.960 5.132 3.459 -1.4937 -0.5557 -3.1890 17514TIP3 H2 9117 11.066 5.044 3.396 0.0514 -1.3673 0.2525 17515TIP3 OH2 9118 3.739 11.215 11.926 -0.3885 -0.3232 -0.4017 17515TIP3 H1 9119 3.762 11.261 11.845 -0.6724 -0.8148 -0.7682 17515TIP3 H2 9120 3.816 11.224 11.982 -0.1700 -0.0221 -0.7450 17516TIP3 OH2 9121 7.460 7.631 0.593 0.3721 -0.1469 0.5117 17516TIP3 H1 9122 7.549 7.610 0.620 0.1833 -2.8578 -0.6425 17516TIP3 H2 9123 7.410 7.552 0.611 -0.9910 -0.0268 -2.2342 17517TIP3 OH2 9124 11.309 9.642 13.422 -0.4826 -0.7482 -0.5496 17517TIP3 H1 9125 11.390 9.612 13.381 -1.0614 -1.1255 -1.4448 17517TIP3 H2 9126 11.279 9.714 13.366 -1.3821 -1.4002 -0.9283 17518TIP3 OH2 9127 5.614 4.622 13.012 -0.2157 -0.2193 -0.1461 17518TIP3 H1 9128 5.667 4.546 12.987 1.5265 1.5058 -2.1920 17518TIP3 H2 9129 5.617 4.623 13.108 2.0393 -1.2142 -0.1266 17519TIP3 OH2 9130 2.366 5.057 12.253 0.0511 -0.3605 -0.1566 17519TIP3 H1 9131 2.347 5.151 12.249 -0.1196 -0.4198 -1.9109 17519TIP3 H2 9132 2.455 5.052 12.287 0.3424 0.5055 -0.7363 17520TIP3 OH2 9133 6.045 7.511 2.586 0.5004 0.0762 0.6466 17520TIP3 H1 9134 6.068 7.470 2.669 3.4769 1.3207 0.5693 17520TIP3 H2 9135 6.079 7.600 2.593 1.6635 -0.0247 -2.1772 17521TIP3 OH2 9136 4.407 9.226 4.336 0.1333 -0.9810 0.1567 17521TIP3 H1 9137 4.461 9.302 4.315 2.1231 -2.8188 -1.9972 17521TIP3 H2 9138 4.413 9.218 4.431 -0.8225 1.9400 0.5624 17522TIP3 OH2 9139 7.510 1.663 0.444 0.5260 -0.0964 -0.0727 17522TIP3 H1 9140 7.481 1.600 0.510 1.5450 -0.5016 -0.0024 17522TIP3 H2 9141 7.521 1.745 0.494 0.6743 -0.2402 0.1329 17523TIP3 OH2 9142 2.461 9.578 2.585 0.2388 -0.3127 -0.2917 17523TIP3 H1 9143 2.514 9.570 2.664 -1.2530 1.7588 0.9932 17523TIP3 H2 9144 2.521 9.616 2.520 0.8444 0.2683 0.5821 17524TIP3 OH2 9145 3.058 3.366 1.081 -0.1228 -0.1393 -0.5353 17524TIP3 H1 9146 3.037 3.283 1.039 0.4919 -1.8989 2.3389 17524TIP3 H2 9147 3.030 3.355 1.172 1.8907 1.9956 0.4582 17525TIP3 OH2 9148 0.543 5.342 1.323 -0.3047 -0.4365 0.4981 17525TIP3 H1 9149 0.535 5.434 1.348 -1.4800 -0.1020 -0.9535 17525TIP3 H2 9150 0.628 5.337 1.279 0.4206 -0.3901 1.8443 17526TIP3 OH2 9151 0.565 1.396 12.875 0.2963 -1.1828 0.0498 17526TIP3 H1 9152 0.585 1.490 12.874 1.3042 -1.3608 1.0373 17526TIP3 H2 9153 0.638 1.357 12.827 0.0460 -1.4840 -0.0794 17527TIP3 OH2 9154 8.092 0.178 4.148 -0.6812 0.4378 -0.3182 17527TIP3 H1 9155 8.154 0.178 4.221 0.3160 0.5281 -1.1393 17527TIP3 H2 9156 8.147 0.192 4.070 -1.9259 2.5511 -0.9113 17528TIP3 OH2 9157 7.039 11.471 2.047 -0.0679 0.0244 -0.3120 17528TIP3 H1 9158 7.047 11.451 1.954 0.1866 1.6310 -0.6539 17528TIP3 H2 9159 6.970 11.537 2.053 -0.8499 -0.8263 0.7809 17529TIP3 OH2 9160 6.410 8.158 0.669 0.2030 -0.1363 -0.1944 17529TIP3 H1 9161 6.355 8.083 0.691 -1.1296 0.2881 -1.8569 17529TIP3 H2 9162 6.439 8.141 0.579 0.5728 0.9287 -0.2975 17530TIP3 OH2 9163 8.397 5.067 1.456 0.1092 0.8195 -0.1363 17530TIP3 H1 9164 8.413 5.093 1.365 -0.8167 -0.4921 -0.7059 17530TIP3 H2 9165 8.381 5.150 1.502 0.1086 1.4680 -1.2687 17531TIP3 OH2 9166 2.581 8.650 13.173 0.5866 -0.2051 0.3681 17531TIP3 H1 9167 2.633 8.570 13.176 -0.0870 -0.6877 -0.3091 17531TIP3 H2 9168 2.514 8.638 13.241 0.2512 -0.3905 0.0084 17532TIP3 OH2 9169 4.546 3.920 0.043 -0.5083 0.4791 -0.1543 17532TIP3 H1 9170 4.477 3.864 0.077 0.7435 -0.2394 1.3638 17532TIP3 H2 9171 4.590 3.867 -0.024 1.5579 -1.0846 2.2285 17533TIP3 OH2 9172 10.792 5.903 12.129 0.5423 0.0195 -0.7892 17533TIP3 H1 9173 10.849 5.849 12.184 1.0919 -1.1862 -2.4454 17533TIP3 H2 9174 10.850 5.971 12.095 0.6215 -0.2136 -1.1374 17534TIP3 OH2 9175 7.652 1.090 -0.013 -0.4180 -0.1190 -0.3158 17534TIP3 H1 9176 7.726 1.038 -0.044 0.3909 0.6089 0.3384 17534TIP3 H2 9177 7.617 1.040 0.061 0.3418 0.2393 0.2967 17535TIP3 OH2 9178 3.343 7.413 4.003 0.3778 0.5939 0.3422 17535TIP3 H1 9179 3.279 7.347 3.977 0.5102 1.5206 -2.6786 17535TIP3 H2 9180 3.296 7.496 3.998 0.5459 0.9294 2.9144 17536TIP3 OH2 9181 1.738 3.726 12.534 0.3556 0.2784 0.5567 17536TIP3 H1 9182 1.778 3.645 12.565 -0.1429 -1.5028 -3.0288 17536TIP3 H2 9183 1.784 3.746 12.452 -3.7510 -0.1093 -2.1240 17537TIP3 OH2 9184 9.108 8.908 10.687 0.3834 0.2387 0.0218 17537TIP3 H1 9185 9.022 8.939 10.658 0.1717 0.9366 1.2906 17537TIP3 H2 9186 9.099 8.901 10.782 0.7863 -2.7341 -0.0949 17538TIP3 OH2 9187 4.658 9.009 11.401 0.0217 0.0436 -0.4841 17538TIP3 H1 9188 4.687 9.094 11.369 0.6014 0.0111 -0.0662 17538TIP3 H2 9189 4.650 9.020 11.496 1.4344 -0.7105 -0.2358 17539TIP3 OH2 9190 1.665 6.900 13.302 -0.0696 -0.2664 0.4305 17539TIP3 H1 9191 1.617 6.908 13.219 -0.6976 0.7452 0.8731 17539TIP3 H2 9192 1.737 6.963 13.294 0.6921 -1.1535 0.1195 17540TIP3 OH2 9193 5.901 9.604 11.162 -0.3912 0.2564 0.6150 17540TIP3 H1 9194 5.909 9.639 11.073 1.5351 -0.5545 0.3986 17540TIP3 H2 9195 5.808 9.587 11.174 -0.6624 0.1304 -1.3601 17541TIP3 OH2 9196 4.725 1.186 3.245 0.0120 0.0364 -0.5132 17541TIP3 H1 9197 4.724 1.094 3.219 -1.6618 -0.1016 -0.1051 17541TIP3 H2 9198 4.817 1.204 3.266 0.1751 -1.9638 0.8037 17542TIP3 OH2 9199 4.218 8.332 8.722 0.3310 0.1969 -0.6758 17542TIP3 H1 9200 4.253 8.244 8.737 -0.5652 -0.1768 -0.6521 17542TIP3 H2 9201 4.123 8.322 8.736 0.3995 1.5654 1.1817 17543TIP3 OH2 9202 5.724 6.539 9.348 -0.0914 -0.0160 0.1275 17543TIP3 H1 9203 5.803 6.557 9.399 -0.0571 -1.2377 0.5334 17543TIP3 H2 9204 5.738 6.453 9.310 -0.2317 0.7387 -1.7798 17544TIP3 OH2 9205 5.674 9.254 9.228 0.0319 -0.0368 -0.0530 17544TIP3 H1 9206 5.753 9.270 9.279 -1.1514 3.0253 1.0128 17544TIP3 H2 9207 5.684 9.308 9.149 -0.1259 -1.2537 -0.9431 17545TIP3 OH2 9208 3.613 2.381 10.650 -0.4342 0.0128 0.0168 17545TIP3 H1 9209 3.587 2.379 10.742 1.6094 1.9580 0.7234 17545TIP3 H2 9210 3.593 2.469 10.621 0.9775 0.1227 -0.7276 17546TIP3 OH2 9211 4.487 0.762 8.333 0.4834 0.2109 0.1522 17546TIP3 H1 9212 4.479 0.805 8.418 2.8534 -0.1757 0.6586 17546TIP3 H2 9213 4.547 0.818 8.283 -0.1117 -0.0743 -0.9280 17547TIP3 OH2 9214 4.629 4.896 0.273 -0.3783 0.5698 -0.1103 17547TIP3 H1 9215 4.550 4.918 0.226 -1.3918 -0.3857 1.0675 17547TIP3 H2 9216 4.616 4.805 0.302 0.6023 0.7848 1.1280 17548TIP3 OH2 9217 8.388 9.722 11.611 -0.3350 0.0214 -0.4883 17548TIP3 H1 9218 8.391 9.626 11.610 -0.5003 0.0152 -0.5377 17548TIP3 H2 9219 8.338 9.745 11.532 -1.8677 0.0780 0.4680 17549TIP3 OH2 9220 1.258 0.442 4.617 -0.4891 0.1449 0.8749 17549TIP3 H1 9221 1.285 0.516 4.672 -1.0271 0.4133 0.7838 17549TIP3 H2 9222 1.162 0.449 4.613 -0.4513 0.2017 -0.1982 17550TIP3 OH2 9223 0.986 8.394 1.554 0.1544 -0.1016 -0.0380 17550TIP3 H1 9224 0.907 8.377 1.503 0.8046 2.2242 -1.9876 17550TIP3 H2 9225 1.016 8.307 1.581 -2.2631 -1.1460 -0.4394 17551TIP3 OH2 9226 6.302 4.283 12.362 0.1141 0.5479 -0.0670 17551TIP3 H1 9227 6.326 4.205 12.411 -1.5780 -0.2386 -0.4197 17551TIP3 H2 9228 6.248 4.334 12.422 3.2746 2.8517 1.1199 17552TIP3 OH2 9229 2.650 8.972 2.589 0.1270 -0.4090 0.2357 17552TIP3 H1 9230 2.575 8.985 2.530 1.0602 0.8171 -0.7327 17552TIP3 H2 9231 2.640 9.040 2.655 0.3209 -0.3292 0.1815 17553TIP3 OH2 9232 4.652 0.587 8.475 -0.0522 -0.1593 0.1459 17553TIP3 H1 9233 4.617 0.500 8.496 -1.0452 0.3616 0.7464 17553TIP3 H2 9234 4.649 0.591 8.379 3.0492 -1.9725 -0.1460 17554TIP3 OH2 9235 4.298 5.034 3.632 -0.2624 -0.1339 0.0679 17554TIP3 H1 9236 4.298 5.011 3.539 1.0408 0.5483 -0.1230 17554TIP3 H2 9237 4.378 4.994 3.667 -1.2040 -1.1559 1.1136 17555TIP3 OH2 9238 7.919 9.091 10.729 0.3199 0.1104 0.2073 17555TIP3 H1 9239 7.848 9.149 10.755 -0.0187 0.1415 -0.7316 17555TIP3 H2 9240 7.987 9.103 10.795 -0.3514 0.4521 0.8344 17556TIP3 OH2 9241 5.345 9.146 9.418 0.4234 0.2879 0.3086 17556TIP3 H1 9242 5.277 9.211 9.400 -0.6338 -0.4726 1.3895 17556TIP3 H2 9243 5.344 9.087 9.343 -1.7802 -1.0618 1.2823 17557TIP3 OH2 9244 4.143 8.974 11.536 -0.3997 -0.1058 -0.4391 17557TIP3 H1 9245 4.094 8.892 11.530 -1.4675 0.5610 -1.3825 17557TIP3 H2 9246 4.188 8.981 11.451 0.1367 0.0230 -0.1494 17558TIP3 OH2 9247 4.075 0.841 9.179 0.6014 0.1489 -0.0557 17558TIP3 H1 9248 4.079 0.838 9.275 0.9489 -1.0656 -0.0830 17558TIP3 H2 9249 4.010 0.775 9.156 0.1701 0.7709 -0.6498 17559TIP3 OH2 9250 7.559 8.871 12.266 0.1549 -0.2620 -0.0167 17559TIP3 H1 9251 7.626 8.936 12.288 1.4759 -1.6662 0.2160 17559TIP3 H2 9252 7.586 8.791 12.310 -0.4549 -1.4794 -1.7325 17560TIP3 OH2 9253 3.741 4.374 11.892 0.0719 -0.0123 -0.3005 17560TIP3 H1 9254 3.678 4.431 11.847 -1.2759 -1.7033 -0.6399 17560TIP3 H2 9255 3.730 4.395 11.984 -0.0242 0.6490 -0.4542 17561TIP3 OH2 9256 5.419 11.054 13.308 -0.7829 0.3095 0.0227 17561TIP3 H1 9257 5.483 10.987 13.331 1.9169 2.7787 0.3504 17561TIP3 H2 9258 5.366 11.014 13.240 1.3257 -1.8127 -0.5370 17562TIP3 OH2 9259 7.821 3.242 2.844 0.4408 -0.2353 0.4867 17562TIP3 H1 9260 7.833 3.203 2.931 1.1287 0.8983 0.9202 17562TIP3 H2 9261 7.821 3.336 2.861 0.0063 -0.0198 -0.6822 17563TIP3 OH2 9262 11.198 2.614 9.845 -0.1312 -0.1169 -0.3416 17563TIP3 H1 9263 11.177 2.556 9.919 -0.0339 0.9751 0.5671 17563TIP3 H2 9264 11.114 2.629 9.802 -0.0437 -1.5606 -1.0936 17564TIP3 OH2 9265 11.490 0.755 8.517 0.2253 -0.3107 -0.1865 17564TIP3 H1 9266 11.517 0.734 8.428 -1.7938 0.0785 -0.9418 17564TIP3 H2 9267 11.526 0.843 8.533 2.6797 -1.3356 0.3654 17565TIP3 OH2 9268 7.335 1.403 11.436 0.1368 -0.4175 -0.5323 17565TIP3 H1 9269 7.273 1.348 11.388 -0.4657 0.3103 -0.5909 17565TIP3 H2 9270 7.412 1.407 11.380 0.5806 -1.9945 -0.1033 17566TIP3 OH2 9271 5.776 10.036 1.494 -0.2330 0.0258 0.1579 17566TIP3 H1 9272 5.855 10.019 1.546 -0.5649 -1.4032 0.2404 17566TIP3 H2 9273 5.778 9.969 1.425 -2.8894 -2.1296 1.9287 17567TIP3 OH2 9274 9.799 6.730 2.675 -0.6176 0.6774 -0.2698 17567TIP3 H1 9275 9.794 6.646 2.630 -0.6886 0.4654 0.1283 17567TIP3 H2 9276 9.711 6.744 2.709 -0.4550 0.6149 0.1900 17568TIP3 OH2 9277 9.252 8.880 8.966 -0.5036 0.5955 -0.2644 17568TIP3 H1 9278 9.297 8.795 8.966 -2.0658 -0.2837 -1.4471 17568TIP3 H2 9279 9.282 8.922 8.885 0.2306 1.1938 0.2962 17569TIP3 OH2 9280 2.406 6.565 1.297 0.4348 -0.4680 0.1982 17569TIP3 H1 9281 2.381 6.526 1.213 -0.0068 -2.5147 1.2155 17569TIP3 H2 9282 2.327 6.610 1.326 0.0542 -1.1704 0.2718 17570TIP3 OH2 9283 0.480 10.276 10.567 -0.1545 0.0960 -0.1759 17570TIP3 H1 9284 0.421 10.321 10.627 -0.6426 -1.5309 0.6311 17570TIP3 H2 9285 0.551 10.244 10.623 -0.2037 -0.7655 -0.5913 17571TIP3 OH2 9286 9.944 0.497 2.679 0.2162 -0.3432 -0.5078 17571TIP3 H1 9287 9.923 0.404 2.679 -0.0772 -0.3212 1.3516 17571TIP3 H2 9288 10.037 0.502 2.698 0.7338 -0.2865 -2.8777 17572TIP3 OH2 9289 1.481 9.688 10.488 -0.5807 -0.5718 0.3671 17572TIP3 H1 9290 1.425 9.613 10.469 -2.3965 0.7110 0.3532 17572TIP3 H2 9291 1.515 9.671 10.575 0.4002 -2.1696 -0.2841 17573TIP3 OH2 9292 5.421 11.175 4.532 0.2698 0.0519 -0.4958 17573TIP3 H1 9293 5.447 11.131 4.613 -0.2779 -0.0697 -0.3871 17573TIP3 H2 9294 5.468 11.258 4.535 2.1305 -0.9158 -1.1916 17574TIP3 OH2 9295 7.182 5.387 3.957 0.1355 0.0877 -0.1275 17574TIP3 H1 9296 7.162 5.335 3.879 -0.1824 1.8794 -1.3193 17574TIP3 H2 9297 7.275 5.408 3.949 -0.1013 1.0341 -0.5381 17575TIP3 OH2 9298 7.792 10.397 2.207 -0.1219 0.0778 0.2962 17575TIP3 H1 9299 7.807 10.359 2.121 -0.6211 0.3574 0.0849 17575TIP3 H2 9300 7.879 10.426 2.236 0.4050 -1.7884 0.7449 17576TIP3 OH2 9301 11.217 7.012 11.027 0.0272 -0.2662 -0.5549 17576TIP3 H1 9302 11.207 6.985 10.936 0.9047 -1.7442 -0.2537 17576TIP3 H2 9303 11.288 6.957 11.060 -0.0745 0.4559 0.9462 17577TIP3 OH2 9304 0.159 7.745 10.857 0.4463 0.0560 -0.0500 17577TIP3 H1 9305 0.114 7.712 10.779 1.8387 0.3926 -1.0263 17577TIP3 H2 9306 0.156 7.840 10.848 -2.6172 0.3176 2.2181 17578TIP3 OH2 9307 1.125 8.373 2.105 -0.0091 0.0721 -0.6491 17578TIP3 H1 9308 1.090 8.318 2.175 -0.0786 -0.1024 -0.8170 17578TIP3 H2 9309 1.050 8.388 2.047 0.7210 -2.6060 -2.5012 17579TIP3 OH2 9310 9.345 11.514 3.957 -0.3118 0.2328 -0.3578 17579TIP3 H1 9311 9.325 11.429 3.996 0.4533 -0.2940 -1.0560 17579TIP3 H2 9312 9.440 11.512 3.943 -0.0881 1.6880 0.7216 17580TIP3 OH2 9313 9.074 3.028 10.096 0.0001 -0.5138 -0.1145 17580TIP3 H1 9314 9.118 3.104 10.135 3.2021 -3.5623 3.0556 17580TIP3 H2 9315 9.004 3.008 10.158 -1.6336 0.4296 -1.5904 17581TIP3 OH2 9316 3.758 0.090 3.318 -0.8295 0.4695 0.4702 17581TIP3 H1 9317 3.811 0.144 3.259 -0.7236 -0.5261 -0.3836 17581TIP3 H2 9318 3.767 0.001 3.283 -1.2722 -0.0492 1.6405 17582TIP3 OH2 9319 2.483 2.270 9.976 -0.2965 0.8239 0.1633 17582TIP3 H1 9320 2.422 2.213 9.930 -0.8385 0.3314 1.4293 17582TIP3 H2 9321 2.545 2.211 10.018 1.0058 1.3171 -1.0088 17583TIP3 OH2 9322 8.200 10.477 0.062 0.1388 0.3372 0.1355 17583TIP3 H1 9323 8.264 10.547 0.076 -0.0197 0.4381 0.3774 17583TIP3 H2 9324 8.238 10.422 -0.006 0.1739 0.7714 -0.2010 17584TIP3 OH2 9325 7.497 8.543 1.196 -0.4088 0.7389 -0.1663 17584TIP3 H1 9326 7.576 8.495 1.175 -0.8132 -1.0999 2.1180 17584TIP3 H2 9327 7.501 8.621 1.140 2.9018 0.6609 -0.2500 17585TIP3 OH2 9328 4.031 8.210 2.045 0.4778 -0.4858 -0.0266 17585TIP3 H1 9329 4.126 8.214 2.046 0.4537 0.0515 0.3828 17585TIP3 H2 9330 4.006 8.201 2.137 0.0769 0.8914 0.0212 17586TIP3 OH2 9331 7.078 1.830 0.900 -0.1122 0.1497 0.4647 17586TIP3 H1 9332 7.097 1.899 0.964 0.4794 1.2197 -0.7962 17586TIP3 H2 9333 7.062 1.752 0.952 3.2790 0.2207 1.8971 17587TIP3 OH2 9334 8.461 1.445 2.732 -0.3399 -0.4651 -0.3830 17587TIP3 H1 9335 8.507 1.526 2.756 1.6743 -0.9814 -2.1942 17587TIP3 H2 9336 8.402 1.471 2.661 -0.1839 -0.4539 -0.5101 17588TIP3 OH2 9337 3.001 3.578 13.111 -0.6453 0.2847 0.0086 17588TIP3 H1 9338 3.040 3.492 13.093 0.3871 0.2990 1.9806 17588TIP3 H2 9339 3.075 3.638 13.116 -1.1765 0.8953 0.7874 17589TIP3 OH2 9340 7.517 0.351 10.545 -0.0444 0.0206 -0.3582 17589TIP3 H1 9341 7.477 0.434 10.518 -0.7340 -0.6418 -1.4359 17589TIP3 H2 9342 7.604 0.352 10.504 -0.1687 0.0677 -0.6189 17590TIP3 OH2 9343 4.576 10.480 3.423 -0.3637 -0.2076 -0.3173 17590TIP3 H1 9344 4.558 10.450 3.334 -1.6908 0.3035 -0.2488 17590TIP3 H2 9345 4.634 10.555 3.411 -0.1387 -0.4383 -0.7151 17591TIP3 OH2 9346 4.324 10.068 2.684 0.2179 0.7641 -0.2635 17591TIP3 H1 9347 4.281 10.085 2.768 1.3332 0.9676 0.2887 17591TIP3 H2 9348 4.262 10.016 2.635 -0.4392 0.6109 0.7120 17592TIP3 OH2 9349 2.776 1.374 4.702 -0.0567 0.4787 0.1627 17592TIP3 H1 9350 2.851 1.354 4.758 -0.1271 0.0359 0.1058 17592TIP3 H2 9351 2.710 1.410 4.762 0.7868 2.4711 -0.0434 17593TIP3 OH2 9352 9.786 1.625 11.230 0.5570 1.0412 0.3023 17593TIP3 H1 9353 9.713 1.681 11.205 2.2197 3.3483 0.2952 17593TIP3 H2 9354 9.856 1.646 11.168 0.7980 -2.3382 -0.7958 17594TIP3 OH2 9355 11.209 6.432 12.877 -0.5999 0.1961 0.5942 17594TIP3 H1 9356 11.228 6.352 12.829 0.5869 0.1345 1.1186 17594TIP3 H2 9357 11.211 6.502 12.812 0.3373 0.0342 0.4421 17595TIP3 OH2 9358 2.509 2.027 12.262 0.8160 -0.3768 -0.3238 17595TIP3 H1 9359 2.434 2.055 12.210 -0.4805 -0.9426 1.1663 17595TIP3 H2 9360 2.521 2.097 12.326 2.1418 0.1230 -1.0774 17596TIP3 OH2 9361 2.577 3.408 9.452 0.4349 0.1746 -0.4540 17596TIP3 H1 9362 2.576 3.491 9.499 0.9167 0.4298 -0.8969 17596TIP3 H2 9363 2.572 3.342 9.521 0.3751 0.5611 -0.0836 17597TIP3 OH2 9364 2.308 0.231 11.193 -0.5841 0.0565 0.5340 17597TIP3 H1 9365 2.266 0.235 11.279 -0.3995 3.9311 0.6338 17597TIP3 H2 9366 2.400 0.211 11.213 -0.5935 0.6548 1.2314 17598TIP3 OH2 9367 2.739 7.701 12.269 -0.2304 -0.4648 -0.0307 17598TIP3 H1 9368 2.709 7.786 12.237 -1.0348 -0.6181 0.3016 17598TIP3 H2 9369 2.808 7.722 12.332 1.1633 -0.1445 -1.5588 17599TIP3 OH2 9370 4.285 4.623 13.503 -0.5968 -0.0755 -0.0302 17599TIP3 H1 9371 4.328 4.674 13.573 1.2985 0.3903 -1.4452 17599TIP3 H2 9372 4.278 4.535 13.539 -0.0347 0.2421 0.9155 17600TIP3 OH2 9373 7.659 4.245 0.112 0.1443 0.0276 -0.0779 17600TIP3 H1 9374 7.718 4.170 0.098 0.0555 0.1672 -1.3542 17600TIP3 H2 9375 7.588 4.231 0.049 0.8958 1.9436 -1.4465 17601TIP3 OH2 9376 10.959 6.192 1.375 0.0443 0.4735 -0.0399 17601TIP3 H1 9377 10.889 6.151 1.324 0.7728 -1.4195 0.4171 17601TIP3 H2 9378 10.945 6.159 1.464 0.5642 1.3756 0.3816 17602TIP3 OH2 9379 6.304 10.344 3.001 -0.3407 0.1397 0.1790 17602TIP3 H1 9380 6.349 10.274 2.953 -0.8000 -0.9788 1.2917 17602TIP3 H2 9381 6.373 10.386 3.052 -0.0683 0.4543 -0.4459 17603TIP3 OH2 9382 5.232 6.730 9.396 0.5336 0.1735 -0.1768 17603TIP3 H1 9383 5.207 6.747 9.306 0.5097 -2.3048 -0.6943 17603TIP3 H2 9384 5.304 6.667 9.391 0.7865 0.2552 1.5265 17604TIP3 OH2 9385 2.893 6.948 12.538 -0.7066 -0.3281 -0.1622 17604TIP3 H1 9386 2.871 6.998 12.617 0.1022 0.5442 -0.4599 17604TIP3 H2 9387 2.830 6.977 12.472 1.0871 2.1025 -0.9911 17605TIP3 OH2 9388 5.941 9.743 11.726 -0.4829 0.7418 0.6415 17605TIP3 H1 9389 6.017 9.688 11.746 -0.9026 0.3600 1.2569 17605TIP3 H2 9390 5.894 9.748 11.809 -2.4516 -1.1084 -0.2433 17606TIP3 OH2 9391 8.903 0.543 4.458 0.1579 0.2134 -0.3490 17606TIP3 H1 9392 8.920 0.524 4.550 0.7803 -1.2832 -0.7389 17606TIP3 H2 9393 8.818 0.501 4.441 1.2416 -1.8396 -1.0586 17607TIP3 OH2 9394 3.572 4.352 0.796 -0.1841 0.2330 0.3663 17607TIP3 H1 9395 3.486 4.385 0.769 -0.3892 -0.5852 -0.0014 17607TIP3 H2 9396 3.618 4.333 0.713 0.5846 1.2253 0.5417 17608TIP3 OH2 9397 4.175 1.162 2.383 0.8516 -0.3102 -0.0621 17608TIP3 H1 9398 4.149 1.132 2.296 0.2426 0.6296 -0.2166 17608TIP3 H2 9399 4.145 1.092 2.442 0.5065 -0.5596 -0.5237 17609TIP3 OH2 9400 9.087 9.656 2.041 0.2722 0.4997 0.8748 17609TIP3 H1 9401 8.996 9.630 2.028 -0.4100 2.9019 0.3235 17609TIP3 H2 9402 9.120 9.672 1.952 2.2117 -2.9978 0.7676 17610TIP3 OH2 9403 1.698 5.511 2.393 0.2573 -0.1104 0.0040 17610TIP3 H1 9404 1.725 5.436 2.340 0.9315 0.2866 -0.2297 17610TIP3 H2 9405 1.618 5.542 2.351 0.2094 -0.4389 -0.1550 17611TIP3 OH2 9406 2.664 9.080 12.970 0.0518 -0.3266 -0.5294 17611TIP3 H1 9407 2.675 9.175 12.969 0.8668 -0.4097 -1.4944 17611TIP3 H2 9408 2.642 9.059 13.061 -2.6071 1.0202 -0.7741 17612TIP3 OH2 9409 2.559 1.015 1.891 -0.6448 -0.1693 0.1142 17612TIP3 H1 9410 2.614 1.044 1.964 -2.5335 1.4894 0.9748 17612TIP3 H2 9411 2.618 1.010 1.816 1.3844 -2.0004 1.7030 17613TIP3 OH2 9412 3.283 9.256 2.308 -0.4232 -0.3478 0.2892 17613TIP3 H1 9413 3.331 9.339 2.306 -1.0440 0.0700 1.6760 17613TIP3 H2 9414 3.198 9.278 2.345 0.0707 -1.9176 2.5754 17614TIP3 OH2 9415 9.821 0.205 10.678 0.2237 -0.2841 -0.2156 17614TIP3 H1 9416 9.826 0.169 10.767 -0.8099 -1.6253 -0.6730 17614TIP3 H2 9417 9.756 0.151 10.633 -0.7872 1.6472 -1.2117 17615TIP3 OH2 9418 6.080 2.180 3.691 -0.3233 0.4584 0.1507 17615TIP3 H1 9419 6.119 2.095 3.713 1.7724 1.3378 0.0622 17615TIP3 H2 9420 6.044 2.168 3.603 0.1561 -0.2659 0.0426 17616TIP3 OH2 9421 0.848 10.614 12.067 -0.2345 -0.9479 0.0561 17616TIP3 H1 9422 0.820 10.685 12.008 0.9197 1.1062 1.8235 17616TIP3 H2 9423 0.769 10.561 12.080 -1.2100 0.1354 -1.1640 17617TIP3 OH2 9424 4.256 9.978 12.339 0.3373 -0.5175 0.4579 17617TIP3 H1 9425 4.180 9.939 12.296 -0.8255 0.9068 1.1447 17617TIP3 H2 9426 4.294 10.037 12.273 -1.1633 1.3004 1.1368 17618TIP3 OH2 9427 3.727 11.117 9.723 -0.0292 0.3325 -0.0465 17618TIP3 H1 9428 3.763 11.155 9.643 0.0069 0.6668 0.1281 17618TIP3 H2 9429 3.737 11.022 9.711 -2.2678 0.2209 -1.5110 17619TIP3 OH2 9430 4.024 2.121 12.767 -0.2786 0.2470 0.1536 17619TIP3 H1 9431 4.087 2.063 12.724 -1.5681 0.0413 -1.5790 17619TIP3 H2 9432 4.011 2.083 12.853 -1.0692 -2.0815 -0.9079 17620TIP3 OH2 9433 11.173 1.452 13.549 0.1266 -0.1981 0.1102 17620TIP3 H1 9434 11.237 1.405 13.602 1.5717 -0.8631 -2.0795 17620TIP3 H2 9435 11.169 1.539 13.588 0.9698 -0.7191 1.4224 17621TIP3 OH2 9436 1.700 1.800 1.385 -0.1451 0.4256 0.0625 17621TIP3 H1 9437 1.618 1.793 1.435 -0.1330 0.7060 0.1237 17621TIP3 H2 9438 1.769 1.791 1.451 -0.0695 -2.2395 -0.2689 17622TIP3 OH2 9439 8.266 3.005 12.053 0.4903 0.1862 0.0216 17622TIP3 H1 9440 8.273 3.100 12.043 1.0548 0.1767 0.3014 17622TIP3 H2 9441 8.356 2.974 12.061 0.2656 -0.2059 1.3603 17623TIP3 OH2 9442 9.598 5.488 0.964 0.1620 0.0910 -0.1665 17623TIP3 H1 9443 9.515 5.482 1.011 -0.1323 -0.2945 -0.7185 17623TIP3 H2 9444 9.596 5.572 0.920 -0.5166 -0.4590 -1.2271 17624TIP3 OH2 9445 1.353 1.273 3.332 -0.2497 -0.1845 -0.5778 17624TIP3 H1 9446 1.258 1.266 3.319 -0.2702 1.0517 -1.2716 17624TIP3 H2 9447 1.386 1.303 3.248 1.0062 -2.2677 -0.8981 17625TIP3 OH2 9448 7.629 5.195 1.906 0.0924 0.0526 -0.1028 17625TIP3 H1 9449 7.692 5.146 1.854 -0.4618 0.7457 -1.4728 17625TIP3 H2 9450 7.545 5.180 1.863 -0.9239 -1.6824 2.2580 17626TIP3 OH2 9451 0.808 3.453 4.719 -0.0575 0.0289 0.2429 17626TIP3 H1 9452 0.779 3.383 4.779 -0.3137 1.6164 2.0719 17626TIP3 H2 9453 0.903 3.444 4.715 -0.1397 -0.7781 -0.0034 17627TIP3 OH2 9454 9.278 3.010 1.506 -0.2640 -0.0933 0.1672 17627TIP3 H1 9455 9.254 2.946 1.439 -1.6176 0.5029 0.0507 17627TIP3 H2 9456 9.200 3.017 1.561 0.0302 1.0827 0.4700 17628TIP3 OH2 9457 10.582 11.571 5.026 -0.2351 0.3202 -0.5510 17628TIP3 H1 9458 10.662 11.572 5.079 -1.8832 -0.3537 2.1122 17628TIP3 H2 9459 10.527 11.504 5.067 -1.9490 0.3201 -2.6875 17629TIP3 OH2 9460 8.939 3.181 2.995 -0.2836 -0.1512 0.2478 17629TIP3 H1 9461 8.961 3.273 3.011 1.6434 -0.4644 -0.3917 17629TIP3 H2 9462 8.887 3.182 2.914 0.1087 0.3504 -0.0035 17630TIP3 OH2 9463 9.812 7.646 1.497 -0.3790 -0.2562 0.0350 17630TIP3 H1 9464 9.811 7.638 1.402 0.5449 -1.7609 0.1188 17630TIP3 H2 9465 9.905 7.654 1.519 -0.6327 0.8381 0.7746 17631TIP3 OH2 9466 5.938 2.070 9.858 -0.5316 -0.2444 -0.3401 17631TIP3 H1 9467 5.953 2.082 9.764 -1.3099 -0.8700 -0.5582 17631TIP3 H2 9468 5.945 1.975 9.871 2.1056 0.0183 0.7051 17632TIP3 OH2 9469 4.902 7.822 3.091 -0.2361 0.9352 -0.6621 17632TIP3 H1 9470 4.991 7.808 3.121 -1.2578 -2.7360 1.2109 17632TIP3 H2 9471 4.866 7.888 3.151 0.6706 1.0529 -0.2393 17633TIP3 OH2 9472 9.610 9.564 13.234 0.0122 -0.0001 0.0386 17633TIP3 H1 9473 9.663 9.617 13.293 0.0301 -0.0433 0.0615 17633TIP3 H2 9474 9.575 9.494 13.290 -3.8406 2.5196 1.1780 17634TIP3 OH2 9475 3.426 7.903 4.939 -0.3095 -0.0312 0.2146 17634TIP3 H1 9476 3.482 7.957 4.993 -1.8181 -1.0070 2.9521 17634TIP3 H2 9477 3.374 7.965 4.888 0.5407 0.9687 0.5476 17635TIP3 OH2 9478 0.547 4.053 2.325 0.3157 -0.0386 -0.2666 17635TIP3 H1 9479 0.609 3.984 2.350 0.3130 -0.2377 -0.8026 17635TIP3 H2 9480 0.475 4.007 2.283 0.1790 0.2661 -0.3677 17636TIP3 OH2 9481 5.435 3.259 3.214 1.0621 -0.5184 0.2916 17636TIP3 H1 9482 5.497 3.192 3.185 0.2435 -1.1862 0.0255 17636TIP3 H2 9483 5.350 3.217 3.207 0.4710 0.7328 -0.4099 17637TIP3 OH2 9484 1.690 10.528 13.086 0.0582 0.4047 -0.7738 17637TIP3 H1 9485 1.784 10.546 13.076 0.5956 -0.7479 1.5652 17637TIP3 H2 9486 1.666 10.570 13.169 -0.6997 -1.9806 0.3041 17638TIP3 OH2 9487 2.003 8.375 12.233 0.9645 0.1191 -0.1267 17638TIP3 H1 9488 1.917 8.339 12.257 1.8501 -2.0470 0.0486 17638TIP3 H2 9489 2.030 8.424 12.311 -0.1429 0.9284 -0.2266 17639TIP3 OH2 9490 9.045 7.332 10.033 0.4517 -0.0423 -0.1680 17639TIP3 H1 9491 9.044 7.369 9.945 0.6176 -0.6990 -0.4582 17639TIP3 H2 9492 9.001 7.396 10.088 -0.8848 -0.2412 -0.9805 17640TIP3 OH2 9493 8.827 6.020 8.948 -0.2405 -0.0826 -0.4931 17640TIP3 H1 9494 8.892 6.072 8.900 0.1758 0.4466 0.6166 17640TIP3 H2 9495 8.876 5.982 9.021 -1.2329 0.5859 0.5476 17641TIP3 OH2 9496 3.258 11.436 1.014 -0.8251 0.0995 -0.1161 17641TIP3 H1 9497 3.308 11.366 0.973 -2.9266 -0.4587 -1.8950 17641TIP3 H2 9498 3.246 11.501 0.945 -1.0499 1.0318 0.7789 17642TIP3 OH2 9499 4.209 11.015 0.927 0.6179 -0.0200 0.1758 17642TIP3 H1 9500 4.132 10.986 0.878 0.5132 0.2170 0.1985 17642TIP3 H2 9501 4.253 11.076 0.868 0.7045 -0.0351 0.2250 17643TIP3 OH2 9502 3.245 5.186 9.232 0.2029 0.1157 0.1793 17643TIP3 H1 9503 3.226 5.112 9.291 1.1744 0.6361 1.1748 17643TIP3 H2 9504 3.243 5.263 9.289 0.1199 0.7590 -0.6779 17644TIP3 OH2 9505 3.610 4.334 3.858 -0.3584 -0.0778 0.5574 17644TIP3 H1 9506 3.604 4.310 3.951 0.3213 0.7603 0.8282 17644TIP3 H2 9507 3.535 4.391 3.843 0.2335 0.8170 0.9273 17645TIP3 OH2 9508 8.311 3.927 3.660 0.2444 0.4009 0.0621 17645TIP3 H1 9509 8.320 3.972 3.744 0.0657 0.6604 -0.0566 17645TIP3 H2 9510 8.239 3.972 3.616 0.2931 0.2238 -0.2027 17646TIP3 OH2 9511 7.217 2.145 12.982 0.4518 1.0201 0.4055 17646TIP3 H1 9512 7.295 2.193 12.956 0.4508 0.8916 0.1571 17646TIP3 H2 9513 7.144 2.197 12.950 0.4688 -0.3705 -2.1789 17647TIP3 OH2 9514 6.434 11.347 4.560 0.1667 -0.2778 -0.4082 17647TIP3 H1 9515 6.359 11.381 4.511 0.7005 -0.2613 -1.2367 17647TIP3 H2 9516 6.408 11.259 4.586 -0.5952 0.1586 0.3383 17648TIP3 OH2 9517 0.478 4.010 0.569 0.2166 0.7611 0.4539 17648TIP3 H1 9518 0.470 3.940 0.504 0.3670 1.2548 -0.1098 17648TIP3 H2 9519 0.388 4.028 0.596 0.2711 -0.6167 1.6771 17649TIP3 OH2 9520 8.028 6.597 10.254 -0.0766 0.4909 -0.1958 17649TIP3 H1 9521 8.038 6.594 10.349 1.4274 0.3240 -0.3334 17649TIP3 H2 9522 8.081 6.524 10.222 -0.5172 0.5853 -1.1712 17650TIP3 OH2 9523 5.883 3.108 13.434 -0.0178 -0.0569 -0.1219 17650TIP3 H1 9524 5.836 3.188 13.456 -2.8428 -1.6184 -0.0454 17650TIP3 H2 9525 5.849 3.042 13.495 2.5093 -1.2958 0.0974 17651TIP3 OH2 9526 8.066 0.864 11.551 -0.0468 0.5486 0.2938 17651TIP3 H1 9527 7.971 0.874 11.553 -0.2264 -0.9720 0.7528 17651TIP3 H2 9528 8.088 0.857 11.459 -0.6809 -1.3980 0.2609 17652TIP3 OH2 9529 5.623 8.218 2.293 -0.1051 0.1027 -0.3726 17652TIP3 H1 9530 5.568 8.156 2.244 -1.1506 1.6069 -1.2103 17652TIP3 H2 9531 5.674 8.262 2.225 1.8546 -0.9393 0.3599 17653TIP3 OH2 9532 5.208 1.149 2.080 0.1944 -0.1184 -0.0559 17653TIP3 H1 9533 5.142 1.176 2.144 -0.3041 -1.2394 -0.0718 17653TIP3 H2 9534 5.289 1.189 2.111 0.0979 -1.1388 1.6696 17654TIP3 OH2 9535 2.359 0.471 9.660 -0.0892 0.2310 -0.4459 17654TIP3 H1 9536 2.354 0.499 9.568 -0.7404 -3.3059 -1.6426 17654TIP3 H2 9537 2.415 0.394 9.658 1.0104 0.8614 2.4252 17655TIP3 OH2 9538 8.350 10.477 10.505 -0.0025 -0.1062 0.2969 17655TIP3 H1 9539 8.279 10.453 10.446 0.3110 1.0079 -0.5610 17655TIP3 H2 9540 8.332 10.567 10.529 0.4928 -0.1891 1.0142 17656TIP3 OH2 9541 6.639 7.690 12.450 0.3311 0.2362 0.2321 17656TIP3 H1 9542 6.608 7.726 12.367 0.3978 0.2685 0.2207 17656TIP3 H2 9543 6.683 7.609 12.425 -3.1102 -1.9315 0.6085 17657TIP3 OH2 9544 4.056 10.308 11.635 0.6522 0.1286 0.2902 17657TIP3 H1 9545 4.081 10.357 11.557 -0.4958 0.7697 0.2992 17657TIP3 H2 9546 4.050 10.217 11.605 -1.6483 0.5907 -0.9023 17658TIP3 OH2 9547 9.008 1.599 0.290 -0.2835 -0.0160 -0.7606 17658TIP3 H1 9548 8.946 1.637 0.228 -0.3063 1.0710 -0.0911 17658TIP3 H2 9549 9.078 1.565 0.235 -1.8571 -2.1334 -1.6169 17659TIP3 OH2 9550 8.029 1.160 3.841 0.1958 -0.2884 -0.0195 17659TIP3 H1 9551 7.968 1.124 3.777 0.3222 -0.4186 -0.0676 17659TIP3 H2 9552 8.006 1.253 3.846 -0.6430 -0.5129 0.6730 17660TIP3 OH2 9553 4.214 4.683 10.328 -0.0432 -0.4510 0.1282 17660TIP3 H1 9554 4.229 4.630 10.406 2.0131 -0.3364 -0.1237 17660TIP3 H2 9555 4.296 4.732 10.317 -1.2834 1.6006 -0.5448 17661TIP3 OH2 9556 5.409 0.583 12.568 -0.0429 0.3841 -0.7031 17661TIP3 H1 9557 5.368 0.668 12.585 -1.1279 -0.2401 -0.0724 17661TIP3 H2 9558 5.337 0.527 12.540 -0.0592 -1.2434 2.2117 17662TIP3 OH2 9559 3.225 3.389 11.894 0.3598 -0.1325 -0.1759 17662TIP3 H1 9560 3.221 3.326 11.966 0.8322 0.2937 0.2264 17662TIP3 H2 9561 3.314 3.380 11.860 -0.1849 -1.1275 -1.4368 17663TIP3 OH2 9562 5.049 2.219 4.509 0.2188 -0.5170 0.1223 17663TIP3 H1 9563 5.129 2.243 4.463 -0.2708 0.5248 -0.2220 17663TIP3 H2 9564 5.078 2.183 4.593 1.0604 -0.9183 -0.3319 17664TIP3 OH2 9565 10.937 4.505 11.673 0.5116 0.0397 -0.0356 17664TIP3 H1 9566 10.883 4.471 11.601 -1.3816 -0.3481 1.4708 17664TIP3 H2 9567 10.938 4.434 11.737 -0.7821 1.5722 1.7931 17665TIP3 OH2 9568 4.680 2.658 2.485 0.2168 -0.3836 0.0950 17665TIP3 H1 9569 4.754 2.603 2.509 0.2169 -0.9081 -1.0516 17665TIP3 H2 9570 4.660 2.708 2.565 1.0765 -1.0516 0.7441 17666TIP3 OH2 9571 3.895 10.652 11.625 0.7373 -0.8884 -0.3139 17666TIP3 H1 9572 3.990 10.646 11.624 0.6849 -1.8606 -0.3854 17666TIP3 H2 9573 3.869 10.623 11.712 0.4352 -2.1686 -0.8078 17667TIP3 OH2 9574 8.976 2.461 9.117 -0.0686 -0.0454 0.5225 17667TIP3 H1 9575 9.000 2.370 9.098 -0.1011 -0.1785 1.1007 17667TIP3 H2 9576 8.890 2.472 9.076 0.4269 0.0695 -0.5179 17668TIP3 OH2 9577 7.040 6.828 2.464 0.0830 -0.4272 -0.1366 17668TIP3 H1 9578 7.026 6.861 2.375 -0.8814 -0.1978 0.0857 17668TIP3 H2 9579 7.124 6.865 2.490 0.2470 -0.2725 -0.8535 17669TIP3 OH2 9580 4.761 5.668 1.236 0.2608 0.4876 0.3491 17669TIP3 H1 9581 4.813 5.589 1.246 -0.6748 0.0544 2.1423 17669TIP3 H2 9582 4.820 5.739 1.261 0.3786 0.1238 1.1154 17670TIP3 OH2 9583 5.935 11.551 1.908 0.1432 -0.2945 -0.5383 17670TIP3 H1 9584 5.928 11.617 1.839 -0.5211 -0.2768 -0.4542 17670TIP3 H2 9585 5.894 11.473 1.870 1.5108 -0.8753 -0.8955 17671TIP3 OH2 9586 4.754 1.962 1.252 0.4323 -0.0830 -0.2984 17671TIP3 H1 9587 4.711 1.992 1.172 -1.0142 -0.1627 0.4126 17671TIP3 H2 9588 4.814 2.033 1.275 -0.7797 0.9648 -0.2526 17672TIP3 OH2 9589 0.119 6.592 3.273 -0.3492 0.1396 0.1527 17672TIP3 H1 9590 0.159 6.542 3.344 -1.7197 1.1298 1.6866 17672TIP3 H2 9591 0.093 6.674 3.313 -3.6006 -0.2906 -0.8049 17673TIP3 OH2 9592 6.812 1.639 8.397 0.1347 0.4155 0.1496 17673TIP3 H1 9593 6.756 1.682 8.332 0.2756 -0.5060 -0.6134 17673TIP3 H2 9594 6.806 1.694 8.475 -2.6099 -0.1242 0.4280 17674TIP3 OH2 9595 5.766 8.640 13.237 -0.4381 -0.2205 0.2667 17674TIP3 H1 9596 5.840 8.619 13.294 0.7542 0.3229 -1.0107 17674TIP3 H2 9597 5.807 8.672 13.156 -2.0921 2.1348 0.2737 17675TIP3 OH2 9598 4.877 3.960 0.518 -0.2477 0.0530 -0.5048 17675TIP3 H1 9599 4.958 3.911 0.531 0.2095 0.2731 -2.2703 17675TIP3 H2 9600 4.820 3.900 0.470 -1.4435 -0.3562 1.3197 17676TIP3 OH2 9601 0.773 6.700 3.090 -0.2949 0.2715 0.0242 17676TIP3 H1 9602 0.812 6.744 3.014 0.2083 0.9218 0.6478 17676TIP3 H2 9603 0.848 6.676 3.145 -0.6459 -0.3313 0.2451 17677TIP3 OH2 9604 1.281 1.782 0.853 -0.5012 0.1572 -0.3796 17677TIP3 H1 9605 1.316 1.870 0.835 0.3751 -0.3352 -1.1619 17677TIP3 H2 9606 1.287 1.774 0.948 -0.5663 0.9383 -0.2992 17678TIP3 OH2 9607 0.815 11.381 0.466 -0.1783 0.6886 -0.4833 17678TIP3 H1 9608 0.897 11.395 0.418 -0.0034 3.9851 0.5748 17678TIP3 H2 9609 0.747 11.417 0.410 -0.6382 0.0909 -0.3299 17679TIP3 OH2 9610 5.751 9.254 10.426 0.0710 -0.4131 0.0059 17679TIP3 H1 9611 5.820 9.316 10.402 1.4372 -0.5432 3.1417 17679TIP3 H2 9612 5.727 9.211 10.343 0.9730 2.3338 -1.8223 17680TIP3 OH2 9613 2.173 8.958 1.033 -0.1726 0.1176 0.1942 17680TIP3 H1 9614 2.082 8.959 1.061 -0.8962 -2.4261 -1.7423 17680TIP3 H2 9615 2.171 8.987 0.942 1.0642 0.6755 0.3185 17681TIP3 OH2 9616 5.415 6.689 10.168 -0.4173 0.1750 -0.0062 17681TIP3 H1 9617 5.395 6.617 10.108 1.3911 0.2622 -0.7755 17681TIP3 H2 9618 5.385 6.658 10.253 -0.4402 -1.1265 -0.4673 17682TIP3 OH2 9619 4.595 3.483 2.154 0.0851 0.1230 -0.0176 17682TIP3 H1 9620 4.657 3.427 2.200 2.1116 -0.0472 -2.7185 17682TIP3 H2 9621 4.558 3.427 2.086 -2.1888 0.5935 0.7340 17683TIP3 OH2 9622 5.307 0.636 13.083 -0.6802 0.2059 -0.4350 17683TIP3 H1 9623 5.252 0.710 13.058 -1.5377 0.4932 2.0618 17683TIP3 H2 9624 5.246 0.563 13.094 -0.9077 0.8144 3.5248 17684TIP3 OH2 9625 2.747 4.134 12.281 -0.1208 -0.5766 0.2095 17684TIP3 H1 9626 2.694 4.211 12.303 1.4068 0.3915 0.6828 17684TIP3 H2 9627 2.771 4.146 12.190 0.0740 -0.5186 0.2682 17685TIP3 OH2 9628 6.949 5.681 0.737 -0.4990 -0.4136 0.3796 17685TIP3 H1 9629 6.895 5.602 0.737 -1.6999 0.3875 -0.0441 17685TIP3 H2 9630 7.031 5.653 0.695 -1.2579 -1.2083 -0.6415 17686TIP3 OH2 9631 2.383 7.492 10.688 0.1625 0.0374 0.0945 17686TIP3 H1 9632 2.462 7.476 10.740 -1.1363 1.0995 2.5783 17686TIP3 H2 9633 2.335 7.558 10.738 -1.3548 0.9461 -2.3903 17687TIP3 OH2 9634 4.673 9.025 11.928 0.7418 0.6071 -0.9917 17687TIP3 H1 9635 4.647 8.991 12.014 0.5926 0.2593 -1.1706 17687TIP3 H2 9636 4.705 8.948 11.881 0.3364 0.7018 -1.4326 17688TIP3 OH2 9637 1.524 9.257 13.332 0.4488 0.3384 0.0103 17688TIP3 H1 9638 1.587 9.240 13.262 -0.1840 -1.1086 -0.2391 17688TIP3 H2 9639 1.578 9.263 13.411 1.3499 3.5018 -0.6972 17689TIP3 OH2 9640 2.763 3.061 1.507 0.4250 -0.0655 0.1388 17689TIP3 H1 9641 2.776 3.003 1.432 -0.0674 1.3745 -1.1257 17689TIP3 H2 9642 2.675 3.042 1.538 0.6952 -0.7880 0.4761 17690TIP3 OH2 9643 3.586 3.486 10.841 0.5134 0.0405 0.0564 17690TIP3 H1 9644 3.553 3.407 10.797 1.0928 0.1828 -0.6572 17690TIP3 H2 9645 3.679 3.469 10.854 0.4553 0.2252 0.7618 17691TIP3 OH2 9646 2.630 0.684 0.430 -0.3872 0.1686 0.1888 17691TIP3 H1 9647 2.715 0.722 0.406 1.0457 -2.5388 0.6286 17691TIP3 H2 9648 2.572 0.709 0.359 1.1293 0.9536 -0.8352 17692TIP3 OH2 9649 5.776 0.073 1.088 -0.2541 0.2876 0.4114 17692TIP3 H1 9650 5.723 0.055 1.010 0.1514 0.6556 0.0477 17692TIP3 H2 9651 5.809 -0.013 1.114 0.7212 0.3237 -0.6306 17693TIP3 OH2 9652 2.665 3.557 3.783 0.3043 -0.6231 0.4017 17693TIP3 H1 9653 2.669 3.644 3.743 0.3718 -0.8244 -0.0288 17693TIP3 H2 9654 2.617 3.571 3.865 1.8056 0.1408 1.2005 17694TIP3 OH2 9655 10.495 2.043 11.931 0.2658 0.4793 -0.0259 17694TIP3 H1 9656 10.575 2.081 11.896 0.8213 -0.9197 -0.3182 17694TIP3 H2 9657 10.474 1.972 11.871 -1.0372 0.6360 0.2197 17695TIP3 OH2 9658 6.826 7.528 13.596 -0.5393 1.0143 0.3439 17695TIP3 H1 9659 6.806 7.463 13.528 0.2120 1.7689 -0.6172 17695TIP3 H2 9660 6.915 7.508 13.623 -0.2285 1.7724 -0.1032 17696TIP3 OH2 9661 3.934 0.701 0.869 0.0303 -0.0585 0.2100 17696TIP3 H1 9662 4.022 0.697 0.908 1.2464 2.2840 -2.0464 17696TIP3 H2 9663 3.914 0.794 0.864 -1.9687 -0.4898 -0.7393 17697TIP3 OH2 9664 0.350 8.734 4.486 0.0039 0.1737 -0.5069 17697TIP3 H1 9665 0.418 8.737 4.419 0.1515 0.7428 -0.3373 17697TIP3 H2 9666 0.349 8.643 4.516 -0.4609 -0.2319 -1.6805 17698TIP3 OH2 9667 6.208 7.357 12.684 -0.4692 -0.4814 -0.1896 17698TIP3 H1 9668 6.155 7.425 12.726 0.4492 1.7179 -2.3352 17698TIP3 H2 9669 6.291 7.400 12.664 -0.8214 -1.2563 -4.1302 17699TIP3 OH2 9670 6.606 9.091 0.851 1.2810 -0.0649 -0.2501 17699TIP3 H1 9671 6.654 9.128 0.777 -0.3264 1.8425 -0.4022 17699TIP3 H2 9672 6.604 8.997 0.834 3.5614 -0.0340 -1.0224 17700TIP3 OH2 9673 5.009 7.682 12.939 -0.2787 -0.2310 0.3498 17700TIP3 H1 9674 4.944 7.752 12.925 -0.0717 0.3713 2.1265 17700TIP3 H2 9675 5.085 7.710 12.888 0.4787 1.8791 2.4520 17701TIP3 OH2 9676 9.708 3.351 10.818 0.6584 -0.6218 0.7011 17701TIP3 H1 9677 9.725 3.408 10.743 -1.6667 -1.4252 -0.5228 17701TIP3 H2 9678 9.670 3.409 10.884 -0.1272 -0.4379 0.0953 17702TIP3 OH2 9679 10.562 3.249 1.864 -0.4443 0.7610 0.2396 17702TIP3 H1 9680 10.576 3.227 1.772 0.8246 -0.8092 0.7574 17702TIP3 H2 9681 10.650 3.264 1.899 -0.6049 -1.4156 1.7918 17703TIP3 OH2 9682 1.677 8.856 9.109 0.4255 -0.1045 -0.2464 17703TIP3 H1 9683 1.625 8.831 9.186 1.0233 -0.2765 0.1021 17703TIP3 H2 9684 1.671 8.952 9.106 -0.6993 -0.1695 -0.7676 17704TIP3 OH2 9685 1.235 10.251 11.502 -0.0923 -0.1622 -0.4671 17704TIP3 H1 9686 1.321 10.242 11.542 0.0043 -0.9028 -0.8259 17704TIP3 H2 9687 1.173 10.243 11.574 0.1215 -0.0872 -0.2748 17705TIP3 OH2 9688 8.998 0.147 0.775 0.0146 0.0825 -0.0642 17705TIP3 H1 9689 8.953 0.113 0.853 0.3794 -0.8074 -0.2358 17705TIP3 H2 9690 9.076 0.092 0.766 0.4507 0.7654 -0.5389 17706TIP3 OH2 9691 6.346 7.955 8.922 -0.6588 -0.3827 0.1995 17706TIP3 H1 9692 6.384 7.936 8.836 1.1696 -0.8845 1.0593 17706TIP3 H2 9693 6.406 8.019 8.961 -1.9711 0.5390 0.7684 17707TIP3 OH2 9694 11.364 9.651 0.779 0.1741 -0.3992 0.0664 17707TIP3 H1 9695 11.351 9.670 0.872 -2.0603 -0.6636 -0.1389 17707TIP3 H2 9696 11.338 9.731 0.734 3.6305 0.6565 -0.3294 17708TIP3 OH2 9697 1.492 2.136 9.580 -0.3301 -0.0678 -0.4790 17708TIP3 H1 9698 1.570 2.111 9.630 -1.1165 -2.7868 -0.4461 17708TIP3 H2 9699 1.471 2.224 9.611 2.1106 0.3390 0.2445 17709TIP3 OH2 9700 4.080 9.568 4.332 0.2871 -0.1805 -0.3725 17709TIP3 H1 9701 4.076 9.513 4.410 -0.9107 0.2065 -0.1382 17709TIP3 H2 9702 4.157 9.537 4.284 0.1322 -1.4708 0.1870 17710TIP3 OH2 9703 10.924 5.002 9.108 -0.4183 0.3261 -0.1429 17710TIP3 H1 9704 10.993 5.062 9.080 -0.2843 0.2712 0.0679 17710TIP3 H2 9705 10.878 4.979 9.027 0.2743 -0.2190 -0.3864 17711TIP3 OH2 9706 3.807 5.476 0.443 0.1429 0.2545 -0.0383 17711TIP3 H1 9707 3.795 5.567 0.469 -1.7695 -0.1093 0.4647 17711TIP3 H2 9708 3.754 5.426 0.505 1.2343 -1.2273 -0.2403 17712TIP3 OH2 9709 0.753 0.225 9.648 -0.3219 0.1115 -0.0295 17712TIP3 H1 9710 0.677 0.282 9.642 -1.1106 -0.4652 3.0868 17712TIP3 H2 9711 0.729 0.157 9.711 2.1064 -1.1952 -0.3598 17713TIP3 OH2 9712 6.845 9.180 11.465 0.1996 0.0692 -0.3898 17713TIP3 H1 9713 6.930 9.211 11.432 0.4883 0.6711 0.8358 17713TIP3 H2 9714 6.811 9.125 11.396 0.9623 0.9402 -1.4988 17714TIP3 OH2 9715 6.528 1.203 3.852 0.1977 0.0318 -0.3507 17714TIP3 H1 9716 6.524 1.160 3.937 0.1199 0.4606 -0.1311 17714TIP3 H2 9717 6.501 1.293 3.870 1.6295 0.5236 -0.5677 17715TIP3 OH2 9718 4.447 6.191 12.356 -0.2252 -0.9658 0.1713 17715TIP3 H1 9719 4.354 6.214 12.355 -0.6454 -2.4231 1.4031 17715TIP3 H2 9720 4.462 6.146 12.273 -0.2990 0.3288 -0.5654 17716TIP3 OH2 9721 1.332 2.729 12.796 -0.7457 -0.3232 0.7415 17716TIP3 H1 9722 1.268 2.660 12.775 0.1716 -0.9894 0.0689 17716TIP3 H2 9723 1.417 2.689 12.780 -0.1968 1.0603 0.0558 17717TIP3 OH2 9724 8.675 3.667 13.081 0.6647 0.3744 0.0916 17717TIP3 H1 9725 8.707 3.651 13.170 0.7492 -0.8819 -0.1444 17717TIP3 H2 9726 8.753 3.660 13.026 0.4003 -0.2662 -0.2211 17718TIP3 OH2 9727 3.122 11.643 1.453 -0.2084 -0.3173 -0.6100 17718TIP3 H1 9728 3.105 11.555 1.486 -0.3927 -0.1895 -0.3620 17718TIP3 H2 9729 3.184 11.630 1.381 2.0851 -0.3972 1.2858 17719TIP3 OH2 9730 -0.011 0.061 10.644 0.0274 0.2243 0.4085 17719TIP3 H1 9731 -0.042 0.065 10.554 -0.5427 -1.4661 0.4858 17719TIP3 H2 9732 0.076 0.102 10.642 0.6529 -1.0631 -1.2223 17720TIP3 OH2 9733 4.944 11.523 8.880 0.3967 0.1851 -0.1963 17720TIP3 H1 9734 4.954 11.428 8.875 1.2515 0.3257 -2.8497 17720TIP3 H2 9735 5.017 11.558 8.830 1.0300 2.3757 2.0519 17721TIP3 OH2 9736 4.361 10.983 13.064 0.0001 -0.8900 0.4037 17721TIP3 H1 9737 4.368 11.002 12.971 -1.3229 -0.5384 0.3480 17721TIP3 H2 9738 4.279 10.934 13.072 -0.7249 0.4337 1.5504 17722TIP3 OH2 9739 4.082 2.737 13.484 0.4105 -0.2207 -0.4201 17722TIP3 H1 9740 4.067 2.714 13.392 -0.7193 0.5224 -0.4362 17722TIP3 H2 9741 4.131 2.819 13.481 2.6301 -1.4441 -0.3377 17723TIP3 OH2 9742 0.654 5.711 3.525 0.5067 0.5045 -0.1102 17723TIP3 H1 9743 0.602 5.774 3.475 0.8187 1.2079 0.4285 17723TIP3 H2 9744 0.618 5.626 3.502 -0.1862 0.9087 -0.5538 17724TIP3 OH2 9745 7.501 10.169 4.152 0.6562 0.9172 -0.4130 17724TIP3 H1 9746 7.522 10.180 4.245 -1.1789 0.2979 0.1295 17724TIP3 H2 9747 7.554 10.095 4.124 1.5701 1.3964 0.0044 17725TIP3 OH2 9748 10.204 2.180 9.414 0.1239 0.1722 0.4792 17725TIP3 H1 9749 10.221 2.246 9.481 -0.5383 0.2187 0.6015 17725TIP3 H2 9750 10.151 2.113 9.458 -1.0016 0.5883 -0.1920 17726TIP3 OH2 9751 10.429 2.260 11.357 -0.4844 -0.0189 -0.1806 17726TIP3 H1 9752 10.417 2.345 11.399 0.7475 -0.5128 1.2551 17726TIP3 H2 9753 10.342 2.221 11.356 -1.0464 1.1785 -0.7421 17727TIP3 OH2 9754 1.426 10.977 10.689 0.0432 0.4805 0.1512 17727TIP3 H1 9755 1.439 10.961 10.783 -0.1468 -1.1115 -0.0710 17727TIP3 H2 9756 1.513 11.000 10.657 0.5888 -1.1865 0.3305 17728TIP3 OH2 9757 8.998 8.968 12.295 0.6587 0.1576 -0.8431 17728TIP3 H1 9758 9.055 9.040 12.267 0.5243 1.4399 1.9060 17728TIP3 H2 9759 8.909 9.004 12.289 0.4818 -0.2644 -0.7727 17729TIP3 OH2 9760 7.780 3.223 10.391 -0.1783 -0.0041 -0.3329 17729TIP3 H1 9761 7.742 3.276 10.461 -0.5646 0.4937 -0.9165 17729TIP3 H2 9762 7.706 3.174 10.355 0.1862 -1.0334 0.2673 17730TIP3 OH2 9763 8.814 9.658 9.115 1.2349 -0.1475 -0.1119 17730TIP3 H1 9764 8.881 9.713 9.074 0.9203 -0.7390 -1.4685 17730TIP3 H2 9765 8.848 9.569 9.108 1.2491 -0.2595 1.1182 17731TIP3 OH2 9766 8.150 8.646 12.157 -0.1158 0.0227 0.3430 17731TIP3 H1 9767 8.212 8.624 12.087 1.9788 2.9924 1.0813 17731TIP3 H2 9768 8.065 8.651 12.113 0.7314 -0.5501 -1.4668 17732TIP3 OH2 9769 9.897 6.563 11.144 0.2641 0.6132 -0.2792 17732TIP3 H1 9770 9.941 6.502 11.203 0.8456 -0.7299 -2.0129 17732TIP3 H2 9771 9.963 6.587 11.080 -0.7095 0.9704 -1.1876 17733TIP3 OH2 9772 3.551 5.735 11.888 0.6898 0.2896 0.2568 17733TIP3 H1 9773 3.632 5.696 11.854 0.3820 -0.9672 0.8876 17733TIP3 H2 9774 3.524 5.675 11.957 -1.9361 -0.5480 -1.3683 17734TIP3 OH2 9775 7.850 1.026 3.684 -0.2380 0.0238 0.4182 17734TIP3 H1 9776 7.781 1.037 3.619 -0.1273 0.3783 0.3576 17734TIP3 H2 9777 7.914 0.969 3.641 0.0995 0.7035 0.0020 17735TIP3 OH2 9778 4.424 4.807 0.615 0.3495 -0.4821 0.7694 17735TIP3 H1 9779 4.433 4.888 0.564 -0.3541 -0.2616 0.9741 17735TIP3 H2 9780 4.456 4.830 0.702 -0.3275 -0.2663 0.9678 17736TIP3 OH2 9781 4.911 2.680 5.091 -0.0332 -0.3002 -0.1587 17736TIP3 H1 9782 4.968 2.741 5.044 -0.2611 -1.6123 -2.2815 17736TIP3 H2 9783 4.825 2.722 5.090 0.3250 0.4797 0.6908 17737TIP3 OH2 9784 6.153 11.516 1.270 0.3648 0.2643 0.8678 17737TIP3 H1 9785 6.147 11.612 1.279 0.5059 0.5986 -1.7575 17737TIP3 H2 9786 6.069 11.491 1.231 2.1415 0.1910 -3.5155 17738TIP3 OH2 9787 9.560 11.580 2.188 -0.8544 -0.1782 0.3972 17738TIP3 H1 9788 9.487 11.642 2.190 0.7624 2.0041 -2.1522 17738TIP3 H2 9789 9.563 11.548 2.098 0.2152 -1.6397 0.9105 17739TIP3 OH2 9790 4.124 9.961 2.466 -0.1683 0.0928 -0.0051 17739TIP3 H1 9791 4.088 10.042 2.428 0.1870 0.1563 -0.2094 17739TIP3 H2 9792 4.202 9.943 2.415 0.9252 0.7637 1.3616 17740TIP3 OH2 9793 3.848 3.344 2.930 0.3570 -0.3360 -0.3547 17740TIP3 H1 9794 3.934 3.302 2.917 0.9105 0.1409 1.4866 17740TIP3 H2 9795 3.852 3.423 2.877 2.2730 1.2235 1.8882 17741TIP3 OH2 9796 6.720 1.883 1.051 -0.1608 0.2927 0.0449 17741TIP3 H1 9797 6.717 1.900 0.957 0.3516 0.9604 0.1396 17741TIP3 H2 9798 6.654 1.942 1.088 -0.3152 0.0790 0.1118 17742TIP3 OH2 9799 7.729 2.796 11.363 0.3175 0.6544 -0.3220 17742TIP3 H1 9800 7.633 2.803 11.361 0.4353 3.4181 -0.9913 17742TIP3 H2 9801 7.756 2.813 11.273 1.4475 0.5044 -0.0253 17743TIP3 OH2 9802 9.247 9.635 0.263 0.4113 0.0852 -0.1389 17743TIP3 H1 9803 9.333 9.615 0.300 0.6084 1.2285 0.0518 17743TIP3 H2 9804 9.225 9.720 0.300 -0.7960 -0.1856 -0.2112 17744TIP3 OH2 9805 10.644 1.058 3.209 0.0570 0.2829 -0.0664 17744TIP3 H1 9806 10.654 1.017 3.295 -1.1618 0.3600 0.1298 17744TIP3 H2 9807 10.732 1.088 3.186 0.4379 0.0586 1.0452 17745TIP3 OH2 9808 10.615 1.381 13.413 0.1595 0.3584 0.3165 17745TIP3 H1 9809 10.616 1.344 13.324 2.9847 0.4842 0.2160 17745TIP3 H2 9810 10.665 1.318 13.465 0.9960 1.7009 1.1772 17746TIP3 OH2 9811 4.897 0.743 1.016 -0.2745 0.1323 -0.6367 17746TIP3 H1 9812 4.924 0.657 0.985 0.1164 0.4012 -1.0487 17746TIP3 H2 9813 4.807 0.730 1.046 -0.3998 -0.3005 -1.1862 17747TIP3 OH2 9814 6.694 3.579 1.959 -0.3281 0.1653 0.4856 17747TIP3 H1 9815 6.752 3.505 1.974 -0.3161 0.2015 0.6266 17747TIP3 H2 9816 6.674 3.612 2.047 -0.1259 0.4878 0.4112 17748TIP3 OH2 9817 0.769 0.990 11.323 -0.3745 -0.1004 0.4582 17748TIP3 H1 9818 0.697 1.012 11.381 0.5229 0.3918 1.4208 17748TIP3 H2 9819 0.749 0.903 11.290 -1.1674 -0.1578 1.0861 17749TIP3 OH2 9820 6.103 4.517 1.822 0.4322 0.5240 0.3650 17749TIP3 H1 9821 6.128 4.448 1.761 0.5181 1.3350 -0.5474 17749TIP3 H2 9822 6.152 4.499 1.902 -0.9981 -1.5653 0.8355 17750TIP3 OH2 9823 2.390 6.189 9.646 0.1892 0.0045 0.5538 17750TIP3 H1 9824 2.461 6.127 9.657 -0.0263 0.0281 2.4591 17750TIP3 H2 9825 2.332 6.174 9.721 -2.0789 -0.3114 -1.1321 17751TIP3 OH2 9826 6.123 0.411 1.522 -0.3696 0.4883 -0.4517 17751TIP3 H1 9827 6.116 0.507 1.522 1.1223 0.6293 0.5092 17751TIP3 H2 9828 6.049 0.382 1.575 -0.8733 1.0996 -0.8096 17752TIP3 OH2 9829 8.731 11.464 11.778 0.4451 -0.3484 -0.4882 17752TIP3 H1 9830 8.806 11.512 11.744 1.2715 -1.1754 0.0992 17752TIP3 H2 9831 8.740 11.470 11.874 0.3371 -1.2933 -0.4108 17753TIP3 OH2 9832 7.358 0.961 13.547 0.7821 -0.2569 -0.1495 17753TIP3 H1 9833 7.342 0.882 13.494 1.7401 -0.5396 -0.0467 17753TIP3 H2 9834 7.449 0.951 13.576 1.5373 1.7193 -1.6002 17754TIP3 OH2 9835 3.216 4.509 12.294 0.0455 0.2280 0.0954 17754TIP3 H1 9836 3.201 4.415 12.302 -0.7507 0.4237 1.0279 17754TIP3 H2 9837 3.217 4.541 12.384 -0.7818 1.2677 -0.2451 17755TIP3 OH2 9838 3.656 8.600 3.371 -0.6219 0.3511 -1.1578 17755TIP3 H1 9839 3.686 8.686 3.400 -1.6538 1.1848 -2.4663 17755TIP3 H2 9840 3.728 8.567 3.317 -0.0142 0.1415 -0.2521 17756TIP3 OH2 9841 5.152 2.417 2.502 -1.0448 0.5815 0.5124 17756TIP3 H1 9842 5.130 2.338 2.551 -0.9083 0.4430 0.3464 17756TIP3 H2 9843 5.246 2.413 2.490 -0.9592 1.0459 0.9873 17757TIP3 OH2 9844 11.228 1.523 11.818 0.1191 0.3384 -0.2638 17757TIP3 H1 9845 11.263 1.447 11.864 0.6936 0.6577 -0.1620 17757TIP3 H2 9846 11.141 1.496 11.789 -0.5143 0.3004 1.5042 17758TIP3 OH2 9847 1.020 3.295 2.437 -0.0506 -0.3536 -0.1810 17758TIP3 H1 9848 1.006 3.207 2.401 -2.1604 -1.4553 2.9210 17758TIP3 H2 9849 1.097 3.285 2.494 1.0284 0.4256 -1.4590 17759TIP3 OH2 9850 7.969 2.593 12.225 0.2958 -0.1355 0.0035 17759TIP3 H1 9851 8.042 2.597 12.164 0.4413 -1.2300 0.0973 17759TIP3 H2 9852 7.892 2.576 12.169 -0.1806 2.5132 -0.2865 17760TIP3 OH2 9853 1.533 3.149 13.196 -0.8715 0.1705 -0.0635 17760TIP3 H1 9854 1.552 3.120 13.107 2.3693 3.9035 -0.8624 17760TIP3 H2 9855 1.466 3.217 13.185 -0.5799 0.5276 0.3670 17761TIP3 OH2 9856 10.540 9.943 3.617 0.7249 -0.0521 0.1144 17761TIP3 H1 9857 10.525 10.037 3.622 -2.0037 -0.4768 3.5000 17761TIP3 H2 9858 10.519 9.920 3.526 0.4631 2.4302 -0.5162 17762TIP3 OH2 9859 9.105 8.149 11.143 -0.4142 0.0018 0.0569 17762TIP3 H1 9860 9.126 8.203 11.219 -1.6971 0.2211 0.2789 17762TIP3 H2 9861 9.074 8.211 11.077 -1.9197 -0.4434 0.3175 17763TIP3 OH2 9862 5.972 10.336 10.788 -0.0112 -0.2175 -0.0167 17763TIP3 H1 9863 5.951 10.270 10.855 -0.0889 -0.5455 -0.3636 17763TIP3 H2 9864 6.068 10.343 10.792 0.1630 -1.5614 -1.1007 17764TIP3 OH2 9865 8.007 1.995 2.536 -0.1594 -0.2630 -0.1369 17764TIP3 H1 9866 7.933 1.934 2.530 0.2106 -0.6530 -0.8961 17764TIP3 H2 9867 8.041 2.000 2.446 2.7578 -2.6276 0.6906 17765TIP3 OH2 9868 4.544 6.126 9.077 0.3180 -0.7174 -0.3427 17765TIP3 H1 9869 4.453 6.109 9.052 1.2515 -2.9356 -2.7533 17765TIP3 H2 9870 4.584 6.161 8.998 1.4891 0.7539 0.8490 17766TIP3 OH2 9871 11.204 4.355 9.024 0.9227 0.1445 -0.6222 17766TIP3 H1 9872 11.227 4.274 9.070 1.0427 0.5433 0.0254 17766TIP3 H2 9873 11.116 4.376 9.055 0.4003 -0.3881 -1.7099 17767TIP3 OH2 9874 9.406 6.965 2.003 -0.4502 -0.3069 -0.3332 17767TIP3 H1 9875 9.385 7.056 2.025 0.3279 -0.4642 1.1916 17767TIP3 H2 9876 9.323 6.918 2.011 -0.8400 0.2433 -1.0540 17768TIP3 OH2 9877 8.317 10.567 4.887 -0.0156 -0.1059 0.6095 17768TIP3 H1 9878 8.347 10.611 4.966 -2.0840 1.7875 0.4304 17768TIP3 H2 9879 8.376 10.598 4.818 0.7138 -0.3967 1.0999 17769TIP3 OH2 9880 4.690 9.779 10.474 0.2014 -0.2518 0.2746 17769TIP3 H1 9881 4.639 9.755 10.552 0.5527 0.5988 0.7752 17769TIP3 H2 9882 4.720 9.868 10.491 -0.1590 0.1545 -1.0703 17770TIP3 OH2 9883 7.383 2.123 9.453 0.1758 -0.6908 0.3480 17770TIP3 H1 9884 7.304 2.130 9.400 1.9191 0.1458 -2.3785 17770TIP3 H2 9885 7.428 2.045 9.419 1.4014 -0.0743 0.4843 17771TIP3 OH2 9886 11.446 5.615 10.821 0.0275 0.2757 0.0600 17771TIP3 H1 9887 11.353 5.592 10.814 0.3232 -0.6583 -0.9627 17771TIP3 H2 9888 11.483 5.547 10.878 0.3806 -0.2637 -0.8004 17772TIP3 OH2 9889 9.774 11.243 9.082 0.0087 -0.5308 -0.0958 17772TIP3 H1 9890 9.750 11.160 9.042 0.7988 -1.5656 1.4533 17772TIP3 H2 9891 9.855 11.224 9.130 -0.2598 0.9067 1.0099 17773TIP3 OH2 9892 4.150 3.126 10.362 0.2660 -0.4223 -0.2270 17773TIP3 H1 9893 4.236 3.144 10.398 0.2416 0.2583 -0.5002 17773TIP3 H2 9894 4.153 3.160 10.273 -0.0919 -0.9370 -0.4442 17774TIP3 OH2 9895 2.457 1.550 3.651 0.1865 0.3244 0.1033 17774TIP3 H1 9896 2.432 1.459 3.661 0.9236 0.0261 -0.6633 17774TIP3 H2 9897 2.391 1.587 3.591 -0.7678 0.6007 1.2904 17775TIP3 OH2 9898 9.842 0.227 1.936 0.9022 -0.2664 -0.0995 17775TIP3 H1 9899 9.853 0.187 2.022 0.3490 -0.9562 -0.3383 17775TIP3 H2 9900 9.931 0.243 1.905 1.1117 0.8263 0.9658 17776TIP3 OH2 9901 1.851 1.215 8.759 0.3620 -0.0631 0.0830 17776TIP3 H1 9902 1.884 1.302 8.740 -1.7034 0.4091 -1.6912 17776TIP3 H2 9903 1.901 1.157 8.702 1.7018 -0.0967 1.2296 17777TIP3 OH2 9904 10.594 10.658 3.177 -0.4142 0.5132 0.4272 17777TIP3 H1 9905 10.583 10.584 3.117 -0.0640 -0.7829 1.9173 17777TIP3 H2 9906 10.584 10.735 3.121 -1.3859 -0.6366 -1.0552 17778TIP3 OH2 9907 4.025 0.426 11.201 0.2050 -0.6453 0.3715 17778TIP3 H1 9908 3.941 0.381 11.202 1.1629 -2.5518 1.9397 17778TIP3 H2 9909 4.003 0.518 11.186 -1.9964 -1.3085 -0.9303 17779TIP3 OH2 9910 3.811 1.332 12.855 -0.1186 -0.2385 -0.1333 17779TIP3 H1 9911 3.895 1.318 12.899 0.0656 -0.9548 -0.6912 17779TIP3 H2 9912 3.751 1.273 12.900 -0.7237 1.3798 1.2968 17780TIP3 OH2 9913 6.244 0.857 12.093 0.0979 -0.2054 -0.2203 17780TIP3 H1 9914 6.337 0.837 12.102 -0.0742 -0.6368 0.6357 17780TIP3 H2 9915 6.236 0.892 12.004 0.7624 -1.9087 -0.9965 17781TIP3 OH2 9916 4.879 9.312 13.113 -0.0651 -0.9567 -0.1280 17781TIP3 H1 9917 4.829 9.254 13.170 -1.2162 -0.1461 -0.2859 17781TIP3 H2 9918 4.957 9.334 13.164 -0.7104 -0.8464 0.8340 17782TIP3 OH2 9919 10.196 9.002 11.925 -0.2610 -0.4513 0.5705 17782TIP3 H1 9920 10.174 9.055 11.849 -0.1067 -0.2580 0.6578 17782TIP3 H2 9921 10.200 8.912 11.892 1.3036 -0.2032 0.0153 17783TIP3 OH2 9922 4.748 6.533 11.323 -0.5087 -0.5866 -0.2294 17783TIP3 H1 9923 4.779 6.472 11.256 0.2531 0.1281 -0.5524 17783TIP3 H2 9924 4.654 6.542 11.307 0.0674 1.9685 -3.2859 17784TIP3 OH2 9925 7.516 10.311 12.091 -0.0219 -0.3911 -0.2129 17784TIP3 H1 9926 7.487 10.256 12.164 1.6246 0.1106 0.8841 17784TIP3 H2 9927 7.584 10.367 12.129 0.7325 0.0398 -2.0961 17785TIP3 OH2 9928 3.421 2.645 3.920 -0.4547 -0.1750 0.1354 17785TIP3 H1 9929 3.445 2.693 3.999 0.1765 -0.5624 0.1820 17785TIP3 H2 9930 3.350 2.588 3.947 0.0707 -0.6427 0.5387 17786TIP3 OH2 9931 8.319 8.370 12.760 -0.4283 0.1307 -0.4885 17786TIP3 H1 9932 8.299 8.393 12.851 -0.9207 0.4153 -0.6706 17786TIP3 H2 9933 8.384 8.435 12.733 -0.9589 0.6090 -0.6311 17787TIP3 OH2 9934 5.616 2.072 11.075 0.3916 0.2572 -0.1146 17787TIP3 H1 9935 5.617 2.019 10.995 1.1510 -0.2205 0.2122 17787TIP3 H2 9936 5.707 2.094 11.091 0.3993 -0.7233 1.3313 17788TIP3 OH2 9937 10.758 7.212 11.412 0.4621 -0.2089 0.1514 17788TIP3 H1 9938 10.739 7.183 11.323 -0.7699 -0.2438 0.4022 17788TIP3 H2 9939 10.671 7.225 11.452 0.9605 -1.2755 1.6807 17789TIP3 OH2 9940 7.612 1.037 1.363 -0.4045 0.0664 -0.2108 17789TIP3 H1 9941 7.612 1.096 1.287 -4.3521 0.2367 -0.3322 17789TIP3 H2 9942 7.530 0.989 1.355 -0.2972 -0.9551 3.2068 17790TIP3 OH2 9943 0.523 1.777 13.390 0.3119 -0.2255 0.1704 17790TIP3 H1 9944 0.598 1.833 13.370 -0.1735 0.9787 1.5801 17790TIP3 H2 9945 0.456 1.803 13.327 1.1731 -1.6730 -1.4530 17791TIP3 OH2 9946 1.832 1.298 9.812 -0.1976 -0.1957 -0.4886 17791TIP3 H1 9947 1.798 1.368 9.756 -1.8260 0.6985 1.4708 17791TIP3 H2 9948 1.901 1.341 9.864 0.1270 -0.5653 -0.6114 17792TIP3 OH2 9949 8.417 9.948 8.518 -0.3157 0.2109 -0.1865 17792TIP3 H1 9950 8.363 9.872 8.538 0.8288 -0.8786 -1.1375 17792TIP3 H2 9951 8.507 9.917 8.524 0.2814 2.0766 1.6546 17793TIP3 OH2 9952 6.864 1.089 1.310 -0.2204 -0.0156 -0.2337 17793TIP3 H1 9953 6.916 1.139 1.247 0.1915 -0.9799 -0.6978 17793TIP3 H2 9954 6.837 1.152 1.376 1.3914 0.5583 -0.0836 17794TIP3 OH2 9955 9.074 6.203 3.916 -0.2778 0.0097 -0.1052 17794TIP3 H1 9956 8.989 6.168 3.942 0.8590 -1.6706 1.6508 17794TIP3 H2 9957 9.133 6.127 3.919 1.3247 1.1500 -1.0823 17795TIP3 OH2 9958 9.026 1.346 13.128 0.1681 -0.6081 0.0629 17795TIP3 H1 9959 9.093 1.277 13.128 0.0477 -0.7565 -1.2445 17795TIP3 H2 9960 9.037 1.389 13.212 2.1216 -0.4270 -0.2200 17796TIP3 OH2 9961 2.214 0.856 0.625 0.3562 0.3911 -0.3868 17796TIP3 H1 9962 2.253 0.886 0.543 0.2618 -0.5313 -0.7909 17796TIP3 H2 9963 2.150 0.789 0.597 0.8764 -0.4880 0.4814 17797TIP3 OH2 9964 8.152 7.920 0.769 0.5427 -0.0442 -0.1223 17797TIP3 H1 9965 8.162 7.901 0.676 -1.2277 1.6892 -0.7305 17797TIP3 H2 9966 8.233 7.888 0.809 2.0243 0.5427 -2.4709 17798TIP3 OH2 9967 6.741 0.813 8.765 0.1682 0.0609 0.1543 17798TIP3 H1 9968 6.836 0.799 8.770 -0.0496 -2.3861 -0.9893 17798TIP3 H2 9969 6.725 0.831 8.672 -0.4576 0.6735 0.3819 17799TIP3 OH2 9970 7.089 1.018 12.110 -0.1707 -0.3786 0.2499 17799TIP3 H1 9971 7.103 0.986 12.200 1.2761 -1.7554 -0.4056 17799TIP3 H2 9972 7.128 1.105 12.110 0.5590 -0.6881 0.7728 17800TIP3 OH2 9973 1.169 3.427 2.111 -0.0308 0.3699 0.5241 17800TIP3 H1 9974 1.152 3.470 2.195 -0.4253 0.8994 0.1818 17800TIP3 H2 9975 1.219 3.491 2.061 -2.1609 1.2069 -0.6602 17801TIP3 OH2 9976 8.712 10.791 1.267 -0.0765 -1.0562 -0.6063 17801TIP3 H1 9977 8.782 10.833 1.216 0.0654 -1.4625 -0.7543 17801TIP3 H2 9978 8.663 10.864 1.305 1.0358 -0.7579 0.3324 17802TIP3 OH2 9979 3.418 7.225 11.817 0.2368 0.0469 -0.1016 17802TIP3 H1 9980 3.472 7.148 11.829 0.8394 0.1747 -1.6507 17802TIP3 H2 9981 3.480 7.298 11.817 0.0295 0.2487 -1.3142 17803TIP3 OH2 9982 8.873 3.125 0.642 -0.0268 0.2844 0.5594 17803TIP3 H1 9983 8.822 3.121 0.723 1.4440 -1.3160 1.4677 17803TIP3 H2 9984 8.861 3.039 0.601 -1.2551 1.2760 -1.3040 17804TIP3 OH2 9985 6.561 2.426 1.401 0.3609 -0.4323 0.1898 17804TIP3 H1 9986 6.470 2.430 1.430 0.0204 -0.6234 -0.8085 17804TIP3 H2 9987 6.607 2.382 1.473 -0.4684 -0.9802 0.4023 17805TIP3 OH2 9988 7.323 2.049 1.328 0.0631 0.1075 -0.5339 17805TIP3 H1 9989 7.272 2.027 1.249 -0.0561 -0.8874 -0.2007 17805TIP3 H2 9990 7.414 2.053 1.297 0.3656 -2.8791 -0.3173 17806TIP3 OH2 9991 11.311 1.254 2.712 -0.1179 0.0471 0.3846 17806TIP3 H1 9992 11.229 1.214 2.740 0.3885 -1.1392 0.2525 17806TIP3 H2 9993 11.332 1.208 2.630 1.2674 -0.4968 1.0288 17807TIP3 OH2 9994 6.352 4.228 9.652 0.8426 -0.1107 -0.5461 17807TIP3 H1 9995 6.387 4.157 9.597 -0.4723 0.5350 -2.2745 17807TIP3 H2 9996 6.395 4.307 9.619 -0.8068 0.4376 -1.4735 17808TIP3 OH2 9997 5.250 0.593 2.552 0.0978 0.3109 0.0694 17808TIP3 H1 9998 5.335 0.612 2.514 0.2474 -0.3353 0.0850 17808TIP3 H2 9999 5.193 0.575 2.477 -0.3409 1.9349 -0.0283 17809TIP3 OH210000 8.248 7.889 12.237 0.1526 -0.0923 0.4231 17809TIP3 H110001 8.175 7.854 12.288 -0.2942 0.0143 -0.1228 17809TIP3 H210002 8.298 7.813 12.210 1.0296 -0.0834 1.9288 17810TIP3 OH210003 8.310 3.369 3.651 -0.5600 -0.7079 0.1817 17810TIP3 H110004 8.308 3.291 3.706 -0.7042 -0.2304 0.8697 17810TIP3 H210005 8.358 3.433 3.703 -1.3406 -0.0158 0.0678 17811TIP3 OH210006 5.986 4.967 2.631 -0.9704 -0.2847 -0.2484 17811TIP3 H110007 5.953 4.984 2.720 0.5707 0.8074 0.1443 17811TIP3 H210008 6.023 5.050 2.603 3.0695 -1.7451 0.0580 17812TIP3 OH210009 9.529 6.919 2.397 -0.1213 -0.0957 0.3873 17812TIP3 H110010 9.485 6.996 2.433 1.3701 0.7970 0.3808 17812TIP3 H210011 9.479 6.845 2.431 -2.1436 0.8704 -0.3322 17813TIP3 OH210012 9.160 1.788 11.853 0.3056 -0.1921 0.1437 17813TIP3 H110013 9.142 1.741 11.935 0.6323 1.2547 1.0895 17813TIP3 H210014 9.169 1.719 11.787 -1.0437 -1.3453 1.1017 17814TIP3 OH210015 6.436 4.004 10.676 -0.4562 0.1953 -0.0348 17814TIP3 H110016 6.405 3.943 10.609 -1.0001 0.5038 -0.0722 17814TIP3 H210017 6.510 3.959 10.718 -1.0545 -0.6290 0.1644 17815TIP3 OH210018 2.692 8.620 2.567 -0.6379 -0.2115 -0.2370 17815TIP3 H110019 2.768 8.638 2.621 -0.6088 -0.6795 -0.1145 17815TIP3 H210020 2.690 8.691 2.503 -0.5482 0.2295 0.2399 17816TIP3 OH210021 6.632 2.679 4.028 0.3687 -0.2524 0.2262 17816TIP3 H110022 6.653 2.670 4.121 1.4328 2.3967 0.3165 17816TIP3 H210023 6.700 2.736 3.993 -1.1401 0.4558 -1.7634 17817TIP3 OH210024 9.028 8.357 13.119 -0.2147 -0.3566 -0.9691 17817TIP3 H110025 9.036 8.452 13.110 0.6203 -0.4826 -1.7031 17817TIP3 H210026 9.055 8.338 13.208 -0.6377 0.1217 -0.7384 17818TIP3 OH210027 5.340 1.559 2.322 -0.6355 0.4923 0.3236 17818TIP3 H110028 5.432 1.583 2.315 -0.5228 -0.1766 -0.7126 17818TIP3 H210029 5.340 1.482 2.379 -0.0508 -1.8654 -2.5855 17819TIP3 OH210030 8.086 8.751 1.818 -0.2571 0.6361 -0.4325 17819TIP3 H110031 8.039 8.738 1.736 -1.9686 0.4622 0.5311 17819TIP3 H210032 8.143 8.674 1.825 -1.9567 -0.6424 -0.2637 17820TIP3 OH210033 1.200 5.351 2.765 0.1540 -0.1363 -0.3358 17820TIP3 H110034 1.243 5.398 2.693 0.3310 0.0344 -0.1203 17820TIP3 H210035 1.255 5.274 2.779 1.7761 1.2475 1.5016 17821TIP3 OH210036 7.767 4.015 1.799 0.3957 0.1666 0.1536 17821TIP3 H110037 7.823 3.950 1.841 1.2135 0.0743 -1.0333 17821TIP3 H210038 7.816 4.042 1.721 -1.2546 -0.0005 -0.9843 17822TIP3 OH210039 8.065 10.643 9.527 -0.2865 0.2885 0.0463 17822TIP3 H110040 8.069 10.555 9.564 -0.7774 0.9994 1.9113 17822TIP3 H210041 8.155 10.663 9.502 0.3079 0.1955 1.9673 17823TIP3 OH210042 6.696 10.636 10.957 -0.3336 0.0613 -0.4317 17823TIP3 H110043 6.648 10.557 10.980 -0.3632 0.2326 0.1308 17823TIP3 H210044 6.731 10.619 10.870 0.0300 -0.7399 -0.1343 17824TIP3 OH210045 3.617 11.130 13.273 -0.3906 0.2326 0.8458 17824TIP3 H110046 3.582 11.175 13.197 2.8797 1.1742 -0.2673 17824TIP3 H210047 3.711 11.125 13.257 -0.0004 -2.8674 3.1330 17825TIP3 OH210048 3.123 5.658 2.910 -0.3854 0.0859 -0.1863 17825TIP3 H110049 3.216 5.660 2.930 -0.4387 0.1752 0.0656 17825TIP3 H210050 3.115 5.699 2.824 -0.1763 -0.0585 -0.2738 17826TIP3 OH210051 0.242 6.157 0.953 -0.3573 0.3244 -0.0637 17826TIP3 H110052 0.306 6.208 1.001 -1.4997 0.2822 1.5698 17826TIP3 H210053 0.157 6.191 0.981 -1.1022 -0.9927 -0.6021 17827TIP3 OH210054 7.394 5.312 1.796 -0.1742 0.6581 -0.3902 17827TIP3 H110055 7.438 5.384 1.841 -0.8561 1.6140 -1.1909 17827TIP3 H210056 7.402 5.333 1.703 0.3474 -0.7621 -0.6904 17828TIP3 OH210057 6.260 4.625 11.134 0.4150 -0.0220 -0.2226 17828TIP3 H110058 6.331 4.689 11.138 0.0100 0.3954 0.5122 17828TIP3 H210059 6.282 4.561 11.202 1.2411 -1.1491 -1.4766 17829TIP3 OH210060 1.929 2.493 2.680 0.2443 0.0337 -0.1691 17829TIP3 H110061 1.881 2.411 2.667 1.7553 -0.6104 -2.0527 17829TIP3 H210062 1.887 2.555 2.621 -0.8911 0.6679 1.2478 17830TIP3 OH210063 7.623 8.589 10.164 0.3564 0.4117 -0.2501 17830TIP3 H110064 7.568 8.587 10.242 0.6623 1.2531 -0.0074 17830TIP3 H210065 7.571 8.545 10.096 0.2683 -0.7425 0.5281 17831TIP3 OH210066 6.725 0.301 2.426 0.0142 -0.2093 0.2547 17831TIP3 H110067 6.779 0.299 2.505 1.9651 -0.0597 -1.0064 17831TIP3 H210068 6.753 0.225 2.376 -0.1052 0.5268 -0.9628 17832TIP3 OH210069 7.581 5.926 2.199 0.2463 0.3702 -0.4899 17832TIP3 H110070 7.564 5.850 2.255 0.8000 -0.6579 -1.6786 17832TIP3 H210071 7.676 5.926 2.188 0.3141 1.5556 -0.1039 17833TIP3 OH210072 3.565 10.860 3.707 0.6219 0.6737 0.6469 17833TIP3 H110073 3.639 10.804 3.732 -0.2102 -0.0353 1.6190 17833TIP3 H210074 3.602 10.922 3.644 2.0548 0.3790 1.1540 17834TIP3 OH210075 6.888 1.324 1.491 0.7539 0.0531 -0.3169 17834TIP3 H110076 6.887 1.385 1.417 0.5665 0.1033 -0.2724 17834TIP3 H210077 6.829 1.363 1.555 0.1484 -0.4955 -0.5361 17835TIP3 OH210078 11.435 0.769 3.793 0.7896 0.0161 0.1774 17835TIP3 H110079 11.471 0.823 3.723 -2.5151 0.6897 -1.2280 17835TIP3 H210080 11.418 0.830 3.864 -0.1448 0.3091 -0.2713 17836TIP3 OH210081 7.753 0.106 8.534 0.4005 -0.4351 -0.0758 17836TIP3 H110082 7.769 0.034 8.472 0.8361 -0.8762 0.5409 17836TIP3 H210083 7.823 0.169 8.515 -0.4732 0.2461 -1.1961 17837TIP3 OH210084 10.062 1.735 11.800 -0.2344 0.1192 -0.8559 17837TIP3 H110085 10.019 1.649 11.801 -0.6689 0.3283 -0.0303 17837TIP3 H210086 10.155 1.715 11.815 -0.6520 -0.1086 2.2712 17838TIP3 OH210087 8.882 11.420 12.392 -0.0909 0.6613 0.2070 17838TIP3 H110088 8.821 11.391 12.459 -0.6666 -1.9898 -1.3123 17838TIP3 H210089 8.968 11.395 12.425 -0.4799 -1.9322 -0.5350 17839TIP3 OH210090 7.217 9.567 11.867 0.4743 -0.0237 0.6620 17839TIP3 H110091 7.281 9.501 11.893 0.7013 -0.1784 -0.2488 17839TIP3 H210092 7.142 9.553 11.925 0.6880 -0.8021 0.7560 17840TIP3 OH210093 10.827 3.999 2.167 0.0300 0.0591 0.0778 17840TIP3 H110094 10.898 3.961 2.219 1.7334 3.3245 0.4008 17840TIP3 H210095 10.872 4.050 2.100 -2.0880 0.2334 -1.2827 17841TIP3 OH210096 7.775 0.108 11.977 0.0242 -0.1797 -0.1801 17841TIP3 H110097 7.870 0.107 11.978 0.1100 2.1714 -0.7704 17841TIP3 H210098 7.751 0.197 12.001 -2.0265 -0.5772 -0.5212 17842TIP3 OH210099 5.112 1.313 1.220 0.4921 -0.0465 -0.0511 17842TIP3 H110100 5.180 1.284 1.279 -0.2458 0.7855 1.2629 17842TIP3 H210101 5.090 1.236 1.167 2.9225 -0.1432 -1.0380 17843TIP3 OH210102 8.453 0.872 2.772 -0.1239 -0.6403 0.4616 17843TIP3 H110103 8.514 0.945 2.786 -1.7691 1.1463 -1.1284 17843TIP3 H210104 8.450 0.861 2.677 -2.7294 -0.1886 0.4238 17844TIP3 OH210105 6.516 5.287 1.593 -0.1179 -0.0343 0.2657 17844TIP3 H110106 6.570 5.345 1.646 1.2921 -1.9890 1.1354 17844TIP3 H210107 6.567 5.273 1.513 1.5550 -3.0046 1.6766 17845TIP3 OH210108 9.318 9.093 4.790 -0.0143 0.2935 -0.4195 17845TIP3 H110109 9.364 9.013 4.768 -0.7493 -1.3185 3.1308 17845TIP3 H210110 9.235 9.087 4.742 -0.7788 -2.0119 1.0477 17846TIP3 OH210111 2.881 0.548 1.875 -0.0333 0.0736 -0.5834 17846TIP3 H110112 2.907 0.624 1.822 -2.5837 2.5575 1.3901 17846TIP3 H210113 2.949 0.540 1.941 -0.7864 2.2098 0.5441 17847TIP3 OH210114 0.942 6.568 4.019 -0.3430 0.1768 0.4413 17847TIP3 H110115 1.033 6.542 4.005 -0.2688 0.0570 1.1082 17847TIP3 H210116 0.919 6.620 3.942 0.5845 0.9866 0.6985 17848TIP3 OH210117 8.263 1.936 11.488 0.7181 -0.0978 0.2083 17848TIP3 H110118 8.262 1.841 11.501 0.9374 0.0242 1.2521 17848TIP3 H210119 8.171 1.958 11.474 0.9678 -0.8427 -3.5506 17849TIP3 OH210120 10.196 1.012 2.632 0.0658 -0.1970 0.3054 17849TIP3 H110121 10.225 0.925 2.659 0.7857 -0.1873 -0.3863 17849TIP3 H210122 10.277 1.059 2.611 -0.3358 0.5043 0.2696 17850TIP3 OH210123 2.500 11.387 3.140 0.1896 0.1299 -0.1094 17850TIP3 H110124 2.593 11.368 3.158 0.4659 1.8920 0.5538 17850TIP3 H210125 2.503 11.452 3.070 -0.4895 0.8257 0.4911 17851TIP3 OH210126 4.399 1.807 8.545 0.0022 0.7342 -0.0620 17851TIP3 H110127 4.304 1.810 8.558 0.0739 0.7220 0.4882 17851TIP3 H210128 4.422 1.715 8.557 -0.6023 -0.4728 -5.4513 17852TIP3 OH210129 2.968 11.187 2.490 0.1613 -0.4427 -0.1129 17852TIP3 H110130 3.036 11.254 2.481 -0.1446 0.1708 1.7780 17852TIP3 H210131 2.932 11.179 2.402 -0.1658 2.3253 -0.3443 17853TIP3 OH210132 6.528 2.887 4.867 0.1684 -0.0513 -0.4214 17853TIP3 H110133 6.435 2.864 4.861 0.6564 -1.9520 -1.2480 17853TIP3 H210134 6.533 2.946 4.942 -1.1937 -2.9474 2.1793 17854TIP3 OH210135 11.622 2.721 13.382 0.9280 -0.3755 -0.1414 17854TIP3 H110136 11.553 2.666 13.346 0.8210 0.0223 -0.5662 17854TIP3 H210137 11.642 2.783 13.311 0.3536 0.7754 0.6586 17855TIP3 OH210138 7.534 8.631 11.969 -0.0627 0.4971 -0.1088 17855TIP3 H110139 7.521 8.574 12.045 0.0309 0.5810 -0.0296 17855TIP3 H210140 7.610 8.595 11.924 -0.1612 0.4050 -0.2009 17856TIP3 OH210141 4.060 11.660 10.979 -0.5661 -0.4064 0.0107 17856TIP3 H110142 4.021 11.597 10.918 0.0024 -0.9903 0.2360 17856TIP3 H210143 4.146 11.623 10.999 0.0905 0.8304 -0.4370 17857TIP3 OH210144 7.777 0.215 2.118 -0.1998 -0.0103 0.0530 17857TIP3 H110145 7.727 0.297 2.123 -0.7999 -0.3022 -0.8413 17857TIP3 H210146 7.710 0.146 2.119 0.1067 -0.3870 -1.7616 17858TIP3 OH210147 5.529 9.383 0.886 -0.3864 0.1307 0.1041 17858TIP3 H110148 5.534 9.294 0.921 -0.8616 0.0948 0.0773 17858TIP3 H210149 5.602 9.388 0.824 -0.6097 -0.3789 -0.2098 17859TIP3 OH210150 1.444 2.386 3.100 0.8903 0.4537 0.1310 17859TIP3 H110151 1.464 2.317 3.037 2.2139 -0.0429 1.0681 17859TIP3 H210152 1.525 2.399 3.149 -0.4360 -0.1921 2.7170 17860TIP3 OH210153 1.288 5.347 12.565 0.2475 -0.0611 0.2748 17860TIP3 H110154 1.251 5.419 12.513 -0.2106 -0.8772 -0.5486 17860TIP3 H210155 1.383 5.354 12.550 0.1775 0.1542 -0.0905 17861TIP3 OH210156 9.490 0.455 12.726 0.1271 -0.4541 0.0325 17861TIP3 H110157 9.489 0.512 12.803 0.0507 -0.1440 -0.1968 17861TIP3 H210158 9.582 0.454 12.698 -0.2042 1.4736 -1.3648 17862TIP3 OH210159 5.441 3.852 13.276 0.1569 0.2133 0.0582 17862TIP3 H110160 5.365 3.810 13.237 1.0088 -0.5514 -0.8132 17862TIP3 H210161 5.466 3.920 13.213 -0.5986 1.3817 0.9788 17863TIP3 OH210162 6.889 2.992 9.443 0.4623 0.3079 0.3383 17863TIP3 H110163 6.879 2.996 9.538 0.6269 -1.8183 0.4889 17863TIP3 H210164 6.836 2.917 9.417 -1.2116 2.0255 -1.5424 17864TIP3 OH210165 3.214 11.251 1.986 -0.8232 0.0594 -0.2229 17864TIP3 H110166 3.254 11.319 1.931 -0.6386 0.6762 0.6391 17864TIP3 H210167 3.266 11.253 2.067 -1.4008 -0.4739 0.1657 17865TIP3 OH210168 4.356 2.479 3.453 -0.8462 0.6152 -0.0276 17865TIP3 H110169 4.379 2.477 3.546 0.4541 1.2160 -0.3267 17865TIP3 H210170 4.301 2.556 3.443 -0.8285 0.6576 0.2025 17866TIP3 OH210171 1.640 1.703 0.924 -0.5625 0.1766 -0.1422 17866TIP3 H110172 1.733 1.725 0.920 -0.9078 1.6480 -1.5254 17866TIP3 H210173 1.625 1.647 0.847 -0.5828 -1.2132 0.8426 17867TIP3 OH210174 1.491 0.780 11.449 -0.0695 0.2837 -0.0071 17867TIP3 H110175 1.585 0.760 11.445 -0.2290 -0.5893 0.2172 17867TIP3 H210176 1.483 0.869 11.415 0.9153 0.6206 0.6126 17868TIP3 OH210177 8.498 8.540 3.841 -0.4370 0.6687 -0.3885 17868TIP3 H110178 8.404 8.528 3.825 -0.3283 -0.1334 -0.4616 17868TIP3 H210179 8.536 8.545 3.754 -0.3574 0.4860 -0.3658 17869TIP3 OH210180 2.580 0.029 13.288 0.0556 0.0018 0.2164 17869TIP3 H110181 2.580 -0.008 13.376 1.3347 0.1564 0.2997 17869TIP3 H210182 2.668 0.065 13.277 -0.2918 0.5725 -0.8844 17870TIP3 OH210183 6.061 1.836 1.450 0.3430 -0.1409 0.0587 17870TIP3 H110184 6.100 1.787 1.522 0.6618 -0.6147 -0.4251 17870TIP3 H210185 5.972 1.801 1.442 0.0505 0.4423 0.7048 17871TIP3 OH210186 4.615 4.248 11.246 -0.3800 0.0402 -0.4989 17871TIP3 H110187 4.556 4.299 11.302 0.4069 1.5701 -0.9857 17871TIP3 H210188 4.692 4.304 11.236 1.0638 -1.7795 -0.0946 17872TIP3 OH210189 2.583 1.226 1.150 -0.4625 -0.1490 -0.8645 17872TIP3 H110190 2.501 1.206 1.196 -0.8831 1.0497 -1.0667 17872TIP3 H210191 2.561 1.299 1.092 0.2179 -1.2268 -2.5447 17873TIP3 OH210192 8.413 2.439 12.940 0.4735 0.0524 -0.4138 17873TIP3 H110193 8.328 2.409 12.906 0.2188 -0.6010 0.7426 17873TIP3 H210194 8.475 2.416 12.872 -0.2953 0.6664 -1.3468 17874TIP3 OH210195 5.780 2.814 12.684 0.1537 0.2415 0.4788 17874TIP3 H110196 5.701 2.770 12.652 -0.6573 -1.1241 3.9735 17874TIP3 H210197 5.751 2.901 12.710 -0.4596 -0.5193 2.4799 17875TIP3 OH210198 7.105 2.111 3.475 -0.1312 -0.0217 -0.1935 17875TIP3 H110199 7.149 2.035 3.438 1.6771 -0.2372 2.1377 17875TIP3 H210200 7.013 2.099 3.453 0.2541 -2.3584 -0.7618 17876TIP3 OH210201 8.743 10.434 3.380 0.0276 -0.4276 -0.0254 17876TIP3 H110202 8.792 10.373 3.435 -1.2060 1.2928 3.2254 17876TIP3 H210203 8.802 10.508 3.366 -0.3445 0.0359 0.7853 17877TIP3 OH210204 7.371 6.754 10.769 -0.3166 -0.7694 0.0658 17877TIP3 H110205 7.424 6.783 10.844 -1.3869 -1.8174 1.2845 17877TIP3 H210206 7.360 6.832 10.715 0.4084 0.0328 1.0434 17878TIP3 OH210207 3.292 0.198 13.109 0.4654 -0.8911 -0.2752 17878TIP3 H110208 3.320 0.108 13.092 0.2625 -0.8522 -0.8567 17878TIP3 H210209 3.371 0.242 13.141 1.2713 -0.6460 -2.3966 17879TIP3 OH210210 11.644 3.538 9.068 0.0810 -0.3445 -0.5273 17879TIP3 H110211 11.552 3.554 9.092 -0.4869 -2.2705 -1.2783 17879TIP3 H210212 11.675 3.474 9.132 2.1630 2.9527 2.1220 17880TIP3 OH210213 6.488 1.365 11.060 -0.2865 0.1738 -0.0737 17880TIP3 H110214 6.493 1.329 10.972 1.2834 -0.6093 0.3086 17880TIP3 H210215 6.459 1.455 11.047 0.9231 0.4010 -1.4887 17881TIP3 OH210216 1.169 10.895 1.936 -0.0488 0.4809 0.1288 17881TIP3 H110217 1.216 10.962 1.985 -0.0778 0.5631 0.0440 17881TIP3 H210218 1.203 10.812 1.969 -0.0751 0.5359 0.2960 17882TIP3 OH210219 6.632 2.334 10.270 -0.0506 0.3057 0.1334 17882TIP3 H110220 6.707 2.392 10.256 1.0141 -0.8962 0.5560 17882TIP3 H210221 6.569 2.386 10.318 0.8050 1.1636 0.3595 17883TIP3 OH210222 7.081 10.057 2.012 0.0772 0.1634 -0.6948 17883TIP3 H110223 7.020 10.119 2.051 0.4601 -0.4474 0.9425 17883TIP3 H210224 7.026 9.993 1.968 -0.4627 -0.0621 0.2859 17884TIP3 OH210225 8.360 11.285 1.426 0.7001 -0.6767 -0.5019 17884TIP3 H110226 8.367 11.293 1.521 3.0224 -0.5067 -0.6261 17884TIP3 H210227 8.266 11.282 1.409 0.2303 -0.8929 1.7980 17885TIP3 OH210228 10.168 0.902 1.152 0.2491 -0.7277 -0.3105 17885TIP3 H110229 10.143 0.810 1.138 -0.1896 -0.7199 0.3902 17885TIP3 H210230 10.106 0.951 1.097 0.7598 -0.8631 -1.0222 17886TIP3 OH210231 5.611 1.846 12.630 -0.5302 0.0293 0.5251 17886TIP3 H110232 5.697 1.817 12.601 0.7449 0.7088 3.2812 17886TIP3 H210233 5.584 1.912 12.566 1.0110 -0.1634 -0.3633 17887TIP3 OH210234 10.168 9.725 3.424 0.4774 0.1087 0.1690 17887TIP3 H110235 10.233 9.717 3.494 0.0198 -0.6009 0.5240 17887TIP3 H210236 10.201 9.667 3.355 1.0207 0.9437 -0.2903 17888TIP3 OH210237 3.964 2.720 13.196 0.0650 -0.2309 0.3023 17888TIP3 H110238 3.921 2.646 13.153 -0.2580 -1.4803 2.6166 17888TIP3 H210239 4.057 2.699 13.191 0.1881 0.5083 -1.2224 17889TIP3 OH210240 5.396 10.578 9.888 0.3969 -0.0944 -0.0700 17889TIP3 H110241 5.393 10.517 9.815 1.6346 -0.6155 0.2761 17889TIP3 H210242 5.449 10.652 9.856 -1.0971 0.8278 -0.4885 17890TIP3 OH210243 9.718 3.032 2.591 -0.8777 0.2473 -0.2020 17890TIP3 H110244 9.763 3.055 2.672 -0.0642 1.3150 -0.9271 17890TIP3 H210245 9.774 3.067 2.522 -2.0251 0.1888 -1.1889 17891TIP3 OH210246 10.828 6.242 0.163 0.0388 -0.0438 0.1318 17891TIP3 H110247 10.817 6.321 0.215 0.4513 0.6873 -0.8514 17891TIP3 H210248 10.904 6.261 0.107 -0.4734 -0.7323 -0.8288 17892TIP3 OH210249 6.678 2.627 1.583 0.5107 -0.6827 0.2186 17892TIP3 H110250 6.655 2.718 1.599 1.8449 -0.4819 1.1484 17892TIP3 H210251 6.653 2.612 1.492 -0.2501 0.4350 0.2213 17893TIP3 OH210252 6.890 3.562 9.344 -0.1968 -0.3555 -0.2865 17893TIP3 H110253 6.954 3.533 9.408 -0.2299 -2.1280 -1.0066 17893TIP3 H210254 6.941 3.614 9.281 -0.2524 1.8277 1.3623 17894TIP3 OH210255 8.974 3.131 3.583 0.4077 0.1863 -0.6598 17894TIP3 H110256 8.927 3.144 3.501 -1.8569 0.7861 0.6460 17894TIP3 H210257 8.921 3.175 3.649 1.1804 -1.7879 1.4295 17895TIP3 OH210258 4.447 0.531 4.469 -0.2372 -1.2110 0.2923 17895TIP3 H110259 4.454 0.594 4.397 1.2185 -3.7536 -1.9979 17895TIP3 H210260 4.483 0.576 4.545 0.6280 0.7508 -1.2069 17896TIP3 OH210261 6.353 3.613 9.745 -0.2586 0.2716 -0.1998 17896TIP3 H110262 6.388 3.535 9.703 -1.9905 0.4448 -2.1446 17896TIP3 H210263 6.390 3.612 9.833 1.3652 -1.6204 -0.8392 17897TIP3 OH210264 2.752 9.988 2.730 0.3015 0.0766 -0.0903 17897TIP3 H110265 2.807 9.917 2.763 0.8873 0.2886 -0.5967 17897TIP3 H210266 2.676 9.988 2.788 2.0726 1.5943 2.3771 17898TIP3 OH210267 0.231 10.367 9.455 0.6253 -0.4155 0.0091 17898TIP3 H110268 0.139 10.361 9.429 0.4276 -1.0099 0.8098 17898TIP3 H210269 0.278 10.377 9.372 -0.1441 -0.2451 -0.4209 17899TIP3 OH210270 9.201 4.807 13.198 -0.1599 -0.2055 0.2158 17899TIP3 H110271 9.256 4.777 13.125 -0.2707 1.4458 -0.5927 17899TIP3 H210272 9.235 4.760 13.274 0.1762 -1.7356 -0.8198 17900TIP3 OH210273 7.702 5.367 10.354 -0.2508 1.0440 0.2300 17900TIP3 H110274 7.762 5.436 10.383 -0.0640 1.2208 -0.5573 17900TIP3 H210275 7.638 5.413 10.299 -0.4396 0.6716 0.1349 17901TIP3 OH210276 2.297 6.514 1.587 0.0770 -0.7072 -0.1753 17901TIP3 H110277 2.279 6.596 1.634 0.4065 -1.2016 0.8410 17901TIP3 H210278 2.231 6.511 1.519 -0.5827 -0.0919 0.4189 17902TIP3 OH210279 4.512 7.349 9.472 -0.0396 0.5442 -0.6107 17902TIP3 H110280 4.572 7.382 9.405 -0.4767 -0.2930 -1.4325 17902TIP3 H210281 4.439 7.312 9.423 0.1218 -1.0458 0.2754 17903TIP3 OH210282 8.896 3.232 13.118 -0.2030 -0.0417 -0.3034 17903TIP3 H110283 8.846 3.289 13.060 -2.8275 -1.1171 0.7673 17903TIP3 H210284 8.839 3.217 13.193 0.5262 -3.6158 -0.2794 17904TIP3 OH210285 9.376 5.610 3.812 -0.6865 -0.2860 -0.1291 17904TIP3 H110286 9.432 5.534 3.828 2.1031 1.3999 -1.2846 17904TIP3 H210287 9.400 5.640 3.724 -0.4075 2.9351 0.9312 17905TIP3 OH210288 5.992 3.035 12.794 0.2958 0.0262 -0.3080 17905TIP3 H110289 5.901 3.062 12.800 -0.0097 -0.8708 -0.7658 17905TIP3 H210290 6.041 3.108 12.832 -0.4329 1.4799 -2.0425 17906TIP3 OH210291 9.109 9.829 11.582 -0.4876 0.2636 0.6183 17906TIP3 H110292 9.080 9.823 11.491 0.0621 2.9115 0.1830 17906TIP3 H210293 9.120 9.923 11.597 0.6810 -0.1930 3.0278 17907TIP3 OH210294 11.028 6.735 10.911 0.0680 -0.1209 -0.4869 17907TIP3 H110295 11.028 6.784 10.829 0.3462 0.4378 -0.1620 17907TIP3 H210296 10.941 6.749 10.948 0.8877 2.2683 0.8212 17908TIP3 OH210297 7.668 0.651 11.606 0.0139 -0.2573 0.1329 17908TIP3 H110298 7.742 0.591 11.599 -1.7173 -2.3975 -0.9817 17908TIP3 H210299 7.590 0.595 11.606 -1.7248 1.9649 -0.9639 17909TIP3 OH210300 3.581 8.389 3.913 -0.0022 -0.4918 0.0975 17909TIP3 H110301 3.618 8.347 3.990 -0.9100 0.3184 1.0026 17909TIP3 H210302 3.491 8.357 3.907 -0.0707 -0.2375 -0.3864 17910TIP3 OH210303 4.768 11.164 13.580 -0.5321 -0.4527 -0.2042 17910TIP3 H110304 4.847 11.138 13.533 -1.8495 -1.8749 -1.7461 17910TIP3 H210305 4.714 11.085 13.582 -2.9539 1.0580 -1.3809 17911TIP3 OH210306 6.006 9.317 9.361 0.5010 0.4090 0.0132 17911TIP3 H110307 6.039 9.313 9.271 -0.7364 -0.8459 -0.4152 17911TIP3 H210308 6.016 9.409 9.385 -0.6723 1.1312 -2.0048 17912TIP3 OH210309 4.515 11.496 1.546 0.3917 0.4880 -0.2087 17912TIP3 H110310 4.562 11.579 1.544 -1.6103 1.6705 -0.3091 17912TIP3 H210311 4.451 11.501 1.475 -0.8136 -0.4683 0.7405 17913TIP3 OH210312 2.600 10.935 10.164 -0.2633 0.0431 0.5827 17913TIP3 H110313 2.603 11.020 10.121 0.2941 0.0458 0.6167 17913TIP3 H210314 2.622 10.872 10.095 -1.3983 -0.1493 0.3813 17914TIP3 OH210315 7.319 3.294 11.571 0.2769 -0.4049 -0.3017 17914TIP3 H110316 7.300 3.253 11.487 0.0434 -0.9870 0.0286 17914TIP3 H210317 7.317 3.222 11.634 -3.1942 0.4817 0.7832 17915TIP3 OH210318 7.562 1.359 10.915 -0.2717 0.2804 0.3286 17915TIP3 H110319 7.500 1.432 10.916 -1.9519 -1.0933 1.1903 17915TIP3 H210320 7.643 1.396 10.950 -0.4972 2.1516 -0.9541 17916TIP3 OH210321 5.969 9.984 9.857 -0.4851 1.2081 0.1119 17916TIP3 H110322 5.920 10.002 9.938 1.5721 -0.3853 1.8400 17916TIP3 H210323 5.963 9.889 9.847 1.7867 1.0016 0.1524 17917TIP3 OH210324 2.214 11.538 11.916 -0.2010 -0.1550 0.5882 17917TIP3 H110325 2.295 11.583 11.893 -1.2012 1.2491 -0.3351 17917TIP3 H210326 2.165 11.533 11.834 -1.5020 -0.0057 1.3318 17918TIP3 OH210327 11.415 4.999 8.756 0.3219 -0.7856 -0.0873 17918TIP3 H110328 11.390 5.007 8.664 0.8436 -0.0910 -0.1769 17918TIP3 H210329 11.494 4.945 8.755 0.2676 -0.8668 -0.0349 17919TIP3 OH210330 9.892 8.250 0.973 -0.5007 0.0488 0.2015 17919TIP3 H110331 9.800 8.231 0.955 -0.8668 1.2230 0.7089 17919TIP3 H210332 9.890 8.324 1.033 0.7831 2.1234 -2.1030 17920TIP3 OH210333 2.595 0.512 1.867 -0.6908 -0.3247 -0.2770 17920TIP3 H110334 2.682 0.550 1.852 -1.2467 1.7398 1.2816 17920TIP3 H210335 2.538 0.588 1.882 -2.2502 -1.7270 1.2710 17921TIP3 OH210336 2.030 7.056 2.068 -0.3459 -0.2351 0.3616 17921TIP3 H110337 1.961 7.075 2.132 -1.3346 0.0628 -0.7681 17921TIP3 H210338 2.007 6.969 2.034 -1.2499 0.6213 -1.3414 17922TIP3 OH210339 6.574 1.802 11.636 0.0158 0.0848 -0.6966 17922TIP3 H110340 6.609 1.719 11.669 -0.9402 0.0742 0.3496 17922TIP3 H210341 6.620 1.869 11.687 -0.9963 0.0868 0.2791 17923TIP3 OH210342 8.945 1.019 12.209 -0.3309 0.3605 -0.5491 17923TIP3 H110343 9.030 1.057 12.188 -0.9892 1.8663 -0.6684 17923TIP3 H210344 8.942 1.017 12.305 -0.0551 0.0362 -0.5468 17924TIP3 OH210345 1.217 4.104 12.183 1.0156 0.0885 -0.1242 17924TIP3 H110346 1.141 4.159 12.163 0.7106 -0.2677 0.0223 17924TIP3 H210347 1.291 4.164 12.186 0.7037 0.4720 -0.0674 17925TIP3 OH210348 4.835 1.346 12.231 -0.1281 0.0644 -0.0693 17925TIP3 H110349 4.896 1.332 12.158 0.0964 0.7269 -0.0120 17925TIP3 H210350 4.749 1.351 12.189 -0.0132 0.3238 -0.2713 17926TIP3 OH210351 10.640 2.209 1.968 0.0242 0.2600 0.0792 17926TIP3 H110352 10.556 2.252 1.980 -0.0643 0.3181 -0.6823 17926TIP3 H210353 10.682 2.258 1.898 0.0810 -0.6472 -0.5344 17927TIP3 OH210354 5.574 1.393 1.390 -0.1188 -0.1859 0.3626 17927TIP3 H110355 5.482 1.411 1.410 -0.5562 -0.8923 -0.8923 17927TIP3 H210356 5.572 1.316 1.335 1.1567 0.4107 -0.5755 17928TIP3 OH210357 6.753 4.427 11.815 0.6696 -0.1877 -0.2264 17928TIP3 H110358 6.761 4.333 11.831 1.2658 -0.0783 0.1522 17928TIP3 H210359 6.679 4.454 11.869 1.0576 -0.2793 0.3484 17929TIP3 OH210360 5.180 3.949 3.915 -0.2622 -0.1046 0.3907 17929TIP3 H110361 5.263 3.965 3.870 0.5328 -1.7803 1.1808 17929TIP3 H210362 5.181 4.009 3.989 -0.1054 0.4257 -0.0374 17930TIP3 OH210363 8.601 11.284 11.600 -0.0075 -0.4825 0.4488 17930TIP3 H110364 8.589 11.277 11.695 1.2607 1.7915 0.8482 17930TIP3 H210365 8.526 11.335 11.571 -0.2316 -0.9122 0.2689 17931TIP3 OH210366 1.609 4.885 12.153 0.4046 0.3279 -0.2148 17931TIP3 H110367 1.634 4.879 12.060 -0.5341 2.1502 -0.6357 17931TIP3 H210368 1.571 4.800 12.173 0.1397 0.0672 -1.6691 17932TIP3 OH210369 10.840 2.157 12.517 -0.0479 -0.2550 0.2460 17932TIP3 H110370 10.915 2.112 12.556 -1.4445 -2.0841 0.9818 17932TIP3 H210371 10.845 2.135 12.424 2.1711 2.4809 -0.4287 17933TIP3 OH210372 4.803 0.689 1.596 0.0011 0.2835 -0.2169 17933TIP3 H110373 4.827 0.765 1.543 1.3895 0.4515 0.6065 17933TIP3 H210374 4.786 0.725 1.683 0.3308 -0.2985 0.0934 17934TIP3 OH210375 10.197 9.693 12.250 -0.2332 -0.5126 0.0891 17934TIP3 H110376 10.270 9.681 12.310 0.5820 1.7213 -0.3694 17934TIP3 H210377 10.154 9.607 12.247 1.5261 -1.5021 1.4381 17935TIP3 OH210378 10.771 1.633 11.723 0.0189 0.2447 0.2619 17935TIP3 H110379 10.769 1.659 11.630 0.9789 0.1844 0.2207 17935TIP3 H210380 10.727 1.706 11.768 -0.3549 0.3305 -0.2217 17936TIP3 OH210381 4.409 0.597 9.408 0.3004 0.1282 -0.0986 17936TIP3 H110382 4.319 0.566 9.399 0.4439 -0.0613 -0.9564 17936TIP3 H210383 4.408 0.685 9.371 0.0344 0.9700 1.7672 17937TIP3 OH210384 3.887 0.526 3.483 -0.8309 -0.1629 -0.2272 17937TIP3 H110385 3.893 0.584 3.558 -0.6431 0.2103 -0.5265 17937TIP3 H210386 3.797 0.494 3.484 -1.5836 1.7753 -1.2525 17938TIP3 OH210387 10.505 3.199 10.523 -0.2893 -0.3261 0.5900 17938TIP3 H110388 10.554 3.280 10.511 0.4163 -0.7697 0.4260 17938TIP3 H210389 10.534 3.143 10.452 -1.6277 -0.3285 0.0045 17939TIP3 OH210390 7.315 3.453 13.584 -0.4135 0.5302 -0.3166 17939TIP3 H110391 7.370 3.376 13.575 0.8311 1.0312 2.2991 17939TIP3 H210392 7.375 3.527 13.572 -1.1745 1.1020 -0.7055 17940TIP3 OH210393 11.154 8.283 13.178 -0.0323 -0.6196 0.0244 17940TIP3 H110394 11.140 8.369 13.139 0.2929 -0.9244 -0.7736 17940TIP3 H210395 11.122 8.221 13.113 1.9623 -1.2102 -0.4595 17941TIP3 OH210396 1.962 0.022 13.380 0.1854 0.1762 0.3819 17941TIP3 H110397 2.052 0.020 13.345 0.2875 -0.4192 0.6742 17941TIP3 H210398 1.922 0.097 13.336 -0.1160 -1.3172 -2.1214 17942TIP3 OH210399 4.976 8.630 4.065 -0.5696 -0.7120 0.8210 17942TIP3 H110400 5.061 8.674 4.061 -1.5940 1.4521 1.2669 17942TIP3 H210401 4.935 8.649 3.981 -1.9195 1.2474 1.8379 17943TIP3 OH210402 5.426 0.137 10.744 0.4741 0.1527 0.4214 17943TIP3 H110403 5.512 0.116 10.780 0.6764 -0.4722 -0.4166 17943TIP3 H210404 5.404 0.221 10.785 1.3433 0.1796 0.8701 17944TIP3 OH210405 10.080 10.881 0.568 0.5090 -0.1960 0.3254 17944TIP3 H110406 10.156 10.873 0.511 0.5494 1.0829 0.1751 17944TIP3 H210407 10.115 10.912 0.651 -0.0221 2.5042 -0.3680 17945TIP3 OH210408 2.966 5.221 2.412 0.6502 0.1324 -0.6495 17945TIP3 H110409 2.928 5.213 2.500 0.2925 1.5057 -0.6443 17945TIP3 H210410 3.054 5.255 2.427 0.5629 0.4398 -0.8226 17946TIP3 OH210411 11.086 4.683 13.045 -0.2947 0.0865 -0.2319 17946TIP3 H110412 11.035 4.723 12.975 0.2093 -0.5120 -0.9524 17946TIP3 H210413 11.103 4.594 13.015 0.4966 0.0277 0.3408 17947TIP3 OH210414 2.480 3.102 11.196 -0.4136 0.1571 0.4575 17947TIP3 H110415 2.427 3.086 11.118 -0.0996 -1.1828 0.5110 17947TIP3 H210416 2.565 3.129 11.163 -0.6415 0.8076 0.3675 17948TIP3 OH210417 0.628 3.755 1.370 0.0858 0.1130 0.4966 17948TIP3 H110418 0.702 3.799 1.328 -1.1204 -0.1691 -2.1172 17948TIP3 H210419 0.554 3.772 1.311 -1.5720 -1.0448 2.1373 17949TIP3 OH210420 6.721 4.705 11.919 -0.3437 0.1927 -0.3904 17949TIP3 H110421 6.772 4.630 11.888 0.6398 -0.6280 2.8123 17949TIP3 H210422 6.787 4.770 11.945 -1.0885 0.9298 -0.3128 17950TIP3 OH210423 7.914 6.527 10.700 0.1005 -0.1111 0.2019 17950TIP3 H110424 7.908 6.481 10.784 0.2816 0.6530 0.6467 17950TIP3 H210425 7.990 6.487 10.657 0.4533 -0.0220 0.7185 17951TIP3 OH210426 7.312 2.268 3.232 -0.0192 0.3942 -0.2380 17951TIP3 H110427 7.366 2.226 3.298 -0.2049 -0.0205 -0.3440 17951TIP3 H210428 7.374 2.303 3.167 0.1731 0.9805 0.2494 17952TIP3 OH210429 4.533 0.920 10.944 0.2164 0.3923 -0.0111 17952TIP3 H110430 4.578 0.836 10.955 -0.5935 -0.1240 -0.5056 17952TIP3 H210431 4.570 0.976 11.012 0.8381 -0.3388 0.2709 17953TIP3 OH210432 6.790 0.854 4.333 -0.1097 0.4910 -0.5379 17953TIP3 H110433 6.714 0.860 4.391 -0.8241 -2.2075 -1.0321 17953TIP3 H210434 6.780 0.769 4.291 2.2767 0.8448 -1.9744 17954TIP3 OH210435 5.599 0.701 9.891 0.2860 -0.7557 -0.3939 17954TIP3 H110436 5.567 0.734 9.808 -0.4445 -1.9192 -0.6003 17954TIP3 H210437 5.630 0.778 9.938 -0.0722 0.0153 -1.4026 17955TIP3 OH210438 5.984 10.225 12.978 -0.5792 -0.1252 0.3720 17955TIP3 H110439 5.944 10.312 12.972 0.2973 0.3521 1.1944 17955TIP3 H210440 5.964 10.183 12.894 -0.2774 1.1863 -0.3767 17956TIP3 OH210441 5.960 8.716 0.956 -0.3980 -0.0007 -0.0729 17956TIP3 H110442 5.875 8.690 0.991 -0.9597 1.5289 -0.2166 17956TIP3 H210443 5.939 8.766 0.877 0.4205 2.7395 1.3187 17957TIP3 OH210444 2.347 11.591 12.973 0.4204 -0.1319 -0.8394 17957TIP3 H110445 2.443 11.597 12.968 0.4264 -0.0563 -0.6427 17957TIP3 H210446 2.319 11.583 12.882 0.7324 -1.9667 -0.8259 17958TIP3 OH210447 4.397 4.743 1.125 0.9881 -0.4241 0.0913 17958TIP3 H110448 4.489 4.722 1.142 0.9965 -0.5889 -0.1502 17958TIP3 H210449 4.349 4.701 1.196 1.2517 1.2970 1.3395 17959TIP3 OH210450 6.452 1.095 2.218 0.0826 0.0405 0.6023 17959TIP3 H110451 6.480 1.063 2.304 -1.1155 -1.3446 0.5107 17959TIP3 H210452 6.506 1.048 2.156 -1.0699 -1.2248 0.5066 17960TIP3 OH210453 8.894 6.824 0.167 0.1213 0.0472 -0.0814 17960TIP3 H110454 8.919 6.911 0.198 -0.2296 0.1278 -0.0236 17960TIP3 H210455 8.944 6.764 0.222 0.8422 0.2164 -0.5299 17961TIP3 OH210456 8.402 10.561 12.177 0.1551 0.4935 -0.2637 17961TIP3 H110457 8.395 10.559 12.272 2.7440 0.8367 0.0290 17961TIP3 H210458 8.445 10.479 12.154 -1.1652 0.0533 -1.2477 17962TIP3 OH210459 10.123 7.855 12.680 -0.4961 0.2843 -0.7231 17962TIP3 H110460 10.028 7.865 12.666 -0.0941 1.6016 -3.1478 17962TIP3 H210461 10.146 7.776 12.631 -0.0734 1.2046 -2.0929 17963TIP3 OH210462 0.245 10.080 0.563 -0.0502 0.4208 -0.4264 17963TIP3 H110463 0.210 10.122 0.641 0.4031 -0.4000 0.2401 17963TIP3 H210464 0.171 10.030 0.527 0.0468 -0.1679 0.1724 17964TIP3 OH210465 7.031 3.593 3.034 -0.2568 0.0655 0.1117 17964TIP3 H110466 7.060 3.508 3.068 -0.1918 -0.0607 -0.2584 17964TIP3 H210467 7.062 3.656 3.099 -0.2493 -0.1869 0.3553 17965TIP3 OH210468 2.240 6.798 3.585 0.5898 -0.2041 -0.0550 17965TIP3 H110469 2.266 6.749 3.662 0.9064 -0.5896 -0.4080 17965TIP3 H210470 2.147 6.816 3.599 0.8065 0.3864 0.7692 17966TIP3 OH210471 2.141 1.158 3.094 -0.4536 -0.0142 -0.3670 17966TIP3 H110472 2.100 1.217 3.158 0.4524 -1.0813 1.2847 17966TIP3 H210473 2.068 1.110 3.055 -0.9345 -0.9025 1.5088 17967TIP3 OH210474 2.607 2.423 9.586 -0.0662 -0.0158 -0.2585 17967TIP3 H110475 2.682 2.474 9.554 -1.4529 0.3276 -3.2287 17967TIP3 H210476 2.569 2.478 9.655 -0.2404 2.0232 -1.8793 17968TIP3 OH210477 3.417 0.870 2.022 0.4246 0.4043 0.3784 17968TIP3 H110478 3.346 0.807 2.019 -0.2240 1.1565 -1.6214 17968TIP3 H210479 3.485 0.832 1.966 -0.2513 1.7533 -1.4146 17969TIP3 OH210480 8.802 3.239 3.771 0.0829 -0.3140 0.1211 17969TIP3 H110481 8.777 3.329 3.790 1.9881 0.1745 0.5800 17969TIP3 H210482 8.721 3.189 3.778 -1.1324 1.4164 -0.6536 17970TIP3 OH210483 5.199 1.746 0.944 0.7873 -0.2286 0.5088 17970TIP3 H110484 5.187 1.829 0.991 -0.7985 0.3810 -0.9075 17970TIP3 H210485 5.215 1.682 1.014 -0.1358 0.8738 1.7872 17971TIP3 OH210486 0.568 9.650 3.334 -0.3816 -0.0995 0.3470 17971TIP3 H110487 0.548 9.740 3.309 1.7719 0.5683 0.7881 17971TIP3 H210488 0.585 9.655 3.428 -3.2602 -1.6087 1.0727 17972TIP3 OH210489 7.217 4.265 12.449 0.4978 0.4622 0.5736 17972TIP3 H110490 7.279 4.212 12.498 -0.2284 -1.5998 -0.5914 17972TIP3 H210491 7.240 4.250 12.357 -0.3071 1.4588 0.1882 17973TIP3 OH210492 5.092 8.971 4.478 0.1415 0.1793 0.3480 17973TIP3 H110493 5.081 8.877 4.462 -2.6512 0.6109 -0.9090 17973TIP3 H210494 5.151 9.000 4.408 -0.6061 -0.3567 -0.5393 17974TIP3 OH210495 8.085 1.440 12.076 0.1284 0.2456 0.0449 17974TIP3 H110496 8.037 1.422 12.157 -0.6500 -0.7075 -0.6120 17974TIP3 H210497 8.119 1.355 12.049 0.6401 0.6126 -0.4763 17975TIP3 OH210498 3.354 9.370 3.155 0.4078 -0.0534 0.1558 17975TIP3 H110499 3.350 9.398 3.064 -1.7900 -0.6478 0.0128 17975TIP3 H210500 3.290 9.299 3.161 0.2295 0.2274 2.2449 17976TIP3 OH210501 9.305 9.633 1.750 -0.3521 0.0455 0.1442 17976TIP3 H110502 9.344 9.709 1.793 -1.1615 0.8923 -0.5832 17976TIP3 H210503 9.379 9.579 1.723 0.2020 -0.8227 3.0700 17977TIP3 OH210504 9.610 0.666 10.899 -0.0892 0.0479 -0.1374 17977TIP3 H110505 9.567 0.717 10.830 1.6439 -1.1378 -2.1961 17977TIP3 H210506 9.687 0.718 10.923 0.4457 -0.5093 -0.6191 17978TIP3 OH210507 5.988 2.428 10.207 -0.2938 0.4480 -0.0790 17978TIP3 H110508 6.065 2.475 10.178 -0.9764 0.7392 -1.5052 17978TIP3 H210509 5.987 2.439 10.302 0.6048 1.6748 -0.1971 17979TIP3 OH210510 9.010 5.051 1.729 0.3376 -0.4988 0.3803 17979TIP3 H110511 8.919 5.025 1.716 0.2802 -0.2268 0.2301 17979TIP3 H210512 9.054 5.027 1.648 0.1143 0.5977 -0.0882 17980TIP3 OH210513 6.312 10.939 10.853 0.3236 0.6496 -0.5243 17980TIP3 H110514 6.357 10.960 10.771 -0.3603 1.3466 -0.7393 17980TIP3 H210515 6.283 10.849 10.842 2.0087 0.0311 -0.2090 17981TIP3 OH210516 6.594 10.115 9.655 0.2162 0.9723 -0.0055 17981TIP3 H110517 6.513 10.133 9.702 1.2682 0.2710 2.1924 17981TIP3 H210518 6.634 10.201 9.643 -0.3564 1.2193 -0.1872 17982TIP3 OH210519 7.908 1.380 9.221 0.1821 -0.2182 -0.6934 17982TIP3 H110520 7.879 1.416 9.137 -0.0240 1.0478 -0.1047 17982TIP3 H210521 7.993 1.423 9.237 0.4958 -0.8856 -0.5161 17983TIP3 OH210522 4.904 6.283 2.190 -0.0406 -0.5169 -0.2449 17983TIP3 H110523 4.928 6.193 2.212 -1.1449 -1.2815 -1.9872 17983TIP3 H210524 4.958 6.305 2.114 -0.1935 0.0906 -0.1862 17984TIP3 OH210525 6.404 2.774 10.441 0.1599 0.5758 0.0890 17984TIP3 H110526 6.472 2.753 10.377 0.1604 1.1923 -0.1228 17984TIP3 H210527 6.360 2.691 10.458 -1.5528 0.7875 -2.6575 17985TIP3 OH210528 6.995 9.302 1.220 0.1228 0.1022 -0.0020 17985TIP3 H110529 6.937 9.284 1.147 0.9338 -0.1833 -0.5922 17985TIP3 H210530 6.947 9.272 1.297 -0.2173 -0.8166 -0.5559 17986TIP3 OH210531 11.310 0.826 1.658 -0.2422 0.7890 0.0514 17986TIP3 H110532 11.391 0.809 1.705 -0.3564 0.0594 -0.0136 17986TIP3 H210533 11.244 0.775 1.704 0.1457 -2.4177 -2.6178 17987TIP3 OH210534 6.326 2.190 10.673 -0.0679 0.1850 0.3471 17987TIP3 H110535 6.378 2.123 10.627 -0.4698 1.2315 -1.7527 17987TIP3 H210536 6.386 2.227 10.737 0.9615 -0.4301 -0.2245 17988TIP3 OH210537 2.463 2.135 1.449 -0.1897 0.1871 0.1785 17988TIP3 H110538 2.445 2.045 1.422 -0.2030 0.8047 -1.9933 17988TIP3 H210539 2.555 2.135 1.473 -0.5330 -0.7043 1.6339 17989TIP3 OH210540 11.590 11.584 0.860 0.1149 -0.3692 -0.1854 17989TIP3 H110541 11.671 11.613 0.902 -0.1638 0.1274 0.0227 17989TIP3 H210542 11.618 11.540 0.780 0.5552 0.3192 -0.4101 17990TIP3 OH210543 3.728 11.454 9.583 0.1390 0.0092 0.0306 17990TIP3 H110544 3.692 11.411 9.661 -0.2201 0.4418 0.1036 17990TIP3 H210545 3.797 11.510 9.616 -0.5574 0.8204 0.1393 17991TIP3 OH210546 5.809 1.065 3.172 -0.3173 -1.0501 0.3875 17991TIP3 H110547 5.803 1.114 3.254 0.4199 -2.1452 1.1279 17991TIP3 H210548 5.828 1.132 3.106 -0.6327 -0.1859 1.1450 17992TIP3 OH210549 5.417 3.022 10.127 0.4463 -0.0036 -0.3461 17992TIP3 H110550 5.336 2.980 10.157 1.0945 -0.6459 0.5656 17992TIP3 H210551 5.463 2.952 10.080 1.1013 -0.0437 0.3516 17993TIP3 OH210552 7.123 4.434 2.283 -0.4809 0.5030 0.0592 17993TIP3 H110553 7.186 4.363 2.296 -0.2354 0.6909 -0.1021 17993TIP3 H210554 7.170 4.500 2.232 -0.1833 1.4967 1.5605 17994TIP3 OH210555 10.161 5.242 1.098 -0.2455 0.2272 -0.2004 17994TIP3 H110556 10.066 5.234 1.109 -0.2278 0.8655 0.5189 17994TIP3 H210557 10.194 5.152 1.107 -0.7337 0.0730 0.0814 17995TIP3 OH210558 8.450 8.674 10.697 -0.5518 0.8441 0.0891 17995TIP3 H110559 8.420 8.616 10.626 0.6720 0.1616 0.1038 17995TIP3 H210560 8.542 8.690 10.677 0.1055 -0.1958 2.0544 17996TIP3 OH210561 8.901 5.200 11.800 0.0356 -0.4457 -0.7025 17996TIP3 H110562 8.926 5.207 11.707 -0.8399 -0.9047 -0.9798 17996TIP3 H210563 8.806 5.200 11.799 0.0167 -0.1937 0.2312 17997TIP3 OH210564 11.010 2.623 8.937 -0.0953 0.4917 0.3746 17997TIP3 H110565 11.020 2.639 8.843 1.9200 0.0869 0.4821 17997TIP3 H210566 10.978 2.706 8.972 3.1330 2.1314 -0.1245 17998TIP3 OH210567 8.902 8.043 12.052 -0.1934 -0.1085 0.7405 17998TIP3 H110568 8.894 8.092 11.970 -0.4616 -3.1308 -1.1902 17998TIP3 H210569 8.995 8.048 12.074 0.4518 -1.5279 -1.3680 17999TIP3 OH210570 7.421 4.108 4.167 -0.2733 -0.1824 0.3733 17999TIP3 H110571 7.369 4.027 4.170 -0.2410 -0.2074 0.2609 17999TIP3 H210572 7.357 4.176 4.149 -0.3783 -0.1127 0.9656 18000TIP3 OH210573 10.062 5.982 12.524 -0.4576 -0.7270 0.1592 18000TIP3 H110574 10.078 5.888 12.532 1.2896 -0.4809 -0.1867 18000TIP3 H210575 10.141 6.017 12.483 -0.7922 0.9989 0.8851 18001TIP3 OH210576 6.400 8.783 1.281 0.1357 -0.8761 0.2595 18001TIP3 H110577 6.464 8.804 1.213 1.1963 -1.4490 1.0586 18001TIP3 H210578 6.315 8.790 1.236 0.7868 -0.9165 -1.0357 18002TIP3 OH210579 0.046 3.552 12.057 0.8322 -0.0061 0.3221 18002TIP3 H110580 0.116 3.502 12.014 -1.0021 -1.6827 -0.8885 18002TIP3 H210581 0.052 3.640 12.019 0.8980 -0.7466 -1.4615 18003TIP3 OH210582 7.627 4.097 13.129 0.5451 -0.0623 0.1420 18003TIP3 H110583 7.611 4.045 13.050 1.3419 -0.5530 0.2885 18003TIP3 H210584 7.560 4.067 13.191 0.7880 -0.6897 0.1122 18004TIP3 OH210585 1.663 4.925 5.144 0.3205 0.0256 -0.2787 18004TIP3 H110586 1.690 4.835 5.125 1.0250 -0.8157 3.8034 18004TIP3 H210587 1.740 4.964 5.186 -1.2079 1.1963 1.5845 18005TIP3 OH210588 2.066 9.620 10.220 -0.0453 -0.0593 0.6440 18005TIP3 H110589 2.075 9.701 10.271 -0.2237 0.9915 -0.9317 18005TIP3 H210590 2.155 9.584 10.218 0.9287 2.1556 -1.8296 18006TIP3 OH210591 10.981 4.351 12.067 -0.0571 -0.2977 0.0586 18006TIP3 H110592 10.989 4.260 12.096 -0.4605 0.0338 1.2244 18006TIP3 H210593 10.892 4.358 12.034 -0.0334 -0.3068 -0.0097 18007TIP3 OH210594 4.942 2.156 13.190 0.5141 0.4189 0.4484 18007TIP3 H110595 4.932 2.246 13.223 -1.9879 -0.3384 2.0408 18007TIP3 H210596 4.935 2.164 13.095 1.7918 2.0312 0.4500 18008TIP3 OH210597 4.788 8.764 13.274 0.0343 0.5091 -0.3208 18008TIP3 H110598 4.803 8.817 13.196 1.8040 -0.5605 -0.7738 18008TIP3 H210599 4.837 8.808 13.343 1.3921 -0.3945 -0.6658 18009TIP3 OH210600 6.000 0.207 13.401 -0.0124 -0.0881 -0.2331 18009TIP3 H110601 5.913 0.232 13.369 0.5228 -0.1765 -1.8622 18009TIP3 H210602 5.992 0.208 13.496 -2.6345 -3.0333 -0.2788 18010TIP3 OH210603 1.381 0.016 2.062 0.6673 -0.5824 0.2460 18010TIP3 H110604 1.350 0.077 1.995 1.8448 1.0611 1.1179 18010TIP3 H210605 1.457 -0.026 2.023 1.3246 0.3390 0.5014 18011TIP3 OH210606 8.016 0.433 2.151 0.0386 0.2046 0.1659 18011TIP3 H110607 8.072 0.356 2.149 -0.2797 -0.0231 -1.0908 18011TIP3 H210608 8.066 0.500 2.104 0.1139 0.6292 0.8325 18012TIP3 OH210609 10.158 0.401 3.873 0.2871 -0.0898 0.3469 18012TIP3 H110610 10.093 0.333 3.891 0.9013 -1.0540 -0.8942 18012TIP3 H210611 10.230 0.380 3.933 -0.5001 0.9979 1.7447 18013TIP3 OH210612 7.676 0.015 9.205 -0.3725 0.0395 0.5240 18013TIP3 H110613 7.621 0.071 9.260 -1.8956 -1.8366 1.0211 18013TIP3 H210614 7.665 0.051 9.117 -1.4005 0.4714 0.8147 18014TIP3 OH210615 6.819 9.353 2.043 0.0594 -0.4468 -0.1120 18014TIP3 H110616 6.795 9.424 1.983 -0.3759 -1.7603 -1.5424 18014TIP3 H210617 6.736 9.328 2.084 -0.5763 -2.6481 -2.4805 18015TIP3 OH210618 0.061 4.880 9.087 0.3109 0.1113 0.0171 18015TIP3 H110619 0.072 4.913 8.997 0.9564 -1.2501 -0.4350 18015TIP3 H210620 -0.034 4.877 9.099 0.2118 2.4334 0.2330 18016TIP3 OH210621 8.462 0.819 9.022 0.5772 0.0474 -0.2921 18016TIP3 H110622 8.511 0.859 9.094 1.4895 -0.0808 -0.8289 18016TIP3 H210623 8.522 0.823 8.947 -0.2427 -0.0963 -0.9704 18017TIP3 OH210624 4.139 3.363 13.340 0.1231 0.1633 -0.0394 18017TIP3 H110625 4.056 3.317 13.353 -0.3444 1.1599 0.6953 18017TIP3 H210626 4.113 3.448 13.305 0.9080 0.1377 -0.6895 18018TIP3 OH210627 9.936 6.040 11.479 -0.1365 0.3290 -0.2247 18018TIP3 H110628 9.843 6.028 11.498 -0.5947 1.0974 -1.8534 18018TIP3 H210629 9.962 6.112 11.537 -0.0974 -0.9838 1.4659 18019TIP3 OH210630 9.174 3.475 4.791 -0.0372 0.1198 0.0570 18019TIP3 H110631 9.245 3.450 4.850 0.3231 0.2548 -0.3133 18019TIP3 H210632 9.217 3.490 4.707 -0.6026 -0.5587 -0.3706 18020TIP3 OH210633 6.582 3.187 12.557 0.2878 0.2273 0.4287 18020TIP3 H110634 6.663 3.187 12.507 0.5635 -0.4739 0.8688 18020TIP3 H210635 6.517 3.151 12.497 0.2614 0.8923 0.0384 18021TIP3 OH210636 3.018 2.343 2.843 0.3370 0.0223 0.1294 18021TIP3 H110637 2.962 2.265 2.839 -0.5396 0.6620 -0.7163 18021TIP3 H210638 2.975 2.399 2.907 -0.2218 0.6667 -0.7843 18022TIP3 OH210639 8.093 4.315 1.864 0.0336 -0.4220 0.3448 18022TIP3 H110640 8.049 4.340 1.945 -0.0864 -1.8814 0.7761 18022TIP3 H210641 8.168 4.374 1.858 -0.4543 0.2872 1.0546 18023TIP3 OH210642 1.663 1.777 2.378 0.0797 -0.0090 0.1766 18023TIP3 H110643 1.595 1.842 2.357 0.1171 0.1024 0.3952 18023TIP3 H210644 1.647 1.705 2.316 1.0943 0.9309 -1.2161 18024TIP3 OH210645 9.241 10.680 8.678 -0.5881 0.2781 0.0576 18024TIP3 H110646 9.320 10.675 8.625 -0.0604 -0.3214 0.8747 18024TIP3 H210647 9.195 10.598 8.661 1.0431 -1.3184 2.7025 18025TIP3 OH210648 7.453 10.201 2.788 0.0593 -0.2834 0.2801 18025TIP3 H110649 7.486 10.149 2.715 0.6270 0.4421 0.0051 18025TIP3 H210650 7.391 10.144 2.833 -0.8205 -0.5018 -1.1678 18026TIP3 OH210651 6.284 6.051 10.431 -0.2803 -0.0095 0.5580 18026TIP3 H110652 6.270 6.006 10.348 1.0480 0.6303 -0.0507 18026TIP3 H210653 6.254 6.140 10.416 -0.2087 0.0583 0.8110 18027TIP3 OH210654 2.290 3.391 4.137 -0.1550 0.3725 0.0502 18027TIP3 H110655 2.336 3.474 4.143 -0.2493 0.3681 1.1664 18027TIP3 H210656 2.349 3.334 4.087 -0.2647 1.2057 -1.0533 18028TIP3 OH210657 10.824 8.300 11.882 -0.2104 0.2492 0.4460 18028TIP3 H110658 10.899 8.346 11.845 0.5626 -1.3212 -0.0201 18028TIP3 H210659 10.816 8.220 11.830 -1.7075 -0.0069 1.0137 18029TIP3 OH210660 6.131 8.009 11.383 0.6433 -0.0487 0.2592 18029TIP3 H110661 6.042 8.043 11.392 0.4574 0.1009 -1.5883 18029TIP3 H210662 6.174 8.071 11.324 0.9510 -1.8169 -1.4941 18030TIP3 OH210663 4.430 10.562 4.206 -0.1509 0.1212 0.2039 18030TIP3 H110664 4.390 10.533 4.124 -0.9363 0.4870 0.4513 18030TIP3 H210665 4.365 10.620 4.245 0.4076 0.3053 0.8709 18031TIP3 OH210666 6.559 8.476 4.761 0.0492 -0.3541 0.2892 18031TIP3 H110667 6.640 8.515 4.793 0.7053 -0.6686 -0.9332 18031TIP3 H210668 6.505 8.466 4.840 1.0520 0.1776 1.0726 18032TIP3 OH210669 0.111 9.363 9.616 0.1696 0.6140 -0.4166 18032TIP3 H110670 0.147 9.390 9.701 -1.4220 1.6537 -0.0147 18032TIP3 H210671 0.065 9.441 9.585 -2.0422 -0.7168 -0.6695 18033TIP3 OH210672 2.393 10.617 11.781 -0.4484 -0.5851 0.6667 18033TIP3 H110673 2.361 10.543 11.833 -0.6638 0.4036 1.9957 18033TIP3 H210674 2.466 10.652 11.832 0.3068 -0.4717 -0.4503 18034TIP3 OH210675 8.954 9.618 13.476 -0.2590 0.4832 0.6096 18034TIP3 H110676 8.963 9.686 13.543 -0.7938 0.3730 0.7929 18034TIP3 H210677 8.886 9.651 13.417 0.4422 0.7379 -0.0843 18035TIP3 OH210678 4.827 11.182 3.045 -0.8346 -0.5081 -0.0549 18035TIP3 H110679 4.842 11.246 3.115 -2.0363 0.2914 -0.4952 18035TIP3 H210680 4.737 11.151 3.060 -1.5498 0.5412 -1.8876 18036TIP3 OH210681 10.151 8.158 11.284 0.1058 0.5370 0.0014 18036TIP3 H110682 10.074 8.113 11.319 -0.1429 1.0072 0.0678 18036TIP3 H210683 10.196 8.192 11.361 1.0392 -0.7411 0.0684 18037TIP3 OH210684 9.116 3.248 1.450 -0.0821 0.1798 -0.2406 18037TIP3 H110685 9.107 3.253 1.355 1.1910 1.5303 -0.3351 18037TIP3 H210686 9.138 3.157 1.468 -1.5055 -0.3637 -1.0966 18038TIP3 OH210687 8.001 10.589 13.139 -0.3251 0.3936 0.5942 18038TIP3 H110688 8.061 10.514 13.143 -0.1834 0.5158 0.8329 18038TIP3 H210689 7.996 10.612 13.047 -0.9836 -0.4030 0.4171 18039TIP3 OH210690 10.245 10.683 1.242 -0.3600 0.5041 0.1833 18039TIP3 H110691 10.293 10.730 1.174 -1.7100 2.2938 0.3975 18039TIP3 H210692 10.155 10.679 1.210 -0.1241 -3.2881 -0.4747 18040TIP3 OH210693 10.344 0.750 2.597 0.5311 -0.5151 -0.8422 18040TIP3 H110694 10.319 0.742 2.505 0.8464 0.2187 -1.0002 18040TIP3 H210695 10.428 0.705 2.603 1.1760 0.5852 -1.2221 18041TIP3 OH210696 6.150 8.941 13.051 -0.0818 -0.1627 0.1450 18041TIP3 H110697 6.242 8.915 13.053 -0.0941 -0.1899 0.2823 18041TIP3 H210698 6.107 8.886 13.115 -0.5683 -1.5984 -1.3440 18042TIP3 OH210699 7.983 4.017 4.752 0.3821 0.1247 0.0320 18042TIP3 H110700 7.899 4.053 4.782 0.4195 0.0090 0.2804 18042TIP3 H210701 7.995 4.054 4.665 -1.2329 -1.9660 -1.1674 18043TIP3 OH210702 10.144 5.608 12.751 0.2421 -0.2265 0.4986 18043TIP3 H110703 10.113 5.519 12.737 1.9566 -0.8068 0.1104 18043TIP3 H210704 10.178 5.635 12.666 -0.0517 0.7282 0.6683 18044TIP3 OH210705 9.441 8.706 11.645 -0.4595 -0.3094 0.4282 18044TIP3 H110706 9.510 8.703 11.579 -0.3562 0.3892 0.5037 18044TIP3 H210707 9.481 8.748 11.721 -1.3531 1.4727 -0.0264 18045TIP3 OH210708 10.445 1.915 10.082 0.4525 0.1865 -0.1463 18045TIP3 H110709 10.360 1.941 10.119 0.4127 0.1076 -0.1822 18045TIP3 H210710 10.444 1.819 10.087 0.4555 0.1776 -0.3331 18046TIP3 OH210711 2.486 4.707 0.898 0.0694 -0.7721 -0.1541 18046TIP3 H110712 2.533 4.625 0.911 1.4559 0.3694 3.4788 18046TIP3 H210713 2.554 4.774 0.894 -1.0957 0.4976 0.3103 18047TIP3 OH210714 7.882 0.778 10.744 0.2589 0.8234 0.0685 18047TIP3 H110715 7.955 0.734 10.788 -0.8769 -0.9582 0.2483 18047TIP3 H210716 7.837 0.826 10.813 0.1648 0.3736 0.3224 18048TIP3 OH210717 2.087 8.762 1.621 0.5582 -0.1882 -0.2008 18048TIP3 H110718 2.087 8.667 1.633 -0.6757 -0.1074 0.6712 18048TIP3 H210719 2.139 8.777 1.542 1.3888 -1.5259 0.0670 18049TIP3 OH210720 2.207 0.899 12.792 -0.1204 0.2751 0.0025 18049TIP3 H110721 2.139 0.896 12.860 -1.2678 0.3559 -1.1038 18049TIP3 H210722 2.288 0.915 12.840 -0.7912 -0.3568 1.4240 18050TIP3 OH210723 11.433 7.955 2.047 0.0322 0.1647 -0.2025 18050TIP3 H110724 11.487 7.983 2.121 -0.6222 -1.1359 0.7952 18050TIP3 H210725 11.492 7.904 1.992 0.9972 2.5712 -1.5697 18051TIP3 OH210726 2.206 8.796 9.485 -0.2917 -0.7770 0.2260 18051TIP3 H110727 2.276 8.743 9.448 0.8123 0.9223 -0.2389 18051TIP3 H210728 2.128 8.771 9.436 0.6678 -0.3260 -1.6009 18052TIP3 OH210729 5.837 5.288 4.254 0.0357 0.6613 -0.2936 18052TIP3 H110730 5.743 5.300 4.244 -0.4702 -0.1762 2.4884 18052TIP3 H210731 5.857 5.210 4.202 -1.6223 -1.4234 1.9385 18053TIP3 OH210732 8.774 1.258 13.091 0.2107 -0.6616 0.0449 18053TIP3 H110733 8.860 1.301 13.090 0.6370 -1.4957 -0.1979 18053TIP3 H210734 8.739 1.277 13.178 0.2362 0.4585 -0.1753 18054TIP3 OH210735 9.474 11.174 12.689 -0.1890 -0.0916 -0.2760 18054TIP3 H110736 9.474 11.084 12.656 -1.1568 -0.3211 0.3025 18054TIP3 H210737 9.547 11.178 12.751 -1.9853 -1.4502 2.1184 18055TIP3 OH210738 2.975 7.022 5.035 -0.2285 0.2116 0.4740 18055TIP3 H110739 3.050 7.077 5.060 -1.0983 1.2264 0.9090 18055TIP3 H210740 2.899 7.076 5.053 -1.1360 -1.2197 1.0987 18056TIP3 OH210741 5.334 10.467 9.149 -0.1532 0.0128 -0.2319 18056TIP3 H110742 5.292 10.453 9.234 0.6375 -2.2306 -0.1404 18056TIP3 H210743 5.286 10.540 9.110 -1.8382 -0.2023 1.2967 18057TIP3 OH210744 9.291 2.148 12.460 0.4060 0.4954 -0.0735 18057TIP3 H110745 9.223 2.123 12.523 -1.8397 0.5419 -2.3297 18057TIP3 H210746 9.355 2.077 12.465 -1.4861 -1.3217 -0.1672 18058TIP3 OH210747 10.141 10.554 12.953 0.1489 0.5678 0.3443 18058TIP3 H110748 10.170 10.564 12.862 1.4120 1.7433 0.8389 18058TIP3 H210749 10.178 10.470 12.980 -0.3960 0.1174 -0.2620 18059TIP3 OH210750 9.525 6.605 12.053 0.7930 0.4505 0.0882 18059TIP3 H110751 9.445 6.599 12.001 -0.5704 -1.2216 2.2188 18059TIP3 H210752 9.503 6.565 12.137 3.7201 0.4176 0.9685 18060TIP3 OH210753 5.339 0.377 2.146 0.1826 -0.1015 -0.2066 18060TIP3 H110754 5.298 0.376 2.059 -0.3721 -0.2926 0.0571 18060TIP3 H210755 5.366 0.468 2.158 -0.8978 0.2106 -0.0418 18061TIP3 OH210756 2.382 0.365 10.602 -0.7559 -0.4163 -0.0184 18061TIP3 H110757 2.374 0.459 10.589 2.3893 0.1708 1.4271 18061TIP3 H210758 2.392 0.355 10.696 1.5584 -1.8835 -0.3604 18062TIP3 OH210759 5.832 8.223 1.204 -0.2149 0.2257 -0.4289 18062TIP3 H110760 5.852 8.215 1.297 -1.0197 0.5830 -0.2147 18062TIP3 H210761 5.736 8.227 1.200 -0.1450 2.0079 -1.1173 18063TIP3 OH210762 0.471 1.296 2.937 -0.5373 -0.4029 -0.2223 18063TIP3 H110763 0.519 1.378 2.942 0.1500 -0.8648 1.7542 18063TIP3 H210764 0.519 1.244 2.872 0.0219 0.1317 -0.2442 18064TIP3 OH210765 11.561 8.114 9.419 -0.1202 -0.2049 -0.3885 18064TIP3 H110766 11.654 8.120 9.440 -0.0275 -1.3855 -0.4197 18064TIP3 H210767 11.530 8.205 9.424 0.9148 0.1399 0.1109 18065TIP3 OH210768 9.087 0.157 12.746 -0.1938 -0.5945 -0.1921 18065TIP3 H110769 9.157 0.222 12.751 0.3314 -1.2241 1.0605 18065TIP3 H210770 9.086 0.130 12.654 1.3634 -0.7300 -0.1989 18066TIP3 OH210771 9.547 6.300 4.325 0.1514 -0.0698 0.7568 18066TIP3 H110772 9.504 6.217 4.345 -0.7218 -0.1189 -1.1412 18066TIP3 H210773 9.607 6.280 4.253 0.2441 0.8508 0.5597 18067TIP3 OH210774 8.365 7.768 0.904 -0.2922 -0.2725 -0.4890 18067TIP3 H110775 8.394 7.724 0.824 -1.9225 -1.9380 -0.2466 18067TIP3 H210776 8.334 7.697 0.960 0.2931 0.9022 1.4363 18068TIP3 OH210777 6.429 8.141 13.284 -0.3111 0.0147 0.5627 18068TIP3 H110778 6.510 8.125 13.235 -1.2172 -0.6399 -0.8052 18068TIP3 H210779 6.400 8.228 13.254 -0.3397 0.0589 0.7200 18069TIP3 OH210780 3.750 9.680 11.732 -0.8265 0.2097 0.3278 18069TIP3 H110781 3.843 9.664 11.715 -0.6932 -1.4174 2.2871 18069TIP3 H210782 3.705 9.605 11.693 -1.2301 0.4087 0.4051 18070TIP3 OH210783 4.197 9.875 0.594 -0.1130 0.2066 0.8594 18070TIP3 H110784 4.133 9.807 0.612 -0.8335 0.9859 1.3379 18070TIP3 H210785 4.266 9.861 0.659 0.2066 -0.6291 0.3506 18071TIP3 OH210786 5.445 2.539 9.430 0.2656 -0.3361 0.8238 18071TIP3 H110787 5.454 2.445 9.447 1.2071 -0.5284 -0.5418 18071TIP3 H210788 5.356 2.560 9.457 -0.9732 -2.2559 -1.4586 18072TIP3 OH210789 9.491 3.352 2.373 0.3435 -0.1974 0.1070 18072TIP3 H110790 9.396 3.366 2.363 0.3677 0.3577 0.5717 18072TIP3 H210791 9.523 3.339 2.284 -0.0141 0.6658 -0.1637 18073TIP3 OH210792 8.484 0.027 4.201 0.3103 0.1746 -0.7292 18073TIP3 H110793 8.389 0.034 4.211 0.1746 0.0324 -1.8373 18073TIP3 H210794 8.501 0.047 4.109 1.3313 -0.0103 -0.5976 18074TIP3 OH210795 8.363 2.896 9.450 -0.1688 0.1426 1.0124 18074TIP3 H110796 8.416 2.832 9.498 0.6601 0.3501 0.3851 18074TIP3 H210797 8.330 2.955 9.518 -0.2102 -0.4129 1.4920 18075TIP3 OH210798 4.754 11.591 4.077 -0.4642 0.0984 -0.0542 18075TIP3 H110799 4.810 11.541 4.136 0.2837 -0.4910 -1.2130 18075TIP3 H210800 4.767 11.682 4.102 -0.7901 -0.1846 1.1942 18076TIP3 OH210801 0.778 10.802 12.715 -0.7193 0.0555 -0.6082 18076TIP3 H110802 0.822 10.796 12.630 0.8593 0.3788 0.1346 18076TIP3 H210803 0.685 10.811 12.695 -0.4595 -0.7586 -2.2683 18077TIP3 OH210804 4.344 2.930 9.639 0.1531 0.0157 0.0647 18077TIP3 H110805 4.327 2.900 9.728 -0.1479 -1.2435 -0.3784 18077TIP3 H210806 4.404 3.004 9.648 -1.2426 1.0209 1.3881 18078TIP3 OH210807 3.357 1.936 9.404 -0.2051 0.5192 -0.2903 18078TIP3 H110808 3.355 1.954 9.498 0.9566 3.3184 -0.7096 18078TIP3 H210809 3.450 1.921 9.384 -0.5909 -1.4809 -0.8311 18079TIP3 OH210810 11.334 5.404 10.022 -0.4851 -0.2539 -0.3783 18079TIP3 H110811 11.361 5.487 10.062 -2.1943 0.1750 -0.0320 18079TIP3 H210812 11.352 5.414 9.929 -0.5041 0.4410 -0.3074 18080TIP3 OH210813 2.553 2.667 1.497 0.2955 0.0411 0.6084 18080TIP3 H110814 2.459 2.686 1.499 0.3074 0.3440 -0.7355 18080TIP3 H210815 2.561 2.597 1.432 0.8077 -1.3073 2.0573 18081TIP3 OH210816 8.460 2.274 10.592 -0.4988 0.3789 0.1043 18081TIP3 H110817 8.442 2.246 10.682 -0.2709 0.9681 0.3343 18081TIP3 H210818 8.375 2.265 10.547 0.0466 -3.0836 -0.5161 18082TIP3 OH210819 6.957 4.015 1.626 -0.0943 -0.3509 -0.4609 18082TIP3 H110820 6.946 4.034 1.533 -0.1067 -0.6237 -0.5147 18082TIP3 H210821 7.005 3.933 1.629 0.9402 0.2373 -0.2241 18083TIP3 OH210822 4.858 3.700 4.051 -0.1662 0.4194 -0.1225 18083TIP3 H110823 4.882 3.728 3.963 2.0219 2.7036 1.0538 18083TIP3 H210824 4.857 3.781 4.102 -2.2945 -0.7092 1.8169 18084TIP3 OH210825 5.750 8.842 10.113 -0.2009 -0.1567 0.6371 18084TIP3 H110826 5.706 8.885 10.186 2.6711 1.2485 1.7079 18084TIP3 H210827 5.787 8.913 10.062 0.6117 -1.2216 -0.3200 18085TIP3 OH210828 6.433 1.648 3.420 0.4067 0.5168 0.3542 18085TIP3 H110829 6.382 1.567 3.425 0.0812 0.7464 0.8964 18085TIP3 H210830 6.524 1.619 3.424 0.3268 0.1114 -0.4835 18086TIP3 OH210831 9.620 9.649 3.698 -0.1737 0.0472 -0.3470 18086TIP3 H110832 9.658 9.657 3.611 -0.8592 -0.6937 -0.7284 18086TIP3 H210833 9.594 9.557 3.705 -0.4994 0.1890 0.4867 18087TIP3 OH210834 0.740 4.971 11.130 -0.3361 0.1171 0.2333 18087TIP3 H110835 0.819 5.005 11.172 0.1427 1.3021 -1.5280 18087TIP3 H210836 0.759 4.878 11.115 1.1235 0.5596 -0.9267 18088TIP3 OH210837 4.805 10.801 4.403 -0.3873 0.2407 -0.7327 18088TIP3 H110838 4.857 10.797 4.483 -1.3633 -1.2786 -0.1481 18088TIP3 H210839 4.791 10.895 4.389 3.2750 0.8429 -1.4680 18089TIP3 OH210840 2.586 5.832 3.444 0.0391 0.2021 0.3070 18089TIP3 H110841 2.666 5.789 3.474 0.8064 1.1646 -0.2930 18089TIP3 H210842 2.617 5.908 3.394 -1.1812 -0.4585 -1.5891 18090TIP3 OH210843 7.525 7.605 9.830 -0.2654 -0.2284 0.1461 18090TIP3 H110844 7.460 7.582 9.897 0.6146 1.5016 1.6527 18090TIP3 H210845 7.593 7.538 9.839 -1.4986 -1.7252 -1.0662 18091TIP3 OH210846 7.258 1.675 11.525 -0.1473 0.3117 -0.2304 18091TIP3 H110847 7.284 1.583 11.518 0.5079 0.5820 -1.9054 18091TIP3 H210848 7.239 1.701 11.435 1.4791 2.3120 -0.0652 18092TIP3 OH210849 4.591 0.849 5.007 -0.0654 -0.1486 0.0956 18092TIP3 H110850 4.620 0.915 4.944 2.6371 -0.8181 0.5070 18092TIP3 H210851 4.636 0.769 4.980 -0.3200 -0.8895 1.7624 18093TIP3 OH210852 9.611 10.531 1.776 -0.1583 -0.0989 -0.2035 18093TIP3 H110853 9.662 10.458 1.812 -0.3434 -0.0339 0.1981 18093TIP3 H210854 9.536 10.539 1.835 0.0167 0.6117 -0.0684 18094TIP3 OH210855 4.735 3.326 0.262 -0.9580 -0.9514 0.0473 18094TIP3 H110856 4.766 3.248 0.308 -2.0536 -2.3603 -1.4691 18094TIP3 H210857 4.808 3.387 0.266 0.3781 -2.4900 0.2986 18095TIP3 OH210858 9.510 2.164 10.684 0.5817 0.2404 0.2429 18095TIP3 H110859 9.523 2.236 10.622 -1.0547 1.0265 0.7545 18095TIP3 H210860 9.523 2.203 10.770 0.5550 -0.2921 0.4964 18096TIP3 OH210861 1.006 0.533 12.799 -0.2473 0.4816 0.2665 18096TIP3 H110862 1.092 0.570 12.776 -0.1215 1.7042 2.5028 18096TIP3 H210863 0.946 0.607 12.796 -0.6290 0.2495 1.6532 18097TIP3 OH210864 1.894 1.150 4.256 -0.5257 -0.0086 -0.3213 18097TIP3 H110865 1.887 1.089 4.329 -1.9327 2.3047 1.6361 18097TIP3 H210866 1.808 1.146 4.214 -0.5721 0.4905 -0.2776 18098TIP3 OH210867 1.064 7.931 10.345 0.2621 -0.2772 -0.5454 18098TIP3 H110868 1.105 7.913 10.261 -0.6203 -0.5962 -0.9217 18098TIP3 H210869 1.009 8.008 10.329 2.4283 1.6334 0.5305 18099TIP3 OH210870 6.409 7.397 0.345 0.1759 0.1141 -0.2364 18099TIP3 H110871 6.437 7.307 0.361 2.0258 0.4448 -1.3483 18099TIP3 H210872 6.346 7.415 0.415 -0.9635 -2.3294 -0.5118 18100TIP3 OH210873 5.147 0.643 10.188 -0.2966 -0.0126 0.1127 18100TIP3 H110874 5.129 0.595 10.269 0.5373 -0.3934 0.0850 18100TIP3 H210875 5.240 0.665 10.194 -0.3229 0.2994 -0.5614 18101TIP3 OH210876 9.873 0.498 10.798 0.2670 -0.1573 0.1256 18101TIP3 H110877 9.818 0.523 10.872 0.3311 -0.0988 0.1537 18101TIP3 H210878 9.847 0.408 10.778 1.2552 -0.6995 1.1476 18102TIP3 OH210879 4.523 7.202 4.262 0.1880 0.2540 -0.1425 18102TIP3 H110880 4.471 7.157 4.329 0.0641 0.0046 -0.4055 18102TIP3 H210881 4.458 7.249 4.210 0.2660 0.2828 -0.2140 18103TIP3 OH210882 1.994 5.902 11.966 0.2970 0.9746 0.5136 18103TIP3 H110883 1.923 5.868 12.020 -0.7081 0.4182 -1.0669 18103TIP3 H210884 1.952 5.967 11.910 0.6240 -0.5317 -1.5988 18104TIP3 OH210885 10.304 8.236 12.555 -0.5562 0.0071 0.0251 18104TIP3 H110886 10.339 8.194 12.477 -0.6237 -0.7484 0.3985 18104TIP3 H210887 10.217 8.198 12.567 -1.0296 0.9774 -0.1931 18105TIP3 OH210888 3.207 7.368 11.385 0.3213 -0.4894 0.3919 18105TIP3 H110889 3.251 7.400 11.464 1.3435 -0.6723 -0.0777 18105TIP3 H210890 3.278 7.359 11.321 0.0347 -3.1143 0.3155 18106TIP3 OH210891 9.435 0.122 9.051 -0.3912 -0.1823 -0.0770 18106TIP3 H110892 9.425 0.085 9.139 1.6921 0.0525 0.3123 18106TIP3 H210893 9.433 0.046 8.993 -2.6037 -0.2724 0.0511 18107TIP3 OH210894 2.186 10.562 4.302 0.1962 0.2085 -0.6524 18107TIP3 H110895 2.155 10.597 4.218 1.4138 -0.9572 -1.6463 18107TIP3 H210896 2.258 10.503 4.278 0.2105 -0.5926 1.1724 18108TIP3 OH210897 2.731 2.852 3.971 -0.3291 0.3789 0.2260 18108TIP3 H110898 2.720 2.922 3.907 0.5551 -0.8143 -1.2973 18108TIP3 H210899 2.800 2.883 4.030 0.4558 0.5744 -0.7771 18109TIP3 OH210900 7.104 2.573 12.036 0.3043 0.7015 0.0190 18109TIP3 H110901 7.031 2.556 12.096 1.8227 -1.0286 1.5206 18109TIP3 H210902 7.105 2.668 12.025 -1.9855 0.7819 0.1437 18110TIP3 OH210903 9.853 6.710 9.566 0.1043 0.2831 0.5492 18110TIP3 H110904 9.802 6.767 9.508 -1.0985 -0.9978 0.3050 18110TIP3 H210905 9.874 6.634 9.512 -1.1263 -0.9809 1.7727 18111TIP3 OH210906 5.839 7.427 2.108 -0.4488 0.3238 0.3329 18111TIP3 H110907 5.848 7.370 2.032 -0.2844 0.4733 0.2412 18111TIP3 H210908 5.763 7.392 2.155 0.9522 -1.3831 1.4685 18112TIP3 OH210909 9.867 3.310 13.019 0.3291 -0.2208 0.1246 18112TIP3 H110910 9.870 3.246 13.089 0.4007 0.2651 0.5685 18112TIP3 H210911 9.810 3.379 13.052 -0.4383 -0.4395 -0.6822 18113TIP3 OH210912 6.066 8.187 0.589 -0.0430 0.0893 -1.0493 18113TIP3 H110913 5.988 8.231 0.555 1.1854 2.4608 -1.0482 18113TIP3 H210914 6.136 8.215 0.531 0.8885 -1.7982 -0.9046 18114TIP3 OH210915 5.471 8.629 1.230 -0.1942 -0.6809 -0.0015 18114TIP3 H110916 5.383 8.627 1.193 -0.2277 1.2810 -0.1289 18114TIP3 H210917 5.463 8.684 1.309 1.3328 1.6805 -1.3609 18115TIP3 OH210918 5.501 4.456 11.128 0.5349 0.2061 0.0308 18115TIP3 H110919 5.476 4.471 11.219 1.0697 0.6695 0.1086 18115TIP3 H210920 5.543 4.538 11.101 -0.7774 0.5574 -1.0427 18116TIP3 OH210921 9.055 6.419 0.093 -0.0956 -0.1501 -0.1384 18116TIP3 H110922 9.139 6.383 0.065 -1.3514 -3.0982 -0.4806 18116TIP3 H210923 9.061 6.424 0.188 1.6199 3.1121 -0.2492 18117TIP3 OH210924 4.630 6.677 1.997 0.1697 -0.3294 -0.3821 18117TIP3 H110925 4.654 6.599 2.048 0.8498 -0.0895 -0.3212 18117TIP3 H210926 4.625 6.646 1.907 -2.2200 -1.0248 -0.0792 18118TIP3 OH210927 0.695 11.362 11.925 0.5347 -0.4382 0.3885 18118TIP3 H110928 0.706 11.322 11.838 -0.2255 -1.2099 0.6213 18118TIP3 H210929 0.608 11.331 11.953 0.4315 0.4644 1.0802 18119TIP3 OH210930 6.228 11.580 9.567 -0.2699 -0.3206 0.6737 18119TIP3 H110931 6.220 11.660 9.619 0.7461 0.5439 -0.4488 18119TIP3 H210932 6.319 11.553 9.578 -0.4029 -0.8912 0.4085 18120TIP3 OH210933 6.514 10.951 9.523 -0.3025 -0.5499 -0.0858 18120TIP3 H110934 6.560 10.872 9.495 1.2141 -0.3552 1.6957 18120TIP3 H210935 6.445 10.920 9.581 0.0963 -0.5980 0.3673 18121TIP3 OH210936 0.997 0.102 8.989 -0.1147 -0.8884 -0.1996 18121TIP3 H110937 1.044 0.021 8.970 -1.8694 -2.5539 1.9830 18121TIP3 H210938 0.916 0.096 8.937 -0.7541 -1.1103 0.7869 18122TIP3 OH210939 9.358 7.455 10.713 -0.0403 0.2146 -0.3592 18122TIP3 H110940 9.327 7.519 10.777 -1.1058 0.9172 -1.5502 18122TIP3 H210941 9.305 7.377 10.730 -0.3038 0.3920 -0.3546 18123TIP3 OH210942 1.815 2.941 10.715 -0.1533 -0.6505 -0.0971 18123TIP3 H110943 1.889 2.884 10.731 0.5143 -0.2944 -1.7396 18123TIP3 H210944 1.768 2.901 10.642 0.3569 0.8656 -1.3247 18124TIP3 OH210945 4.431 0.988 9.384 -0.2324 -0.1613 -0.2650 18124TIP3 H110946 4.521 0.960 9.397 -0.1142 0.3067 -0.0717 18124TIP3 H210947 4.388 0.971 9.468 0.2000 1.5883 0.3431 18125TIP3 OH210948 9.096 2.471 1.476 -0.1531 -0.4982 -0.1498 18125TIP3 H110949 9.128 2.410 1.409 -0.9253 1.0889 -2.0894 18125TIP3 H210950 9.044 2.417 1.535 2.9939 -2.5087 1.0566 18126TIP3 OH210951 10.774 0.128 9.822 0.4605 0.3839 0.1194 18126TIP3 H110952 10.750 0.163 9.736 -0.1658 -1.0133 -0.3055 18126TIP3 H210953 10.732 0.042 9.825 1.3919 -0.0540 1.3785 18127TIP3 OH210954 3.283 2.663 9.772 0.2383 -1.0806 0.3790 18127TIP3 H110955 3.267 2.648 9.865 -0.9128 -3.6388 -0.1430 18127TIP3 H210956 3.364 2.616 9.754 0.4977 -0.5266 0.0980 18128TIP3 OH210957 3.353 9.198 2.618 -0.6937 0.5090 0.2815 18128TIP3 H110958 3.295 9.151 2.677 -1.9578 0.9316 -0.5638 18128TIP3 H210959 3.315 9.183 2.531 0.1740 1.2312 -0.2365 18129TIP3 OH210960 0.358 8.091 13.238 -0.0130 -0.1068 0.3551 18129TIP3 H110961 0.363 8.119 13.147 0.0292 0.6197 0.5699 18129TIP3 H210962 0.450 8.083 13.265 0.0011 -2.0451 -0.1584 18130TIP3 OH210963 8.794 4.979 8.716 -0.7679 -0.3469 0.0877 18130TIP3 H110964 8.767 5.068 8.692 1.3770 0.0587 -1.1105 18130TIP3 H210965 8.715 4.938 8.751 -2.5399 1.1486 -1.8974 18131TIP3 OH210966 0.329 3.584 2.413 0.1828 0.2718 -0.0085 18131TIP3 H110967 0.395 3.566 2.346 -0.6010 -1.2278 -0.4233 18131TIP3 H210968 0.300 3.497 2.441 -2.3355 0.8654 -0.5410 18132TIP3 OH210969 6.628 5.311 0.511 0.1331 -0.8560 -0.3132 18132TIP3 H110970 6.551 5.269 0.474 -0.7182 0.1698 0.2538 18132TIP3 H210971 6.596 5.355 0.590 1.4273 -0.9810 0.3079 18133TIP3 OH210972 10.449 1.109 10.556 0.1041 0.2589 -0.2983 18133TIP3 H110973 10.369 1.159 10.539 0.8608 1.5251 -0.2267 18133TIP3 H210974 10.419 1.018 10.563 -1.3238 0.7065 -0.2877 18134TIP3 OH210975 2.618 4.080 12.773 0.3899 -1.0017 0.4790 18134TIP3 H110976 2.651 4.092 12.684 0.8143 -0.7095 0.6706 18134TIP3 H210977 2.529 4.046 12.761 0.1431 -0.2062 -0.0662 18135TIP3 OH210978 10.915 0.468 1.358 0.3004 0.5151 0.3120 18135TIP3 H110979 10.998 0.438 1.320 -0.7830 -2.2394 -0.1276 18135TIP3 H210980 10.857 0.479 1.282 -0.6071 -0.7470 0.7735 18136TIP3 OH210981 11.418 10.965 1.425 -0.1727 0.2073 0.1038 18136TIP3 H110982 11.355 11.005 1.484 -1.5148 0.6952 -1.5702 18136TIP3 H210983 11.500 10.963 1.474 -1.3789 -0.0795 2.2015 18137TIP3 OH210984 5.448 2.966 12.145 -0.0719 -0.2197 0.1325 18137TIP3 H110985 5.406 2.905 12.084 -1.1016 -1.3464 1.8675 18137TIP3 H210986 5.392 2.965 12.223 0.8054 1.6927 0.8497 18138TIP3 OH210987 6.510 4.109 5.024 -0.1048 0.6890 -0.9719 18138TIP3 H110988 6.416 4.096 5.007 -0.7671 1.1596 1.7471 18138TIP3 H210989 6.514 4.195 5.067 1.2676 -0.1524 0.6952 18139TIP3 OH210990 0.783 5.297 4.343 -0.1138 -0.6253 -0.6570 18139TIP3 H110991 0.711 5.359 4.358 0.5564 -0.1229 0.6784 18139TIP3 H210992 0.826 5.289 4.428 0.6901 -1.8468 -1.1444 18140TIP3 OH210993 8.490 0.165 10.950 -0.9822 0.1445 -0.5472 18140TIP3 H110994 8.432 0.237 10.975 -0.4990 0.2717 0.2392 18140TIP3 H210995 8.431 0.092 10.929 -1.4304 -0.3394 2.0580 18141TIP3 OH210996 1.083 1.505 10.748 -0.5348 -0.2682 -0.3058 18141TIP3 H110997 1.031 1.498 10.828 0.8104 1.2055 0.7633 18141TIP3 H210998 1.070 1.595 10.718 1.5913 0.2741 0.1966 18142TIP3 OH210999 0.703 10.203 4.514 0.1661 0.4968 0.1822 18142TIP3 H111000 0.770 10.156 4.466 -0.6781 -0.1959 -0.3538 18142TIP3 H211001 0.622 10.188 4.464 -0.4896 0.8416 1.1009 18143TIP3 OH211002 11.274 9.037 11.776 -0.2113 0.4565 -0.1915 18143TIP3 H111003 11.331 8.967 11.741 -1.5190 -1.6211 1.5948 18143TIP3 H211004 11.321 9.071 11.852 -1.2206 -1.2669 1.2900 18144TIP3 OH211005 4.286 1.275 3.079 -0.1511 -0.0890 -0.8079 18144TIP3 H111006 4.294 1.272 3.174 -1.8584 -1.4576 -0.6545 18144TIP3 H211007 4.257 1.364 3.059 -0.1868 0.0810 -0.0060 18145TIP3 OH211008 1.588 5.721 0.900 0.3296 -0.0370 0.7437 18145TIP3 H111009 1.671 5.747 0.859 1.3980 0.2173 2.9221 18145TIP3 H211010 1.533 5.694 0.827 2.1701 0.2236 -0.8310 18146TIP3 OH211011 0.062 10.749 5.049 -0.1787 -0.0362 0.6938 18146TIP3 H111012 0.016 10.831 5.034 0.8143 0.2977 -0.6969 18146TIP3 H211013 0.149 10.775 5.081 -0.3395 -0.5995 1.6373 18147TIP3 OH211014 5.694 3.675 10.673 -0.5559 0.2023 -0.2118 18147TIP3 H111015 5.624 3.611 10.685 -2.2041 2.0591 0.5201 18147TIP3 H211016 5.690 3.699 10.580 0.2278 -0.8713 -0.5458 18148TIP3 OH211017 5.260 9.697 11.085 0.3235 0.3037 -0.7459 18148TIP3 H111018 5.187 9.748 11.049 -0.4847 -0.1949 0.1254 18148TIP3 H211019 5.329 9.704 11.019 -0.5419 0.7180 -1.6411 18149TIP3 OH211020 11.448 6.821 3.666 -0.4374 -0.0878 0.3602 18149TIP3 H111021 11.507 6.750 3.639 -0.2061 0.2961 -0.1624 18149TIP3 H211022 11.503 6.899 3.665 -0.3758 -0.0637 2.1220 18150TIP3 OH211023 9.812 10.400 13.527 -0.2319 -0.2081 0.3399 18150TIP3 H111024 9.766 10.484 13.528 0.5551 0.2360 0.3097 18150TIP3 H211025 9.845 10.388 13.616 -0.1355 -0.3683 0.2843 18151TIP3 OH211026 10.426 10.596 11.635 0.1987 0.8923 -0.2472 18151TIP3 H111027 10.404 10.543 11.559 0.8245 -1.0234 0.8078 18151TIP3 H211028 10.485 10.664 11.602 -0.1431 0.5567 -1.5754 18152TIP3 OH211029 8.920 1.957 2.225 0.3059 0.3071 -0.4128 18152TIP3 H111030 9.015 1.968 2.231 0.0941 1.8278 0.6088 18152TIP3 H211031 8.885 2.045 2.234 -1.2146 -0.2399 -0.7908 18153TIP3 OH211032 10.268 3.223 0.813 -0.3965 0.4048 0.0736 18153TIP3 H111033 10.348 3.223 0.866 0.1968 1.4770 -0.7960 18153TIP3 H211034 10.233 3.134 0.823 0.9560 -0.1114 0.3945 18154TIP3 OH211035 10.011 10.946 2.855 -0.0927 -0.1454 0.5269 18154TIP3 H111036 9.973 10.977 2.773 -0.4577 0.6902 0.9891 18154TIP3 H211037 10.015 10.851 2.846 -1.5848 -0.1968 0.1600 18155TIP3 OH211038 10.702 8.980 13.202 -0.2868 -0.1516 0.3911 18155TIP3 H111039 10.647 9.005 13.276 -0.5589 -0.2924 0.2337 18155TIP3 H211040 10.641 8.956 13.133 -0.0638 1.2051 -0.3149 18156TIP3 OH211041 9.463 0.417 13.079 -0.5874 -0.3620 0.3523 18156TIP3 H111042 9.530 0.376 13.133 -0.5060 -0.7507 -0.0332 18156TIP3 H211043 9.414 0.343 13.043 0.9853 -0.3006 -2.1920 18157TIP3 OH211044 7.261 4.557 11.987 0.2483 -0.3229 0.0721 18157TIP3 H111045 7.175 4.562 11.945 -0.2869 -0.0773 1.1763 18157TIP3 H211046 7.260 4.475 12.036 0.1374 0.3103 1.1572 18158TIP3 OH211047 0.381 0.757 2.527 -0.2489 -0.4223 0.2002 18158TIP3 H111048 0.355 0.785 2.615 -0.6900 0.0682 -0.0830 18158TIP3 H211049 0.338 0.673 2.515 0.4305 -0.8641 0.7424 18159TIP3 OH211050 6.390 3.766 11.341 -0.1750 0.6767 0.2179 18159TIP3 H111051 6.327 3.825 11.300 0.4254 0.0655 -1.7153 18159TIP3 H211052 6.462 3.760 11.277 0.0844 -1.5901 0.6364 18160TIP3 OH211053 8.560 0.691 12.516 -0.2891 0.2078 0.3855 18160TIP3 H111054 8.607 0.623 12.469 -0.1939 0.6655 -0.2038 18160TIP3 H211055 8.485 0.712 12.459 0.8597 2.1073 -0.5589 18161TIP3 OH211056 6.256 3.838 1.799 0.0422 0.4695 0.3313 18161TIP3 H111057 6.305 3.764 1.762 2.3869 0.1322 3.6179 18161TIP3 H211058 6.283 3.914 1.748 0.7092 -0.3603 -0.5807 18162TIP3 OH211059 4.974 0.495 3.898 -0.7864 0.1115 -0.0157 18162TIP3 H111060 4.998 0.585 3.873 -2.6773 0.5319 -0.5069 18162TIP3 H211061 5.051 0.443 3.877 0.8845 1.8027 1.5823 18163TIP3 OH211062 0.489 2.715 1.257 0.0903 -0.2980 -0.1657 18163TIP3 H111063 0.416 2.654 1.253 0.0780 -0.2918 -0.0537 18163TIP3 H211064 0.458 2.793 1.210 0.3057 -0.5808 -0.7749 18164TIP3 OH211065 1.838 4.677 2.477 0.5528 -0.3786 -0.0170 18164TIP3 H111066 1.768 4.734 2.445 0.9508 0.7461 1.0455 18164TIP3 H211067 1.854 4.616 2.405 -1.2701 -0.4468 -0.4054 18165TIP3 OH211068 6.753 2.936 1.918 -0.1362 0.0845 -0.0540 18165TIP3 H111069 6.689 2.892 1.974 -0.6726 -0.1609 -0.8420 18165TIP3 H211070 6.820 2.870 1.901 0.3928 0.3748 0.8594 18166TIP3 OH211071 11.523 10.558 4.474 -0.0340 0.2092 -0.1497 18166TIP3 H111072 11.504 10.466 4.493 0.6628 0.2245 0.7024 18166TIP3 H211073 11.443 10.605 4.496 0.5319 0.1418 2.2489 18167TIP3 OH211074 8.850 7.705 0.426 -0.0460 0.3857 0.1202 18167TIP3 H111075 8.894 7.781 0.463 -0.8160 0.0444 1.8205 18167TIP3 H211076 8.776 7.689 0.484 -1.9087 0.3767 -2.1034 18168TIP3 OH211077 6.518 7.805 2.845 0.2708 -1.1816 -0.1855 18168TIP3 H111078 6.491 7.883 2.893 0.9617 -1.0939 0.0716 18168TIP3 H211079 6.437 7.770 2.808 -0.1268 -0.6933 0.2170 18169TIP3 OH211080 5.365 0.664 1.560 -0.0718 0.0876 -0.3182 18169TIP3 H111081 5.460 0.653 1.568 0.2155 0.7931 -2.3831 18169TIP3 H211082 5.336 0.588 1.510 -0.3408 0.7440 -1.1686 18170TIP3 OH211083 6.235 0.343 1.883 0.2348 -0.1034 -0.4649 18170TIP3 H111084 6.289 0.367 1.808 2.6119 -0.6385 0.9514 18170TIP3 H211085 6.217 0.426 1.928 0.7242 -0.0166 -0.4288 18171TIP3 OH211086 8.233 1.408 10.975 -0.6112 -0.3092 -0.4806 18171TIP3 H111087 8.317 1.455 10.977 -0.7070 -0.1525 1.1624 18171TIP3 H211088 8.249 1.334 10.917 1.0397 -0.8961 0.6255 18172TIP3 OH211089 7.592 10.651 10.110 0.0898 0.3258 -0.3607 18172TIP3 H111090 7.585 10.614 10.023 0.9682 -1.5563 0.3220 18172TIP3 H211091 7.667 10.607 10.150 -0.7840 0.5054 1.6385 18173TIP3 OH211092 5.899 1.626 3.063 -0.6845 -0.3820 -0.1413 18173TIP3 H111093 5.908 1.605 3.156 -1.0906 0.4317 0.0890 18173TIP3 H211094 5.823 1.684 3.058 -0.8844 -0.6960 -1.0307 18174TIP3 OH211095 8.277 1.767 9.782 0.4475 -0.0763 -0.2301 18174TIP3 H111096 8.237 1.843 9.823 -1.6463 -1.5457 0.5794 18174TIP3 H211097 8.343 1.737 9.845 -0.6848 -0.5672 0.7491 18175TIP3 OH211098 6.159 6.897 3.160 0.0593 0.1976 -0.0334 18175TIP3 H111099 6.213 6.878 3.083 -0.2373 1.5109 -0.5924 18175TIP3 H211100 6.071 6.913 3.124 -0.3737 -0.4448 0.7159 18176TIP3 OH211101 0.616 9.141 8.454 0.0816 0.2522 0.0002 18176TIP3 H111102 0.617 9.069 8.391 -1.0917 -0.5578 0.8637 18176TIP3 H211103 0.523 9.162 8.465 0.3900 1.8264 -0.1300 18177TIP3 OH211104 5.044 11.540 10.186 0.1306 -0.4154 -0.4619 18177TIP3 H111105 5.092 11.545 10.103 -2.2791 1.4210 -1.8835 18177TIP3 H211106 5.095 11.594 10.246 0.6014 0.3278 -1.4936 18178TIP3 OH211107 6.043 1.210 0.741 0.5301 -0.1521 -0.1585 18178TIP3 H111108 6.118 1.188 0.796 1.8877 1.0247 -1.4279 18178TIP3 H211109 6.040 1.141 0.675 1.1279 0.3248 -0.6905 18179TIP3 OH211110 9.712 11.251 2.020 -0.2587 -0.1031 -0.2966 18179TIP3 H111111 9.640 11.256 1.957 -0.6058 0.9153 0.1419 18179TIP3 H211112 9.776 11.193 1.980 -1.5726 -1.5048 -0.4429 18180TIP3 OH211113 4.552 4.702 0.051 -0.1683 -0.6098 0.3069 18180TIP3 H111114 4.643 4.674 0.063 -0.5657 -0.8804 3.7764 18180TIP3 H211115 4.500 4.624 0.071 -1.1791 0.3046 1.3871 18181TIP3 OH211116 1.294 1.894 13.436 -0.3866 1.3152 -0.3932 18181TIP3 H111117 1.374 1.940 13.408 0.3395 0.3674 0.0539 18181TIP3 H211118 1.291 1.909 13.531 1.6742 -2.1313 0.3877 18182TIP3 OH211119 7.913 3.346 10.684 0.2106 0.4469 -0.4634 18182TIP3 H111120 7.992 3.355 10.630 0.3254 -0.6461 -0.5054 18182TIP3 H211121 7.907 3.428 10.732 1.6351 0.3855 -0.1344 18183TIP3 OH211122 4.714 3.031 10.941 -0.7714 -0.4720 0.3183 18183TIP3 H111123 4.620 3.049 10.951 -0.9232 -1.1884 0.2006 18183TIP3 H211124 4.744 3.099 10.881 -1.3900 -0.7281 -0.2949 18184TIP3 OH211125 10.287 11.468 8.482 -0.3854 -0.0797 0.1367 18184TIP3 H111126 10.237 11.507 8.411 -0.4012 0.9722 0.7042 18184TIP3 H211127 10.378 11.490 8.462 -0.4373 0.7076 0.7199 18185TIP3 OH211128 11.053 9.453 11.340 0.2347 -0.0771 0.4498 18185TIP3 H111129 10.993 9.466 11.266 1.2161 0.3044 -0.3125 18185TIP3 H211130 11.046 9.360 11.361 0.3530 -0.3238 -0.5205 18186TIP3 OH211131 0.141 3.989 9.061 -0.0055 -0.2251 0.1875 18186TIP3 H111132 0.184 4.010 8.978 2.9524 -3.6398 0.5959 18186TIP3 H211133 0.176 4.053 9.123 -0.9444 1.2995 -0.8080 18187TIP3 OH211134 10.989 2.037 2.055 0.1953 -0.0896 -0.4480 18187TIP3 H111135 10.911 2.063 2.104 1.8528 1.5685 1.4945 18187TIP3 H211136 10.995 1.942 2.069 0.4457 0.2647 2.5088 18188TIP3 OH211137 7.425 0.743 12.157 -0.2600 0.3366 0.2708 18188TIP3 H111138 7.473 0.821 12.186 0.2622 0.2641 -0.3763 18188TIP3 H211139 7.335 0.759 12.182 -0.3044 1.5213 -0.5746 18189TIP3 OH211140 2.426 9.217 1.317 -0.1210 -0.1525 -0.0935 18189TIP3 H111141 2.449 9.153 1.385 -3.3477 -1.8926 -0.4378 18189TIP3 H211142 2.350 9.263 1.352 0.2026 1.2919 -1.2089 18190TIP3 OH211143 2.920 10.278 12.371 0.1986 -0.0291 0.1480 18190TIP3 H111144 2.896 10.287 12.279 1.1244 -0.3951 -0.1423 18190TIP3 H211145 3.001 10.226 12.369 -1.0198 -2.1180 1.2754 18191TIP3 OH211146 0.217 7.371 10.580 -0.4844 -0.0584 -0.2837 18191TIP3 H111147 0.260 7.422 10.649 0.8609 1.0247 -1.8244 18191TIP3 H211148 0.141 7.424 10.555 0.5495 0.9458 -1.4366 18192TIP3 OH211149 5.123 6.047 0.959 0.0965 0.3622 -0.2347 18192TIP3 H111150 5.105 5.960 0.924 0.2598 1.2026 -2.5933 18192TIP3 H211151 5.197 6.079 0.907 1.2839 1.2231 1.8486 18193TIP3 OH211152 9.954 8.142 11.476 0.3205 0.0561 -0.4563 18193TIP3 H111153 9.911 8.197 11.541 -0.3526 -2.0626 0.9984 18193TIP3 H211154 9.925 8.053 11.497 2.5647 -1.0577 -1.7186 18194TIP3 OH211155 8.027 2.409 13.139 0.4487 0.4751 -0.5906 18194TIP3 H111156 8.053 2.353 13.066 -0.8025 -1.0796 0.0878 18194TIP3 H211157 8.046 2.498 13.109 3.2227 -0.2858 -1.4242 18195TIP3 OH211158 9.928 2.986 13.069 0.0388 0.8645 0.0383 18195TIP3 H111159 10.017 2.961 13.045 -0.7483 -0.3772 -1.7731 18195TIP3 H211160 9.883 2.997 12.985 -2.0457 -0.5234 0.9047 18196TIP3 OH211161 3.566 0.887 2.533 0.6743 0.2008 0.2704 18196TIP3 H111162 3.629 0.893 2.461 -0.0144 2.0429 -0.2443 18196TIP3 H211163 3.599 0.817 2.588 0.7314 -1.9604 -2.3221 18197TIP3 OH211164 2.990 4.609 12.733 -0.0533 0.2119 -0.1378 18197TIP3 H111165 3.005 4.600 12.827 1.8218 0.0536 -0.4218 18197TIP3 H211166 2.938 4.531 12.709 1.7134 -1.1684 0.3337 18198TIP3 OH211167 9.636 2.059 13.332 0.9727 -0.3646 0.1634 18198TIP3 H111168 9.594 2.127 13.384 0.2852 -0.2526 -0.5356 18198TIP3 H211169 9.723 2.094 13.313 1.1486 -0.3077 1.0317 18199TIP3 OH211170 0.804 1.130 3.514 -0.1243 0.5710 -0.5768 18199TIP3 H111171 0.836 1.047 3.477 0.4808 1.2271 -1.5611 18199TIP3 H211172 0.880 1.166 3.559 -0.9193 -0.3483 1.6456 18200TIP3 OH211173 11.041 5.905 12.470 -0.1614 0.7153 -0.5001 18200TIP3 H111174 11.114 5.853 12.436 1.2286 0.7453 2.1356 18200TIP3 H211175 10.963 5.861 12.437 0.9906 0.1123 -2.6375 18201TIP3 OH211176 3.435 8.213 12.235 -0.3302 0.0459 0.3071 18201TIP3 H111177 3.497 8.207 12.162 -0.6293 3.0988 -0.3324 18201TIP3 H211178 3.485 8.181 12.311 0.7068 -1.1331 -0.8221 18202TIP3 OH211179 5.867 6.334 13.369 0.3325 -0.2294 0.3639 18202TIP3 H111180 5.842 6.379 13.288 2.7216 -1.1302 -1.0066 18202TIP3 H211181 5.945 6.381 13.398 -1.0002 0.6499 2.7372 18203TIP3 OH211182 10.461 7.161 11.410 0.1070 -0.6526 0.1597 18203TIP3 H111183 10.416 7.124 11.486 0.7827 -1.3501 0.2281 18203TIP3 H211184 10.405 7.233 11.382 -1.5628 -2.0927 -0.3484 18204TIP3 OH211185 10.224 6.431 10.287 0.1081 -0.1758 0.3391 18204TIP3 H111186 10.232 6.450 10.381 -0.3042 -1.7173 0.7141 18204TIP3 H211187 10.315 6.425 10.256 0.2638 -0.7031 0.8780 18205TIP3 OH211188 1.638 3.893 11.557 0.1194 0.7799 -0.0880 18205TIP3 H111189 1.571 3.828 11.574 1.3562 -0.0381 2.0957 18205TIP3 H211190 1.710 3.844 11.516 -0.0843 1.3997 -1.2390 18206TIP3 OH211191 0.273 10.157 1.815 0.0329 0.6263 -0.0211 18206TIP3 H111192 0.360 10.159 1.776 1.0113 -2.8196 1.5409 18206TIP3 H211193 0.251 10.249 1.831 2.4345 1.7354 -2.3283 18207TIP3 OH211194 2.940 1.138 12.786 0.4154 -0.0635 -0.5000 18207TIP3 H111195 2.855 1.162 12.750 0.5181 1.0288 -0.0777 18207TIP3 H211196 2.979 1.222 12.811 -0.1120 -0.7598 3.1787 18208TIP3 OH211197 10.408 2.886 12.115 0.3551 0.3539 -0.1046 18208TIP3 H111198 10.410 2.807 12.061 0.6633 -0.4081 0.9876 18208TIP3 H211199 10.494 2.889 12.155 0.5047 1.5161 -0.4785 18209TIP3 OH211200 7.868 8.787 4.718 -0.3309 0.4427 0.3956 18209TIP3 H111201 7.859 8.700 4.680 -0.7718 -0.2874 2.0667 18209TIP3 H211202 7.867 8.772 4.812 1.0394 2.1214 0.7375 18210TIP3 OH211203 11.381 5.009 12.775 -0.0237 -0.3768 0.1567 18210TIP3 H111204 11.437 4.945 12.731 -0.0157 -0.8113 0.7941 18210TIP3 H211205 11.293 4.972 12.770 -0.7932 1.4258 -3.0622 18211TIP3 OH211206 8.484 9.526 9.256 -0.0681 -0.0605 0.4451 18211TIP3 H111207 8.551 9.540 9.322 0.0726 -0.8820 0.4858 18211TIP3 H211208 8.431 9.453 9.290 -1.2021 0.8067 0.5817 18212TIP3 OH211209 5.306 5.308 4.238 0.1250 -0.2495 -0.7614 18212TIP3 H111210 5.219 5.282 4.209 -0.4627 -1.1317 1.5769 18212TIP3 H211211 5.345 5.228 4.273 1.5061 0.3507 -0.8433 18213TIP3 OH211212 3.408 4.186 2.690 0.3457 -0.2764 0.0285 18213TIP3 H111213 3.397 4.171 2.784 -0.1883 -0.7744 -0.1119 18213TIP3 H211214 3.329 4.233 2.664 0.9829 0.8366 0.0269 18214TIP3 OH211215 1.913 10.483 10.833 0.0332 0.1403 -0.2321 18214TIP3 H111216 1.872 10.396 10.835 -0.2738 0.2877 -0.1637 18214TIP3 H211217 1.893 10.517 10.745 0.0377 0.1973 -0.2113 18215TIP3 OH211218 9.593 4.710 11.233 -0.0467 0.0814 -0.4607 18215TIP3 H111219 9.578 4.645 11.302 -0.2124 -0.5391 -1.0660 18215TIP3 H211220 9.637 4.782 11.278 1.3323 -0.9864 0.0022 18216TIP3 OH211221 2.665 0.842 10.834 -0.3981 0.6617 0.1073 18216TIP3 H111222 2.721 0.862 10.759 1.0186 -0.7841 0.7181 18216TIP3 H211223 2.592 0.903 10.827 -0.5536 0.2766 -2.7050 18217TIP3 OH211224 3.173 2.370 12.475 -0.1810 -0.0680 0.1210 18217TIP3 H111225 3.205 2.322 12.551 -2.4659 -0.3658 1.0022 18217TIP3 H211226 3.251 2.402 12.431 1.2519 -0.8687 1.9640 18218TIP3 OH211227 1.985 6.456 0.576 -0.6099 0.2085 -0.4439 18218TIP3 H111228 1.929 6.466 0.499 -0.3560 0.0011 -0.6617 18218TIP3 H211229 2.000 6.361 0.582 -0.6975 0.2167 -0.0885 18219TIP3 OH211230 7.335 5.648 11.615 -0.3961 -0.1198 0.0235 18219TIP3 H111231 7.258 5.698 11.587 -0.2730 -0.8299 -1.6908 18219TIP3 H211232 7.356 5.592 11.541 1.4389 -0.3722 0.6786 18220TIP3 OH211233 8.838 1.207 1.286 0.8507 0.3642 -0.0668 18220TIP3 H111234 8.914 1.225 1.341 -0.6680 0.5930 2.1151 18220TIP3 H211235 8.765 1.201 1.348 -0.6844 -1.3345 -1.8989 18221TIP3 OH211236 9.221 4.328 10.504 0.5202 -0.1849 -0.1399 18221TIP3 H111237 9.191 4.400 10.559 0.5821 -1.2157 1.2911 18221TIP3 H211238 9.250 4.370 10.423 1.3466 1.4833 0.9648 18222TIP3 OH211239 1.348 2.750 3.403 -0.2782 -0.0204 0.2767 18222TIP3 H111240 1.423 2.807 3.419 -0.1172 -0.3525 0.7242 18222TIP3 H211241 1.281 2.780 3.464 0.1579 -0.9557 1.2466 18223TIP3 OH211242 3.871 3.416 0.091 -0.4563 0.4323 -0.4062 18223TIP3 H111243 3.884 3.335 0.139 -1.5928 0.0502 -0.7071 18223TIP3 H211244 3.935 3.477 0.128 -0.5608 -0.1741 0.8220 18224TIP3 OH211245 8.130 9.790 12.050 -0.8361 0.0871 -0.0689 18224TIP3 H111246 8.082 9.834 11.979 0.5109 0.7606 -0.5974 18224TIP3 H211247 8.199 9.741 12.005 0.1318 0.6461 0.7798 18225TIP3 OH211248 11.157 11.452 13.184 -0.0587 -0.3581 -0.4716 18225TIP3 H111249 11.191 11.491 13.104 -0.4737 -1.3542 -1.1636 18225TIP3 H211250 11.166 11.358 13.170 -2.2937 -0.6506 -0.3714 18226TIP3 OH211251 6.371 10.025 2.849 -0.1744 -0.1443 0.3047 18226TIP3 H111252 6.306 10.041 2.918 0.0266 3.0676 -0.1011 18226TIP3 H211253 6.322 9.978 2.782 -2.0156 1.6989 0.2536 18227TIP3 OH211254 3.068 4.921 2.499 0.6372 -0.1691 0.1025 18227TIP3 H111255 3.153 4.960 2.479 1.2316 -0.6086 1.6076 18227TIP3 H211256 3.075 4.830 2.469 0.4740 -0.0420 -0.3253 18228TIP3 OH211257 8.966 10.689 11.107 0.3745 -0.6874 -0.3329 18228TIP3 H111258 8.880 10.652 11.127 -0.2404 -0.5895 -2.5114 18228TIP3 H211259 8.949 10.783 11.095 1.0025 -0.4923 0.2116 18229TIP3 OH211260 5.606 9.204 9.529 -0.3131 -0.2804 -0.5263 18229TIP3 H111261 5.605 9.212 9.434 0.2534 1.0853 -0.4309 18229TIP3 H211262 5.518 9.174 9.551 -0.3084 -1.0579 -1.5029 18230TIP3 OH211263 8.836 5.371 11.521 -0.3265 0.1677 -0.1243 18230TIP3 H111264 8.883 5.288 11.514 -1.1065 -0.4610 1.7529 18230TIP3 H211265 8.792 5.381 11.436 2.6089 0.4983 -1.7521 18231TIP3 OH211266 9.841 11.481 12.020 -0.6201 -0.0163 0.4904 18231TIP3 H111267 9.815 11.550 12.081 -0.7812 0.1675 0.2145 18231TIP3 H211268 9.893 11.526 11.953 -0.6206 -0.1811 0.3772 18232TIP3 OH211269 2.765 11.084 11.604 0.4078 0.3628 -0.4075 18232TIP3 H111270 2.790 11.114 11.691 -1.2869 2.3280 -0.5132 18232TIP3 H211271 2.707 11.010 11.620 1.5322 -0.4506 0.0318 18233TIP3 OH211272 6.794 0.622 11.208 -0.3800 -0.2914 -0.4022 18233TIP3 H111273 6.830 0.536 11.228 2.6309 1.2989 1.6861 18233TIP3 H211274 6.711 0.625 11.256 -1.0188 -2.2781 -1.2683 18234TIP3 OH211275 9.106 0.417 13.225 0.2013 0.3172 0.6109 18234TIP3 H111276 9.025 0.369 13.240 0.7738 -0.8076 0.1990 18234TIP3 H211277 9.125 0.461 13.308 -1.5619 1.7597 0.3117 18235TIP3 OH211278 3.269 1.320 4.435 0.2071 -0.2284 0.5927 18235TIP3 H111279 3.324 1.394 4.408 -0.5234 0.4254 0.8577 18235TIP3 H211280 3.315 1.283 4.511 0.9885 -0.5561 -0.0198 18236TIP3 OH211281 11.061 3.110 4.414 -0.0292 0.0223 0.0108 18236TIP3 H111282 11.025 3.042 4.472 0.7257 -1.4474 -1.1826 18236TIP3 H211283 11.137 3.143 4.461 -0.6059 0.3202 0.7634 18237TIP3 OH211284 7.027 1.217 10.814 0.2711 -0.5476 -0.8215 18237TIP3 H111285 7.002 1.163 10.738 -0.9980 0.9504 -1.5343 18237TIP3 H211286 6.963 1.288 10.814 0.9446 0.1071 1.0136 18238TIP3 OH211287 11.619 0.986 9.422 0.1676 -0.1118 -0.4332 18238TIP3 H111288 11.689 0.937 9.379 1.3422 -0.2307 1.4818 18238TIP3 H211289 11.539 0.945 9.391 1.0388 -1.6534 -0.7688 18239TIP3 OH211290 3.626 11.477 0.893 -0.2114 -0.3252 -0.4215 18239TIP3 H111291 3.643 11.536 0.819 -1.3729 -0.0278 -0.4686 18239TIP3 H211292 3.613 11.536 0.968 -0.3986 -0.5648 -0.2632 18240TIP3 OH211293 4.999 6.518 2.337 0.0071 0.0652 0.1794 18240TIP3 H111294 5.034 6.546 2.252 -0.9074 0.4178 -0.0885 18240TIP3 H211295 4.905 6.532 2.330 -0.0200 0.6171 1.4567 18241TIP3 OH211296 6.882 3.701 4.172 0.1510 -0.6201 -0.4396 18241TIP3 H111297 6.947 3.667 4.234 -1.3251 -0.9733 0.9777 18241TIP3 H211298 6.886 3.641 4.098 0.4612 -1.4640 0.2454 18242TIP3 OH211299 9.722 3.053 1.355 -0.1156 0.1834 -0.1051 18242TIP3 H111300 9.652 3.101 1.400 1.1525 3.2308 -1.1732 18242TIP3 H211301 9.705 2.961 1.378 -2.2795 1.1057 2.6513 18243TIP3 OH211302 0.747 9.518 3.172 -0.2728 0.5930 -0.5077 18243TIP3 H111303 0.707 9.478 3.095 -1.0557 -1.5528 0.8968 18243TIP3 H211304 0.673 9.539 3.229 0.1373 3.9539 -1.0336 18244TIP3 OH211305 5.593 0.662 0.262 0.2358 -1.1354 -0.6232 18244TIP3 H111306 5.554 0.582 0.228 -0.7312 -0.1922 -1.8065 18244TIP3 H211307 5.610 0.716 0.184 0.2440 0.0881 0.1941 18245TIP3 OH211308 0.760 9.001 12.768 -0.3506 -0.0712 0.0209 18245TIP3 H111309 0.757 9.094 12.746 -0.2486 0.9415 3.5882 18245TIP3 H211310 0.668 8.974 12.773 -0.3936 -0.0203 -0.5098 18246TIP3 OH211311 0.712 1.297 12.365 0.0706 -0.3363 0.1027 18246TIP3 H111312 0.793 1.345 12.379 -0.8642 1.5135 -0.4670 18246TIP3 H211313 0.663 1.350 12.301 -2.0907 -0.7293 1.3262 18247TIP3 OH211314 9.611 1.965 2.259 -0.1689 0.1706 -0.2760 18247TIP3 H111315 9.642 2.018 2.331 -0.8563 -0.8024 0.7790 18247TIP3 H211316 9.516 1.961 2.271 -0.1392 -1.2518 -0.3203 18248TIP3 OH211317 1.821 8.102 9.300 -0.1738 -0.0451 0.0582 18248TIP3 H111318 1.840 8.155 9.222 1.3131 1.1046 1.1386 18248TIP3 H211319 1.728 8.081 9.292 -0.5531 1.7890 -1.0013 18249TIP3 OH211320 0.896 2.313 2.743 0.1807 0.1849 -0.3973 18249TIP3 H111321 0.826 2.272 2.692 -0.3349 -0.4941 0.8044 18249TIP3 H211322 0.976 2.278 2.704 -0.1989 -0.3871 -0.6926 18250TIP3 OH211323 3.908 10.410 10.133 0.0247 -0.8954 0.4403 18250TIP3 H111324 3.883 10.408 10.226 0.5860 1.3034 0.7019 18250TIP3 H211325 3.994 10.453 10.133 -0.7335 0.7396 -1.1926 18251TIP3 OH211326 11.255 6.252 2.490 -0.5007 0.3697 -0.2064 18251TIP3 H111327 11.186 6.271 2.553 -0.4999 -0.5437 0.0874 18251TIP3 H211328 11.209 6.218 2.413 -0.3956 -0.1057 -0.0631 18252TIP3 OH211329 9.810 8.281 12.790 0.1788 -0.5216 -0.4238 18252TIP3 H111330 9.731 8.335 12.790 1.8408 2.1070 0.7116 18252TIP3 H211331 9.856 8.304 12.710 0.6749 -0.6639 -0.1853 18253TIP3 OH211332 11.001 6.745 10.215 -0.3081 -0.0411 -0.0338 18253TIP3 H111333 11.026 6.815 10.156 1.0097 -0.6917 -0.2745 18253TIP3 H211334 11.025 6.777 10.302 -1.7500 0.6914 0.1214 18254TIP3 OH211335 2.809 6.161 12.472 -0.1549 0.1486 -0.5383 18254TIP3 H111336 2.859 6.170 12.553 -0.4344 -0.5603 -0.2801 18254TIP3 H211337 2.868 6.192 12.404 0.5643 -0.5002 -0.2195 18255TIP3 OH211338 7.546 0.463 12.237 0.0800 0.3277 0.2038 18255TIP3 H111339 7.490 0.539 12.220 -0.8504 -0.7676 -1.9557 18255TIP3 H211340 7.611 0.495 12.299 -1.6246 2.2493 1.1040 18256TIP3 OH211341 11.326 8.713 3.135 -0.4141 0.4362 -0.8930 18256TIP3 H111342 11.370 8.753 3.060 0.3945 0.1837 -0.5576 18256TIP3 H211343 11.378 8.636 3.156 -0.6102 0.5261 -0.0410 18257TIP3 OH211344 6.916 1.376 9.582 0.0381 0.0820 -0.1447 18257TIP3 H111345 6.952 1.305 9.530 3.6733 -0.3408 2.6010 18257TIP3 H211346 6.847 1.335 9.634 0.4943 -0.8790 -0.2785 18258TIP3 OH211347 10.307 11.169 5.141 1.0237 -0.5480 0.2618 18258TIP3 H111348 10.258 11.087 5.143 0.8884 -0.4720 0.1525 18258TIP3 H211349 10.388 11.147 5.093 0.1438 -0.1737 -1.4819 18259TIP3 OH211350 0.870 4.263 12.457 -0.1817 -0.1883 0.2961 18259TIP3 H111351 0.926 4.333 12.490 1.1535 -0.4050 -1.3812 18259TIP3 H211352 0.781 4.291 12.480 0.4364 1.1879 1.1780 18260TIP3 OH211353 4.370 7.374 12.955 -0.3339 -0.2809 -0.2733 18260TIP3 H111354 4.395 7.303 12.896 -0.9736 1.4141 -2.7263 18260TIP3 H211355 4.438 7.374 13.023 0.4539 -2.3003 -0.9866 18261TIP3 OH211356 0.729 3.067 12.121 0.2994 0.2312 0.0243 18261TIP3 H111357 0.711 2.988 12.171 2.0764 0.4267 1.0735 18261TIP3 H211358 0.803 3.108 12.167 -0.1499 2.1575 -0.8567 18262TIP3 OH211359 8.017 2.583 9.595 -0.3714 -0.0203 -0.0678 18262TIP3 H111360 7.973 2.620 9.671 -0.7853 0.6954 -0.6443 18262TIP3 H211361 7.969 2.618 9.520 -0.3018 -1.1278 -0.6539 18263TIP3 OH211362 9.933 11.557 8.656 0.1934 0.1105 -0.0429 18263TIP3 H111363 10.001 11.589 8.597 0.5344 -0.0134 0.2792 18263TIP3 H211364 9.892 11.485 8.607 0.5406 -0.0583 -0.0916 18264TIP3 OH211365 7.441 0.407 1.215 0.0308 -0.3736 -0.1289 18264TIP3 H111366 7.403 0.454 1.289 1.0820 1.2077 -0.5485 18264TIP3 H211367 7.449 0.316 1.245 1.2418 0.3891 2.0180 18265TIP3 OH211368 6.633 1.362 4.154 -0.0958 0.2302 -0.5220 18265TIP3 H111369 6.728 1.352 4.144 0.2666 2.3280 0.1872 18265TIP3 H211370 6.600 1.273 4.161 1.5994 -0.6602 -2.5709 18266TIP3 OH211371 11.057 1.799 10.589 -0.1952 0.0765 0.2186 18266TIP3 H111372 11.097 1.719 10.554 0.3899 -0.2192 1.5189 18266TIP3 H211373 10.983 1.768 10.640 0.0703 0.3504 0.7765 18267TIP3 OH211374 9.485 6.388 12.255 -0.2212 -0.3146 0.0854 18267TIP3 H111375 9.405 6.406 12.305 0.1667 -0.8092 0.8987 18267TIP3 H211376 9.510 6.299 12.280 0.8149 -0.0134 0.1665 18268TIP3 OH211377 2.167 3.156 0.393 0.3914 -0.2681 0.5208 18268TIP3 H111378 2.109 3.193 0.327 1.9145 -1.6801 -1.7522 18268TIP3 H211379 2.242 3.215 0.395 0.8124 -0.7744 0.1773 18269TIP3 OH211380 8.625 10.394 3.904 0.1634 -0.1705 -0.3566 18269TIP3 H111381 8.558 10.458 3.882 -0.7185 -1.4457 -1.5434 18269TIP3 H211382 8.607 10.319 3.847 -0.0107 -2.2654 2.2371 18270TIP3 OH211383 0.700 0.328 10.876 0.3950 -0.6355 0.6854 18270TIP3 H111384 0.760 0.389 10.919 0.0747 -0.0381 0.2998 18270TIP3 H211385 0.682 0.261 10.942 -0.8550 0.7732 1.8569 18271TIP3 OH211386 8.825 8.281 1.695 -0.3873 -0.6050 -0.2126 18271TIP3 H111387 8.900 8.338 1.680 0.1798 -1.7846 -2.1980 18271TIP3 H211388 8.861 8.193 1.698 -1.7122 -1.3264 -2.3923 18272TIP3 OH211389 1.621 6.897 9.178 0.8343 -0.4864 -0.3808 18272TIP3 H111390 1.557 6.828 9.161 0.4832 0.2400 -2.1977 18272TIP3 H211391 1.664 6.911 9.094 2.4394 0.0155 0.4751 18273TIP3 OH211392 4.579 3.100 0.794 -0.3570 0.7298 0.2880 18273TIP3 H111393 4.584 3.076 0.702 -1.2246 -0.9634 0.6367 18273TIP3 H211394 4.652 3.161 0.807 0.2474 0.4118 -1.3257 18274TIP3 OH211395 2.909 10.025 10.472 -0.2782 0.4519 -0.1160 18274TIP3 H111396 2.928 9.961 10.404 2.5010 0.5532 0.4409 18274TIP3 H211397 2.897 9.973 10.552 -0.5014 0.4973 -0.1195 18275TIP3 OH211398 5.898 0.654 2.619 0.0547 -0.4543 -0.3765 18275TIP3 H111399 5.896 0.728 2.558 2.3384 0.6043 0.7308 18275TIP3 H211400 5.948 0.586 2.574 1.6909 0.3064 0.2238 18276TIP3 OH211401 6.117 7.165 11.311 -0.9880 0.5856 -0.3746 18276TIP3 H111402 6.109 7.070 11.303 0.5192 0.4721 -1.0804 18276TIP3 H211403 6.061 7.188 11.384 0.8586 -1.2626 1.8032 18277TIP3 OH211404 0.901 7.496 4.331 0.3169 -0.0472 -0.3126 18277TIP3 H111405 0.939 7.578 4.299 -0.1144 0.3825 0.2765 18277TIP3 H211406 0.897 7.507 4.426 -0.0020 -0.6424 -0.2561 18278TIP3 OH211407 8.903 11.120 1.725 0.0542 0.2202 0.1714 18278TIP3 H111408 8.906 11.153 1.635 -0.7914 -0.3842 -0.0907 18278TIP3 H211409 8.905 11.025 1.716 -2.8220 0.0379 0.6077 18279TIP3 OH211410 3.880 9.954 3.113 0.0263 -0.1607 0.8564 18279TIP3 H111411 3.837 10.039 3.115 -0.7741 -0.4597 -1.0815 18279TIP3 H211412 3.851 9.910 3.192 -0.8376 0.7644 1.0680 18280TIP3 OH211413 5.687 6.867 9.388 0.8335 0.5405 -0.5410 18280TIP3 H111414 5.689 6.843 9.295 0.8566 0.4426 -0.5150 18280TIP3 H211415 5.721 6.790 9.434 0.5238 0.4674 -0.4278 18281TIP3 OH211416 10.130 9.958 0.105 -0.5231 -0.3943 0.7064 18281TIP3 H111417 10.185 10.036 0.103 -2.2415 0.8804 0.3260 18281TIP3 H211418 10.099 9.948 0.015 -2.3654 0.0531 1.2510 18282TIP3 OH211419 2.001 2.424 11.656 -0.3406 -0.1317 0.4023 18282TIP3 H111420 2.063 2.492 11.685 -0.2157 -0.4872 0.9802 18282TIP3 H211421 2.046 2.380 11.584 -0.4726 0.4741 -0.0573 18283TIP3 OH211422 3.312 0.107 13.521 -0.5725 -0.1880 -0.0168 18283TIP3 H111423 3.327 0.052 13.598 1.4346 -0.1819 -0.3467 18283TIP3 H211424 3.262 0.051 13.461 0.0773 -1.0962 0.2731 18284TIP3 OH211425 9.699 3.473 12.409 0.8001 0.2739 0.4132 18284TIP3 H111426 9.766 3.441 12.348 0.4911 2.0544 -0.9455 18284TIP3 H211427 9.679 3.561 12.378 -2.1790 -0.1668 0.7849 18285TIP3 OH211428 2.143 9.377 11.922 -0.3501 -0.5000 0.2568 18285TIP3 H111429 2.107 9.438 11.987 1.7008 -0.8727 1.8446 18285TIP3 H211430 2.113 9.291 11.951 -1.7075 -0.4658 -0.9302 18286TIP3 OH211431 11.211 7.541 13.003 -0.0127 0.1402 1.0289 18286TIP3 H111432 11.256 7.457 13.004 -0.4963 -0.1385 2.4026 18286TIP3 H211433 11.279 7.606 13.021 0.3442 0.0469 0.0590 18287TIP3 OH211434 4.277 7.484 2.635 0.1019 0.4541 0.2177 18287TIP3 H111435 4.339 7.547 2.600 -0.5677 2.0795 1.7897 18287TIP3 H211436 4.253 7.519 2.720 -0.9915 -1.4931 0.7665 18288TIP3 OH211437 3.096 2.297 10.249 -0.7124 -0.2606 0.2689 18288TIP3 H111438 3.079 2.295 10.154 -2.4601 1.7916 0.4496 18288TIP3 H211439 3.157 2.369 10.261 0.0106 -0.9302 0.6594 18289TIP3 OH211440 6.020 3.046 2.143 0.0974 -0.3491 0.2045 18289TIP3 H111441 6.096 3.003 2.105 1.2145 1.6759 -0.0096 18289TIP3 H211442 5.972 3.081 2.068 1.1793 1.8409 0.4538 18290TIP3 OH211443 1.165 1.891 3.775 -0.1459 0.1301 -0.3066 18290TIP3 H111444 1.194 1.913 3.863 1.6140 -0.6487 -0.6589 18290TIP3 H211445 1.071 1.913 3.775 0.2474 2.1527 1.0732 18291TIP3 OH211446 4.042 4.161 11.325 -0.1615 -0.1507 -0.4682 18291TIP3 H111447 4.061 4.224 11.395 0.8438 1.9267 -2.4581 18291TIP3 H211448 3.968 4.199 11.278 -1.4094 -1.9778 -0.0512 18292TIP3 OH211449 8.867 9.389 3.704 -0.1832 -0.6054 -0.3987 18292TIP3 H111450 8.834 9.310 3.661 -0.4231 0.2798 -1.9193 18292TIP3 H211451 8.804 9.405 3.775 -2.1515 0.0769 -2.1756 18293TIP3 OH211452 9.152 0.388 12.220 -0.1392 -0.1461 0.5626 18293TIP3 H111453 9.106 0.357 12.143 0.5850 1.2795 -0.4999 18293TIP3 H211454 9.195 0.469 12.191 -1.7971 1.8123 3.0687 18294TIP3 OH211455 5.620 1.558 10.993 0.0293 0.0616 0.0503 18294TIP3 H111456 5.643 1.472 11.030 0.1542 0.3730 0.7013 18294TIP3 H211457 5.593 1.610 11.068 -0.8663 0.3379 -0.4527 18295TIP3 OH211458 2.252 1.093 9.075 0.5489 -0.1943 0.1706 18295TIP3 H111459 2.228 1.049 9.156 -0.2206 0.5046 0.3281 18295TIP3 H211460 2.226 1.032 9.006 0.3370 -0.3799 0.4139 18296TIP3 OH211461 9.740 11.583 0.164 0.1072 0.1583 -0.2589 18296TIP3 H111462 9.807 11.649 0.181 -0.0248 0.0800 0.6174 18296TIP3 H211463 9.776 11.502 0.198 -1.2998 0.5220 2.3663 18297TIP3 OH211464 2.875 1.021 9.959 -0.0105 0.7653 -0.6168 18297TIP3 H111465 2.902 0.983 9.876 1.2069 -0.5187 0.3106 18297TIP3 H211466 2.805 0.964 9.990 0.7180 0.1890 0.0199 18298TIP3 OH211467 5.450 5.745 10.294 -0.0552 -0.7819 0.1601 18298TIP3 H111468 5.520 5.700 10.341 -2.1447 -3.0976 1.3057 18298TIP3 H211469 5.381 5.756 10.360 -1.5048 -0.3662 -1.3683 18299TIP3 OH211470 10.565 1.339 9.242 -0.2287 -0.1239 -0.2392 18299TIP3 H111471 10.568 1.254 9.198 0.0716 -1.4799 2.2293 18299TIP3 H211472 10.605 1.400 9.179 -0.9693 -1.6450 -2.3085 18300TIP3 OH211473 0.601 0.229 2.437 -0.1420 -0.1811 -0.2076 18300TIP3 H111474 0.514 0.202 2.407 -0.2181 0.5094 -0.6282 18300TIP3 H211475 0.653 0.233 2.357 -0.4975 2.2505 -0.3906 18301TIP3 OH211476 9.163 10.262 3.739 -0.1326 -0.3613 0.6752 18301TIP3 H111477 9.077 10.274 3.778 -0.5639 0.7353 -0.5259 18301TIP3 H211478 9.169 10.168 3.722 -0.0966 -0.8106 2.8982 18302TIP3 OH211479 8.820 0.895 1.400 0.5110 0.1016 1.0966 18302TIP3 H111480 8.900 0.904 1.349 0.5498 0.4875 1.2265 18302TIP3 H211481 8.749 0.905 1.336 0.5586 -0.5360 0.9288 18303TIP3 OH211482 1.905 2.848 9.414 0.6216 0.1149 -0.8132 18303TIP3 H111483 1.914 2.766 9.365 0.5421 0.6831 -1.8053 18303TIP3 H211484 1.857 2.906 9.355 -2.2783 -0.1337 1.0890 18304TIP3 OH211485 11.543 0.758 13.552 -0.0448 0.6708 -0.2143 18304TIP3 H111486 11.603 0.827 13.579 1.0591 -0.6511 0.7940 18304TIP3 H211487 11.574 0.679 13.596 -1.9755 -0.2515 -0.3893 18305TIP3 OH211488 10.621 9.061 2.076 0.2421 0.0987 -0.2753 18305TIP3 H111489 10.670 9.139 2.052 -1.5113 0.9869 -1.1846 18305TIP3 H211490 10.532 9.093 2.094 -0.5187 -1.6724 -0.6333 18306TIP3 OH211491 0.317 2.428 1.797 -0.2402 0.3694 -0.0564 18306TIP3 H111492 0.355 2.358 1.745 0.5752 1.5675 -1.1531 18306TIP3 H211493 0.378 2.441 1.869 -0.1637 0.2312 -0.0966 18307TIP3 OH211494 4.522 3.413 10.661 -0.9168 0.0613 0.1666 18307TIP3 H111495 4.481 3.496 10.687 -0.4454 0.5848 -0.6942 18307TIP3 H211496 4.584 3.394 10.732 -0.5139 0.8327 0.0371 18308TIP3 OH211497 10.446 4.325 0.653 0.0762 -0.1213 -0.5269 18308TIP3 H111498 10.476 4.264 0.587 3.0466 0.6456 -0.0413 18308TIP3 H211499 10.424 4.271 0.729 1.1606 -0.7159 -0.6233 18309TIP3 OH211500 11.248 1.302 3.335 0.2060 -0.6695 -0.4202 18309TIP3 H111501 11.287 1.334 3.253 0.9171 -1.1254 -0.2659 18309TIP3 H211502 11.181 1.239 3.307 -1.6679 1.3385 -0.7634 18310TIP3 OH211503 6.852 11.278 11.025 -0.0589 0.1221 -0.0157 18310TIP3 H111504 6.763 11.267 11.058 0.4228 -0.3528 1.1980 18310TIP3 H211505 6.847 11.355 10.968 -0.8352 1.4365 1.7131 18311TIP3 OH211506 0.213 4.432 4.239 0.0819 -0.6372 0.4070 18311TIP3 H111507 0.166 4.498 4.290 1.8973 2.1462 -1.2887 18311TIP3 H211508 0.303 4.463 4.236 0.4490 -1.6295 -2.8659 18312TIP3 OH211509 7.079 1.494 2.315 -0.0743 -0.2740 0.3062 18312TIP3 H111510 7.046 1.458 2.397 0.8360 -0.4242 0.6291 18312TIP3 H211511 7.036 1.578 2.306 -0.1488 -0.2319 0.9740 18313TIP3 OH211512 8.022 10.151 2.873 -0.2363 -0.3356 0.0293 18313TIP3 H111513 8.044 10.242 2.853 -0.5694 0.2316 2.0451 18313TIP3 H211514 8.101 10.101 2.850 -0.0826 0.4183 -1.1741 18314TIP3 OH211515 11.206 3.490 0.109 -0.3862 1.0702 0.0014 18314TIP3 H111516 11.148 3.530 0.044 -0.0588 -1.6190 -2.1007 18314TIP3 H211517 11.294 3.502 0.073 -0.1925 -0.3906 -0.0629 18315TIP3 OH211518 10.142 8.229 0.205 -0.1241 0.4196 -0.2747 18315TIP3 H111519 10.234 8.244 0.183 0.0459 -0.4339 -0.1560 18315TIP3 H211520 10.121 8.143 0.168 -1.1930 1.0661 -1.2613 18316TIP3 OH211521 11.486 3.106 2.451 0.8692 0.1331 -0.3237 18316TIP3 H111522 11.523 3.038 2.506 -1.7781 -0.8996 0.3588 18316TIP3 H211523 11.478 3.182 2.508 -2.3554 -1.0854 1.0956 18317TIP3 OH211524 8.938 4.212 2.470 0.0546 -0.3359 0.5232 18317TIP3 H111525 8.977 4.152 2.406 -0.6747 -0.7729 0.4724 18317TIP3 H211526 8.868 4.161 2.511 -0.2552 0.3205 0.8279 18318TIP3 OH211527 6.244 5.009 10.427 0.0797 -0.0221 -0.3197 18318TIP3 H111528 6.324 5.042 10.387 -0.5454 1.1542 -0.6369 18318TIP3 H211529 6.197 4.967 10.355 0.4677 -0.8521 -0.1020 18319TIP3 OH211530 0.525 9.229 3.002 -0.4575 0.2190 0.2934 18319TIP3 H111531 0.594 9.178 3.044 -0.1010 0.4921 0.0399 18319TIP3 H211532 0.568 9.309 2.972 -0.4303 -0.4620 -1.6374 18320TIP3 OH211533 4.842 4.975 0.429 0.0105 0.2463 -0.2015 18320TIP3 H111534 4.772 4.961 0.365 -0.4095 0.9308 0.1020 18320TIP3 H211535 4.865 4.886 0.459 -0.1165 -0.0405 -0.9474 18321TIP3 OH211536 0.928 7.899 12.786 -0.7856 -1.0018 -0.0978 18321TIP3 H111537 0.834 7.880 12.785 -0.5995 -1.9558 -0.2124 18321TIP3 H211538 0.952 7.905 12.693 -1.0735 1.0859 -0.0794 18322TIP3 OH211539 8.593 0.121 12.359 1.4665 0.0247 0.4762 18322TIP3 H111540 8.596 0.154 12.449 -0.0514 -0.3488 0.6918 18322TIP3 H211541 8.646 0.183 12.309 2.5159 0.1139 1.6523 18323TIP3 OH211542 6.904 2.654 0.635 -0.3098 -0.3043 -0.2997 18323TIP3 H111543 6.958 2.609 0.699 -2.3471 -1.4532 0.7250 18323TIP3 H211544 6.907 2.598 0.557 1.4629 0.6400 -0.9542 18324TIP3 OH211545 7.412 9.269 2.427 -0.1336 -0.2122 -0.4519 18324TIP3 H111546 7.419 9.238 2.518 3.6005 -0.1783 -0.5802 18324TIP3 H211547 7.434 9.362 2.431 0.0866 -0.2147 -1.4141 18325TIP3 OH211548 7.213 6.026 11.427 0.7814 0.3160 0.5642 18325TIP3 H111549 7.219 6.079 11.347 -1.2574 -0.1201 0.0647 18325TIP3 H211550 7.173 6.084 11.491 -2.4598 -0.7235 -0.2755 18326TIP3 OH211551 8.494 10.401 11.070 -0.2262 0.0183 -0.6073 18326TIP3 H111552 8.430 10.411 11.000 1.0178 2.1235 -1.5255 18326TIP3 H211553 8.455 10.444 11.146 0.2505 1.7360 -1.3024 18327TIP3 OH211554 1.330 2.017 1.812 -0.2662 -0.2955 0.2842 18327TIP3 H111555 1.406 1.996 1.866 0.2610 -1.6526 -0.9166 18327TIP3 H211556 1.364 2.075 1.744 0.1318 -2.1870 -1.2219 18328TIP3 OH211557 7.414 8.780 13.466 -0.7247 -0.6303 0.0338 18328TIP3 H111558 7.446 8.830 13.391 -2.5063 1.6823 0.7110 18328TIP3 H211559 7.397 8.693 13.431 1.0559 -0.4082 -1.5625 18329TIP3 OH211560 6.777 2.112 11.814 0.4502 0.0759 0.4252 18329TIP3 H111561 6.845 2.065 11.766 1.4457 -0.1350 1.9740 18329TIP3 H211562 6.817 2.131 11.899 -0.1799 3.0131 0.1673 18330TIP3 OH211563 11.379 1.236 9.492 -0.1165 0.6547 0.2770 18330TIP3 H111564 11.446 1.276 9.437 -1.5220 1.5340 -0.8770 18330TIP3 H211565 11.297 1.256 9.447 -1.1963 0.0531 1.9095 18331TIP3 OH211566 10.884 4.676 10.490 -0.0824 0.6635 0.0527 18331TIP3 H111567 10.883 4.580 10.484 -3.0884 0.6661 -0.7830 18331TIP3 H211568 10.850 4.694 10.578 -1.2202 0.9711 -0.4488 18332TIP3 OH211569 3.807 10.858 10.515 0.2090 0.1684 0.0688 18332TIP3 H111570 3.827 10.766 10.501 -3.0464 -0.7102 0.2845 18332TIP3 H211571 3.860 10.905 10.451 -0.1290 -2.1302 -2.0375 18333TIP3 OH211572 5.800 11.343 0.845 0.2498 0.4296 0.2122 18333TIP3 H111573 5.753 11.396 0.909 -1.9394 -3.1033 1.8867 18333TIP3 H211574 5.731 11.310 0.786 1.2491 -1.4297 -0.0007 18334TIP3 OH211575 4.220 8.310 0.334 0.2808 0.5411 0.1808 18334TIP3 H111576 4.226 8.228 0.284 -0.4650 0.0520 0.8637 18334TIP3 H211577 4.204 8.282 0.424 0.0302 1.4384 0.4267 18335TIP3 OH211578 3.639 11.547 8.962 -0.4092 0.1123 0.2245 18335TIP3 H111579 3.622 11.548 9.056 1.1004 -1.3658 0.5490 18335TIP3 H211580 3.692 11.469 8.948 -1.3590 -0.2149 -2.0051 18336TIP3 OH211581 1.376 2.406 11.612 0.7095 0.2108 0.3488 18336TIP3 H111582 1.371 2.457 11.531 2.4904 -1.3531 -0.8597 18336TIP3 H211583 1.294 2.424 11.657 -0.8574 0.3234 -2.3124 18337TIP3 OH211584 2.111 6.290 3.723 0.2411 -0.1281 0.4745 18337TIP3 H111585 2.097 6.201 3.754 -2.5038 0.1826 0.4557 18337TIP3 H211586 2.152 6.335 3.796 -0.7317 -0.8255 1.4844 18338TIP3 OH211587 9.558 2.164 0.155 -0.0988 -0.1880 -0.3169 18338TIP3 H111588 9.625 2.185 0.091 1.1586 -2.2006 0.2452 18338TIP3 H211589 9.606 2.147 0.236 -1.5298 0.8605 0.7947 18339TIP3 OH211590 6.743 4.519 0.044 -0.4158 -0.4009 -0.3776 18339TIP3 H111591 6.760 4.551 0.133 -0.4711 -0.8077 -0.2176 18339TIP3 H211592 6.806 4.449 0.032 -1.3836 -1.3415 -0.1080 18340TIP3 OH211593 11.210 2.056 0.682 0.4086 -0.2741 -0.0042 18340TIP3 H111594 11.285 2.046 0.740 1.0884 0.3258 -0.7390 18340TIP3 H211595 11.241 2.116 0.614 -1.4097 1.6987 0.8151 18341TIP3 OH211596 4.386 11.386 3.135 0.0858 0.2765 -0.1286 18341TIP3 H111597 4.341 11.445 3.074 0.2816 -0.1020 -0.6444 18341TIP3 H211598 4.316 11.349 3.188 -0.0439 0.9441 0.1813 18342TIP3 OH211599 5.387 5.002 11.677 -0.3262 -0.4993 0.5273 18342TIP3 H111600 5.338 5.026 11.599 0.2655 -1.6545 -0.2280 18342TIP3 H211601 5.428 5.084 11.706 -0.0450 -0.1694 -0.7358 18343TIP3 OH211602 8.963 2.369 11.491 -0.0678 -0.4395 -0.0037 18343TIP3 H111603 8.932 2.417 11.414 -3.3057 -0.6154 1.0663 18343TIP3 H211604 8.969 2.435 11.560 -0.5001 -0.8695 0.4446 18344TIP3 OH211605 7.258 11.379 10.018 -0.2993 0.2244 0.0029 18344TIP3 H111606 7.223 11.311 10.075 -0.3838 1.5731 1.6536 18344TIP3 H211607 7.194 11.387 9.947 -0.0353 -1.7066 -0.4980 18345TIP3 OH211608 1.150 6.657 0.369 0.0214 0.4622 0.2466 18345TIP3 H111609 1.098 6.736 0.355 -1.2345 -0.4279 -0.3313 18345TIP3 H211610 1.236 6.678 0.332 -0.9603 0.7899 -2.0484 18346TIP3 OH211611 1.626 1.483 1.351 0.0227 0.4788 -0.4578 18346TIP3 H111612 1.621 1.389 1.337 -0.9208 0.4380 0.0093 18346TIP3 H211613 1.691 1.514 1.289 0.3532 -0.4825 -0.6031 18347TIP3 OH211614 6.165 1.732 1.660 -0.8350 -0.2710 -0.2433 18347TIP3 H111615 6.145 1.798 1.726 -0.0129 0.3744 -0.6210 18347TIP3 H211616 6.196 1.657 1.711 -1.0667 -0.1031 0.1545 18348TIP3 OH211617 1.282 9.064 13.487 -0.4786 -0.2112 -0.6137 18348TIP3 H111618 1.217 9.082 13.420 0.0973 -1.3513 -1.5121 18348TIP3 H211619 1.264 8.974 13.515 -1.5693 0.6479 1.7770 18349TIP3 OH211620 10.742 10.299 3.079 0.1463 -0.4162 0.7274 18349TIP3 H111621 10.703 10.217 3.110 -0.2139 -0.1658 0.9380 18349TIP3 H211622 10.820 10.310 3.133 -0.2769 -0.1748 1.2944 18350TIP3 OH211623 7.410 4.678 0.761 -0.4975 0.0898 -0.7652 18350TIP3 H111624 7.336 4.710 0.709 0.0485 1.9361 -0.4678 18350TIP3 H211625 7.384 4.695 0.852 1.1028 2.8035 -0.7144 18351TIP3 OH211626 4.972 1.256 9.997 -0.4862 -0.0678 -0.0195 18351TIP3 H111627 4.971 1.272 9.902 -2.1963 -1.6844 -0.3341 18351TIP3 H211628 4.914 1.323 10.033 0.3752 0.7172 -0.0647 18352TIP3 OH211629 10.700 4.490 13.453 0.3357 0.3637 -0.5084 18352TIP3 H111630 10.748 4.418 13.492 0.4851 1.4152 1.3693 18352TIP3 H211631 10.614 4.453 13.431 -0.1325 -0.0930 1.7994 18353TIP3 OH211632 5.017 10.414 9.877 -0.2977 0.0178 -0.3586 18353TIP3 H111633 5.096 10.403 9.930 0.3836 -0.4663 -1.4455 18353TIP3 H211634 5.048 10.451 9.794 -1.4486 1.6339 -0.1269 18354TIP3 OH211635 4.112 11.376 1.536 -0.2337 -0.1150 -0.7630 18354TIP3 H111636 4.168 11.402 1.609 0.2711 3.3118 -2.1996 18354TIP3 H211637 4.047 11.446 1.528 -0.8529 -0.8481 -2.9866 18355TIP3 OH211638 0.340 8.831 12.094 -0.0926 0.6472 0.0798 18355TIP3 H111639 0.360 8.802 12.006 -0.3154 -0.1324 0.2821 18355TIP3 H211640 0.393 8.775 12.151 -2.6584 -1.3879 0.6321 18356TIP3 OH211641 10.116 9.976 11.773 0.2250 -0.1992 0.1415 18356TIP3 H111642 10.022 9.993 11.773 0.0968 -0.7444 -1.3338 18356TIP3 H211643 10.155 10.055 11.809 -0.6459 1.1310 -1.6740 18357TIP3 OH211644 6.661 4.460 11.536 -0.7682 -0.3650 0.4311 18357TIP3 H111645 6.630 4.548 11.517 -0.9749 -0.2322 1.3510 18357TIP3 H211646 6.756 4.466 11.535 -0.7800 0.1020 1.5267 18358TIP3 OH211647 9.770 6.212 8.401 -0.0377 0.1410 -0.5170 18358TIP3 H111648 9.757 6.194 8.308 0.3189 -0.9504 -0.3642 18358TIP3 H211649 9.829 6.287 8.402 -0.7197 0.7140 -1.1643 18359TIP3 OH211650 7.993 9.598 1.141 0.3778 -0.0454 -0.0914 18359TIP3 H111651 7.997 9.574 1.234 1.8107 -2.0983 -0.6215 18359TIP3 H211652 8.072 9.651 1.127 0.8405 -0.7805 -0.3628 18360TIP3 OH211653 7.073 1.636 10.407 0.6704 0.5240 0.6760 18360TIP3 H111654 7.119 1.717 10.385 -0.6712 1.3054 0.6959 18360TIP3 H211655 7.004 1.662 10.467 -0.5842 -0.4305 -0.3011 18361TIP3 OH211656 0.189 3.120 11.366 -0.2410 -0.6811 0.6074 18361TIP3 H111657 0.145 3.054 11.311 0.3966 0.1568 -0.9714 18361TIP3 H211658 0.257 3.071 11.413 -0.4355 -1.3266 0.2276 18362TIP3 OH211659 11.056 0.698 3.383 -0.0133 -0.2124 -0.1208 18362TIP3 H111660 11.054 0.664 3.472 0.5162 -1.2916 -0.5037 18362TIP3 H211661 11.147 0.688 3.355 -0.2120 -0.0711 -0.8458 18363TIP3 OH211662 10.479 4.687 13.235 -0.5061 -0.1942 0.3678 18363TIP3 H111663 10.520 4.685 13.322 0.2785 -1.0540 0.0054 18363TIP3 H211664 10.550 4.714 13.176 -0.8201 -0.3773 -0.1003 18364TIP3 OH211665 8.907 4.083 10.418 0.1918 -0.2306 0.3829 18364TIP3 H111666 8.896 4.178 10.413 -1.0123 -0.3530 0.4048 18364TIP3 H211667 8.903 4.054 10.326 3.6977 0.0028 0.0252 18365TIP3 OH211668 11.582 11.513 12.716 0.2519 -0.3597 0.5471 18365TIP3 H111669 11.594 11.427 12.676 2.5375 -0.5151 1.4177 18365TIP3 H211670 11.559 11.494 12.808 0.8384 -0.0519 0.7606 18366TIP3 OH211671 0.857 3.956 9.193 -0.1025 -0.1007 0.0516 18366TIP3 H111672 0.910 3.962 9.114 -0.5779 -0.3742 -0.2975 18366TIP3 H211673 0.834 3.863 9.200 -0.3635 -0.0202 0.3070 18367TIP3 OH211674 5.469 3.582 3.655 0.2700 0.4590 0.1235 18367TIP3 H111675 5.545 3.630 3.621 -0.3338 0.8812 -0.6606 18367TIP3 H211676 5.396 3.643 3.646 -0.8795 -1.1227 -2.5532 18368TIP3 OH211677 3.665 1.093 9.689 -0.6531 -0.2993 -0.1621 18368TIP3 H111678 3.758 1.104 9.707 -0.9834 0.6959 1.1176 18368TIP3 H211679 3.659 1.008 9.645 0.6737 -1.2314 1.3162 18369TIP3 OH211680 1.161 0.529 2.265 -0.5505 -0.6613 0.3118 18369TIP3 H111681 1.236 0.514 2.323 0.0473 1.8355 0.2607 18369TIP3 H211682 1.091 0.558 2.323 -0.4351 0.2999 -0.0226 18370TIP3 OH211683 9.437 1.880 11.839 -0.2583 0.2519 -0.0087 18370TIP3 H111684 9.492 1.862 11.915 -1.2835 -1.1489 0.4401 18370TIP3 H211685 9.347 1.866 11.870 -0.9338 2.4691 -0.7158 18371TIP3 OH211686 1.850 8.046 11.238 0.7023 -0.0998 -0.0073 18371TIP3 H111687 1.882 8.122 11.189 1.4651 0.3720 1.1702 18371TIP3 H211688 1.903 8.045 11.317 -1.5926 0.1652 1.6319 18372TIP3 OH211689 8.314 5.836 2.551 -0.3845 0.1648 0.4604 18372TIP3 H111690 8.393 5.863 2.597 -0.0457 -0.7152 0.4238 18372TIP3 H211691 8.272 5.917 2.525 1.0404 0.6605 -0.4241 18373TIP3 OH211692 4.191 0.959 3.730 -0.2090 -0.0219 -0.2379 18373TIP3 H111693 4.206 0.924 3.643 -1.7185 0.8959 -0.9041 18373TIP3 H211694 4.098 0.944 3.747 -0.2173 0.9079 0.6922 18374TIP3 OH211695 7.949 9.125 0.743 0.3049 -0.1003 0.0050 18374TIP3 H111696 7.892 9.177 0.687 0.1865 0.5520 0.7243 18374TIP3 H211697 7.962 9.178 0.822 -0.8397 -1.6639 1.3156 18375TIP3 OH211698 4.360 2.389 11.997 0.1489 0.1067 0.3334 18375TIP3 H111699 4.277 2.340 11.995 0.2186 -0.1493 2.0007 18375TIP3 H211700 4.334 2.480 11.987 -0.1851 -0.0710 -0.5740 18376TIP3 OH211701 11.450 10.664 11.725 0.3234 0.0181 0.6638 18376TIP3 H111702 11.433 10.597 11.791 -1.1069 0.5276 0.8533 18376TIP3 H211703 11.394 10.641 11.652 2.1138 -0.7014 -0.5484 18377TIP3 OH211704 2.252 0.930 9.369 0.0735 -0.1736 0.5021 18377TIP3 H111705 2.280 0.959 9.456 -0.5885 0.7525 0.4240 18377TIP3 H211706 2.156 0.934 9.372 0.0568 2.3728 -1.0605 18378TIP3 OH211707 10.340 11.101 10.716 -0.4492 0.4867 0.1201 18378TIP3 H111708 10.291 11.172 10.674 0.8326 1.2536 -0.1562 18378TIP3 H211709 10.382 11.143 10.791 -1.2738 -0.4662 1.1567 18379TIP3 OH211710 2.497 3.121 0.383 -0.0939 0.3809 0.0949 18379TIP3 H111711 2.489 3.155 0.294 1.2045 -0.4280 -0.3546 18379TIP3 H211712 2.578 3.161 0.416 -0.4225 0.4602 0.8138 18380TIP3 OH211713 9.588 1.685 2.532 0.1522 0.0611 0.5811 18380TIP3 H111714 9.502 1.713 2.501 1.2646 3.3873 0.0847 18380TIP3 H211715 9.611 1.611 2.477 -1.2814 0.7968 -1.0904 18381TIP3 OH211716 11.544 11.029 12.313 0.1700 0.0983 -0.3039 18381TIP3 H111717 11.488 11.096 12.274 -1.1277 -0.4292 0.5793 18381TIP3 H211718 11.499 10.946 12.295 0.0575 -0.2451 1.3547 18382TIP3 OH211719 4.068 8.123 1.712 0.3486 0.4767 0.1282 18382TIP3 H111720 4.066 8.087 1.801 -0.6453 2.3121 0.9024 18382TIP3 H211721 3.980 8.107 1.678 0.8761 -0.6892 -0.7683 18383TIP3 OH211722 1.810 11.456 12.291 0.1546 -0.3540 0.4031 18383TIP3 H111723 1.887 11.480 12.240 -1.2253 1.0151 -1.1460 18383TIP3 H211724 1.758 11.400 12.233 -0.7671 0.0696 0.7882 18384TIP3 OH211725 4.137 1.856 11.165 0.7662 0.6471 -0.3241 18384TIP3 H111726 4.168 1.793 11.230 0.3189 1.1252 0.3634 18384TIP3 H211727 4.114 1.803 11.089 0.1206 -0.0704 0.3496 18385TIP3 OH211728 2.006 8.296 8.643 0.5984 0.0248 0.1024 18385TIP3 H111729 1.955 8.346 8.706 -0.7342 -0.5824 -0.4560 18385TIP3 H211730 2.016 8.210 8.683 1.1575 0.1291 0.1916 18386TIP3 OH211731 6.315 0.436 1.103 -0.5020 -0.0713 -0.6117 18386TIP3 H111732 6.287 0.348 1.077 -1.5949 0.7086 -2.2166 18386TIP3 H211733 6.398 0.449 1.056 0.1146 -0.5485 0.3159 18387TIP3 OH211734 4.083 8.897 12.231 -0.8768 0.4802 0.4388 18387TIP3 H111735 4.005 8.842 12.228 -1.1535 0.8573 -2.1513 18387TIP3 H211736 4.065 8.962 12.299 -1.9857 -0.5665 1.1785 18388TIP3 OH211737 11.601 3.523 12.674 0.7603 -0.1282 0.2525 18388TIP3 H111738 11.600 3.618 12.666 -0.6727 -0.0648 0.9258 18388TIP3 H211739 11.572 3.491 12.588 0.6450 0.0589 0.2236 18389TIP3 OH211740 1.324 0.233 1.881 -0.3735 0.4120 -0.2649 18389TIP3 H111741 1.400 0.277 1.843 -0.6227 0.1276 -1.1143 18389TIP3 H211742 1.265 0.304 1.905 0.6479 0.7172 1.5502 18390TIP3 OH211743 4.794 11.193 10.324 -0.3456 -0.1301 -0.1025 18390TIP3 H111744 4.762 11.175 10.236 2.0651 0.1637 -1.1355 18390TIP3 H211745 4.751 11.274 10.350 -0.2389 0.3923 -1.4958 18391TIP3 OH211746 8.514 3.263 10.057 -0.3332 0.4762 0.1196 18391TIP3 H111747 8.451 3.192 10.070 -0.5493 -0.1011 -3.2001 18391TIP3 H211748 8.548 3.281 10.144 -2.3467 -1.7558 1.4930 18392TIP3 OH211749 10.498 5.573 10.509 0.0684 0.2873 0.5214 18392TIP3 H111750 10.418 5.573 10.561 0.1609 1.1250 0.6683 18392TIP3 H211751 10.470 5.600 10.422 0.1191 0.1236 0.4535 18393TIP3 OH211752 0.512 5.457 2.369 -0.5063 0.6381 -0.0094 18393TIP3 H111753 0.529 5.451 2.275 -0.9933 -0.3481 -0.0483 18393TIP3 H211754 0.436 5.514 2.376 0.7908 2.4522 -0.0473 18394TIP3 OH211755 10.636 7.967 3.687 0.3831 -0.4146 -0.1543 18394TIP3 H111756 10.587 7.959 3.605 -0.4038 -0.4605 0.3055 18394TIP3 H211757 10.680 7.882 3.696 -0.6539 -0.9448 0.1565 18395TIP3 OH211758 8.391 3.900 13.406 -0.0687 0.3264 0.4818 18395TIP3 H111759 8.311 3.869 13.448 -0.6503 1.2745 0.1025 18395TIP3 H211760 8.415 3.830 13.345 -0.2784 -0.2212 1.0300 18396TIP3 OH211761 5.823 5.119 0.341 -0.2794 0.2883 -0.2010 18396TIP3 H111762 5.903 5.103 0.392 -0.3584 -2.2190 -0.7568 18396TIP3 H211763 5.829 5.058 0.268 -2.9596 -0.3896 0.0431 18397TIP3 OH211764 4.679 0.571 1.055 -0.0488 -0.3805 -0.2881 18397TIP3 H111765 4.664 0.557 1.148 1.0398 0.1214 -0.0210 18397TIP3 H211766 4.732 0.496 1.027 2.5110 1.1019 0.2894 18398TIP3 OH211767 5.111 9.823 11.496 0.2306 0.2640 -0.2592 18398TIP3 H111768 5.039 9.789 11.549 0.0169 0.9884 -0.0737 18398TIP3 H211769 5.134 9.751 11.438 1.2158 -0.9316 1.5549 18399TIP3 OH211770 10.454 11.460 2.132 -0.4403 0.7700 0.4376 18399TIP3 H111771 10.464 11.395 2.202 -0.5869 0.2457 -0.0166 18399TIP3 H211772 10.400 11.529 2.170 -0.6761 0.3963 0.7819 18400TIP3 OH211773 5.925 4.329 1.309 0.1305 -0.1630 -0.3982 18400TIP3 H111774 5.877 4.283 1.378 -2.3497 -2.4105 -3.3022 18400TIP3 H211775 6.004 4.277 1.296 -0.5815 -1.2078 -0.7758 18401TIP3 OH211776 10.370 9.385 0.277 0.4439 0.0126 0.1807 18401TIP3 H111777 10.406 9.354 0.194 -2.0128 -0.8910 -0.6694 18401TIP3 H211778 10.396 9.319 0.341 1.2020 -0.0078 -0.1374 18402TIP3 OH211779 8.124 9.836 4.025 0.6823 -0.8127 0.5305 18402TIP3 H111780 8.099 9.886 4.102 2.9804 -0.9608 1.4740 18402TIP3 H211781 8.048 9.782 4.005 -1.3298 1.8996 0.3685 18403TIP3 OH211782 0.098 8.562 2.848 -0.4074 0.1870 -0.0320 18403TIP3 H111783 0.089 8.616 2.927 0.6136 1.0999 -0.5219 18403TIP3 H211784 0.111 8.473 2.882 -1.5657 0.3150 0.7892 18404TIP3 OH211785 10.808 11.227 11.159 -0.3805 -0.2255 0.0600 18404TIP3 H111786 10.751 11.197 11.230 -0.2596 -1.2999 -0.2791 18404TIP3 H211787 10.896 11.222 11.195 -0.4001 0.3178 0.1960 18405TIP3 OH211788 2.043 11.207 10.092 0.2469 -0.0333 0.3643 18405TIP3 H111789 2.056 11.287 10.142 1.3077 1.0423 -1.5419 18405TIP3 H211790 2.130 11.170 10.081 0.1835 0.2510 -1.4274 18406TIP3 OH211791 4.943 4.065 3.399 -0.2243 0.1113 0.0918 18406TIP3 H111792 4.851 4.052 3.420 -0.0793 1.1915 1.5740 18406TIP3 H211793 4.986 3.984 3.428 -0.7329 -0.5353 -0.9231 18407TIP3 OH211794 0.714 5.352 12.543 0.4625 -0.3297 0.1834 18407TIP3 H111795 0.652 5.283 12.523 -0.2766 -0.1697 1.7440 18407TIP3 H211796 0.664 5.433 12.532 0.5279 -0.1767 0.9599 18408TIP3 OH211797 3.092 2.730 0.376 0.4556 -0.3059 0.0230 18408TIP3 H111798 3.071 2.753 0.467 -2.5468 -0.8528 -0.4386 18408TIP3 H211799 3.097 2.814 0.331 0.8729 -0.0866 0.4635 18409TIP3 OH211800 1.687 0.418 3.004 -0.1494 -0.6015 0.0044 18409TIP3 H111801 1.681 0.387 3.094 0.7769 -0.8428 -0.0038 18409TIP3 H211802 1.770 0.382 2.972 -0.4674 -0.5263 -0.9479 18410TIP3 OH211803 1.341 10.006 3.878 0.3013 0.2311 -0.1027 18410TIP3 H111804 1.369 10.081 3.930 -1.7143 0.6510 0.4487 18410TIP3 H211805 1.246 10.003 3.889 0.2587 -1.9986 -0.6627 18411TIP3 OH211806 0.170 0.220 10.055 0.7091 -0.2158 -0.8317 18411TIP3 H111807 0.140 0.180 9.973 -0.7859 -2.3740 0.6820 18411TIP3 H211808 0.241 0.163 10.085 0.5478 -0.0478 -0.1129 18412TIP3 OH211809 5.244 4.473 1.638 0.1430 -0.7504 0.1263 18412TIP3 H111810 5.158 4.509 1.657 0.0813 -0.4065 -0.7751 18412TIP3 H211811 5.303 4.517 1.700 -0.5016 -1.9860 1.6926 18413TIP3 OH211812 3.386 2.783 0.496 0.1333 0.5466 0.1308 18413TIP3 H111813 3.354 2.870 0.471 -1.0846 0.3391 0.8828 18413TIP3 H211814 3.417 2.745 0.414 -0.4251 1.2494 -0.4265 18414TIP3 OH211815 11.013 9.596 10.871 0.0324 0.2113 0.0377 18414TIP3 H111816 10.979 9.514 10.834 0.4158 0.2160 -0.3300 18414TIP3 H211817 10.936 9.639 10.908 0.0186 -0.9565 1.4847 18415TIP3 OH211818 8.580 9.446 12.388 -0.0730 -0.3560 -0.3209 18415TIP3 H111819 8.552 9.426 12.299 1.0866 -1.0952 -0.5339 18415TIP3 H211820 8.675 9.434 12.388 -0.1287 -1.1441 1.1950 18416TIP3 OH211821 3.839 9.049 0.324 -0.6257 -0.0552 0.5696 18416TIP3 H111822 3.929 9.037 0.352 0.0099 -0.6184 -1.5481 18416TIP3 H211823 3.822 9.143 0.338 0.5061 0.1966 0.3546 18417TIP3 OH211824 9.381 7.233 2.176 -0.0619 0.0996 -0.2680 18417TIP3 H111825 9.295 7.243 2.136 0.8063 0.2064 -2.2315 18417TIP3 H211826 9.408 7.323 2.198 0.4596 0.3482 -1.7798 18418TIP3 OH211827 7.339 7.464 10.558 -0.3089 0.8822 0.2306 18418TIP3 H111828 7.248 7.467 10.528 -0.1388 0.7247 -0.3086 18418TIP3 H211829 7.334 7.478 10.653 -0.8124 2.0381 0.0473 18419TIP3 OH211830 6.043 9.561 2.729 -0.1306 0.2294 0.1523 18419TIP3 H111831 6.045 9.466 2.739 0.5279 0.1817 -0.3943 18419TIP3 H211832 6.052 9.576 2.635 3.2202 0.9019 0.4717 18420TIP3 OH211833 11.180 2.625 0.533 0.6611 0.3268 -0.1379 18420TIP3 H111834 11.150 2.593 0.619 0.2513 -0.1443 -0.4482 18420TIP3 H211835 11.106 2.608 0.475 0.4419 1.8287 -0.3279 18421TIP3 OH211836 2.331 2.020 11.370 0.1587 0.0950 -0.2800 18421TIP3 H111837 2.343 2.115 11.368 -0.1907 0.2585 2.1156 18421TIP3 H211838 2.415 1.984 11.344 0.6993 1.0820 0.0466 18422TIP3 OH211839 11.561 0.831 0.540 -0.5506 0.4704 0.0771 18422TIP3 H111840 11.609 0.914 0.550 -3.2347 2.4920 -2.0376 18422TIP3 H211841 11.471 0.854 0.563 -1.3758 -1.9136 -0.5644 18423TIP3 OH211842 8.559 1.134 3.212 0.0122 -0.6966 0.4459 18423TIP3 H111843 8.525 1.218 3.245 0.0216 -0.3277 -0.4301 18423TIP3 H211844 8.560 1.077 3.288 -1.7022 -0.4373 0.7107 18424TIP3 OH211845 6.481 0.314 3.103 -0.2500 -0.1141 -0.2360 18424TIP3 H111846 6.537 0.238 3.093 0.8284 0.5482 0.5140 18424TIP3 H211847 6.529 0.385 3.060 -0.8542 0.3147 -0.2118 18425TIP3 OH211848 1.853 5.601 9.586 0.0903 0.2312 -0.0222 18425TIP3 H111849 1.784 5.662 9.560 -1.1845 -0.7569 0.8811 18425TIP3 H211850 1.855 5.607 9.682 1.9887 0.9699 -0.0600 18426TIP3 OH211851 1.783 0.993 2.655 0.2987 -0.0097 -0.1811 18426TIP3 H111852 1.754 0.907 2.626 -2.2967 1.0668 -1.1279 18426TIP3 H211853 1.709 1.029 2.703 1.5215 1.4962 0.7000 18427TIP3 OH211854 7.689 3.996 10.033 0.1008 0.4532 -0.1440 18427TIP3 H111855 7.642 3.919 10.066 0.9393 -0.1528 -0.3374 18427TIP3 H211856 7.780 3.968 10.027 -0.0809 0.2377 -3.7781 18428TIP3 OH211857 0.309 0.513 1.245 -0.3022 -0.1285 -0.2963 18428TIP3 H111858 0.286 0.508 1.338 -2.3205 -2.4737 -0.8226 18428TIP3 H211859 0.365 0.438 1.230 -0.5369 -0.1473 -1.1142 18429TIP3 OH211860 8.751 7.891 9.623 0.5334 0.7032 -0.0190 18429TIP3 H111861 8.796 7.934 9.550 -0.8251 0.9672 -0.7312 18429TIP3 H211862 8.699 7.961 9.664 1.0530 0.4961 1.0453 18430TIP3 OH211863 3.137 3.037 9.611 0.3154 -0.3801 0.1981 18430TIP3 H111864 3.118 3.095 9.538 -0.4522 1.2208 1.6123 18430TIP3 H211865 3.059 3.039 9.666 0.1010 -3.0827 0.1351 18431TIP3 OH211866 10.624 1.798 11.272 -0.0620 -0.8874 -0.2064 18431TIP3 H111867 10.686 1.763 11.336 1.0020 2.4946 0.8206 18431TIP3 H211868 10.542 1.809 11.322 0.2823 0.1377 0.1788 18432TIP3 OH211869 11.055 4.471 11.360 -0.2496 0.1784 -0.3994 18432TIP3 H111870 11.026 4.562 11.368 2.6740 1.2257 -0.3484 18432TIP3 H211871 11.011 4.425 11.432 -1.1086 1.7492 0.1231 18433TIP3 OH211872 11.425 1.278 9.916 -0.1131 0.0857 -0.4363 18433TIP3 H111873 11.502 1.335 9.923 -0.6629 0.6333 1.6639 18433TIP3 H211874 11.454 1.206 9.858 2.0621 0.1368 0.4883 18434TIP3 OH211875 7.024 4.295 12.798 -0.0600 0.6524 -0.0989 18434TIP3 H111876 7.043 4.208 12.762 0.0147 0.8410 -0.5287 18434TIP3 H211877 7.109 4.328 12.826 -0.2709 0.0634 1.2843 18435TIP3 OH211878 9.000 5.166 3.788 -0.2974 0.1255 0.2544 18435TIP3 H111879 8.977 5.254 3.817 1.0021 -0.1773 2.4753 18435TIP3 H211880 9.092 5.173 3.763 -0.4996 -0.3778 -0.6689 18436TIP3 OH211881 3.137 0.562 0.790 -0.3304 0.0147 -0.0940 18436TIP3 H111882 3.135 0.652 0.821 0.8399 0.1174 -0.2584 18436TIP3 H211883 3.086 0.562 0.709 -0.8874 0.3827 0.2560 18437TIP3 OH211884 9.330 4.567 1.476 -0.0047 0.6785 0.8945 18437TIP3 H111885 9.286 4.643 1.514 -1.0939 -0.4248 1.9239 18437TIP3 H211886 9.314 4.496 1.538 0.3382 -0.5812 -0.3988 18438TIP3 OH211887 6.074 0.920 9.273 -0.4051 0.1633 0.5222 18438TIP3 H111888 6.045 0.944 9.361 0.1588 -0.1989 0.8121 18438TIP3 H211889 5.995 0.887 9.229 -0.3705 -1.1497 1.4134 18439TIP3 OH211890 1.129 3.281 1.369 0.0015 0.1772 -0.1360 18439TIP3 H111891 1.035 3.283 1.347 -0.3482 -1.5913 0.9574 18439TIP3 H211892 1.157 3.193 1.343 0.8083 -0.1034 1.5785 18440TIP3 OH211893 0.488 7.887 2.012 -0.1967 0.3922 0.7219 18440TIP3 H111894 0.550 7.853 1.947 -1.7316 0.9089 -1.0985 18440TIP3 H211895 0.467 7.811 2.066 0.5215 -0.2461 0.1321 18441TIP3 OH211896 11.471 2.960 8.258 0.0387 0.5199 -0.1169 18441TIP3 H111897 11.518 2.967 8.175 0.3130 -0.4021 -0.0429 18441TIP3 H211898 11.467 3.050 8.291 2.6763 0.5314 0.3917 18442TIP3 OH211899 3.594 2.341 5.252 -0.0769 0.5188 -0.1582 18442TIP3 H111900 3.518 2.320 5.199 0.9270 -1.4464 -0.9352 18442TIP3 H211901 3.668 2.339 5.191 0.7020 1.7470 0.6819 18443TIP3 OH211902 11.315 9.559 1.405 0.6878 0.1421 0.3137 18443TIP3 H111903 11.371 9.501 1.353 0.6009 -0.0449 0.4260 18443TIP3 H211904 11.275 9.501 1.470 -0.7793 -0.0115 -0.6829 18444TIP3 OH211905 9.490 0.257 1.079 -0.0389 -0.2170 -0.4176 18444TIP3 H111906 9.514 0.197 1.008 0.3315 0.8262 -1.1831 18444TIP3 H211907 9.500 0.344 1.042 -1.1094 0.3278 0.5101 18445TIP3 OH211908 7.300 0.814 0.377 0.1247 -0.2746 -0.3701 18445TIP3 H111909 7.377 0.759 0.360 0.2907 -0.4916 0.9623 18445TIP3 H211910 7.334 0.904 0.374 0.0884 -0.2779 -1.3703 18446TIP3 OH211911 9.525 2.754 13.189 0.2169 0.2327 0.2631 18446TIP3 H111912 9.516 2.776 13.282 -0.9689 0.2194 0.1681 18446TIP3 H211913 9.492 2.831 13.143 -1.8081 -0.7955 -0.0956 18447TIP3 OH211914 1.530 7.862 1.185 -0.0907 -0.1205 -0.2523 18447TIP3 H111915 1.553 7.792 1.246 0.0257 0.7298 0.7110 18447TIP3 H211916 1.548 7.942 1.233 0.9947 0.6070 -1.7759 18448TIP3 OH211917 3.966 6.033 3.219 0.1910 0.4857 -0.0694 18448TIP3 H111918 3.920 6.115 3.233 -0.8007 0.0113 -0.4240 18448TIP3 H211919 3.910 5.984 3.159 0.8874 -0.3482 -0.0659 18449TIP3 OH211920 10.165 0.830 4.921 -0.0242 0.4459 -0.1755 18449TIP3 H111921 10.216 0.752 4.901 0.5992 0.4713 1.2219 18449TIP3 H211922 10.075 0.807 4.899 0.1760 -0.6117 0.0927 18450TIP3 OH211923 11.567 3.017 3.556 -0.1640 -0.3427 0.2017 18450TIP3 H111924 11.608 2.946 3.506 0.0421 -0.7549 0.9443 18450TIP3 H211925 11.475 2.990 3.565 0.1504 -1.0530 1.4120 18451TIP3 OH211926 0.189 6.236 12.888 -0.1247 0.5138 -0.3809 18451TIP3 H111927 0.192 6.236 12.984 1.4631 -1.7467 -0.3511 18451TIP3 H211928 0.267 6.286 12.862 -0.6323 1.2486 -0.5203 18452TIP3 OH211929 7.038 9.999 13.177 0.0004 0.2986 -0.0499 18452TIP3 H111930 6.960 10.002 13.233 -0.5875 2.3794 -0.8835 18452TIP3 H211931 7.030 9.916 13.130 -2.0609 0.6985 -0.5175 18453TIP3 OH211932 2.797 7.295 5.289 -0.1938 -0.1149 -0.9258 18453TIP3 H111933 2.727 7.341 5.337 -0.1183 -0.5747 -0.3641 18453TIP3 H211934 2.751 7.225 5.242 -0.0704 -0.6336 -0.2793 18454TIP3 OH211935 9.226 0.678 10.031 0.0112 0.3424 0.0963 18454TIP3 H111936 9.286 0.604 10.022 -0.0394 0.3961 -0.7995 18454TIP3 H211937 9.210 0.685 10.125 0.7903 -0.1631 0.2723 18455TIP3 OH211938 6.029 4.840 11.171 -0.3805 0.0375 0.6197 18455TIP3 H111939 5.978 4.896 11.112 -1.5304 -0.6137 0.9509 18455TIP3 H211940 6.022 4.752 11.132 -0.3519 -0.2333 1.2142 18456TIP3 OH211941 5.033 1.230 13.053 -0.2028 -0.0585 -0.1295 18456TIP3 H111942 5.121 1.219 13.090 -0.4074 -1.6225 -0.0377 18456TIP3 H211943 5.033 1.319 13.018 1.2080 0.1888 0.4139 18457TIP3 OH211944 11.328 2.830 1.151 -0.4050 -0.2236 0.1878 18457TIP3 H111945 11.419 2.860 1.149 0.1475 -1.8341 -0.8665 18457TIP3 H211946 11.331 2.746 1.197 -1.0912 -1.0450 -1.2094 18458TIP3 OH211947 6.432 5.418 0.906 0.3836 0.9672 -0.2312 18458TIP3 H111948 6.343 5.403 0.939 0.3304 1.4101 -0.1687 18458TIP3 H211949 6.477 5.462 0.978 0.0230 2.7196 -1.0109 18459TIP3 OH211950 1.482 9.836 11.493 -0.1765 -0.4743 -0.5667 18459TIP3 H111951 1.499 9.913 11.439 -1.2209 0.1427 -0.0623 18459TIP3 H211952 1.400 9.857 11.539 0.2462 -1.3170 0.6254 18460TIP3 OH211953 3.732 10.761 13.206 0.0738 0.1111 -0.5907 18460TIP3 H111954 3.721 10.709 13.286 1.7958 -0.6299 -0.7924 18460TIP3 H211955 3.762 10.846 13.237 0.9381 -0.2409 -0.4526 18461TIP3 OH211956 6.576 3.508 13.481 0.0472 -0.0492 0.3383 18461TIP3 H111957 6.566 3.524 13.387 0.2101 1.7725 0.5904 18461TIP3 H211958 6.488 3.520 13.517 -0.0044 -0.6857 0.4383 18462TIP3 OH211959 0.348 0.974 0.119 -0.0084 0.4233 -0.2716 18462TIP3 H111960 0.314 1.064 0.120 -0.3714 0.2956 1.1208 18462TIP3 H211961 0.433 0.980 0.161 -0.2479 0.0446 0.2788 18463TIP3 OH211962 11.443 0.192 11.328 -0.4904 -0.2460 0.2398 18463TIP3 H111963 11.435 0.205 11.422 2.1197 1.0542 0.3705 18463TIP3 H211964 11.440 0.280 11.291 -1.2162 -0.7213 -0.8924 18464TIP3 OH211965 4.340 1.302 0.641 -0.3711 -0.5512 0.2535 18464TIP3 H111966 4.376 1.342 0.562 -0.3440 -2.4634 -0.7685 18464TIP3 H211967 4.378 1.352 0.713 0.8408 0.2726 -0.9053 18465TIP3 OH211968 0.972 11.617 1.558 0.1023 -0.0657 0.0047 18465TIP3 H111969 0.885 11.655 1.571 -0.3489 -0.6457 -1.1777 18465TIP3 H211970 0.996 11.583 1.644 -0.6245 0.5323 0.4631 18466TIP3 OH211971 3.342 9.211 12.126 0.0351 0.0948 -0.3704 18466TIP3 H111972 3.316 9.295 12.164 0.5434 0.0045 0.1874 18466TIP3 H211973 3.311 9.215 12.036 -4.3332 -1.0398 0.8457 18467TIP3 OH211974 4.120 6.593 11.737 0.4507 -0.5567 0.2695 18467TIP3 H111975 4.168 6.671 11.766 -0.0781 -0.2195 0.2404 18467TIP3 H211976 4.111 6.540 11.816 -1.0646 0.4001 0.7858 18468TIP3 OH211977 2.669 6.378 2.031 -0.1707 -0.3399 -0.3640 18468TIP3 H111978 2.626 6.461 2.048 1.8321 0.1340 3.4456 18468TIP3 H211979 2.736 6.399 1.966 -0.1395 0.8912 0.0482 18469TIP3 OH211980 10.102 8.126 9.678 0.3694 0.2491 0.2424 18469TIP3 H111981 10.191 8.146 9.650 0.7684 0.3810 1.5662 18469TIP3 H211982 10.103 8.135 9.773 -1.1002 0.4093 0.2725 18470TIP3 OH211983 4.442 8.992 9.813 0.0374 -0.2974 0.6959 18470TIP3 H111984 4.463 8.930 9.743 -1.7155 -0.1597 -0.0029 18470TIP3 H211985 4.449 9.078 9.772 -0.5341 -0.1929 0.8118 18471TIP3 OH211986 2.902 2.969 0.443 0.7697 -0.1682 0.1586 18471TIP3 H111987 2.854 2.890 0.420 -0.8840 0.8410 0.0449 18471TIP3 H211988 2.931 2.954 0.533 0.5951 -0.9384 0.0941 18472TIP3 OH211989 9.864 1.831 8.986 0.4164 0.1934 -0.1771 18472TIP3 H111990 9.911 1.908 8.955 -0.2254 1.9098 2.7663 18472TIP3 H211991 9.831 1.855 9.072 -3.0952 -2.0445 -0.6704 18473TIP3 OH211992 2.144 6.398 12.647 -0.2126 -0.4124 -0.1839 18473TIP3 H111993 2.157 6.305 12.629 -0.6825 -0.2955 -1.2346 18473TIP3 H211994 2.127 6.403 12.741 1.1245 -1.2278 0.1263 18474TIP3 OH211995 11.004 11.494 8.996 0.6003 0.1039 -0.2878 18474TIP3 H111996 11.080 11.438 8.978 0.2717 -0.2973 -0.4340 18474TIP3 H211997 10.946 11.480 8.922 0.2305 0.1553 -0.0102 18475TIP3 OH211998 9.064 6.217 10.603 0.3139 -0.0124 0.0902 18475TIP3 H111999 9.013 6.212 10.522 0.4100 0.6392 -0.0202 18475TIP3 H212000 9.057 6.309 10.629 0.3688 -0.2006 0.7681 18476TIP3 OH212001 6.533 6.006 1.043 -0.6526 -0.3560 -0.4024 18476TIP3 H112002 6.557 5.934 1.102 -0.5807 -0.9619 -1.1495 18476TIP3 H212003 6.614 6.029 0.998 -0.2656 1.4422 1.1155 18477TIP3 OH212004 2.359 3.063 12.561 0.2823 0.0959 -0.0311 18477TIP3 H112005 2.329 3.147 12.594 -0.1833 0.0197 -0.2537 18477TIP3 H212006 2.309 2.998 12.610 -0.4967 -0.0164 -0.9409 18478TIP3 OH212007 5.645 8.340 9.918 -0.0837 0.0845 0.1073 18478TIP3 H112008 5.600 8.261 9.887 -0.1467 0.6630 -1.3314 18478TIP3 H212009 5.738 8.321 9.905 -0.1192 0.3999 -0.6340 18479TIP3 OH212010 7.543 11.525 0.614 0.0900 0.4769 0.2837 18479TIP3 H112011 7.453 11.539 0.644 -0.1965 -0.7698 0.0518 18479TIP3 H212012 7.535 11.510 0.520 0.5366 0.2767 0.2740 18480TIP3 OH212013 0.498 11.000 11.470 -0.0125 0.4106 0.8987 18480TIP3 H112014 0.556 11.054 11.415 -0.4111 -1.2963 -1.3196 18480TIP3 H212015 0.548 10.920 11.485 0.2782 1.0058 3.5524 18481TIP3 OH212016 7.294 4.086 2.845 -0.4598 -0.0655 -0.7592 18481TIP3 H112017 7.281 4.179 2.829 -3.0800 -0.1002 0.7507 18481TIP3 H212018 7.369 4.063 2.789 -1.1183 2.4260 -2.8600 18482TIP3 OH212019 9.924 9.210 1.074 -0.4132 -0.3576 0.1826 18482TIP3 H112020 9.995 9.198 1.137 -0.8334 -1.1751 0.5132 18482TIP3 H212021 9.927 9.131 1.020 -1.0556 -0.3852 0.1833 18483TIP3 OH212022 2.655 7.431 13.323 -0.1745 -0.3159 0.8656 18483TIP3 H112023 2.623 7.409 13.235 1.5494 -0.1897 0.1693 18483TIP3 H212024 2.605 7.509 13.347 -1.6980 -1.1781 0.6322 18484TIP3 OH212025 3.289 4.027 11.859 0.7795 -0.3556 -0.0917 18484TIP3 H112026 3.340 4.085 11.915 -1.2430 0.7182 0.7271 18484TIP3 H212027 3.242 3.970 11.919 0.5708 -0.9618 -0.8071 18485TIP3 OH212028 10.861 8.441 4.050 0.1680 0.3473 0.3267 18485TIP3 H112029 10.884 8.369 4.108 -0.0613 0.6043 0.7458 18485TIP3 H212030 10.805 8.498 4.103 0.5824 0.9825 0.1015 18486TIP3 OH212031 8.198 10.288 12.266 0.3428 -0.3074 0.1186 18486TIP3 H112032 8.182 10.224 12.336 1.2393 1.1360 1.7056 18486TIP3 H212033 8.279 10.331 12.291 -0.2375 1.4626 -0.9124 18487TIP3 OH212034 4.773 1.096 1.102 -0.3189 0.3497 -0.0629 18487TIP3 H112035 4.721 1.019 1.079 -1.0469 0.7977 0.0691 18487TIP3 H212036 4.792 1.138 1.018 -2.3613 1.5868 0.0330 18488TIP3 OH212037 7.786 3.509 2.791 -0.3043 -0.0650 -0.4330 18488TIP3 H112038 7.691 3.500 2.802 -0.3063 0.5572 0.1188 18488TIP3 H212039 7.803 3.477 2.703 -1.0663 0.0601 -0.6315 18489TIP3 OH212040 6.340 2.415 1.562 -0.2740 -0.0017 0.2793 18489TIP3 H112041 6.269 2.428 1.500 1.2963 0.4788 -1.5035 18489TIP3 H212042 6.333 2.324 1.589 -1.6337 0.0836 0.2696 18490TIP3 OH212043 11.146 5.792 2.220 -0.0988 -0.3097 0.3094 18490TIP3 H112044 11.131 5.750 2.304 -0.3909 -1.4032 -0.2681 18490TIP3 H212045 11.059 5.808 2.184 -0.0004 0.9395 0.5702 18491TIP3 OH212046 5.387 6.409 2.017 -0.4688 0.4775 -1.0319 18491TIP3 H112047 5.335 6.398 1.937 -1.5496 -1.5624 -0.1314 18491TIP3 H212048 5.326 6.388 2.088 1.1630 -0.4601 0.1710 18492TIP3 OH212049 7.496 9.457 9.764 0.5023 -0.5992 0.4633 18492TIP3 H112050 7.488 9.552 9.774 1.5412 -0.3089 -1.0746 18492TIP3 H212051 7.553 9.431 9.837 -0.4891 -0.1959 1.4093 18493TIP3 OH212052 0.607 8.228 11.946 0.0829 -0.7996 0.0438 18493TIP3 H112053 0.662 8.194 11.876 0.4023 -1.6968 0.7196 18493TIP3 H212054 0.518 8.201 11.922 0.0748 -0.3541 -0.4493 18494TIP3 OH212055 1.660 10.946 12.103 0.2608 0.0115 0.2439 18494TIP3 H112056 1.579 10.907 12.136 0.7239 0.7673 2.4448 18494TIP3 H212057 1.646 10.956 12.009 -1.6067 -1.2227 0.3470 18495TIP3 OH212058 8.316 3.501 1.447 -0.1558 0.1634 0.0952 18495TIP3 H112059 8.378 3.574 1.449 0.3189 -0.2451 0.7526 18495TIP3 H212060 8.264 3.511 1.527 0.7232 -0.8972 0.8238 18496TIP3 OH212061 10.013 8.974 4.200 0.2570 -0.6411 -0.0161 18496TIP3 H112062 9.948 9.025 4.249 -0.5751 -1.0245 -0.7018 18496TIP3 H212063 9.999 8.884 4.231 -0.6508 -0.9756 -1.3238 18497TIP3 OH212064 7.540 2.190 8.141 -0.4712 0.0117 -0.0473 18497TIP3 H112065 7.567 2.103 8.170 1.0662 0.3363 -0.4278 18497TIP3 H212066 7.565 2.248 8.213 0.5929 0.4266 -0.7390 18498TIP3 OH212067 0.587 0.374 0.857 0.0393 0.5088 0.4523 18498TIP3 H112068 0.646 0.405 0.789 -0.0874 1.1239 0.6206 18498TIP3 H212069 0.555 0.290 0.825 -0.9324 1.3196 -0.8052 18499TIP3 OH212070 7.182 8.382 13.017 -0.4240 0.8376 -0.2579 18499TIP3 H112071 7.140 8.462 13.047 0.0791 1.0073 0.0137 18499TIP3 H212072 7.195 8.330 13.096 -0.3709 0.6690 -0.3767 18500TIP3 OH212073 10.374 1.808 13.346 0.2145 -0.5416 -0.0123 18500TIP3 H112074 10.433 1.744 13.384 0.8786 -0.1021 -0.2905 18500TIP3 H212075 10.309 1.824 13.415 0.1655 -1.3346 0.1394 18501TIP3 OH212076 7.975 1.843 4.793 -0.0863 0.4750 -0.0414 18501TIP3 H112077 8.066 1.842 4.822 -0.6766 2.0153 2.1346 18501TIP3 H212078 7.926 1.801 4.863 -1.2266 1.2508 -0.3280 18502TIP3 OH212079 3.058 2.696 12.380 0.3960 -0.2425 -0.3042 18502TIP3 H112080 3.108 2.657 12.308 1.2069 -1.3685 0.8145 18502TIP3 H212081 3.015 2.621 12.422 0.4891 0.2822 0.7767 18503TIP3 OH212082 0.543 10.369 0.184 -0.1428 -0.1108 -0.2755 18503TIP3 H112083 0.578 10.457 0.203 2.0021 -1.1309 0.8020 18503TIP3 H212084 0.501 10.379 0.098 0.9099 1.7422 -0.6341 18504TIP3 OH212085 8.240 1.549 10.319 0.1510 -0.2919 0.0647 18504TIP3 H112086 8.181 1.487 10.362 0.1393 0.6971 1.5293 18504TIP3 H212087 8.309 1.493 10.282 -0.5217 -1.2714 0.2455 18505TIP3 OH212088 0.351 1.352 4.931 0.2428 -0.8934 -0.3708 18505TIP3 H112089 0.335 1.432 4.881 -0.1888 -0.5108 0.3593 18505TIP3 H212090 0.443 1.358 4.957 0.0249 -0.2478 0.3132 18506TIP3 OH212091 7.325 4.758 11.087 -0.1859 -0.1486 0.3837 18506TIP3 H112092 7.370 4.737 11.005 -0.4780 1.1340 -0.1240 18506TIP3 H212093 7.395 4.779 11.148 0.0609 -1.5516 0.6238 18507TIP3 OH212094 3.003 1.837 2.826 -0.3158 0.2433 0.1180 18507TIP3 H112095 3.084 1.883 2.846 -0.5372 0.9246 -0.4852 18507TIP3 H212096 2.940 1.870 2.889 -0.7320 1.5605 -0.9397 18508TIP3 OH212097 10.825 0.593 9.317 0.6098 -0.2377 0.1731 18508TIP3 H112098 10.838 0.658 9.386 0.5013 0.7079 -0.6685 18508TIP3 H212099 10.825 0.509 9.363 0.2674 0.3781 1.3564 18509TIP3 OH212100 8.925 2.742 1.242 0.1366 0.3893 -0.6770 18509TIP3 H112101 8.858 2.744 1.173 0.0764 0.8657 -0.6043 18509TIP3 H212102 8.884 2.692 1.312 -0.5164 1.4695 -0.2605 18510TIP3 OH212103 7.295 1.005 2.835 -0.0076 -0.5797 0.3836 18510TIP3 H112104 7.228 0.941 2.859 -1.1770 1.2882 2.5107 18510TIP3 H212105 7.298 1.004 2.740 -0.4608 -3.2579 0.3320 18511TIP3 OH212106 9.314 5.682 2.506 0.6935 -0.0443 -0.3460 18511TIP3 H112107 9.294 5.601 2.458 -1.8378 1.7622 -2.7160 18511TIP3 H212108 9.408 5.677 2.523 0.8764 -2.8801 -1.5358 18512TIP3 OH212109 5.960 2.267 2.858 -0.1024 0.2808 0.5250 18512TIP3 H112110 6.054 2.279 2.873 0.2522 0.1487 -1.3890 18512TIP3 H212111 5.934 2.346 2.810 -1.1743 0.7037 1.7400 18513TIP3 OH212112 2.369 5.119 0.417 0.3427 0.1664 -0.2116 18513TIP3 H112113 2.342 5.121 0.325 -1.3979 0.5968 0.2648 18513TIP3 H212114 2.294 5.082 0.463 1.8962 -1.8203 0.8549 18514TIP3 OH212115 9.819 11.300 8.593 -0.0746 -0.1262 -0.2854 18514TIP3 H112116 9.754 11.369 8.605 1.9384 2.0266 -1.1981 18514TIP3 H212117 9.790 11.253 8.515 -0.6027 0.7137 -0.6031 18515TIP3 OH212118 8.584 3.861 9.732 0.8949 0.3850 0.1268 18515TIP3 H112119 8.530 3.818 9.666 2.1197 0.1729 -0.7856 18515TIP3 H212120 8.674 3.841 9.706 1.5379 -2.7731 3.8234 18516TIP3 OH212121 2.844 1.335 4.448 0.5342 0.2767 -0.0305 18516TIP3 H112122 2.840 1.421 4.407 1.4633 0.5949 0.5211 18516TIP3 H212123 2.820 1.351 4.539 0.7851 -0.0376 0.0907 18517TIP3 OH212124 3.071 5.762 10.758 0.3876 -0.0403 0.2702 18517TIP3 H112125 3.089 5.688 10.816 0.8494 1.0004 1.5045 18517TIP3 H212126 2.978 5.754 10.736 0.5276 -1.2001 0.0362 18518TIP3 OH212127 2.267 3.271 11.157 -0.7700 0.1221 0.5667 18518TIP3 H112128 2.313 3.280 11.241 2.3404 0.1982 -0.9972 18518TIP3 H212129 2.316 3.327 11.097 -2.7783 -0.0881 -1.3929 18519TIP3 OH212130 2.150 2.898 13.004 0.0885 -0.2472 0.3801 18519TIP3 H112131 2.057 2.904 13.027 0.4735 1.0552 1.7608 18519TIP3 H212132 2.162 2.808 12.975 -1.7086 -0.3000 -0.3568 18520TIP3 OH212133 7.587 3.671 1.600 -0.6050 0.7010 0.1561 18520TIP3 H112134 7.630 3.697 1.518 -1.6449 -1.7864 -1.2805 18520TIP3 H212135 7.523 3.740 1.616 -0.5432 1.1343 -1.2927 18521TIP3 OH212136 4.993 5.470 13.536 0.0479 -0.3335 -0.7066 18521TIP3 H112137 5.088 5.466 13.522 0.7881 -3.0463 3.2630 18521TIP3 H212138 4.981 5.541 13.598 -0.7817 0.7764 -2.0843 18522TIP3 OH212139 5.727 3.479 1.823 0.3785 0.3094 0.3079 18522TIP3 H112140 5.672 3.415 1.868 -0.5240 1.1910 0.4667 18522TIP3 H212141 5.809 3.479 1.873 0.3898 -0.6967 0.3145 18523TIP3 OH212142 5.411 4.403 11.701 -0.0919 0.4025 -0.0873 18523TIP3 H112143 5.442 4.493 11.711 -0.8995 0.4999 1.9194 18523TIP3 H212144 5.369 4.402 11.615 -0.2776 2.0215 -0.0537 18524TIP3 OH212145 10.383 9.496 8.974 0.2165 0.0953 -0.1959 18524TIP3 H112146 10.390 9.478 8.880 1.1088 -0.1303 -0.1020 18524TIP3 H212147 10.376 9.591 8.981 -0.0901 0.0960 -0.4986 18525TIP3 OH212148 10.420 0.230 9.344 -0.3907 -0.5526 -0.6965 18525TIP3 H112149 10.462 0.309 9.378 -0.9027 -0.4496 -0.2892 18525TIP3 H212150 10.478 0.200 9.274 -0.0177 -0.0076 -0.6256 18526TIP3 OH212151 1.021 0.867 12.809 -0.1809 -0.5570 0.4135 18526TIP3 H112152 0.967 0.826 12.878 0.2021 -2.4497 -0.3408 18526TIP3 H212153 1.101 0.814 12.807 -1.3717 -2.5877 -3.4421 18527TIP3 OH212154 8.664 7.796 11.105 -0.3362 -0.3704 0.7162 18527TIP3 H112155 8.608 7.836 11.171 -0.9519 -0.6776 0.3900 18527TIP3 H212156 8.752 7.832 11.122 -0.5363 -0.2606 1.5306 18528TIP3 OH212157 5.190 5.380 13.290 -0.1403 0.0073 -0.7289 18528TIP3 H112158 5.201 5.465 13.247 2.0738 -0.2027 -0.6840 18528TIP3 H212159 5.222 5.316 13.225 1.0940 -0.4970 0.3342 18529TIP3 OH212160 11.261 1.553 11.533 0.4972 -0.3546 0.1594 18529TIP3 H112161 11.249 1.541 11.627 -1.7606 2.2297 0.3296 18529TIP3 H212162 11.333 1.617 11.527 1.7647 -1.7503 -0.0031 18530TIP3 OH212163 1.767 8.303 12.069 -0.7279 0.3433 -0.7526 18530TIP3 H112164 1.749 8.222 12.021 1.1062 -0.9865 0.6905 18530TIP3 H212165 1.806 8.361 12.003 -2.1904 0.1793 -1.8378 18531TIP3 OH212166 4.646 6.431 1.578 0.0616 -0.5195 -0.6463 18531TIP3 H112167 4.617 6.428 1.669 -0.9517 -2.0816 -0.9834 18531TIP3 H212168 4.728 6.480 1.581 -0.9164 1.1616 0.8260 18532TIP3 OH212169 8.018 9.930 2.179 -0.5397 -0.2414 -0.2839 18532TIP3 H112170 8.094 9.876 2.202 -0.4620 -0.2636 -0.5923 18532TIP3 H212171 8.046 10.020 2.196 -0.4056 -0.2408 -0.5129 18533TIP3 OH212172 5.444 0.232 0.850 0.3552 -0.1093 -0.2345 18533TIP3 H112173 5.434 0.314 0.800 0.3698 -0.5778 -1.0312 18533TIP3 H212174 5.354 0.205 0.869 0.3683 0.4406 0.6209 18534TIP3 OH212175 9.673 2.299 0.449 -0.0641 0.0939 0.4073 18534TIP3 H112176 9.667 2.392 0.473 0.2880 0.0382 0.7114 18534TIP3 H212177 9.761 2.290 0.413 0.7234 -0.5847 2.3942 18535TIP3 OH212178 4.164 4.795 1.920 0.4267 0.2886 0.5167 18535TIP3 H112179 4.143 4.794 2.014 1.0409 1.5807 0.6880 18535TIP3 H212180 4.249 4.752 1.915 0.3885 0.2078 0.5395 18536TIP3 OH212181 1.319 1.255 11.339 0.1757 0.1296 0.2290 18536TIP3 H112182 1.347 1.285 11.425 0.5643 0.2686 0.0554 18536TIP3 H212183 1.368 1.309 11.277 -1.3368 1.1934 -0.0948 18537TIP3 OH212184 0.085 4.160 9.828 0.4605 -0.3663 -0.2432 18537TIP3 H112185 0.132 4.089 9.870 -1.9033 -3.1307 -1.8242 18537TIP3 H212186 0.126 4.169 9.742 0.6721 0.1272 -0.0954 18538TIP3 OH212187 2.587 2.139 0.885 0.1678 0.1684 -0.2379 18538TIP3 H112188 2.492 2.131 0.883 0.1889 -0.5098 0.7590 18538TIP3 H212189 2.619 2.050 0.897 0.8763 0.5176 0.6027 18539TIP3 OH212190 7.827 5.642 0.068 -0.4778 -0.1150 0.4782 18539TIP3 H112191 7.862 5.554 0.059 -0.5599 0.0341 -2.1181 18539TIP3 H212192 7.766 5.636 0.141 -0.8049 -2.3267 0.0989 18540TIP3 OH212193 9.650 5.400 10.670 0.2601 0.3036 -0.3856 18540TIP3 H112194 9.564 5.413 10.630 0.8480 0.3343 -1.6739 18540TIP3 H212195 9.647 5.453 10.750 -1.3939 -0.7888 0.3422 18541TIP3 OH212196 1.314 6.754 13.396 0.0556 -0.1001 0.2314 18541TIP3 H112197 1.315 6.836 13.446 1.1293 0.0302 0.0255 18541TIP3 H212198 1.279 6.690 13.458 0.1525 0.3143 0.7302 18542TIP3 OH212199 9.953 4.256 11.300 0.0805 -0.2965 -0.4515 18542TIP3 H112200 9.973 4.233 11.209 0.4044 0.4569 -0.5714 18542TIP3 H212201 9.999 4.339 11.315 0.2210 -0.5270 0.4701 18543TIP3 OH212202 5.966 0.913 12.209 -0.5723 -0.1746 0.3071 18543TIP3 H112203 6.037 0.850 12.194 -1.3754 -1.3351 1.1648 18543TIP3 H212204 5.895 0.860 12.246 -2.5631 0.5773 -2.1277 18544TIP3 OH212205 1.115 0.090 1.230 -0.0100 0.0147 0.1647 18544TIP3 H112206 1.111 0.175 1.185 0.2058 -1.0434 -1.9888 18544TIP3 H212207 1.024 0.063 1.238 0.0077 -0.9732 -2.1634 18545TIP3 OH212208 9.957 2.430 9.264 0.0291 -0.2726 0.3353 18545TIP3 H112209 9.935 2.523 9.254 0.1523 -0.2501 0.2740 18545TIP3 H212210 9.993 2.424 9.353 0.1592 -0.2351 0.2848 18546TIP3 OH212211 6.705 11.484 1.718 -0.2693 0.0503 0.1436 18546TIP3 H112212 6.615 11.489 1.685 -0.5002 0.9491 0.8452 18546TIP3 H212213 6.736 11.397 1.692 -0.5025 0.6058 -2.1631 18547TIP3 OH212214 11.294 10.013 3.551 -0.3205 0.1548 -0.2050 18547TIP3 H112215 11.354 10.088 3.552 1.0607 -0.7512 -3.0101 18547TIP3 H212216 11.207 10.052 3.541 0.2540 1.4285 -0.4698 18548TIP3 OH212217 9.823 0.928 12.075 0.3659 0.3498 0.7760 18548TIP3 H112218 9.845 0.898 11.987 0.7385 -1.3021 1.4014 18548TIP3 H212219 9.856 1.018 12.079 0.8559 0.2439 -0.5828 18549TIP3 OH212220 8.855 8.977 2.069 -0.4348 -0.0864 0.5757 18549TIP3 H112221 8.805 8.951 1.991 0.2017 0.0720 0.1153 18549TIP3 H212222 8.879 9.068 2.053 1.3498 -0.6109 0.0660 18550TIP3 OH212223 0.294 9.093 1.515 -0.2836 -0.2240 0.0641 18550TIP3 H112224 0.241 9.038 1.573 -0.7544 0.9797 0.8257 18550TIP3 H212225 0.383 9.080 1.545 -0.4859 0.0916 0.8377 18551TIP3 OH212226 6.332 5.514 2.035 0.5606 0.0853 -0.2653 18551TIP3 H112227 6.380 5.480 1.959 -1.7273 -0.5405 -1.5461 18551TIP3 H212228 6.326 5.439 2.095 -0.2804 -0.3813 -0.9013 18552TIP3 OH212229 1.280 11.338 2.459 0.5339 0.0771 -0.4690 18552TIP3 H112230 1.285 11.412 2.398 2.3459 0.1019 -0.3503 18552TIP3 H212231 1.292 11.261 2.404 -0.1134 -0.0483 -0.4338 18553TIP3 OH212232 5.341 8.253 12.526 -0.3406 -0.5638 -0.3027 18553TIP3 H112233 5.298 8.337 12.543 0.2563 -0.3908 0.4213 18553TIP3 H212234 5.384 8.265 12.441 0.7447 0.2916 0.3407 18554TIP3 OH212235 6.591 1.949 11.964 -0.2243 0.7409 0.5814 18554TIP3 H112236 6.652 2.003 11.914 -0.3239 -0.8657 -1.4195 18554TIP3 H212237 6.646 1.895 12.020 -0.0987 2.4190 2.1482 18555TIP3 OH212238 3.269 8.309 1.390 0.6501 -0.3698 -0.3663 18555TIP3 H112239 3.200 8.350 1.339 -1.7293 -2.2758 1.1160 18555TIP3 H212240 3.296 8.234 1.337 0.4667 -0.5220 -0.2431 18556TIP3 OH212241 2.583 3.586 8.837 -0.2961 -0.2403 0.4623 18556TIP3 H112242 2.671 3.553 8.854 0.7645 1.8132 -0.5948 18556TIP3 H212243 2.527 3.508 8.834 1.2770 -1.5071 2.1656 18557TIP3 OH212244 5.845 3.453 1.382 -0.4839 -0.1758 -0.1465 18557TIP3 H112245 5.752 3.435 1.394 -0.0993 -2.1659 0.1747 18557TIP3 H212246 5.874 3.389 1.317 1.0672 -1.0151 1.3014 18558TIP3 OH212247 11.588 3.825 8.947 -0.3502 0.1440 0.2884 18558TIP3 H112248 11.536 3.841 9.025 1.5913 -1.1094 1.9429 18558TIP3 H212249 11.666 3.879 8.959 -0.0241 -0.0542 -0.8035 18559TIP3 OH212250 3.545 3.746 10.729 0.1561 -0.1094 -0.0245 18559TIP3 H112251 3.562 3.653 10.741 -1.5203 -0.6190 -1.3206 18559TIP3 H212252 3.614 3.789 10.779 2.1946 -2.0195 -1.0105 18560TIP3 OH212253 1.408 5.618 8.770 0.4449 0.2296 -0.0434 18560TIP3 H112254 1.448 5.688 8.822 0.1701 2.2789 -2.3769 18560TIP3 H212255 1.314 5.626 8.787 0.4194 0.3968 -0.2564 18561TIP3 OH212256 8.798 6.151 13.281 0.0479 -0.0013 0.2972 18561TIP3 H112257 8.730 6.204 13.239 0.8975 0.2056 -0.8643 18561TIP3 H212258 8.826 6.089 13.214 -0.4157 -1.4691 1.4083 18562TIP3 OH212259 9.507 3.476 10.068 0.3498 -0.8083 -0.1218 18562TIP3 H112260 9.436 3.519 10.020 0.1780 -0.2161 0.6349 18562TIP3 H212261 9.581 3.478 10.007 0.7424 1.8033 0.3307 18563TIP3 OH212262 0.598 7.534 2.258 0.2404 0.4621 -0.0788 18563TIP3 H112263 0.621 7.549 2.350 -0.6362 1.7732 -0.0399 18563TIP3 H212264 0.523 7.591 2.243 0.4206 0.3290 -1.6318 18564TIP3 OH212265 3.392 7.011 4.431 0.3939 0.1632 -0.2102 18564TIP3 H112266 3.458 6.945 4.410 1.0573 0.4479 0.9064 18564TIP3 H212267 3.316 6.961 4.460 0.7052 -0.1270 0.1113 18565TIP3 OH212268 6.741 3.898 4.310 0.1206 -0.5576 0.3112 18565TIP3 H112269 6.789 3.824 4.273 0.6329 -0.4192 0.6879 18565TIP3 H212270 6.798 3.931 4.379 -0.4839 -0.3446 0.7169 18566TIP3 OH212271 8.407 5.672 11.129 0.5809 -0.4609 0.0585 18566TIP3 H112272 8.425 5.613 11.203 1.9999 1.1004 1.0136 18566TIP3 H212273 8.312 5.682 11.130 0.4110 -1.8610 0.5463 18567TIP3 OH212274 1.991 4.584 1.865 0.0595 0.0547 -0.3262 18567TIP3 H112275 2.069 4.533 1.886 -0.6505 -1.9638 -2.2189 18567TIP3 H212276 2.025 4.659 1.816 0.9474 0.2277 0.5181 18568TIP3 OH212277 6.882 9.081 2.425 -0.0050 0.1257 0.1930 18568TIP3 H112278 6.931 9.118 2.352 1.5063 -2.0168 0.0569 18568TIP3 H212279 6.860 8.992 2.398 -2.7002 0.4744 0.8895 18569TIP3 OH212280 9.420 5.183 2.780 0.0972 -0.0254 0.7318 18569TIP3 H112281 9.350 5.248 2.779 -1.3532 -1.5380 0.2528 18569TIP3 H212282 9.495 5.229 2.741 -0.7627 1.4603 0.7415 18570TIP3 OH212283 1.563 5.582 3.633 -0.3203 0.4580 -0.3262 18570TIP3 H112284 1.532 5.671 3.652 0.3399 0.0871 3.1255 18570TIP3 H212285 1.657 5.592 3.619 -0.0278 0.2196 1.3015 18571TIP3 OH212286 5.591 8.819 1.878 -0.3061 -0.1498 -0.4029 18571TIP3 H112287 5.535 8.812 1.955 0.1347 -0.7696 -0.1348 18571TIP3 H212288 5.644 8.740 1.879 1.7343 1.1456 0.2334 18572TIP3 OH212289 2.924 4.858 0.694 -0.3293 -0.9616 -0.2366 18572TIP3 H112290 2.941 4.947 0.722 -0.6077 -0.8569 -0.3910 18572TIP3 H212291 2.967 4.851 0.608 -1.5711 -0.4932 -0.9260 18573TIP3 OH212292 4.141 7.705 2.359 -0.9972 -0.0953 -0.2459 18573TIP3 H112293 4.193 7.731 2.436 -0.1798 -1.5172 -0.2753 18573TIP3 H212294 4.051 7.698 2.392 -0.8377 0.3875 0.3096 18574TIP3 OH212295 2.575 2.941 11.806 0.2278 0.0529 0.5074 18574TIP3 H112296 2.553 3.005 11.874 -0.5347 -1.2759 1.5715 18574TIP3 H212297 2.579 2.858 11.853 0.3422 -0.8112 -0.9855 18575TIP3 OH212298 9.607 7.086 4.334 0.3068 -0.1425 0.2464 18575TIP3 H112299 9.566 7.030 4.401 -0.0017 1.1818 1.1996 18575TIP3 H212300 9.535 7.138 4.299 0.7222 0.2564 -0.0279 18576TIP3 OH212301 5.004 3.186 3.997 1.0035 0.4026 0.1345 18576TIP3 H112302 5.030 3.274 4.024 0.5293 0.7394 -0.4852 18576TIP3 H212303 4.939 3.159 4.062 -3.0480 2.7065 -2.5280 18577TIP3 OH212304 11.532 2.663 0.376 -0.4936 -0.3119 -0.4208 18577TIP3 H112305 11.473 2.736 0.356 2.1427 1.5743 -1.8474 18577TIP3 H212306 11.617 2.704 0.392 0.2525 -2.7682 3.0856 18578TIP3 OH212307 0.049 10.865 10.002 -0.1137 0.1460 0.8505 18578TIP3 H112308 0.127 10.913 10.029 0.3671 1.3109 -2.1842 18578TIP3 H212309 0.082 10.796 9.944 -1.3044 1.0751 -1.0350 18579TIP3 OH212310 7.688 11.648 0.178 0.0255 0.0827 -0.6792 18579TIP3 H112311 7.633 11.599 0.239 -0.0886 1.7322 0.6127 18579TIP3 H212312 7.752 11.584 0.146 0.1165 -0.8484 1.2162 18580TIP3 OH212313 2.506 5.748 3.775 0.5993 -0.3494 -0.3792 18580TIP3 H112314 2.431 5.709 3.731 0.7120 -0.4698 -0.4660 18580TIP3 H212315 2.578 5.739 3.713 0.8113 -0.7183 -0.0839 18581TIP3 OH212316 10.911 6.797 2.719 0.5200 -0.4204 0.2437 18581TIP3 H112317 10.891 6.825 2.630 0.4533 0.3836 0.5003 18581TIP3 H212318 10.991 6.746 2.711 0.3622 -0.5869 -0.3114 18582TIP3 OH212319 11.449 3.090 2.174 0.2757 -0.0209 -0.9034 18582TIP3 H112320 11.413 3.004 2.152 2.0191 -0.6560 -1.4195 18582TIP3 H212321 11.450 3.091 2.270 -0.4437 -0.2686 -0.8878 18583TIP3 OH212322 0.304 2.444 13.342 -0.5643 0.1446 -0.6198 18583TIP3 H112323 0.343 2.518 13.295 1.6529 -1.2041 -1.0808 18583TIP3 H212324 0.354 2.437 13.423 -2.5284 0.7372 0.7086 18584TIP3 OH212325 10.836 1.680 11.449 0.1408 0.2725 0.5642 18584TIP3 H112326 10.865 1.628 11.374 2.1173 0.4870 1.1353 18584TIP3 H212327 10.916 1.717 11.485 -0.8160 0.5618 2.5069 18585TIP3 OH212328 0.267 7.462 -0.011 -0.2300 0.7036 -0.1672 18585TIP3 H112329 0.201 7.491 0.052 0.1031 -0.6447 0.8446 18585TIP3 H212330 0.342 7.438 0.042 0.5871 0.8944 -1.2037 18586TIP3 OH212331 7.083 3.494 3.971 -0.7642 0.4618 0.8686 18586TIP3 H112332 6.989 3.511 3.960 -0.2556 1.7324 -2.8654 18586TIP3 H212333 7.088 3.401 3.995 -2.9458 0.0627 0.0070 18587TIP3 OH212334 0.806 2.276 13.214 0.0025 0.6069 -0.1417 18587TIP3 H112335 0.827 2.259 13.123 0.1891 0.5747 -0.0933 18587TIP3 H212336 0.889 2.261 13.261 0.4454 2.5530 -0.2078 18588TIP3 OH212337 3.192 5.974 11.077 0.0058 -0.5396 -0.4591 18588TIP3 H112338 3.144 5.959 11.159 0.6315 -0.4568 -0.0672 18588TIP3 H212339 3.124 5.984 11.011 -0.5613 -4.5788 -0.7265 18589TIP3 OH212340 6.222 8.784 12.299 -0.0234 0.4878 0.5310 18589TIP3 H112341 6.199 8.708 12.353 0.7233 0.6947 1.1648 18589TIP3 H212342 6.139 8.827 12.280 -0.4454 -0.4280 0.2504 18590TIP3 OH212343 0.872 6.903 10.085 0.0338 0.2497 0.3209 18590TIP3 H112344 0.941 6.966 10.104 -0.7740 0.8088 1.4914 18590TIP3 H212345 0.791 6.953 10.092 -0.5119 -0.2842 -1.4636 18591TIP3 OH212346 9.443 0.088 3.238 -0.4775 -0.0654 -0.2389 18591TIP3 H112347 9.395 0.153 3.289 -0.5479 -1.0168 0.9576 18591TIP3 H212348 9.400 0.005 3.259 1.0335 -0.7993 0.0869 18592TIP3 OH212349 4.277 6.249 11.612 -0.1741 -0.6343 0.0555 18592TIP3 H112350 4.317 6.293 11.687 0.2507 -3.3890 1.5620 18592TIP3 H212351 4.351 6.212 11.564 -0.5510 -0.0722 -1.0083 18593TIP3 OH212352 1.252 0.000 10.711 0.1632 -0.6620 0.1353 18593TIP3 H112353 1.226 0.079 10.663 -0.5138 0.2226 1.8924 18593TIP3 H212354 1.348 0.005 10.713 0.1516 -0.1383 -0.1722 18594TIP3 OH212355 2.891 2.686 12.704 0.1275 -0.0051 -0.0279 18594TIP3 H112356 2.817 2.702 12.645 -0.0915 -0.0770 0.2277 18594TIP3 H212357 2.858 2.623 12.768 0.3160 0.1957 0.2694 18595TIP3 OH212358 2.613 10.373 12.315 -0.1121 0.1034 0.2000 18595TIP3 H112359 2.552 10.330 12.375 0.1685 -0.3871 0.1404 18595TIP3 H212360 2.593 10.335 12.229 1.3164 -1.2377 0.4260 18596TIP3 OH212361 1.038 11.404 4.540 -0.0107 0.5582 -0.5106 18596TIP3 H112362 0.967 11.372 4.484 -1.2329 1.4145 0.4795 18596TIP3 H212363 1.054 11.493 4.508 -1.5923 1.5341 1.2042 18597TIP3 OH212364 2.329 1.236 10.765 -0.7098 -0.8721 0.7075 18597TIP3 H112365 2.278 1.178 10.821 -0.2252 -0.2140 1.8598 18597TIP3 H212366 2.298 1.217 10.676 -1.1434 -2.2922 1.1309 18598TIP3 OH212367 2.548 6.785 12.100 0.3661 -0.4376 0.1936 18598TIP3 H112368 2.562 6.772 12.194 0.2698 -2.6651 -0.0330 18598TIP3 H212369 2.464 6.743 12.082 -0.1455 0.9160 -0.7358 18599TIP3 OH212370 7.972 1.930 13.256 0.2723 -0.2244 1.0012 18599TIP3 H112371 7.906 1.861 13.250 -0.6246 0.4689 2.3267 18599TIP3 H212372 8.056 1.884 13.258 -0.0079 -1.0714 -2.1643 18600TIP3 OH212373 9.623 1.506 12.284 0.6137 0.1141 -0.2871 18600TIP3 H112374 9.574 1.457 12.350 -1.6314 1.0598 -1.1381 18600TIP3 H212375 9.585 1.478 12.201 0.6692 1.8056 -0.9138 18601TIP3 OH212376 8.564 0.586 0.988 -0.0812 -0.3328 -0.2946 18601TIP3 H112377 8.555 0.668 0.940 -0.1684 -0.5443 -0.6426 18601TIP3 H212378 8.521 0.521 0.933 1.4781 -0.9399 -0.8480 18602TIP3 OH212379 7.516 2.938 4.360 -0.4726 -0.5047 -0.1932 18602TIP3 H112380 7.451 2.958 4.428 -0.0016 -0.1987 0.1732 18602TIP3 H212381 7.596 2.919 4.409 0.3500 1.4563 -0.7096 18603TIP3 OH212382 2.168 2.010 10.780 -0.5708 0.0521 -0.1656 18603TIP3 H112383 2.155 1.939 10.843 1.5987 -2.6122 -2.4964 18603TIP3 H212384 2.160 2.090 10.833 -1.4941 -1.9023 2.9121 18604TIP3 OH212385 9.641 11.182 12.210 -0.4873 0.6278 0.0150 18604TIP3 H112386 9.726 11.222 12.191 -0.2589 0.4769 0.7143 18604TIP3 H212387 9.621 11.209 12.299 -0.7568 -0.0748 0.1717 18605TIP3 OH212388 10.624 4.336 0.907 -0.1206 -0.2407 0.3782 18605TIP3 H112389 10.630 4.401 0.977 1.0011 -1.1595 1.1694 18605TIP3 H212390 10.575 4.263 0.946 -0.4569 -0.3160 -0.1639 18606TIP3 OH212391 10.800 3.144 8.914 -0.2950 -0.8309 0.6894 18606TIP3 H112392 10.771 3.193 8.837 -2.2200 -0.9618 1.2841 18606TIP3 H212393 10.888 3.114 8.891 0.0869 1.0466 -0.5478 18607TIP3 OH212394 3.986 11.473 8.673 -0.0435 0.1053 0.1572 18607TIP3 H112395 4.071 11.456 8.631 -0.5011 0.0978 -0.8023 18607TIP3 H212396 3.923 11.424 8.620 -0.5937 -0.2972 1.1586 18608TIP3 OH212397 0.922 2.021 1.409 0.2504 0.6701 -0.6865 18608TIP3 H112398 0.978 2.060 1.475 1.9876 -0.6754 -1.3103 18608TIP3 H212399 0.966 2.039 1.326 -0.5157 0.0260 -1.2470 18609TIP3 OH212400 4.893 5.371 10.880 -0.0350 -0.6012 -0.5797 18609TIP3 H112401 4.914 5.462 10.856 -1.2997 -0.2707 -0.5253 18609TIP3 H212402 4.921 5.320 10.804 4.1434 -0.7015 0.8163 18610TIP3 OH212403 1.998 2.714 1.252 0.5202 0.0117 0.0477 18610TIP3 H112404 2.080 2.763 1.256 0.9252 -0.6166 -0.4914 18610TIP3 H212405 1.930 2.782 1.251 1.0843 0.5749 -1.0585 18611TIP3 OH212406 4.991 7.357 3.637 -0.2942 -0.1120 -0.0916 18611TIP3 H112407 5.025 7.270 3.615 -0.5413 -0.4031 0.6564 18611TIP3 H212408 5.052 7.391 3.702 -0.1859 0.2927 -0.3966 18612TIP3 OH212409 0.097 2.406 4.469 0.0342 0.2954 0.0077 18612TIP3 H112410 0.025 2.368 4.519 0.0602 -0.9218 -0.8382 18612TIP3 H212411 0.059 2.482 4.425 -0.4813 0.2176 0.3168 18613TIP3 OH212412 9.182 1.121 12.193 0.1106 0.2572 -0.0306 18613TIP3 H112413 9.270 1.106 12.227 0.7613 1.2501 -1.2037 18613TIP3 H212414 9.175 1.216 12.185 -1.6945 0.3298 1.5805 18614TIP3 OH212415 1.281 2.966 10.918 -0.1436 0.2202 0.1934 18614TIP3 H112416 1.258 3.028 10.849 -0.5034 -2.1793 -1.9880 18614TIP3 H212417 1.270 3.016 10.999 2.1585 3.8158 -1.4130 18615TIP3 OH212418 10.135 0.405 1.466 -0.0722 -0.1796 0.4314 18615TIP3 H112419 10.069 0.446 1.410 0.0334 -0.4565 0.1004 18615TIP3 H212420 10.179 0.478 1.509 0.8058 0.1129 -0.9260 18616TIP3 OH212421 3.127 4.947 4.036 0.2627 0.2347 0.1928 18616TIP3 H112422 3.175 4.980 4.112 0.0712 1.7627 -0.2978 18616TIP3 H212423 3.108 5.026 3.985 -0.7766 -0.6124 -0.7664 18617TIP3 OH212424 11.046 1.024 2.499 0.0539 -0.0362 0.0932 18617TIP3 H112425 11.140 1.035 2.482 -0.0714 -0.9817 -1.3287 18617TIP3 H212426 11.022 1.102 2.548 1.3794 0.7223 -0.4062 18618TIP3 OH212427 8.785 5.943 9.710 0.0718 -0.2304 0.3504 18618TIP3 H112428 8.880 5.947 9.699 0.1231 -2.9125 -0.9641 18618TIP3 H212429 8.752 5.918 9.624 -1.5179 -2.2889 1.4632 18619TIP3 OH212430 11.578 10.671 13.190 0.5090 -0.3480 0.3962 18619TIP3 H112431 11.557 10.736 13.257 -0.3913 -0.8427 0.6116 18619TIP3 H212432 11.627 10.603 13.237 -0.4181 -0.8603 0.6351 18620TIP3 OH212433 1.952 11.254 2.593 -0.3002 0.3669 -0.0171 18620TIP3 H112434 2.005 11.289 2.665 0.5878 -0.4613 -0.2610 18620TIP3 H212435 1.918 11.171 2.626 -2.9730 1.6639 0.8195 18621TIP3 OH212436 9.348 0.702 9.548 0.5688 -0.4417 0.1828 18621TIP3 H112437 9.341 0.778 9.606 -0.9788 -0.6214 0.2626 18621TIP3 H212438 9.300 0.633 9.593 -1.6026 -0.2935 -1.7334 18622TIP3 OH212439 5.288 1.487 1.077 -0.1123 -0.1182 0.0859 18622TIP3 H112440 5.235 1.409 1.097 1.6082 -0.8298 2.3997 18622TIP3 H212441 5.282 1.540 1.157 0.6780 0.9582 -0.5548 18623TIP3 OH212442 11.173 7.621 10.099 -0.2589 0.0419 0.8310 18623TIP3 H112443 11.165 7.530 10.072 -0.5393 0.4320 -0.4686 18623TIP3 H212444 11.119 7.628 10.178 -0.6137 -0.8039 0.6696 18624TIP3 OH212445 9.115 9.092 2.761 0.2938 -0.0235 0.2921 18624TIP3 H112446 9.137 9.031 2.832 0.6564 -3.8058 -2.7273 18624TIP3 H212447 9.030 9.129 2.785 -1.0841 -3.5254 1.4061 18625TIP3 OH212448 0.890 6.108 0.444 -0.0898 -0.0130 0.5078 18625TIP3 H112449 0.968 6.161 0.424 -0.7929 0.8640 0.0029 18625TIP3 H212450 0.865 6.137 0.532 -0.3640 0.3678 0.3076 18626TIP3 OH212451 4.919 2.318 0.585 -0.3916 0.2128 -0.1290 18626TIP3 H112452 4.906 2.226 0.609 -0.3897 -0.0107 -0.9693 18626TIP3 H212453 4.865 2.331 0.507 1.2339 0.3533 -1.2681 18627TIP3 OH212454 0.119 4.000 3.164 -0.0675 0.0170 0.4114 18627TIP3 H112455 0.185 4.069 3.179 0.6544 -0.7699 0.9278 18627TIP3 H212456 0.111 3.956 3.248 0.4901 -1.4037 -0.2603 18628TIP3 OH212457 5.387 10.018 9.195 -0.4004 0.4823 -0.2076 18628TIP3 H112458 5.396 10.110 9.167 -0.1936 0.3346 -0.6316 18628TIP3 H212459 5.400 9.968 9.114 0.5557 0.0300 0.2199 18629TIP3 OH212460 6.718 0.986 12.179 0.5899 0.5013 0.5598 18629TIP3 H112461 6.697 1.078 12.194 0.1148 0.4435 0.2842 18629TIP3 H212462 6.739 0.951 12.265 0.9808 0.9190 0.6353 18630TIP3 OH212463 8.939 5.784 12.211 0.3750 -0.1476 -0.1782 18630TIP3 H112464 8.936 5.688 12.211 1.9767 -0.3164 2.8529 18630TIP3 H212465 8.850 5.810 12.236 0.3632 -0.9572 0.6998 18631TIP3 OH212466 9.544 8.566 1.347 -0.0119 -0.4429 1.0349 18631TIP3 H112467 9.512 8.634 1.407 -1.1743 -1.1108 1.1929 18631TIP3 H212468 9.483 8.493 1.358 -1.1588 -0.0688 -2.0047 18632TIP3 OH212469 10.747 3.809 10.863 0.0706 -0.7651 -0.2702 18632TIP3 H112470 10.684 3.874 10.896 1.4040 0.4266 0.0310 18632TIP3 H212471 10.760 3.750 10.936 -1.8216 -1.9667 -0.8259 18633TIP3 OH212472 5.247 11.318 8.658 -0.3312 0.2898 -0.4504 18633TIP3 H112473 5.220 11.406 8.685 0.9213 1.1703 -1.9233 18633TIP3 H212474 5.331 11.331 8.614 2.2190 -2.1803 3.1524 18634TIP3 OH212475 7.524 3.096 11.730 0.2554 -0.2034 0.1968 18634TIP3 H112476 7.481 3.060 11.808 -0.9332 -1.1368 -0.8318 18634TIP3 H212477 7.609 3.128 11.761 -0.3019 -0.2910 1.9083 18635TIP3 OH212478 7.565 5.508 12.945 -1.2243 0.4638 -0.0118 18635TIP3 H112479 7.623 5.438 12.913 -1.5788 -0.0177 0.3862 18635TIP3 H212480 7.586 5.515 13.038 -1.5473 0.5380 0.0559 18636TIP3 OH212481 4.480 6.950 11.427 -0.4721 -0.5507 0.0760 18636TIP3 H112482 4.495 6.859 11.401 -0.2752 -0.5517 0.1890 18636TIP3 H212483 4.473 6.998 11.345 -3.4493 -1.0992 -0.0933 18637TIP3 OH212484 8.370 3.688 0.747 -0.3741 -1.0422 -0.1311 18637TIP3 H112485 8.341 3.681 0.656 -0.8343 -1.3929 0.0364 18637TIP3 H212486 8.465 3.686 0.743 -0.3678 -3.6511 -0.4390 18638TIP3 OH212487 4.796 4.257 8.915 -0.2336 0.1795 -0.0473 18638TIP3 H112488 4.840 4.227 8.835 -1.2020 2.1215 -1.3810 18638TIP3 H212489 4.776 4.176 8.963 2.0854 -0.9241 -0.7912 18639TIP3 OH212490 5.444 4.893 10.512 -0.1136 -0.1574 0.5598 18639TIP3 H112491 5.369 4.935 10.473 -0.5850 -1.2822 0.2073 18639TIP3 H212492 5.419 4.878 10.603 0.2088 0.6550 0.7913 18640TIP3 OH212493 9.947 6.063 1.220 -0.3066 -0.1512 0.2192 18640TIP3 H112494 9.888 6.080 1.294 -0.0166 -0.7501 0.6041 18640TIP3 H212495 10.022 6.120 1.236 0.0813 -0.7950 0.7965 18641TIP3 OH212496 3.728 3.471 2.172 0.0168 -0.2836 -0.0706 18641TIP3 H112497 3.804 3.458 2.230 0.4855 1.3285 -0.2738 18641TIP3 H212498 3.760 3.443 2.086 0.6369 1.0433 -0.2917 18642TIP3 OH212499 0.863 10.110 11.675 0.2746 0.4009 -0.5864 18642TIP3 H112500 0.902 10.197 11.682 0.7170 0.2041 -0.5834 18642TIP3 H212501 0.796 10.118 11.607 0.6549 0.6174 -0.9334 18643TIP3 OH212502 8.833 2.010 1.654 -0.0584 -0.4393 0.1941 18643TIP3 H112503 8.826 1.978 1.744 0.2954 -0.1390 0.3301 18643TIP3 H212504 8.748 1.989 1.615 -0.6256 0.4454 0.9240 18644TIP3 OH212505 1.431 2.060 1.320 0.1438 -0.0677 -0.0249 18644TIP3 H112506 1.523 2.085 1.309 0.5929 -1.2517 0.8964 18644TIP3 H212507 1.410 2.014 1.239 0.7250 -0.8413 0.2576 18645TIP3 OH212508 10.499 0.351 1.501 0.4174 0.7474 0.1920 18645TIP3 H112509 10.584 0.344 1.546 1.2052 -2.4825 -1.4196 18645TIP3 H212510 10.507 0.429 1.446 1.9092 1.1717 0.9549 18646TIP3 OH212511 3.254 7.422 11.668 1.1001 0.1899 0.2141 18646TIP3 H112512 3.339 7.464 11.653 2.0962 -2.0969 -1.1074 18646TIP3 H212513 3.267 7.371 11.747 -0.4049 2.8935 2.3830 18647TIP3 OH212514 1.126 1.669 1.396 0.0662 0.6296 0.2317 18647TIP3 H112515 1.068 1.737 1.429 0.4000 0.8923 0.2848 18647TIP3 H212516 1.184 1.649 1.469 -0.7992 -0.5847 0.6172 18648TIP3 OH212517 2.227 8.713 11.748 0.2184 0.1036 0.4392 18648TIP3 H112518 2.317 8.703 11.715 -0.0928 -2.5813 0.1193 18648TIP3 H212519 2.226 8.799 11.790 2.6971 0.5659 -0.2548 18649TIP3 OH212520 6.474 11.187 8.474 -0.2326 -0.1678 0.2601 18649TIP3 H112521 6.498 11.116 8.414 -0.3593 2.2895 -2.9837 18649TIP3 H212522 6.557 11.231 8.492 -0.4598 0.1895 0.4358 18650TIP3 OH212523 0.251 10.580 3.167 -0.5450 0.3126 -0.1901 18650TIP3 H112524 0.310 10.509 3.193 0.6982 0.4768 -2.3625 18650TIP3 H212525 0.164 10.539 3.165 0.0410 -0.9386 -0.6503 18651TIP3 OH212526 2.936 0.597 11.176 -0.0913 -0.3059 -0.0856 18651TIP3 H112527 3.022 0.595 11.217 0.5772 -0.2394 -1.4379 18651TIP3 H212528 2.951 0.633 11.089 -1.2515 -1.6077 -0.8755 18652TIP3 OH212529 3.598 4.325 11.063 0.0765 -0.4867 -0.1061 18652TIP3 H112530 3.609 4.337 10.969 -0.6152 -0.3249 -0.1728 18652TIP3 H212531 3.653 4.393 11.102 1.7510 -1.6494 -0.3393 18653TIP3 OH212532 4.317 0.290 13.516 0.1267 -0.0006 -0.2954 18653TIP3 H112533 4.275 0.289 13.430 2.5188 1.8708 -1.6237 18653TIP3 H212534 4.261 0.236 13.571 -3.5000 1.5770 -2.0785 18654TIP3 OH212535 5.399 4.563 13.346 0.2716 -1.1181 0.1546 18654TIP3 H112536 5.332 4.576 13.413 0.0483 -3.6477 0.5241 18654TIP3 H212537 5.363 4.496 13.288 1.1611 -0.1899 -1.5674 18655TIP3 OH212538 0.352 5.099 9.067 0.5372 0.3416 0.1813 18655TIP3 H112539 0.427 5.155 9.048 0.8342 -0.3855 -0.8531 18655TIP3 H212540 0.387 5.010 9.067 0.5039 0.1703 3.7818 18656TIP3 OH212541 5.958 10.965 11.247 -0.0363 0.2257 -0.5062 18656TIP3 H112542 5.921 10.881 11.219 -0.2369 0.3924 -0.7455 18656TIP3 H212543 6.050 10.959 11.222 -0.4006 0.7258 -2.0452 18657TIP3 OH212544 8.943 6.666 1.912 0.1964 -0.1849 0.3146 18657TIP3 H112545 8.898 6.662 1.828 -0.8277 0.0801 0.8325 18657TIP3 H212546 8.931 6.756 1.942 1.1038 -0.1025 0.4533 18658TIP3 OH212547 7.586 9.338 10.330 0.5751 0.0630 -0.2990 18658TIP3 H112548 7.569 9.288 10.410 0.5199 2.1869 1.1073 18658TIP3 H212549 7.677 9.369 10.340 0.1770 1.3493 -0.4261 18659TIP3 OH212550 7.166 2.679 13.432 -0.7676 0.0901 -0.3101 18659TIP3 H112551 7.249 2.699 13.476 -0.0841 -1.1861 -0.9487 18659TIP3 H212552 7.128 2.608 13.483 -0.9412 -0.0476 -0.6268 18660TIP3 OH212553 1.520 11.513 12.103 0.0649 -0.7071 -0.1126 18660TIP3 H112554 1.546 11.603 12.126 -1.6387 0.4075 -2.1964 18660TIP3 H212555 1.528 11.510 12.008 -2.0435 -2.0203 -0.2969 18661TIP3 OH212556 10.030 1.134 12.168 -0.4173 0.3422 -0.4642 18661TIP3 H112557 10.065 1.208 12.118 -3.5302 1.2720 -1.5321 18661TIP3 H212558 9.989 1.175 12.244 -2.3551 -0.1476 -1.1752 18662TIP3 OH212559 1.766 2.277 2.896 -0.2464 -0.1410 0.0625 18662TIP3 H112560 1.752 2.368 2.922 -1.7870 -0.4637 0.4724 18662TIP3 H212561 1.698 2.228 2.943 1.3852 -1.6990 0.9101 18663TIP3 OH212562 2.782 8.775 0.308 0.0585 0.6139 -0.0190 18663TIP3 H112563 2.715 8.747 0.371 0.9975 0.9904 1.1828 18663TIP3 H212564 2.864 8.774 0.358 0.7726 1.2904 -1.1393 18664TIP3 OH212565 3.784 2.824 2.304 -0.5013 0.4677 0.4619 18664TIP3 H112566 3.776 2.735 2.338 -4.1319 1.0728 1.7234 18664TIP3 H212567 3.755 2.817 2.213 0.9012 0.1494 0.0195 18665TIP3 OH212568 0.602 9.963 2.766 -0.0786 -0.3727 0.4372 18665TIP3 H112569 0.576 9.999 2.681 0.6425 0.8877 0.7205 18665TIP3 H212570 0.549 9.884 2.776 -0.7628 -0.1004 -0.8196 18666TIP3 OH212571 11.383 8.939 0.449 0.0363 -0.4062 0.1248 18666TIP3 H112572 11.418 8.998 0.383 1.4221 -0.1111 1.0713 18666TIP3 H212573 11.381 8.853 0.406 2.2303 -0.4901 0.0754 18667TIP3 OH212574 3.607 5.606 4.391 -0.2619 -0.2681 0.2892 18667TIP3 H112575 3.620 5.596 4.486 0.2657 0.4452 0.3050 18667TIP3 H212576 3.557 5.687 4.382 -0.3790 -0.3756 -0.0369 18668TIP3 OH212577 9.114 2.585 0.355 -0.3562 -0.7747 0.1003 18668TIP3 H112578 9.081 2.674 0.348 0.6874 -0.5003 -2.1249 18668TIP3 H212579 9.209 2.593 0.356 -0.2364 -1.7790 2.2095 18669TIP3 OH212580 2.030 2.337 11.138 0.3393 -0.1445 0.0878 18669TIP3 H112581 2.114 2.310 11.175 -0.3087 -0.1892 1.5976 18669TIP3 H212582 1.974 2.260 11.147 0.1022 -0.0871 -0.8263 18670TIP3 OH212583 10.275 0.707 2.845 -0.1896 0.2624 0.3949 18670TIP3 H112584 10.285 0.612 2.839 0.3462 0.4171 -1.8306 18670TIP3 H212585 10.295 0.739 2.757 0.9257 2.5578 1.4106 18671TIP3 OH212586 11.007 2.449 9.983 0.2477 0.5522 -0.0300 18671TIP3 H112587 10.969 2.374 10.029 -1.0945 0.8125 -0.6609 18671TIP3 H212588 10.952 2.523 10.008 1.1184 1.1889 0.0141 18672TIP3 OH212589 2.830 5.399 9.720 0.1579 0.1436 -0.3723 18672TIP3 H112590 2.798 5.445 9.797 -1.4999 -0.7990 -0.4607 18672TIP3 H212591 2.925 5.395 9.733 0.0899 1.4142 0.8025 18673TIP3 OH212592 8.403 10.865 9.998 -0.4369 -0.1657 0.4743 18673TIP3 H112593 8.430 10.936 9.939 0.9436 -1.7909 -0.9591 18673TIP3 H212594 8.345 10.810 9.945 -0.3015 -0.9071 1.0775 18674TIP3 OH212595 2.548 11.412 12.324 0.4679 0.3696 0.2695 18674TIP3 H112596 2.461 11.382 12.296 0.1015 0.8332 0.8822 18674TIP3 H212597 2.573 11.476 12.257 0.7820 -0.4675 -0.4468 18675TIP3 OH212598 3.938 2.705 2.959 -0.1072 -0.0285 0.1082 18675TIP3 H112599 3.924 2.617 2.925 -0.6630 0.1157 -0.0488 18675TIP3 H212600 3.983 2.752 2.888 -0.4137 0.0042 -0.0640 18676TIP3 OH212601 4.219 6.211 10.524 -0.0780 0.2225 -0.3352 18676TIP3 H112602 4.131 6.184 10.498 0.3718 -0.0428 -1.6698 18676TIP3 H212603 4.273 6.133 10.512 0.4317 0.5135 0.0164 18677TIP3 OH212604 10.542 11.248 9.590 -0.2747 -0.3113 0.0602 18677TIP3 H112605 10.572 11.322 9.643 0.7907 1.0223 -2.2662 18677TIP3 H212606 10.450 11.268 9.570 -0.0514 0.2758 -0.3826 18678TIP3 OH212607 1.052 11.424 0.656 -0.4271 0.2604 -0.3451 18678TIP3 H112608 1.040 11.353 0.594 0.8580 1.4909 -2.0860 18678TIP3 H212609 1.135 11.466 0.631 -0.5341 1.6566 1.3447 18679TIP3 OH212610 8.907 10.949 12.371 -0.4173 -0.0248 -0.1568 18679TIP3 H112611 8.882 11.019 12.312 -2.2646 1.3797 2.1141 18679TIP3 H212612 8.908 10.990 12.458 4.6757 -1.2856 0.7490 18680TIP3 OH212613 9.606 11.370 11.960 -0.1333 0.0283 -0.3288 18680TIP3 H112614 9.695 11.396 11.939 -0.0866 -0.4362 -0.7294 18680TIP3 H212615 9.561 11.452 11.980 1.0912 0.0627 2.7969 18681TIP3 OH212616 1.028 7.876 0.163 -0.4756 -0.0891 0.1326 18681TIP3 H112617 1.042 7.879 0.258 -1.1435 -0.6471 0.2599 18681TIP3 H212618 0.950 7.821 0.152 -0.4927 0.0899 -0.7325 18682TIP3 OH212619 4.810 7.468 1.885 -0.1105 0.0507 0.4146 18682TIP3 H112620 4.777 7.387 1.925 0.7275 0.4830 2.0761 18682TIP3 H212621 4.763 7.538 1.930 0.7963 0.5576 0.5950 18683TIP3 OH212622 1.500 6.638 12.878 -0.3332 -0.0531 -0.4913 18683TIP3 H112623 1.463 6.558 12.915 1.3867 -0.8684 -0.4479 18683TIP3 H212624 1.480 6.633 12.785 -0.1896 -0.5823 -0.4987 18684TIP3 OH212625 10.009 0.986 3.850 -0.1341 0.1726 0.0173 18684TIP3 H112626 10.039 1.056 3.793 -0.4060 1.1407 1.0281 18684TIP3 H212627 9.936 0.946 3.803 0.6764 -0.1169 -1.0238 18685TIP3 OH212628 6.977 2.279 9.796 -0.4586 -1.0032 0.1851 18685TIP3 H112629 7.018 2.222 9.730 -0.6581 -0.2556 -0.6073 18685TIP3 H212630 7.043 2.346 9.814 -1.0097 -0.2552 -0.4991 18686TIP3 OH212631 6.271 7.511 12.349 0.2460 -0.2111 -0.0328 18686TIP3 H112632 6.317 7.502 12.433 -1.9209 -0.8587 1.1583 18686TIP3 H212633 6.182 7.483 12.368 -0.3466 -0.2091 -2.5531 18687TIP3 OH212634 3.343 7.689 9.570 0.7479 -0.3385 -0.2858 18687TIP3 H112635 3.411 7.748 9.536 -0.4909 0.2014 -1.9840 18687TIP3 H212636 3.264 7.744 9.575 -0.1949 -1.5857 -0.9360 18688TIP3 OH212637 5.202 9.666 9.283 0.0435 -0.3539 0.5829 18688TIP3 H112638 5.204 9.678 9.188 -1.1445 -1.8167 0.3504 18688TIP3 H212639 5.280 9.614 9.303 -0.1161 -0.6879 0.3219 18689TIP3 OH212640 1.039 2.051 11.905 0.3027 -1.1060 0.1910 18689TIP3 H112641 1.079 2.076 11.822 1.5045 0.4616 1.1786 18689TIP3 H212642 1.112 2.022 11.960 -0.0360 0.4710 1.5724 18690TIP3 OH212643 3.497 10.170 9.930 0.4121 -0.4829 -0.0138 18690TIP3 H112644 3.580 10.122 9.939 0.1945 -0.8556 0.0228 18690TIP3 H212645 3.496 10.197 9.838 -0.1203 -1.7967 -0.4297 18691TIP3 OH212646 8.527 3.838 11.681 0.3449 -0.0575 -0.3059 18691TIP3 H112647 8.557 3.758 11.638 0.8083 -0.5021 0.8226 18691TIP3 H212648 8.571 3.909 11.634 3.2480 -0.6860 1.2903 18692TIP3 OH212649 5.909 0.471 2.179 0.1462 0.3032 0.0112 18692TIP3 H112650 5.917 0.444 2.088 -0.9415 0.4668 -0.1464 18692TIP3 H212651 5.877 0.393 2.224 -0.3687 0.5387 0.0536 18693TIP3 OH212652 4.200 5.440 2.005 -0.2482 -0.3510 -0.1694 18693TIP3 H112653 4.223 5.386 1.930 2.6449 -1.0094 1.0570 18693TIP3 H212654 4.157 5.517 1.968 1.4190 -0.4731 -2.5155 18694TIP3 OH212655 2.749 1.595 10.252 -0.0352 -0.1148 0.2816 18694TIP3 H112656 2.806 1.548 10.192 -1.3275 -3.7141 1.6077 18694TIP3 H212657 2.805 1.619 10.325 0.5946 0.1234 -0.2694 18695TIP3 OH212658 0.288 10.405 12.337 -0.1719 0.4146 0.1132 18695TIP3 H112659 0.345 10.452 12.276 0.2121 -0.4065 -0.1787 18695TIP3 H212660 0.228 10.472 12.371 0.1269 1.0344 -0.5618 18696TIP3 OH212661 9.654 2.024 0.365 -0.2760 -0.0820 -0.2594 18696TIP3 H112662 9.684 2.053 0.451 -1.1009 -0.8541 0.3080 18696TIP3 H212663 9.615 1.938 0.381 -0.1999 -0.3552 -1.4576 18697TIP3 OH212664 11.543 5.260 0.350 -0.8776 0.3017 0.7862 18697TIP3 H112665 11.532 5.197 0.422 -0.5610 -1.2977 -0.5145 18697TIP3 H212666 11.588 5.334 0.391 0.4546 -1.1017 1.9948 18698TIP3 OH212667 11.110 6.133 11.503 -0.4021 0.3334 -0.8674 18698TIP3 H112668 11.048 6.166 11.438 -0.3088 3.7244 0.5442 18698TIP3 H212669 11.194 6.130 11.457 -1.0314 -1.4972 -1.9942 18699TIP3 OH212670 6.373 1.470 2.493 0.2711 0.2507 -0.2124 18699TIP3 H112671 6.356 1.478 2.586 2.0411 0.1826 0.1626 18699TIP3 H212672 6.337 1.385 2.469 -1.7825 1.0199 -0.0232 18700TIP3 OH212673 4.095 5.348 0.372 -0.3989 -0.0309 0.3299 18700TIP3 H112674 4.134 5.430 0.342 -1.2448 -0.0923 -1.0170 18700TIP3 H212675 4.009 5.373 0.406 -0.1685 -0.2127 1.0755 18701TIP3 OH212676 9.356 1.885 1.478 -0.2923 0.5260 -0.2576 18701TIP3 H112677 9.421 1.902 1.410 -1.8294 0.2357 -1.8921 18701TIP3 H212678 9.273 1.880 1.430 -1.3608 -0.2712 1.5896 18702TIP3 OH212679 0.690 2.980 11.541 0.5184 -0.3541 0.3705 18702TIP3 H112680 0.771 2.939 11.570 0.0141 -0.2075 2.1251 18702TIP3 H212681 0.696 2.982 11.446 2.1346 -1.2162 0.4279 18703TIP3 OH212682 4.681 0.234 4.330 -0.1478 -0.4547 0.3082 18703TIP3 H112683 4.685 0.149 4.374 -0.3946 -1.8557 -2.1996 18703TIP3 H212684 4.609 0.225 4.267 -0.9844 2.0676 0.7803 18704TIP3 OH212685 9.180 5.686 8.691 -0.5521 0.3597 0.3266 18704TIP3 H112686 9.156 5.593 8.700 -1.5228 0.5840 0.1156 18704TIP3 H212687 9.197 5.698 8.598 0.3038 0.2302 0.4569 18705TIP3 OH212688 0.329 0.470 0.598 -0.0874 -0.2175 -0.3266 18705TIP3 H112689 0.386 0.393 0.592 -0.0439 -0.2214 0.1291 18705TIP3 H212690 0.357 0.525 0.525 -0.7704 -1.0535 -1.2553 18706TIP3 OH212691 5.213 0.318 1.914 0.0746 -0.6841 0.2561 18706TIP3 H112692 5.266 0.357 1.845 0.9257 0.2597 1.4131 18706TIP3 H212693 5.124 0.321 1.880 0.4486 -0.0216 -0.7048 18707TIP3 OH212694 8.925 1.723 9.612 -0.6857 0.1079 -0.2939 18707TIP3 H112695 8.837 1.752 9.637 -1.4973 -0.0830 -2.6766 18707TIP3 H212696 8.921 1.628 9.619 -1.4658 -0.0840 -2.5237 18708TIP3 OH212697 4.345 5.208 12.362 -0.4185 0.0105 0.1244 18708TIP3 H112698 4.387 5.191 12.446 0.8419 1.0748 -0.2493 18708TIP3 H212699 4.320 5.301 12.366 -0.1721 0.1263 -0.7341 18709TIP3 OH212700 11.225 2.910 12.993 0.0069 0.2346 -0.2728 18709TIP3 H112701 11.140 2.869 13.010 1.0359 -1.1854 1.9250 18709TIP3 H212702 11.234 2.976 13.062 1.0589 -0.3033 0.1276 18710TIP3 OH212703 0.418 8.785 11.540 -0.1790 0.1746 0.1308 18710TIP3 H112704 0.385 8.851 11.480 0.5298 -0.7471 -1.3401 18710TIP3 H212705 0.494 8.825 11.581 -1.3398 1.2369 1.3388 18711TIP3 OH212706 4.567 10.411 2.816 -0.1646 0.3358 0.0022 18711TIP3 H112707 4.627 10.436 2.746 0.4607 -1.5924 -0.2074 18711TIP3 H212708 4.572 10.482 2.880 -0.9033 2.2360 -1.9531 18712TIP3 OH212709 1.781 0.365 13.000 0.3446 0.2505 -0.6606 18712TIP3 H112710 1.779 0.362 13.095 -2.5521 -0.5661 -0.6432 18712TIP3 H212711 1.848 0.302 12.974 -1.5710 -2.6442 0.8748 18713TIP3 OH212712 0.408 10.856 13.476 -1.1021 -0.5776 -0.4756 18713TIP3 H112713 0.353 10.856 13.554 -1.2491 0.2886 -0.5695 18713TIP3 H212714 0.383 10.776 13.429 -2.6545 0.0308 -0.7621 18714TIP3 OH212715 8.866 8.025 1.694 -0.2339 0.6046 -0.6171 18714TIP3 H112716 8.908 7.962 1.636 -0.4987 0.6581 -0.8680 18714TIP3 H212717 8.776 8.030 1.663 -0.7597 -0.4051 0.6449 18715TIP3 OH212718 9.728 8.554 3.072 0.5492 -0.3684 0.0481 18715TIP3 H112719 9.658 8.497 3.042 0.6597 0.1439 -1.2658 18715TIP3 H212720 9.800 8.494 3.094 -0.2050 -0.8772 1.1985 18716TIP3 OH212721 7.782 2.377 9.830 -0.1618 0.7129 0.0758 18716TIP3 H112722 7.786 2.285 9.806 0.1813 0.8785 -0.5222 18716TIP3 H212723 7.778 2.423 9.746 -1.5385 1.1899 0.3680 18717TIP3 OH212724 6.602 1.163 1.631 -0.2467 0.4229 0.0081 18717TIP3 H112725 6.523 1.216 1.622 -1.2944 -0.9873 0.5000 18717TIP3 H212726 6.584 1.084 1.581 1.0480 0.2641 -0.2424 18718TIP3 OH212727 9.274 2.272 1.030 -0.1093 0.1228 -0.3385 18718TIP3 H112728 9.225 2.354 1.022 1.3777 1.0476 -0.3746 18718TIP3 H212729 9.314 2.259 0.944 0.2895 -0.2212 -0.1063 18719TIP3 OH212730 3.079 7.719 12.800 0.3621 0.3539 -0.3952 18719TIP3 H112731 3.042 7.637 12.833 -1.0636 0.8760 -0.6118 18719TIP3 H212732 3.173 7.713 12.819 0.0611 -0.6906 0.9049 18720TIP3 OH212733 4.632 10.382 1.086 0.3764 0.1207 0.3012 18720TIP3 H112734 4.574 10.456 1.066 -0.2319 -0.1074 1.1682 18720TIP3 H212735 4.633 10.377 1.182 2.0365 0.2699 0.3283 18721TIP3 OH212736 2.651 9.983 3.260 0.4007 -0.4312 -0.0480 18721TIP3 H112737 2.606 9.900 3.276 1.4623 -1.1619 -0.7527 18721TIP3 H212738 2.731 9.959 3.212 0.8091 0.9768 -0.1254 18722TIP3 OH212739 1.520 1.852 1.132 0.0147 -0.4780 -0.3501 18722TIP3 H112740 1.552 1.783 1.074 0.9409 -0.1997 -0.1773 18722TIP3 H212741 1.578 1.849 1.208 1.2704 1.6823 -1.1306 18723TIP3 OH212742 6.033 3.501 4.226 -0.9336 0.6431 -0.2233 18723TIP3 H112743 5.967 3.433 4.234 0.3327 -0.6826 -0.6552 18723TIP3 H212744 6.081 3.498 4.309 0.0262 0.0127 -0.7861 18724TIP3 OH212745 2.696 7.928 11.793 0.1954 0.0227 0.3607 18724TIP3 H112746 2.605 7.904 11.813 0.2277 0.1186 0.6202 18724TIP3 H212747 2.735 7.847 11.759 -0.5978 0.5032 -1.8971 18725TIP3 OH212748 5.444 10.901 0.662 -0.2470 0.1467 -0.2490 18725TIP3 H112749 5.412 10.879 0.749 -0.1664 0.1371 -0.2216 18725TIP3 H212750 5.478 10.819 0.627 -0.3959 0.1235 -0.3408 18726TIP3 OH212751 7.737 0.680 10.539 -0.9442 -0.4363 0.2169 18726TIP3 H112752 7.754 0.695 10.632 1.6264 -3.0343 0.3100 18726TIP3 H212753 7.811 0.721 10.494 -1.5123 -0.2862 -0.6056 18727TIP3 OH212754 11.004 1.213 9.343 0.4241 -0.2825 -0.2936 18727TIP3 H112755 10.989 1.290 9.398 0.2617 0.6852 -1.6279 18727TIP3 H212756 10.948 1.227 9.267 1.6037 -0.9115 -1.3195 18728TIP3 OH212757 8.581 5.870 1.420 -0.4548 0.2678 0.2921 18728TIP3 H112758 8.599 5.874 1.513 -0.3696 1.5377 0.2406 18728TIP3 H212759 8.658 5.911 1.379 0.0368 -1.2941 -0.4210 18729TIP3 OH212760 1.041 11.098 11.702 -0.3809 -0.2010 -0.0421 18729TIP3 H112761 1.043 11.042 11.779 1.4077 0.6023 0.5647 18729TIP3 H212762 1.001 11.180 11.733 -0.3692 -0.1451 -0.1734 18730TIP3 OH212763 6.629 0.940 3.381 0.3542 -0.2872 0.6735 18730TIP3 H112764 6.558 0.889 3.420 -1.2874 1.9658 0.8533 18730TIP3 H212765 6.587 0.990 3.311 2.8366 -2.7289 -2.9046 18731TIP3 OH212766 9.053 6.322 0.630 0.3869 0.2937 0.4116 18731TIP3 H112767 8.989 6.389 0.654 -1.0636 -0.0152 -2.1904 18731TIP3 H212768 9.126 6.371 0.593 0.1947 0.5111 0.3211 18732TIP3 OH212769 0.916 9.965 10.302 0.0186 0.6610 -0.0273 18732TIP3 H112770 1.002 9.940 10.337 0.5995 1.3892 -0.8898 18732TIP3 H212771 0.911 9.921 10.218 -1.9972 -2.2831 1.4622 18733TIP3 OH212772 11.632 5.032 1.414 -0.0435 -0.2621 0.4845 18733TIP3 H112773 11.660 4.989 1.495 -2.0025 0.5169 1.6573 18733TIP3 H212774 11.574 4.968 1.372 2.2343 -1.3311 -1.2304 18734TIP3 OH212775 1.998 4.482 3.840 -0.4587 -0.1301 -0.2675 18734TIP3 H112776 2.012 4.509 3.930 0.2198 -1.2531 -0.0246 18734TIP3 H212777 1.913 4.437 3.841 -2.2585 2.9264 -0.9201 18735TIP3 OH212778 8.075 9.800 0.088 -0.0343 0.0751 -0.7013 18735TIP3 H112779 8.009 9.786 0.020 1.5154 -0.4397 -2.1952 18735TIP3 H212780 8.070 9.722 0.143 -0.0126 -0.4367 -1.4063 18736TIP3 OH212781 10.731 2.636 8.235 0.0474 0.1965 -0.0873 18736TIP3 H112782 10.698 2.558 8.279 0.3141 -0.1565 -0.4975 18736TIP3 H212783 10.789 2.677 8.299 -1.1127 0.7863 0.6084 18737TIP3 OH212784 4.680 1.111 10.743 0.5768 0.0902 0.1852 18737TIP3 H112785 4.681 1.028 10.791 -1.0789 -1.2472 -1.9250 18737TIP3 H212786 4.722 1.090 10.659 0.0482 1.3698 -0.4214 18738TIP3 OH212787 6.765 9.711 13.259 0.4095 0.4735 0.4631 18738TIP3 H112788 6.704 9.686 13.328 -0.7320 -1.1077 -1.0588 18738TIP3 H212789 6.772 9.634 13.203 1.3853 1.6717 -1.1450 18739TIP3 OH212790 11.338 7.310 0.155 -0.3470 0.1211 0.1103 18739TIP3 H112791 11.356 7.216 0.163 0.7658 0.4407 2.0122 18739TIP3 H212792 11.329 7.340 0.245 -2.9288 1.4918 -0.5050 18740TIP3 OH212793 1.438 6.872 13.037 0.3072 -0.0397 -0.0871 18740TIP3 H112794 1.463 6.782 13.014 -0.1549 -0.1539 -0.1572 18740TIP3 H212795 1.491 6.926 12.979 -1.3493 -0.3443 -2.0117 18741TIP3 OH212796 9.650 6.996 8.419 -0.0267 -0.0900 0.1279 18741TIP3 H112797 9.574 6.970 8.366 0.0493 -1.4088 0.6182 18741TIP3 H212798 9.725 6.983 8.360 -0.0665 -0.1461 0.0888 18742TIP3 OH212799 10.193 9.828 1.248 0.3988 0.3649 0.2019 18742TIP3 H112800 10.248 9.879 1.188 2.6597 -1.7407 0.3276 18742TIP3 H212801 10.168 9.750 1.198 0.3202 -0.2827 1.2157 18743TIP3 OH212802 9.451 10.960 9.151 -0.2046 -0.0536 -0.5166 18743TIP3 H112803 9.520 10.895 9.150 -1.5297 -1.5652 0.9403 18743TIP3 H212804 9.463 11.007 9.234 -1.2094 -0.7308 0.0448 18744TIP3 OH212805 6.889 3.077 11.904 0.0068 -0.2427 0.7915 18744TIP3 H112806 6.961 3.135 11.932 -0.2317 0.7058 -0.4793 18744TIP3 H212807 6.922 3.034 11.826 -0.0675 -1.3574 1.3630 18745TIP3 OH212808 3.485 2.126 2.516 0.1588 0.5935 -0.2207 18745TIP3 H112809 3.442 2.049 2.478 1.4429 -0.6978 0.8427 18745TIP3 H212810 3.497 2.185 2.441 -2.7009 0.7091 -0.6910 18746TIP3 OH212811 8.611 9.818 0.355 -0.2235 -0.8032 -0.0034 18746TIP3 H112812 8.596 9.838 0.263 -1.4560 1.2207 0.5795 18746TIP3 H212813 8.702 9.787 0.358 0.2221 0.2096 -1.7213 18747TIP3 OH212814 10.641 6.786 0.740 -0.4777 -0.1584 0.0282 18747TIP3 H112815 10.574 6.720 0.724 0.1508 -1.3021 1.7758 18747TIP3 H212816 10.604 6.842 0.809 0.1959 -0.6024 0.7733 18748TIP3 OH212817 2.886 2.666 1.181 -1.0003 -0.1808 -0.1662 18748TIP3 H112818 2.936 2.711 1.113 0.1143 0.4418 1.0122 18748TIP3 H212819 2.925 2.579 1.185 0.6167 0.5446 1.2793 18749TIP3 OH212820 5.478 8.882 9.512 -0.2985 0.5338 0.6724 18749TIP3 H112821 5.403 8.839 9.473 0.8134 0.0842 -1.0937 18749TIP3 H212822 5.526 8.919 9.437 0.3903 2.2253 1.8739 18750TIP3 OH212823 5.178 8.219 12.178 0.1669 0.2821 0.2796 18750TIP3 H112824 5.143 8.197 12.092 -3.3905 1.1597 1.3258 18750TIP3 H212825 5.203 8.311 12.171 3.5141 -0.5616 -0.7184 18751TIP3 OH212826 10.658 1.934 12.566 0.3855 -0.1479 -0.2008 18751TIP3 H112827 10.690 1.984 12.641 0.2098 0.5095 -0.5567 18751TIP3 H212828 10.737 1.899 12.525 0.4969 -0.3292 0.1706 18752TIP3 OH212829 3.898 6.178 12.606 -0.6831 0.6779 -0.4238 18752TIP3 H112830 3.805 6.190 12.586 -0.2702 0.4898 -2.6692 18752TIP3 H212831 3.927 6.265 12.637 -1.4466 0.9103 -0.3490 18753TIP3 OH212832 6.695 8.890 2.876 0.0584 -0.0189 0.4917 18753TIP3 H112833 6.625 8.900 2.941 -0.2734 -1.0252 0.3087 18753TIP3 H212834 6.776 8.901 2.926 -0.2201 0.6110 0.8124 18754TIP3 OH212835 3.101 3.399 3.641 0.1078 -0.0935 -0.5065 18754TIP3 H112836 3.134 3.397 3.552 -0.1236 -0.5478 -0.5861 18754TIP3 H212837 3.065 3.487 3.652 -2.8069 -0.9979 -1.9545 18755TIP3 OH212838 4.030 1.677 12.610 0.0870 -0.5140 -0.4945 18755TIP3 H112839 3.958 1.637 12.659 0.2894 -0.6207 -0.2856 18755TIP3 H212840 4.081 1.603 12.577 0.4836 -0.4266 -0.0741 18756TIP3 OH212841 2.488 4.730 9.719 0.0932 0.1085 -0.0045 18756TIP3 H112842 2.539 4.780 9.654 -1.5154 0.1371 -1.3090 18756TIP3 H212843 2.433 4.672 9.666 0.3711 -1.5180 1.4367 18757TIP3 OH212844 7.055 2.377 13.214 -0.4557 0.1438 0.6420 18757TIP3 H112845 7.042 2.316 13.141 3.0420 -0.8390 0.6960 18757TIP3 H212846 7.066 2.462 13.173 1.7476 -0.4412 -0.1053 18758TIP3 OH212847 7.678 0.716 12.055 -0.1252 -0.1964 -0.3490 18758TIP3 H112848 7.587 0.701 12.080 -0.3882 -1.3671 -1.8303 18758TIP3 H212849 7.728 0.699 12.135 -1.2161 1.1525 0.6773 18759TIP3 OH212850 0.073 7.512 9.345 0.3231 0.2068 -0.4156 18759TIP3 H112851 0.002 7.572 9.370 0.1279 -0.2287 0.1236 18759TIP3 H212852 0.070 7.509 9.250 1.0696 1.9187 -0.5284 18760TIP3 OH212853 1.505 10.286 9.776 -0.2175 0.2813 -0.4913 18760TIP3 H112854 1.544 10.373 9.762 0.7823 -0.1804 -0.6189 18760TIP3 H212855 1.575 10.234 9.814 -0.7100 -0.5714 -0.7280 18761TIP3 OH212856 2.501 5.095 12.009 -0.1522 0.3890 0.6228 18761TIP3 H112857 2.537 5.028 12.068 0.4144 -1.3621 -1.5577 18761TIP3 H212858 2.415 5.061 11.984 0.3274 0.1831 -0.8585 18762TIP3 OH212859 11.337 5.007 10.538 0.0785 0.4442 0.1406 18762TIP3 H112860 11.302 4.941 10.477 1.6863 0.1921 -0.5788 18762TIP3 H212861 11.393 4.956 10.598 0.1391 0.9639 0.5287 18763TIP3 OH212862 0.021 7.775 4.014 0.1524 -0.0723 0.0691 18763TIP3 H112863 0.054 7.769 3.924 1.8517 0.4004 0.6159 18763TIP3 H212864 -0.065 7.734 4.011 0.2953 -0.3224 -1.7138 18764TIP3 OH212865 0.453 1.447 1.211 0.3031 0.2467 -0.3300 18764TIP3 H112866 0.357 1.447 1.209 0.2868 -0.0291 0.1576 18764TIP3 H212867 0.474 1.454 1.305 0.7582 0.3763 -0.4407 18765TIP3 OH212868 9.448 11.491 13.457 -0.0707 -0.1972 -0.1800 18765TIP3 H112869 9.498 11.418 13.493 -3.0317 -1.5985 1.4595 18765TIP3 H212870 9.438 11.470 13.364 -0.7775 -1.8874 0.2397 18766TIP3 OH212871 11.621 11.307 9.153 0.3545 -0.2673 -0.1246 18766TIP3 H112872 11.586 11.287 9.067 -0.3000 -0.5070 0.1926 18766TIP3 H212873 11.556 11.274 9.215 1.1224 -0.7021 0.4791 18767TIP3 OH212874 4.177 2.083 11.005 0.9356 -0.5146 0.3927 18767TIP3 H112875 4.171 2.051 10.915 2.4386 1.1755 -0.3845 18767TIP3 H212876 4.183 2.004 11.059 1.9488 -1.5634 -1.1750 18768TIP3 OH212877 7.331 1.944 9.062 -0.4869 -1.1032 -0.5124 18768TIP3 H112878 7.280 2.021 9.037 1.1813 0.6211 1.0627 18768TIP3 H212879 7.321 1.884 8.989 -1.5367 0.7734 -2.0054 18769TIP3 OH212880 10.061 5.445 10.564 0.3344 -0.3780 0.5433 18769TIP3 H112881 10.136 5.432 10.506 2.1138 0.3882 2.5442 18769TIP3 H212882 10.028 5.357 10.581 -0.5060 -0.6053 -1.8580 18770TIP3 OH212883 9.960 6.258 11.632 0.3493 0.1004 0.1252 18770TIP3 H112884 9.910 6.212 11.700 -0.6995 1.0887 0.0512 18770TIP3 H212885 10.041 6.286 11.676 0.8258 -1.4382 0.2701 18771TIP3 OH212886 1.653 6.173 1.032 1.3584 -0.5437 -0.0132 18771TIP3 H112887 1.721 6.239 1.043 1.3829 -0.5791 0.0465 18771TIP3 H212888 1.645 6.162 0.937 1.4409 -0.5450 -0.0195 18772TIP3 OH212889 0.395 4.749 12.438 -0.7019 -0.1575 0.1967 18772TIP3 H112890 0.413 4.730 12.530 1.6503 0.7435 -0.0161 18772TIP3 H212891 0.315 4.701 12.419 -1.0138 -0.7052 2.5914 18773TIP3 OH212892 5.286 2.511 3.659 0.2344 -0.4087 0.0552 18773TIP3 H112893 5.258 2.422 3.681 0.8560 0.0450 3.1619 18773TIP3 H212894 5.206 2.564 3.665 0.1837 -0.4831 0.0248 18774TIP3 OH212895 5.372 4.879 2.096 -0.1555 0.3845 -0.4336 18774TIP3 H112896 5.392 4.929 2.174 0.7072 -0.3371 -0.1733 18774TIP3 H212897 5.276 4.873 2.095 -0.1956 -2.3955 2.4506 18775TIP3 OH212898 9.830 9.786 2.608 0.3575 -0.8061 0.2918 18775TIP3 H112899 9.735 9.786 2.609 0.3574 -0.8498 0.6593 18775TIP3 H212900 9.855 9.875 2.586 0.2273 -0.1942 2.3665 18776TIP3 OH212901 0.495 3.587 12.004 -0.0827 0.7351 0.5122 18776TIP3 H112902 0.532 3.525 12.067 -0.3218 -0.0226 -0.0889 18776TIP3 H212903 0.468 3.662 12.058 -2.0879 -0.6859 1.5905 18777TIP3 OH212904 3.546 4.487 0.110 0.0859 -0.3674 -0.0154 18777TIP3 H112905 3.475 4.551 0.114 0.4712 -0.0065 2.1898 18777TIP3 H212906 3.602 4.519 0.039 0.3054 1.8124 1.0473 18778TIP3 OH212907 1.364 9.355 11.636 -0.0703 -0.6212 0.4683 18778TIP3 H112908 1.290 9.414 11.648 0.8623 0.8388 -0.5825 18778TIP3 H212909 1.436 9.412 11.608 1.8760 -1.7594 2.7859 18779TIP3 OH212910 5.823 10.553 12.560 -0.2292 -0.3425 -0.0580 18779TIP3 H112911 5.901 10.607 12.578 -1.0633 1.0346 -0.4229 18779TIP3 H212912 5.769 10.608 12.503 -2.0773 -0.7156 1.2627 18780TIP3 OH212913 0.954 9.209 4.560 0.1209 -0.7913 0.0418 18780TIP3 H112914 0.913 9.132 4.600 -0.1768 -1.0689 -0.7758 18780TIP3 H212915 0.917 9.212 4.472 -2.7011 2.3167 1.0940 18781TIP3 OH212916 5.852 2.996 10.337 0.1573 0.3213 -0.3751 18781TIP3 H112917 5.826 3.067 10.278 -1.8173 0.6055 0.7702 18781TIP3 H212918 5.912 3.038 10.399 -1.4332 1.1770 0.6369 18782TIP3 OH212919 2.189 11.315 0.914 -0.1447 -0.7474 0.2143 18782TIP3 H112920 2.198 11.409 0.897 -0.4460 -0.2133 2.6566 18782TIP3 H212921 2.098 11.296 0.890 -0.4647 -0.1102 0.8704 18783TIP3 OH212922 4.304 10.212 9.449 0.7191 0.3547 0.2378 18783TIP3 H112923 4.235 10.235 9.511 0.5624 -0.3299 0.3278 18783TIP3 H212924 4.308 10.286 9.388 -2.5133 -0.9868 -1.8936 18784TIP3 OH212925 3.202 0.984 8.380 -0.5088 0.3617 0.5837 18784TIP3 H112926 3.201 0.979 8.284 -2.8973 -0.9328 0.6028 18784TIP3 H212927 3.287 0.948 8.405 0.3698 1.1957 -1.0349 18785TIP3 OH212928 4.805 10.739 0.641 -0.4712 -0.2623 0.1003 18785TIP3 H112929 4.793 10.647 0.619 -0.7523 -0.5913 1.5647 18785TIP3 H212930 4.870 10.770 0.578 -0.3988 -1.4509 -0.4343 18786TIP3 OH212931 2.779 5.226 9.111 -0.4519 0.4172 -0.4683 18786TIP3 H112932 2.857 5.207 9.059 2.5363 0.1499 3.6229 18786TIP3 H212933 2.789 5.317 9.138 0.1499 -0.4034 2.4303 18787TIP3 OH212934 9.443 4.944 9.957 0.1468 0.3455 -0.0454 18787TIP3 H112935 9.511 4.922 9.892 -0.5393 2.1637 -1.4702 18787TIP3 H212936 9.404 4.860 9.980 2.2046 -0.6481 0.0783 18788TIP3 OH212937 11.450 3.153 9.146 -0.2302 0.6563 0.6511 18788TIP3 H112938 11.516 3.115 9.088 0.2891 0.4520 1.3624 18788TIP3 H212939 11.410 3.223 9.095 -0.2580 0.0327 -0.1927 18789TIP3 OH212940 6.570 1.762 3.140 -0.5247 -0.0305 -0.1715 18789TIP3 H112941 6.477 1.760 3.165 -0.1205 -1.1271 1.3354 18789TIP3 H212942 6.592 1.670 3.124 0.5571 0.0977 0.5160 18790TIP3 OH212943 10.707 11.132 2.703 -0.1080 -0.0662 -0.1050 18790TIP3 H112944 10.635 11.138 2.765 -1.2576 1.3730 -1.4749 18790TIP3 H212945 10.681 11.191 2.631 1.4299 -1.1597 -1.6370 18791TIP3 OH212946 5.834 9.251 13.030 0.7650 -0.2751 -0.0260 18791TIP3 H112947 5.902 9.246 13.097 0.0124 1.8065 0.9590 18791TIP3 H212948 5.757 9.213 13.071 0.1554 1.4949 0.5539 18792TIP3 OH212949 3.431 2.106 3.168 0.0798 -0.2086 -0.0559 18792TIP3 H112950 3.381 2.174 3.123 1.6587 1.7518 0.9660 18792TIP3 H212951 3.369 2.065 3.227 -0.4973 1.8776 0.8948 18793TIP3 OH212952 5.797 4.965 9.385 -0.1364 0.1103 0.0366 18793TIP3 H112953 5.813 4.873 9.405 -1.5934 -0.2825 -0.4774 18793TIP3 H212954 5.846 5.013 9.452 0.9143 -1.0192 0.1011 18794TIP3 OH212955 1.102 4.836 11.119 -0.2152 -0.1517 -0.2346 18794TIP3 H112956 1.083 4.918 11.164 0.3902 0.5237 -1.1825 18794TIP3 H212957 1.017 4.792 11.111 -0.5905 0.5290 -0.0020 18795TIP3 OH212958 1.739 6.128 3.563 -0.5482 -0.1834 -0.2370 18795TIP3 H112959 1.785 6.201 3.605 -0.3921 -0.3760 -0.0754 18795TIP3 H212960 1.653 6.165 3.540 -0.5280 0.0087 -0.0155 18796TIP3 OH212961 1.127 5.663 10.241 -0.3753 0.1604 -0.6826 18796TIP3 H112962 1.206 5.671 10.294 -0.4040 2.2182 -0.9041 18796TIP3 H212963 1.055 5.681 10.302 -0.4118 2.4871 -1.3337 18797TIP3 OH212964 5.995 2.665 3.777 -0.8549 0.0863 0.1351 18797TIP3 H112965 6.048 2.642 3.701 0.8427 1.5351 0.7973 18797TIP3 H212966 5.966 2.755 3.760 -3.6573 -0.8206 -0.4453 18798TIP3 OH212967 10.986 8.682 1.210 -0.0168 0.2309 -0.1831 18798TIP3 H112968 10.923 8.643 1.271 0.4438 -0.3571 -0.0729 18798TIP3 H212969 11.000 8.615 1.144 -0.8980 1.0480 -1.2430 18799TIP3 OH212970 4.248 9.478 10.063 -0.0876 0.1969 0.1278 18799TIP3 H112971 4.295 9.504 9.984 -0.7255 -0.6461 -0.5515 18799TIP3 H212972 4.170 9.534 10.065 -2.0232 -2.1600 -1.9131 18800TIP3 OH212973 10.352 7.031 13.252 0.5573 -0.5239 -0.5918 18800TIP3 H112974 10.278 7.067 13.303 0.7071 -0.3765 -0.4755 18800TIP3 H212975 10.323 7.038 13.161 0.2518 -0.8692 -0.5227 18801TIP3 OH212976 10.306 5.978 11.647 0.2140 -0.8903 -0.3634 18801TIP3 H112977 10.381 5.991 11.706 -0.3819 0.0246 0.2277 18801TIP3 H212978 10.322 6.038 11.574 0.2029 -0.8983 -0.3725 18802TIP3 OH212979 0.609 4.016 1.716 -0.4688 0.1279 0.8957 18802TIP3 H112980 0.684 4.069 1.743 -0.6845 0.3173 1.1240 18802TIP3 H212981 0.537 4.045 1.771 -0.8993 0.4726 0.1647 18803TIP3 OH212982 10.486 7.722 1.579 0.6105 -0.2890 0.4639 18803TIP3 H112983 10.463 7.683 1.663 -0.9909 1.1978 0.7866 18803TIP3 H212984 10.578 7.748 1.589 0.2635 0.4851 2.0323 18804TIP3 OH212985 2.421 1.736 11.209 -0.4517 0.4941 -0.2917 18804TIP3 H112986 2.345 1.756 11.263 -1.5386 -0.1080 -1.5279 18804TIP3 H212987 2.489 1.798 11.237 -0.9041 0.0911 1.8268 18805TIP3 OH212988 3.781 1.975 0.381 0.1189 -0.2212 -0.3303 18805TIP3 H112989 3.870 1.950 0.407 0.7026 3.0286 1.3103 18805TIP3 H212990 3.724 1.928 0.443 1.2268 3.0079 3.5672 18806TIP3 OH212991 1.345 4.327 2.042 0.0455 -0.2526 0.1509 18806TIP3 H112992 1.403 4.326 2.119 1.1875 -0.4859 -0.6827 18806TIP3 H212993 1.401 4.298 1.970 -1.7650 -3.0609 -0.2768 18807TIP3 OH212994 9.127 8.132 10.056 -0.8639 0.3337 -0.1215 18807TIP3 H112995 9.095 8.211 10.013 -0.6676 1.1012 1.0731 18807TIP3 H212996 9.181 8.164 10.129 -3.1918 -0.7782 2.2754 18808TIP3 OH212997 6.601 1.412 8.788 -0.2016 -0.3918 -0.3158 18808TIP3 H112998 6.568 1.499 8.810 -0.8016 -0.1793 -1.9573 18808TIP3 H212999 6.522 1.358 8.783 0.1568 -1.0419 0.5903 18809TIP3 OH213000 7.150 1.282 1.515 -0.1351 -0.4272 0.1252 18809TIP3 H113001 7.147 1.219 1.587 1.2916 -0.9612 -0.2717 18809TIP3 H213002 7.060 1.285 1.482 -0.9271 0.1492 2.1833 18810TIP3 OH213003 2.994 6.233 12.977 -0.1319 0.2022 0.2487 18810TIP3 H113004 3.010 6.225 12.883 -2.2468 -1.2272 -0.0758 18810TIP3 H213005 2.953 6.319 12.987 -3.0063 -0.9058 -0.7673 18811TIP3 OH213006 6.900 3.551 11.599 0.0507 0.0028 0.4320 18811TIP3 H113007 6.886 3.617 11.531 1.1002 -0.8621 -0.6585 18811TIP3 H213008 6.900 3.600 11.681 0.0311 1.2449 -0.2939 18812TIP3 OH213009 1.311 8.148 12.402 0.0133 -0.0512 -0.1066 18812TIP3 H113010 1.347 8.071 12.358 1.6708 0.2335 0.6896 18812TIP3 H213011 1.384 8.209 12.407 -1.4279 1.8756 -1.3038 18813TIP3 OH213012 2.169 4.978 12.489 -0.1003 -0.7278 -0.3970 18813TIP3 H113013 2.216 5.007 12.410 0.3874 0.1691 0.2087 18813TIP3 H213014 2.077 4.994 12.469 0.1570 1.4891 -0.0170 18814TIP3 OH213015 2.187 1.251 10.513 0.5846 -0.5642 0.0026 18814TIP3 H113016 2.248 1.204 10.457 -0.2660 0.8601 -2.2565 18814TIP3 H213017 2.179 1.337 10.473 -1.6740 -0.1692 1.1316 18815TIP3 OH213018 2.339 10.198 2.914 0.2210 0.4159 0.2316 18815TIP3 H113019 2.395 10.141 2.967 0.6508 -0.0261 -0.6847 18815TIP3 H213020 2.300 10.140 2.849 -1.5905 0.6437 1.0418 18816TIP3 OH213021 8.033 10.836 3.761 0.1025 -0.2323 -0.1128 18816TIP3 H113022 7.970 10.801 3.698 0.4305 -1.4626 0.2055 18816TIP3 H213023 8.006 10.926 3.774 -1.9232 -0.8595 0.3921 18817TIP3 OH213024 5.453 2.090 10.057 -0.4515 -0.1762 0.0455 18817TIP3 H113025 5.393 2.015 10.058 0.6734 -1.1553 -1.4558 18817TIP3 H213026 5.540 2.051 10.054 0.2747 1.2207 1.4382 18818TIP3 OH213027 2.414 3.822 1.153 0.2397 -0.7191 0.1269 18818TIP3 H113028 2.451 3.751 1.204 0.6546 -0.8195 -0.3069 18818TIP3 H213029 2.388 3.888 1.218 -1.2208 -1.7375 0.6210 18819TIP3 OH213030 0.803 4.867 9.349 0.4706 -0.3644 -0.1610 18819TIP3 H113031 0.787 4.893 9.259 1.3859 0.8011 0.0016 18819TIP3 H213032 0.717 4.870 9.391 0.2255 0.2493 -0.7041 18820TIP3 OH213033 3.500 5.009 12.497 0.0837 0.5651 -0.4170 18820TIP3 H113034 3.442 5.073 12.539 -2.0823 -1.4486 -0.1752 18820TIP3 H213035 3.525 5.050 12.414 -1.0468 1.8156 -0.1668 18821TIP3 OH213036 0.908 6.721 11.004 0.3540 -0.3330 -0.5766 18821TIP3 H113037 0.900 6.768 11.087 -0.7020 1.7466 -1.7772 18821TIP3 H213038 0.993 6.677 11.010 1.5743 1.9645 0.5560 18822TIP3 OH213039 9.881 3.849 3.645 0.1612 -0.7569 0.1681 18822TIP3 H113040 9.892 3.759 3.616 3.0856 -0.4292 -0.0268 18822TIP3 H213041 9.840 3.841 3.731 0.0972 -2.2349 0.0296 18823TIP3 OH213042 9.038 8.443 12.738 -0.1186 0.8884 0.1271 18823TIP3 H113043 9.083 8.362 12.714 -1.2450 0.1321 0.4858 18823TIP3 H213044 8.964 8.415 12.792 -0.4518 2.1686 0.3832 18824TIP3 OH213045 10.225 1.594 11.032 0.1483 0.2828 0.6272 18824TIP3 H113046 10.289 1.663 11.054 -0.1587 1.3306 -1.5675 18824TIP3 H213047 10.140 1.636 11.046 -0.0559 -0.1239 0.6035 18825TIP3 OH213048 10.488 0.630 9.080 0.1026 -0.1918 -0.6728 18825TIP3 H113049 10.532 0.686 9.016 0.4792 -0.2182 -0.4393 18825TIP3 H213050 10.459 0.690 9.149 -0.3281 -0.1597 -0.8787 18826TIP3 OH213051 9.584 3.572 0.148 -0.7018 0.2169 -0.3073 18826TIP3 H113052 9.520 3.640 0.170 -0.1474 0.9422 -0.8344 18826TIP3 H213053 9.626 3.551 0.231 -1.9454 -0.6274 0.1294 18827TIP3 OH213054 8.927 0.752 3.679 0.1105 -0.3173 0.3277 18827TIP3 H113055 8.907 0.712 3.594 -3.4164 2.2349 -0.2955 18827TIP3 H213056 8.853 0.728 3.735 0.7167 0.7117 1.6196 18828TIP3 OH213057 1.440 9.842 3.245 0.2061 -0.2281 0.1852 18828TIP3 H113058 1.382 9.768 3.262 0.1982 0.0940 1.6866 18828TIP3 H213059 1.509 9.807 3.189 -0.2868 -1.1367 0.1320 18829TIP3 OH213060 7.837 3.909 3.188 -0.2553 -0.4283 -0.4374 18829TIP3 H113061 7.917 3.935 3.233 -1.0342 0.6739 0.3494 18829TIP3 H213062 7.864 3.836 3.133 1.0359 -0.8769 0.7232 18830TIP3 OH213063 8.658 5.087 2.332 -0.5341 -0.5075 -0.2092 18830TIP3 H113064 8.624 5.089 2.421 2.6915 0.2322 1.1274 18830TIP3 H213065 8.584 5.056 2.279 -1.6914 -4.1656 3.0716 18831TIP3 OH213066 5.578 6.310 2.238 0.4864 -0.6853 -0.4212 18831TIP3 H113067 5.528 6.338 2.162 0.0283 -2.1207 -0.6824 18831TIP3 H213068 5.523 6.242 2.279 -1.2192 2.6271 3.4846 18832TIP3 OH213069 3.440 5.612 13.392 -0.1671 0.1607 0.2878 18832TIP3 H113070 3.446 5.656 13.307 1.8780 -0.9093 -0.1705 18832TIP3 H213071 3.349 5.626 13.419 -0.9273 0.3996 -2.1362 18833TIP3 OH213072 8.987 8.490 1.656 -0.4638 0.2811 0.3748 18833TIP3 H113073 9.072 8.535 1.656 -0.5725 0.5201 -0.7395 18833TIP3 H213074 8.930 8.547 1.708 0.6412 -1.1477 3.4243 18834TIP3 OH213075 10.214 8.773 2.798 0.2919 -1.0563 -0.6778 18834TIP3 H113076 10.231 8.866 2.780 0.2475 -1.0343 -0.6113 18834TIP3 H213077 10.260 8.726 2.729 0.5247 -0.9936 -0.5661 18835TIP3 OH213078 8.199 6.072 11.925 0.3612 -0.5336 0.0139 18835TIP3 H113079 8.148 5.991 11.925 0.2745 -0.4803 -0.2252 18835TIP3 H213080 8.195 6.103 12.016 0.7670 -1.0282 0.2040 18836TIP3 OH213081 3.748 10.739 0.028 0.5902 -0.0529 -0.2061 18836TIP3 H113082 3.712 10.827 0.029 -0.7672 -0.5841 -0.3912 18836TIP3 H213083 3.731 10.705 0.115 -0.9063 -0.8804 -0.7768 18837TIP3 OH213084 3.379 5.341 9.789 -0.1816 -0.2433 -0.0809 18837TIP3 H113085 3.442 5.360 9.720 -1.9771 0.3271 -1.6684 18837TIP3 H213086 3.431 5.334 9.868 2.1095 -1.9475 -1.6220 18838TIP3 OH213087 3.031 7.977 0.890 0.1312 -0.1508 -0.5558 18838TIP3 H113088 3.103 8.003 0.832 0.4921 3.0883 1.1077 18838TIP3 H213089 2.972 8.052 0.889 -0.8597 -0.8263 1.7040 18839TIP3 OH213090 7.194 5.907 13.380 -0.0458 0.0264 -0.2996 18839TIP3 H113091 7.188 6.002 13.388 -2.4943 -0.0930 0.0333 18839TIP3 H213092 7.285 5.887 13.402 -0.0852 2.0817 2.2486 18840TIP3 OH213093 2.617 5.713 13.245 0.4154 -0.1862 0.3433 18840TIP3 H113094 2.640 5.754 13.162 1.3386 -0.5634 0.3992 18840TIP3 H213095 2.532 5.673 13.229 -0.9987 2.4859 0.5618 18841TIP3 OH213096 4.759 4.749 4.054 0.2165 -0.1190 0.0779 18841TIP3 H113097 4.730 4.658 4.048 -0.9293 0.3165 -1.4561 18841TIP3 H213098 4.680 4.798 4.080 0.7958 0.4693 0.7860 18842TIP3 OH213099 4.495 6.843 2.162 0.0760 -0.6694 0.4266 18842TIP3 H113100 4.462 6.798 2.240 1.1062 -1.7255 0.2916 18842TIP3 H213101 4.542 6.774 2.114 0.6720 0.2950 -0.4014 18843TIP3 OH213102 6.206 6.024 1.571 -0.1513 0.3177 0.0186 18843TIP3 H113103 6.237 6.066 1.651 2.1348 -1.9060 0.4563 18843TIP3 H213104 6.271 5.955 1.554 -1.8048 -0.7668 -2.4894 18844TIP3 OH213105 4.221 3.511 0.005 -0.0081 0.1749 -0.6187 18844TIP3 H113106 4.168 3.460 -0.057 0.2760 -1.0274 0.0867 18844TIP3 H213107 4.158 3.565 0.052 -0.4055 -0.0018 -0.9437 18845TIP3 OH213108 3.996 0.972 3.274 0.5245 -0.1906 0.0390 18845TIP3 H113109 3.956 1.041 3.222 0.7849 -1.1513 -1.4889 18845TIP3 H213110 4.089 0.975 3.252 0.4359 -1.4648 -0.6003 18846TIP3 OH213111 1.953 6.821 2.308 -0.1072 -0.3957 0.4697 18846TIP3 H113112 1.989 6.772 2.234 1.7669 -0.1388 1.1592 18846TIP3 H213113 2.020 6.815 2.376 -0.5743 1.6350 1.1885 18847TIP3 OH213114 9.076 9.160 4.650 -0.1745 -0.4801 -0.6439 18847TIP3 H113115 8.989 9.128 4.626 -0.6950 0.7663 -0.5311 18847TIP3 H213116 9.066 9.255 4.652 1.0444 -0.3478 -0.0195 18848TIP3 OH213117 7.500 4.152 13.494 0.3933 0.1217 -0.2616 18848TIP3 H113118 7.445 4.105 13.432 -2.6834 0.6456 1.8616 18848TIP3 H213119 7.491 4.244 13.470 0.2608 0.2156 0.1337 18849TIP3 OH213120 1.526 0.356 10.419 -0.6402 0.1423 0.3894 18849TIP3 H113121 1.544 0.298 10.493 0.2683 0.7719 0.6899 18849TIP3 H213122 1.479 0.430 10.457 -1.2960 -0.1241 0.1085 18850TIP3 OH213123 4.399 10.535 10.608 0.0969 -0.2922 0.4899 18850TIP3 H113124 4.321 10.497 10.647 -1.4323 3.6488 1.7464 18850TIP3 H213125 4.460 10.545 10.681 0.9098 -1.1509 -0.0344 18851TIP3 OH213126 3.484 4.850 5.000 -0.2815 -0.3427 -0.3553 18851TIP3 H113127 3.539 4.821 5.072 0.0715 1.1106 -0.0193 18851TIP3 H213128 3.478 4.945 5.010 -1.4560 -0.2792 -1.3717 18852TIP3 OH213129 5.079 1.563 3.091 0.6265 -0.1339 0.1985 18852TIP3 H113130 5.137 1.556 3.014 1.1588 0.9462 0.4815 18852TIP3 H213131 5.008 1.621 3.062 0.7637 0.1770 0.4764 18853TIP3 OH213132 10.201 0.671 0.358 0.1976 -0.4235 -0.1278 18853TIP3 H113133 10.190 0.678 0.453 -1.7919 1.5394 -0.4317 18853TIP3 H213134 10.215 0.761 0.328 -2.1153 -0.5768 -1.9490 18854TIP3 OH213135 11.232 4.089 11.089 -0.7134 -0.1562 -0.2086 18854TIP3 H113136 11.140 4.075 11.111 -1.0710 -1.2405 -2.1518 18854TIP3 H213137 11.279 4.025 11.141 -1.3060 -1.2134 -0.9407 18855TIP3 OH213138 8.320 8.242 13.411 0.0693 -0.3858 0.4197 18855TIP3 H113139 8.386 8.291 13.460 -0.0057 0.5849 -0.4286 18855TIP3 H213140 8.349 8.245 13.320 1.1036 -3.6073 0.5277 18856TIP3 OH213141 2.328 5.444 10.428 -0.0750 0.3836 -0.2192 18856TIP3 H113142 2.251 5.500 10.420 0.4678 1.0393 -1.1123 18856TIP3 H213143 2.386 5.491 10.488 0.7531 1.2681 -1.6404 18857TIP3 OH213144 9.617 2.653 4.999 -0.2750 -0.0994 -0.5226 18857TIP3 H113145 9.629 2.671 4.906 2.2996 0.6596 -0.1233 18857TIP3 H213146 9.706 2.653 5.035 -1.2641 0.8325 2.1587 18858TIP3 OH213147 1.947 4.568 3.127 -0.1679 0.4311 0.1591 18858TIP3 H113148 2.030 4.577 3.080 -0.0911 0.3157 0.2740 18858TIP3 H213149 1.968 4.514 3.203 -0.6994 -1.1287 -0.7456 18859TIP3 OH213150 5.998 3.338 9.853 -0.0271 -0.3996 0.2158 18859TIP3 H113151 6.085 3.323 9.889 0.2462 2.3729 0.9615 18859TIP3 H213152 5.943 3.355 9.929 -0.9734 -0.9051 -0.3268 18860TIP3 OH213153 5.019 2.082 1.312 -0.4587 -0.0512 -0.0817 18860TIP3 H113154 5.023 2.177 1.321 -1.4569 0.0154 -0.2395 18860TIP3 H213155 4.999 2.050 1.400 0.1643 -0.1437 0.0321 18861TIP3 OH213156 0.563 1.294 9.533 0.1291 0.1001 0.5376 18861TIP3 H113157 0.536 1.288 9.625 0.9669 0.4546 0.8184 18861TIP3 H213158 0.498 1.352 9.493 -0.6521 -0.6201 0.7269 18862TIP3 OH213159 5.392 7.591 12.236 -0.0856 -1.0901 0.0078 18862TIP3 H113160 5.371 7.654 12.305 0.8826 0.3642 -0.9716 18862TIP3 H213161 5.311 7.582 12.186 0.0204 0.1700 -0.4252 18863TIP3 OH213162 4.435 0.374 3.057 -0.0819 -0.5965 -0.0459 18863TIP3 H113163 4.503 0.437 3.081 0.1621 -0.6830 -0.4916 18863TIP3 H213164 4.376 0.423 3.000 -0.2384 -0.5995 0.1132 18864TIP3 OH213165 9.681 2.985 11.880 -0.5964 0.6100 0.0438 18864TIP3 H113166 9.656 3.077 11.875 0.0316 0.7885 0.2127 18864TIP3 H213167 9.599 2.940 11.901 -0.9962 1.0751 -0.4650 18865TIP3 OH213168 8.649 4.620 10.566 0.0225 0.0475 0.0962 18865TIP3 H113169 8.614 4.691 10.620 -1.7272 -0.8952 0.2799 18865TIP3 H213170 8.743 4.634 10.566 0.1600 -0.0258 3.6326 18866TIP3 OH213171 4.839 3.361 1.436 0.3012 -0.4363 0.4016 18866TIP3 H113172 4.875 3.313 1.362 1.1126 0.2446 0.3422 18866TIP3 H213173 4.832 3.296 1.506 -1.5538 -1.3672 -0.5762 18867TIP3 OH213174 4.916 10.715 12.155 -0.7958 0.4246 -0.4486 18867TIP3 H113175 4.883 10.787 12.209 -0.8094 -1.2763 1.9629 18867TIP3 H213176 4.986 10.677 12.207 -0.6548 -1.1895 -1.7526 18868TIP3 OH213177 5.131 4.759 11.500 0.2548 0.5757 0.0790 18868TIP3 H113178 5.144 4.824 11.570 -1.6316 1.0336 0.0626 18868TIP3 H213179 5.150 4.675 11.542 -1.1759 0.8067 1.2854 18869TIP3 OH213180 8.678 9.776 11.628 0.3781 -0.2966 0.2252 18869TIP3 H113181 8.681 9.722 11.707 -1.6631 -0.1556 0.4693 18869TIP3 H213182 8.584 9.784 11.609 0.7758 0.6726 -1.5316 18870TIP3 OH213183 3.222 5.159 3.557 0.4409 -0.0835 -0.2740 18870TIP3 H113184 3.172 5.165 3.476 0.4825 0.1845 -0.2799 18870TIP3 H213185 3.285 5.089 3.541 -0.0296 -0.5347 -0.2120 18871TIP3 OH213186 4.784 5.215 4.117 0.4793 -0.8154 0.0839 18871TIP3 H113187 4.779 5.150 4.047 -1.5923 -1.1206 0.4589 18871TIP3 H213188 4.764 5.298 4.074 2.9118 -0.3718 -0.3515 18872TIP3 OH213189 0.409 2.110 8.615 0.5691 -0.0522 -0.3778 18872TIP3 H113190 0.454 2.193 8.597 1.2479 -0.7936 -2.4930 18872TIP3 H213191 0.319 2.135 8.634 0.7064 1.1712 -1.2223 18873TIP3 OH213192 7.326 10.648 4.064 -0.7842 -0.4236 0.5715 18873TIP3 H113193 7.388 10.644 3.992 -2.4076 -0.8430 -0.8702 18873TIP3 H213194 7.377 10.681 4.138 0.5945 1.5674 -1.1465 18874TIP3 OH213195 4.621 7.922 0.456 -0.4168 1.1828 -0.4817 18874TIP3 H113196 4.580 7.849 0.410 0.2549 0.5604 -0.1244 18874TIP3 H213197 4.561 7.943 0.528 0.4445 -0.5774 0.8290 18875TIP3 OH213198 6.694 10.980 10.452 0.5628 -0.4533 0.2703 18875TIP3 H113199 6.741 10.933 10.521 -0.5006 0.0363 1.3677 18875TIP3 H213200 6.676 10.913 10.386 1.1959 -1.0419 0.6827 18876TIP3 OH213201 9.137 6.054 0.698 0.4273 -0.6517 -0.0260 18876TIP3 H113202 9.103 6.141 0.678 0.3128 -0.0839 2.3481 18876TIP3 H213203 9.120 6.002 0.619 -1.1573 0.9910 -0.8264 18877TIP3 OH213204 3.415 9.423 3.410 0.1801 -0.2302 -0.2592 18877TIP3 H113205 3.475 9.350 3.420 -1.3753 -1.5000 0.1524 18877TIP3 H213206 3.404 9.433 3.316 1.0668 0.0744 -0.3420 18878TIP3 OH213207 1.198 1.684 10.006 -0.4214 -0.1441 -0.4851 18878TIP3 H113208 1.183 1.742 9.931 2.1549 1.7472 0.3194 18878TIP3 H213209 1.218 1.743 10.078 0.5756 -2.0103 0.8346 18879TIP3 OH213210 9.955 7.464 11.351 0.1155 0.1634 0.6069 18879TIP3 H113211 10.008 7.452 11.430 -2.0594 -2.5004 1.8258 18879TIP3 H213212 9.998 7.410 11.285 1.5722 1.8895 0.0539 18880TIP3 OH213213 10.464 0.796 0.426 0.2430 -0.4669 0.0249 18880TIP3 H113214 10.406 0.866 0.397 0.3491 -0.1181 0.6328 18880TIP3 H213215 10.447 0.724 0.365 0.7154 0.3493 -1.0970 18881TIP3 OH213216 11.197 9.471 8.808 0.0305 -0.2637 -0.1543 18881TIP3 H113217 11.138 9.423 8.751 1.2233 -1.2976 -0.5698 18881TIP3 H213218 11.284 9.439 8.785 0.5799 -0.7430 2.2307 18882TIP3 OH213219 3.179 2.757 1.675 -0.2638 0.1363 -0.2441 18882TIP3 H113220 3.099 2.782 1.722 -1.1544 -0.0141 -1.6282 18882TIP3 H213221 3.149 2.730 1.588 1.3550 0.7704 -1.0566 18883TIP3 OH213222 5.745 1.538 12.972 -0.4150 -0.3187 0.1039 18883TIP3 H113223 5.691 1.462 12.953 0.1583 -0.4839 -0.9089 18883TIP3 H213224 5.823 1.502 13.015 -0.1584 -0.3009 -0.3459 18884TIP3 OH213225 8.090 9.695 2.989 -0.8334 -0.6009 0.9860 18884TIP3 H113226 8.160 9.720 3.049 -0.8087 -1.6463 1.4130 18884TIP3 H213227 8.033 9.771 2.986 -0.9551 -0.6068 2.5361 18885TIP3 OH213228 10.314 4.137 13.501 -0.5478 -0.3384 0.3556 18885TIP3 H113229 10.316 4.042 13.496 -2.5165 -0.4961 1.6372 18885TIP3 H213230 10.223 4.159 13.522 -0.5582 1.9445 -1.5943 18886TIP3 OH213231 3.352 1.422 0.747 0.4038 -0.0795 -0.0161 18886TIP3 H113232 3.315 1.504 0.715 2.1337 1.1528 1.0116 18886TIP3 H213233 3.395 1.445 0.829 0.2946 -2.1793 0.6940 18887TIP3 OH213234 0.795 9.288 9.559 0.1744 0.4015 -0.5659 18887TIP3 H113235 0.745 9.206 9.557 1.0026 -0.1275 -0.1344 18887TIP3 H213236 0.884 9.261 9.580 0.4801 1.4078 -0.5319 18888TIP3 OH213237 0.673 11.146 8.686 0.2173 0.1215 -0.6217 18888TIP3 H113238 0.708 11.090 8.616 -0.4265 0.7612 -1.4797 18888TIP3 H213239 0.639 11.223 8.640 -1.9411 -0.2695 0.1662 18889TIP3 OH213240 3.629 0.422 5.191 0.0265 -0.1517 -0.4040 18889TIP3 H113241 3.586 0.441 5.108 0.6470 -3.7665 -1.7442 18889TIP3 H213242 3.577 0.351 5.230 1.2202 -0.3060 1.0140 18890TIP3 OH213243 2.528 2.158 13.440 -0.0794 -0.1996 -0.1776 18890TIP3 H113244 2.483 2.078 13.467 -1.0498 -0.0359 -1.2593 18890TIP3 H213245 2.464 2.206 13.388 0.8566 0.7638 -0.4871 18891TIP3 OH213246 1.875 2.931 12.072 0.6534 0.0659 -0.1789 18891TIP3 H113247 1.918 2.998 12.124 0.1993 0.0490 0.2250 18891TIP3 H213248 1.809 2.894 12.131 0.9221 -0.7600 -0.3799 18892TIP3 OH213249 6.275 1.440 10.898 0.1623 -0.1676 -0.3024 18892TIP3 H113250 6.214 1.402 10.835 -1.6206 0.9165 0.6819 18892TIP3 H213251 6.250 1.402 10.982 0.9638 0.1694 0.1004 18893TIP3 OH213252 3.312 4.824 9.403 0.1420 0.1016 -0.0824 18893TIP3 H113253 3.315 4.744 9.455 -1.7189 -0.4136 -0.6767 18893TIP3 H213254 3.315 4.794 9.312 0.1799 0.7719 -0.3127 18894TIP3 OH213255 0.867 9.511 1.402 0.0290 -0.3645 -0.0020 18894TIP3 H113256 0.898 9.560 1.478 0.4508 0.4809 -0.6974 18894TIP3 H213257 0.774 9.533 1.395 0.3576 0.8823 -0.6879 18895TIP3 OH213258 1.175 8.203 10.153 0.0933 -0.1446 0.2573 18895TIP3 H113259 1.243 8.164 10.099 0.7439 -0.3897 1.2231 18895TIP3 H213260 1.154 8.286 10.109 0.6141 -0.3311 -0.3575 18896TIP3 OH213261 7.193 8.259 4.115 -0.2474 0.1430 0.0720 18896TIP3 H113262 7.098 8.273 4.111 -0.2398 -0.1654 -2.4842 18896TIP3 H213263 7.208 8.180 4.064 1.3951 0.0384 0.6514 18897TIP3 OH213264 2.943 5.923 11.718 0.3385 -0.2652 0.2489 18897TIP3 H113265 2.970 5.884 11.635 1.2738 0.0274 0.4050 18897TIP3 H213266 2.912 5.849 11.770 -3.3255 -0.1458 -1.4129 18898TIP3 OH213267 2.223 10.299 4.464 0.2796 -0.2026 -0.0046 18898TIP3 H113268 2.260 10.314 4.377 0.1345 0.6865 0.0726 18898TIP3 H213269 2.131 10.322 4.455 -0.1622 -1.8976 -0.0622 18899TIP3 OH213270 4.125 3.039 0.958 -0.6344 -0.0457 0.2712 18899TIP3 H113271 4.202 3.073 0.914 -0.6845 -0.6042 -0.2725 18899TIP3 H213272 4.142 2.945 0.967 -0.2630 0.1697 2.2074 18900TIP3 OH213273 0.525 10.085 12.833 -0.3841 -0.0701 0.3106 18900TIP3 H113274 0.580 10.156 12.801 -2.6944 1.4261 -0.6840 18900TIP3 H213275 0.524 10.021 12.762 1.0152 -0.7340 0.8563 18901TIP3 OH213276 6.044 1.218 13.588 -0.0408 -0.8161 -0.3588 18901TIP3 H113277 6.017 1.212 13.496 0.3459 1.1169 -0.6526 18901TIP3 H213278 6.007 1.141 13.629 1.5113 -2.8778 -2.5346 18902TIP3 OH213279 3.281 4.429 13.563 0.3809 -0.3865 0.1673 18902TIP3 H113280 3.353 4.370 13.585 1.6567 1.3648 0.8723 18902TIP3 H213281 3.318 4.517 13.572 -1.4370 0.5475 -0.9192 18903TIP3 OH213282 5.357 3.801 9.693 -0.0677 -0.1014 -0.6127 18903TIP3 H113283 5.433 3.747 9.671 0.6276 0.4410 0.3683 18903TIP3 H213284 5.391 3.867 9.753 -1.6526 -0.9979 1.4205 18904TIP3 OH213285 9.056 6.101 10.316 0.0794 -0.0507 0.6843 18904TIP3 H113286 9.090 6.062 10.236 -1.2798 0.4102 -0.1498 18904TIP3 H213287 9.077 6.194 10.308 -0.4195 0.0618 0.6737 18905TIP3 OH213288 3.016 2.152 0.073 -0.1951 0.4945 -0.5552 18905TIP3 H113289 2.977 2.149 -0.015 0.9753 -1.5151 -1.0848 18905TIP3 H213290 2.973 2.080 0.120 1.0549 -0.1562 -0.3675 18906TIP3 OH213291 4.533 8.227 13.164 0.6528 0.3531 0.1000 18906TIP3 H113292 4.614 8.179 13.147 0.8951 0.1269 1.8034 18906TIP3 H213293 4.537 8.302 13.105 1.1386 -0.7040 -1.2779 18907TIP3 OH213294 7.047 8.098 9.033 0.3148 -0.8226 -0.2819 18907TIP3 H113295 7.121 8.048 8.998 -0.8641 -4.3828 1.9294 18907TIP3 H213296 6.972 8.071 8.980 -0.2399 -0.9526 0.5514 18908TIP3 OH213297 2.764 8.591 1.395 -0.4025 -0.5142 -0.6937 18908TIP3 H113298 2.779 8.503 1.362 -1.4719 -1.1215 0.3738 18908TIP3 H213299 2.668 8.598 1.401 -0.4528 1.3421 -2.3912 18909TIP3 OH213300 3.096 9.499 13.288 0.3471 0.2785 -0.6302 18909TIP3 H113301 3.072 9.472 13.199 -3.1611 -1.5428 0.6725 18909TIP3 H213302 3.147 9.425 13.322 -3.1891 -1.8218 0.5835 18910TIP3 OH213303 3.303 7.815 1.607 0.2791 -0.4944 0.2081 18910TIP3 H113304 3.301 7.827 1.512 -1.5340 0.6879 0.3369 18910TIP3 H213305 3.264 7.729 1.621 -0.1248 -0.3599 -0.0849 18911TIP3 OH213306 5.228 1.461 10.365 -0.1644 -0.2446 1.1436 18911TIP3 H113307 5.153 1.463 10.426 0.0374 -0.0454 1.3871 18911TIP3 H213308 5.194 1.500 10.284 -0.5060 -0.7394 1.0484 18912TIP3 OH213309 7.988 4.983 13.470 -0.7322 -0.6246 0.4679 18912TIP3 H113310 8.076 4.995 13.434 -0.8171 0.3977 0.5890 18912TIP3 H213311 8.003 4.935 13.552 0.1929 2.9577 2.6141 18913TIP3 OH213312 4.989 5.568 11.252 -0.9647 -0.0601 0.0623 18913TIP3 H113313 5.069 5.540 11.209 0.6883 2.6190 1.1705 18913TIP3 H213314 4.943 5.620 11.186 -1.2963 -0.7057 -0.2274 18914TIP3 OH213315 4.813 5.240 0.356 1.4105 0.1211 -0.1856 18914TIP3 H113316 4.803 5.150 0.385 0.7847 -0.2318 -1.4131 18914TIP3 H213317 4.902 5.243 0.319 0.6073 -0.7265 -2.4025 18915TIP3 OH213318 6.578 3.948 13.033 -0.6285 0.2022 -0.1585 18915TIP3 H113319 6.646 3.881 13.029 -0.8499 -0.0546 0.2273 18915TIP3 H213320 6.626 4.031 13.035 -0.3473 0.0464 -0.4653 18916TIP3 OH213321 6.506 9.646 3.684 0.3915 0.1061 0.5772 18916TIP3 H113322 6.587 9.637 3.633 -0.3197 -0.7142 -0.4468 18916TIP3 H213323 6.535 9.672 3.772 1.6662 1.2436 -0.1521 18917TIP3 OH213324 11.172 11.264 8.970 0.2247 0.0728 0.4924 18917TIP3 H113325 11.253 11.213 8.978 0.6470 0.6071 -0.2566 18917TIP3 H213326 11.103 11.198 8.970 0.8081 -0.6268 -1.4688 18918TIP3 OH213327 4.166 6.913 2.391 -0.3582 0.3727 0.1717 18918TIP3 H113328 4.177 6.976 2.462 0.0027 -0.4232 0.8362 18918TIP3 H213329 4.239 6.852 2.401 0.5632 1.0603 -1.7691 18919TIP3 OH213330 3.376 5.410 10.458 -0.3894 -0.0957 -0.1889 18919TIP3 H113331 3.296 5.358 10.452 -1.0059 0.8572 -0.5576 18919TIP3 H213332 3.444 5.355 10.421 -0.7510 -1.1500 0.6512 18920TIP3 OH213333 9.510 4.786 3.465 -0.1672 0.0529 -0.2021 18920TIP3 H113334 9.504 4.711 3.407 -0.3730 0.7243 -1.0694 18920TIP3 H213335 9.582 4.839 3.429 1.3248 -0.6644 1.5320 18921TIP3 OH213336 2.294 1.988 9.906 0.0038 -0.2048 0.0615 18921TIP3 H113337 2.270 1.905 9.867 -0.5184 -0.1790 0.3265 18921TIP3 H213338 2.315 2.044 9.832 -2.1791 0.2239 -0.2894 18922TIP3 OH213339 2.593 4.879 9.500 -0.3350 -1.2340 0.1824 18922TIP3 H113340 2.526 4.883 9.431 -0.3963 -2.6126 0.1317 18922TIP3 H213341 2.675 4.901 9.456 -0.7293 0.4414 0.2364 18923TIP3 OH213342 11.507 7.470 11.218 -0.1490 0.7961 0.3452 18923TIP3 H113343 11.560 7.433 11.147 -1.6799 -1.3644 0.2320 18923TIP3 H213344 11.542 7.431 11.297 1.4616 3.0975 0.8821 18924TIP3 OH213345 5.905 1.215 1.014 -0.0016 -0.1342 0.0848 18924TIP3 H113346 5.917 1.232 0.921 -1.7360 2.5583 0.2277 18924TIP3 H213347 5.825 1.163 1.019 0.3094 -0.6162 0.0565 18925TIP3 OH213348 8.599 4.987 12.462 0.6434 -0.0248 0.0814 18925TIP3 H113349 8.656 4.911 12.458 1.3715 0.4643 0.7794 18925TIP3 H213350 8.577 4.996 12.555 -0.8206 -0.3739 -0.2062 18926TIP3 OH213351 1.972 1.693 10.446 -0.3242 0.0388 0.2234 18926TIP3 H113352 2.018 1.703 10.362 0.8326 0.8319 0.9079 18926TIP3 H213353 2.009 1.762 10.501 -0.2531 -1.1371 1.7282 18927TIP3 OH213354 2.856 10.898 8.723 1.1613 -0.2117 -0.0113 18927TIP3 H113355 2.836 10.945 8.642 -1.3575 0.7751 1.1004 18927TIP3 H213356 2.946 10.924 8.743 0.3638 3.1750 -0.1731 18928TIP3 OH213357 6.508 9.593 13.131 -0.2964 -0.1289 0.8109 18928TIP3 H113358 6.453 9.671 13.140 -1.2430 -0.8612 1.6301 18928TIP3 H213359 6.571 9.616 13.063 -1.8164 0.6272 -0.4063 18929TIP3 OH213360 8.363 1.480 3.762 -0.2369 -0.4390 0.2806 18929TIP3 H113361 8.380 1.520 3.847 0.8110 -0.2406 -0.0044 18929TIP3 H213362 8.366 1.553 3.700 1.4355 -0.8615 -0.2075 18930TIP3 OH213363 3.587 5.863 10.969 0.5173 -0.0599 0.0794 18930TIP3 H113364 3.510 5.837 10.918 1.1069 0.4184 -1.0859 18930TIP3 H213365 3.579 5.957 10.979 0.5324 -0.1167 0.6855 18931TIP3 OH213366 4.070 5.009 4.496 -0.3205 0.0937 0.3442 18931TIP3 H113367 4.055 5.026 4.403 0.7520 -0.9898 -0.0699 18931TIP3 H213368 4.005 4.943 4.520 -0.4055 0.1527 0.2719 18932TIP3 OH213369 5.290 10.596 3.924 0.1963 0.4940 -0.5567 18932TIP3 H113370 5.306 10.512 3.881 -0.4480 0.4606 -0.7368 18932TIP3 H213371 5.344 10.593 4.003 0.1619 -0.0992 -0.5511 18933TIP3 OH213372 10.632 7.475 11.840 -0.1930 -0.4944 -0.2455 18933TIP3 H113373 10.607 7.553 11.790 1.7797 -0.0463 -0.6399 18933TIP3 H213374 10.673 7.510 11.919 0.1143 -1.1210 -0.1199 18934TIP3 OH213375 5.162 10.009 10.474 -0.3966 -0.3112 -0.8919 18934TIP3 H113376 5.182 10.084 10.418 -1.7823 0.5412 -0.3038 18934TIP3 H213377 5.195 10.034 10.561 -1.8213 0.1346 -0.4426 18935TIP3 OH213378 8.049 9.622 0.534 0.6692 0.3082 -0.1135 18935TIP3 H113379 7.954 9.619 0.541 0.5146 -1.7525 -2.0181 18935TIP3 H213380 8.080 9.548 0.586 0.9131 -1.3279 -2.4587 18936TIP3 OH213381 0.022 3.852 12.032 0.2680 0.0132 -0.6537 18936TIP3 H113382 0.058 3.928 11.987 1.9700 0.5114 1.3648 18936TIP3 H213383 -0.052 3.886 12.082 1.0648 0.4219 0.2958 18937TIP3 OH213384 1.337 3.748 11.583 0.4557 1.1230 -0.4419 18937TIP3 H113385 1.273 3.759 11.653 -0.6917 0.2321 -1.3158 18937TIP3 H213386 1.306 3.804 11.512 3.0102 4.1145 0.5513 18938TIP3 OH213387 5.894 2.385 3.731 0.2191 0.2943 0.6842 18938TIP3 H113388 5.945 2.305 3.716 -1.6214 -0.7732 -0.3237 18938TIP3 H213389 5.958 2.449 3.762 2.0546 -1.0867 -0.0527 18939TIP3 OH213390 3.035 1.860 9.895 -0.0893 0.2875 -0.0701 18939TIP3 H113391 3.082 1.933 9.854 -1.1550 0.7799 -0.4526 18939TIP3 H213392 3.086 1.840 9.973 0.5704 1.0247 -0.2972 18940TIP3 OH213393 2.978 0.884 5.129 -0.0230 -0.6493 -0.2332 18940TIP3 H113394 2.890 0.851 5.111 0.8404 -2.0814 -2.2125 18940TIP3 H213395 3.036 0.822 5.086 1.9877 0.2302 1.0593 18941TIP3 OH213396 10.979 3.027 8.741 -0.3253 0.0753 -0.2382 18941TIP3 H113397 11.010 2.961 8.679 0.3019 0.3252 -0.1924 18941TIP3 H213398 11.017 3.109 8.711 -2.3283 0.7222 -1.1926 18942TIP3 OH213399 2.011 4.909 3.136 0.1747 -0.4436 0.5184 18942TIP3 H113400 2.049 4.939 3.218 1.1098 0.4195 -0.2070 18942TIP3 H213401 2.022 4.814 3.137 0.0003 -0.4611 1.4615 18943TIP3 OH213402 4.506 2.782 2.998 0.1380 -0.8638 -0.3130 18943TIP3 H113403 4.419 2.757 2.966 -1.0296 0.0853 1.8759 18943TIP3 H213404 4.510 2.746 3.087 1.6093 -0.0589 -0.0239 18944TIP3 OH213405 6.325 9.350 12.853 -0.5286 0.5767 0.0130 18944TIP3 H113406 6.299 9.325 12.942 -1.1509 -0.1590 -0.3587 18944TIP3 H213407 6.390 9.284 12.828 -0.0727 1.0091 0.0634 18945TIP3 OH213408 2.663 7.303 12.316 0.4265 0.3519 0.6020 18945TIP3 H113409 2.755 7.327 12.325 0.3841 0.5459 0.5232 18945TIP3 H213410 2.660 7.210 12.339 0.6815 0.2843 0.3664 18946TIP3 OH213411 10.162 5.638 2.354 -0.0692 -0.2588 -0.4348 18946TIP3 H113412 10.083 5.655 2.302 0.1248 -1.4311 -1.1571 18946TIP3 H213413 10.129 5.609 2.439 -0.3923 0.4661 -0.3008 18947TIP3 OH213414 9.442 7.242 13.472 0.1120 0.2086 -0.2334 18947TIP3 H113415 9.438 7.149 13.492 0.5887 0.1257 -0.5197 18947TIP3 H213416 9.518 7.274 13.520 0.0559 0.4125 -0.2790 18948TIP3 OH213417 9.438 9.159 3.376 0.6597 -0.0108 0.1698 18948TIP3 H113418 9.345 9.172 3.359 0.8209 3.0088 1.0146 18948TIP3 H213419 9.467 9.099 3.307 -1.3934 1.0389 -1.7175 18949TIP3 OH213420 4.629 3.127 9.789 0.2640 0.7294 -0.4467 18949TIP3 H113421 4.709 3.143 9.838 -0.9378 -0.7376 2.2156 18949TIP3 H213422 4.619 3.032 9.789 -1.1495 0.8394 -1.2958 18950TIP3 OH213423 6.430 7.340 1.644 0.3322 -0.1898 -0.3809 18950TIP3 H113424 6.361 7.402 1.668 1.9547 1.8728 -0.7433 18950TIP3 H213425 6.416 7.323 1.551 -0.5598 -1.0078 -0.1136 18951TIP3 OH213426 7.659 10.813 3.234 0.6324 0.0525 -0.1668 18951TIP3 H113427 7.731 10.771 3.281 -1.2579 -2.6588 0.4903 18951TIP3 H213428 7.701 10.852 3.157 2.9042 -0.7145 0.6135 18952TIP3 OH213429 11.179 0.284 13.176 -1.0232 -0.4207 0.0648 18952TIP3 H113430 11.249 0.219 13.165 1.5922 1.8864 1.4661 18952TIP3 H213431 11.155 0.278 13.268 1.3618 2.3079 1.0218 18953TIP3 OH213432 4.841 6.798 2.122 0.1780 0.3602 -0.4587 18953TIP3 H113433 4.768 6.772 2.066 0.7586 0.0976 -1.1130 18953TIP3 H213434 4.801 6.816 2.207 -0.6929 0.5738 -0.9031 18954TIP3 OH213435 7.847 4.829 11.463 -0.1441 -0.3853 0.2415 18954TIP3 H113436 7.808 4.748 11.494 -1.3406 -0.2134 -0.7180 18954TIP3 H213437 7.845 4.887 11.539 -1.8956 -0.3593 0.2271 18955TIP3 OH213438 3.122 0.942 3.700 -0.2516 0.0176 0.2927 18955TIP3 H113439 3.176 0.887 3.756 0.2810 0.1310 -0.1036 18955TIP3 H213440 3.173 0.953 3.620 -1.2196 -0.5664 -0.4303 18956TIP3 OH213441 3.259 9.040 1.503 -0.1047 -0.2504 0.0975 18956TIP3 H113442 3.329 9.003 1.449 -0.0238 -0.2685 0.2141 18956TIP3 H213443 3.236 8.969 1.563 -0.8199 -0.5463 -0.5014 18957TIP3 OH213444 3.625 2.264 11.619 -0.3877 0.2129 0.3690 18957TIP3 H113445 3.613 2.175 11.585 0.1670 0.4462 -0.4651 18957TIP3 H213446 3.606 2.321 11.545 1.1380 0.7196 0.3192 18958TIP3 OH213447 7.241 1.818 4.447 -0.2645 -0.4018 0.0078 18958TIP3 H113448 7.322 1.778 4.478 -0.1231 -0.8028 -0.8407 18958TIP3 H213449 7.244 1.908 4.480 0.0276 -0.7151 0.8562 18959TIP3 OH213450 6.836 2.540 11.700 -0.3669 -0.3014 0.6185 18959TIP3 H113451 6.792 2.508 11.621 1.0584 -0.7679 -0.0271 18959TIP3 H213452 6.929 2.527 11.682 -0.0372 -1.2004 2.7123 18960TIP3 OH213453 4.096 4.639 2.716 -0.3436 -0.0099 0.0624 18960TIP3 H113454 4.032 4.710 2.711 1.3465 1.5587 -0.5254 18960TIP3 H213455 4.143 4.655 2.798 -2.0750 -2.4830 1.6995 18961TIP3 OH213456 5.848 0.222 3.358 0.1109 -0.0722 0.1475 18961TIP3 H113457 5.826 0.133 3.331 -1.0973 0.5413 -1.0599 18961TIP3 H213458 5.930 0.242 3.313 1.0419 -0.9569 1.3816 18962TIP3 OH213459 10.702 6.097 0.739 -0.7091 -0.1210 0.4990 18962TIP3 H113460 10.749 6.055 0.667 -2.0518 0.8486 -1.0163 18962TIP3 H213461 10.768 6.108 0.807 1.0559 0.3545 -1.1757 18963TIP3 OH213462 3.083 7.006 1.967 -0.3650 0.2792 0.2612 18963TIP3 H113463 3.178 7.018 1.974 -0.6036 2.1224 0.8606 18963TIP3 H213464 3.068 6.918 2.000 1.4885 -1.6223 -3.2699 18964TIP3 OH213465 8.425 4.222 8.526 -0.1549 0.3631 0.2161 18964TIP3 H113466 8.390 4.294 8.473 0.5892 0.8296 0.3468 18964TIP3 H213467 8.432 4.258 8.614 -1.6010 -0.4842 0.7045 18965TIP3 OH213468 2.252 4.162 12.964 0.4124 -0.2594 0.3484 18965TIP3 H113469 2.243 4.199 12.877 0.8400 -0.1418 0.3527 18965TIP3 H213470 2.333 4.112 12.961 -0.0422 -1.0226 0.4043 18966TIP3 OH213471 3.719 5.359 12.202 0.3701 0.2769 0.4214 18966TIP3 H113472 3.761 5.298 12.141 0.8459 0.6262 0.3946 18966TIP3 H213473 3.695 5.434 12.148 1.6730 1.0138 0.8198 18967TIP3 OH213474 3.274 8.707 4.155 -0.6527 -0.0300 -0.1140 18967TIP3 H113475 3.343 8.644 4.173 -1.1392 -0.3337 0.7444 18967TIP3 H213476 3.201 8.655 4.122 -0.4618 0.2949 -1.0651 18968TIP3 OH213477 5.744 7.150 11.468 -0.7109 -0.4704 -0.1614 18968TIP3 H113478 5.791 7.067 11.471 -0.3260 -0.2281 2.1365 18968TIP3 H213479 5.664 7.134 11.517 0.2791 0.9758 2.0963 18969TIP3 OH213480 4.840 7.260 2.373 -0.1127 0.1039 -0.4477 18969TIP3 H113481 4.879 7.244 2.287 -0.7096 -0.9255 -0.5476 18969TIP3 H213482 4.781 7.334 2.359 -0.7249 -0.4938 -1.1030 18970TIP3 OH213483 0.195 9.982 1.015 -0.5838 0.0093 -0.0506 18970TIP3 H113484 0.249 9.903 1.017 0.4651 0.6372 3.4733 18970TIP3 H213485 0.105 9.950 1.015 -0.2962 -1.0587 -2.6392 18971TIP3 OH213486 6.355 3.444 1.535 -0.5405 -0.4934 0.3342 18971TIP3 H113487 6.291 3.373 1.529 -0.4876 -0.5728 0.6648 18971TIP3 H213488 6.438 3.399 1.554 -1.0487 -0.1780 3.8675 18972TIP3 OH213489 0.167 9.741 1.497 0.4646 0.2300 -0.4696 18972TIP3 H113490 0.131 9.804 1.558 0.4341 0.4873 -0.7498 18972TIP3 H213491 0.091 9.700 1.456 0.4838 0.4239 -0.7047 18973TIP3 OH213492 11.198 4.056 10.386 0.2287 0.3017 0.2990 18973TIP3 H113493 11.218 4.019 10.300 1.6445 -0.7467 1.0428 18973TIP3 H213494 11.105 4.077 10.382 -0.2995 -1.9548 -0.6800 18974TIP3 OH213495 0.754 10.700 9.283 0.0189 -0.2655 -0.1985 18974TIP3 H113496 0.812 10.671 9.212 0.2445 -0.1155 -0.0771 18974TIP3 H213497 0.729 10.789 9.259 -0.5020 -0.4818 -0.4626 18975TIP3 OH213498 6.554 7.013 11.231 0.1738 0.1747 0.1209 18975TIP3 H113499 6.566 7.046 11.142 1.8688 -0.5723 0.0188 18975TIP3 H213500 6.643 7.013 11.268 -0.3229 -0.7059 1.3770 18976TIP3 OH213501 9.243 6.636 5.006 -0.4786 -0.4112 0.1234 18976TIP3 H113502 9.308 6.704 5.023 -3.3580 2.6008 0.1784 18976TIP3 H213503 9.225 6.598 5.092 -0.2943 0.2353 0.4545 18977TIP3 OH213504 0.620 8.873 11.696 -0.1709 0.4275 -0.5087 18977TIP3 H113505 0.640 8.878 11.790 -1.2323 -0.6732 -0.1923 18977TIP3 H213506 0.705 8.877 11.653 0.5056 -0.9361 0.6114 18978TIP3 OH213507 3.954 9.306 10.179 -0.6688 -0.0141 0.4941 18978TIP3 H113508 3.979 9.218 10.151 -0.9014 -0.8359 2.7511 18978TIP3 H213509 3.912 9.344 10.101 1.0808 -1.1702 -1.1200 18979TIP3 OH213510 3.630 5.880 13.484 0.0947 0.2123 0.2263 18979TIP3 H113511 3.551 5.932 13.469 -0.5169 -0.4221 1.1107 18979TIP3 H213512 3.675 5.879 13.400 0.6134 2.9041 0.3875 18980TIP3 OH213513 4.298 6.654 9.742 -0.4200 0.7163 0.0418 18980TIP3 H113514 4.248 6.734 9.726 0.6689 1.3623 -0.2680 18980TIP3 H213515 4.343 6.670 9.826 -0.3909 0.3294 0.1021 18981TIP3 OH213516 2.165 4.653 10.137 -0.0957 0.2640 -0.1445 18981TIP3 H113517 2.091 4.714 10.132 -0.1041 0.4199 1.3625 18981TIP3 H213518 2.140 4.579 10.083 -1.1184 0.5715 -0.1015 18982TIP3 OH213519 6.257 8.765 9.500 0.5391 -0.3304 0.1299 18982TIP3 H113520 6.332 8.762 9.560 1.5207 -0.5874 -1.0672 18982TIP3 H213521 6.272 8.844 9.447 -0.2472 -0.1673 0.1467 18983TIP3 OH213522 0.229 9.406 12.052 0.0620 0.2517 0.1054 18983TIP3 H113523 0.259 9.355 12.128 1.6740 -0.9243 -1.2522 18983TIP3 H213524 0.299 9.396 11.988 -1.3982 0.9591 -1.6687 18984TIP3 OH213525 1.496 1.010 0.065 -0.0636 0.3316 0.2292 18984TIP3 H113526 1.459 0.986 -0.020 1.1707 1.1668 -0.5848 18984TIP3 H213527 1.502 0.927 0.112 -0.5602 -0.1834 -0.5777 18985TIP3 OH213528 0.984 7.978 0.430 0.0626 -0.2112 0.1355 18985TIP3 H113529 0.915 7.981 0.496 -0.7960 0.1811 -0.7473 18985TIP3 H213530 1.047 8.045 0.457 0.1202 -0.5951 0.9664 18986TIP3 OH213531 3.886 4.663 12.690 -0.0070 0.0687 0.0156 18986TIP3 H113532 3.898 4.576 12.730 -1.1447 -0.0501 0.1367 18986TIP3 H213533 3.952 4.667 12.621 0.9134 -0.3744 0.8430 18987TIP3 OH213534 6.142 10.830 1.116 0.1037 -0.1720 -0.0653 18987TIP3 H113535 6.130 10.920 1.146 -1.7242 -0.0585 -1.0096 18987TIP3 H213536 6.111 10.776 1.189 -0.1788 -0.0049 -0.0632 18988TIP3 OH213537 3.277 6.400 13.438 0.0908 -0.2556 0.0873 18988TIP3 H113538 3.200 6.451 13.464 1.5036 2.4257 -0.6734 18988TIP3 H213539 3.253 6.363 13.352 -1.0609 -1.2427 0.7884 18989TIP3 OH213540 6.765 7.149 1.472 0.3707 -0.4928 0.2635 18989TIP3 H113541 6.729 7.064 1.450 -0.5154 -0.4176 1.3094 18989TIP3 H213542 6.754 7.202 1.393 0.3376 -1.1607 -0.1831 18990TIP3 OH213543 3.659 7.973 10.795 -0.0226 -0.7236 0.2431 18990TIP3 H113544 3.720 7.987 10.722 0.1521 -0.3584 0.4543 18990TIP3 H213545 3.580 8.021 10.769 0.1751 -0.2741 0.4607 18991TIP3 OH213546 9.708 7.102 1.174 0.4092 0.8460 0.1100 18991TIP3 H113547 9.681 7.192 1.190 0.8513 0.8452 0.8723 18991TIP3 H213548 9.795 7.095 1.213 0.1325 -0.0750 0.5874 18992TIP3 OH213549 8.054 2.896 1.732 0.3611 0.2174 -0.3542 18992TIP3 H113550 8.085 2.867 1.818 -2.1233 -1.5008 0.0443 18992TIP3 H213551 7.973 2.943 1.751 -0.4936 -0.6414 -1.7890 18993TIP3 OH213552 10.253 6.141 8.564 0.0691 -0.5858 -0.0230 18993TIP3 H113553 10.214 6.074 8.620 3.7510 -1.9002 1.2510 18993TIP3 H213554 10.194 6.146 8.488 -2.0474 -2.8965 1.3102 18994TIP3 OH213555 8.587 1.666 4.310 0.0958 0.2443 0.4835 18994TIP3 H113556 8.624 1.610 4.241 1.8287 1.3474 0.4386 18994TIP3 H213557 8.620 1.754 4.289 -2.7026 1.3747 0.4310 18995TIP3 OH213558 9.513 5.510 3.184 0.7219 -0.3345 -0.1379 18995TIP3 H113559 9.469 5.435 3.145 -2.1427 -0.3166 2.6156 18995TIP3 H213560 9.452 5.583 3.169 0.8064 0.2100 1.8119 18996TIP3 OH213561 11.159 4.893 0.492 -0.3248 0.2311 0.3053 18996TIP3 H113562 11.132 4.815 0.540 -2.8302 2.1998 2.3232 18996TIP3 H213563 11.172 4.862 0.402 -1.2985 -2.4641 1.0012 18997TIP3 OH213564 7.577 7.106 2.213 0.1366 -0.2723 0.2276 18997TIP3 H113565 7.509 7.162 2.174 0.5743 -0.5353 -0.9664 18997TIP3 H213566 7.574 7.026 2.160 0.6785 -0.6965 0.8297 18998TIP3 OH213567 3.230 4.541 2.743 -0.2574 0.2281 -0.5576 18998TIP3 H113568 3.169 4.513 2.811 -0.3634 -2.9512 -1.8154 18998TIP3 H213569 3.193 4.624 2.712 -0.8780 1.1573 2.3243 18999TIP3 OH213570 4.366 2.659 0.294 0.1299 -0.2668 -0.2843 18999TIP3 H113571 4.414 2.683 0.215 0.8446 -1.9633 -0.4215 18999TIP3 H213572 4.308 2.733 0.311 3.5468 2.5198 0.5277 19000TIP3 OH213573 0.260 3.818 2.556 -0.1198 -0.1878 -0.4252 19000TIP3 H113574 0.266 3.759 2.480 -1.0345 0.6091 -1.1311 19000TIP3 H213575 0.205 3.771 2.619 -0.2658 -0.3762 -0.6936 19001TIP3 OH213576 5.030 2.341 2.266 0.0822 0.7221 0.4030 19001TIP3 H113577 4.944 2.382 2.263 -0.2844 0.0905 1.6075 19001TIP3 H213578 5.075 2.382 2.340 0.5355 0.5215 0.2474 19002TIP3 OH213579 0.395 6.313 4.032 0.0171 -0.0530 0.4023 19002TIP3 H113580 0.473 6.275 4.072 1.5572 1.1836 -1.2437 19002TIP3 H213581 0.380 6.395 4.079 1.8948 1.4579 -1.4479 19003TIP3 OH213582 1.791 3.130 2.923 -0.1333 -0.1121 0.2789 19003TIP3 H113583 1.746 3.197 2.873 0.9617 0.1188 -0.4375 19003TIP3 H213584 1.859 3.097 2.864 0.4716 -0.6219 1.2211 19004TIP3 OH213585 0.271 4.838 4.727 0.0016 0.2848 0.1052 19004TIP3 H113586 0.251 4.748 4.754 -0.7911 0.2740 -0.4967 19004TIP3 H213587 0.366 4.837 4.714 -0.0406 -0.5719 -0.2427 19005TIP3 OH213588 2.778 11.214 3.881 0.2874 0.0690 -0.1008 19005TIP3 H113589 2.780 11.119 3.875 -0.8896 0.0655 -0.8858 19005TIP3 H213590 2.772 11.244 3.790 -0.7835 0.8193 0.1893 19006TIP3 OH213591 7.185 5.694 9.561 -0.1595 0.1906 0.0267 19006TIP3 H113592 7.171 5.626 9.495 1.0303 -0.3514 0.3025 19006TIP3 H213593 7.140 5.770 9.526 -0.1075 -0.2688 -1.1049 19007TIP3 OH213594 4.240 5.936 12.441 -0.7774 -0.1880 0.0358 19007TIP3 H113595 4.242 6.027 12.412 1.2481 0.1809 1.1072 19007TIP3 H213596 4.191 5.889 12.373 1.9444 0.9413 -2.9151 19008TIP3 OH213597 1.961 0.052 11.515 -0.2961 0.4909 0.2695 19008TIP3 H113598 1.992 -0.022 11.567 -0.4138 1.6433 2.0601 19008TIP3 H213599 1.901 0.013 11.452 1.3627 -1.2003 -0.3308 19009TIP3 OH213600 5.478 3.340 3.533 0.0326 0.4488 0.2321 19009TIP3 H113601 5.501 3.339 3.440 0.7990 -0.4251 0.4069 19009TIP3 H213602 5.454 3.430 3.551 1.7666 1.0696 -0.3760 19010TIP3 OH213603 6.844 3.353 12.206 0.7523 -0.2847 -0.0706 19010TIP3 H113604 6.752 3.355 12.179 -0.3034 2.4300 3.0042 19010TIP3 H213605 6.847 3.290 12.277 0.6233 1.2528 1.3762 19011TIP3 OH213606 7.498 7.030 4.394 -0.5621 0.2232 -0.3907 19011TIP3 H113607 7.459 7.114 4.370 -1.9035 -0.0275 0.7464 19011TIP3 H213608 7.487 7.025 4.489 -1.6648 -1.7669 -0.5670 19012TIP3 OH213609 7.556 6.767 2.395 0.1360 -0.2248 -0.0266 19012TIP3 H113610 7.572 6.765 2.489 -0.6385 -1.3511 0.1016 19012TIP3 H213611 7.483 6.707 2.381 -0.5888 0.8735 -1.2069 19013TIP3 OH213612 5.476 10.711 9.556 0.8023 -0.1488 -0.4350 19013TIP3 H113613 5.565 10.681 9.572 0.6199 -0.4455 0.0748 19013TIP3 H213614 5.447 10.662 9.479 0.6154 -1.0817 0.2073 19014TIP3 OH213615 1.571 2.770 3.659 -0.3257 0.3144 -0.1910 19014TIP3 H113616 1.581 2.822 3.580 -1.3970 1.8542 0.6303 19014TIP3 H213617 1.486 2.796 3.695 0.5603 0.4402 1.9979 19015TIP3 OH213618 4.726 5.638 10.813 -0.2990 -0.1672 -0.5923 19015TIP3 H113619 4.635 5.627 10.786 -0.5257 -0.9542 0.4517 19015TIP3 H213620 4.774 5.650 10.731 -1.2291 -0.5738 -1.2056 19016TIP3 OH213621 6.065 0.497 12.778 -0.4353 -0.1404 0.7570 19016TIP3 H113622 6.018 0.503 12.861 -0.0033 -2.1615 1.1867 19016TIP3 H213623 6.156 0.482 12.802 -0.2003 -0.1118 -0.0799 19017TIP3 OH213624 4.261 8.943 11.058 -0.0275 0.1685 0.6633 19017TIP3 H113625 4.253 8.848 11.052 -0.2846 0.0806 2.0668 19017TIP3 H213626 4.235 8.964 11.148 0.2134 1.5452 0.4372 19018TIP3 OH213627 5.152 0.477 2.776 -0.5467 -0.6987 -0.3397 19018TIP3 H113628 5.207 0.517 2.709 0.2719 -1.6526 -0.2501 19018TIP3 H213629 5.078 0.439 2.728 -0.9971 0.3141 -0.4879 19019TIP3 OH213630 4.101 6.133 0.995 0.2703 -0.5863 0.2208 19019TIP3 H113631 4.078 6.124 0.902 -0.6104 0.0060 0.3777 19019TIP3 H213632 4.167 6.065 1.009 1.3907 0.1589 -1.1548 19020TIP3 OH213633 6.909 10.240 12.900 0.3648 -0.1363 -0.1667 19020TIP3 H113634 6.840 10.225 12.835 0.4539 0.4952 -0.4222 19020TIP3 H213635 6.952 10.155 12.909 0.8562 -0.0626 -1.5409 19021TIP3 OH213636 2.285 11.059 3.882 -1.0045 -0.0374 0.2544 19021TIP3 H113637 2.307 11.152 3.875 -1.3013 0.0634 0.6214 19021TIP3 H213638 2.219 11.045 3.814 -0.7425 -0.0477 0.0009 19022TIP3 OH213639 2.778 6.521 0.981 -0.3637 0.4059 -0.4065 19022TIP3 H113640 2.773 6.442 1.035 -1.6022 0.2248 -0.7560 19022TIP3 H213641 2.870 6.526 0.954 -0.0826 -0.4092 0.3553 19023TIP3 OH213642 3.183 8.372 10.059 -0.2080 -0.4890 -0.2044 19023TIP3 H113643 3.227 8.362 9.975 1.3253 -2.9558 0.7869 19023TIP3 H213644 3.250 8.409 10.117 -0.1672 -1.9208 0.7053 19024TIP3 OH213645 3.883 7.728 0.019 0.0370 0.0952 -0.3338 19024TIP3 H113646 3.795 7.700 0.046 0.1850 -0.1836 -0.1326 19024TIP3 H213647 3.933 7.729 0.101 -0.3423 2.4272 -0.0719 19025TIP3 OH213648 2.347 9.478 12.528 -0.4100 0.3458 -0.2044 19025TIP3 H113649 2.425 9.460 12.476 -0.1580 -0.6901 0.5108 19025TIP3 H213650 2.329 9.571 12.512 1.7987 0.9955 0.7115 19026TIP3 OH213651 10.686 7.087 2.415 -0.5658 -0.5909 -0.0653 19026TIP3 H113652 10.606 7.122 2.454 0.4036 1.3001 0.3098 19026TIP3 H213653 10.729 7.040 2.487 0.1694 1.0737 0.6260 19027TIP3 OH213654 10.476 2.462 10.840 -0.1776 0.6155 -0.5526 19027TIP3 H113655 10.513 2.547 10.865 -0.2293 0.6140 -0.4681 19027TIP3 H213656 10.395 2.485 10.794 -0.0028 0.6223 -0.8547 19028TIP3 OH213657 4.729 2.266 12.133 0.1709 0.6305 0.9901 19028TIP3 H113658 4.774 2.333 12.186 0.1804 0.6782 0.9214 19028TIP3 H213659 4.779 2.186 12.149 -0.0238 0.5728 1.3137 19029TIP3 OH213660 1.715 9.100 9.897 0.0168 0.3149 0.5790 19029TIP3 H113661 1.664 9.166 9.849 -1.1292 -0.4364 0.7208 19029TIP3 H213662 1.789 9.081 9.840 -1.8412 -1.3311 -1.4876 19030TIP3 OH213663 8.695 0.834 3.181 -0.7690 -0.0537 0.1095 19030TIP3 H113664 8.713 0.904 3.119 -1.6289 1.7073 1.7315 19030TIP3 H213665 8.603 0.810 3.164 0.1215 -2.4708 -1.9332 19031TIP3 OH213666 2.896 3.064 4.467 0.0807 -0.1142 0.2922 19031TIP3 H113667 2.824 3.064 4.530 1.4356 -0.0952 1.8967 19031TIP3 H213668 2.892 2.977 4.426 -0.6884 -0.1957 0.5369 19032TIP3 OH213669 4.545 8.396 2.456 -0.3788 0.2344 -0.4197 19032TIP3 H113670 4.590 8.460 2.401 0.9888 0.3312 0.7552 19032TIP3 H213671 4.599 8.318 2.452 0.2234 0.5011 1.3834 19033TIP3 OH213672 3.939 8.203 3.036 0.0099 0.2524 0.2608 19033TIP3 H113673 3.850 8.224 3.007 -0.2362 -2.4227 -1.2552 19033TIP3 H213674 3.994 8.227 2.961 0.0235 -1.7233 -0.4160 19034TIP3 OH213675 1.428 4.519 1.694 -0.3698 -0.5295 -0.1612 19034TIP3 H113676 1.445 4.514 1.600 1.0543 -0.3667 0.0540 19034TIP3 H213677 1.489 4.585 1.726 -0.6967 -0.7203 0.9077 19035TIP3 OH213678 5.523 0.791 3.088 -0.0536 0.2093 -0.2531 19035TIP3 H113679 5.524 0.696 3.085 0.2822 0.1672 0.6880 19035TIP3 H213680 5.589 0.813 3.155 0.4734 1.1238 -1.0464 19036TIP3 OH213681 0.917 9.820 2.234 0.3018 0.3918 -0.1617 19036TIP3 H113682 0.824 9.830 2.211 -0.4394 -2.9040 0.8715 19036TIP3 H213683 0.940 9.733 2.202 2.3465 0.1709 1.7062 19037TIP3 OH213684 1.873 2.889 3.631 0.1426 0.0666 -0.9365 19037TIP3 H113685 1.843 2.870 3.720 -0.4227 0.3752 -1.0586 19037TIP3 H213686 1.839 2.816 3.579 0.0171 0.1640 -0.9911 19038TIP3 OH213687 5.017 10.692 0.448 0.0617 -0.0075 0.0084 19038TIP3 H113688 5.078 10.749 0.401 0.3740 -1.0275 -0.8745 19038TIP3 H213689 5.008 10.615 0.392 0.6139 -1.3912 1.7220 19039TIP3 OH213690 7.060 2.085 9.611 -0.0354 0.3921 0.0283 19039TIP3 H113691 7.051 2.046 9.524 1.8785 -0.2181 0.0612 19039TIP3 H213692 7.095 2.015 9.665 2.5360 1.7818 0.3254 19040TIP3 OH213693 2.801 5.844 1.890 0.3226 0.4310 -0.1727 19040TIP3 H113694 2.825 5.911 1.953 -1.0776 2.5091 -1.7167 19040TIP3 H213695 2.882 5.824 1.843 1.5024 -1.5147 2.4432 19041TIP3 OH213696 9.802 6.111 0.993 0.4720 -0.4996 -0.1294 19041TIP3 H113697 9.712 6.110 1.026 0.7974 1.3311 0.9384 19041TIP3 H213698 9.856 6.116 1.072 1.4565 -0.2427 -0.8000 19042TIP3 OH213699 4.174 4.668 11.683 -0.6762 0.1777 -0.2529 19042TIP3 H113700 4.216 4.610 11.746 -0.2183 0.0984 -0.6276 19042TIP3 H213701 4.147 4.744 11.734 0.8540 0.7012 -0.1833 19043TIP3 OH213702 1.322 10.938 1.191 0.3363 0.5769 0.2207 19043TIP3 H113703 1.287 11.023 1.165 -2.3468 -0.5744 -0.2884 19043TIP3 H213704 1.313 10.937 1.286 2.3140 1.5704 0.4782 19044TIP3 OH213705 8.721 3.514 4.687 -0.3818 -0.0179 0.3163 19044TIP3 H113706 8.757 3.542 4.603 -2.4144 0.4262 -0.4881 19044TIP3 H213707 8.778 3.443 4.716 -0.1561 -0.8275 -1.9212 19045TIP3 OH213708 2.398 5.010 11.537 -0.4976 -0.3064 -0.3726 19045TIP3 H113709 2.351 4.945 11.486 -0.1793 -0.7960 -0.0543 19045TIP3 H213710 2.372 4.993 11.628 -0.8683 0.3949 -0.3423 19046TIP3 OH213711 6.094 2.464 1.453 -0.1940 -0.7174 -0.1120 19046TIP3 H113712 6.101 2.559 1.444 1.0589 -0.7600 0.2222 19046TIP3 H213713 6.037 2.437 1.381 1.3241 0.0290 -1.6462 19047TIP3 OH213714 4.361 2.909 4.456 0.2368 0.3066 -0.2580 19047TIP3 H113715 4.371 2.999 4.425 1.3168 0.0063 -0.8650 19047TIP3 H213716 4.427 2.900 4.525 -0.3532 0.1849 0.2972 19048TIP3 OH213717 0.981 5.919 10.533 -0.0903 0.7040 -0.1347 19048TIP3 H113718 1.019 5.976 10.466 -1.6946 1.4714 -0.4539 19048TIP3 H213719 0.990 5.830 10.497 3.2061 0.5511 0.7454 19049TIP3 OH213720 2.888 1.374 10.523 -0.2882 0.4400 -0.1576 19049TIP3 H113721 2.796 1.399 10.536 -0.9471 -1.7360 -0.2241 19049TIP3 H213722 2.929 1.452 10.486 -1.5781 2.2150 1.8876 19050TIP3 OH213723 4.483 10.801 10.210 -0.4372 -0.0194 0.6927 19050TIP3 H113724 4.442 10.738 10.151 1.4950 0.1103 -0.8899 19050TIP3 H213725 4.563 10.827 10.165 0.8818 0.4980 3.1809 19051TIP3 OH213726 6.340 4.273 1.835 -0.3744 0.2705 0.1378 19051TIP3 H113727 6.293 4.296 1.755 -0.5460 -2.0520 -0.4838 19051TIP3 H213728 6.404 4.208 1.809 -1.6559 -1.9559 2.0980 19052TIP3 OH213729 7.019 3.028 3.635 -0.7458 0.1304 -0.0441 19052TIP3 H113730 7.095 3.032 3.694 -1.4615 -0.0373 0.9222 19052TIP3 H213731 6.947 2.999 3.691 -1.3989 -0.3051 -1.0792 19053TIP3 OH213732 11.063 2.956 4.146 0.1727 -0.3092 -0.2530 19053TIP3 H113733 11.044 3.005 4.226 1.2384 -1.8207 0.9753 19053TIP3 H213734 11.024 2.870 4.160 -0.4697 -0.3089 -1.7983 19054TIP3 OH213735 4.757 3.832 0.292 0.0482 -0.2339 -0.3503 19054TIP3 H113736 4.830 3.858 0.235 -0.0325 0.0680 -0.3167 19054TIP3 H213737 4.700 3.781 0.235 0.0307 -0.0390 -0.5108 19055TIP3 OH213738 1.778 0.405 0.797 -0.0293 0.2681 0.5375 19055TIP3 H113739 1.831 0.328 0.779 2.5650 1.3445 2.8977 19055TIP3 H213740 1.690 0.382 0.766 1.5508 -1.8935 -2.8896 19056TIP3 OH213741 9.897 0.626 1.533 0.1922 -0.1844 -0.3680 19056TIP3 H113742 9.805 0.622 1.559 0.1865 0.2708 -0.3276 19056TIP3 H213743 9.944 0.583 1.605 -0.0160 -0.7022 -0.5353 19057TIP3 OH213744 11.262 0.346 9.073 -0.3391 0.5638 0.1527 19057TIP3 H113745 11.289 0.326 9.162 0.6671 0.6925 -0.1148 19057TIP3 H213746 11.206 0.273 9.047 1.6895 -0.9803 -0.1228 19058TIP3 OH213747 1.273 8.884 11.694 0.0025 -0.3274 0.3939 19058TIP3 H113748 1.243 8.831 11.769 0.4581 -2.2770 -0.7238 19058TIP3 H213749 1.231 8.969 11.707 -2.7517 -1.6572 1.0461 19059TIP3 OH213750 3.826 7.040 3.580 0.5825 -0.1035 0.0921 19059TIP3 H113751 3.824 7.132 3.607 -1.3030 -0.4089 1.1539 19059TIP3 H213752 3.912 7.029 3.539 -0.0617 2.7524 -2.3712 19060TIP3 OH213753 11.480 0.935 11.501 -0.3738 0.2457 -0.4883 19060TIP3 H113754 11.550 0.985 11.544 1.4181 -0.5489 -2.3001 19060TIP3 H213755 11.423 1.003 11.463 0.3398 0.9240 -0.3779 19061TIP3 OH213756 4.710 0.536 3.763 -0.5592 0.5707 -0.2409 19061TIP3 H113757 4.746 0.469 3.705 0.4097 -0.8517 1.8891 19061TIP3 H213758 4.771 0.540 3.836 -3.5236 -0.3868 2.5245 19062TIP3 OH213759 2.825 2.532 0.759 0.1082 0.1524 -0.3070 19062TIP3 H113760 2.913 2.559 0.730 0.6950 0.2258 1.4395 19062TIP3 H213761 2.806 2.590 0.833 -0.8681 -0.7395 0.1489 19063TIP3 OH213762 3.058 9.660 9.510 0.2472 -0.0165 -0.6815 19063TIP3 H113763 3.068 9.731 9.574 0.7192 1.4475 -2.3171 19063TIP3 H213764 3.025 9.586 9.562 3.0472 0.2437 1.7983 19064TIP3 OH213765 4.270 6.600 2.031 -0.5505 0.4077 0.6839 19064TIP3 H113766 4.192 6.548 2.012 -0.5697 1.2115 -1.6636 19064TIP3 H213767 4.243 6.691 2.015 0.3371 0.8840 1.7503 19065TIP3 OH213768 7.028 2.593 9.636 0.0469 0.0453 -0.1794 19065TIP3 H113769 6.993 2.630 9.717 -2.2648 0.0058 -1.0650 19065TIP3 H213770 7.075 2.515 9.663 2.7274 2.0459 1.4692 19066TIP3 OH213771 6.764 8.444 1.973 0.3142 0.3755 0.1723 19066TIP3 H113772 6.773 8.456 2.068 0.0405 -3.2332 0.8196 19066TIP3 H213773 6.848 8.409 1.945 -0.2411 -0.4694 -0.4946 19067TIP3 OH213774 3.477 7.480 3.314 -0.1450 0.1078 -0.2032 19067TIP3 H113775 3.382 7.484 3.303 -0.1379 0.7818 -0.1056 19067TIP3 H213776 3.507 7.425 3.242 -0.6742 -0.7613 0.2195 19068TIP3 OH213777 2.525 11.411 11.311 -0.0789 -0.2533 -0.1997 19068TIP3 H113778 2.580 11.458 11.249 0.9467 1.0789 1.6367 19068TIP3 H213779 2.579 11.338 11.342 0.0324 0.0434 0.3224 19069TIP3 OH213780 6.743 7.923 1.089 -0.2120 0.4595 0.2761 19069TIP3 H113781 6.818 7.976 1.062 0.0694 -0.2182 -0.2707 19069TIP3 H213782 6.774 7.833 1.086 -0.8856 0.2106 0.5886 19070TIP3 OH213783 5.025 11.538 12.963 0.1223 -0.3980 0.4750 19070TIP3 H113784 4.958 11.555 12.897 -1.5614 -2.4970 1.5210 19070TIP3 H213785 5.108 11.553 12.918 -0.9711 -1.1706 -1.9410 19071TIP3 OH213786 5.579 9.299 9.831 0.0505 -0.0655 0.3588 19071TIP3 H113787 5.580 9.208 9.861 -0.7010 -0.0361 0.4914 19071TIP3 H213788 5.501 9.337 9.871 -0.7036 0.1166 -1.2276 19072TIP3 OH213789 11.229 1.893 12.254 0.7014 0.5678 -0.2715 19072TIP3 H113790 11.269 1.969 12.296 0.7040 0.1394 0.5206 19072TIP3 H213791 11.175 1.930 12.184 1.3184 1.2426 -0.4067 19073TIP3 OH213792 8.400 0.942 10.713 -0.6295 0.3694 0.4253 19073TIP3 H113793 8.489 0.979 10.718 -0.5437 0.1248 0.7190 19073TIP3 H213794 8.385 0.904 10.799 -0.8263 -0.0348 0.2142 19074TIP3 OH213795 0.113 0.298 0.750 0.6242 -0.6798 -0.3106 19074TIP3 H113796 0.071 0.376 0.788 -0.6586 -0.3797 -2.2022 19074TIP3 H213797 0.187 0.333 0.700 0.8651 -0.8185 -0.0500 19075TIP3 OH213798 11.469 2.110 11.312 0.4788 -0.0845 -0.1018 19075TIP3 H113799 11.446 2.136 11.401 -0.8101 -1.4658 0.0136 19075TIP3 H213800 11.562 2.130 11.304 0.8838 -0.9158 1.9149 19076TIP3 OH213801 4.226 10.392 1.954 -0.3106 0.1728 0.2030 19076TIP3 H113802 4.294 10.384 1.887 -1.9020 -0.5841 -1.4109 19076TIP3 H213803 4.223 10.486 1.974 1.6262 0.1373 0.8134 19077TIP3 OH213804 10.948 5.651 11.502 -0.3865 -0.4144 0.5949 19077TIP3 H113805 10.957 5.724 11.563 -1.1016 0.1959 -0.0062 19077TIP3 H213806 10.919 5.577 11.556 0.8745 -0.4283 1.3027 19078TIP3 OH213807 1.395 8.120 13.046 0.5352 0.8444 0.3676 19078TIP3 H113808 1.449 8.095 12.970 -1.1326 1.0007 -0.9391 19078TIP3 H213809 1.419 8.056 13.113 1.2987 0.0052 -0.6450 19079TIP3 OH213810 3.834 2.302 9.488 -0.3589 0.3819 0.0403 19079TIP3 H113811 3.785 2.383 9.471 -1.0818 -0.4496 -2.2186 19079TIP3 H213812 3.867 2.312 9.577 -0.8690 2.9286 0.0137 19080TIP3 OH213813 7.494 2.629 3.304 0.5816 -0.5522 -0.4358 19080TIP3 H113814 7.409 2.591 3.327 0.7542 -2.0024 -1.9793 19080TIP3 H213815 7.556 2.585 3.362 0.2999 0.8266 1.0047 19081TIP3 OH213816 8.761 9.881 10.455 -0.8665 0.0570 0.5923 19081TIP3 H113817 8.769 9.973 10.477 1.3462 -0.3987 1.9729 19081TIP3 H213818 8.847 9.857 10.420 -2.0417 -1.0165 -1.8111 19082TIP3 OH213819 2.559 7.001 4.667 0.0370 0.3427 0.6007 19082TIP3 H113820 2.548 6.969 4.578 -0.8987 2.1724 -0.0013 19082TIP3 H213821 2.473 7.034 4.692 0.6782 1.4177 1.5215 19083TIP3 OH213822 8.834 8.738 1.266 0.7198 -1.0604 0.3769 19083TIP3 H113823 8.863 8.650 1.290 0.8786 -1.2562 -0.5274 19083TIP3 H213824 8.765 8.758 1.330 -1.3287 -2.9784 -1.0730 19084TIP3 OH213825 6.092 1.267 3.267 0.3228 0.1955 0.8391 19084TIP3 H113826 6.012 1.303 3.307 0.8364 1.3189 0.8874 19084TIP3 H213827 6.150 1.251 3.341 1.0091 1.6063 0.6322 19085TIP3 OH213828 7.027 0.399 4.162 0.4910 0.3866 0.4924 19085TIP3 H113829 7.074 0.345 4.226 2.0346 -0.7293 -1.4697 19085TIP3 H213830 7.093 0.421 4.097 -0.9384 1.8160 -0.5288 19086TIP3 OH213831 2.793 6.663 9.526 0.2922 0.1652 0.7597 19086TIP3 H113832 2.721 6.721 9.498 0.3094 -0.2721 -0.2176 19086TIP3 H213833 2.851 6.660 9.451 -0.1671 -1.8542 0.4377 19087TIP3 OH213834 2.536 1.833 8.580 0.2015 -0.0967 -0.2964 19087TIP3 H113835 2.448 1.864 8.600 -0.1752 -0.8941 -0.7050 19087TIP3 H213836 2.555 1.868 8.493 -0.0484 -0.6402 -0.5694 19088TIP3 OH213837 6.042 5.161 3.262 -0.2386 -0.1387 -0.6267 19088TIP3 H113838 6.090 5.210 3.195 -0.1101 -0.2822 -0.6402 19088TIP3 H213839 5.969 5.121 3.213 1.1821 -2.2319 -1.2085 19089TIP3 OH213840 5.513 2.221 4.984 0.1863 0.0389 0.2453 19089TIP3 H113841 5.490 2.148 5.043 0.3804 -1.5569 -1.5619 19089TIP3 H213842 5.444 2.221 4.918 1.3630 0.0474 -1.0214 19090TIP3 OH213843 6.150 1.203 12.004 -0.0819 0.1013 0.4034 19090TIP3 H113844 6.130 1.233 12.092 1.4015 1.4934 0.3189 19090TIP3 H213845 6.246 1.194 12.002 -0.0391 0.4785 -1.1608 19091TIP3 OH213846 10.980 9.174 11.428 -0.2439 -0.0981 0.2129 19091TIP3 H113847 10.997 9.194 11.520 -1.7115 1.2474 0.2348 19091TIP3 H213848 10.885 9.159 11.424 0.0128 -1.7348 -0.8244 19092TIP3 OH213849 1.695 6.191 11.677 0.3936 0.5921 0.4440 19092TIP3 H113850 1.607 6.167 11.706 0.6859 -0.9471 0.1671 19092TIP3 H213851 1.702 6.155 11.588 0.5614 2.5993 -0.4207 19093TIP3 OH213852 7.511 7.200 2.486 -0.2691 0.3297 0.1166 19093TIP3 H113853 7.430 7.211 2.437 -0.8092 0.9731 1.1260 19093TIP3 H213854 7.580 7.214 2.421 -0.8975 -2.1101 -1.2015 19094TIP3 OH213855 2.909 9.797 1.330 0.0056 0.5752 0.2899 19094TIP3 H113856 2.870 9.881 1.305 -0.4986 0.2174 -0.1476 19094TIP3 H213857 2.976 9.820 1.394 -1.4997 1.1349 1.7305 19095TIP3 OH213858 4.176 7.007 3.940 0.3529 0.0824 -0.0102 19095TIP3 H113859 4.095 6.960 3.920 0.0242 0.7991 -0.3855 19095TIP3 H213860 4.218 7.020 3.855 2.1726 -2.5383 0.3686 19096TIP3 OH213861 7.967 11.121 8.245 0.1250 0.0389 0.5214 19096TIP3 H113862 7.974 11.126 8.149 -0.6875 2.0277 0.5109 19096TIP3 H213863 7.907 11.192 8.268 0.8998 0.0937 2.5794 19097TIP3 OH213864 7.273 3.398 13.152 0.3578 -0.5361 -0.0338 19097TIP3 H113865 7.247 3.386 13.060 -1.0599 0.5582 0.1810 19097TIP3 H213866 7.342 3.465 13.148 0.3026 -0.4917 -0.3096 19098TIP3 OH213867 6.976 3.965 12.090 0.2264 0.4704 -0.1338 19098TIP3 H113868 7.012 3.909 12.021 -0.3227 -1.0629 0.7721 19098TIP3 H213869 7.051 3.989 12.144 0.2056 -1.2286 0.7139 19099TIP3 OH213870 6.704 10.534 9.194 -0.1359 -0.2428 -0.1103 19099TIP3 H113871 6.619 10.577 9.207 -0.3071 -0.4556 -0.5173 19099TIP3 H213872 6.732 10.563 9.107 0.8943 0.9921 0.5881 19100TIP3 OH213873 4.533 5.040 3.182 0.5329 -0.2348 -0.0180 19100TIP3 H113874 4.624 5.015 3.163 1.1158 0.7899 1.2710 19100TIP3 H213875 4.495 5.060 3.096 1.5760 -0.5027 -0.5589 19101TIP3 OH213876 8.096 8.901 9.367 0.1892 -0.0452 -0.6896 19101TIP3 H113877 8.049 8.923 9.287 -0.4537 -1.3550 -0.6995 19101TIP3 H213878 8.038 8.928 9.438 1.4058 2.5550 -0.5662 19102TIP3 OH213879 3.546 4.704 3.255 0.2693 0.4369 -0.3288 19102TIP3 H113880 3.564 4.652 3.334 1.6748 0.3405 -0.6916 19102TIP3 H213881 3.609 4.776 3.259 0.9731 -0.0647 -1.8121 19103TIP3 OH213882 3.148 4.230 2.738 -0.3939 -0.1737 0.2452 19103TIP3 H113883 3.071 4.280 2.763 -0.2285 -0.2321 0.8901 19103TIP3 H213884 3.114 4.145 2.709 -0.6948 0.3769 -1.0887 19104TIP3 OH213885 5.688 5.093 9.170 0.4357 -0.0560 0.1398 19104TIP3 H113886 5.722 5.053 9.250 1.5192 -0.5885 -0.5544 19104TIP3 H213887 5.760 5.084 9.107 -0.6001 -0.1770 -1.0601 19105TIP3 OH213888 11.011 0.092 0.535 0.2850 0.4349 -0.0789 19105TIP3 H113889 11.098 0.095 0.576 -0.1409 -0.7166 0.9587 19105TIP3 H213890 11.021 0.030 0.463 0.2683 0.1332 0.1778 19106TIP3 OH213891 11.121 2.397 11.411 -0.2990 -0.3776 -0.4590 19106TIP3 H113892 11.149 2.312 11.379 0.4640 0.2166 -1.4392 19106TIP3 H213893 11.027 2.400 11.395 -0.4464 -1.2800 0.2010 19107TIP3 OH213894 1.346 11.320 11.092 0.3691 0.3814 -0.2116 19107TIP3 H113895 1.434 11.284 11.106 0.5166 0.8378 0.0456 19107TIP3 H213896 1.294 11.285 11.165 0.1089 -0.6016 -0.8419 19108TIP3 OH213897 10.264 6.368 2.080 -0.0425 0.5916 0.1448 19108TIP3 H113898 10.214 6.410 2.010 1.4939 2.0155 -0.1667 19108TIP3 H213899 10.329 6.314 2.035 1.2218 1.8360 0.4135 19109TIP3 OH213900 5.261 4.767 9.981 0.1053 0.2285 0.4163 19109TIP3 H113901 5.243 4.714 10.059 0.7983 -0.3252 0.2173 19109TIP3 H213902 5.223 4.852 10.000 2.3868 0.9044 2.4452 19110TIP3 OH213903 0.621 1.521 13.473 0.0310 -0.2169 0.0923 19110TIP3 H113904 0.550 1.585 13.465 0.1047 -0.2067 -0.5101 19110TIP3 H213905 0.694 1.559 13.424 0.5084 -0.1632 0.8321 19111TIP3 OH213906 10.531 6.682 13.264 -0.1441 0.2603 -0.5242 19111TIP3 H113907 10.471 6.681 13.189 -1.1948 -0.3330 0.2985 19111TIP3 H213908 10.616 6.660 13.227 -1.0866 -2.6940 -1.1955 19112TIP3 OH213909 0.523 3.523 9.290 -0.2464 -0.1634 -0.3209 19112TIP3 H113910 0.446 3.533 9.345 0.3304 1.4464 0.2810 19112TIP3 H213911 0.489 3.520 9.201 -1.0774 -0.8435 0.0120 19113TIP3 OH213912 4.645 3.341 4.539 0.2660 -0.5320 0.2017 19113TIP3 H113913 4.669 3.273 4.602 0.8831 -0.2534 0.2731 19113TIP3 H213914 4.576 3.391 4.583 0.4146 -0.5847 0.4975 19114TIP3 OH213915 1.826 6.602 11.871 -0.4891 -0.1664 0.1201 19114TIP3 H113916 1.845 6.553 11.791 -3.5944 -0.4082 -0.6173 19114TIP3 H213917 1.821 6.534 11.939 -2.1059 -0.6162 -0.3871 19115TIP3 OH213918 3.930 11.360 12.365 -0.1263 0.4709 -0.3560 19115TIP3 H113919 3.951 11.365 12.459 -1.4723 0.3376 -0.0228 19115TIP3 H213920 3.995 11.416 12.323 0.7124 0.2751 0.6174 19116TIP3 OH213921 7.126 6.766 12.235 0.3555 0.2579 0.6689 19116TIP3 H113922 7.085 6.813 12.162 0.2917 0.2825 0.7198 19116TIP3 H213923 7.053 6.723 12.279 0.7352 -2.6110 -1.2822 19117TIP3 OH213924 6.627 10.577 2.332 0.5415 -0.1590 0.6348 19117TIP3 H113925 6.685 10.652 2.340 0.4313 -0.1157 1.0351 19117TIP3 H213926 6.541 10.610 2.358 -0.2344 0.4578 -2.2964 19118TIP3 OH213927 9.684 6.578 1.266 -0.1695 0.2088 -0.2598 19118TIP3 H113928 9.684 6.666 1.228 -1.3185 -0.1055 -1.0542 19118TIP3 H213929 9.742 6.527 1.210 -0.1294 0.2725 -0.2758 19119TIP3 OH213930 10.235 2.444 3.554 1.0201 0.5303 0.4893 19119TIP3 H113931 10.217 2.457 3.647 -0.9805 -1.1807 0.3998 19119TIP3 H213932 10.322 2.405 3.551 0.8105 -0.0470 1.6965 19120TIP3 OH213933 3.280 9.324 13.354 0.3002 -0.1272 0.4371 19120TIP3 H113934 3.354 9.375 13.386 1.3064 -1.6935 0.7043 19120TIP3 H213935 3.292 9.237 13.392 -1.4074 -0.5632 0.0737 19121TIP3 OH213936 4.578 0.496 0.497 0.3751 0.5322 0.4117 19121TIP3 H113937 4.632 0.436 0.447 -0.0075 0.2020 0.3929 19121TIP3 H213938 4.638 0.567 0.521 0.6978 0.4125 -0.0207 19122TIP3 OH213939 0.108 0.620 0.460 -0.3409 0.1455 -0.7001 19122TIP3 H113940 0.057 0.692 0.496 0.6003 0.0493 0.9514 19122TIP3 H213941 0.190 0.661 0.431 0.1979 -0.2168 0.2483 19123TIP3 OH213942 9.828 10.225 12.669 0.2270 -0.3937 0.0184 19123TIP3 H113943 9.746 10.270 12.648 -0.2874 -1.4210 -0.2243 19123TIP3 H213944 9.852 10.181 12.588 1.2748 0.2559 -0.0471 19124TIP3 OH213945 7.506 2.397 10.722 0.4279 0.0004 0.6997 19124TIP3 H113946 7.583 2.434 10.766 0.4618 0.7019 0.0498 19124TIP3 H213947 7.488 2.457 10.650 0.1741 -0.9664 -0.0615 19125TIP3 OH213948 8.333 1.364 10.561 0.4661 0.1400 0.1764 19125TIP3 H113949 8.412 1.416 10.546 0.6589 -0.2099 -0.0282 19125TIP3 H213950 8.338 1.293 10.496 -0.3740 0.5200 -0.3058 19126TIP3 OH213951 2.676 4.097 0.182 -0.0181 -0.4762 -0.1768 19126TIP3 H113952 2.653 4.175 0.132 1.8635 0.0642 -0.2900 19126TIP3 H213953 2.727 4.043 0.121 -1.0986 -1.7043 -0.0305 19127TIP3 OH213954 7.375 1.681 11.885 -0.3286 -0.2299 -0.2381 19127TIP3 H113955 7.414 1.599 11.854 0.7068 0.1377 0.0365 19127TIP3 H213956 7.375 1.738 11.808 0.3167 -0.0069 -0.0790 19128TIP3 OH213957 8.057 1.832 11.080 0.7214 0.1691 0.4166 19128TIP3 H113958 8.043 1.751 11.128 1.9169 -0.5131 -0.3139 19128TIP3 H213959 7.990 1.832 11.012 0.6886 -0.1990 0.4460 19129TIP3 OH213960 6.592 4.547 1.290 -0.0993 -0.4013 -0.0756 19129TIP3 H113961 6.660 4.607 1.257 0.0727 -0.0324 0.9277 19129TIP3 H213962 6.541 4.524 1.212 -1.3235 2.4943 -0.2586 19130TIP3 OH213963 2.455 0.181 2.198 0.1223 -0.3913 0.5348 19130TIP3 H113964 2.462 0.201 2.104 1.1579 0.0770 0.7053 19130TIP3 H213965 2.381 0.121 2.203 -1.4424 1.3242 -0.3197 19131TIP3 OH213966 5.514 0.612 2.361 0.4208 0.3666 0.0873 19131TIP3 H113967 5.449 0.648 2.302 -1.1899 0.9828 2.1106 19131TIP3 H213968 5.594 0.605 2.308 -0.7986 1.2700 -1.9802 19132TIP3 OH213969 6.663 3.772 11.959 0.0373 0.4292 -0.1067 19132TIP3 H113970 6.684 3.864 11.975 2.1764 0.0261 -0.3719 19132TIP3 H213971 6.724 3.744 11.891 -0.9563 -1.0599 -0.4506 19133TIP3 OH213972 9.199 0.263 11.746 0.0479 0.4350 0.0183 19133TIP3 H113973 9.223 0.315 11.823 -1.4665 0.9987 0.1481 19133TIP3 H213974 9.108 0.287 11.729 -0.3169 -1.3005 -0.6471 19134TIP3 OH213975 5.960 10.570 0.389 0.1949 0.2503 0.3967 19134TIP3 H113976 5.890 10.594 0.328 -0.0561 -1.2493 0.0384 19134TIP3 H213977 5.928 10.597 0.475 -1.4344 -1.4851 0.4163 19135TIP3 OH213978 5.829 3.208 12.327 0.2180 -0.3457 0.1024 19135TIP3 H113979 5.855 3.258 12.250 1.9275 -1.0241 0.1832 19135TIP3 H213980 5.903 3.149 12.343 -0.7437 -1.2639 1.3734 19136TIP3 OH213981 11.550 11.589 1.349 0.1993 -0.3135 0.0949 19136TIP3 H113982 11.526 11.670 1.394 -1.8924 -0.5935 -0.4522 19136TIP3 H213983 11.532 11.520 1.413 1.9333 -0.4127 0.5448 19137TIP3 OH213984 10.383 2.917 3.253 -0.4289 -0.4271 -0.1874 19137TIP3 H113985 10.419 2.991 3.205 -0.5858 -0.1744 0.0749 19137TIP3 H213986 10.294 2.908 3.218 0.4066 -2.1348 -2.0617 19138TIP3 OH213987 0.927 0.788 4.086 -0.1995 0.5259 0.0867 19138TIP3 H113988 0.878 0.826 4.159 1.7802 1.8030 0.8489 19138TIP3 H213989 0.930 0.694 4.106 0.4348 0.8647 1.7743 19139TIP3 OH213990 6.761 3.754 12.943 0.6797 -0.0803 -0.3335 19139TIP3 H113991 6.732 3.663 12.939 0.1016 0.1446 -1.6397 19139TIP3 H213992 6.856 3.749 12.941 0.6404 -0.6318 -1.0398 19140TIP3 OH213993 6.688 1.159 11.102 0.1197 0.4034 -0.0996 19140TIP3 H113994 6.647 1.114 11.175 -0.1071 1.0238 0.1615 19140TIP3 H213995 6.624 1.224 11.074 0.4257 0.5437 -0.4881 19141TIP3 OH213996 7.689 6.491 2.335 -0.5911 -0.4019 0.3714 19141TIP3 H113997 7.630 6.418 2.351 1.1267 -1.4439 2.5762 19141TIP3 H213998 7.649 6.565 2.382 -0.6394 -0.8554 1.0609 19142TIP3 OH213999 0.423 1.846 9.391 0.2161 0.0892 -0.2764 19142TIP3 H114000 0.469 1.789 9.330 1.0003 -0.7484 1.0361 19142TIP3 H214001 0.492 1.900 9.431 0.0253 -0.6854 1.1924 19143TIP3 OH214002 8.071 4.764 11.299 -0.0707 0.0166 0.4984 19143TIP3 H114003 8.100 4.849 11.334 -0.5008 0.0960 0.6749 19143TIP3 H214004 7.985 4.751 11.339 0.4135 -0.9769 1.2564 19144TIP3 OH214005 1.850 4.029 10.736 -0.0555 0.3806 -0.5665 19144TIP3 H114006 1.755 4.013 10.730 -0.0023 -0.6547 0.8325 19144TIP3 H214007 1.874 3.996 10.822 1.6851 0.1497 -1.1069 19145TIP3 OH214008 3.471 2.346 9.202 0.0418 0.1126 -0.0741 19145TIP3 H114009 3.430 2.383 9.281 0.8962 1.1970 -0.1263 19145TIP3 H214010 3.410 2.367 9.132 -1.0180 -1.3697 0.3457 19146TIP3 OH214011 7.349 7.882 10.932 0.3698 -0.2205 -0.3691 19146TIP3 H114012 7.379 7.893 11.023 -0.9327 0.5303 -0.0041 19146TIP3 H214013 7.417 7.828 10.891 1.1708 -0.2650 0.9471 19147TIP3 OH214014 1.250 1.721 0.304 0.0394 -0.1472 0.2794 19147TIP3 H114015 1.318 1.670 0.348 -0.1432 0.8532 1.7979 19147TIP3 H214016 1.172 1.708 0.357 -0.1779 1.1426 0.3028 19148TIP3 OH214017 2.375 2.448 9.775 0.2985 -0.1987 0.6681 19148TIP3 H114018 2.443 2.386 9.803 -0.0301 -0.6684 0.4489 19148TIP3 H214019 2.389 2.526 9.828 0.8665 -0.3786 0.7864 19149TIP3 OH214020 0.201 8.334 13.562 0.0644 0.3260 -0.1396 19149TIP3 H114021 0.218 8.315 13.470 0.9280 3.2503 -0.7023 19149TIP3 H214022 0.238 8.421 13.575 -0.1149 0.0413 2.9806 19150TIP3 OH214023 6.512 5.591 9.083 -0.3467 -0.2336 -0.6410 19150TIP3 H114024 6.590 5.606 9.031 0.8660 0.8403 1.3540 19150TIP3 H214025 6.446 5.649 9.043 -0.2415 -1.3062 -2.4640 19151TIP3 OH214026 5.076 0.537 2.351 -0.0753 0.8376 0.2252 19151TIP3 H114027 4.990 0.498 2.366 0.4585 -0.0931 0.9993 19151TIP3 H214028 5.075 0.561 2.258 -1.5790 1.9278 0.4946 19152TIP3 OH214029 9.704 0.766 13.136 0.1418 0.2378 0.1068 19152TIP3 H114030 9.776 0.827 13.149 -1.1779 1.6052 1.5971 19152TIP3 H214031 9.740 0.681 13.161 1.5221 0.6869 -0.2580 19153TIP3 OH214032 8.149 3.363 10.559 0.1092 -0.1820 0.1924 19153TIP3 H114033 8.156 3.281 10.510 -0.3814 0.9226 -1.8643 19153TIP3 H214034 8.229 3.368 10.610 0.3420 -1.7328 0.0078 19154TIP3 OH214035 1.945 2.991 1.232 0.1470 -0.2788 -0.2399 19154TIP3 H114036 1.965 3.024 1.145 -0.1291 -0.0619 -0.2238 19154TIP3 H214037 2.030 2.968 1.270 0.1471 -2.4096 -1.3593 19155TIP3 OH214038 7.055 10.636 9.118 0.2116 0.1805 0.4646 19155TIP3 H114039 7.090 10.674 9.037 -1.3433 1.0550 0.1712 19155TIP3 H214040 7.020 10.711 9.166 0.0269 -0.4872 1.3871 19156TIP3 OH214041 3.916 3.064 4.192 -0.1763 -0.2895 0.3347 19156TIP3 H114042 3.908 3.117 4.113 -0.6090 -0.3067 0.3656 19156TIP3 H214043 3.982 3.110 4.245 0.0714 -0.2449 -0.0033 19157TIP3 OH214044 11.283 7.258 11.880 0.1911 -0.5439 0.2120 19157TIP3 H114045 11.222 7.239 11.951 0.1356 -2.4487 -0.2748 19157TIP3 H214046 11.369 7.234 11.916 0.1469 -1.6329 -0.3633 19158TIP3 OH214047 8.211 10.306 2.721 0.3046 0.2680 -0.0557 19158TIP3 H114048 8.220 10.401 2.718 1.8408 0.1318 -2.2055 19158TIP3 H214049 8.301 10.273 2.712 -0.2494 -1.3936 0.1261 19159TIP3 OH214050 10.838 1.897 0.351 0.4385 -0.0010 0.2317 19159TIP3 H114051 10.775 1.947 0.299 -1.7754 -1.5856 1.2539 19159TIP3 H214052 10.818 1.919 0.441 -0.9858 -3.0133 0.7577 19160TIP3 OH214053 2.473 4.850 2.591 -0.0941 0.2228 0.3858 19160TIP3 H114054 2.512 4.763 2.578 0.7576 0.7168 -0.5178 19160TIP3 H214055 2.433 4.871 2.507 -0.2002 0.7612 0.5665 19161TIP3 OH214056 6.486 9.675 4.235 0.0352 0.3157 0.4042 19161TIP3 H114057 6.482 9.687 4.140 0.0507 -1.0987 0.2134 19161TIP3 H214058 6.395 9.673 4.263 0.0215 0.0413 0.3339 19162TIP3 OH214059 3.782 3.651 13.499 0.0982 0.3408 -0.2042 19162TIP3 H114060 3.756 3.607 13.418 -2.5095 -0.3442 0.8924 19162TIP3 H214061 3.824 3.582 13.551 -1.9009 -0.3567 0.5829 19163TIP3 OH214062 7.134 6.216 10.089 0.2229 0.0491 0.5716 19163TIP3 H114063 7.200 6.216 10.159 0.4801 -0.0772 0.3284 19163TIP3 H214064 7.171 6.271 10.021 -0.1530 0.4022 0.6442 19164TIP3 OH214065 1.264 11.093 13.008 0.8282 0.7866 0.2878 19164TIP3 H114066 1.329 11.153 12.974 2.1893 -0.3033 0.8526 19164TIP3 H214067 1.270 11.016 12.951 -2.2718 1.8065 -1.6860 19165TIP3 OH214068 10.151 8.138 0.565 0.2826 0.1125 0.0169 19165TIP3 H114069 10.074 8.191 0.543 -0.3406 -0.6552 0.3184 19165TIP3 H214070 10.150 8.067 0.501 0.1119 -0.5092 0.6967 19166TIP3 OH214071 9.355 4.900 11.913 1.4772 0.4193 0.0721 19166TIP3 H114072 9.261 4.914 11.902 1.8635 2.8481 -0.6998 19166TIP3 H214073 9.372 4.816 11.871 -0.0031 1.0141 -1.8260 19167TIP3 OH214074 9.058 6.234 13.416 0.1205 0.3692 -0.1997 19167TIP3 H114075 8.977 6.238 13.364 0.1015 1.3360 -0.1113 19167TIP3 H214076 9.105 6.314 13.393 1.6921 -0.8071 -1.2409 19168TIP3 OH214077 3.521 5.587 4.718 0.2021 -0.1310 0.0713 19168TIP3 H114078 3.547 5.553 4.804 -0.8795 0.7583 0.7911 19168TIP3 H214079 3.427 5.605 4.728 0.0152 -0.2245 -1.3836 19169TIP3 OH214080 9.394 5.351 9.155 0.6609 0.2073 -0.0196 19169TIP3 H114081 9.426 5.375 9.242 1.7873 1.4124 -0.7334 19169TIP3 H214082 9.368 5.435 9.115 2.4295 0.0257 -1.7077 19170TIP3 OH214083 2.195 7.955 10.579 -0.1391 0.1034 0.1097 19170TIP3 H114084 2.138 7.887 10.542 1.7770 0.1832 -3.3560 19170TIP3 H214085 2.184 8.030 10.521 1.3452 1.0952 1.0430 19171TIP3 OH214086 11.367 5.408 1.923 0.5070 -0.1656 -0.4501 19171TIP3 H114087 11.278 5.405 1.888 0.5879 1.2440 -0.8474 19171TIP3 H214088 11.376 5.328 1.974 -1.4655 0.3025 0.7278 19172TIP3 OH214089 3.143 1.308 9.350 0.1589 -0.3268 -0.0568 19172TIP3 H114090 3.120 1.219 9.325 -1.1331 -0.2584 0.8357 19172TIP3 H214091 3.239 1.306 9.358 0.3886 -1.0076 -2.3168 19173TIP3 OH214092 6.242 10.320 10.799 -0.1736 0.1675 0.3541 19173TIP3 H114093 6.289 10.337 10.880 -1.3552 -1.4498 1.4647 19173TIP3 H214094 6.310 10.300 10.735 0.7411 -0.5070 1.4900 19174TIP3 OH214095 10.506 8.255 0.511 -0.0484 -0.1422 0.2699 19174TIP3 H114096 10.417 8.287 0.497 -0.3048 -1.2637 -0.8338 19174TIP3 H214097 10.562 8.328 0.483 -0.5845 0.6946 1.2854 19175TIP3 OH214098 4.978 0.141 3.717 0.0715 0.0342 0.2600 19175TIP3 H114099 4.959 0.063 3.769 1.5394 -0.3441 0.2755 19175TIP3 H214100 5.019 0.201 3.779 0.9946 -0.0699 -0.2313 19176TIP3 OH214101 4.416 11.453 9.842 0.0606 -0.0953 -0.0791 19176TIP3 H114102 4.432 11.362 9.816 -1.8372 -0.2206 -0.9735 19176TIP3 H214103 4.488 11.473 9.901 1.0842 -1.8539 -0.6233 19177TIP3 OH214104 0.761 1.191 13.511 0.0690 -0.0100 0.0177 19177TIP3 H114105 0.791 1.192 13.420 -0.3088 -3.2605 -0.2603 19177TIP3 H214106 0.709 1.111 13.518 -0.9352 0.7841 2.8210 19178TIP3 OH214107 0.669 4.596 13.292 0.6583 -0.0395 0.2821 19178TIP3 H114108 0.588 4.591 13.240 -0.2952 -0.4659 1.7466 19178TIP3 H214109 0.727 4.531 13.252 -0.6463 -1.5205 0.6814 19179TIP3 OH214110 6.739 7.680 1.793 0.0342 0.0901 -1.0491 19179TIP3 H114111 6.803 7.642 1.733 -0.0342 -0.8763 -0.5188 19179TIP3 H214112 6.657 7.680 1.743 -0.3442 -2.0220 -0.5223 19180TIP3 OH214113 11.443 11.283 0.760 0.7606 -0.3690 0.0558 19180TIP3 H114114 11.455 11.312 0.851 -0.0167 -0.8565 0.3291 19180TIP3 H214115 11.493 11.346 0.708 -0.6718 1.3555 0.6338 19181TIP3 OH214116 3.534 11.430 4.321 -0.0122 0.3399 -0.0453 19181TIP3 H114117 3.539 11.377 4.242 1.1329 1.1327 -0.5481 19181TIP3 H214118 3.443 11.459 4.325 -0.5454 -1.2568 -0.0015 19182TIP3 OH214119 9.442 8.907 12.440 -0.2265 0.0151 0.3491 19182TIP3 H114120 9.408 8.964 12.371 0.8340 1.9221 1.3286 19182TIP3 H214121 9.365 8.883 12.491 -1.0626 -1.6114 -1.5510 19183TIP3 OH214122 6.436 9.009 10.691 0.3209 -0.2695 0.1669 19183TIP3 H114123 6.519 9.018 10.736 -0.1660 -0.3960 1.1027 19183TIP3 H214124 6.381 9.079 10.725 0.7989 1.4459 -2.2758 19184TIP3 OH214125 2.784 8.130 1.668 -0.0385 0.1208 -0.0743 19184TIP3 H114126 2.783 8.206 1.610 1.6546 2.3588 2.5882 19184TIP3 H214127 2.752 8.163 1.752 -0.0797 -2.3465 0.9627 19185TIP3 OH214128 1.427 0.094 3.630 0.6606 0.1594 -0.0223 19185TIP3 H114129 1.429 0.189 3.640 1.0842 0.2736 -1.0460 19185TIP3 H214130 1.493 0.075 3.564 -0.5521 -0.6876 -1.0473 19186TIP3 OH214131 4.215 2.820 13.041 -0.0624 -0.2002 0.1741 19186TIP3 H114132 4.237 2.738 13.086 -0.5073 -0.6359 -0.3902 19186TIP3 H214133 4.298 2.866 13.035 0.3727 -1.0123 -0.2984 19187TIP3 OH214134 11.334 11.348 9.718 0.8972 0.5120 0.1490 19187TIP3 H114135 11.341 11.254 9.732 0.4352 0.5701 0.8050 19187TIP3 H214136 11.262 11.358 9.656 0.6353 0.4604 0.4435 19188TIP3 OH214137 10.355 4.138 10.831 0.1087 0.0725 0.9726 19188TIP3 H114138 10.268 4.099 10.828 0.1515 0.0398 -1.5254 19188TIP3 H214139 10.341 4.231 10.813 0.3844 0.6257 3.2471 19189TIP3 OH214140 5.544 0.511 0.482 0.6408 0.3739 0.2777 19189TIP3 H114141 5.578 0.422 0.474 0.2569 0.3372 -1.4511 19189TIP3 H214142 5.596 0.562 0.420 -0.1115 1.0499 0.1888 19190TIP3 OH214143 6.965 7.395 2.289 0.5378 0.1445 0.2546 19190TIP3 H114144 6.893 7.458 2.289 0.1820 -0.1347 -2.5185 19190TIP3 H214145 6.942 7.332 2.356 -1.3680 0.5468 0.0281 19191TIP3 OH214146 10.336 7.392 1.347 0.2714 0.7399 0.2687 19191TIP3 H114147 10.282 7.401 1.426 0.7328 1.3758 0.5157 19191TIP3 H214148 10.411 7.449 1.362 1.5021 -0.8157 0.3278 19192TIP3 OH214149 9.537 7.023 10.710 -0.0147 0.2766 -0.2289 19192TIP3 H114150 9.534 6.928 10.721 0.4629 0.3658 0.8198 19192TIP3 H214151 9.597 7.036 10.636 -1.0906 -0.2708 -1.2183 19193TIP3 OH214152 7.490 8.591 11.125 0.4011 0.3857 -0.1372 19193TIP3 H114153 7.399 8.612 11.105 0.4699 0.2939 -0.5399 19193TIP3 H214154 7.537 8.673 11.111 0.5303 0.1915 -0.8558 19194TIP3 OH214155 4.282 0.412 8.668 0.1414 -0.5656 -0.3889 19194TIP3 H114156 4.339 0.433 8.595 0.6873 0.0626 0.2099 19194TIP3 H214157 4.309 0.324 8.696 0.7580 -0.3125 -0.1718 19195TIP3 OH214158 3.592 10.575 1.718 -0.2818 0.1050 0.2195 19195TIP3 H114159 3.597 10.667 1.691 -2.3411 -0.0238 -0.8151 19195TIP3 H214160 3.499 10.559 1.732 -0.3644 -2.5444 -2.4176 19196TIP3 OH214161 5.284 0.691 9.805 -0.7385 0.4412 -0.2880 19196TIP3 H114162 5.342 0.662 9.876 -0.5348 0.8988 -0.2629 19196TIP3 H214163 5.336 0.756 9.757 -1.2162 0.8228 -0.2943 19197TIP3 OH214164 1.212 5.149 2.168 -0.6708 -0.4234 -0.2931 19197TIP3 H114165 1.237 5.101 2.248 0.3763 2.1926 1.0883 19197TIP3 H214166 1.268 5.113 2.100 -1.3876 -2.5351 0.1638 19198TIP3 OH214167 4.179 10.416 10.223 -0.7193 0.6945 0.1456 19198TIP3 H114168 4.238 10.491 10.213 -0.1544 0.3541 0.8401 19198TIP3 H214169 4.220 10.347 10.171 0.9949 -0.3754 2.7541 19199TIP3 OH214170 9.417 2.240 2.031 -0.0097 -0.2657 -0.3397 19199TIP3 H114171 9.347 2.217 1.969 -0.7349 0.5831 0.1507 19199TIP3 H214172 9.498 2.227 1.981 -0.5515 -0.2726 -1.2424 19200TIP3 OH214173 3.384 6.917 2.324 1.3805 -0.2573 -0.7229 19200TIP3 H114174 3.387 7.008 2.292 -0.1887 0.2579 0.4469 19200TIP3 H214175 3.472 6.900 2.357 1.7109 0.8393 -1.0058 19201TIP3 OH214176 1.513 3.090 12.390 0.5993 -0.6607 0.4112 19201TIP3 H114177 1.430 3.138 12.395 0.9790 0.6322 -3.1192 19201TIP3 H214178 1.504 3.022 12.457 -2.7086 0.2760 1.1424 19202TIP3 OH214179 11.453 7.993 2.544 -0.2214 0.1028 0.1672 19202TIP3 H114180 11.369 8.029 2.572 -1.3457 -1.4203 -1.0547 19202TIP3 H214181 11.431 7.907 2.507 2.0316 -0.8975 0.9675 19203TIP3 OH214182 1.544 7.446 2.604 0.3358 -0.0817 0.1137 19203TIP3 H114183 1.492 7.469 2.681 -3.4938 -1.9297 -1.6590 19203TIP3 H214184 1.509 7.501 2.534 1.0965 -1.0455 -1.0681 19204TIP3 OH214185 6.563 7.051 10.164 0.5458 -0.1399 -0.1322 19204TIP3 H114186 6.520 7.017 10.085 -1.5952 0.8255 0.5295 19204TIP3 H214187 6.504 7.119 10.195 2.5087 1.1235 1.0325 19205TIP3 OH214188 9.662 8.205 1.267 0.9447 -0.3785 -0.4053 19205TIP3 H114189 9.657 8.112 1.288 1.6947 -0.3586 -0.0996 19205TIP3 H214190 9.589 8.245 1.314 0.9661 -0.7275 -0.0736 19206TIP3 OH214191 9.497 2.915 0.125 0.4187 -0.2677 -0.2030 19206TIP3 H114192 9.557 2.962 0.183 -0.8342 -0.0653 0.9684 19206TIP3 H214193 9.478 2.833 0.171 -2.1071 0.7162 0.6802 19207TIP3 OH214194 6.366 1.569 1.499 0.0529 0.0032 -0.2679 19207TIP3 H114195 6.316 1.643 1.535 2.1386 1.2573 0.2352 19207TIP3 H214196 6.385 1.595 1.409 2.4520 1.0801 0.4738 19208TIP3 OH214197 7.564 9.927 2.651 -0.0326 0.8300 0.0372 19208TIP3 H114198 7.495 9.871 2.688 0.4114 1.9855 2.8732 19208TIP3 H214199 7.620 9.867 2.602 -1.1861 -0.6833 0.4966 19209TIP3 OH214200 9.758 0.782 11.834 0.2523 0.1636 -0.1605 19209TIP3 H114201 9.773 0.740 11.749 -0.3915 -0.7200 0.1490 19209TIP3 H214202 9.761 0.710 11.897 2.1833 0.9737 0.7796 19210TIP3 OH214203 7.067 5.838 4.709 -0.7339 -0.1166 -0.2304 19210TIP3 H114204 7.079 5.932 4.720 -0.8651 -0.2433 1.0888 19210TIP3 H214205 6.981 5.819 4.747 0.6715 -1.2494 2.7377 19211TIP3 OH214206 5.660 11.315 3.870 0.9130 0.1020 -0.6534 19211TIP3 H114207 5.628 11.388 3.818 0.3951 0.5145 0.2203 19211TIP3 H214208 5.755 11.316 3.857 0.9064 0.9185 -0.6616 19212TIP3 OH214209 7.835 1.698 9.691 -0.6579 0.7197 -0.5299 19212TIP3 H114210 7.864 1.708 9.601 -2.3720 0.0457 -1.1948 19212TIP3 H214211 7.814 1.787 9.720 -1.4636 0.7896 -1.3001 19213TIP3 OH214212 2.643 9.129 1.719 0.1714 0.1332 0.0828 19213TIP3 H114213 2.549 9.134 1.706 0.4416 -1.3071 -3.4240 19213TIP3 H214214 2.680 9.186 1.652 1.8147 -0.4070 0.4835 19214TIP3 OH214215 1.177 5.951 11.691 0.6200 -0.4732 0.6006 19214TIP3 H114216 1.220 5.867 11.681 2.3354 0.3737 0.4775 19214TIP3 H214217 1.237 6.002 11.746 -0.9748 0.2702 1.7292 19215TIP3 OH214218 6.897 7.451 11.840 -0.1907 -0.2527 0.7998 19215TIP3 H114219 6.858 7.538 11.830 0.8436 0.3792 1.8849 19215TIP3 H214220 6.880 7.407 11.757 0.0938 1.3320 -0.1440 19216TIP3 OH214221 4.407 8.631 13.326 0.7815 -0.0719 0.4322 19216TIP3 H114222 4.332 8.572 13.313 -0.6850 1.9920 -1.2589 19216TIP3 H214223 4.423 8.631 13.420 -0.7014 -1.3437 0.7141 19217TIP3 OH214224 3.938 1.150 9.583 -0.0110 0.0558 -0.6265 19217TIP3 H114225 3.999 1.216 9.549 -0.3704 0.5001 -0.4347 19217TIP3 H214226 3.990 1.099 9.645 0.0485 0.7708 -0.0615 19218TIP3 OH214227 3.336 11.288 12.716 0.0262 0.9266 -0.1834 19218TIP3 H114228 3.350 11.201 12.753 -0.0691 0.3419 -1.4758 19218TIP3 H214229 3.338 11.347 12.792 2.2157 0.0675 0.4883 19219TIP3 OH214230 8.730 5.735 13.179 -0.2530 -0.3078 0.1326 19219TIP3 H114231 8.812 5.748 13.132 -0.6514 -0.3525 -0.5793 19219TIP3 H214232 8.675 5.686 13.118 -1.3182 0.9411 0.0642 19220TIP3 OH214233 11.027 8.824 12.503 -0.3592 0.8295 -0.6979 19220TIP3 H114234 11.074 8.754 12.457 1.4663 2.7669 -1.9614 19220TIP3 H214235 10.957 8.849 12.443 -2.3567 -1.1728 0.6307 19221TIP3 OH214236 8.994 5.405 3.232 0.3506 -0.1811 -0.2322 19221TIP3 H114237 8.956 5.423 3.318 1.4740 0.1638 0.2015 19221TIP3 H214238 8.971 5.482 3.180 0.5525 0.0749 0.0565 19222TIP3 OH214239 2.449 1.434 2.778 -0.2288 0.6724 -0.4190 19222TIP3 H114240 2.519 1.370 2.766 0.5337 1.2226 0.8505 19222TIP3 H214241 2.494 1.516 2.796 -1.1999 1.0537 0.3731 19223TIP3 OH214242 0.702 2.841 0.218 -0.6987 0.5696 0.3588 19223TIP3 H114243 0.730 2.787 0.292 3.4179 -1.4695 -2.2981 19223TIP3 H214244 0.677 2.779 0.151 -1.5293 2.2214 -0.9328 19224TIP3 OH214245 2.267 6.058 11.395 0.3492 0.4074 0.3053 19224TIP3 H114246 2.330 6.061 11.323 2.4189 -0.8347 1.9317 19224TIP3 H214247 2.316 6.091 11.470 -0.8232 -0.9679 1.7289 19225TIP3 OH214248 8.899 5.607 3.642 0.2197 -0.3197 -0.7918 19225TIP3 H114249 8.874 5.655 3.721 -1.0631 -1.8013 -0.2305 19225TIP3 H214250 8.903 5.673 3.573 -1.3765 0.6185 -0.0387 19226TIP3 OH214251 3.336 6.956 3.278 -0.3854 0.3542 -0.0760 19226TIP3 H114252 3.413 6.970 3.333 -1.4623 -1.2641 1.9773 19226TIP3 H214253 3.337 6.863 3.258 -0.8858 0.6299 -1.5676 19227TIP3 OH214254 7.298 6.506 13.111 -0.4277 0.2054 -0.2076 19227TIP3 H114255 7.377 6.557 13.090 0.1523 0.0826 1.5255 19227TIP3 H214256 7.293 6.441 13.041 -0.7392 2.0896 -2.0323 19228TIP3 OH214257 2.220 0.116 9.395 0.3088 -0.1051 0.1972 19228TIP3 H114258 2.159 0.125 9.322 1.0574 2.0533 -0.2337 19228TIP3 H214259 2.291 0.062 9.360 -0.5184 -1.2511 0.1955 19229TIP3 OH214260 5.666 7.635 9.411 -0.1468 -0.2513 -0.0326 19229TIP3 H114261 5.667 7.546 9.448 -0.3411 0.2264 1.1649 19229TIP3 H214262 5.692 7.691 9.483 -0.1786 0.6932 -0.7405 19230TIP3 OH214263 9.530 8.668 0.713 -0.7810 0.3429 0.1009 19230TIP3 H114264 9.435 8.656 0.700 -0.8593 1.1046 -0.0460 19230TIP3 H214265 9.552 8.607 0.783 -1.5519 0.7885 0.7521 19231TIP3 OH214266 8.404 1.053 4.663 0.7725 0.0991 -0.0570 19231TIP3 H114267 8.383 0.970 4.620 1.3843 0.3810 -0.9314 19231TIP3 H214268 8.494 1.041 4.694 0.4151 -0.0232 0.9879 19232TIP3 OH214269 10.283 9.437 12.839 -0.4246 0.1128 -0.2107 19232TIP3 H114270 10.208 9.479 12.797 0.5212 1.6303 -0.4312 19232TIP3 H214271 10.316 9.376 12.772 -0.2986 0.8528 -0.8322 19233TIP3 OH214272 8.138 5.009 0.386 0.5658 0.1173 -0.3202 19233TIP3 H114273 8.228 5.038 0.371 1.1066 -2.4232 -2.9880 19233TIP3 H214274 8.085 5.064 0.328 0.8907 -0.6071 -1.3334 19234TIP3 OH214275 10.732 10.050 3.990 0.6181 0.1150 0.2579 19234TIP3 H114276 10.804 10.037 4.052 -0.4470 -1.6861 1.1725 19234TIP3 H214277 10.772 10.035 3.904 1.8716 1.6261 0.5222 19235TIP3 OH214278 1.853 8.285 3.852 0.6880 0.8057 -0.2166 19235TIP3 H114279 1.766 8.271 3.816 0.1677 0.0507 1.2090 19235TIP3 H214280 1.881 8.370 3.819 -1.0931 1.6053 0.2218 19236TIP3 OH214281 -0.018 5.506 3.805 0.3146 0.1311 0.2342 19236TIP3 H114282 0.024 5.572 3.749 -0.5635 0.0718 -0.5153 19236TIP3 H214283 0.050 5.482 3.869 0.7134 1.6246 0.4120 19237TIP3 OH214284 5.490 1.262 2.971 -0.3499 -0.0537 0.6320 19237TIP3 H114285 5.580 1.292 2.954 -0.3486 -0.4285 -0.0673 19237TIP3 H214286 5.463 1.312 3.048 0.3137 0.3644 0.6117 19238TIP3 OH214287 2.812 9.160 1.933 0.0051 0.1141 0.1943 19238TIP3 H114288 2.899 9.129 1.908 -0.1929 0.4233 -0.9249 19238TIP3 H214289 2.763 9.163 1.851 -0.1371 2.8742 0.2833 19239TIP3 OH214290 4.463 0.605 12.991 -0.0371 0.4927 0.0002 19239TIP3 H114291 4.380 0.634 13.029 -1.6389 -2.3573 -0.9613 19239TIP3 H214292 4.445 0.598 12.897 0.3875 -2.4683 0.0310 19240TIP3 OH214293 9.368 5.573 13.312 -0.0922 0.5024 -0.3879 19240TIP3 H114294 9.347 5.584 13.405 1.7334 1.4753 -0.0343 19240TIP3 H214295 9.386 5.479 13.303 1.3326 0.6418 0.6487 19241TIP3 OH214296 4.185 2.141 11.500 0.0741 -0.0646 0.1041 19241TIP3 H114297 4.181 2.162 11.407 -3.2082 0.6201 0.2590 19241TIP3 H214298 4.137 2.058 11.507 0.7730 -0.3950 1.1456 19242TIP3 OH214299 6.604 8.481 10.911 -0.4141 0.1484 -0.9020 19242TIP3 H114300 6.677 8.421 10.893 0.5031 1.3050 -1.1705 19242TIP3 H214301 6.530 8.444 10.863 -0.1432 -1.2921 -0.2686 19243TIP3 OH214302 4.374 11.052 8.478 0.1525 -0.1744 0.0021 19243TIP3 H114303 4.441 11.043 8.410 -0.9800 -0.1658 -1.1481 19243TIP3 H214304 4.292 11.057 8.430 -0.9233 -2.5193 1.4426 19244TIP3 OH214305 1.642 3.813 12.784 -0.3323 0.2179 0.3086 19244TIP3 H114306 1.698 3.891 12.789 -0.1697 0.0513 1.2375 19244TIP3 H214307 1.659 3.777 12.697 -0.0612 0.9591 0.0453 19245TIP3 OH214308 6.597 2.548 3.201 0.3210 -0.5014 0.3597 19245TIP3 H114309 6.518 2.506 3.236 0.7136 -0.2536 1.5877 19245TIP3 H214310 6.665 2.481 3.209 0.8858 0.2255 2.0662 19246TIP3 OH214311 7.221 11.068 9.811 0.0407 0.2695 0.0154 19246TIP3 H114312 7.204 11.102 9.899 -0.5694 1.6944 -0.6196 19246TIP3 H214313 7.287 11.000 9.824 0.8925 1.3049 1.4445 19247TIP3 OH214314 9.752 8.777 13.330 0.0742 -0.5140 -0.0451 19247TIP3 H114315 9.745 8.734 13.416 -2.1875 1.0542 0.6210 19247TIP3 H214316 9.694 8.852 13.335 0.6886 0.2438 -2.6366 19248TIP3 OH214317 4.726 9.090 1.913 -0.5842 0.3741 0.5435 19248TIP3 H114318 4.737 9.171 1.963 -1.3247 1.3013 -0.7457 19248TIP3 H214319 4.804 9.085 1.858 -0.9304 0.6471 0.0277 19249TIP3 OH214320 8.753 7.734 13.341 0.1494 -0.1846 -0.3697 19249TIP3 H114321 8.665 7.708 13.315 0.4189 -1.2789 -0.2508 19249TIP3 H214322 8.775 7.673 13.411 0.4190 1.0653 0.6580 19250TIP3 OH214323 9.353 1.329 1.047 -0.5745 -0.2528 -0.1968 19250TIP3 H114324 9.333 1.249 0.999 -0.2196 -1.9458 2.2576 19250TIP3 H214325 9.337 1.306 1.139 -0.7340 2.6048 0.5997 19251TIP3 OH214326 11.193 3.944 13.114 -0.0631 0.4932 -0.1228 19251TIP3 H114327 11.248 3.985 13.181 1.7853 -0.8393 -0.7206 19251TIP3 H214328 11.103 3.959 13.143 0.5662 3.1491 0.6951 19252TIP3 OH214329 7.775 2.833 10.506 -1.0980 -0.3761 -0.0375 19252TIP3 H114330 7.870 2.828 10.516 -1.1138 1.6515 1.7707 19252TIP3 H214331 7.762 2.898 10.436 -1.1363 0.0918 0.3964 19253TIP3 OH214332 5.201 6.740 4.118 0.2737 -0.1436 -0.1440 19253TIP3 H114333 5.253 6.798 4.063 2.3116 -0.9283 0.8340 19253TIP3 H214334 5.229 6.761 4.208 -0.5853 -1.1121 0.3706 19254TIP3 OH214335 2.490 7.070 12.079 0.1346 0.1521 0.3262 19254TIP3 H114336 2.552 6.997 12.088 -1.2920 -1.0892 0.5720 19254TIP3 H214337 2.542 7.148 12.097 2.0482 -0.6597 -1.3070 19255TIP3 OH214338 11.526 6.864 9.832 -0.0647 0.3500 0.0155 19255TIP3 H114339 11.483 6.786 9.867 -1.2156 1.3331 0.8757 19255TIP3 H214340 11.603 6.875 9.887 0.1848 -0.2494 -0.2014 19256TIP3 OH214341 7.112 10.047 2.672 -0.1186 0.5897 -0.0248 19256TIP3 H114342 7.149 10.034 2.759 -0.6759 3.3296 0.7034 19256TIP3 H214343 7.018 10.040 2.684 -0.2046 1.0907 -0.3694 19257TIP3 OH214344 1.004 11.559 3.017 -0.0442 -0.4667 -0.5455 19257TIP3 H114345 1.040 11.621 3.080 2.5592 -2.4495 0.1166 19257TIP3 H214346 0.998 11.608 2.936 -2.6056 1.8993 0.9158 19258TIP3 OH214347 11.036 9.317 8.627 0.3939 -0.2494 0.3803 19258TIP3 H114348 10.973 9.359 8.569 0.7398 -0.5931 -0.2568 19258TIP3 H214349 11.103 9.283 8.569 0.7575 -0.5877 0.9854 19259TIP3 OH214350 9.026 4.193 9.034 0.2878 0.7136 0.3945 19259TIP3 H114351 9.116 4.224 9.030 1.2947 -2.0297 -0.3255 19259TIP3 H214352 8.978 4.251 8.975 1.8463 1.3665 -0.2808 19260TIP3 OH214353 2.767 3.484 0.592 0.4585 0.0659 0.6367 19260TIP3 H114354 2.845 3.519 0.549 -0.4287 1.0630 -0.1836 19260TIP3 H214355 2.697 3.546 0.571 -1.2811 -2.3551 -1.1908 19261TIP3 OH214356 2.622 2.858 0.661 0.2148 -0.3942 0.3732 19261TIP3 H114357 2.690 2.905 0.612 -1.6553 0.2903 -1.7538 19261TIP3 H214358 2.594 2.788 0.602 -1.1801 -0.4309 1.0317 19262TIP3 OH214359 3.346 1.887 12.373 0.0755 0.4816 0.2128 19262TIP3 H114360 3.267 1.833 12.378 0.1146 0.1243 -1.8079 19262TIP3 H214361 3.322 1.971 12.411 -0.9353 0.0151 0.6204 19263TIP3 OH214362 4.035 6.377 2.779 -0.5760 0.0835 -0.1841 19263TIP3 H114363 4.089 6.435 2.725 -0.4372 0.4766 0.3554 19263TIP3 H214364 4.014 6.431 2.856 -2.1966 0.1280 -0.6313 19264TIP3 OH214365 0.754 0.053 10.584 -0.9941 -0.2162 -0.1444 19264TIP3 H114366 0.837 0.036 10.630 0.5279 0.3433 -2.5052 19264TIP3 H214367 0.721 -0.033 10.561 0.8560 -0.4416 -2.2853 19265TIP3 OH214368 7.556 1.362 11.245 -0.3757 0.0268 0.0347 19265TIP3 H114369 7.586 1.276 11.218 2.2219 1.3446 -1.7672 19265TIP3 H214370 7.632 1.401 11.288 -0.8508 2.0496 -0.8337 19266TIP3 OH214371 6.079 5.515 3.289 0.0036 0.3621 -0.4947 19266TIP3 H114372 6.140 5.450 3.254 0.9390 2.0012 -2.0516 19266TIP3 H214373 6.003 5.463 3.319 1.5806 -1.5996 0.3464 19267TIP3 OH214374 1.424 3.397 13.535 -0.1523 -0.3169 0.2913 19267TIP3 H114375 1.500 3.452 13.516 0.9522 -1.6723 0.5771 19267TIP3 H214376 1.445 3.357 13.620 -1.7006 0.1029 0.9074 19268TIP3 OH214377 11.421 1.221 11.032 -0.5041 -0.0772 0.1718 19268TIP3 H114378 11.438 1.308 10.996 -0.3309 -0.1960 -0.0404 19268TIP3 H214379 11.489 1.208 11.098 1.0960 -1.0705 -1.5737 19269TIP3 OH214380 9.793 8.720 12.700 -0.1578 -0.3049 -0.2293 19269TIP3 H114381 9.783 8.657 12.629 -3.7423 0.9247 -1.0211 19269TIP3 H214382 9.704 8.730 12.736 0.9765 1.4285 2.4060 19270TIP3 OH214383 7.746 10.411 12.829 0.0722 0.3247 0.3282 19270TIP3 H114384 7.736 10.362 12.910 2.2541 -2.6954 -1.0117 19270TIP3 H214385 7.697 10.361 12.764 0.5429 1.1735 -0.7120 19271TIP3 OH214386 0.684 1.411 3.136 -0.0873 -0.4767 -0.7201 19271TIP3 H114387 0.757 1.392 3.077 0.1311 -1.6726 -0.0826 19271TIP3 H214388 0.717 1.390 3.223 -1.3352 -1.4855 -0.4672 19272TIP3 OH214389 10.507 1.705 0.478 -0.0377 0.0382 -0.5717 19272TIP3 H114390 10.547 1.650 0.410 2.8950 1.1144 0.1134 19272TIP3 H214391 10.551 1.680 0.559 -0.2979 1.7598 0.1555 19273TIP3 OH214392 7.110 7.969 9.386 0.2044 -0.1136 -0.3646 19273TIP3 H114393 7.037 7.966 9.324 -0.6923 0.8046 0.6006 19273TIP3 H214394 7.133 7.877 9.400 -2.9010 -0.7012 1.7148 19274TIP3 OH214395 1.210 3.470 9.695 0.6321 -0.4459 0.3558 19274TIP3 H114396 1.260 3.500 9.619 0.0415 0.7500 0.4185 19274TIP3 H214397 1.157 3.546 9.721 -1.1591 -1.6241 0.3445 19275TIP3 OH214398 10.600 9.491 11.681 -0.3423 -0.2161 -0.0254 19275TIP3 H114399 10.665 9.561 11.686 0.6501 -0.9426 -1.7102 19275TIP3 H214400 10.518 9.533 11.705 -0.2918 2.3093 -3.4802 19276TIP3 OH214401 4.315 9.777 11.059 -0.1023 -0.3862 -0.6093 19276TIP3 H114402 4.352 9.852 11.013 0.5356 1.0804 2.1050 19276TIP3 H214403 4.387 9.715 11.065 0.2415 0.0391 -0.2975 19277TIP3 OH214404 3.767 3.850 11.771 -0.3469 0.0929 0.0634 19277TIP3 H114405 3.688 3.807 11.804 0.1901 -0.8807 0.1394 19277TIP3 H214406 3.742 3.941 11.758 -1.6013 -0.2905 -0.3178 19278TIP3 OH214407 9.012 0.603 11.573 -0.0634 -0.0911 -0.5848 19278TIP3 H114408 9.078 0.631 11.509 -0.4611 -1.8937 -1.8370 19278TIP3 H214409 9.051 0.624 11.658 0.4655 2.4048 -1.3488 19279TIP3 OH214410 8.981 2.221 1.585 -0.0828 0.6839 0.0178 19279TIP3 H114411 9.009 2.187 1.500 -0.0242 -1.6364 0.8868 19279TIP3 H214412 8.916 2.158 1.615 -0.7400 1.9474 1.3282 19280TIP3 OH214413 8.426 11.008 3.923 -0.2880 -0.2529 0.1814 19280TIP3 H114414 8.512 11.034 3.957 -0.8272 0.5307 0.9938 19280TIP3 H214415 8.424 11.041 3.833 0.7628 -1.4500 -0.3049 19281TIP3 OH214416 5.024 0.997 13.607 -0.1151 0.0298 -0.1586 19281TIP3 H114417 5.079 0.977 13.531 -0.2140 -1.6109 0.1729 19281TIP3 H214418 4.935 1.004 13.570 -0.3771 -2.1074 -0.0668 19282TIP3 OH214419 6.330 0.233 2.763 -0.2128 0.1490 0.2840 19282TIP3 H114420 6.294 0.300 2.822 1.7288 -0.3261 2.1183 19282TIP3 H214421 6.365 0.166 2.821 2.6848 0.0932 -1.3456 19283TIP3 OH214422 4.062 5.546 10.200 -0.4357 -0.3702 0.3277 19283TIP3 H114423 4.115 5.481 10.154 0.5692 -0.5531 1.6712 19283TIP3 H214424 4.082 5.629 10.156 -0.4614 -0.7211 -0.3530 19284TIP3 OH214425 11.021 2.604 10.327 -0.5043 0.9036 0.0242 19284TIP3 H114426 10.960 2.668 10.289 -1.5435 0.9691 1.6893 19284TIP3 H214427 10.982 2.519 10.307 -0.4091 0.8889 -0.0988 19285TIP3 OH214428 8.175 1.357 3.139 0.0659 0.1712 0.4229 19285TIP3 H114429 8.091 1.378 3.179 -0.1786 -0.9267 0.4987 19285TIP3 H214430 8.181 1.262 3.142 -0.3260 -0.0742 -2.8171 19286TIP3 OH214431 8.210 8.493 11.170 -0.4566 0.6550 0.3883 19286TIP3 H114432 8.244 8.429 11.232 -1.3593 -0.5052 -0.2695 19286TIP3 H214433 8.278 8.502 11.104 -0.8784 -0.7208 -0.2645 19287TIP3 OH214434 1.334 4.528 13.542 0.1718 -0.2424 -0.0013 19287TIP3 H114435 1.426 4.515 13.517 -0.0812 -0.8607 -0.6191 19287TIP3 H214436 1.294 4.442 13.534 -0.8043 0.2915 -1.1220 19288TIP3 OH214437 0.659 2.676 4.776 -0.1979 0.3425 0.0526 19288TIP3 H114438 0.715 2.617 4.827 -0.1967 0.4915 0.2260 19288TIP3 H214439 0.614 2.619 4.715 2.2138 0.4893 -2.0308 19289TIP3 OH214440 8.116 10.848 3.078 -0.3417 -0.6676 0.0122 19289TIP3 H114441 8.028 10.882 3.059 -0.0311 1.3247 1.7607 19289TIP3 H214442 8.171 10.882 3.008 -0.4893 0.4313 0.4182 19290TIP3 OH214443 3.537 2.896 10.938 -0.1329 0.7502 -0.3827 19290TIP3 H114444 3.588 2.849 10.872 -1.6827 -2.1406 0.2781 19290TIP3 H214445 3.527 2.984 10.903 0.7822 -0.0950 -3.0329 19291TIP3 OH214446 9.032 10.514 4.772 0.0421 -0.3060 0.0878 19291TIP3 H114447 9.018 10.436 4.718 0.9067 -0.5038 0.1333 19291TIP3 H214448 8.958 10.571 4.751 -0.0026 -0.6682 -0.8009 19292TIP3 OH214449 1.378 9.925 2.219 0.9217 -0.6422 -0.3566 19292TIP3 H114450 1.445 9.928 2.288 2.3129 1.9348 -1.6616 19292TIP3 H214451 1.300 9.962 2.261 1.4705 0.0116 0.1130 19293TIP3 OH214452 2.899 4.143 9.014 -0.2145 -0.2426 0.5389 19293TIP3 H114453 2.851 4.180 9.088 1.2064 1.1077 0.8374 19293TIP3 H214454 2.850 4.170 8.937 -0.2698 0.6250 0.8701 19294TIP3 OH214455 1.817 0.827 9.896 0.5251 -0.0374 -0.3384 19294TIP3 H114456 1.798 0.854 9.986 -1.0997 -2.0428 -0.0167 19294TIP3 H214457 1.797 0.905 9.844 0.9642 0.9938 0.9503 19295TIP3 OH214458 3.076 11.023 10.449 0.2727 -0.7281 0.7462 19295TIP3 H114459 3.078 11.105 10.499 0.8870 -1.2001 1.5181 19295TIP3 H214460 2.995 11.028 10.397 0.5655 0.5838 0.3965 19296TIP3 OH214461 8.729 11.017 2.586 0.0657 0.5289 -0.0915 19296TIP3 H114462 8.820 11.048 2.592 -0.2320 1.2221 0.9892 19296TIP3 H214463 8.711 10.977 2.671 -0.3025 -0.6087 -0.6855 19297TIP3 OH214464 10.295 8.661 0.881 0.1887 -0.2769 -0.6013 19297TIP3 H114465 10.244 8.662 0.801 0.0745 0.6669 -0.5332 19297TIP3 H214466 10.284 8.573 0.916 -0.6018 -0.3850 -1.0950 19298TIP3 OH214467 8.689 8.718 12.113 0.8114 0.2943 -0.2594 19298TIP3 H114468 8.766 8.718 12.055 -0.0893 -0.3425 -1.5124 19298TIP3 H214469 8.714 8.661 12.186 1.5556 0.1409 -0.6175 19299TIP3 OH214470 4.270 3.730 1.815 0.6167 -0.5041 -0.0660 19299TIP3 H114471 4.354 3.685 1.816 0.0587 -1.6411 -1.1988 19299TIP3 H214472 4.218 3.686 1.882 1.1098 0.6354 1.1007 19300TIP3 OH214473 5.389 10.102 4.208 -0.1116 0.8256 -0.0472 19300TIP3 H114474 5.451 10.055 4.262 -0.1623 1.6101 0.7162 19300TIP3 H214475 5.440 10.129 4.131 0.3302 0.9074 0.2693 19301TIP3 OH214476 2.473 1.970 10.118 -0.5550 0.0666 -0.1562 19301TIP3 H114477 2.421 1.973 10.199 1.2484 2.2922 1.0197 19301TIP3 H214478 2.419 2.017 10.054 -2.0866 -1.8786 -0.4259 19302TIP3 OH214479 7.245 9.956 12.787 0.3537 0.5743 -0.1100 19302TIP3 H114480 7.161 10.001 12.780 0.5985 0.8265 -1.7347 19302TIP3 H214481 7.300 9.997 12.720 1.3126 -0.5830 -0.0640 19303TIP3 OH214482 0.540 0.720 1.423 0.5840 0.0352 -0.0076 19303TIP3 H114483 0.569 0.808 1.400 -0.2206 0.5167 0.7640 19303TIP3 H214484 0.461 0.706 1.372 0.4445 -0.0557 0.2321 19304TIP3 OH214485 3.802 4.133 9.188 -0.0215 -0.1435 -0.2689 19304TIP3 H114486 3.743 4.058 9.198 0.9878 -1.1423 -1.4911 19304TIP3 H214487 3.836 4.125 9.099 2.5859 -0.0755 0.6400 19305TIP3 OH214488 1.736 1.945 2.769 -0.1802 0.4469 0.2911 19305TIP3 H114489 1.814 1.996 2.748 -0.5636 0.4985 -1.1685 19305TIP3 H214490 1.684 1.948 2.689 -0.3460 -1.9929 0.2224 19306TIP3 OH214491 10.039 3.709 11.744 -0.1626 -0.1074 0.2483 19306TIP3 H114492 10.116 3.706 11.687 -0.6000 -1.4672 -0.2903 19306TIP3 H214493 10.072 3.747 11.826 0.7604 0.6249 -0.4367 19307TIP3 OH214494 9.606 10.180 10.555 -0.2071 1.1760 0.2553 19307TIP3 H114495 9.668 10.122 10.601 0.6473 -0.5337 -2.7723 19307TIP3 H214496 9.521 10.141 10.571 0.3326 -0.8931 -1.5109 19308TIP3 OH214497 6.531 10.843 11.637 0.2553 0.0621 0.1827 19308TIP3 H114498 6.453 10.840 11.581 0.6041 -0.4783 -0.2936 19308TIP3 H214499 6.585 10.771 11.605 0.4361 -0.2911 1.2747 19309TIP3 OH214500 6.319 3.587 0.565 -0.0849 0.2059 -0.0144 19309TIP3 H114501 6.326 3.575 0.470 1.3477 -3.7433 0.3949 19309TIP3 H214502 6.234 3.551 0.587 -0.5046 1.3117 0.2229 19310TIP3 OH214503 11.286 2.957 1.407 -0.7480 -0.2006 -0.4129 19310TIP3 H114504 11.348 2.893 1.442 0.1587 0.7630 -0.1929 19310TIP3 H214505 11.282 2.938 1.313 -0.1376 -0.2925 -0.4243 19311TIP3 OH214506 3.014 0.669 10.092 0.0006 0.1021 0.1490 19311TIP3 H114507 2.984 0.745 10.142 2.0956 0.3470 1.1302 19311TIP3 H214508 2.994 0.690 10.001 -0.8382 1.1309 0.5449 19312TIP3 OH214509 5.048 9.250 2.209 -0.3458 -0.0176 -0.3742 19312TIP3 H114510 5.074 9.164 2.242 0.1726 0.8303 1.5640 19312TIP3 H214511 5.099 9.312 2.261 -1.6026 1.5059 -0.8860 19313TIP3 OH214512 6.916 0.074 2.340 0.0490 0.5097 0.1621 19313TIP3 H114513 6.932 0.001 2.400 -0.9516 -0.2379 -0.4461 19313TIP3 H214514 7.003 0.110 2.323 1.1143 -2.6469 -2.1271 19314TIP3 OH214515 5.593 4.609 0.567 -0.3016 -0.1961 0.3433 19314TIP3 H114516 5.555 4.697 0.568 -0.7090 -0.3549 -0.3668 19314TIP3 H214517 5.675 4.617 0.616 -0.3409 0.5765 0.2884 19315TIP3 OH214518 4.922 3.044 9.219 -0.1743 -0.1189 0.5342 19315TIP3 H114519 4.887 2.955 9.212 -1.7419 0.5599 -0.8919 19315TIP3 H214520 4.850 3.100 9.191 0.9583 1.5839 0.9139 19316TIP3 OH214521 6.105 4.985 1.973 -0.2330 0.4784 -0.1372 19316TIP3 H114522 6.077 5.022 1.889 -2.0587 -1.6012 -0.5547 19316TIP3 H214523 6.062 4.899 1.976 0.6221 0.0630 2.4791 19317TIP3 OH214524 4.487 0.287 3.417 -0.2433 -0.1677 0.1120 19317TIP3 H114525 4.467 0.241 3.335 -4.2214 1.1595 0.0878 19317TIP3 H214526 4.491 0.379 3.391 3.8340 -0.0061 0.7368 19318TIP3 OH214527 8.967 2.169 3.289 -0.2895 -0.0216 0.0535 19318TIP3 H114528 9.051 2.215 3.295 -0.0960 -0.2871 -0.5468 19318TIP3 H214529 8.937 2.162 3.380 0.6966 -0.5843 0.3468 19319TIP3 OH214530 3.109 8.597 4.633 0.1395 -0.3686 0.1136 19319TIP3 H114531 3.201 8.588 4.659 0.2339 -2.9620 -0.8450 19319TIP3 H214532 3.061 8.544 4.697 -0.8889 1.8024 1.2435 19320TIP3 OH214533 10.083 1.790 8.578 -0.1000 0.2230 -0.0298 19320TIP3 H114534 10.175 1.763 8.577 0.0551 0.6655 0.9334 19320TIP3 H214535 10.041 1.734 8.513 0.7652 -0.2741 -0.1820 19321TIP3 OH214536 4.820 0.593 3.436 0.0515 -0.1040 0.1913 19321TIP3 H114537 4.822 0.509 3.481 -0.8872 -0.2611 -0.0496 19321TIP3 H214538 4.906 0.599 3.394 -0.4755 -1.7600 -1.2284 19322TIP3 OH214539 9.162 5.804 3.853 0.7528 -0.0686 0.0791 19322TIP3 H114540 9.230 5.738 3.862 1.1448 0.4047 0.7771 19322TIP3 H214541 9.151 5.816 3.759 1.8627 0.0690 -0.0444 19323TIP3 OH214542 10.732 8.047 12.384 -0.2449 -0.7292 -0.1264 19323TIP3 H114543 10.825 8.023 12.379 -0.1197 -0.5170 0.9763 19323TIP3 H214544 10.720 8.079 12.474 -1.0162 0.7821 -0.7210 19324TIP3 OH214545 0.056 3.236 0.214 -0.1636 0.4842 -0.0431 19324TIP3 H114546 0.039 3.246 0.120 -1.4978 -1.3562 -0.0472 19324TIP3 H214547 -0.014 3.178 0.245 2.9176 -2.9624 1.1368 19325TIP3 OH214548 6.887 10.271 11.206 -0.0978 0.3380 0.5478 19325TIP3 H114549 6.980 10.282 11.229 -0.0327 0.6981 0.1254 19325TIP3 H214550 6.841 10.324 11.271 0.1324 1.9503 -0.5520 19326TIP3 OH214551 4.105 10.392 9.209 -0.2221 0.1865 0.1483 19326TIP3 H114552 4.030 10.357 9.161 0.6400 -0.6218 -0.6469 19326TIP3 H214553 4.103 10.486 9.192 -2.9408 0.7738 2.8158 19327TIP3 OH214554 7.508 5.593 10.325 0.3346 -0.3071 0.6559 19327TIP3 H114555 7.518 5.678 10.367 -0.7539 -0.5174 1.3722 19327TIP3 H214556 7.413 5.580 10.318 0.4877 -1.3888 0.4086 19328TIP3 OH214557 5.045 3.067 1.944 -0.1112 0.0825 0.3755 19328TIP3 H114558 5.103 3.018 2.002 0.3777 -0.3572 -0.4704 19328TIP3 H214559 4.965 3.015 1.939 0.1100 -0.2380 0.1108 19329TIP3 OH214560 6.837 11.591 1.240 0.2838 -0.2420 -0.4619 19329TIP3 H114561 6.778 11.524 1.205 2.4774 -2.4209 -0.2018 19329TIP3 H214562 6.807 11.604 1.331 -0.7157 -0.1579 -0.7875 19330TIP3 OH214563 2.215 0.412 2.733 -0.1939 -0.4255 0.0039 19330TIP3 H114564 2.236 0.348 2.665 0.2445 -0.0181 -0.2484 19330TIP3 H214565 2.120 0.422 2.728 0.0176 1.1351 -1.9533 19331TIP3 OH214566 8.325 3.990 8.747 0.0455 0.0092 0.3033 19331TIP3 H114567 8.263 3.940 8.693 -0.5698 -0.5340 1.4816 19331TIP3 H214568 8.339 4.071 8.698 0.0621 -0.7553 -1.0168 19332TIP3 OH214569 9.310 3.036 3.361 -0.1086 -0.2182 -0.3030 19332TIP3 H114570 9.386 3.051 3.418 0.4779 -1.7755 -0.6365 19332TIP3 H214571 9.257 3.115 3.372 0.7483 0.2003 1.2036 19333TIP3 OH214572 9.268 8.685 0.613 0.0711 0.5888 -0.0440 19333TIP3 H114573 9.245 8.760 0.558 -0.3945 0.3206 -0.2214 19333TIP3 H214574 9.312 8.624 0.553 -0.3574 0.3343 -0.1065 19334TIP3 OH214575 8.911 4.568 3.408 -0.0713 -0.0746 -0.0428 19334TIP3 H114576 8.885 4.521 3.488 -0.5814 -0.4670 -0.4241 19334TIP3 H214577 8.975 4.510 3.367 0.5864 0.3757 0.3427 19335TIP3 OH214578 0.551 0.876 4.073 0.0100 0.0526 0.3596 19335TIP3 H114579 0.603 0.902 4.149 0.5533 -1.0852 0.3908 19335TIP3 H214580 0.571 0.784 4.060 -0.0759 0.2181 -1.1712 19336TIP3 OH214581 7.210 5.495 11.142 0.4345 -0.2474 -0.2532 19336TIP3 H114582 7.245 5.410 11.116 -0.6687 -0.7255 -0.2432 19336TIP3 H214583 7.182 5.483 11.233 0.1467 0.0846 -0.2953 19337TIP3 OH214584 6.666 7.456 10.854 -0.1010 -0.1535 0.0086 19337TIP3 H114585 6.585 7.444 10.805 -1.5311 2.6285 1.4908 19337TIP3 H214586 6.639 7.465 10.945 2.1733 -1.7201 0.9345 19338TIP3 OH214587 4.000 3.264 11.794 -0.2469 -0.1979 0.3140 19338TIP3 H114588 3.970 3.354 11.784 -0.8562 -0.4626 -0.4071 19338TIP3 H214589 3.978 3.222 11.710 4.9785 0.3199 -1.6633 19339TIP3 OH214590 2.811 8.571 9.783 0.5007 0.4138 -0.1957 19339TIP3 H114591 2.879 8.636 9.801 0.3783 -0.1306 2.6404 19339TIP3 H214592 2.835 8.495 9.836 -1.7834 -0.1538 0.1373 19340TIP3 OH214593 8.483 0.462 0.750 -0.4188 0.1329 0.1637 19340TIP3 H114594 8.575 0.477 0.731 0.2663 -0.1427 2.8267 19340TIP3 H214595 8.456 0.394 0.689 0.5370 1.5839 -1.9836 19341TIP3 OH214596 4.881 1.435 1.741 0.1669 -0.2623 -0.0958 19341TIP3 H114597 4.865 1.350 1.700 0.0770 -0.0779 -0.4456 19341TIP3 H214598 4.935 1.483 1.678 -0.3648 0.1966 -0.2090 19342TIP3 OH214599 1.185 3.675 11.186 0.0546 0.5634 0.4573 19342TIP3 H114600 1.234 3.747 11.226 1.9573 -0.1988 -0.3558 19342TIP3 H214601 1.111 3.661 11.245 1.2409 1.2713 2.2117 19343TIP3 OH214602 5.454 1.024 10.133 0.1043 0.4500 0.0291 19343TIP3 H114603 5.490 1.104 10.171 0.8481 -0.6716 1.7923 19343TIP3 H214604 5.529 0.982 10.090 0.3339 -0.5323 1.3321 19344TIP3 OH214605 0.491 11.265 12.654 0.7436 0.8476 -0.0965 19344TIP3 H114606 0.546 11.296 12.581 1.3011 1.2866 0.5004 19344TIP3 H214607 0.516 11.320 12.728 -0.1903 0.7549 0.3060 19345TIP3 OH214608 3.184 4.453 9.748 -0.2000 0.4144 0.2122 19345TIP3 H114609 3.166 4.430 9.839 -2.1994 -0.8287 -0.4382 19345TIP3 H214610 3.173 4.371 9.700 0.1300 1.1849 -1.2476 19346TIP3 OH214611 0.982 2.726 3.231 -0.0688 -0.3703 0.2412 19346TIP3 H114612 0.992 2.655 3.295 -0.4320 1.1596 2.0637 19346TIP3 H214613 0.887 2.735 3.221 -0.0617 -1.8112 -2.0280 19347TIP3 OH214614 5.344 2.693 4.167 0.1239 0.1526 -0.2856 19347TIP3 H114615 5.352 2.610 4.121 -0.4338 0.2837 -0.6257 19347TIP3 H214616 5.354 2.759 4.099 0.1770 0.3591 -0.0759 19348TIP3 OH214617 4.964 0.024 1.156 0.0108 0.0294 0.1456 19348TIP3 H114618 4.906 -0.003 1.085 0.7133 -0.0105 -0.4256 19348TIP3 H214619 4.919 -0.004 1.235 0.6501 -2.8649 -0.3940 19349TIP3 OH214620 10.157 3.829 4.284 -0.3270 0.1826 -0.3746 19349TIP3 H114621 10.150 3.914 4.242 -0.5456 -0.0116 -0.7322 19349TIP3 H214622 10.084 3.779 4.250 -0.0023 -0.2641 -0.4283 19350TIP3 OH214623 0.050 0.471 1.183 0.3161 0.1309 0.0538 19350TIP3 H114624 0.137 0.447 1.216 -0.6233 -0.1044 2.5600 19350TIP3 H214625 0.030 0.553 1.228 -1.5815 -0.8722 1.1597 19351TIP3 OH214626 9.382 8.302 1.298 -0.2074 -0.1867 0.0615 19351TIP3 H114627 9.298 8.341 1.276 -0.6534 -1.0233 0.2283 19351TIP3 H214628 9.359 8.219 1.341 0.6518 -2.6643 -3.7497 19352TIP3 OH214629 8.552 1.212 0.116 0.6022 -0.2403 -0.0202 19352TIP3 H114630 8.528 1.131 0.071 -1.9660 0.4494 -0.0140 19352TIP3 H214631 8.482 1.226 0.180 2.5403 0.4522 2.1061 19353TIP3 OH214632 10.882 6.683 4.323 0.3958 0.0640 0.0947 19353TIP3 H114633 10.864 6.758 4.381 -2.4221 0.1714 -0.7348 19353TIP3 H214634 10.968 6.701 4.286 0.1716 2.5019 0.5718 19354TIP3 OH214635 4.146 6.693 10.498 0.3951 -0.3396 0.4118 19354TIP3 H114636 4.066 6.641 10.488 -0.9607 1.4790 1.3939 19354TIP3 H214637 4.193 6.649 10.569 -0.1765 -0.8756 0.4771 19355TIP3 OH214638 10.896 8.966 11.980 0.0613 -0.3597 -0.0284 19355TIP3 H114639 10.813 8.969 11.933 0.3862 1.1636 -0.5464 19355TIP3 H214640 10.871 8.972 12.072 -0.4415 -0.9826 -0.1125 19356TIP3 OH214641 7.639 11.555 11.100 -0.3033 0.3046 0.0744 19356TIP3 H114642 7.705 11.580 11.035 -0.3352 -0.7037 -0.3727 19356TIP3 H214643 7.690 11.522 11.174 -0.2932 0.3413 0.0837 19357TIP3 OH214644 1.281 0.189 12.273 0.3360 0.4586 -0.1826 19357TIP3 H114645 1.284 0.271 12.321 2.5174 2.0406 -2.7441 19357TIP3 H214646 1.366 0.148 12.290 0.1484 -0.1650 -0.6967 19358TIP3 OH214647 3.230 3.344 10.229 -0.2100 0.2841 -0.0273 19358TIP3 H114648 3.151 3.380 10.188 -0.3535 -0.6729 -0.6199 19358TIP3 H214649 3.245 3.262 10.183 -0.3186 -0.7915 1.7745 19359TIP3 OH214650 6.919 1.554 11.380 -0.0110 0.2253 -0.0613 19359TIP3 H114651 6.977 1.553 11.304 -0.0080 -1.8987 -0.0803 19359TIP3 H214652 6.835 1.522 11.348 0.3050 -1.8484 0.9915 19360TIP3 OH214653 7.282 10.795 0.608 0.0754 0.0976 -0.1935 19360TIP3 H114654 7.251 10.857 0.542 1.8669 0.6061 -0.6290 19360TIP3 H214655 7.359 10.837 0.646 0.5496 -1.2870 0.4472 19361TIP3 OH214656 7.525 5.084 11.529 -0.7426 -0.0976 -0.1142 19361TIP3 H114657 7.433 5.098 11.551 0.4475 2.0281 4.9178 19361TIP3 H214658 7.549 5.005 11.575 0.2607 0.1255 -0.2402 19362TIP3 OH214659 10.451 7.315 12.717 -0.2518 -0.1131 -0.2520 19362TIP3 H114660 10.492 7.352 12.638 0.7128 0.6481 0.5672 19362TIP3 H214661 10.446 7.389 12.778 -1.9627 -0.4357 0.0506 19363TIP3 OH214662 6.534 7.975 3.792 -0.3610 0.2991 0.5642 19363TIP3 H114663 6.541 7.911 3.721 0.9688 0.2241 0.7389 19363TIP3 H214664 6.562 7.927 3.870 -1.7772 0.3904 1.1561 19364TIP3 OH214665 5.799 8.346 9.544 0.0443 0.8614 0.7274 19364TIP3 H114666 5.894 8.346 9.538 0.0940 -1.3542 0.9128 19364TIP3 H214667 5.770 8.293 9.470 -0.9629 0.2655 1.5244 19365TIP3 OH214668 1.672 5.121 13.247 0.3502 -0.2973 -0.4119 19365TIP3 H114669 1.594 5.168 13.277 -0.1109 -2.1506 1.5226 19365TIP3 H214670 1.745 5.177 13.273 -0.2557 0.9556 -1.2951 19366TIP3 OH214671 6.193 0.527 12.160 0.2314 0.1697 -0.0541 19366TIP3 H114672 6.107 0.538 12.118 -0.7943 -1.1242 1.5893 19366TIP3 H214673 6.240 0.467 12.103 -0.4999 -0.2285 -0.2528 19367TIP3 OH214674 6.620 3.015 11.629 0.0637 -0.5141 -0.4060 19367TIP3 H114675 6.701 2.979 11.665 -0.6373 -0.1744 1.6829 19367TIP3 H214676 6.611 3.100 11.671 -3.0584 -1.9462 2.3116 19368TIP3 OH214677 0.943 11.513 3.359 0.4595 0.1500 -0.7423 19368TIP3 H114678 0.859 11.551 3.334 -0.6682 -1.4731 0.3511 19368TIP3 H214679 1.007 11.555 3.301 -1.3219 0.0950 -2.8731 19369TIP3 OH214680 10.450 3.803 0.983 0.0162 0.7956 -0.2087 19369TIP3 H114681 10.505 3.877 1.005 -0.9654 1.0579 1.5281 19369TIP3 H214682 10.483 3.772 0.898 2.1440 1.5405 0.3049 19370TIP3 OH214683 9.720 11.570 2.829 0.2709 -0.2779 -0.0359 19370TIP3 H114684 9.703 11.637 2.896 -1.2758 0.2517 -0.9203 19370TIP3 H214685 9.686 11.608 2.748 -0.8221 -2.1895 -0.5370 19371TIP3 OH214686 9.339 4.355 9.460 -0.2090 0.1372 0.2094 19371TIP3 H114687 9.302 4.268 9.474 -0.6060 0.4936 1.4768 19371TIP3 H214688 9.434 4.342 9.463 -0.2688 -0.2152 0.7139 19372TIP3 OH214689 0.310 8.861 0.032 0.3307 1.1260 -0.9970 19372TIP3 H114690 0.396 8.845 0.072 0.6991 2.1831 -1.3417 19372TIP3 H214691 0.269 8.926 0.090 -0.8400 -0.4092 -0.0299 19373TIP3 OH214692 8.198 0.104 10.736 -0.1277 -0.8592 0.2546 19373TIP3 H114693 8.251 0.047 10.791 -1.6776 -0.6318 2.0680 19373TIP3 H214694 8.249 0.185 10.730 -0.4297 -0.4550 2.4037 19374TIP3 OH214695 0.664 7.775 3.832 -0.2576 0.2701 -0.2834 19374TIP3 H114696 0.595 7.714 3.806 0.3749 0.1151 -1.6583 19374TIP3 H214697 0.694 7.741 3.917 -1.2182 -0.1987 -0.1101 19375TIP3 OH214698 5.062 6.169 4.038 0.6255 -0.2878 -0.3871 19375TIP3 H114699 5.102 6.228 3.974 -0.1679 -0.1832 -0.7962 19375TIP3 H214700 4.970 6.165 4.012 0.6271 -1.5466 -0.2363 19376TIP3 OH214701 9.969 2.213 1.524 0.3681 0.6086 -0.0389 19376TIP3 H114702 9.912 2.288 1.538 1.2487 0.8830 2.6389 19376TIP3 H214703 9.931 2.144 1.578 0.3385 -0.4934 -1.4024 19377TIP3 OH214704 0.008 9.548 1.347 0.0497 0.2757 0.1716 19377TIP3 H114705 0.101 9.528 1.337 0.6568 0.8232 3.5918 19377TIP3 H214706 -0.028 9.472 1.394 -1.3444 -0.0176 -1.2639 19378TIP3 OH214707 9.690 5.213 11.666 0.2454 -0.4456 -0.5429 19378TIP3 H114708 9.611 5.191 11.616 0.7761 -0.1259 -1.5517 19378TIP3 H214709 9.659 5.274 11.733 -0.5444 -1.1743 -0.2180 19379TIP3 OH214710 1.444 9.586 0.458 0.2925 -0.4744 -0.0175 19379TIP3 H114711 1.514 9.542 0.410 -0.0910 -2.4553 1.1517 19379TIP3 H214712 1.489 9.632 0.529 0.5024 -0.8821 0.1154 19380TIP3 OH214713 8.672 2.456 0.786 -0.4974 -0.3281 0.5036 19380TIP3 H114714 8.604 2.483 0.848 -0.4152 0.5333 0.2297 19380TIP3 H214715 8.633 2.382 0.739 -1.6710 0.7636 -0.3441 19381TIP3 OH214716 9.577 10.559 4.592 0.5094 0.4733 -0.8125 19381TIP3 H114717 9.486 10.544 4.620 0.2943 1.3821 -1.0084 19381TIP3 H214718 9.617 10.607 4.665 1.0824 -0.6449 -0.3643 19382TIP3 OH214719 9.505 7.111 13.045 -0.5794 -0.3377 -0.7889 19382TIP3 H114720 9.537 7.154 13.125 -0.4685 0.8564 -1.4552 19382TIP3 H214721 9.413 7.091 13.064 -0.1399 -1.5734 0.2322 19383TIP3 OH214722 10.269 4.721 9.658 0.4109 0.4901 -0.0785 19383TIP3 H114723 10.315 4.702 9.740 2.4009 1.7177 -0.8419 19383TIP3 H214724 10.269 4.637 9.611 1.0812 0.2691 0.3053 19384TIP3 OH214725 7.299 2.433 2.795 0.1887 -0.2537 0.0888 19384TIP3 H114726 7.376 2.393 2.834 1.6623 0.7998 -1.5624 19384TIP3 H214727 7.313 2.527 2.806 0.4140 0.0637 -2.3582 19385TIP3 OH214728 9.280 6.444 10.119 0.3505 -0.0473 0.0295 19385TIP3 H114729 9.364 6.472 10.083 -0.1523 -0.2754 -1.3735 19385TIP3 H214730 9.230 6.415 10.044 -0.7233 -0.6355 0.9388 19386TIP3 OH214731 4.705 10.119 13.261 -0.3603 0.8059 -0.0898 19386TIP3 H114732 4.705 10.142 13.354 -0.5013 0.2030 0.0594 19386TIP3 H214733 4.770 10.178 13.222 -0.1932 0.9591 0.4154 19387TIP3 OH214734 8.819 8.795 9.667 -0.0782 0.1045 -0.5511 19387TIP3 H114735 8.909 8.811 9.696 -0.3590 1.0522 -0.1583 19387TIP3 H214736 8.828 8.745 9.586 0.7934 -0.0552 -0.3660 19388TIP3 OH214737 10.054 1.236 12.678 -0.1251 -0.1137 0.2350 19388TIP3 H114738 10.113 1.293 12.727 0.2336 0.0910 -0.4191 19388TIP3 H214739 10.098 1.150 12.678 0.5093 0.1894 -0.7963 19389TIP3 OH214740 5.478 11.603 13.459 -0.2160 0.8246 -0.2130 19389TIP3 H114741 5.544 11.639 13.399 0.2268 0.3875 -0.0005 19389TIP3 H214742 5.464 11.514 13.427 -0.5564 0.8483 -0.1331 19390TIP3 OH214743 10.503 3.781 12.079 -0.0650 0.0832 -0.5751 19390TIP3 H114744 10.588 3.779 12.036 -0.1016 1.0433 -0.7208 19390TIP3 H214745 10.517 3.737 12.163 0.3283 -0.6311 -1.0138 19391TIP3 OH214746 9.755 6.791 0.559 -0.1903 -0.2955 0.1932 19391TIP3 H114747 9.699 6.868 0.563 -0.0271 0.0189 -2.4031 19391TIP3 H214748 9.844 6.825 0.563 -0.0833 -0.6616 2.3510 19392TIP3 OH214749 1.017 11.388 9.608 0.3923 0.1558 0.1810 19392TIP3 H114750 1.107 11.419 9.615 0.2031 0.5006 1.2532 19392TIP3 H214751 0.964 11.459 9.645 -0.2554 -0.3829 0.3179 19393TIP3 OH214752 9.883 9.726 10.641 0.8417 0.5475 -0.2396 19393TIP3 H114753 9.799 9.751 10.603 0.6041 -1.5800 -1.2948 19393TIP3 H214754 9.864 9.713 10.734 0.2399 1.0336 -0.2847 19394TIP3 OH214755 9.442 7.310 10.121 0.6532 0.3068 -0.0207 19394TIP3 H114756 9.355 7.293 10.158 1.1703 -0.8390 0.7167 19394TIP3 H214757 9.427 7.380 10.057 -1.0383 -0.7104 -0.8252 19395TIP3 OH214758 8.113 1.130 2.501 -0.8360 0.3746 0.0345 19395TIP3 H114759 8.018 1.122 2.511 -0.7806 -1.7482 -0.7440 19395TIP3 H214760 8.149 1.071 2.567 0.1010 3.0730 2.1395 19396TIP3 OH214761 1.351 11.438 1.540 0.1894 -0.0180 -0.6049 19396TIP3 H114762 1.345 11.501 1.612 1.4772 -0.5891 0.0544 19396TIP3 H214763 1.279 11.460 1.482 -0.6499 0.7139 0.6684 19397TIP3 OH214764 0.063 11.336 2.534 -0.0660 -0.1879 0.4072 19397TIP3 H114765 0.114 11.256 2.545 -0.9743 -1.0749 -1.4036 19397TIP3 H214766 0.127 11.407 2.546 1.7703 -1.2501 -2.1320 19398TIP3 OH214767 9.190 8.338 8.976 0.1542 -0.0121 -0.0246 19398TIP3 H114768 9.170 8.426 8.945 -0.8937 0.4916 1.9304 19398TIP3 H214769 9.151 8.280 8.909 -1.9608 1.0115 0.2269 19399TIP3 OH214770 6.842 10.828 1.029 -0.2030 -0.2703 0.0592 19399TIP3 H114771 6.930 10.822 0.993 -1.0580 -0.7183 -2.1284 19399TIP3 H214772 6.818 10.921 1.019 -0.1790 -0.2611 0.0934 19400TIP3 OH214773 7.148 8.303 8.688 0.0957 -0.1260 -0.5129 19400TIP3 H114774 7.084 8.235 8.709 0.8034 -0.3144 1.2066 19400TIP3 H214775 7.206 8.262 8.624 -0.1295 -0.7738 -0.3145 19401TIP3 OH214776 4.489 11.482 12.711 0.5471 0.5448 -0.0199 19401TIP3 H114777 4.513 11.475 12.804 0.7032 -0.0741 -0.1010 19401TIP3 H214778 4.562 11.442 12.665 -0.2889 -0.6806 -0.3200 19402TIP3 OH214779 1.455 2.294 2.808 0.0865 0.2274 -0.5100 19402TIP3 H114780 1.423 2.341 2.731 -1.0433 1.0790 0.4344 19402TIP3 H214781 1.421 2.205 2.798 -1.1902 0.6711 -0.3862 19403TIP3 OH214782 10.389 2.865 10.523 0.8491 0.1874 -0.0605 19403TIP3 H114783 10.395 2.840 10.615 0.3559 -2.0586 -0.5749 19403TIP3 H214784 10.297 2.889 10.510 0.5855 -0.8996 -0.2682 19404TIP3 OH214785 5.651 1.274 10.398 -0.6343 -0.3995 0.7998 19404TIP3 H114786 5.703 1.197 10.374 -0.1566 0.3421 -0.6535 19404TIP3 H214787 5.575 1.271 10.339 -0.4791 0.3707 0.5576 19405TIP3 OH214788 9.773 2.794 11.234 0.0864 0.6290 -0.8988 19405TIP3 H114789 9.769 2.882 11.195 2.7757 1.4703 0.4537 19405TIP3 H214790 9.834 2.746 11.178 0.2107 0.2980 -0.4863 19406TIP3 OH214791 6.880 3.382 2.007 0.0857 0.2324 -0.5090 19406TIP3 H114792 6.900 3.298 2.047 -0.2024 0.2542 -0.3201 19406TIP3 H214793 6.964 3.413 1.972 0.0055 -0.6293 -1.5269 19407TIP3 OH214794 1.026 4.857 11.939 -0.3755 -0.5305 -0.5993 19407TIP3 H114795 0.932 4.863 11.954 -0.1977 0.3782 0.2605 19407TIP3 H214796 1.038 4.772 11.896 -1.8261 0.3363 -2.9053 19408TIP3 OH214797 3.372 2.712 11.031 -0.5074 -0.5427 -0.4599 19408TIP3 H114798 3.433 2.775 10.992 -0.0170 0.2809 1.4816 19408TIP3 H214799 3.418 2.628 11.027 0.4203 -0.0890 0.1772 19409TIP3 OH214800 0.098 9.912 10.910 0.3333 0.1050 -0.2578 19409TIP3 H114801 0.135 10.000 10.897 -0.4575 0.9455 2.4597 19409TIP3 H214802 0.077 9.909 11.004 0.6161 -3.1292 -0.2075 19410TIP3 OH214803 8.791 1.239 12.810 -0.9373 -0.0829 0.6296 19410TIP3 H114804 8.761 1.283 12.890 -0.0720 1.5606 0.1045 19410TIP3 H214805 8.861 1.181 12.840 -0.7726 0.3456 1.1061 19411TIP3 OH214806 2.047 4.961 13.494 -0.2395 -0.1587 0.2712 19411TIP3 H114807 2.031 4.866 13.495 -0.7379 -0.1730 -2.5460 19411TIP3 H214808 1.961 5.000 13.506 -0.2161 -0.0588 0.1078 19412TIP3 OH214809 8.395 5.765 3.529 0.3316 -0.0136 0.2725 19412TIP3 H114810 8.444 5.845 3.548 -1.2676 0.4804 2.7928 19412TIP3 H214811 8.336 5.788 3.458 -0.8812 1.4455 1.6941 19413TIP3 OH214812 5.339 2.345 9.205 0.0657 -0.4097 0.0492 19413TIP3 H114813 5.243 2.341 9.213 0.1408 -0.6059 0.9912 19413TIP3 H214814 5.371 2.334 9.294 0.9236 2.5026 0.1759 19414TIP3 OH214815 9.796 3.977 13.466 -0.3257 0.0556 -0.3164 19414TIP3 H114816 9.805 3.889 13.503 -0.9423 -0.2659 -0.9070 19414TIP3 H214817 9.824 3.967 13.375 -1.0488 0.3139 -0.5722 19415TIP3 OH214818 5.678 2.528 11.786 0.3901 -0.2737 -0.1312 19415TIP3 H114819 5.706 2.466 11.719 0.3642 -1.2985 0.7673 19415TIP3 H214820 5.618 2.587 11.741 0.2091 -1.0663 -0.9570 19416TIP3 OH214821 6.468 6.521 2.128 0.3900 -0.5168 -0.5212 19416TIP3 H114822 6.564 6.528 2.134 0.3610 -0.7474 0.3122 19416TIP3 H214823 6.444 6.460 2.197 -0.4302 0.1520 -0.1989 19417TIP3 OH214824 5.380 1.689 12.635 -0.0253 0.6353 0.3377 19417TIP3 H114825 5.453 1.744 12.663 -0.8454 1.8338 0.1635 19417TIP3 H214826 5.397 1.671 12.543 -0.3832 1.6391 0.0659 19418TIP3 OH214827 9.755 2.833 0.593 -0.1307 -0.2004 -0.1510 19418TIP3 H114828 9.675 2.832 0.541 0.4415 -1.0483 -1.0639 19418TIP3 H214829 9.821 2.870 0.535 1.0037 -3.0994 -0.8708 19419TIP3 OH214830 5.817 9.895 13.038 0.2144 -0.5782 -0.4793 19419TIP3 H114831 5.881 9.920 12.972 -0.8831 1.8843 -0.7127 19419TIP3 H214832 5.758 9.835 12.993 1.1741 -1.2729 -0.8325 19420TIP3 OH214833 3.068 1.066 9.688 -0.3662 -0.0940 -0.8629 19420TIP3 H114834 3.047 1.149 9.730 0.1496 -0.6341 0.4813 19420TIP3 H214835 2.982 1.028 9.666 -0.6008 0.7872 -1.5219 19421TIP3 OH214836 2.572 4.696 0.052 0.4738 -0.1422 0.0866 19421TIP3 H114837 2.493 4.643 0.044 1.3991 -1.5105 -0.3398 19421TIP3 H214838 2.558 4.747 0.131 -1.5023 0.8496 -0.8123 19422TIP3 OH214839 9.924 4.929 0.476 0.1711 -0.0028 0.0465 19422TIP3 H114840 9.970 5.013 0.471 0.2432 -0.1047 -2.1488 19422TIP3 H214841 9.854 4.943 0.540 -1.0167 2.3735 -1.6416 19423TIP3 OH214842 7.754 2.784 8.767 0.0377 0.3862 -0.1699 19423TIP3 H114843 7.826 2.745 8.816 -0.0307 2.5858 1.8679 19423TIP3 H214844 7.769 2.758 8.676 2.8596 0.0431 0.3241 19424TIP3 OH214845 1.329 8.193 11.281 0.6333 0.3152 0.0864 19424TIP3 H114846 1.300 8.236 11.361 1.3431 0.4965 0.2439 19424TIP3 H214847 1.308 8.101 11.295 -0.2626 0.4979 0.0245 19425TIP3 OH214848 4.834 4.798 0.785 0.2899 0.4553 -0.4173 19425TIP3 H114849 4.774 4.747 0.839 1.8946 -0.0564 0.9474 19425TIP3 H214850 4.792 4.884 0.777 -0.6291 0.1028 0.4825 19426TIP3 OH214851 10.239 5.396 9.136 -0.2985 0.0528 -0.3455 19426TIP3 H114852 10.322 5.430 9.104 0.4356 -1.8552 -0.5944 19426TIP3 H214853 10.225 5.443 9.219 1.5544 -0.2928 0.2239 19427TIP3 OH214854 9.044 9.218 10.989 -0.6675 0.6237 -0.4600 19427TIP3 H114855 9.070 9.161 11.061 0.8995 0.5809 -1.0108 19427TIP3 H214856 8.981 9.166 10.939 0.5690 -0.5762 -0.8282 19428TIP3 OH214857 4.864 4.532 2.427 -0.4321 -0.0358 0.3961 19428TIP3 H114858 4.870 4.597 2.357 -0.4469 0.9816 1.2974 19428TIP3 H214859 4.807 4.573 2.492 -0.2503 -0.8647 1.0971 19429TIP3 OH214860 4.870 0.399 0.937 -0.1524 -0.1168 -0.1015 19429TIP3 H114861 4.946 0.367 0.985 0.3990 -0.0570 -0.9179 19429TIP3 H214862 4.871 0.350 0.855 -0.7872 0.1463 -0.2712 19430TIP3 OH214863 6.759 6.240 0.671 -0.4639 0.4955 -0.1911 19430TIP3 H114864 6.746 6.239 0.577 -0.1550 -0.3854 -0.2369 19430TIP3 H214865 6.853 6.223 0.682 -0.5843 0.1185 0.2819 19431TIP3 OH214866 10.838 5.264 10.815 0.3870 0.3220 0.6706 19431TIP3 H114867 10.836 5.185 10.761 -2.1737 0.5171 0.3375 19431TIP3 H214868 10.793 5.330 10.763 2.8912 2.2216 0.7426 19432TIP3 OH214869 9.578 10.764 13.274 -0.3331 -0.4122 0.0655 19432TIP3 H114870 9.609 10.834 13.217 0.3886 -1.4746 -0.8963 19432TIP3 H214871 9.502 10.728 13.229 0.3736 -1.4030 -0.3655 19433TIP3 OH214872 4.273 10.365 3.021 -0.4015 0.3271 0.5984 19433TIP3 H114873 4.268 10.273 2.993 1.3568 0.1117 0.8635 19433TIP3 H214874 4.194 10.378 3.073 -0.3309 -1.2722 1.1738 19434TIP3 OH214875 6.971 6.989 12.766 -0.1041 0.3183 0.0436 19434TIP3 H114876 6.980 7.043 12.687 1.1947 -1.1256 -0.8749 19434TIP3 H214877 7.054 7.001 12.811 -0.4439 0.3267 0.6670 19435TIP3 OH214878 4.697 7.813 9.057 0.0303 0.1769 0.0905 19435TIP3 H114879 4.764 7.745 9.049 -1.0548 -0.7500 -1.7743 19435TIP3 H214880 4.656 7.796 9.141 1.4798 0.1703 0.8308 19436TIP3 OH214881 7.849 0.818 3.053 -0.0108 0.0681 0.2146 19436TIP3 H114882 7.904 0.896 3.057 -0.8592 0.7021 -0.1755 19436TIP3 H214883 7.905 0.750 3.016 1.5807 -0.2786 3.0078 19437TIP3 OH214884 10.548 5.239 11.249 -0.6987 -0.3053 0.0094 19437TIP3 H114885 10.467 5.267 11.290 -0.3425 1.5094 -0.4322 19437TIP3 H214886 10.617 5.268 11.309 -0.3340 -1.7959 0.3632 19438TIP3 OH214887 9.426 11.455 1.064 0.3459 0.6222 -0.0233 19438TIP3 H114888 9.364 11.527 1.075 0.9799 0.9757 1.5851 19438TIP3 H214889 9.375 11.377 1.082 -0.0164 0.7764 -0.3679 19439TIP3 OH214890 6.605 1.587 10.328 -0.1046 -0.3048 0.1377 19439TIP3 H114891 6.552 1.627 10.260 -0.7337 -0.2962 0.6246 19439TIP3 H214892 6.694 1.591 10.294 -0.4970 -1.0345 -1.0380 19440TIP3 OH214893 8.321 7.299 4.080 -0.8513 0.1484 -0.3988 19440TIP3 H114894 8.261 7.302 4.006 -1.3000 0.6437 -0.0226 19440TIP3 H214895 8.266 7.320 4.156 -0.1644 0.7823 -0.0712 19441TIP3 OH214896 10.182 9.559 13.539 -0.3761 -0.4738 -0.0311 19441TIP3 H114897 10.256 9.602 13.495 -0.2724 0.4144 0.9810 19441TIP3 H214898 10.115 9.554 13.471 0.4823 -0.9847 -0.8710 19442TIP3 OH214899 0.888 1.467 4.676 0.4861 0.1004 -0.3062 19442TIP3 H114900 0.936 1.429 4.749 1.2265 -0.8458 -1.2461 19442TIP3 H214901 0.947 1.457 4.601 -0.9711 -0.6304 -1.4080 19443TIP3 OH214902 6.684 4.161 2.608 -0.0573 0.2209 -0.3545 19443TIP3 H114903 6.601 4.162 2.561 1.1663 0.0560 -2.6400 19443TIP3 H214904 6.708 4.068 2.613 -0.1567 0.2345 0.6229 19444TIP3 OH214905 0.513 0.975 10.339 -0.3506 0.3745 -0.3416 19444TIP3 H114906 0.433 1.009 10.299 -1.2898 -1.5744 -0.2298 19444TIP3 H214907 0.505 0.880 10.333 0.3142 -0.0120 2.7658 19445TIP3 OH214908 8.218 10.758 9.178 -0.1930 0.2289 -0.2647 19445TIP3 H114909 8.195 10.669 9.153 -0.1325 0.4259 -1.0395 19445TIP3 H214910 8.210 10.809 9.097 -1.2368 1.1289 0.3786 19446TIP3 OH214911 6.025 8.868 2.178 -0.1923 0.0738 -0.2504 19446TIP3 H114912 5.943 8.818 2.181 -0.0999 -0.1596 3.8512 19446TIP3 H214913 6.093 8.802 2.170 -0.2691 -0.0052 -0.2510 19447TIP3 OH214914 2.891 11.238 13.509 0.4128 -0.3309 0.2440 19447TIP3 H114915 2.974 11.211 13.470 0.3177 -1.0448 0.5324 19447TIP3 H214916 2.827 11.175 13.478 -0.2495 0.8059 -0.8110 19448TIP3 OH214917 4.152 11.344 3.627 0.0807 -0.2691 0.3274 19448TIP3 H114918 4.153 11.382 3.715 0.1032 -0.9807 0.6437 19448TIP3 H214919 4.226 11.283 3.627 -1.7097 -2.5764 0.8751 19449TIP3 OH214920 2.830 6.101 9.990 -0.0085 0.0121 0.0518 19449TIP3 H114921 2.736 6.098 9.975 0.0958 0.2436 -0.6957 19449TIP3 H214922 2.859 6.180 9.945 0.3397 0.7422 1.4914 19450TIP3 OH214923 2.718 6.674 11.778 -0.1570 0.4178 -0.4636 19450TIP3 H114924 2.649 6.628 11.729 -1.1703 3.5723 -2.2956 19450TIP3 H214925 2.800 6.636 11.746 -0.9344 -1.4649 -0.3472 19451TIP3 OH214926 10.127 1.378 1.940 -0.8312 0.0045 0.2307 19451TIP3 H114927 10.104 1.464 1.905 -2.5532 -0.8672 -0.9410 19451TIP3 H214928 10.213 1.390 1.979 -0.9696 2.2190 -0.0231 19452TIP3 OH214929 1.757 2.134 11.573 0.3629 0.7280 -0.7010 19452TIP3 H114930 1.746 2.218 11.619 -0.5036 0.4106 -0.3002 19452TIP3 H214931 1.758 2.069 11.643 -0.6570 0.2613 -1.1038 19453TIP3 OH214932 3.459 1.811 1.294 0.5083 -0.0259 -0.2197 19453TIP3 H114933 3.534 1.752 1.291 0.3210 -0.3588 1.1297 19453TIP3 H214934 3.491 1.892 1.254 1.0916 -0.6794 -1.0994 19454TIP3 OH214935 4.504 2.351 2.237 0.4386 -0.1655 -0.1241 19454TIP3 H114936 4.420 2.392 2.257 0.4096 -0.6781 0.9011 19454TIP3 H214937 4.504 2.271 2.290 1.3889 -0.3882 -0.4461 19455TIP3 OH214938 10.940 4.772 12.312 0.2153 0.0733 0.2016 19455TIP3 H114939 11.008 4.705 12.314 -2.1769 -2.8098 -2.6243 19455TIP3 H214940 10.880 4.748 12.383 -0.1601 -0.2598 -0.2195 19456TIP3 OH214941 3.650 10.229 10.893 -0.9432 0.1460 0.7786 19456TIP3 H114942 3.612 10.167 10.831 -0.2421 0.6701 -0.2006 19456TIP3 H214943 3.622 10.315 10.863 -0.9271 0.3849 1.4293 19457TIP3 OH214944 0.660 6.550 10.509 -0.0260 -0.5170 0.2284 19457TIP3 H114945 0.745 6.569 10.550 0.1871 -0.8654 -0.0422 19457TIP3 H214946 0.628 6.473 10.556 0.6172 -1.4540 -0.7967 19458TIP3 OH214947 2.296 10.927 9.524 0.1626 0.3359 -0.4958 19458TIP3 H114948 2.319 10.854 9.466 0.9696 1.3018 -1.4283 19458TIP3 H214949 2.228 10.975 9.477 -0.8267 -0.1372 0.3983 19459TIP3 OH214950 3.402 5.113 5.087 0.5277 -0.5109 0.3796 19459TIP3 H114951 3.353 5.194 5.100 -0.1959 -0.8408 -0.2436 19459TIP3 H214952 3.485 5.141 5.049 -0.5986 -0.1849 -2.0391 19460TIP3 OH214953 8.820 4.869 11.776 0.5051 0.1721 -0.5133 19460TIP3 H114954 8.867 4.832 11.701 0.1867 -0.3156 -0.4706 19460TIP3 H214955 8.736 4.824 11.777 1.2593 -1.3205 1.3557 19461TIP3 OH214956 4.961 8.400 3.840 0.4033 -0.2652 0.7637 19461TIP3 H114957 5.011 8.370 3.916 0.7871 0.4672 0.8128 19461TIP3 H214958 5.026 8.443 3.784 -0.1760 0.7580 0.8609 19462TIP3 OH214959 8.760 1.212 9.139 -0.2516 -0.3839 0.5760 19462TIP3 H114960 8.760 1.292 9.191 1.6443 0.2080 -0.2165 19462TIP3 H214961 8.798 1.239 9.055 -0.5653 -1.9026 -0.0878 19463TIP3 OH214962 8.597 10.964 1.008 0.0325 0.0561 -0.6020 19463TIP3 H114963 8.530 10.939 1.072 -0.3136 0.1557 -0.9201 19463TIP3 H214964 8.654 10.888 1.002 1.9052 1.1014 2.1178 19464TIP3 OH214965 5.487 0.226 0.444 0.5865 0.3188 -0.6554 19464TIP3 H114966 5.522 0.165 0.509 0.7821 1.5316 0.4102 19464TIP3 H214967 5.395 0.200 0.434 0.5966 0.0196 -0.0102 19465TIP3 OH214968 1.761 11.218 9.371 0.4067 0.3589 -0.0339 19465TIP3 H114969 1.808 11.247 9.292 -0.6385 1.6369 -0.2211 19465TIP3 H214970 1.762 11.294 9.429 1.3203 -0.6234 1.2976 19466TIP3 OH214971 7.785 9.429 13.458 -0.2701 0.1791 0.2642 19466TIP3 H114972 7.808 9.522 13.462 1.1383 -0.0540 -1.1816 19466TIP3 H214973 7.867 9.383 13.474 -0.6818 -0.7900 -0.3194 19467TIP3 OH214974 1.739 3.562 8.445 -0.2364 0.0508 -0.0604 19467TIP3 H114975 1.774 3.474 8.428 -1.5794 -0.3305 -0.9352 19467TIP3 H214976 1.803 3.601 8.505 0.4791 -1.4550 0.2148 19468TIP3 OH214977 1.935 1.571 4.723 0.0508 0.8142 -0.5818 19468TIP3 H114978 2.024 1.537 4.722 0.5295 2.0135 -0.9224 19468TIP3 H214979 1.932 1.629 4.800 -1.2428 -1.1928 0.9855 19469TIP3 OH214980 10.163 3.621 3.774 -0.0535 0.1565 0.1433 19469TIP3 H114981 10.222 3.624 3.848 1.2278 0.3403 -0.8537 19469TIP3 H214982 10.077 3.599 3.812 0.7406 -0.6400 1.5513 19470TIP3 OH214983 10.762 7.533 10.542 0.0137 0.5883 -0.2873 19470TIP3 H114984 10.795 7.593 10.609 0.7688 0.5516 -0.6126 19470TIP3 H214985 10.668 7.547 10.541 -0.0955 0.1724 1.1931 19471TIP3 OH214986 0.930 8.563 9.693 -0.3722 -0.3293 0.0838 19471TIP3 H114987 0.862 8.571 9.625 -1.5463 0.3735 1.2948 19471TIP3 H214988 0.895 8.500 9.755 0.7130 -0.9949 0.0477 19472TIP3 OH214989 4.612 1.322 13.389 0.1873 0.2046 -0.3001 19472TIP3 H114990 4.671 1.364 13.327 -1.6308 1.6939 -1.1374 19472TIP3 H214991 4.607 1.384 13.462 0.6616 -0.5420 0.3852 19473TIP3 OH214992 9.482 11.048 1.963 0.1286 -0.3790 0.2538 19473TIP3 H114993 9.446 10.994 2.034 -0.2060 0.5495 0.8061 19473TIP3 H214994 9.422 11.034 1.890 -0.6354 0.1562 0.7655 19474TIP3 OH214995 9.095 2.550 12.697 -0.1283 -0.7064 -0.1572 19474TIP3 H114996 9.085 2.531 12.604 0.5185 1.8493 -0.8357 19474TIP3 H214997 9.164 2.490 12.726 -0.9822 -2.1889 -1.0560 19475TIP3 OH214998 2.337 1.921 13.034 -0.1279 1.0975 0.2572 19475TIP3 H114999 2.362 1.831 13.017 0.0841 0.9322 1.3933 19475TIP3 H215000 2.296 1.950 12.952 -1.1072 -0.3384 0.2028 19476TIP3 OH215001 7.733 6.699 8.975 -0.3131 -0.2523 0.0581 19476TIP3 H115002 7.815 6.701 9.024 -0.5273 -1.2022 0.4688 19476TIP3 H215003 7.732 6.782 8.927 1.0229 -0.3438 -0.1769 19477TIP3 OH215004 3.494 0.090 4.176 -0.4978 -0.3398 -0.1274 19477TIP3 H115005 3.437 0.027 4.131 0.8631 -0.1636 -2.2199 19477TIP3 H215006 3.579 0.080 4.134 1.3842 -1.1945 3.4041 19478TIP3 OH215007 8.447 11.352 0.960 -0.3499 0.4090 0.0701 19478TIP3 H115008 8.450 11.440 0.996 0.4810 0.6722 -0.6042 19478TIP3 H215009 8.424 11.365 0.867 -1.7939 -0.2018 0.3101 19479TIP3 OH215010 2.142 0.192 12.854 0.2596 -0.4698 -0.3919 19479TIP3 H115011 2.176 0.112 12.814 1.0350 -0.9525 1.1626 19479TIP3 H215012 2.094 0.161 12.931 -0.6747 0.4718 -0.5789 19480TIP3 OH215013 8.410 5.002 2.220 0.0371 -0.1956 -0.5671 19480TIP3 H115014 8.342 4.934 2.220 -1.1888 0.9763 -0.7426 19480TIP3 H215015 8.371 5.074 2.270 1.1470 0.5270 -0.7103 19481TIP3 OH215016 1.987 2.142 10.164 0.3050 0.3222 0.0724 19481TIP3 H115017 1.954 2.232 10.160 -2.6435 -0.5442 1.5288 19481TIP3 H215018 2.034 2.138 10.248 -0.9779 0.1511 0.8121 19482TIP3 OH215019 8.015 11.550 3.025 -0.6839 -0.6634 0.5654 19482TIP3 H115020 8.094 11.498 3.040 -1.2986 -1.7003 0.3519 19482TIP3 H215021 7.987 11.525 2.936 -0.9962 0.0286 0.4676 19483TIP3 OH215022 7.082 5.494 2.552 -0.4162 -0.0279 -0.8686 19483TIP3 H115023 6.996 5.471 2.588 -0.3059 1.1069 0.2052 19483TIP3 H215024 7.079 5.589 2.544 1.9567 0.5371 2.6613 19484TIP3 OH215025 0.077 4.342 10.822 0.2979 0.3463 0.0919 19484TIP3 H115026 -0.012 4.373 10.838 0.0692 -0.3027 0.0970 19484TIP3 H215027 0.133 4.413 10.854 -0.2059 0.5161 0.6111 19485TIP3 OH215028 1.547 4.010 2.590 0.0171 0.2113 0.4666 19485TIP3 H115029 1.619 4.068 2.616 -0.7731 0.9565 1.0356 19485TIP3 H215030 1.489 4.009 2.665 -0.3690 -0.7217 0.1652 19486TIP3 OH215031 7.473 7.250 3.000 -0.4301 0.6127 -0.8188 19486TIP3 H115032 7.533 7.316 2.963 2.2100 -0.8015 0.6885 19486TIP3 H215033 7.450 7.195 2.925 0.3736 1.0503 -1.4067 19487TIP3 OH215034 5.114 0.910 11.739 0.5947 -0.1036 -0.0811 19487TIP3 H115035 5.196 0.870 11.711 1.4836 1.0356 0.8157 19487TIP3 H215036 5.103 0.986 11.681 -0.8709 -1.2939 -1.4969 19488TIP3 OH215037 4.703 8.499 3.875 0.9225 0.4832 0.1698 19488TIP3 H115038 4.675 8.486 3.965 2.4315 0.4376 0.6705 19488TIP3 H215039 4.795 8.470 3.874 0.7352 -0.1946 -1.5510 19489TIP3 OH215040 6.650 10.897 0.728 0.7106 -0.3382 0.0371 19489TIP3 H115041 6.682 10.810 0.754 2.1721 0.7136 1.9608 19489TIP3 H215042 6.555 10.891 0.736 0.8399 -1.5271 0.9091 19490TIP3 OH215043 8.403 2.901 2.439 -0.4612 0.4909 -0.0711 19490TIP3 H115044 8.423 2.994 2.451 -0.5058 0.3689 1.1197 19490TIP3 H215045 8.387 2.868 2.528 -0.4360 -0.6594 -0.4674 19491TIP3 OH215046 8.173 11.605 2.252 -0.0948 -0.8994 0.0741 19491TIP3 H115047 8.147 11.531 2.197 1.0355 -0.3977 -1.1900 19491TIP3 H215048 8.091 11.642 2.283 -0.7921 -1.0560 -1.4952 19492TIP3 OH215049 7.398 3.561 2.106 0.3739 -0.5601 -0.0820 19492TIP3 H115050 7.383 3.645 2.061 0.6396 0.5319 1.7516 19492TIP3 H215051 7.466 3.580 2.170 0.0395 -2.0427 0.7674 19493TIP3 OH215052 10.139 3.695 13.202 0.1822 -0.5043 -0.5893 19493TIP3 H115053 10.100 3.667 13.285 -1.4160 1.6669 -0.5172 19493TIP3 H215054 10.117 3.624 13.141 0.8781 -1.8621 0.6599 19494TIP3 OH215055 11.622 9.501 12.144 -0.1501 0.1458 0.3358 19494TIP3 H115056 11.553 9.440 12.171 -0.6006 0.7663 0.6379 19494TIP3 H215057 11.698 9.446 12.127 0.2478 -0.3045 3.0837 19495TIP3 OH215058 9.328 9.857 13.473 0.5199 -0.1694 0.1435 19495TIP3 H115059 9.281 9.917 13.530 -2.2007 -2.4015 0.4403 19495TIP3 H215060 9.390 9.811 13.531 0.3660 0.1398 0.5535 19496TIP3 OH215061 5.152 9.609 11.326 -0.1033 0.0745 -0.1906 19496TIP3 H115062 5.180 9.624 11.236 0.6080 1.6137 0.2526 19496TIP3 H215063 5.202 9.532 11.354 1.3537 0.9110 -0.4202 19497TIP3 OH215064 2.820 4.174 10.734 -0.5042 0.0860 0.0549 19497TIP3 H115065 2.771 4.098 10.766 -0.7882 0.2195 -0.0613 19497TIP3 H215066 2.793 4.246 10.791 -0.1237 0.0694 0.2588 19498TIP3 OH215067 6.742 1.518 13.216 -0.6127 -0.1446 0.1794 19498TIP3 H115068 6.691 1.557 13.287 -2.2896 -1.4008 -0.2798 19498TIP3 H215069 6.790 1.446 13.257 1.1574 1.2405 0.6794 19499TIP3 OH215070 6.451 9.131 1.163 -0.0584 -0.0506 0.0731 19499TIP3 H115071 6.512 9.203 1.179 -0.9842 0.8616 -0.3917 19499TIP3 H215072 6.391 9.134 1.237 0.4084 -0.9250 0.5097 19500TIP3 OH215073 3.323 0.083 9.636 -0.3473 -0.2070 -0.3020 19500TIP3 H115074 3.326 0.179 9.628 1.3227 -0.1273 0.8336 19500TIP3 H215075 3.249 0.066 9.694 -0.9138 0.3607 -0.8405 19501TIP3 OH215076 3.190 9.007 2.697 0.2872 0.0886 -0.0775 19501TIP3 H115077 3.220 8.916 2.689 2.3162 0.5501 1.6149 19501TIP3 H215078 3.158 9.014 2.786 1.0203 1.2645 0.1106 19502TIP3 OH215079 8.463 5.904 0.953 0.0286 0.1465 -0.3223 19502TIP3 H115080 8.418 5.902 0.868 -1.7110 3.8941 0.3330 19502TIP3 H215081 8.543 5.953 0.936 0.1392 0.0916 0.0490 19503TIP3 OH215082 2.660 1.269 2.697 -0.4529 0.0123 -0.2643 19503TIP3 H115083 2.645 1.175 2.689 -2.0762 0.1275 0.8204 19503TIP3 H215084 2.710 1.293 2.619 -0.5166 -1.6534 -0.8446 19504TIP3 OH215085 1.370 5.339 11.642 0.1835 0.0719 0.0470 19504TIP3 H115086 1.320 5.291 11.576 -1.0608 2.5299 -0.9355 19504TIP3 H215087 1.412 5.271 11.694 -1.0782 -2.0357 -1.5027 19505TIP3 OH215088 8.361 1.709 3.604 -0.6840 -0.0045 -0.3684 19505TIP3 H115089 8.314 1.726 3.522 -0.7622 0.2651 -0.2692 19505TIP3 H215090 8.383 1.796 3.637 1.7300 -0.1198 -1.4627 19506TIP3 OH215091 4.644 3.202 8.792 0.3551 -0.1275 -0.0777 19506TIP3 H115092 4.636 3.290 8.757 0.6131 -0.0786 -0.0171 19506TIP3 H215093 4.562 3.187 8.839 1.4341 1.1910 2.4165 19507TIP3 OH215094 8.009 11.074 13.499 -0.1296 -0.5473 -0.5778 19507TIP3 H115095 7.991 11.049 13.589 0.0006 -0.5289 -0.5465 19507TIP3 H215096 7.933 11.126 13.473 0.4815 0.6332 -0.0328 19508TIP3 OH215097 10.622 3.667 1.318 0.3149 -0.0604 -0.2038 19508TIP3 H115098 10.538 3.650 1.274 0.3184 -0.6487 0.0072 19508TIP3 H215099 10.630 3.763 1.318 -0.4984 0.0199 0.0412 19509TIP3 OH215100 3.993 6.197 11.712 -0.0438 0.1995 -0.7587 19509TIP3 H115101 4.082 6.209 11.746 -0.0583 -2.2486 0.3894 19509TIP3 H215102 4.004 6.138 11.638 -0.7541 -0.8199 -0.0824 19510TIP3 OH215103 1.258 5.905 3.144 0.1468 0.2358 -0.7474 19510TIP3 H115104 1.212 5.957 3.078 -2.0294 1.8124 1.7988 19510TIP3 H215105 1.194 5.892 3.214 2.4654 -0.8176 1.3575 19511TIP3 OH215106 0.049 2.557 5.115 0.0415 0.3556 -0.2536 19511TIP3 H115107 0.135 2.562 5.073 0.7190 0.7493 1.1554 19511TIP3 H215108 0.053 2.477 5.168 -1.1676 -0.6945 -1.6255 19512TIP3 OH215109 1.620 2.281 3.517 0.4603 -0.2844 0.6463 19512TIP3 H115110 1.605 2.351 3.579 0.8277 -0.2805 0.7300 19512TIP3 H215111 1.710 2.293 3.487 0.3953 -0.4806 0.3614 19513TIP3 OH215112 0.696 7.612 1.189 -0.2293 -0.5729 0.1935 19513TIP3 H115113 0.666 7.696 1.225 -2.8449 -0.6561 -1.5395 19513TIP3 H215114 0.674 7.548 1.257 -0.9185 -0.2133 0.3121 19514TIP3 OH215115 10.062 4.362 13.205 0.8332 0.3433 -0.0374 19514TIP3 H115116 10.114 4.395 13.279 0.6555 0.2092 0.1487 19514TIP3 H215117 9.982 4.414 13.206 0.2436 -0.5399 0.6828 19515TIP3 OH215118 6.313 4.084 9.189 -0.2748 0.2041 -0.4734 19515TIP3 H115119 6.299 4.177 9.207 -0.2920 -0.0889 1.2052 19515TIP3 H215120 6.309 4.077 9.094 1.1726 2.1510 -0.7494 19516TIP3 OH215121 5.763 9.648 0.837 -0.3539 0.1463 -0.2580 19516TIP3 H115122 5.756 9.592 0.760 0.6549 -2.0884 1.1686 19516TIP3 H215123 5.709 9.605 0.903 1.1503 0.2876 1.1500 19517TIP3 OH215124 9.939 0.367 7.937 0.4456 0.0254 -0.5726 19517TIP3 H115125 9.971 0.278 7.924 -0.2741 -0.5877 1.4725 19517TIP3 H215126 9.844 0.359 7.930 0.4486 0.9427 -1.8999 19518TIP3 OH215127 0.973 0.387 2.916 -0.0180 -0.1361 0.8673 19518TIP3 H115128 1.010 0.474 2.928 -0.9473 0.2181 1.2294 19518TIP3 H215129 0.882 0.395 2.944 -0.2740 -1.0823 0.3621 19519TIP3 OH215130 10.168 10.286 3.402 0.1183 0.4153 -0.4087 19519TIP3 H115131 10.087 10.251 3.440 -0.3390 -0.2770 -1.9259 19519TIP3 H215132 10.156 10.275 3.308 1.4191 1.5800 -0.7344 19520TIP3 OH215133 9.942 8.336 2.226 -0.1250 -0.1603 0.3356 19520TIP3 H115134 10.021 8.387 2.242 0.5215 -0.9340 -0.2878 19520TIP3 H215135 9.892 8.344 2.307 -0.5902 2.3435 -0.1175 19521TIP3 OH215136 2.763 8.335 1.837 -0.5584 -0.1723 -0.1768 19521TIP3 H115137 2.829 8.294 1.892 0.8429 0.6010 -1.2167 19521TIP3 H215138 2.808 8.409 1.796 -2.5635 1.5081 0.4631 19522TIP3 OH215139 0.864 7.306 11.630 -0.2154 0.1238 -0.2114 19522TIP3 H115140 0.776 7.270 11.622 -0.1494 0.0628 -0.7280 19522TIP3 H215141 0.880 7.349 11.546 0.3046 0.0028 -0.1809 19523TIP3 OH215142 7.379 6.020 1.386 0.6084 -0.3639 0.7135 19523TIP3 H115143 7.474 6.010 1.385 0.6305 -0.5054 2.2111 19523TIP3 H215144 7.354 6.013 1.478 -0.7514 0.7695 0.4792 19524TIP3 OH215145 8.184 9.475 1.417 -0.2746 -0.6688 -0.1345 19524TIP3 H115146 8.252 9.414 1.446 -0.5326 -1.9553 -2.0614 19524TIP3 H215147 8.115 9.419 1.381 0.0563 0.6930 -3.2639 19525TIP3 OH215148 3.525 6.825 10.428 -0.2740 -0.1343 0.4199 19525TIP3 H115149 3.530 6.822 10.332 -1.7574 -1.3515 0.3317 19525TIP3 H215150 3.602 6.778 10.458 -1.1193 -2.0749 -0.2763 19526TIP3 OH215151 2.789 8.946 0.618 -0.1739 -0.5816 0.4501 19526TIP3 H115152 2.796 9.015 0.685 -0.0744 -0.3283 0.1836 19526TIP3 H215153 2.876 8.943 0.578 -0.3654 -0.3995 0.0116 19527TIP3 OH215154 10.545 4.444 9.741 -0.2139 -0.0370 0.1553 19527TIP3 H115155 10.614 4.458 9.806 -2.0094 -0.4736 2.2340 19527TIP3 H215156 10.529 4.350 9.743 0.2689 -0.1928 -1.5828 19528TIP3 OH215157 0.616 2.386 4.126 -0.0462 -0.1887 -0.3401 19528TIP3 H115158 0.685 2.408 4.063 0.5837 0.0136 0.4172 19528TIP3 H215159 0.565 2.319 4.082 -1.2957 1.8523 -2.2294 19529TIP3 OH215160 0.651 11.427 10.580 0.0159 0.4590 0.1496 19529TIP3 H115161 0.661 11.359 10.512 1.3134 1.8567 -1.1273 19529TIP3 H215162 0.566 11.408 10.620 -0.8880 -0.3373 -1.9846 19530TIP3 OH215163 0.585 4.064 2.901 -0.1721 0.7463 0.3057 19530TIP3 H115164 0.635 4.071 2.820 -0.4667 -1.7990 -0.1752 19530TIP3 H215165 0.504 4.112 2.884 -2.2578 -3.2290 -2.7277 19531TIP3 OH215166 11.567 1.671 1.463 0.1362 -0.0998 -0.3262 19531TIP3 H115167 11.603 1.664 1.375 -0.3952 -4.0749 -0.4185 19531TIP3 H215168 11.643 1.672 1.521 0.4845 -0.6893 -0.7650 19532TIP3 OH215169 4.999 0.132 10.964 -0.2295 -0.6545 -0.3612 19532TIP3 H115170 5.000 0.037 10.963 1.1900 -0.9558 4.4134 19532TIP3 H215171 4.921 0.155 11.015 0.8836 0.5648 0.8536 19533TIP3 OH215172 7.157 2.900 0.576 -0.1887 -0.7584 0.4528 19533TIP3 H115173 7.202 2.937 0.652 0.6390 0.1886 -0.4670 19533TIP3 H215174 7.212 2.827 0.549 -1.4146 -2.2430 1.7970 19534TIP3 OH215175 5.275 2.142 10.618 -0.1969 -0.2099 0.4398 19534TIP3 H115176 5.365 2.166 10.642 1.3360 -0.4814 -4.0149 19534TIP3 H215177 5.285 2.068 10.559 -3.0668 1.2847 -2.2242 19535TIP3 OH215178 8.252 5.916 0.226 0.0658 -0.0738 -0.2335 19535TIP3 H115179 8.208 5.898 0.143 -1.8711 0.6660 0.5903 19535TIP3 H215180 8.212 5.997 0.257 3.2995 1.6986 -0.2714 19536TIP3 OH215181 10.394 4.544 0.840 0.3431 -0.0659 0.1492 19536TIP3 H115182 10.423 4.474 0.780 -2.1426 0.2683 -1.6014 19536TIP3 H215183 10.475 4.583 0.872 1.8366 -0.4441 -2.8297 19537TIP3 OH215184 5.776 3.980 2.795 -0.2538 -0.3765 0.2084 19537TIP3 H115185 5.779 3.888 2.822 0.3227 -0.4646 -0.1358 19537TIP3 H215186 5.840 4.023 2.851 -2.6549 0.4281 2.5323 19538TIP3 OH215187 9.581 9.683 8.887 1.0682 -0.6748 0.4604 19538TIP3 H115188 9.646 9.691 8.818 0.1461 -0.4612 -0.4007 19538TIP3 H215189 9.553 9.592 8.884 -1.1102 -0.0251 -1.4737 19539TIP3 OH215190 0.684 8.190 9.209 -0.4535 0.1812 -0.4433 19539TIP3 H115191 0.762 8.212 9.259 -1.2954 2.7669 -0.0968 19539TIP3 H215192 0.707 8.112 9.160 2.0602 0.4236 0.2530 19540TIP3 OH215193 2.691 6.619 1.614 -0.5431 0.6030 -0.1416 19540TIP3 H115194 2.715 6.609 1.521 -0.5961 -1.4509 0.0088 19540TIP3 H215195 2.606 6.575 1.621 0.3611 -1.0573 1.2159 19541TIP3 OH215196 9.969 10.466 10.063 0.1052 0.0678 0.1591 19541TIP3 H115197 9.976 10.403 9.991 -0.9771 -0.4569 0.4979 19541TIP3 H215198 9.948 10.549 10.020 -1.4622 -0.4284 -0.0971 19542TIP3 OH215199 2.556 3.637 9.577 0.0340 0.3983 0.0786 19542TIP3 H115200 2.481 3.695 9.591 0.6695 1.5124 -0.9399 19542TIP3 H215201 2.631 3.689 9.605 0.5469 -0.2479 -0.0864 19543TIP3 OH215202 7.453 9.349 2.755 -0.7304 -0.1503 -0.0971 19543TIP3 H115203 7.376 9.322 2.805 -0.0787 -0.2660 0.8729 19543TIP3 H215204 7.525 9.341 2.817 0.0652 -0.0470 -0.9954 19544TIP3 OH215205 5.336 5.776 3.381 -0.0629 -0.0930 0.0177 19544TIP3 H115206 5.343 5.864 3.418 -1.3135 -0.1387 0.3830 19544TIP3 H215207 5.258 5.779 3.325 -0.6449 -1.2058 0.7292 19545TIP3 OH215208 3.047 2.833 3.259 -0.5869 -0.4579 0.8893 19545TIP3 H115209 3.117 2.805 3.319 0.4370 1.0912 0.4747 19545TIP3 H215210 2.966 2.802 3.300 -0.0511 1.5798 3.7356 19546TIP3 OH215211 8.892 8.581 3.081 0.3519 -0.1042 0.4523 19546TIP3 H115212 8.987 8.590 3.068 0.1933 -0.3721 -1.0148 19546TIP3 H215213 8.854 8.653 3.031 -0.3122 -1.3479 -0.9060 19547TIP3 OH215214 7.993 3.582 4.007 -0.1970 0.3671 -0.0615 19547TIP3 H115215 8.044 3.663 4.011 -0.7511 0.6816 1.1551 19547TIP3 H215216 8.058 3.514 3.993 0.3983 0.9116 0.0062 19548TIP3 OH215217 5.014 8.453 11.031 -0.5840 0.0801 0.3960 19548TIP3 H115218 4.955 8.378 11.031 -0.6664 0.1394 -0.4233 19548TIP3 H215219 5.102 8.415 11.034 -0.5716 -0.1239 -1.3437 19549TIP3 OH215220 1.974 9.630 12.434 0.4207 -0.1965 0.3834 19549TIP3 H115221 2.001 9.714 12.472 -1.8609 0.6289 0.3603 19549TIP3 H215222 1.978 9.644 12.339 -0.2560 -0.0034 0.3815 19550TIP3 OH215223 0.041 5.829 3.097 -0.3812 0.1395 -0.1060 19550TIP3 H115224 0.020 5.752 3.045 -1.1545 -0.0476 0.4628 19550TIP3 H215225 -0.043 5.875 3.106 -0.3441 -0.0212 1.2606 19551TIP3 OH215226 0.764 1.642 4.090 0.1376 -0.3359 0.4540 19551TIP3 H115227 0.793 1.599 4.171 0.4017 -0.3773 0.3358 19551TIP3 H215228 0.844 1.667 4.045 0.0025 -0.9564 -0.1461 19552TIP3 OH215229 3.081 8.639 11.410 0.0289 0.0887 0.5360 19552TIP3 H115230 3.166 8.632 11.365 -0.3100 -0.4600 -0.0260 19552TIP3 H215231 3.055 8.549 11.427 -0.5327 0.2470 0.5406 19553TIP3 OH215232 10.332 4.158 12.859 -0.7040 -0.1743 -0.5401 19553TIP3 H115233 10.336 4.062 12.856 0.8138 -0.1752 0.4504 19553TIP3 H215234 10.390 4.187 12.789 2.0619 -0.0523 1.6583 19554TIP3 OH215235 7.501 1.627 10.803 0.4354 -0.0417 0.2452 19554TIP3 H115236 7.436 1.652 10.738 -0.5414 -1.2823 0.6984 19554TIP3 H215237 7.578 1.600 10.752 1.1304 2.6596 -0.2653 19555TIP3 OH215238 8.594 6.508 0.637 0.4601 -0.5965 -0.7906 19555TIP3 H115239 8.682 6.513 0.600 0.2679 0.6812 -1.1138 19555TIP3 H215240 8.536 6.527 0.564 0.1148 3.1009 0.2438 19556TIP3 OH215241 10.601 9.878 12.158 -0.5080 0.0827 -0.2092 19556TIP3 H115242 10.637 9.894 12.070 1.2467 -1.0985 0.2430 19556TIP3 H215243 10.643 9.944 12.213 0.1107 -0.5560 0.1063 19557TIP3 OH215244 10.111 1.208 2.923 -0.0347 -0.1493 -0.0336 19557TIP3 H115245 10.120 1.126 2.874 -1.6704 -0.2497 -0.2135 19557TIP3 H215246 10.132 1.184 3.013 -0.0205 -0.6564 -0.1680 19558TIP3 OH215247 8.195 6.087 2.500 0.4619 0.0383 0.8457 19558TIP3 H115248 8.154 6.152 2.557 1.3685 0.5032 0.9788 19558TIP3 H215249 8.185 6.124 2.412 -2.9352 -1.6888 0.3155 19559TIP3 OH215250 9.654 7.079 0.199 -0.2401 -0.7830 0.3290 19559TIP3 H115251 9.736 7.073 0.249 0.8574 0.9146 -1.1467 19559TIP3 H215252 9.626 7.170 0.211 0.5998 0.0079 -2.8148 19560TIP3 OH215253 3.554 5.569 4.064 0.3193 -0.0419 -0.3345 19560TIP3 H115254 3.642 5.560 4.029 1.0391 -2.2198 1.7537 19560TIP3 H215255 3.567 5.588 4.157 -1.4311 0.0790 -0.0743 19561TIP3 OH215256 2.837 9.083 4.630 -0.2260 -0.3974 -0.8140 19561TIP3 H115257 2.789 9.086 4.712 -2.3901 -0.9152 -1.9828 19561TIP3 H215258 2.881 8.998 4.631 1.7757 0.5738 0.7909 19562TIP3 OH215259 11.058 8.010 13.588 -0.8622 -0.1750 0.1417 19562TIP3 H115260 11.102 7.990 13.505 -0.3800 0.0138 0.3442 19562TIP3 H215261 10.994 8.078 13.566 -0.7258 -0.1164 -0.0776 19563TIP3 OH215262 3.038 6.437 3.562 0.7380 -0.5361 0.1727 19563TIP3 H115263 3.005 6.354 3.599 0.7008 -1.9889 -2.8543 19563TIP3 H215264 3.131 6.422 3.550 0.5126 -0.6740 -1.5763 19564TIP3 OH215265 1.306 0.908 12.841 -0.2209 -0.0840 0.2746 19564TIP3 H115266 1.270 0.995 12.826 1.0796 0.4518 0.0725 19564TIP3 H215267 1.358 0.890 12.763 0.1409 -0.6988 0.6484 19565TIP3 OH215268 6.455 1.111 0.678 -0.1701 0.1748 -0.2355 19565TIP3 H115269 6.509 1.169 0.625 -1.2452 -0.5314 -2.2213 19565TIP3 H215270 6.516 1.043 0.708 0.4820 0.6537 -0.4423 19566TIP3 OH215271 5.890 0.436 0.949 -0.2049 -0.3745 0.0273 19566TIP3 H115272 5.879 0.438 0.853 1.9208 1.6408 -0.2679 19566TIP3 H215273 5.948 0.362 0.965 -1.1465 -1.1680 -0.1333 19567TIP3 OH215274 8.805 8.110 11.782 0.1031 0.1996 0.0263 19567TIP3 H115275 8.743 8.040 11.802 0.5719 -0.4344 -0.6873 19567TIP3 H215276 8.790 8.129 11.689 -0.1261 1.1599 0.2528 19568TIP3 OH215277 7.139 11.486 11.701 -0.0873 0.0803 0.6173 19568TIP3 H115278 7.184 11.566 11.730 0.6792 -0.0923 -0.0576 19568TIP3 H215279 7.200 11.446 11.639 -0.7585 -0.6850 0.4424 19569TIP3 OH215280 5.564 4.655 3.180 0.3088 -0.2390 -0.0034 19569TIP3 H115281 5.498 4.610 3.127 -1.4764 -0.4307 2.2227 19569TIP3 H215282 5.583 4.594 3.251 -1.4731 1.9712 2.5800 19570TIP3 OH215283 4.684 10.643 4.088 -0.1218 0.8102 0.2131 19570TIP3 H115284 4.621 10.615 4.154 0.2695 -3.8534 -1.0139 19570TIP3 H215285 4.768 10.612 4.120 0.1786 -0.9616 -1.9809 19571TIP3 OH215286 4.388 4.080 2.729 0.2684 -0.8830 -0.1750 19571TIP3 H115287 4.480 4.053 2.733 0.2504 -1.2273 -1.6963 19571TIP3 H215288 4.353 4.055 2.815 1.2494 -2.0446 -0.0861 19572TIP3 OH215289 3.922 6.145 13.013 -0.2462 0.8270 0.0065 19572TIP3 H115290 3.837 6.129 12.972 0.8385 -0.2770 -1.9567 19572TIP3 H215291 3.959 6.219 12.965 0.5909 0.2222 -0.3135 19573TIP3 OH215292 10.503 1.708 10.775 -0.2012 0.5011 0.7358 19573TIP3 H115293 10.493 1.747 10.862 -1.4173 3.2826 -0.5464 19573TIP3 H215294 10.420 1.662 10.760 0.0495 -0.0710 1.0305 19574TIP3 OH215295 5.099 4.967 4.316 0.3626 0.0923 -0.0854 19574TIP3 H115296 5.017 4.990 4.360 -0.7039 -1.9230 -0.9067 19574TIP3 H215297 5.073 4.911 4.243 2.5047 -0.9650 -0.1268 19575TIP3 OH215298 1.055 11.205 12.178 -0.4910 0.2032 -0.3295 19575TIP3 H115299 0.967 11.201 12.139 -0.0019 0.2822 -1.4739 19575TIP3 H215300 1.110 11.242 12.109 0.3172 0.8204 0.6168 19576TIP3 OH215301 3.927 2.167 10.415 0.1102 -0.3588 0.1703 19576TIP3 H115302 3.874 2.235 10.456 -2.3510 -1.7217 -0.5356 19576TIP3 H215303 4.009 2.168 10.465 -0.6341 1.6869 1.5139 19577TIP3 OH215304 9.397 3.020 11.946 -0.1129 -0.0827 -0.3943 19577TIP3 H115305 9.328 3.030 11.880 -0.4076 1.4211 0.0956 19577TIP3 H215306 9.410 3.108 11.980 -0.3144 -0.8738 1.9104 19578TIP3 OH215307 3.952 4.707 13.149 -0.0926 -0.7707 0.1478 19578TIP3 H115308 3.927 4.780 13.092 -0.0905 0.1109 1.2471 19578TIP3 H215309 4.041 4.727 13.176 -0.6209 -0.3563 1.6863 19579TIP3 OH215310 8.085 4.009 1.883 0.3499 -0.5027 -0.5747 19579TIP3 H115311 8.153 3.941 1.873 -0.2078 -1.3542 1.0004 19579TIP3 H215312 8.134 4.091 1.883 1.4763 -1.1147 0.8429 19580TIP3 OH215313 6.993 4.106 0.118 0.1622 0.3689 -0.4152 19580TIP3 H115314 6.930 4.042 0.152 -0.1076 1.4261 1.1920 19580TIP3 H215315 7.072 4.054 0.099 -0.2849 -0.5545 0.1671 19581TIP3 OH215316 5.125 3.923 12.216 0.0948 0.3857 0.1843 19581TIP3 H115317 5.216 3.948 12.233 0.4386 -0.0746 -0.9037 19581TIP3 H215318 5.125 3.827 12.223 -0.6544 0.4648 1.7067 19582TIP3 OH215319 6.964 4.404 2.972 0.1230 0.1372 0.2006 19582TIP3 H115320 6.885 4.373 2.928 -1.2368 1.3783 1.6609 19582TIP3 H215321 6.970 4.351 3.051 0.9254 -0.1217 -0.0211 19583TIP3 OH215322 5.175 4.035 9.959 -0.0312 -0.1246 -0.3232 19583TIP3 H115323 5.139 4.036 10.048 1.8693 0.7682 0.4910 19583TIP3 H215324 5.100 4.015 9.903 -1.4359 0.0547 1.4039 19584TIP3 OH215325 2.749 2.666 4.273 0.3858 0.0335 -0.8028 19584TIP3 H115326 2.667 2.616 4.272 0.5503 -0.2575 -0.3107 19584TIP3 H215327 2.722 2.757 4.267 -0.0274 -0.0107 0.1752 19585TIP3 OH215328 10.941 11.134 2.295 0.1813 -0.9281 0.0293 19585TIP3 H115329 11.005 11.149 2.225 -1.7215 0.0892 -1.6059 19585TIP3 H215330 10.901 11.049 2.273 -2.2920 0.5663 -1.8341 19586TIP3 OH215331 1.849 2.559 1.850 0.6765 0.8814 -0.3308 19586TIP3 H115332 1.765 2.560 1.896 0.9715 0.8766 0.2209 19586TIP3 H215333 1.868 2.466 1.838 1.1883 0.8437 0.6569 19587TIP3 OH215334 4.093 4.877 11.833 -0.5738 0.1371 -0.3375 19587TIP3 H115335 4.112 4.970 11.833 -1.3922 0.3141 -0.4974 19587TIP3 H215336 4.033 4.864 11.906 0.3429 -0.4501 0.3363 19588TIP3 OH215337 4.173 8.547 0.094 0.7037 -0.1566 -0.5342 19588TIP3 H115338 4.262 8.541 0.129 0.5453 -0.3018 -0.1556 19588TIP3 H215339 4.149 8.639 0.104 -0.0669 -0.5404 1.5528 19589TIP3 OH215340 3.810 4.399 12.146 -0.4476 -0.0083 0.0421 19589TIP3 H115341 3.800 4.414 12.240 -0.2873 -0.1544 0.0843 19589TIP3 H215342 3.905 4.391 12.133 -0.4877 -0.3164 -0.0779 19590TIP3 OH215343 9.460 1.082 1.535 0.5768 0.1823 0.3722 19590TIP3 H115344 9.412 1.026 1.596 0.1770 -0.7189 -0.7310 19590TIP3 H215345 9.544 1.037 1.522 -0.1388 -0.7658 -1.3045 19591TIP3 OH215346 6.257 5.117 10.082 0.6631 -0.3175 0.2705 19591TIP3 H115347 6.190 5.178 10.114 -1.5255 -2.0569 -0.6421 19591TIP3 H215348 6.325 5.172 10.046 -0.4217 1.5799 0.9661 19592TIP3 OH215349 11.553 4.246 12.720 -0.0970 0.2084 0.5422 19592TIP3 H115350 11.574 4.338 12.738 3.4959 -0.8478 2.7314 19592TIP3 H215351 11.635 4.208 12.689 -1.0942 -2.5964 1.0585 19593TIP3 OH215352 4.973 2.665 4.432 0.1521 0.0385 -0.4156 19593TIP3 H115353 5.058 2.631 4.406 0.0744 -0.6489 0.2021 19593TIP3 H215354 4.989 2.707 4.517 -0.1077 -0.0414 -0.3246 19594TIP3 OH215355 0.492 3.786 10.289 0.0398 0.3177 -0.2360 19594TIP3 H115356 0.478 3.863 10.345 -0.6038 0.5439 -0.6913 19594TIP3 H215357 0.508 3.714 10.350 -4.1682 -0.2415 0.5230 19595TIP3 OH215358 0.661 0.873 0.119 0.3395 -0.0961 -0.3465 19595TIP3 H115359 0.739 0.818 0.126 0.6233 0.2717 -0.5488 19595TIP3 H215360 0.679 0.948 0.175 0.1245 -0.0182 -0.3810 19596TIP3 OH215361 5.463 0.385 1.790 -0.0299 0.7190 0.5448 19596TIP3 H115362 5.536 0.444 1.811 0.4989 0.6614 -0.9880 19596TIP3 H215363 5.476 0.363 1.698 -0.7816 -1.0096 0.8065 19597TIP3 OH215364 0.915 10.098 10.704 0.3865 -0.0757 0.3477 19597TIP3 H115365 0.960 10.013 10.699 0.8511 0.2039 -0.3865 19597TIP3 H215366 0.846 10.092 10.639 -0.1799 -0.2223 0.9472 19598TIP3 OH215367 6.207 3.556 11.324 -0.5391 0.2941 0.1102 19598TIP3 H115368 6.269 3.622 11.355 1.3635 -1.2821 -0.1552 19598TIP3 H215369 6.126 3.574 11.373 0.5070 1.6052 1.4413 19599TIP3 OH215370 9.927 5.300 2.604 0.4604 0.0373 0.2787 19599TIP3 H115371 9.972 5.379 2.575 2.3907 -1.3711 -0.7414 19599TIP3 H215372 9.983 5.228 2.576 -0.7246 -1.6920 2.0619 19600TIP3 OH215373 9.952 5.766 1.223 0.0668 0.1184 0.2062 19600TIP3 H115374 9.941 5.856 1.192 -0.5942 -0.3945 -1.1354 19600TIP3 H215375 9.925 5.769 1.315 -1.6251 0.9698 -0.2647 19601TIP3 OH215376 0.967 1.339 3.090 0.5626 0.3763 -0.3238 19601TIP3 H115377 1.046 1.393 3.089 0.5085 0.5230 1.0577 19601TIP3 H215378 0.981 1.274 3.021 2.2995 -0.1505 0.4672 19602TIP3 OH215379 3.350 6.491 11.920 0.1309 -0.3291 0.0866 19602TIP3 H115380 3.430 6.544 11.925 0.1401 -0.4189 1.5669 19602TIP3 H215381 3.336 6.476 11.827 0.3519 1.8995 -0.3492 19603TIP3 OH215382 10.472 7.815 12.589 -0.1961 0.4897 -0.2621 19603TIP3 H115383 10.551 7.841 12.637 -0.2877 -2.5229 1.8380 19603TIP3 H215384 10.497 7.820 12.497 3.1626 -1.9847 0.3119 19604TIP3 OH215385 6.333 9.691 10.235 0.5087 0.1038 -0.6623 19604TIP3 H115386 6.346 9.782 10.259 -0.1073 0.1728 -0.5888 19604TIP3 H215387 6.379 9.642 10.304 1.3745 0.3564 -1.0352 19605TIP3 OH215388 11.537 9.664 9.923 0.4553 -0.0965 -1.1262 19605TIP3 H115389 11.496 9.658 9.837 0.6582 1.0385 -1.3123 19605TIP3 H215390 11.574 9.577 9.938 -1.1604 -0.8512 -1.3711 19606TIP3 OH215391 9.209 1.245 10.059 0.0699 -0.1502 -0.5777 19606TIP3 H115392 9.236 1.167 10.010 1.4237 -0.6648 0.9124 19606TIP3 H215393 9.247 1.233 10.146 0.6311 2.3453 -0.4081 19607TIP3 OH215394 5.653 3.425 2.549 0.0382 0.0457 -0.2434 19607TIP3 H115395 5.727 3.422 2.488 -0.2413 0.0819 -0.5843 19607TIP3 H215396 5.693 3.409 2.635 0.3817 -0.3961 -0.4792 19608TIP3 OH215397 5.155 10.609 11.034 0.6832 -0.3012 0.5067 19608TIP3 H115398 5.128 10.537 10.977 -0.4166 1.3237 -1.1706 19608TIP3 H215399 5.249 10.596 11.047 0.8400 -1.1146 -1.1654 19609TIP3 OH215400 11.083 2.584 0.022 0.1139 -0.2902 0.0258 19609TIP3 H115401 11.134 2.584 0.103 0.9801 -1.4940 -0.4974 19609TIP3 H215402 11.034 2.501 0.024 0.8486 -0.7758 -1.0955 19610TIP3 OH215403 9.888 0.047 8.899 -0.0316 0.4084 0.1354 19610TIP3 H115404 9.816 -0.003 8.938 0.0510 1.2216 1.3941 19610TIP3 H215405 9.926 -0.012 8.835 -1.6600 -0.1307 -0.3859 19611TIP3 OH215406 9.311 2.091 0.802 -0.6082 -0.0158 -0.3298 19611TIP3 H115407 9.375 2.027 0.832 -1.1841 -0.1468 0.6549 19611TIP3 H215408 9.343 2.119 0.716 -0.6717 -2.0468 -1.0546 19612TIP3 OH215409 5.019 8.339 5.102 0.6951 -0.4209 -0.5030 19612TIP3 H115410 5.078 8.352 5.176 -1.7259 2.3560 1.1542 19612TIP3 H215411 5.043 8.409 5.041 -1.1316 1.0936 0.4423 19613TIP3 OH215412 0.626 8.530 0.498 -0.0376 -0.4667 0.3945 19613TIP3 H115413 0.717 8.535 0.470 -0.2206 -1.5077 -0.4423 19613TIP3 H215414 0.577 8.510 0.418 -1.0069 0.1048 0.8287 19614TIP3 OH215415 8.830 2.633 0.659 -0.4812 -0.4812 0.3151 19614TIP3 H115416 8.773 2.563 0.689 0.0758 -0.5506 1.2474 19614TIP3 H215417 8.843 2.689 0.736 -1.4257 1.0232 -0.5571 19615TIP3 OH215418 7.516 10.708 1.507 -0.1604 -0.2659 -0.0238 19615TIP3 H115419 7.469 10.772 1.562 -1.3527 -0.7981 -0.3975 19615TIP3 H215420 7.558 10.650 1.570 0.1306 0.3005 0.3198 19616TIP3 OH215421 5.619 2.126 1.766 0.0249 -0.8751 0.3285 19616TIP3 H115422 5.687 2.068 1.802 1.8239 0.0773 -1.3482 19616TIP3 H215423 5.591 2.082 1.685 1.5175 0.5495 -1.0410 19617TIP3 OH215424 3.191 10.121 12.346 -0.2856 -0.2308 -0.2273 19617TIP3 H115425 3.186 10.025 12.351 -2.3767 -0.2034 -0.8635 19617TIP3 H215426 3.223 10.139 12.258 -2.5400 -0.3724 -1.1375 19618TIP3 OH215427 9.479 5.125 12.026 0.5723 0.3283 -0.2122 19618TIP3 H115428 9.570 5.093 12.023 0.3624 -0.3030 0.1208 19618TIP3 H215429 9.427 5.051 11.996 -0.0120 -0.0006 1.5178 19619TIP3 OH215430 1.020 2.963 3.706 -0.2131 0.5704 -0.3336 19619TIP3 H115431 1.022 3.016 3.626 -0.8885 1.3441 0.1437 19619TIP3 H215432 1.027 3.027 3.777 1.0040 -0.1516 0.2347 19620TIP3 OH215433 10.305 9.561 3.249 0.5125 -0.1572 -0.3415 19620TIP3 H115434 10.269 9.482 3.289 -1.2084 0.3633 -0.7682 19620TIP3 H215435 10.262 9.565 3.163 1.7798 0.3969 -0.9644 19621TIP3 OH215436 9.998 7.013 3.803 -0.0474 0.1913 0.5486 19621TIP3 H115437 9.947 7.081 3.847 0.8897 0.8550 0.6615 19621TIP3 H215438 9.979 6.933 3.852 -3.1348 -0.2156 -1.1055 19622TIP3 OH215439 8.925 2.413 3.588 -0.3752 -0.0529 -0.3128 19622TIP3 H115440 8.910 2.327 3.548 3.7139 -0.4969 -1.3658 19622TIP3 H215441 8.944 2.394 3.680 1.3512 -0.4759 -0.7208 19623TIP3 OH215442 10.555 1.090 0.713 0.0439 0.2111 0.3023 19623TIP3 H115443 10.493 1.154 0.680 -0.2523 0.7050 1.7292 19623TIP3 H215444 10.605 1.137 0.780 1.5158 -0.3602 -0.3311 19624TIP3 OH215445 1.425 10.045 1.741 0.1308 0.0418 0.3879 19624TIP3 H115446 1.465 9.966 1.777 0.7806 -0.6286 -1.6658 19624TIP3 H215447 1.480 10.117 1.773 -0.0561 -0.3624 1.6926 19625TIP3 OH215448 8.619 8.638 2.255 -0.5750 -0.3199 -0.3069 19625TIP3 H115449 8.593 8.566 2.312 -2.0064 -0.4325 -1.0475 19625TIP3 H215450 8.703 8.611 2.217 -0.4090 -0.9552 0.5001 19626TIP3 OH215451 5.141 9.365 13.217 -0.2268 -0.1637 -0.4429 19626TIP3 H115452 5.182 9.446 13.186 0.1842 -0.1252 0.1681 19626TIP3 H215453 5.208 9.298 13.204 0.4139 0.0521 1.3654 19627TIP3 OH215454 11.235 5.402 12.039 0.3529 -0.2865 0.1584 19627TIP3 H115455 11.197 5.487 12.063 0.1376 -0.3064 -0.1028 19627TIP3 H215456 11.318 5.424 11.997 1.3772 -0.3011 2.0454 19628TIP3 OH215457 11.530 5.438 12.379 0.3632 -0.1978 0.2291 19628TIP3 H115458 11.468 5.479 12.318 0.9194 1.3066 0.6405 19628TIP3 H215459 11.475 5.388 12.439 -0.4863 1.1267 0.5913 19629TIP3 OH215460 9.848 0.074 2.180 1.1125 -0.2072 0.7067 19629TIP3 H115461 9.754 0.062 2.189 1.0999 -0.8617 -0.1549 19629TIP3 H215462 9.885 0.040 2.261 0.6278 -0.2520 0.9118 19630TIP3 OH215463 6.389 4.350 5.070 -0.0975 0.0543 -0.0680 19630TIP3 H115464 6.309 4.370 5.118 -0.6620 -1.8445 -0.1376 19630TIP3 H215465 6.396 4.420 5.004 -0.5591 1.3790 1.2437 19631TIP3 OH215466 8.224 11.602 0.156 -0.9196 0.2873 -0.5097 19631TIP3 H115467 8.174 11.681 0.135 -2.7700 -0.8207 -0.5153 19631TIP3 H215468 8.195 11.538 0.092 -0.5047 -0.8026 0.3635 19632TIP3 OH215469 8.985 9.025 0.565 0.0000 0.0030 -0.1121 19632TIP3 H115470 8.938 9.034 0.482 0.9050 0.4811 -0.5817 19632TIP3 H215471 8.941 8.952 0.609 -1.9552 1.1782 0.0068 19633TIP3 OH215472 0.617 8.363 0.706 0.1641 -0.1327 0.1564 19633TIP3 H115473 0.693 8.308 0.688 -0.8900 -1.4479 -0.5374 19633TIP3 H215474 0.609 8.419 0.629 -0.1114 -0.6748 -0.2203 19634TIP3 OH215475 0.541 1.629 4.825 0.1846 -0.1532 -0.2097 19634TIP3 H115476 0.576 1.547 4.790 0.2582 0.4818 -1.7267 19634TIP3 H215477 0.613 1.691 4.816 0.5552 -0.1741 2.1094 19635TIP3 OH215478 4.747 6.483 3.502 0.0334 -0.5839 -0.1896 19635TIP3 H115479 4.833 6.441 3.496 0.4176 0.3444 -2.0250 19635TIP3 H215480 4.727 6.485 3.595 0.5258 -3.7013 0.1134 19636TIP3 OH215481 11.009 7.210 10.625 -0.0194 0.4002 0.0397 19636TIP3 H115482 10.998 7.265 10.702 -0.3984 0.2908 0.0668 19636TIP3 H215483 11.103 7.210 10.608 -0.0093 0.9647 0.1012 19637TIP3 OH215484 1.420 9.556 12.019 -0.1725 0.0551 0.4309 19637TIP3 H115485 1.330 9.531 12.001 -0.1663 0.4141 -0.1321 19637TIP3 H215486 1.429 9.547 12.114 -1.2751 1.5400 0.7207 19638TIP3 OH215487 4.497 1.815 10.111 0.2537 0.0185 -0.4319 19638TIP3 H115488 4.519 1.722 10.116 2.5985 0.5918 2.6049 19638TIP3 H215489 4.402 1.816 10.099 0.2788 -2.7143 -1.6140 19639TIP3 OH215490 7.955 4.188 8.955 -0.5480 -0.1618 -0.5531 19639TIP3 H115491 8.005 4.265 8.930 0.4871 -0.1265 1.4078 19639TIP3 H215492 7.900 4.217 9.027 -2.2767 -0.6085 -1.6329 19640TIP3 OH215493 8.692 3.799 2.771 0.0252 0.1110 -0.0678 19640TIP3 H115494 8.647 3.879 2.744 1.1511 0.9196 0.3814 19640TIP3 H215495 8.725 3.818 2.859 1.1394 -0.4708 -0.3308 19641TIP3 OH215496 0.514 3.979 11.998 -0.1624 0.1034 0.5016 19641TIP3 H115497 0.565 3.941 12.070 3.8043 2.8391 -0.5197 19641TIP3 H215498 0.540 3.928 11.921 -0.0603 0.6116 0.1949 19642TIP3 OH215499 9.901 4.615 2.356 0.4466 -0.4579 -0.2928 19642TIP3 H115500 9.963 4.657 2.416 1.7869 -0.1697 -1.8239 19642TIP3 H215501 9.918 4.656 2.271 2.1785 -4.3391 -2.0500 19643TIP3 OH215502 7.020 11.277 1.544 -0.7933 -0.0171 -0.3685 19643TIP3 H115503 7.079 11.231 1.604 -1.2552 1.3347 1.2020 19643TIP3 H215504 7.064 11.360 1.525 -2.1615 1.0893 0.9564 19644TIP3 OH215505 2.990 5.491 10.278 0.0821 0.3386 0.3487 19644TIP3 H115506 2.907 5.492 10.326 -0.7861 1.2251 -1.1127 19644TIP3 H215507 3.036 5.568 10.310 -1.7282 2.6546 -2.1717 19645TIP3 OH215508 4.068 3.771 11.302 0.1322 0.2739 -0.1752 19645TIP3 H115509 4.070 3.750 11.208 0.9361 0.7497 -0.2753 19645TIP3 H215510 4.037 3.691 11.344 0.0354 -0.0368 -0.8280 19646TIP3 OH215511 7.204 8.862 12.943 -0.0022 0.1934 -0.2907 19646TIP3 H115512 7.232 8.889 12.856 2.3819 -1.0185 0.0405 19646TIP3 H215513 7.260 8.788 12.965 -0.0515 0.8969 2.5596 19647TIP3 OH215514 11.341 6.615 0.990 0.2976 -0.5325 0.5042 19647TIP3 H115515 11.368 6.559 0.918 0.7779 0.0739 0.2085 19647TIP3 H215516 11.254 6.583 1.014 0.8190 -1.8282 0.7746 19648TIP3 OH215517 2.011 10.444 1.059 0.2317 0.0046 -0.1200 19648TIP3 H115518 1.919 10.449 1.033 0.7636 -2.2251 -2.9349 19648TIP3 H215519 2.044 10.533 1.047 -1.3101 0.6243 -0.0250 19649TIP3 OH215520 0.681 3.982 0.727 0.7207 -0.2242 -0.3682 19649TIP3 H115521 0.606 3.994 0.670 0.2575 2.8855 0.6861 19649TIP3 H215522 0.646 3.943 0.807 0.5887 -0.4721 -0.5454 19650TIP3 OH215523 5.862 8.462 2.737 -0.4051 0.5813 0.3363 19650TIP3 H115524 5.896 8.551 2.728 0.2175 0.3521 0.3652 19650TIP3 H215525 5.842 8.436 2.647 -1.3586 1.0360 0.4020 19651TIP3 OH215526 0.748 1.493 10.795 0.3503 0.7882 0.0288 19651TIP3 H115527 0.787 1.476 10.880 -0.1421 0.9724 0.2960 19651TIP3 H215528 0.706 1.411 10.770 0.6748 0.6718 -0.1324 19652TIP3 OH215529 1.259 6.786 10.531 0.4458 -0.2639 -0.1116 19652TIP3 H115530 1.200 6.713 10.514 -1.9948 1.8144 -1.2797 19652TIP3 H215531 1.323 6.783 10.460 -1.3325 0.3122 -1.8004 19653TIP3 OH215532 11.532 10.904 2.024 0.5264 -0.0404 -0.2120 19653TIP3 H115533 11.555 10.958 2.099 2.1139 0.5659 -1.0828 19653TIP3 H215534 11.468 10.842 2.058 0.5822 0.7441 1.4315 19654TIP3 OH215535 7.839 5.042 3.178 -0.7410 0.1009 -0.8479 19654TIP3 H115536 7.805 5.113 3.123 -1.2698 1.3172 0.9792 19654TIP3 H215537 7.918 5.013 3.132 -2.1203 -0.2401 -3.2194 19655TIP3 OH215538 0.065 5.790 12.816 0.8571 0.2049 0.0691 19655TIP3 H115539 0.008 5.723 12.779 2.0594 -0.4834 -0.6172 19655TIP3 H215540 0.033 5.803 12.905 0.2717 -0.8932 0.0344 19656TIP3 OH215541 10.864 4.756 9.524 0.2745 0.1530 0.0878 19656TIP3 H115542 10.884 4.801 9.605 0.7378 0.0362 0.0405 19656TIP3 H215543 10.838 4.668 9.551 2.9636 -0.7554 -0.0090 19657TIP3 OH215544 2.661 2.403 2.635 0.1842 0.6522 0.0269 19657TIP3 H115545 2.685 2.460 2.561 -0.4875 0.8444 -0.0443 19657TIP3 H215546 2.591 2.348 2.601 -0.5150 1.1226 0.6945 19658TIP3 OH215547 4.314 3.589 11.062 -0.8374 0.2620 0.7569 19658TIP3 H115548 4.245 3.526 11.042 -2.0008 1.3933 1.0508 19658TIP3 H215549 4.328 3.636 10.980 -1.8084 1.3024 1.1486 19659TIP3 OH215550 1.608 8.820 1.496 0.1102 0.2060 0.4417 19659TIP3 H115551 1.680 8.854 1.550 -1.1300 0.5130 1.9647 19659TIP3 H215552 1.529 8.842 1.546 -1.0083 -0.6317 -0.9214 19660TIP3 OH215553 7.680 2.392 2.518 -0.5454 -0.3622 0.1186 19660TIP3 H115554 7.748 2.409 2.453 -0.2360 0.5057 0.6524 19660TIP3 H215555 7.726 2.352 2.591 0.1099 3.2323 1.9009 19661TIP3 OH215556 3.666 9.562 3.866 0.0941 -0.5379 -0.9432 19661TIP3 H115557 3.663 9.565 3.770 1.0285 0.8294 -0.9474 19661TIP3 H215558 3.645 9.471 3.887 0.6259 -1.0477 -2.4712 19662TIP3 OH215559 11.431 4.282 8.316 0.2375 0.7341 0.2515 19662TIP3 H115560 11.524 4.291 8.336 0.6179 -2.1681 0.2561 19662TIP3 H215561 11.390 4.265 8.400 0.2813 -1.2663 -0.0738 19663TIP3 OH215562 11.198 5.521 12.595 0.4726 -0.4579 0.2601 19663TIP3 H115563 11.217 5.607 12.633 1.7155 -0.6385 0.0732 19663TIP3 H215564 11.259 5.461 12.638 0.2979 -1.0770 -0.3314 19664TIP3 OH215565 5.228 2.546 10.196 0.1854 -0.4900 0.1376 19664TIP3 H115566 5.190 2.606 10.131 0.3008 -0.5061 0.0555 19664TIP3 H215567 5.155 2.490 10.222 0.4675 -1.4794 -1.0886 19665TIP3 OH215568 2.291 2.064 10.305 -0.5072 0.5881 -1.0457 19665TIP3 H115569 2.285 2.056 10.400 0.5851 -0.2916 -1.0299 19665TIP3 H215570 2.278 2.157 10.288 -2.0353 0.5682 -0.1702 19666TIP3 OH215571 6.162 6.114 4.492 0.0708 -0.1977 -0.8252 19666TIP3 H115572 6.243 6.164 4.487 -0.3269 0.5734 0.1483 19666TIP3 H215573 6.170 6.048 4.422 0.4140 1.4554 -2.4104 19667TIP3 OH215574 0.690 0.215 2.775 -0.6708 -0.3561 0.1266 19667TIP3 H115575 0.682 0.211 2.679 1.9054 -2.6624 -0.0992 19667TIP3 H215576 0.778 0.248 2.790 -1.4831 1.2196 1.8108 19668TIP3 OH215577 3.471 10.427 2.687 -0.4299 0.1618 -0.0250 19668TIP3 H115578 3.403 10.362 2.702 0.2754 -0.2343 1.7567 19668TIP3 H215579 3.472 10.480 2.767 1.6299 -0.1470 0.2127 19669TIP3 OH215580 11.195 3.951 11.469 -0.0949 -0.3670 -0.0121 19669TIP3 H115581 11.117 3.993 11.432 0.2797 1.6765 1.3412 19669TIP3 H215582 11.167 3.919 11.554 -0.2754 -2.7274 -0.8804 19670TIP3 OH215583 4.182 4.398 10.189 0.1618 0.1587 0.2748 19670TIP3 H115584 4.115 4.330 10.199 0.5887 -0.3412 -0.1728 19670TIP3 H215585 4.193 4.434 10.277 -0.1023 -0.3174 0.5086 19671TIP3 OH215586 1.477 1.845 13.064 0.0662 0.1253 -0.0717 19671TIP3 H115587 1.496 1.755 13.038 1.0266 0.3062 -0.0494 19671TIP3 H215588 1.404 1.871 13.009 -0.1505 -0.6326 -0.1549 19672TIP3 OH215589 3.260 8.182 1.691 -0.0662 -0.0021 -0.4891 19672TIP3 H115590 3.201 8.191 1.617 -0.7135 -2.7172 -0.4149 19672TIP3 H215591 3.348 8.183 1.652 -0.1696 2.4127 -0.7820 19673TIP3 OH215592 10.252 8.898 13.250 -0.4882 0.5112 0.4406 19673TIP3 H115593 10.174 8.870 13.203 0.0196 0.8508 -0.6393 19673TIP3 H215594 10.218 8.942 13.328 -1.4254 1.5280 -0.4941 19674TIP3 OH215595 11.435 1.699 10.501 0.4802 -0.0595 -0.2746 19674TIP3 H115596 11.402 1.710 10.590 1.0519 0.0911 -0.0732 19674TIP3 H215597 11.479 1.781 10.481 -0.3231 0.2161 -1.0057 19675TIP3 OH215598 1.220 2.644 0.926 0.6263 0.2553 -0.3081 19675TIP3 H115599 1.180 2.731 0.917 2.0399 1.1726 1.5709 19675TIP3 H215600 1.312 2.658 0.904 1.0156 -0.5853 0.7100 19676TIP3 OH215601 9.209 1.579 1.012 0.3528 -0.0658 0.1972 19676TIP3 H115602 9.286 1.529 1.040 -0.3515 -0.6229 1.2106 19676TIP3 H215603 9.146 1.512 0.983 -0.5280 0.2238 1.3670 19677TIP3 OH215604 8.579 10.777 12.375 -0.1598 0.3556 0.3191 19677TIP3 H115605 8.646 10.716 12.404 -0.4689 0.1435 0.5983 19677TIP3 H215606 8.601 10.795 12.283 -0.4182 -0.6605 0.0448 19678TIP3 OH215607 0.724 8.309 3.379 -0.6078 -0.5041 -0.4586 19678TIP3 H115608 0.640 8.354 3.377 0.1049 0.9953 0.6009 19678TIP3 H215609 0.712 8.232 3.324 -1.9449 0.9169 -2.2668 19679TIP3 OH215610 11.004 1.892 9.197 -0.0364 0.0076 0.2647 19679TIP3 H115611 11.078 1.866 9.252 -0.1842 -0.4347 0.2644 19679TIP3 H215612 11.006 1.830 9.124 -0.3203 0.0785 0.1938 19680TIP3 OH215613 4.778 10.707 3.805 -0.3505 -0.3184 0.4493 19680TIP3 H115614 4.848 10.721 3.868 0.4302 0.7036 -0.6150 19680TIP3 H215615 4.821 10.708 3.720 -1.5031 -0.8270 -0.1700 19681TIP3 OH215616 7.680 7.640 8.966 0.7043 -0.6923 -0.1641 19681TIP3 H115617 7.634 7.724 8.968 1.7356 -0.0670 -1.3926 19681TIP3 H215618 7.771 7.662 8.985 0.4006 -2.1036 3.8480 19682TIP3 OH215619 8.953 10.902 1.147 -0.3253 -0.7782 -0.5372 19682TIP3 H115620 8.991 10.989 1.156 -2.4863 0.4443 -2.3686 19682TIP3 H215621 9.029 10.843 1.139 1.1842 0.7945 1.3194 19683TIP3 OH215622 9.489 3.370 0.434 0.6315 0.4923 1.2818 19683TIP3 H115623 9.447 3.362 0.349 0.7980 -0.6860 1.2925 19683TIP3 H215624 9.565 3.427 0.418 -0.2234 1.5835 1.0021 19684TIP3 OH215625 4.099 5.144 3.205 -0.1636 -0.0056 -0.3872 19684TIP3 H115626 4.106 5.177 3.115 -1.5638 1.6687 0.0576 19684TIP3 H215627 4.015 5.178 3.236 0.5194 -0.1096 1.7216 19685TIP3 OH215628 1.231 6.270 12.381 -0.3657 -0.2894 0.1415 19685TIP3 H115629 1.279 6.188 12.379 0.1246 -0.0109 0.3805 19685TIP3 H215630 1.172 6.261 12.456 -0.8430 -0.7143 -0.2803 19686TIP3 OH215631 11.494 3.727 0.185 0.1224 -0.2518 -0.4626 19686TIP3 H115632 11.556 3.710 0.114 0.6266 -0.0146 -0.0839 19686TIP3 H215633 11.450 3.809 0.160 1.8150 1.0260 0.4925 19687TIP3 OH215634 3.900 8.837 9.631 0.7165 -0.0243 -0.2179 19687TIP3 H115635 3.939 8.770 9.575 0.2316 1.1961 -2.1153 19687TIP3 H215636 3.968 8.902 9.642 1.4317 -1.0633 2.2224 19688TIP3 OH215637 3.608 7.976 12.866 0.2987 0.0047 -0.2175 19688TIP3 H115638 3.654 8.033 12.804 -0.8594 1.9446 0.6007 19688TIP3 H215639 3.529 7.949 12.819 -1.1119 2.3255 0.6388 19689TIP3 OH215640 4.871 11.320 4.468 -0.4543 0.4468 0.1632 19689TIP3 H115641 4.845 11.349 4.556 -1.6535 0.1186 -0.0809 19689TIP3 H215642 4.959 11.285 4.481 -1.5101 -1.8723 1.7323 19690TIP3 OH215643 3.752 1.960 10.120 0.1461 -0.3436 0.3807 19690TIP3 H115644 3.686 1.935 10.055 0.5292 0.6027 -0.3841 19690TIP3 H215645 3.706 1.952 10.204 -1.2432 1.1691 -0.1778 19691TIP3 OH215646 2.468 3.685 11.348 -0.0409 0.5721 0.2471 19691TIP3 H115647 2.546 3.632 11.335 0.0747 0.7349 0.2802 19691TIP3 H215648 2.448 3.676 11.441 -1.8128 -1.9227 -0.2592 19692TIP3 OH215649 4.275 5.231 0.013 0.2031 0.0746 0.2122 19692TIP3 H115650 4.290 5.306 -0.044 -0.2148 -0.2051 -0.2670 19692TIP3 H215651 4.209 5.261 0.075 2.4720 1.2659 2.2375 19693TIP3 OH215652 4.785 0.819 11.915 -0.0922 0.2451 0.4071 19693TIP3 H115653 4.769 0.845 11.824 -0.5183 0.3659 0.5118 19693TIP3 H215654 4.852 0.879 11.946 -2.2181 2.4150 1.1610 19694TIP3 OH215655 1.586 2.799 8.827 -0.5019 0.0486 -0.2469 19694TIP3 H115656 1.672 2.772 8.797 -1.4843 -0.5149 -2.8292 19694TIP3 H215657 1.547 2.720 8.865 -0.2442 0.0639 0.0512 19695TIP3 OH215658 0.734 0.301 2.006 -0.4162 0.4865 0.5714 19695TIP3 H115659 0.682 0.334 2.079 -0.8053 0.1334 0.4585 19695TIP3 H215660 0.669 0.268 1.944 -0.0420 -0.9514 0.9029 19696TIP3 OH215661 8.362 0.493 3.344 -0.7787 -0.7770 -0.8862 19696TIP3 H115662 8.286 0.544 3.372 -0.0279 0.8340 -1.6208 19696TIP3 H215663 8.329 0.404 3.334 -1.3781 -1.3970 4.0150 19697TIP3 OH215664 2.136 0.228 2.305 -0.3105 -1.0057 -0.2021 19697TIP3 H115665 2.042 0.212 2.319 -0.5888 -0.0366 -0.8778 19697TIP3 H215666 2.171 0.243 2.393 -1.3360 1.3680 -0.1305 19698TIP3 OH215667 1.717 11.411 1.014 -0.3465 -0.0484 0.1413 19698TIP3 H115668 1.657 11.341 0.989 1.0872 -0.9912 -0.8151 19698TIP3 H215669 1.662 11.489 1.016 -2.1109 -1.2406 1.7774 19699TIP3 OH215670 2.328 4.669 12.814 0.1686 0.3912 0.3469 19699TIP3 H115671 2.270 4.594 12.824 1.9285 -1.1406 -0.4560 19699TIP3 H215672 2.311 4.723 12.892 -2.1581 -0.0663 0.2232 19700TIP3 OH215673 5.857 7.842 10.270 -0.5331 -0.2858 0.1244 19700TIP3 H115674 5.831 7.818 10.358 0.2215 -0.3267 0.3401 19700TIP3 H215675 5.798 7.914 10.246 -1.6177 -1.1390 0.1420 19701TIP3 OH215676 7.107 4.535 0.338 0.0339 0.4862 -0.2223 19701TIP3 H115677 7.200 4.555 0.327 0.1564 1.4764 2.0853 19701TIP3 H215678 7.105 4.442 0.360 0.3924 0.2718 -1.0718 19702TIP3 OH215679 10.382 4.501 0.463 0.0410 0.1390 0.1808 19702TIP3 H115680 10.423 4.442 0.399 0.6685 0.4716 0.2704 19702TIP3 H215681 10.392 4.457 0.547 1.1974 0.7115 0.3587 19703TIP3 OH215682 3.920 8.834 13.465 -0.3294 -0.1584 0.0466 19703TIP3 H115683 3.877 8.833 13.550 0.4446 -1.2489 0.4592 19703TIP3 H215684 3.883 8.760 13.418 0.7790 -0.8962 0.2757 19704TIP3 OH215685 9.488 11.464 3.029 -0.1477 -0.2893 0.5502 19704TIP3 H115686 9.488 11.547 2.980 -2.2933 -1.0468 -0.9136 19704TIP3 H215687 9.578 11.433 3.023 0.5350 1.5563 0.4773 19705TIP3 OH215688 9.055 6.664 9.455 0.4495 -0.2282 0.1585 19705TIP3 H115689 8.961 6.669 9.475 0.5399 0.3568 0.4478 19705TIP3 H215690 9.098 6.702 9.531 0.9320 -0.5564 0.0558 19706TIP3 OH215691 10.215 1.262 8.992 0.7381 0.0039 0.5281 19706TIP3 H115692 10.124 1.293 8.991 0.9163 0.6531 -1.8933 19706TIP3 H215693 10.252 1.301 9.071 -0.6652 1.0864 0.7048 19707TIP3 OH215694 0.507 1.237 3.672 0.2297 0.1360 0.1095 19707TIP3 H115695 0.579 1.294 3.646 1.4985 -1.2355 0.4634 19707TIP3 H215696 0.548 1.151 3.683 -1.0818 -0.2770 2.2468 19708TIP3 OH215697 11.511 10.904 3.345 -0.0969 -0.0336 -0.6554 19708TIP3 H115698 11.438 10.950 3.304 0.5887 1.9600 0.2202 19708TIP3 H215699 11.469 10.838 3.400 -1.1616 -0.1279 -1.5476 19709TIP3 OH215700 11.560 2.528 10.971 -0.0759 -0.5696 0.0480 19709TIP3 H115701 11.531 2.543 11.061 1.2561 -1.6157 0.6838 19709TIP3 H215702 11.602 2.611 10.946 0.3242 -0.5536 0.7255 19710TIP3 OH215703 7.304 10.455 0.172 -0.2850 0.2628 0.0506 19710TIP3 H115704 7.350 10.509 0.235 -0.5763 0.3396 0.1998 19710TIP3 H215705 7.291 10.371 0.217 -1.9017 0.8194 0.7110 19711TIP3 OH215706 8.013 6.539 4.886 0.4140 -0.2271 -0.2017 19711TIP3 H115707 8.005 6.476 4.815 0.9642 -0.3866 -0.1191 19711TIP3 H215708 8.098 6.522 4.926 1.0715 1.2798 -0.8717 19712TIP3 OH215709 8.456 0.986 1.020 0.5810 -0.1609 0.2112 19712TIP3 H115710 8.368 0.982 1.060 1.1512 -0.0410 1.5354 19712TIP3 H215711 8.455 1.066 0.968 -0.1924 -0.3170 -0.0315 19713TIP3 OH215712 9.647 5.024 2.252 -0.0727 0.2510 0.3320 19713TIP3 H115713 9.609 5.086 2.191 -1.8138 -1.4368 -0.4105 19713TIP3 H215714 9.574 4.997 2.308 0.7625 -0.6264 1.0428 19714TIP3 OH215715 1.201 1.861 4.831 -0.2440 -0.1022 -0.1759 19714TIP3 H115716 1.251 1.829 4.905 -2.2671 -2.1289 0.4279 19714TIP3 H215717 1.147 1.931 4.866 0.3864 0.4256 -0.2570 19715TIP3 OH215718 5.404 0.738 10.167 0.5106 -0.3292 0.7529 19715TIP3 H115719 5.392 0.822 10.122 1.8258 -0.0067 0.9714 19715TIP3 H215720 5.397 0.760 10.260 1.0119 -0.4261 0.8154 19716TIP3 OH215721 8.635 8.164 13.551 0.5575 0.0658 -0.5828 19716TIP3 H115722 8.594 8.109 13.485 0.4040 -2.1560 1.2572 19716TIP3 H215723 8.726 8.135 13.554 1.0729 1.5197 -1.1453 19717TIP3 OH215724 3.789 10.387 1.767 0.2976 0.7716 -0.4272 19717TIP3 H115725 3.827 10.398 1.854 1.5918 0.7869 -0.9695 19717TIP3 H215726 3.739 10.468 1.753 -0.6163 0.4197 0.6065 19718TIP3 OH215727 3.397 11.369 3.412 -0.9313 0.0165 -0.4930 19718TIP3 H115728 3.363 11.317 3.484 -1.3127 0.3369 -0.4354 19718TIP3 H215729 3.365 11.458 3.430 -0.6739 0.1771 -0.8283 19719TIP3 OH215730 3.547 1.485 4.673 0.0827 -0.3838 -0.4908 19719TIP3 H115731 3.601 1.533 4.736 0.4417 -0.2344 -0.9025 19719TIP3 H215732 3.585 1.507 4.588 0.3651 -1.5424 -0.6788 19720TIP3 OH215733 3.538 0.934 1.646 -0.2986 0.2131 0.0369 19720TIP3 H115734 3.578 1.011 1.605 -0.4936 0.8899 1.0895 19720TIP3 H215735 3.455 0.923 1.601 -0.1084 0.3992 -0.3640 19721TIP3 OH215736 0.142 11.376 1.916 -0.1589 0.3028 -0.1325 19721TIP3 H115737 0.153 11.438 1.844 -2.5700 0.7323 -0.2247 19721TIP3 H215738 0.149 11.290 1.876 0.8445 0.5202 -0.4376 19722TIP3 OH215739 10.105 9.781 11.966 0.4702 0.2420 -0.5639 19722TIP3 H115740 10.157 9.801 12.045 2.0978 -3.0654 -0.6050 19722TIP3 H215741 10.141 9.839 11.899 0.4015 1.7392 0.6306 19723TIP3 OH215742 9.882 9.370 1.686 0.8783 -0.3049 -0.2963 19723TIP3 H115743 9.886 9.430 1.761 0.1379 0.5375 -0.8975 19723TIP3 H215744 9.788 9.357 1.671 0.9533 0.7039 -1.9364 19724TIP3 OH215745 5.322 10.386 13.513 -0.3100 0.2354 -0.7226 19724TIP3 H115746 5.384 10.331 13.561 -0.1475 1.7075 0.8909 19724TIP3 H215747 5.257 10.325 13.478 -0.8058 -0.9584 1.9582 19725TIP3 OH215748 10.180 8.348 10.230 0.4891 0.3474 0.2526 19725TIP3 H115749 10.092 8.373 10.202 -0.5672 -0.9929 2.2156 19725TIP3 H215750 10.176 8.343 10.325 2.8902 0.9037 0.4559 19726TIP3 OH215751 9.666 6.007 12.517 0.1623 0.6643 0.8134 19726TIP3 H115752 9.594 6.003 12.580 -0.4914 -1.5287 0.0465 19726TIP3 H215753 9.731 5.946 12.552 -0.2067 -0.5792 -0.5514 19727TIP3 OH215754 10.769 4.244 9.047 -0.4114 0.3220 -0.2897 19727TIP3 H115755 10.707 4.195 8.992 0.6147 -1.8219 0.3549 19727TIP3 H215756 10.762 4.202 9.133 2.1613 -0.2569 -0.2931 19728TIP3 OH215757 1.900 3.923 0.112 -0.2227 0.4523 -0.0330 19728TIP3 H115758 1.890 3.990 0.178 -0.2489 1.1738 -0.7538 19728TIP3 H215759 1.813 3.913 0.073 -0.3099 -0.2791 0.3224 19729TIP3 OH215760 9.907 3.668 4.230 0.4180 0.7351 -0.2435 19729TIP3 H115761 9.907 3.639 4.321 1.3508 0.7908 -0.2108 19729TIP3 H215762 9.835 3.621 4.190 -0.0649 0.7812 0.5451 19730TIP3 OH215763 11.387 9.545 10.183 -0.1960 0.2695 0.3128 19730TIP3 H115764 11.424 9.590 10.106 -0.1683 0.1696 0.2682 19730TIP3 H215765 11.372 9.615 10.246 -0.1874 0.3478 0.2284 19731TIP3 OH215766 0.099 1.909 9.760 0.1583 -0.4637 0.0356 19731TIP3 H115767 0.111 1.893 9.854 1.2873 -1.4624 -0.2551 19731TIP3 H215768 0.184 1.941 9.730 -0.0788 -0.5177 -0.7239 19732TIP3 OH215769 1.071 4.289 4.292 -0.4494 0.0023 0.6379 19732TIP3 H115770 1.047 4.361 4.349 -0.2458 -0.0587 0.8029 19732TIP3 H215771 1.156 4.260 4.324 0.2828 0.8028 -0.5033 19733TIP3 OH215772 0.555 5.578 12.140 0.2738 -0.1610 0.4281 19733TIP3 H115773 0.627 5.639 12.159 2.1942 -1.8830 -0.8491 19733TIP3 H215774 0.559 5.514 12.211 -0.6982 0.3073 0.9117 19734TIP3 OH215775 7.309 8.979 11.193 0.2458 -0.0206 -0.0386 19734TIP3 H115776 7.399 9.002 11.167 0.3381 -0.3831 -0.0490 19734TIP3 H215777 7.260 9.060 11.183 0.1868 -0.2354 -1.7089 19735TIP3 OH215778 0.912 8.774 12.863 -0.1564 0.2470 -0.5194 19735TIP3 H115779 0.875 8.780 12.951 -0.1463 0.1870 -0.5105 19735TIP3 H215780 0.881 8.853 12.818 -0.4210 0.1244 -0.5600 19736TIP3 OH215781 5.362 1.272 11.159 -0.4193 0.1549 0.2485 19736TIP3 H115782 5.441 1.283 11.212 -0.4057 0.7051 0.1279 19736TIP3 H215783 5.394 1.260 11.070 -0.3929 -2.2247 0.5378 19737TIP3 OH215784 1.260 0.287 11.425 -0.1037 0.2188 0.3630 19737TIP3 H115785 1.237 0.371 11.386 -4.4208 -0.1939 1.5753 19737TIP3 H215786 1.194 0.226 11.392 0.3537 -1.7325 2.7693 19738TIP3 OH215787 1.584 5.653 12.673 0.2027 0.3216 0.7648 19738TIP3 H115788 1.545 5.568 12.653 0.4083 0.1974 0.8951 19738TIP3 H215789 1.633 5.676 12.594 0.6294 0.0473 0.9494 19739TIP3 OH215790 10.181 1.834 9.667 1.0472 -0.1097 -0.2151 19739TIP3 H115791 10.172 1.922 9.705 2.2677 -0.6595 1.4479 19739TIP3 H215792 10.107 1.785 9.703 2.5288 -0.8010 2.1385 19740TIP3 OH215793 3.685 2.356 3.970 -0.0605 0.5188 0.0001 19740TIP3 H115794 3.669 2.310 3.888 -0.9094 -0.4300 0.6790 19740TIP3 H215795 3.712 2.289 4.032 1.0733 1.2972 0.3930 19741TIP3 OH215796 10.514 1.656 9.034 0.2817 0.2637 0.0416 19741TIP3 H115797 10.435 1.687 8.988 -1.5836 -2.0108 1.5052 19741TIP3 H215798 10.515 1.707 9.116 -0.3338 -0.4786 0.5209 19742TIP3 OH215799 11.205 5.960 11.916 -0.4257 -0.5054 0.5736 19742TIP3 H115800 11.148 5.972 11.992 -1.6461 -2.3011 0.0060 19742TIP3 H215801 11.289 5.997 11.943 -0.9621 -0.6430 2.6091 19743TIP3 OH215802 7.770 2.790 1.061 0.1435 0.5506 0.4672 19743TIP3 H115803 7.676 2.792 1.046 0.1018 -1.9136 0.0296 19743TIP3 H215804 7.779 2.772 1.155 0.1476 -0.1792 0.3313 19744TIP3 OH215805 4.489 5.081 11.938 -0.3308 0.3418 -0.2571 19744TIP3 H115806 4.425 5.014 11.963 -0.4749 0.1979 -0.9906 19744TIP3 H215807 4.571 5.032 11.928 -0.2783 0.3972 -0.1119 19745TIP3 OH215808 11.468 4.537 3.788 -0.1462 -0.1599 -0.0531 19745TIP3 H115809 11.387 4.582 3.812 -1.0861 -1.6755 -0.2250 19745TIP3 H215810 11.528 4.607 3.763 -0.1956 1.3270 3.3377 19746TIP3 OH215811 1.662 3.675 12.008 -0.3834 -0.8412 0.7134 19746TIP3 H115812 1.732 3.611 12.020 -1.9777 -2.3902 2.2593 19746TIP3 H215813 1.706 3.753 11.975 1.7170 -2.5255 -0.7122 19747TIP3 OH215814 3.458 10.910 0.321 0.3858 0.0416 -0.1654 19747TIP3 H115815 3.428 10.855 0.393 0.3501 -0.5390 -0.6207 19747TIP3 H215816 3.454 10.999 0.356 0.3761 -0.2335 0.5515 19748TIP3 OH215817 1.854 6.103 9.595 -0.4646 0.5084 -0.1719 19748TIP3 H115818 1.857 6.110 9.690 0.7489 1.4534 -0.2409 19748TIP3 H215819 1.934 6.148 9.566 0.8718 -2.4707 -1.4994 19749TIP3 OH215820 2.325 7.183 12.367 -0.2747 0.4149 0.2874 19749TIP3 H115821 2.341 7.185 12.461 -1.0459 1.3688 0.4116 19749TIP3 H215822 2.412 7.187 12.327 -0.0197 2.2060 0.9494 19750TIP3 OH215823 0.197 3.103 12.893 0.1356 0.4664 0.2543 19750TIP3 H115824 0.228 3.182 12.850 -1.1616 1.7821 1.6225 19750TIP3 H215825 0.105 3.095 12.865 0.7587 -1.7879 -1.5244 19751TIP3 OH215826 9.630 9.406 11.490 0.0400 -0.3798 0.4561 19751TIP3 H115827 9.641 9.480 11.430 0.3027 -2.6362 -2.4990 19751TIP3 H215828 9.591 9.337 11.436 -1.7119 -1.9275 3.4780 19752TIP3 OH215829 6.953 2.769 10.727 0.3926 -0.7280 -0.2767 19752TIP3 H115830 6.894 2.835 10.691 -0.0390 -0.1265 1.4399 19752TIP3 H215831 7.038 2.787 10.685 -0.3912 -1.0292 -2.0803 19753TIP3 OH215832 3.964 1.631 10.572 0.1737 0.8775 0.5098 19753TIP3 H115833 3.926 1.698 10.628 -0.5900 0.4249 0.5465 19753TIP3 H215834 3.946 1.662 10.483 -1.2083 0.1847 0.5162 19754TIP3 OH215835 9.383 2.545 12.911 0.1752 -0.3304 0.6053 19754TIP3 H115836 9.440 2.620 12.894 -1.0385 0.5175 0.1711 19754TIP3 H215837 9.425 2.472 12.865 1.5318 -0.0116 1.2797 19755TIP3 OH215838 3.218 6.534 12.994 0.1322 -0.2051 0.3257 19755TIP3 H115839 3.208 6.607 12.933 -2.5689 -0.5693 0.1908 19755TIP3 H215840 3.130 6.522 13.030 1.1203 -1.6336 2.4120 19756TIP3 OH215841 8.875 2.566 12.259 0.0522 0.3784 0.0172 19756TIP3 H115842 8.957 2.564 12.309 0.5405 0.9208 -0.7455 19756TIP3 H215843 8.831 2.645 12.290 -0.0977 0.1879 0.2925 19757TIP3 OH215844 3.556 2.091 10.985 -0.1714 0.3129 0.3867 19757TIP3 H115845 3.647 2.106 10.963 -0.3475 0.7246 -0.0689 19757TIP3 H215846 3.559 2.049 11.071 0.6808 -4.0317 -1.4979 19758TIP3 OH215847 1.281 0.339 11.870 -0.1072 0.1806 0.6294 19758TIP3 H115848 1.194 0.369 11.894 -0.1044 1.4106 -0.7386 19758TIP3 H215849 1.277 0.243 11.878 -1.3999 0.2530 1.0919 19759TIP3 OH215850 4.782 5.482 1.715 -0.0562 -0.4176 0.0118 19759TIP3 H115851 4.771 5.553 1.778 -0.4216 -0.9376 0.5490 19759TIP3 H215852 4.695 5.445 1.705 -0.1354 0.0525 -1.3006 19760TIP3 OH215853 4.228 4.923 4.167 -0.4759 0.0378 0.3777 19760TIP3 H115854 4.176 5.003 4.161 2.0554 1.8357 0.6417 19760TIP3 H215855 4.237 4.907 4.261 -0.4967 -0.2209 0.3359 19761TIP3 OH215856 8.866 7.607 1.756 0.0671 -0.3360 -0.6555 19761TIP3 H115857 8.897 7.660 1.683 -0.9719 0.2434 -0.6890 19761TIP3 H215858 8.779 7.576 1.729 -0.5793 0.3575 0.5392 19762TIP3 OH215859 0.169 5.502 4.965 0.1648 -0.6391 0.4688 19762TIP3 H115860 0.210 5.421 4.936 -0.6139 -1.4300 1.4816 19762TIP3 H215861 0.105 5.523 4.897 2.2701 0.7151 -1.2322 19763TIP3 OH215862 1.410 0.925 8.878 -0.0966 0.1085 -0.5023 19763TIP3 H115863 1.400 0.848 8.823 -0.0679 -0.3240 0.0828 19763TIP3 H215864 1.351 0.990 8.840 0.8695 0.2647 -1.8057 19764TIP3 OH215865 9.659 8.221 13.387 0.1743 -0.6468 -0.2434 19764TIP3 H115866 9.647 8.248 13.296 -0.1351 1.6336 0.4002 19764TIP3 H215867 9.727 8.281 13.420 -0.5220 -0.6798 1.3204 19765TIP3 OH215868 10.435 0.866 10.644 -0.0932 -0.4617 0.1135 19765TIP3 H115869 10.520 0.828 10.623 0.9140 1.0662 1.1501 19765TIP3 H215870 10.421 0.844 10.736 0.2952 1.1859 0.5991 19766TIP3 OH215871 6.566 0.724 4.031 0.0109 -0.4223 -0.2411 19766TIP3 H115872 6.658 0.712 4.055 0.6374 2.2839 -0.9616 19766TIP3 H215873 6.526 0.764 4.108 -0.3149 -0.5956 -0.3181 19767TIP3 OH215874 9.152 2.682 11.852 0.0577 -0.2020 -0.1885 19767TIP3 H115875 9.246 2.682 11.872 -0.3274 0.1118 1.8582 19767TIP3 H215876 9.123 2.594 11.875 -0.1188 -0.3901 -1.0972 19768TIP3 OH215877 8.107 11.005 8.613 -0.2866 0.0250 0.0001 19768TIP3 H115878 8.200 11.006 8.591 -0.4466 -1.9402 -0.9674 19768TIP3 H215879 8.087 11.096 8.638 2.1914 0.1869 1.6822 19769TIP3 OH215880 1.373 8.815 11.447 -0.8225 -0.1584 -0.2651 19769TIP3 H115881 1.322 8.838 11.525 0.3220 0.6827 0.2736 19769TIP3 H215882 1.397 8.900 11.409 0.8418 -0.4885 -0.0282 19770TIP3 OH215883 3.645 1.111 1.394 0.3569 0.0994 0.1457 19770TIP3 H115884 3.654 1.172 1.467 1.8698 -0.5604 0.5374 19770TIP3 H215885 3.731 1.070 1.385 -0.6749 -2.2432 0.1266 19771TIP3 OH215886 2.585 7.959 4.014 0.2497 -0.2025 -0.3814 19771TIP3 H115887 2.641 7.952 4.091 -0.7578 2.0581 0.6319 19771TIP3 H215888 2.520 8.024 4.037 -1.0984 -0.6701 -2.5735 19772TIP3 OH215889 8.604 10.248 3.195 -0.4639 -0.5193 0.0075 19772TIP3 H115890 8.617 10.296 3.113 0.4372 -0.2998 0.2695 19772TIP3 H215891 8.670 10.283 3.254 1.4254 -3.2319 -0.2956 19773TIP3 OH215892 6.977 3.843 3.911 -0.1096 0.2124 0.5124 19773TIP3 H115893 6.927 3.772 3.951 -0.8319 0.6397 0.3771 19773TIP3 H215894 7.055 3.800 3.875 -0.1401 -0.3872 1.1393 19774TIP3 OH215895 7.329 2.629 2.455 -0.6305 -0.0819 0.1206 19774TIP3 H115896 7.418 2.625 2.490 -0.2106 1.2360 -0.7178 19774TIP3 H215897 7.335 2.693 2.383 -2.1046 -0.4833 -0.3831 19775TIP3 OH215898 5.943 9.989 4.690 -0.0295 -0.2117 -0.8725 19775TIP3 H115899 5.964 10.049 4.761 1.2018 -3.1923 1.5166 19775TIP3 H215900 5.848 9.996 4.680 -0.3959 -0.3743 1.8100 19776TIP3 OH215901 4.846 7.782 12.671 -0.1117 -0.1664 0.1330 19776TIP3 H115902 4.793 7.769 12.749 -1.5679 0.2427 -0.7516 19776TIP3 H215903 4.795 7.842 12.616 1.7456 1.1009 -0.3226 19777TIP3 OH215904 6.635 9.070 13.501 -0.1779 -0.2539 0.4604 19777TIP3 H115905 6.562 9.082 13.442 -0.5664 0.4940 1.0741 19777TIP3 H215906 6.647 8.975 13.506 1.3256 -0.3389 -2.5362 19778TIP3 OH215907 2.973 1.585 13.035 0.1229 0.4007 0.1557 19778TIP3 H115908 2.981 1.614 13.126 -0.5059 -0.6393 0.5619 19778TIP3 H215909 2.882 1.602 13.012 -0.2145 -1.0094 0.3414 19779TIP3 OH215910 7.960 10.435 2.884 0.1696 -0.0976 -0.1644 19779TIP3 H115911 7.876 10.449 2.930 -0.1006 -1.7157 -0.1080 19779TIP3 H215912 8.021 10.494 2.929 -0.9079 1.0794 -0.1728 19780TIP3 OH215913 1.229 9.384 10.327 -0.3428 0.0572 -0.1196 19780TIP3 H115914 1.208 9.298 10.363 -2.7790 0.7791 0.4051 19780TIP3 H215915 1.187 9.384 10.240 1.4428 0.0117 -1.0227 19781TIP3 OH215916 0.646 4.424 11.419 -0.1168 0.1818 -0.1395 19781TIP3 H115917 0.630 4.331 11.405 0.2278 -0.0539 0.9270 19781TIP3 H215918 0.619 4.466 11.337 -2.6564 -0.5719 0.2447 19782TIP3 OH215919 0.178 10.728 11.427 -0.2428 -0.4480 -0.1740 19782TIP3 H115920 0.131 10.796 11.475 0.0533 -0.5469 0.2656 19782TIP3 H215921 0.147 10.736 11.337 -0.6839 -0.1524 0.0008 19783TIP3 OH215922 10.817 3.057 2.379 -0.3335 0.2065 -0.1102 19783TIP3 H115923 10.791 3.108 2.456 0.4991 2.0350 -1.0003 19783TIP3 H215924 10.913 3.063 2.377 -0.3341 0.0456 -1.1975 19784TIP3 OH215925 2.382 11.042 1.595 0.2352 0.2292 0.2701 19784TIP3 H115926 2.440 11.090 1.655 -0.0916 1.1085 -0.1060 19784TIP3 H215927 2.304 11.095 1.589 0.6326 0.6674 -1.6958 19785TIP3 OH215928 1.210 6.488 12.823 -0.3868 0.1586 -0.6559 19785TIP3 H115929 1.155 6.460 12.895 1.1147 -0.5764 0.2690 19785TIP3 H215930 1.231 6.407 12.776 0.5073 0.3047 -0.5262 19786TIP3 OH215931 0.448 8.074 9.686 -0.2760 0.3049 0.0797 19786TIP3 H115932 0.471 8.095 9.596 -0.9893 -1.3836 -0.5233 19786TIP3 H215933 0.354 8.057 9.684 -0.1974 -0.3484 1.0225 19787TIP3 OH215934 6.128 0.991 1.448 0.1496 0.1986 0.2076 19787TIP3 H115935 6.048 1.035 1.422 0.6863 0.2918 -1.3881 19787TIP3 H215936 6.102 0.901 1.467 -0.3184 0.2094 -0.3752 19788TIP3 OH215937 0.714 2.535 10.857 -0.0353 0.2771 0.4479 19788TIP3 H115938 0.689 2.582 10.778 0.1636 0.4351 0.4796 19788TIP3 H215939 0.642 2.474 10.872 -1.2847 1.9234 1.5300 19789TIP3 OH215940 10.429 3.489 12.163 -0.0655 -0.1352 0.0612 19789TIP3 H115941 10.434 3.551 12.091 0.4645 -0.7939 -0.4878 19789TIP3 H215942 10.484 3.527 12.232 -0.5506 0.4805 0.1153 19790TIP3 OH215943 8.943 4.625 10.996 -0.0683 0.5196 -0.1790 19790TIP3 H115944 8.940 4.668 10.911 -0.6562 -0.9886 -0.9618 19790TIP3 H215945 8.885 4.549 10.986 2.0816 -1.3144 0.6372 19791TIP3 OH215946 2.740 8.653 8.904 -1.0290 -0.1300 0.1782 19791TIP3 H115947 2.832 8.679 8.907 -1.0109 -0.1282 -0.3476 19791TIP3 H215948 2.693 8.727 8.943 -0.8251 -0.0436 0.2632 19792TIP3 OH215949 8.401 3.849 9.358 0.1028 -0.4882 -0.4350 19792TIP3 H115950 8.318 3.839 9.311 -0.3195 3.1116 -0.7046 19792TIP3 H215951 8.375 3.881 9.445 1.1586 0.1552 -0.3371 19793TIP3 OH215952 11.352 11.269 13.395 0.2494 0.0678 0.0742 19793TIP3 H115953 11.311 11.242 13.477 1.8974 0.9484 1.2634 19793TIP3 H215954 11.355 11.365 13.401 0.5972 0.1248 -0.9055 19794TIP3 OH215955 1.356 6.300 0.007 0.0998 0.4297 -0.1952 19794TIP3 H115956 1.378 6.220 0.055 -0.4276 0.7229 0.5660 19794TIP3 H215957 1.287 6.274 -0.054 0.0554 0.2669 -0.0765 19795TIP3 OH215958 9.368 7.655 0.268 -1.0672 0.0195 0.0062 19795TIP3 H115959 9.438 7.640 0.331 0.6106 -0.7169 -1.9165 19795TIP3 H215960 9.397 7.610 0.189 -3.7480 -0.3126 -0.8865 19796TIP3 OH215961 7.185 1.024 4.553 0.4062 -0.1185 0.1478 19796TIP3 H115962 7.111 1.072 4.591 0.5122 1.5345 -1.5808 19796TIP3 H215963 7.245 1.010 4.626 -1.1944 -0.7318 1.4046 19797TIP3 OH215964 4.422 0.331 0.295 1.0916 0.0846 0.4838 19797TIP3 H115965 4.479 0.371 0.361 -2.2285 4.0499 1.4089 19797TIP3 H215966 4.436 0.385 0.217 -1.0334 1.0336 0.6815 19798TIP3 OH215967 3.905 11.041 10.297 0.6144 0.8984 -0.0044 19798TIP3 H115968 3.847 11.103 10.342 -1.0294 0.5198 -1.4606 19798TIP3 H215969 3.990 11.051 10.340 0.2976 3.8126 0.1410 19799TIP3 OH215970 7.710 4.597 12.044 0.3451 -0.1572 0.4593 19799TIP3 H115971 7.789 4.606 12.097 -0.5111 2.7350 1.4186 19799TIP3 H215972 7.640 4.581 12.108 -0.3612 1.0656 0.0149 19800TIP3 OH215973 3.012 9.722 11.897 -0.9943 0.7843 0.1489 19800TIP3 H115974 3.010 9.650 11.833 0.0168 1.8608 -1.1595 19800TIP3 H215975 2.996 9.679 11.981 -2.5446 -0.6675 -0.8110 19801TIP3 OH215976 10.336 4.535 12.436 0.0526 -0.7655 -0.0769 19801TIP3 H115977 10.304 4.619 12.404 1.3414 -0.1567 0.2019 19801TIP3 H215978 10.417 4.520 12.389 -0.6595 -2.3677 -0.8789 19802TIP3 OH215979 2.581 1.931 11.306 0.3458 -1.0078 0.5412 19802TIP3 H115980 2.628 1.956 11.385 -0.2793 -0.4977 0.7645 19802TIP3 H215981 2.644 1.942 11.235 0.5223 -0.2041 0.8189 19803TIP3 OH215982 11.565 0.904 3.585 0.0834 0.1715 -0.3251 19803TIP3 H115983 11.553 0.873 3.495 -1.7249 0.2720 -0.1406 19803TIP3 H215984 11.572 0.999 3.577 1.4264 0.0857 -0.4730 19804TIP3 OH215985 11.229 3.508 8.579 0.2356 0.0425 0.3763 19804TIP3 H115986 11.244 3.603 8.588 -1.1115 0.2582 0.6903 19804TIP3 H215987 11.202 3.496 8.488 0.8232 -0.1110 0.2194 19805TIP3 OH215988 4.245 5.341 10.683 0.3059 -0.0056 -0.0659 19805TIP3 H115989 4.213 5.376 10.600 0.0132 0.5411 0.2746 19805TIP3 H215990 4.339 5.328 10.669 0.0976 -0.8253 -0.7892 19806TIP3 OH215991 6.449 5.639 9.822 -0.0875 0.5720 -0.1042 19806TIP3 H115992 6.536 5.601 9.826 -0.2072 0.3837 1.2835 19806TIP3 H215993 6.452 5.700 9.749 0.7109 -0.6227 -1.0944 19807TIP3 OH215994 7.696 5.012 0.677 -0.3118 0.2286 -0.2770 19807TIP3 H115995 7.703 4.970 0.592 2.0588 -0.3203 0.1215 19807TIP3 H215996 7.780 4.996 0.719 -1.0875 1.2564 1.8289 19808TIP3 OH215997 4.002 5.529 12.134 -0.4179 0.6482 0.2728 19808TIP3 H115998 3.965 5.441 12.138 -2.0302 1.3050 0.4760 19808TIP3 H215999 3.932 5.587 12.165 0.9213 1.9294 1.0995 19809TIP3 OH216000 4.367 10.846 4.469 0.4079 -0.3456 -0.8772 19809TIP3 H116001 4.286 10.832 4.518 1.0812 -0.3403 0.2806 19809TIP3 H216002 4.421 10.769 4.488 1.2039 0.2841 -0.5101 19810TIP3 OH216003 0.890 10.438 12.646 -0.5939 -0.0267 0.1447 19810TIP3 H116004 0.818 10.379 12.626 -0.7983 0.5717 -0.9300 19810TIP3 H216005 0.877 10.462 12.738 -0.9865 -0.9738 0.3473 19811TIP3 OH216006 8.693 5.184 9.343 0.1615 0.3633 -0.5344 19811TIP3 H116007 8.773 5.206 9.296 1.6376 -1.9853 0.7376 19811TIP3 H216008 8.679 5.258 9.402 0.5216 1.4691 -1.7906 19812TIP3 OH216009 1.052 11.294 10.546 0.5946 -0.4018 0.3209 19812TIP3 H116010 1.139 11.255 10.550 0.1282 -1.5742 -0.3576 19812TIP3 H216011 1.043 11.342 10.628 2.6237 1.4244 -0.4276 19813TIP3 OH216012 10.484 5.083 13.376 -0.5419 0.4492 -0.5784 19813TIP3 H116013 10.522 5.166 13.348 0.2166 0.6529 0.9562 19813TIP3 H216014 10.527 5.063 13.459 -0.8338 -1.4010 -0.8201 19814TIP3 OH216015 6.036 7.129 11.044 0.4911 0.0777 -0.0370 19814TIP3 H116016 5.997 7.087 11.120 -0.1654 -1.3155 -1.0921 19814TIP3 H216017 6.116 7.079 11.027 0.0523 -0.3459 -0.9091 19815TIP3 OH216018 9.654 0.658 8.994 -0.1905 -0.0170 0.4798 19815TIP3 H116019 9.710 0.623 8.925 -1.4313 0.0464 -0.6125 19815TIP3 H216020 9.570 0.613 8.983 -0.3137 -0.2916 2.2217 19816TIP3 OH216021 1.474 6.984 0.587 0.2749 0.3431 0.0727 19816TIP3 H116022 1.475 7.007 0.494 -0.4337 -0.0878 -0.0434 19816TIP3 H216023 1.562 6.949 0.604 0.3024 0.1194 -0.5078 19817TIP3 OH216024 3.876 6.269 10.609 0.4578 -0.3529 0.2175 19817TIP3 H116025 3.879 6.245 10.701 -0.4650 2.6868 1.1466 19817TIP3 H216026 3.786 6.297 10.594 0.9455 0.5439 -1.2435 19818TIP3 OH216027 4.737 8.736 2.586 -0.1635 0.5886 0.4499 19818TIP3 H116028 4.723 8.820 2.629 0.2103 -0.3395 2.4983 19818TIP3 H216029 4.797 8.689 2.643 -1.2612 -1.5205 -0.0133 19819TIP3 OH216030 4.454 9.785 12.406 0.0657 0.4233 0.1056 19819TIP3 H116031 4.479 9.838 12.482 -0.9227 2.7007 -1.0493 19819TIP3 H216032 4.371 9.822 12.378 0.6833 0.0737 -2.4342 19820TIP3 OH216033 2.942 9.471 1.531 0.3896 -0.1410 0.1770 19820TIP3 H116034 2.962 9.554 1.573 1.9315 -0.5103 0.2269 19820TIP3 H216035 3.026 9.427 1.523 -0.3007 -1.4045 -0.4901 19821TIP3 OH216036 9.669 6.946 3.788 0.3394 -0.1824 -0.3683 19821TIP3 H116037 9.631 7.021 3.744 0.9339 0.4803 0.2290 19821TIP3 H216038 9.603 6.877 3.781 -1.0213 0.9748 0.7487 19822TIP3 OH216039 2.897 7.343 3.750 0.4938 -0.7880 0.4743 19822TIP3 H116040 2.840 7.267 3.761 -0.5522 -0.4056 -1.7461 19822TIP3 H216041 2.973 7.310 3.702 0.6816 -0.6838 0.6959 19823TIP3 OH216042 11.108 2.340 2.675 0.2007 -0.1298 0.5549 19823TIP3 H116043 11.034 2.390 2.706 -1.2126 -1.4052 -0.5857 19823TIP3 H216044 11.146 2.393 2.605 0.0825 0.3074 0.8219 19824TIP3 OH216045 9.653 1.220 3.122 -0.0278 -0.0974 0.4155 19824TIP3 H116046 9.720 1.152 3.113 -0.8017 -0.9657 0.8831 19824TIP3 H216047 9.573 1.178 3.090 -0.4982 0.6567 0.5761 19825TIP3 OH216048 10.093 4.705 12.831 -0.4339 0.2157 -0.1106 19825TIP3 H116049 10.129 4.779 12.784 -0.3193 -0.3064 -0.8602 19825TIP3 H216050 9.998 4.720 12.832 -0.3932 0.4713 -0.0786 19826TIP3 OH216051 10.982 2.620 4.501 -0.1075 -0.7628 -0.4425 19826TIP3 H116052 11.050 2.617 4.568 -0.3570 0.4585 -0.1085 19826TIP3 H216053 10.967 2.528 4.477 0.7439 -1.1304 0.3919 19827TIP3 OH216054 2.527 3.829 12.940 -0.6556 0.6699 -0.0338 19827TIP3 H116055 2.607 3.788 12.973 -1.5465 -0.6623 0.5486 19827TIP3 H216056 2.533 3.920 12.969 2.0420 1.4334 -2.5422 19828TIP3 OH216057 10.845 2.421 9.077 -0.4187 0.3574 -0.5645 19828TIP3 H116058 10.898 2.494 9.045 -0.1547 0.0793 -0.7660 19828TIP3 H216059 10.907 2.367 9.126 -1.1712 1.7827 2.1831 19829TIP3 OH216060 -0.011 4.758 3.794 0.7572 0.8957 -0.4844 19829TIP3 H116061 0.015 4.727 3.881 0.9315 -0.2150 -0.9209 19829TIP3 H216062 0.062 4.814 3.766 1.4948 -0.1046 -0.6107 19830TIP3 OH216063 3.470 8.361 3.259 -0.0205 0.7888 0.5537 19830TIP3 H116064 3.436 8.311 3.333 -0.7864 1.8657 0.9468 19830TIP3 H216065 3.534 8.421 3.299 1.0808 -0.0087 0.0522 19831TIP3 OH216066 6.359 1.895 3.449 -0.3349 -0.3441 -0.2310 19831TIP3 H116067 6.282 1.905 3.505 1.0141 2.2506 1.3791 19831TIP3 H216068 6.388 1.805 3.463 -1.6169 -0.5884 1.0793 19832TIP3 OH216069 0.416 2.393 8.834 0.1285 0.3473 0.0774 19832TIP3 H116070 0.455 2.324 8.887 0.7377 0.4362 -0.2497 19832TIP3 H216071 0.477 2.405 8.761 0.8241 2.3223 0.9336 19833TIP3 OH216072 6.748 4.961 0.719 -0.4078 -0.2279 -0.3417 19833TIP3 H116073 6.670 4.908 0.729 -1.2461 0.9389 -0.4967 19833TIP3 H216074 6.758 5.007 0.803 0.2824 -0.5832 -0.2182 19834TIP3 OH216075 1.040 0.826 2.586 -0.3881 0.3199 -0.4714 19834TIP3 H116076 0.981 0.753 2.604 -1.6418 1.0911 -1.2625 19834TIP3 H216077 1.025 0.846 2.494 2.6267 -0.7414 -1.2914 19835TIP3 OH216078 9.383 4.749 11.080 -0.1354 -0.2455 -0.4587 19835TIP3 H116079 9.462 4.712 11.121 -0.4175 1.4785 1.8410 19835TIP3 H216080 9.357 4.820 11.138 -2.4073 0.3782 -2.1038 19836TIP3 OH216081 7.122 2.190 10.293 0.6248 0.6672 -0.2843 19836TIP3 H116082 7.079 2.272 10.320 0.0550 0.2238 0.1872 19836TIP3 H216083 7.155 2.152 10.375 -0.7597 -0.4910 -0.2236 19837TIP3 OH216084 6.955 5.110 10.586 0.9227 -0.5036 -0.4428 19837TIP3 H116085 6.962 5.085 10.678 1.3729 -1.6674 -0.7792 19837TIP3 H216086 7.009 5.046 10.540 0.2228 -0.2984 -1.5740 19838TIP3 OH216087 11.332 9.309 2.179 -0.7152 -0.2141 -0.0517 19838TIP3 H116088 11.268 9.241 2.162 0.9347 -1.6334 -0.9241 19838TIP3 H216089 11.379 9.279 2.257 -0.1690 0.0753 -0.2620 19839TIP3 OH216090 8.180 3.368 11.248 0.3210 0.1392 0.4960 19839TIP3 H116091 8.188 3.294 11.308 0.1456 0.5216 1.0005 19839TIP3 H216092 8.199 3.445 11.301 -0.3040 0.5247 0.1813 19840TIP3 OH216093 11.104 7.593 3.998 0.0452 -0.0571 -0.4685 19840TIP3 H116094 11.068 7.509 3.969 -1.0026 0.5889 -1.1001 19840TIP3 H216095 11.028 7.650 4.008 0.7924 1.0301 -0.7517 19841TIP3 OH216096 5.858 0.392 0.015 -0.2756 -0.2035 -0.2317 19841TIP3 H116097 5.897 0.373 0.100 -0.8187 -0.6808 -0.0844 19841TIP3 H216098 5.773 0.429 0.035 1.2094 3.8470 -0.4358 19842TIP3 OH216099 3.314 7.169 1.565 -0.2438 0.1413 -0.4548 19842TIP3 H116100 3.362 7.247 1.591 0.2308 0.1240 -1.2462 19842TIP3 H216101 3.365 7.096 1.601 -0.3931 0.1739 -0.1763 19843TIP3 OH216102 4.101 7.180 13.542 -1.1210 -0.4290 0.0817 19843TIP3 H116103 4.076 7.219 13.626 -2.2700 -1.3770 0.2117 19843TIP3 H216104 4.024 7.192 13.487 -0.3326 0.3008 -0.9114 19844TIP3 OH216105 0.369 2.965 1.495 -0.1810 0.2491 0.4482 19844TIP3 H116106 0.429 2.894 1.517 1.6692 1.7998 0.7486 19844TIP3 H216107 0.418 3.019 1.431 -0.3717 2.6461 2.1768 19845TIP3 OH216108 8.713 0.240 3.172 0.7412 -0.5320 0.5001 19845TIP3 H116109 8.694 0.334 3.166 -0.3523 -0.7610 0.0939 19845TIP3 H216110 8.659 0.200 3.104 0.0568 -1.6013 1.6305 19846TIP3 OH216111 4.504 0.630 4.699 0.0837 -0.0860 0.2669 19846TIP3 H116112 4.468 0.710 4.738 1.1026 0.0669 0.9511 19846TIP3 H216113 4.581 0.610 4.753 1.2442 -0.1753 -1.3793 19847TIP3 OH216114 11.135 3.818 2.611 0.2373 0.1107 -0.1306 19847TIP3 H116115 11.230 3.817 2.603 0.0994 -1.6476 -2.8681 19847TIP3 H216116 11.112 3.728 2.635 -0.7451 0.5798 0.7834 19848TIP3 OH216117 5.832 3.360 9.588 0.3660 -0.2628 -0.2794 19848TIP3 H116118 5.753 3.318 9.621 0.2629 0.1837 0.0408 19848TIP3 H216119 5.882 3.383 9.666 1.2106 -1.2951 -0.5011 19849TIP3 OH216120 5.998 4.794 10.632 -0.0087 0.2677 -0.9468 19849TIP3 H116121 5.999 4.780 10.727 -2.4834 -1.6790 -1.1005 19849TIP3 H216122 6.076 4.747 10.600 1.1080 1.3294 0.1177 19850TIP3 OH216123 9.082 4.367 10.127 0.6731 0.2459 -0.5074 19850TIP3 H116124 9.149 4.375 10.195 1.4673 -0.2170 -1.2110 19850TIP3 H216125 9.034 4.449 10.131 -0.4980 -0.4622 1.8238 19851TIP3 OH216126 5.779 6.149 4.392 0.7294 -0.3457 0.4757 19851TIP3 H116127 5.770 6.056 4.411 -2.1329 -0.0835 0.8982 19851TIP3 H216128 5.833 6.183 4.463 0.4323 -1.4194 1.2429 19852TIP3 OH216129 1.374 9.065 0.453 -0.4104 0.0053 -0.2480 19852TIP3 H116130 1.461 9.106 0.453 0.0375 -0.9083 -1.1223 19852TIP3 H216131 1.322 9.121 0.396 -0.4614 0.6612 0.4235 19853TIP3 OH216132 7.808 5.336 4.038 -0.5099 -0.3400 0.5012 19853TIP3 H116133 7.768 5.388 4.108 -3.0257 -0.0330 -1.0125 19853TIP3 H216134 7.820 5.249 4.075 -3.1950 -0.5966 0.9709 19854TIP3 OH216135 5.281 3.684 3.245 -0.5141 0.5817 -0.6078 19854TIP3 H116136 5.235 3.673 3.162 -1.0192 1.1475 -0.4096 19854TIP3 H216137 5.236 3.624 3.305 0.2473 -0.2947 -0.8803 19855TIP3 OH216138 6.523 3.252 10.909 0.0671 0.4984 0.7750 19855TIP3 H116139 6.554 3.264 10.819 -1.0742 1.0512 0.4449 19855TIP3 H216140 6.505 3.340 10.940 0.7148 0.3300 1.6542 19856TIP3 OH216141 10.946 10.869 13.563 0.2672 0.1916 -0.3167 19856TIP3 H116142 10.933 10.802 13.496 -1.2108 -0.1232 0.2430 19856TIP3 H216143 10.858 10.903 13.580 0.3307 -0.7543 2.5057 19857TIP3 OH216144 6.504 1.291 9.157 0.0478 0.0966 0.6702 19857TIP3 H116145 6.575 1.305 9.095 0.0464 -1.9142 0.1503 19857TIP3 H216146 6.531 1.215 9.208 -1.6403 -0.6334 0.5469 19858TIP3 OH216147 8.474 3.462 0.021 -0.0460 -0.7131 -0.2440 19858TIP3 H116148 8.417 3.481 0.096 0.8680 -1.3179 0.6158 19858TIP3 H216149 8.420 3.408 -0.037 0.0884 -2.5755 1.2641 19859TIP3 OH216150 9.369 10.170 1.070 0.0479 0.6371 0.4515 19859TIP3 H116151 9.312 10.116 1.124 -0.6742 -0.1984 -1.0990 19859TIP3 H216152 9.397 10.113 0.999 0.7583 1.7839 -0.2348 19860TIP3 OH216153 1.961 4.411 3.343 -0.2776 0.0156 0.5789 19860TIP3 H116154 1.978 4.367 3.426 1.2668 0.8871 0.7688 19860TIP3 H216155 1.873 4.383 3.318 -0.9504 0.0597 2.7226 19861TIP3 OH216156 2.943 1.932 11.052 -0.4674 -0.2216 0.0370 19861TIP3 H116157 3.031 1.894 11.049 -0.9547 -1.3810 -2.5699 19861TIP3 H216158 2.886 1.858 11.074 -0.9841 -0.0227 -0.5878 19862TIP3 OH216159 0.041 7.118 11.454 -0.2918 0.1962 0.4195 19862TIP3 H116160 0.079 7.100 11.369 -2.0955 0.8675 -0.5761 19862TIP3 H216161 0.039 7.213 11.461 1.1676 0.1663 1.8704 19863TIP3 OH216162 2.932 6.393 12.030 0.0662 -0.3827 -0.4803 19863TIP3 H116163 2.940 6.331 11.958 -1.9347 1.4488 -2.4524 19863TIP3 H216164 2.838 6.411 12.035 0.3307 0.7264 1.6063 19864TIP3 OH216165 5.079 3.906 1.370 0.0386 -0.5735 0.3152 19864TIP3 H116166 5.098 3.859 1.451 -0.4202 -1.9216 -0.3273 19864TIP3 H216167 5.159 3.955 1.351 0.6785 -1.4165 0.8045 19865TIP3 OH216168 0.824 3.355 11.626 0.1803 -0.6294 -0.2177 19865TIP3 H116169 0.777 3.317 11.700 0.9547 -0.4040 0.4019 19865TIP3 H216170 0.904 3.302 11.619 0.7536 0.1930 -0.0238 19866TIP3 OH216171 2.449 2.217 11.880 -0.3008 -0.7800 -0.0328 19866TIP3 H116172 2.489 2.199 11.965 0.2347 -2.0999 -0.5506 19866TIP3 H216173 2.380 2.151 11.871 1.2563 -2.2875 -1.6764 19867TIP3 OH216174 1.968 7.595 10.716 -0.4065 -0.2922 -0.4995 19867TIP3 H116175 2.045 7.543 10.693 -0.6037 -0.5668 -0.5411 19867TIP3 H216176 1.980 7.615 10.809 -0.6478 -0.9559 -0.3221 19868TIP3 OH216177 9.353 5.134 11.317 0.2558 -0.4295 -0.2675 19868TIP3 H116178 9.278 5.117 11.374 -0.9012 1.9015 -0.9413 19868TIP3 H216179 9.429 5.125 11.374 -0.5461 -2.1801 0.6044 19869TIP3 OH216180 6.867 3.271 9.486 -0.0795 0.2293 -0.3195 19869TIP3 H116181 6.914 3.195 9.452 -1.7888 -1.1137 0.1968 19869TIP3 H216182 6.937 3.332 9.512 1.3253 -0.3149 -2.4701 19870TIP3 OH216183 10.856 5.505 1.650 -0.3280 -0.5134 -0.1384 19870TIP3 H116184 10.801 5.547 1.716 -0.0033 -0.4298 0.0779 19870TIP3 H216185 10.897 5.577 1.603 -0.5423 -0.5735 -0.4190 19871TIP3 OH216186 0.847 10.366 10.527 0.6831 -0.5298 -0.2814 19871TIP3 H116187 0.931 10.412 10.531 0.4382 -0.1462 0.6344 19871TIP3 H216188 0.789 10.417 10.583 -0.3813 -0.3570 -1.4982 19872TIP3 OH216189 4.488 6.655 4.587 0.1927 0.1148 -0.3436 19872TIP3 H116190 4.569 6.662 4.638 -0.6140 0.7154 0.8996 19872TIP3 H216191 4.419 6.681 4.648 -0.8658 0.3426 -1.6033 19873TIP3 OH216192 10.900 2.340 0.018 0.0747 0.2841 -0.1631 19873TIP3 H116193 10.845 2.317 0.092 -2.0578 1.9297 -1.1243 19873TIP3 H216194 10.907 2.260 -0.034 0.0161 -0.3853 0.8548 19874TIP3 OH216195 9.034 1.725 5.465 -0.3399 -0.1267 0.0536 19874TIP3 H116196 8.951 1.683 5.441 0.2492 -2.2389 1.4392 19874TIP3 H216197 9.036 1.805 5.412 -1.3858 -1.9795 -3.0972 19875TIP3 OH216198 1.012 4.239 10.795 -0.1427 -0.1704 0.1675 19875TIP3 H116199 1.107 4.231 10.795 -0.0557 0.7209 0.1056 19875TIP3 H216200 0.982 4.176 10.861 0.5130 -0.2584 0.3859 19876TIP3 OH216201 3.538 3.112 0.745 0.0959 0.7021 -0.1099 19876TIP3 H116202 3.557 3.024 0.779 -0.0032 0.3595 -0.9053 19876TIP3 H216203 3.598 3.122 0.671 1.6794 2.1904 1.2871 19877TIP3 OH216204 11.484 2.718 5.008 0.3671 -0.1037 0.5732 19877TIP3 H116205 11.545 2.653 5.042 -0.9017 -1.4071 0.4905 19877TIP3 H216206 11.453 2.766 5.085 2.1302 1.1962 0.5197 19878TIP3 OH216207 11.215 0.663 0.958 0.0960 -0.1845 -0.2770 19878TIP3 H116208 11.125 0.657 0.991 -0.3548 0.9865 -1.2508 19878TIP3 H216209 11.213 0.617 0.874 0.3300 0.1436 -0.4621 19879TIP3 OH216210 7.753 5.696 0.670 -0.3293 0.0193 -0.0975 19879TIP3 H116211 7.676 5.658 0.627 -1.1108 0.3286 1.0174 19879TIP3 H216212 7.821 5.694 0.602 -1.2275 -0.5251 -1.0046 19880TIP3 OH216213 9.472 9.881 1.680 -0.1942 0.0136 -0.0619 19880TIP3 H116214 9.450 9.860 1.590 -0.5451 -2.9880 0.6163 19880TIP3 H216215 9.559 9.920 1.676 0.4841 -1.5656 -1.5806 19881TIP3 OH216216 2.793 10.093 10.140 0.1816 -0.7976 -0.1389 19881TIP3 H116217 2.841 10.022 10.182 1.4133 -0.2972 -0.6716 19881TIP3 H216218 2.860 10.156 10.113 -0.8435 0.3869 -0.0388 19882TIP3 OH216219 7.308 10.714 0.218 0.4305 -0.1641 0.0768 19882TIP3 H116220 7.243 10.646 0.199 2.1951 -2.4867 1.7901 19882TIP3 H216221 7.276 10.755 0.298 1.1316 -1.4830 1.0681 19883TIP3 OH216222 3.078 2.830 10.211 -0.0009 0.4656 0.3601 19883TIP3 H116223 3.096 2.877 10.293 -1.9787 -0.1961 1.2489 19883TIP3 H216224 3.004 2.877 10.173 0.8223 0.6873 -1.0320 19884TIP3 OH216225 1.051 4.591 11.761 0.2668 0.4593 -0.5594 19884TIP3 H116226 1.043 4.496 11.763 1.3684 0.3439 1.4304 19884TIP3 H216227 1.096 4.611 11.680 2.9717 -1.0439 0.4588 19885TIP3 OH216228 1.040 3.929 13.500 -0.1737 0.5896 -0.2048 19885TIP3 H116229 1.053 3.921 13.594 0.6619 -1.0843 -0.4254 19885TIP3 H216230 1.101 3.866 13.462 -1.3859 0.3196 -1.8053 19886TIP3 OH216231 5.337 2.349 13.281 0.3337 0.5110 0.5062 19886TIP3 H116232 5.430 2.357 13.257 0.4920 -0.4743 0.7279 19886TIP3 H216233 5.305 2.278 13.225 -0.5614 1.5137 -0.3005 19887TIP3 OH216234 6.993 6.859 0.604 -0.1798 0.7841 0.1894 19887TIP3 H116235 6.900 6.856 0.579 0.2284 0.1136 -1.3758 19887TIP3 H216236 6.995 6.918 0.679 -2.0240 -0.0718 0.9840 19888TIP3 OH216237 9.800 8.462 1.500 0.6383 0.2199 0.2182 19888TIP3 H116238 9.770 8.529 1.439 0.2408 -0.8443 -0.7835 19888TIP3 H216239 9.875 8.501 1.544 1.3933 0.7509 -1.4773 19889TIP3 OH216240 10.757 5.303 4.040 0.1952 -0.5082 -0.5402 19889TIP3 H116241 10.707 5.383 4.058 -0.9749 -0.3903 -3.6928 19889TIP3 H216242 10.848 5.332 4.040 -0.0062 0.2193 1.0226 19890TIP3 OH216243 10.829 2.703 0.064 -0.6970 -0.1518 0.1239 19890TIP3 H116244 10.747 2.740 0.031 -0.0779 1.4301 0.3031 19890TIP3 H216245 10.877 2.677 -0.014 -0.4456 0.9638 -0.1094 19891TIP3 OH216246 3.157 3.693 11.338 0.2607 0.3213 0.6098 19891TIP3 H116247 3.240 3.693 11.386 -0.4135 1.0384 1.8566 19891TIP3 H216248 3.121 3.780 11.354 -0.7659 -0.0061 0.1604 19892TIP3 OH216249 2.316 3.446 11.849 -0.5467 -0.3230 -0.4148 19892TIP3 H116250 2.364 3.368 11.878 0.1181 0.4263 0.6034 19892TIP3 H216251 2.224 3.421 11.853 -0.3350 -1.0902 -0.1846 19893TIP3 OH216252 7.138 5.425 0.115 0.0243 0.2147 0.3712 19893TIP3 H116253 7.188 5.495 0.072 -0.3255 -0.0032 -0.4188 19893TIP3 H216254 7.202 5.356 0.132 0.1021 0.1546 -0.1454 19894TIP3 OH216255 2.432 7.491 1.877 -0.7891 -0.3062 0.2688 19894TIP3 H116256 2.437 7.397 1.895 -0.0995 -0.0779 1.3155 19894TIP3 H216257 2.508 7.529 1.921 -1.3276 0.8106 0.2808 19895TIP3 OH216258 9.578 3.176 13.505 0.0258 -0.5048 0.0076 19895TIP3 H116259 9.494 3.153 13.545 0.1839 0.3243 0.8588 19895TIP3 H216260 9.555 3.210 13.419 -0.5114 -0.3038 0.2279 19896TIP3 OH216261 2.047 6.504 10.399 1.0847 0.4338 0.4278 19896TIP3 H116262 2.028 6.492 10.492 0.4541 -0.0422 0.2457 19896TIP3 H216263 2.118 6.568 10.397 1.3476 0.1815 1.2498 19897TIP3 OH216264 0.282 9.512 2.792 -0.0486 0.3978 -0.1715 19897TIP3 H116265 0.338 9.444 2.754 -0.3802 0.0618 -0.0618 19897TIP3 H216266 0.229 9.467 2.857 -1.0649 0.5367 -0.8869 19898TIP3 OH216267 10.249 4.582 8.521 -0.2468 0.7357 0.1889 19898TIP3 H116268 10.206 4.508 8.477 -0.0785 0.5096 0.3990 19898TIP3 H216269 10.331 4.593 8.474 0.2407 0.0591 0.8564 19899TIP3 OH216270 6.971 4.101 9.726 0.0399 -0.0809 0.3819 19899TIP3 H116271 6.945 4.071 9.639 -0.4888 3.0530 -0.6795 19899TIP3 H216272 7.049 4.051 9.747 -0.4245 -1.6636 -1.4223 19900TIP3 OH216273 6.315 9.768 1.862 0.9809 -0.2739 -0.2349 19900TIP3 H116274 6.278 9.840 1.914 1.0992 0.9763 -1.8025 19900TIP3 H216275 6.240 9.713 1.840 0.6923 0.0343 -0.0389 19901TIP3 OH216276 4.749 7.994 10.806 -0.2576 -0.2671 0.1445 19901TIP3 H116277 4.838 7.976 10.836 0.0722 -3.1322 -2.1804 19901TIP3 H216278 4.699 7.915 10.828 -1.3185 -0.1743 -1.7637 19902TIP3 OH216279 6.490 6.975 4.952 -0.2583 -0.1156 -0.0114 19902TIP3 H116280 6.533 6.893 4.976 2.1175 0.4378 -2.0440 19902TIP3 H216281 6.541 7.043 4.995 -0.6658 0.4400 -0.3830 19903TIP3 OH216282 0.527 7.620 13.391 0.4719 0.0164 0.6277 19903TIP3 H116283 0.485 7.653 13.311 0.2627 0.0140 0.7354 19903TIP3 H216284 0.535 7.526 13.377 2.1173 0.2462 -0.1661 19904TIP3 OH216285 4.282 4.641 2.389 0.0467 -0.0451 0.3965 19904TIP3 H116286 4.358 4.672 2.438 0.0324 0.6564 -0.0209 19904TIP3 H216287 4.207 4.672 2.438 0.0311 0.8562 -0.1794 19905TIP3 OH216288 9.354 5.762 11.328 -0.7059 -0.2915 1.1544 19905TIP3 H116289 9.447 5.746 11.318 -0.7291 0.7637 -1.9818 19905TIP3 H216290 9.337 5.753 11.422 2.6660 0.2867 1.9270 19906TIP3 OH216291 1.525 3.429 11.062 0.2504 -0.8040 -0.3306 19906TIP3 H116292 1.587 3.367 11.099 2.1070 1.4441 0.5855 19906TIP3 H216293 1.450 3.427 11.122 0.5469 -1.6562 0.0342 19907TIP3 OH216294 4.837 2.313 0.884 -0.1218 -0.0400 -0.4679 19907TIP3 H116295 4.913 2.356 0.921 -1.2131 0.6218 1.1046 19907TIP3 H216296 4.827 2.352 0.797 -0.5507 2.3069 0.5627 19908TIP3 OH216297 1.537 2.911 12.600 -0.3577 -0.6122 0.5370 19908TIP3 H116298 1.620 2.938 12.639 0.8560 -1.3640 -1.4098 19908TIP3 H216299 1.547 2.818 12.584 -1.5344 -0.6871 0.1164 19909TIP3 OH216300 1.779 0.557 1.684 -0.5570 -0.0210 -0.3458 19909TIP3 H116301 1.849 0.590 1.628 -0.9182 -0.6862 -1.2170 19909TIP3 H216302 1.810 0.572 1.773 1.1928 -1.2646 -0.6923 19910TIP3 OH216303 3.970 10.360 2.016 0.6486 0.0326 -0.2893 19910TIP3 H116304 4.041 10.396 1.963 0.3105 2.2164 0.6236 19910TIP3 H216305 3.994 10.269 2.029 3.3113 0.6891 0.0092 19911TIP3 OH216306 7.278 11.092 12.205 0.1149 -0.0202 -0.2251 19911TIP3 H116307 7.255 11.167 12.151 0.0667 -0.4768 -0.8563 19911TIP3 H216308 7.245 11.016 12.156 -1.6366 -0.3349 1.3482 19912TIP3 OH216309 7.370 0.729 3.423 -0.2767 0.0859 -0.1973 19912TIP3 H116310 7.444 0.673 3.450 1.0055 1.5135 -0.5985 19912TIP3 H216311 7.293 0.686 3.460 0.9257 -0.5440 1.7527 19913TIP3 OH216312 7.086 1.246 12.688 0.7605 0.0147 -0.1229 19913TIP3 H116313 7.040 1.321 12.650 1.5566 0.1304 -0.8795 19913TIP3 H216314 7.026 1.173 12.676 0.6007 0.2400 -0.7633 19914TIP3 OH216315 2.497 5.490 2.744 -0.0419 0.1162 -0.1476 19914TIP3 H116316 2.507 5.395 2.752 -0.9268 -0.0600 -0.9964 19914TIP3 H216317 2.515 5.523 2.833 0.0864 -0.8525 0.2004 19915TIP3 OH216318 9.647 3.416 8.009 0.0009 0.4212 0.1233 19915TIP3 H116319 9.584 3.348 7.986 0.9012 -0.6030 0.5725 19915TIP3 H216320 9.629 3.488 7.949 0.0758 -0.8569 -1.4751 19916TIP3 OH216321 9.687 4.716 3.667 0.4447 -0.0670 0.7184 19916TIP3 H116322 9.736 4.645 3.625 0.4094 0.6110 -0.5348 19916TIP3 H216323 9.611 4.730 3.611 -0.0441 0.3417 1.4633 19917TIP3 OH216324 5.450 4.598 1.762 -0.1326 -0.0827 -0.0396 19917TIP3 H116325 5.473 4.578 1.852 -1.1069 -0.8208 0.0608 19917TIP3 H216326 5.470 4.691 1.752 2.0175 -0.4741 0.2709 19918TIP3 OH216327 7.895 3.935 12.360 -0.5393 -0.0168 -0.2996 19918TIP3 H116328 7.981 3.959 12.326 -0.3636 0.0600 0.1886 19918TIP3 H216329 7.837 3.940 12.285 0.0839 -1.1399 -0.8862 19919TIP3 OH216330 6.011 3.356 13.610 -0.4587 -0.6625 0.1963 19919TIP3 H116331 6.095 3.314 13.594 -0.8279 -1.6635 0.8161 19919TIP3 H216332 5.971 3.364 13.523 1.2930 2.1473 -0.4792 19920TIP3 OH216333 9.484 8.384 3.575 0.2819 -0.3883 -0.6650 19920TIP3 H116334 9.573 8.413 3.597 0.6147 -0.3858 -1.9470 19920TIP3 H216335 9.431 8.463 3.585 0.4109 -0.3956 0.1392 19921TIP3 OH216336 2.413 9.714 11.731 0.2648 0.1748 -0.5844 19921TIP3 H116337 2.445 9.797 11.766 1.9539 -1.0902 1.0466 19921TIP3 H216338 2.362 9.739 11.654 0.5434 2.7214 -0.0339 19922TIP3 OH216339 3.686 5.385 11.514 -0.2243 -0.0156 0.0514 19922TIP3 H116340 3.769 5.341 11.535 0.7051 0.9857 -1.3721 19922TIP3 H216341 3.630 5.314 11.481 -0.3701 -0.9044 2.0795 19923TIP3 OH216342 9.466 1.124 3.701 -0.1563 -0.0657 -0.4122 19923TIP3 H116343 9.533 1.090 3.760 -1.1336 -1.9589 -0.3145 19923TIP3 H216344 9.515 1.154 3.624 1.0232 1.3855 0.8412 19924TIP3 OH216345 4.884 5.923 0.356 -0.0172 0.4160 0.7094 19924TIP3 H116346 4.854 5.988 0.420 0.3679 2.1514 -0.7911 19924TIP3 H216347 4.904 5.974 0.278 -1.7491 -1.7548 -1.2860 19925TIP3 OH216348 6.644 4.212 1.246 -0.2550 -0.3273 0.1493 19925TIP3 H116349 6.593 4.211 1.327 -1.2663 -2.9888 -0.4180 19925TIP3 H216350 6.581 4.239 1.179 -0.3336 -1.3380 -0.2017 19926TIP3 OH216351 6.357 4.947 0.867 0.5632 0.1010 0.3837 19926TIP3 H116352 6.426 5.013 0.865 1.3034 -0.5185 2.6466 19926TIP3 H216353 6.392 4.878 0.923 -2.1891 0.1119 2.3079 19927TIP3 OH216354 3.597 10.647 9.959 -0.4868 -0.6546 -0.1651 19927TIP3 H116355 3.624 10.700 10.034 -2.2778 -2.1796 1.6533 19927TIP3 H216356 3.502 10.642 9.966 -0.9961 0.8483 -3.7831 19928TIP3 OH216357 1.635 11.254 11.130 0.0668 0.0448 -1.3259 19928TIP3 H116358 1.712 11.307 11.110 2.6577 -2.1104 1.8511 19928TIP3 H216359 1.665 11.164 11.121 -2.2338 -0.8902 -0.4074 19929TIP3 OH216360 10.038 8.161 13.297 0.0485 -0.4507 0.4332 19929TIP3 H116361 10.130 8.187 13.300 -0.2342 0.5067 1.5059 19929TIP3 H216362 10.004 8.202 13.217 0.5443 -0.8293 0.0183 19930TIP3 OH216363 11.491 10.035 4.587 -0.1472 0.0735 0.2654 19930TIP3 H116364 11.559 10.028 4.520 1.4931 1.0644 1.7180 19930TIP3 H216365 11.425 9.972 4.561 0.4613 0.3622 -2.2014 19931TIP3 OH216366 7.646 0.842 1.692 -0.4957 0.2225 0.4165 19931TIP3 H116367 7.591 0.816 1.618 2.1482 -2.7910 -0.7594 19931TIP3 H216368 7.729 0.869 1.652 0.1434 1.0661 2.2123 19932TIP3 OH216369 7.238 4.798 3.080 0.4563 0.3480 -0.5566 19932TIP3 H116370 7.234 4.879 3.030 0.5558 0.2093 -0.7876 19932TIP3 H216371 7.189 4.734 3.028 -0.9369 0.6273 0.3349 19933TIP3 OH216372 3.714 8.410 11.893 0.1956 0.2322 -0.3930 19933TIP3 H116373 3.635 8.448 11.932 -1.3111 -2.3194 -0.6703 19933TIP3 H216374 3.716 8.445 11.804 -3.2441 -2.7345 -1.9225 19934TIP3 OH216375 5.826 7.699 13.169 -0.1191 -0.0270 0.4895 19934TIP3 H116376 5.842 7.615 13.126 -0.2323 -0.5635 1.4839 19934TIP3 H216377 5.876 7.762 13.116 -0.3857 -0.6410 -0.5172 19935TIP3 OH216378 4.719 5.248 11.552 -0.3535 0.2609 0.0150 19935TIP3 H116379 4.638 5.231 11.503 -0.8535 1.5311 0.3654 19935TIP3 H216380 4.780 5.280 11.486 0.4901 -2.3024 -0.5898 19936TIP3 OH216381 7.939 1.802 8.873 0.0638 0.6165 -0.1229 19936TIP3 H116382 7.862 1.849 8.841 -0.4673 0.8032 1.3918 19936TIP3 H216383 8.010 1.830 8.814 -0.0799 3.7524 1.0195 19937TIP3 OH216384 4.076 2.870 11.746 0.3120 -0.6056 -0.0147 19937TIP3 H116385 4.154 2.871 11.801 0.1482 -1.3095 0.2412 19937TIP3 H216386 4.005 2.897 11.805 0.6135 1.8996 -0.6919 19938TIP3 OH216387 7.702 2.921 0.077 0.5120 -0.0137 -0.1738 19938TIP3 H116388 7.763 2.913 0.003 0.0209 1.1392 -0.7442 19938TIP3 H216389 7.752 2.967 0.144 1.2535 -1.8693 0.5980 19939TIP3 OH216390 7.906 7.690 12.601 -0.3767 -0.2439 -0.1179 19939TIP3 H116391 7.959 7.759 12.642 -1.1219 0.6032 -0.5441 19939TIP3 H216392 7.912 7.708 12.507 0.4092 -1.5009 -0.3330 19940TIP3 OH216393 7.299 3.986 4.447 -0.8807 0.0853 -0.6389 19940TIP3 H116394 7.248 4.048 4.393 -0.0475 0.2869 -1.2037 19940TIP3 H216395 7.245 3.907 4.449 -0.2483 -0.5069 -3.1258 19941TIP3 OH216396 0.154 5.489 10.355 -0.8281 -0.3208 -0.0339 19941TIP3 H116397 0.152 5.570 10.406 -1.3131 0.3821 -1.1406 19941TIP3 H216398 0.069 5.449 10.371 -1.0981 0.0497 -0.5019 19942TIP3 OH216399 5.762 7.958 1.040 -0.0231 0.1359 -0.3028 19942TIP3 H116400 5.856 7.961 1.058 0.1380 -1.5080 -0.7717 19942TIP3 H216401 5.727 7.899 1.107 -0.7912 0.9592 0.0486 19943TIP3 OH216402 11.012 1.995 10.855 -0.3413 0.1113 0.2895 19943TIP3 H116403 11.064 1.951 10.922 -1.2871 -1.1433 0.2416 19943TIP3 H216404 11.038 1.953 10.773 0.7267 1.5618 -0.1569 19944TIP3 OH216405 11.310 11.590 12.974 0.0619 0.4734 -0.3120 19944TIP3 H116406 11.248 11.622 12.909 -0.8092 -0.2465 0.1336 19944TIP3 H216407 11.353 11.669 13.007 1.6883 0.7394 -2.8462 19945TIP3 OH216408 8.752 2.515 8.987 -0.3877 0.1870 0.0006 19945TIP3 H116409 8.769 2.609 8.985 -0.3999 0.1818 -0.6317 19945TIP3 H216410 8.664 2.505 8.952 -0.3532 -0.0653 -0.0215 19946TIP3 OH216411 0.660 1.415 1.026 -0.1245 0.3738 -0.1823 19946TIP3 H116412 0.694 1.498 1.060 -0.3665 0.9071 -1.2091 19946TIP3 H216413 0.593 1.389 1.089 -0.3852 1.2028 -0.1084 19947TIP3 OH216414 2.828 9.415 9.909 -0.0488 -0.3155 0.2345 19947TIP3 H116415 2.811 9.496 9.860 1.2012 -0.1923 -0.0171 19947TIP3 H216416 2.923 9.409 9.913 -0.1335 -1.3440 0.9849 19948TIP3 OH216417 3.080 11.200 4.415 0.3766 -0.4220 -0.8446 19948TIP3 H116418 3.024 11.155 4.353 -2.8507 1.1710 0.6806 19948TIP3 H216419 3.122 11.130 4.465 -3.7442 -2.0071 0.8640 19949TIP3 OH216420 3.010 4.864 11.519 -0.2630 0.3202 -0.3388 19949TIP3 H116421 2.942 4.815 11.566 0.3858 1.0647 1.4607 19949TIP3 H216422 3.091 4.839 11.562 0.5321 0.1611 -1.8557 19950TIP3 OH216423 7.428 10.946 12.383 -0.1462 0.8465 0.9199 19950TIP3 H116424 7.363 10.881 12.410 0.3787 -0.1880 -0.1989 19950TIP3 H216425 7.379 11.007 12.328 -0.1394 -0.1359 -0.2209 19951TIP3 OH216426 3.991 3.642 0.416 -0.2387 -0.0851 -0.1429 19951TIP3 H116427 4.004 3.548 0.428 1.6547 0.0072 -1.1792 19951TIP3 H216428 3.926 3.666 0.483 -1.4683 -2.2631 -0.4602 19952TIP3 OH216429 6.097 3.096 1.303 -0.3148 0.1753 0.5495 19952TIP3 H116430 6.032 3.031 1.278 0.3341 -0.0960 -0.4941 19952TIP3 H216431 6.156 3.102 1.228 -1.1964 3.0851 -0.0501 19953TIP3 OH216432 5.082 1.585 0.472 -0.0522 -0.0032 0.4382 19953TIP3 H116433 5.033 1.627 0.543 -0.2214 0.1950 0.2063 19953TIP3 H216434 5.056 1.633 0.393 0.2775 -0.1015 0.2683 19954TIP3 OH216435 6.651 6.651 12.548 -0.5165 -0.4380 -0.1917 19954TIP3 H116436 6.627 6.720 12.609 0.1593 0.8203 -1.2797 19954TIP3 H216437 6.606 6.674 12.467 -0.5637 -1.4866 -0.4783 19955TIP3 OH216438 3.236 3.248 12.601 -0.0785 -0.0130 -0.3941 19955TIP3 H116439 3.313 3.192 12.594 1.5776 1.2155 4.3229 19955TIP3 H216440 3.264 3.333 12.567 1.0108 0.5670 1.7533 19956TIP3 OH216441 1.874 11.121 4.276 -0.4320 0.3324 -0.0752 19956TIP3 H116442 1.845 11.209 4.297 -1.0293 0.0907 0.1222 19956TIP3 H216443 1.877 11.076 4.360 1.6321 0.6635 0.0895 19957TIP3 OH216444 5.794 8.539 12.029 -0.0635 0.0476 0.0669 19957TIP3 H116445 5.851 8.544 11.952 -0.5943 0.9410 -0.2911 19957TIP3 H216446 5.713 8.583 12.001 -1.1318 -1.6222 0.3876 19958TIP3 OH216447 6.918 4.634 2.667 -0.2926 0.3479 0.1345 19958TIP3 H116448 7.012 4.622 2.679 -0.6023 -0.7186 1.7422 19958TIP3 H216449 6.890 4.560 2.614 -0.0335 1.4452 -1.6213 19959TIP3 OH216450 2.529 4.894 3.170 0.2918 -0.1107 0.7679 19959TIP3 H116451 2.556 4.896 3.262 0.6003 1.4346 0.6724 19959TIP3 H216452 2.469 4.968 3.161 1.5638 0.8157 -0.6361 19960TIP3 OH216453 0.567 8.846 9.175 0.2101 -0.2976 -0.1676 19960TIP3 H116454 0.662 8.845 9.165 0.0604 -0.1931 -1.9399 19960TIP3 H216455 0.544 8.939 9.180 0.1604 -0.2970 -0.3731 19961TIP3 OH216456 8.752 7.227 11.608 0.4083 0.4008 0.7896 19961TIP3 H116457 8.806 7.203 11.532 0.2991 3.4155 -0.4015 19961TIP3 H216458 8.673 7.264 11.570 -0.7971 -0.3065 2.4800 19962TIP3 OH216459 0.340 10.540 12.568 -0.1075 0.1118 -0.1301 19962TIP3 H116460 0.430 10.510 12.580 0.0337 0.8029 0.6579 19962TIP3 H216461 0.287 10.460 12.573 0.3216 -0.1157 1.1935 19963TIP3 OH216462 8.459 2.754 11.261 0.4873 0.0396 -1.0009 19963TIP3 H116463 8.379 2.789 11.300 -0.4073 -0.9635 -1.8360 19963TIP3 H216464 8.530 2.799 11.306 -0.5168 0.1022 0.6163 19964TIP3 OH216465 11.544 0.957 1.955 -0.0424 0.8490 0.2811 19964TIP3 H116466 11.463 1.008 1.959 -1.7247 -1.6257 0.7600 19964TIP3 H216467 11.543 0.918 1.867 1.0439 1.3734 0.0260 19965TIP3 OH216468 10.666 6.373 12.164 0.3282 0.0991 -0.5206 19965TIP3 H116469 10.639 6.397 12.076 1.0248 -1.3166 -1.1599 19965TIP3 H216470 10.733 6.437 12.188 -0.7336 1.2253 -0.5067 19966TIP3 OH216471 10.096 5.686 10.943 0.0048 -0.4184 -0.2374 19966TIP3 H116472 10.070 5.690 11.035 -2.7131 0.1970 -0.9436 19966TIP3 H216473 10.071 5.598 10.914 0.1636 -0.3643 -0.5476 19967TIP3 OH216474 4.090 10.637 1.978 0.7079 0.6814 -0.6478 19967TIP3 H116475 4.155 10.697 2.013 1.1481 0.7716 -1.5976 19967TIP3 H216476 4.020 10.694 1.945 -0.4495 0.5658 1.4045 19968TIP3 OH216477 9.075 0.028 1.605 -0.4372 0.6330 0.2029 19968TIP3 H116478 9.057 0.120 1.621 0.8481 1.0436 -0.5824 19968TIP3 H216479 9.020 0.005 1.531 -0.0839 1.0247 -0.1851 19969TIP3 OH216480 3.373 3.880 12.654 -0.0571 0.4352 -0.2864 19969TIP3 H116481 3.309 3.810 12.637 1.7823 -1.4228 0.0166 19969TIP3 H216482 3.342 3.922 12.735 1.9421 -4.2790 3.4331 19970TIP3 OH216483 10.636 8.654 9.429 0.0044 -0.6360 -0.2160 19970TIP3 H116484 10.623 8.667 9.523 1.8431 0.3020 -0.0402 19970TIP3 H216485 10.633 8.742 9.393 -1.0295 -1.0238 -1.1076 19971TIP3 OH216486 10.444 9.319 1.826 -0.2201 -0.3067 0.0520 19971TIP3 H116487 10.401 9.402 1.849 -0.6730 -0.0616 -1.5841 19971TIP3 H216488 10.454 9.274 1.910 -0.4033 1.1883 0.9149 19972TIP3 OH216489 0.398 5.672 9.625 -0.2492 -0.2253 0.2789 19972TIP3 H116490 0.401 5.611 9.699 -1.3683 1.4805 1.8007 19972TIP3 H216491 0.309 5.665 9.591 -0.4048 0.6043 0.5039 19973TIP3 OH216492 0.641 8.452 9.115 -0.1129 -0.2200 -0.1096 19973TIP3 H116493 0.700 8.420 9.046 0.2063 -2.3538 1.0727 19973TIP3 H216494 0.645 8.385 9.183 -1.5980 1.0791 1.3418 19974TIP3 OH216495 4.617 5.347 4.427 0.0488 -0.1826 -0.1258 19974TIP3 H116496 4.554 5.299 4.373 -0.6016 0.0744 0.3918 19974TIP3 H216497 4.578 5.434 4.438 0.2861 -0.1560 0.5532 19975TIP3 OH216498 1.426 4.783 13.448 -0.5223 0.2012 0.3105 19975TIP3 H116499 1.409 4.860 13.502 -0.9847 -0.2947 0.9001 19975TIP3 H216500 1.385 4.711 13.497 -0.3586 -0.3657 -0.3750 19976TIP3 OH216501 4.708 5.036 0.759 0.5337 0.2493 -0.6576 19976TIP3 H116502 4.722 5.113 0.813 -1.4979 0.3160 -0.1383 19976TIP3 H216503 4.668 5.070 0.679 -2.1617 -0.3440 0.3334 19977TIP3 OH216504 10.202 1.501 8.849 0.0705 0.0901 -0.5236 19977TIP3 H116505 10.240 1.582 8.884 1.2263 -0.6970 0.1102 19977TIP3 H216506 10.277 1.442 8.839 -0.4578 -0.2962 -2.7744 19978TIP3 OH216507 8.573 9.519 12.826 0.6197 -0.1661 0.0575 19978TIP3 H116508 8.662 9.525 12.861 -0.3082 0.7752 2.4047 19978TIP3 H216509 8.544 9.430 12.848 0.5740 -0.0929 0.2880 19979TIP3 OH216510 0.067 8.157 2.497 -0.0622 -0.5672 0.2049 19979TIP3 H116511 0.040 8.213 2.569 -2.3975 -3.0977 1.4770 19979TIP3 H216512 0.120 8.214 2.441 -0.3826 2.2200 2.4923 19980TIP3 OH216513 10.361 1.844 11.491 -0.2676 0.0444 0.2504 19980TIP3 H116514 10.392 1.782 11.558 1.0474 1.0569 0.6159 19980TIP3 H216515 10.266 1.848 11.505 -0.3074 -1.4024 0.6192 19981TIP3 OH216516 1.720 7.948 1.917 0.0013 -0.1661 -0.2197 19981TIP3 H116517 1.674 7.865 1.906 1.9844 -1.3342 -0.2938 19981TIP3 H216518 1.657 8.015 1.890 -1.9788 -1.5569 0.7315 19982TIP3 OH216519 11.643 5.807 9.361 -0.1154 -0.0788 -0.0815 19982TIP3 H116520 11.551 5.801 9.385 -0.1065 1.5131 0.5051 19982TIP3 H216521 11.665 5.900 9.373 1.1552 -0.1148 -1.7117 19983TIP3 OH216522 9.675 5.704 4.359 0.4418 0.7815 0.4710 19983TIP3 H116523 9.652 5.776 4.418 -1.7127 1.3114 -0.9043 19983TIP3 H216524 9.656 5.737 4.271 1.4783 -0.7254 -0.3666 19984TIP3 OH216525 11.649 2.137 3.483 0.0840 0.1882 -0.2952 19984TIP3 H116526 11.604 2.116 3.564 -0.7099 3.1175 0.1311 19984TIP3 H216527 11.602 2.088 3.415 -2.2376 1.2902 0.4513 19985TIP3 OH216528 8.887 10.989 0.127 -0.0703 -0.3386 -0.3211 19985TIP3 H116529 8.859 10.934 0.200 0.9565 -1.6667 -0.8620 19985TIP3 H216530 8.807 11.002 0.075 -0.5188 -0.5637 0.2960 19986TIP3 OH216531 2.082 3.615 4.020 -0.3056 0.2088 -0.0062 19986TIP3 H116532 2.032 3.591 4.098 -0.5328 0.2620 -0.1368 19986TIP3 H216533 2.018 3.617 3.949 -0.0039 -0.4158 -0.3106 19987TIP3 OH216534 6.352 6.577 0.159 -0.5249 0.4157 0.4026 19987TIP3 H116535 6.361 6.672 0.158 1.0359 0.2938 0.2417 19987TIP3 H216536 6.442 6.545 0.156 -1.0449 -1.0708 0.1256 19988TIP3 OH216537 10.772 3.554 10.747 -0.0835 -0.5137 -0.3458 19988TIP3 H116538 10.847 3.495 10.751 -0.9114 -1.7229 -1.6733 19988TIP3 H216539 10.804 3.637 10.783 1.1144 -1.7481 1.6219 19989TIP3 OH216540 8.349 4.429 2.218 0.1131 0.1266 -0.3081 19989TIP3 H116541 8.394 4.344 2.215 2.8707 1.2474 3.1453 19989TIP3 H216542 8.286 4.420 2.290 -0.6572 0.5946 -0.9054 19990TIP3 OH216543 9.841 1.437 3.048 -0.2306 0.9388 -0.2347 19990TIP3 H116544 9.768 1.377 3.059 -1.3526 2.0855 -1.1651 19990TIP3 H216545 9.816 1.515 3.096 0.5629 1.1979 -0.2314 19991TIP3 OH216546 2.695 2.199 12.881 0.3834 0.9285 -0.0692 19991TIP3 H116547 2.619 2.221 12.935 -1.2270 0.9492 -2.2339 19991TIP3 H216548 2.711 2.106 12.900 0.0207 1.0010 0.6211 19992TIP3 OH216549 11.413 3.112 3.029 0.0002 0.3786 -0.3688 19992TIP3 H116550 11.368 3.191 3.058 -1.0263 0.2577 -1.5694 19992TIP3 H216551 11.447 3.134 2.942 -2.2129 -1.1623 -1.7117 19993TIP3 OH216552 1.655 8.793 13.613 -0.1487 -0.1436 -0.1891 19993TIP3 H116553 1.594 8.832 13.551 0.3689 1.5700 0.3219 19993TIP3 H216554 1.693 8.719 13.566 -2.6062 -1.3043 -0.5037 19994TIP3 OH216555 5.389 2.676 3.860 0.7767 -0.2984 -0.4995 19994TIP3 H116556 5.368 2.588 3.828 -0.7494 -0.3454 0.5474 19994TIP3 H216557 5.356 2.735 3.792 -1.7253 -0.4275 0.5187 19995TIP3 OH216558 4.164 5.775 10.068 -0.0254 0.2383 -0.0919 19995TIP3 H116559 4.077 5.809 10.043 0.1182 -0.0248 -0.9689 19995TIP3 H216560 4.223 5.849 10.054 0.0195 0.1613 -0.3122 19996TIP3 OH216561 9.988 8.640 0.900 -0.0414 -0.0934 0.0824 19996TIP3 H116562 9.896 8.629 0.925 -0.3919 -1.0548 -1.4357 19996TIP3 H216563 10.011 8.556 0.859 1.2914 0.4052 -0.2347 19997TIP3 OH216564 1.797 6.829 12.728 -0.4377 0.3074 -0.3410 19997TIP3 H116565 1.780 6.881 12.806 -2.1293 0.3834 -0.7304 19997TIP3 H216566 1.744 6.869 12.659 2.0103 1.0451 -1.9111 19998TIP3 OH216567 4.096 7.304 11.611 0.1054 -0.3086 0.0266 19998TIP3 H116568 4.191 7.296 11.604 0.1576 1.2298 -2.2245 19998TIP3 H216569 4.080 7.398 11.618 -1.2162 -0.6402 2.5056 19999TIP3 OH216570 10.420 9.404 4.012 0.3128 -0.4137 0.0920 19999TIP3 H116571 10.352 9.470 4.001 -0.4387 -1.2855 -0.6485 19999TIP3 H216572 10.451 9.386 3.923 0.8568 -0.7051 0.3343 20000TIP3 OH216573 1.076 9.665 0.131 0.1729 -0.1195 -0.0744 20000TIP3 H116574 1.148 9.694 0.187 0.0578 -2.8974 1.7366 20000TIP3 H216575 1.002 9.722 0.154 0.6315 -0.0588 1.3138 20001TIP3 OH216576 1.628 2.951 4.918 0.2338 -0.0008 0.2846 20001TIP3 H116577 1.712 2.990 4.944 -0.0797 1.3114 -0.5637 20001TIP3 H216578 1.564 2.992 4.976 -0.3934 2.5084 -1.9785 20002TIP3 OH216579 2.882 3.988 13.610 0.3523 -0.0257 0.3808 20002TIP3 H116580 2.865 3.916 13.549 0.1766 0.5978 -0.3322 20002TIP3 H216581 2.940 4.047 13.561 0.7636 0.1560 1.0766 20003TIP3 OH216582 11.272 3.044 4.023 0.0046 -0.2781 -0.4081 20003TIP3 H116583 11.323 2.975 4.067 0.5908 0.2878 -0.1924 20003TIP3 H216584 11.182 3.029 4.054 0.1037 -1.0174 -0.4542 20004TIP3 OH216585 9.441 8.646 3.025 0.0361 -0.1649 0.1368 20004TIP3 H116586 9.471 8.615 3.110 -0.4648 0.3303 0.5022 20004TIP3 H216587 9.512 8.700 2.992 -0.3173 0.7716 0.8700 20005TIP3 OH216588 1.033 6.838 11.951 -0.2093 0.1228 0.1455 20005TIP3 H116589 1.064 6.749 11.936 0.4261 0.1850 0.9806 20005TIP3 H216590 1.054 6.885 11.870 -0.6553 -0.5054 -0.3384 20006TIP3 OH216591 11.394 2.557 13.358 -0.0556 0.0271 -0.0798 20006TIP3 H116592 11.313 2.530 13.401 -0.7665 2.4411 0.2408 20006TIP3 H216593 11.392 2.512 13.273 -1.2106 -0.7278 0.3207 20007TIP3 OH216594 3.469 0.740 11.246 -0.6077 -0.3730 0.4460 20007TIP3 H116595 3.537 0.783 11.194 -1.8970 0.7965 -0.3335 20007TIP3 H216596 3.463 0.794 11.325 -1.5982 0.4022 -0.1315 20008TIP3 OH216597 3.161 4.485 4.950 0.3954 -0.1114 -0.2399 20008TIP3 H116598 3.150 4.419 5.018 0.3302 2.8658 2.8693 20008TIP3 H216599 3.226 4.447 4.891 -0.0041 -3.1025 1.0524 20009TIP3 OH216600 4.112 7.256 1.602 -0.8039 -0.2990 -0.1221 20009TIP3 H116601 4.024 7.242 1.639 0.2351 -0.5270 2.4498 20009TIP3 H216602 4.169 7.202 1.656 0.9939 0.1077 -1.5408 20010TIP3 OH216603 5.837 3.859 3.604 0.1736 -0.1577 0.0119 20010TIP3 H116604 5.921 3.897 3.581 0.0435 0.5409 0.6705 20010TIP3 H216605 5.857 3.789 3.666 0.2854 -0.0982 0.0422 20011TIP3 OH216606 7.675 2.849 10.768 -0.9815 -0.1691 -0.2526 20011TIP3 H116607 7.721 2.852 10.684 -0.2107 1.1130 0.1907 20011TIP3 H216608 7.744 2.864 10.833 -1.2973 -2.5583 0.7515 20012TIP3 OH216609 9.559 7.090 12.136 0.2333 -0.4018 -0.4511 20012TIP3 H116610 9.576 7.100 12.230 2.8086 0.6642 -0.9393 20012TIP3 H216611 9.499 7.161 12.115 1.0606 0.4822 0.1004 20013TIP3 OH216612 1.982 2.095 4.980 -0.1261 -0.3525 -0.2698 20013TIP3 H116613 2.017 2.179 5.008 0.0857 -0.0262 -1.4432 20013TIP3 H216614 1.897 2.116 4.941 0.5205 -0.4480 -1.8317 20014TIP3 OH216615 1.904 7.732 12.488 0.4056 0.5621 -0.7441 20014TIP3 H116616 1.809 7.732 12.477 0.0609 2.2742 1.6700 20014TIP3 H216617 1.927 7.823 12.503 2.5450 0.2524 -1.7490 20015TIP3 OH216618 9.351 7.525 9.000 -0.3110 0.4669 0.3018 20015TIP3 H116619 9.329 7.454 8.940 -0.5722 1.4837 -0.8336 20015TIP3 H216620 9.299 7.599 8.970 -0.0497 1.1469 1.4713 20016TIP3 OH216621 10.173 5.432 9.396 0.2828 0.5872 -0.3302 20016TIP3 H116622 10.079 5.434 9.375 -0.5714 -1.1085 2.8010 20016TIP3 H216623 10.197 5.525 9.405 -1.2764 1.0383 -0.4879 20017TIP3 OH216624 10.611 11.074 10.544 0.5808 0.1475 0.1967 20017TIP3 H116625 10.525 11.071 10.585 0.5303 -0.8713 0.0562 20017TIP3 H216626 10.617 11.161 10.505 1.0335 1.5594 3.1655 20018TIP3 OH216627 5.857 9.213 11.942 0.2170 0.5394 -0.0440 20018TIP3 H116628 5.886 9.220 12.033 0.6483 -1.6321 0.0453 20018TIP3 H216629 5.826 9.301 11.920 2.2477 1.7155 1.4433 20019TIP3 OH216630 11.213 8.034 12.542 0.0330 -0.5479 -0.0176 20019TIP3 H116631 11.305 8.008 12.543 0.2400 0.1032 -0.6808 20019TIP3 H216632 11.208 8.109 12.601 0.1139 -0.0457 -0.6305 20020TIP3 OH216633 11.368 6.153 11.383 0.1819 0.6658 0.0117 20020TIP3 H116634 11.414 6.236 11.374 0.1194 0.7564 0.5221 20020TIP3 H216635 11.422 6.101 11.442 0.8427 -0.1161 -1.2264 20021TIP3 OH216636 9.460 7.897 11.620 -0.1725 -0.6457 -0.2165 20021TIP3 H116637 9.395 7.843 11.574 0.6340 -0.3091 -1.8164 20021TIP3 H216638 9.444 7.986 11.587 -0.1126 -0.2523 0.7990 20022TIP3 OH216639 7.664 11.327 2.052 -0.2353 -0.0729 -0.7307 20022TIP3 H116640 7.598 11.285 1.997 -0.4891 -1.8514 0.7867 20022TIP3 H216641 7.716 11.254 2.087 -0.6840 0.8064 2.0666 20023TIP3 OH216642 0.992 8.319 11.892 0.0268 -0.3583 0.4243 20023TIP3 H116643 1.014 8.410 11.871 1.2503 -0.0480 2.7373 20023TIP3 H216644 1.026 8.306 11.981 -2.4384 -2.2916 1.1969 20024TIP3 OH216645 10.235 5.244 10.838 0.2593 0.1420 -0.5364 20024TIP3 H116646 10.266 5.155 10.851 0.9054 0.1639 -1.7523 20024TIP3 H216647 10.308 5.289 10.795 0.5641 1.7075 1.4678 20025TIP3 OH216648 0.562 4.259 13.313 0.1198 0.0569 0.0232 20025TIP3 H116649 0.500 4.272 13.384 0.1702 3.0557 -0.3449 20025TIP3 H216650 0.596 4.347 13.294 2.9132 -1.1432 -1.2001 20026TIP3 OH216651 5.168 0.171 12.604 0.6224 -0.0048 -0.1032 20026TIP3 H116652 5.198 0.255 12.639 -1.3111 0.8630 -0.4157 20026TIP3 H216653 5.212 0.163 12.520 -0.4211 1.5639 -0.8634 20027TIP3 OH216654 6.893 2.339 0.245 0.8375 0.0560 0.4631 20027TIP3 H116655 6.815 2.284 0.232 -0.3588 1.9368 -0.7633 20027TIP3 H216656 6.965 2.276 0.254 -0.3385 -1.7372 -1.6263 20028TIP3 OH216657 7.502 10.884 10.744 0.3201 0.5400 0.1613 20028TIP3 H116658 7.471 10.959 10.795 -0.0352 -0.6070 1.7081 20028TIP3 H216659 7.472 10.808 10.793 -0.1754 -0.6588 -1.8723 20029TIP3 OH216660 10.270 8.004 13.526 0.2413 0.6354 0.0058 20029TIP3 H116661 10.183 8.024 13.490 -0.3210 0.2954 1.1268 20029TIP3 H216662 10.326 7.995 13.449 -0.3289 2.5393 -0.6780 20030TIP3 OH216663 10.893 5.504 0.538 0.2162 -0.7626 -0.8569 20030TIP3 H116664 10.956 5.544 0.478 -1.8316 -1.4256 -3.6817 20030TIP3 H216665 10.822 5.568 0.544 0.7307 -0.3172 1.7400 20031TIP3 OH216666 10.624 9.965 12.793 -0.0967 -0.1605 -0.2606 20031TIP3 H116667 10.569 9.902 12.839 -1.5615 0.7238 -0.7351 20031TIP3 H216668 10.652 10.027 12.860 -0.5603 -0.0247 -0.1861 20032TIP3 OH216669 7.843 5.252 9.224 0.1493 0.4373 -0.2514 20032TIP3 H116670 7.754 5.258 9.191 -0.7277 1.8561 2.1619 20032TIP3 H216671 7.844 5.305 9.304 2.6821 -1.0087 0.8230 20033TIP3 OH216672 9.147 11.564 12.992 0.2354 -0.1858 -0.8205 20033TIP3 H116673 9.135 11.651 13.029 0.3540 1.0397 -3.4335 20033TIP3 H216674 9.234 11.567 12.951 -0.0075 -1.3154 -1.4748 20034TIP3 OH216675 11.106 7.673 3.120 0.2400 -0.3914 -0.3898 20034TIP3 H116676 11.059 7.731 3.061 -1.2892 0.2838 1.3687 20034TIP3 H216677 11.046 7.600 3.136 0.9197 -0.9334 -0.2450 20035TIP3 OH216678 1.113 2.547 2.173 -0.3415 0.6734 0.4860 20035TIP3 H116679 1.178 2.515 2.109 -2.8277 0.2552 -2.0209 20035TIP3 H216680 1.141 2.636 2.193 0.1483 1.1024 -1.8204 20036TIP3 OH216681 2.679 1.458 2.197 -0.1311 -0.3579 -0.5183 20036TIP3 H116682 2.682 1.551 2.174 -1.5675 -0.4958 -1.3502 20036TIP3 H216683 2.658 1.414 2.115 -1.4010 -1.2362 0.2409 20037TIP3 OH216684 11.562 5.548 1.560 -0.5782 0.3596 -1.1050 20037TIP3 H116685 11.534 5.460 1.584 -0.7987 0.5502 -0.6524 20037TIP3 H216686 11.561 5.597 1.643 -2.5061 1.3546 -1.6462 20038TIP3 OH216687 3.563 3.856 0.244 0.2765 0.1167 -0.1778 20038TIP3 H116688 3.520 3.891 0.322 0.5067 -2.1841 1.0770 20038TIP3 H216689 3.656 3.852 0.268 0.5510 0.6075 -1.0971 20039TIP3 OH216690 1.578 2.563 1.718 0.3504 0.1880 -0.2169 20039TIP3 H116691 1.494 2.556 1.673 0.0434 -2.4096 0.6093 20039TIP3 H216692 1.575 2.648 1.762 -1.8568 0.1160 -0.1619 20040TIP3 OH216693 0.078 11.329 11.347 0.1715 0.0997 -0.4494 20040TIP3 H116694 0.024 11.276 11.289 -1.0486 0.2069 0.5419 20040TIP3 H216695 0.163 11.285 11.349 -0.5244 -1.2934 -0.3947 20041TIP3 OH216696 0.253 9.591 1.849 0.0470 -0.4152 0.6334 20041TIP3 H116697 0.318 9.566 1.785 0.2148 -0.1779 0.7095 20041TIP3 H216698 0.262 9.686 1.857 0.6414 -0.5507 1.6738 20042TIP3 OH216699 0.689 7.526 8.454 0.0002 -0.4378 0.1095 20042TIP3 H116700 0.614 7.585 8.465 -0.5710 -1.3677 1.6437 20042TIP3 H216701 0.667 7.473 8.377 -0.1718 0.3516 -0.3894 20043TIP3 OH216702 7.492 3.233 9.179 -0.1079 0.0180 -0.0364 20043TIP3 H116703 7.449 3.240 9.094 -0.0755 -0.5786 -0.1076 20043TIP3 H216704 7.550 3.157 9.170 -0.5628 -0.4314 0.7055 20044TIP3 OH216705 11.401 9.252 1.767 0.2126 -0.0405 -0.8698 20044TIP3 H116706 11.456 9.258 1.846 0.4687 1.4405 -1.1206 20044TIP3 H216707 11.376 9.160 1.762 2.1025 -0.6316 -0.3503 20045TIP3 OH216708 0.328 1.766 13.579 -0.0218 0.0197 -0.6150 20045TIP3 H116709 0.405 1.776 13.523 -0.5157 0.3170 -1.2562 20045TIP3 H216710 0.277 1.846 13.564 0.0022 0.2594 0.5221 20046TIP3 OH216711 10.287 4.885 13.278 0.3491 -0.1509 0.1213 20046TIP3 H116712 10.365 4.928 13.315 0.5627 0.4341 -0.9672 20046TIP3 H216713 10.321 4.808 13.233 0.1813 -0.4258 0.4594 20047TIP3 OH216714 7.848 10.699 0.314 0.0823 0.4904 0.3639 20047TIP3 H116715 7.891 10.642 0.378 -1.4997 -0.6357 0.4746 20047TIP3 H216716 7.787 10.751 0.366 -0.2105 0.5701 -0.0602 20048TIP3 OH216717 7.736 3.933 12.599 0.3958 -0.2621 0.5330 20048TIP3 H116718 7.673 3.867 12.568 -0.4542 1.0057 -0.5343 20048TIP3 H216719 7.808 3.929 12.536 0.0661 0.2241 0.1159 20049TIP3 OH216720 10.524 9.940 11.618 -0.0877 -0.4836 -0.6776 20049TIP3 H116721 10.455 10.002 11.592 0.7912 0.8098 -0.0615 20049TIP3 H216722 10.597 9.959 11.560 0.4999 -0.3206 0.0981 20050TIP3 OH216723 9.954 0.432 1.264 0.4355 -0.1008 0.3568 20050TIP3 H116724 9.908 0.513 1.238 1.2928 0.1510 -0.4376 20050TIP3 H216725 9.889 0.383 1.313 0.4397 1.9132 2.5714 20051TIP3 OH216726 0.042 2.370 1.862 0.5990 -0.0906 0.1431 20051TIP3 H116727 0.004 2.441 1.914 -0.3857 0.3571 -1.1421 20051TIP3 H216728 0.135 2.393 1.855 0.9648 -0.6248 2.3945 20052TIP3 OH216729 2.954 0.254 4.393 -0.3324 0.4087 -0.1023 20052TIP3 H116730 2.958 0.231 4.300 0.5511 -0.4070 0.1235 20052TIP3 H216731 2.924 0.174 4.437 -2.4642 1.2833 0.1653 20053TIP3 OH216732 7.483 4.305 2.063 -0.1577 0.1859 -0.4716 20053TIP3 H116733 7.508 4.212 2.059 0.1055 0.2814 -1.2229 20053TIP3 H216734 7.523 4.337 2.144 -0.5217 -0.4348 -0.0384 20054TIP3 OH216735 4.247 6.207 3.818 0.0996 -0.6440 0.0428 20054TIP3 H116736 4.224 6.297 3.797 0.3975 -0.6633 -0.3868 20054TIP3 H216737 4.275 6.210 3.910 1.2095 -0.0762 -0.2900 20055TIP3 OH216738 2.718 6.184 10.891 0.3527 -0.0809 0.0186 20055TIP3 H116739 2.746 6.267 10.854 -0.5739 -0.6667 -2.1499 20055TIP3 H216740 2.647 6.206 10.950 -0.5222 0.6203 -1.2531 20056TIP3 OH216741 4.615 4.111 2.194 -0.2179 0.1715 -0.0223 20056TIP3 H116742 4.614 4.106 2.290 -1.0134 -1.3747 -0.0851 20056TIP3 H216743 4.703 4.141 2.173 1.0850 -2.5378 1.1130 20057TIP3 OH216744 5.667 10.557 13.388 -0.0779 -0.0911 -0.0255 20057TIP3 H116745 5.576 10.529 13.398 0.0710 -1.4204 -1.9110 20057TIP3 H216746 5.718 10.493 13.438 -0.1666 0.7645 1.1893 20058TIP3 OH216747 0.076 4.694 9.521 0.0444 -0.2655 -0.7821 20058TIP3 H116748 0.011 4.764 9.506 0.1670 -0.0899 -0.4950 20058TIP3 H216749 0.158 4.741 9.538 -0.1433 -0.4502 0.7394 20059TIP3 OH216750 6.870 1.678 10.598 -0.3274 -0.6079 0.0795 20059TIP3 H116751 6.814 1.604 10.620 0.9041 -1.5723 0.1045 20059TIP3 H216752 6.812 1.740 10.554 -1.1628 -2.0725 -0.9884 20060TIP3 OH216753 3.347 7.003 8.665 -0.1912 0.0980 -0.0613 20060TIP3 H116754 3.352 7.017 8.571 0.3218 -0.3634 -0.1093 20060TIP3 H216755 3.289 7.072 8.697 2.3320 2.4984 -0.2613 20061TIP3 OH216756 3.809 7.290 10.663 -0.1856 -0.6294 -0.8337 20061TIP3 H116757 3.714 7.295 10.649 0.0406 -0.3469 -2.4817 20061TIP3 H216758 3.834 7.204 10.631 -0.1051 -1.5233 1.4141 20062TIP3 OH216759 1.438 2.802 2.201 0.6373 0.9656 -0.0621 20062TIP3 H116760 1.380 2.795 2.125 -1.5688 -1.1965 1.6847 20062TIP3 H216761 1.446 2.896 2.216 -1.2442 1.3534 -1.2342 20063TIP3 OH216762 3.502 6.665 9.152 0.2673 0.7374 -0.5107 20063TIP3 H116763 3.501 6.730 9.223 1.1017 2.1471 -1.7324 20063TIP3 H216764 3.437 6.697 9.089 0.6995 0.4060 -1.1366 20064TIP3 OH216765 1.684 5.652 10.564 -0.0974 0.8947 0.2465 20064TIP3 H116766 1.671 5.635 10.471 -1.0792 -2.1172 0.8419 20064TIP3 H216767 1.596 5.666 10.599 -0.0774 -1.0488 1.1873 20065TIP3 OH216768 1.976 3.562 10.593 -0.0001 0.1151 0.0295 20065TIP3 H116769 2.026 3.635 10.629 1.9105 -1.1986 0.1443 20065TIP3 H216770 2.014 3.548 10.506 0.2886 -1.3106 0.3641 20066TIP3 OH216771 4.192 10.654 9.677 0.2986 0.2724 -0.0880 20066TIP3 H116772 4.278 10.659 9.634 -0.2905 -0.2570 -1.3788 20066TIP3 H216773 4.131 10.693 9.614 -0.5137 0.0059 0.5196 20067TIP3 OH216774 8.927 5.950 12.723 -0.2991 -0.4770 -0.2093 20067TIP3 H116775 8.839 5.985 12.736 -0.1376 0.2484 -0.9644 20067TIP3 H216776 8.930 5.929 12.629 0.4329 -0.2195 -0.2469 20068TIP3 OH216777 1.032 4.861 2.543 0.1179 -0.5564 0.1623 20068TIP3 H116778 1.089 4.786 2.527 1.3354 0.0384 1.5025 20068TIP3 H216779 0.949 4.823 2.571 -0.1620 -1.4319 -1.7084 20069TIP3 OH216780 7.927 5.475 2.412 0.1734 0.1972 0.5119 20069TIP3 H116781 7.887 5.391 2.395 -0.3376 0.2672 1.3073 20069TIP3 H216782 7.993 5.485 2.343 1.7512 -1.8207 1.5955 20070TIP3 OH216783 2.981 2.562 9.891 0.5771 -0.0601 -0.0451 20070TIP3 H116784 3.049 2.629 9.886 1.1203 -0.6582 -0.9284 20070TIP3 H216785 2.899 2.611 9.897 0.8445 0.7392 -2.0494 20071TIP3 OH216786 1.212 7.454 3.983 0.3941 0.3807 -0.4911 20071TIP3 H116787 1.251 7.526 4.033 2.0622 -1.8393 1.5734 20071TIP3 H216788 1.137 7.495 3.939 1.4357 3.4411 0.2761 20072TIP3 OH216789 11.240 8.082 11.584 0.0617 0.0983 0.3845 20072TIP3 H116790 11.198 8.158 11.623 1.0550 0.7231 0.2545 20072TIP3 H216791 11.216 8.009 11.641 -0.5117 0.5774 0.7684 20073TIP3 OH216792 8.019 1.356 2.220 -0.0255 0.0744 0.5551 20073TIP3 H116793 7.962 1.296 2.269 2.0364 -0.9020 1.8964 20073TIP3 H216794 8.041 1.307 2.140 -0.3464 0.0914 0.4547 20074TIP3 OH216795 5.816 10.205 9.702 0.3765 0.2499 -0.2998 20074TIP3 H116796 5.816 10.121 9.749 -2.2882 0.3078 -0.0146 20074TIP3 H216797 5.755 10.260 9.752 2.8816 2.8160 0.1641 20075TIP3 OH216798 4.856 7.526 10.868 -0.2499 -0.4887 0.4593 20075TIP3 H116799 4.907 7.574 10.803 -0.8310 -2.2747 -1.4168 20075TIP3 H216800 4.869 7.575 10.949 2.9940 0.1263 -0.2909 20076TIP3 OH216801 2.532 5.181 1.967 0.3215 -0.3041 -0.0980 20076TIP3 H116802 2.581 5.102 1.991 0.5575 0.1340 0.9457 20076TIP3 H216803 2.591 5.230 1.911 0.7837 -0.1601 0.5017 20077TIP3 OH216804 8.787 4.921 1.387 0.3540 -0.5660 -0.4487 20077TIP3 H116805 8.779 5.009 1.350 -0.6798 -0.3609 0.2206 20077TIP3 H216806 8.706 4.909 1.437 1.5307 -0.9562 1.4694 20078TIP3 OH216807 9.285 0.281 10.185 -0.0655 -0.3070 0.5229 20078TIP3 H116808 9.341 0.249 10.256 0.8833 -1.2262 -0.5925 20078TIP3 H216809 9.218 0.334 10.229 0.8974 -0.2755 2.0246 20079TIP3 OH216810 5.094 7.256 4.777 -0.1832 -0.0022 -0.0597 20079TIP3 H116811 5.122 7.204 4.852 -3.6730 -1.9127 0.1382 20079TIP3 H216812 5.074 7.342 4.813 1.5365 0.2186 0.4554 20080TIP3 OH216813 9.650 2.071 8.105 -0.7595 0.3279 0.0322 20080TIP3 H116814 9.562 2.081 8.068 -0.0586 -0.1945 -1.8502 20080TIP3 H216815 9.675 1.981 8.083 0.6254 0.7773 -0.3132 20081TIP3 OH216816 0.838 1.391 10.522 0.3766 0.1039 0.5798 20081TIP3 H116817 0.803 1.433 10.600 0.8016 0.8593 0.3720 20081TIP3 H216818 0.788 1.310 10.514 -0.8955 0.8612 0.6400 20082TIP3 OH216819 0.867 5.851 1.457 -0.5863 -0.4195 -0.1834 20082TIP3 H116820 0.789 5.872 1.406 2.0575 0.6928 -4.2202 20082TIP3 H216821 0.860 5.757 1.475 -2.8584 -0.3151 -0.1830 20083TIP3 OH216822 1.629 3.862 5.012 0.4907 -0.3721 0.2785 20083TIP3 H116823 1.555 3.838 4.957 0.4162 1.7082 -0.6171 20083TIP3 H216824 1.597 3.854 5.101 0.1070 -2.2175 0.0290 20084TIP3 OH216825 10.264 5.125 12.011 0.3804 0.2338 0.1097 20084TIP3 H116826 10.239 5.145 11.921 0.9697 1.7633 0.2570 20084TIP3 H216827 10.335 5.187 12.031 1.8766 -1.6043 0.8577 20085TIP3 OH216828 6.654 4.936 11.334 -0.5000 0.1887 0.0101 20085TIP3 H116829 6.744 4.961 11.354 0.0527 -0.1543 -1.8662 20085TIP3 H216830 6.602 4.973 11.406 0.7907 2.9023 -0.3431 20086TIP3 OH216831 7.760 2.935 1.571 0.0179 0.1816 0.6987 20086TIP3 H116832 7.709 2.946 1.491 0.3505 0.9076 0.5746 20086TIP3 H216833 7.787 3.024 1.594 -0.2754 0.0053 1.7546 20087TIP3 OH216834 2.253 7.995 10.059 -0.2982 0.1908 0.0350 20087TIP3 H116835 2.256 7.928 10.127 -0.8738 -0.2929 -0.4026 20087TIP3 H216836 2.333 7.983 10.009 -2.0292 -2.7427 -2.3920 20088TIP3 OH216837 6.849 2.762 10.224 -0.0732 -0.3796 -0.7006 20088TIP3 H116838 6.827 2.845 10.265 -1.4478 0.8098 -3.5623 20088TIP3 H216839 6.940 2.772 10.194 0.4368 -0.7107 0.6839 20089TIP3 OH216840 1.916 1.127 3.395 0.1553 -0.4735 0.3044 20089TIP3 H116841 1.891 1.047 3.350 1.3642 -1.7650 1.8090 20089TIP3 H216842 1.851 1.138 3.465 -0.1493 0.0040 -0.0485 20090TIP3 OH216843 8.083 9.545 11.675 0.4713 -0.5149 0.4712 20090TIP3 H116844 8.012 9.498 11.631 1.4580 -2.8117 1.1777 20090TIP3 H216845 8.095 9.625 11.623 -2.4429 -0.1526 0.2176 20091TIP3 OH216846 6.430 5.476 3.805 1.0096 -0.2121 -0.0639 20091TIP3 H116847 6.499 5.508 3.864 2.0011 -1.8556 -0.2621 20091TIP3 H216848 6.467 5.396 3.767 -0.4249 -0.2916 -1.3614 20092TIP3 OH216849 8.642 2.436 12.770 0.6459 0.4571 0.0828 20092TIP3 H116850 8.710 2.381 12.811 1.2338 2.0141 1.3338 20092TIP3 H216851 8.687 2.518 12.751 -0.5567 1.0182 -0.4095 20093TIP3 OH216852 2.761 2.256 10.701 -0.1027 0.6488 -0.1437 20093TIP3 H116853 2.818 2.310 10.647 1.4500 -1.0610 -0.3278 20093TIP3 H216854 2.819 2.215 10.764 -0.4573 -3.4004 -2.0943 20094TIP3 OH216855 10.217 6.505 1.683 0.0038 -0.1957 0.3521 20094TIP3 H116856 10.298 6.506 1.733 0.5554 -0.3077 -0.5199 20094TIP3 H216857 10.237 6.554 1.604 -0.3914 -1.2887 -0.4482 20095TIP3 OH216858 11.417 4.998 8.454 0.2808 0.3670 -0.1787 20095TIP3 H116859 11.503 4.960 8.469 0.0673 0.5375 1.7388 20095TIP3 H216860 11.372 4.934 8.399 0.6765 -1.1516 1.1683 20096TIP3 OH216861 1.291 4.891 9.322 0.1823 0.0290 -0.3837 20096TIP3 H116862 1.292 4.974 9.370 2.0321 0.6962 -1.4974 20096TIP3 H216863 1.243 4.911 9.241 1.9541 0.4704 -1.3584 20097TIP3 OH216864 1.047 5.014 13.210 -0.5195 -0.1611 0.7260 20097TIP3 H116865 1.138 5.041 13.221 -0.7698 0.5937 0.9817 20097TIP3 H216866 1.045 4.923 13.240 0.2296 -0.3132 0.3328 20098TIP3 OH216867 5.671 10.384 1.394 -0.3685 -0.3422 -0.3505 20098TIP3 H116868 5.746 10.442 1.406 -0.4771 -0.2844 0.0544 20098TIP3 H216869 5.701 10.299 1.426 -0.4373 -0.3441 -0.2906 20099TIP3 OH216870 5.153 5.568 4.320 -0.4989 0.2190 0.4515 20099TIP3 H116871 5.209 5.581 4.244 0.4107 -1.0615 0.8711 20099TIP3 H216872 5.066 5.555 4.284 0.0632 -1.2208 -0.4550 20100TIP3 OH216873 2.855 6.212 2.784 -0.0036 -0.2229 -0.1647 20100TIP3 H116874 2.872 6.174 2.871 -1.2876 -1.4569 -0.4139 20100TIP3 H216875 2.942 6.222 2.745 0.5164 -0.8304 0.7932 20101TIP3 OH216876 7.508 10.529 0.345 -0.2479 0.6932 -0.4888 20101TIP3 H116877 7.575 10.590 0.376 0.4835 0.9330 -2.4018 20101TIP3 H216878 7.556 10.451 0.320 -0.8117 0.4482 -0.8317 20102TIP3 OH216879 8.588 9.228 12.557 0.7113 -0.3422 0.2253 20102TIP3 H116880 8.587 9.314 12.514 -0.9532 -0.6419 -0.3817 20102TIP3 H216881 8.501 9.220 12.596 1.9385 -0.3081 3.2911 20103TIP3 OH216882 3.136 1.427 1.423 -0.0892 0.2127 -0.1648 20103TIP3 H116883 3.117 1.339 1.390 1.4800 -0.0678 -0.3940 20103TIP3 H216884 3.089 1.486 1.363 -1.4745 -0.4575 0.2276 20104TIP3 OH216885 0.108 4.629 12.044 -0.8175 0.1007 0.2714 20104TIP3 H116886 0.187 4.579 12.024 -1.7089 -1.2514 -0.0134 20104TIP3 H216887 0.129 4.718 12.017 0.5575 -0.2490 0.0876 20105TIP3 OH216888 1.702 5.864 3.062 -0.0673 -0.0175 -0.3527 20105TIP3 H116889 1.775 5.909 3.106 -0.1436 0.4044 -0.6486 20105TIP3 H216890 1.627 5.880 3.119 -0.4341 1.5821 -1.2257 20106TIP3 OH216891 1.807 1.899 0.022 -0.4401 -0.0542 0.1525 20106TIP3 H116892 1.814 1.868 0.112 0.4426 0.2861 0.2122 20106TIP3 H216893 1.895 1.889 -0.014 -1.0627 -1.4164 -1.0911 20107TIP3 OH216894 0.676 2.168 1.406 -0.0953 0.5341 -0.0122 20107TIP3 H116895 0.690 2.237 1.472 1.9947 0.5119 -0.3748 20107TIP3 H216896 0.746 2.105 1.422 0.6633 0.6838 -2.4394 20108TIP3 OH216897 1.000 2.341 10.002 0.3702 -0.8102 -0.2172 20108TIP3 H116898 0.981 2.406 10.069 1.0618 -1.3820 0.5684 20108TIP3 H216899 1.078 2.374 9.957 0.6531 -1.0391 0.1047 20109TIP3 OH216900 10.239 2.907 12.769 0.2789 0.9142 -0.8608 20109TIP3 H116901 10.185 2.948 12.701 0.0613 0.0206 -1.2450 20109TIP3 H216902 10.290 2.842 12.721 -1.0063 -0.8269 0.0517 20110TIP3 OH216903 1.891 7.451 0.794 0.2398 0.4263 -0.3945 20110TIP3 H116904 1.885 7.526 0.854 0.4442 -1.1207 1.6651 20110TIP3 H216905 1.953 7.480 0.727 -0.2930 2.3695 -0.1254 20111TIP3 OH216906 11.339 7.603 1.841 0.5488 -0.1574 -0.6386 20111TIP3 H116907 11.331 7.534 1.906 2.1066 0.6231 0.4349 20111TIP3 H216908 11.262 7.592 1.784 1.3494 -3.5157 -1.2765 20112TIP3 OH216909 2.814 3.097 2.722 -0.1669 0.1660 0.4186 20112TIP3 H116910 2.872 3.155 2.772 0.8148 1.0396 -1.6076 20112TIP3 H216911 2.824 3.012 2.763 0.6899 0.8114 1.6223 20113TIP3 OH216912 10.732 4.798 3.149 -0.0081 -0.0960 -0.1296 20113TIP3 H116913 10.664 4.732 3.168 0.7063 -1.2687 -1.4804 20113TIP3 H216914 10.701 4.841 3.069 -0.7946 1.7283 1.0939 20114TIP3 OH216915 2.310 9.025 12.781 -0.2270 0.2278 0.3909 20114TIP3 H116916 2.362 9.009 12.702 -0.4497 0.0415 0.2814 20114TIP3 H216917 2.284 9.117 12.774 -0.1462 0.2451 0.3094 20115TIP3 OH216918 2.832 4.685 3.451 -0.3247 0.6416 -0.4590 20115TIP3 H116919 2.756 4.672 3.508 0.9156 1.4631 1.4707 20115TIP3 H216920 2.875 4.599 3.449 0.4452 0.9411 1.1591 20116TIP3 OH216921 9.696 1.186 12.515 0.4845 -0.0305 0.1386 20116TIP3 H116922 9.725 1.108 12.468 -0.0364 1.0976 -2.1897 20116TIP3 H216923 9.777 1.235 12.532 0.5483 0.4242 -1.3128 20117TIP3 OH216924 10.475 9.298 4.839 0.1990 0.1760 0.0077 20117TIP3 H116925 10.533 9.222 4.843 -1.1869 -0.9202 -0.0028 20117TIP3 H216926 10.440 9.306 4.928 0.8697 1.2650 0.1950 20118TIP3 OH216927 0.852 0.997 3.905 -0.0980 0.1293 -0.2178 20118TIP3 H116928 0.761 1.026 3.910 0.1243 0.5577 2.9282 20118TIP3 H216929 0.851 0.909 3.943 0.6681 -0.3827 -1.3128 20119TIP3 OH216930 3.186 5.340 2.926 -0.0832 -0.3212 -0.2599 20119TIP3 H116931 3.240 5.366 3.000 1.8524 -0.3737 -1.5872 20119TIP3 H216932 3.166 5.423 2.881 0.0381 -0.4259 -0.5108 20120TIP3 OH216933 4.242 7.820 9.406 0.2709 0.1753 0.3986 20120TIP3 H116934 4.241 7.777 9.491 -0.4497 1.0326 0.8403 20120TIP3 H216935 4.313 7.884 9.413 -0.8452 1.4099 0.9844 20121TIP3 OH216936 0.434 5.428 3.757 -0.5696 0.0708 -0.1032 20121TIP3 H116937 0.417 5.411 3.664 0.7647 2.4340 -0.8471 20121TIP3 H216938 0.480 5.350 3.787 -0.9266 -0.6908 -1.4394 20122TIP3 OH216939 4.747 3.784 13.437 -0.5277 -0.1850 0.0804 20122TIP3 H116940 4.711 3.847 13.375 -1.3214 0.0866 0.8039 20122TIP3 H216941 4.827 3.752 13.395 -1.2440 -0.2858 -1.2410 20123TIP3 OH216942 2.449 4.501 2.274 -0.3913 -0.4764 -0.0689 20123TIP3 H116943 2.473 4.584 2.314 0.9020 0.3349 -2.3529 20123TIP3 H216944 2.408 4.451 2.344 -0.0367 1.5901 1.6876 20124TIP3 OH216945 9.545 7.553 13.183 0.1384 -0.5760 0.2951 20124TIP3 H116946 9.596 7.614 13.130 -0.0911 0.3365 1.0896 20124TIP3 H216947 9.591 7.548 13.266 0.0386 -1.3302 0.3081 20125TIP3 OH216948 0.634 3.665 10.571 0.6446 -0.3494 -0.1802 20125TIP3 H116949 0.619 3.760 10.577 -2.6741 -0.8473 3.2217 20125TIP3 H216950 0.615 3.633 10.659 -0.0370 -4.4084 -1.6306 20126TIP3 OH216951 5.739 1.495 0.807 0.0812 0.4590 -0.1986 20126TIP3 H116952 5.752 1.590 0.817 -1.1147 0.4345 2.4933 20126TIP3 H216953 5.646 1.481 0.827 0.2039 -1.2823 -0.6805 20127TIP3 OH216954 10.213 11.031 1.671 -0.2157 -0.1987 0.1173 20127TIP3 H116955 10.208 10.992 1.584 -1.6659 -2.6315 1.1919 20127TIP3 H216956 10.123 11.035 1.701 0.2495 0.6552 1.4873 20128TIP3 OH216957 1.206 2.460 10.482 -0.0280 -0.4171 0.6317 20128TIP3 H116958 1.125 2.479 10.435 -0.0743 -2.0450 -0.0172 20128TIP3 H216959 1.193 2.372 10.517 1.3549 -0.6079 0.7309 20129TIP3 OH216960 5.824 1.018 11.635 -0.4413 -0.3911 0.4761 20129TIP3 H116961 5.772 1.093 11.607 -0.0189 -0.1909 0.2087 20129TIP3 H216962 5.866 1.046 11.716 -3.5961 -1.8106 2.8431 20130TIP3 OH216963 8.966 4.967 13.149 0.1574 0.1984 -0.6954 20130TIP3 H116964 9.034 4.918 13.196 -1.4992 0.6608 2.4562 20130TIP3 H216965 8.899 4.901 13.129 -0.7483 0.5979 0.9009 20131TIP3 OH216966 5.104 7.803 1.824 0.5711 0.6570 -0.2233 20131TIP3 H116967 5.160 7.799 1.902 -2.7264 0.6844 2.3561 20131TIP3 H216968 5.063 7.889 1.828 -1.6913 -0.3426 -0.3980 20132TIP3 OH216969 4.795 1.110 3.830 -0.2756 -0.4474 -0.1808 20132TIP3 H116970 4.750 1.069 3.756 -0.7486 -1.5240 0.6725 20132TIP3 H216971 4.817 1.198 3.799 -1.5730 -0.4405 -1.1700 20133TIP3 OH216972 0.755 10.870 1.388 -0.4700 0.6024 0.4495 20133TIP3 H116973 0.850 10.880 1.396 -0.4012 0.8123 -0.5385 20133TIP3 H216974 0.743 10.792 1.333 -0.8813 0.3177 0.9294 20134TIP3 OH216975 8.416 4.847 2.643 0.3463 0.4525 -0.1628 20134TIP3 H116976 8.324 4.870 2.656 0.4395 1.0955 -0.5967 20134TIP3 H216977 8.465 4.921 2.679 0.7149 -0.1570 0.6151 20135TIP3 OH216978 2.394 4.968 0.058 0.3429 -0.0170 -0.3854 20135TIP3 H116979 2.436 4.945 0.141 0.8013 -0.6863 -0.8000 20135TIP3 H216980 2.368 5.060 0.070 -1.3310 -0.6200 1.2170 20136TIP3 OH216981 4.960 1.431 12.815 -0.0404 -0.2142 -0.2471 20136TIP3 H116982 4.881 1.400 12.771 -0.4621 1.0767 -0.4504 20136TIP3 H216983 5.022 1.448 12.744 -0.3048 0.7108 -0.2802 20137TIP3 OH216984 9.719 3.246 2.132 0.0964 0.0296 -0.0739 20137TIP3 H116985 9.809 3.224 2.109 0.2008 -0.9624 1.1537 20137TIP3 H216986 9.669 3.168 2.110 -0.0204 -0.4108 1.5633 20138TIP3 OH216987 3.814 0.546 10.299 -0.0539 -0.2842 0.4953 20138TIP3 H116988 3.719 0.549 10.290 -0.1634 -2.2942 0.6304 20138TIP3 H216989 3.831 0.587 10.384 -0.7904 0.1782 0.4278 20139TIP3 OH216990 9.009 6.218 12.938 0.0838 -0.0702 0.6449 20139TIP3 H116991 9.091 6.169 12.946 1.6849 2.4647 0.8890 20139TIP3 H216992 8.971 6.216 13.025 1.1043 0.6414 1.1270 20140TIP3 OH216993 1.731 3.001 11.335 0.4683 -0.2073 0.2411 20140TIP3 H116994 1.685 2.931 11.289 0.9851 0.2239 -0.9603 20140TIP3 H216995 1.810 3.017 11.282 -1.0793 3.3570 -1.3069 20141TIP3 OH216996 2.082 7.966 4.647 0.0704 0.4150 -0.1299 20141TIP3 H116997 1.993 7.934 4.638 0.4034 -0.5043 -0.3061 20141TIP3 H216998 2.137 7.889 4.630 0.9112 -0.3502 4.5973 20142TIP3 OH216999 11.271 7.849 11.208 0.0758 -0.5648 0.1203 20142TIP3 H117000 11.202 7.875 11.270 0.4493 1.6108 -0.2862 20142TIP3 H217001 11.350 7.844 11.262 -0.0461 -1.1806 0.2489 20143TIP3 OH217002 2.263 7.180 9.835 -0.2037 -0.2499 0.1985 20143TIP3 H117003 2.259 7.252 9.772 -2.3561 -0.6786 -0.2060 20143TIP3 H217004 2.288 7.223 9.917 0.5310 0.6318 -0.4562 20144TIP3 OH217005 0.635 4.884 1.326 -0.2591 -0.2977 -0.5082 20144TIP3 H117006 0.695 4.849 1.392 -1.3404 -0.4942 0.3859 20144TIP3 H217007 0.681 4.960 1.290 0.3373 -0.1767 0.4704 20145TIP3 OH217008 1.233 7.473 11.102 0.5546 -0.2167 -0.1552 20145TIP3 H117009 1.245 7.421 11.023 1.3744 0.3904 -0.4415 20145TIP3 H217010 1.287 7.431 11.168 0.1696 -0.4979 -0.0126 20146TIP3 OH217011 6.128 9.655 1.481 -0.0700 0.3617 0.1981 20146TIP3 H117012 6.069 9.720 1.519 -1.3339 -0.6672 0.0291 20146TIP3 H217013 6.160 9.604 1.555 -0.3098 0.1709 0.1700 20147TIP3 OH217014 11.098 8.202 3.227 -0.3993 0.5119 -0.1242 20147TIP3 H117015 11.077 8.120 3.271 -0.1032 0.6804 0.3379 20147TIP3 H217016 11.032 8.210 3.158 -0.3940 -0.1419 -0.2122 20148TIP3 OH217017 11.181 3.214 2.747 -0.7767 0.0438 -0.6376 20148TIP3 H117018 11.123 3.212 2.823 1.7122 1.0207 1.4515 20148TIP3 H217019 11.231 3.133 2.752 0.3890 0.7584 -0.3740 20149TIP3 OH217020 2.076 7.743 4.154 -0.0868 0.4925 0.0888 20149TIP3 H117021 2.116 7.828 4.173 -1.5849 1.0152 1.1441 20149TIP3 H217022 2.138 7.679 4.189 1.4955 1.0785 -1.5357 20150TIP3 OH217023 6.626 0.610 11.428 0.4440 0.2205 -0.2413 20150TIP3 H117024 6.563 0.545 11.396 1.0291 -0.8943 0.7787 20150TIP3 H217025 6.603 0.622 11.520 1.4631 0.1065 0.0338 20151TIP3 OH217026 6.998 6.451 2.552 0.0874 0.4792 0.0279 20151TIP3 H117027 7.090 6.468 2.572 0.4260 -1.0144 -0.0814 20151TIP3 H217028 6.950 6.522 2.595 1.3010 1.4437 -0.1671 20152TIP3 OH217029 7.203 4.575 13.455 0.0393 0.0403 -0.0417 20152TIP3 H117030 7.247 4.616 13.529 -1.6535 -0.2497 1.1909 20152TIP3 H217031 7.191 4.646 13.392 0.1472 0.6618 0.6232 20153TIP3 OH217032 2.344 6.268 2.096 -0.6095 -0.2192 -0.5550 20153TIP3 H117033 2.401 6.305 2.028 -1.3736 -0.7955 -1.5411 20153TIP3 H217034 2.298 6.343 2.133 -0.8061 0.0179 -1.2682 20154TIP3 OH217035 3.261 3.557 1.131 -1.2925 0.2653 0.0769 20154TIP3 H117036 3.215 3.496 1.073 0.4830 0.5046 -1.6467 20154TIP3 H217037 3.286 3.504 1.206 0.1585 -1.1622 -1.3622 20155TIP3 OH217038 7.360 3.772 1.291 -0.0254 0.1630 0.4720 20155TIP3 H117039 7.381 3.855 1.335 -0.0661 -0.2671 1.3365 20155TIP3 H217040 7.408 3.776 1.209 -2.4926 2.4157 -1.0188 20156TIP3 OH217041 3.713 1.373 9.947 -0.1467 -0.5861 0.1936 20156TIP3 H117042 3.643 1.362 9.883 -1.6288 1.4520 1.3115 20156TIP3 H217043 3.701 1.301 10.009 -0.6827 -0.7897 -0.1460 20157TIP3 OH217044 5.315 9.970 0.163 -0.6516 -0.5494 -0.1106 20157TIP3 H117045 5.339 9.990 0.253 1.7076 -1.7062 -0.4017 20157TIP3 H217046 5.231 10.016 0.149 -1.6014 -1.1553 2.9266 20158TIP3 OH217047 0.479 8.440 3.442 -0.2321 0.1996 -0.3689 20158TIP3 H117048 0.396 8.400 3.415 -0.0636 0.2389 -0.9506 20158TIP3 H217049 0.456 8.530 3.464 -0.5416 -0.0904 0.5578 20159TIP3 OH217050 10.988 3.887 9.372 0.0283 0.1876 -0.4699 20159TIP3 H117051 10.984 3.937 9.291 1.7971 -0.2907 -0.9110 20159TIP3 H217052 11.056 3.821 9.355 -1.5235 -1.7492 0.4188 20160TIP3 OH217053 9.158 9.193 3.414 -0.4013 0.5714 -0.2427 20160TIP3 H117054 9.108 9.127 3.368 -0.8032 1.1221 -0.6064 20160TIP3 H217055 9.171 9.156 3.502 0.3492 -0.4668 -0.7725 20161TIP3 OH217056 11.303 8.757 10.129 0.0709 -0.1911 0.0130 20161TIP3 H117057 11.275 8.845 10.154 -0.0140 -0.4016 0.6601 20161TIP3 H217058 11.374 8.736 10.189 -0.1281 -0.6967 0.0760 20162TIP3 OH217059 9.461 0.793 13.285 0.3446 0.3844 -0.2148 20162TIP3 H117060 9.402 0.856 13.242 1.5548 1.7725 0.0959 20162TIP3 H217061 9.542 0.798 13.234 1.1512 0.6316 1.0384 20163TIP3 OH217062 1.885 3.676 2.081 -0.2837 0.1982 -0.0305 20163TIP3 H117063 1.847 3.757 2.048 -0.9686 0.7236 1.9251 20163TIP3 H217064 1.925 3.700 2.165 -0.2675 -1.4207 0.4597 20164TIP3 OH217065 10.838 4.759 1.211 0.5002 -0.1238 -0.3067 20164TIP3 H117066 10.811 4.774 1.120 0.1435 0.7766 -0.0607 20164TIP3 H217067 10.919 4.708 1.203 0.6947 0.2883 -1.1485 20165TIP3 OH217068 1.356 6.159 10.363 0.4886 0.2979 0.1690 20165TIP3 H117069 1.282 6.155 10.303 -0.3165 -0.7292 1.2014 20165TIP3 H217070 1.383 6.068 10.375 0.0875 0.3833 1.9973 20166TIP3 OH217071 5.559 5.896 9.027 -0.0794 -0.3648 -0.2450 20166TIP3 H117072 5.605 5.866 9.106 -1.9084 -0.7552 0.7367 20166TIP3 H217073 5.505 5.822 9.002 0.1716 -0.0915 -1.6601 20167TIP3 OH217074 10.231 0.371 0.296 0.1725 -0.3161 0.0707 20167TIP3 H117075 10.324 0.349 0.288 0.3858 -0.0981 1.7597 20167TIP3 H217076 10.226 0.463 0.272 0.1846 -0.6239 -1.1874 20168TIP3 OH217077 7.933 3.828 3.773 -0.1428 -0.1094 0.3870 20168TIP3 H117078 7.993 3.842 3.699 1.2927 -3.8340 0.6037 20168TIP3 H217079 7.968 3.881 3.844 0.6456 0.6836 -0.5740 20169TIP3 OH217080 4.349 4.938 9.605 -0.5193 0.4031 0.2058 20169TIP3 H117081 4.349 4.911 9.513 -2.1616 -0.8615 0.5178 20169TIP3 H217082 4.271 4.994 9.613 1.1560 2.8641 0.2644 20170TIP3 OH217083 9.853 6.684 12.752 -0.0364 -0.5841 -0.2775 20170TIP3 H117084 9.854 6.684 12.656 0.7090 0.4713 -0.2845 20170TIP3 H217085 9.787 6.619 12.775 -2.9693 1.7199 -1.5385 20171TIP3 OH217086 2.767 5.051 2.357 0.0831 0.1192 0.1616 20171TIP3 H117087 2.850 5.098 2.351 0.1028 0.0285 -0.3311 20171TIP3 H217088 2.773 4.982 2.290 0.0170 -0.5312 0.8063 20172TIP3 OH217089 1.456 1.823 1.503 -0.0639 -0.0658 -0.1130 20172TIP3 H117090 1.403 1.806 1.581 -0.0084 1.0924 0.1854 20172TIP3 H217091 1.394 1.855 1.438 -0.0548 -0.7177 -0.4579 20173TIP3 OH217092 8.599 1.781 3.296 0.7720 -0.0841 -0.5030 20173TIP3 H117093 8.511 1.742 3.295 0.6726 0.1067 0.3850 20173TIP3 H217094 8.620 1.793 3.204 0.2348 -0.9710 -0.7603 20174TIP3 OH217095 4.889 5.853 5.093 0.4942 0.2672 -0.8894 20174TIP3 H117096 4.911 5.840 5.001 0.2277 4.0953 -1.6431 20174TIP3 H217097 4.901 5.946 5.108 -2.3741 0.3333 2.1550 20175TIP3 OH217098 1.351 2.920 3.684 0.6782 -0.0232 0.0162 20175TIP3 H117099 1.283 2.962 3.631 -0.2791 -1.3772 0.1230 20175TIP3 H217100 1.403 2.993 3.718 1.2922 0.9009 -2.6853 20176TIP3 OH217101 10.308 5.326 11.314 0.2963 0.3399 0.1694 20176TIP3 H117102 10.261 5.249 11.279 -0.0239 -0.0020 1.2867 20176TIP3 H217103 10.272 5.337 11.402 0.0853 2.0074 -0.1007 20177TIP3 OH217104 5.388 1.339 2.478 1.0184 0.0775 0.0636 20177TIP3 H117105 5.472 1.323 2.521 0.6621 -2.1845 0.0666 20177TIP3 H217106 5.323 1.331 2.547 0.6611 -0.4289 -0.3229 20178TIP3 OH217107 1.148 11.496 8.992 -0.0137 -0.3100 0.0757 20178TIP3 H117108 1.113 11.480 9.080 -0.5468 -1.1363 -0.2758 20178TIP3 H217109 1.231 11.449 8.990 0.7162 0.8954 0.6015 20179TIP3 OH217110 0.464 2.555 3.144 -0.0621 -0.5124 0.7677 20179TIP3 H117111 0.395 2.558 3.211 0.6371 -1.9170 1.5941 20179TIP3 H217112 0.539 2.517 3.189 0.8141 -0.3455 -0.5075 20180TIP3 OH217113 6.290 4.490 4.155 -0.0623 0.4924 0.2674 20180TIP3 H117114 6.230 4.451 4.092 -0.2910 0.5033 0.4768 20180TIP3 H217115 6.319 4.572 4.115 0.6859 -0.0431 -0.3304 20181TIP3 OH217116 11.268 1.245 1.290 0.0555 -0.0042 0.0256 20181TIP3 H117117 11.285 1.332 1.327 -0.4944 -0.1952 0.7558 20181TIP3 H217118 11.204 1.206 1.349 -0.4946 -0.5119 -0.8880 20182TIP3 OH217119 0.994 0.653 0.063 0.0485 -0.3655 0.1244 20182TIP3 H117120 0.962 0.685 -0.022 -2.4323 -0.4053 0.9547 20182TIP3 H217121 1.047 0.724 0.097 -0.1173 0.2399 -0.8406 20183TIP3 OH217122 1.110 7.456 3.671 0.0313 -0.3914 -0.4022 20183TIP3 H117123 1.030 7.505 3.690 1.3205 0.5501 3.8497 20183TIP3 H217124 1.100 7.375 3.721 0.6108 -1.5985 -2.1666 20184TIP3 OH217125 0.256 1.977 12.066 0.3053 -0.4618 -0.5003 20184TIP3 H117126 0.299 2.035 12.129 -0.4493 0.4756 -0.8147 20184TIP3 H217127 0.281 1.889 12.093 1.5382 0.0066 -0.0411 20185TIP3 OH217128 3.067 4.766 0.214 0.8870 0.4918 0.2438 20185TIP3 H117129 3.119 4.696 0.175 -1.3563 -1.1112 -0.0186 20185TIP3 H217130 3.043 4.822 0.140 0.7788 0.2459 0.0919 20186TIP3 OH217131 3.527 5.568 1.795 -0.3537 -0.1688 -0.9061 20186TIP3 H117132 3.620 5.561 1.778 -0.0115 0.3619 0.5515 20186TIP3 H217133 3.499 5.480 1.820 0.2313 0.0590 0.6723 20187TIP3 OH217134 7.912 10.928 8.421 -0.6382 -0.0912 0.2169 20187TIP3 H117135 7.975 10.937 8.493 -1.3202 -1.6948 1.0669 20187TIP3 H217136 7.941 10.991 8.356 2.5962 -1.5347 0.0677 20188TIP3 OH217137 11.376 7.545 9.327 -0.4951 -0.2634 0.3882 20188TIP3 H117138 11.345 7.609 9.262 3.6360 0.6037 -1.0631 20188TIP3 H217139 11.429 7.597 9.388 2.7187 -2.0648 -0.6352 20189TIP3 OH217140 10.396 6.399 0.878 0.1857 0.5108 -0.3096 20189TIP3 H117141 10.410 6.431 0.967 -1.3916 1.1422 -0.2736 20189TIP3 H217142 10.316 6.346 0.884 -0.2406 1.0090 -1.4498 20190TIP3 OH217143 7.946 6.711 11.878 -0.4620 0.4782 -0.6357 20190TIP3 H117144 7.861 6.681 11.910 0.2725 -0.7916 0.2334 20190TIP3 H217145 7.925 6.774 11.810 -2.1015 0.9578 0.2514 20191TIP3 OH217146 2.673 6.647 0.524 0.0783 0.4231 0.0942 20191TIP3 H117147 2.744 6.585 0.506 0.2910 1.1637 -1.8830 20191TIP3 H217148 2.712 6.733 0.508 -1.2223 0.8522 -0.9664 20192TIP3 OH217149 0.885 1.735 10.194 0.2101 -0.2148 0.1914 20192TIP3 H117150 0.921 1.675 10.259 2.0218 1.9679 1.3554 20192TIP3 H217151 0.930 1.713 10.113 -0.3349 -1.4398 0.2113 20193TIP3 OH217152 2.415 5.951 4.462 -0.2895 -0.3549 -0.1232 20193TIP3 H117153 2.398 6.042 4.487 -0.4612 -0.9118 1.9210 20193TIP3 H217154 2.385 5.945 4.371 1.0166 1.9718 -0.7842 20194TIP3 OH217155 10.836 0.995 1.035 0.0854 -0.5135 -0.1714 20194TIP3 H117156 10.894 1.008 1.110 -1.0726 -0.4458 0.7550 20194TIP3 H217157 10.768 0.936 1.067 -0.1873 -0.8494 -1.3170 20195TIP3 OH217158 6.577 7.005 4.403 0.6069 0.1091 0.0942 20195TIP3 H117159 6.555 6.913 4.384 -0.6441 0.6783 -1.3908 20195TIP3 H217160 6.673 7.006 4.408 0.6203 -1.3894 0.8363 20196TIP3 OH217161 7.966 2.990 1.100 -0.0653 -0.3553 0.3732 20196TIP3 H117162 7.961 3.019 1.191 -0.6267 -1.3887 0.6941 20196TIP3 H217163 7.912 2.910 1.098 -0.7281 0.0997 -1.0387 20197TIP3 OH217164 0.120 6.943 10.006 0.3608 0.0035 -0.0112 20197TIP3 H117165 0.166 6.897 9.936 -0.0341 0.7927 -0.8048 20197TIP3 H217166 0.178 7.016 10.029 1.1509 -1.0518 1.4876 20198TIP3 OH217167 1.329 1.406 3.080 0.3702 0.7191 0.3489 20198TIP3 H117168 1.331 1.500 3.098 -0.7525 0.7767 0.2261 20198TIP3 H217169 1.334 1.399 2.985 2.4512 0.5497 0.4101 20199TIP3 OH217170 4.693 3.704 2.031 -0.0934 1.2742 0.2917 20199TIP3 H117171 4.786 3.706 2.052 0.0688 -0.5505 -0.0979 20199TIP3 H217172 4.665 3.615 2.053 -1.7030 1.7164 0.1898 20200TIP3 OH217173 0.276 2.230 10.186 -0.4323 -0.1603 -1.0534 20200TIP3 H117174 0.333 2.271 10.251 0.4175 -3.3118 0.4045 20200TIP3 H217175 0.216 2.299 10.159 0.4564 1.8162 1.6481 20201TIP3 OH217176 10.261 0.544 11.433 -0.3442 -1.1266 0.0065 20201TIP3 H117177 10.244 0.552 11.527 -2.5940 -0.9975 -0.3439 20201TIP3 H217178 10.354 0.562 11.423 -0.5227 1.4211 1.9422 20202TIP3 OH217179 6.830 1.272 1.983 0.6279 0.0937 -0.2252 20202TIP3 H117180 6.870 1.317 2.057 -0.5160 -2.3322 2.0052 20202TIP3 H217181 6.904 1.252 1.925 1.6287 1.5328 0.4795 20203TIP3 OH217182 9.161 10.983 9.111 -0.0956 -0.4904 -0.0387 20203TIP3 H117183 9.247 11.006 9.076 -0.9123 -0.1484 -1.9364 20203TIP3 H217184 9.152 11.036 9.190 0.8254 0.6108 -0.6530 20204TIP3 OH217185 0.701 4.828 13.416 -0.5076 -0.7262 -0.1800 20204TIP3 H117186 0.797 4.835 13.416 -0.3711 -2.2440 -0.8782 20204TIP3 H217187 0.682 4.753 13.359 -2.1626 0.0624 -0.7321 20205TIP3 OH217188 8.188 5.167 2.673 0.3225 0.5035 0.3421 20205TIP3 H117189 8.140 5.240 2.712 -1.1994 0.1100 -0.7075 20205TIP3 H217190 8.122 5.098 2.663 1.2054 -0.2165 -0.7607 20206TIP3 OH217191 5.276 3.411 8.956 0.2686 -0.0501 -0.8606 20206TIP3 H117192 5.228 3.490 8.981 0.3108 -0.6186 1.2505 20206TIP3 H217193 5.368 3.434 8.967 0.4259 0.3378 -2.6960 20207TIP3 OH217194 10.451 3.388 2.498 0.6054 0.2623 -0.4998 20207TIP3 H117195 10.510 3.320 2.532 1.9280 0.8690 -1.4998 20207TIP3 H217196 10.468 3.464 2.553 -0.7523 -0.1507 0.5112 20208TIP3 OH217197 10.291 4.412 10.832 0.4984 0.3574 -0.1945 20208TIP3 H117198 10.347 4.489 10.833 -1.8401 2.2238 -1.6205 20208TIP3 H217199 10.238 4.419 10.911 2.3611 -1.6231 1.3727 20209TIP3 OH217200 10.121 8.303 11.982 -0.0044 -0.4496 -0.0084 20209TIP3 H117201 10.040 8.294 12.033 -0.3479 -0.8427 -0.5925 20209TIP3 H217202 10.189 8.265 12.037 -0.2825 -0.4311 0.3518 20210TIP3 OH217203 -0.006 3.274 11.999 -0.4536 0.3164 0.2836 20210TIP3 H117204 0.079 3.233 12.016 -0.5577 -0.2611 -0.5635 20210TIP3 H217205 -0.004 3.354 12.051 1.3627 1.2886 -1.1788 20211TIP3 OH217206 8.838 7.671 11.651 0.3237 -0.3889 0.2184 20211TIP3 H117207 8.746 7.664 11.677 0.7310 -0.9171 1.6300 20211TIP3 H217208 8.853 7.595 11.595 -0.1495 -0.1591 -0.2364 20212TIP3 OH217209 1.379 2.765 10.205 0.0758 -0.4402 0.8645 20212TIP3 H117210 1.298 2.801 10.168 -0.8885 -1.6682 1.6929 20212TIP3 H217211 1.372 2.781 10.299 0.3367 -1.4060 1.0566 20213TIP3 OH217212 2.145 4.964 9.627 -0.1473 0.1995 0.0930 20213TIP3 H117213 2.130 4.994 9.538 -0.0365 -0.5901 -0.2026 20213TIP3 H217214 2.165 4.870 9.618 2.3208 0.5992 0.7131 20214TIP3 OH217215 1.920 2.010 2.231 0.2212 -0.7670 -0.2827 20214TIP3 H117216 1.940 1.920 2.258 1.8347 -0.2923 0.1980 20214TIP3 H217217 1.996 2.037 2.180 0.0188 0.5181 0.0729 20215TIP3 OH217218 6.926 5.320 0.248 -0.0167 -0.4800 -0.5157 20215TIP3 H117219 6.844 5.361 0.220 -0.4426 -1.6682 -1.0860 20215TIP3 H217220 6.994 5.368 0.201 -0.5328 -0.7096 -1.5179 20216TIP3 OH217221 2.677 10.885 12.502 0.0067 -0.3006 0.1702 20216TIP3 H117222 2.644 10.962 12.457 0.5091 0.0707 0.4388 20216TIP3 H217223 2.764 10.910 12.533 -0.4240 -0.4686 1.5537 20217TIP3 OH217224 2.796 2.876 3.324 0.1175 -0.3270 0.0739 20217TIP3 H117225 2.742 2.847 3.251 -2.5120 -1.2428 2.1953 20217TIP3 H217226 2.768 2.966 3.341 -2.0548 -1.2693 2.0995 20218TIP3 OH217227 4.287 9.053 13.291 -0.1776 0.0419 0.6698 20218TIP3 H117228 4.325 9.024 13.374 -1.4412 2.1777 2.0896 20218TIP3 H217229 4.224 8.984 13.269 2.0482 -1.8903 -0.0123 20219TIP3 OH217230 3.653 2.505 10.283 -0.8942 -0.0171 0.6078 20219TIP3 H117231 3.642 2.415 10.252 0.9887 -0.2441 0.4603 20219TIP3 H217232 3.742 2.528 10.257 -1.3154 1.8826 0.7105 20220TIP3 OH217233 4.085 1.537 2.922 -0.4992 -0.9515 -0.0369 20220TIP3 H117234 4.027 1.598 2.878 0.2024 -0.3761 -0.1828 20220TIP3 H217235 4.170 1.582 2.925 0.0141 -1.8945 -0.0983 20221TIP3 OH217236 4.514 10.130 1.905 -0.1515 -0.0038 -0.3930 20221TIP3 H117237 4.582 10.175 1.956 -1.4827 2.2896 -0.5301 20221TIP3 H217238 4.492 10.191 1.835 -2.0592 -0.8810 -0.5990 20222TIP3 OH217239 3.930 7.189 13.336 0.2945 -0.3440 0.2484 20222TIP3 H117240 3.939 7.244 13.259 0.5748 0.5166 0.8766 20222TIP3 H217241 3.839 7.160 13.336 -0.0678 0.7753 0.3341 20223TIP3 OH217242 5.784 9.077 2.097 0.5464 -0.3991 -0.3156 20223TIP3 H117243 5.875 9.092 2.125 0.2085 -0.5830 0.9268 20223TIP3 H217244 5.766 9.150 2.037 0.8767 0.8239 1.0068 20224TIP3 OH217245 11.404 2.794 0.608 0.1625 -0.1412 0.1865 20224TIP3 H117246 11.368 2.719 0.559 0.6066 0.6060 -1.3602 20224TIP3 H217247 11.359 2.791 0.692 0.1344 -2.1248 0.1610 20225TIP3 OH217248 -0.010 1.099 1.436 -0.0774 -0.1255 0.2673 20225TIP3 H117249 -0.010 1.037 1.510 2.5507 -0.5940 -0.0534 20225TIP3 H217250 0.030 1.178 1.471 0.0667 0.0688 -0.3327 20226TIP3 OH217251 2.848 11.335 0.858 0.2485 0.0157 -0.1768 20226TIP3 H117252 2.901 11.281 0.917 0.1360 1.1295 0.9808 20226TIP3 H217253 2.820 11.275 0.789 -2.4171 -2.2175 2.5852 20227TIP3 OH217254 5.859 4.787 13.465 0.6901 -0.0881 -0.2969 20227TIP3 H117255 5.898 4.706 13.497 1.3219 -0.0280 -0.8917 20227TIP3 H217256 5.774 4.760 13.428 0.5069 -0.3367 0.2937 20228TIP3 OH217257 11.331 2.830 12.270 -0.3961 0.2519 -0.3332 20228TIP3 H117258 11.255 2.874 12.234 -0.9412 -0.2135 0.2166 20228TIP3 H217259 11.330 2.853 12.363 -0.2888 -0.3443 -0.1791 20229TIP3 OH217260 0.941 3.122 3.956 0.2681 -0.3441 -0.0167 20229TIP3 H117261 0.899 3.052 4.006 1.1638 -0.6432 0.3279 20229TIP3 H217262 0.868 3.174 3.923 -0.4507 -1.7763 -0.7915 20230TIP3 OH217263 4.711 0.006 1.860 -0.2642 0.2340 0.0355 20230TIP3 H117264 4.687 0.074 1.798 2.3865 2.7714 1.5233 20230TIP3 H217265 4.629 -0.016 1.905 -1.3991 1.6609 -1.2313 20231TIP3 OH217266 3.880 0.811 12.627 -0.3878 0.0162 -0.3967 20231TIP3 H117267 3.814 0.767 12.574 -1.3958 -2.3375 2.5433 20231TIP3 H217268 3.830 0.858 12.694 0.8645 0.2935 0.3732 20232TIP3 OH217269 10.750 5.792 2.916 0.3537 0.1899 0.2050 20232TIP3 H117270 10.667 5.838 2.917 -0.6793 -1.5767 -0.2961 20232TIP3 H217271 10.729 5.703 2.887 2.2009 -0.7229 1.3932 20233TIP3 OH217272 4.321 9.902 13.099 0.3224 -0.1507 0.4214 20233TIP3 H117273 4.308 9.865 13.012 0.6334 1.3901 -0.3299 20233TIP3 H217274 4.243 9.877 13.148 0.4479 -1.5962 -0.0774 20234TIP3 OH217275 3.223 1.709 11.024 0.0139 -0.2178 0.0915 20234TIP3 H117276 3.304 1.739 11.064 0.1338 1.2923 -1.2085 20234TIP3 H217277 3.205 1.772 10.955 -1.2248 -1.6388 -0.9520 20235TIP3 OH217278 2.417 7.324 10.468 -0.2677 -0.0875 0.1837 20235TIP3 H117279 2.395 7.370 10.549 -0.0831 1.0261 -0.3735 20235TIP3 H217280 2.502 7.360 10.443 -1.4768 1.6121 -1.8828 20236TIP3 OH217281 6.915 9.460 1.584 0.0248 -0.1384 0.7463 20236TIP3 H117282 6.871 9.519 1.523 0.2967 -1.1808 -0.5021 20236TIP3 H217283 6.926 9.378 1.535 -0.6342 -1.3540 2.5297 20237TIP3 OH217284 2.167 1.183 1.500 0.5978 -0.3924 -0.3150 20237TIP3 H117285 2.231 1.135 1.551 0.0937 -0.1527 0.5751 20237TIP3 H217286 2.094 1.198 1.561 0.7150 1.4243 -0.5716 20238TIP3 OH217287 8.233 1.471 0.817 -0.5454 -0.4913 0.3389 20238TIP3 H117288 8.172 1.414 0.769 2.4071 -1.7074 -2.3158 20238TIP3 H217289 8.247 1.546 0.760 1.7464 -1.1281 -0.0357 20239TIP3 OH217290 6.996 6.241 2.361 0.0885 0.4612 0.4307 20239TIP3 H117291 6.967 6.303 2.427 -2.4375 -0.5015 0.3018 20239TIP3 H217292 6.944 6.162 2.376 0.1674 -0.1454 -2.0656 20240TIP3 OH217293 7.275 1.927 3.856 -0.1780 0.0280 -0.4395 20240TIP3 H117294 7.329 1.912 3.934 -2.5225 -0.3143 1.2539 20240TIP3 H217295 7.308 1.865 3.791 0.2811 -1.4882 1.1711 20241TIP3 OH217296 3.116 2.543 12.154 0.7401 0.1673 -0.6279 20241TIP3 H117297 3.062 2.598 12.096 -0.9745 -0.9968 -0.1977 20241TIP3 H217298 3.188 2.514 12.098 1.0391 1.8709 -1.1884 20242TIP3 OH217299 10.703 4.591 1.555 -0.1441 -0.1431 0.5010 20242TIP3 H117300 10.798 4.575 1.551 -0.0730 0.4353 -0.4579 20242TIP3 H217301 10.694 4.670 1.608 0.2333 1.9125 -2.2526 20243TIP3 OH217302 10.456 0.248 3.225 -0.0877 0.0117 0.8714 20243TIP3 H117303 10.369 0.240 3.186 -0.0158 -1.9375 0.9815 20243TIP3 H217304 10.443 0.303 3.302 -1.7257 -1.9268 2.1109 20244TIP3 OH217305 1.663 5.399 3.229 -0.5598 0.6875 0.0548 20244TIP3 H117306 1.581 5.412 3.276 0.2985 -0.2051 1.8938 20244TIP3 H217307 1.729 5.441 3.284 0.3339 0.6204 -0.9400 20245TIP3 OH217308 2.807 6.749 13.542 0.2559 0.3345 0.1710 20245TIP3 H117309 2.809 6.655 13.557 -1.4992 -0.0452 -1.5174 20245TIP3 H217310 2.736 6.782 13.598 0.7943 0.6508 0.6783 20246TIP3 OH217311 5.325 9.629 9.030 0.2924 -0.2393 -0.2106 20246TIP3 H117312 5.395 9.654 8.970 1.2339 -0.1251 0.9081 20246TIP3 H217313 5.348 9.541 9.059 -1.0829 -1.0070 -1.3155 20247TIP3 OH217314 6.314 2.261 11.668 -0.2304 0.4177 0.2451 20247TIP3 H117315 6.303 2.184 11.611 1.2018 1.1783 -1.1364 20247TIP3 H217316 6.374 2.232 11.736 -1.8725 -0.4689 1.3920 20248TIP3 OH217317 1.680 10.051 9.833 -0.3747 -0.3810 0.0004 20248TIP3 H117318 1.714 9.990 9.899 -1.8463 -0.1630 1.0158 20248TIP3 H217319 1.659 9.995 9.758 0.6128 -0.7396 -0.0352 20249TIP3 OH217320 4.762 3.180 3.473 0.1743 -0.1879 -0.0514 20249TIP3 H117321 4.699 3.210 3.538 0.2318 1.1762 -0.5991 20249TIP3 H217322 4.845 3.176 3.521 0.1115 0.2517 0.0927 20250TIP3 OH217323 3.590 0.683 0.643 0.5294 -0.5848 -0.5565 20250TIP3 H117324 3.611 0.647 0.729 1.0416 2.2772 0.6379 20250TIP3 H217325 3.512 0.636 0.615 0.8451 -2.1714 1.0788 20251TIP3 OH217326 1.508 3.489 2.607 0.3634 0.5367 0.3317 20251TIP3 H117327 1.581 3.551 2.598 0.8806 -0.0132 0.7129 20251TIP3 H217328 1.430 3.545 2.603 0.7552 1.0556 -0.8683 20252TIP3 OH217329 4.827 8.814 4.627 -0.2738 -0.3276 0.2724 20252TIP3 H117330 4.790 8.790 4.712 -0.8075 -1.6831 -0.3149 20252TIP3 H217331 4.908 8.764 4.622 -1.1836 -1.7816 -0.7866 20253TIP3 OH217332 1.888 4.430 11.981 0.2702 0.5415 0.1032 20253TIP3 H117333 1.835 4.440 11.902 -0.4075 -0.8859 0.3447 20253TIP3 H217334 1.830 4.457 12.052 0.6984 1.3109 0.1610 20254TIP3 OH217335 1.958 9.742 10.844 0.8333 -0.4070 0.2950 20254TIP3 H117336 1.986 9.655 10.874 -0.4432 -1.4686 -1.4253 20254TIP3 H217337 1.873 9.727 10.804 0.0496 1.8705 0.9658 20255TIP3 OH217338 0.804 7.129 4.121 0.8692 -0.1403 -0.0932 20255TIP3 H117339 0.881 7.187 4.125 0.7049 0.1816 -1.2297 20255TIP3 H217340 0.751 7.154 4.197 1.7844 -0.2342 0.6003 20256TIP3 OH217341 10.520 5.947 10.696 -1.0669 0.1368 -0.1134 20256TIP3 H117342 10.579 6.022 10.691 0.1743 -0.8782 -2.1018 20256TIP3 H217343 10.561 5.888 10.760 0.6752 -0.9229 -2.0504 20257TIP3 OH217344 5.629 8.192 2.618 0.1157 -0.3724 -0.5509 20257TIP3 H117345 5.612 8.224 2.530 2.4173 1.2148 -0.5134 20257TIP3 H217346 5.700 8.128 2.608 -0.8834 -1.6284 -0.0084 20258TIP3 OH217347 5.517 6.511 3.707 -0.1191 -0.3544 0.3618 20258TIP3 H117348 5.446 6.527 3.769 0.3685 2.1480 0.4163 20258TIP3 H217349 5.474 6.500 3.622 -0.6418 0.9295 0.4314 20259TIP3 OH217350 2.212 3.726 -0.000 0.1744 0.1329 -0.2801 20259TIP3 H117351 2.227 3.805 0.052 0.0515 -0.3603 0.5051 20259TIP3 H217352 2.294 3.678 0.004 0.1526 0.0696 -0.5178 20260TIP3 OH217353 11.092 4.096 1.294 0.1458 0.4294 0.1791 20260TIP3 H117354 11.138 4.022 1.253 0.1881 0.2922 0.4725 20260TIP3 H217355 11.109 4.170 1.236 0.8000 0.3991 0.3229 20261TIP3 OH217356 11.269 7.293 3.318 -0.3905 0.3281 0.5874 20261TIP3 H117357 11.283 7.218 3.260 -1.8222 -1.2365 2.1209 20261TIP3 H217358 11.357 7.327 3.334 0.2774 -0.7880 -0.4533 20262TIP3 OH217359 5.549 2.965 0.656 0.6107 -0.1705 0.0311 20262TIP3 H117360 5.582 2.944 0.569 -2.6646 -1.4539 -1.0500 20262TIP3 H217361 5.552 2.882 0.704 -0.8704 -0.3220 -0.0929 20263TIP3 OH217362 8.896 9.851 0.293 0.2345 0.4179 0.2910 20263TIP3 H117363 8.867 9.938 0.321 0.3188 0.2007 1.0739 20263TIP3 H217364 8.975 9.835 0.344 0.6659 0.2012 -0.4247 20264TIP3 OH217365 5.281 10.891 2.451 -0.4391 0.1384 -0.0174 20264TIP3 H117366 5.362 10.899 2.399 0.3608 0.0712 1.1741 20264TIP3 H217367 5.282 10.801 2.483 -1.0489 0.1061 -0.0908 20265TIP3 OH217368 5.954 9.044 3.675 0.3921 -0.1003 0.2468 20265TIP3 H117369 5.876 8.998 3.704 0.0906 -0.0285 -0.4196 20265TIP3 H217370 5.942 9.053 3.580 0.0927 1.9626 0.4348 20266TIP3 OH217371 5.934 0.899 13.180 0.3488 0.0734 0.2961 20266TIP3 H117372 5.947 0.897 13.275 1.0747 1.1888 0.2414 20266TIP3 H217373 5.857 0.844 13.165 2.3081 -3.1615 1.1355 20267TIP3 OH217374 10.828 0.994 9.378 -0.1794 0.0886 -0.2350 20267TIP3 H117375 10.870 1.078 9.397 -2.3512 1.6235 -1.6177 20267TIP3 H217376 10.763 0.983 9.447 0.0433 -0.4335 -0.1035 20268TIP3 OH217377 1.751 5.694 1.157 0.2049 -0.5173 0.4842 20268TIP3 H117378 1.778 5.786 1.159 0.6869 -0.5930 3.9691 20268TIP3 H217379 1.697 5.687 1.078 -0.8802 3.0665 0.7097 20269TIP3 OH217380 2.173 9.962 11.957 0.3556 0.0711 0.8232 20269TIP3 H117381 2.111 10.026 11.994 0.9456 0.9158 0.3856 20269TIP3 H217382 2.250 9.969 12.013 0.2120 -0.6966 1.1274 20270TIP3 OH217383 2.404 9.858 10.701 0.0141 0.3697 0.3315 20270TIP3 H117384 2.419 9.951 10.684 -0.0401 0.1114 -1.3054 20270TIP3 H217385 2.467 9.813 10.645 -1.2286 -0.5895 -0.3506 20271TIP3 OH217386 4.142 5.059 12.180 -0.0508 0.4628 0.1652 20271TIP3 H117387 4.161 5.122 12.111 2.2833 0.5415 0.7849 20271TIP3 H217388 4.214 5.069 12.242 0.5335 -2.8608 0.2230 20272TIP3 OH217389 0.601 5.777 1.061 0.6977 -0.3383 0.3240 20272TIP3 H117390 0.581 5.803 1.151 2.7448 1.2664 0.3889 20272TIP3 H217391 0.684 5.731 1.067 0.8962 -0.1501 -0.7449 20273TIP3 OH217392 11.358 6.053 13.504 0.3106 -0.5463 0.6514 20273TIP3 H117393 11.378 6.044 13.411 0.3739 -0.1155 0.6220 20273TIP3 H217394 11.317 6.139 13.512 2.8019 0.6660 1.4243 20274TIP3 OH217395 6.216 0.165 12.648 -0.4540 -0.2869 -0.5681 20274TIP3 H117396 6.166 0.242 12.622 -0.1644 0.8162 1.8432 20274TIP3 H217397 6.183 0.144 12.735 0.7143 -1.8169 -0.4621 20275TIP3 OH217398 5.497 3.610 2.104 -0.3202 -0.7907 0.3274 20275TIP3 H117399 5.591 3.603 2.123 -0.6361 0.8094 2.9140 20275TIP3 H217400 5.494 3.650 2.016 1.3787 -1.6448 -0.1613 20276TIP3 OH217401 9.201 3.669 2.486 0.2005 -0.2301 0.3779 20276TIP3 H117402 9.271 3.681 2.422 0.8353 -1.4597 0.8143 20276TIP3 H217403 9.205 3.748 2.541 0.0489 0.5461 -0.7076 20277TIP3 OH217404 8.019 7.117 1.245 0.1843 -0.3453 -0.3910 20277TIP3 H117405 8.005 7.124 1.151 -0.3874 -0.8267 -0.3454 20277TIP3 H217406 8.028 7.208 1.274 0.7992 -0.2114 -0.9667 20278TIP3 OH217407 4.628 2.087 0.515 0.8460 0.2493 -0.7698 20278TIP3 H117408 4.621 2.166 0.462 0.1810 0.2765 -0.6584 20278TIP3 H217409 4.638 2.016 0.451 -1.1925 0.1366 -1.0499 20279TIP3 OH217410 2.305 0.776 1.071 -0.1295 -0.7477 -0.2716 20279TIP3 H117411 2.269 0.694 1.038 1.7884 -0.9663 -2.0085 20279TIP3 H217412 2.396 0.756 1.092 0.1275 0.7364 0.1604 20280TIP3 OH217413 5.695 8.911 11.602 -0.3335 -0.3845 -0.3020 20280TIP3 H117414 5.789 8.912 11.585 0.3351 -0.5568 2.8782 20280TIP3 H217415 5.668 9.002 11.593 1.2986 0.7054 3.7507 20281TIP3 OH217416 4.605 4.346 12.709 0.6333 -0.2649 0.4940 20281TIP3 H117417 4.697 4.320 12.716 0.8345 0.5278 0.9292 20281TIP3 H217418 4.577 4.316 12.622 2.4255 2.8938 -1.3385 20282TIP3 OH217419 10.554 6.200 13.217 0.0508 0.9788 0.3515 20282TIP3 H117420 10.512 6.114 13.211 -0.5268 0.9594 3.1145 20282TIP3 H217421 10.613 6.203 13.142 1.1603 -2.4248 0.8987 20283TIP3 OH217422 0.046 3.284 3.913 -0.1800 0.3525 -0.4133 20283TIP3 H117423 0.054 3.298 4.007 -0.2594 0.3576 -0.4075 20283TIP3 H217424 0.054 3.189 3.902 5.0879 0.5418 -0.8720 20284TIP3 OH217425 3.424 10.688 1.948 0.2376 -0.3383 0.4067 20284TIP3 H117426 3.389 10.606 1.914 -0.5289 -0.0889 0.5698 20284TIP3 H217427 3.375 10.703 2.029 -2.3961 2.1409 -1.4252 20285TIP3 OH217428 3.758 4.737 9.820 -0.3332 -0.3740 0.0457 20285TIP3 H117429 3.840 4.787 9.825 -0.0400 -0.9362 1.0565 20285TIP3 H217430 3.770 4.680 9.744 0.8303 -1.4856 1.0129 20286TIP3 OH217431 8.209 2.265 1.728 -0.0899 -0.1281 0.1529 20286TIP3 H117432 8.134 2.322 1.709 0.1831 0.0388 -0.4647 20286TIP3 H217433 8.201 2.245 1.821 0.1097 1.3701 0.5099 20287TIP3 OH217434 8.133 0.232 12.627 -0.5803 0.9926 -0.1459 20287TIP3 H117435 8.099 0.163 12.684 -0.5548 2.5477 1.8489 20287TIP3 H217436 8.174 0.185 12.555 -1.9234 -1.0309 0.3275 20288TIP3 OH217437 4.539 7.103 10.190 -0.0424 0.4722 -0.4080 20288TIP3 H117438 4.622 7.069 10.223 -1.1806 -0.6258 1.4812 20288TIP3 H217439 4.532 7.190 10.228 0.3016 0.6218 -0.6843 20289TIP3 OH217440 4.044 9.919 9.840 -0.0083 -0.7261 -0.4195 20289TIP3 H117441 4.102 9.993 9.860 -1.5355 0.7633 -1.2155 20289TIP3 H217442 4.049 9.863 9.917 0.9358 0.3846 0.3676 20290TIP3 OH217443 6.421 10.323 12.948 0.1136 -0.6348 0.1165 20290TIP3 H117444 6.463 10.258 13.004 3.6142 0.5009 -0.9349 20290TIP3 H217445 6.414 10.401 13.003 0.1315 -0.6056 0.0765 20291TIP3 OH217446 5.683 8.812 0.412 0.1714 0.8180 0.2627 20291TIP3 H117447 5.672 8.868 0.335 -1.6830 0.7072 0.4168 20291TIP3 H217448 5.627 8.736 0.395 0.5004 0.3288 1.3019 20292TIP3 OH217449 1.202 4.697 11.559 -0.6348 -0.2424 -0.0587 20292TIP3 H117450 1.144 4.773 11.568 -1.6782 -0.9462 -0.7133 20292TIP3 H217451 1.190 4.669 11.468 -0.7652 -1.6076 0.3688 20293TIP3 OH217452 7.683 6.584 1.343 -0.1254 0.3207 -0.6907 20293TIP3 H117453 7.721 6.609 1.427 -0.8176 -0.3634 -0.1641 20293TIP3 H217454 7.719 6.648 1.281 0.2506 0.9459 0.1493 20294TIP3 OH217455 4.236 8.274 13.577 0.8861 -0.2269 0.2100 20294TIP3 H117456 4.287 8.310 13.504 0.0748 -0.6545 -0.5836 20294TIP3 H217457 4.238 8.343 13.643 1.0348 0.4617 -0.4976 20295TIP3 OH217458 2.968 9.896 11.675 -0.1743 0.0597 0.0281 20295TIP3 H117459 2.936 9.857 11.756 -1.5120 0.0874 -0.4573 20295TIP3 H217460 3.062 9.905 11.688 -0.3870 0.2955 1.6798 20296TIP3 OH217461 2.207 2.778 13.282 0.1707 0.0669 0.0555 20296TIP3 H117462 2.142 2.819 13.225 -1.8792 -3.2055 -0.2600 20296TIP3 H217463 2.187 2.813 13.369 -1.1634 0.1330 -0.2451 20297TIP3 OH217464 1.755 3.985 11.011 -0.0398 0.0777 0.0353 20297TIP3 H117465 1.677 4.039 11.023 0.0033 -0.2651 2.2730 20297TIP3 H217466 1.818 4.019 11.075 0.5010 -1.6565 0.4923 20298TIP3 OH217467 6.991 4.161 1.121 0.7754 -0.3605 0.2289 20298TIP3 H117468 7.081 4.184 1.098 -0.3261 1.9878 -2.4156 20298TIP3 H217469 6.958 4.114 1.044 -1.1802 1.9263 -0.4709 20299TIP3 OH217470 3.970 4.127 3.853 -0.8715 0.5297 0.2880 20299TIP3 H117471 3.957 4.197 3.790 -0.4613 -0.9634 -1.5506 20299TIP3 H217472 3.886 4.120 3.899 -0.8762 2.2554 0.6092 20300TIP3 OH217473 5.780 5.754 9.946 0.2358 -0.1050 -0.4739 20300TIP3 H117474 5.741 5.674 9.910 0.1781 -1.4286 2.2987 20300TIP3 H217475 5.733 5.768 10.028 0.4740 2.6465 -0.7433 20301TIP3 OH217476 3.686 2.891 10.670 0.1992 -0.3336 -0.8586 20301TIP3 H117477 3.779 2.877 10.688 0.4445 0.6325 -1.2760 20301TIP3 H217478 3.681 2.894 10.574 0.0670 1.4690 -0.8417 20302TIP3 OH217479 2.887 8.561 1.710 -0.2011 0.1728 -0.8956 20302TIP3 H117480 2.900 8.615 1.632 -0.3396 1.6396 0.0668 20302TIP3 H217481 2.975 8.538 1.739 -0.0970 0.8151 -0.6895 20303TIP3 OH217482 1.291 3.453 0.958 -0.3873 0.3598 -0.2190 20303TIP3 H117483 1.286 3.421 0.868 0.7548 -2.1683 0.5205 20303TIP3 H217484 1.361 3.401 0.998 -1.2308 1.0063 2.2859 20304TIP3 OH217485 7.298 10.900 11.884 -0.5166 0.2857 0.6522 20304TIP3 H117486 7.320 10.814 11.919 0.4363 -0.3792 -1.4593 20304TIP3 H217487 7.377 10.952 11.898 -0.6107 0.4195 0.6843 20305TIP3 OH217488 10.267 6.696 0.230 0.0442 -0.1615 -0.1949 20305TIP3 H117489 10.347 6.745 0.209 -0.3197 0.4514 -0.1840 20305TIP3 H217490 10.297 6.621 0.281 0.8712 -1.2921 -2.2587 20306TIP3 OH217491 1.270 4.036 2.639 0.3411 -0.0568 -0.1796 20306TIP3 H117492 1.290 4.053 2.547 0.8662 -2.3285 -0.5375 20306TIP3 H217493 1.174 4.034 2.643 0.2874 1.1326 -0.4226 20307TIP3 OH217494 8.894 5.431 3.829 0.4341 -0.1751 0.1095 20307TIP3 H117495 8.959 5.467 3.890 -0.7307 0.0456 1.2501 20307TIP3 H217496 8.897 5.491 3.754 0.1687 0.9964 1.0011 20308TIP3 OH217497 9.335 10.046 3.568 -0.4881 -0.0619 0.1794 20308TIP3 H117498 9.288 10.087 3.496 0.8620 -1.6240 -1.7026 20308TIP3 H217499 9.304 9.955 3.569 2.3194 -1.1412 -1.1146 20309TIP3 OH217500 1.748 10.883 9.251 0.1855 0.7451 0.4908 20309TIP3 H117501 1.799 10.839 9.319 -1.0984 -0.4746 0.7105 20309TIP3 H217502 1.770 10.836 9.171 0.8305 1.4453 0.2504 20310TIP3 OH217503 0.379 5.978 2.530 0.0470 0.8529 0.1462 20310TIP3 H117504 0.440 6.000 2.459 0.1415 1.2197 0.3412 20310TIP3 H217505 0.319 5.915 2.491 1.0892 -0.2117 0.1929 20311TIP3 OH217506 9.966 1.828 4.022 -0.2961 0.3468 -0.5358 20311TIP3 H117507 10.028 1.874 4.079 0.0748 -0.4119 -0.3138 20311TIP3 H217508 9.897 1.798 4.081 0.1652 -0.5711 -0.4382 20312TIP3 OH217509 2.424 5.714 4.838 -0.1913 0.2158 -0.2184 20312TIP3 H117510 2.460 5.710 4.750 -0.4346 0.2388 -0.3195 20312TIP3 H217511 2.485 5.663 4.891 1.0680 1.8861 -0.0051 20313TIP3 OH217512 4.448 0.136 2.850 -0.2425 0.1549 0.5546 20313TIP3 H117513 4.406 0.209 2.895 -0.7418 1.0182 -1.2533 20313TIP3 H217514 4.400 0.059 2.880 -0.2551 0.6217 1.8255 20314TIP3 OH217515 6.177 2.873 13.581 0.2658 -0.1479 0.0954 20314TIP3 H117516 6.223 2.790 13.596 -0.1301 -0.1724 1.2932 20314TIP3 H217517 6.135 2.862 13.496 1.5027 -0.5630 -0.4897 20315TIP3 OH217518 9.555 2.918 12.840 -0.0873 -0.2767 -0.8953 20315TIP3 H117519 9.606 2.999 12.831 -1.1330 0.3526 -1.3100 20315TIP3 H217520 9.492 2.937 12.909 0.3488 -1.1265 -0.2388 20316TIP3 OH217521 8.762 0.383 12.780 -0.1381 0.1659 0.3499 20316TIP3 H117522 8.729 0.303 12.821 0.4557 -1.0536 -1.4331 20316TIP3 H217523 8.850 0.394 12.816 0.5129 -1.0868 -0.7522 20317TIP3 OH217524 8.285 1.995 2.932 0.0323 -0.3546 0.3182 20317TIP3 H117525 8.361 2.025 2.982 0.3449 0.0821 -0.3972 20317TIP3 H217526 8.283 2.052 2.855 -1.6099 0.3262 0.8151 20318TIP3 OH217527 4.783 7.043 12.821 0.4467 0.0630 -0.1306 20318TIP3 H117528 4.843 6.968 12.818 2.1687 1.3624 -0.3472 20318TIP3 H217529 4.699 7.006 12.848 1.4894 -1.7724 0.8478 20319TIP3 OH217530 10.728 11.607 12.760 0.4699 -0.4552 0.2945 20319TIP3 H117531 10.690 11.566 12.682 -1.9700 -0.8044 1.5458 20319TIP3 H217532 10.795 11.545 12.789 1.5431 -0.2403 -1.5578 20320TIP3 OH217533 5.610 4.412 2.802 0.0297 -0.2600 0.4915 20320TIP3 H117534 5.704 4.425 2.787 -0.4531 0.5416 -2.6472 20320TIP3 H217535 5.587 4.339 2.743 -1.4303 0.0553 0.6464 20321TIP3 OH217536 8.265 11.276 -0.008 0.3818 -0.5048 0.2807 20321TIP3 H117537 8.335 11.314 0.045 2.1293 -2.1104 -0.7559 20321TIP3 H217538 8.209 11.229 0.054 1.7255 -1.3864 0.8572 20322TIP3 OH217539 4.183 6.364 3.067 0.5975 0.4626 -0.3338 20322TIP3 H117540 4.217 6.290 3.017 1.3749 -0.5693 1.6080 20322TIP3 H217541 4.261 6.415 3.090 0.7117 -0.7142 2.2696 20323TIP3 OH217542 1.728 2.343 11.347 -0.4577 -0.4034 -0.2159 20323TIP3 H117543 1.723 2.334 11.442 -3.7826 -2.4236 -0.4298 20323TIP3 H217544 1.788 2.274 11.320 0.1503 -0.1181 0.3740 20324TIP3 OH217545 3.782 1.172 13.149 0.1200 0.0345 0.2155 20324TIP3 H117546 3.869 1.196 13.117 0.1627 -0.8764 -0.3855 20324TIP3 H217547 3.794 1.088 13.191 -0.2241 0.5361 1.3503 20325TIP3 OH217548 0.698 10.675 1.188 -0.8384 0.4042 0.0941 20325TIP3 H117549 0.746 10.651 1.109 1.7632 3.4780 0.5475 20325TIP3 H217550 0.620 10.720 1.156 -1.8476 -1.7314 -0.6338 20326TIP3 OH217551 11.159 6.992 3.236 -0.3553 0.0726 0.1762 20326TIP3 H117552 11.215 7.027 3.167 -1.2049 0.4121 -0.3643 20326TIP3 H217553 11.121 6.913 3.198 -0.0042 -0.3329 0.6549 20327TIP3 OH217554 8.255 5.629 10.642 -0.4723 -0.2466 0.1800 20327TIP3 H117555 8.348 5.634 10.618 -0.3063 3.4526 1.0426 20327TIP3 H217556 8.255 5.599 10.733 0.1215 1.7684 0.8995 20328TIP3 OH217557 6.872 4.918 12.910 0.0737 0.1764 0.1180 20328TIP3 H117558 6.843 5.003 12.944 -0.2972 -0.4586 1.4391 20328TIP3 H217559 6.944 4.893 12.969 1.8471 0.6706 -1.7254 20329TIP3 OH217560 0.562 7.350 2.722 0.1099 -0.2732 -0.3412 20329TIP3 H117561 0.560 7.333 2.627 0.1684 0.5167 -0.4943 20329TIP3 H217562 0.634 7.296 2.754 1.4992 1.0509 -1.1008 20330TIP3 OH217563 10.079 10.818 3.451 -0.0000 0.4191 0.0604 20330TIP3 H117564 10.014 10.869 3.499 0.3170 -0.8609 1.9696 20330TIP3 H217565 10.028 10.753 3.403 -0.2295 0.2051 0.5797 20331TIP3 OH217566 7.715 1.997 8.774 -0.3425 0.6092 0.1095 20331TIP3 H117567 7.645 2.052 8.810 -0.7174 0.8370 -0.9387 20331TIP3 H217568 7.730 2.031 8.686 1.8387 1.2468 0.6620 20332TIP3 OH217569 6.026 3.323 10.223 0.2722 0.4354 -0.4211 20332TIP3 H117570 6.002 3.400 10.274 0.3659 0.9816 -1.1788 20332TIP3 H217571 6.119 3.333 10.206 0.1163 0.5842 -1.2231 20333TIP3 OH217572 5.282 4.386 12.486 0.0178 0.0700 -0.0822 20333TIP3 H117573 5.361 4.401 12.537 -0.3007 1.3429 0.0806 20333TIP3 H217574 5.302 4.421 12.399 0.7726 -2.6380 -1.0826 20334TIP3 OH217575 6.036 0.022 0.475 0.0087 0.1313 -0.0604 20334TIP3 H117576 6.086 0.093 0.516 1.8221 0.5235 -2.6963 20334TIP3 H217577 6.076 -0.058 0.510 1.0988 0.4466 -0.5429 20335TIP3 OH217578 5.020 7.630 11.654 0.3993 0.1629 0.3480 20335TIP3 H117579 5.004 7.699 11.719 -2.0772 -0.4137 0.4351 20335TIP3 H217580 5.045 7.553 11.705 1.2816 0.4496 0.3749 20336TIP3 OH217581 4.543 -0.020 1.124 0.1181 0.0010 0.2002 20336TIP3 H117582 4.500 0.019 1.048 -1.7170 0.5380 1.4579 20336TIP3 H217583 4.548 0.051 1.188 -0.9471 -1.1198 1.5937 20337TIP3 OH217584 11.557 9.076 10.237 -0.5124 -0.3211 -0.0925 20337TIP3 H117585 11.527 9.053 10.149 -0.2540 -0.2406 -0.2062 20337TIP3 H217586 11.642 9.119 10.222 -0.4948 -0.2554 0.1914 20338TIP3 OH217587 9.075 4.775 2.761 0.2478 0.5609 0.5455 20338TIP3 H117588 9.078 4.766 2.856 0.0905 -0.1351 0.4846 20338TIP3 H217589 9.005 4.839 2.746 0.2979 0.7002 0.8971 20339TIP3 OH217590 3.665 11.078 3.582 0.2782 0.2658 -0.2903 20339TIP3 H117591 3.737 11.085 3.645 -0.4267 2.7965 0.3558 20339TIP3 H217592 3.687 11.140 3.513 -1.2280 1.0935 -0.0833 20340TIP3 OH217593 0.963 11.155 9.718 -0.2042 -0.0008 0.0247 20340TIP3 H117594 0.925 11.198 9.794 2.1799 1.1917 0.6187 20340TIP3 H217595 0.990 11.226 9.660 2.5823 -0.6106 0.4041 20341TIP3 OH217596 11.487 3.273 10.996 -0.3907 0.7081 0.3327 20341TIP3 H117597 11.447 3.308 11.075 0.4671 0.2551 0.9967 20341TIP3 H217598 11.494 3.348 10.936 -0.1160 1.2870 1.0802 20342TIP3 OH217599 5.957 3.143 10.541 -0.0434 0.0817 -0.2982 20342TIP3 H117600 6.022 3.206 10.509 0.1716 -0.4738 -0.9937 20342TIP3 H217601 5.970 3.140 10.635 0.3997 0.5685 -0.3382 20343TIP3 OH217602 0.004 7.450 0.478 0.1182 0.2220 -0.3314 20343TIP3 H117603 -0.006 7.455 0.383 1.3043 1.2943 -0.4228 20343TIP3 H217604 0.098 7.462 0.493 0.0662 -0.7656 0.9385 20344TIP3 OH217605 0.046 2.646 9.628 -0.1886 0.3125 -0.3880 20344TIP3 H117606 0.086 2.611 9.708 -0.3422 1.2055 0.1043 20344TIP3 H217607 -0.047 2.624 9.637 0.0094 -0.8114 -1.0055 20345TIP3 OH217608 4.226 4.132 3.619 -0.5789 -0.1278 0.2015 20345TIP3 H117609 4.195 4.063 3.560 -2.2324 1.6455 -1.1129 20345TIP3 H217610 4.149 4.156 3.670 -0.0127 0.7037 0.6907 20346TIP3 OH217611 9.664 0.443 11.076 -0.1892 -0.1159 -0.2291 20346TIP3 H117612 9.706 0.467 11.158 0.5218 1.1465 -0.9332 20346TIP3 H217613 9.636 0.526 11.038 -2.6141 -0.8331 -0.2029 20347TIP3 OH217614 6.800 6.302 9.604 0.6458 0.3414 0.2863 20347TIP3 H117615 6.837 6.293 9.692 0.1500 -1.7168 0.3140 20347TIP3 H217616 6.762 6.217 9.584 -0.9782 1.3428 -1.1728 20348TIP3 OH217617 7.606 8.741 1.018 0.0070 0.3269 0.4992 20348TIP3 H117618 7.518 8.717 0.988 -0.2868 1.4314 0.4605 20348TIP3 H217619 7.664 8.684 0.967 -0.6488 -0.0349 0.1337 20349TIP3 OH217620 4.077 8.899 2.393 0.0261 0.2187 -0.2949 20349TIP3 H117621 4.160 8.946 2.405 0.4736 -0.8052 0.8960 20349TIP3 H217622 4.083 8.863 2.305 -0.1577 1.9992 -1.0851 20350TIP3 OH217623 6.010 0.688 0.942 -0.4070 -0.0855 0.2750 20350TIP3 H117624 6.104 0.672 0.933 -0.1140 2.1197 -1.3937 20350TIP3 H217625 5.972 0.601 0.953 1.6713 -1.1639 -0.5787 20351TIP3 OH217626 8.565 2.097 10.054 -0.6842 -0.5622 0.1148 20351TIP3 H117627 8.649 2.121 10.094 0.1993 -1.1411 -1.3044 20351TIP3 H217628 8.587 2.023 9.996 -2.2014 -0.7893 -0.1983 20352TIP3 OH217629 0.321 4.410 1.570 0.3099 0.1737 -0.0637 20352TIP3 H117630 0.384 4.422 1.641 -0.2227 -1.5753 0.7549 20352TIP3 H217631 0.347 4.329 1.528 -0.9772 -0.2352 -0.1314 20353TIP3 OH217632 8.442 3.573 8.791 -0.0911 -0.2972 0.2209 20353TIP3 H117633 8.491 3.533 8.719 0.6904 0.9844 0.0058 20353TIP3 H217634 8.412 3.499 8.843 -0.6357 -1.2662 -1.3864 20354TIP3 OH217635 9.436 3.405 3.163 0.1240 -0.5928 0.7613 20354TIP3 H117636 9.342 3.385 3.159 -0.3920 1.6707 -0.2714 20354TIP3 H217637 9.440 3.501 3.164 2.4248 -0.4276 -3.0039 20355TIP3 OH217638 4.074 9.121 4.330 0.3385 0.0343 -0.2079 20355TIP3 H117639 4.149 9.066 4.354 -0.5442 -0.8050 0.7342 20355TIP3 H217640 4.074 9.120 4.234 0.4488 -1.4979 -0.2247 20356TIP3 OH217641 10.864 5.486 11.696 0.4164 -0.3281 -0.2606 20356TIP3 H117642 10.882 5.402 11.737 0.4703 -0.5414 -0.7117 20356TIP3 H217643 10.792 5.523 11.747 0.1434 -0.8170 -0.2883 20357TIP3 OH217644 6.543 3.233 1.635 -0.4775 0.2392 -0.1233 20357TIP3 H117645 6.519 3.151 1.593 -0.8226 -0.0662 0.6436 20357TIP3 H217646 6.622 3.213 1.685 -1.8513 -0.3247 2.0084 20358TIP3 OH217647 4.152 3.612 10.441 0.0723 0.4001 1.4538 20358TIP3 H117648 4.157 3.685 10.502 -0.8133 -0.3581 2.4662 20358TIP3 H217649 4.209 3.545 10.478 0.0932 0.2007 1.0641 20359TIP3 OH217650 4.833 3.162 11.248 -0.3966 0.2331 -0.0398 20359TIP3 H117651 4.841 3.072 11.218 -0.6553 0.1581 0.1142 20359TIP3 H217652 4.892 3.212 11.191 0.5541 -0.1875 0.5358 20360TIP3 OH217653 1.729 7.136 13.057 0.3197 -0.3810 -0.3223 20360TIP3 H117654 1.702 7.224 13.083 -1.5690 -0.6358 -1.2898 20360TIP3 H217655 1.822 7.132 13.079 0.6168 2.1001 -0.8934 20361TIP3 OH217656 8.082 5.296 10.756 0.6070 0.2416 0.2607 20361TIP3 H117657 8.119 5.338 10.678 1.3354 0.2790 0.6205 20361TIP3 H217658 8.045 5.214 10.722 1.3912 -0.0005 -0.0590 20362TIP3 OH217659 6.821 2.639 0.340 -0.0619 0.5391 -0.1960 20362TIP3 H117660 6.788 2.681 0.420 1.4365 1.8921 -0.2229 20362TIP3 H217661 6.913 2.619 0.360 0.3412 0.9128 -1.5705 20363TIP3 OH217662 0.386 1.762 3.106 0.1113 0.6238 -0.4187 20363TIP3 H117663 0.481 1.771 3.099 0.3132 0.3877 1.3696 20363TIP3 H217664 0.373 1.680 3.153 -0.8813 1.4212 0.7799 20364TIP3 OH217665 5.285 1.898 2.130 0.1665 -0.3539 0.1586 20364TIP3 H117666 5.360 1.954 2.110 -0.3220 0.2829 0.0600 20364TIP3 H217667 5.226 1.954 2.180 0.0345 -1.0375 0.7887 20365TIP3 OH217668 2.741 6.923 5.511 -0.0925 0.0933 0.1295 20365TIP3 H117669 2.677 6.964 5.453 -0.4672 -2.2192 -1.2617 20365TIP3 H217670 2.688 6.875 5.575 0.3158 2.6608 2.5709 20366TIP3 OH217671 2.686 11.188 3.588 -0.5625 -0.4911 -0.4464 20366TIP3 H117672 2.640 11.117 3.542 -0.8696 -1.1391 0.7972 20366TIP3 H217673 2.777 11.178 3.562 -0.7618 -0.6989 -1.0860 20367TIP3 OH217674 6.946 4.168 2.342 0.3116 0.1321 0.4125 20367TIP3 H117675 6.924 4.239 2.281 -0.3198 0.9947 1.5791 20367TIP3 H217676 7.039 4.152 2.328 0.3753 0.9284 -0.1496 20368TIP3 OH217677 8.302 10.643 1.162 -0.1457 0.2724 -0.6288 20368TIP3 H117678 8.336 10.728 1.136 0.5319 0.2756 0.2512 20368TIP3 H217679 8.207 10.651 1.152 -0.0345 0.8493 -1.3428 20369TIP3 OH217680 3.828 9.452 12.400 -0.2115 -0.1242 0.2015 20369TIP3 H117681 3.840 9.542 12.372 0.8395 -0.4493 -0.4372 20369TIP3 H217682 3.893 9.402 12.351 -0.3644 -1.1451 0.9934 20370TIP3 OH217683 2.086 0.632 0.133 0.2391 -0.1972 -0.1909 20370TIP3 H117684 2.119 0.543 0.148 1.2434 0.0744 -0.6892 20370TIP3 H217685 2.038 0.626 0.051 -2.0370 -0.8498 1.0928 20371TIP3 OH217686 7.127 3.300 13.343 -0.7135 -0.0665 0.3992 20371TIP3 H117687 7.187 3.230 13.367 -1.6732 -0.8264 0.6423 20371TIP3 H217688 7.173 3.349 13.274 -0.5275 -1.6882 -0.6707 20372TIP3 OH217689 2.405 3.391 1.154 -0.3733 -0.3546 0.0798 20372TIP3 H117690 2.456 3.414 1.232 -1.3304 -0.7368 0.8445 20372TIP3 H217691 2.449 3.313 1.120 1.1465 0.8523 -0.8563 20373TIP3 OH217692 0.366 6.972 10.387 -0.2086 -0.1835 -0.0722 20373TIP3 H117693 0.356 6.889 10.433 1.8806 -1.0039 -1.0096 20373TIP3 H217694 0.411 7.029 10.451 0.3176 -0.4754 -0.1802 20374TIP3 OH217695 6.261 7.947 0.723 -0.8169 -0.0175 -0.0610 20374TIP3 H117696 6.177 7.932 0.680 -1.1282 0.1829 0.4638 20374TIP3 H217697 6.307 7.863 0.716 -1.9915 -0.8594 1.6635 20375TIP3 OH217698 7.238 1.858 10.362 -0.0368 0.1424 -0.0719 20375TIP3 H117699 7.264 1.893 10.277 1.5444 -1.4976 -0.3099 20375TIP3 H217700 7.237 1.935 10.420 0.6070 1.0035 -1.1622 20376TIP3 OH217701 8.523 2.328 4.396 0.2916 0.4757 0.2177 20376TIP3 H117702 8.618 2.333 4.400 0.3079 0.0352 0.3512 20376TIP3 H217703 8.493 2.350 4.484 0.2559 0.8274 0.1227 20377TIP3 OH217704 0.202 5.423 10.706 0.1601 0.2708 -0.1493 20377TIP3 H117705 0.182 5.450 10.795 0.5487 0.8082 -0.2170 20377TIP3 H217706 0.201 5.327 10.709 0.3414 0.2841 0.4690 20378TIP3 OH217707 7.635 1.395 9.071 -0.2104 0.0794 0.5211 20378TIP3 H117708 7.569 1.419 9.005 3.4797 2.1258 -2.9151 20378TIP3 H217709 7.682 1.476 9.088 4.2249 -1.8815 -0.8969 20379TIP3 OH217710 5.266 0.011 1.460 0.0842 -0.4740 -0.0497 20379TIP3 H117711 5.357 -0.015 1.476 -0.1610 -1.8400 -0.7570 20379TIP3 H217712 5.260 0.098 1.499 1.4738 -0.6793 0.7252 20380TIP3 OH217713 5.983 11.414 2.459 0.2483 -0.5983 0.1970 20380TIP3 H117714 5.914 11.419 2.393 0.0892 -1.9149 0.2428 20380TIP3 H217715 6.005 11.505 2.477 -0.2443 -0.1988 -1.1039 20381TIP3 OH217716 1.645 6.472 4.289 -0.2495 0.4332 0.0790 20381TIP3 H117717 1.552 6.491 4.276 -0.1772 -0.2928 -1.8200 20381TIP3 H217718 1.649 6.429 4.375 -2.0778 -2.0006 -0.9406 20382TIP3 OH217719 8.551 4.513 1.938 -0.3133 -0.5620 -1.2333 20382TIP3 H117720 8.589 4.425 1.935 -2.2118 -1.5174 0.2676 20382TIP3 H217721 8.565 4.541 2.029 -0.2318 0.4533 -1.5549 20383TIP3 OH217722 11.190 5.849 13.095 -0.2597 -0.0038 -0.0068 20383TIP3 H117723 11.189 5.921 13.031 1.9462 0.2884 0.2185 20383TIP3 H217724 11.122 5.789 13.065 -1.2674 1.5267 -0.9444 20384TIP3 OH217725 8.401 5.098 0.334 0.5750 -0.0308 0.1920 20384TIP3 H117726 8.443 5.158 0.394 0.1145 0.6669 -0.1712 20384TIP3 H217727 8.448 5.015 0.345 1.2082 0.3928 0.6983 20385TIP3 OH217728 8.932 3.001 9.870 0.1305 0.0520 -0.0554 20385TIP3 H117729 8.999 3.032 9.932 -0.5038 0.2148 0.5540 20385TIP3 H217730 8.977 2.935 9.818 0.6891 -0.0517 0.5449 20386TIP3 OH217731 2.271 1.197 4.010 -0.3615 -0.4632 0.4608 20386TIP3 H117732 2.212 1.261 4.050 -0.8812 -0.4637 -0.2986 20386TIP3 H217733 2.319 1.245 3.944 0.1049 -0.5929 0.6970 20387TIP3 OH217734 5.325 1.030 9.210 0.2762 0.6602 0.2458 20387TIP3 H117735 5.358 0.985 9.133 -0.1401 -1.0223 1.0110 20387TIP3 H217736 5.403 1.051 9.261 0.3883 -2.2961 1.5023 20388TIP3 OH217737 11.566 7.543 1.591 0.3857 0.8336 -0.2056 20388TIP3 H117738 11.501 7.551 1.661 1.6653 1.4211 0.9835 20388TIP3 H217739 11.583 7.450 1.584 -2.0104 0.4507 -1.9563 20389TIP3 OH217740 5.033 4.176 1.212 -0.0445 0.2928 -0.1513 20389TIP3 H117741 5.026 4.081 1.202 -1.0443 -0.0359 2.7926 20389TIP3 H217742 4.943 4.204 1.231 0.5803 1.4811 1.1998 20390TIP3 OH217743 0.218 5.030 9.574 0.0490 0.6670 -0.1605 20390TIP3 H117744 0.239 4.973 9.501 0.9566 -0.9824 1.2954 20390TIP3 H217745 0.178 5.107 9.534 0.7219 -0.0556 -2.3807 20391TIP3 OH217746 10.232 5.394 2.047 0.2806 0.7608 -0.7347 20391TIP3 H117747 10.158 5.350 2.088 -0.2223 1.4000 -0.9295 20391TIP3 H217748 10.268 5.450 2.115 1.6319 -0.7576 -0.1410 20392TIP3 OH217749 2.714 4.323 13.520 -0.8094 -0.4454 0.3667 20392TIP3 H117750 2.689 4.356 13.433 -0.9344 -1.6174 -0.0604 20392TIP3 H217751 2.631 4.295 13.560 -0.6734 -0.5223 0.5992 20393TIP3 OH217752 8.820 6.779 1.267 0.5332 0.1664 -0.0500 20393TIP3 H117753 8.910 6.798 1.293 0.8232 -1.6395 0.3621 20393TIP3 H217754 8.771 6.775 1.349 0.3411 -0.1117 -0.1741 20394TIP3 OH217755 4.888 4.672 9.427 -0.5152 0.0962 1.1446 20394TIP3 H117756 4.957 4.658 9.363 -0.1455 1.5379 1.1909 20394TIP3 H217757 4.825 4.602 9.411 -1.5287 1.5713 -2.2439 20395TIP3 OH217758 8.683 11.595 3.940 0.1124 -0.2383 0.1497 20395TIP3 H117759 8.736 11.611 3.861 0.5849 -1.6226 0.1567 20395TIP3 H217760 8.635 11.676 3.953 2.1800 1.0668 0.1042 20396TIP3 OH217761 9.517 7.043 8.654 -0.3509 0.1732 -0.0925 20396TIP3 H117762 9.545 7.135 8.659 -1.3608 0.5103 -0.4144 20396TIP3 H217763 9.551 7.013 8.570 0.8585 -0.0627 0.4609 20397TIP3 OH217764 4.773 9.832 9.872 0.5018 -0.1501 0.0135 20397TIP3 H117765 4.869 9.831 9.877 0.4729 -0.8824 0.4455 20397TIP3 H217766 4.749 9.916 9.911 0.8829 -0.8030 1.7649 20398TIP3 OH217767 8.630 9.256 10.618 0.7063 -0.1998 0.0787 20398TIP3 H117768 8.640 9.179 10.562 -0.1293 -0.0668 -0.2658 20398TIP3 H217769 8.695 9.318 10.586 -2.0810 1.3114 -3.2283 20399TIP3 OH217770 11.424 4.482 4.338 -0.1013 -0.1716 0.3752 20399TIP3 H117771 11.358 4.546 4.312 -0.2305 -0.0506 0.9817 20399TIP3 H217772 11.442 4.433 4.259 -0.2672 0.3809 -0.0123 20400TIP3 OH217773 5.281 2.998 12.361 0.0155 0.3307 -0.2275 20400TIP3 H117774 5.189 3.025 12.372 0.4283 2.0245 -0.6693 20400TIP3 H217775 5.297 2.939 12.435 -1.4946 -0.2209 -0.2952 20401TIP3 OH217776 10.821 3.651 12.183 0.2525 0.2298 0.7378 20401TIP3 H117777 10.838 3.591 12.111 1.3205 2.0235 -0.6052 20401TIP3 H217778 10.864 3.612 12.259 2.6103 0.1971 -0.5424 20402TIP3 OH217779 5.071 10.206 0.441 0.7036 -0.2691 0.2729 20402TIP3 H117780 5.081 10.227 0.534 0.3033 1.5665 -0.0459 20402TIP3 H217781 5.055 10.291 0.399 -0.3719 -1.1933 -1.3155 20403TIP3 OH217782 4.732 1.738 10.876 -0.9648 0.7682 0.5627 20403TIP3 H117783 4.801 1.797 10.845 -0.2891 -0.4010 -0.1981 20403TIP3 H217784 4.745 1.657 10.828 -1.6452 -0.1590 1.8734 20404TIP3 OH217785 8.292 8.118 2.829 0.1640 0.3618 -0.1812 20404TIP3 H117786 8.235 8.186 2.864 -0.1542 0.4968 -0.9469 20404TIP3 H217787 8.280 8.044 2.888 -0.4027 0.5669 -0.0368 20405TIP3 OH217788 1.209 9.531 12.881 0.9142 0.1552 0.2919 20405TIP3 H117789 1.135 9.591 12.874 -0.4872 -1.6986 -2.0315 20405TIP3 H217790 1.173 9.451 12.919 1.8715 -0.5384 -0.2030 20406TIP3 OH217791 8.386 5.497 3.022 0.4958 -0.5237 0.1268 20406TIP3 H117792 8.456 5.555 2.992 3.7599 -4.2825 -0.3009 20406TIP3 H217793 8.400 5.489 3.117 -1.7331 1.3359 0.7256 20407TIP3 OH217794 11.264 3.792 0.753 -0.0651 -0.1726 0.1967 20407TIP3 H117795 11.263 3.778 0.658 1.3232 -0.5834 0.2221 20407TIP3 H217796 11.217 3.718 0.789 1.4115 -1.2880 -0.0674 20408TIP3 OH217797 6.849 4.043 0.904 0.2015 0.2138 -0.2510 20408TIP3 H117798 6.942 4.027 0.893 0.4520 1.4607 -0.0818 20408TIP3 H217799 6.807 3.964 0.869 1.3030 -0.2920 -0.4815 20409TIP3 OH217800 10.950 0.802 10.078 -0.3087 -0.1173 0.7652 20409TIP3 H117801 10.884 0.852 10.126 -1.4974 -1.3335 0.4540 20409TIP3 H217802 10.961 0.722 10.130 -1.9286 -1.6531 -1.1379 20410TIP3 OH217803 2.194 6.097 10.816 -0.3260 0.1648 -0.2873 20410TIP3 H117804 2.129 6.154 10.856 -1.9304 -1.3241 -0.6413 20410TIP3 H217805 2.236 6.052 10.890 -1.2051 -0.4082 -0.1223 20411TIP3 OH217806 2.181 2.352 13.050 0.2425 -0.2541 -0.8895 20411TIP3 H117807 2.129 2.418 13.095 0.7286 -0.5693 0.1424 20411TIP3 H217808 2.115 2.294 13.009 -0.1916 0.1476 -0.7599 20412TIP3 OH217809 2.355 5.486 10.082 -0.8003 -0.4217 -0.1016 20412TIP3 H117810 2.370 5.524 10.169 2.2512 -0.2300 -0.6136 20412TIP3 H217811 2.402 5.543 10.022 0.1014 -2.4819 -1.4495 20413TIP3 OH217812 1.861 3.625 12.766 0.8196 0.3737 0.2769 20413TIP3 H117813 1.849 3.567 12.841 0.5462 1.1278 0.8341 20413TIP3 H217814 1.807 3.702 12.786 -0.4348 -0.0257 -1.3915 20414TIP3 OH217815 4.585 2.713 0.498 -0.3776 0.1125 -0.0874 20414TIP3 H117816 4.664 2.709 0.444 -0.7317 -0.8704 -0.5550 20414TIP3 H217817 4.513 2.699 0.436 -0.9020 0.7672 0.3713 20415TIP3 OH217818 11.304 0.040 2.517 -0.3784 -0.5173 -0.1854 20415TIP3 H117819 11.222 0.002 2.546 -0.4187 0.7473 1.4877 20415TIP3 H217820 11.372 -0.014 2.558 -0.4341 1.4226 2.7073 20416TIP3 OH217821 1.762 11.567 2.717 -0.5799 -0.1373 -0.3792 20416TIP3 H117822 1.673 11.580 2.684 -0.0201 -0.2798 -2.0460 20416TIP3 H217823 1.758 11.485 2.766 -1.0945 -0.8617 -1.5937 20417TIP3 OH217824 9.295 1.750 3.642 0.5042 -0.7492 0.5220 20417TIP3 H117825 9.373 1.738 3.697 -0.3851 -1.3088 1.6966 20417TIP3 H217826 9.318 1.708 3.559 0.8650 -2.4088 1.4117 20418TIP3 OH217827 1.893 0.946 12.429 -0.5586 0.4882 0.3019 20418TIP3 H117828 1.830 1.004 12.386 -1.1799 -0.8247 -0.6409 20418TIP3 H217829 1.881 0.862 12.385 2.6251 0.4292 -0.7057 20419TIP3 OH217830 6.541 6.914 4.043 -0.0686 0.0158 -0.5233 20419TIP3 H117831 6.455 6.890 4.078 0.1897 1.6564 1.3761 20419TIP3 H217832 6.551 6.858 3.965 -2.4489 -0.8427 -0.3046 20420TIP3 OH217833 1.356 3.654 2.356 -0.4417 0.4540 0.6517 20420TIP3 H117834 1.284 3.652 2.420 -2.1526 0.0164 -1.1568 20420TIP3 H217835 1.409 3.729 2.381 -1.8104 1.0918 1.8003 20421TIP3 OH217836 7.331 4.086 3.870 -0.3294 0.0602 -0.2887 20421TIP3 H117837 7.345 4.083 3.965 1.7131 1.1685 -0.4829 20421TIP3 H217838 7.279 4.166 3.856 -0.3462 0.0767 -0.1307 20422TIP3 OH217839 4.779 7.868 1.731 -0.1686 1.1051 -0.6752 20422TIP3 H117840 4.704 7.815 1.704 -0.6315 1.0972 0.6050 20422TIP3 H217841 4.854 7.825 1.690 -0.3809 -1.2241 1.1598 20423TIP3 OH217842 8.485 3.414 3.862 0.0738 -0.2847 -0.0305 20423TIP3 H117843 8.486 3.366 3.945 -0.2008 0.9593 0.7275 20423TIP3 H217844 8.511 3.503 3.886 -0.9858 0.3383 -1.1050 20424TIP3 OH217845 6.298 5.198 11.354 -0.3931 0.0468 0.1714 20424TIP3 H117846 6.224 5.197 11.293 0.1950 2.5394 -0.7112 20424TIP3 H217847 6.303 5.289 11.384 1.1737 -0.4820 1.6551 20425TIP3 OH217848 5.073 6.641 -0.007 -0.2135 -0.1854 0.7795 20425TIP3 H117849 5.061 6.546 -0.010 2.1756 -0.6757 2.8762 20425TIP3 H217850 5.025 6.669 0.071 0.1750 0.1251 0.9092 20426TIP3 OH217851 7.369 5.898 0.542 0.0865 0.0114 -0.2160 20426TIP3 H117852 7.440 5.931 0.487 0.7633 -1.7348 -0.4632 20426TIP3 H217853 7.408 5.826 0.592 -1.1092 0.0590 0.8468 20427TIP3 OH217854 11.089 1.479 1.572 -0.0088 0.5651 0.6889 20427TIP3 H117855 11.133 1.395 1.555 -0.1774 0.4468 0.8399 20427TIP3 H217856 11.150 1.545 1.539 -0.0392 0.3659 0.2347 20428TIP3 OH217857 5.126 7.449 3.866 0.6220 0.3127 0.5271 20428TIP3 H117858 5.160 7.480 3.950 0.3670 -0.0331 0.7578 20428TIP3 H217859 5.112 7.530 3.815 0.3027 0.5601 0.9973 20429TIP3 OH217860 4.578 1.924 1.475 0.1225 0.5570 0.1393 20429TIP3 H117861 4.580 1.830 1.492 -2.3169 0.1541 -1.3837 20429TIP3 H217862 4.632 1.935 1.396 -2.9230 -0.3414 -2.2792 20430TIP3 OH217863 3.180 5.090 1.059 0.3104 0.1419 -0.3142 20430TIP3 H117864 3.142 5.175 1.080 -0.1701 -0.0436 -0.4291 20430TIP3 H217865 3.163 5.035 1.135 0.1964 0.0104 -0.4323 20431TIP3 OH217866 1.641 4.450 10.426 0.2707 -0.0790 -0.0548 20431TIP3 H117867 1.651 4.431 10.519 2.6229 0.3164 -0.1736 20431TIP3 H217868 1.668 4.369 10.382 -1.3760 -0.4618 -0.4249 20432TIP3 OH217869 4.305 10.443 13.361 -0.2107 -0.1239 0.0684 20432TIP3 H117870 4.237 10.416 13.422 0.1869 -2.2744 -0.3588 20432TIP3 H217871 4.341 10.361 13.326 2.7374 0.8894 0.4194 20433TIP3 OH217872 4.521 4.356 2.853 -0.1852 -0.2031 0.5676 20433TIP3 H117873 4.477 4.394 2.778 -0.0052 -0.5905 0.2668 20433TIP3 H217874 4.560 4.275 2.821 -0.8324 -0.8131 1.2824 20434TIP3 OH217875 7.542 3.966 0.798 -0.3928 0.3865 -0.2981 20434TIP3 H117876 7.545 4.055 0.764 -0.8294 0.1679 -0.9292 20434TIP3 H217877 7.526 3.911 0.721 0.2148 -0.2699 0.0319 20435TIP3 OH217878 5.107 9.297 0.995 -0.3464 0.3096 0.0356 20435TIP3 H117879 5.120 9.221 1.053 -1.1399 0.1297 -0.0122 20435TIP3 H217880 5.123 9.373 1.051 1.0710 0.1200 -0.0630 20436TIP3 OH217881 9.925 2.653 3.152 0.9704 0.2932 0.1135 20436TIP3 H117882 9.854 2.698 3.197 1.7103 0.8561 0.7521 20436TIP3 H217883 9.912 2.560 3.174 -0.1091 0.2609 -0.5789 20437TIP3 OH217884 7.080 6.524 1.110 0.1036 -0.5055 -0.2211 20437TIP3 H117885 7.018 6.477 1.165 0.5606 -0.2391 0.5336 20437TIP3 H217886 7.139 6.568 1.172 -0.8937 1.8758 -0.8308 20438TIP3 OH217887 6.048 7.627 9.881 0.7448 0.1107 -0.1047 20438TIP3 H117888 6.087 7.568 9.945 -0.5697 -1.8898 -1.0374 20438TIP3 H217889 5.968 7.659 9.923 1.5139 1.3811 0.4452 20439TIP3 OH217890 7.377 4.585 12.637 -0.0264 -0.0269 0.6841 20439TIP3 H117891 7.419 4.671 12.633 -0.7470 0.3345 0.7577 20439TIP3 H217892 7.446 4.526 12.670 0.4268 0.5415 0.7697 20440TIP3 OH217893 3.313 6.800 3.601 0.4189 -0.3155 0.0017 20440TIP3 H117894 3.400 6.794 3.561 1.0777 0.7359 1.2110 20440TIP3 H217895 3.253 6.776 3.530 1.4631 2.2070 -1.9229 20441TIP3 OH217896 9.850 6.779 3.343 0.2487 -0.4161 0.6011 20441TIP3 H117897 9.906 6.832 3.285 -1.4874 1.1311 0.2519 20441TIP3 H217898 9.892 6.785 3.429 0.4460 1.0406 0.4316 20442TIP3 OH217899 2.666 3.298 11.558 -0.1453 -0.2303 0.5056 20442TIP3 H117900 2.619 3.370 11.598 0.0999 -0.4187 1.1480 20442TIP3 H217901 2.746 3.337 11.523 -0.4698 -0.0248 -0.0054 20443TIP3 OH217902 2.571 10.905 2.365 -0.4669 -0.2563 -0.6175 20443TIP3 H117903 2.522 10.823 2.360 1.9416 -1.7256 -2.1856 20443TIP3 H217904 2.629 10.894 2.441 -2.2246 1.3921 1.1122 20444TIP3 OH217905 7.411 1.062 0.301 0.1784 -0.0931 0.6409 20444TIP3 H117906 7.459 1.079 0.382 1.0924 1.3465 -0.1532 20444TIP3 H217907 7.475 1.021 0.243 -0.6926 -1.8921 0.8738 20445TIP3 OH217908 6.747 3.348 3.812 -0.2192 0.0889 -0.5376 20445TIP3 H117909 6.763 3.286 3.740 -1.2103 -1.0401 0.1697 20445TIP3 H217910 6.824 3.339 3.868 0.6115 1.0574 -1.4840 20446TIP3 OH217911 5.663 11.419 1.080 -0.3294 1.2256 0.5656 20446TIP3 H117912 5.599 11.482 1.113 -1.7696 0.2615 -0.2518 20446TIP3 H217913 5.610 11.347 1.045 1.2305 -0.0008 0.5837 20447TIP3 OH217914 5.879 0.805 2.365 0.3327 0.0550 0.3643 20447TIP3 H117915 5.804 0.748 2.352 1.1442 -0.8020 -0.7105 20447TIP3 H217916 5.909 0.825 2.276 1.0727 0.8008 0.7712 20448TIP3 OH217917 5.661 1.227 11.527 0.3193 0.2802 -0.0627 20448TIP3 H117918 5.659 1.273 11.443 0.6608 1.1091 0.3668 20448TIP3 H217919 5.579 1.252 11.570 0.7039 0.8757 0.3557 20449TIP3 OH217920 11.070 2.684 13.284 -0.1280 0.2706 0.3951 20449TIP3 H117921 11.165 2.670 13.280 -0.0748 0.3813 1.1300 20449TIP3 H217922 11.037 2.605 13.326 -0.4966 -0.2627 -0.8454 20450TIP3 OH217923 11.509 7.842 1.491 0.1971 0.0777 0.4020 20450TIP3 H117924 11.457 7.833 1.411 -0.4025 -1.2053 0.9082 20450TIP3 H217925 11.544 7.755 1.507 -0.0147 0.2191 1.7474 20451TIP3 OH217926 0.262 4.479 2.781 0.4056 -0.2840 0.2410 20451TIP3 H117927 0.203 4.403 2.787 0.3516 -0.2257 0.4732 20451TIP3 H217928 0.206 4.550 2.750 0.5211 -0.4066 -0.2615 20452TIP3 OH217929 5.563 9.205 11.987 0.7038 -0.5035 -0.2394 20452TIP3 H117930 5.504 9.270 12.025 1.3331 0.6469 -1.1730 20452TIP3 H217931 5.651 9.240 12.002 1.2659 -2.4102 1.5507 20453TIP3 OH217932 4.431 4.095 13.372 -0.2536 0.5203 -0.8088 20453TIP3 H117933 4.471 4.156 13.434 0.1168 -0.6319 0.1361 20453TIP3 H217934 4.337 4.117 13.374 -0.0984 1.1843 -0.6323 20454TIP3 OH217935 1.683 1.212 3.197 0.3084 0.4322 0.8268 20454TIP3 H117936 1.738 1.236 3.123 -1.8841 -0.3251 -1.2044 20454TIP3 H217937 1.699 1.279 3.262 0.0145 3.0756 -1.6245 20455TIP3 OH217938 8.247 5.227 5.059 0.2136 0.3487 -0.5900 20455TIP3 H117939 8.181 5.295 5.046 -1.0490 -0.3534 1.6977 20455TIP3 H217940 8.266 5.195 4.971 -0.0609 2.7825 -1.6093 20456TIP3 OH217941 2.755 7.225 12.638 -0.0435 0.1609 -0.4695 20456TIP3 H117942 2.664 7.253 12.630 0.6339 3.7489 1.9517 20456TIP3 H217943 2.766 7.206 12.731 2.0933 1.9239 -0.2835 20457TIP3 OH217944 6.169 0.813 2.454 0.4554 -0.2154 -0.2705 20457TIP3 H117945 6.178 0.878 2.384 0.2990 1.0046 0.8254 20457TIP3 H217946 6.113 0.746 2.416 1.4646 -0.2660 -1.7886 20458TIP3 OH217947 3.482 3.382 0.615 0.3712 -0.0009 -0.0200 20458TIP3 H117948 3.488 3.473 0.587 -0.2131 0.8871 2.3930 20458TIP3 H217949 3.568 3.344 0.598 -0.0088 0.2871 -3.0652 20459TIP3 OH217950 0.465 11.242 12.051 -0.1870 0.5284 0.0051 20459TIP3 H117951 0.394 11.294 12.012 0.1329 1.1825 0.2909 20459TIP3 H217952 0.425 11.199 12.126 -0.4206 0.4510 -0.1616 20460TIP3 OH217953 6.744 7.440 12.805 0.0217 -0.3646 0.0447 20460TIP3 H117954 6.724 7.361 12.755 -0.5498 -0.4684 0.4241 20460TIP3 H217955 6.754 7.409 12.895 -1.5159 0.1565 0.4303 20461TIP3 OH217956 5.381 5.877 0.536 0.5823 0.1526 -0.4413 20461TIP3 H117957 5.356 5.967 0.514 2.1628 0.4595 -1.0544 20461TIP3 H217958 5.341 5.824 0.467 0.4587 0.4817 -0.6271 20462TIP3 OH217959 0.963 0.795 2.138 -0.2596 -0.1508 -0.2367 20462TIP3 H117960 1.035 0.777 2.078 -0.1130 -0.3181 -0.0111 20462TIP3 H217961 0.983 0.744 2.216 0.5361 1.5013 0.6924 20463TIP3 OH217962 4.812 0.936 12.317 0.4300 0.5264 0.5968 20463TIP3 H117963 4.754 0.954 12.244 0.1450 -1.9497 0.1299 20463TIP3 H217964 4.819 1.019 12.364 -3.4009 0.9892 0.6338 20464TIP3 OH217965 8.088 8.495 1.607 -0.3045 0.2539 -0.5911 20464TIP3 H117966 8.095 8.565 1.542 0.5967 0.7854 0.0706 20464TIP3 H217967 8.172 8.450 1.604 -0.7861 -0.6731 -0.8380 20465TIP3 OH217968 0.199 4.058 10.434 -0.8526 -0.0171 0.8616 20465TIP3 H117969 0.264 4.128 10.427 -1.3635 0.5074 1.3668 20465TIP3 H217970 0.156 4.073 10.517 -2.5211 0.4051 -0.0409 20466TIP3 OH217971 0.711 8.100 2.246 -0.1178 -0.6270 -0.1341 20466TIP3 H117972 0.713 8.012 2.282 1.0999 -0.7891 -0.5499 20466TIP3 H217973 0.730 8.089 2.153 0.0452 0.0684 -0.1921 20467TIP3 OH217974 6.867 9.618 13.543 -0.3759 0.0860 0.5013 20467TIP3 H117975 6.934 9.675 13.504 -0.7620 0.1282 -0.1116 20467TIP3 H217976 6.875 9.634 13.637 1.2441 -0.7655 0.5510 20468TIP3 OH217977 10.564 5.353 0.693 0.0009 -0.0692 0.0794 20468TIP3 H117978 10.517 5.429 0.657 -1.3728 -1.7021 -1.8109 20468TIP3 H217979 10.497 5.305 0.742 1.2352 0.6876 2.6694 20469TIP3 OH217980 4.785 8.282 9.723 -0.4577 0.5687 0.0304 20469TIP3 H117981 4.741 8.270 9.639 -0.6922 1.7709 -0.0339 20469TIP3 H217982 4.714 8.291 9.786 -0.2963 1.1044 0.1375 20470TIP3 OH217983 2.809 9.963 0.074 -0.1846 0.1136 -0.2689 20470TIP3 H117984 2.767 9.905 0.011 -0.4993 0.2376 -0.1740 20470TIP3 H217985 2.861 9.905 0.129 0.4689 0.0491 -0.9311 20471TIP3 OH217986 9.318 11.245 9.033 -0.1200 -0.2938 0.0143 20471TIP3 H117987 9.225 11.261 9.019 0.1821 1.0181 -0.5705 20471TIP3 H217988 9.334 11.274 9.122 -0.3424 -0.9155 0.2643 20472TIP3 OH217989 8.265 8.675 4.845 0.1033 -0.2068 0.1921 20472TIP3 H117990 8.298 8.731 4.916 2.3664 -0.3266 -0.6946 20472TIP3 H217991 8.343 8.633 4.809 -0.3628 2.3246 -4.5327 20473TIP3 OH217992 3.832 4.743 3.720 0.3217 0.1759 0.0539 20473TIP3 H117993 3.847 4.837 3.727 -1.0756 0.3594 0.7853 20473TIP3 H217994 3.919 4.705 3.735 1.0838 1.3493 -1.0990 20474TIP3 OH217995 6.699 8.350 0.622 0.6486 0.5228 0.3033 20474TIP3 H117996 6.727 8.366 0.712 0.8235 -0.6206 0.4717 20474TIP3 H217997 6.704 8.255 0.612 -1.1879 0.4499 -0.3231 20475TIP3 OH217998 10.623 1.275 4.434 1.0018 0.4225 -0.5500 20475TIP3 H117999 10.554 1.317 4.486 -0.1716 0.5239 -2.1092 20475TIP3 H218000 10.656 1.205 4.490 -0.6017 0.1674 0.1383 20476TIP3 OH218001 10.826 2.649 0.696 -0.0367 0.1807 -0.4500 20476TIP3 H118002 10.918 2.627 0.712 -0.5555 -1.8696 0.0366 20476TIP3 H218003 10.794 2.577 0.641 -1.2784 1.0196 -0.8459 20477TIP3 OH218004 11.329 1.227 11.352 0.5109 0.6763 -0.0593 20477TIP3 H118005 11.264 1.209 11.420 1.9397 -1.4840 0.8803 20477TIP3 H218006 11.310 1.163 11.283 -0.2196 2.0962 -1.2375 20478TIP3 OH218007 11.018 10.395 0.582 0.6092 -0.8380 -0.4770 20478TIP3 H118008 10.933 10.354 0.565 -0.4852 1.2109 -0.3145 20478TIP3 H218009 11.058 10.340 0.649 -0.8394 -1.5427 -0.1531 20479TIP3 OH218010 7.670 6.052 4.748 -0.2160 -0.2887 -0.1881 20479TIP3 H118011 7.626 6.127 4.789 -1.3529 -0.0909 -1.6955 20479TIP3 H218012 7.739 6.029 4.810 1.3334 3.1059 -0.3955 20480TIP3 OH218013 6.871 0.201 9.769 0.1360 0.2521 -0.7595 20480TIP3 H118014 6.904 0.284 9.735 1.1146 0.4051 0.5286 20480TIP3 H218015 6.877 0.208 9.864 -0.1257 -1.1536 -0.6075 20481TIP3 OH218016 0.672 1.942 4.030 0.3172 0.1843 -0.5497 20481TIP3 H118017 0.665 1.891 3.949 -0.2939 -0.0818 -0.3344 20481TIP3 H218018 0.616 2.018 4.015 -0.9396 -0.5664 0.1368 20482TIP3 OH218019 2.107 3.782 9.304 0.4021 -0.2813 0.2105 20482TIP3 H118020 2.076 3.785 9.394 -0.0775 0.3446 0.0294 20482TIP3 H218021 2.145 3.694 9.295 1.9273 0.2036 1.4954 20483TIP3 OH218022 5.176 8.442 9.182 0.1221 0.8533 0.2580 20483TIP3 H118023 5.113 8.497 9.227 1.5860 2.1300 0.8404 20483TIP3 H218024 5.190 8.485 9.097 0.7694 1.0109 0.4404 20484TIP3 OH218025 4.781 2.941 11.651 -0.1117 -0.0916 0.1702 20484TIP3 H118026 4.863 2.972 11.689 -0.9381 1.9946 0.3610 20484TIP3 H218027 4.805 2.912 11.563 0.7351 1.1890 -0.0476 20485TIP3 OH218028 8.540 2.050 8.531 0.1500 -0.4223 -0.3181 20485TIP3 H118029 8.613 2.100 8.495 -0.2397 0.4514 0.0740 20485TIP3 H218030 8.508 1.998 8.457 0.6371 -0.1897 -0.7032 20486TIP3 OH218031 1.837 5.756 11.336 0.1843 0.1686 -0.7124 20486TIP3 H118032 1.766 5.728 11.392 0.7757 1.5657 0.8114 20486TIP3 H218033 1.808 5.735 11.247 -0.9986 -1.6022 0.0454 20487TIP3 OH218034 0.756 4.556 12.348 -0.3568 0.5160 -0.6130 20487TIP3 H118035 0.759 4.474 12.299 -0.5168 0.1283 0.0250 20487TIP3 H218036 0.835 4.554 12.402 0.8969 1.8500 -2.2773 20488TIP3 OH218037 10.908 6.533 1.409 -0.4149 0.1470 -0.3179 20488TIP3 H118038 10.813 6.526 1.401 -0.7979 3.3147 0.1625 20488TIP3 H218039 10.933 6.460 1.465 -2.4988 -0.9416 -0.7040 20489TIP3 OH218040 10.658 4.643 11.643 0.3020 0.0806 -0.3031 20489TIP3 H118041 10.569 4.662 11.675 1.3407 0.6931 2.5016 20489TIP3 H218042 10.697 4.729 11.628 0.6027 -0.1820 -1.1156 20490TIP3 OH218043 8.474 0.277 0.532 0.1824 0.6052 -0.0142 20490TIP3 H118044 8.564 0.250 0.515 -0.1125 -0.3138 -0.1600 20490TIP3 H218045 8.424 0.241 0.459 -0.6133 -0.6748 1.1178 20491TIP3 OH218046 8.940 6.266 2.294 -0.3211 0.0745 -0.4100 20491TIP3 H118047 8.884 6.342 2.275 0.6438 1.3706 1.6381 20491TIP3 H218048 9.006 6.299 2.354 -0.1498 -2.5259 0.9607 20492TIP3 OH218049 10.609 4.015 8.362 0.1571 -0.5388 -0.3593 20492TIP3 H118050 10.630 4.090 8.417 -0.9821 0.7222 -1.5761 20492TIP3 H218051 10.642 4.039 8.276 -0.4054 -1.3587 -0.8122 20493TIP3 OH218052 11.084 3.262 13.350 -0.4687 0.2119 0.0637 20493TIP3 H118053 11.145 3.335 13.351 -0.0018 -0.1668 -0.4380 20493TIP3 H218054 11.001 3.301 13.322 -0.1350 0.4890 -0.5631 20494TIP3 OH218055 0.444 1.752 1.907 0.0428 0.2346 0.2579 20494TIP3 H118056 0.428 1.658 1.899 0.3926 0.1848 0.1296 20494TIP3 H218057 0.396 1.778 1.986 0.0615 -0.0785 0.3735 20495TIP3 OH218058 6.465 5.719 4.307 0.3925 -0.2408 -0.2528 20495TIP3 H118059 6.507 5.642 4.268 0.6369 -1.0774 1.5967 20495TIP3 H218060 6.386 5.684 4.349 -0.4298 0.8121 -0.8715 20496TIP3 OH218061 10.245 4.684 13.094 0.4519 0.3233 -0.8759 20496TIP3 H118062 10.210 4.626 13.027 -0.4337 0.3952 -0.4860 20496TIP3 H218063 10.323 4.638 13.126 -1.9909 -2.4159 1.7702 20497TIP3 OH218064 4.647 5.956 9.964 -0.3954 0.1341 0.1985 20497TIP3 H118065 4.637 6.050 9.950 3.0311 0.7452 0.7671 20497TIP3 H218066 4.652 5.919 9.876 -0.1417 0.7380 -0.0463 20498TIP3 OH218067 11.593 7.644 3.413 -0.3750 0.2762 -0.6386 20498TIP3 H118068 11.516 7.638 3.469 -0.1625 0.8163 -0.2731 20498TIP3 H218069 11.560 7.629 3.324 -0.8196 0.0335 -0.4350 20499TIP3 OH218070 7.072 3.098 12.915 1.0409 0.1339 -0.1192 20499TIP3 H118071 7.011 3.041 12.869 0.6751 0.1826 0.3022 20499TIP3 H218072 7.023 3.131 12.990 1.0804 1.4060 -0.6183 20500TIP3 OH218073 1.843 3.292 12.837 -0.0435 0.1617 0.0642 20500TIP3 H118074 1.937 3.312 12.838 -0.1205 0.5404 -0.0365 20500TIP3 H218075 1.802 3.369 12.877 -0.4273 0.6079 -1.1336 20501TIP3 OH218076 5.586 2.809 10.054 0.1203 0.3570 0.1518 20501TIP3 H118077 5.651 2.815 10.123 0.1400 -0.3594 0.2017 20501TIP3 H218078 5.623 2.746 9.991 -1.7314 -2.3471 1.5564 20502TIP3 OH218079 8.299 10.737 13.282 -0.0386 0.4502 0.3105 20502TIP3 H118080 8.301 10.832 13.273 -0.7436 0.3664 -1.1795 20502TIP3 H218081 8.242 10.721 13.357 1.0908 1.2125 1.3501 20503TIP3 OH218082 10.576 6.707 1.244 0.6842 -0.0100 -0.5302 20503TIP3 H118083 10.576 6.628 1.299 1.4677 -1.2632 -2.2483 20503TIP3 H218084 10.493 6.703 1.197 0.7894 0.1139 -0.7268 20504TIP3 OH218085 8.111 4.775 2.828 0.4742 -0.0236 -0.8979 20504TIP3 H118086 8.179 4.798 2.891 -0.2663 -1.0136 0.3145 20504TIP3 H218087 8.041 4.838 2.843 0.9017 0.6779 -1.7914 20505TIP3 OH218088 3.836 8.611 12.401 0.4395 -0.0974 0.1684 20505TIP3 H118089 3.779 8.605 12.324 0.2576 0.4331 0.2548 20505TIP3 H218090 3.803 8.687 12.448 -0.8031 -1.6154 1.8781 20506TIP3 OH218091 2.844 4.936 1.333 0.1276 0.2507 0.3708 20506TIP3 H118092 2.795 5.016 1.317 -2.1410 -1.0939 0.0993 20506TIP3 H218093 2.824 4.913 1.423 -2.3682 -1.8759 -0.5906 20507TIP3 OH218094 8.936 4.629 1.516 0.4925 0.1446 -0.1554 20507TIP3 H118095 8.845 4.618 1.490 0.5417 -2.2514 0.4740 20507TIP3 H218096 8.956 4.721 1.496 -1.8469 0.5529 -0.8716 20508TIP3 OH218097 10.758 7.755 9.366 0.9109 -0.4883 0.4257 20508TIP3 H118098 10.806 7.760 9.283 1.2230 -0.8852 0.5821 20508TIP3 H218099 10.680 7.704 9.344 1.7004 -1.8719 0.6912 20509TIP3 OH218100 0.097 11.615 0.327 0.3987 0.0682 -0.2534 20509TIP3 H118101 0.094 11.545 0.393 -0.6950 -2.2742 -2.6173 20509TIP3 H218102 0.064 11.692 0.374 3.1720 -0.4565 2.9179 20510TIP3 OH218103 0.066 5.926 1.416 -0.2192 0.0063 -0.3656 20510TIP3 H118104 0.122 5.869 1.469 -0.6022 -0.2897 -0.2778 20510TIP3 H218105 0.013 5.974 1.480 0.1848 0.5562 -0.4332 20511TIP3 OH218106 10.327 10.093 1.999 0.0572 -0.1476 -0.2442 20511TIP3 H118107 10.257 10.156 1.978 -1.7834 -2.0482 -0.0833 20511TIP3 H218108 10.336 10.040 1.919 -0.1346 -1.2129 0.4252 20512TIP3 OH218109 3.427 4.325 1.403 0.0924 -0.5693 0.1137 20512TIP3 H118110 3.377 4.399 1.437 -0.9555 -1.1105 -0.2188 20512TIP3 H218111 3.479 4.362 1.331 0.0847 -0.0281 0.3822 20513TIP3 OH218112 7.578 6.411 11.524 -0.2695 0.2161 -0.2213 20513TIP3 H118113 7.498 6.463 11.530 -0.2657 0.2444 -0.3986 20513TIP3 H218114 7.558 6.342 11.460 1.0831 2.5800 -3.4949 20514TIP3 OH218115 10.329 5.669 3.070 -0.6196 0.2316 0.2278 20514TIP3 H118116 10.248 5.618 3.069 -0.6120 0.0272 2.7963 20514TIP3 H218117 10.300 5.760 3.077 -0.6546 0.1945 0.6180 20515TIP3 OH218118 8.874 11.279 2.556 0.4977 -0.3460 -0.1822 20515TIP3 H118119 8.880 11.330 2.637 -0.1729 -1.5649 0.6620 20515TIP3 H218120 8.947 11.311 2.502 0.5174 0.9870 0.6003 20516TIP3 OH218121 5.808 3.480 0.803 0.1965 -0.0846 0.1131 20516TIP3 H118122 5.724 3.448 0.837 0.6391 0.3834 1.7319 20516TIP3 H218123 5.786 3.561 0.757 -0.3267 -0.3703 -0.1550 20517TIP3 OH218124 5.024 1.889 4.629 0.3672 0.1285 0.2855 20517TIP3 H118125 4.930 1.882 4.645 0.2876 0.2315 -0.1203 20517TIP3 H218126 5.048 1.976 4.661 -0.1493 1.1003 -1.8047 20518TIP3 OH218127 1.154 4.647 0.577 -0.3570 -0.0173 0.1648 20518TIP3 H118128 1.157 4.580 0.645 -1.5582 -1.0931 -0.7845 20518TIP3 H218129 1.067 4.686 0.585 0.1222 1.0382 0.3332 20519TIP3 OH218130 2.982 0.788 9.815 0.5889 -0.3076 0.6671 20519TIP3 H118131 2.915 0.720 9.823 -0.8781 1.0603 0.4121 20519TIP3 H218132 3.027 0.767 9.733 -0.7852 -0.1971 -0.1460 20520TIP3 OH218133 9.763 5.918 2.815 -0.0096 -0.1979 -0.4888 20520TIP3 H118134 9.766 6.000 2.865 -0.0385 0.6666 -1.8425 20520TIP3 H218135 9.688 5.871 2.851 -0.1306 0.4652 0.1694 20521TIP3 OH218136 5.425 5.811 4.554 0.6681 0.3568 0.7238 20521TIP3 H118137 5.443 5.872 4.483 1.5650 0.2868 0.8743 20521TIP3 H218138 5.330 5.799 4.553 0.7606 -0.7776 -1.4341 20522TIP3 OH218139 7.493 4.727 2.125 0.0179 -0.1005 -0.3766 20522TIP3 H118140 7.501 4.722 2.029 -0.0922 -1.1137 -0.3403 20522TIP3 H218141 7.554 4.797 2.150 -0.3847 0.5844 -1.2336 20523TIP3 OH218142 2.445 9.943 9.525 0.1565 0.3302 0.3335 20523TIP3 H118143 2.517 9.885 9.547 1.3112 1.1717 -1.0939 20523TIP3 H218144 2.467 9.978 9.439 -2.8121 -0.7413 -1.0160 20524TIP3 OH218145 9.115 7.612 0.144 -0.3802 0.2415 0.0091 20524TIP3 H118146 9.182 7.664 0.188 -1.3880 0.4838 1.3082 20524TIP3 H218147 9.143 7.610 0.053 -0.1811 2.8766 -0.0703 20525TIP3 OH218148 2.246 9.304 3.132 -0.3230 0.1174 -0.0779 20525TIP3 H118149 2.311 9.266 3.191 -0.5412 0.3371 0.3082 20525TIP3 H218150 2.276 9.279 3.045 1.3186 1.7665 -0.0632 20526TIP3 OH218151 2.474 7.036 4.407 0.8307 -0.4507 0.1636 20526TIP3 H118152 2.423 7.114 4.425 0.8588 -0.8644 2.3187 20526TIP3 H218153 2.555 7.068 4.367 -0.5752 0.2859 -2.2972 20527TIP3 OH218154 8.945 9.076 10.568 1.2092 0.3336 -0.3225 20527TIP3 H118155 8.975 9.139 10.634 -1.5533 2.6042 -1.0515 20527TIP3 H218156 8.959 9.121 10.484 -1.0530 0.1595 -0.8471 20528TIP3 OH218157 4.261 9.346 1.662 -0.0483 -0.5708 -0.5753 20528TIP3 H118158 4.234 9.399 1.736 -0.6261 -0.7633 -0.6424 20528TIP3 H218159 4.193 9.279 1.653 -0.5822 0.1217 -1.9698 20529TIP3 OH218160 9.823 4.640 12.043 -0.1525 -0.3415 -0.3021 20529TIP3 H118161 9.836 4.735 12.044 0.3701 -0.4127 0.9798 20529TIP3 H218162 9.892 4.606 11.987 1.3546 -0.1613 1.3502 20530TIP3 OH218163 0.129 11.376 10.769 0.2985 -0.2830 -0.1038 20530TIP3 H118164 0.083 11.442 10.822 0.1026 -0.5789 0.1027 20530TIP3 H218165 0.062 11.310 10.751 1.1278 -1.8490 2.0701 20531TIP3 OH218166 7.139 2.873 0.118 -0.0089 -0.2239 0.2963 20531TIP3 H118167 7.220 2.863 0.168 -0.6776 1.2680 1.7983 20531TIP3 H218168 7.158 2.942 0.055 0.0576 -0.2757 0.2593 20532TIP3 OH218169 2.201 4.298 12.736 -0.0171 0.0947 -0.6190 20532TIP3 H118170 2.238 4.335 12.656 0.7436 1.6182 0.4015 20532TIP3 H218171 2.115 4.340 12.745 -1.2187 -1.9009 -1.8762 20533TIP3 OH218172 6.196 0.819 4.176 -0.1900 0.0232 0.2735 20533TIP3 H118173 6.117 0.773 4.204 0.2203 -1.3216 -0.6695 20533TIP3 H218174 6.165 0.883 4.112 -0.3811 -1.7790 -1.5467 20534TIP3 OH218175 3.900 5.080 13.365 0.2662 -0.3145 0.2501 20534TIP3 H118176 3.949 5.014 13.414 2.0560 -0.0080 -1.0399 20534TIP3 H218177 3.909 5.055 13.273 1.1736 1.7850 -0.2986 20535TIP3 OH218178 8.171 6.897 12.984 0.0678 -0.7679 -0.1758 20535TIP3 H118179 8.105 6.948 12.937 0.6683 0.5171 0.3179 20535TIP3 H218180 8.147 6.905 13.076 0.3203 -1.1622 -0.0731 20536TIP3 OH218181 11.066 8.030 9.148 -0.1779 0.0994 -0.1132 20536TIP3 H118182 11.093 8.072 9.066 1.5209 -0.9171 -0.1141 20536TIP3 H218183 10.976 8.059 9.160 0.4899 2.7294 -0.7424 20537TIP3 OH218184 5.673 6.841 1.369 1.1549 -0.0945 0.3148 20537TIP3 H118185 5.581 6.817 1.354 1.7130 -1.1703 -1.8624 20537TIP3 H218186 5.704 6.777 1.433 0.1732 0.9082 1.8577 20538TIP3 OH218187 1.078 9.391 0.017 -0.3644 0.4965 -0.2146 20538TIP3 H118188 1.173 9.387 0.009 -0.2974 0.3058 0.5538 20538TIP3 H218189 1.061 9.469 0.070 -0.5418 -0.2022 0.7965 20539TIP3 OH218190 9.155 4.896 4.202 -0.2778 0.2173 0.2343 20539TIP3 H118191 9.067 4.887 4.237 -0.2462 -0.6818 0.1000 20539TIP3 H218192 9.154 4.979 4.155 -0.8422 0.5504 0.8256 20540TIP3 OH218193 1.072 5.689 11.220 0.3832 -0.1376 -0.1784 20540TIP3 H118194 1.003 5.725 11.275 1.5122 -1.4800 2.3255 20540TIP3 H218195 1.027 5.648 11.147 -1.2803 1.0170 0.1641 20541TIP3 OH218196 6.180 4.530 3.365 -0.0585 0.1171 -0.0196 20541TIP3 H118197 6.146 4.618 3.347 0.9569 1.0659 2.2429 20541TIP3 H218198 6.107 4.484 3.404 0.0557 0.8113 1.0664 20542TIP3 OH218199 5.102 7.857 3.515 -0.2889 0.4953 -0.0155 20542TIP3 H118200 5.065 7.850 3.428 -1.8624 1.2029 0.5664 20542TIP3 H218201 5.133 7.947 3.521 -0.5094 0.5540 0.2767 20543TIP3 OH218202 0.046 5.847 2.010 -0.2606 -0.3525 -0.3457 20543TIP3 H118203 0.073 5.763 1.973 0.5595 -1.3313 2.2035 20543TIP3 H218204 0.087 5.913 1.955 0.9416 -1.6876 -1.0979 20544TIP3 OH218205 0.048 2.350 12.501 0.4892 0.4380 -0.0714 20544TIP3 H118206 0.103 2.286 12.456 0.1224 -0.5704 0.8788 20544TIP3 H218207 -0.042 2.321 12.483 0.3369 -0.0611 1.3855 20545TIP3 OH218208 11.184 8.124 11.283 0.3772 0.3828 -0.4359 20545TIP3 H118209 11.222 8.092 11.365 -0.4521 0.6323 0.0555 20545TIP3 H218210 11.092 8.139 11.303 -0.2433 -1.1549 -1.8653 20546TIP3 OH218211 3.966 4.101 1.006 -0.0327 -0.1750 -0.2344 20546TIP3 H118212 3.947 4.159 1.080 2.3549 1.7674 -1.0268 20546TIP3 H218213 3.938 4.014 1.037 0.0638 0.6876 2.6262 20547TIP3 OH218214 7.049 2.335 3.148 0.4841 0.0365 0.3444 20547TIP3 H118215 7.068 2.429 3.138 -0.5154 0.2263 0.1220 20547TIP3 H218216 7.121 2.302 3.203 2.0840 0.4694 -1.3785 20548TIP3 OH218217 3.378 3.959 1.710 0.0288 -0.1741 -0.3707 20548TIP3 H118218 3.434 4.024 1.668 0.8413 -0.8201 -0.3190 20548TIP3 H218219 3.424 3.936 1.791 -0.4850 -0.4560 -0.1519 20549TIP3 OH218220 9.308 3.425 9.407 1.1821 0.3072 0.2838 20549TIP3 H118221 9.353 3.490 9.352 1.6005 1.1542 1.5845 20549TIP3 H218222 9.219 3.422 9.372 1.2587 1.3223 -0.0244 20550TIP3 OH218223 0.363 4.973 3.480 0.2366 0.1584 0.1231 20550TIP3 H118224 0.303 5.040 3.513 0.4054 -0.3171 1.4829 20550TIP3 H218225 0.396 4.930 3.559 2.4684 0.4749 -0.5630 20551TIP3 OH218226 7.415 6.802 11.730 0.0663 -0.6332 -0.0285 20551TIP3 H118227 7.345 6.848 11.776 0.8761 -0.6558 1.2981 20551TIP3 H218228 7.419 6.843 11.644 -0.1914 0.8117 0.6165 20552TIP3 OH218229 2.377 7.344 3.551 -0.3812 0.8445 0.4550 20552TIP3 H118230 2.294 7.304 3.577 -1.3860 1.7097 -1.2062 20552TIP3 H218231 2.368 7.436 3.577 -0.5829 1.2692 -1.0223 20553TIP3 OH218232 2.955 8.586 2.059 0.1482 0.5105 -0.5087 20553TIP3 H118233 2.904 8.510 2.087 0.0546 -0.3730 -2.8512 20553TIP3 H218234 2.891 8.647 2.022 0.5115 0.3694 -1.4151 20554TIP3 OH218235 5.870 5.395 10.571 -0.1533 -0.3461 -0.2593 20554TIP3 H118236 5.928 5.380 10.646 -0.2044 -1.3720 -0.4130 20554TIP3 H218237 5.834 5.482 10.586 -0.7681 -0.8362 1.3237 20555TIP3 OH218238 8.303 3.832 1.859 -0.1593 0.0016 0.5936 20555TIP3 H118239 8.366 3.770 1.823 -1.1455 -0.1309 -1.0273 20555TIP3 H218240 8.350 3.877 1.929 0.7119 -2.2720 1.5630 20556TIP3 OH218241 9.336 4.557 8.800 0.1033 0.7043 0.5043 20556TIP3 H118242 9.262 4.576 8.742 0.6843 -0.1742 -0.5529 20556TIP3 H218243 9.309 4.592 8.885 -1.9975 -0.5553 0.4201 20557TIP3 OH218244 9.800 0.092 1.616 -0.3512 -0.4039 -0.9623 20557TIP3 H118245 9.820 0.006 1.653 -0.1088 0.6599 1.6280 20557TIP3 H218246 9.706 0.103 1.630 -0.2116 0.1146 -0.3703 20558TIP3 OH218247 6.173 1.310 3.003 -0.8688 0.0626 0.1382 20558TIP3 H118248 6.146 1.281 3.090 -0.8041 -0.1468 0.0877 20558TIP3 H218249 6.149 1.403 3.001 -0.6595 0.1240 0.4616 20559TIP3 OH218250 0.910 4.945 4.082 0.1402 -0.1653 0.1121 20559TIP3 H118251 0.993 4.930 4.127 1.3624 -0.2264 -2.0190 20559TIP3 H218252 0.847 4.890 4.128 2.0287 -2.9065 -0.3533 20560TIP3 OH218253 5.120 4.276 2.950 0.3660 0.4363 0.1175 20560TIP3 H118254 5.195 4.224 2.921 0.2274 0.0721 0.3953 20560TIP3 H218255 5.106 4.249 3.041 -0.5338 -0.0189 -0.1470 20561TIP3 OH218256 7.089 4.729 1.269 -0.6304 0.0902 0.1451 20561TIP3 H118257 7.153 4.744 1.200 -1.1785 -3.1556 -1.2887 20561TIP3 H218258 7.141 4.721 1.349 0.6089 -0.7089 -0.6969 20562TIP3 OH218259 10.305 2.982 1.144 -0.0180 0.4417 0.0917 20562TIP3 H118260 10.276 2.917 1.207 0.5328 0.4571 0.3674 20562TIP3 H218261 10.232 2.991 1.083 0.9057 -2.5699 -1.6590 20563TIP3 OH218262 3.505 0.410 1.823 0.6357 -0.4182 -0.2717 20563TIP3 H118263 3.515 0.427 1.916 -3.2293 1.9954 -0.0935 20563TIP3 H218264 3.563 0.474 1.781 -0.4332 1.1357 0.5335 20564TIP3 OH218265 2.523 7.902 9.336 -0.3314 -0.4599 -0.3683 20564TIP3 H118266 2.442 7.875 9.293 -0.8809 -0.6732 0.7656 20564TIP3 H218267 2.591 7.852 9.292 -0.8913 -0.7839 -0.8835 20565TIP3 OH218268 8.541 2.150 2.756 -0.3113 0.4972 0.1806 20565TIP3 H118269 8.574 2.107 2.835 -0.3488 -0.4926 -0.3231 20565TIP3 H218270 8.603 2.221 2.740 1.4436 -1.1032 -0.5456 20566TIP3 OH218271 5.547 11.177 11.058 -0.5976 0.0436 0.2666 20566TIP3 H118272 5.627 11.211 11.098 -0.4467 -1.4847 1.3722 20566TIP3 H218273 5.495 11.145 11.132 -1.4256 -0.6292 -0.5764 20567TIP3 OH218274 5.908 8.325 12.529 0.1667 -0.1165 0.0200 20567TIP3 H118275 5.915 8.267 12.453 -1.5183 -0.4412 0.0664 20567TIP3 H218276 5.892 8.412 12.490 0.3782 -0.0905 -0.0112 20568TIP3 OH218277 1.191 10.148 9.500 0.5503 -0.0162 -0.5132 20568TIP3 H118278 1.282 10.155 9.530 0.7140 -2.1658 -0.3821 20568TIP3 H218279 1.198 10.145 9.405 0.4395 1.5408 -0.6008 20569TIP3 OH218280 3.564 4.224 3.002 -0.1332 0.2406 -0.8595 20569TIP3 H118281 3.478 4.185 2.985 0.2195 -2.6995 2.8293 20569TIP3 H218282 3.546 4.298 3.060 -0.2500 0.0463 -0.6449 20570TIP3 OH218283 6.679 5.811 4.027 0.2999 0.2157 -0.4397 20570TIP3 H118284 6.665 5.717 4.013 -0.5130 0.1421 0.6617 20570TIP3 H218285 6.741 5.837 3.959 1.2224 -1.3027 -0.2315 20571TIP3 OH218286 7.355 4.364 2.840 -0.0246 -0.1428 -0.2313 20571TIP3 H118287 7.447 4.389 2.853 -0.1513 0.3270 -0.2441 20571TIP3 H218288 7.334 4.392 2.751 -0.0479 -0.6754 -0.4016 20572TIP3 OH218289 5.495 3.804 8.848 0.3628 -0.1265 -0.2979 20572TIP3 H118290 5.487 3.874 8.784 1.8401 -0.0519 -0.4367 20572TIP3 H218291 5.443 3.834 8.923 -0.7881 0.1099 -1.1680 20573TIP3 OH218292 6.314 7.590 1.872 0.3294 0.6216 -0.1366 20573TIP3 H118293 6.340 7.615 1.783 0.3495 -1.5504 -0.8010 20573TIP3 H218294 6.240 7.532 1.859 0.0327 0.6551 1.3275 20574TIP3 OH218295 6.893 8.478 13.558 -0.1160 -0.0109 0.5690 20574TIP3 H118296 6.948 8.548 13.523 -0.3670 0.4554 1.0828 20574TIP3 H218297 6.818 8.474 13.499 1.4087 -2.1221 -1.4504 20575TIP3 OH218298 9.316 3.281 0.650 0.0671 -0.1651 -0.2821 20575TIP3 H118299 9.227 3.312 0.630 -0.1501 -0.9268 -0.5548 20575TIP3 H218300 9.371 3.320 0.583 0.1201 1.1391 0.4844 20576TIP3 OH218301 3.329 2.742 2.862 0.5382 -0.5594 -1.2213 20576TIP3 H118302 3.249 2.781 2.828 -0.9289 -0.4023 2.0167 20576TIP3 H218303 3.399 2.779 2.807 -1.3978 1.0081 -2.7818 20577TIP3 OH218304 7.690 2.470 9.605 0.1267 0.4173 -0.2061 20577TIP3 H118305 7.668 2.389 9.559 -0.3278 0.5995 -0.3054 20577TIP3 H218306 7.688 2.538 9.537 -0.3086 0.6464 0.0359 20578TIP3 OH218307 6.895 5.030 3.317 -0.1749 0.2848 -0.3746 20578TIP3 H118308 6.949 4.969 3.267 1.3219 0.2566 1.1673 20578TIP3 H218309 6.885 5.106 3.260 0.9478 0.0147 -0.9583 20579TIP3 OH218310 9.466 2.987 12.564 -0.1303 -0.5305 0.0370 20579TIP3 H118311 9.384 2.951 12.596 -0.0830 -0.6886 -0.0201 20579TIP3 H218312 9.471 3.074 12.604 -0.2944 -0.5445 0.0890 20580TIP3 OH218313 4.363 2.511 0.653 0.7637 -0.1131 -0.4868 20580TIP3 H118314 4.451 2.479 0.674 -0.0419 -2.2445 -0.1062 20580TIP3 H218315 4.351 2.490 0.560 0.2151 -1.0692 -0.2230 20581TIP3 OH218316 9.902 0.697 10.160 -0.1457 0.0902 -0.3378 20581TIP3 H118317 9.982 0.651 10.136 -0.6420 -1.9643 1.5587 20581TIP3 H218318 9.850 0.697 10.080 1.3674 0.6607 -1.3521 20582TIP3 OH218319 0.566 9.063 4.868 -0.3749 -0.1183 0.6004 20582TIP3 H118320 0.479 9.030 4.847 0.4345 -1.5057 -0.8305 20582TIP3 H218321 0.573 9.056 4.963 -1.5177 -0.7834 0.6467 20583TIP3 OH218322 10.042 10.420 2.507 -0.3271 0.8020 -0.5501 20583TIP3 H118323 10.041 10.430 2.412 0.2830 -0.0412 -0.6598 20583TIP3 H218324 10.134 10.431 2.531 -0.6493 2.3749 0.1275 20584TIP3 OH218325 9.741 4.686 12.448 -0.1221 0.0568 -0.1857 20584TIP3 H118326 9.768 4.604 12.406 -0.5607 0.6300 -1.6681 20584TIP3 H218327 9.674 4.660 12.511 0.1765 -0.7893 -0.2094 20585TIP3 OH218328 6.400 5.413 9.631 0.4101 -0.2315 -0.1440 20585TIP3 H118329 6.456 5.340 9.654 -0.4987 -1.1500 -0.7553 20585TIP3 H218330 6.456 5.490 9.638 1.5712 -1.0565 -0.1760 20586TIP3 OH218331 2.278 2.071 1.669 -0.7886 0.5854 -0.6345 20586TIP3 H118332 2.345 2.107 1.610 -0.2134 0.1281 -0.2755 20586TIP3 H218333 2.297 2.110 1.754 0.2257 -0.9799 -0.0969 20587TIP3 OH218334 3.907 3.251 12.722 -0.1440 -0.4940 0.0449 20587TIP3 H118335 3.836 3.201 12.761 -0.1956 -0.7264 -0.3412 20587TIP3 H218336 3.891 3.247 12.627 -0.3462 0.5471 0.0217 20588TIP3 OH218337 9.827 0.216 2.632 0.3281 -0.5501 0.0189 20588TIP3 H118338 9.765 0.148 2.605 -0.4347 1.0244 -2.5978 20588TIP3 H218339 9.903 0.168 2.666 -1.8104 -2.5675 2.3552 20589TIP3 OH218340 5.462 2.224 11.670 -0.2337 -0.2224 0.2735 20589TIP3 H118341 5.425 2.210 11.583 -0.2798 0.0206 0.2528 20589TIP3 H218342 5.406 2.291 11.709 0.3137 0.3134 0.1615 20590TIP3 OH218343 8.834 9.583 12.683 0.1230 0.5411 -0.1886 20590TIP3 H118344 8.793 9.660 12.644 0.6370 1.2662 0.6910 20590TIP3 H218345 8.821 9.593 12.777 -0.9204 -1.0871 -0.1129 20591TIP3 OH218346 7.399 3.325 1.850 -0.1318 -0.3755 0.1235 20591TIP3 H118347 7.452 3.378 1.909 -0.7163 0.5965 -0.2113 20591TIP3 H218348 7.333 3.285 1.906 -0.0197 -0.3199 0.2944 20592TIP3 OH218349 0.174 4.448 12.454 0.9987 -0.5486 0.4019 20592TIP3 H118350 0.256 4.424 12.410 1.7940 1.3504 0.7621 20592TIP3 H218351 0.163 4.541 12.434 -0.4689 -0.5019 1.3436 20593TIP3 OH218352 1.672 10.801 13.315 -0.4444 0.9387 -0.2344 20593TIP3 H118353 1.595 10.811 13.259 -0.1149 -0.1962 -0.9194 20593TIP3 H218354 1.636 10.774 13.400 -0.7863 0.1966 -0.6116 20594TIP3 OH218355 9.912 5.577 8.688 0.1937 0.1402 0.2804 20594TIP3 H118356 9.979 5.564 8.755 2.3029 1.4131 -1.4345 20594TIP3 H218357 9.900 5.672 8.684 -2.5341 -0.0866 1.2128 20595TIP3 OH218358 0.180 2.360 4.848 -0.3374 -0.3846 -0.4590 20595TIP3 H118359 0.212 2.446 4.875 0.3671 -0.3969 -1.2273 20595TIP3 H218360 0.256 2.303 4.852 -1.3133 -1.6580 2.6313 20596TIP3 OH218361 10.735 4.039 2.558 -0.2534 -0.0740 0.1350 20596TIP3 H118362 10.740 3.987 2.477 2.1111 3.0456 -1.9965 20596TIP3 H218363 10.652 4.086 2.551 1.2044 2.4745 -2.2960 20597TIP3 OH218364 6.187 9.461 13.068 0.2578 -0.5447 -0.0913 20597TIP3 H118365 6.111 9.501 13.025 0.4561 1.5598 1.3432 20597TIP3 H218366 6.233 9.535 13.109 0.3678 -2.2867 3.2756 20598TIP3 OH218367 7.658 8.599 0.064 0.0990 -0.0277 -0.3677 20598TIP3 H118368 7.654 8.626 0.156 -1.8534 0.4697 -0.5580 20598TIP3 H218369 7.580 8.545 0.052 -0.5876 1.2770 -2.1379 20599TIP3 OH218370 1.160 8.211 11.705 0.2404 -0.4449 -0.0828 20599TIP3 H118371 1.148 8.120 11.676 -1.1880 0.2635 -1.9210 20599TIP3 H218372 1.080 8.231 11.753 -0.0062 0.1974 -0.7466 20600TIP3 OH218373 6.649 5.780 1.185 0.1759 -0.5051 0.3551 20600TIP3 H118374 6.733 5.747 1.155 0.3593 1.9142 -2.2173 20600TIP3 H218375 6.664 5.810 1.275 1.8006 -0.9593 0.2468 20601TIP3 OH218376 7.843 1.930 10.270 0.0079 0.3173 0.5618 20601TIP3 H118377 7.803 1.843 10.266 -1.7589 1.0709 0.6778 20601TIP3 H218378 7.769 1.990 10.258 1.2289 1.7984 0.1924 20602TIP3 OH218379 3.092 8.709 11.775 0.2594 -0.7754 0.7207 20602TIP3 H118380 3.021 8.648 11.757 -0.1376 -0.5721 1.5155 20602TIP3 H218381 3.052 8.776 11.831 0.5168 0.5549 -0.6246 20603TIP3 OH218382 10.425 1.446 8.475 0.6348 0.3758 0.2756 20603TIP3 H118383 10.334 1.420 8.463 1.0324 -2.2667 2.0558 20603TIP3 H218384 10.474 1.385 8.420 1.3844 0.8808 0.3752 20604TIP3 OH218385 5.743 2.071 2.459 -0.2124 -0.7426 0.7583 20604TIP3 H118386 5.692 2.081 2.379 1.1240 1.3238 0.0894 20604TIP3 H218387 5.695 2.006 2.510 -2.2961 -0.4888 -0.7508 20605TIP3 OH218388 5.003 0.368 1.743 -0.0149 -0.6663 0.0112 20605TIP3 H118389 5.031 0.459 1.738 -2.1452 -0.0225 -0.9984 20605TIP3 H218390 4.942 0.365 1.817 -0.5904 -1.0927 -0.4720 20606TIP3 OH218391 4.284 7.802 1.931 -0.0597 0.2249 0.1607 20606TIP3 H118392 4.264 7.839 2.017 -0.1995 -1.5258 0.9203 20606TIP3 H218393 4.308 7.878 1.877 0.9307 1.2723 1.9767 20607TIP3 OH218394 5.737 1.380 3.023 0.5586 0.0007 0.1917 20607TIP3 H118395 5.667 1.367 3.087 0.0035 1.9201 0.0454 20607TIP3 H218396 5.761 1.473 3.033 -1.0433 1.0295 -3.7816 20608TIP3 OH218397 5.667 9.140 0.890 -0.2756 -0.2017 0.9758 20608TIP3 H118398 5.693 9.084 0.964 2.0912 -0.8170 -0.2140 20608TIP3 H218399 5.620 9.081 0.831 -1.0140 -0.0213 1.3714 20609TIP3 OH218400 8.451 0.764 3.050 0.0568 0.1344 -0.2638 20609TIP3 H118401 8.365 0.749 3.088 0.0593 0.0106 -0.3069 20609TIP3 H218402 8.434 0.821 2.975 -0.0661 -0.4082 -0.6503 20610TIP3 OH218403 6.156 2.232 12.795 0.0297 0.5396 0.4391 20610TIP3 H118404 6.175 2.313 12.749 -0.2090 -0.2440 -1.1405 20610TIP3 H218405 6.226 2.172 12.767 -1.5722 -0.7354 -1.0791 20611TIP3 OH218406 1.066 1.197 9.346 -0.2859 -0.3428 0.1877 20611TIP3 H118407 0.988 1.241 9.380 -0.2627 1.4960 -1.9051 20611TIP3 H218408 1.131 1.205 9.416 -1.0570 0.8347 0.7986 20612TIP3 OH218409 0.360 6.548 13.337 -0.0870 -0.6039 -0.2310 20612TIP3 H118410 0.428 6.560 13.271 0.5187 -1.4980 0.2224 20612TIP3 H218411 0.403 6.502 13.409 -0.8783 -0.1379 0.5681 20613TIP3 OH218412 1.572 9.635 11.316 -0.6646 -0.0191 0.0595 20613TIP3 H118413 1.667 9.637 11.316 -0.5970 -1.3676 1.5060 20613TIP3 H218414 1.546 9.690 11.389 -1.1931 2.8169 -2.0691 20614TIP3 OH218415 2.701 3.169 11.058 -0.5168 0.0454 0.5599 20614TIP3 H118416 2.676 3.261 11.051 -0.6693 -0.1246 -1.6136 20614TIP3 H218417 2.796 3.169 11.048 -0.5440 -0.0622 0.3113 20615TIP3 OH218418 1.898 4.280 8.880 -0.1630 0.5999 0.1577 20615TIP3 H118419 1.952 4.339 8.933 -1.2193 -0.1855 2.1991 20615TIP3 H218420 1.949 4.266 8.800 1.7643 1.3791 1.1970 20616TIP3 OH218421 9.426 9.579 4.285 0.3680 0.5795 -0.2732 20616TIP3 H118422 9.470 9.650 4.238 -0.7988 0.7897 -1.0886 20616TIP3 H218423 9.482 9.562 4.361 1.4766 1.2985 -0.9062 20617TIP3 OH218424 10.031 1.292 3.883 -0.0941 -0.8862 0.3693 20617TIP3 H118425 9.978 1.371 3.892 0.2574 -0.3917 -1.4158 20617TIP3 H218426 9.990 1.245 3.810 0.5573 -1.6369 0.4810 20618TIP3 OH218427 5.908 1.514 12.724 -0.0148 -0.0537 0.1739 20618TIP3 H118428 5.923 1.429 12.766 1.7351 0.4403 0.6315 20618TIP3 H218429 5.893 1.575 12.797 0.3974 0.3328 -0.0618 20619TIP3 OH218430 4.575 4.154 3.213 -0.0556 -0.5502 -0.1793 20619TIP3 H118431 4.666 4.156 3.184 -0.5474 0.5684 -1.8066 20619TIP3 H218432 4.579 4.170 3.307 1.3718 1.0608 -0.4710 20620TIP3 OH218433 7.310 4.299 10.565 -0.5119 0.3309 0.1091 20620TIP3 H118434 7.329 4.387 10.597 -2.3627 1.6288 -2.0977 20620TIP3 H218435 7.375 4.284 10.497 -0.3656 0.0813 0.3009 20621TIP3 OH218436 1.582 4.902 3.893 -0.4409 0.3960 -0.3041 20621TIP3 H118437 1.671 4.938 3.890 0.5678 -1.9939 -1.0664 20621TIP3 H218438 1.556 4.894 3.801 0.5549 -3.3351 -0.4124 20622TIP3 OH218439 10.684 4.414 12.597 0.2572 0.0327 -0.2754 20622TIP3 H118440 10.635 4.367 12.531 -0.3866 0.3579 -0.0397 20622TIP3 H218441 10.618 4.443 12.660 0.4763 2.1801 -0.9708 20623TIP3 OH218442 1.533 9.415 0.770 -0.0947 -0.0176 0.4096 20623TIP3 H118443 1.460 9.353 0.778 2.3906 -3.1145 1.1052 20623TIP3 H218444 1.572 9.396 0.685 0.0351 1.5182 0.0973 20624TIP3 OH218445 8.620 5.107 2.640 -0.4941 -0.0915 0.6467 20624TIP3 H118446 8.552 5.134 2.702 -1.0333 0.5520 -0.2002 20624TIP3 H218447 8.686 5.177 2.644 -1.4605 0.9772 -0.8892 20625TIP3 OH218448 5.304 9.309 10.589 0.4221 -0.4327 -0.2064 20625TIP3 H118449 5.265 9.348 10.511 -0.8764 -1.1544 0.0560 20625TIP3 H218450 5.274 9.365 10.661 0.6437 -0.4530 -0.0972 20626TIP3 OH218451 10.120 3.373 8.318 0.1514 -0.6562 0.0738 20626TIP3 H118452 10.040 3.346 8.272 0.4002 -1.4089 0.0796 20626TIP3 H218453 10.136 3.462 8.287 -1.6246 0.1817 1.3177 20627TIP3 OH218454 5.597 8.663 2.300 0.3350 0.6260 0.0724 20627TIP3 H118455 5.561 8.589 2.350 -0.6719 0.6222 -0.6164 20627TIP3 H218456 5.579 8.739 2.355 1.0118 0.4102 0.6026 20628TIP3 OH218457 8.982 1.416 1.855 0.7148 -0.0572 -0.5075 20628TIP3 H118458 8.979 1.444 1.946 0.8480 -0.7255 -0.2916 20628TIP3 H218459 9.038 1.338 1.855 0.5300 -0.1995 -1.1199 20629TIP3 OH218460 8.269 2.946 2.178 0.1592 -0.3074 -0.5222 20629TIP3 H118461 8.360 2.941 2.149 0.0340 -0.9450 -0.8199 20629TIP3 H218462 8.272 2.927 2.272 0.3540 -0.1263 -0.4920 20630TIP3 OH218463 11.504 7.305 3.526 0.0057 -0.3865 0.6648 20630TIP3 H118464 11.473 7.378 3.579 -3.6033 0.1331 -1.7795 20630TIP3 H218465 11.560 7.345 3.459 -1.9048 0.2567 -0.6223 20631TIP3 OH218466 2.089 5.762 3.114 0.4388 -0.1553 -0.0433 20631TIP3 H118467 2.084 5.834 3.178 0.8830 -1.6896 1.8083 20631TIP3 H218468 2.154 5.792 3.050 -1.1529 2.0964 -0.7602 20632TIP3 OH218469 0.269 1.334 9.827 1.4517 -0.7026 -0.3440 20632TIP3 H118470 0.233 1.420 9.803 -0.3672 -0.3103 3.2184 20632TIP3 H218471 0.360 1.353 9.849 0.7057 0.7539 1.8726 20633TIP3 OH218472 10.711 8.437 0.761 0.4734 -0.5108 0.5288 20633TIP3 H118473 10.756 8.506 0.811 0.7227 -0.6381 0.4797 20633TIP3 H218474 10.703 8.364 0.822 2.5848 -1.4261 -0.1842 20634TIP3 OH218475 4.105 11.620 4.137 -0.0937 -0.6037 0.0598 20634TIP3 H118476 4.190 11.595 4.102 1.1766 2.8251 0.3933 20634TIP3 H218477 4.109 11.594 4.229 0.6379 -0.4098 0.0871 20635TIP3 OH218478 0.657 8.651 1.449 -0.3725 -0.6733 0.2484 20635TIP3 H118479 0.581 8.614 1.403 0.9295 -2.0212 -0.9197 20635TIP3 H218480 0.710 8.575 1.473 0.5412 0.2265 1.2323 20636TIP3 OH218481 8.513 3.708 4.695 -0.0203 -0.4314 -0.1120 20636TIP3 H118482 8.443 3.667 4.645 -0.5895 -1.4768 1.4343 20636TIP3 H218483 8.577 3.638 4.710 0.7283 0.1697 -0.3793 20637TIP3 OH218484 10.649 9.736 10.645 -0.7447 -0.2849 -0.2290 20637TIP3 H118485 10.729 9.780 10.616 -0.7157 -0.6075 -0.6429 20637TIP3 H218486 10.610 9.702 10.565 0.7465 -3.6063 0.2805 20638TIP3 OH218487 7.744 3.533 10.278 0.3304 0.2592 0.1278 20638TIP3 H118488 7.664 3.525 10.226 -0.6970 2.9103 1.1288 20638TIP3 H218489 7.718 3.506 10.366 -0.0087 2.7461 0.8485 20639TIP3 OH218490 4.200 2.315 4.682 0.1114 0.0419 -0.2514 20639TIP3 H118491 4.142 2.287 4.753 -0.2176 -1.3844 -1.0346 20639TIP3 H218492 4.274 2.254 4.686 0.9919 1.0910 -0.0229 20640TIP3 OH218493 6.569 9.697 11.665 0.2964 1.0079 0.0979 20640TIP3 H118494 6.665 9.690 11.660 0.2793 0.8046 0.0791 20640TIP3 H218495 6.553 9.726 11.755 0.3524 0.6403 0.2273 20641TIP3 OH218496 4.637 4.999 11.720 -0.3453 0.0412 0.2145 20641TIP3 H118497 4.607 5.085 11.691 0.0739 -0.0812 -0.5944 20641TIP3 H218498 4.568 4.939 11.692 0.7240 -0.2861 -1.9344 20642TIP3 OH218499 8.286 0.354 11.034 0.0316 0.1295 0.9698 20642TIP3 H118500 8.193 0.334 11.046 -0.2052 0.4807 -0.1505 20642TIP3 H218501 8.312 0.399 11.114 -1.6151 2.9734 0.0607 20643TIP3 OH218502 9.663 10.503 13.194 -0.1335 0.5910 -0.3648 20643TIP3 H118503 9.664 10.594 13.223 -0.2982 1.1781 -2.0976 20643TIP3 H218504 9.744 10.492 13.144 -1.8860 0.9867 -3.5026 20644TIP3 OH218505 9.419 9.451 0.507 0.5032 -0.0544 -0.0924 20644TIP3 H118506 9.479 9.465 0.433 1.3223 0.6178 0.6704 20644TIP3 H218507 9.368 9.375 0.482 1.2734 -0.2861 -1.0361 20645TIP3 OH218508 7.716 5.423 10.750 -0.1354 0.0982 -0.2264 20645TIP3 H118509 7.643 5.409 10.690 -0.5195 0.4849 0.1475 20645TIP3 H218510 7.756 5.336 10.760 -1.4381 -0.4226 0.7199 20646TIP3 OH218511 11.297 7.380 0.440 0.3535 0.4435 0.6411 20646TIP3 H118512 11.340 7.465 0.430 -0.1484 0.6125 -0.2346 20646TIP3 H218513 11.236 7.392 0.512 2.3602 -0.0712 2.5491 20647TIP3 OH218514 0.092 6.415 11.301 0.2388 -0.1804 0.2135 20647TIP3 H118515 0.115 6.445 11.389 1.4935 2.8357 -0.9727 20647TIP3 H218516 0.027 6.479 11.271 1.9517 0.6519 -2.0001 20648TIP3 OH218517 7.199 3.953 0.015 -0.1085 -0.5952 0.5478 20648TIP3 H118518 7.246 3.979 0.094 1.5890 -0.1837 -0.5461 20648TIP3 H218519 7.214 3.858 0.009 1.0338 -0.3975 -0.0385 20649TIP3 OH218520 8.917 1.204 3.099 0.1308 0.2573 -0.2633 20649TIP3 H118521 8.831 1.224 3.062 0.3786 1.6516 -0.1606 20649TIP3 H218522 8.902 1.203 3.194 0.2787 0.8041 -0.2321 20650TIP3 OH218523 2.225 5.388 1.955 -0.0708 -0.0995 -0.3425 20650TIP3 H118524 2.253 5.346 2.036 1.3482 0.1983 -0.6478 20650TIP3 H218525 2.218 5.481 1.978 2.5064 0.3484 -1.0231 20651TIP3 OH218526 6.834 0.037 11.444 -0.0515 -0.0696 0.1582 20651TIP3 H118527 6.811 0.028 11.352 0.2124 0.3181 0.0513 20651TIP3 H218528 6.862 -0.050 11.471 -2.0392 -0.6728 0.4168 20652TIP3 OH218529 7.915 4.575 9.759 0.7482 -0.5500 0.0792 20652TIP3 H118530 7.841 4.514 9.767 -1.0955 1.4661 -0.5760 20652TIP3 H218531 7.918 4.597 9.666 1.7309 -0.0605 0.2149 20653TIP3 OH218532 4.512 7.803 1.673 0.1399 -0.0561 0.0721 20653TIP3 H118533 4.467 7.730 1.714 0.5706 0.1267 0.9080 20653TIP3 H218534 4.444 7.852 1.627 -0.5030 0.1491 1.2098 20654TIP3 OH218535 0.454 4.054 12.512 -0.4977 0.1573 -0.7454 20654TIP3 H118536 0.482 3.964 12.524 1.1747 0.9019 1.5581 20654TIP3 H218537 0.397 4.072 12.586 -0.0312 1.2740 -0.6325 20655TIP3 OH218538 10.406 6.953 1.837 0.4277 0.2467 0.5174 20655TIP3 H118539 10.398 6.903 1.918 0.3048 -0.2116 0.2318 20655TIP3 H218540 10.414 6.886 1.769 -3.2724 0.4632 -0.3149 20656TIP3 OH218541 5.467 9.499 12.123 0.0717 -0.0186 0.5802 20656TIP3 H118542 5.372 9.486 12.126 0.0891 -0.2981 0.0440 20656TIP3 H218543 5.491 9.520 12.213 -0.7896 2.1509 0.3622 20657TIP3 OH218544 0.908 9.157 12.515 0.5245 0.1917 -0.4853 20657TIP3 H118545 0.818 9.127 12.510 0.0154 1.3290 1.0971 20657TIP3 H218546 0.917 9.219 12.443 -0.0765 0.3181 -0.4564 20658TIP3 OH218547 9.100 10.649 2.462 0.4798 -0.4638 0.2076 20658TIP3 H118548 9.030 10.641 2.397 1.3306 0.8174 -0.9139 20658TIP3 H218549 9.066 10.713 2.525 0.4422 -0.1812 -0.0928 20659TIP3 OH218550 3.711 4.330 3.477 -0.0835 -0.2575 -0.4075 20659TIP3 H118551 3.662 4.359 3.555 1.5274 1.2388 0.1253 20659TIP3 H218552 3.680 4.388 3.407 -0.0780 -0.2399 -0.3954 20660TIP3 OH218553 9.721 5.111 1.604 -0.4316 -0.6458 -0.0900 20660TIP3 H118554 9.706 5.056 1.527 2.4509 -1.8503 0.0700 20660TIP3 H218555 9.778 5.182 1.572 2.1516 -2.0334 1.0798 20661TIP3 OH218556 1.119 0.676 11.718 0.3137 0.6683 -0.1189 20661TIP3 H118557 1.098 0.599 11.666 -0.8922 0.2458 0.9517 20661TIP3 H218558 1.158 0.737 11.655 2.9015 -1.3834 -0.6908 20662TIP3 OH218559 1.893 6.712 3.724 0.4924 0.0764 0.0630 20662TIP3 H118560 1.909 6.776 3.654 1.1775 -0.6783 -0.4934 20662TIP3 H218561 1.809 6.671 3.700 -0.1066 0.9608 0.5905 20663TIP3 OH218562 11.017 6.658 12.441 0.0712 -0.0884 0.6806 20663TIP3 H118563 10.950 6.675 12.507 1.6394 0.7873 2.1210 20663TIP3 H218564 11.030 6.563 12.445 -0.3817 -0.1390 1.0997 20664TIP3 OH218565 6.673 3.561 2.281 0.0904 0.4294 0.6790 20664TIP3 H118566 6.578 3.557 2.278 -0.1249 2.4671 2.5448 20664TIP3 H218567 6.699 3.486 2.334 -0.5454 0.4251 0.9919 20665TIP3 OH218568 5.710 1.527 9.503 -0.4390 0.6240 -0.6427 20665TIP3 H118569 5.616 1.530 9.516 -0.3731 0.5328 -0.1259 20665TIP3 H218570 5.735 1.617 9.483 -0.6069 0.6845 -0.5769 20666TIP3 OH218571 3.725 6.501 3.293 0.1723 0.1083 0.0375 20666TIP3 H118572 3.643 6.548 3.281 0.5063 1.3631 2.0513 20666TIP3 H218573 3.793 6.563 3.266 0.5894 0.7367 2.2514 20667TIP3 OH218574 1.363 0.626 4.790 0.1299 -0.0142 0.0125 20667TIP3 H118575 1.426 0.616 4.719 0.6787 -1.6682 0.6743 20667TIP3 H218576 1.330 0.715 4.781 1.4751 0.3921 -1.2351 20668TIP3 OH218577 2.926 2.526 10.965 -0.4268 -0.0490 -0.5162 20668TIP3 H118578 2.884 2.445 10.937 1.1648 -0.7372 -1.0773 20668TIP3 H218579 2.989 2.545 10.895 -0.2352 1.2594 -0.0143 20669TIP3 OH218580 4.245 10.236 4.992 0.2300 0.0829 -0.4470 20669TIP3 H118581 4.228 10.300 5.061 0.5947 -0.0203 -0.2580 20669TIP3 H218582 4.215 10.279 4.911 2.0119 1.1995 -0.5768 20670TIP3 OH218583 9.058 4.195 0.043 0.4498 0.2739 0.0922 20670TIP3 H118584 8.973 4.227 0.013 -0.3673 -2.9256 -1.4769 20670TIP3 H218585 9.122 4.251 -0.000 -0.8523 0.3209 -1.8958 20671TIP3 OH218586 8.241 5.603 2.428 -0.0532 0.1553 -0.6210 20671TIP3 H118587 8.323 5.557 2.407 -0.3334 -0.4285 -0.4630 20671TIP3 H218588 8.269 5.677 2.482 0.2454 -1.0076 0.9126 20672TIP3 OH218589 4.483 5.931 3.036 -0.0956 -0.4186 -0.3988 20672TIP3 H118590 4.437 5.873 3.097 1.1947 -1.8612 -0.7305 20672TIP3 H218591 4.519 6.000 3.091 -1.3554 -0.0930 0.0527 20673TIP3 OH218592 5.695 5.704 5.145 0.4700 0.0908 0.5199 20673TIP3 H118593 5.658 5.696 5.057 1.0808 0.0785 0.2606 20673TIP3 H218594 5.633 5.657 5.201 -0.0335 0.2798 0.1314 20674TIP3 OH218595 4.039 1.399 1.661 0.5708 -0.1266 -0.4905 20674TIP3 H118596 4.130 1.424 1.676 0.9498 -2.2841 1.4373 20674TIP3 H218597 4.031 1.313 1.703 -2.4199 0.0912 -0.4216 20675TIP3 OH218598 8.685 9.154 3.334 -0.1895 -0.2362 -0.4723 20675TIP3 H118599 8.730 9.133 3.252 -0.8046 -0.2314 -0.8144 20675TIP3 H218600 8.600 9.111 3.326 -1.0168 1.3592 -0.6724 20676TIP3 OH218601 7.690 1.529 2.875 -0.4581 0.5750 -0.5733 20676TIP3 H118602 7.750 1.510 2.947 0.9252 0.0707 -1.7807 20676TIP3 H218603 7.603 1.532 2.915 0.2685 0.4326 1.1081 20677TIP3 OH218604 8.451 5.913 4.439 -0.9285 0.3349 -0.2029 20677TIP3 H118605 8.429 5.914 4.532 -2.1848 -1.9548 -0.3938 20677TIP3 H218606 8.542 5.882 4.436 -0.6394 1.1092 0.2717 20678TIP3 OH218607 8.384 2.297 2.941 0.0213 -0.0135 -0.4918 20678TIP3 H118608 8.420 2.269 2.856 1.3690 1.4326 -0.4519 20678TIP3 H218609 8.438 2.253 3.006 1.3015 1.5202 -0.4340 20679TIP3 OH218610 4.999 9.196 13.583 0.2787 0.6463 -0.0390 20679TIP3 H118611 4.982 9.269 13.523 -0.6411 -2.2178 -3.6346 20679TIP3 H218612 4.923 9.195 13.641 -0.5983 1.5008 -1.1162 20680TIP3 OH218613 4.762 3.449 3.807 -0.5435 0.4215 -0.1706 20680TIP3 H118614 4.698 3.464 3.738 -0.4320 1.1031 -0.1368 20680TIP3 H218615 4.837 3.504 3.782 0.0856 -0.4632 -0.2845 20681TIP3 OH218616 7.244 10.154 4.090 0.3293 0.1180 0.3267 20681TIP3 H118617 7.338 10.151 4.106 0.5234 -2.5400 -0.8419 20681TIP3 H218618 7.236 10.176 3.997 -0.2584 0.9711 0.5632 20682TIP3 OH218619 4.583 5.750 1.671 -0.1184 -0.8471 -0.2003 20682TIP3 H118620 4.651 5.750 1.739 -0.1158 0.0749 -0.1900 20682TIP3 H218621 4.505 5.718 1.716 -0.2492 0.2512 0.4020 20683TIP3 OH218622 1.415 5.235 0.827 0.3352 -0.4332 0.4798 20683TIP3 H118623 1.349 5.186 0.777 0.0376 0.9567 -0.5411 20683TIP3 H218624 1.388 5.224 0.918 0.6431 -2.6628 0.3706 20684TIP3 OH218625 8.094 7.811 12.437 0.6624 0.5083 0.0548 20684TIP3 H118626 8.107 7.903 12.462 0.1748 0.5247 0.2592 20684TIP3 H218627 8.172 7.767 12.471 1.5863 1.0596 -1.2705 20685TIP3 OH218628 11.382 6.144 1.019 -0.3154 0.5250 -0.4407 20685TIP3 H118629 11.329 6.194 1.081 -0.3210 1.2683 -1.0328 20685TIP3 H218630 11.462 6.123 1.068 -0.9262 -0.1664 0.2864 20686TIP3 OH218631 6.180 3.443 0.274 -0.0699 0.1965 -0.5045 20686TIP3 H118632 6.249 3.444 0.207 0.8189 0.2189 0.3884 20686TIP3 H218633 6.115 3.505 0.242 1.4374 1.9933 -0.2465 20687TIP3 OH218634 7.885 0.694 12.264 -0.0560 -0.1768 0.1061 20687TIP3 H118635 7.882 0.784 12.295 2.3282 0.2409 -0.7032 20687TIP3 H218636 7.941 0.697 12.186 0.5073 -2.4316 0.3555 20688TIP3 OH218637 10.976 4.686 9.243 -0.0205 0.1455 -0.3196 20688TIP3 H118638 10.903 4.649 9.193 0.4011 -2.7260 0.9517 20688TIP3 H218639 11.024 4.609 9.275 1.7509 1.8923 1.5137 20689TIP3 OH218640 8.530 2.822 0.850 0.4313 -0.5350 0.0689 20689TIP3 H118641 8.525 2.884 0.923 -1.0634 -1.3955 0.7429 20689TIP3 H218642 8.485 2.744 0.882 1.4515 -1.6371 -1.1012 20690TIP3 OH218643 8.044 7.356 12.899 0.0071 -0.3601 -0.1701 20690TIP3 H118644 8.023 7.318 12.985 -1.6907 2.1612 0.6408 20690TIP3 H218645 8.109 7.423 12.919 -1.0430 0.8410 -0.6705 20691TIP3 OH218646 2.295 9.907 8.604 0.4947 -0.4012 -0.5539 20691TIP3 H118647 2.306 10.001 8.593 -0.5899 -0.2976 -0.9303 20691TIP3 H218648 2.305 9.893 8.698 -2.2611 0.5761 -0.0188 20692TIP3 OH218649 10.503 1.900 3.799 0.5330 0.7725 -0.2079 20692TIP3 H118650 10.481 1.989 3.773 1.0004 0.8612 -0.3245 20692TIP3 H218651 10.420 1.852 3.797 -0.5545 2.0913 3.7703 20693TIP3 OH218652 0.726 4.961 2.384 0.3847 -0.3384 0.0855 20693TIP3 H118653 0.778 5.027 2.337 -1.1568 -0.2798 -1.6585 20693TIP3 H218654 0.737 4.881 2.333 -1.2256 -0.3122 -0.3691 20694TIP3 OH218655 11.596 0.727 11.730 0.1103 0.4762 0.2753 20694TIP3 H118656 11.584 0.804 11.674 -1.7240 0.5490 0.7281 20694TIP3 H218657 11.635 0.761 11.810 -1.0842 1.0051 0.6374 20695TIP3 OH218658 4.446 3.490 12.639 -0.3530 -0.1340 -0.5217 20695TIP3 H118659 4.382 3.562 12.644 -2.9987 -2.4090 1.9362 20695TIP3 H218660 4.433 3.454 12.551 -1.3533 0.4043 -0.6244 20696TIP3 OH218661 3.977 7.268 2.407 0.1003 -0.6005 0.3360 20696TIP3 H118662 3.980 7.320 2.487 -0.4734 0.0560 -0.0496 20696TIP3 H218663 4.067 7.241 2.391 1.1529 3.2138 -1.3299 20697TIP3 OH218664 10.825 4.139 1.374 0.1562 0.3347 -0.1822 20697TIP3 H118665 10.916 4.141 1.345 0.5441 0.0133 0.9651 20697TIP3 H218666 10.830 4.120 1.468 -1.1272 -0.7277 -0.3043 20698TIP3 OH218667 7.183 1.073 0.958 0.0014 0.4840 0.1715 20698TIP3 H118668 7.265 1.108 0.993 -0.1425 0.7530 0.2421 20698TIP3 H218669 7.173 1.117 0.874 0.3301 -0.1378 -0.1940 20699TIP3 OH218670 2.946 9.094 1.542 -0.1114 -0.2257 0.2784 20699TIP3 H118671 2.995 9.169 1.509 0.0397 -0.5612 -0.2755 20699TIP3 H218672 3.004 9.053 1.606 -0.1197 0.0172 0.4430 20700TIP3 OH218673 5.457 3.243 12.200 -0.0839 -0.6029 0.3888 20700TIP3 H118674 5.542 3.287 12.210 0.2816 -1.3418 0.6252 20700TIP3 H218675 5.479 3.150 12.191 -0.9084 -0.9257 1.4413 20701TIP3 OH218676 8.906 7.582 10.112 0.2973 -0.2703 0.3298 20701TIP3 H118677 8.894 7.641 10.186 -2.2830 -0.8502 0.4704 20701TIP3 H218678 8.819 7.578 10.071 1.0549 -1.9268 -1.2137 20702TIP3 OH218679 9.968 4.328 3.375 -0.2912 -0.3893 0.1678 20702TIP3 H118680 10.046 4.285 3.340 0.4495 -0.2959 1.6310 20702TIP3 H218681 9.898 4.264 3.364 -0.0578 -0.4302 -1.2757 20703TIP3 OH218682 4.029 7.322 1.123 -0.5378 0.1015 -0.0703 20703TIP3 H118683 4.047 7.336 1.030 -0.6113 -0.8953 -0.2458 20703TIP3 H218684 3.935 7.306 1.128 -0.3927 -0.7989 0.0364 20704TIP3 OH218685 7.946 5.617 0.460 0.3981 -0.3446 0.1401 20704TIP3 H118686 7.904 5.695 0.423 0.0849 -0.2674 0.6384 20704TIP3 H218687 8.032 5.614 0.419 -0.3031 -0.8351 -1.3494 20705TIP3 OH218688 2.431 0.210 0.842 -0.1434 0.3066 0.0991 20705TIP3 H118689 2.358 0.174 0.892 0.7886 -1.6000 0.1719 20705TIP3 H218690 2.396 0.290 0.802 -2.0152 -0.1391 0.7489 20706TIP3 OH218691 11.360 5.680 11.601 0.1467 -0.1615 0.3852 20706TIP3 H118692 11.306 5.652 11.675 -1.1473 -0.2462 -0.5556 20706TIP3 H218693 11.409 5.755 11.634 -1.2645 0.5218 0.9986 20707TIP3 OH218694 2.284 2.165 13.600 -0.3459 0.0406 0.1959 20707TIP3 H118695 2.325 2.080 13.615 3.5550 1.2829 -2.0856 20707TIP3 H218696 2.231 2.153 13.521 1.7516 0.0777 -1.2808 20708TIP3 OH218697 0.401 6.675 10.690 0.1220 0.0066 0.0597 20708TIP3 H118698 0.463 6.662 10.618 -0.0546 -1.1456 0.1023 20708TIP3 H218699 0.318 6.695 10.647 0.4739 1.4492 0.0005 20709TIP3 OH218700 5.774 3.298 2.078 0.3671 -0.0420 0.6535 20709TIP3 H118701 5.841 3.233 2.100 -0.3672 -1.6441 -1.5312 20709TIP3 H218702 5.696 3.268 2.125 0.2735 -0.1945 0.4000 20710TIP3 OH218703 4.311 6.753 11.226 -0.0696 0.2741 -0.3057 20710TIP3 H118704 4.357 6.836 11.211 1.5091 -0.4443 0.3856 20710TIP3 H218705 4.354 6.714 11.302 -0.8868 -1.1106 -0.5103 20711TIP3 OH218706 6.659 7.666 8.462 0.1608 0.4134 0.4355 20711TIP3 H118707 6.666 7.590 8.404 -1.1620 0.7246 -0.1775 20711TIP3 H218708 6.737 7.662 8.517 1.1916 -0.2063 -1.0050 20712TIP3 OH218709 0.101 0.114 12.729 0.0733 -0.0331 0.4547 20712TIP3 H118710 0.040 0.041 12.722 0.1905 -0.0435 -0.6620 20712TIP3 H218711 0.049 0.185 12.768 0.3421 -1.0953 2.9158 20713TIP3 OH218712 4.024 8.435 10.538 0.3140 -0.4660 -0.4174 20713TIP3 H118713 3.948 8.472 10.494 0.2083 -1.3847 -1.0225 20713TIP3 H218714 4.089 8.505 10.537 0.4943 -0.6146 -2.4912 20714TIP3 OH218715 2.346 7.213 13.218 -0.2065 0.2838 -0.0871 20714TIP3 H118716 2.415 7.236 13.156 1.1297 0.1346 1.2825 20714TIP3 H218717 2.319 7.297 13.256 1.6723 0.1028 1.8270 20715TIP3 OH218718 11.195 1.419 3.070 0.3030 -0.3732 0.3596 20715TIP3 H118719 11.274 1.377 3.038 -0.3305 -1.6892 0.4579 20715TIP3 H218720 11.126 1.390 3.010 -0.1097 0.8367 0.2078 20716TIP3 OH218721 7.647 6.483 10.581 -0.1128 -0.0124 -0.0461 20716TIP3 H118722 7.616 6.510 10.495 1.7638 -1.9531 -1.4361 20716TIP3 H218723 7.704 6.555 10.609 -0.8495 0.6966 -0.3419 20717TIP3 OH218724 11.418 2.797 9.865 0.2989 0.3189 -0.2833 20717TIP3 H118725 11.411 2.709 9.901 -0.8871 0.8447 0.8542 20717TIP3 H218726 11.457 2.849 9.936 -0.7569 1.0781 -0.2294 20718TIP3 OH218727 2.670 2.675 10.768 0.3424 0.2973 0.0343 20718TIP3 H118728 2.763 2.691 10.750 0.0146 1.6662 -0.6138 20718TIP3 H218729 2.658 2.702 10.859 0.2573 1.8034 -0.3961 20719TIP3 OH218730 4.534 8.796 4.463 -0.1157 -0.0151 0.1309 20719TIP3 H118731 4.564 8.797 4.372 -1.0784 -1.0878 -0.2273 20719TIP3 H218732 4.596 8.740 4.508 -0.2464 -0.3583 -0.1083 20720TIP3 OH218733 10.083 11.009 0.810 -0.4411 0.2105 0.7316 20720TIP3 H118734 10.032 10.988 0.889 -0.2440 1.8701 1.3503 20720TIP3 H218735 10.031 11.077 0.766 0.0631 0.1945 0.1054 20721TIP3 OH218736 0.207 7.344 3.304 -0.2965 -0.0946 -0.8879 20721TIP3 H118737 0.265 7.270 3.288 -0.7622 -1.9932 4.2610 20721TIP3 H218738 0.119 7.312 3.282 -0.3765 -0.7470 0.3289 20722TIP3 OH218739 7.868 7.863 0.336 -0.0190 -0.1241 0.0883 20722TIP3 H118740 7.939 7.885 0.277 0.6082 -0.6366 0.6292 20722TIP3 H218741 7.867 7.934 0.400 -0.1406 -0.0070 -0.0421 20723TIP3 OH218742 9.280 3.726 12.836 -0.4091 0.1824 -0.4166 20723TIP3 H118743 9.202 3.779 12.821 -2.0047 -1.4363 1.6017 20723TIP3 H218744 9.278 3.705 12.929 2.1028 -0.5026 -0.4352 20724TIP3 OH218745 9.959 10.953 9.597 -0.5359 -0.2969 0.4884 20724TIP3 H118746 10.053 10.973 9.598 -0.5498 -0.2278 2.2833 20724TIP3 H218747 9.941 10.930 9.505 1.0225 0.6074 -0.0886 20725TIP3 OH218748 3.633 3.739 1.802 -0.3532 -0.2562 0.1438 20725TIP3 H118749 3.611 3.810 1.862 0.1511 -0.2755 0.3655 20725TIP3 H218750 3.617 3.774 1.715 -2.2277 -0.6231 0.3106 20726TIP3 OH218751 10.506 1.183 2.864 -0.2733 -0.1212 -0.1090 20726TIP3 H118752 10.442 1.181 2.935 -1.3888 1.6754 -0.9813 20726TIP3 H218753 10.462 1.142 2.790 0.1575 -0.2576 -0.2966 20727TIP3 OH218754 8.944 4.209 13.195 -0.1811 0.4033 0.3001 20727TIP3 H118755 8.861 4.218 13.240 0.1058 -0.9514 1.1636 20727TIP3 H218756 8.995 4.286 13.221 -1.2550 1.4112 -0.5019 20728TIP3 OH218757 4.644 6.243 4.232 -0.0269 -0.4154 -0.0625 20728TIP3 H118758 4.601 6.327 4.249 -0.2832 -0.5507 -0.0336 20728TIP3 H218759 4.736 6.259 4.253 -0.0397 -0.0858 -0.2551 20729TIP3 OH218760 4.854 1.225 0.885 0.0605 -0.0156 0.2756 20729TIP3 H118761 4.927 1.179 0.843 -1.1438 -1.5579 -0.2194 20729TIP3 H218762 4.776 1.189 0.843 -0.9980 1.8554 0.5329 20730TIP3 OH218763 5.385 4.166 0.073 -0.1450 -0.4380 -0.3499 20730TIP3 H118764 5.414 4.187 -0.015 0.1087 0.1901 -0.1254 20730TIP3 H218765 5.359 4.074 0.069 1.7038 -0.9774 -0.6027 20731TIP3 OH218766 5.950 10.700 0.043 -0.3952 -0.4455 -0.8642 20731TIP3 H118767 6.035 10.713 0.086 -1.2623 -2.1982 1.6286 20731TIP3 H218768 5.966 10.628 -0.019 -0.0129 -0.6615 -0.5198 20732TIP3 OH218769 7.867 4.273 12.282 0.7474 0.0877 -0.3946 20732TIP3 H118770 7.834 4.359 12.308 2.0436 0.1919 1.0521 20732TIP3 H218771 7.953 4.266 12.324 0.4039 -2.1649 0.0906 20733TIP3 OH218772 10.507 0.799 10.112 -0.7879 -0.2285 -0.0072 20733TIP3 H118773 10.568 0.731 10.139 0.1160 1.1252 1.6072 20733TIP3 H218774 10.421 0.757 10.113 -0.1959 -1.4695 0.4030 20734TIP3 OH218775 8.496 2.984 10.743 0.2758 -0.4754 -0.3968 20734TIP3 H118776 8.503 2.992 10.838 0.3300 -0.3934 -0.4066 20734TIP3 H218777 8.569 2.928 10.718 -0.4872 -1.5531 -0.2574 20735TIP3 OH218778 6.563 7.192 0.796 0.2886 0.2242 0.3873 20735TIP3 H118779 6.511 7.119 0.830 -0.1668 0.8280 1.0243 20735TIP3 H218780 6.634 7.202 0.860 0.0187 0.7065 0.6132 20736TIP3 OH218781 9.388 4.153 12.556 -0.8579 -0.2889 -0.2790 20736TIP3 H118782 9.425 4.068 12.535 0.0722 0.1983 -0.6388 20736TIP3 H218783 9.298 4.134 12.582 -0.7315 -1.3502 -0.5847 20737TIP3 OH218784 1.600 10.822 0.005 0.3442 -0.1006 0.2632 20737TIP3 H118785 1.646 10.808 0.088 -0.7784 -2.6106 0.5605 20737TIP3 H218786 1.509 10.838 0.030 -0.0969 -1.3370 -0.4539 20738TIP3 OH218787 9.391 8.269 13.084 -0.2364 0.7661 -0.2416 20738TIP3 H118788 9.409 8.281 12.991 -0.5461 0.6176 -0.3223 20738TIP3 H218789 9.324 8.200 13.087 -0.9894 1.4924 0.0321 20739TIP3 OH218790 11.287 3.222 0.067 -0.5915 -0.3317 -0.0167 20739TIP3 H118791 11.271 3.159 0.137 -3.1844 0.2406 -0.0023 20739TIP3 H218792 11.261 3.306 0.103 2.0722 0.7027 -0.3124 20740TIP3 OH218793 3.775 5.607 10.899 -0.3864 0.6556 0.5599 20740TIP3 H118794 3.697 5.629 10.949 -1.0553 1.3783 -0.7521 20740TIP3 H218795 3.754 5.631 10.808 0.7791 -0.5960 -0.0899 20741TIP3 OH218796 0.179 5.297 0.876 0.5524 0.0389 0.2478 20741TIP3 H118797 0.218 5.222 0.832 0.5337 -0.5328 1.1887 20741TIP3 H218798 0.197 5.283 0.969 -0.1739 0.7776 0.5146 20742TIP3 OH218799 7.429 6.440 11.222 -0.0002 0.4261 0.3231 20742TIP3 H118800 7.489 6.365 11.215 -1.2933 -0.5209 -3.2410 20742TIP3 H218801 7.475 6.512 11.179 -0.4931 0.3399 -0.3663 20743TIP3 OH218802 10.721 3.838 11.918 -0.0190 -0.2548 -0.1013 20743TIP3 H118803 10.758 3.808 11.835 -2.9698 0.2080 -1.6851 20743TIP3 H218804 10.770 3.918 11.938 -1.1031 1.2202 -2.9353 20744TIP3 OH218805 11.364 4.975 2.873 -0.1492 -0.9303 0.2330 20744TIP3 H118806 11.423 4.988 2.798 -1.1123 -0.5100 -0.4790 20744TIP3 H218807 11.392 5.041 2.937 -1.2737 0.8804 -1.0306 20745TIP3 OH218808 9.396 2.658 3.955 -0.1339 0.0372 0.2066 20745TIP3 H118809 9.343 2.659 3.876 -0.5842 -1.6040 0.4562 20745TIP3 H218810 9.460 2.728 3.942 0.2150 -0.5948 -1.9035 20746TIP3 OH218811 5.236 2.483 4.483 0.3128 -0.9531 0.0097 20746TIP3 H118812 5.279 2.450 4.562 0.5451 -0.8839 -0.0847 20746TIP3 H218813 5.261 2.422 4.414 1.7650 0.0644 -0.4258 20747TIP3 OH218814 7.646 7.254 3.535 0.2292 -0.3954 0.2987 20747TIP3 H118815 7.577 7.318 3.547 -2.0049 -2.6737 0.3206 20747TIP3 H218816 7.637 7.194 3.610 0.4428 -2.2554 -1.0926 20748TIP3 OH218817 0.884 11.231 12.796 -0.5091 -0.2531 -0.0384 20748TIP3 H118818 0.845 11.144 12.786 -0.2718 -0.3662 0.0211 20748TIP3 H218819 0.956 11.233 12.733 0.8408 -0.8810 1.4371 20749TIP3 OH218820 7.205 2.695 1.351 -0.2903 0.0136 -0.4825 20749TIP3 H118821 7.220 2.780 1.311 0.6763 0.4679 0.7651 20749TIP3 H218822 7.190 2.636 1.278 -0.7395 1.2034 -1.3854 20750TIP3 OH218823 7.185 5.328 11.386 -0.5717 0.2128 -0.4319 20750TIP3 H118824 7.245 5.359 11.453 -1.5035 -0.2214 0.6286 20750TIP3 H218825 7.100 5.365 11.411 -0.7462 0.9555 -1.9904 20751TIP3 OH218826 4.528 5.733 9.605 -0.1170 0.1805 0.2251 20751TIP3 H118827 4.443 5.704 9.637 -0.1311 0.1911 0.1981 20751TIP3 H218828 4.576 5.652 9.587 0.6643 0.1465 2.2478 20752TIP3 OH218829 1.010 2.224 4.124 0.3793 0.2870 0.1917 20752TIP3 H118830 1.044 2.300 4.171 -0.7444 0.3932 0.8628 20752TIP3 H218831 1.085 2.191 4.075 0.8831 1.8462 -0.1386 20753TIP3 OH218832 0.353 6.258 11.159 -0.4275 0.4813 -0.5757 20753TIP3 H118833 0.302 6.260 11.078 -1.0211 -0.0214 -0.2213 20753TIP3 H218834 0.296 6.214 11.222 0.9521 -1.3275 -0.5254 20754TIP3 OH218835 0.254 1.636 2.131 -0.1258 0.1114 0.1733 20754TIP3 H118836 0.172 1.591 2.151 -0.4774 0.6530 -0.0350 20754TIP3 H218837 0.322 1.573 2.155 -0.4375 0.9660 3.9675 20755TIP3 OH218838 9.956 2.868 4.162 0.1979 -0.0121 -0.3078 20755TIP3 H118839 9.957 2.949 4.213 -1.3665 0.7294 -1.4009 20755TIP3 H218840 9.945 2.897 4.071 1.6160 -1.3740 -0.9623 20756TIP3 OH218841 6.196 4.106 10.252 -0.5329 -0.0381 -0.5774 20756TIP3 H118842 6.201 4.194 10.214 0.3458 -0.6263 -1.8779 20756TIP3 H218843 6.125 4.064 10.204 -1.7476 0.2898 0.8379 20757TIP3 OH218844 7.431 7.918 13.457 -0.3982 0.3901 0.6384 20757TIP3 H118845 7.440 8.004 13.499 0.1293 1.0371 -0.7084 20757TIP3 H218846 7.504 7.915 13.395 -1.3857 -0.3233 -0.5297 20758TIP3 OH218847 4.753 4.715 2.632 0.9748 0.7857 -0.2295 20758TIP3 H118848 4.728 4.799 2.595 -1.8661 0.1738 0.0816 20758TIP3 H218849 4.711 4.712 2.718 1.5069 -0.7206 0.0177 20759TIP3 OH218850 5.511 4.060 5.154 -0.5886 -0.3200 -0.0089 20759TIP3 H118851 5.475 4.130 5.208 -0.5307 -1.3891 1.4912 20759TIP3 H218852 5.493 3.980 5.203 -0.1535 -1.3190 -1.3963 20760TIP3 OH218853 8.944 5.859 4.531 0.6262 -0.6977 -0.0484 20760TIP3 H118854 8.887 5.877 4.456 -0.1650 0.5666 0.8148 20760TIP3 H218855 8.885 5.829 4.600 1.3531 -1.8726 0.0819 20761TIP3 OH218856 2.865 11.227 13.063 0.9093 -0.0059 -0.2996 20761TIP3 H118857 2.777 11.192 13.046 0.0721 2.5311 -1.7767 20761TIP3 H218858 2.853 11.286 13.138 1.3102 0.4966 -0.6306 20762TIP3 OH218859 7.796 1.188 0.403 -0.6392 0.0658 -0.2340 20762TIP3 H118860 7.818 1.222 0.317 0.8903 -0.4445 -0.0633 20762TIP3 H218861 7.754 1.262 0.447 -0.5559 0.6312 -1.0728 20763TIP3 OH218862 3.137 5.187 13.194 0.3764 0.0269 0.7683 20763TIP3 H118863 3.074 5.257 13.174 -0.9173 -1.0326 1.0227 20763TIP3 H218864 3.189 5.178 13.113 -0.0735 0.6261 0.4008 20764TIP3 OH218865 10.650 4.230 2.047 0.4151 0.5204 -0.9507 20764TIP3 H118866 10.603 4.195 1.971 0.7953 0.1910 -1.0359 20764TIP3 H218867 10.741 4.206 2.032 0.2654 -1.1201 0.4652 20765TIP3 OH218868 0.886 5.475 9.940 -0.6426 0.5191 0.4956 20765TIP3 H118869 0.829 5.398 9.935 -0.3090 0.3570 -1.1730 20765TIP3 H218870 0.945 5.455 10.013 -1.9003 0.1526 1.4542 20766TIP3 OH218871 2.856 6.479 1.816 0.2223 -0.3756 0.6357 20766TIP3 H118872 2.892 6.549 1.870 1.1846 -1.3762 1.3090 20766TIP3 H218873 2.791 6.523 1.761 -1.8086 0.4768 3.4815 20767TIP3 OH218874 7.517 2.186 2.626 -0.2605 0.2847 0.1173 20767TIP3 H118875 7.560 2.261 2.584 -0.5430 0.2504 -0.2317 20767TIP3 H218876 7.588 2.138 2.668 -0.1501 1.1004 0.8965 20768TIP3 OH218877 9.267 5.995 9.635 -0.3914 0.1095 0.1631 20768TIP3 H118878 9.303 6.064 9.579 -0.3810 0.8343 1.0430 20768TIP3 H218879 9.344 5.951 9.671 -0.3663 0.7001 0.8702 20769TIP3 OH218880 8.138 2.099 9.637 -0.0448 0.7210 0.6302 20769TIP3 H118881 8.088 2.038 9.583 -0.4376 1.1842 0.4617 20769TIP3 H218882 8.138 2.060 9.724 -0.7740 0.7433 0.6513 20770TIP3 OH218883 3.932 11.024 2.971 -0.0131 0.1193 -0.4107 20770TIP3 H118884 4.020 11.023 2.934 0.4752 1.3277 0.6440 20770TIP3 H218885 3.927 11.106 3.020 -1.1646 -0.6523 0.8590 20771TIP3 OH218886 11.564 10.940 10.227 -0.1258 -0.3322 0.0518 20771TIP3 H118887 11.502 11.012 10.220 1.7285 1.2336 -1.5554 20771TIP3 H218888 11.590 10.922 10.136 0.9938 -1.6381 0.5887 20772TIP3 OH218889 5.599 1.413 11.312 -0.3201 -0.0989 0.1987 20772TIP3 H118890 5.653 1.383 11.239 -2.4394 -0.8157 -1.1606 20772TIP3 H218891 5.590 1.507 11.298 -0.3298 -0.1577 -0.2022 20773TIP3 OH218892 8.039 0.945 9.976 0.5169 0.7546 0.5402 20773TIP3 H118893 7.997 0.991 9.904 1.3260 1.4386 0.4908 20773TIP3 H218894 8.071 1.014 10.034 1.3827 0.2617 0.6756 20774TIP3 OH218895 4.225 8.259 12.887 0.5896 -0.0182 0.1414 20774TIP3 H118896 4.215 8.164 12.892 1.6599 -0.1042 1.1821 20774TIP3 H218897 4.290 8.273 12.819 -0.9709 0.1146 -1.3924 20775TIP3 OH218898 7.697 7.754 10.354 0.2154 0.5073 0.1381 20775TIP3 H118899 7.719 7.803 10.434 0.5867 1.1231 -0.3270 20775TIP3 H218900 7.753 7.793 10.287 -2.2595 2.1080 -1.1205 20776TIP3 OH218901 11.255 6.649 11.797 0.2239 0.6092 -0.0086 20776TIP3 H118902 11.302 6.571 11.769 -1.4204 -0.4241 -0.0254 20776TIP3 H218903 11.198 6.619 11.868 0.6658 2.1327 1.0523 20777TIP3 OH218904 5.777 0.827 0.827 0.3143 0.1209 -0.3613 20777TIP3 H118905 5.858 0.777 0.833 -0.9447 -2.3351 -2.1108 20777TIP3 H218906 5.738 0.821 0.914 1.4483 0.3896 0.1847 20778TIP3 OH218907 0.770 2.773 4.525 -0.2826 0.2505 -0.0190 20778TIP3 H118908 0.766 2.786 4.619 1.5179 1.1582 -0.0176 20778TIP3 H218909 0.806 2.685 4.515 -1.2708 -0.1787 0.1141 20779TIP3 OH218910 4.748 5.912 5.344 0.2667 -0.9343 0.4769 20779TIP3 H118911 4.683 5.981 5.327 2.6135 2.0748 2.6785 20779TIP3 H218912 4.788 5.896 5.258 -1.2551 -0.6188 -0.3339 20780TIP3 OH218913 8.168 9.772 1.014 0.7256 -0.3659 -0.2709 20780TIP3 H118914 8.134 9.859 0.995 -0.7379 -0.6094 1.0205 20780TIP3 H218915 8.210 9.744 0.933 -1.7051 0.1955 -1.8015 20781TIP3 OH218916 10.067 1.855 3.753 -0.4245 0.4301 -0.0175 20781TIP3 H118917 10.045 1.780 3.698 -0.2164 1.8475 -2.1416 20781TIP3 H218918 10.036 1.830 3.840 -1.4406 -1.6203 -0.8908 20782TIP3 OH218919 3.205 0.088 10.390 -0.2789 -0.1755 -0.2452 20782TIP3 H118920 3.238 0.073 10.479 -1.0862 -1.9116 -0.1817 20782TIP3 H218921 3.237 0.012 10.341 -2.5442 -0.9773 -0.6057 20783TIP3 OH218922 8.114 11.089 1.315 -0.7358 -0.6469 0.4286 20783TIP3 H118923 8.181 11.122 1.255 1.5731 -0.7519 2.7485 20783TIP3 H218924 8.043 11.153 1.309 -0.2394 -0.2096 -1.6957 20784TIP3 OH218925 9.086 9.305 9.849 0.0316 0.8235 0.0671 20784TIP3 H118926 9.157 9.297 9.785 -1.2329 2.0379 -1.5685 20784TIP3 H218927 9.037 9.223 9.841 0.6242 0.4344 0.4158 20785TIP3 OH218928 8.655 1.344 4.215 0.1333 -0.0651 0.4893 20785TIP3 H118929 8.685 1.364 4.126 -1.2727 -2.0159 -0.4870 20785TIP3 H218930 8.716 1.392 4.271 1.4764 0.7060 -1.4895 20786TIP3 OH218931 3.303 11.533 0.739 0.5808 -0.1157 -0.5323 20786TIP3 H118932 3.249 11.612 0.741 0.4090 -0.1958 -1.4347 20786TIP3 H218933 3.333 11.527 0.648 0.1864 -1.3555 -0.6005 20787TIP3 OH218934 3.983 2.687 11.555 0.2992 0.2258 0.5776 20787TIP3 H118935 4.053 2.735 11.600 -0.8650 0.1553 2.5249 20787TIP3 H218936 3.965 2.612 11.611 -2.4189 1.0885 0.9738 20788TIP3 OH218937 7.377 0.429 8.710 -0.2334 -0.2636 -0.0672 20788TIP3 H118938 7.323 0.492 8.662 1.9208 1.8698 0.1130 20788TIP3 H218939 7.450 0.411 8.650 0.6978 -0.2832 1.0488 20789TIP3 OH218940 0.255 0.204 10.763 0.1202 0.4978 0.1488 20789TIP3 H118941 0.178 0.260 10.747 1.4268 1.9338 -1.5934 20789TIP3 H218942 0.329 0.257 10.733 1.4082 -2.3430 -2.1315 20790TIP3 OH218943 8.602 5.614 10.929 0.1206 0.2486 -0.4720 20790TIP3 H118944 8.667 5.683 10.940 -0.1393 0.3488 0.5495 20790TIP3 H218945 8.538 5.630 10.999 -0.6309 -0.2560 -1.0330 20791TIP3 OH218946 2.317 10.028 12.566 -0.2236 -0.1092 -0.3810 20791TIP3 H118947 2.238 9.975 12.578 -0.4942 0.0536 -1.3296 20791TIP3 H218948 2.374 9.974 12.512 0.3310 -0.2347 0.3218 20792TIP3 OH218949 7.634 5.977 4.495 -0.0919 -1.0781 0.1718 20792TIP3 H118950 7.643 6.016 4.582 2.0543 -2.2096 0.5435 20792TIP3 H218951 7.611 5.886 4.513 2.6650 -1.9490 -0.2402 20793TIP3 OH218952 10.567 9.580 2.649 0.5716 -0.7211 0.4185 20793TIP3 H118953 10.610 9.665 2.653 -0.2954 -0.2449 0.0436 20793TIP3 H218954 10.527 9.577 2.562 2.2706 -2.3669 -0.3814 20794TIP3 OH218955 6.956 5.883 0.081 0.0182 0.2664 0.3101 20794TIP3 H118956 6.933 5.818 0.148 2.1825 0.5551 1.4445 20794TIP3 H218957 7.018 5.837 0.024 0.8006 1.0064 0.5396 20795TIP3 OH218958 10.169 5.503 8.790 0.1892 0.1607 0.5373 20795TIP3 H118959 10.237 5.458 8.738 -0.7194 0.1483 -0.6947 20795TIP3 H218960 10.120 5.432 8.831 -0.8983 -0.0039 -0.9644 20796TIP3 OH218961 6.978 9.900 0.106 -0.2599 -0.7258 0.2467 20796TIP3 H118962 6.911 9.833 0.121 -0.4991 -0.5677 -0.1149 20796TIP3 H218963 6.983 9.908 0.011 -2.9849 2.4881 0.1955 20797TIP3 OH218964 4.633 0.391 12.840 -0.5985 0.1716 -0.4072 20797TIP3 H118965 4.556 0.442 12.865 -1.4634 -1.1192 -0.3813 20797TIP3 H218966 4.606 0.342 12.763 0.5890 0.5791 -1.1195 20798TIP3 OH218967 8.780 0.400 11.293 0.3821 -0.5987 0.1002 20798TIP3 H118968 8.732 0.336 11.241 0.2137 -0.6239 0.2873 20798TIP3 H218969 8.720 0.474 11.301 0.8162 -0.1515 -0.6645 20799TIP3 OH218970 9.246 3.438 10.776 0.2769 -0.1011 0.0808 20799TIP3 H118971 9.231 3.501 10.705 1.9722 -0.2507 -0.4642 20799TIP3 H218972 9.159 3.406 10.799 -0.3539 0.2629 -1.6656 20800TIP3 OH218973 10.301 6.067 12.967 -0.2570 0.5502 0.6922 20800TIP3 H118974 10.248 6.050 12.889 0.3858 -1.0036 0.5642 20800TIP3 H218975 10.361 5.992 12.973 0.5771 1.2713 1.9592 20801TIP3 OH218976 7.371 5.822 3.001 0.3195 -0.0797 -0.2532 20801TIP3 H118977 7.442 5.858 3.055 0.5240 -0.8858 0.0385 20801TIP3 H218978 7.363 5.731 3.030 -0.5408 -0.1253 -0.5949 20802TIP3 OH218979 8.715 3.902 13.291 -0.2978 -0.0125 0.0568 20802TIP3 H118980 8.696 3.994 13.305 -0.6850 0.0804 -1.0370 20802TIP3 H218981 8.637 3.866 13.249 0.2855 -0.5713 -0.5919 20803TIP3 OH218982 7.747 1.451 11.455 0.8459 -0.3516 0.7135 20803TIP3 H118983 7.770 1.533 11.499 0.4551 0.2689 -0.2101 20803TIP3 H218984 7.831 1.412 11.430 0.9909 0.4423 -0.0456 20804TIP3 OH218985 9.317 9.255 3.855 0.4368 -0.4196 0.7025 20804TIP3 H118986 9.293 9.329 3.912 -0.0266 -0.1132 0.1152 20804TIP3 H218987 9.269 9.181 3.892 0.0770 -0.2074 0.6731 20805TIP3 OH218988 5.890 1.687 2.033 -0.0768 0.1053 -0.0073 20805TIP3 H118989 5.920 1.621 1.971 -0.0409 1.1981 -1.2044 20805TIP3 H218990 5.873 1.765 1.979 -0.1473 1.0678 1.3375 20806TIP3 OH218991 3.853 8.687 0.263 0.2422 -0.0172 -0.2370 20806TIP3 H118992 3.803 8.698 0.182 1.3381 2.7100 -0.6732 20806TIP3 H218993 3.944 8.704 0.237 1.1894 -2.7466 0.9310 20807TIP3 OH218994 8.860 10.811 13.477 -0.3356 0.0468 -0.3467 20807TIP3 H118995 8.821 10.758 13.546 0.2933 0.5799 0.4372 20807TIP3 H218996 8.796 10.881 13.461 -0.1993 0.2915 0.1574 20808TIP3 OH218997 10.684 0.907 10.816 0.0542 -0.1514 0.2702 20808TIP3 H118998 10.622 0.840 10.845 -0.1685 -0.5091 -0.9980 20808TIP3 H218999 10.749 0.911 10.886 -1.0790 -0.1634 1.3730 20809TIP3 OH219000 0.818 9.113 0.645 -0.2242 -0.0554 -0.0922 20809TIP3 H119001 0.762 9.069 0.580 0.5241 -1.3722 0.1194 20809TIP3 H219002 0.758 9.170 0.693 -1.1475 -0.4669 -0.7257 20810TIP3 OH219003 0.137 6.038 0.469 0.1892 0.1657 -0.1952 20810TIP3 H119004 0.076 6.106 0.498 -2.2065 -1.5772 -0.7733 20810TIP3 H219005 0.149 6.055 0.375 -0.5994 -0.2922 -0.3916 20811TIP3 OH219006 8.564 9.440 2.058 -0.4479 -0.2942 0.5505 20811TIP3 H119007 8.568 9.372 1.992 1.8334 -0.1046 0.4008 20811TIP3 H219008 8.574 9.394 2.141 1.2531 -0.2101 0.4409 20812TIP3 OH219009 1.675 3.914 1.660 0.1029 0.2648 0.2581 20812TIP3 H119010 1.733 3.918 1.583 -2.3479 0.9074 -1.6777 20812TIP3 H219011 1.655 4.006 1.679 -0.6901 0.0294 0.5770 20813TIP3 OH219012 3.292 1.316 13.587 0.4188 -0.7848 0.0940 20813TIP3 H119013 3.278 1.222 13.583 0.7978 -0.8224 -0.5192 20813TIP3 H219014 3.388 1.326 13.592 0.4094 -0.4203 -0.3659 20814TIP3 OH219015 6.908 5.722 10.637 0.3337 0.1129 0.1189 20814TIP3 H119016 6.880 5.748 10.549 -0.4722 1.5085 0.7443 20814TIP3 H219017 6.832 5.740 10.692 0.3640 -1.9978 0.9197 20815TIP3 OH219018 9.465 0.060 0.145 0.2396 -0.2632 -0.9554 20815TIP3 H119019 9.556 0.032 0.152 0.5912 1.1010 0.7652 20815TIP3 H219020 9.424 0.030 0.226 -0.5079 0.2520 -1.1337 20816TIP3 OH219021 10.872 11.384 12.622 0.1256 0.3917 0.1154 20816TIP3 H119022 10.900 11.454 12.563 0.0148 0.0321 -0.3676 20816TIP3 H219023 10.921 11.400 12.703 -1.0423 1.9430 0.5590 20817TIP3 OH219024 9.609 3.745 3.945 -0.5735 -0.2523 -0.2749 20817TIP3 H119025 9.623 3.654 3.922 -2.1825 -0.6414 0.1567 20817TIP3 H219026 9.584 3.787 3.862 1.7372 0.1856 -0.8015 20818TIP3 OH219027 9.062 5.380 10.281 0.2110 0.4964 0.5094 20818TIP3 H119028 8.997 5.406 10.346 -0.9702 1.5327 -1.0068 20818TIP3 H219029 9.146 5.392 10.325 -0.4789 2.6675 1.3863 20819TIP3 OH219030 7.992 1.164 10.511 -0.2717 0.1392 0.0091 20819TIP3 H119031 8.003 1.250 10.550 1.0993 1.0870 -2.2480 20819TIP3 H219032 8.077 1.143 10.473 -1.0470 -1.4001 -1.0227 20820TIP3 OH219033 5.162 11.574 11.222 -0.0727 1.0632 0.6547 20820TIP3 H119034 5.092 11.546 11.162 -0.0776 0.9707 0.7047 20820TIP3 H219035 5.234 11.597 11.164 0.0620 0.5815 0.6329 20821TIP3 OH219036 7.153 1.968 1.111 -0.7692 -0.1070 0.2974 20821TIP3 H119037 7.145 2.061 1.134 -3.3347 0.1914 -1.3633 20821TIP3 H219038 7.086 1.925 1.165 1.2817 -1.3056 2.0517 20822TIP3 OH219039 8.171 3.979 2.626 0.2527 0.0492 0.0039 20822TIP3 H119040 8.155 4.037 2.552 -0.1321 1.5608 1.2283 20822TIP3 H219041 8.084 3.964 2.664 0.6083 0.5494 1.0475 20823TIP3 OH219042 9.121 2.483 3.399 -0.3863 -0.5936 -0.0431 20823TIP3 H119043 9.183 2.430 3.449 1.5718 2.5037 1.0384 20823TIP3 H219044 9.047 2.495 3.459 -0.5378 -1.4551 -0.0393 20824TIP3 OH219045 0.737 5.800 1.967 -0.4115 0.4459 0.5102 20824TIP3 H119046 0.729 5.707 1.949 0.0407 0.3649 0.7104 20824TIP3 H219047 0.798 5.833 1.900 0.1237 0.4211 0.9722 20825TIP3 OH219048 1.439 10.124 3.643 0.2015 -0.0211 0.1375 20825TIP3 H119049 1.441 10.087 3.731 2.3208 -0.3988 -0.0141 20825TIP3 H219050 1.348 10.114 3.615 -0.3957 -0.3759 2.0657 20826TIP3 OH219051 5.712 9.416 1.246 -0.3408 -0.0355 -0.5028 20826TIP3 H119052 5.695 9.411 1.340 -1.5845 -2.3247 -0.7750 20826TIP3 H219053 5.802 9.446 1.240 -0.0040 -0.4892 1.4360 20827TIP3 OH219054 0.546 5.150 12.889 0.2356 0.1901 0.3330 20827TIP3 H119055 0.616 5.090 12.864 -0.4147 0.1838 -1.6270 20827TIP3 H219056 0.503 5.172 12.806 0.5660 3.5203 0.9111 20828TIP3 OH219057 6.184 4.128 2.236 0.1696 -0.0599 0.3145 20828TIP3 H119058 6.116 4.063 2.252 -2.1268 1.8569 -0.9872 20828TIP3 H219059 6.226 4.099 2.155 -2.6432 1.2392 -1.8222 20829TIP3 OH219060 7.321 9.994 2.158 -0.8539 -0.7363 0.1299 20829TIP3 H119061 7.260 9.991 2.084 0.3205 0.6934 -0.9485 20829TIP3 H219062 7.342 9.902 2.175 -0.1559 -1.0706 -2.1918 20830TIP3 OH219063 0.729 5.484 10.347 0.0261 0.3037 -0.1221 20830TIP3 H119064 0.723 5.489 10.251 -1.3749 -0.7575 -0.1285 20830TIP3 H219065 0.658 5.541 10.378 -0.4389 -0.4490 0.2352 20831TIP3 OH219066 5.693 2.169 0.739 0.5208 -0.2237 -0.0776 20831TIP3 H119067 5.686 2.078 0.711 0.8660 -0.7255 1.3558 20831TIP3 H219068 5.632 2.176 0.813 -0.2966 1.0084 -0.8353 20832TIP3 OH219069 11.174 11.586 11.281 0.4522 0.0446 0.3023 20832TIP3 H119070 11.106 11.653 11.283 -1.3738 -1.7239 1.6964 20832TIP3 H219071 11.216 11.593 11.366 0.3240 -0.4885 0.4108 20833TIP3 OH219072 0.672 8.401 2.146 0.2573 -0.0555 -0.3884 20833TIP3 H119073 0.630 8.484 2.126 -0.2077 -0.6072 -1.8925 20833TIP3 H219074 0.739 8.391 2.078 0.9337 -0.4888 0.3264 20834TIP3 OH219075 0.162 4.200 1.853 0.4185 -0.0096 -0.3278 20834TIP3 H119076 0.166 4.151 1.771 1.2784 -0.6552 0.0731 20834TIP3 H219077 0.168 4.132 1.921 0.2375 0.5516 0.2585 20835TIP3 OH219078 6.622 9.804 3.237 -0.0815 -0.0291 -0.1614 20835TIP3 H119079 6.636 9.800 3.142 1.4053 0.1429 0.0345 20835TIP3 H219080 6.571 9.726 3.257 0.0123 -0.3206 -1.0293 20836TIP3 OH219081 3.844 7.301 3.956 0.6675 -0.6358 -0.6517 20836TIP3 H119082 3.807 7.352 3.883 -1.1138 -0.1457 0.5390 20836TIP3 H219083 3.830 7.210 3.931 -0.9616 -0.4663 -0.4562 20837TIP3 OH219084 8.919 4.345 12.776 0.2926 0.1537 0.3752 20837TIP3 H119085 8.895 4.424 12.825 1.4626 -0.4763 2.0388 20837TIP3 H219086 8.997 4.370 12.727 2.2932 -0.6158 2.9650 20838TIP3 OH219087 7.961 5.324 11.786 -0.2890 -0.2741 0.3954 20838TIP3 H119088 7.867 5.314 11.801 -0.7424 0.0191 -1.8439 20838TIP3 H219089 7.992 5.373 11.862 -2.3045 1.2440 0.3251 20839TIP3 OH219090 1.634 0.542 13.479 0.3173 0.9415 -0.1727 20839TIP3 H119091 1.570 0.481 13.442 0.2507 0.5567 0.5521 20839TIP3 H219092 1.584 0.622 13.495 0.0558 0.7075 0.2086 20840TIP3 OH219093 10.077 9.148 10.591 0.0536 0.1157 0.2001 20840TIP3 H119094 10.070 9.243 10.606 2.6344 0.7738 -1.9684 20840TIP3 H219095 10.020 9.109 10.657 -2.4167 3.2076 0.1065 20841TIP3 OH219096 3.913 9.438 11.505 -0.1115 -0.5115 -0.9687 20841TIP3 H119097 3.935 9.508 11.567 -0.9693 -0.8133 -0.3074 20841TIP3 H219098 3.946 9.358 11.547 -2.1346 -0.9361 -0.0918 20842TIP3 OH219099 5.840 1.351 2.775 0.2032 -0.0647 -0.1325 20842TIP3 H119100 5.919 1.298 2.788 0.4045 0.5044 1.1658 20842TIP3 H219101 5.828 1.396 2.859 -0.2795 1.5146 -1.0090 20843TIP3 OH219102 10.067 4.202 12.832 0.0558 -0.2521 -0.2995 20843TIP3 H119103 10.023 4.276 12.874 -1.9804 -2.4823 1.8456 20843TIP3 H219104 10.157 4.206 12.864 -0.3530 0.5854 0.7975 20844TIP3 OH219105 7.556 5.209 4.191 1.0695 -0.0890 0.4794 20844TIP3 H119106 7.630 5.172 4.143 -0.7054 -0.9621 -1.7824 20844TIP3 H219107 7.491 5.139 4.192 0.0943 0.7738 2.0539 20845TIP3 OH219108 5.317 2.649 0.667 -0.4578 -0.3539 -0.0842 20845TIP3 H119109 5.344 2.659 0.576 2.2301 1.2068 0.7680 20845TIP3 H219110 5.398 2.649 0.716 -1.8940 0.6053 2.4784 20846TIP3 OH219111 4.349 0.147 12.920 0.1514 -0.1073 -0.3336 20846TIP3 H119112 4.328 0.084 12.990 -0.9160 0.5664 -0.0241 20846TIP3 H219113 4.412 0.207 12.960 -1.0786 0.7791 0.3702 20847TIP3 OH219114 2.105 1.077 13.418 -0.4204 -0.2343 0.0097 20847TIP3 H119115 2.091 1.073 13.513 0.8021 2.4262 0.4058 20847TIP3 H219116 2.054 1.153 13.390 0.5371 0.0132 -1.1588 20848TIP3 OH219117 8.750 4.485 3.621 0.0824 0.1872 0.3517 20848TIP3 H119118 8.754 4.565 3.674 -1.4656 0.8213 -0.4321 20848TIP3 H219119 8.657 4.472 3.604 0.2600 -2.0307 0.7904 20849TIP3 OH219120 6.505 0.324 9.738 -0.0487 -0.1673 -0.5614 20849TIP3 H119121 6.491 0.254 9.675 -0.6390 -0.2754 -0.3232 20849TIP3 H219122 6.598 0.321 9.759 0.0089 -0.6017 -0.8760 20850TIP3 OH219123 0.995 9.409 0.353 -0.2547 -0.1767 0.3744 20850TIP3 H119124 1.062 9.446 0.410 0.1304 1.5574 -1.1210 20850TIP3 H219125 1.033 9.328 0.320 0.6698 0.2488 0.3810 20851TIP3 OH219126 0.672 2.860 3.751 0.2591 -0.5496 -0.2796 20851TIP3 H119127 0.715 2.826 3.672 0.6547 -0.5676 -0.0606 20851TIP3 H219128 0.669 2.784 3.810 -2.5244 -1.3309 -1.2577 20852TIP3 OH219129 3.044 8.375 11.496 0.7383 -0.3650 0.2748 20852TIP3 H119130 3.096 8.310 11.544 0.6810 0.4133 1.4363 20852TIP3 H219131 3.003 8.326 11.426 -1.0122 -2.0928 2.3583 20853TIP3 OH219132 5.163 4.797 0.208 0.5890 -0.3054 -0.1587 20853TIP3 H119133 5.103 4.830 0.141 -1.7826 -0.1702 1.8667 20853TIP3 H219134 5.138 4.705 0.220 0.4095 -0.1284 1.0225 20854TIP3 OH219135 8.247 1.262 9.375 0.0851 -0.5287 0.1149 20854TIP3 H119136 8.180 1.257 9.306 -1.1165 -1.5974 1.3080 20854TIP3 H219137 8.268 1.355 9.380 -0.4708 -0.3096 -1.0580 20855TIP3 OH219138 0.149 3.958 1.012 0.2270 0.2198 -0.0242 20855TIP3 H119139 0.153 3.912 0.929 1.8155 0.9365 -0.3838 20855TIP3 H219140 0.239 3.984 1.030 -0.3372 1.5815 1.0630 20856TIP3 OH219141 9.594 6.395 9.972 -0.3945 -0.5070 -0.7167 20856TIP3 H119142 9.633 6.473 9.934 -1.9014 1.0263 0.7020 20856TIP3 H219143 9.649 6.374 10.048 -1.2974 0.6583 0.3036 20857TIP3 OH219144 5.321 0.547 9.255 0.8428 -0.3343 -0.5005 20857TIP3 H119145 5.336 0.453 9.254 2.2262 -0.1322 -0.4400 20857TIP3 H219146 5.390 0.582 9.312 0.3474 0.7183 -0.5213 20858TIP3 OH219147 9.381 5.599 9.819 -0.3839 -0.2782 -0.0081 20858TIP3 H119148 9.346 5.681 9.852 -1.9692 -0.5641 -0.8950 20858TIP3 H219149 9.446 5.573 9.885 -1.5417 0.4884 1.5094 20859TIP3 OH219150 1.635 9.288 11.473 0.5070 0.0004 0.2788 20859TIP3 H119151 1.724 9.279 11.439 1.3675 1.6935 1.8683 20859TIP3 H219152 1.647 9.315 11.565 -1.6577 -2.5627 1.4630 20860TIP3 OH219153 1.115 2.123 11.643 0.0793 -0.5413 0.1610 20860TIP3 H119154 1.100 2.088 11.555 1.9796 0.2404 -0.5422 20860TIP3 H219155 1.117 2.218 11.630 4.5692 -0.4159 0.1140 20861TIP3 OH219156 8.614 6.711 4.084 0.4769 0.0159 1.2018 20861TIP3 H119157 8.612 6.776 4.154 2.1072 1.7592 -0.2593 20861TIP3 H219158 8.694 6.731 4.035 -1.1968 -0.2774 -1.8993 20862TIP3 OH219159 11.396 4.045 13.308 -0.0284 0.3535 0.4810 20862TIP3 H119160 11.465 3.991 13.269 -1.7011 -1.8244 0.3454 20862TIP3 H219161 11.442 4.122 13.342 2.0891 0.2518 -1.8575 20863TIP3 OH219162 10.873 3.133 3.189 0.3452 -0.8076 -0.2898 20863TIP3 H119163 10.796 3.077 3.202 -0.4694 -0.3061 -2.5533 20863TIP3 H219164 10.876 3.188 3.268 -1.2479 -1.2833 0.1318 20864TIP3 OH219165 5.525 5.327 1.031 0.5407 -0.1971 0.4001 20864TIP3 H119166 5.530 5.411 1.076 -0.1477 0.0881 -0.0445 20864TIP3 H219167 5.603 5.280 1.060 -1.0075 -1.0023 3.8352 20865TIP3 OH219168 6.944 10.770 1.565 -0.2414 -0.2124 -0.2067 20865TIP3 H119169 7.019 10.711 1.559 1.5854 1.9047 0.2812 20865TIP3 H219170 6.981 10.851 1.602 -1.9340 2.2550 -3.4240 20866TIP3 OH219171 3.279 6.203 4.092 0.3572 -0.2354 -0.0171 20866TIP3 H119172 3.332 6.137 4.137 -0.0562 -0.3405 0.3203 20866TIP3 H219173 3.189 6.180 4.114 0.2587 2.6207 3.2430 20867TIP3 OH219174 9.033 8.420 12.135 -0.2563 0.5109 -0.3203 20867TIP3 H119175 9.116 8.408 12.183 -0.3818 0.4257 -0.1261 20867TIP3 H219176 9.011 8.512 12.150 0.5631 0.9421 -1.5875 20868TIP3 OH219177 2.888 9.143 11.061 0.2492 0.1726 0.1514 20868TIP3 H119178 2.863 9.051 11.051 0.7365 0.1454 -0.9755 20868TIP3 H219179 2.806 9.191 11.055 -0.1253 -0.2385 1.7085 20869TIP3 OH219180 8.821 4.960 12.062 0.2072 0.3574 -0.0029 20869TIP3 H119181 8.757 4.892 12.084 0.1874 0.7159 1.0953 20869TIP3 H219182 8.810 4.974 11.968 -0.8159 -0.1041 0.0384 20870TIP3 OH219183 8.584 11.628 11.586 0.1414 0.1773 0.2844 20870TIP3 H119184 8.634 11.697 11.629 -0.4293 -0.6086 2.3323 20870TIP3 H219185 8.611 11.547 11.631 -1.4655 -0.5143 0.0666 20871TIP3 OH219186 10.278 1.216 13.584 0.6103 -0.0686 0.5625 20871TIP3 H119187 10.293 1.142 13.526 0.8210 -1.2809 2.0954 20871TIP3 H219188 10.187 1.241 13.568 1.0556 0.5342 -1.2532 20872TIP3 OH219189 3.260 5.790 3.686 -0.1500 -0.7812 0.0547 20872TIP3 H119190 3.330 5.844 3.724 0.3410 -2.1227 1.1772 20872TIP3 H219191 3.204 5.852 3.641 0.8562 0.5553 0.5511 20873TIP3 OH219192 7.098 6.670 0.384 -0.5446 0.5514 0.1615 20873TIP3 H119193 7.071 6.704 0.469 -0.6052 2.8479 -0.7059 20873TIP3 H219194 7.023 6.618 0.354 -1.0320 0.7655 0.9824 20874TIP3 OH219195 0.072 0.476 12.561 0.0228 -0.3100 0.5020 20874TIP3 H119196 -0.019 0.445 12.563 0.3440 -1.8016 -2.4335 20874TIP3 H219197 0.121 0.410 12.610 -0.3591 0.3426 1.8346 20875TIP3 OH219198 4.072 8.819 1.720 -0.1943 0.6401 0.2895 20875TIP3 H119199 4.152 8.870 1.706 2.3909 -2.5349 1.9513 20875TIP3 H219200 4.015 8.877 1.769 1.4112 2.7756 -0.2091 20876TIP3 OH219201 7.874 4.865 1.129 -0.1885 0.4189 0.0417 20876TIP3 H119202 7.894 4.876 1.222 0.0236 -0.4560 0.1080 20876TIP3 H219203 7.816 4.939 1.108 -2.0171 -0.5439 1.4022 20877TIP3 OH219204 3.738 6.450 3.607 -0.2625 0.0219 0.3021 20877TIP3 H119205 3.771 6.419 3.523 -1.1420 -2.3240 0.7380 20877TIP3 H219206 3.646 6.426 3.607 -0.2472 -0.1493 1.9860 20878TIP3 OH219207 11.186 5.653 11.805 -0.1196 -0.3053 0.4479 20878TIP3 H119208 11.206 5.681 11.895 -0.2506 1.2756 0.0095 20878TIP3 H219209 11.125 5.719 11.772 0.7258 -0.2794 -1.1511 20879TIP3 OH219210 0.821 5.547 1.359 -0.4610 0.2117 0.1971 20879TIP3 H119211 0.734 5.585 1.355 0.1711 1.5993 -1.1622 20879TIP3 H219212 0.852 5.567 1.448 -0.8512 1.2958 0.1050 20880TIP3 OH219213 10.351 0.127 10.184 0.0411 -0.1000 -0.5431 20880TIP3 H119214 10.347 0.117 10.279 -1.4563 -1.7387 -0.7347 20880TIP3 H219215 10.306 0.050 10.150 0.7075 0.3664 -2.5979 20881TIP3 OH219216 0.684 10.262 10.754 -0.1683 -0.4409 0.1527 20881TIP3 H119217 0.779 10.251 10.748 -0.0503 0.6541 -0.1240 20881TIP3 H219218 0.669 10.354 10.734 -1.3513 -0.7463 -0.4409 20882TIP3 OH219219 8.632 1.652 11.565 -0.7639 0.1985 -0.0935 20882TIP3 H119220 8.554 1.679 11.613 -1.4772 -1.4353 -0.2439 20882TIP3 H219221 8.607 1.569 11.524 0.9275 -0.1577 -0.4928 20883TIP3 OH219222 1.307 3.331 13.034 -0.4948 0.2036 -0.3646 20883TIP3 H119223 1.308 3.365 12.944 -0.2039 -3.1924 -1.7962 20883TIP3 H219224 1.228 3.277 13.039 -0.9425 0.9704 1.7427 20884TIP3 OH219225 1.596 10.177 4.303 0.2505 0.0499 0.7480 20884TIP3 H119226 1.669 10.208 4.250 -0.5359 0.8191 0.0817 20884TIP3 H219227 1.577 10.248 4.364 -1.4594 0.9039 -0.6835 20885TIP3 OH219228 5.384 3.330 2.833 -0.2628 0.8333 -0.0644 20885TIP3 H119229 5.379 3.302 2.741 2.6407 0.9093 -0.3390 20885TIP3 H219230 5.429 3.258 2.876 1.0694 2.0689 0.6667 20886TIP3 OH219231 9.746 4.511 0.118 -0.0065 0.1423 -0.1766 20886TIP3 H119232 9.731 4.505 0.212 -1.1898 -1.8132 -0.4404 20886TIP3 H219233 9.674 4.463 0.079 1.2035 -0.2559 -2.0330 20887TIP3 OH219234 9.026 4.700 9.656 -0.1108 -0.3533 0.6372 20887TIP3 H119235 9.068 4.630 9.605 1.2165 -0.5882 2.0008 20887TIP3 H219236 9.085 4.775 9.647 -1.2923 0.4788 -0.4298 20888TIP3 OH219237 4.173 2.260 11.243 -0.7606 -0.0009 -0.5159 20888TIP3 H119238 4.155 2.353 11.227 0.9673 0.2483 -1.2135 20888TIP3 H219239 4.157 2.218 11.159 -2.2254 -0.4793 -0.0231 20889TIP3 OH219240 10.679 4.559 9.244 -0.5476 -0.3384 0.3111 20889TIP3 H119241 10.662 4.465 9.254 0.0284 -0.3696 1.0509 20889TIP3 H219242 10.697 4.590 9.332 1.6562 -0.0207 -0.1695 20890TIP3 OH219243 8.940 3.620 13.026 -0.1600 0.2395 -0.5076 20890TIP3 H119244 8.935 3.569 12.945 -0.2126 0.3387 -0.5684 20890TIP3 H219245 8.992 3.697 13.001 -2.0852 1.4475 -1.0890 20891TIP3 OH219246 5.413 4.427 10.273 0.4657 0.4950 -0.5971 20891TIP3 H119247 5.403 4.446 10.180 -0.1488 0.3633 -0.5602 20891TIP3 H219248 5.403 4.511 10.316 3.3731 1.0767 -0.7910 20892TIP3 OH219249 11.280 8.008 13.006 -0.2295 -0.0546 -0.6238 20892TIP3 H119250 11.223 7.931 13.009 0.6927 -0.7501 2.1789 20892TIP3 H219251 11.336 7.993 12.929 0.0783 -2.3506 -0.0232 20893TIP3 OH219252 2.849 7.862 10.831 -0.5359 -0.4175 0.0612 20893TIP3 H119253 2.917 7.913 10.787 -0.5707 0.6282 1.1524 20893TIP3 H219254 2.797 7.825 10.760 1.4343 -1.6728 -0.8244 20894TIP3 OH219255 9.493 2.270 1.750 0.7576 0.5558 0.2768 20894TIP3 H119256 9.412 2.321 1.761 0.6695 0.3949 0.3830 20894TIP3 H219257 9.563 2.331 1.770 0.6281 0.4574 1.0620 20895TIP3 OH219258 9.187 2.862 0.001 0.2244 0.0697 0.3945 20895TIP3 H119259 9.217 2.874 0.091 0.5413 3.3708 -0.0080 20895TIP3 H219260 9.108 2.916 -0.005 0.6684 0.5840 -1.4959 20896TIP3 OH219261 2.665 9.054 3.575 -0.2350 0.3751 -0.1397 20896TIP3 H119262 2.664 9.078 3.667 -0.7075 -2.1065 0.5575 20896TIP3 H219263 2.573 9.044 3.551 -0.0951 0.4000 -0.7017 20897TIP3 OH219264 10.427 5.102 12.694 -0.0306 0.0490 0.3720 20897TIP3 H119265 10.516 5.116 12.661 -0.1471 0.2018 0.1143 20897TIP3 H219266 10.414 5.173 12.757 -1.5398 2.9009 -2.7699 20898TIP3 OH219267 7.457 5.203 13.365 -0.2072 0.4025 0.6009 20898TIP3 H119268 7.508 5.277 13.334 -1.0166 1.2662 1.2850 20898TIP3 H219269 7.444 5.220 13.458 -0.7508 -0.3895 0.6791 20899TIP3 OH219270 8.656 4.544 10.838 0.7361 0.4189 0.3463 20899TIP3 H119271 8.604 4.606 10.888 -0.5797 -1.3728 1.3188 20899TIP3 H219272 8.616 4.543 10.751 -0.9781 -0.9717 1.0928 20900TIP3 OH219273 6.731 8.200 2.748 -0.0122 0.3126 0.0982 20900TIP3 H119274 6.739 8.238 2.661 -1.6217 0.6356 0.0515 20900TIP3 H219275 6.754 8.108 2.737 -1.9396 -0.0809 -1.0878 20901TIP3 OH219276 7.146 3.794 11.931 -0.1184 -0.0235 0.5545 20901TIP3 H119277 7.198 3.850 11.874 -1.3495 1.5599 0.9056 20901TIP3 H219278 7.208 3.731 11.967 0.9066 -0.3048 -1.5694 20902TIP3 OH219279 8.956 3.512 2.523 -0.2327 -0.0167 -0.4247 20902TIP3 H119280 9.019 3.445 2.550 -0.3571 -0.2834 -0.7792 20902TIP3 H219281 9.008 3.591 2.511 -0.5241 0.9363 3.3090 20903TIP3 OH219282 9.509 7.273 1.871 0.0840 0.6989 0.1244 20903TIP3 H119283 9.589 7.229 1.899 0.3849 1.7261 0.9473 20903TIP3 H219284 9.479 7.320 1.949 0.3735 2.7912 -0.9676 20904TIP3 OH219285 9.837 4.789 3.212 -0.3665 0.1940 -0.0104 20904TIP3 H119286 9.888 4.708 3.211 -0.4806 0.1084 0.6633 20904TIP3 H219287 9.885 4.848 3.154 -0.3025 -0.3631 -0.5359 20905TIP3 OH219288 9.137 6.198 11.824 -0.4564 -0.2734 0.3527 20905TIP3 H119289 9.112 6.112 11.858 -1.3062 -0.5955 -0.9831 20905TIP3 H219290 9.133 6.188 11.729 -0.0219 1.1031 0.1621 20906TIP3 OH219291 0.456 6.360 0.967 0.5008 -0.2288 -0.0000 20906TIP3 H119292 0.430 6.441 0.925 -1.4186 -0.7289 0.1439 20906TIP3 H219293 0.466 6.382 1.059 -1.0109 -0.3345 0.2105 20907TIP3 OH219294 0.514 3.388 0.336 -0.8528 0.1553 0.4863 20907TIP3 H119295 0.581 3.328 0.369 -1.2264 -1.2576 -1.1556 20907TIP3 H219296 0.432 3.358 0.376 -0.7342 0.9819 1.3761 20908TIP3 OH219297 0.661 1.663 1.160 -0.2007 0.2645 -0.0380 20908TIP3 H119298 0.689 1.737 1.214 -0.1217 0.4801 -0.3698 20908TIP3 H219299 0.587 1.625 1.207 1.1312 -0.8273 1.2946 20909TIP3 OH219300 9.532 2.898 12.289 -0.4486 0.6513 -0.1191 20909TIP3 H119301 9.508 2.902 12.381 -2.4535 0.3198 -0.5866 20909TIP3 H219302 9.617 2.942 12.285 -1.2965 2.5924 1.5579 20910TIP3 OH219303 9.015 7.495 4.003 0.4368 -0.1148 0.3853 20910TIP3 H119304 9.064 7.414 4.016 0.5784 -0.0202 0.4385 20910TIP3 H219305 8.960 7.477 3.926 0.5849 -0.2061 0.3002 20911TIP3 OH219306 1.031 9.165 9.621 -0.0612 0.3137 0.1460 20911TIP3 H119307 1.037 9.192 9.713 1.7753 -0.7066 0.3855 20911TIP3 H219308 1.109 9.202 9.580 0.2468 -0.9676 -0.4926 20912TIP3 OH219309 7.288 4.420 1.925 0.1822 0.0618 0.6910 20912TIP3 H119310 7.341 4.467 1.861 -1.3485 -0.1613 -0.8039 20912TIP3 H219311 7.350 4.362 1.969 1.0149 -1.3771 -2.1015 20913TIP3 OH219312 2.043 2.574 11.317 -0.1217 -0.3698 -0.2694 20913TIP3 H119313 2.035 2.508 11.248 0.8096 1.1015 -1.8431 20913TIP3 H219314 2.120 2.547 11.367 0.4552 -0.2776 -1.1110 20914TIP3 OH219315 3.213 2.957 9.880 0.1136 -0.5025 -0.1135 20914TIP3 H119316 3.269 2.985 9.807 -0.4872 1.0312 -0.0075 20914TIP3 H219317 3.129 2.938 9.840 -0.4106 0.9672 0.2311 20915TIP3 OH219318 7.280 2.654 4.199 -0.2612 0.0018 -0.6328 20915TIP3 H119319 7.359 2.706 4.184 0.1449 -0.4539 -0.1222 20915TIP3 H219320 7.216 2.689 4.137 0.5791 -0.1263 -1.5990 20916TIP3 OH219321 11.322 7.197 10.109 -0.0960 -0.1924 -0.2005 20916TIP3 H119322 11.328 7.213 10.203 0.4589 0.6750 -0.3734 20916TIP3 H219323 11.256 7.260 10.079 -0.2656 -0.4631 -0.3969 20917TIP3 OH219324 10.043 5.843 12.080 0.1467 -0.4538 0.2101 20917TIP3 H119325 10.099 5.766 12.081 -1.6227 -1.8188 -0.9079 20917TIP3 H219326 9.997 5.842 12.164 -0.9082 -1.4532 -0.3566 20918TIP3 OH219327 10.801 3.654 5.117 0.1071 -0.6314 0.3860 20918TIP3 H119328 10.860 3.715 5.073 -0.2495 0.0767 0.8882 20918TIP3 H219329 10.743 3.623 5.048 0.1974 -0.2972 0.1601 20919TIP3 OH219330 5.662 1.363 12.601 -0.0639 0.3522 0.0770 20919TIP3 H119331 5.738 1.417 12.575 -1.7584 2.2175 -1.3188 20919TIP3 H219332 5.673 1.350 12.695 1.9854 0.5440 -0.0776 20920TIP3 OH219333 6.965 1.054 4.384 0.2119 -0.6126 -0.4084 20920TIP3 H119334 7.033 1.000 4.424 -0.7916 0.0000 2.3646 20920TIP3 H219335 6.901 0.992 4.351 -0.0890 -1.1971 1.1926 20921TIP3 OH219336 9.300 8.920 1.906 0.1414 0.0287 -0.7917 20921TIP3 H119337 9.253 8.882 1.980 -1.4707 1.2422 -1.1417 20921TIP3 H219338 9.289 8.855 1.836 -2.9534 1.1396 -1.5145 20922TIP3 OH219339 9.490 0.707 12.016 -0.1264 -0.4563 0.3293 20922TIP3 H119340 9.539 0.660 11.948 2.4810 -1.3538 2.6355 20922TIP3 H219341 9.516 0.799 12.006 2.2686 -0.9174 1.5250 20923TIP3 OH219342 8.189 4.389 12.764 -0.0963 -0.7795 -0.1067 20923TIP3 H119343 8.143 4.439 12.831 0.5809 -0.3152 0.0199 20923TIP3 H219344 8.261 4.446 12.736 0.5502 -1.5889 -0.1238 20924TIP3 OH219345 1.217 9.495 3.719 -0.9325 -0.5642 -0.2844 20924TIP3 H119346 1.188 9.450 3.640 -0.6875 -2.2394 0.5345 20924TIP3 H219347 1.166 9.455 3.790 -0.1937 -0.0445 0.5653 20925TIP3 OH219348 0.631 4.764 2.628 0.3186 0.1540 -0.0723 20925TIP3 H119349 0.676 4.842 2.660 -0.8071 1.2785 -1.1274 20925TIP3 H219350 0.570 4.797 2.563 -1.4351 -1.4004 0.7033 20926TIP3 OH219351 8.357 7.652 10.500 0.0294 0.3161 -0.2489 20926TIP3 H119352 8.356 7.601 10.418 -0.1778 -0.4969 0.2448 20926TIP3 H219353 8.431 7.616 10.549 0.6059 1.2962 -0.3690 20927TIP3 OH219354 8.381 3.454 12.261 0.3343 0.8038 -0.1988 20927TIP3 H119355 8.453 3.466 12.324 1.7489 -0.3588 -1.5106 20927TIP3 H219356 8.356 3.543 12.236 0.6519 1.2528 1.0004 20928TIP3 OH219357 10.754 11.387 11.545 -0.0337 -0.5142 0.3430 20928TIP3 H119358 10.845 11.361 11.562 -0.3856 -1.8772 0.2238 20928TIP3 H219359 10.752 11.481 11.565 1.5434 -0.3257 -0.2221 20929TIP3 OH219360 0.701 0.210 13.208 -0.3486 0.3215 -0.5848 20929TIP3 H119361 0.690 0.150 13.282 1.1712 0.8670 0.1282 20929TIP3 H219362 0.627 0.270 13.214 -1.0559 -0.5460 -0.4110 20930TIP3 OH219363 8.546 2.053 9.038 0.2120 0.2368 -0.5991 20930TIP3 H119364 8.589 2.126 8.994 -0.2185 0.8916 0.0447 20930TIP3 H219365 8.581 1.975 8.996 1.3226 0.7864 -0.7082 20931TIP3 OH219366 6.660 10.978 0.420 -0.6765 0.0890 -0.0114 20931TIP3 H119367 6.611 10.929 0.354 1.1435 -2.0164 0.0893 20931TIP3 H219368 6.617 10.958 0.503 -0.6743 -0.3932 -0.1239 20932TIP3 OH219369 8.976 7.801 1.574 -0.5577 -0.6152 0.3504 20932TIP3 H119370 9.028 7.779 1.652 0.3136 -0.7750 -0.2513 20932TIP3 H219371 9.041 7.808 1.504 -1.4538 -1.9317 -0.6649 20933TIP3 OH219372 6.299 10.705 10.548 -0.3605 0.6037 0.3784 20933TIP3 H119373 6.305 10.636 10.482 -3.4461 0.2361 0.3559 20933TIP3 H219374 6.390 10.723 10.572 0.6817 -1.4946 -1.6217 20934TIP3 OH219375 2.864 2.150 2.331 0.0315 0.1219 -0.0781 20934TIP3 H119376 2.871 2.174 2.423 -0.7296 0.3533 -0.0676 20934TIP3 H219377 2.806 2.217 2.294 -1.2642 -1.0570 -0.2837 20935TIP3 OH219378 9.605 5.865 2.249 -0.5357 0.6448 0.3003 20935TIP3 H119379 9.651 5.858 2.332 -0.7692 -1.3786 0.2992 20935TIP3 H219380 9.530 5.922 2.268 0.0306 1.1233 1.1691 20936TIP3 OH219381 10.449 2.070 4.072 0.5805 -0.7568 0.5032 20936TIP3 H119382 10.485 2.089 3.985 -0.4597 -1.5535 -0.1236 20936TIP3 H219383 10.459 2.152 4.120 -1.2020 0.5722 -1.2164 20937TIP3 OH219384 1.979 7.744 13.087 0.3254 0.1807 -0.3048 20937TIP3 H119385 2.014 7.709 13.005 1.2511 2.7002 -1.0671 20937TIP3 H219386 1.995 7.674 13.151 2.4552 -0.6466 -1.6213 20938TIP3 OH219387 9.676 0.768 3.490 0.4009 -0.1602 0.3871 20938TIP3 H119388 9.594 0.750 3.537 0.6601 -0.3916 0.7663 20938TIP3 H219389 9.655 0.753 3.398 0.0212 -0.2359 0.4834 20939TIP3 OH219390 0.012 6.665 2.300 -0.0808 0.3268 -0.7968 20939TIP3 H119391 -0.013 6.709 2.381 1.0667 -2.0926 1.0050 20939TIP3 H219392 0.059 6.731 2.250 1.2046 1.3194 1.5680 20940TIP3 OH219393 6.910 1.225 11.508 -0.3691 0.2954 0.7913 20940TIP3 H119394 6.994 1.242 11.464 -0.6385 -1.1727 -0.3489 20940TIP3 H219395 6.923 1.142 11.553 -0.7019 0.8867 2.0127 20941TIP3 OH219396 3.841 1.430 4.149 -0.1996 0.4379 -0.3720 20941TIP3 H119397 3.914 1.368 4.148 -0.0010 0.4799 2.5677 20941TIP3 H219398 3.879 1.511 4.183 -1.2367 1.0105 -0.5455 20942TIP3 OH219399 3.078 3.983 3.088 -0.9627 0.0901 0.0390 20942TIP3 H119400 3.006 3.949 3.035 -0.2148 -0.9285 -0.3518 20942TIP3 H219401 3.128 3.906 3.113 -0.4284 0.7125 0.9489 20943TIP3 OH219402 10.764 10.087 0.103 -0.3391 0.5053 0.4701 20943TIP3 H119403 10.776 10.094 0.008 -0.9293 0.7652 0.4077 20943TIP3 H219404 10.812 10.009 0.128 -0.7991 0.0102 -0.1621 20944TIP3 OH219405 2.028 5.986 0.050 -0.3022 0.6369 0.1419 20944TIP3 H119406 2.124 5.987 0.059 0.2834 -1.7990 -3.4103 20944TIP3 H219407 2.000 5.909 0.099 -0.5278 1.5263 1.4406 20945TIP3 OH219408 11.450 11.133 2.766 -0.2107 0.1718 0.2741 20945TIP3 H119409 11.386 11.204 2.764 -0.4105 0.1098 2.4294 20945TIP3 H219410 11.420 11.072 2.698 -0.3320 1.8502 -1.2568 20946TIP3 OH219411 5.680 5.857 11.132 0.3491 -0.4084 0.2341 20946TIP3 H119412 5.771 5.863 11.104 0.4854 -0.5583 0.6449 20946TIP3 H219413 5.637 5.932 11.091 0.4056 -0.9831 -0.9111 20947TIP3 OH219414 4.043 7.984 11.145 0.8884 0.3039 -0.7107 20947TIP3 H119415 4.099 7.911 11.169 1.6163 1.0315 -0.1196 20947TIP3 H219416 4.094 8.032 11.079 0.3292 0.1764 -1.2502 20948TIP3 OH219417 8.016 8.033 10.813 -0.5075 -0.2164 -0.6507 20948TIP3 H119418 8.057 7.949 10.790 2.7493 1.2875 -0.8474 20948TIP3 H219419 8.081 8.078 10.867 -2.1634 2.1989 -0.5186 20949TIP3 OH219420 5.219 0.398 3.851 0.5274 -0.0239 -0.7362 20949TIP3 H119421 5.243 0.455 3.924 0.0510 -1.3424 0.4939 20949TIP3 H219422 5.259 0.440 3.775 2.5280 0.5052 0.5021 20950TIP3 OH219423 4.917 9.144 12.764 -0.0468 0.7622 0.1338 20950TIP3 H119424 4.928 9.076 12.831 0.3892 -1.1000 -1.7172 20950TIP3 H219425 4.823 9.153 12.754 -0.3411 -3.0500 -2.7321 20951TIP3 OH219426 0.051 0.455 2.283 -0.4718 -0.2870 0.0977 20951TIP3 H119427 -0.002 0.376 2.282 -1.3598 0.2924 0.3848 20951TIP3 H219428 0.121 0.438 2.220 -1.8403 -0.4876 -1.4246 20952TIP3 OH219429 3.775 2.278 2.604 -0.2689 -0.3198 -0.3214 20952TIP3 H119430 3.680 2.286 2.609 -0.3105 -0.7365 -0.4544 20952TIP3 H219431 3.805 2.367 2.583 -0.5884 -0.0841 0.1970 20953TIP3 OH219432 11.450 3.813 1.830 -0.0882 0.0206 0.4281 20953TIP3 H119433 11.499 3.894 1.844 -0.7089 0.7463 -1.3050 20953TIP3 H219434 11.469 3.759 1.907 2.2707 0.8387 0.4855 20954TIP3 OH219435 4.096 1.304 3.459 -0.1847 0.1993 -0.3137 20954TIP3 H119436 4.017 1.299 3.406 0.4258 0.7437 -1.3027 20954TIP3 H219437 4.069 1.273 3.545 -1.3040 -0.2806 -0.8195 20955TIP3 OH219438 8.886 0.745 12.437 -0.2105 -0.1132 1.0443 20955TIP3 H119439 8.914 0.684 12.368 -0.6495 1.2042 -0.3500 20955TIP3 H219440 8.930 0.827 12.415 -1.2411 0.6313 1.7078 20956TIP3 OH219441 11.231 5.994 10.451 -0.3356 0.3247 0.2965 20956TIP3 H119442 11.224 5.938 10.528 1.1160 1.0023 0.9522 20956TIP3 H219443 11.323 6.019 10.447 -0.7588 1.8834 -0.5295 20957TIP3 OH219444 2.205 8.433 11.818 -0.3838 0.0402 0.3193 20957TIP3 H119445 2.222 8.525 11.837 0.1449 -0.2486 1.3380 20957TIP3 H219446 2.113 8.420 11.843 -0.3804 0.2221 0.4265 20958TIP3 OH219447 10.217 1.099 11.104 -0.2226 -0.0354 -0.6244 20958TIP3 H119448 10.278 1.120 11.033 0.1546 -0.8880 -0.5628 20958TIP3 H219449 10.177 1.183 11.127 0.9105 0.5417 -0.6894 20959TIP3 OH219450 9.410 2.193 9.420 0.7186 -0.3240 0.4594 20959TIP3 H119451 9.382 2.173 9.509 0.2746 0.4067 0.4887 20959TIP3 H219452 9.475 2.125 9.400 0.4964 -0.7597 1.1685 20960TIP3 OH219453 3.342 1.760 13.334 -0.1839 -0.2464 0.2972 20960TIP3 H119454 3.273 1.709 13.376 1.1266 -0.7143 2.0369 20960TIP3 H219455 3.412 1.764 13.400 0.2553 2.7839 -0.2145 20961TIP3 OH219456 9.162 1.726 3.272 -0.5438 0.2307 -0.3377 20961TIP3 H119457 9.121 1.641 3.286 -0.3819 0.1069 -0.5937 20961TIP3 H219458 9.255 1.710 3.288 -0.6341 0.5990 0.6301 20962TIP3 OH219459 8.191 7.040 11.271 -0.2099 -0.1307 0.6102 20962TIP3 H119460 8.151 6.955 11.253 0.3185 -0.0361 -1.1932 20962TIP3 H219461 8.160 7.097 11.201 0.2725 0.8924 1.1995 20963TIP3 OH219462 7.810 0.228 10.733 -0.4063 0.0646 0.1568 20963TIP3 H119463 7.803 0.324 10.736 0.5401 0.1931 -1.0494 20963TIP3 H219464 7.796 0.201 10.824 1.4634 1.5264 0.9776 20964TIP3 OH219465 8.246 3.222 11.029 -0.3771 -0.0756 0.1185 20964TIP3 H119466 8.318 3.202 11.089 1.3568 0.8644 -1.5513 20964TIP3 H219467 8.184 3.273 11.081 1.5673 1.6066 0.8865 20965TIP3 OH219468 2.224 5.371 5.211 -0.0939 0.5913 -0.3104 20965TIP3 H119469 2.138 5.334 5.191 -0.5265 1.2301 0.3200 20965TIP3 H219470 2.277 5.352 5.133 -0.4880 -0.7534 -0.2714 20966TIP3 OH219471 10.804 3.939 8.907 -0.0704 0.6544 -0.0648 20966TIP3 H119472 10.785 3.858 8.954 -0.2430 1.1503 0.7484 20966TIP3 H219473 10.742 4.002 8.942 -0.0014 1.1202 -0.7578 20967TIP3 OH219474 8.782 4.294 0.303 -0.1205 0.5610 0.4640 20967TIP3 H119475 8.731 4.321 0.379 -1.7135 -0.8421 -0.0283 20967TIP3 H219476 8.770 4.199 0.299 -0.8831 0.6777 -2.0411 20968TIP3 OH219477 3.637 8.462 10.484 -0.0614 -0.5403 -0.2472 20968TIP3 H119478 3.685 8.526 10.433 -1.6322 0.9457 0.0538 20968TIP3 H219479 3.561 8.441 10.431 -1.0907 0.1142 0.9154 20969TIP3 OH219480 11.446 3.278 4.379 0.0887 0.5328 -0.3279 20969TIP3 H119481 11.456 3.214 4.451 -0.5276 0.4824 -0.2790 20969TIP3 H219482 11.491 3.356 4.411 0.2083 0.3632 -0.0709 20970TIP3 OH219483 0.805 6.495 13.169 0.1120 0.2612 0.3993 20970TIP3 H119484 0.832 6.584 13.151 0.8780 0.3455 1.8305 20970TIP3 H219485 0.885 6.443 13.162 -0.0174 -0.0540 1.1715 20971TIP3 OH219486 4.441 7.728 10.280 0.0802 -0.5995 -0.1524 20971TIP3 H119487 4.528 7.706 10.312 -0.5220 -1.2928 1.0933 20971TIP3 H219488 4.382 7.675 10.333 -1.3630 2.6248 1.7907 20972TIP3 OH219489 8.581 9.538 3.714 -0.1658 -0.4928 0.3982 20972TIP3 H119490 8.596 9.584 3.631 -0.3860 1.0221 1.1588 20972TIP3 H219491 8.586 9.607 3.781 -0.3189 -1.6245 1.6214 20973TIP3 OH219492 5.128 5.452 3.537 0.4487 -0.1053 0.0956 20973TIP3 H119493 5.081 5.519 3.487 0.3421 0.7687 1.3274 20973TIP3 H219494 5.065 5.380 3.545 0.5469 -0.3653 -1.1997 20974TIP3 OH219495 2.955 2.478 4.301 -0.2095 -0.5167 -0.3545 20974TIP3 H119496 2.897 2.554 4.302 -0.1015 -0.4317 0.6449 20974TIP3 H219497 2.902 2.407 4.266 -1.4786 -0.8379 1.9818 20975TIP3 OH219498 2.649 0.428 12.586 0.2283 -0.1257 -0.0796 20975TIP3 H119499 2.688 0.469 12.663 -0.1116 -0.6566 0.3862 20975TIP3 H219500 2.723 0.389 12.539 0.4520 0.3170 -0.1031 20976TIP3 OH219501 11.487 3.137 13.488 0.0688 0.3951 0.2339 20976TIP3 H119502 11.405 3.163 13.529 -2.8317 -0.6338 -4.1738 20976TIP3 H219503 11.501 3.047 13.518 -0.6506 0.4390 0.7205 20977TIP3 OH219504 10.602 10.883 0.122 0.2663 0.0084 0.0990 20977TIP3 H119505 10.536 10.834 0.073 0.1131 0.3212 -0.0114 20977TIP3 H219506 10.641 10.942 0.057 -1.7855 2.3914 0.8509 20978TIP3 OH219507 6.274 6.949 13.336 0.4863 0.1152 -0.2372 20978TIP3 H119508 6.200 6.889 13.324 0.8244 -0.1067 -1.3539 20978TIP3 H219509 6.246 7.008 13.406 -1.6560 1.4279 -2.0597 20979TIP3 OH219510 10.880 1.781 10.314 -0.3753 0.5081 -0.6309 20979TIP3 H119511 10.846 1.846 10.375 -0.8557 1.2240 -1.6297 20979TIP3 H219512 10.802 1.746 10.270 -0.1011 -0.5967 -0.2548 20980TIP3 OH219513 10.532 3.493 10.447 -0.2410 0.2039 0.8969 20980TIP3 H119514 10.611 3.448 10.418 -1.4169 -1.5575 0.3044 20980TIP3 H219515 10.526 3.570 10.390 0.9897 0.3222 0.9021 20981TIP3 OH219516 2.681 1.042 0.313 0.3357 -0.2866 0.3698 20981TIP3 H119517 2.661 1.104 0.242 -2.5573 -2.7388 -1.2285 20981TIP3 H219518 2.652 1.087 0.392 -2.1982 0.3055 -0.7813 20982TIP3 OH219519 7.733 10.584 1.881 -0.1770 -0.9484 0.2060 20982TIP3 H119520 7.734 10.658 1.941 0.4751 -0.4800 -0.3684 20982TIP3 H219521 7.651 10.538 1.901 -0.3409 -0.3621 0.9143 20983TIP3 OH219522 11.222 1.254 12.854 -0.1492 -0.3274 -0.0497 20983TIP3 H119523 11.251 1.213 12.773 0.9687 -0.5453 0.4354 20983TIP3 H219524 11.175 1.185 12.901 0.2412 -0.5582 0.0068 20984TIP3 OH219525 6.443 4.223 0.859 -0.2630 -0.7150 -0.4834 20984TIP3 H119526 6.435 4.134 0.893 1.5127 -1.0087 -0.7610 20984TIP3 H219527 6.401 4.219 0.773 -0.5651 -1.1637 -0.3197 20985TIP3 OH219528 8.625 8.800 3.802 0.1873 0.3856 0.1466 20985TIP3 H119529 8.606 8.725 3.857 1.7669 0.0900 0.3244 20985TIP3 H219530 8.718 8.819 3.817 0.1611 1.5183 -0.9258 20986TIP3 OH219531 8.080 5.824 3.556 -0.4222 0.2133 0.2899 20986TIP3 H119532 8.082 5.729 3.561 -1.0785 0.1251 -0.9457 20986TIP3 H219533 8.136 5.846 3.482 -2.4116 0.6185 -1.1521 20987TIP3 OH219534 10.033 10.375 10.976 0.6200 0.0322 0.3057 20987TIP3 H119535 9.999 10.455 10.935 -0.6955 -0.6186 0.0513 20987TIP3 H219536 9.954 10.329 11.006 1.0810 -2.3679 -1.7606 20988TIP3 OH219537 2.523 0.730 3.512 -0.4559 -0.0534 0.2285 20988TIP3 H119538 2.503 0.691 3.427 0.2263 -0.5369 0.2788 20988TIP3 H219539 2.572 0.809 3.492 -1.2791 0.4480 0.1455 20989TIP3 OH219540 10.003 5.563 2.561 0.6701 -0.1062 -0.2720 20989TIP3 H119541 9.968 5.640 2.607 0.7047 0.2346 -0.8113 20989TIP3 H219542 9.958 5.562 2.477 0.8198 -0.5630 -0.3517 20990TIP3 OH219543 10.409 5.722 9.961 0.2725 0.0319 -0.6105 20990TIP3 H119544 10.409 5.810 9.999 -0.9032 0.2077 -0.9767 20990TIP3 H219545 10.342 5.725 9.894 -0.1496 -1.3060 -0.2790 20991TIP3 OH219546 3.992 1.151 0.405 0.5786 -0.2968 -0.1942 20991TIP3 H119547 4.040 1.182 0.482 0.8010 0.1250 -0.5009 20991TIP3 H219548 4.032 1.066 0.385 0.4493 -0.4578 0.2163 20992TIP3 OH219549 4.155 4.466 10.711 -0.0619 0.3034 0.6054 20992TIP3 H119550 4.117 4.397 10.765 -1.3920 1.1715 0.8165 20992TIP3 H219551 4.179 4.535 10.773 2.9107 -0.5876 0.6294 20993TIP3 OH219552 7.801 6.161 12.719 -0.0646 -0.2215 -0.0237 20993TIP3 H119553 7.853 6.196 12.648 0.5042 -0.4596 0.2671 20993TIP3 H219554 7.861 6.105 12.768 -0.8612 -1.3901 -0.3172 20994TIP3 OH219555 7.377 3.234 2.488 0.5896 -0.3507 -0.1749 20994TIP3 H119556 7.433 3.198 2.419 1.3477 -0.1350 0.3177 20994TIP3 H219557 7.292 3.192 2.474 0.8494 -0.6298 -0.9789 20995TIP3 OH219558 8.867 0.256 3.505 0.2390 -0.6164 0.0876 20995TIP3 H119559 8.950 0.294 3.534 -0.1797 0.5304 -0.1774 20995TIP3 H219560 8.884 0.224 3.417 0.1164 0.6383 -0.4107 20996TIP3 OH219561 0.909 3.488 11.160 -0.4666 0.0757 0.3365 20996TIP3 H119562 0.962 3.461 11.235 0.2567 0.7330 0.0752 20996TIP3 H219563 0.822 3.454 11.179 -0.0775 -0.5896 1.0209 20997TIP3 OH219564 0.046 2.796 3.416 0.1276 -0.5266 0.8455 20997TIP3 H119565 0.070 2.738 3.489 1.7233 -0.7074 0.2296 20997TIP3 H219566 0.014 2.737 3.348 0.7743 -0.6001 0.5960 20998TIP3 OH219567 2.957 4.927 5.259 0.4675 0.6440 -0.3342 20998TIP3 H119568 2.908 5.007 5.278 -2.2642 -0.8612 -0.5415 20998TIP3 H219569 2.897 4.874 5.207 2.3227 -1.3952 -0.5324 20999TIP3 OH219570 10.065 1.116 1.814 0.0248 -1.0990 -0.2514 20999TIP3 H119571 10.046 1.058 1.888 0.4718 -0.6430 0.2330 20999TIP3 H219572 10.106 1.193 1.854 -0.1207 -0.6553 -0.9305 21000TIP3 OH219573 0.618 4.956 5.113 -0.4008 0.3931 0.4483 21000TIP3 H119574 0.650 5.026 5.170 2.2164 -0.7461 0.5127 21000TIP3 H219575 0.544 4.919 5.160 -0.3018 1.5542 1.5723 21001TIP3 OH219576 3.081 2.264 12.216 0.1794 0.1734 0.7442 21001TIP3 H119577 3.108 2.281 12.307 -1.1781 -0.8768 1.3830 21001TIP3 H219578 3.060 2.350 12.181 1.0410 0.6328 1.3221 21002TIP3 OH219579 10.412 1.448 10.900 0.2821 0.0337 0.1875 21002TIP3 H119580 10.498 1.477 10.927 0.0271 0.0041 1.0630 21002TIP3 H219581 10.351 1.494 10.958 -0.1632 -1.6746 1.1228 21003TIP3 OH219582 8.792 6.895 4.997 -0.0075 0.1822 0.6994 21003TIP3 H119583 8.728 6.863 4.932 -2.0433 0.9850 2.2138 21003TIP3 H219584 8.832 6.815 5.032 -2.8074 -0.6585 2.2544 21004TIP3 OH219585 1.986 3.117 9.027 0.2148 0.0577 -0.6712 21004TIP3 H119586 1.948 3.074 8.951 -0.1282 1.0524 -1.0671 21004TIP3 H219587 2.076 3.138 9.001 0.9723 -1.8974 0.1137 21005TIP3 OH219588 10.177 4.266 3.155 -0.2923 0.5789 0.7884 21005TIP3 H119589 10.108 4.309 3.105 -1.7388 -2.2729 0.1359 21005TIP3 H219590 10.251 4.261 3.095 -0.5920 0.8462 0.3919 21006TIP3 OH219591 1.615 5.501 2.106 0.2514 -0.1301 -0.4678 21006TIP3 H119592 1.670 5.444 2.054 0.2683 0.6914 -1.3688 21006TIP3 H219593 1.540 5.446 2.130 0.6142 -0.7356 -0.6945 21007TIP3 OH219594 9.333 1.451 9.934 -0.0252 0.4412 -0.3592 21007TIP3 H119595 9.316 1.523 9.994 -0.8559 0.5393 -0.7038 21007TIP3 H219596 9.272 1.382 9.961 0.5702 -0.0387 -0.2073 21008TIP3 OH219597 9.493 7.421 3.409 -0.0912 0.6442 -0.5349 21008TIP3 H119598 9.427 7.388 3.348 -0.2541 1.9689 -1.1042 21008TIP3 H219599 9.536 7.492 3.362 0.0605 1.4323 0.7396 21009TIP3 OH219600 9.910 5.325 12.043 0.0970 0.3833 -0.3377 21009TIP3 H119601 9.987 5.347 12.096 0.3695 0.4330 -0.7512 21009TIP3 H219602 9.859 5.265 12.098 0.0500 0.9449 0.2373 21010TIP3 OH219603 6.873 10.757 8.708 0.1362 -0.2719 0.0925 21010TIP3 H119604 6.954 10.757 8.656 0.0953 3.5493 -0.3080 21010TIP3 H219605 6.804 10.775 8.644 -0.5496 -0.1587 0.8454 21011TIP3 OH219606 2.331 5.909 10.953 0.8308 -0.5390 0.1772 21011TIP3 H119607 2.307 5.817 10.959 2.2775 -0.8646 1.8720 21011TIP3 H219608 2.424 5.911 10.977 1.3780 1.1464 -1.7851 21012TIP3 OH219609 0.436 7.153 13.149 0.2078 0.3730 0.1735 21012TIP3 H119610 0.358 7.188 13.107 0.4420 0.0705 -0.5308 21012TIP3 H219611 0.432 7.059 13.131 0.1971 0.2004 1.0302 21013TIP3 OH219612 5.042 6.459 4.517 0.0951 -0.1966 -0.3009 21013TIP3 H119613 4.979 6.438 4.586 0.7135 -0.9523 0.0579 21013TIP3 H219614 4.998 6.436 4.436 -0.8352 1.1748 -0.2129 21014TIP3 OH219615 1.901 0.240 2.991 0.1548 0.8606 -0.7499 21014TIP3 H119616 1.982 0.201 2.958 -0.9925 -2.2250 -0.2850 21014TIP3 H219617 1.916 0.251 3.084 -0.2716 -0.8351 -0.4402 21015TIP3 OH219618 2.035 7.538 3.269 -0.2740 -0.2905 -0.9395 21015TIP3 H119619 1.992 7.619 3.296 -0.0723 -0.6893 0.6951 21015TIP3 H219620 2.129 7.558 3.272 -0.1724 -0.7881 0.3808 21016TIP3 OH219621 10.808 3.457 12.016 0.0127 0.4206 0.1508 21016TIP3 H119622 10.808 3.402 12.095 1.0427 1.6573 1.0366 21016TIP3 H219623 10.762 3.404 11.951 -0.1420 -0.9690 1.3363 21017TIP3 OH219624 7.216 7.438 3.672 0.0701 0.1775 0.1586 21017TIP3 H119625 7.202 7.382 3.596 -2.7299 -2.1223 2.1640 21017TIP3 H219626 7.186 7.525 3.644 -0.1939 -0.4206 -1.5269 21018TIP3 OH219627 2.760 11.249 9.798 0.1311 -0.6670 -0.1475 21018TIP3 H119628 2.751 11.299 9.718 -0.5775 -1.2967 -0.4769 21018TIP3 H219629 2.838 11.284 9.840 0.0167 0.2571 -0.6806 21019TIP3 OH219630 7.601 3.193 10.665 0.0642 -0.2334 -0.3258 21019TIP3 H119631 7.625 3.149 10.584 -0.5843 -0.5773 -0.3389 21019TIP3 H219632 7.507 3.207 10.658 0.0557 0.0247 0.2293 21020TIP3 OH219633 2.068 7.748 0.239 0.6133 -0.6296 -0.1535 21020TIP3 H119634 2.015 7.797 0.301 -0.4673 -0.3443 -1.2646 21020TIP3 H219635 2.098 7.814 0.176 2.2446 -0.7926 0.3826 21021TIP3 OH219636 3.781 8.145 5.006 0.0400 0.3038 -0.1579 21021TIP3 H119637 3.780 8.241 5.011 2.9919 0.3703 1.5963 21021TIP3 H219638 3.701 8.118 5.051 -0.3095 1.9418 0.2826 21022TIP3 OH219639 3.962 8.889 9.343 0.1270 -0.5009 0.3034 21022TIP3 H119640 4.017 8.818 9.377 -1.4822 -1.4515 0.9990 21022TIP3 H219641 3.961 8.954 9.413 0.9637 -0.1300 -0.0176 21023TIP3 OH219642 8.512 1.426 1.027 0.3791 0.1992 0.1395 21023TIP3 H119643 8.595 1.474 1.029 0.6615 -0.1881 -1.1845 21023TIP3 H219644 8.537 1.335 1.044 0.3646 -0.0682 -1.1952 21024TIP3 OH219645 4.326 2.778 11.599 0.0790 -0.2380 -0.0794 21024TIP3 H119646 4.396 2.778 11.534 -0.3663 1.5345 -0.6113 21024TIP3 H219647 4.354 2.841 11.665 -1.5124 1.4904 -0.9379 21025TIP3 OH219648 1.318 2.931 1.181 0.0675 0.3768 0.5029 21025TIP3 H119649 1.350 2.961 1.266 0.1411 -1.2280 1.0659 21025TIP3 H219650 1.276 2.847 1.199 -0.9531 0.5563 -0.8717 21026TIP3 OH219651 5.002 10.930 3.095 -0.1020 -0.4287 0.0145 21026TIP3 H119652 4.983 11.018 3.064 1.1567 0.0283 0.4526 21026TIP3 H219653 5.009 10.877 3.016 4.2510 0.9469 -0.8074 21027TIP3 OH219654 9.283 6.142 1.260 -0.4955 -0.0740 -0.0922 21027TIP3 H119655 9.267 6.110 1.349 -0.4624 0.0436 -0.0444 21027TIP3 H219656 9.370 6.110 1.238 0.4478 1.7939 0.7644 21028TIP3 OH219657 2.227 4.046 0.754 -0.3603 -0.6755 0.0412 21028TIP3 H119658 2.185 4.128 0.729 -0.6741 -1.2618 -1.4706 21028TIP3 H219659 2.164 4.004 0.813 -0.7826 -0.4042 -0.2083 21029TIP3 OH219660 9.513 3.386 8.981 0.1610 0.5678 -0.3237 21029TIP3 H119661 9.513 3.419 8.891 -0.1310 1.1540 -0.1167 21029TIP3 H219662 9.443 3.321 8.982 1.1920 -0.5954 -0.9115 21030TIP3 OH219663 6.829 5.447 10.793 0.2753 -0.1743 -0.3862 21030TIP3 H119664 6.837 5.535 10.831 1.0417 0.4431 -1.9085 21030TIP3 H219665 6.910 5.435 10.744 0.3859 -1.9407 0.1812 21031TIP3 OH219666 5.844 7.314 12.752 -0.3522 0.4476 0.2263 21031TIP3 H119667 5.801 7.285 12.672 -1.5624 -0.4277 1.1574 21031TIP3 H219668 5.869 7.233 12.797 -1.7173 0.8301 1.7737 21032TIP3 OH219669 2.966 5.302 4.359 0.2728 0.3096 -0.2596 21032TIP3 H119670 2.980 5.244 4.433 -1.6574 -0.5745 -0.5148 21032TIP3 H219671 2.946 5.387 4.398 1.8067 0.5006 0.1448 21033TIP3 OH219672 10.676 4.627 10.669 0.0531 -0.2659 0.0791 21033TIP3 H119673 10.660 4.537 10.697 -0.0128 -0.7994 -1.5491 21033TIP3 H219674 10.590 4.670 10.676 -0.3306 -0.8522 -0.8694 21034TIP3 OH219675 8.719 5.180 9.681 0.4459 0.3118 -0.1896 21034TIP3 H119676 8.752 5.141 9.762 0.5331 -1.7697 -1.1709 21034TIP3 H219677 8.662 5.113 9.643 1.2313 0.8063 -2.3701 21035TIP3 OH219678 6.629 8.840 0.667 -0.4737 -0.3475 -0.6304 21035TIP3 H119679 6.617 8.772 0.734 2.1787 -0.5974 -0.2852 21035TIP3 H219680 6.684 8.798 0.601 0.7886 1.2826 -0.6563 21036TIP3 OH219681 1.399 5.570 11.911 0.0659 0.1272 -0.4551 21036TIP3 H119682 1.449 5.550 11.991 1.6930 2.4669 -0.7729 21036TIP3 H219683 1.423 5.500 11.850 -0.2731 -1.0309 0.6926 21037TIP3 OH219684 6.567 5.022 11.856 -0.3498 0.4917 -0.0601 21037TIP3 H119685 6.528 5.042 11.941 1.0001 0.1441 0.6796 21037TIP3 H219686 6.649 4.977 11.878 -1.6185 -2.8727 -1.5449 21038TIP3 OH219687 6.261 8.809 12.008 0.3981 0.2663 0.2021 21038TIP3 H119688 6.266 8.795 12.102 2.3205 0.7277 0.2173 21038TIP3 H219689 6.220 8.895 11.998 0.2422 0.2387 0.6242 21039TIP3 OH219690 4.057 10.300 9.501 0.0827 0.6259 -0.1085 21039TIP3 H119691 3.976 10.338 9.536 0.0248 1.4781 -1.1294 21039TIP3 H219692 4.068 10.341 9.415 0.6955 -0.7544 -0.7197 21040TIP3 OH219693 0.318 2.998 11.583 0.2857 0.6211 0.0624 21040TIP3 H119694 0.380 2.943 11.535 -0.6241 0.4719 -0.9609 21040TIP3 H219695 0.372 3.069 11.617 1.4599 -0.8105 1.3227 21041TIP3 OH219696 8.578 11.504 3.635 0.3170 -0.0538 -0.8423 21041TIP3 H119697 8.624 11.577 3.676 -0.7140 0.0507 0.1917 21041TIP3 H219698 8.642 11.433 3.633 0.5392 0.0770 0.5982 21042TIP3 OH219699 10.129 10.927 1.435 -0.6591 0.2755 0.7023 21042TIP3 H119700 10.187 10.852 1.428 0.9537 1.5802 -0.6996 21042TIP3 H219701 10.056 10.896 1.490 -0.0585 -2.2657 0.1887 21043TIP3 OH219702 1.303 5.022 13.261 0.0031 0.5182 -0.1095 21043TIP3 H119703 1.372 5.074 13.302 -0.2396 1.9285 -1.4092 21043TIP3 H219704 1.326 4.931 13.281 1.5245 1.0267 0.5671 21044TIP3 OH219705 9.485 5.218 11.072 -0.5135 0.4553 0.2173 21044TIP3 H119706 9.578 5.206 11.090 -0.5348 1.5908 1.2836 21044TIP3 H219707 9.442 5.202 11.156 -1.3981 -0.9543 -0.4678 21045TIP3 OH219708 3.189 7.504 9.202 -0.2256 -0.0667 0.1701 21045TIP3 H119709 3.143 7.448 9.139 -0.6382 1.6316 -1.1119 21045TIP3 H219710 3.254 7.550 9.150 1.1969 -0.5114 1.5012 21046TIP3 OH219711 5.931 0.667 0.413 0.2283 -0.7877 0.0327 21046TIP3 H119712 5.889 0.693 0.331 0.4153 -1.2434 -0.2065 21046TIP3 H219713 6.019 0.640 0.389 1.1168 1.2927 0.6850 21047TIP3 OH219714 5.056 3.674 11.790 0.5437 -0.3326 0.1967 21047TIP3 H119715 5.001 3.699 11.865 -1.4036 -1.5650 -0.7222 21047TIP3 H219716 5.143 3.704 11.813 -0.1443 0.0595 2.6007 21048TIP3 OH219717 1.300 2.188 2.155 0.1677 -0.3223 0.4870 21048TIP3 H119718 1.300 2.278 2.124 0.9150 0.1530 1.7626 21048TIP3 H219719 1.226 2.147 2.110 -1.5296 1.5024 1.4438 21049TIP3 OH219720 4.105 2.019 3.448 -0.2054 -0.4009 0.2215 21049TIP3 H119721 4.146 2.092 3.494 -0.9645 -0.8980 1.7744 21049TIP3 H219722 4.012 2.044 3.443 -0.2345 -0.6453 -0.4848 21050TIP3 OH219723 10.674 1.180 13.166 -0.0192 0.3395 0.0234 21050TIP3 H119724 10.693 1.183 13.072 -0.3861 0.2143 -0.0536 21050TIP3 H219725 10.749 1.135 13.205 0.3345 0.7658 -0.1580 21051TIP3 OH219726 3.633 8.276 0.295 0.2378 -0.6723 0.3643 21051TIP3 H119727 3.599 8.187 0.295 1.0871 -1.0093 1.0912 21051TIP3 H219728 3.637 8.300 0.388 0.4964 -0.0602 0.2025 21052TIP3 OH219729 2.966 4.839 13.013 0.0109 -0.4805 -0.3836 21052TIP3 H119730 2.981 4.754 13.054 1.6047 0.1282 0.3852 21052TIP3 H219731 3.012 4.834 12.930 0.6679 -0.1769 -0.0510 21053TIP3 OH219732 9.304 11.246 1.204 -0.0961 0.4777 0.6191 21053TIP3 H119733 9.323 11.168 1.256 0.6546 -0.1700 -0.5778 21053TIP3 H219734 9.215 11.231 1.171 -0.5027 0.8062 1.5158 21054TIP3 OH219735 0.358 7.671 2.193 -0.2833 0.1065 0.3105 21054TIP3 H119736 0.294 7.638 2.129 1.1511 -0.1311 -1.0660 21054TIP3 H219737 0.312 7.742 2.238 -1.7249 -0.4762 -0.1770 21055TIP3 OH219738 8.552 8.354 1.678 0.3410 0.5972 0.2268 21055TIP3 H119739 8.645 8.332 1.673 -0.0253 -1.2800 0.8327 21055TIP3 H219740 8.530 8.341 1.770 -1.3570 -3.0246 -0.5175 21056TIP3 OH219741 9.959 3.285 3.686 0.3381 -0.3296 -0.9965 21056TIP3 H119742 9.982 3.229 3.613 0.4927 0.6410 -1.7150 21056TIP3 H219743 9.947 3.372 3.647 0.4310 0.2106 0.1285 21057TIP3 OH219744 4.018 7.300 0.192 0.0691 -0.3264 -0.2274 21057TIP3 H119745 4.035 7.278 0.283 -0.4681 -0.7839 -0.2361 21057TIP3 H219746 3.930 7.337 0.191 0.9742 1.9713 -0.2005 21058TIP3 OH219747 8.587 0.991 9.200 -0.7437 0.7819 0.2425 21058TIP3 H119748 8.645 0.958 9.269 -0.1529 1.0896 -0.1037 21058TIP3 H219749 8.630 1.070 9.168 -2.0850 1.8522 0.9917 21059TIP3 OH219750 1.771 8.823 1.217 0.5756 -0.2821 -0.5280 21059TIP3 H119751 1.733 8.807 1.303 1.0889 -0.0387 -0.2524 21059TIP3 H219752 1.841 8.759 1.209 1.4872 0.6377 -0.1472 21060TIP3 OH219753 4.082 10.957 1.326 0.2552 -0.9399 -0.1453 21060TIP3 H119754 4.177 10.953 1.321 0.3412 0.8801 -0.7020 21060TIP3 H219755 4.064 11.009 1.404 -0.2497 -0.4570 -0.5741 21061TIP3 OH219756 9.395 2.391 0.215 0.1588 -0.2597 -0.0480 21061TIP3 H119757 9.389 2.463 0.153 0.4273 1.0988 1.4312 21061TIP3 H219758 9.483 2.355 0.203 1.0910 1.4927 1.0603 21062TIP3 OH219759 10.735 7.395 2.491 0.3292 0.0681 0.2960 21062TIP3 H119760 10.662 7.348 2.533 -2.1245 -0.0213 -3.6278 21062TIP3 H219761 10.800 7.327 2.473 -0.2926 -0.5830 0.4632 21063TIP3 OH219762 8.237 1.938 12.899 -0.2756 -0.0022 -0.4110 21063TIP3 H119763 8.212 1.883 12.825 0.7932 -0.8008 -0.2023 21063TIP3 H219764 8.211 1.889 12.977 1.7946 -0.8679 -0.1866 21064TIP3 OH219765 9.551 8.514 0.949 -0.0678 0.6280 -0.0767 21064TIP3 H119766 9.516 8.425 0.951 -1.3216 1.1036 1.5304 21064TIP3 H219767 9.636 8.507 0.994 0.0024 0.1832 -0.2747 21065TIP3 OH219768 1.717 6.455 1.062 0.0470 0.0277 0.4697 21065TIP3 H119769 1.788 6.515 1.083 0.4672 -0.5775 0.8051 21065TIP3 H219770 1.681 6.430 1.147 -1.0545 0.8873 0.2829 21066TIP3 OH219771 11.058 9.587 9.009 0.0342 -0.0967 0.5619 21066TIP3 H119772 10.984 9.629 8.964 1.3664 1.3972 -0.3685 21066TIP3 H219773 11.111 9.550 8.938 0.5528 -0.4911 1.1437 21067TIP3 OH219774 10.388 10.571 3.655 -0.0803 0.5878 0.5990 21067TIP3 H119775 10.364 10.640 3.594 0.2793 -1.4937 -2.1365 21067TIP3 H219776 10.305 10.527 3.676 -0.1000 0.7537 0.8639 21068TIP3 OH219777 6.195 5.342 1.446 0.0997 0.0515 0.5528 21068TIP3 H119778 6.195 5.248 1.465 2.7795 -0.4333 -1.2725 21068TIP3 H219779 6.103 5.366 1.442 -0.6505 -2.4023 1.4409 21069TIP3 OH219780 3.590 10.631 11.368 -0.1550 0.4520 -0.9257 21069TIP3 H119781 3.501 10.639 11.403 0.3989 -1.9047 1.3359 21069TIP3 H219782 3.638 10.703 11.408 -0.6316 0.6885 -0.7666 21070TIP3 OH219783 0.059 3.265 4.224 -0.4525 0.2008 -0.4292 21070TIP3 H119784 0.065 3.177 4.262 -0.1701 -0.1218 -1.2145 21070TIP3 H219785 -0.022 3.301 4.260 -1.5311 -1.0690 -1.5289 21071TIP3 OH219786 3.104 5.111 0.659 0.2607 -0.5223 -0.4578 21071TIP3 H119787 3.069 5.166 0.729 -0.4423 0.2019 -1.3520 21071TIP3 H219788 3.031 5.101 0.598 0.0119 -3.3430 0.1702 21072TIP3 OH219789 0.141 3.146 10.675 0.3797 -0.8996 0.5864 21072TIP3 H119790 0.109 3.154 10.585 2.2003 0.1696 -0.0325 21072TIP3 H219791 0.156 3.053 10.687 0.2400 -1.0435 -0.2865 21073TIP3 OH219792 3.183 7.249 2.631 -0.0071 -0.2124 0.3015 21073TIP3 H119793 3.147 7.269 2.544 0.1005 -1.9915 -0.1969 21073TIP3 H219794 3.206 7.156 2.626 1.7236 0.1005 1.6490 21074TIP3 OH219795 8.668 0.059 9.069 0.0994 -0.1906 -0.1878 21074TIP3 H119796 8.656 -0.033 9.048 0.4134 0.0838 -1.6796 21074TIP3 H219797 8.722 0.094 8.998 0.5269 1.0110 0.6760 21075TIP3 OH219798 10.526 5.936 13.228 -0.0465 0.0777 -0.3108 21075TIP3 H119799 10.466 5.918 13.301 0.2489 -2.9299 -0.6732 21075TIP3 H219800 10.613 5.930 13.267 0.1344 2.1803 -0.2524 21076TIP3 OH219801 7.278 4.374 12.865 -0.1065 0.1049 -0.2096 21076TIP3 H119802 7.333 4.416 12.932 0.2924 -1.2977 0.3749 21076TIP3 H219803 7.309 4.410 12.782 1.1769 -0.0636 0.1742 21077TIP3 OH219804 3.866 1.579 3.879 -0.7884 0.5538 -0.2630 21077TIP3 H119805 3.958 1.597 3.901 0.0738 -0.3409 -2.8229 21077TIP3 H219806 3.839 1.514 3.943 -0.0172 1.5929 1.1953 21078TIP3 OH219807 9.667 6.386 2.624 -0.0073 0.5571 0.1087 21078TIP3 H119808 9.683 6.296 2.597 -0.3826 0.7358 -0.7233 21078TIP3 H219809 9.592 6.380 2.684 -0.8493 0.4492 -0.9304 21079TIP3 OH219810 10.959 2.866 13.015 -0.1623 0.2042 0.0236 21079TIP3 H119811 10.944 2.915 13.095 2.4813 0.0671 0.7102 21079TIP3 H219812 10.923 2.779 13.033 -0.5095 0.4712 0.6536 21080TIP3 OH219813 7.653 7.017 11.573 0.0602 0.8756 -0.0239 21080TIP3 H119814 7.623 7.106 11.553 -0.3152 0.6569 -0.4310 21080TIP3 H219815 7.605 6.961 11.513 -0.1255 0.3362 0.6090 21081TIP3 OH219816 10.504 0.408 2.866 -0.0190 0.3428 -0.5752 21081TIP3 H119817 10.492 0.503 2.870 -0.7482 0.2229 1.0270 21081TIP3 H219818 10.595 0.396 2.841 0.0892 1.4630 -0.7771 21082TIP3 OH219819 6.364 1.625 2.222 0.3477 0.5697 0.3089 21082TIP3 H119820 6.335 1.579 2.143 -1.2769 0.9905 0.6129 21082TIP3 H219821 6.344 1.717 2.205 -0.6757 0.5933 1.4386 21083TIP3 OH219822 7.489 5.582 11.028 -0.6162 -0.1021 -0.2235 21083TIP3 H119823 7.397 5.558 11.030 -0.7164 0.2074 -1.0926 21083TIP3 H219824 7.535 5.499 11.042 -1.0127 -0.1685 0.8520 21084TIP3 OH219825 5.334 8.099 2.444 -0.2134 0.1383 0.0511 21084TIP3 H119826 5.276 8.071 2.515 1.1961 0.5272 1.3899 21084TIP3 H219827 5.400 8.031 2.438 0.4293 0.7582 0.0043 21085TIP3 OH219828 6.745 6.555 9.534 0.5117 -0.1539 0.2551 21085TIP3 H119829 6.650 6.538 9.532 0.7519 -1.5970 -0.4321 21085TIP3 H219830 6.783 6.470 9.556 1.6354 0.5504 1.1178 21086TIP3 OH219831 9.278 2.236 3.895 0.0768 -0.0352 -0.1017 21086TIP3 H119832 9.254 2.188 3.816 2.6015 0.9189 -1.5337 21086TIP3 H219833 9.221 2.313 3.894 -0.8770 -0.7245 -0.2063 21087TIP3 OH219834 10.906 3.278 9.671 -0.1798 -0.1379 0.4144 21087TIP3 H119835 10.869 3.349 9.723 -0.0221 -0.2386 0.6691 21087TIP3 H219836 10.976 3.243 9.726 -0.2681 -0.4986 0.2990 21088TIP3 OH219837 9.516 8.504 9.708 0.7361 -0.3792 -0.1094 21088TIP3 H119838 9.590 8.564 9.700 1.7380 -1.4508 0.6088 21088TIP3 H219839 9.536 8.434 9.645 0.0705 -0.4162 -0.2810 21089TIP3 OH219840 2.877 11.338 4.554 -0.7570 -0.3685 -0.4184 21089TIP3 H119841 2.945 11.276 4.527 -0.0735 0.5122 -0.7631 21089TIP3 H219842 2.881 11.337 4.650 -0.2127 -0.2801 -0.4343 21090TIP3 OH219843 3.885 2.957 0.349 -0.6784 0.1892 0.0477 21090TIP3 H119844 3.858 2.886 0.407 2.0257 -1.5098 -0.5795 21090TIP3 H219845 3.877 2.920 0.261 -0.9182 1.2990 -0.4126 21091TIP3 OH219846 4.153 7.182 4.588 -0.1704 -0.2421 0.2372 21091TIP3 H119847 4.207 7.103 4.591 -1.4400 -1.1957 -0.9265 21091TIP3 H219848 4.096 7.174 4.664 0.3215 0.0416 0.6458 21092TIP3 OH219849 5.688 4.214 3.012 0.5508 -0.1005 -0.6258 21092TIP3 H119850 5.766 4.256 3.047 0.2977 0.4067 -0.6675 21092TIP3 H219851 5.657 4.273 2.943 0.4214 -0.5518 -0.9647 21093TIP3 OH219852 9.931 2.638 4.649 -0.0856 -0.1518 0.1170 21093TIP3 H119853 9.923 2.550 4.612 -1.2878 -0.1340 0.2999 21093TIP3 H219854 10.022 2.643 4.679 1.0579 -0.0971 -2.9743 21094TIP3 OH219855 2.065 1.947 2.751 0.2266 -0.1987 -0.2468 21094TIP3 H119856 2.028 1.861 2.769 1.2434 -0.7683 -0.8422 21094TIP3 H219857 2.116 1.968 2.829 0.8890 -0.6322 -0.5627 21095TIP3 OH219858 2.710 4.876 3.928 0.4748 0.3565 0.3833 21095TIP3 H119859 2.659 4.873 3.846 -0.6781 0.2383 1.0827 21095TIP3 H219860 2.677 4.953 3.974 0.9849 0.3155 0.8262 21096TIP3 OH219861 9.088 5.182 1.331 -0.4916 -0.0749 -0.2650 21096TIP3 H119862 9.001 5.205 1.364 -0.0772 1.4294 -0.1574 21096TIP3 H219863 9.093 5.222 1.245 -1.0293 -2.7945 -1.6622 21097TIP3 OH219864 2.081 1.140 9.759 -0.1256 0.2384 0.6850 21097TIP3 H119865 2.030 1.181 9.829 -1.0272 -0.8615 0.7091 21097TIP3 H219866 2.040 1.172 9.678 0.4682 0.9549 0.6550 21098TIP3 OH219867 11.554 1.370 0.252 0.1872 -0.0418 -0.1997 21098TIP3 H119868 11.500 1.395 0.327 0.3666 -1.1292 0.3157 21098TIP3 H219869 11.522 1.282 0.228 -1.0929 0.9610 -2.5577 21099TIP3 OH219870 4.385 6.929 3.443 0.3924 0.3646 0.1505 21099TIP3 H119871 4.456 6.891 3.392 -0.2782 -1.2994 0.3854 21099TIP3 H219872 4.389 7.023 3.424 1.6880 0.1092 -1.0021 21100TIP3 OH219873 1.420 5.606 1.637 -0.1771 0.0365 -0.0294 21100TIP3 H119874 1.481 5.583 1.566 -0.2389 1.0167 -0.4168 21100TIP3 H219875 1.346 5.646 1.592 -0.1655 0.7812 0.5971 21101TIP3 OH219876 1.183 1.366 4.836 -0.4505 0.3716 -0.0699 21101TIP3 H119877 1.101 1.392 4.879 0.6020 1.3667 1.4504 21101TIP3 H219878 1.176 1.271 4.826 -0.7479 0.0550 2.4416 21102TIP3 OH219879 0.148 11.333 0.888 -0.2601 -0.2979 0.2947 21102TIP3 H119880 0.127 11.241 0.905 1.3812 -0.3099 2.8488 21102TIP3 H219881 0.141 11.343 0.793 -3.6075 -2.2027 0.1946 21103TIP3 OH219882 7.050 8.628 4.022 0.3223 0.2297 0.4093 21103TIP3 H119883 7.023 8.536 4.014 0.2828 0.3209 -0.6470 21103TIP3 H219884 7.145 8.623 4.036 0.3918 0.0253 -0.0796 21104TIP3 OH219885 4.629 9.014 1.590 -0.0254 0.3430 -0.0344 21104TIP3 H119886 4.659 8.995 1.501 -2.8383 1.2019 -1.2509 21104TIP3 H219887 4.610 9.108 1.589 0.5822 0.5194 1.7305 21105TIP3 OH219888 8.389 1.612 4.027 -0.1580 0.5447 0.3378 21105TIP3 H119889 8.478 1.620 4.060 0.5789 0.6675 -1.5167 21105TIP3 H219890 8.376 1.691 3.974 -0.5180 -0.5029 -1.2079 21106TIP3 OH219891 11.034 8.307 12.193 -0.1162 0.1085 0.3860 21106TIP3 H119892 11.071 8.344 12.113 -1.4871 -0.3984 -0.5101 21106TIP3 H219893 10.969 8.244 12.163 -1.8722 1.1078 1.9074 21107TIP3 OH219894 8.070 5.291 2.961 0.0852 -0.3196 -0.1854 21107TIP3 H119895 8.039 5.344 2.888 0.0575 0.4876 0.4070 21107TIP3 H219896 8.043 5.339 3.039 0.2008 -1.1258 0.3593 21108TIP3 OH219897 6.478 7.644 11.825 -0.4017 0.5948 -0.1450 21108TIP3 H119898 6.424 7.571 11.794 -0.1265 -0.9574 2.6771 21108TIP3 H219899 6.416 7.705 11.865 -0.3217 -0.0604 1.0195 21109TIP3 OH219900 4.832 4.438 10.087 -0.0600 0.6512 0.3379 21109TIP3 H119901 4.749 4.397 10.063 -0.3020 0.3158 1.6658 21109TIP3 H219902 4.893 4.365 10.094 -0.0431 0.7209 0.9190 21110TIP3 OH219903 1.775 5.817 4.444 -0.0016 0.4382 -0.1813 21110TIP3 H119904 1.737 5.900 4.415 -0.5869 0.2510 0.0340 21110TIP3 H219905 1.761 5.757 4.371 0.4456 0.5288 -0.3476 21111TIP3 OH219906 11.012 5.165 2.066 0.1724 -0.1662 0.5175 21111TIP3 H119907 10.935 5.130 2.111 -0.1464 2.0144 1.8232 21111TIP3 H219908 10.998 5.146 1.974 -1.9508 0.1772 0.7262 21112TIP3 OH219909 9.051 5.290 13.333 -0.0224 0.6710 -1.3796 21112TIP3 H119910 8.993 5.244 13.394 -0.8686 4.3304 0.9078 21112TIP3 H219911 8.995 5.310 13.258 0.0090 -0.8043 -1.8244 21113TIP3 OH219912 8.103 9.410 0.698 0.0244 0.3602 -0.0111 21113TIP3 H119913 8.039 9.345 0.666 0.1978 -0.0178 0.3988 21113TIP3 H219914 8.185 9.384 0.657 -0.4742 2.2547 -2.5008 21114TIP3 OH219915 5.461 1.453 3.179 -0.0226 -0.5835 -0.0220 21114TIP3 H119916 5.484 1.534 3.224 0.0637 -1.2274 1.1231 21114TIP3 H219917 5.420 1.399 3.246 -2.3150 -0.5906 -1.3265 21115TIP3 OH219918 6.884 6.534 10.048 -0.5411 -0.3159 -0.0729 21115TIP3 H119919 6.920 6.544 10.135 1.2939 -0.6800 -0.7493 21115TIP3 H219920 6.862 6.623 10.020 -0.7569 -0.1600 0.5811 21116TIP3 OH219921 7.393 0.624 9.486 0.1659 0.3897 -0.6533 21116TIP3 H119922 7.483 0.656 9.485 0.3524 0.3048 2.6891 21116TIP3 H219923 7.398 0.540 9.531 -1.6744 0.8813 0.5993 21117TIP3 OH219924 2.607 2.678 9.332 -0.1484 -0.7260 0.3645 21117TIP3 H119925 2.702 2.674 9.344 0.2649 -0.3012 -2.1098 21117TIP3 H219926 2.579 2.758 9.376 0.4831 -1.2291 1.7377 21118TIP3 OH219927 0.080 6.501 11.556 0.5272 -0.0855 -0.0100 21118TIP3 H119928 0.109 6.455 11.635 -2.1751 2.0602 2.4507 21118TIP3 H219929 0.073 6.593 11.582 -0.9172 0.6539 -2.6047 21119TIP3 OH219930 8.078 3.926 3.286 -0.5175 -0.3953 -1.3318 21119TIP3 H119931 8.125 3.848 3.318 0.3791 1.2563 1.8191 21119TIP3 H219932 8.145 3.978 3.243 -1.0483 -1.1528 -3.1438 21120TIP3 OH219933 2.097 2.447 11.982 0.0146 0.5730 -0.3272 21120TIP3 H119934 2.074 2.354 11.981 0.1343 0.5471 -0.6048 21120TIP3 H219935 2.014 2.492 11.996 -0.5100 0.5727 -3.0537 21121TIP3 OH219936 8.453 2.774 12.332 0.0859 -0.2568 0.2015 21121TIP3 H119937 8.496 2.812 12.256 -1.0698 -0.1958 -0.4333 21121TIP3 H219938 8.369 2.741 12.299 -0.8988 0.6968 1.6270 21122TIP3 OH219939 7.747 6.830 1.173 -0.0950 0.4747 -0.0739 21122TIP3 H119940 7.833 6.815 1.134 0.2888 -2.5607 1.6297 21122TIP3 H219941 7.688 6.839 1.098 1.0030 -2.3596 -1.3985 21123TIP3 OH219942 10.193 9.116 10.276 -0.0196 -0.2659 -0.5285 21123TIP3 H119943 10.248 9.062 10.333 0.2032 0.2589 -0.2363 21123TIP3 H219944 10.104 9.104 10.309 0.1418 0.2484 0.1107 21124TIP3 OH219945 11.484 2.870 13.581 -0.4258 -0.2214 -0.6331 21124TIP3 H119946 11.532 2.839 13.505 -1.3496 1.4949 -2.0039 21124TIP3 H219947 11.398 2.827 13.575 -0.1595 -0.8687 0.0399 21125TIP3 OH219948 6.794 4.763 11.516 0.1962 0.0293 -0.1673 21125TIP3 H119949 6.799 4.758 11.421 2.7662 -0.8594 -0.0607 21125TIP3 H219950 6.879 4.797 11.543 -0.6476 0.7513 1.8136 21126TIP3 OH219951 4.581 0.528 1.627 0.3053 0.1185 -0.3642 21126TIP3 H119952 4.509 0.585 1.654 0.7107 0.8842 -0.8696 21126TIP3 H219953 4.652 0.588 1.606 0.8989 -0.6044 -0.4428 21127TIP3 OH219954 0.061 0.906 0.887 -0.2971 0.2788 0.4967 21127TIP3 H119955 0.117 0.844 0.841 -1.5263 0.2001 -0.9875 21127TIP3 H219956 0.075 0.989 0.840 -1.8552 0.1131 -0.3099 21128TIP3 OH219957 2.748 10.272 1.755 0.0559 -0.3620 0.0364 21128TIP3 H119958 2.789 10.356 1.738 0.4103 -0.4027 0.6607 21128TIP3 H219959 2.655 10.286 1.736 -0.0136 0.3846 0.8695 21129TIP3 OH219960 4.542 1.609 1.194 0.5932 0.2540 -0.6404 21129TIP3 H119961 4.550 1.590 1.288 0.7022 -0.0402 -0.7070 21129TIP3 H219962 4.484 1.540 1.161 -1.1918 1.5865 -0.4063 21130TIP3 OH219963 7.494 5.686 2.329 0.0689 -0.1166 -0.2578 21130TIP3 H119964 7.481 5.607 2.277 -1.4107 -0.7861 1.0364 21130TIP3 H219965 7.524 5.653 2.414 0.9235 0.8345 -0.1730 21131TIP3 OH219966 9.851 9.368 1.295 -0.7394 -0.1786 0.0055 21131TIP3 H119967 9.921 9.429 1.315 -1.5221 1.2175 -1.3735 21131TIP3 H219968 9.874 9.331 1.210 -0.5951 -1.3732 0.5358 21132TIP3 OH219969 9.511 7.142 12.794 -0.5336 0.4632 0.1949 21132TIP3 H119970 9.508 7.048 12.775 -1.9185 0.5790 -0.3027 21132TIP3 H219971 9.529 7.147 12.888 2.2275 -0.2144 -0.2266 21133TIP3 OH219972 10.710 0.311 13.263 -0.5605 0.6115 0.4231 21133TIP3 H119973 10.636 0.299 13.322 1.1244 -0.4080 2.4642 21133TIP3 H219974 10.725 0.405 13.261 -2.0525 0.8660 -0.2823 21134TIP3 OH219975 3.918 6.136 10.871 0.2949 0.5837 0.0731 21134TIP3 H119976 4.012 6.129 10.886 0.2418 -0.8702 -0.1554 21134TIP3 H219977 3.882 6.158 10.957 0.6369 -1.1097 0.6842 21135TIP3 OH219978 9.317 5.909 10.701 0.4307 0.1869 -0.1953 21135TIP3 H119979 9.278 5.959 10.629 0.4931 1.3304 0.5388 21135TIP3 H219980 9.395 5.868 10.663 0.4716 0.7857 -0.7757 21136TIP3 OH219981 2.289 2.727 4.617 -0.6240 0.1449 -1.0815 21136TIP3 H119982 2.216 2.720 4.556 -0.0350 0.4266 -1.8239 21136TIP3 H219983 2.294 2.640 4.658 -0.6473 -0.2334 -1.8653 21137TIP3 OH219984 1.654 7.624 10.237 -0.1742 0.1411 0.8973 21137TIP3 H119985 1.713 7.553 10.262 -0.4173 -0.3467 0.1017 21137TIP3 H219986 1.639 7.672 10.319 0.2352 -0.5399 1.3807 21138TIP3 OH219987 10.944 3.855 3.362 -1.0398 -0.3564 0.4969 21138TIP3 H119988 10.859 3.846 3.406 -0.6274 -0.0478 1.3944 21138TIP3 H219989 10.940 3.792 3.290 -1.9036 -0.5894 0.7283 21139TIP3 OH219990 0.460 6.236 3.662 0.2241 0.4767 0.0530 21139TIP3 H119991 0.440 6.144 3.678 -0.7354 0.6328 -0.1784 21139TIP3 H219992 0.526 6.235 3.593 -0.1698 -0.0362 -0.3274 21140TIP3 OH219993 10.944 5.946 9.670 -0.4087 0.4128 0.5587 21140TIP3 H119994 10.921 5.993 9.751 1.3957 -0.3720 1.5876 21140TIP3 H219995 10.860 5.919 9.634 -1.2893 -2.3991 4.1248 21141TIP3 OH219996 11.408 11.568 9.901 -0.4728 -0.4511 -0.1822 21141TIP3 H119997 11.373 11.499 9.843 0.1714 0.4758 -1.7452 21141TIP3 H219998 11.460 11.623 9.843 1.2959 -0.1964 1.5482 21142TIP3 OH219999 0.304 0.623 3.806 -0.0231 -0.2193 -0.2528 21142TIP3 H120000 0.220 0.602 3.846 0.3194 -1.9342 -0.3323 21142TIP3 H220001 0.292 0.710 3.767 -2.0674 -0.8466 -1.1625 21143TIP3 OH220002 1.623 7.159 11.360 0.0369 -0.1210 -0.0858 21143TIP3 H120003 1.541 7.111 11.372 1.4077 -2.4760 0.5536 21143TIP3 H220004 1.651 7.181 11.449 0.7808 -0.6283 -0.1836 21144TIP3 OH220005 2.070 3.884 2.019 -0.1532 -0.4613 0.9408 21144TIP3 H120006 1.980 3.913 2.009 -0.6709 -2.0826 0.6212 21144TIP3 H220007 2.109 3.945 2.082 -0.5008 2.2761 -1.2731 21145TIP3 OH220008 1.035 7.077 3.473 -0.7166 0.1344 0.2808 21145TIP3 H120009 1.117 7.044 3.437 -0.2866 0.8616 0.5649 21145TIP3 H220010 1.030 7.038 3.560 -1.3233 -0.9332 -0.2200 21146TIP3 OH220011 8.999 5.193 0.360 0.0755 0.0439 -0.4047 21146TIP3 H120012 8.911 5.169 0.390 0.0786 0.0673 -0.3766 21146TIP3 H220013 8.995 5.186 0.265 -0.2569 1.0455 -0.4753 21147TIP3 OH220014 8.498 11.057 0.212 0.0271 0.1079 -0.1867 21147TIP3 H120015 8.491 11.139 0.261 -2.6580 0.1741 -0.5147 21147TIP3 H220016 8.519 11.084 0.123 -0.0415 0.3761 -0.1237 21148TIP3 OH220017 3.858 6.731 11.613 -0.4090 -0.1108 -0.4944 21148TIP3 H120018 3.925 6.675 11.573 -0.1907 0.4886 -0.9903 21148TIP3 H220019 3.891 6.749 11.701 1.0400 1.7012 -1.3500 21149TIP3 OH220020 7.285 8.775 3.208 -0.2770 0.0951 0.3747 21149TIP3 H120021 7.278 8.834 3.134 1.9105 -0.7699 -0.6156 21149TIP3 H220022 7.232 8.699 3.184 0.4451 -0.1907 -0.3221 21150TIP3 OH220023 3.200 3.837 1.516 -0.3589 -0.0033 0.4228 21150TIP3 H120024 3.151 3.911 1.482 -1.4492 0.1474 2.1822 21150TIP3 H220025 3.262 3.876 1.578 -0.8628 -0.5205 1.2745 21151TIP3 OH220026 10.772 11.434 13.297 0.1626 -0.4400 -0.5842 21151TIP3 H120027 10.762 11.498 13.367 -0.9753 -2.2795 1.0327 21151TIP3 H220028 10.847 11.381 13.323 -0.7819 -1.6703 -0.2819 21152TIP3 OH220029 6.403 0.115 8.748 0.2671 -0.4766 0.2254 21152TIP3 H120030 6.427 0.066 8.669 0.1877 0.4793 -0.4157 21152TIP3 H220031 6.309 0.100 8.758 0.0690 0.2266 -0.4755 21153TIP3 OH220032 10.300 10.860 2.176 0.0828 -0.7389 0.1925 21153TIP3 H120033 10.294 10.922 2.103 1.3254 -1.4541 -0.5468 21153TIP3 H220034 10.267 10.909 2.251 -1.0592 0.0733 -0.8016 21154TIP3 OH220035 7.675 10.349 0.676 -0.4169 -0.5361 0.4119 21154TIP3 H120036 7.714 10.291 0.611 1.2983 0.2931 0.6285 21154TIP3 H220037 7.584 10.357 0.650 0.0896 -0.6565 -1.5771 21155TIP3 OH220038 1.953 6.468 12.388 -0.1808 0.2089 0.2605 21155TIP3 H120039 2.003 6.405 12.439 1.5411 0.9032 -0.4890 21155TIP3 H220040 1.910 6.416 12.320 -0.8838 -0.4544 1.1914 21156TIP3 OH220041 8.911 4.631 10.528 -0.1079 -0.1540 0.3936 21156TIP3 H120042 8.898 4.705 10.469 -0.9663 -1.0970 -0.6452 21156TIP3 H220043 8.932 4.670 10.613 -0.0246 1.2489 -0.2584 21157TIP3 OH220044 8.399 10.916 1.200 -0.0164 -0.1398 -0.1133 21157TIP3 H120045 8.438 10.965 1.273 -0.9013 -0.4333 0.5772 21157TIP3 H220046 8.331 10.973 1.166 -1.3827 -1.0156 1.0042 21158TIP3 OH220047 5.503 11.184 9.864 0.1526 -0.1330 -0.0227 21158TIP3 H120048 5.583 11.163 9.816 -0.6598 -1.5683 -0.8511 21158TIP3 H220049 5.516 11.145 9.950 0.6865 0.4187 0.1548 21159TIP3 OH220050 3.531 6.450 1.267 -0.5041 0.3381 0.2419 21159TIP3 H120051 3.452 6.505 1.265 0.0212 1.1768 1.4301 21159TIP3 H220052 3.600 6.506 1.233 -0.1241 0.1427 0.6788 21160TIP3 OH220053 10.930 2.472 11.117 0.4230 -0.0140 0.0841 21160TIP3 H120054 10.931 2.386 11.076 0.7448 0.1789 -0.3132 21160TIP3 H220055 11.013 2.513 11.091 0.3121 0.3848 0.3384 21161TIP3 OH220056 11.193 5.182 12.557 0.1857 0.3415 0.6412 21161TIP3 H120057 11.184 5.138 12.642 -3.2510 0.2620 0.3681 21161TIP3 H220058 11.169 5.115 12.493 -1.1848 1.4401 -0.0527 21162TIP3 OH220059 6.879 4.798 1.593 0.1603 -0.4544 -0.7874 21162TIP3 H120060 6.930 4.724 1.559 -0.4482 -0.8005 -0.9758 21162TIP3 H220061 6.879 4.785 1.688 1.6515 0.3746 -0.6400 21163TIP3 OH220062 1.542 6.535 1.848 -0.1051 0.2335 0.6588 21163TIP3 H120063 1.460 6.486 1.850 -1.0697 1.7751 0.5094 21163TIP3 H220064 1.551 6.562 1.757 2.0873 -2.2558 -0.0128 21164TIP3 OH220065 9.145 5.613 3.401 -0.3988 0.1739 0.4771 21164TIP3 H120066 9.082 5.638 3.334 0.0389 -1.3431 -0.5426 21164TIP3 H220067 9.109 5.648 3.483 -1.5851 0.9434 -0.3505 21165TIP3 OH220068 0.944 2.875 11.812 -0.2427 0.2602 -0.2996 21165TIP3 H120069 0.983 2.841 11.892 0.6322 1.1637 -0.3183 21165TIP3 H220070 0.990 2.830 11.741 2.3550 2.7929 -0.3838 21166TIP3 OH220071 7.358 1.448 2.046 -0.0781 0.5752 -0.6505 21166TIP3 H120072 7.379 1.495 1.965 0.2790 -0.9027 -1.4489 21166TIP3 H220073 7.408 1.367 2.041 -0.6236 0.1102 0.7187 21167TIP3 OH220074 11.393 5.877 2.034 0.1488 -0.2505 -0.1254 21167TIP3 H120075 11.489 5.881 2.038 0.1914 -0.4001 -0.9699 21167TIP3 H220076 11.371 5.794 2.075 0.3090 0.2585 1.0351 21168TIP3 OH220077 4.881 8.540 3.126 -0.2676 -0.4747 -0.4032 21168TIP3 H120078 4.859 8.468 3.067 1.0893 0.2866 -1.8986 21168TIP3 H220079 4.875 8.501 3.214 -2.0819 -1.6992 -1.0079 21169TIP3 OH220080 8.570 7.782 1.952 0.3739 -0.2814 -0.1303 21169TIP3 H120081 8.512 7.848 1.989 -0.6431 -1.6929 0.9215 21169TIP3 H220082 8.646 7.831 1.920 -0.6604 1.4395 -0.0480 21170TIP3 OH220083 10.047 0.129 3.923 0.6493 -0.3751 -0.3385 21170TIP3 H120084 9.957 0.135 3.894 0.2125 -0.8436 0.8398 21170TIP3 H220085 10.045 0.066 3.995 1.7362 0.3168 0.3373 21171TIP3 OH220086 3.503 10.366 10.153 -0.5286 0.5010 -0.5408 21171TIP3 H120087 3.513 10.316 10.072 0.0288 -0.9914 0.4094 21171TIP3 H220088 3.474 10.301 10.218 1.7471 1.0316 1.1163 21172TIP3 OH220089 4.169 5.469 12.559 -0.2097 0.5323 -0.0274 21172TIP3 H120090 4.101 5.425 12.610 1.7007 -1.9693 0.5517 21172TIP3 H220091 4.130 5.482 12.473 -2.0265 0.8707 0.7951 21173TIP3 OH220092 8.660 3.320 11.694 0.0448 -0.0646 -0.0993 21173TIP3 H120093 8.603 3.262 11.745 -0.4792 1.0471 0.6419 21173TIP3 H220094 8.655 3.286 11.605 -0.4418 -1.0007 0.2667 21174TIP3 OH220095 5.046 3.974 0.920 0.3652 0.5626 -0.1125 21174TIP3 H120096 5.122 4.014 0.962 -0.2895 0.0948 1.5869 21174TIP3 H220097 5.022 3.901 0.977 -0.5945 -0.0987 -1.2942 21175TIP3 OH220098 0.169 6.569 10.515 0.8323 -0.0676 -0.2606 21175TIP3 H120099 0.212 6.546 10.433 -0.1111 1.5858 -1.2609 21175TIP3 H220100 0.143 6.660 10.504 0.0949 -0.0160 1.6275 21176TIP3 OH220101 3.444 3.026 10.626 -0.9239 0.0676 -0.2650 21176TIP3 H120102 3.484 3.063 10.547 0.7085 1.1441 0.9900 21176TIP3 H220103 3.430 2.934 10.605 1.0123 -0.0526 -1.2870 21177TIP3 OH220104 8.370 4.189 13.388 0.2559 0.5780 0.0908 21177TIP3 H120105 8.277 4.173 13.405 0.2967 0.1799 -0.0480 21177TIP3 H220106 8.410 4.102 13.394 1.0481 1.0182 2.7387 21178TIP3 OH220107 10.023 3.205 12.807 -0.9166 0.2015 0.5268 21178TIP3 H120108 10.009 3.285 12.757 1.1129 0.8315 0.8946 21178TIP3 H220109 9.991 3.225 12.895 2.0792 1.6621 1.3989 21179TIP3 OH220110 8.836 2.245 12.882 -0.3157 -0.0517 -0.7248 21179TIP3 H120111 8.924 2.280 12.894 -1.3363 1.8169 2.0174 21179TIP3 H220112 8.834 2.166 12.936 -0.6359 0.5347 0.1356 21180TIP3 OH220113 10.358 11.209 10.141 0.5419 -0.8181 0.2411 21180TIP3 H120114 10.394 11.171 10.061 1.5984 0.6508 -0.0218 21180TIP3 H220115 10.274 11.164 10.153 0.1618 -0.8066 -1.9190 21181TIP3 OH220116 3.506 6.612 4.822 0.4307 0.5943 0.2956 21181TIP3 H120117 3.539 6.623 4.732 1.0003 0.2101 0.4535 21181TIP3 H220118 3.572 6.558 4.865 0.3739 1.1419 1.0784 21182TIP3 OH220119 8.881 8.861 11.982 -0.5548 -0.0778 -0.0378 21182TIP3 H120120 8.952 8.861 11.918 1.1494 0.9396 1.7663 21182TIP3 H220121 8.891 8.942 12.030 -1.2643 -1.1775 2.0841 21183TIP3 OH220122 2.992 3.989 11.587 -0.0811 0.1255 -0.0180 21183TIP3 H120123 2.937 3.995 11.509 -0.8186 1.3296 0.5728 21183TIP3 H220124 3.080 4.009 11.555 -0.2170 -0.2784 -0.6844 21184TIP3 OH220125 6.681 8.712 12.012 -0.4521 -0.3616 -0.1204 21184TIP3 H120126 6.730 8.642 12.056 -1.0026 -0.8337 -0.2533 21184TIP3 H220127 6.594 8.708 12.050 -1.3319 -1.6183 -2.1039 21185TIP3 OH220128 7.699 5.712 11.278 0.0230 0.0545 -0.1469 21185TIP3 H120129 7.629 5.663 11.234 0.1368 -0.7461 0.5339 21185TIP3 H220130 7.775 5.703 11.221 0.3103 -1.4115 0.4388 21186TIP3 OH220131 5.017 10.588 13.390 0.5450 -0.4157 0.0604 21186TIP3 H120132 4.965 10.575 13.311 1.8580 -2.0061 -0.5958 21186TIP3 H220133 4.973 10.535 13.457 -0.4551 0.7783 0.3898 21187TIP3 OH220134 7.482 7.576 4.176 0.2256 -0.5852 0.2507 21187TIP3 H120135 7.414 7.634 4.209 -0.0532 -0.7266 -0.0717 21187TIP3 H220136 7.551 7.636 4.145 0.2199 -0.4421 0.5044 21188TIP3 OH220137 8.025 9.356 9.910 0.0373 0.2537 -0.5101 21188TIP3 H120138 8.037 9.365 10.004 -0.0387 -0.3681 -0.4338 21188TIP3 H220139 8.083 9.283 9.886 -4.2220 -3.8421 0.0868 21189TIP3 OH220140 5.708 2.380 12.869 0.1619 0.1226 -0.3943 21189TIP3 H120141 5.655 2.452 12.903 0.0481 0.5910 -1.5288 21189TIP3 H220142 5.689 2.378 12.775 -1.7092 -2.8974 -0.1172 21190TIP3 OH220143 1.355 6.320 11.589 0.1314 -0.3865 0.3464 21190TIP3 H120144 1.305 6.267 11.527 3.0266 -1.5156 -1.1896 21190TIP3 H220145 1.365 6.263 11.666 1.2974 -1.2531 -0.4144 21191TIP3 OH220146 4.099 2.171 5.261 0.1539 0.5149 0.1564 21191TIP3 H120147 4.032 2.110 5.232 -0.3592 1.0884 0.1227 21191TIP3 H220148 4.055 2.229 5.323 1.0610 -0.2198 1.5441 21192TIP3 OH220149 8.873 4.292 9.254 0.3140 0.2464 -0.1863 21192TIP3 H120150 8.938 4.265 9.190 0.1896 -0.2067 -0.1254 21192TIP3 H220151 8.906 4.260 9.338 0.1593 0.2713 -0.1143 21193TIP3 OH220152 8.225 5.060 0.063 -0.6110 0.1623 0.2803 21193TIP3 H120153 8.270 5.000 0.122 -1.4303 -0.8362 -0.0706 21193TIP3 H220154 8.222 5.143 0.111 -0.8742 -0.5095 1.4751 21194TIP3 OH220155 6.285 0.696 13.501 -0.1946 0.3380 0.4466 21194TIP3 H120156 6.295 0.604 13.475 -0.6403 -0.0890 1.7197 21194TIP3 H220157 6.370 0.736 13.483 0.0583 -0.3640 0.0538 21195TIP3 OH220158 0.604 11.244 9.038 0.0551 -0.5468 -0.2540 21195TIP3 H120159 0.587 11.223 9.129 2.1476 -0.2719 0.2540 21195TIP3 H220160 0.545 11.317 9.018 1.6288 1.4291 1.8471 21196TIP3 OH220161 8.057 9.577 12.811 -0.8052 -0.3205 0.0779 21196TIP3 H120162 7.967 9.605 12.795 -0.8964 0.9233 2.3359 21196TIP3 H220163 8.102 9.592 12.728 -2.8940 -2.1515 -1.4943 21197TIP3 OH220164 0.668 11.405 3.888 0.2375 -0.1296 -0.0647 21197TIP3 H120165 0.734 11.336 3.883 0.4839 0.0981 0.0472 21197TIP3 H220166 0.606 11.373 3.954 -0.2493 -0.7529 -0.8171 21198TIP3 OH220167 1.697 2.817 0.626 0.1818 -0.5045 -0.3648 21198TIP3 H120168 1.670 2.880 0.692 -1.5129 -3.2320 1.7722 21198TIP3 H220169 1.788 2.796 0.649 -0.0878 -0.7269 0.5352 21199TIP3 OH220170 10.528 6.958 3.963 0.2920 0.0478 0.3308 21199TIP3 H120171 10.539 6.873 3.919 -2.0207 0.3499 -0.9621 21199TIP3 H220172 10.480 6.937 4.044 -2.6191 0.2933 -1.2113 21200TIP3 OH220173 7.117 9.008 3.509 0.0979 0.3701 -0.0968 21200TIP3 H120174 7.084 9.055 3.432 0.9026 1.9583 0.4876 21200TIP3 H220175 7.062 9.040 3.581 -0.1845 -0.5813 0.1277 21201TIP3 OH220176 0.068 4.018 2.443 -0.0979 -0.0944 -0.5698 21201TIP3 H120177 0.098 4.084 2.381 -2.1082 2.2650 0.8225 21201TIP3 H220178 0.142 3.958 2.450 2.2562 2.5086 -1.2091 21202TIP3 OH220179 5.717 4.507 1.392 -0.1644 -0.3073 0.5213 21202TIP3 H120180 5.752 4.546 1.472 -0.4943 -0.2810 0.6548 21202TIP3 H220181 5.780 4.439 1.369 1.4047 1.4594 -0.7206 21203TIP3 OH220182 10.839 6.486 1.963 0.0076 0.0816 -0.3628 21203TIP3 H120183 10.816 6.436 2.041 -0.5753 1.1844 0.1893 21203TIP3 H220184 10.787 6.447 1.893 -0.3235 -0.1796 0.0262 21204TIP3 OH220185 8.720 4.429 1.237 0.3099 0.3623 -0.3377 21204TIP3 H120186 8.788 4.489 1.267 0.3867 0.7336 -1.2159 21204TIP3 H220187 8.679 4.474 1.162 0.3154 -0.6259 -0.9593 21205TIP3 OH220188 3.660 6.920 1.337 -0.3075 0.4638 0.5668 21205TIP3 H120189 3.593 6.914 1.405 -1.1101 -0.0535 -0.2314 21205TIP3 H220190 3.640 7.001 1.290 -1.2368 -0.3364 -0.4981 21206TIP3 OH220191 10.737 7.914 2.261 -0.6738 0.1945 0.3122 21206TIP3 H120192 10.829 7.924 2.283 -0.6186 -0.2653 0.3044 21206TIP3 H220193 10.690 7.934 2.341 -0.6107 1.3005 0.0787 21207TIP3 OH220194 5.040 3.552 1.304 -0.2105 -0.5910 0.0107 21207TIP3 H120195 4.969 3.498 1.339 -1.7868 0.6457 -1.0752 21207TIP3 H220196 5.068 3.507 1.225 -1.1249 -0.1728 -0.5790 21208TIP3 OH220197 4.551 7.517 12.203 -0.1182 -0.2560 -0.4709 21208TIP3 H120198 4.500 7.480 12.132 1.0224 1.0754 -2.0568 21208TIP3 H220199 4.627 7.556 12.161 -1.5272 4.5945 0.8396 21209TIP3 OH220200 7.306 10.273 13.512 -0.4937 -0.4204 -0.0395 21209TIP3 H120201 7.233 10.278 13.574 -1.7635 -0.4756 -1.4511 21209TIP3 H220202 7.264 10.255 13.427 1.0448 0.9075 -1.1523 21210TIP3 OH220203 5.356 10.569 2.724 0.5194 -0.1052 0.2001 21210TIP3 H120204 5.289 10.632 2.750 1.3432 0.6970 0.4398 21210TIP3 H220205 5.307 10.494 2.690 -0.4879 0.5815 0.0893 21211TIP3 OH220206 8.820 9.833 2.406 0.6552 -0.0030 0.0285 21211TIP3 H120207 8.726 9.850 2.411 0.5205 -0.6348 -0.3184 21211TIP3 H220208 8.857 9.887 2.476 0.1006 0.6732 -0.1807 21212TIP3 OH220209 4.258 6.434 2.587 -0.1643 0.0732 -0.2953 21212TIP3 H120210 4.303 6.491 2.525 -0.6654 0.5464 -0.2309 21212TIP3 H220211 4.296 6.458 2.672 0.0166 -0.0785 -0.3321 21213TIP3 OH220212 8.481 6.823 0.545 0.0279 -0.1162 -0.5374 21213TIP3 H120213 8.575 6.813 0.530 0.4194 2.1106 0.1401 21213TIP3 H220214 8.444 6.739 0.518 2.0657 -0.6567 -1.8781 21214TIP3 OH220215 0.857 2.893 12.941 -0.5993 -0.3569 -0.4834 21214TIP3 H120216 0.908 2.842 13.005 -1.3933 -0.4473 0.0950 21214TIP3 H220217 0.766 2.866 12.956 -1.1008 1.4830 0.1052 21215TIP3 OH220218 1.175 5.876 0.959 0.0123 -0.0699 -0.5413 21215TIP3 H120219 1.167 5.952 0.901 2.1874 0.8479 0.2377 21215TIP3 H220220 1.086 5.858 0.988 -0.4707 2.9021 0.1121 21216TIP3 OH220221 11.406 9.532 4.154 -0.1344 0.6719 -0.1457 21216TIP3 H120222 11.384 9.617 4.191 1.3756 0.8154 0.5050 21216TIP3 H220223 11.368 9.469 4.216 -0.4020 0.8762 -0.1007 21217TIP3 OH220224 3.601 2.890 13.453 0.0236 -0.4975 0.6648 21217TIP3 H120225 3.511 2.892 13.487 -0.1612 -2.6518 0.4310 21217TIP3 H220226 3.613 2.800 13.422 2.3983 -0.3663 1.0166 21218TIP3 OH220227 0.150 10.156 13.592 0.6120 -0.2099 -0.5673 21218TIP3 H120228 0.221 10.218 13.574 -0.8187 1.6543 -0.1405 21218TIP3 H220229 0.143 10.104 13.513 0.8210 1.2764 -1.6068 21219TIP3 OH220230 2.714 0.824 3.892 -0.1741 -0.1040 0.4039 21219TIP3 H120231 2.705 0.741 3.846 1.6013 0.1593 -0.4913 21219TIP3 H220232 2.630 0.868 3.879 -1.9924 -2.5812 2.7233 21220TIP3 OH220233 2.088 11.200 8.671 -0.3537 0.4674 -0.1464 21220TIP3 H120234 1.999 11.223 8.645 -0.4577 -0.5586 -0.7714 21220TIP3 H220235 2.136 11.282 8.670 -1.4755 1.1784 1.0134 21221TIP3 OH220236 1.963 7.456 9.093 0.0873 0.5737 -0.3074 21221TIP3 H120237 1.955 7.369 9.133 0.9893 0.6191 -0.0149 21221TIP3 H220238 1.961 7.517 9.167 -0.7036 0.8283 -0.5224 21222TIP3 OH220239 0.642 10.765 2.006 -0.0451 0.2843 0.3033 21222TIP3 H120240 0.586 10.816 2.063 0.7913 0.3034 1.1324 21222TIP3 H220241 0.725 10.813 2.003 1.0738 -1.3966 1.8091 21223TIP3 OH220242 1.177 8.639 2.674 -0.1251 -0.7741 -0.2534 21223TIP3 H120243 1.101 8.696 2.660 -1.4428 -2.3152 0.3572 21223TIP3 H220244 1.209 8.663 2.761 0.8566 0.6686 -0.9589 21224TIP3 OH220245 11.489 2.008 1.532 0.1865 -0.0386 0.3745 21224TIP3 H120246 11.584 2.005 1.521 0.4777 0.7323 2.1632 21224TIP3 H220247 11.462 2.086 1.484 0.4620 -0.2289 -0.0964 21225TIP3 OH220248 2.846 5.655 2.981 0.2201 -0.1734 0.3188 21225TIP3 H120249 2.940 5.672 2.978 0.4559 -1.4194 -0.2113 21225TIP3 H220250 2.817 5.663 2.891 -0.0987 -0.1757 0.4217 21226TIP3 OH220251 10.828 3.333 1.919 0.0001 0.5435 0.2138 21226TIP3 H120252 10.896 3.391 1.885 -0.0429 0.9352 0.7952 21226TIP3 H220253 10.850 3.322 2.011 0.5899 -1.1669 -0.0925 21227TIP3 OH220254 9.297 7.923 0.303 0.5165 -0.0939 -0.1063 21227TIP3 H120255 9.310 7.957 0.392 0.0918 0.3106 -0.1940 21227TIP3 H220256 9.317 7.830 0.310 0.6210 -0.0382 0.3855 21228TIP3 OH220257 11.002 9.309 10.723 -0.0545 0.0598 0.1315 21228TIP3 H120258 11.052 9.229 10.737 -1.1891 -0.8903 -1.1185 21228TIP3 H220259 10.913 9.288 10.752 -0.8106 0.2396 -1.8979 21229TIP3 OH220260 9.875 1.052 1.313 -0.2947 -0.8154 -0.1510 21229TIP3 H120261 9.929 1.085 1.385 0.8060 0.8901 -1.6654 21229TIP3 H220262 9.792 1.029 1.354 0.0422 0.8103 1.5733 21230TIP3 OH220263 9.785 1.194 1.835 0.2430 -0.7420 0.2488 21230TIP3 H120264 9.850 1.127 1.813 2.1157 0.2175 2.4273 21230TIP3 H220265 9.812 1.271 1.786 0.2436 -0.5865 0.4908 21231TIP3 OH220266 2.414 1.870 4.228 0.3230 0.1188 -0.5105 21231TIP3 H120267 2.412 1.781 4.264 1.0282 -0.0790 -0.9542 21231TIP3 H220268 2.342 1.915 4.273 -0.8002 -0.9988 -1.1168 21232TIP3 OH220269 2.041 7.334 1.638 0.2287 -0.1437 0.0431 21232TIP3 H120270 2.100 7.275 1.685 1.1537 0.7530 0.0569 21232TIP3 H220271 2.029 7.292 1.553 1.2871 -0.1241 -0.1378 21233TIP3 OH220272 5.080 11.377 11.398 -0.2626 -0.4253 -0.2128 21233TIP3 H120273 5.113 11.441 11.335 -0.6553 0.6181 0.5936 21233TIP3 H220274 5.086 11.293 11.353 -1.5726 0.4049 -2.0696 21234TIP3 OH220275 2.901 6.836 0.539 -0.1699 -0.0012 -0.2152 21234TIP3 H120276 2.987 6.870 0.561 1.2550 -1.7009 -2.7559 21234TIP3 H220277 2.847 6.914 0.522 1.3860 1.0569 -0.4458 21235TIP3 OH220278 9.993 2.417 12.098 -0.2011 0.1632 1.1081 21235TIP3 H120279 9.989 2.400 12.192 -1.3363 2.2486 1.5085 21235TIP3 H220280 10.043 2.499 12.092 1.0610 -0.6675 -0.2426 21236TIP3 OH220281 2.746 0.597 9.871 0.3022 -0.1374 0.8978 21236TIP3 H120282 2.747 0.541 9.793 1.1965 1.3960 -0.2567 21236TIP3 H220283 2.723 0.539 9.943 0.6389 -1.8541 -0.3349 21237TIP3 OH220284 0.901 1.726 3.089 0.1718 0.2811 -0.5324 21237TIP3 H120285 0.970 1.705 3.153 1.1711 2.2072 -0.9202 21237TIP3 H220286 0.908 1.656 3.023 0.6857 -0.4199 0.2401 21238TIP3 OH220287 8.886 2.767 0.885 0.9339 -0.2528 -0.0028 21238TIP3 H120288 8.836 2.708 0.941 -0.6591 0.6956 -0.3469 21238TIP3 H220289 8.849 2.854 0.903 2.6350 0.5259 -0.1227 21239TIP3 OH220290 8.646 10.205 0.335 -0.2607 -0.2560 0.5927 21239TIP3 H120291 8.571 10.264 0.330 0.0387 0.0321 -0.8153 21239TIP3 H220292 8.613 10.128 0.381 -1.1559 0.2505 0.8185 21240TIP3 OH220293 7.685 5.414 12.324 0.2287 0.1125 0.4080 21240TIP3 H120294 7.608 5.461 12.355 -0.4812 -0.5251 -0.3515 21240TIP3 H220295 7.758 5.454 12.371 -0.6503 0.1183 1.8321 21241TIP3 OH220296 2.424 2.404 0.077 0.1888 -0.3537 -0.2431 21241TIP3 H120297 2.401 2.322 0.032 1.1020 -0.3356 -0.7623 21241TIP3 H220298 2.359 2.467 0.047 0.5644 -0.4378 -1.2790 21242TIP3 OH220299 8.843 2.601 11.034 -0.2790 -1.3272 -0.1979 21242TIP3 H120300 8.749 2.584 11.044 -0.1506 -1.4954 0.7862 21242TIP3 H220301 8.849 2.655 10.955 -1.4618 0.9910 1.2017 21243TIP3 OH220302 0.810 11.415 1.109 -0.1752 -0.0573 0.1658 21243TIP3 H120303 0.859 11.406 1.028 0.4090 1.4319 0.3215 21243TIP3 H220304 0.830 11.335 1.159 -0.8695 -1.1870 -1.2811 21244TIP3 OH220305 10.180 10.644 3.107 -0.1474 0.1579 -0.1117 21244TIP3 H120306 10.088 10.618 3.098 0.1681 -0.8542 -0.4961 21244TIP3 H220307 10.218 10.627 3.021 0.7944 -1.0375 0.5194 21245TIP3 OH220308 1.914 9.653 2.696 0.2531 -0.4287 -0.2422 21245TIP3 H120309 1.926 9.621 2.786 1.3892 -0.8403 -0.5343 21245TIP3 H220310 1.895 9.746 2.707 -2.0550 -0.9140 0.5499 21246TIP3 OH220311 7.278 5.256 11.035 -0.5167 0.1130 -0.3706 21246TIP3 H120312 7.370 5.251 11.009 1.0498 0.3739 4.2113 21246TIP3 H220313 7.256 5.166 11.058 -1.0013 0.2720 -0.2107 21247TIP3 OH220314 8.496 7.967 13.419 0.2579 0.5089 0.7835 21247TIP3 H120315 8.528 7.885 13.383 1.5213 1.0057 0.6904 21247TIP3 H220316 8.470 8.018 13.342 -1.2125 -0.0472 0.8842 21248TIP3 OH220317 4.131 10.908 3.408 -0.0993 0.0891 -0.2331 21248TIP3 H120318 4.123 11.003 3.418 -3.2894 -0.0469 -0.4610 21248TIP3 H220319 4.182 10.880 3.484 2.3342 2.0449 -0.9887 21249TIP3 OH220320 6.870 4.167 10.586 -0.0915 -0.2260 -0.0422 21249TIP3 H120321 6.916 4.251 10.579 -2.6290 1.2779 -0.2798 21249TIP3 H220322 6.793 4.178 10.530 -1.2378 -2.2104 1.0387 21250TIP3 OH220323 1.199 5.395 13.297 0.1934 0.3713 -0.2353 21250TIP3 H120324 1.141 5.389 13.221 2.3091 -2.0841 -1.8344 21250TIP3 H220325 1.184 5.313 13.345 1.3009 0.3394 0.0775 21251TIP3 OH220326 5.606 1.683 13.183 -0.5681 -0.0115 0.9465 21251TIP3 H120327 5.662 1.653 13.254 -0.2637 -1.6653 0.0671 21251TIP3 H220328 5.636 1.634 13.107 -1.5474 0.9658 -0.1012 21252TIP3 OH220329 0.525 9.389 2.422 -0.2288 -0.2912 0.3657 21252TIP3 H120330 0.570 9.307 2.402 3.2956 1.0873 1.7812 21252TIP3 H220331 0.468 9.368 2.496 -0.2286 -1.6433 0.0109 21253TIP3 OH220332 1.777 10.069 13.543 -0.1348 -0.4953 0.5387 21253TIP3 H120333 1.745 9.994 13.494 0.0496 -0.4855 0.4017 21253TIP3 H220334 1.845 10.107 13.487 -0.3222 -0.1429 0.5400 21254TIP3 OH220335 2.875 10.252 11.649 0.0757 -0.7313 0.7464 21254TIP3 H120336 2.808 10.306 11.691 2.1098 1.5444 1.3568 21254TIP3 H220337 2.862 10.267 11.555 0.4553 0.7300 0.8956 21255TIP3 OH220338 7.289 0.324 8.351 -0.2526 -0.0743 0.3726 21255TIP3 H120339 7.367 0.268 8.351 -0.6453 -0.6647 -1.4353 21255TIP3 H220340 7.216 0.263 8.348 -0.7089 0.5036 -0.6465 21256TIP3 OH220341 0.988 6.442 11.115 0.4548 0.1221 -0.1663 21256TIP3 H120342 0.986 6.385 11.038 -0.4681 0.8118 -0.6720 21256TIP3 H220343 1.055 6.507 11.095 -0.4802 0.8970 -0.8400 21257TIP3 OH220344 7.256 9.588 3.786 -0.3520 0.2182 -0.1826 21257TIP3 H120345 7.350 9.568 3.791 0.1841 2.2384 -1.1178 21257TIP3 H220346 7.242 9.655 3.852 -1.8014 -2.0360 1.9397 21258TIP3 OH220347 5.885 4.486 12.972 -0.3163 -0.3528 0.5491 21258TIP3 H120348 5.881 4.423 13.045 2.2063 0.8405 1.8578 21258TIP3 H220349 5.941 4.443 12.907 -2.7290 -1.5020 -0.8882 21259TIP3 OH220350 10.318 6.589 4.428 -0.0493 0.0269 0.0202 21259TIP3 H120351 10.311 6.600 4.333 0.6126 -0.9130 -0.1483 21259TIP3 H220352 10.228 6.592 4.459 -0.4384 -1.4574 -0.8582 21260TIP3 OH220353 7.526 9.066 4.971 -0.2136 -0.3080 -0.2373 21260TIP3 H120354 7.500 9.158 4.976 -0.4696 -0.4263 2.8604 21260TIP3 H220355 7.446 9.018 4.990 0.2169 -1.1069 -0.4228 21261TIP3 OH220356 9.991 8.497 13.111 -0.2839 0.2294 0.1099 21261TIP3 H120357 9.977 8.554 13.035 -0.3840 1.1160 0.7848 21261TIP3 H220358 9.985 8.555 13.186 -1.3457 -0.8397 0.8839 21262TIP3 OH220359 1.518 5.401 8.653 0.3966 -0.0418 0.1440 21262TIP3 H120360 1.586 5.342 8.687 2.4711 1.5664 -0.9615 21262TIP3 H220361 1.521 5.477 8.711 -0.3038 0.1463 -0.0587 21263TIP3 OH220362 10.612 0.767 11.198 -0.2684 0.4717 0.1037 21263TIP3 H120363 10.583 0.683 11.233 1.1788 0.5294 1.5344 21263TIP3 H220364 10.531 0.814 11.178 -1.0951 -1.3003 -0.8820 21264TIP3 OH220365 8.633 6.128 12.385 0.4257 0.3204 -0.0718 21264TIP3 H120366 8.548 6.119 12.342 0.8652 -0.5273 -0.8154 21264TIP3 H220367 8.632 6.215 12.424 0.1258 1.2892 -2.1219 21265TIP3 OH220368 10.183 1.627 2.236 -0.4996 0.2165 -0.2042 21265TIP3 H120369 10.099 1.630 2.282 1.0018 1.2138 2.6720 21265TIP3 H220370 10.206 1.534 2.234 -1.2902 0.0130 -0.3241 21266TIP3 OH220371 2.744 6.516 2.566 -0.1680 0.1665 0.6792 21266TIP3 H120372 2.752 6.509 2.661 0.7821 -1.6921 0.5029 21266TIP3 H220373 2.663 6.470 2.545 -0.6026 0.9439 0.6012 21267TIP3 OH220374 11.328 3.529 1.981 0.3017 0.1188 -0.0488 21267TIP3 H120375 11.319 3.502 2.072 0.8170 -1.5970 -0.4627 21267TIP3 H220376 11.394 3.469 1.945 1.3043 1.8123 -1.1437 21268TIP3 OH220377 6.559 5.693 9.541 -0.0098 -0.0969 -0.2105 21268TIP3 H120378 6.558 5.623 9.476 0.5163 -0.9390 0.6652 21268TIP3 H220379 6.652 5.706 9.560 -0.1515 0.2599 0.2596 21269TIP3 OH220380 7.244 3.101 12.713 0.2191 -0.7266 0.6439 21269TIP3 H120381 7.305 3.036 12.748 0.8035 0.5263 2.1112 21269TIP3 H220382 7.171 3.100 12.776 0.2284 -0.0039 0.6726 21270TIP3 OH220383 10.622 7.457 11.426 -0.6971 0.3654 0.1816 21270TIP3 H120384 10.692 7.404 11.389 -0.6571 -0.9534 2.0641 21270TIP3 H220385 10.666 7.517 11.487 -1.1267 -0.0461 0.9073 21271TIP3 OH220386 2.617 2.961 2.509 0.1693 -0.2410 0.0430 21271TIP3 H120387 2.677 2.951 2.583 1.2017 2.3914 -0.3043 21271TIP3 H220388 2.661 2.915 2.437 -0.8079 -2.7573 0.9475 21272TIP3 OH220389 6.494 10.703 9.180 -0.1959 -0.3483 -0.5642 21272TIP3 H120390 6.413 10.676 9.136 -0.9184 1.4112 -0.3830 21272TIP3 H220391 6.516 10.786 9.139 0.6472 -0.0375 0.4935 21273TIP3 OH220392 6.574 5.104 3.940 0.4965 0.0088 1.4241 21273TIP3 H120393 6.601 5.025 3.985 2.4284 0.1831 0.6636 21273TIP3 H220394 6.636 5.114 3.868 -1.9118 0.2187 -0.7830 21274TIP3 OH220395 0.482 6.727 11.888 0.8440 0.1018 0.0545 21274TIP3 H120396 0.528 6.716 11.805 1.9701 1.1902 0.5106 21274TIP3 H220397 0.445 6.641 11.906 -0.4715 0.1216 -2.1588 21275TIP3 OH220398 9.922 2.840 13.591 0.5335 -0.2225 0.1161 21275TIP3 H120399 9.881 2.920 13.623 0.9561 0.1791 -0.3135 21275TIP3 H220400 9.986 2.871 13.526 0.7226 -0.9065 -0.0301 21276TIP3 OH220401 7.789 5.824 10.223 0.2044 0.1539 -0.3507 21276TIP3 H120402 7.783 5.756 10.156 0.1652 -0.2124 0.0165 21276TIP3 H220403 7.764 5.780 10.304 -0.8846 0.8746 -0.2761 21277TIP3 OH220404 2.047 3.149 2.290 0.6426 -0.3977 0.4252 21277TIP3 H120405 2.082 3.060 2.281 -0.1286 -0.9364 2.4061 21277TIP3 H220406 2.125 3.205 2.282 1.2398 -1.2721 -0.1281 21278TIP3 OH220407 8.329 10.838 12.091 -0.0365 -0.1615 0.2443 21278TIP3 H120408 8.374 10.906 12.141 1.8043 0.9290 -2.5965 21278TIP3 H220409 8.380 10.759 12.107 0.0126 -0.0283 0.7510 21279TIP3 OH220410 6.062 7.430 11.219 0.7137 0.0247 -0.1658 21279TIP3 H120411 6.073 7.335 11.225 0.1807 0.0506 1.5827 21279TIP3 H220412 6.029 7.445 11.130 0.3709 -1.4673 -0.3113 21280TIP3 OH220413 8.035 5.095 1.282 0.3735 0.4807 -0.5235 21280TIP3 H120414 8.117 5.048 1.298 1.4687 2.8007 1.3238 21280TIP3 H220415 8.058 5.162 1.218 0.0303 1.3633 0.2570 21281TIP3 OH220416 3.907 6.716 3.240 0.2251 0.1994 -0.6992 21281TIP3 H120417 3.974 6.758 3.294 -0.5963 -0.3903 0.8602 21281TIP3 H220418 3.849 6.788 3.213 0.0585 0.3832 0.1148 21282TIP3 OH220419 9.863 5.865 11.018 0.5869 0.3506 0.7393 21282TIP3 H120420 9.897 5.800 11.080 1.7136 1.6796 1.5634 21282TIP3 H220421 9.931 5.872 10.951 -0.2902 -0.5179 -0.2907 21283TIP3 OH220422 6.085 4.930 9.924 0.4387 -0.1977 0.6448 21283TIP3 H120423 6.146 4.975 9.982 0.3626 0.1174 0.4858 21283TIP3 H220424 6.046 5.000 9.872 -0.9351 -0.2588 1.5454 21284TIP3 OH220425 6.371 0.908 12.382 -0.3670 -0.2169 -0.1126 21284TIP3 H120426 6.326 0.940 12.304 0.4212 0.3209 -0.3573 21284TIP3 H220427 6.358 0.813 12.380 -2.7575 0.0161 0.6239 21285TIP3 OH220428 3.710 5.103 0.270 0.5105 -0.2647 0.5022 21285TIP3 H120429 3.764 5.143 0.202 0.9965 0.5671 1.3466 21285TIP3 H220430 3.630 5.076 0.225 0.4061 1.1621 -0.2154 21286TIP3 OH220431 9.930 2.142 13.271 -0.0077 -0.0277 0.0592 21286TIP3 H120432 9.956 2.075 13.335 -0.0601 -0.4003 -0.3028 21286TIP3 H220433 9.973 2.222 13.301 1.4851 -0.5944 -0.4660 21287TIP3 OH220434 10.035 5.906 10.616 -0.2442 0.1773 0.0072 21287TIP3 H120435 10.056 5.981 10.671 -1.2663 -0.6408 1.5641 21287TIP3 H220436 10.120 5.866 10.598 0.0734 0.1283 1.5058 21288TIP3 OH220437 3.381 1.171 12.080 0.4013 -0.4187 -0.1599 21288TIP3 H120438 3.426 1.104 12.131 0.2857 -1.9209 -1.9131 21288TIP3 H220439 3.297 1.132 12.057 -0.3912 1.0096 0.1932 21289TIP3 OH220440 6.399 3.929 12.354 -0.1468 -0.0849 0.1584 21289TIP3 H120441 6.372 3.839 12.337 0.4904 -0.3458 0.5167 21289TIP3 H220442 6.400 3.970 12.268 -2.1560 0.0810 0.1586 21290TIP3 OH220443 8.897 4.366 2.824 -0.0774 -0.5874 -0.2997 21290TIP3 H120444 8.820 4.400 2.778 -0.8468 -0.6019 0.9358 21290TIP3 H220445 8.912 4.428 2.895 0.5143 -1.0530 -0.0102 21291TIP3 OH220446 2.441 6.059 11.609 0.6280 0.1405 -0.1412 21291TIP3 H120447 2.413 6.122 11.675 0.9463 -0.6178 0.7491 21291TIP3 H220448 2.537 6.059 11.615 0.6077 -1.1514 0.6045 21292TIP3 OH220449 3.787 5.065 11.173 0.0784 0.1755 0.8352 21292TIP3 H120450 3.862 5.057 11.113 -0.0625 -0.0344 0.6845 21292TIP3 H220451 3.787 5.157 11.199 0.6489 0.0828 1.1748 21293TIP3 OH220452 10.886 4.244 12.661 0.5752 0.1178 0.4739 21293TIP3 H120453 10.816 4.307 12.647 -0.8713 -1.4294 0.4111 21293TIP3 H220454 10.876 4.217 12.752 -0.9881 -2.4001 -0.3338 21294TIP3 OH220455 10.993 3.185 2.941 0.0230 0.5877 0.1629 21294TIP3 H120456 11.070 3.212 2.992 2.2083 -3.9552 -0.1469 21294TIP3 H220457 10.931 3.154 3.006 1.6201 -2.4674 0.4310 21295TIP3 OH220458 -0.004 1.246 10.483 -0.1080 0.7510 -0.0783 21295TIP3 H120459 0.003 1.310 10.553 0.9533 0.5644 0.0099 21295TIP3 H220460 0.050 1.282 10.412 -0.7119 0.6666 -0.5838 21296TIP3 OH220461 2.437 7.919 11.862 -0.3638 0.5050 -0.3733 21296TIP3 H120462 2.428 7.987 11.795 1.0722 0.5835 -0.5292 21296TIP3 H220463 2.378 7.946 11.932 -1.6394 0.6111 -1.4379 21297TIP3 OH220464 0.823 10.712 4.115 -0.2045 0.8682 -0.3064 21297TIP3 H120465 0.731 10.694 4.095 -0.0615 -1.2603 0.6949 21297TIP3 H220466 0.858 10.749 4.033 -1.3066 -0.8785 -1.6350 21298TIP3 OH220467 9.637 5.112 0.004 0.0564 0.2684 -0.3328 21298TIP3 H120468 9.641 5.129 0.098 1.8440 -1.4536 -0.0108 21298TIP3 H220469 9.628 5.017 -0.003 0.3420 0.3238 -1.8973 21299TIP3 OH220470 1.953 1.750 12.067 0.4225 -0.1263 -0.0733 21299TIP3 H120471 2.020 1.802 12.022 0.8679 0.2350 0.9779 21299TIP3 H220472 1.905 1.814 12.121 1.1556 -0.8050 1.4487 21300TIP3 OH220473 11.342 3.779 0.394 -0.2035 -0.2173 -0.2316 21300TIP3 H120474 11.339 3.874 0.387 -1.0674 -0.0363 1.8056 21300TIP3 H220475 11.427 3.755 0.358 0.6852 1.4847 0.5982 21301TIP3 OH220476 4.028 6.841 2.624 0.0715 -0.3251 0.6292 21301TIP3 H120477 4.057 6.902 2.556 -2.6585 0.8675 0.3875 21301TIP3 H220478 3.982 6.773 2.576 2.0853 -2.0465 1.0050 21302TIP3 OH220479 11.343 5.592 2.602 0.9719 0.2700 -0.1013 21302TIP3 H120480 11.276 5.539 2.558 0.8010 0.4132 -0.0144 21302TIP3 H220481 11.297 5.671 2.629 0.3762 -0.8757 2.6537 21303TIP3 OH220482 2.074 0.442 11.565 0.1433 0.0635 0.2299 21303TIP3 H120483 2.002 0.441 11.629 -0.3076 0.4463 -0.2618 21303TIP3 H220484 2.080 0.534 11.538 0.5487 -0.0410 -0.0329 21304TIP3 OH220485 4.499 8.709 9.787 0.4259 -0.1900 0.1620 21304TIP3 H120486 4.586 8.670 9.777 1.2601 1.8795 -1.5785 21304TIP3 H220487 4.453 8.686 9.706 0.0017 0.1810 0.2933 21305TIP3 OH220488 5.751 8.071 3.574 -0.6116 -0.3922 -0.7199 21305TIP3 H120489 5.708 8.146 3.613 0.2848 -0.8924 1.3576 21305TIP3 H220490 5.684 8.003 3.570 -0.6724 -0.3964 0.1972 21306TIP3 OH220491 6.589 2.759 2.080 0.2737 0.1945 -0.1781 21306TIP3 H120492 6.501 2.785 2.107 0.7111 2.0034 -0.3840 21306TIP3 H220493 6.574 2.688 2.017 -1.0504 0.6558 -0.4195 21307TIP3 OH220494 6.980 5.642 4.000 0.2298 -0.1644 -0.1066 21307TIP3 H120495 7.027 5.660 4.082 -0.7111 -0.1905 0.4489 21307TIP3 H220496 6.966 5.547 4.000 -1.1275 0.0083 0.4796 21308TIP3 OH220497 10.296 10.306 3.823 0.0599 0.1222 0.0139 21308TIP3 H120498 10.310 10.222 3.780 -3.1934 -0.0896 -0.8527 21308TIP3 H220499 10.267 10.365 3.753 -2.7874 0.4924 1.3984 21309TIP3 OH220500 2.253 1.671 5.018 0.1428 -0.3639 0.2247 21309TIP3 H120501 2.290 1.743 5.068 -1.2164 1.8909 -1.7899 21309TIP3 H220502 2.324 1.641 4.961 0.7469 -0.7227 1.1502 21310TIP3 OH220503 10.293 8.242 13.280 0.7295 -0.2766 -0.1818 21310TIP3 H120504 10.375 8.257 13.328 0.9927 -0.2611 -0.6351 21310TIP3 H220505 10.293 8.309 13.212 0.6360 -0.6706 -0.5686 21311TIP3 OH220506 4.159 9.880 11.924 -0.2000 -0.1361 0.3770 21311TIP3 H120507 4.219 9.814 11.958 -0.7261 -0.0713 1.4638 21311TIP3 H220508 4.214 9.936 11.869 0.3279 -1.2383 -0.2792 21312TIP3 OH220509 4.201 6.570 9.267 0.1626 0.1655 -0.5631 21312TIP3 H120510 4.155 6.504 9.216 -2.9989 -0.0940 2.2924 21312TIP3 H220511 4.159 6.652 9.243 -0.6363 0.1727 0.7858 21313TIP3 OH220512 2.690 7.753 12.711 -0.5525 -0.3423 -0.0783 21313TIP3 H120513 2.664 7.844 12.729 -0.0989 -0.3486 0.6353 21313TIP3 H220514 2.632 7.726 12.639 -1.0053 0.3596 0.0076 21314TIP3 OH220515 6.854 1.902 2.552 -0.2893 -0.4731 0.7456 21314TIP3 H120516 6.893 1.984 2.583 -1.8094 0.5944 -0.0686 21314TIP3 H220517 6.790 1.929 2.487 -0.1987 -2.3855 -0.1975 21315TIP3 OH220518 1.179 10.934 9.518 0.3555 1.2919 0.0981 21315TIP3 H120519 1.154 10.968 9.604 -0.4075 0.5842 0.1698 21315TIP3 H220520 1.099 10.941 9.465 0.9959 2.3371 -0.7626 21316TIP3 OH220521 5.280 3.444 0.809 -0.2738 0.2305 0.0476 21316TIP3 H120522 5.260 3.535 0.830 1.2995 0.6041 0.0545 21316TIP3 H220523 5.231 3.426 0.729 -1.7249 0.6146 0.8150 21317TIP3 OH220524 3.713 6.597 12.675 -0.6970 -0.5789 0.2037 21317TIP3 H120525 3.666 6.592 12.592 -0.5903 -0.8938 0.1635 21317TIP3 H220526 3.643 6.600 12.741 -0.8226 1.2774 0.0352 21318TIP3 OH220527 9.997 8.498 9.545 -0.2386 -0.2796 0.2597 21318TIP3 H120528 10.079 8.482 9.497 -0.3037 0.4387 -0.1116 21318TIP3 H220529 9.929 8.481 9.481 -0.3911 -0.9636 0.5945 21319TIP3 OH220530 10.338 3.201 0.526 0.4925 -0.3337 0.3770 21319TIP3 H120531 10.370 3.246 0.604 -2.3716 0.4496 1.2306 21319TIP3 H220532 10.332 3.109 0.552 -0.4408 -0.0770 1.1396 21320TIP3 OH220533 8.209 11.348 11.735 0.0738 -0.0788 0.4910 21320TIP3 H120534 8.184 11.437 11.761 0.6235 -0.2709 1.7634 21320TIP3 H220535 8.236 11.356 11.644 0.1530 1.0751 0.6023 21321TIP3 OH220536 6.612 11.331 2.738 0.2686 -0.1427 0.2217 21321TIP3 H120537 6.603 11.358 2.830 0.5379 -0.4142 0.3307 21321TIP3 H220538 6.544 11.265 2.726 0.5473 -0.4607 0.3668 21322TIP3 OH220539 1.235 9.681 13.266 0.4382 0.6217 0.6432 21322TIP3 H120540 1.209 9.595 13.233 -0.3245 0.8960 0.5004 21322TIP3 H220541 1.315 9.702 13.219 0.8982 -0.2193 1.0343 21323TIP3 OH220542 5.922 5.499 2.535 0.0899 0.7169 -0.3875 21323TIP3 H120543 5.862 5.569 2.562 1.0383 2.1115 -1.6827 21323TIP3 H220544 5.885 5.466 2.453 0.2990 0.5639 -0.4200 21324TIP3 OH220545 3.424 6.565 10.381 0.4649 0.1442 0.1684 21324TIP3 H120546 3.432 6.650 10.423 0.3768 0.1703 0.1307 21324TIP3 H220547 3.513 6.529 10.384 0.3293 -0.1601 1.0388 21325TIP3 OH220548 2.278 2.712 1.803 0.8120 0.5316 0.3280 21325TIP3 H120549 2.354 2.660 1.831 -0.3373 -1.6931 -0.5170 21325TIP3 H220550 2.291 2.797 1.847 2.5365 -0.5650 2.1226 21326TIP3 OH220551 4.112 11.620 13.434 -0.1672 0.0977 0.4647 21326TIP3 H120552 4.197 11.576 13.422 0.1265 1.2466 -2.3029 21326TIP3 H220553 4.130 11.688 13.500 1.0300 0.2167 0.0475 21327TIP3 OH220554 2.702 8.310 9.559 0.1009 0.6405 0.1264 21327TIP3 H120555 2.790 8.283 9.534 -0.1701 -0.0036 -0.1722 21327TIP3 H220556 2.645 8.266 9.495 -0.7271 -2.1666 2.5481 21328TIP3 OH220557 0.769 10.258 5.105 -0.5015 -0.4088 -0.2936 21328TIP3 H120558 0.822 10.254 5.184 -0.3384 -2.2119 -0.4453 21328TIP3 H220559 0.827 10.294 5.038 -0.3170 0.1346 0.1583 21329TIP3 OH220560 7.957 9.016 1.773 0.1247 -0.3945 0.2515 21329TIP3 H120561 7.937 8.962 1.849 1.4523 1.4865 2.0547 21329TIP3 H220562 7.928 9.104 1.798 1.6508 0.4979 -0.9483 21330TIP3 OH220563 3.978 7.375 2.655 -0.0055 0.2628 1.1628 21330TIP3 H120564 3.928 7.311 2.705 -0.2421 0.2541 0.9138 21330TIP3 H220565 4.035 7.416 2.720 -1.8499 1.7902 1.9117 21331TIP3 OH220566 7.708 1.742 11.092 0.0379 0.5519 0.2179 21331TIP3 H120567 7.655 1.673 11.051 -0.3499 0.4459 0.8850 21331TIP3 H220568 7.748 1.788 11.018 -1.5037 1.0441 -0.3475 21332TIP3 OH220569 0.353 8.138 4.105 0.6586 0.4000 -0.6156 21332TIP3 H120570 0.421 8.081 4.069 0.5135 0.2230 -0.6083 21332TIP3 H220571 0.280 8.079 4.124 0.1971 0.7032 -1.3845 21333TIP3 OH220572 10.767 6.059 1.196 -0.2808 0.0671 -0.0719 21333TIP3 H120573 10.696 6.008 1.157 -1.3211 -0.3414 2.1513 21333TIP3 H220574 10.831 5.994 1.223 -0.8335 0.0497 1.2696 21334TIP3 OH220575 3.196 0.919 1.790 0.1905 0.3854 -0.6563 21334TIP3 H120576 3.236 0.851 1.843 -4.3230 -0.3587 2.3491 21334TIP3 H220577 3.234 1.001 1.822 2.0941 -0.3850 -0.8434 21335TIP3 OH220578 8.043 1.296 0.709 -0.4536 0.5915 -0.1241 21335TIP3 H120579 8.006 1.361 0.649 0.2288 2.5724 1.4635 21335TIP3 H220580 7.988 1.302 0.787 0.5420 0.3757 0.6127 21336TIP3 OH220581 8.179 7.633 2.246 -0.8008 0.4011 -0.6092 21336TIP3 H120582 8.235 7.566 2.209 -1.5335 -1.0554 0.8037 21336TIP3 H220583 8.212 7.647 2.335 -0.8710 1.6984 -0.7540 21337TIP3 OH220584 2.610 3.916 4.975 -0.4224 -0.3640 -0.1482 21337TIP3 H120585 2.608 4.008 4.951 0.7216 -0.2782 0.0261 21337TIP3 H220586 2.662 3.913 5.055 -2.7931 -0.8420 1.4471 21338TIP3 OH220587 6.905 5.911 9.846 0.3423 0.4968 -0.1088 21338TIP3 H120588 6.884 5.955 9.928 0.6290 -0.0133 0.2406 21338TIP3 H220589 6.899 5.817 9.866 -1.3646 0.3592 -1.1351 21339TIP3 OH220590 2.381 8.129 3.791 0.8632 -0.1361 -0.0981 21339TIP3 H120591 2.337 8.204 3.749 0.0721 -0.7940 -0.4635 21339TIP3 H220592 2.403 8.160 3.879 1.8586 1.0115 -0.7073 21340TIP3 OH220593 0.520 5.147 11.169 0.0850 -0.7532 0.1801 21340TIP3 H120594 0.578 5.216 11.137 1.4315 -1.4403 1.0722 21340TIP3 H220595 0.570 5.066 11.157 -1.5666 -1.6558 -1.1129 21341TIP3 OH220596 4.190 2.566 10.369 0.5093 0.2353 0.2182 21341TIP3 H120597 4.140 2.546 10.290 0.3456 -1.5130 0.7286 21341TIP3 H220598 4.281 2.568 10.341 0.7038 -2.8522 0.3565 21342TIP3 OH220599 10.411 10.288 0.862 0.1164 -0.0201 -0.2112 21342TIP3 H120600 10.337 10.285 0.922 -0.8228 2.2410 -1.1682 21342TIP3 H220601 10.451 10.374 0.878 -0.0758 0.5858 -2.6591 21343TIP3 OH220602 4.350 9.565 2.479 0.2441 -0.3352 0.1760 21343TIP3 H120603 4.433 9.554 2.433 1.1092 -2.2537 2.0268 21343TIP3 H220604 4.372 9.622 2.554 -0.0816 -0.8870 0.7000 21344TIP3 OH220605 6.419 1.843 12.220 -0.0785 0.2548 -0.3370 21344TIP3 H120606 6.503 1.823 12.178 0.5265 1.4833 0.2464 21344TIP3 H220607 6.375 1.902 12.159 0.6213 1.7042 0.5222 21345TIP3 OH220608 7.271 0.209 4.326 1.0406 0.1951 0.0478 21345TIP3 H120609 7.274 0.120 4.290 0.4463 -0.0718 0.6447 21345TIP3 H220610 7.331 0.206 4.400 0.8341 0.2228 0.2163 21346TIP3 OH220611 8.882 0.642 2.822 -0.3748 0.1384 0.2880 21346TIP3 H120612 8.903 0.722 2.870 -0.6100 0.4877 -0.1922 21346TIP3 H220613 8.799 0.661 2.779 0.6500 0.4556 -1.6648 21347TIP3 OH220614 2.598 9.782 4.616 -0.4065 0.2787 -0.4400 21347TIP3 H120615 2.654 9.788 4.694 -0.7708 -0.7138 -0.0884 21347TIP3 H220616 2.613 9.864 4.570 -0.4068 1.0350 0.8361 21348TIP3 OH220617 11.550 0.427 0.937 -0.0408 0.1911 -0.1033 21348TIP3 H120618 11.560 0.516 0.904 -0.1519 0.0552 -0.5172 21348TIP3 H220619 11.597 0.426 1.020 -2.4360 1.4412 1.3788 21349TIP3 OH220620 9.952 4.932 11.073 -0.1720 0.0717 0.3247 21349TIP3 H120621 10.029 4.934 11.015 -0.3852 -0.3807 0.0122 21349TIP3 H220622 9.917 5.021 11.069 0.7751 0.4956 1.0826 21350TIP3 OH220623 11.039 5.066 10.922 0.7338 0.4461 -0.0635 21350TIP3 H120624 11.020 4.973 10.917 0.7547 0.4594 -0.3994 21350TIP3 H220625 11.075 5.089 10.835 -2.4230 1.4627 -1.2314 21351TIP3 OH220626 1.475 9.882 10.232 0.2771 0.0916 -0.0392 21351TIP3 H120627 1.391 9.913 10.198 1.0946 0.8960 -1.4147 21351TIP3 H220628 1.454 9.799 10.275 -1.1865 0.1947 -0.4873 21352TIP3 OH220629 9.458 9.796 2.994 0.0836 0.1327 -0.0156 21352TIP3 H120630 9.411 9.729 2.945 -0.3355 0.1579 0.3439 21352TIP3 H220631 9.494 9.855 2.926 -0.5923 0.2391 -0.2881 21353TIP3 OH220632 9.345 0.860 4.186 -0.1498 0.2107 -0.1217 21353TIP3 H120633 9.272 0.869 4.125 1.6163 0.1526 -2.3884 21353TIP3 H220634 9.422 0.884 4.135 1.4599 0.1984 2.1328 21354TIP3 OH220635 11.567 5.294 1.264 -0.1442 -0.2924 -0.4654 21354TIP3 H120636 11.576 5.241 1.343 0.4907 0.0557 -0.3005 21354TIP3 H220637 11.656 5.299 1.228 -0.3585 -0.1172 -0.9892 21355TIP3 OH220638 3.919 10.503 12.734 0.4955 0.0647 0.0950 21355TIP3 H120639 3.931 10.588 12.690 2.4293 -0.6654 -0.9398 21355TIP3 H220640 3.960 10.515 12.820 1.6190 -0.0732 -0.4077 21356TIP3 OH220641 0.390 2.151 1.716 -0.2337 0.8382 0.2555 21356TIP3 H120642 0.376 2.182 1.626 -1.3048 0.9400 0.4442 21356TIP3 H220643 0.394 2.056 1.708 1.8668 0.9231 -0.1706 21357TIP3 OH220644 7.563 6.655 1.642 0.1466 -0.0693 0.3638 21357TIP3 H120645 7.650 6.668 1.604 -0.0713 -0.1414 -0.1609 21357TIP3 H220646 7.517 6.599 1.579 -0.5343 0.5862 0.2603 21358TIP3 OH220647 2.771 3.802 9.019 -0.0475 0.5659 1.1860 21358TIP3 H120648 2.829 3.726 9.016 0.3458 0.8524 1.4629 21358TIP3 H220649 2.751 3.820 8.927 0.2986 0.4590 1.0889 21359TIP3 OH220650 1.771 4.544 11.239 0.2276 0.4061 -0.7269 21359TIP3 H120651 1.795 4.634 11.218 -0.5337 0.3995 -1.6588 21359TIP3 H220652 1.684 4.551 11.279 -0.2972 0.0101 -1.7632 21360TIP3 OH220653 5.687 7.983 11.016 -0.3821 0.0265 -0.5685 21360TIP3 H120654 5.770 8.019 10.987 -0.8381 -0.7005 -3.0486 21360TIP3 H220655 5.694 7.889 11.000 -1.6400 -0.0530 -0.8291 21361TIP3 OH220656 6.885 0.726 2.068 -0.1033 -0.2730 0.0986 21361TIP3 H120657 6.848 0.649 2.026 0.1767 0.6615 -1.9750 21361TIP3 H220658 6.950 0.691 2.129 0.1509 -1.6753 -0.9328 21362TIP3 OH220659 1.819 9.176 2.668 0.1862 -0.6269 0.5843 21362TIP3 H120660 1.892 9.127 2.707 0.8876 -0.7988 -0.9072 21362TIP3 H220661 1.849 9.267 2.666 -0.7446 -0.2239 2.4707 21363TIP3 OH220662 6.879 5.893 2.647 0.1572 -0.3377 0.4467 21363TIP3 H120663 6.880 5.934 2.560 1.2572 -0.8182 0.2217 21363TIP3 H220664 6.799 5.840 2.647 0.9717 -1.6429 -0.9212 21364TIP3 OH220665 9.326 3.471 1.816 -0.3784 -1.1455 -0.4226 21364TIP3 H120666 9.318 3.532 1.890 -0.4283 -1.2261 -0.3622 21364TIP3 H220667 9.259 3.405 1.832 0.4655 -1.8933 0.1571 21365TIP3 OH220668 0.884 3.692 0.438 -0.4153 0.1909 -0.6619 21365TIP3 H120669 0.848 3.779 0.453 1.0772 0.4677 2.1376 21365TIP3 H220670 0.844 3.638 0.507 1.5088 -0.3625 0.0997 21366TIP3 OH220671 6.358 2.013 1.866 0.0778 -0.4808 0.5256 21366TIP3 H120672 6.268 2.038 1.845 0.4109 0.1313 -0.2649 21366TIP3 H220673 6.359 1.918 1.860 -0.8639 -0.6057 2.0413 21367TIP3 OH220674 8.659 1.984 4.220 -0.1045 0.2531 -0.1208 21367TIP3 H120675 8.643 1.918 4.153 0.4363 -0.1908 0.1783 21367TIP3 H220676 8.751 2.006 4.211 0.0872 -0.1448 0.7679 21368TIP3 OH220677 5.665 9.133 10.186 0.0703 -0.2609 0.5633 21368TIP3 H120678 5.636 9.052 10.227 0.1059 -0.8864 -0.6231 21368TIP3 H220679 5.584 9.172 10.151 0.0601 0.2063 1.0810 21369TIP3 OH220680 8.140 3.044 3.853 0.2616 0.3028 -0.4867 21369TIP3 H120681 8.066 3.079 3.902 -0.4220 1.0272 -1.9777 21369TIP3 H220682 8.211 3.040 3.917 -0.9865 -0.2650 0.9475 21370TIP3 OH220683 2.959 10.321 3.258 -0.2732 0.0503 0.1930 21370TIP3 H120684 2.934 10.374 3.334 -1.0337 1.8399 -1.2386 21370TIP3 H220685 2.879 10.273 3.235 -0.0314 -0.5224 0.5157 21371TIP3 OH220686 4.976 0.376 3.068 0.1550 0.1022 -0.0244 21371TIP3 H120687 5.016 0.432 3.001 -1.6550 -1.2905 -2.4309 21371TIP3 H220688 4.896 0.421 3.092 0.1779 -0.0178 0.2766 21372TIP3 OH220689 3.240 10.819 12.869 -0.3103 0.6858 -0.4011 21372TIP3 H120690 3.183 10.856 12.937 0.3047 2.5313 -0.8434 21372TIP3 H220691 3.328 10.826 12.904 -0.1849 -0.8190 -0.3295 21373TIP3 OH220692 3.897 2.850 10.140 -0.2480 0.3931 0.5324 21373TIP3 H120693 3.923 2.853 10.232 -0.0006 -1.2012 0.5419 21373TIP3 H220694 3.815 2.899 10.136 0.3553 1.5161 1.3642 21374TIP3 OH220695 6.346 8.487 11.872 -0.0574 0.0735 0.2132 21374TIP3 H120696 6.269 8.543 11.880 -0.3233 0.1777 -2.1538 21374TIP3 H220697 6.333 8.441 11.789 2.2441 -0.1847 -0.0651 21375TIP3 OH220698 2.117 6.415 1.827 -0.7473 -0.0770 -0.0244 21375TIP3 H120699 2.157 6.342 1.780 -1.6154 -0.3784 -0.3136 21375TIP3 H220700 2.188 6.478 1.838 -0.2025 -0.5888 -0.5464 21376TIP3 OH220701 10.320 10.901 12.774 0.2258 0.4499 -0.1663 21376TIP3 H120702 10.375 10.976 12.796 0.0166 -0.0353 2.2823 21376TIP3 H220703 10.348 10.876 12.686 1.7731 2.0672 -0.1892 21377TIP3 OH220704 7.130 4.357 9.837 0.4478 0.3452 -0.1780 21377TIP3 H120705 7.076 4.357 9.758 -0.3637 -1.2080 0.3245 21377TIP3 H220706 7.088 4.420 9.895 -0.3619 -0.2341 -0.1156 21378TIP3 OH220707 9.464 0.448 0.267 -0.7726 -0.0485 -0.6193 21378TIP3 H120708 9.403 0.490 0.205 -1.4233 -0.1210 -0.0445 21378TIP3 H220709 9.551 0.472 0.235 -1.0945 2.6884 0.3071 21379TIP3 OH220710 8.108 7.375 1.283 0.2859 -0.5828 0.4152 21379TIP3 H120711 8.170 7.437 1.246 0.6700 -1.8260 -1.1357 21379TIP3 H220712 8.042 7.429 1.325 2.3894 0.7979 2.1769 21380TIP3 OH220713 3.014 8.078 1.526 0.2808 -0.1208 0.1416 21380TIP3 H120714 2.924 8.099 1.551 0.4273 0.1346 0.4669 21380TIP3 H220715 3.031 7.993 1.567 -0.6752 -1.4757 -2.0572 21381TIP3 OH220716 3.698 7.293 11.663 0.1701 -0.0731 0.4810 21381TIP3 H120717 3.729 7.383 11.673 2.6406 -0.6520 -1.1196 21381TIP3 H220718 3.659 7.291 11.575 0.2139 -0.6057 0.4748 21382TIP3 OH220719 11.326 6.449 10.780 -0.0516 0.4016 0.2163 21382TIP3 H120720 11.407 6.495 10.801 0.4380 -1.0897 1.8342 21382TIP3 H220721 11.355 6.362 10.750 -0.9970 0.6030 -1.4207 21383TIP3 OH220722 5.745 2.614 13.329 0.0376 0.4754 0.2320 21383TIP3 H120723 5.667 2.631 13.382 0.4359 -1.0418 1.3815 21383TIP3 H220724 5.809 2.580 13.392 1.1393 0.3130 -0.9390 21384TIP3 OH220725 4.268 6.929 3.012 0.8689 -0.7956 -0.3103 21384TIP3 H120726 4.320 6.989 2.958 -1.9721 1.8911 -0.3063 21384TIP3 H220727 4.214 6.880 2.950 -0.9428 0.8524 -0.1056 21385TIP3 OH220728 1.324 4.770 2.641 -0.6057 0.4225 -0.4338 21385TIP3 H120729 1.249 4.713 2.659 -0.2749 0.3787 0.9799 21385TIP3 H220730 1.392 4.710 2.610 0.2867 -0.3421 2.5864 21386TIP3 OH220731 9.767 11.276 2.520 -0.0381 0.0334 0.3813 21386TIP3 H120732 9.761 11.302 2.428 1.1181 -1.4730 -0.1571 21386TIP3 H220733 9.676 11.274 2.551 -0.5554 -0.7378 -1.1043 21387TIP3 OH220734 7.639 7.804 0.183 -0.1720 0.1265 0.5099 21387TIP3 H120735 7.718 7.801 0.237 -0.3013 3.5412 1.0916 21387TIP3 H220736 7.568 7.820 0.245 -0.2831 4.4845 -0.3980 21388TIP3 OH220737 7.611 11.454 4.467 0.2954 -0.1006 -0.7827 21388TIP3 H120738 7.621 11.387 4.536 0.3917 0.9174 0.2276 21388TIP3 H220739 7.518 11.450 4.444 -0.3778 1.3492 1.3687 21389TIP3 OH220740 10.147 3.885 11.299 0.7193 0.3646 -0.4737 21389TIP3 H120741 10.149 3.809 11.241 -1.2279 0.2849 -0.4957 21389TIP3 H220742 10.238 3.916 11.301 1.5725 -1.9755 -0.3924 21390TIP3 OH220743 1.433 0.722 1.789 0.1060 0.2746 -0.3168 21390TIP3 H120744 1.474 0.736 1.874 0.4267 -0.3246 -0.3652 21390TIP3 H220745 1.467 0.637 1.760 -1.4037 -0.3961 -0.2250 21391TIP3 OH220746 1.318 2.412 3.345 -0.0923 -0.2920 -0.1649 21391TIP3 H120747 1.391 2.438 3.401 -0.3398 1.8515 -0.7209 21391TIP3 H220748 1.359 2.381 3.264 0.2331 -0.0710 -0.0865 21392TIP3 OH220749 5.370 6.106 11.269 -0.2396 -0.3563 -0.5257 21392TIP3 H120750 5.307 6.145 11.329 -2.3448 -1.1161 -2.1022 21392TIP3 H220751 5.394 6.023 11.310 1.0059 0.6315 0.8335 21393TIP3 OH220752 5.302 0.178 12.345 0.1473 -0.5217 0.1569 21393TIP3 H120753 5.349 0.110 12.296 0.8822 0.2181 -0.1879 21393TIP3 H220754 5.370 0.223 12.395 -0.2064 0.4283 -0.1916 21394TIP3 OH220755 6.987 4.081 11.055 -0.7426 0.6899 -0.0210 21394TIP3 H120756 6.975 4.150 11.120 -0.4777 -1.0920 2.0247 21394TIP3 H220757 7.080 4.087 11.031 -1.3185 2.8655 -2.1685 21395TIP3 OH220758 8.289 4.988 3.468 -0.5348 0.2763 -0.5154 21395TIP3 H120759 8.267 4.895 3.477 -1.2088 0.4681 -0.1365 21395TIP3 H220760 8.377 4.988 3.429 -0.6285 -0.5162 -0.7497 21396TIP3 OH220761 4.683 2.081 1.032 0.7266 -0.2658 0.3239 21396TIP3 H120762 4.706 2.164 0.991 1.8623 -0.1066 1.2121 21396TIP3 H220763 4.747 2.019 0.998 -0.6936 -1.0241 -1.0584 21397TIP3 OH220764 4.935 1.617 9.913 0.3597 0.3222 -0.1039 21397TIP3 H120765 4.931 1.570 9.829 0.4568 -2.9471 1.5675 21397TIP3 H220766 4.917 1.708 9.890 -1.4787 -0.7102 -3.4391 21398TIP3 OH220767 6.292 9.153 2.503 -0.1152 0.1635 -0.3160 21398TIP3 H120768 6.339 9.135 2.584 -0.4754 2.3118 0.4370 21398TIP3 H220769 6.339 9.102 2.436 0.5572 -1.1552 1.1051 21399TIP3 OH220770 10.938 2.817 3.517 0.6214 -0.5150 0.1020 21399TIP3 H120771 11.003 2.748 3.531 1.5162 0.1880 -0.4634 21399TIP3 H220772 10.929 2.860 3.602 1.5419 -0.0833 -0.0025 21400TIP3 OH220773 4.895 4.590 11.370 -0.1491 0.0651 0.3142 21400TIP3 H120774 4.800 4.599 11.366 -0.2422 -0.8715 -2.3984 21400TIP3 H220775 4.929 4.671 11.332 -0.1788 -1.4836 -3.4623 21401TIP3 OH220776 5.127 8.597 8.567 -0.2717 -0.2192 0.2230 21401TIP3 H120777 5.079 8.589 8.484 -0.4873 1.7078 0.1149 21401TIP3 H220778 5.146 8.507 8.592 -1.0777 -0.8952 -1.4118 21402TIP3 OH220779 5.574 7.058 1.554 0.1369 0.3619 0.0510 21402TIP3 H120780 5.616 6.993 1.497 -0.1092 0.6473 -0.4529 21402TIP3 H220781 5.516 7.107 1.497 -1.2278 -0.3016 0.8229 21403TIP3 OH220782 1.477 7.985 11.763 0.3529 -0.1408 0.7646 21403TIP3 H120783 1.557 8.037 11.760 -0.5942 1.4223 1.2911 21403TIP3 H220784 1.424 8.025 11.832 -0.3109 -2.0270 1.4353 21404TIP3 OH220785 1.880 11.376 11.922 0.2942 -0.4934 -0.2798 21404TIP3 H120786 1.856 11.428 11.846 -2.0622 -0.4261 0.4260 21404TIP3 H220787 1.972 11.354 11.908 0.9969 2.5950 -1.3185 21405TIP3 OH220788 0.531 9.143 9.234 0.7407 -0.0115 -0.0837 21405TIP3 H120789 0.451 9.193 9.244 1.5231 1.1214 0.8016 21405TIP3 H220790 0.550 9.145 9.140 -1.0007 -1.5486 -0.5224 21406TIP3 OH220791 6.574 2.392 13.538 0.0376 0.5612 0.5595 21406TIP3 H120792 6.635 2.435 13.598 1.2721 -0.4777 0.0938 21406TIP3 H220793 6.612 2.408 13.451 -1.3006 1.3629 0.0928 21407TIP3 OH220794 9.476 0.922 10.367 -0.2315 -0.1658 -0.5387 21407TIP3 H120795 9.522 0.982 10.426 -2.0819 0.5456 0.2452 21407TIP3 H220796 9.546 0.867 10.330 1.5418 2.3613 -1.2127 21408TIP3 OH220797 0.031 6.323 1.011 -0.0010 0.3120 -0.0212 21408TIP3 H120798 -0.048 6.339 0.959 0.4064 0.1024 -0.7206 21408TIP3 H220799 0.073 6.409 1.017 0.8177 0.0515 -1.5053 21409TIP3 OH220800 0.838 8.616 11.956 -0.2504 0.0873 -0.3405 21409TIP3 H120801 0.784 8.695 11.956 1.2541 1.1832 -1.2662 21409TIP3 H220802 0.886 8.620 12.038 -1.7134 -1.0421 0.6230 21410TIP3 OH220803 3.567 10.008 1.642 -0.2553 -0.2085 -0.4327 21410TIP3 H120804 3.535 10.084 1.690 0.1841 0.7433 -1.6242 21410TIP3 H220805 3.525 10.013 1.557 -1.3607 -2.1244 -0.0552 21411TIP3 OH220806 8.199 4.974 11.392 0.0244 0.7132 -0.3196 21411TIP3 H120807 8.256 4.987 11.468 0.6605 1.1759 -0.8660 21411TIP3 H220808 8.188 5.061 11.354 0.0593 0.4229 -1.0026 21412TIP3 OH220809 3.753 9.183 0.592 -0.2090 -0.0601 -0.6651 21412TIP3 H120810 3.780 9.094 0.570 -0.3056 0.1751 -1.8173 21412TIP3 H220811 3.832 9.235 0.579 0.6135 -0.3111 2.6166 21413TIP3 OH220812 1.286 10.892 5.165 -0.4803 0.5029 -0.6059 21413TIP3 H120813 1.330 10.904 5.081 -2.0254 2.6765 -1.2100 21413TIP3 H220814 1.193 10.905 5.145 -1.0089 -0.1194 1.2463 21414TIP3 OH220815 5.455 1.213 2.223 -0.4444 0.4604 0.3612 21414TIP3 H120816 5.510 1.141 2.255 0.1784 1.3029 1.2463 21414TIP3 H220817 5.417 1.250 2.302 -0.7248 1.1363 -0.0847 21415TIP3 OH220818 1.911 10.861 11.992 -0.3693 -0.3959 0.2854 21415TIP3 H120819 1.836 10.883 12.047 -0.2205 0.1124 0.2956 21415TIP3 H220820 1.988 10.890 12.042 -0.3077 1.4928 -0.8007 21416TIP3 OH220821 8.456 8.141 3.374 0.7082 -0.4459 0.3627 21416TIP3 H120822 8.381 8.194 3.349 -0.1045 -1.6265 0.2617 21416TIP3 H220823 8.424 8.051 3.374 1.5942 -0.8051 2.2351 21417TIP3 OH220824 9.970 7.086 12.551 0.3728 0.6332 -0.1893 21417TIP3 H120825 10.029 7.152 12.514 1.1959 0.8718 1.4595 21417TIP3 H220826 9.967 7.106 12.645 -1.4068 -0.1105 -0.0386 21418TIP3 OH220827 8.170 1.287 9.865 -0.6549 0.0819 0.8063 21418TIP3 H120828 8.149 1.238 9.786 -0.9629 2.3716 -0.6347 21418TIP3 H220829 8.121 1.369 9.857 0.2250 0.8875 2.7989 21419TIP3 OH220830 10.232 3.691 11.518 -0.3192 0.4134 0.0226 21419TIP3 H120831 10.201 3.616 11.468 2.1434 0.0531 -1.0854 21419TIP3 H220832 10.218 3.766 11.461 -0.2259 0.4088 -0.0068 21420TIP3 OH220833 2.269 10.458 12.772 0.2340 -0.0270 0.4503 21420TIP3 H120834 2.289 10.371 12.807 1.1989 0.0974 0.2353 21420TIP3 H220835 2.311 10.519 12.833 0.0454 0.2643 0.2934 21421TIP3 OH220836 3.021 6.746 13.269 0.4244 -0.2346 0.7893 21421TIP3 H120837 2.958 6.675 13.280 -1.5998 1.0560 -1.3324 21421TIP3 H220838 2.980 6.804 13.204 2.5788 2.1611 1.3957 21422TIP3 OH220839 4.884 6.373 11.132 -0.0527 0.4274 -0.0106 21422TIP3 H120840 4.947 6.311 11.094 -2.0337 -2.7989 1.5204 21422TIP3 H220841 4.859 6.429 11.059 0.5057 -1.8005 -2.0529 21423TIP3 OH220842 4.317 4.155 11.382 -0.0994 0.6169 -0.4993 21423TIP3 H120843 4.233 4.159 11.337 -0.0882 1.2014 -0.4810 21423TIP3 H220844 4.361 4.079 11.344 -1.5301 -1.1227 1.1144 21424TIP3 OH220845 1.578 3.796 13.358 0.1910 0.4492 -0.6358 21424TIP3 H120846 1.649 3.844 13.315 -0.0607 1.0557 -0.3945 21424TIP3 H220847 1.603 3.704 13.351 4.3582 0.6474 4.9640 21425TIP3 OH220848 3.592 10.765 12.307 -0.3273 0.0705 -0.4259 21425TIP3 H120849 3.518 10.766 12.248 -1.3146 -0.6480 0.7580 21425TIP3 H220850 3.669 10.777 12.250 -1.2265 -0.6253 -1.8214 21426TIP3 OH220851 4.837 3.375 4.265 0.7435 0.0639 -0.5400 21426TIP3 H120852 4.807 3.305 4.207 -0.2295 -0.8636 0.9806 21426TIP3 H220853 4.766 3.439 4.263 -0.6775 -1.2717 1.6430 21427TIP3 OH220854 5.335 8.331 10.349 0.3859 0.7800 0.3408 21427TIP3 H120855 5.346 8.275 10.273 -3.1576 0.3505 -0.0422 21427TIP3 H220856 5.358 8.276 10.424 -1.0805 -0.5804 -0.1571 21428TIP3 OH220857 7.447 3.015 11.443 -0.6652 0.4050 0.2737 21428TIP3 H120858 7.416 3.090 11.393 1.7615 0.2912 -1.5613 21428TIP3 H220859 7.480 3.053 11.524 2.3798 1.7521 -1.4296 21429TIP3 OH220860 4.480 3.847 10.370 0.5585 0.3293 0.0885 21429TIP3 H120861 4.553 3.818 10.315 -0.3804 1.8116 -2.0716 21429TIP3 H220862 4.404 3.843 10.313 -0.3373 2.7462 1.0093 21430TIP3 OH220863 8.812 2.566 1.434 -0.4656 0.4337 0.0421 21430TIP3 H120864 8.786 2.507 1.363 -0.4582 0.5399 -0.0492 21430TIP3 H220865 8.784 2.522 1.514 0.5941 -0.2489 0.0546 21431TIP3 OH220866 7.022 6.948 3.934 -0.5119 -0.1691 -0.1922 21431TIP3 H120867 6.933 6.967 3.906 0.3795 1.8025 -2.0184 21431TIP3 H220868 7.070 7.029 3.917 1.6959 -1.2575 0.4409 21432TIP3 OH220869 7.745 1.352 2.027 -0.0029 -0.1195 0.5460 21432TIP3 H120870 7.721 1.259 2.027 -0.8023 0.0627 -0.6897 21432TIP3 H220871 7.824 1.356 1.974 -0.6645 0.0447 -0.4563 21433TIP3 OH220872 2.059 7.014 5.337 0.6785 0.0218 -0.2624 21433TIP3 H120873 2.070 7.099 5.295 1.7308 -0.7587 -1.6437 21433TIP3 H220874 1.986 7.026 5.397 -0.4866 1.3750 -1.8648 21434TIP3 OH220875 7.614 3.559 9.842 0.5806 -0.6808 -0.4210 21434TIP3 H120876 7.543 3.563 9.778 1.2550 0.5200 -1.1275 21434TIP3 H220877 7.642 3.467 9.841 -1.7126 -1.4652 0.7537 21435TIP3 OH220878 4.761 7.694 12.095 -0.0178 0.3612 -0.1799 21435TIP3 H120879 4.854 7.702 12.075 0.1836 0.1083 0.6210 21435TIP3 H220880 4.717 7.719 12.014 0.7422 0.6577 -0.5129 21436TIP3 OH220881 0.564 5.481 4.446 0.5014 -0.1645 -0.0450 21436TIP3 H120882 0.607 5.562 4.418 2.0076 -0.9422 -0.0865 21436TIP3 H220883 0.607 5.459 4.529 1.0753 -1.6207 -0.7003 21437TIP3 OH220884 10.783 9.182 13.446 0.0282 0.0418 0.0520 21437TIP3 H120885 10.785 9.090 13.421 2.1841 0.0641 0.0072 21437TIP3 H220886 10.756 9.181 13.538 -2.7167 -0.3785 -0.6525 21438TIP3 OH220887 8.159 1.341 3.548 0.0860 -0.1882 -0.6463 21438TIP3 H120888 8.070 1.375 3.553 -0.1683 -0.6294 -1.8133 21438TIP3 H220889 8.198 1.364 3.632 -0.8094 0.8846 -0.5040 21439TIP3 OH220890 0.962 5.697 11.647 -0.2599 0.1255 0.9628 21439TIP3 H120891 1.009 5.742 11.718 1.6981 -0.9951 0.4442 21439TIP3 H220892 1.004 5.611 11.641 -0.1572 0.2910 -1.7432 21440TIP3 OH220893 0.483 5.907 0.401 -0.2764 0.2864 -0.0051 21440TIP3 H120894 0.480 5.826 0.453 4.1831 -0.7540 -0.9870 21440TIP3 H220895 0.462 5.878 0.312 1.2986 0.1471 -0.3532 21441TIP3 OH220896 2.121 4.108 0.116 -0.3017 -0.4144 -0.3177 21441TIP3 H120897 2.048 4.056 0.084 -0.8193 0.2566 -0.2436 21441TIP3 H220898 2.198 4.051 0.106 -1.2369 -2.4103 2.6751 21442TIP3 OH220899 3.684 8.656 4.036 0.4498 -0.3231 0.4032 21442TIP3 H120900 3.678 8.591 3.965 1.0812 -0.4921 0.5041 21442TIP3 H220901 3.765 8.703 4.019 -0.9772 1.8672 -0.8671 21443TIP3 OH220902 9.654 11.264 3.970 0.5428 0.3022 -0.0121 21443TIP3 H120903 9.693 11.178 3.959 -0.1979 -0.0627 0.1065 21443TIP3 H220904 9.594 11.273 3.895 1.0922 0.9915 -0.3835 21444TIP3 OH220905 4.743 6.513 5.299 0.3950 -0.2588 -0.4827 21444TIP3 H120906 4.768 6.422 5.288 -0.5232 -0.4956 -0.6757 21444TIP3 H220907 4.650 6.516 5.277 0.5356 0.8207 -1.0124 21445TIP3 OH220908 3.012 11.626 9.433 0.2095 -0.0386 0.2976 21445TIP3 H120909 3.006 11.582 9.519 2.4885 0.9789 1.0570 21445TIP3 H220910 2.951 11.577 9.378 -2.0428 -0.1742 2.6927 21446TIP3 OH220911 4.778 1.545 10.686 -0.4268 -0.8913 -0.1472 21446TIP3 H120912 4.840 1.514 10.620 -1.0635 -2.7253 0.0495 21446TIP3 H220913 4.701 1.574 10.636 -1.4462 -3.5087 -0.2763 21447TIP3 OH220914 3.636 0.657 11.460 -0.2763 -0.0068 0.1009 21447TIP3 H120915 3.607 0.572 11.429 -0.1517 -1.0702 2.6380 21447TIP3 H220916 3.728 0.663 11.433 -0.0940 -0.9980 0.4563 21448TIP3 OH220917 2.847 3.356 4.453 0.0363 -0.0018 -0.7538 21448TIP3 H120918 2.862 3.271 4.411 1.1524 -0.8100 1.1528 21448TIP3 H220919 2.766 3.344 4.501 1.9845 -1.4118 2.5730 21449TIP3 OH220920 10.624 4.308 3.734 -0.0743 -0.2714 -0.4875 21449TIP3 H120921 10.601 4.399 3.716 3.7361 0.6396 -1.5099 21449TIP3 H220922 10.584 4.259 3.662 -1.1430 0.7211 -0.6076 21450TIP3 OH220923 4.695 5.279 12.378 -0.1348 0.3832 -0.2162 21450TIP3 H120924 4.781 5.318 12.393 -0.1822 -0.0361 1.3090 21450TIP3 H220925 4.641 5.312 12.450 -0.2714 -2.1352 0.9505 21451TIP3 OH220926 8.165 4.225 0.415 -0.2242 0.0130 -0.4428 21451TIP3 H120927 8.072 4.213 0.401 -0.0742 -0.8685 -0.7381 21451TIP3 H220928 8.179 4.197 0.506 -0.0677 -0.9604 -0.7585 21452TIP3 OH220929 8.919 9.977 13.297 0.6587 -0.0694 -0.2282 21452TIP3 H120930 8.842 10.029 13.275 1.0725 0.6742 0.0373 21452TIP3 H220931 8.991 10.041 13.299 0.8423 -0.2861 2.0866 21453TIP3 OH220932 1.160 8.291 10.465 0.4115 0.1720 0.1512 21453TIP3 H120933 1.248 8.254 10.471 0.2186 -0.1594 1.0212 21453TIP3 H220934 1.156 8.327 10.376 1.6412 0.7399 0.2961 21454TIP3 OH220935 4.097 5.163 11.845 0.1988 0.2347 -0.1441 21454TIP3 H120936 4.129 5.211 11.921 -3.0289 0.9985 0.8904 21454TIP3 H220937 4.141 5.203 11.770 1.7097 1.0236 1.1057 21455TIP3 OH220938 4.537 0.793 3.104 -0.3029 0.4281 0.1480 21455TIP3 H120939 4.460 0.740 3.123 1.1849 -2.0627 -0.3118 21455TIP3 H220940 4.507 0.855 3.037 -1.8263 -0.6723 -0.2568 21456TIP3 OH220941 8.251 9.328 3.196 0.1631 -0.1285 0.3321 21456TIP3 H120942 8.224 9.393 3.131 0.1689 -1.3254 -0.9139 21456TIP3 H220943 8.253 9.376 3.279 0.3358 1.4833 -0.5718 21457TIP3 OH220944 2.796 10.082 9.604 0.2494 -0.4227 0.4131 21457TIP3 H120945 2.857 10.128 9.661 -0.3027 -0.1889 0.8304 21457TIP3 H220946 2.737 10.150 9.572 -1.2413 -0.9402 1.8742 21458TIP3 OH220947 7.115 0.342 10.961 0.1518 -0.0758 0.2333 21458TIP3 H120948 7.161 0.267 10.923 1.2755 0.1944 1.0126 21458TIP3 H220949 7.080 0.309 11.044 -2.2187 -0.6427 -0.9113 21459TIP3 OH220950 9.906 4.046 9.848 0.3359 0.7074 0.2354 21459TIP3 H120951 9.996 4.060 9.821 0.3168 1.2565 0.4580 21459TIP3 H220952 9.905 4.064 9.942 0.4443 -1.3840 0.6867 21460TIP3 OH220953 3.576 5.280 2.693 0.7844 -0.1922 0.5238 21460TIP3 H120954 3.496 5.230 2.709 1.4855 -1.4035 0.3614 21460TIP3 H220955 3.545 5.363 2.657 -0.4830 0.0028 1.9403 21461TIP3 OH220956 1.401 2.521 9.349 -0.0064 -0.0205 -0.8992 21461TIP3 H120957 1.426 2.575 9.274 -0.1191 -0.8968 -1.5940 21461TIP3 H220958 1.309 2.541 9.363 0.1230 0.4581 -0.7263 21462TIP3 OH220959 2.233 4.892 11.339 0.1412 0.2898 -0.1031 21462TIP3 H120960 2.224 4.967 11.280 -0.5386 1.0221 0.8999 21462TIP3 H220961 2.145 4.856 11.347 0.2634 0.0773 0.3123 21463TIP3 OH220962 6.217 3.720 11.990 -0.1364 -0.0175 0.1830 21463TIP3 H120963 6.271 3.702 11.914 0.8881 -1.4732 1.2034 21463TIP3 H220964 6.250 3.803 12.024 -0.5804 0.6298 -0.8999 21464TIP3 OH220965 5.049 7.556 10.240 -0.5433 0.0256 0.3166 21464TIP3 H120966 5.024 7.497 10.169 0.2898 -1.7384 1.4247 21464TIP3 H220967 5.024 7.509 10.320 0.4754 1.0234 1.2552 21465TIP3 OH220968 3.034 11.406 8.887 -0.4705 0.2066 0.1003 21465TIP3 H120969 3.036 11.322 8.933 -0.1530 0.8506 1.3058 21465TIP3 H220970 2.960 11.453 8.925 -1.7441 -0.1506 -1.7860 21466TIP3 OH220971 6.320 0.506 12.892 -0.4024 0.2306 0.5253 21466TIP3 H120972 6.311 0.576 12.957 -2.2900 2.0515 -1.5430 21466TIP3 H220973 6.398 0.530 12.842 -0.3945 0.1937 0.5200 21467TIP3 OH220974 4.421 11.413 11.324 0.0132 -0.0016 -0.2395 21467TIP3 H120975 4.389 11.477 11.387 0.3402 -0.8400 0.8116 21467TIP3 H220976 4.512 11.438 11.309 -0.1403 0.3554 -0.5977 21468TIP3 OH220977 9.806 11.405 1.572 0.2532 -0.5789 0.0506 21468TIP3 H120978 9.811 11.311 1.555 -0.4642 -0.2868 -2.1366 21468TIP3 H220979 9.815 11.445 1.486 2.0955 1.4738 1.0823 21469TIP3 OH220980 10.593 2.481 9.153 -0.0658 0.0256 0.0991 21469TIP3 H120981 10.678 2.449 9.122 -0.1019 0.4700 -0.4638 21469TIP3 H220982 10.613 2.558 9.206 -0.1673 0.5833 -0.6591 21470TIP3 OH220983 8.536 4.323 3.474 -0.0581 -0.4830 0.2984 21470TIP3 H120984 8.579 4.320 3.389 1.3239 -2.5372 0.9925 21470TIP3 H220985 8.445 4.299 3.456 -0.1130 0.4169 -0.7353 21471TIP3 OH220986 4.719 5.078 13.517 0.1739 0.3426 -0.3377 21471TIP3 H120987 4.626 5.059 13.522 0.6341 -2.3397 0.0088 21471TIP3 H220988 4.741 5.116 13.602 -0.8350 2.6786 -1.0431 21472TIP3 OH220989 0.911 10.019 12.210 -0.1771 -0.7405 -0.0797 21472TIP3 H120990 0.992 10.060 12.239 0.2777 -1.4681 -0.2726 21472TIP3 H220991 0.846 10.089 12.210 -0.7364 -0.9871 4.4390 21473TIP3 OH220992 9.351 7.352 13.228 0.4671 0.2933 -0.3455 21473TIP3 H120993 9.410 7.422 13.198 0.1148 1.6232 1.8145 21473TIP3 H220994 9.390 7.322 13.310 0.2065 -1.5950 -0.8717 21474TIP3 OH220995 9.531 7.696 0.486 0.4701 0.1655 -0.1448 21474TIP3 H120996 9.621 7.699 0.518 0.0591 -0.4770 1.1219 21474TIP3 H220997 9.501 7.787 0.489 1.0653 0.3764 -0.5562 21475TIP3 OH220998 2.015 6.335 9.510 0.6222 0.2344 -0.3681 21475TIP3 H120999 2.087 6.332 9.572 2.4015 -0.8832 -2.3551 21475TIP3 H221000 2.019 6.422 9.471 0.0802 0.6122 0.3977 21476TIP3 OH221001 2.342 2.963 11.605 0.4615 0.1100 0.3613 21476TIP3 H121002 2.365 2.923 11.521 -0.7934 -0.4850 0.2863 21476TIP3 H221003 2.425 2.964 11.654 0.7511 -1.6731 -0.0159 21477TIP3 OH221004 9.527 6.176 0.440 -0.2827 -0.0476 0.0403 21477TIP3 H121005 9.468 6.249 0.459 -1.6082 -0.6233 -1.6212 21477TIP3 H221006 9.608 6.197 0.488 -0.5003 2.6555 -0.6533 21478TIP3 OH221007 0.803 5.653 2.517 0.1676 -0.7209 -0.0241 21478TIP3 H121008 0.844 5.615 2.440 1.7871 -1.1862 1.0327 21478TIP3 H221009 0.862 5.633 2.589 -0.8204 0.5311 1.2001 21479TIP3 OH221010 11.085 3.186 9.855 0.3314 0.0967 -0.2748 21479TIP3 H121011 11.151 3.200 9.923 0.4233 -1.2908 -0.0348 21479TIP3 H221012 11.011 3.147 9.902 -0.9667 2.2153 -0.4224 21480TIP3 OH221013 2.971 11.283 1.832 -0.8642 -0.2025 0.0835 21480TIP3 H121014 3.039 11.215 1.835 1.0693 1.5506 -0.8098 21480TIP3 H221015 2.987 11.336 1.911 0.8320 1.9160 -1.5466 21481TIP3 OH221016 4.404 10.610 2.205 0.0541 0.3949 -0.3114 21481TIP3 H121017 4.322 10.584 2.247 -1.2153 2.2968 -1.4700 21481TIP3 H221018 4.471 10.562 2.253 -1.7796 -2.1682 -0.0791 21482TIP3 OH221019 8.517 1.329 0.684 0.4064 0.0623 0.0996 21482TIP3 H121020 8.517 1.424 0.692 -1.4622 -0.0088 1.6327 21482TIP3 H221021 8.463 1.298 0.757 0.5450 -2.1506 -0.6450 21483TIP3 OH221022 3.414 3.673 2.378 0.2180 0.4251 0.4971 21483TIP3 H121023 3.458 3.694 2.295 -0.0000 1.9564 0.7444 21483TIP3 H221024 3.321 3.667 2.355 0.1993 0.4472 0.5690 21484TIP3 OH221025 5.872 3.946 0.702 -0.1643 0.1930 0.0728 21484TIP3 H121026 5.859 4.005 0.776 0.4893 0.9494 -0.4076 21484TIP3 H221027 5.854 3.999 0.624 -1.6000 -0.7908 -0.3202 21485TIP3 OH221028 0.977 5.139 4.858 -0.4783 0.3966 -0.0989 21485TIP3 H121029 0.882 5.142 4.867 -0.6780 -2.1739 -0.6099 21485TIP3 H221030 0.998 5.045 4.854 2.0951 0.8851 0.1491 21486TIP3 OH221031 7.848 2.343 3.901 -0.5697 -1.0912 0.7219 21486TIP3 H121032 7.817 2.381 3.819 -0.2927 -1.3110 0.5117 21486TIP3 H221033 7.770 2.311 3.944 -0.6175 -1.8519 0.0940 21487TIP3 OH221034 1.830 2.948 2.411 -0.0472 -0.1432 0.3578 21487TIP3 H121035 1.871 2.868 2.377 3.0142 -0.0634 3.3360 21487TIP3 H221036 1.873 3.019 2.363 2.1623 -0.1378 2.2107 21488TIP3 OH221037 3.342 4.612 1.136 -0.1610 -0.6757 -0.8467 21488TIP3 H121038 3.390 4.535 1.104 2.4085 0.4820 -0.0333 21488TIP3 H221039 3.407 4.682 1.136 -1.2067 0.4805 2.5341 21489TIP3 OH221040 9.448 7.500 2.303 -0.0359 0.1731 -0.2798 21489TIP3 H121041 9.528 7.472 2.346 -0.6520 -1.5076 -0.1333 21489TIP3 H221042 9.396 7.540 2.372 -0.1063 -0.4949 0.0591 21490TIP3 OH221043 10.681 1.332 10.568 -0.1238 -0.6547 0.1462 21490TIP3 H121044 10.588 1.346 10.587 0.3819 0.8168 1.7459 21490TIP3 H221045 10.689 1.236 10.560 -1.3864 -1.0204 2.3485 21491TIP3 OH221046 3.539 10.002 3.669 -0.0399 0.1316 -0.4692 21491TIP3 H121047 3.474 10.010 3.599 -0.4423 -2.1236 -0.4464 21491TIP3 H221048 3.623 10.000 3.624 -0.1507 0.7612 -0.7035 21492TIP3 OH221049 11.121 5.067 13.382 0.3321 0.0983 0.0331 21492TIP3 H121050 11.062 5.076 13.457 0.8203 -0.7795 0.5340 21492TIP3 H221051 11.174 5.147 13.385 0.9193 -0.3141 1.1369 21493TIP3 OH221052 11.117 8.866 9.415 0.2181 0.6411 -0.1467 21493TIP3 H121053 11.153 8.803 9.478 -0.8078 0.2663 0.0936 21493TIP3 H221054 11.157 8.950 9.440 0.9446 0.2426 0.0704 21494TIP3 OH221055 11.248 8.243 9.280 0.7429 0.0772 -0.4453 21494TIP3 H121056 11.232 8.155 9.245 2.6810 -0.1338 -0.9244 21494TIP3 H221057 11.303 8.285 9.214 1.2037 1.0732 0.5443 21495TIP3 OH221058 5.957 9.423 10.405 0.8403 0.5174 -0.4351 21495TIP3 H121059 5.996 9.451 10.322 -0.5022 0.7664 -1.0008 21495TIP3 H221060 5.931 9.504 10.448 -1.2072 0.2867 -1.1556 21496TIP3 OH221061 8.816 6.519 4.229 -0.4511 0.1581 0.4485 21496TIP3 H121062 8.749 6.529 4.297 -0.8285 -2.3205 0.5407 21496TIP3 H221063 8.820 6.604 4.186 -1.6285 1.2001 2.2880 21497TIP3 OH221064 6.195 2.220 9.999 0.4564 0.2070 0.7870 21497TIP3 H121065 6.107 2.181 10.000 1.2884 -1.8202 0.0532 21497TIP3 H221066 6.181 2.309 9.966 -0.9947 -1.1022 -2.5864 21498TIP3 OH221067 4.069 4.276 4.375 0.5967 -0.2104 -0.0483 21498TIP3 H121068 4.056 4.268 4.281 2.1328 1.4085 -0.4485 21498TIP3 H221069 4.131 4.348 4.385 -1.3051 1.2499 2.3212 21499TIP3 OH221070 3.760 3.981 10.256 0.1518 0.5897 -0.7734 21499TIP3 H121071 3.670 4.008 10.274 -0.5444 -1.8573 -0.1873 21499TIP3 H221072 3.778 3.912 10.320 1.7579 -0.2987 -2.1032 21500TIP3 OH221073 9.639 0.718 0.369 -0.2769 -0.3547 -0.6028 21500TIP3 H121074 9.563 0.729 0.313 -0.1128 -3.6373 -1.6734 21500TIP3 H221075 9.714 0.734 0.312 -0.1541 -1.3305 -0.7420 21501TIP3 OH221076 5.933 8.364 10.280 -0.1404 -0.6473 -0.5128 21501TIP3 H121077 5.884 8.293 10.238 0.3998 -0.4826 -1.4489 21501TIP3 H221078 6.001 8.319 10.332 0.6231 -0.8286 -1.6295 21502TIP3 OH221079 2.073 8.059 4.331 0.0635 -0.2525 0.5243 21502TIP3 H121080 2.125 8.021 4.260 0.6211 0.9913 0.2319 21502TIP3 H221081 1.988 8.014 4.325 0.6857 -1.4406 0.2252 21503TIP3 OH221082 5.294 9.470 1.180 -0.1707 -0.0847 0.3656 21503TIP3 H121083 5.288 9.558 1.143 -1.9397 -0.7215 -1.0010 21503TIP3 H221084 5.334 9.483 1.266 1.6886 1.7668 -0.6816 21504TIP3 OH221085 1.952 3.062 11.193 0.0309 -0.2247 0.2202 21504TIP3 H121086 2.007 3.071 11.115 -1.1071 -1.7765 -0.8217 21504TIP3 H221087 1.975 2.977 11.229 0.7208 0.5811 1.7692 21505TIP3 OH221088 10.452 10.370 9.276 0.1677 -0.1753 -0.0652 21505TIP3 H121089 10.380 10.431 9.261 1.1859 1.4435 1.3388 21505TIP3 H221090 10.517 10.393 9.210 0.5002 0.1972 0.3859 21506TIP3 OH221091 4.867 6.322 10.777 -0.2768 -0.0822 0.3335 21506TIP3 H121092 4.816 6.293 10.701 1.7605 -1.3180 -0.6570 21506TIP3 H221093 4.956 6.330 10.744 0.3799 1.0076 2.2293 21507TIP3 OH221094 4.303 8.589 8.740 -0.1829 0.3485 -0.7572 21507TIP3 H121095 4.354 8.626 8.668 0.6201 -1.9902 -1.4830 21507TIP3 H221096 4.277 8.502 8.709 -1.5720 0.0715 1.0076 21508TIP3 OH221097 7.630 2.396 11.299 -0.3062 0.5426 0.2054 21508TIP3 H121098 7.614 2.333 11.228 -0.6976 2.1728 -1.2128 21508TIP3 H221099 7.598 2.351 11.378 1.6098 -1.9872 -0.3064 21509TIP3 OH221100 6.120 3.230 0.426 0.0984 -0.1103 0.2263 21509TIP3 H121101 6.128 3.303 0.364 0.2415 1.5738 2.1218 21509TIP3 H221102 6.026 3.214 0.432 0.1432 -1.2292 -1.3942 21510TIP3 OH221103 4.011 9.719 13.110 0.1210 0.2702 -0.8523 21510TIP3 H121104 4.042 9.640 13.154 0.3612 0.0505 -1.4038 21510TIP3 H221105 3.992 9.691 13.020 -3.3489 -0.0300 -0.1830 21511TIP3 OH221106 4.080 2.896 2.093 -0.0708 -1.2350 -0.0838 21511TIP3 H121107 4.060 2.917 2.001 0.5141 -0.1785 0.0074 21511TIP3 H221108 4.003 2.848 2.124 -0.4496 -1.2524 -1.0119 21512TIP3 OH221109 10.316 9.239 13.042 0.5091 0.5908 0.3089 21512TIP3 H121110 10.309 9.277 13.129 0.1719 3.4711 -0.8451 21512TIP3 H221111 10.301 9.313 12.982 1.1387 -1.1594 -2.1992 21513TIP3 OH221112 9.848 11.136 12.845 -0.0917 -0.6251 -0.6017 21513TIP3 H121113 9.811 11.093 12.768 1.9691 -0.9323 -1.4940 21513TIP3 H221114 9.922 11.080 12.870 1.7780 1.5681 -0.8998 21514TIP3 OH221115 4.109 11.455 10.651 0.0332 0.2009 -0.0081 21514TIP3 H121116 4.079 11.447 10.561 0.8209 -0.2735 -0.2446 21514TIP3 H221117 4.120 11.365 10.681 -0.2725 0.3536 0.5840 21515TIP3 OH221118 9.905 5.280 3.771 0.5199 0.4425 -0.5183 21515TIP3 H121119 9.908 5.359 3.826 -1.3383 -0.1317 0.5015 21515TIP3 H221120 9.983 5.230 3.797 1.2083 1.4856 -0.4964 21516TIP3 OH221121 9.126 5.908 3.295 0.1434 0.3972 -0.5437 21516TIP3 H121122 9.109 5.935 3.205 -0.3047 4.4566 0.5520 21516TIP3 H221123 9.215 5.937 3.313 0.3170 -0.5769 0.2953 21517TIP3 OH221124 5.023 10.051 0.086 -0.0930 0.0309 0.3982 21517TIP3 H121125 4.957 10.065 0.154 -1.4635 -1.2204 -0.6401 21517TIP3 H221126 5.001 9.967 0.047 2.7482 -0.9578 0.6877 21518TIP3 OH221127 5.379 1.256 10.832 0.2887 -0.7095 0.3843 21518TIP3 H121128 5.413 1.256 10.743 -2.3482 -1.0167 -0.7179 21518TIP3 H221129 5.286 1.238 10.822 -0.3904 0.7562 3.0999 21519TIP3 OH221130 4.111 6.822 1.978 0.5343 -0.2954 0.3389 21519TIP3 H121131 4.044 6.765 2.014 1.8930 -1.7407 0.6808 21519TIP3 H221132 4.079 6.845 1.890 0.5477 -2.7121 -0.3660 21520TIP3 OH221133 6.072 7.253 10.115 -0.1875 0.1846 -0.0234 21520TIP3 H121134 6.126 7.259 10.194 -0.5392 -0.3627 0.2613 21520TIP3 H221135 6.132 7.277 10.044 0.8344 -1.7215 0.1300 21521TIP3 OH221136 0.989 7.081 3.207 -0.8302 0.2508 -0.2739 21521TIP3 H121137 1.021 7.088 3.297 -1.7157 -1.8957 0.2677 21521TIP3 H221138 0.896 7.102 3.214 -0.6294 1.4989 -0.9826 21522TIP3 OH221139 4.563 2.571 1.169 -0.4547 0.5412 -0.0400 21522TIP3 H121140 4.592 2.656 1.134 0.3450 0.1448 -0.3505 21522TIP3 H221141 4.532 2.591 1.258 1.0663 0.9325 0.4227 21523TIP3 OH221142 3.225 10.983 4.471 -0.3582 0.2494 -0.3655 21523TIP3 H121143 3.202 10.904 4.520 -0.5913 -1.3082 -2.7944 21523TIP3 H221144 3.202 10.962 4.380 1.9517 2.1459 -1.5088 21524TIP3 OH221145 3.246 2.008 0.030 0.7368 0.3405 -0.2409 21524TIP3 H121146 3.157 2.040 0.045 1.3025 1.8392 0.0978 21524TIP3 H221147 3.301 2.064 0.084 1.8415 -0.9547 0.0162 21525TIP3 OH221148 3.899 4.832 4.584 -0.5977 -0.1577 -0.0833 21525TIP3 H121149 3.874 4.821 4.676 0.8897 -0.7252 0.2880 21525TIP3 H221150 3.857 4.760 4.538 1.0562 -1.6636 0.6761 21526TIP3 OH221151 11.511 10.328 1.183 0.5002 0.5609 -0.1879 21526TIP3 H121152 11.564 10.272 1.239 -0.0996 0.8686 0.7007 21526TIP3 H221153 11.482 10.271 1.112 -1.3617 -0.6797 1.4842 21527TIP3 OH221154 3.579 5.024 9.934 -0.1931 -0.4574 -0.8089 21527TIP3 H121155 3.674 5.026 9.918 0.1478 0.0246 0.9939 21527TIP3 H221156 3.556 5.115 9.951 -1.5413 -0.1392 -3.7492 21528TIP3 OH221157 9.680 7.368 13.009 0.5188 0.2595 0.1186 21528TIP3 H121158 9.602 7.424 13.018 0.2403 -0.1387 0.1978 21528TIP3 H221159 9.683 7.318 13.091 0.2991 -0.4405 -0.3004 21529TIP3 OH221160 1.926 6.224 0.207 0.1573 0.7050 -0.2089 21529TIP3 H121161 1.943 6.153 0.145 0.8156 0.7051 -0.0353 21529TIP3 H221162 1.830 6.225 0.216 0.1300 -0.0749 -0.3090 21530TIP3 OH221163 6.077 5.646 2.033 0.1854 -0.1954 -0.2731 21530TIP3 H121164 6.106 5.562 1.997 -2.1925 -1.6322 0.9026 21530TIP3 H221165 6.096 5.639 2.127 0.6885 0.9482 -0.2678 21531TIP3 OH221166 5.757 8.126 3.133 0.6519 0.2066 -0.1032 21531TIP3 H121167 5.789 8.160 3.049 0.0982 0.5883 -0.1646 21531TIP3 H221168 5.707 8.047 3.109 -1.6735 1.6783 -0.4493 21532TIP3 OH221169 3.907 1.235 1.935 -0.5741 -0.0630 0.2423 21532TIP3 H121170 3.848 1.297 1.893 -1.2886 -0.1793 1.0596 21532TIP3 H221171 3.890 1.245 2.029 1.2304 0.4445 0.5598 21533TIP3 OH221172 7.480 9.861 4.111 0.6591 0.1279 -0.5514 21533TIP3 H121173 7.572 9.836 4.115 0.7064 0.4848 1.5326 21533TIP3 H221174 7.432 9.787 4.148 0.3565 0.9390 0.7493 21534TIP3 OH221175 8.205 2.772 12.197 0.0236 -0.0066 -0.3064 21534TIP3 H121176 8.216 2.862 12.164 1.3580 0.5718 1.5417 21534TIP3 H221177 8.132 2.778 12.259 0.8719 0.0878 0.7015 21535TIP3 OH221178 5.068 11.516 2.539 0.0785 0.3369 -0.4084 21535TIP3 H121179 5.135 11.449 2.523 0.2953 0.1736 1.0128 21535TIP3 H221180 5.036 11.540 2.452 0.7156 -0.8829 -1.0041 21536TIP3 OH221181 3.121 6.162 2.679 -0.5392 -0.4279 -0.6385 21536TIP3 H121182 3.103 6.244 2.633 1.5514 0.7854 0.5334 21536TIP3 H221183 3.138 6.098 2.610 -1.9271 0.1791 -1.5738 21537TIP3 OH221184 5.322 8.544 4.170 0.3345 -0.2952 0.3816 21537TIP3 H121185 5.299 8.518 4.260 -0.3835 -0.2419 0.2176 21537TIP3 H221186 5.356 8.464 4.130 -0.7228 -0.7001 0.2578 21538TIP3 OH221187 3.637 6.198 8.586 -0.5198 -0.3611 0.7656 21538TIP3 H121188 3.556 6.174 8.540 -1.6162 1.3802 1.6779 21538TIP3 H221189 3.608 6.256 8.656 1.4577 -0.3827 1.6555 21539TIP3 OH221190 1.320 9.973 0.485 0.1798 -0.0724 0.8792 21539TIP3 H121191 1.407 9.953 0.450 0.3357 1.6204 0.2133 21539TIP3 H221192 1.305 9.905 0.551 1.1492 -1.5546 -0.3752 21540TIP3 OH221193 1.345 2.180 11.069 0.0021 0.5918 -0.4308 21540TIP3 H121194 1.386 2.137 11.144 1.1871 0.2170 -1.2765 21540TIP3 H221195 1.378 2.270 11.072 1.9239 -0.0190 -1.8060 21541TIP3 OH221196 2.528 5.154 8.906 0.0292 -0.2252 0.2986 21541TIP3 H121197 2.586 5.220 8.943 -0.8425 -0.0364 1.3635 21541TIP3 H221198 2.574 5.123 8.828 1.3615 0.2107 0.8855 21542TIP3 OH221199 4.361 6.774 13.026 0.4565 0.1494 -0.0065 21542TIP3 H121200 4.414 6.716 13.081 0.1803 0.2755 0.4015 21542TIP3 H221201 4.315 6.830 13.088 -2.0955 -1.5900 -0.1678 21543TIP3 OH221202 8.139 4.620 1.273 0.2576 0.7469 -0.6113 21543TIP3 H121203 8.134 4.529 1.245 1.8846 0.3241 0.3881 21543TIP3 H221204 8.089 4.668 1.207 -1.7748 -0.9922 -0.4410 21544TIP3 OH221205 4.317 8.556 1.626 0.2065 0.1158 0.6258 21544TIP3 H121206 4.412 8.566 1.635 0.5676 -1.3396 -0.9720 21544TIP3 H221207 4.304 8.461 1.619 -1.1529 0.3803 -0.9718 21545TIP3 OH221208 10.067 8.893 0.931 -0.1908 -0.2740 0.4413 21545TIP3 H121209 10.056 8.813 0.879 -0.4599 0.1212 -0.1095 21545TIP3 H221210 10.001 8.885 1.000 0.2014 -0.8207 0.7721 21546TIP3 OH221211 8.775 0.471 0.756 -0.0116 -0.2257 0.3250 21546TIP3 H121212 8.847 0.481 0.694 0.6721 0.1588 1.1629 21546TIP3 H221213 8.801 0.524 0.832 -1.8795 1.2137 0.0446 21547TIP3 OH221214 2.340 8.149 12.721 0.2606 -0.0874 0.2721 21547TIP3 H121215 2.357 8.243 12.719 2.2935 -0.4099 0.3802 21547TIP3 H221216 2.250 8.140 12.689 -0.1507 1.9143 0.7637 21548TIP3 OH221217 11.224 8.326 9.683 -0.4004 -0.1895 -0.2982 21548TIP3 H121218 11.244 8.234 9.667 1.9292 0.5371 -1.9255 21548TIP3 H221219 11.211 8.364 9.596 -1.7733 0.9796 0.3597 21549TIP3 OH221220 9.393 4.869 0.781 -0.2100 0.1931 -0.3699 21549TIP3 H121221 9.440 4.801 0.830 1.6383 0.2143 -2.0096 21549TIP3 H221222 9.335 4.820 0.723 0.6815 -0.0071 -1.1199 21550TIP3 OH221223 0.172 6.939 12.979 0.1335 -0.4041 0.5374 21550TIP3 H121224 0.215 6.902 12.903 -1.5401 -1.1198 -0.1221 21550TIP3 H221225 0.192 6.878 13.050 -0.5829 -1.2830 0.0078 21551TIP3 OH221226 3.423 9.947 9.155 0.2794 0.2449 0.4947 21551TIP3 H121227 3.340 9.953 9.109 0.0253 -2.5946 0.4249 21551TIP3 H221228 3.489 9.972 9.089 -0.3932 1.2690 0.1863 21552TIP3 OH221229 3.943 4.804 12.060 -0.1022 -0.0583 -0.1413 21552TIP3 H121230 3.938 4.716 12.024 -0.1166 -0.9653 1.8953 21552TIP3 H221231 3.937 4.791 12.155 -0.0513 2.1374 0.2187 21553TIP3 OH221232 1.004 4.794 9.061 0.5039 0.2676 0.1307 21553TIP3 H121233 0.918 4.786 9.019 0.0603 2.2359 0.5353 21553TIP3 H221234 1.059 4.730 9.016 -0.8340 -0.1043 -1.0567 21554TIP3 OH221235 0.366 2.628 9.977 -0.3269 -0.0809 -0.3275 21554TIP3 H121236 0.310 2.681 9.920 0.6863 1.8347 0.3473 21554TIP3 H221237 0.398 2.558 9.921 -1.8045 -0.0746 -1.2399 21555TIP3 OH221238 1.752 7.425 11.054 0.5257 0.0169 0.0898 21555TIP3 H121239 1.796 7.340 11.058 0.8699 0.2462 1.6122 21555TIP3 H221240 1.702 7.430 11.135 -0.0762 0.9654 -0.3249 21556TIP3 OH221241 2.340 1.138 4.337 -0.0178 0.6022 -0.1589 21556TIP3 H121242 2.382 1.106 4.257 0.3679 1.2534 -0.2202 21556TIP3 H221243 2.396 1.107 4.408 -0.5177 -0.2304 -0.1048 21557TIP3 OH221244 6.979 1.117 2.320 -0.0144 -0.3424 0.4008 21557TIP3 H121245 7.061 1.166 2.315 0.6747 -1.4530 0.2602 21557TIP3 H221246 6.979 1.064 2.240 -0.8974 -0.3194 0.3774 21558TIP3 OH221247 10.583 5.534 3.790 1.2112 0.4184 -0.2794 21558TIP3 H121248 10.500 5.494 3.766 -0.3889 2.2198 1.8786 21558TIP3 H221249 10.635 5.461 3.824 1.0653 -0.9518 -2.7230 21559TIP3 OH221250 4.681 0.691 9.898 0.4060 -0.1401 -0.6852 21559TIP3 H121251 4.594 0.652 9.907 1.5085 -2.7135 -0.3064 21559TIP3 H221252 4.687 0.752 9.971 -2.0766 2.3363 -2.3455 21560TIP3 OH221253 10.679 9.128 12.659 0.0766 0.2387 0.2674 21560TIP3 H121254 10.666 9.049 12.711 -0.4670 0.4479 0.4497 21560TIP3 H221255 10.764 9.115 12.617 -0.2993 -0.7446 -0.2321 21561TIP3 OH221256 3.005 6.932 4.280 -0.1373 -0.2264 0.1457 21561TIP3 H121257 3.089 6.975 4.264 -0.8909 1.4189 0.4347 21561TIP3 H221258 2.939 6.992 4.245 -1.2162 -1.6114 -0.3398 21562TIP3 OH221259 0.215 9.123 10.274 -0.5028 -0.2153 -0.5771 21562TIP3 H121260 0.242 9.208 10.308 1.6920 -1.7299 1.8435 21562TIP3 H221261 0.292 9.089 10.229 -1.0551 -1.2846 -0.7678 21563TIP3 OH221262 4.403 4.810 1.565 0.0795 -0.0594 -0.2047 21563TIP3 H121263 4.416 4.786 1.657 -0.4141 -0.4206 -0.2240 21563TIP3 H221264 4.471 4.875 1.547 -0.0996 0.3464 0.5411 21564TIP3 OH221265 2.354 3.099 0.149 0.3097 -0.2694 -0.6288 21564TIP3 H121266 2.379 3.061 0.065 -1.0098 -1.4653 -0.5327 21564TIP3 H221267 2.261 3.077 0.158 -0.0270 1.3826 0.3375 21565TIP3 OH221268 2.023 0.041 12.396 0.0904 0.0312 -0.4606 21565TIP3 H121269 2.048 0.020 12.306 1.0837 0.3947 -0.2796 21565TIP3 H221270 1.984 0.128 12.390 1.4508 0.6760 -0.3581 21566TIP3 OH221271 10.049 1.982 3.510 0.2242 0.5080 0.0015 21566TIP3 H121272 10.059 1.958 3.602 0.2378 1.1215 0.1643 21566TIP3 H221273 10.138 1.988 3.477 0.2333 0.6325 0.0453 21567TIP3 OH221274 3.418 3.800 11.438 0.2324 -0.0753 -0.0184 21567TIP3 H121275 3.473 3.728 11.470 1.5134 1.0029 0.3031 21567TIP3 H221276 3.401 3.853 11.516 0.0861 0.4737 -0.4181 21568TIP3 OH221277 4.836 7.946 0.268 -0.3017 -0.0278 0.2922 21568TIP3 H121278 4.777 7.940 0.342 0.0954 0.1880 0.6317 21568TIP3 H221279 4.824 7.864 0.221 -0.4492 -0.2269 0.6751 21569TIP3 OH221280 7.713 1.665 0.825 0.3439 0.3610 0.6247 21569TIP3 H121281 7.761 1.692 0.746 -0.4609 1.6177 0.5357 21569TIP3 H221282 7.646 1.605 0.793 -0.9302 1.9921 0.0870 21570TIP3 OH221283 11.412 5.569 13.107 -0.3981 -0.2888 -0.1130 21570TIP3 H121284 11.380 5.658 13.100 -1.6624 -0.8150 -1.4800 21570TIP3 H221285 11.337 5.518 13.137 0.0363 -1.0430 -0.2610 21571TIP3 OH221286 0.371 6.370 1.242 0.0447 -0.1206 0.4978 21571TIP3 H121287 0.318 6.446 1.219 -1.5167 -1.2873 0.0990 21571TIP3 H221288 0.360 6.361 1.337 0.1399 0.0767 0.5281 21572TIP3 OH221289 8.895 0.483 10.605 -0.2825 0.6274 0.0189 21572TIP3 H121290 8.985 0.477 10.573 -0.9719 2.1062 -2.4964 21572TIP3 H221291 8.855 0.553 10.553 -3.4735 -1.3241 -0.4734 21573TIP3 OH221292 10.385 8.348 3.860 -0.1822 -0.4570 -0.0881 21573TIP3 H121293 10.429 8.361 3.945 -0.0226 -1.6419 0.0325 21573TIP3 H221294 10.299 8.390 3.871 0.8287 1.8117 -0.2956 21574TIP3 OH221295 6.208 4.697 13.284 0.1209 0.2054 0.6515 21574TIP3 H121296 6.178 4.679 13.373 -1.3553 -0.6268 0.0126 21574TIP3 H221297 6.298 4.729 13.296 0.5533 -1.4246 2.3394 21575TIP3 OH221298 4.389 9.526 11.319 -0.0912 -0.5014 0.2956 21575TIP3 H121299 4.310 9.473 11.307 -0.8604 0.8677 -1.0004 21575TIP3 H221300 4.444 9.503 11.244 0.0246 -0.2107 0.2940 21576TIP3 OH221301 8.479 6.575 3.838 0.5380 -0.3167 0.2590 21576TIP3 H121302 8.531 6.544 3.912 0.2386 0.7767 0.9575 21576TIP3 H221303 8.542 6.621 3.782 1.3945 -3.6884 -1.8087 21577TIP3 OH221304 7.927 4.037 2.739 0.3022 -0.5516 -0.5471 21577TIP3 H121305 7.904 4.119 2.782 0.2922 -1.5508 1.4583 21577TIP3 H221306 7.860 3.975 2.767 1.6561 -1.8509 -0.0038 21578TIP3 OH221307 6.031 7.227 3.627 -0.5215 -0.0333 -0.8196 21578TIP3 H121308 5.958 7.283 3.654 -0.2825 -0.5469 1.0107 21578TIP3 H221309 5.994 7.169 3.561 -1.6517 0.0341 -0.2641 21579TIP3 OH221310 7.076 11.400 4.132 -0.5129 -0.1889 0.0014 21579TIP3 H121311 7.009 11.340 4.164 -0.9061 -0.3763 -1.1337 21579TIP3 H221312 7.043 11.430 4.047 0.4440 0.3670 -0.1865 21580TIP3 OH221313 9.823 5.201 11.445 -0.0825 -0.5763 0.3244 21580TIP3 H121314 9.770 5.214 11.524 -0.8880 0.5528 -0.3647 21580TIP3 H221315 9.879 5.278 11.441 -1.9633 0.8315 -1.6001 21581TIP3 OH221316 3.202 6.101 2.085 -0.1413 0.1866 0.3613 21581TIP3 H121317 3.273 6.096 2.149 -0.8096 -0.9963 1.0557 21581TIP3 H221318 3.216 6.026 2.027 1.5630 2.2927 -2.1557 21582TIP3 OH221319 1.983 1.219 0.579 -0.0347 0.4473 0.4693 21582TIP3 H121320 2.073 1.253 0.577 0.5721 -0.9936 1.3979 21582TIP3 H221321 1.981 1.163 0.657 -1.3174 -0.7023 -0.3489 21583TIP3 OH221322 1.738 11.394 9.567 0.3091 -0.8142 0.6280 21583TIP3 H121323 1.662 11.439 9.605 -0.6514 -1.5734 -0.3420 21583TIP3 H221324 1.795 11.465 9.538 -0.3222 -0.2174 0.7927 21584TIP3 OH221325 0.929 9.978 9.994 0.2965 0.2987 -0.5082 21584TIP3 H121326 0.922 10.073 9.988 0.1248 0.4370 1.3021 21584TIP3 H221327 0.845 9.946 9.960 -0.1150 0.8669 -0.0532 21585TIP3 OH221328 9.174 1.978 2.547 0.5850 -0.0861 -0.1150 21585TIP3 H121329 9.233 1.936 2.609 -0.3550 -1.6092 -0.2009 21585TIP3 H221330 9.164 2.067 2.580 -0.4210 -1.0153 2.3448 21586TIP3 OH221331 9.022 2.376 2.701 -0.4441 0.1364 -0.4150 21586TIP3 H121332 9.011 2.460 2.657 -1.8536 1.1361 1.6839 21586TIP3 H221333 8.980 2.388 2.787 -0.6291 -2.6894 -0.0196 21587TIP3 OH221334 0.465 4.473 9.642 -0.2463 -0.9429 -0.2963 21587TIP3 H121335 0.442 4.495 9.732 -0.0333 -1.5520 -0.0875 21587TIP3 H221336 0.535 4.408 9.650 -0.6983 -1.5139 -0.8928 21588TIP3 OH221337 2.710 1.587 11.494 0.0811 -0.8123 0.7371 21588TIP3 H121338 2.685 1.592 11.402 -0.4633 -0.1911 0.9074 21588TIP3 H221339 2.801 1.555 11.493 0.2444 -0.3477 -0.0327 21589TIP3 OH221340 2.984 9.044 4.165 -0.0068 0.4554 0.6913 21589TIP3 H121341 3.041 9.043 4.088 -0.4461 -0.4428 0.3713 21589TIP3 H221342 2.983 9.136 4.192 0.9526 0.6175 0.2275 21590TIP3 OH221343 9.437 4.418 10.760 -0.4849 -0.3878 -0.0639 21590TIP3 H121344 9.467 4.401 10.671 -1.2271 0.1922 -0.4358 21590TIP3 H221345 9.451 4.335 10.806 2.8988 0.1590 0.1788 21591TIP3 OH221346 10.325 10.909 0.466 -0.2919 -0.3318 0.0189 21591TIP3 H121347 10.375 10.831 0.489 2.0963 1.4497 1.2439 21591TIP3 H221348 10.366 10.980 0.514 -2.7023 1.6578 -0.6181 21592TIP3 OH221349 0.236 6.330 12.403 0.2850 0.1870 0.4518 21592TIP3 H121350 0.305 6.267 12.424 0.3969 0.4491 0.8716 21592TIP3 H221351 0.157 6.276 12.395 0.3357 0.0175 1.0427 21593TIP3 OH221352 1.810 7.367 3.288 0.0792 -0.3912 -0.5076 21593TIP3 H121353 1.786 7.453 3.321 -0.9045 -1.9569 3.3632 21593TIP3 H221354 1.906 7.367 3.290 0.0719 0.1372 0.9661 21594TIP3 OH221355 0.450 7.906 2.451 -0.0776 0.1169 0.2099 21594TIP3 H121356 0.523 7.871 2.399 1.6856 1.2594 1.7534 21594TIP3 H221357 0.431 7.837 2.514 -0.2253 -0.1326 -0.1077 21595TIP3 OH221358 9.519 1.022 11.406 -0.1331 0.2430 0.4156 21595TIP3 H121359 9.487 1.110 11.423 1.5367 0.8711 0.5002 21595TIP3 H221360 9.546 1.023 11.314 -0.9517 -0.4677 0.1561 21596TIP3 OH221361 10.323 3.069 13.483 0.2415 -0.1641 -0.2733 21596TIP3 H121362 10.352 2.990 13.530 0.2890 0.6688 1.1397 21596TIP3 H221363 10.242 3.042 13.441 -0.3332 -0.6922 1.0930 21597TIP3 OH221364 7.593 10.603 2.205 -0.0592 -0.8587 -0.0006 21597TIP3 H121365 7.508 10.567 2.179 -0.8553 -0.0475 1.3078 21597TIP3 H221366 7.649 10.527 2.220 -1.3279 -1.5515 1.5297 21598TIP3 OH221367 0.376 2.636 13.178 0.2545 0.0721 -0.5888 21598TIP3 H121368 0.339 2.680 13.102 -0.5232 -0.2133 -0.3833 21598TIP3 H221369 0.455 2.686 13.198 -0.3614 1.1047 -0.6414 21599TIP3 OH221370 9.791 4.225 13.346 0.2422 -0.1979 -0.1712 21599TIP3 H121371 9.769 4.152 13.404 -2.1174 0.2516 -0.3887 21599TIP3 H221372 9.840 4.286 13.401 0.6798 -1.1316 0.4994 21600TIP3 OH221373 8.373 7.371 9.062 -0.0753 1.0130 0.0441 21600TIP3 H121374 8.298 7.363 9.121 0.3492 2.6043 0.8601 21600TIP3 H221375 8.424 7.291 9.076 -0.9922 0.4643 0.3520 21601TIP3 OH221376 2.058 7.523 0.404 -0.2160 -0.0559 0.1299 21601TIP3 H121377 2.066 7.599 0.346 1.1945 -0.6431 -0.5196 21601TIP3 H221378 2.132 7.467 0.378 0.3958 -0.3917 2.4304 21602TIP3 OH221379 2.596 11.569 12.846 0.3758 -0.2213 -0.7175 21602TIP3 H121380 2.556 11.543 12.763 -1.1720 -0.3283 0.0381 21602TIP3 H221381 2.610 11.663 12.836 0.0071 -0.1948 -1.0195 21603TIP3 OH221382 8.503 10.319 3.517 -0.1449 -0.1880 0.2143 21603TIP3 H121383 8.567 10.369 3.467 -0.5500 -0.3968 -0.5288 21603TIP3 H221384 8.551 10.290 3.595 -0.4847 3.2166 1.8767 21604TIP3 OH221385 0.331 8.119 2.336 -0.3917 0.3531 0.2997 21604TIP3 H121386 0.361 8.168 2.413 -0.0950 0.7583 -0.0724 21604TIP3 H221387 0.326 8.028 2.366 -0.0551 0.4765 0.7307 21605TIP3 OH221388 10.505 0.233 0.443 -0.3222 0.0911 0.4473 21605TIP3 H121389 10.431 0.229 0.504 -0.9193 0.5291 -0.2270 21605TIP3 H221390 10.579 0.197 0.492 -0.7069 0.7389 1.5446 21606TIP3 OH221391 2.516 0.623 10.790 -0.0126 -0.3359 0.3811 21606TIP3 H121392 2.439 0.675 10.770 -0.9678 -1.6923 0.3824 21606TIP3 H221393 2.589 0.684 10.784 -0.9676 0.7361 -0.7034 21607TIP3 OH221394 5.780 6.840 10.691 -0.0019 -0.1838 -0.0206 21607TIP3 H121395 5.790 6.747 10.671 -2.9561 -1.0522 1.8295 21607TIP3 H221396 5.714 6.871 10.629 0.7298 0.6211 -0.4089 21608TIP3 OH221397 4.156 9.081 11.293 0.0016 0.2672 -0.5761 21608TIP3 H121398 4.077 9.036 11.263 0.5992 -0.3492 -1.2263 21608TIP3 H221399 4.152 9.167 11.250 -0.3650 0.2887 -0.5071 21609TIP3 OH221400 11.381 11.446 9.163 -0.1190 0.0412 -0.0570 21609TIP3 H121401 11.393 11.407 9.076 1.2461 1.5914 -0.6182 21609TIP3 H221402 11.470 11.450 9.200 -0.5676 0.2221 1.0443 21610TIP3 OH221403 5.183 3.623 2.195 0.0276 0.4669 -0.1630 21610TIP3 H121404 5.204 3.714 2.215 -1.3851 0.4263 1.8310 21610TIP3 H221405 5.246 3.572 2.246 -0.4585 0.3471 0.3269 21611TIP3 OH221406 6.751 2.896 12.906 0.0725 0.0499 0.0614 21611TIP3 H121407 6.738 2.969 12.845 -1.4411 -0.1434 0.1306 21611TIP3 H221408 6.713 2.821 12.862 -1.7726 0.0535 1.5432 21612TIP3 OH221409 6.157 11.377 8.972 -0.4857 0.0491 -0.2028 21612TIP3 H121410 6.183 11.420 9.054 -0.6147 1.4956 -0.8792 21612TIP3 H221411 6.167 11.284 8.989 -0.0241 0.3466 1.2930 21613TIP3 OH221412 0.209 9.142 0.046 0.2020 0.0553 -0.6152 21613TIP3 H121413 0.269 9.128 0.120 -1.6544 1.0729 1.1629 21613TIP3 H221414 0.196 9.236 0.043 -1.8588 -0.1908 -0.5042 21614TIP3 OH221415 9.087 2.441 13.553 -0.3493 -0.3424 -0.5823 21614TIP3 H121416 9.097 2.412 13.644 -1.3122 0.4482 -0.2061 21614TIP3 H221417 9.131 2.373 13.502 -2.7148 -2.6766 0.2345 21615TIP3 OH221418 8.063 1.992 12.384 -0.2060 -0.4461 -0.3707 21615TIP3 H121419 8.029 2.080 12.367 -0.6246 0.2570 3.1472 21615TIP3 H221420 8.158 2.001 12.376 -0.0469 1.0438 1.9640 21616TIP3 OH221421 4.869 11.179 3.330 -0.2945 0.4140 0.1877 21616TIP3 H121422 4.962 11.196 3.341 -0.1571 -0.0133 -0.2487 21616TIP3 H221423 4.828 11.265 3.323 0.3350 0.5997 -1.7165 21617TIP3 OH221424 4.475 9.243 0.229 0.0357 0.2461 0.4109 21617TIP3 H121425 4.410 9.197 0.177 1.5601 -0.7342 -0.7297 21617TIP3 H221426 4.470 9.334 0.198 0.1186 -0.0929 -0.6596 21618TIP3 OH221427 4.926 8.675 9.856 0.3375 0.0820 0.3302 21618TIP3 H121428 4.996 8.712 9.802 1.0029 0.0189 1.1441 21618TIP3 H221429 4.946 8.581 9.860 -0.3407 -0.0978 -0.2294 21619TIP3 OH221430 4.803 2.668 4.056 -0.1447 0.4349 0.3247 21619TIP3 H121431 4.763 2.729 4.118 0.9940 0.2749 1.2604 21619TIP3 H221432 4.751 2.677 3.976 -0.7833 1.6896 0.8504 21620TIP3 OH221433 5.242 6.830 9.149 -0.0978 -0.2290 0.2462 21620TIP3 H121434 5.165 6.867 9.107 -0.4792 -0.8379 0.3957 21620TIP3 H221435 5.316 6.875 9.108 -0.5381 0.5799 0.3212 21621TIP3 OH221436 8.655 4.971 4.232 0.1976 0.0426 0.5513 21621TIP3 H121437 8.726 4.907 4.229 0.3079 0.1825 -0.1539 21621TIP3 H221438 8.590 4.937 4.170 -0.4838 -0.2285 1.3963 21622TIP3 OH221439 6.388 5.483 1.751 -0.4086 0.0989 0.0786 21622TIP3 H121440 6.363 5.400 1.709 0.8556 -0.7166 0.8897 21622TIP3 H221441 6.479 5.496 1.725 -0.9699 1.9920 -1.1850 21623TIP3 OH221442 4.330 3.816 9.564 -0.0683 0.1628 -0.3974 21623TIP3 H121443 4.358 3.735 9.608 -1.2329 0.0447 0.1626 21623TIP3 H221444 4.362 3.886 9.620 0.9498 0.1138 -0.8867 21624TIP3 OH221445 2.949 5.114 3.888 0.0887 0.2374 0.5561 21624TIP3 H121446 2.861 5.140 3.916 0.6353 1.5951 1.1033 21624TIP3 H221447 2.971 5.176 3.819 0.3400 -0.5520 -0.0803 21625TIP3 OH221448 7.871 2.665 3.114 -0.6986 0.8905 -0.2331 21625TIP3 H121449 7.912 2.718 3.046 1.4023 1.8024 1.6299 21625TIP3 H221450 7.826 2.729 3.170 -1.3677 0.2942 -0.0769 21626TIP3 OH221451 1.859 1.385 2.500 0.2353 0.0423 -0.3742 21626TIP3 H121452 1.793 1.436 2.548 0.2177 0.7025 -1.0783 21626TIP3 H221453 1.918 1.353 2.568 -0.0111 0.6411 0.1332 21627TIP3 OH221454 3.159 9.167 3.189 0.0582 -0.1884 -0.0821 21627TIP3 H121455 3.100 9.242 3.184 0.0397 -0.2602 -1.2338 21627TIP3 H221456 3.138 9.126 3.273 -0.4101 0.6969 0.2498 21628TIP3 OH221457 5.056 7.507 0.453 -0.0613 -0.0096 -0.3038 21628TIP3 H121458 4.990 7.576 0.455 -0.7997 -0.7037 -0.0131 21628TIP3 H221459 5.090 7.504 0.543 -0.6311 -0.5878 -0.1068 21629TIP3 OH221460 2.699 7.941 1.458 0.9819 -0.0457 -0.0415 21629TIP3 H121461 2.704 7.864 1.514 -0.7204 -0.6806 -0.7124 21629TIP3 H221462 2.698 8.015 1.520 1.3259 -0.6093 0.6558 21630TIP3 OH221463 3.020 6.701 4.780 0.0036 -0.1976 -0.6498 21630TIP3 H121464 3.103 6.694 4.828 -0.0928 -2.4473 -0.7128 21630TIP3 H221465 2.991 6.790 4.796 0.9342 -0.2750 1.8901 21631TIP3 OH221466 1.479 5.942 1.068 -0.1885 0.5367 -0.3781 21631TIP3 H121467 1.520 5.856 1.060 0.1013 0.3117 2.3953 21631TIP3 H221468 1.553 6.004 1.065 0.0907 0.3508 1.5813 21632TIP3 OH221469 1.746 5.140 4.124 0.5094 0.1731 -0.0851 21632TIP3 H121470 1.759 5.126 4.030 0.1553 -0.4875 -0.0448 21632TIP3 H221471 1.742 5.052 4.160 -0.5140 0.3989 0.3860 21633TIP3 OH221472 2.361 3.381 0.203 0.2907 0.5052 0.0747 21633TIP3 H121473 2.347 3.288 0.185 0.4565 0.9263 -2.6148 21633TIP3 H221474 2.432 3.407 0.143 -0.5392 2.6074 -0.0784 21634TIP3 OH221475 2.656 3.479 4.244 0.0714 0.1872 0.5110 21634TIP3 H121476 2.596 3.506 4.313 -0.9155 0.1807 -0.3281 21634TIP3 H221477 2.740 3.470 4.288 -0.0156 2.4332 1.3020 21635TIP3 OH221478 6.443 7.863 1.107 -0.6306 0.2180 -0.1056 21635TIP3 H121479 6.528 7.907 1.103 -0.5901 0.0788 -2.4091 21635TIP3 H221480 6.382 7.931 1.136 0.0909 0.6185 0.5015 21636TIP3 OH221481 7.107 9.392 12.270 -0.3182 0.7274 -0.1088 21636TIP3 H121482 7.043 9.403 12.341 2.2462 -1.8651 2.9036 21636TIP3 H221483 7.188 9.429 12.305 1.1574 -0.9856 -1.5263 21637TIP3 OH221484 9.445 10.293 2.538 0.7058 0.3954 -0.4902 21637TIP3 H121485 9.530 10.283 2.581 0.5512 -2.6779 -0.6424 21637TIP3 H221486 9.465 10.290 2.445 0.4118 -1.5303 -0.5310 21638TIP3 OH221487 0.821 1.521 9.298 -0.0892 0.2009 0.5750 21638TIP3 H121488 0.815 1.434 9.258 2.3610 -1.3494 3.2458 21638TIP3 H221489 0.759 1.519 9.370 -0.2420 0.8133 0.4679 21639TIP3 OH221490 0.175 5.957 2.865 0.5744 -0.1657 -0.1293 21639TIP3 H121491 0.168 5.901 2.942 0.1287 -1.7254 -1.2459 21639TIP3 H221492 0.232 5.908 2.805 1.7767 1.4821 -0.4307 21640TIP3 OH221493 10.082 0.564 3.260 -0.1558 -0.3887 -0.1724 21640TIP3 H121494 9.989 0.564 3.239 -0.3745 -0.4247 0.7737 21640TIP3 H221495 10.109 0.473 3.247 -0.2719 -0.3998 -0.3426 21641TIP3 OH221496 4.211 11.437 0.356 -0.0387 -0.2982 -0.8053 21641TIP3 H121497 4.235 11.439 0.263 1.0408 -1.7246 -0.5964 21641TIP3 H221498 4.278 11.382 0.397 -1.8767 -1.7613 0.4132 21642TIP3 OH221499 2.789 8.894 1.699 -0.1522 -0.0277 -0.3313 21642TIP3 H121500 2.751 8.978 1.675 -0.4677 -0.0396 0.1175 21642TIP3 H221501 2.849 8.874 1.628 0.5763 0.9923 -0.0284 21643TIP3 OH221502 0.835 10.953 12.115 0.6494 -0.0195 -0.2037 21643TIP3 H121503 0.772 10.914 12.175 -2.8785 -1.0811 -4.1251 21643TIP3 H221504 0.815 11.047 12.116 0.4407 -0.0687 0.1184 21644TIP3 OH221505 1.420 9.258 1.951 -0.2117 -0.0996 0.2399 21644TIP3 H121506 1.438 9.180 2.003 0.9936 -0.6747 -0.9934 21644TIP3 H221507 1.330 9.247 1.920 -0.0572 -0.9938 0.0969 21645TIP3 OH221508 1.283 9.380 5.250 -0.2348 -0.0581 0.3116 21645TIP3 H121509 1.259 9.311 5.312 4.2594 0.4002 3.1007 21645TIP3 H221510 1.268 9.461 5.298 1.7491 0.4024 0.2427 21646TIP3 OH221511 4.899 7.402 5.184 0.7077 0.3910 -0.0764 21646TIP3 H121512 4.940 7.486 5.163 1.3454 0.6870 2.1246 21646TIP3 H221513 4.970 7.349 5.219 0.1130 -0.7824 -0.5991 21647TIP3 OH221514 4.149 6.068 13.172 -0.5479 -0.0811 0.5186 21647TIP3 H121515 4.068 6.077 13.121 -0.5295 0.9443 0.6491 21647TIP3 H221516 4.177 6.158 13.188 0.3308 -0.4209 0.9435 21648TIP3 OH221517 8.620 5.442 11.672 -0.2381 -0.0305 -0.4870 21648TIP3 H121518 8.699 5.453 11.619 0.9342 0.4993 1.2702 21648TIP3 H221519 8.628 5.354 11.709 0.2771 0.5156 0.7717 21649TIP3 OH221520 9.471 8.783 1.524 -0.2954 -0.0331 0.1598 21649TIP3 H121521 9.492 8.742 1.608 -0.8079 0.1491 0.3784 21649TIP3 H221522 9.446 8.873 1.547 1.3435 0.6030 -0.3562 21650TIP3 OH221523 6.477 9.573 3.264 0.1984 -0.0860 -0.2685 21650TIP3 H121524 6.421 9.546 3.336 0.3044 0.1445 -0.1003 21650TIP3 H221525 6.426 9.555 3.185 -0.2985 0.5716 -0.0969 21651TIP3 OH221526 7.082 10.126 0.810 0.1372 -0.3948 -0.0815 21651TIP3 H121527 7.142 10.149 0.738 -0.0890 -0.4527 -0.2895 21651TIP3 H221528 6.995 10.138 0.773 -0.0590 2.3927 1.0387 21652TIP3 OH221529 10.535 5.745 9.343 -0.1127 0.2357 0.2225 21652TIP3 H121530 10.466 5.679 9.344 -1.1594 1.2655 -1.3544 21652TIP3 H221531 10.500 5.818 9.395 0.2942 0.2916 0.4278 21653TIP3 OH221532 0.698 7.944 9.691 -0.1363 -0.0772 0.5183 21653TIP3 H121533 0.752 7.995 9.630 1.5836 -0.1560 1.8809 21653TIP3 H221534 0.646 8.009 9.738 0.1627 0.1905 0.4799 21654TIP3 OH221535 4.060 4.446 5.018 -0.3903 -0.1967 -0.2886 21654TIP3 H121536 4.139 4.498 5.013 0.6148 -1.4276 1.5511 21654TIP3 H221537 3.992 4.507 5.046 0.0243 0.7389 -1.2780 21655TIP3 OH221538 9.633 0.276 12.446 0.4241 0.2882 0.0176 21655TIP3 H121539 9.582 0.324 12.380 -1.3278 0.5085 1.4363 21655TIP3 H221540 9.715 0.325 12.453 0.0850 1.0510 -1.0289 21656TIP3 OH221541 4.271 5.369 9.536 -0.5035 0.0420 -0.5320 21656TIP3 H121542 4.179 5.391 9.519 -0.5252 -0.2173 -0.7737 21656TIP3 H221543 4.320 5.423 9.473 -0.3254 1.8576 1.0727 21657TIP3 OH221544 5.460 2.960 8.983 -0.2111 -0.1111 -0.1613 21657TIP3 H121545 5.418 2.947 9.068 1.9248 2.0095 1.3292 21657TIP3 H221546 5.388 2.984 8.924 -1.3710 1.5771 1.8256 21658TIP3 OH221547 0.719 9.491 10.729 0.2043 -0.3715 0.0266 21658TIP3 H121548 0.717 9.578 10.767 0.4275 -0.6793 0.7576 21658TIP3 H221549 0.761 9.503 10.644 4.0496 -0.3490 1.7229 21659TIP3 OH221550 6.037 11.473 13.088 -0.4407 -0.6272 0.2634 21659TIP3 H121551 5.948 11.508 13.081 -0.2382 0.0454 0.8328 21659TIP3 H221552 6.087 11.545 13.127 0.9121 -0.0424 -2.3211 21660TIP3 OH221553 2.964 3.630 3.761 0.2125 -0.6025 -0.3803 21660TIP3 H121554 3.007 3.715 3.766 -3.6902 1.8196 -2.4375 21660TIP3 H221555 2.906 3.627 3.837 -0.4857 -0.8605 -0.9058 21661TIP3 OH221556 4.477 10.595 0.714 0.0629 0.0211 0.1314 21661TIP3 H121557 4.439 10.674 0.678 1.5954 0.5639 -0.3564 21661TIP3 H221558 4.402 10.545 0.747 -0.8697 1.9838 1.1102 21662TIP3 OH221559 3.521 8.626 0.438 0.2659 -0.7487 0.1489 21662TIP3 H121560 3.458 8.642 0.368 0.9373 -1.6593 -0.6962 21662TIP3 H221561 3.583 8.699 0.433 0.4084 -0.9025 -0.3171 21663TIP3 OH221562 9.230 1.394 4.770 -0.3873 0.6211 -0.2002 21663TIP3 H121563 9.139 1.371 4.787 -0.1840 -0.2950 -0.3262 21663TIP3 H221564 9.246 1.470 4.826 -1.0156 0.3493 0.3584 21664TIP3 OH221565 1.269 7.670 4.562 0.4937 0.1455 0.1461 21664TIP3 H121566 1.276 7.665 4.658 0.9545 -0.5114 0.0828 21664TIP3 H221567 1.309 7.754 4.540 -0.4510 0.7351 0.6016 21665TIP3 OH221568 4.296 -0.005 9.545 0.4216 0.6845 -0.2263 21665TIP3 H121569 4.364 0.029 9.487 1.6245 -1.6109 -0.2841 21665TIP3 H221570 4.317 0.031 9.630 0.0261 2.2229 -0.7568 21666TIP3 OH221571 9.351 7.478 1.436 -0.0835 -0.0698 0.4956 21666TIP3 H121572 9.295 7.400 1.441 2.5441 -2.0458 1.9649 21666TIP3 H221573 9.393 7.481 1.522 0.7121 2.3910 0.0693 21667TIP3 OH221574 2.414 7.656 0.724 -0.4042 0.3586 -0.1638 21667TIP3 H121575 2.343 7.598 0.697 -1.1093 0.6545 0.9952 21667TIP3 H221576 2.370 7.739 0.746 0.5310 1.2414 -1.4177 21668TIP3 OH221577 1.514 3.700 10.082 0.2757 0.8602 -0.3811 21668TIP3 H121578 1.501 3.716 9.989 -0.3047 -1.3908 -0.7455 21668TIP3 H221579 1.452 3.630 10.104 0.5909 1.1340 1.6367 21669TIP3 OH221580 3.403 1.991 1.662 -0.1775 -0.2082 0.6235 21669TIP3 H121581 3.404 1.925 1.731 -2.6254 -1.9491 -0.8094 21669TIP3 H221582 3.369 2.070 1.704 -0.8541 -0.9933 1.6036 21670TIP3 OH221583 11.315 7.925 8.461 0.9530 0.2908 0.1353 21670TIP3 H121584 11.320 7.830 8.466 0.7665 0.2861 0.2868 21670TIP3 H221585 11.297 7.943 8.369 -2.4581 -0.0260 0.6064 21671TIP3 OH221586 2.964 6.964 4.753 -0.3919 0.2009 0.3934 21671TIP3 H121587 2.934 6.982 4.843 0.2524 1.1005 0.4388 21671TIP3 H221588 3.012 7.043 4.727 -0.0949 -0.2719 -0.5438 21672TIP3 OH221589 7.644 10.544 12.208 0.1187 -0.3216 -0.6975 21672TIP3 H121590 7.734 10.518 12.229 0.8888 1.1849 -1.8851 21672TIP3 H221591 7.624 10.613 12.271 0.3896 0.3980 -1.3799 21673TIP3 OH221592 9.612 5.101 9.079 0.3501 0.2802 0.2401 21673TIP3 H121593 9.578 5.094 9.169 -0.9373 1.3441 -0.1343 21673TIP3 H221594 9.699 5.061 9.083 -0.3270 -1.1552 1.5975 21674TIP3 OH221595 0.638 4.559 3.140 0.7172 0.4188 -0.5398 21674TIP3 H121596 0.673 4.613 3.069 -0.4714 1.8815 -0.0559 21674TIP3 H221597 0.716 4.522 3.182 1.6653 2.6495 -0.2049 21675TIP3 OH221598 5.675 1.938 9.997 -0.0007 0.0987 0.1974 21675TIP3 H121599 5.697 1.859 10.046 -0.4545 0.3984 0.8976 21675TIP3 H221600 5.759 1.972 9.967 0.1438 -1.1814 -0.9861 21676TIP3 OH221601 9.455 3.789 2.729 -0.2649 -0.8915 0.1401 21676TIP3 H121602 9.394 3.803 2.656 1.3098 -0.1341 -1.0904 21676TIP3 H221603 9.493 3.875 2.745 1.1565 -1.5196 0.2452 21677TIP3 OH221604 11.350 8.382 0.036 0.4382 -0.5686 0.3283 21677TIP3 H121605 11.347 8.476 0.051 0.3980 -0.4146 -0.6009 21677TIP3 H221606 11.426 8.369 -0.021 -1.2434 -0.7034 -2.0621 21678TIP3 OH221607 2.424 6.944 12.641 -0.1825 0.1728 -0.2125 21678TIP3 H121608 2.508 6.897 12.649 -0.1050 0.5275 1.7130 21678TIP3 H221609 2.364 6.880 12.603 0.7006 -0.4301 -0.6315 21679TIP3 OH221610 9.957 6.720 9.824 0.0178 0.0078 0.5817 21679TIP3 H121611 9.940 6.814 9.831 0.8530 0.1516 0.7223 21679TIP3 H221612 9.978 6.706 9.731 -1.0252 -0.2066 0.3617 21680TIP3 OH221613 3.989 8.181 0.134 -0.7419 0.7827 0.7601 21680TIP3 H121614 4.066 8.190 0.078 -0.1428 1.3911 1.6676 21680TIP3 H221615 3.932 8.254 0.109 -1.1603 0.2079 -0.0651 21681TIP3 OH221616 3.687 8.867 1.172 -0.0453 0.3975 0.0739 21681TIP3 H121617 3.765 8.845 1.120 0.0886 0.1872 0.3649 21681TIP3 H221618 3.698 8.819 1.253 -1.3537 -1.0376 -0.5626 21682TIP3 OH221619 8.741 1.567 3.198 0.1519 0.6096 0.0856 21682TIP3 H121620 8.681 1.608 3.260 -1.4672 -1.9278 0.3342 21682TIP3 H221621 8.775 1.490 3.244 -0.1043 -0.6398 -1.6789 21683TIP3 OH221622 2.786 8.805 1.954 0.3606 -0.6603 -0.1594 21683TIP3 H121623 2.827 8.866 2.014 0.9945 -1.1133 -0.1292 21683TIP3 H221624 2.805 8.840 1.867 1.1200 -1.0570 -0.1583 21684TIP3 OH221625 2.370 1.490 0.315 0.3749 0.2008 -0.1044 21684TIP3 H121626 2.345 1.515 0.226 0.2008 1.9426 0.3967 21684TIP3 H221627 2.344 1.399 0.323 -1.2443 0.5245 -1.2597 21685TIP3 OH221628 6.700 1.558 12.712 -0.0411 -0.7819 -0.6114 21685TIP3 H121629 6.663 1.522 12.792 -1.1948 0.1489 -0.6915 21685TIP3 H221630 6.635 1.538 12.645 -0.2242 0.5034 -0.8420 21686TIP3 OH221631 3.977 2.933 10.381 0.0414 0.0541 0.2088 21686TIP3 H121632 4.002 2.910 10.471 -0.8541 1.5569 0.8908 21686TIP3 H221633 4.043 2.997 10.354 -0.2936 0.4095 0.2146 21687TIP3 OH221634 1.590 2.127 10.376 0.1684 -0.1172 -0.6799 21687TIP3 H121635 1.545 2.106 10.295 -0.9242 -1.8374 0.3221 21687TIP3 H221636 1.682 2.136 10.351 0.0408 -1.8466 -1.9185 21688TIP3 OH221637 0.374 11.236 1.010 -0.8356 -0.5118 0.2326 21688TIP3 H121638 0.357 11.269 1.098 -1.8468 1.1749 -0.5587 21688TIP3 H221639 0.297 11.261 0.959 0.4857 0.1500 -1.5580 21689TIP3 OH221640 5.541 2.073 0.421 -0.4990 -0.0644 -1.2280 21689TIP3 H121641 5.623 2.113 0.390 -0.8269 1.8929 0.2339 21689TIP3 H221642 5.500 2.039 0.342 -0.2256 2.6446 -2.6921 21690TIP3 OH221643 2.944 2.920 3.009 0.0793 -0.1056 -0.5045 21690TIP3 H121644 2.977 2.861 2.941 -0.1107 -0.8191 0.0173 21690TIP3 H221645 2.993 2.896 3.088 -0.3422 0.1083 -0.1737 21691TIP3 OH221646 9.103 4.287 9.703 0.5753 -0.1171 -0.8248 21691TIP3 H121647 9.092 4.373 9.744 -0.1221 -0.4717 -0.2458 21691TIP3 H221648 9.185 4.253 9.739 0.7166 0.1891 -0.8523 21692TIP3 OH221649 2.572 9.503 12.378 0.1817 -0.3483 -0.0927 21692TIP3 H121650 2.638 9.501 12.447 -0.2699 0.1553 0.3674 21692TIP3 H221651 2.599 9.575 12.321 1.2271 -1.5373 -1.1436 21693TIP3 OH221652 11.267 8.272 8.314 0.0366 -0.3086 0.3716 21693TIP3 H121653 11.249 8.303 8.403 -0.2068 -1.2748 0.6620 21693TIP3 H221654 11.308 8.348 8.271 1.9303 -0.4074 1.8753 21694TIP3 OH221655 9.536 4.607 9.168 0.1446 -0.3395 0.6377 21694TIP3 H121656 9.448 4.642 9.161 0.0846 -0.5189 0.4782 21694TIP3 H221657 9.537 4.533 9.107 0.5072 -0.1259 0.3772 21695TIP3 OH221658 11.251 5.770 12.337 0.5545 0.1492 0.6016 21695TIP3 H121659 11.253 5.675 12.328 1.4707 0.1997 0.1540 21695TIP3 H221660 11.338 5.799 12.308 0.0272 1.1780 -0.0352 21696TIP3 OH221661 5.351 11.461 9.624 -0.9636 0.1665 -0.4357 21696TIP3 H121662 5.404 11.450 9.704 -0.1990 -0.4093 -1.0051 21696TIP3 H221663 5.341 11.372 9.589 -1.6534 0.3645 -0.7607 21697TIP3 OH221664 7.897 1.800 12.190 0.5496 0.0628 -0.0902 21697TIP3 H121665 7.843 1.812 12.268 -0.5639 0.9504 -0.9564 21697TIP3 H221666 7.954 1.877 12.189 -0.7405 1.0557 -1.1183 21698TIP3 OH221667 4.102 10.760 2.991 0.1281 0.4999 -0.6846 21698TIP3 H121668 4.010 10.755 2.964 0.4377 -0.7469 -1.5888 21698TIP3 H221669 4.129 10.849 2.966 -1.3183 1.5959 1.3649 21699TIP3 OH221670 3.033 5.944 3.587 0.2505 -0.1620 0.0673 21699TIP3 H121671 3.011 5.966 3.677 -3.0585 -0.9625 -0.4140 21699TIP3 H221672 2.995 6.015 3.535 1.3149 -0.1810 -0.7836 21700TIP3 OH221673 10.304 4.233 3.687 0.2377 -0.1200 0.2102 21700TIP3 H121674 10.259 4.305 3.643 -0.2852 -0.7522 -0.3043 21700TIP3 H221675 10.349 4.275 3.760 -1.4847 0.4908 0.9823 21701TIP3 OH221676 2.192 8.185 11.233 0.1878 0.3051 0.1658 21701TIP3 H121677 2.131 8.250 11.267 -1.3857 -1.6501 1.2280 21701TIP3 H221678 2.189 8.198 11.138 0.5289 2.2554 0.3712 21702TIP3 OH221679 8.529 4.016 3.501 -0.2741 0.4069 0.2179 21702TIP3 H121680 8.544 3.969 3.419 -1.7466 1.1670 -0.5358 21702TIP3 H221681 8.483 3.954 3.557 0.2323 0.0644 0.2517 21703TIP3 OH221682 0.491 0.550 13.061 0.1039 0.2363 -0.4740 21703TIP3 H121683 0.576 0.537 13.020 0.2510 0.4223 -0.2332 21703TIP3 H221684 0.477 0.470 13.113 1.7214 1.5838 2.2604 21704TIP3 OH221685 11.008 8.104 10.992 0.3810 0.1583 -0.2510 21704TIP3 H121686 11.030 8.194 11.018 -1.4413 0.1074 1.7555 21704TIP3 H221687 11.034 8.051 11.067 1.5782 -1.0643 -1.4732 21705TIP3 OH221688 4.500 1.943 2.611 -0.3440 0.3202 -0.1941 21705TIP3 H121689 4.448 1.976 2.537 -2.3869 -1.9745 0.0934 21705TIP3 H221690 4.465 1.856 2.628 2.1781 -0.4786 1.5228 21706TIP3 OH221691 7.894 3.869 8.853 0.2030 0.1814 0.3625 21706TIP3 H121692 7.946 3.943 8.821 -0.6745 0.6165 -0.0642 21706TIP3 H221693 7.855 3.831 8.775 -2.3158 1.5168 0.8620 21707TIP3 OH221694 0.174 4.077 1.594 -0.1476 -0.4578 0.3295 21707TIP3 H121695 0.197 4.101 1.505 1.0377 0.1737 0.7826 21707TIP3 H221696 0.204 3.986 1.603 -0.7019 -0.6838 -0.0496 21708TIP3 OH221697 2.345 8.074 0.800 -0.0335 0.3440 0.4482 21708TIP3 H121698 2.279 8.131 0.761 0.2317 -0.7901 -1.8235 21708TIP3 H221699 2.422 8.085 0.745 0.4951 -1.1061 0.8531 21709TIP3 OH221700 8.476 6.771 3.135 -0.4880 0.1551 -0.2259 21709TIP3 H121701 8.468 6.804 3.045 2.5074 1.2433 -0.1823 21709TIP3 H221702 8.385 6.765 3.165 -1.5867 0.0769 -3.1800 21710TIP3 OH221703 9.916 9.542 13.316 0.2370 0.7003 -0.8242 21710TIP3 H121704 9.882 9.629 13.298 0.5933 1.1140 0.3901 21710TIP3 H221705 9.933 9.504 13.230 -2.6924 0.6769 -1.4935 21711TIP3 OH221706 5.334 9.872 0.895 -0.2839 -0.3198 -0.1356 21711TIP3 H121707 5.291 9.807 0.950 -1.5505 0.2655 -0.3996 21711TIP3 H221708 5.286 9.953 0.912 -0.3054 0.0102 -1.6070 21712TIP3 OH221709 10.651 5.723 1.263 -0.3676 -0.3578 -0.6055 21712TIP3 H121710 10.686 5.636 1.242 -1.3335 -1.0166 0.3828 21712TIP3 H221711 10.594 5.744 1.189 0.8999 0.0461 -1.4872 21713TIP3 OH221712 9.362 4.909 0.376 -0.0800 -0.2549 -0.3798 21713TIP3 H121713 9.270 4.887 0.391 0.4949 -2.1241 0.7606 21713TIP3 H221714 9.367 5.004 0.389 -1.4531 -0.4329 1.8004 21714TIP3 OH221715 6.037 7.544 1.275 0.0548 0.2034 0.1497 21714TIP3 H121716 6.096 7.581 1.209 -0.8490 -0.4455 -1.0417 21714TIP3 H221717 5.985 7.480 1.228 -0.1180 -0.8119 1.6595 21715TIP3 OH221718 3.974 3.053 1.255 0.2855 0.5963 -0.2471 21715TIP3 H121719 4.011 3.095 1.177 0.0168 -1.2858 -1.4382 21715TIP3 H221720 3.881 3.045 1.236 0.1875 0.2653 0.3548 21716TIP3 OH221721 0.544 7.657 12.465 -0.3090 -0.3071 0.0889 21716TIP3 H121722 0.548 7.599 12.542 -2.2232 -1.7238 -0.7896 21716TIP3 H221723 0.620 7.631 12.413 1.0173 0.6731 1.4500 21717TIP3 OH221724 9.568 2.661 0.839 0.5440 -0.0386 -0.7934 21717TIP3 H121725 9.559 2.755 0.825 1.8767 0.1847 -0.2847 21717TIP3 H221726 9.635 2.653 0.907 -0.3362 -1.3293 -0.0233 21718TIP3 OH221727 11.067 6.618 1.015 0.5605 -0.2528 -0.6610 21718TIP3 H121728 11.004 6.669 1.065 0.5049 -0.4868 -0.4889 21718TIP3 H221729 11.015 6.577 0.946 0.5067 -0.5189 -0.4637 21719TIP3 OH221730 9.011 5.505 12.335 0.1236 -0.0733 -0.7409 21719TIP3 H121731 9.052 5.420 12.318 -0.4253 -0.5704 0.3262 21719TIP3 H221732 9.051 5.535 12.417 0.1620 0.6055 -1.0026 21720TIP3 OH221733 5.112 3.772 2.869 -0.4374 0.6040 0.1163 21720TIP3 H121734 5.153 3.824 2.938 2.6206 -1.2040 -0.1613 21720TIP3 H221735 5.074 3.697 2.914 0.6845 -0.0661 -0.0172 21721TIP3 OH221736 9.554 4.496 13.327 -0.0314 0.0446 -0.3028 21721TIP3 H121737 9.635 4.508 13.278 -0.2144 0.0189 -0.6102 21721TIP3 H221738 9.520 4.411 13.298 -0.5774 0.4107 -0.7622 21722TIP3 OH221739 5.704 4.325 3.960 -0.1093 0.5380 0.3280 21722TIP3 H121740 5.794 4.357 3.965 0.6296 -0.5961 -3.0532 21722TIP3 H221741 5.705 4.240 4.002 0.2600 0.7375 0.7259 21723TIP3 OH221742 0.982 11.042 1.107 -0.1494 -0.5112 0.0712 21723TIP3 H121743 0.936 11.057 1.024 -2.7078 0.6935 1.5739 21723TIP3 H221744 1.003 11.130 1.138 0.3294 -0.9185 0.9293 21724TIP3 OH221745 0.171 0.827 9.922 -0.0406 -0.8908 -0.4535 21724TIP3 H121746 0.164 0.791 10.011 -0.6425 -1.0058 -0.5444 21724TIP3 H221747 0.148 0.919 9.932 1.9711 -0.3680 -0.1378 21725TIP3 OH221748 7.325 7.584 0.846 0.1504 -0.4164 0.2104 21725TIP3 H121749 7.328 7.499 0.802 1.3820 0.0821 -0.7142 21725TIP3 H221750 7.294 7.564 0.935 0.1219 -1.7762 -0.0837 21726TIP3 OH221751 5.932 0.537 13.031 0.1578 -0.2457 0.0824 21726TIP3 H121752 6.006 0.507 13.083 -0.5403 -0.0082 1.2619 21726TIP3 H221753 5.856 0.490 13.066 -0.4694 0.5753 -0.1261 21727TIP3 OH221754 8.488 7.877 12.925 0.5741 0.0895 -0.6319 21727TIP3 H121755 8.521 7.963 12.898 -0.7736 1.0536 0.7064 21727TIP3 H221756 8.506 7.820 12.849 2.2908 1.3014 -1.2034 21728TIP3 OH221757 11.380 10.008 12.460 -0.3620 0.2393 -0.5749 21728TIP3 H121758 11.384 10.072 12.531 -2.0197 1.3546 -1.4111 21728TIP3 H221759 11.317 9.943 12.489 -0.1478 0.0522 -0.5309 21729TIP3 OH221760 2.016 9.659 11.713 -0.0648 0.0941 -0.2175 21729TIP3 H121761 1.935 9.609 11.719 0.0789 -0.0827 0.2669 21729TIP3 H221762 2.076 9.603 11.663 0.2518 -0.4388 0.7260 21730TIP3 OH221763 6.799 3.654 13.588 0.3886 0.6160 0.0869 21730TIP3 H121764 6.882 3.606 13.590 -0.0042 -0.1892 -1.4395 21730TIP3 H221765 6.732 3.586 13.579 -0.4510 1.2635 1.2182 21731TIP3 OH221766 5.906 2.013 8.786 -0.5787 0.0504 -0.1468 21731TIP3 H121767 5.991 2.010 8.742 0.7418 3.2582 1.8310 21731TIP3 H221768 5.857 2.080 8.738 -0.6693 0.6473 0.7657 21732TIP3 OH221769 0.320 6.737 12.838 0.1720 0.0445 0.5443 21732TIP3 H121770 0.390 6.787 12.795 0.6165 -1.0752 -0.0623 21732TIP3 H221771 0.297 6.668 12.776 -0.2968 -0.6275 1.4345 21733TIP3 OH221772 6.935 9.386 9.423 -0.1085 0.1070 0.4261 21733TIP3 H121773 6.840 9.382 9.436 -0.2045 1.1328 0.1677 21733TIP3 H221774 6.972 9.367 9.509 -0.5980 1.3520 0.9439 21734TIP3 OH221775 8.338 9.035 13.051 0.1203 0.4931 -0.0799 21734TIP3 H121776 8.261 9.005 13.003 0.1014 -0.4429 0.5207 21734TIP3 H221777 8.305 9.058 13.138 0.7085 -1.1891 0.6253 21735TIP3 OH221778 5.943 9.928 2.521 -0.0404 -0.2885 0.1202 21735TIP3 H121779 5.953 9.898 2.431 1.0797 1.1755 -0.2847 21735TIP3 H221780 6.030 9.917 2.560 0.3230 1.8678 0.0789 21736TIP3 OH221781 6.795 6.827 0.277 -0.0597 -0.2126 -0.1480 21736TIP3 H121782 6.734 6.769 0.232 -1.0593 0.3009 0.5133 21736TIP3 H221783 6.771 6.820 0.370 1.4563 -0.6613 0.2367 21737TIP3 OH221784 7.643 7.008 11.837 -0.2017 -0.6761 -0.0403 21737TIP3 H121785 7.637 6.914 11.851 0.5923 -1.0031 -1.7425 21737TIP3 H221786 7.631 7.020 11.743 -0.4075 0.9378 0.1590 21738TIP3 OH221787 9.781 9.558 0.599 -0.2204 -0.9035 0.2651 21738TIP3 H121788 9.781 9.560 0.503 2.2382 1.7165 0.1830 21738TIP3 H221789 9.857 9.505 0.621 0.4611 0.2277 0.6920 21739TIP3 OH221790 9.271 0.263 3.375 1.0376 0.3268 -0.3668 21739TIP3 H121791 9.206 0.316 3.422 -1.9180 -3.2226 -0.0505 21739TIP3 H221792 9.241 0.264 3.284 1.7599 0.2652 -0.6103 21740TIP3 OH221793 0.483 8.404 4.076 1.0289 0.3407 -0.2780 21740TIP3 H121794 0.412 8.449 4.121 0.6866 0.7294 -1.1908 21740TIP3 H221795 0.458 8.311 4.079 0.9048 0.3853 0.1363 21741TIP3 OH221796 5.217 10.606 1.737 -0.5374 -0.2104 -0.1862 21741TIP3 H121797 5.249 10.552 1.665 -2.4797 0.1475 -1.3819 21741TIP3 H221798 5.270 10.579 1.812 0.8453 -1.3317 -1.4991 21742TIP3 OH221799 11.289 3.797 8.793 0.0408 0.5573 0.3281 21742TIP3 H121800 11.213 3.754 8.832 0.1472 -0.9660 -1.0452 21742TIP3 H221801 11.270 3.800 8.699 0.7490 2.1260 0.1994 21743TIP3 OH221802 7.016 8.351 1.976 0.7423 -0.2517 -0.1836 21743TIP3 H121803 7.011 8.430 2.030 0.3875 -0.2215 -0.2546 21743TIP3 H221804 7.071 8.375 1.902 -0.2055 0.2672 -0.7479 21744TIP3 OH221805 10.269 7.051 10.187 0.6514 0.0597 -0.4601 21744TIP3 H121806 10.260 7.133 10.235 -1.4454 0.2697 -1.1046 21744TIP3 H221807 10.272 6.984 10.255 1.9288 0.6030 0.0558 21745TIP3 OH221808 8.374 8.498 13.215 0.8113 0.3819 0.0095 21745TIP3 H121809 8.406 8.587 13.200 -0.5703 0.9328 0.1579 21745TIP3 H221810 8.428 8.464 13.286 0.3477 1.6885 1.0165 21746TIP3 OH221811 3.739 11.358 11.696 0.1110 -0.1509 0.2468 21746TIP3 H121812 3.780 11.362 11.609 1.4703 1.8064 0.9081 21746TIP3 H221813 3.664 11.416 11.690 0.0122 -0.2753 0.2822 21747TIP3 OH221814 7.711 9.387 0.251 0.6131 -0.0340 -0.1659 21747TIP3 H121815 7.771 9.366 0.322 1.9675 2.2003 -0.5225 21747TIP3 H221816 7.748 9.467 0.212 -1.0100 -0.2262 -2.2926 21748TIP3 OH221817 8.279 0.787 11.719 0.1973 0.2119 0.0723 21748TIP3 H121818 8.198 0.795 11.669 0.3347 1.5779 0.0282 21748TIP3 H221819 8.348 0.816 11.659 1.0534 -2.7617 -0.5802 21749TIP3 OH221820 10.749 6.920 0.334 -0.0335 0.1101 0.0583 21749TIP3 H121821 10.817 6.965 0.383 -0.8015 0.8834 0.4373 21749TIP3 H221822 10.749 6.962 0.248 0.8120 -0.7494 -0.3849 21750TIP3 OH221823 7.934 6.322 8.521 -0.1140 0.7166 -0.4490 21750TIP3 H121824 7.953 6.345 8.430 -0.2963 -0.2308 -0.7421 21750TIP3 H221825 8.020 6.310 8.561 -0.0243 1.5976 -0.3618 21751TIP3 OH221826 8.373 8.335 12.383 0.5305 -0.1783 0.2156 21751TIP3 H121827 8.378 8.372 12.295 -1.0045 -1.0386 -0.2667 21751TIP3 H221828 8.280 8.338 12.406 0.5408 -2.3029 0.7481 21752TIP3 OH221829 9.104 6.981 9.872 0.8460 0.0979 -0.3280 21752TIP3 H121830 9.011 7.000 9.887 0.8994 0.2069 -0.1288 21752TIP3 H221831 9.131 6.931 9.949 1.1721 0.8343 0.0465 21753TIP3 OH221832 8.458 7.859 1.332 -0.2213 -0.4348 -0.1707 21753TIP3 H121833 8.429 7.788 1.390 0.9251 -0.8955 -0.1300 21753TIP3 H221834 8.541 7.828 1.297 -0.5942 0.1020 -1.6067 21754TIP3 OH221835 4.320 6.307 9.825 -0.2160 0.1599 -0.0275 21754TIP3 H121836 4.282 6.232 9.779 1.5584 -1.7924 1.4660 21754TIP3 H221837 4.390 6.338 9.768 0.9930 -1.2963 0.5777 21755TIP3 OH221838 6.789 8.301 10.778 0.2642 0.1931 -0.1184 21755TIP3 H121839 6.757 8.363 10.712 0.0356 0.3531 0.1355 21755TIP3 H221840 6.720 8.236 10.785 0.3371 0.1163 -0.1147 21756TIP3 OH221841 6.790 2.889 13.162 -0.2607 -0.5547 -0.5841 21756TIP3 H121842 6.795 2.910 13.068 2.6081 1.7599 -0.0915 21756TIP3 H221843 6.732 2.956 13.198 0.5724 0.1282 -0.4514 21757TIP3 OH221844 4.768 3.131 13.041 0.1541 0.0355 0.0157 21757TIP3 H121845 4.710 3.108 13.113 2.0622 -1.7760 1.0577 21757TIP3 H221846 4.851 3.089 13.062 0.5314 -1.4963 -3.7103 21758TIP3 OH221847 2.159 2.526 2.275 0.1493 -0.6540 0.2317 21758TIP3 H121848 2.234 2.571 2.313 -0.1378 0.4355 -0.4394 21758TIP3 H221849 2.146 2.449 2.331 0.1320 0.5432 1.9340 21759TIP3 OH221850 10.426 5.604 3.331 -0.5501 -0.1355 -0.0964 21759TIP3 H121851 10.375 5.523 3.337 -1.5599 0.4452 -0.6667 21759TIP3 H221852 10.416 5.632 3.240 -2.0581 1.7821 0.6024 21760TIP3 OH221853 10.357 11.423 1.863 0.5060 0.0083 -0.0634 21760TIP3 H121854 10.262 11.421 1.875 0.4505 -2.2276 -0.4814 21760TIP3 H221855 10.392 11.440 1.950 -0.2625 -0.1495 0.2799 21761TIP3 OH221856 8.620 8.183 10.773 -0.0658 0.2158 0.3528 21761TIP3 H121857 8.647 8.265 10.731 -1.0894 -1.4060 -3.9104 21761TIP3 H221858 8.526 8.195 10.790 -0.4484 -0.3346 -1.2088 21762TIP3 OH221859 0.250 3.420 3.825 -0.0858 0.4105 -0.8263 21762TIP3 H121860 0.289 3.347 3.778 0.8001 0.8354 -0.7791 21762TIP3 H221861 0.164 3.388 3.854 0.1643 -0.4917 -1.0708 21763TIP3 OH221862 4.098 5.619 3.691 0.0749 0.2691 0.1702 21763TIP3 H121863 4.152 5.553 3.648 1.7257 -1.5323 4.4700 21763TIP3 H221864 4.030 5.570 3.737 -0.8168 1.8760 0.6474 21764TIP3 OH221865 7.235 6.361 2.304 -0.4075 -0.6256 -0.0113 21764TIP3 H121866 7.144 6.331 2.306 -0.8397 0.3699 -1.9718 21764TIP3 H221867 7.284 6.287 2.267 -0.3878 -1.1982 1.1387 21765TIP3 OH221868 5.308 8.147 10.551 -0.2886 -0.1207 -0.0146 21765TIP3 H121869 5.342 8.059 10.537 0.5021 0.5139 -2.3803 21765TIP3 H221870 5.348 8.174 10.634 -0.7042 -2.0086 0.8755 21766TIP3 OH221871 3.697 3.375 10.469 0.3617 -0.3890 0.1627 21766TIP3 H121872 3.754 3.362 10.392 -0.4101 0.5827 -0.5978 21766TIP3 H221873 3.752 3.423 10.531 0.6627 -0.2519 -0.2049 21767TIP3 OH221874 4.157 10.465 12.950 -0.0550 -0.4027 0.1271 21767TIP3 H121875 4.077 10.463 13.002 0.4444 0.9647 0.9843 21767TIP3 H221876 4.191 10.375 12.955 0.5379 -0.0896 3.0557 21768TIP3 OH221877 8.914 8.490 0.075 -0.2876 -0.4655 -0.4080 21768TIP3 H121878 8.852 8.421 0.099 -0.2561 0.0616 1.3174 21768TIP3 H221879 8.910 8.553 0.147 2.8684 -0.8560 0.2722 21769TIP3 OH221880 0.348 3.542 0.929 0.0615 0.1976 -0.2977 21769TIP3 H121881 0.283 3.504 0.870 1.8919 -2.3052 -0.8312 21769TIP3 H221882 0.426 3.553 0.875 0.7319 1.1708 0.8257 21770TIP3 OH221883 1.901 9.008 1.897 0.4525 -0.3858 0.0334 21770TIP3 H121884 1.982 8.957 1.899 -0.0269 -1.2139 -0.7676 21770TIP3 H221885 1.851 8.971 1.825 -1.2451 -0.8102 1.3602 21771TIP3 OH221886 7.761 3.149 4.321 -0.4745 0.4876 -0.2707 21771TIP3 H121887 7.815 3.072 4.305 0.9795 1.2296 0.8763 21771TIP3 H221888 7.770 3.166 4.415 -2.0267 1.1547 -0.2035 21772TIP3 OH221889 10.975 1.525 1.141 0.1817 0.1050 0.1889 21772TIP3 H121890 11.028 1.552 1.215 -0.9488 1.6671 0.4717 21772TIP3 H221891 10.886 1.518 1.176 0.0815 -2.0659 -0.3574 21773TIP3 OH221892 8.901 3.630 4.404 0.0990 -0.7971 -0.0547 21773TIP3 H121893 8.936 3.545 4.380 1.6671 -0.6381 1.4776 21773TIP3 H221894 8.968 3.668 4.462 -1.3372 0.7423 0.6764 21774TIP3 OH221895 4.909 2.960 1.351 -0.0760 0.2303 -0.1661 21774TIP3 H121896 4.941 3.049 1.370 -1.0649 -0.1240 4.2871 21774TIP3 H221897 4.867 2.968 1.265 0.0198 4.0492 -0.0582 21775TIP3 OH221898 5.916 5.710 0.191 -0.1563 1.1001 -0.0149 21775TIP3 H121899 5.903 5.673 0.278 0.0218 -0.5580 -0.6639 21775TIP3 H221900 6.004 5.683 0.166 -0.9777 -0.3285 -1.5568 21776TIP3 OH221901 10.717 7.803 9.084 -0.0784 0.7159 -0.1330 21776TIP3 H121902 10.750 7.727 9.035 0.0092 0.5911 0.1169 21776TIP3 H221903 10.629 7.818 9.049 -0.5442 -0.2126 0.6175 21777TIP3 OH221904 2.826 3.305 12.422 0.3191 -0.2264 -0.2813 21777TIP3 H121905 2.778 3.361 12.483 0.3248 -0.8916 0.3515 21777TIP3 H221906 2.814 3.217 12.457 0.9163 -0.5382 -0.8529 21778TIP3 OH221907 11.041 3.552 8.344 0.2514 -0.1041 0.1913 21778TIP3 H121908 10.964 3.533 8.292 -1.0791 -0.7969 2.2588 21778TIP3 H221909 11.045 3.647 8.348 -1.2739 -0.0379 1.0448 21779TIP3 OH221910 3.495 2.491 0.018 0.2505 0.0031 0.1445 21779TIP3 H121911 3.449 2.412 0.046 -0.6329 0.4957 0.1455 21779TIP3 H221912 3.570 2.460 -0.032 -0.5187 -0.8396 -0.5305 21780TIP3 OH221913 8.244 7.477 11.894 0.3030 0.3385 0.1715 21780TIP3 H121914 8.330 7.448 11.864 -0.8866 -0.9563 -2.2336 21780TIP3 H221915 8.217 7.411 11.958 0.8681 0.4739 0.5549 21781TIP3 OH221916 11.653 6.725 12.333 -0.0458 -0.8456 0.3102 21781TIP3 H121917 11.574 6.779 12.336 0.4870 -0.0839 1.5517 21781TIP3 H221918 11.650 6.683 12.248 -1.9483 -1.0878 0.4495 21782TIP3 OH221919 7.867 4.254 0.357 0.3833 0.2107 -0.2881 21782TIP3 H121920 7.780 4.293 0.367 -0.2090 -1.4820 1.9718 21782TIP3 H221921 7.851 4.173 0.308 0.7999 0.2570 -0.5053 21783TIP3 OH221922 8.471 2.034 2.099 -0.5279 -0.4981 -0.1490 21783TIP3 H121923 8.469 1.999 2.010 0.0756 -0.0941 -0.3263 21783TIP3 H221924 8.456 1.958 2.155 0.4045 -1.0015 -0.5482 21784TIP3 OH221925 11.569 0.087 10.376 0.6495 0.0181 -0.6956 21784TIP3 H121926 11.529 0.174 10.382 4.2398 1.7593 1.4092 21784TIP3 H221927 11.573 0.069 10.282 -4.1194 -0.0963 -1.1473 21785TIP3 OH221928 0.435 3.845 0.317 -0.5306 -0.9672 0.1490 21785TIP3 H121929 0.495 3.883 0.253 -0.0053 2.2541 2.3246 21785TIP3 H221930 0.362 3.812 0.264 0.8011 -0.4079 -2.1992 21786TIP3 OH221931 3.650 2.485 9.443 0.4773 -0.0201 0.3026 21786TIP3 H121932 3.572 2.511 9.393 -0.0431 -0.2866 0.9649 21786TIP3 H221933 3.697 2.568 9.457 0.1083 0.2034 0.2453 21787TIP3 OH221934 1.502 0.604 8.896 -0.0736 0.5703 -0.0457 21787TIP3 H121935 1.469 0.685 8.857 1.6481 1.8455 0.9932 21787TIP3 H221936 1.498 0.539 8.826 -0.4843 1.8308 -1.2184 21788TIP3 OH221937 9.041 1.697 13.541 -0.0668 0.6638 0.1676 21788TIP3 H121938 9.090 1.770 13.505 -0.1577 1.0124 0.7281 21788TIP3 H221939 9.018 1.725 13.630 -1.5623 0.6592 -0.1815 21789TIP3 OH221940 8.553 9.119 4.008 0.3270 -0.2985 0.6968 21789TIP3 H121941 8.550 9.026 4.029 -1.0336 -0.4618 -0.0865 21789TIP3 H221942 8.467 9.138 3.969 1.1425 0.9207 -0.6338 21790TIP3 OH221943 10.376 -0.010 0.354 0.2003 0.1829 0.0483 21790TIP3 H121944 10.384 -0.042 0.264 1.5848 -0.6183 0.4318 21790TIP3 H221945 10.404 0.082 0.349 -0.1676 0.2729 -0.4111 21791TIP3 OH221946 3.043 8.086 9.737 0.7865 0.1901 0.2022 21791TIP3 H121947 2.959 8.074 9.692 0.3246 -0.2056 1.1205 21791TIP3 H221948 3.079 7.997 9.742 1.2129 0.3464 -0.0950 21792TIP3 OH221949 3.691 8.033 11.759 -0.8360 -0.6379 -0.5325 21792TIP3 H121950 3.637 7.973 11.810 -3.3628 -0.4465 -2.7373 21792TIP3 H221951 3.714 7.984 11.680 0.8684 -0.1262 -0.3980 21793TIP3 OH221952 6.362 2.912 12.872 -0.4262 0.0040 0.5437 21793TIP3 H121953 6.423 2.944 12.805 -0.9674 -1.9543 -0.9986 21793TIP3 H221954 6.405 2.932 12.955 2.8228 -2.0133 -0.4352 21794TIP3 OH221955 2.901 10.907 13.301 0.3642 0.0732 0.0990 21794TIP3 H121956 2.844 10.831 13.293 0.6194 -0.0007 -1.3413 21794TIP3 H221957 2.841 10.982 13.301 0.0690 -0.1098 2.1517 21795TIP3 OH221958 5.005 0.825 3.174 -0.1899 -0.1138 0.2313 21795TIP3 H121959 5.035 0.756 3.232 -2.0011 -2.5479 -1.5229 21795TIP3 H221960 5.044 0.803 3.089 -1.7248 0.3357 -0.6172 21796TIP3 OH221961 11.040 9.105 5.039 -0.1556 -0.4368 0.0176 21796TIP3 H121962 10.956 9.060 5.042 -0.2479 -0.2766 -0.1038 21796TIP3 H221963 11.029 9.172 4.972 1.2345 -2.7379 -2.7199 21797TIP3 OH221964 4.827 0.377 9.246 0.1370 -0.0413 0.0834 21797TIP3 H121965 4.921 0.375 9.229 0.1112 0.9966 -0.2404 21797TIP3 H221966 4.787 0.375 9.159 -0.0708 1.8435 0.0883 21798TIP3 OH221967 3.965 3.929 3.671 0.3591 0.1180 0.3046 21798TIP3 H121968 3.949 3.977 3.752 0.2071 1.2468 -0.3739 21798TIP3 H221969 3.992 3.996 3.608 -1.2899 -0.4524 -1.0819 21799TIP3 OH221970 9.919 10.566 10.446 0.0792 0.0801 0.0088 21799TIP3 H121971 9.933 10.608 10.361 0.7435 1.2834 0.6968 21799TIP3 H221972 9.829 10.587 10.469 -0.3106 -0.7917 -0.6810 21800TIP3 OH221973 9.927 7.390 9.862 1.0328 -0.0610 0.3980 21800TIP3 H121974 9.883 7.305 9.860 -0.2777 0.5958 -0.6965 21800TIP3 H221975 9.920 7.423 9.772 -1.4542 2.6117 1.4199 21801TIP3 OH221976 5.947 1.601 0.284 0.2325 0.3554 0.1781 21801TIP3 H121977 5.890 1.524 0.275 -0.4536 0.6392 1.7308 21801TIP3 H221978 6.014 1.574 0.347 0.9680 0.4964 -0.5390 21802TIP3 OH221979 8.111 4.960 3.982 -0.7024 -0.4867 0.6848 21802TIP3 H121980 8.175 4.910 3.931 -0.4009 0.5254 0.0316 21802TIP3 H221981 8.164 5.016 4.038 -1.0342 -0.7435 1.2590 21803TIP3 OH221982 6.697 0.457 11.867 -0.3673 -0.2145 0.1931 21803TIP3 H121983 6.643 0.423 11.795 -0.6162 -0.9905 0.7410 21803TIP3 H221984 6.634 0.491 11.930 -0.1412 0.6021 -0.0041 21804TIP3 OH221985 9.890 6.523 2.471 -0.1300 0.3086 -0.0329 21804TIP3 H121986 9.896 6.539 2.377 -0.7484 1.0001 0.0380 21804TIP3 H221987 9.801 6.491 2.484 -0.0734 0.2988 0.3251 21805TIP3 OH221988 8.535 2.915 2.082 -0.2416 -0.6126 0.0522 21805TIP3 H121989 8.524 2.932 1.989 -1.0220 -1.6758 -0.0734 21805TIP3 H221990 8.618 2.956 2.105 -0.2800 0.0746 -1.0023 21806TIP3 OH221991 2.832 0.233 12.739 0.1478 -0.2166 0.1616 21806TIP3 H121992 2.859 0.142 12.754 -0.4200 -0.3292 0.5241 21806TIP3 H221993 2.896 0.285 12.788 1.1412 -0.3511 -0.9372 21807TIP3 OH221994 10.096 6.902 4.109 -0.1563 -0.2805 0.1181 21807TIP3 H121995 10.103 6.994 4.085 0.5579 0.0938 1.6331 21807TIP3 H221996 10.108 6.855 4.027 0.3911 0.9503 -0.5360 21808TIP3 OH221997 7.337 0.275 8.910 -0.6496 0.2179 0.5831 21808TIP3 H121998 7.347 0.324 8.828 -2.0150 -0.0092 0.2515 21808TIP3 H221999 7.246 0.289 8.935 -0.2671 0.2327 2.0458 21809TIP3 OH222000 2.955 1.138 11.624 0.3768 0.2943 -0.1618 21809TIP3 H122001 3.047 1.110 11.627 0.5603 0.8217 -0.7846 21809TIP3 H222002 2.924 1.128 11.715 1.2041 0.6579 0.1685 21810TIP3 OH222003 2.383 4.130 1.530 0.1451 0.3562 -0.9117 21810TIP3 H122004 2.330 4.083 1.465 -2.2237 1.0986 0.3644 21810TIP3 H222005 2.381 4.221 1.502 -0.2222 0.5578 -0.2501 21811TIP3 OH222006 11.581 2.034 13.377 -0.0059 0.0465 0.6452 21811TIP3 H122007 11.542 1.949 13.394 -0.2187 -0.0836 -0.3879 21811TIP3 H222008 11.667 2.015 13.340 0.0349 0.2803 0.6135 21812TIP3 OH222009 4.529 11.259 3.995 -0.1018 0.5238 0.0960 21812TIP3 H122010 4.457 11.206 4.030 -0.9046 0.5160 -1.4928 21812TIP3 H222011 4.601 11.197 3.983 -1.6074 -0.7765 -3.5334 21813TIP3 OH222012 10.487 4.333 3.344 -0.5543 -0.1238 -0.3118 21813TIP3 H122013 10.427 4.332 3.269 -0.9849 0.0806 0.0261 21813TIP3 H222014 10.524 4.421 3.344 -0.7240 -0.0513 -0.1535 21814TIP3 OH222015 6.702 4.068 0.436 0.2573 0.0709 -0.0249 21814TIP3 H122016 6.721 4.162 0.438 -0.0814 0.1305 0.5327 21814TIP3 H222017 6.614 4.062 0.400 0.0476 0.0077 0.4929 21815TIP3 OH222018 4.676 11.374 3.684 -0.4774 -0.1535 -0.0866 21815TIP3 H122019 4.628 11.345 3.762 0.2782 -1.2459 -0.0088 21815TIP3 H222020 4.761 11.402 3.718 0.1151 -1.3012 -0.5892 21816TIP3 OH222021 0.757 6.070 0.201 -0.7862 0.6341 1.0223 21816TIP3 H122022 0.742 5.977 0.216 -1.9610 0.5149 -0.7233 21816TIP3 H222023 0.808 6.098 0.278 2.2772 -2.0676 0.2152 21817TIP3 OH222024 7.590 4.555 3.615 -0.2657 0.5636 -0.1911 21817TIP3 H122025 7.618 4.626 3.558 -2.1878 1.6905 0.1702 21817TIP3 H222026 7.591 4.477 3.560 4.2369 0.2548 0.0172 21818TIP3 OH222027 10.342 9.987 3.854 0.1339 0.0955 -0.4306 21818TIP3 H122028 10.380 9.944 3.777 0.5803 -0.6866 0.2194 21818TIP3 H222029 10.404 9.971 3.924 0.4688 2.0716 -0.2105 21819TIP3 OH222030 3.686 8.855 0.457 0.4135 -0.2104 -0.0062 21819TIP3 H122031 3.764 8.892 0.415 1.2495 -0.0030 1.6575 21819TIP3 H222032 3.712 8.841 0.548 -1.0219 -1.5783 0.2372 21820TIP3 OH222033 10.241 6.868 2.289 -0.4256 -0.1073 0.3024 21820TIP3 H122034 10.303 6.940 2.291 -0.8403 0.4879 -2.8652 21820TIP3 H222035 10.181 6.885 2.361 -0.4902 2.7551 -0.3214 21821TIP3 OH222036 5.527 5.557 10.484 -0.2817 -0.0072 0.4975 21821TIP3 H122037 5.491 5.473 10.455 -0.9647 0.3714 0.2045 21821TIP3 H222038 5.526 5.552 10.579 -1.4486 0.1090 0.5104 21822TIP3 OH222039 11.181 10.341 13.298 -0.5561 0.2882 -0.0008 21822TIP3 H122040 11.168 10.251 13.267 0.4412 0.3494 -0.6524 21822TIP3 H222041 11.129 10.347 13.378 1.0291 -1.5250 1.2314 21823TIP3 OH222042 1.456 1.196 13.091 -0.0177 -0.5165 0.6314 21823TIP3 H122043 1.501 1.275 13.062 -0.3941 -0.8594 -0.9928 21823TIP3 H222044 1.527 1.137 13.119 0.3413 -0.0647 0.6796 21824TIP3 OH222045 5.123 5.407 3.008 -0.4327 0.3275 -0.3409 21824TIP3 H122046 5.100 5.500 3.013 0.3857 0.6353 -1.6215 21824TIP3 H222047 5.099 5.382 2.918 -1.3793 -0.9264 0.2300 21825TIP3 OH222048 4.206 5.558 0.239 0.0847 0.6775 0.0294 21825TIP3 H122049 4.176 5.596 0.321 -0.0215 -1.2933 0.9624 21825TIP3 H222050 4.295 5.527 0.257 -0.3340 -0.7459 -0.2249 21826TIP3 OH222051 7.880 6.699 2.408 -0.6738 0.1001 -0.3648 21826TIP3 H122052 7.799 6.650 2.392 -0.9075 0.8179 -1.4944 21826TIP3 H222053 7.888 6.758 2.333 1.7888 -1.1223 -1.1996 21827TIP3 OH222054 0.069 7.269 3.983 0.4731 -0.2829 -0.5400 21827TIP3 H122055 0.060 7.191 4.037 -0.4054 0.2889 0.1632 21827TIP3 H222056 0.102 7.236 3.900 0.0955 -1.4107 -0.2694 21828TIP3 OH222057 2.534 10.380 2.487 -0.0441 -0.4299 0.0809 21828TIP3 H122058 2.530 10.310 2.552 -0.7864 -1.8096 -1.3720 21828TIP3 H222059 2.448 10.378 2.444 -0.0983 1.4134 0.0211 21829TIP3 OH222060 9.405 4.193 10.123 0.1239 0.6548 -0.5001 21829TIP3 H122061 9.449 4.159 10.046 -1.2730 -0.8994 -0.6834 21829TIP3 H222062 9.355 4.118 10.157 0.2419 1.4350 1.5839 21830TIP3 OH222063 7.069 3.483 11.093 0.3253 0.0053 0.3094 21830TIP3 H122064 7.108 3.505 11.009 -0.4623 0.8145 0.1394 21830TIP3 H222065 6.975 3.477 11.075 0.3015 -1.4248 0.8053 21831TIP3 OH222066 8.407 2.367 0.128 -0.0715 0.8946 -0.3274 21831TIP3 H122067 8.428 2.410 0.044 0.2953 1.1296 -0.1188 21831TIP3 H222068 8.491 2.332 0.158 -0.7749 -2.6514 -1.9435 21832TIP3 OH222069 0.306 0.136 11.014 -0.1589 -0.2806 0.3167 21832TIP3 H122070 0.391 0.091 11.010 0.3161 0.5871 0.2884 21832TIP3 H222071 0.277 0.141 10.923 0.8733 1.4351 0.0388 21833TIP3 OH222072 11.340 5.308 13.270 0.3003 0.4612 -0.1265 21833TIP3 H122073 11.401 5.264 13.210 0.7926 1.3030 -0.2662 21833TIP3 H222074 11.330 5.247 13.343 0.6509 -0.0572 -0.5025 21834TIP3 OH222075 1.075 6.304 9.865 -0.1238 -0.2161 0.0862 21834TIP3 H122076 1.148 6.280 9.807 -1.3819 1.2845 -2.2769 21834TIP3 H222077 1.112 6.369 9.925 0.2313 1.6070 -2.0053 21835TIP3 OH222078 0.423 2.563 4.268 -0.6748 0.1747 -0.7500 21835TIP3 H122079 0.398 2.547 4.359 -2.0659 0.1932 -1.1109 21835TIP3 H222080 0.490 2.497 4.249 0.8335 1.2000 0.7587 21836TIP3 OH222081 3.767 6.573 3.870 -0.1655 0.0387 0.0437 21836TIP3 H122082 3.704 6.523 3.921 -1.8496 -0.1951 -2.1320 21836TIP3 H222083 3.772 6.527 3.786 3.2716 -0.1811 0.2312 21837TIP3 OH222084 10.618 3.385 12.589 -0.2416 0.0802 0.8300 21837TIP3 H122085 10.620 3.354 12.679 -0.6749 0.2878 0.9140 21837TIP3 H222086 10.684 3.332 12.544 -0.0218 -0.0242 1.2652 21838TIP3 OH222087 8.699 7.385 12.623 -0.3702 0.6615 -0.2505 21838TIP3 H122088 8.725 7.323 12.554 -1.0212 0.1818 -0.0807 21838TIP3 H222089 8.713 7.471 12.585 2.2035 0.4821 0.0925 21839TIP3 OH222090 8.089 10.498 4.510 0.1770 0.8062 -0.0575 21839TIP3 H122091 8.035 10.553 4.566 -2.0040 -2.2357 1.1364 21839TIP3 H222092 8.157 10.464 4.567 -0.1200 0.2166 -0.0382 21840TIP3 OH222093 1.997 0.304 12.648 0.3740 -0.8511 -0.0655 21840TIP3 H122094 1.979 0.397 12.665 1.9825 -0.6211 0.5045 21840TIP3 H222095 2.045 0.274 12.725 -0.5081 -2.3001 -0.0374 21841TIP3 OH222096 0.292 6.437 3.775 -0.1451 0.1627 0.2253 21841TIP3 H122097 0.222 6.442 3.709 -0.6232 -0.4285 0.6709 21841TIP3 H222098 0.339 6.357 3.753 0.0304 0.2520 0.2803 21842TIP3 OH222099 6.922 2.227 13.023 -0.0924 0.1502 -0.3609 21842TIP3 H122100 6.940 2.138 12.993 1.0855 -0.2083 1.2839 21842TIP3 H222101 6.860 2.216 13.095 -0.9785 0.7940 -1.0007 21843TIP3 OH222102 10.061 11.551 12.815 0.6025 -0.0666 -0.5687 21843TIP3 H122103 9.983 11.498 12.826 -0.3904 1.5818 0.8586 21843TIP3 H222104 10.124 11.516 12.878 -0.3674 0.9360 1.0272 21844TIP3 OH222105 1.674 4.496 0.218 0.3285 0.4579 1.0527 21844TIP3 H122106 1.712 4.583 0.221 -0.7772 1.4320 -3.6487 21844TIP3 H222107 1.748 4.438 0.201 0.7728 0.8523 1.6100 21845TIP3 OH222108 8.212 8.458 13.008 -0.4565 0.5817 -0.2336 21845TIP3 H122109 8.134 8.429 13.056 -1.2447 1.7085 -0.8170 21845TIP3 H222110 8.281 8.460 13.075 -0.3063 -2.6071 -0.1376 21846TIP3 OH222111 7.068 4.029 12.752 -0.1531 -0.4345 0.6666 21846TIP3 H122112 7.018 3.956 12.789 -0.8945 -0.2514 0.0427 21846TIP3 H222113 7.114 3.991 12.677 -1.2459 -0.0786 -0.2070 21847TIP3 OH222114 7.820 9.582 3.654 0.1821 0.4853 0.0349 21847TIP3 H122115 7.908 9.564 3.621 1.1971 1.6215 1.9360 21847TIP3 H222116 7.833 9.644 3.725 -2.0644 -0.1383 1.0921 21848TIP3 OH222117 8.175 7.779 10.749 -0.4780 -0.0625 -0.5859 21848TIP3 H122118 8.245 7.826 10.703 0.9362 0.1572 1.6343 21848TIP3 H222119 8.220 7.731 10.818 -2.3127 -1.8179 -0.5264 21849TIP3 OH222120 0.245 5.139 1.427 -0.0037 0.9726 -0.9392 21849TIP3 H122121 0.162 5.092 1.432 0.8925 -0.6171 -0.2128 21849TIP3 H222122 0.220 5.230 1.414 -2.0185 1.0219 2.1563 21850TIP3 OH222123 5.709 5.701 2.977 0.2635 -0.3297 0.4379 21850TIP3 H122124 5.802 5.682 2.981 0.6698 1.3829 0.1472 21850TIP3 H222125 5.688 5.738 3.063 -0.1998 -0.9285 0.5841 21851TIP3 OH222126 0.597 10.233 0.425 0.3991 -0.2147 -0.0631 21851TIP3 H122127 0.661 10.164 0.410 1.9616 0.9844 0.7612 21851TIP3 H222128 0.597 10.284 0.345 -0.1073 -0.6458 -0.3447 21852TIP3 OH222129 5.781 11.581 9.829 -0.2105 0.2501 -0.9315 21852TIP3 H122130 5.836 11.613 9.757 0.3774 0.2172 -0.5035 21852TIP3 H222131 5.778 11.653 9.891 1.5958 -0.6669 0.3117 21853TIP3 OH222132 5.930 6.087 4.628 -0.2312 0.0027 0.2068 21853TIP3 H122133 5.940 5.995 4.651 1.2536 -0.1498 -0.9290 21853TIP3 H222134 6.016 6.114 4.596 -1.1626 1.2015 -1.4665 21854TIP3 OH222135 2.256 9.321 12.932 -0.4198 -0.2848 0.2255 21854TIP3 H122136 2.310 9.363 12.866 0.0158 1.3339 1.5527 21854TIP3 H222137 2.314 9.260 12.976 -1.0200 -2.3142 -1.6172 21855TIP3 OH222138 0.183 10.303 1.345 -0.4729 0.0678 0.2266 21855TIP3 H122139 0.182 10.226 1.288 1.6768 0.5847 -0.5831 21855TIP3 H222140 0.190 10.377 1.286 -3.2771 1.0335 0.9470 21856TIP3 OH222141 8.945 9.200 12.941 -0.3506 0.4231 0.2783 21856TIP3 H122142 8.939 9.223 12.848 -2.7896 1.2162 0.5694 21856TIP3 H222143 8.991 9.274 12.981 0.7703 0.0475 -0.2787 21857TIP3 OH222144 9.575 0.386 3.236 -0.8661 -0.5212 -0.0547 21857TIP3 H122145 9.501 0.434 3.199 0.0520 -0.6515 -2.2646 21857TIP3 H222146 9.569 0.299 3.197 1.9567 0.2794 -2.7607 21858TIP3 OH222147 8.884 4.310 11.204 -0.3389 0.4237 0.2791 21858TIP3 H122148 8.825 4.357 11.146 -0.7031 -0.3317 0.0217 21858TIP3 H222149 8.826 4.268 11.268 -0.1459 -0.8635 -0.3713 21859TIP3 OH222150 6.501 9.402 1.748 0.4334 -0.4015 0.0632 21859TIP3 H122151 6.559 9.478 1.740 -0.7039 0.5477 0.4140 21859TIP3 H222152 6.442 9.426 1.820 -1.5977 -0.4719 -1.5084 21860TIP3 OH222153 7.210 6.607 10.933 -0.2036 -0.1980 -0.0588 21860TIP3 H122154 7.262 6.651 10.865 -1.4153 0.7341 -0.4196 21860TIP3 H222155 7.189 6.676 10.995 -0.3078 -0.7525 0.5322 21861TIP3 OH222156 3.721 4.630 8.827 -0.1835 -0.0610 -0.2400 21861TIP3 H122157 3.662 4.702 8.848 -0.7883 -0.4043 -0.7540 21861TIP3 H222158 3.687 4.593 8.746 0.6365 -0.3723 -0.4541 21862TIP3 OH222159 8.968 7.067 3.984 0.3217 -0.0076 -0.1016 21862TIP3 H122160 8.887 7.118 3.981 -2.0089 -3.2203 1.5064 21862TIP3 H222161 9.037 7.132 3.990 -2.4234 3.0411 2.9832 21863TIP3 OH222162 1.907 1.566 10.935 -0.3097 -0.0022 0.0378 21863TIP3 H122163 1.963 1.621 10.880 -0.9949 0.1928 -0.4727 21863TIP3 H222164 1.944 1.478 10.926 2.5105 0.7131 3.0240 21864TIP3 OH222165 8.747 8.353 12.549 0.0963 -0.0399 0.1555 21864TIP3 H122166 8.725 8.357 12.456 -0.3212 -0.4496 0.2354 21864TIP3 H222167 8.675 8.397 12.593 -0.5850 -1.3646 0.4161 21865TIP3 OH222168 7.499 6.757 13.431 0.5285 0.5247 -0.5771 21865TIP3 H122169 7.572 6.714 13.386 0.7377 1.2542 -0.9619 21865TIP3 H222170 7.457 6.810 13.363 0.3874 1.0601 -0.0803 21866TIP3 OH222171 3.330 8.633 1.018 -0.1650 0.4496 -0.3569 21866TIP3 H122172 3.306 8.721 1.045 0.2005 0.4015 0.1359 21866TIP3 H222173 3.250 8.581 1.032 -0.7157 0.8972 -1.6499 21867TIP3 OH222174 10.134 6.806 1.985 0.2837 -0.1226 -0.1636 21867TIP3 H122175 10.124 6.716 1.956 -2.9675 0.4140 -1.0307 21867TIP3 H222176 10.216 6.806 2.035 0.2205 -3.5799 0.1462 21868TIP3 OH222177 7.571 7.958 11.288 0.2086 -0.6474 -0.0014 21868TIP3 H122178 7.582 8.051 11.268 -1.9409 -0.6098 -1.2596 21868TIP3 H222179 7.660 7.928 11.310 1.1480 1.4224 -0.6797 21869TIP3 OH222180 8.246 2.378 2.395 -0.4151 -0.6566 -0.2982 21869TIP3 H122181 8.164 2.345 2.433 -0.9701 2.7024 1.8513 21869TIP3 H222182 8.295 2.299 2.372 -3.1423 -2.8352 0.7649 21870TIP3 OH222183 6.306 10.322 8.319 -0.0619 -0.0436 -0.0715 21870TIP3 H122184 6.278 10.288 8.404 -0.5475 -1.9890 -0.9703 21870TIP3 H222185 6.248 10.280 8.256 2.3048 -1.1545 -1.6525 21871TIP3 OH222186 7.433 2.318 9.641 0.0661 -0.2025 -0.2558 21871TIP3 H122187 7.459 2.259 9.571 -0.2887 0.7156 -1.1864 21871TIP3 H222188 7.492 2.393 9.632 0.6927 -0.5133 1.0744 21872TIP3 OH222189 4.528 10.728 10.986 0.2239 0.7326 0.6116 21872TIP3 H122190 4.452 10.763 11.031 -0.0380 0.2054 0.5839 21872TIP3 H222191 4.565 10.803 10.939 -0.6129 0.8665 0.1606 21873TIP3 OH222192 5.977 9.812 0.478 -0.1270 0.4378 -0.4494 21873TIP3 H122193 5.989 9.837 0.387 0.5919 0.0270 -0.4703 21873TIP3 H222194 5.893 9.852 0.503 0.2622 1.5764 -0.9170 21874TIP3 OH222195 9.415 3.824 9.935 -0.5466 0.0182 -0.2679 21874TIP3 H122196 9.480 3.853 9.999 -1.2989 0.3489 0.3622 21874TIP3 H222197 9.452 3.848 9.850 1.2809 -1.9808 -0.1090 21875TIP3 OH222198 1.243 9.260 0.280 0.4087 -0.1712 0.0702 21875TIP3 H122199 1.186 9.188 0.255 1.5808 -1.0910 -0.0100 21875TIP3 H222200 1.276 9.294 0.197 -0.7334 0.9833 0.0588 21876TIP3 OH222201 5.778 2.918 11.455 -0.9169 -0.4721 -0.1623 21876TIP3 H122202 5.708 2.855 11.438 -1.4987 0.1424 -0.0735 21876TIP3 H222203 5.858 2.871 11.432 -1.4551 -0.7288 -1.6218 21877TIP3 OH222204 6.526 3.235 1.056 0.0758 0.0191 0.0980 21877TIP3 H122205 6.594 3.223 1.122 -1.1826 -1.6016 1.2003 21877TIP3 H222206 6.457 3.283 1.102 -0.1390 0.3498 -0.5585 21878TIP3 OH222207 0.972 3.111 10.966 -1.0954 0.2695 0.1181 21878TIP3 H122208 1.065 3.099 10.986 -1.2465 -0.5430 0.3588 21878TIP3 H222209 0.936 3.154 11.044 -1.1895 -0.6843 0.6249 21879TIP3 OH222210 7.209 4.347 4.121 -0.1090 -0.1178 -0.5138 21879TIP3 H122211 7.254 4.431 4.121 -0.5395 0.1249 0.6449 21879TIP3 H222212 7.155 4.349 4.042 0.9693 0.0852 -1.2634 21880TIP3 OH222213 7.433 7.713 0.034 0.4846 -0.0429 0.3367 21880TIP3 H122214 7.427 7.770 -0.043 -0.9732 0.0105 0.4616 21880TIP3 H222215 7.520 7.729 0.069 0.6254 1.0488 -0.4543 21881TIP3 OH222216 6.916 0.491 1.832 0.0687 0.7425 -0.3543 21881TIP3 H122217 6.822 0.503 1.849 0.4396 1.3704 1.5067 21881TIP3 H222218 6.929 0.396 1.839 -0.9032 0.2379 -3.7504 21882TIP3 OH222219 6.190 11.199 9.243 0.2836 -0.1830 0.2451 21882TIP3 H122220 6.120 11.251 9.282 -0.8299 -0.5335 -1.1794 21882TIP3 H222221 6.174 11.110 9.274 0.0880 -0.2596 -0.0658 21883TIP3 OH222222 4.055 6.613 10.932 0.0265 0.1243 0.6776 21883TIP3 H122223 4.059 6.622 11.028 -0.2361 -1.3034 0.8418 21883TIP3 H222224 4.118 6.678 10.900 -0.3301 1.0575 1.7844 21884TIP3 OH222225 8.216 6.940 4.345 -0.2770 0.1120 -0.1580 21884TIP3 H122226 8.253 6.966 4.261 0.6767 -1.4142 -0.2387 21884TIP3 H222227 8.269 6.865 4.374 -0.4601 0.6942 1.8890 21885TIP3 OH222228 5.020 8.593 4.643 -0.3749 0.1647 -0.5338 21885TIP3 H122229 5.066 8.648 4.707 1.6084 2.6996 -3.8075 21885TIP3 H222230 5.085 8.529 4.615 -0.9808 -0.4311 -0.6070 21886TIP3 OH222231 6.596 3.255 0.215 -0.0898 0.1208 -0.1234 21886TIP3 H122232 6.605 3.194 0.142 -0.9776 1.7399 -1.6623 21886TIP3 H222233 6.555 3.203 0.285 0.2197 -1.3104 -0.9651 21887TIP3 OH222234 3.234 6.293 1.136 0.1155 0.0276 -0.0265 21887TIP3 H122235 3.255 6.367 1.194 2.2754 0.0402 -0.7326 21887TIP3 H222236 3.143 6.272 1.157 0.7223 0.1014 3.2706 21888TIP3 OH222237 4.224 2.983 13.414 -0.2682 -0.6999 0.1757 21888TIP3 H122238 4.298 2.938 13.374 -0.6346 -0.2553 -1.0739 21888TIP3 H222239 4.161 2.993 13.342 0.2094 2.7085 0.1103 21889TIP3 OH222240 2.837 8.404 2.204 -0.0847 0.3585 -0.1752 21889TIP3 H122241 2.775 8.390 2.275 -1.5522 2.2919 -0.9946 21889TIP3 H222242 2.892 8.325 2.205 -2.0367 -1.0954 1.0738 21890TIP3 OH222243 0.482 2.307 9.264 0.9578 -0.4880 0.6600 21890TIP3 H122244 0.509 2.312 9.356 0.5414 -1.4820 0.8567 21890TIP3 H222245 0.397 2.263 9.267 0.3479 0.5993 -0.1165 21891TIP3 OH222246 10.258 5.130 10.080 0.0344 0.5540 -0.2596 21891TIP3 H122247 10.207 5.073 10.138 1.4585 -1.1996 -0.6277 21891TIP3 H222248 10.244 5.095 9.992 2.1236 -0.2675 -0.3301 21892TIP3 OH222249 1.263 6.050 1.980 -0.3900 0.2805 0.1196 21892TIP3 H122250 1.348 6.044 2.024 0.5661 -0.3031 -1.7004 21892TIP3 H222251 1.218 6.121 2.025 0.8496 0.2703 1.4688 21893TIP3 OH222252 5.079 11.336 9.675 0.4080 0.2488 -0.1319 21893TIP3 H122253 5.110 11.413 9.627 2.2334 0.1613 0.8119 21893TIP3 H222254 5.143 11.325 9.746 -0.8251 -1.0791 0.8261 21894TIP3 OH222255 2.072 1.840 13.511 -0.5952 0.6645 0.2577 21894TIP3 H122256 2.110 1.768 13.460 -0.5829 0.0040 1.1577 21894TIP3 H222257 2.139 1.909 13.510 0.2731 -0.1266 1.0516 21895TIP3 OH222258 3.821 9.113 3.297 0.8458 -0.4145 0.3744 21895TIP3 H122259 3.793 9.082 3.211 0.0247 -0.7062 0.7368 21895TIP3 H222260 3.916 9.122 3.289 0.7620 -0.2636 -0.6121 21896TIP3 OH222261 6.699 7.202 2.114 0.1072 0.0815 -0.5429 21896TIP3 H122262 6.636 7.273 2.126 -1.4396 -0.9765 -2.0594 21896TIP3 H222263 6.679 7.140 2.184 2.1800 1.5247 1.4800 21897TIP3 OH222264 7.139 10.365 11.293 -1.1354 0.1639 0.2618 21897TIP3 H122265 7.147 10.461 11.291 1.7693 0.1109 1.9880 21897TIP3 H222266 7.125 10.345 11.386 0.4313 -1.1055 0.2708 21898TIP3 OH222267 10.132 6.985 2.889 -0.0435 -0.1902 0.1384 21898TIP3 H122268 10.104 6.925 2.820 0.5125 1.9489 -2.1183 21898TIP3 H222269 10.052 7.007 2.936 -0.5756 -1.1445 -0.3052 21899TIP3 OH222270 9.601 2.250 12.622 0.6077 -0.1305 -0.2904 21899TIP3 H122271 9.668 2.186 12.598 -0.4573 -1.7283 0.7771 21899TIP3 H222272 9.648 2.333 12.625 2.6306 -1.2117 0.6716 21900TIP3 OH222273 5.394 0.730 1.258 0.1536 -0.5732 0.0457 21900TIP3 H122274 5.405 0.673 1.182 0.3758 -0.9358 0.3484 21900TIP3 H222275 5.346 0.677 1.321 0.0908 -0.3190 0.2127 21901TIP3 OH222276 3.511 5.440 11.983 0.4625 0.4202 -0.2974 21901TIP3 H122277 3.442 5.376 11.963 0.2724 0.8621 -1.1256 21901TIP3 H222278 3.577 5.425 11.916 0.6260 0.7790 -0.2186 21902TIP3 OH222279 10.679 10.138 1.980 0.6079 -1.1326 -0.0528 21902TIP3 H122280 10.712 10.215 1.934 1.7642 -1.2342 0.5828 21902TIP3 H222281 10.636 10.086 1.911 -1.7428 0.8323 -0.2397 21903TIP3 OH222282 5.079 7.131 3.762 0.0395 0.5532 -0.2562 21903TIP3 H122283 5.012 7.179 3.811 -1.1345 -1.0347 -0.2294 21903TIP3 H222284 5.134 7.091 3.830 -1.8715 -2.0434 -0.1006 21904TIP3 OH222285 9.500 9.439 10.199 -0.4472 -0.2453 0.6377 21904TIP3 H122286 9.573 9.458 10.141 -1.2242 -0.9631 -0.6284 21904TIP3 H222287 9.475 9.349 10.178 0.4726 -1.2426 3.4867 21905TIP3 OH222288 4.279 6.025 11.773 -0.1331 -0.1098 0.3505 21905TIP3 H122289 4.294 6.113 11.738 0.7285 -0.0265 0.8992 21905TIP3 H222290 4.366 5.992 11.793 -0.5030 -0.7876 0.8947 21906TIP3 OH222291 7.791 6.737 5.387 -0.0027 0.2522 -0.1629 21906TIP3 H122292 7.846 6.813 5.367 3.0524 -1.1568 2.1441 21906TIP3 H222293 7.844 6.662 5.362 -0.5823 -1.2186 2.6779 21907TIP3 OH222294 2.080 11.336 10.765 -0.0506 0.3406 0.3586 21907TIP3 H122295 2.038 11.266 10.814 -0.8782 -0.4288 -1.3431 21907TIP3 H222296 2.021 11.410 10.773 0.5497 0.7062 1.6974 21908TIP3 OH222297 3.480 8.060 9.245 0.1452 -0.4106 0.2306 21908TIP3 H122298 3.469 8.125 9.175 -1.3386 0.6119 1.3617 21908TIP3 H222299 3.461 7.976 9.202 0.9908 -0.0038 -0.9874 21909TIP3 OH222300 6.559 7.432 2.209 0.4545 -0.0016 -0.0697 21909TIP3 H122301 6.536 7.439 2.117 -0.9832 0.0302 0.2615 21909TIP3 H222302 6.645 7.475 2.216 -0.0809 1.3280 -1.1448 21910TIP3 OH222303 3.441 9.043 0.270 0.4102 -0.2606 -0.0385 21910TIP3 H122304 3.455 9.010 0.360 -0.1829 0.5255 0.3506 21910TIP3 H222305 3.374 9.110 0.280 0.9190 0.3925 -0.9683 21911TIP3 OH222306 10.939 1.073 11.726 -0.0373 0.0721 0.2787 21911TIP3 H122307 10.929 0.997 11.784 1.9722 -0.1398 0.4004 21911TIP3 H222308 10.849 1.095 11.700 -1.0216 0.0060 3.2304 21912TIP3 OH222309 2.358 11.001 13.520 -0.2951 0.4207 0.3086 21912TIP3 H122310 2.349 10.934 13.588 0.9861 1.3294 1.4142 21912TIP3 H222311 2.432 10.971 13.467 -0.1686 0.6024 0.3824 21913TIP3 OH222312 8.436 7.676 9.432 -0.2901 -0.4400 0.3878 21913TIP3 H122313 8.452 7.582 9.438 -0.1643 -0.3601 1.7434 21913TIP3 H222314 8.518 7.712 9.399 0.4741 -0.5981 2.0346 21914TIP3 OH222315 8.710 0.252 1.007 -0.6030 -0.1086 -0.5351 21914TIP3 H122316 8.626 0.243 0.963 -0.2234 0.7858 -1.5014 21914TIP3 H222317 8.758 0.317 0.954 0.2392 0.2942 0.6648 21915TIP3 OH222318 6.753 2.774 2.967 0.1374 -0.0010 -0.2216 21915TIP3 H122319 6.823 2.838 2.955 1.9997 -1.9755 -0.7737 21915TIP3 H222320 6.790 2.712 3.031 -1.9029 -0.1205 0.9209 21916TIP3 OH222321 8.977 10.523 0.321 0.2737 -0.2707 0.3390 21916TIP3 H122322 8.911 10.479 0.375 0.3526 -1.7961 -0.7429 21916TIP3 H222323 9.060 10.502 0.364 0.1474 0.8915 1.1899 21917TIP3 OH222324 10.991 4.073 2.639 0.0557 -0.2937 0.7317 21917TIP3 H122325 11.025 3.998 2.590 0.5653 1.3179 -1.5681 21917TIP3 H222326 10.897 4.072 2.621 -0.2506 -1.3634 2.2143 21918TIP3 OH222327 9.210 11.069 9.364 0.4160 -0.4124 -0.2260 21918TIP3 H122328 9.151 11.071 9.439 0.3682 -1.0771 -0.2371 21918TIP3 H222329 9.267 11.145 9.375 1.9414 -1.7665 1.7321 21919TIP3 OH222330 4.113 2.117 11.992 0.4090 0.1680 0.7029 21919TIP3 H122331 4.056 2.190 12.016 -0.8892 -0.5446 -0.0499 21919TIP3 H222332 4.133 2.131 11.899 -1.0046 -1.1075 0.1566 21920TIP3 OH222333 8.510 0.985 0.350 -0.1005 -0.0720 -0.0720 21920TIP3 H122334 8.470 1.061 0.394 -0.2905 -0.1684 -0.0745 21920TIP3 H222335 8.439 0.949 0.297 0.3763 0.6032 -1.2086 21921TIP3 OH222336 9.666 5.764 1.218 -0.5780 0.5864 0.1842 21921TIP3 H122337 9.611 5.769 1.140 0.9142 -2.4596 -1.2206 21921TIP3 H222338 9.748 5.805 1.193 -0.5637 0.8457 0.6387 21922TIP3 OH222339 0.990 10.612 11.072 -0.3790 0.0985 0.0468 21922TIP3 H122340 0.968 10.704 11.053 0.0809 -0.0289 -1.1933 21922TIP3 H222341 1.055 10.589 11.006 0.7485 -0.6328 1.3734 21923TIP3 OH222342 0.130 9.382 0.242 -0.1491 0.2957 0.5051 21923TIP3 H122343 0.075 9.319 0.288 -2.2845 0.7747 -1.2325 21923TIP3 H222344 0.112 9.466 0.284 1.0668 0.1390 1.4132 21924TIP3 OH222345 3.690 9.995 2.233 -0.0790 0.1215 0.7874 21924TIP3 H122346 3.704 9.975 2.325 2.2329 -0.6037 0.3548 21924TIP3 H222347 3.739 10.076 2.218 2.1978 -1.3838 -0.3961 21925TIP3 OH222348 0.569 3.123 10.410 0.3245 -0.1872 -0.0692 21925TIP3 H122349 0.528 3.174 10.480 0.9191 0.8098 -0.4230 21925TIP3 H222350 0.531 3.158 10.330 1.6376 0.5681 -0.3864 21926TIP3 OH222351 2.284 7.036 2.185 0.0184 0.6516 0.6771 21926TIP3 H122352 2.313 7.049 2.095 -0.8409 -0.1101 0.2740 21926TIP3 H222353 2.197 6.997 2.177 0.1646 0.0325 1.8314 21927TIP3 OH222354 7.163 3.682 12.713 0.1413 0.2528 -0.3640 21927TIP3 H122355 7.238 3.624 12.698 -0.7101 -0.8186 -0.6438 21927TIP3 H222356 7.166 3.744 12.640 -0.6010 -1.2983 -1.7876 21928TIP3 OH222357 1.146 2.356 10.938 -0.1202 -0.1371 0.3843 21928TIP3 H122358 1.167 2.445 10.909 0.6365 -0.7336 -0.9963 21928TIP3 H222359 1.121 2.366 11.030 -0.3485 1.5360 0.1717 21929TIP3 OH222360 0.720 2.191 12.701 0.0208 0.1625 0.4261 21929TIP3 H122361 0.813 2.181 12.684 0.2010 -1.1230 1.9072 21929TIP3 H222362 0.714 2.263 12.764 0.0302 0.1562 0.4342 21930TIP3 OH222363 8.189 3.114 0.592 -0.5464 0.0625 0.3518 21930TIP3 H122364 8.162 3.139 0.504 -1.1961 1.3954 0.8955 21930TIP3 H222365 8.282 3.139 0.597 -0.5545 0.1383 0.1009 21931TIP3 OH222366 10.841 3.076 2.060 0.0431 -0.2561 -0.1431 21931TIP3 H122367 10.898 3.001 2.077 0.4480 -0.6065 -2.6579 21931TIP3 H222368 10.882 3.148 2.109 1.0199 -1.1326 0.3652 21932TIP3 OH222369 5.148 5.503 1.946 0.0089 -0.2821 -0.1348 21932TIP3 H122370 5.164 5.412 1.921 2.0115 0.3326 -1.3079 21932TIP3 H222371 5.166 5.553 1.866 -0.2213 1.2137 0.7093 21933TIP3 OH222372 10.819 5.192 1.238 0.0779 0.4545 -0.3086 21933TIP3 H122373 10.786 5.103 1.253 -3.5956 1.4903 -1.1927 21933TIP3 H222374 10.875 5.185 1.161 1.3202 -1.2982 0.6787 21934TIP3 OH222375 8.196 8.849 12.887 0.0131 0.7995 -0.0308 21934TIP3 H122376 8.245 8.791 12.829 -0.4833 -0.6655 0.9605 21934TIP3 H222377 8.131 8.890 12.830 1.5294 1.8341 -1.1125 21935TIP3 OH222378 4.836 6.751 10.444 -0.4012 -0.1644 -0.3414 21935TIP3 H122379 4.789 6.678 10.484 0.5861 -0.4641 0.3079 21935TIP3 H222380 4.902 6.710 10.388 2.3194 0.0206 2.4110 21936TIP3 OH222381 11.516 4.293 13.387 0.5974 0.3463 0.0316 21936TIP3 H122382 11.593 4.246 13.421 -0.5415 -2.0881 -0.5143 21936TIP3 H222383 11.550 4.344 13.314 1.8310 -0.0737 0.2783 21937TIP3 OH222384 0.771 5.189 0.869 0.3874 0.7297 -0.4779 21937TIP3 H122385 0.733 5.204 0.783 0.2282 0.1676 -0.5114 21937TIP3 H222386 0.714 5.237 0.929 0.0418 0.4914 -0.6083 21938TIP3 OH222387 2.882 4.133 3.430 0.3592 0.1781 0.3098 21938TIP3 H122388 2.836 4.060 3.388 0.1501 0.7375 -0.4718 21938TIP3 H222389 2.971 4.101 3.444 0.3066 -0.1857 -0.1527 21939TIP3 OH222390 10.221 6.102 4.180 0.5087 -0.5437 0.0762 21939TIP3 H122391 10.296 6.136 4.132 0.9970 0.4438 1.4859 21939TIP3 H222392 10.145 6.145 4.140 1.0989 2.4212 1.8285 21940TIP3 OH222393 10.290 9.473 10.303 -0.5913 -0.2727 -0.3446 21940TIP3 H122394 10.325 9.397 10.256 -2.0500 -0.6201 -0.8997 21940TIP3 H222395 10.196 9.470 10.288 -1.0235 0.0611 1.9619 21941TIP3 OH222396 1.242 1.915 12.554 0.7439 -0.0457 -0.7617 21941TIP3 H122397 1.161 1.947 12.592 -1.7859 -3.1806 -2.9343 21941TIP3 H222398 1.283 1.863 12.623 -0.7193 -0.9099 -0.5163 21942TIP3 OH222399 5.011 2.576 12.685 0.0924 0.3128 -0.7736 21942TIP3 H122400 5.079 2.573 12.753 -0.1902 -1.2913 -0.5292 21942TIP3 H222401 5.054 2.539 12.607 -0.2920 -0.0361 -0.8192 21943TIP3 OH222402 0.152 6.007 4.255 0.0103 -0.5059 0.4021 21943TIP3 H122403 0.076 6.027 4.309 -0.7331 -0.4287 -0.6323 21943TIP3 H222404 0.196 5.936 4.301 -0.0424 0.1996 1.5953 21944TIP3 OH222405 5.076 3.463 4.045 -0.7303 -0.3642 -0.7532 21944TIP3 H122406 4.998 3.518 4.048 -0.3469 0.2080 -1.1373 21944TIP3 H222407 5.139 3.513 3.993 0.8020 0.3876 1.6667 21945TIP3 OH222408 0.460 7.685 12.031 0.1068 -0.2771 0.4812 21945TIP3 H122409 0.382 7.630 12.035 0.1814 -0.3387 1.2941 21945TIP3 H222410 0.438 7.763 12.082 0.3684 -0.0307 0.2219 21946TIP3 OH222411 0.068 2.241 2.166 -0.5322 -0.6493 -0.4021 21946TIP3 H122412 -0.003 2.282 2.117 -0.1844 -1.1550 -1.3434 21946TIP3 H222413 0.142 2.239 2.105 0.1204 -0.6669 0.3656 21947TIP3 OH222414 8.764 2.222 11.240 -0.3363 0.2007 0.3004 21947TIP3 H122415 8.790 2.130 11.241 -0.6283 0.1128 0.0002 21947TIP3 H222416 8.835 2.266 11.194 -0.0723 0.1635 0.6739 21948TIP3 OH222417 1.510 5.214 11.887 -0.5898 -0.0444 0.0449 21948TIP3 H122418 1.578 5.264 11.932 1.6526 -2.4602 -0.4521 21948TIP3 H222419 1.458 5.175 11.957 -0.4072 0.4103 0.4412 21949TIP3 OH222420 10.160 2.486 3.293 -0.2888 0.1463 0.3282 21949TIP3 H122421 10.080 2.538 3.288 -0.9090 -0.7129 0.8657 21949TIP3 H222422 10.160 2.452 3.383 0.4654 -0.1911 0.2040 21950TIP3 OH222423 8.285 7.582 1.245 -0.4341 0.0329 -0.3727 21950TIP3 H122424 8.369 7.560 1.204 -0.0903 -1.9963 1.2658 21950TIP3 H222425 8.309 7.615 1.331 -1.2852 1.0148 -0.4940 21951TIP3 OH222426 9.672 10.219 11.344 -0.2210 0.4021 0.4395 21951TIP3 H122427 9.730 10.198 11.417 -0.3048 -0.0816 0.3709 21951TIP3 H222428 9.719 10.288 11.295 1.9971 -2.2853 -1.5718 21952TIP3 OH222429 8.613 4.088 8.977 -0.1494 0.5063 -0.0594 21952TIP3 H122430 8.694 4.038 8.991 0.2244 1.5277 1.7567 21952TIP3 H222431 8.547 4.042 9.028 0.0814 1.5006 1.2011 21953TIP3 OH222432 7.734 10.404 3.380 0.4936 -0.2694 0.2668 21953TIP3 H122433 7.795 10.432 3.312 0.4638 -1.4228 -0.2598 21953TIP3 H222434 7.781 10.338 3.430 -0.2017 -0.9657 0.0328 21954TIP3 OH222435 0.327 1.892 1.231 -0.3566 0.2219 0.2430 21954TIP3 H122436 0.378 1.905 1.310 -0.0434 -0.3153 0.1369 21954TIP3 H222437 0.335 1.974 1.182 -0.9621 0.7417 0.9877 21955TIP3 OH222438 9.346 6.301 11.415 -0.5493 -0.7406 -0.1960 21955TIP3 H122439 9.313 6.215 11.392 1.0150 -1.4019 -0.1121 21955TIP3 H222440 9.436 6.303 11.380 -0.4679 0.7607 0.0044 21956TIP3 OH222441 6.437 6.956 0.802 -0.3947 -0.2036 -0.0808 21956TIP3 H122442 6.479 6.886 0.752 0.0226 1.1129 -1.6793 21956TIP3 H222443 6.345 6.930 0.806 0.1665 -2.1520 1.7709 21957TIP3 OH222444 7.422 1.379 3.990 0.0315 0.1110 0.5026 21957TIP3 H122445 7.508 1.348 4.020 0.4871 0.6363 -0.2307 21957TIP3 H222446 7.386 1.426 4.066 0.0754 -0.7186 1.0492 21958TIP3 OH222447 1.808 7.345 3.019 0.0469 -0.0141 -0.1638 21958TIP3 H122448 1.724 7.311 2.989 0.3970 -0.5451 -0.5541 21958TIP3 H222449 1.813 7.318 3.111 0.5741 -1.5345 -0.6246 21959TIP3 OH222450 6.400 1.677 2.888 0.1920 0.0208 0.3440 21959TIP3 H122451 6.475 1.626 2.917 -0.3129 -2.4623 -2.2746 21959TIP3 H222452 6.325 1.619 2.902 -0.3934 -0.2115 -2.9337 21960TIP3 OH222453 1.241 4.246 13.466 -0.4955 0.4672 0.3508 21960TIP3 H122454 1.259 4.209 13.552 1.3754 1.5135 0.4696 21960TIP3 H222455 1.318 4.222 13.413 -1.6893 -0.3257 -1.1181 21961TIP3 OH222456 8.888 5.454 9.487 0.1033 1.0655 0.0311 21961TIP3 H122457 8.800 5.415 9.488 0.7235 -0.6269 -2.2391 21961TIP3 H222458 8.884 5.519 9.416 0.4501 1.5996 0.4974 21962TIP3 OH222459 9.673 3.169 12.821 -0.0688 -0.0430 0.8985 21962TIP3 H122460 9.717 3.182 12.905 -0.7093 2.1546 0.9617 21962TIP3 H222461 9.714 3.233 12.763 -2.1275 1.1008 0.5918 21963TIP3 OH222462 8.097 5.273 11.543 0.2853 -0.0852 -0.6109 21963TIP3 H122463 8.033 5.268 11.614 -0.2206 -1.2633 -1.1265 21963TIP3 H222464 8.051 5.239 11.467 1.7508 -1.7652 -0.8109 21964TIP3 OH222465 1.671 5.400 1.068 0.5581 0.3095 0.0549 21964TIP3 H122466 1.648 5.340 1.138 0.0859 0.0276 -0.3333 21964TIP3 H222467 1.746 5.449 1.101 0.9782 -0.5313 0.3499 21965TIP3 OH222468 3.936 10.453 11.389 0.0805 0.3772 -0.0181 21965TIP3 H122469 3.857 10.458 11.444 -0.5600 0.6328 -0.9369 21965TIP3 H222470 3.926 10.525 11.327 0.9654 0.3064 -0.2507 21966TIP3 OH222471 3.214 11.368 1.541 -0.1186 0.5463 -0.6970 21966TIP3 H122472 3.277 11.419 1.592 1.1467 -0.8701 -0.7750 21966TIP3 H222473 3.263 11.342 1.462 0.2110 -2.8939 0.4711 21967TIP3 OH222474 1.691 7.342 0.421 -0.0384 0.1891 -0.3898 21967TIP3 H122475 1.665 7.412 0.480 0.0107 -1.3278 1.5322 21967TIP3 H222476 1.613 7.325 0.368 -0.2330 1.2630 -0.4692 21968TIP3 OH222477 10.278 1.172 11.888 0.1565 0.1264 -0.5222 21968TIP3 H122478 10.304 1.202 11.976 -0.9867 -0.4027 0.0200 21968TIP3 H222479 10.359 1.143 11.848 0.6790 0.2324 0.4272 21969TIP3 OH222480 9.290 5.823 9.960 -0.2965 0.0014 0.1776 21969TIP3 H122481 9.328 5.768 10.028 0.0566 0.1562 0.1100 21969TIP3 H222482 9.364 5.876 9.929 -0.8696 1.3950 1.0873 21970TIP3 OH222483 9.977 6.256 4.118 0.3109 0.2948 0.3813 21970TIP3 H122484 9.904 6.251 4.056 -0.8762 -2.3204 1.7796 21970TIP3 H222485 9.936 6.279 4.201 1.5660 1.7081 0.6493 21971TIP3 OH222486 9.837 7.211 3.949 0.5820 0.0693 -0.1166 21971TIP3 H122487 9.866 7.290 3.903 1.5514 0.9257 1.8311 21971TIP3 H222488 9.905 7.196 4.016 -0.4550 -1.4214 0.6615 21972TIP3 OH222489 7.506 8.003 8.768 -0.1694 -0.0533 -0.1345 21972TIP3 H122490 7.475 8.083 8.726 -1.1148 -0.5316 -0.3610 21972TIP3 H222491 7.572 7.968 8.708 -0.8928 -0.2747 -0.8206 21973TIP3 OH222492 0.166 8.075 12.062 -0.0837 -0.3237 -0.2182 21973TIP3 H122493 0.174 8.170 12.067 0.6272 -0.4107 0.5759 21973TIP3 H222494 0.077 8.060 12.030 0.1186 0.6123 -1.2934 21974TIP3 OH222495 3.013 1.937 4.032 -0.6109 -0.1232 0.4804 21974TIP3 H122496 2.925 1.960 4.002 -1.0630 -0.5461 1.4582 21974TIP3 H222497 3.064 2.018 4.021 -1.2630 0.2914 0.4582 21975TIP3 OH222498 8.446 6.022 9.351 0.4055 -0.4717 -0.2200 21975TIP3 H122499 8.376 6.061 9.405 -0.0489 -1.0711 -0.3658 21975TIP3 H222500 8.402 5.954 9.301 1.1687 -1.0840 -0.0733 21976TIP3 OH222501 6.722 9.208 3.445 0.5561 0.1706 0.0421 21976TIP3 H122502 6.762 9.230 3.529 0.0027 1.4834 -0.0252 21976TIP3 H222503 6.710 9.292 3.401 -0.2677 -0.3951 -0.8496 21977TIP3 OH222504 3.879 8.341 2.521 0.1596 0.2260 0.9817 21977TIP3 H122505 3.836 8.279 2.462 0.6333 0.7063 0.1020 21977TIP3 H222506 3.883 8.423 2.471 0.7393 0.5940 1.6090 21978TIP3 OH222507 7.921 7.094 0.097 -0.6304 -0.2092 0.2019 21978TIP3 H122508 7.966 7.023 0.143 0.6378 0.2535 -0.2706 21978TIP3 H222509 7.838 7.056 0.069 0.2566 -1.6819 -0.5375 21979TIP3 OH222510 10.438 6.030 0.822 -0.0447 0.0345 -0.1542 21979TIP3 H122511 10.408 5.994 0.738 -1.0848 -0.2101 0.3119 21979TIP3 H222512 10.530 6.051 0.807 0.2780 -1.6904 -0.8185 21980TIP3 OH222513 7.265 5.123 11.624 0.2168 0.5058 -0.4535 21980TIP3 H122514 7.294 5.099 11.712 1.9875 -1.5360 -1.5094 21980TIP3 H222515 7.205 5.197 11.638 1.3963 1.0648 2.3388 21981TIP3 OH222516 3.938 9.413 0.924 0.0669 0.2920 0.3733 21981TIP3 H122517 4.014 9.446 0.973 -0.0221 1.3121 -0.1519 21981TIP3 H222518 3.924 9.478 0.855 -1.5344 0.3315 0.6940 21982TIP3 OH222519 7.026 9.581 4.393 -0.4770 0.1415 0.4113 21982TIP3 H122520 6.935 9.585 4.363 -0.7133 0.9882 1.2301 21982TIP3 H222521 7.027 9.510 4.458 -0.4925 -0.0304 0.2258 21983TIP3 OH222522 6.207 10.329 4.160 -0.2138 0.4113 0.2407 21983TIP3 H122523 6.163 10.379 4.228 -0.9944 -0.0749 0.1031 21983TIP3 H222524 6.150 10.339 4.083 -0.5857 -0.9845 0.3114 21984TIP3 OH222525 1.486 7.659 12.270 -0.4952 -0.0559 0.0751 21984TIP3 H122526 1.498 7.594 12.200 -1.3845 0.4444 -0.5602 21984TIP3 H222527 1.440 7.610 12.338 -0.0985 -0.4059 0.1001 21985TIP3 OH222528 9.002 0.283 4.398 -0.3554 -0.3297 -0.6054 21985TIP3 H122529 9.094 0.272 4.422 0.2437 -1.2647 -3.0758 21985TIP3 H222530 8.985 0.376 4.411 0.8013 -0.2225 0.2713 21986TIP3 OH222531 2.042 11.218 0.586 -0.1110 0.1465 0.1340 21986TIP3 H122532 1.972 11.160 0.617 0.2384 -0.6965 -0.6204 21986TIP3 H222533 2.123 11.170 0.604 0.1786 0.3260 -0.6391 21987TIP3 OH222534 6.344 3.265 3.163 -0.2142 -0.1473 0.2474 21987TIP3 H122535 6.377 3.175 3.158 -1.6701 -0.6955 0.0271 21987TIP3 H222536 6.249 3.255 3.159 -0.3829 1.4228 0.0876 21988TIP3 OH222537 5.894 4.620 2.265 -0.4285 0.0528 -0.0335 21988TIP3 H122538 5.912 4.530 2.294 -0.3106 -0.0443 -0.3925 21988TIP3 H222539 5.923 4.675 2.337 -1.3845 -0.2417 0.5836 21989TIP3 OH222540 7.542 8.144 0.987 0.4385 -0.4008 0.0969 21989TIP3 H122541 7.475 8.096 1.035 1.2239 0.1664 1.8129 21989TIP3 H222542 7.594 8.188 1.054 3.0366 -1.4367 -1.1088 21990TIP3 OH222543 6.513 5.176 2.628 -0.1391 -0.2208 0.0502 21990TIP3 H122544 6.498 5.239 2.558 1.1191 -0.9415 -0.9129 21990TIP3 H222545 6.593 5.130 2.603 0.8160 0.0169 2.3584 21991TIP3 OH222546 6.711 5.834 4.304 0.5032 -0.3307 -0.1354 21991TIP3 H122547 6.716 5.842 4.209 0.0907 1.2122 -0.0567 21991TIP3 H222548 6.627 5.792 4.321 0.7156 -0.8949 -0.4515 21992TIP3 OH222549 8.665 9.961 1.725 -0.3327 -0.1015 -0.0928 21992TIP3 H122550 8.713 9.981 1.644 -0.2065 -0.5385 -0.1331 21992TIP3 H222551 8.593 9.905 1.697 1.6209 -3.1593 0.4295 21993TIP3 OH222552 2.091 1.077 0.808 -0.2985 -0.6633 -0.0945 21993TIP3 H122553 2.070 0.993 0.766 -0.3187 -0.7376 0.0626 21993TIP3 H222554 2.131 1.052 0.892 1.0239 -0.5284 -0.6674 21994TIP3 OH222555 11.246 1.006 3.843 0.2199 -0.3392 0.3818 21994TIP3 H122556 11.318 1.068 3.828 -1.7994 2.0621 -0.1398 21994TIP3 H222557 11.245 0.992 3.937 1.5826 -0.7717 0.3620 21995TIP3 OH222558 1.199 7.873 0.750 -0.3320 -0.5724 0.4808 21995TIP3 H122559 1.231 7.851 0.838 0.0912 1.0566 0.7664 21995TIP3 H222560 1.276 7.864 0.694 -0.5388 -1.3447 0.3060 21996TIP3 OH222561 9.010 2.992 11.121 0.1736 -0.3849 0.2947 21996TIP3 H122562 9.064 3.056 11.073 0.2346 -1.2402 -0.8246 21996TIP3 H222563 8.988 3.036 11.203 2.2027 0.1653 0.5941 21997TIP3 OH222564 2.713 1.186 12.642 -0.1471 0.0101 0.2958 21997TIP3 H122565 2.668 1.150 12.566 -0.3667 2.3591 -0.7686 21997TIP3 H222566 2.684 1.277 12.647 3.0088 1.1287 0.7113 21998TIP3 OH222567 0.580 1.229 8.706 0.2988 0.3226 0.2939 21998TIP3 H122568 0.633 1.222 8.626 -0.2375 1.8072 -0.2275 21998TIP3 H222569 0.578 1.140 8.741 -0.4637 -0.6398 -2.0066 21999TIP3 OH222570 9.258 9.018 13.543 0.9363 -0.2594 0.0507 21999TIP3 H122571 9.190 8.977 13.596 1.1423 -0.6328 0.0305 21999TIP3 H222572 9.281 9.098 13.590 1.1234 -0.5898 0.5356 22000TIP3 OH222573 9.192 11.623 1.016 0.0093 0.3488 0.7901 22000TIP3 H122574 9.100 11.626 1.042 -0.3403 0.6810 -0.4256 22000TIP3 H222575 9.191 11.584 0.929 1.3353 -2.6858 2.0149 22001TIP3 OH222576 8.566 5.102 0.037 0.5271 -0.1085 -0.4057 22001TIP3 H122577 8.547 5.181 -0.014 0.3372 -0.0711 -0.2808 22001TIP3 H222578 8.499 5.102 0.106 0.7497 -0.1841 -0.1890 22002TIP3 OH222579 8.479 3.119 13.342 -0.1639 0.3230 0.3578 22002TIP3 H122580 8.415 3.091 13.277 -0.3808 0.1970 0.6249 22002TIP3 H222581 8.546 3.166 13.291 -0.9060 1.2182 0.1766 22003TIP3 OH222582 2.765 6.317 10.520 0.0934 -0.5669 0.2512 22003TIP3 H122583 2.809 6.232 10.528 1.5448 0.3467 3.6826 22003TIP3 H222584 2.673 6.294 10.510 0.5467 -2.5566 0.1213 22004TIP3 OH222585 10.473 3.217 13.297 0.2068 0.7308 -0.1863 22004TIP3 H122586 10.409 3.164 13.346 0.1659 0.3216 -0.6703 22004TIP3 H222587 10.511 3.275 13.362 -0.0794 0.4151 0.2678 22005TIP3 OH222588 0.276 2.589 11.485 -0.1562 0.1399 0.1293 22005TIP3 H122589 0.229 2.634 11.554 0.9066 -0.1451 1.0604 22005TIP3 H222590 0.240 2.625 11.404 -0.3381 1.5966 0.8319 22006TIP3 OH222591 5.363 6.883 5.032 0.5771 0.2298 0.0173 22006TIP3 H122592 5.447 6.928 5.040 0.3003 0.5863 1.1587 22006TIP3 H222593 5.306 6.929 5.094 -0.3987 -0.1386 -0.5933 22007TIP3 OH222594 7.949 8.267 1.040 0.5522 -0.3364 -0.2200 22007TIP3 H122595 7.995 8.251 1.123 -0.0930 -0.9761 0.0233 22007TIP3 H222596 8.006 8.328 0.992 0.6404 0.5357 0.9481 22008TIP3 OH222597 11.393 3.006 11.096 -0.3564 0.5677 -0.4801 22008TIP3 H122598 11.398 3.098 11.070 1.3935 0.6011 -0.1703 22008TIP3 H222599 11.444 3.001 11.177 -1.7422 -0.4094 0.3686 22009TIP3 OH222600 11.293 9.920 1.506 0.1761 -0.5558 -0.0459 22009TIP3 H122601 11.348 9.846 1.533 1.0639 0.0086 -0.2511 22009TIP3 H222602 11.345 9.998 1.530 -0.5568 -0.0081 -0.2142 22010TIP3 OH222603 9.703 5.861 3.402 -0.5683 0.0690 -0.0755 22010TIP3 H122604 9.781 5.870 3.458 0.5888 0.5969 -1.6985 22010TIP3 H222605 9.703 5.769 3.376 0.0205 0.2530 -0.7530 22011TIP3 OH222606 11.318 9.297 13.395 0.2575 -0.0195 -0.0800 22011TIP3 H122607 11.238 9.258 13.360 0.0888 0.9205 -0.7518 22011TIP3 H222608 11.297 9.316 13.487 -0.4501 0.6455 -0.3750 22012TIP3 OH222609 10.203 8.535 9.146 0.3347 -0.0310 0.1155 22012TIP3 H122610 10.213 8.548 9.052 -0.8520 -0.5526 -0.0946 22012TIP3 H222611 10.234 8.445 9.161 2.0811 0.5872 0.5090 22013TIP3 OH222612 5.769 1.463 2.133 -0.1875 -0.0178 0.0429 22013TIP3 H122613 5.857 1.500 2.126 0.5767 -1.7153 0.0645 22013TIP3 H222614 5.738 1.492 2.219 0.2910 0.7105 -0.0218 22014TIP3 OH222615 7.285 11.383 13.329 0.5278 -0.8167 0.0617 22014TIP3 H122616 7.338 11.306 13.307 -0.1218 -0.9753 -1.0112 22014TIP3 H222617 7.195 11.352 13.327 0.3136 -0.2405 0.5687 22015TIP3 OH222618 6.865 7.946 0.236 0.5342 0.4010 -1.0533 22015TIP3 H122619 6.892 8.020 0.290 -3.0539 0.5059 0.9517 22015TIP3 H222620 6.886 7.869 0.289 -1.2593 0.3956 -0.2979 22016TIP3 OH222621 3.991 7.873 3.012 0.0138 -0.3376 0.1341 22016TIP3 H122622 4.047 7.829 3.076 -0.3430 -2.2802 -0.8020 22016TIP3 H222623 3.913 7.898 3.061 0.7744 0.4182 0.9748 22017TIP3 OH222624 10.439 10.904 12.044 -0.8076 0.0569 0.7622 22017TIP3 H122625 10.441 10.814 12.013 -1.6587 -0.1232 1.1998 22017TIP3 H222626 10.367 10.907 12.107 -0.3103 0.8539 1.3340 22018TIP3 OH222627 6.292 0.961 0.514 0.3348 0.9769 0.2482 22018TIP3 H122628 6.369 0.935 0.464 0.4744 1.4272 0.2236 22018TIP3 H222629 6.324 1.029 0.573 -0.0645 1.2300 0.1743 22019TIP3 OH222630 4.167 2.465 12.991 -0.2179 0.3871 -0.0222 22019TIP3 H122631 4.253 2.502 12.972 1.1163 -1.3591 2.0595 22019TIP3 H222632 4.146 2.410 12.916 1.3779 -0.5782 0.2056 22020TIP3 OH222633 1.762 7.914 10.082 -0.0336 -0.8593 0.2817 22020TIP3 H122634 1.811 7.955 10.154 -0.3716 0.9826 -0.4794 22020TIP3 H222635 1.670 7.935 10.101 -0.0316 0.9167 -1.3778 22021TIP3 OH222636 10.357 10.899 3.190 0.1170 0.3772 0.6345 22021TIP3 H122637 10.308 10.818 3.174 0.9462 -0.7075 3.0477 22021TIP3 H222638 10.405 10.914 3.109 -0.2139 -1.4712 0.0480 22022TIP3 OH222639 9.380 4.711 13.372 0.6575 -0.1340 0.6159 22022TIP3 H122640 9.370 4.677 13.460 1.7056 -2.3149 -0.0283 22022TIP3 H222641 9.469 4.687 13.347 0.3132 0.2428 -1.1049 22023TIP3 OH222642 10.156 4.075 10.290 -0.7541 -0.5932 0.4371 22023TIP3 H122643 10.088 4.092 10.226 -0.7622 1.8412 0.9855 22023TIP3 H222644 10.177 3.982 10.280 -2.3520 -0.7979 -1.4676 22024TIP3 OH222645 6.344 5.098 2.839 0.1253 -0.0574 0.4343 22024TIP3 H122646 6.392 5.132 2.914 -0.2757 -2.7016 2.0229 22024TIP3 H222647 6.408 5.094 2.769 0.5744 2.2388 0.6560 22025TIP3 OH222648 10.367 8.046 2.124 0.1722 0.0014 -0.3058 22025TIP3 H122649 10.431 8.116 2.133 -1.2514 1.2434 0.7538 22025TIP3 H222650 10.399 7.976 2.181 1.3400 -0.0234 -0.9677 22026TIP3 OH222651 10.706 6.663 2.813 0.0407 0.5349 0.0463 22026TIP3 H122652 10.635 6.678 2.751 -0.1694 -1.2944 -0.2348 22026TIP3 H222653 10.782 6.708 2.774 -0.1981 -0.1788 -1.3268 22027TIP3 OH222654 10.245 6.501 11.527 -0.1099 0.5002 -0.2631 22027TIP3 H122655 10.231 6.463 11.613 0.3397 0.3677 -0.2442 22027TIP3 H222656 10.340 6.497 11.514 -0.2347 -0.1720 -1.0811 22028TIP3 OH222657 10.209 8.456 10.966 -0.0685 -0.4325 -0.4161 22028TIP3 H122658 10.246 8.543 10.980 1.8546 -1.0756 -1.2144 22028TIP3 H222659 10.252 8.423 10.887 -1.1670 -1.9040 -0.4600 22029TIP3 OH222660 4.891 5.047 3.624 -0.4591 -0.4873 -0.0462 22029TIP3 H122661 4.949 5.101 3.571 -0.8089 0.9547 0.9782 22029TIP3 H222662 4.891 4.961 3.581 0.0623 0.3336 -1.7553 22030TIP3 OH222663 1.230 8.643 4.839 0.1082 0.2818 0.2741 22030TIP3 H122664 1.270 8.673 4.921 -0.1955 -3.4059 1.9656 22030TIP3 H222665 1.298 8.589 4.798 -0.9237 -0.8171 -0.0568 22031TIP3 OH222666 1.016 9.744 11.010 -0.1551 -0.1993 0.1909 22031TIP3 H122667 0.954 9.773 10.942 -1.1307 -0.3169 1.0128 22031TIP3 H222668 1.067 9.822 11.030 -1.1228 0.3365 0.6391 22032TIP3 OH222669 1.319 2.617 9.790 0.4895 0.3628 -0.7319 22032TIP3 H122670 1.343 2.684 9.726 0.1002 -1.5830 -3.0738 22032TIP3 H222671 1.227 2.635 9.811 0.2751 0.3482 -1.6293 22033TIP3 OH222672 1.610 7.908 11.402 0.1127 -0.4106 -0.2724 22033TIP3 H122673 1.518 7.919 11.378 -0.0246 0.3705 0.5611 22033TIP3 H222674 1.656 7.975 11.352 -0.0888 0.7695 1.0639 22034TIP3 OH222675 2.949 3.693 3.097 -0.1384 0.1517 0.6091 22034TIP3 H122676 2.934 3.771 3.044 -1.1113 0.1925 0.9187 22034TIP3 H222677 2.901 3.624 3.052 0.6123 -0.2488 0.4075 22035TIP3 OH222678 5.083 7.776 13.234 -0.1816 0.3982 0.2305 22035TIP3 H122679 5.061 7.811 13.147 1.4445 -0.0871 -0.4116 22035TIP3 H222680 5.178 7.781 13.238 0.0562 -2.7113 0.6194 22036TIP3 OH222681 8.457 9.427 12.142 0.0427 -0.6172 -0.1240 22036TIP3 H122682 8.466 9.421 12.046 -1.0227 2.2328 -0.5005 22036TIP3 H222683 8.407 9.507 12.156 -0.7345 -1.5166 2.8293 22037TIP3 OH222684 7.160 5.572 0.624 0.4367 0.2286 0.4612 22037TIP3 H122685 7.147 5.550 0.532 -2.8734 0.4003 0.7569 22037TIP3 H222686 7.183 5.488 0.665 -1.7710 -0.6938 -0.0251 22038TIP3 OH222687 10.341 8.538 10.676 -0.1885 0.4392 -0.0183 22038TIP3 H122688 10.385 8.456 10.655 -1.4345 -0.3785 0.4148 22038TIP3 H222689 10.399 8.581 10.739 0.5383 -0.0469 -0.3433 22039TIP3 OH222690 5.846 8.397 4.228 0.4568 0.2081 0.1031 22039TIP3 H122691 5.901 8.331 4.185 -0.7474 -1.6000 1.1701 22039TIP3 H222692 5.908 8.455 4.272 1.5553 -0.9553 0.1555 22040TIP3 OH222693 7.610 6.287 11.832 -0.0811 -0.2087 0.5803 22040TIP3 H122694 7.576 6.280 11.921 -0.9689 2.0476 0.4938 22040TIP3 H222695 7.642 6.377 11.826 -0.9758 0.0257 -1.6816 22041TIP3 OH222696 6.892 8.596 5.362 0.1850 0.2806 -0.2158 22041TIP3 H122697 6.957 8.597 5.292 -1.5410 -1.2358 -1.9541 22041TIP3 H222698 6.845 8.679 5.353 0.9171 0.7501 0.1487 22042TIP3 OH222699 10.585 4.673 12.895 0.1997 0.2293 0.2014 22042TIP3 H122700 10.601 4.688 12.988 0.3535 -0.7777 0.3491 22042TIP3 H222701 10.605 4.580 12.882 0.4422 0.4221 -0.8935 22043TIP3 OH222702 0.424 6.194 10.250 0.5490 0.3929 0.6742 22043TIP3 H122703 0.401 6.175 10.159 3.0112 -3.4658 0.6170 22043TIP3 H222704 0.352 6.158 10.302 0.0416 0.8824 0.3197 22044TIP3 OH222705 6.132 8.110 9.424 0.4086 -0.7161 -0.3451 22044TIP3 H122706 6.185 8.060 9.361 -1.2237 -0.8259 -1.7031 22044TIP3 H222707 6.066 8.047 9.455 -0.1363 -0.0635 -0.1711 22045TIP3 OH222708 7.407 4.840 12.366 -0.0539 -0.2289 -0.1827 22045TIP3 H122709 7.448 4.825 12.452 -3.1517 -2.5259 1.0716 22045TIP3 H222710 7.333 4.897 12.384 0.3234 0.8412 -1.7540 22046TIP3 OH222711 4.935 7.302 4.575 0.2467 -0.0535 -0.3503 22046TIP3 H122712 4.864 7.306 4.639 -0.7800 1.5499 -1.5075 22046TIP3 H222713 5.015 7.299 4.627 -0.5883 0.4063 1.0037 22047TIP3 OH222714 7.055 3.338 0.342 -0.4365 -0.3044 0.2119 22047TIP3 H122715 7.086 3.331 0.252 -0.7581 1.5437 -0.0890 22047TIP3 H222716 7.048 3.248 0.373 -3.8108 -1.3055 -2.8012 22048TIP3 OH222717 7.195 9.561 5.327 0.0514 -0.7736 -0.5920 22048TIP3 H122718 7.186 9.474 5.367 0.1688 0.0011 1.2074 22048TIP3 H222719 7.275 9.555 5.275 1.5789 -1.0386 1.6296 22049TIP3 OH222720 8.151 4.557 12.997 -0.3428 0.5237 0.0195 22049TIP3 H122721 8.097 4.529 13.071 -0.7110 1.3055 0.0545 22049TIP3 H222722 8.238 4.572 13.035 -0.0068 -0.9866 -0.0832 22050TIP3 OH222723 11.400 9.679 3.815 -0.1663 -0.6313 -0.6253 22050TIP3 H122724 11.395 9.752 3.877 -2.5798 -1.3840 0.1473 22050TIP3 H222725 11.368 9.715 3.732 -0.3807 -0.5608 -0.5112 22051TIP3 OH222726 10.761 4.029 8.121 -0.2590 0.1544 0.5118 22051TIP3 H122727 10.808 4.013 8.040 0.0459 -1.1241 0.9169 22051TIP3 H222728 10.806 4.104 8.161 1.5092 -1.0657 0.9128 22052TIP3 OH222729 6.832 5.291 1.541 -0.2760 0.1982 0.1448 22052TIP3 H122730 6.849 5.346 1.618 0.3390 2.1529 -1.3108 22052TIP3 H222731 6.898 5.222 1.546 -0.1103 0.4118 1.2421 22053TIP3 OH222732 9.368 3.694 12.335 0.6706 -0.0182 0.4935 22053TIP3 H122733 9.291 3.678 12.389 -1.0010 1.0193 -1.4567 22053TIP3 H222734 9.433 3.728 12.396 -0.9943 0.7658 1.9174 22054TIP3 OH222735 5.793 11.253 9.464 0.3371 0.0048 -0.5924 22054TIP3 H122736 5.703 11.282 9.455 -0.4620 -2.4716 -1.3056 22054TIP3 H222737 5.840 11.300 9.395 -0.5421 0.7407 -0.7116 22055TIP3 OH222738 9.574 9.964 13.327 -0.1415 0.0688 -0.0733 22055TIP3 H122739 9.481 9.941 13.334 -0.1127 0.4007 1.8953 22055TIP3 H222740 9.578 10.028 13.256 -1.2525 -0.6486 -0.8234 22056TIP3 OH222741 0.064 2.149 1.253 -0.3185 -0.5134 -0.3698 22056TIP3 H122742 0.088 2.113 1.167 0.6374 -0.5787 -0.0888 22056TIP3 H222743 0.113 2.095 1.315 1.1971 1.2704 0.0669 22057TIP3 OH222744 6.559 5.558 11.518 0.0939 -0.5110 -0.7424 22057TIP3 H122745 6.612 5.508 11.455 1.3300 0.8471 -0.8316 22057TIP3 H222746 6.611 5.559 11.598 -1.2026 -1.7101 0.1691 22058TIP3 OH222747 6.861 6.958 9.361 0.1598 -0.2239 0.7194 22058TIP3 H122748 6.870 6.961 9.266 -1.7660 1.6040 0.4997 22058TIP3 H222749 6.934 7.010 9.394 0.5690 -0.4796 0.2299 22059TIP3 OH222750 1.314 7.465 13.143 0.2999 -0.3535 -0.1029 22059TIP3 H122751 1.275 7.399 13.085 -3.2102 0.9042 0.5935 22059TIP3 H222752 1.310 7.546 13.093 1.0215 0.0472 0.4657 22060TIP3 OH222753 10.041 8.422 3.642 0.5503 -0.3061 0.0403 22060TIP3 H122754 10.072 8.507 3.611 -1.1864 0.0696 -0.7672 22060TIP3 H222755 10.042 8.366 3.564 -1.1210 -0.1666 -0.1058 22061TIP3 OH222756 9.366 0.346 2.430 -0.1797 -0.1955 0.3863 22061TIP3 H122757 9.417 0.406 2.485 -2.8495 2.2086 0.5096 22061TIP3 H222758 9.396 0.365 2.341 1.6270 -1.4872 0.6760 22062TIP3 OH222759 3.579 2.198 9.536 -0.3817 0.1892 -0.3727 22062TIP3 H122760 3.502 2.245 9.503 -1.3137 1.9368 3.6358 22062TIP3 H222761 3.648 2.264 9.538 -0.6382 0.4663 1.7937 22063TIP3 OH222762 8.545 11.582 2.686 0.4474 -0.2329 0.3383 22063TIP3 H122763 8.582 11.498 2.657 1.1027 0.2300 -0.1970 22063TIP3 H222764 8.484 11.558 2.756 0.8913 -1.1275 0.4413 22064TIP3 OH222765 9.015 10.598 9.717 0.0350 0.2944 0.1098 22064TIP3 H122766 9.061 10.517 9.698 0.9782 1.1251 -1.3132 22064TIP3 H222767 9.084 10.661 9.737 -0.6535 0.9196 0.6001 22065TIP3 OH222768 10.830 10.632 9.690 -0.3258 0.4417 0.1984 22065TIP3 H122769 10.780 10.669 9.616 0.8787 3.2497 0.6470 22065TIP3 H222770 10.776 10.559 9.721 -0.9217 -0.8466 -3.3549 22066TIP3 OH222771 7.832 7.296 8.923 -0.1627 -0.3448 0.4525 22066TIP3 H122772 7.858 7.356 8.853 -1.1798 0.8695 1.0919 22066TIP3 H222773 7.752 7.255 8.891 0.7281 -1.7088 -0.1465 22067TIP3 OH222774 5.619 8.323 3.301 0.5277 -0.3398 -0.1543 22067TIP3 H122775 5.648 8.266 3.230 0.7521 -1.1209 0.5540 22067TIP3 H222776 5.551 8.273 3.346 0.7127 -0.0414 0.4646 22068TIP3 OH222777 10.136 1.117 3.628 -0.4062 0.0107 0.0383 22068TIP3 H122778 10.115 1.037 3.580 2.1660 -0.6371 -0.1627 22068TIP3 H222779 10.232 1.115 3.637 -0.4212 2.2616 1.4590 22069TIP3 OH222780 6.926 7.699 0.352 -0.0616 0.1481 0.3738 22069TIP3 H122781 6.933 7.695 0.448 0.2013 -2.5473 0.3214 22069TIP3 H222782 6.897 7.611 0.327 -0.9542 1.0601 -1.9845 22070TIP3 OH222783 10.373 8.818 4.670 -0.9754 1.0036 0.2373 22070TIP3 H122784 10.282 8.820 4.699 -1.3664 -0.1442 -0.7919 22070TIP3 H222785 10.413 8.747 4.721 -0.9526 0.7797 -0.0872 22071TIP3 OH222786 8.990 2.187 8.671 0.0818 0.1383 0.3545 22071TIP3 H122787 9.080 2.155 8.665 0.6039 1.8130 -2.8994 22071TIP3 H222788 8.995 2.258 8.735 0.8629 -0.2642 0.7665 22072TIP3 OH222789 6.867 6.630 2.730 0.2810 -0.2710 0.3182 22072TIP3 H122790 6.929 6.696 2.761 1.0923 -1.3083 0.9621 22072TIP3 H222791 6.820 6.602 2.809 2.1496 -2.7057 0.7085 22073TIP3 OH222792 9.719 5.683 9.167 0.3173 -0.2777 0.0279 22073TIP3 H122793 9.731 5.594 9.133 2.1529 -0.1474 0.2644 22073TIP3 H222794 9.779 5.736 9.115 2.8525 0.0291 3.0153 22074TIP3 OH222795 10.938 9.308 9.983 0.4176 0.1058 -0.1759 22074TIP3 H122796 10.891 9.241 9.933 1.3200 -0.3297 -0.4637 22074TIP3 H222797 10.939 9.275 10.073 -1.8426 1.2319 0.3467 22075TIP3 OH222798 10.719 0.903 2.074 -0.4040 0.0356 -0.1776 22075TIP3 H122799 10.691 0.812 2.078 0.0800 -0.0889 0.9120 22075TIP3 H222800 10.744 0.924 2.164 -0.6544 1.2926 -0.3772 22076TIP3 OH222801 5.762 1.036 10.316 -0.5909 0.0025 0.0423 22076TIP3 H122802 5.791 0.969 10.254 -1.7312 -0.2283 -0.2582 22076TIP3 H222803 5.736 0.987 10.394 -0.4400 0.1852 0.2079 22077TIP3 OH222804 9.119 5.529 11.575 -1.0676 -0.2836 -0.5928 22077TIP3 H122805 9.093 5.500 11.662 0.7788 1.0702 0.4744 22077TIP3 H222806 9.149 5.450 11.530 -0.8394 -0.7988 0.4602 22078TIP3 OH222807 9.219 10.391 1.272 -0.7381 -0.3088 -0.1025 22078TIP3 H122808 9.152 10.459 1.273 -0.5885 -0.1627 0.4567 22078TIP3 H222809 9.171 10.310 1.285 -0.8278 -0.2168 0.1618 22079TIP3 OH222810 11.301 5.612 1.420 0.5208 -0.1854 0.2187 22079TIP3 H122811 11.374 5.587 1.477 0.3265 -1.0630 0.0910 22079TIP3 H222812 11.286 5.536 1.364 -0.1658 0.1709 -0.1046 22080TIP3 OH222813 6.848 9.678 3.350 -0.0026 0.0836 -0.5258 22080TIP3 H122814 6.927 9.730 3.361 0.4488 -0.5216 -0.8288 22080TIP3 H222815 6.790 9.731 3.296 -0.7246 1.4798 1.4894 22081TIP3 OH222816 2.607 7.959 3.160 0.1730 0.0414 -0.4995 22081TIP3 H122817 2.606 8.055 3.151 1.3087 0.2468 1.0788 22081TIP3 H222818 2.684 7.931 3.110 2.0353 0.3944 1.9979 22082TIP3 OH222819 4.310 2.470 11.557 -0.0642 0.4700 0.2140 22082TIP3 H122820 4.347 2.558 11.551 2.2911 -0.3419 1.5949 22082TIP3 H222821 4.338 2.438 11.642 -1.6287 -1.3284 0.1166 22083TIP3 OH222822 8.527 7.040 2.452 0.1175 0.5004 0.2946 22083TIP3 H122823 8.538 6.948 2.428 2.7154 1.3302 -2.3407 22083TIP3 H222824 8.500 7.038 2.543 -1.8397 -2.8812 -0.1920 22084TIP3 OH222825 1.454 5.239 3.499 0.1623 -0.0007 -0.4567 22084TIP3 H122826 1.389 5.170 3.517 0.0890 0.5816 1.8261 22084TIP3 H222827 1.538 5.195 3.507 0.0914 -0.3198 -1.3834 22085TIP3 OH222828 2.565 7.455 5.397 -0.3323 0.8981 0.1347 22085TIP3 H122829 2.587 7.536 5.351 4.6351 1.2758 2.5055 22085TIP3 H222830 2.531 7.483 5.482 1.3141 0.6378 0.9267 22086TIP3 OH222831 11.066 9.457 2.658 0.1141 1.0641 -0.1053 22086TIP3 H122832 11.070 9.365 2.686 1.2958 1.1194 -0.0208 22086TIP3 H222833 11.001 9.458 2.588 1.1435 -0.1395 -1.1334 22087TIP3 OH222834 5.917 10.867 11.617 0.1000 0.0666 -0.0805 22087TIP3 H122835 5.837 10.911 11.646 -0.3146 -0.2922 -0.6595 22087TIP3 H222836 5.975 10.938 11.591 -0.1881 0.3112 -0.0561 22088TIP3 OH222837 7.056 0.554 0.651 -0.6842 0.0006 -0.2548 22088TIP3 H122838 7.009 0.471 0.643 1.0148 -1.1362 0.9358 22088TIP3 H222839 7.021 0.594 0.730 0.6641 -1.1463 0.9982 22089TIP3 OH222840 2.049 2.465 10.144 -0.2069 -0.0752 0.5093 22089TIP3 H122841 1.967 2.434 10.183 -0.7353 0.7154 0.0642 22089TIP3 H222842 2.031 2.557 10.123 1.4942 0.7514 2.3617 22090TIP3 OH222843 0.429 3.880 3.094 0.1322 -0.0053 -0.5271 22090TIP3 H122844 0.422 3.792 3.131 0.6474 0.5751 1.0257 22090TIP3 H222845 0.466 3.867 3.007 -0.3188 -1.3606 -0.5339 22091TIP3 OH222846 7.764 5.793 1.887 -0.4934 -0.5775 0.2178 22091TIP3 H122847 7.817 5.744 1.950 1.1216 2.2855 1.2517 22091TIP3 H222848 7.826 5.820 1.819 -1.6896 -1.3311 -1.2399 22092TIP3 OH222849 0.493 10.168 1.669 -0.2315 -0.6511 -0.2385 22092TIP3 H122850 0.500 10.203 1.580 0.4503 -1.9881 -0.7357 22092TIP3 H222851 0.573 10.196 1.712 -1.0031 0.8481 0.3076 22093TIP3 OH222852 5.676 6.475 5.634 -0.7744 0.9152 -0.8454 22093TIP3 H122853 5.599 6.427 5.606 0.4462 -1.2576 -0.6742 22093TIP3 H222854 5.734 6.473 5.559 0.1546 0.1881 -0.1379 22094TIP3 OH222855 9.173 11.286 0.682 0.0697 -1.0114 -0.2191 22094TIP3 H122856 9.111 11.230 0.635 0.8377 -2.4508 0.4157 22094TIP3 H222857 9.194 11.237 0.761 2.9272 -1.1575 -0.9685 22095TIP3 OH222858 2.193 7.456 1.101 0.1136 0.3407 -0.5757 22095TIP3 H122859 2.183 7.399 1.024 0.5141 0.3750 -0.6548 22095TIP3 H222860 2.264 7.515 1.078 1.6871 -0.9917 0.6025 22096TIP3 OH222861 10.028 7.855 11.043 0.4005 -0.2538 -0.3588 22096TIP3 H122862 9.988 7.770 11.063 -0.9866 0.0244 -1.7301 22096TIP3 H222863 9.980 7.917 11.097 2.5089 -0.4420 1.9079 22097TIP3 OH222864 8.829 5.551 4.596 -0.1402 0.5079 0.3934 22097TIP3 H122865 8.749 5.603 4.603 -1.5260 -1.2425 -1.5373 22097TIP3 H222866 8.845 5.544 4.502 1.8277 0.0824 0.7128 22098TIP3 OH222867 11.501 8.853 2.564 -0.3940 0.0674 -0.1929 22098TIP3 H122868 11.442 8.839 2.489 -0.2423 -1.0807 -0.1153 22098TIP3 H222869 11.561 8.778 2.561 -0.0739 0.2759 0.7906 22099TIP3 OH222870 4.832 3.561 12.804 0.1911 -0.2185 0.7720 22099TIP3 H122871 4.822 3.501 12.729 1.5726 0.5182 -0.0470 22099TIP3 H222872 4.745 3.600 12.815 0.6560 2.5505 -3.0366 22100TIP3 OH222873 8.789 2.895 3.975 0.5015 0.1505 -0.2639 22100TIP3 H122874 8.790 2.809 3.933 -0.8527 -0.2852 0.5263 22100TIP3 H222875 8.706 2.897 4.022 2.8511 -0.3947 4.4363 22101TIP3 OH222876 4.515 3.328 11.985 0.2396 0.0838 0.0124 22101TIP3 H122877 4.469 3.393 11.932 -0.6408 0.1503 0.8312 22101TIP3 H222878 4.486 3.244 11.949 1.2021 0.1283 -0.8989 22102TIP3 OH222879 11.265 9.781 4.240 0.3677 -0.1221 0.3625 22102TIP3 H122880 11.320 9.847 4.199 -1.4590 1.5143 0.4366 22102TIP3 H222881 11.299 9.773 4.329 0.8197 0.4729 0.2433 22103TIP3 OH222882 7.786 6.549 3.609 0.0192 0.2313 0.1735 22103TIP3 H122883 7.710 6.513 3.654 0.5902 -1.4284 -0.1097 22103TIP3 H222884 7.752 6.583 3.526 -0.5355 0.2340 0.4030 22104TIP3 OH222885 9.366 8.998 9.577 -0.4304 0.2245 -0.1598 22104TIP3 H122886 9.435 8.970 9.637 -0.7665 0.5194 0.3724 22104TIP3 H222887 9.315 8.919 9.560 0.0626 -0.0046 -0.5904 22105TIP3 OH222888 8.653 6.310 1.954 -0.1165 0.3182 0.0538 22105TIP3 H122889 8.690 6.227 1.983 0.9517 1.4947 2.3251 22105TIP3 H222890 8.560 6.304 1.977 -0.0868 -0.3087 0.0268 22106TIP3 OH222891 8.731 5.593 9.750 0.2547 0.2744 -0.3077 22106TIP3 H122892 8.780 5.511 9.752 -0.7231 -0.3811 -1.7084 22106TIP3 H222893 8.776 5.649 9.813 1.0796 -1.2477 0.5156 22107TIP3 OH222894 9.070 1.232 13.491 -0.2310 -0.9141 -0.5912 22107TIP3 H122895 9.058 1.153 13.438 0.8110 -2.3567 1.2130 22107TIP3 H222896 9.025 1.214 13.573 1.5180 -0.4056 0.5535 22108TIP3 OH222897 7.516 8.383 0.797 -0.5135 0.1565 0.0455 22108TIP3 H122898 7.606 8.352 0.789 -0.7731 -0.6256 0.1595 22108TIP3 H222899 7.472 8.317 0.850 -1.2856 0.2699 -0.4452 22109TIP3 OH222900 9.465 5.035 2.029 -0.2144 0.2733 0.2974 22109TIP3 H122901 9.472 5.103 1.962 0.8423 -0.1889 -0.0802 22109TIP3 H222902 9.381 4.993 2.012 -0.7922 1.3420 0.4118 22110TIP3 OH222903 3.988 3.796 12.869 -0.0175 0.1054 0.0758 22110TIP3 H122904 4.075 3.834 12.860 -0.1717 0.1543 -1.6467 22110TIP3 H222905 3.928 3.870 12.853 -0.3184 -0.5699 -2.3838 22111TIP3 OH222906 6.113 7.762 2.620 -0.4647 0.1161 0.0337 22111TIP3 H122907 6.033 7.789 2.576 0.5944 -0.5422 -2.5039 22111TIP3 H222908 6.154 7.843 2.648 -0.8358 0.6333 -0.8872 22112TIP3 OH222909 10.566 10.143 0.707 -0.0316 -0.0740 0.6719 22112TIP3 H122910 10.494 10.190 0.750 0.0516 1.1644 -0.4536 22112TIP3 H222911 10.522 10.082 0.648 -0.1408 -1.3864 2.0629 22113TIP3 OH222912 10.252 5.404 3.417 0.1102 -0.1932 -0.0840 22113TIP3 H122913 10.266 5.322 3.464 1.6847 0.2976 0.3797 22113TIP3 H222914 10.240 5.379 3.326 0.2752 -0.9688 0.1038 22114TIP3 OH222915 4.130 1.445 1.132 -0.0551 -0.1056 -0.2458 22114TIP3 H122916 4.139 1.398 1.214 1.7101 -2.8936 -1.8669 22114TIP3 H222917 4.046 1.416 1.097 -0.3079 0.2445 0.0622 22115TIP3 OH222918 7.619 10.160 12.324 0.2424 -0.5509 -0.1084 22115TIP3 H122919 7.651 10.083 12.277 1.3451 1.1770 -2.4025 22115TIP3 H222920 7.540 10.129 12.370 0.4181 -2.9225 -1.2420 22116TIP3 OH222921 5.046 7.424 2.668 -0.3414 0.3799 -1.1808 22116TIP3 H122922 5.092 7.411 2.751 -0.7027 -2.6286 -1.3453 22116TIP3 H222923 5.093 7.495 2.625 0.1565 1.7000 1.3431 22117TIP3 OH222924 6.537 0.732 2.109 -0.1119 -0.1571 -0.1330 22117TIP3 H122925 6.540 0.823 2.079 -2.2702 -0.1836 -0.5981 22117TIP3 H222926 6.565 0.736 2.200 -0.5344 1.0342 -0.0437 22118TIP3 OH222927 0.068 8.456 2.266 -0.2535 0.4394 0.2523 22118TIP3 H122928 -0.021 8.485 2.287 -0.5127 -0.0934 -0.0998 22118TIP3 H222929 0.060 8.416 2.180 0.3940 0.6905 0.0779 22119TIP3 OH222930 10.936 2.893 4.592 -0.7523 -0.2598 -0.2154 22119TIP3 H122931 10.955 2.804 4.564 -0.9536 -0.0239 -1.1586 22119TIP3 H222932 10.984 2.904 4.674 0.7040 -0.6561 -0.9827 22120TIP3 OH222933 5.350 6.997 2.907 0.3974 0.0271 0.2524 22120TIP3 H122934 5.309 7.029 2.826 2.4842 0.9396 -0.5266 22120TIP3 H222935 5.396 6.917 2.880 0.1621 -0.3086 0.8258 22121TIP3 OH222936 10.496 6.709 8.922 -0.5042 0.1481 -0.1016 22121TIP3 H122937 10.523 6.673 8.837 4.3751 1.1475 0.6935 22121TIP3 H222938 10.485 6.803 8.905 -1.1721 0.1073 0.0849 22122TIP3 OH222939 5.983 6.965 0.261 -0.5662 0.3379 0.0722 22122TIP3 H122940 6.061 7.019 0.275 1.3877 -2.1684 -0.4793 22122TIP3 H222941 6.014 6.875 0.268 -3.8534 -0.8242 1.9349 22123TIP3 OH222942 4.618 4.304 10.073 -0.3567 -0.4303 0.0315 22123TIP3 H122943 4.587 4.235 10.133 -1.1856 -0.9890 -1.0122 22123TIP3 H222944 4.545 4.366 10.070 0.5751 0.7965 1.3546 22124TIP3 OH222945 10.038 5.062 9.628 -0.2575 0.1959 -0.6158 22124TIP3 H122946 9.979 5.112 9.572 0.5551 -0.8493 -2.4948 22124TIP3 H222947 10.099 5.127 9.663 -1.2094 0.9669 -0.3575 22125TIP3 OH222948 0.257 5.266 0.578 -0.3702 0.2747 -0.1311 22125TIP3 H122949 0.178 5.215 0.560 -0.7541 0.8615 -0.1553 22125TIP3 H222950 0.293 5.227 0.658 -0.6014 -0.0954 -0.2048 22126TIP3 OH222951 11.276 11.053 3.720 -0.0575 -0.1183 0.1422 22126TIP3 H122952 11.364 11.090 3.730 0.4166 -0.8552 -1.0665 22126TIP3 H222953 11.226 11.123 3.678 0.2476 -0.0568 -0.1290 22127TIP3 OH222954 7.179 5.300 3.288 -0.3508 -0.3938 0.2234 22127TIP3 H122955 7.102 5.281 3.234 0.3694 -2.6875 -0.0717 22127TIP3 H222956 7.249 5.312 3.225 -0.1067 -0.0391 0.5590 22128TIP3 OH222957 8.097 6.084 4.215 0.3269 -0.2317 0.3101 22128TIP3 H122958 8.068 6.038 4.136 0.5711 0.1342 0.0071 22128TIP3 H222959 8.034 6.056 4.282 -0.8029 0.6238 -0.3624 22129TIP3 OH222960 9.592 6.407 3.710 0.2589 -0.5531 -0.4507 22129TIP3 H122961 9.501 6.406 3.741 0.3560 2.5472 0.2422 22129TIP3 H222962 9.622 6.497 3.725 3.7032 -1.6314 0.0023 22130TIP3 OH222963 8.025 1.708 3.545 0.4814 -0.0957 -0.5835 22130TIP3 H122964 8.029 1.798 3.513 0.1136 0.2066 0.1917 22130TIP3 H222965 8.097 1.663 3.501 0.2841 0.4140 -1.4599 22131TIP3 OH222966 8.980 7.030 10.280 0.0957 -0.3194 -0.3993 22131TIP3 H122967 9.016 6.954 10.233 -0.5528 0.3703 -2.1176 22131TIP3 H222968 8.885 7.015 10.280 0.0468 -0.0148 0.1822 22132TIP3 OH222969 0.613 8.484 4.444 0.5767 -0.3883 0.1366 22132TIP3 H122970 0.598 8.566 4.397 -1.7122 -1.3588 -0.9583 22132TIP3 H222971 0.527 8.460 4.478 1.2288 -2.2665 0.5641 22133TIP3 OH222972 7.517 6.310 2.452 0.0716 -0.4921 -0.1574 22133TIP3 H122973 7.457 6.317 2.527 -2.7120 1.2166 -2.3498 22133TIP3 H222974 7.507 6.220 2.422 -1.6937 -0.1648 -0.6500 22134TIP3 OH222975 7.647 11.614 2.046 -0.2350 0.3035 -0.2925 22134TIP3 H122976 7.665 11.521 2.062 -0.3082 0.4030 0.3879 22134TIP3 H222977 7.552 11.621 2.050 -0.1458 0.8116 2.0581 22135TIP3 OH222978 8.808 5.189 10.978 -0.3076 -0.2781 -0.0750 22135TIP3 H122979 8.831 5.134 11.052 1.8661 1.5576 0.7155 22135TIP3 H222980 8.781 5.272 11.017 -1.6152 -0.0819 -1.2869 22136TIP3 OH222981 7.667 11.367 10.840 -0.1497 0.1407 -0.0075 22136TIP3 H122982 7.599 11.382 10.774 1.6296 -0.1559 -2.0127 22136TIP3 H222983 7.621 11.375 10.923 -2.4683 0.7555 -1.2482 22137TIP3 OH222984 5.386 8.609 9.317 0.2669 -0.4033 -0.0733 22137TIP3 H122985 5.339 8.690 9.337 -0.6046 -1.0034 0.3734 22137TIP3 H222986 5.322 8.555 9.272 0.3146 -1.5021 1.1297 22138TIP3 OH222987 0.648 7.077 10.153 0.4098 0.4113 -0.3102 22138TIP3 H122988 0.662 7.163 10.113 -0.4681 0.9768 0.5365 22138TIP3 H222989 0.624 7.097 10.244 -0.0403 -0.7198 -0.1703 22139TIP3 OH222990 7.264 0.007 0.259 0.4577 -0.2022 -0.6488 22139TIP3 H122991 7.252 0.068 0.186 -1.4645 -0.7146 -0.8292 22139TIP3 H222992 7.295 -0.074 0.217 -1.1750 -0.6723 -1.0331 22140TIP3 OH222993 4.246 4.447 10.462 -0.1545 -0.5525 -0.2365 22140TIP3 H122994 4.215 4.456 10.552 -0.6627 -1.0106 -0.3586 22140TIP3 H222995 4.285 4.359 10.459 0.6818 -0.1855 -0.2260 22141TIP3 OH222996 2.242 7.702 10.821 -0.3340 0.1955 0.3784 22141TIP3 H122997 2.260 7.767 10.754 -0.4378 0.7631 0.8953 22141TIP3 H222998 2.177 7.742 10.878 0.0860 -0.0950 1.0804 22142TIP3 OH222999 5.217 4.392 10.525 -0.1630 -0.7530 -0.4124 22142TIP3 H123000 5.170 4.397 10.608 -0.3424 0.3670 -0.5680 22142TIP3 H223001 5.302 4.431 10.543 -0.4212 0.0552 -0.8989 22143TIP3 OH223002 4.250 8.253 2.631 1.1288 1.0764 -0.7638 22143TIP3 H123003 4.273 8.330 2.683 1.4234 0.7019 -0.3320 22143TIP3 H223004 4.229 8.288 2.544 -1.2695 1.9230 0.0884 22144TIP3 OH223005 9.778 4.497 9.303 0.3390 0.4043 0.2599 22144TIP3 H123006 9.863 4.529 9.274 0.0036 -0.0205 -1.2403 22144TIP3 H223007 9.716 4.566 9.278 0.0058 -0.1039 -0.3507 22145TIP3 OH223008 3.460 2.561 12.844 -0.3527 -0.7443 -0.3304 22145TIP3 H123009 3.542 2.601 12.817 -0.1908 -0.6455 0.2986 22145TIP3 H223010 3.485 2.479 12.886 -0.5980 -0.8513 -0.3867 22146TIP3 OH223011 11.115 7.954 13.325 0.3529 -0.9599 -0.2657 22146TIP3 H123012 11.026 7.989 13.311 0.2672 -1.6857 -1.6948 22146TIP3 H223013 11.101 7.876 13.379 0.3027 -0.2203 0.8339 22147TIP3 OH223014 11.198 3.823 12.858 -0.2497 0.3684 -0.3555 22147TIP3 H123015 11.170 3.742 12.900 -0.6988 0.5873 -0.2181 22147TIP3 H223016 11.178 3.891 12.922 0.9771 0.4991 -0.1053 22148TIP3 OH223017 8.920 2.731 1.737 -0.4454 0.0151 -0.2318 22148TIP3 H123018 8.827 2.746 1.726 -1.0360 -0.3858 3.1369 22148TIP3 H223019 8.927 2.636 1.752 0.8875 -0.3786 -2.6934 22149TIP3 OH223020 9.939 3.995 4.755 0.4565 0.2797 0.3488 22149TIP3 H123021 9.941 3.914 4.705 -0.3097 0.3100 0.2494 22149TIP3 H223022 10.021 4.039 4.735 -0.0620 0.5454 -1.3017 22150TIP3 OH223023 9.174 11.464 1.342 0.1036 -0.0364 0.1657 22150TIP3 H123024 9.210 11.376 1.344 -1.2688 -0.6195 -0.1451 22150TIP3 H223025 9.084 11.454 1.374 -0.1247 1.2219 -0.0405 22151TIP3 OH223026 3.231 1.145 10.176 0.2428 0.0768 -0.7488 22151TIP3 H123027 3.293 1.137 10.103 2.4832 0.7045 0.9567 22151TIP3 H223028 3.230 1.058 10.216 1.4539 0.5151 0.2750 22152TIP3 OH223029 7.253 10.649 9.815 -0.2488 0.4310 -0.4328 22152TIP3 H123030 7.318 10.582 9.834 -1.1794 -0.1244 0.9635 22152TIP3 H223031 7.169 10.603 9.819 -0.7699 1.1263 -2.1638 22153TIP3 OH223032 0.285 5.212 11.076 0.2607 -0.0671 -0.0707 22153TIP3 H123033 0.375 5.192 11.103 0.1688 -1.7319 -0.8323 22153TIP3 H223034 0.287 5.305 11.053 1.8953 -0.1484 -0.4278 22154TIP3 OH223035 9.705 8.149 2.090 -0.5501 0.2252 -0.5459 22154TIP3 H123036 9.787 8.189 2.119 0.4303 -0.3069 -2.4000 22154TIP3 H223037 9.696 8.071 2.144 -1.6122 1.9311 1.9495 22155TIP3 OH223038 0.854 3.423 1.323 -0.3134 -0.2977 -0.1769 22155TIP3 H123039 0.796 3.419 1.399 -0.1383 0.6647 0.0137 22155TIP3 H223040 0.795 3.415 1.248 -0.4494 -1.6490 0.0443 22156TIP3 OH223041 8.408 4.310 1.070 -0.2370 0.4906 0.4296 22156TIP3 H123042 8.342 4.378 1.054 0.1751 0.5186 -1.4985 22156TIP3 H223043 8.491 4.352 1.046 0.0203 -0.6600 -0.8082 22157TIP3 OH223044 11.272 9.884 0.271 -0.0887 -0.2053 -0.1905 22157TIP3 H123045 11.292 9.948 0.202 0.4617 1.7919 1.7077 22157TIP3 H223046 11.346 9.823 0.270 0.3178 0.2883 -0.8390 22158TIP3 OH223047 8.850 10.706 1.950 -0.1819 0.4001 -0.4279 22158TIP3 H123048 8.768 10.667 1.920 -0.1113 -0.0183 -0.0910 22158TIP3 H223049 8.824 10.788 1.992 -0.3471 0.6481 -0.9986 22159TIP3 OH223050 6.109 1.675 3.515 -0.1413 -0.1269 0.0748 22159TIP3 H123051 6.157 1.596 3.491 0.4172 0.6418 -1.4563 22159TIP3 H223052 6.086 1.715 3.432 -1.2199 0.8622 0.8159 22160TIP3 OH223053 8.042 7.135 0.428 -0.2943 0.1024 0.6834 22160TIP3 H123054 8.050 7.055 0.479 -1.3864 -0.4668 -0.0075 22160TIP3 H223055 8.042 7.106 0.337 2.7874 1.1743 0.1930 22161TIP3 OH223056 11.044 7.706 11.031 0.3289 -0.1097 -0.0684 22161TIP3 H123057 11.059 7.763 10.956 1.7503 -1.1545 -0.6175 22161TIP3 H223058 11.131 7.679 11.059 -0.2844 -2.0799 0.1006 22162TIP3 OH223059 3.450 1.371 9.155 0.5256 0.4328 0.1879 22162TIP3 H123060 3.449 1.467 9.154 -1.6175 0.4858 0.7101 22162TIP3 H223061 3.389 1.346 9.086 0.2607 -0.5154 0.7417 22163TIP3 OH223062 11.546 10.640 12.641 -0.8000 -0.1069 -0.4105 22163TIP3 H123063 11.604 10.716 12.637 -1.2296 0.2130 -0.5941 22163TIP3 H223064 11.478 10.665 12.703 -1.4213 0.0011 -1.1158 22164TIP3 OH223065 4.804 2.633 1.826 -0.5272 -0.0931 0.5656 22164TIP3 H123066 4.827 2.669 1.741 -0.2579 -0.5602 0.4380 22164TIP3 H223067 4.817 2.539 1.817 -2.8638 -0.4572 0.3778 22165TIP3 OH223068 0.836 10.529 0.985 0.3226 0.1221 -0.0219 22165TIP3 H123069 0.917 10.525 0.934 0.3381 0.7039 -0.0406 22165TIP3 H223070 0.771 10.565 0.924 0.7361 2.5140 0.8505 22166TIP3 OH223071 4.595 6.048 10.581 -0.2367 0.2780 0.4220 22166TIP3 H123072 4.502 6.028 10.578 0.2777 -2.6786 1.3477 22166TIP3 H223073 4.626 6.033 10.491 -0.4751 0.3436 0.3275 22167TIP3 OH223074 1.538 4.348 2.243 0.1240 -0.2849 -0.2100 22167TIP3 H123075 1.520 4.424 2.299 0.6188 -0.4107 0.1307 22167TIP3 H223076 1.631 4.330 2.257 -0.1873 -1.5243 0.4479 22168TIP3 OH223077 9.788 6.487 1.743 0.4067 -0.1890 0.0776 22168TIP3 H123078 9.845 6.551 1.701 -0.4873 0.3261 -0.3704 22168TIP3 H223079 9.701 6.506 1.709 -0.0210 -1.0380 0.6649 22169TIP3 OH223080 2.969 6.874 10.454 0.4981 0.1281 -0.4212 22169TIP3 H123081 3.053 6.842 10.488 0.6933 0.7882 -0.2752 22169TIP3 H223082 2.979 6.868 10.359 0.1751 -1.1414 -0.3950 22170TIP3 OH223083 11.121 0.269 0.264 -0.2045 0.5438 -0.2254 22170TIP3 H123084 11.058 0.338 0.244 0.1870 0.9700 -0.0005 22170TIP3 H223085 11.172 0.259 0.183 -0.7413 -0.0085 -0.5083 22171TIP3 OH223086 1.789 6.619 2.006 -0.1359 -0.0294 0.1793 22171TIP3 H123087 1.749 6.657 2.085 -0.1477 0.7557 -0.1976 22171TIP3 H223088 1.725 6.637 1.937 -0.6622 -1.7235 0.1832 22172TIP3 OH223089 4.736 9.682 2.184 0.0428 -0.1164 -0.6268 22172TIP3 H123090 4.830 9.683 2.198 0.2597 -2.6048 -1.4914 22172TIP3 H223091 4.723 9.734 2.104 0.2251 2.8933 1.1188 22173TIP3 OH223092 8.304 2.089 10.116 -0.6006 -0.0550 1.2700 22173TIP3 H123093 8.290 2.018 10.179 0.3614 0.6709 2.3516 22173TIP3 H223094 8.398 2.090 10.102 -0.7321 0.2746 0.3714 22174TIP3 OH223095 10.289 9.260 12.113 -0.2446 0.3850 0.1575 22174TIP3 H123096 10.250 9.173 12.115 0.2750 0.0485 3.9233 22174TIP3 H223097 10.228 9.313 12.062 -1.9659 -1.6087 0.0152 22175TIP3 OH223098 5.083 5.774 0.518 0.2790 0.3752 0.0217 22175TIP3 H123099 5.162 5.744 0.473 -0.1150 0.4866 -0.7552 22175TIP3 H223100 5.021 5.792 0.448 -0.7164 -0.4813 0.6569 22176TIP3 OH223101 8.589 7.806 12.667 -0.2434 -0.2765 0.4067 22176TIP3 H123102 8.536 7.735 12.631 2.9274 -3.0085 0.6079 22176TIP3 H223103 8.590 7.873 12.598 -0.8639 -1.8198 -1.1532 22177TIP3 OH223104 5.492 5.314 1.384 -0.4800 -0.1307 0.1399 22177TIP3 H123105 5.469 5.222 1.398 -2.2449 0.0722 -1.1385 22177TIP3 H223106 5.562 5.330 1.447 1.5505 -2.9636 -1.1549 22178TIP3 OH223107 3.251 9.267 12.760 0.1776 0.7953 -0.1455 22178TIP3 H123108 3.291 9.304 12.838 -0.4574 -0.1013 0.6290 22178TIP3 H223109 3.224 9.179 12.786 -0.7181 0.7453 -1.1514 22179TIP3 OH223110 6.498 4.194 10.130 0.0204 0.4032 -0.1211 22179TIP3 H123111 6.479 4.116 10.183 -2.4929 1.2114 0.2796 22179TIP3 H223112 6.505 4.265 10.193 -0.8660 1.0218 -0.7056 22180TIP3 OH223113 11.083 7.872 11.399 0.5100 -0.0781 -0.4227 22180TIP3 H123114 11.137 7.878 11.478 -0.5691 0.4096 0.3181 22180TIP3 H223115 11.064 7.779 11.389 2.0515 -0.3396 -1.1131 22181TIP3 OH223116 9.517 3.640 1.648 0.0006 0.0198 -0.5782 22181TIP3 H123117 9.463 3.587 1.706 -2.7926 1.3079 -1.7955 22181TIP3 H223118 9.543 3.715 1.701 1.5132 -1.0718 0.2973 22182TIP3 OH223119 3.490 11.553 3.778 -0.0214 0.9699 0.2028 22182TIP3 H123120 3.514 11.463 3.759 0.7507 1.3377 -0.6332 22182TIP3 H223121 3.457 11.588 3.695 0.2825 1.6361 0.3550 22183TIP3 OH223122 6.673 7.168 4.142 0.6025 0.3884 0.4601 22183TIP3 H123123 6.644 7.092 4.091 3.4184 0.0282 -0.8060 22183TIP3 H223124 6.621 7.241 4.107 -0.9226 -0.6460 0.4878 22184TIP3 OH223125 10.313 1.032 0.843 -0.0277 0.0135 0.1605 22184TIP3 H123126 10.393 1.024 0.792 -0.3857 -0.1100 -0.3979 22184TIP3 H223127 10.244 1.001 0.783 -0.3980 -0.5661 0.8756 22185TIP3 OH223128 2.315 2.073 0.766 0.6073 0.4569 -0.5411 22185TIP3 H123129 2.262 2.138 0.719 -0.7775 0.4084 0.8695 22185TIP3 H223130 2.257 1.998 0.776 0.9986 0.3142 0.8466 22186TIP3 OH223131 5.397 2.988 1.354 0.3412 -0.6637 0.4923 22186TIP3 H123132 5.352 3.072 1.338 -1.3687 -1.6396 -0.1084 22186TIP3 H223133 5.463 2.983 1.286 -0.6393 -0.5255 -0.4971 22187TIP3 OH223134 3.493 6.827 13.097 0.7341 0.8593 0.3400 22187TIP3 H123135 3.411 6.876 13.106 1.0075 1.4449 -0.3176 22187TIP3 H223136 3.492 6.766 13.171 -0.6414 0.3514 -0.0634 22188TIP3 OH223137 2.301 7.214 3.912 0.4160 -0.1903 -1.0876 22188TIP3 H123138 2.335 7.282 3.970 1.1110 -3.0904 2.2883 22188TIP3 H223139 2.361 7.213 3.838 0.7081 2.3731 -0.9920 22189TIP3 OH223140 5.130 7.053 0.167 -0.0237 -1.0424 0.5510 22189TIP3 H123141 5.128 7.093 0.254 0.4982 1.4742 -0.5088 22189TIP3 H223142 5.044 7.075 0.129 -0.5214 -2.7063 0.6114 22190TIP3 OH223143 1.497 7.418 10.484 -0.2539 0.2506 -0.3110 22190TIP3 H123144 1.522 7.331 10.454 -1.4545 -0.7123 1.3063 22190TIP3 H223145 1.445 7.454 10.412 0.6147 -0.1792 -1.1709 22191TIP3 OH223146 2.116 6.590 13.141 0.4161 -0.0642 0.2741 22191TIP3 H123147 2.086 6.517 13.194 0.2727 -0.2852 -0.1044 22191TIP3 H223148 2.045 6.655 13.148 -0.8534 -1.1152 -1.6927 22192TIP3 OH223149 4.914 0.880 3.949 0.0905 -0.0143 0.0828 22192TIP3 H123150 4.897 0.947 3.883 1.4766 0.8588 0.5530 22192TIP3 H223151 5.009 0.867 3.946 -0.1349 -1.8371 0.1450 22193TIP3 OH223152 0.968 5.522 0.072 -0.0455 -0.1462 0.3693 22193TIP3 H123153 0.902 5.543 0.139 -0.6239 -1.5523 0.2652 22193TIP3 H223154 0.926 5.456 0.017 1.1048 -0.3489 -0.2850 22194TIP3 OH223155 10.143 7.942 2.819 -0.4090 0.5689 -0.2460 22194TIP3 H123156 10.082 8.016 2.809 -2.0998 -0.5367 1.3381 22194TIP3 H223157 10.146 7.926 2.913 0.1530 -1.1967 -0.5314 22195TIP3 OH223158 3.714 9.161 12.412 -0.0202 0.1222 0.0240 22195TIP3 H123159 3.630 9.174 12.368 1.2282 1.6306 -2.0492 22195TIP3 H223160 3.767 9.236 12.386 2.4174 -1.4349 0.2018 22196TIP3 OH223161 7.118 4.611 9.428 0.0247 0.5518 -0.0117 22196TIP3 H123162 7.090 4.703 9.426 -0.2212 0.4792 0.1736 22196TIP3 H223163 7.136 4.590 9.336 0.0598 0.7787 -0.0582 22197TIP3 OH223164 9.886 6.023 0.706 0.1923 0.2281 -0.1863 22197TIP3 H123165 9.835 6.052 0.782 -1.9909 -2.0805 -0.6352 22197TIP3 H223166 9.944 5.955 0.741 -0.6773 -0.6989 -0.5031 22198TIP3 OH223167 9.852 3.364 8.169 0.2928 -0.2810 -0.7230 22198TIP3 H123168 9.852 3.452 8.207 1.2782 0.8210 -3.0887 22198TIP3 H223169 9.778 3.365 8.107 0.0547 -1.2678 -0.4656 22199TIP3 OH223170 9.719 7.394 2.395 0.1091 -0.2107 -0.0104 22199TIP3 H123171 9.720 7.320 2.456 0.2036 0.9137 1.4155 22199TIP3 H223172 9.784 7.454 2.430 -0.0651 0.6265 -1.0651 22200TIP3 OH223173 8.047 6.867 1.089 0.4396 -0.4271 0.4038 22200TIP3 H123174 8.053 6.927 1.163 1.3467 0.2376 -0.2027 22200TIP3 H223175 8.086 6.914 1.015 0.0042 -1.2684 -0.3892 22201TIP3 OH223176 8.524 2.288 1.054 -0.5575 0.4762 0.1283 22201TIP3 H123177 8.481 2.264 0.972 2.6871 1.7694 -2.1602 22201TIP3 H223178 8.605 2.237 1.053 -0.0991 1.1053 2.1850 22202TIP3 OH223179 7.837 6.527 9.543 0.0873 -0.1096 0.0973 22202TIP3 H123180 7.888 6.580 9.482 0.9563 -0.3333 0.6107 22202TIP3 H223181 7.877 6.440 9.537 0.1447 -0.1416 0.9499 22203TIP3 OH223182 11.458 10.846 3.959 0.0458 -0.2654 -0.0155 22203TIP3 H123183 11.523 10.894 3.908 1.1143 -0.7311 0.8867 22203TIP3 H223184 11.401 10.914 3.995 -0.2708 0.1140 -1.1685 22204TIP3 OH223185 1.193 10.225 0.936 0.1782 0.3557 0.5114 22204TIP3 H123186 1.118 10.225 0.876 1.9934 -0.1710 -1.8804 22204TIP3 H223187 1.236 10.141 0.920 0.6064 0.0924 2.7797 22205TIP3 OH223188 0.064 7.022 5.123 0.1378 -0.2609 0.1517 22205TIP3 H123189 0.151 7.040 5.089 -0.2080 1.1868 -0.0277 22205TIP3 H223190 0.071 7.037 5.217 -0.1045 0.7024 0.0268 22206TIP3 OH223191 0.717 3.849 0.972 -0.6559 -0.0916 0.3365 22206TIP3 H123192 0.683 3.762 0.952 0.1387 -0.6483 1.3009 22206TIP3 H223193 0.801 3.853 0.926 -1.3046 0.7148 -0.8351 22207TIP3 OH223194 7.969 10.339 9.853 0.9293 -0.0051 -0.2671 22207TIP3 H123195 8.019 10.356 9.773 -0.1413 -0.5806 -1.0834 22207TIP3 H223196 7.944 10.247 9.846 1.0499 -0.1340 0.8747 22208TIP3 OH223197 10.266 6.430 0.500 -0.0235 -0.0953 0.3143 22208TIP3 H123198 10.219 6.349 0.481 0.9156 -1.0442 1.8148 22208TIP3 H223199 10.326 6.440 0.426 1.0530 -1.7451 0.9002 22209TIP3 OH223200 3.758 1.088 12.564 -0.5918 0.5209 -0.3530 22209TIP3 H123201 3.681 1.144 12.578 -0.1507 1.1417 -0.3839 22209TIP3 H223202 3.737 1.007 12.611 -0.9765 0.9469 0.2251 22210TIP3 OH223203 0.221 2.397 1.248 0.1943 -0.5076 -0.2103 22210TIP3 H123204 0.138 2.443 1.239 -0.1932 -1.4193 -1.6051 22210TIP3 H223205 0.197 2.305 1.253 1.0700 -0.7096 0.5219 22211TIP3 OH223206 1.430 5.282 11.074 0.5566 0.5491 0.4325 22211TIP3 H123207 1.337 5.286 11.097 0.9896 0.7686 2.3072 22211TIP3 H223208 1.431 5.283 10.978 -1.4112 -0.6227 0.3418 22212TIP3 OH223209 11.093 7.570 12.582 1.1708 -0.0521 0.6387 22212TIP3 H123210 11.173 7.527 12.554 -0.1934 -0.3337 -3.6672 22212TIP3 H223211 11.054 7.511 12.646 2.6403 -1.7148 0.0655 22213TIP3 OH223212 7.606 9.191 3.851 0.0648 0.8222 0.0317 22213TIP3 H123213 7.698 9.199 3.828 0.8533 -2.6817 1.3722 22213TIP3 H223214 7.605 9.188 3.947 -1.0962 -1.5009 0.0162 22214TIP3 OH223215 11.041 7.989 3.384 0.9118 0.2435 -0.6784 22214TIP3 H123216 11.128 7.962 3.353 0.0381 -1.2850 -1.9088 22214TIP3 H223217 10.986 7.912 3.373 -1.1877 1.8360 -2.2147 22215TIP3 OH223218 7.992 2.137 3.232 -0.0937 -0.3547 -0.4336 22215TIP3 H123219 8.029 2.215 3.274 -0.1709 -0.0708 -0.8897 22215TIP3 H223220 8.068 2.092 3.194 -0.0649 -0.4338 -0.2833 22216TIP3 OH223221 9.201 5.506 10.081 0.5490 -0.2051 -0.6206 22216TIP3 H123222 9.271 5.447 10.052 -0.5568 -1.5893 -0.5569 22216TIP3 H223223 9.134 5.449 10.116 0.0324 1.1991 0.8099 22217TIP3 OH223224 10.931 7.022 0.530 0.3410 -0.4078 -0.5235 22217TIP3 H123225 11.017 7.026 0.573 -0.4905 -1.2454 1.3126 22217TIP3 H223226 10.905 7.113 0.519 1.5717 -0.1325 -1.3877 22218TIP3 OH223227 6.693 4.050 8.805 -0.0224 0.4292 -0.4403 22218TIP3 H123228 6.704 4.084 8.716 -0.3865 0.2172 -0.5663 22218TIP3 H223229 6.712 3.957 8.798 -0.4540 0.3327 -0.3804 22219TIP3 OH223230 10.773 9.528 12.351 -0.4423 0.3708 -0.4132 22219TIP3 H123231 10.706 9.535 12.419 -0.2811 2.3001 -0.4099 22219TIP3 H223232 10.834 9.599 12.369 1.4112 -1.0486 -0.6871 22220TIP3 OH223233 6.280 2.957 3.059 -0.1140 -0.0413 0.1439 22220TIP3 H123234 6.337 3.026 3.025 -0.8424 0.2735 -0.4754 22220TIP3 H223235 6.336 2.880 3.066 0.5056 0.3937 0.0321 22221TIP3 OH223236 9.639 1.504 12.742 0.3188 -0.4044 0.0569 22221TIP3 H123237 9.712 1.465 12.790 0.3602 -0.4872 -0.0713 22221TIP3 H223238 9.653 1.477 12.651 1.0816 1.0272 -0.2726 22222TIP3 OH223239 0.550 0.396 11.961 0.4682 0.8283 0.3007 22222TIP3 H123240 0.540 0.483 11.998 0.4309 1.4276 -1.0740 22222TIP3 H223241 0.462 0.357 11.966 0.6975 0.4391 1.8804 22223TIP3 OH223242 10.858 4.653 9.996 0.0860 0.2343 -0.0750 22223TIP3 H123243 10.853 4.570 9.949 -0.3536 0.2318 -0.0312 22223TIP3 H223244 10.908 4.633 10.076 3.1029 0.7914 -1.6679 22224TIP3 OH223245 5.962 2.438 2.604 -0.0623 0.0945 -0.0364 22224TIP3 H123246 5.989 2.426 2.513 0.0167 -0.7228 0.0901 22224TIP3 H223247 6.009 2.517 2.632 2.7634 -1.5873 0.3480 22225TIP3 OH223248 7.753 5.261 4.467 -0.2326 -0.5664 0.2449 22225TIP3 H123249 7.803 5.217 4.536 -1.4293 -1.8829 0.3322 22225TIP3 H223250 7.696 5.192 4.432 -0.7259 0.4515 -1.0379 22226TIP3 OH223251 5.363 1.508 12.861 -0.3075 0.2589 -0.0433 22226TIP3 H123252 5.315 1.428 12.838 1.5050 -0.9729 0.2991 22226TIP3 H223253 5.357 1.562 12.782 -1.1720 -0.3995 -0.4510 22227TIP3 OH223254 5.266 9.257 12.059 0.2288 0.1051 0.3668 22227TIP3 H123255 5.247 9.209 12.139 0.4740 2.3328 1.8305 22227TIP3 H223256 5.211 9.335 12.063 2.3118 1.7119 -0.1788 22228TIP3 OH223257 4.949 7.184 2.121 0.0055 -0.2844 -0.1816 22228TIP3 H123258 4.890 7.178 2.046 -0.1920 0.3086 -0.0760 22228TIP3 H223259 5.004 7.106 2.114 0.3444 0.0279 -1.2366 22229TIP3 OH223260 5.665 2.131 3.062 0.0216 0.3148 -0.4409 22229TIP3 H123261 5.643 2.177 2.982 -1.7805 1.1232 0.4472 22229TIP3 H223262 5.580 2.114 3.104 0.8774 -0.4061 1.1059 22230TIP3 OH223263 5.389 5.397 3.078 0.3890 -0.5529 -0.2649 22230TIP3 H123264 5.302 5.420 3.048 -0.3842 -3.7525 -0.8545 22230TIP3 H223265 5.414 5.469 3.137 -2.2997 0.7984 -0.6154 22231TIP3 OH223266 8.665 0.394 11.603 0.1808 -0.0621 -0.3161 22231TIP3 H123267 8.591 0.449 11.627 0.6430 0.8480 -0.8966 22231TIP3 H223268 8.667 0.398 11.507 0.7316 -0.4074 -0.3215 22232TIP3 OH223269 8.915 0.448 12.326 -0.1412 0.5654 0.2361 22232TIP3 H123270 8.995 0.445 12.273 -0.0426 2.2258 0.2161 22232TIP3 H223271 8.918 0.369 12.379 1.1947 0.2718 -0.2391 22233TIP3 OH223272 1.660 4.929 10.783 0.6267 0.3485 -0.0674 22233TIP3 H123273 1.671 4.959 10.873 0.9835 1.4245 -0.4429 22233TIP3 H223274 1.567 4.943 10.764 0.0388 -1.9589 0.8069 22234TIP3 OH223275 8.933 1.416 10.918 0.7420 0.2016 -0.1196 22234TIP3 H123276 8.955 1.462 10.837 1.5515 0.2100 0.1056 22234TIP3 H223277 8.939 1.484 10.986 -1.5860 0.6175 -0.2400 22235TIP3 OH223278 0.910 2.156 3.716 0.3498 0.2250 -0.1847 22235TIP3 H123279 0.918 2.075 3.666 0.0063 0.1992 -0.1987 22235TIP3 H223280 0.817 2.179 3.711 0.5420 0.9310 -0.6705 22236TIP3 OH223281 6.588 4.962 10.826 0.1109 -0.1282 -0.1847 22236TIP3 H123282 6.555 5.031 10.768 0.5746 0.4679 0.2464 22236TIP3 H223283 6.683 4.968 10.818 0.2426 0.8484 1.6129 22237TIP3 OH223284 1.061 4.208 4.781 0.7564 0.0908 -0.2084 22237TIP3 H123285 1.027 4.258 4.855 0.1393 1.2929 -1.2577 22237TIP3 H223286 1.135 4.259 4.750 -0.4667 0.9434 -1.8938 22238TIP3 OH223287 7.507 4.659 11.882 -0.3620 0.4557 -0.4341 22238TIP3 H123288 7.430 4.628 11.931 0.1312 -0.7795 -0.4066 22238TIP3 H223289 7.578 4.657 11.946 0.2228 -0.8740 -1.0919 22239TIP3 OH223290 6.639 10.426 8.702 -0.4060 0.3614 -0.0657 22239TIP3 H123291 6.730 10.455 8.708 -0.8132 1.7072 -0.0479 22239TIP3 H223292 6.598 10.487 8.641 -1.6409 0.6972 1.0649 22240TIP3 OH223293 3.039 6.148 10.901 -0.1588 0.1121 0.0533 22240TIP3 H123294 3.015 6.199 10.824 0.1878 0.4914 0.1937 22240TIP3 H223295 3.006 6.199 10.975 2.3485 1.4286 0.3496 22241TIP3 OH223296 10.953 11.081 9.968 0.0307 0.6302 -0.6129 22241TIP3 H123297 10.897 11.010 9.935 2.2082 -1.0664 -0.8714 22241TIP3 H223298 10.985 11.124 9.889 2.7250 -1.4383 -0.8286 22242TIP3 OH223299 3.290 1.239 1.030 0.0700 -0.4125 0.7216 22242TIP3 H123300 3.326 1.205 1.112 -1.7538 -0.0107 1.7466 22242TIP3 H223301 3.209 1.190 1.018 -1.5367 1.9612 1.1133 22243TIP3 OH223302 6.582 9.118 9.934 0.6330 0.2857 0.1261 22243TIP3 H123303 6.606 9.118 9.842 1.5141 -0.4826 0.3366 22243TIP3 H223304 6.514 9.051 9.942 3.2255 -2.4737 0.6261 22244TIP3 OH223305 9.275 8.457 9.967 -0.1182 0.0334 0.0896 22244TIP3 H123306 9.338 8.385 9.965 -2.7258 -2.4036 -0.9045 22244TIP3 H223307 9.297 8.510 9.890 1.0895 -0.4077 0.1161 22245TIP3 OH223308 10.802 8.855 2.570 0.4821 -0.2406 -0.2767 22245TIP3 H123309 10.893 8.886 2.563 -0.0847 1.2430 -1.6521 22245TIP3 H223310 10.752 8.915 2.514 -1.1341 -1.9612 -0.7658 22246TIP3 OH223311 7.505 5.828 1.016 -0.3823 -0.7801 0.5655 22246TIP3 H123312 7.538 5.740 1.034 1.4481 0.1005 1.8232 22246TIP3 H223313 7.431 5.839 1.075 1.7651 -0.1578 3.3617 22247TIP3 OH223314 4.590 9.442 4.378 -0.3768 0.3551 -0.5458 22247TIP3 H123315 4.658 9.386 4.415 -0.2358 0.4917 -0.5948 22247TIP3 H223316 4.639 9.513 4.335 -0.5722 1.2727 0.6861 22248TIP3 OH223317 10.616 0.397 9.177 0.0813 0.5028 -0.3383 22248TIP3 H123318 10.534 0.421 9.134 -0.4472 1.6030 1.2138 22248TIP3 H223319 10.666 0.478 9.181 1.6091 -0.2893 -1.9034 22249TIP3 OH223320 5.199 10.091 12.161 -0.6882 0.3916 -0.2053 22249TIP3 H123321 5.233 10.154 12.098 -0.3934 -0.4916 -0.9390 22249TIP3 H223322 5.104 10.105 12.160 -1.0325 -1.5153 -2.9899 22250TIP3 OH223323 5.098 6.112 9.920 -0.0657 -0.0179 0.2014 22250TIP3 H123324 5.058 6.034 9.958 1.3040 -0.1985 1.3269 22250TIP3 H223325 5.104 6.093 9.826 -0.0900 -1.1129 0.4156 22251TIP3 OH223326 9.860 5.098 3.545 -0.0910 -0.1133 0.4152 22251TIP3 H123327 9.953 5.086 3.525 0.4249 -1.4126 3.1080 22251TIP3 H223328 9.858 5.118 3.638 -2.4260 2.2027 -0.0025 22252TIP3 OH223329 4.365 9.835 0.814 0.2331 -0.1512 0.6163 22252TIP3 H123330 4.441 9.853 0.759 0.6788 -0.1630 1.2156 22252TIP3 H223331 4.352 9.916 0.864 -1.4002 0.5952 -0.9073 22253TIP3 OH223332 5.594 5.591 10.093 0.2772 -0.4850 -0.2073 22253TIP3 H123333 5.517 5.606 10.148 0.0642 0.3282 -0.7194 22253TIP3 H223334 5.661 5.560 10.154 -0.5410 -1.5451 0.1926 22254TIP3 OH223335 2.700 9.358 12.975 0.4542 -0.1607 0.4679 22254TIP3 H123336 2.719 9.421 12.906 1.4352 -0.6685 0.2561 22254TIP3 H223337 2.616 9.387 13.012 0.7621 1.1072 0.2105 22255TIP3 OH223338 2.420 2.963 13.489 0.1948 0.4933 0.3636 22255TIP3 H123339 2.477 2.886 13.491 1.8051 1.6373 0.3545 22255TIP3 H223340 2.411 2.984 13.396 0.5923 0.9069 0.4174 22256TIP3 OH223341 5.074 7.705 12.067 -0.6549 0.0776 -0.2654 22256TIP3 H123342 5.145 7.721 12.006 1.1663 1.3961 2.0427 22256TIP3 H223343 5.075 7.610 12.081 -0.0952 -0.0434 -1.0776 22257TIP3 OH223344 0.720 2.073 12.133 -0.0555 0.0275 -0.3440 22257TIP3 H123345 0.795 2.015 12.147 1.5490 2.0161 -0.3526 22257TIP3 H223346 0.730 2.105 12.044 0.1718 1.7440 0.2573 22258TIP3 OH223347 9.946 8.225 13.033 0.2790 -0.1106 -0.9588 22258TIP3 H123348 9.995 8.304 13.054 0.4166 -0.3492 -0.3676 22258TIP3 H223349 9.883 8.252 12.967 2.2038 -0.0970 -2.9149 22259TIP3 OH223350 11.001 10.788 12.251 -0.4397 0.4324 0.0884 22259TIP3 H123351 11.020 10.875 12.287 -1.4895 1.3926 -1.5400 22259TIP3 H223352 10.908 10.791 12.230 -0.3490 -0.8763 -0.5634 22260TIP3 OH223353 3.425 1.663 9.170 0.0410 0.2952 0.4621 22260TIP3 H123354 3.479 1.724 9.220 0.5592 1.4329 -1.4048 22260TIP3 H223355 3.409 1.707 9.086 -2.0300 -0.9090 0.1423 22261TIP3 OH223356 1.373 7.929 3.658 -0.1195 0.3202 -0.3005 22261TIP3 H123357 1.403 7.907 3.746 1.4429 0.6241 -0.7401 22261TIP3 H223358 1.278 7.916 3.661 -0.3633 2.1288 1.9597 22262TIP3 OH223359 5.153 5.764 4.558 0.4787 0.1779 0.3357 22262TIP3 H123360 5.100 5.725 4.488 -0.2753 1.1384 0.3556 22262TIP3 H223361 5.151 5.700 4.629 -3.8258 1.6515 1.8485 22263TIP3 OH223362 2.399 5.309 11.579 0.3419 0.1163 -0.5322 22263TIP3 H123363 2.362 5.230 11.538 0.1919 -0.5876 0.8941 22263TIP3 H223364 2.494 5.299 11.566 0.2414 0.4819 -1.6773 22264TIP3 OH223365 10.814 11.576 13.525 0.3588 -0.5022 -0.2438 22264TIP3 H123366 10.875 11.602 13.594 -0.8807 2.3753 -0.0719 22264TIP3 H223367 10.728 11.600 13.558 -0.7781 -2.9243 -1.1533 22265TIP3 OH223368 11.229 8.265 2.750 -0.4059 -0.0534 -0.2510 22265TIP3 H123369 11.255 8.190 2.696 0.2059 -0.5865 0.7560 22265TIP3 H223370 11.264 8.341 2.704 -0.5104 -0.4291 -0.9707 22266TIP3 OH223371 6.349 9.953 10.292 -0.0901 0.1089 -0.3096 22266TIP3 H123372 6.371 10.039 10.257 -0.7881 0.4035 -0.0288 22266TIP3 H223373 6.409 9.940 10.365 -1.6371 1.4680 1.2846 22267TIP3 OH223374 6.785 3.738 2.974 -0.6954 -0.4026 0.7631 22267TIP3 H123375 6.856 3.801 2.961 -1.4521 0.0115 -1.8177 22267TIP3 H223376 6.828 3.652 2.968 -0.2989 -0.1530 -0.1433 22268TIP3 OH223377 0.904 3.399 0.308 0.5312 0.2760 -0.1635 22268TIP3 H123378 0.837 3.415 0.241 -0.8734 2.5451 1.6544 22268TIP3 H223379 0.854 3.379 0.387 2.0702 0.2077 0.8251 22269TIP3 OH223380 9.569 5.108 12.515 -0.8951 -0.3746 0.3910 22269TIP3 H123381 9.648 5.061 12.490 0.2704 1.2995 0.7676 22269TIP3 H223382 9.553 5.081 12.606 2.5809 3.2741 2.4405 22270TIP3 OH223383 4.909 0.262 0.660 -0.4748 0.4212 0.4522 22270TIP3 H123384 4.932 0.333 0.601 0.7594 -1.2962 -1.2412 22270TIP3 H223385 4.992 0.234 0.699 -0.7636 -0.8076 0.2268 22271TIP3 OH223386 10.801 0.608 3.804 0.3658 -0.2649 -0.0805 22271TIP3 H123387 10.895 0.615 3.815 0.4502 -1.3907 -0.0004 22271TIP3 H223388 10.781 0.659 3.725 1.0013 0.1407 0.0180 22272TIP3 OH223389 1.348 1.278 1.564 0.2179 0.1567 -0.1493 22272TIP3 H123390 1.417 1.316 1.619 0.3016 -2.0464 1.3824 22272TIP3 H223391 1.332 1.192 1.601 -1.0613 -0.7196 -2.5178 22273TIP3 OH223392 8.528 2.432 13.440 0.5729 0.0131 -0.4339 22273TIP3 H123393 8.559 2.412 13.352 1.5732 -1.4530 0.1982 22273TIP3 H223394 8.606 2.465 13.485 0.2511 0.0617 0.0906 22274TIP3 OH223395 9.919 11.597 11.135 -0.3008 0.1180 -0.5050 22274TIP3 H123396 9.996 11.541 11.137 0.6713 1.2295 -2.9801 22274TIP3 H223397 9.938 11.666 11.199 -0.2048 -0.7192 0.3950 22275TIP3 OH223398 9.541 9.071 11.776 0.6720 -0.1617 0.0561 22275TIP3 H123399 9.614 9.093 11.835 1.0251 -1.0500 -0.0183 22275TIP3 H223400 9.467 9.120 11.810 0.9681 -0.3430 1.0092 22276TIP3 OH223401 9.704 4.159 3.410 -0.1330 0.4619 0.5588 22276TIP3 H123402 9.774 4.096 3.392 0.3037 0.7021 1.3580 22276TIP3 H223403 9.697 4.160 3.506 -0.7380 0.9715 0.5130 22277TIP3 OH223404 7.797 4.264 12.718 -0.2705 -0.7215 0.1342 22277TIP3 H123405 7.815 4.346 12.764 1.0103 -0.9613 0.0863 22277TIP3 H223406 7.881 4.218 12.717 0.3344 0.1076 -4.1228 22278TIP3 OH223407 3.055 5.486 0.814 0.0085 0.2923 -0.2534 22278TIP3 H123408 2.981 5.427 0.826 0.1503 0.2349 0.3613 22278TIP3 H223409 3.049 5.547 0.887 -0.2982 1.2222 -1.0317 22279TIP3 OH223410 1.656 0.651 0.567 0.4179 0.1966 -0.4901 22279TIP3 H123411 1.667 0.717 0.636 0.2419 -1.2018 0.9507 22279TIP3 H223412 1.561 0.649 0.552 0.2298 -0.8190 0.6518 22280TIP3 OH223413 7.968 8.569 12.912 0.4174 -0.2641 0.6053 22280TIP3 H123414 8.058 8.535 12.919 -0.0513 -1.7214 -0.0580 22280TIP3 H223415 7.917 8.495 12.882 -1.0442 0.5401 1.0251 22281TIP3 OH223416 4.225 10.228 1.225 -0.1705 -0.0240 -0.8760 22281TIP3 H123417 4.302 10.190 1.182 -0.7548 0.4933 -2.4288 22281TIP3 H223418 4.261 10.276 1.299 0.8322 -1.2687 -0.5044 22282TIP3 OH223419 1.005 7.305 4.181 -0.1309 -0.2857 0.3955 22282TIP3 H123420 1.081 7.345 4.139 -0.6361 1.3035 0.9596 22282TIP3 H223421 0.968 7.374 4.235 -0.2532 -1.8825 2.4678 22283TIP3 OH223422 9.404 5.179 0.328 -0.2830 0.3256 -0.1180 22283TIP3 H123423 9.396 5.236 0.405 0.8585 0.1543 0.1319 22283TIP3 H223424 9.497 5.181 0.305 -0.3218 -0.9932 -0.4545 22284TIP3 OH223425 4.694 2.491 10.449 0.1188 0.3444 -0.1256 22284TIP3 H123426 4.722 2.414 10.400 1.3735 2.0755 -2.3339 22284TIP3 H223427 4.674 2.556 10.382 0.5700 2.4354 1.6555 22285TIP3 OH223428 4.858 8.594 2.207 -0.0536 -0.3490 -0.3138 22285TIP3 H123429 4.772 8.634 2.223 0.0565 -0.0402 -0.4756 22285TIP3 H223430 4.917 8.641 2.265 -0.1674 -1.2748 0.5726 22286TIP3 OH223431 2.619 4.373 12.306 1.1077 -0.6459 0.2018 22286TIP3 H123432 2.619 4.405 12.216 0.7679 0.7942 0.6912 22286TIP3 H223433 2.676 4.433 12.353 -0.5670 0.0802 1.4168 22287TIP3 OH223434 8.710 0.208 10.541 -0.4358 -0.3735 0.3850 22287TIP3 H123435 8.774 0.138 10.527 0.2291 0.5548 -1.6128 22287TIP3 H223436 8.762 0.280 10.577 -0.9381 -0.5716 1.5347 22288TIP3 OH223437 2.188 10.726 1.639 0.4880 0.5292 -0.0237 22288TIP3 H123438 2.221 10.784 1.570 0.2997 2.5090 1.4635 22288TIP3 H223439 2.149 10.785 1.703 -0.4039 -1.3343 1.2258 22289TIP3 OH223440 6.595 9.820 8.414 0.4334 -0.1013 -0.1545 22289TIP3 H123441 6.507 9.850 8.390 0.1445 -0.3304 0.6018 22289TIP3 H223442 6.584 9.729 8.438 0.3733 0.5184 2.4604 22290TIP3 OH223443 11.064 2.208 11.674 -0.2025 -0.1038 -0.4826 22290TIP3 H123444 11.035 2.217 11.583 0.4606 -0.1035 -0.7052 22290TIP3 H223445 11.056 2.296 11.710 0.1444 0.0426 -0.7429 22291TIP3 OH223446 7.394 4.497 3.282 0.5408 -0.4099 0.4895 22291TIP3 H123447 7.459 4.430 3.306 -0.0902 -0.5964 1.7702 22291TIP3 H223448 7.356 4.465 3.201 0.4384 -1.4958 0.9376 22292TIP3 OH223449 11.574 7.196 3.182 0.7857 0.2981 0.0699 22292TIP3 H123450 11.488 7.186 3.142 1.2021 1.4014 -1.1789 22292TIP3 H223451 11.626 7.125 3.146 0.7586 0.4184 -0.2052 22293TIP3 OH223452 11.205 7.422 2.030 -0.1227 -0.2482 -0.2090 22293TIP3 H123453 11.191 7.480 2.105 0.5362 1.9887 -1.7339 22293TIP3 H223454 11.123 7.427 1.981 0.1878 -0.0440 -0.7111 22294TIP3 OH223455 4.324 5.316 1.005 -0.3557 0.1700 0.2253 22294TIP3 H123456 4.311 5.403 1.043 1.9213 0.4989 0.3999 22294TIP3 H223457 4.254 5.263 1.042 -1.2467 1.7119 0.8393 22295TIP3 OH223458 9.471 10.874 10.777 0.0121 0.1946 -0.7806 22295TIP3 H123459 9.527 10.828 10.840 1.6193 1.3348 -1.3329 22295TIP3 H223460 9.414 10.805 10.742 1.1746 -1.0443 -0.3201 22296TIP3 OH223461 10.745 7.450 1.176 0.0886 0.1519 -0.3342 22296TIP3 H123462 10.699 7.441 1.260 -2.9056 -2.4072 -2.0150 22296TIP3 H223463 10.717 7.536 1.143 -1.1620 -0.0793 0.0377 22297TIP3 OH223464 10.477 6.132 4.066 -0.1844 -0.1581 0.7195 22297TIP3 H123465 10.536 6.056 4.060 -0.3015 -0.1902 -0.1113 22297TIP3 H223466 10.447 6.146 3.976 -1.2540 0.0130 1.0909 22298TIP3 OH223467 1.806 8.099 2.561 0.1426 -0.2368 -0.1950 22298TIP3 H123468 1.741 8.031 2.576 -1.5133 1.1258 -0.8909 22298TIP3 H223469 1.878 8.054 2.518 -1.0775 -1.4971 -1.0013 22299TIP3 OH223470 9.825 5.389 9.742 0.2546 0.1575 0.7338 22299TIP3 H123471 9.815 5.479 9.710 0.1061 -0.5663 -1.3505 22299TIP3 H223472 9.919 5.381 9.761 0.8198 -0.1007 -1.8887 22300TIP3 OH223473 9.581 4.088 9.953 -0.2642 0.1020 0.1585 22300TIP3 H123474 9.585 4.097 9.858 -2.2230 -1.2232 -0.1081 22300TIP3 H223475 9.673 4.088 9.981 0.3372 0.6936 -1.6979 22301TIP3 OH223476 7.282 11.630 12.988 0.7678 -0.2390 0.0821 22301TIP3 H123477 7.239 11.679 12.918 -1.8093 -0.6811 1.2170 22301TIP3 H223478 7.341 11.570 12.944 0.0122 0.2278 -1.6318 22302TIP3 OH223479 5.609 9.548 8.605 0.6871 -0.0912 -0.5696 22302TIP3 H123480 5.617 9.592 8.689 0.4361 -0.2857 -0.4439 22302TIP3 H223481 5.585 9.458 8.627 2.1938 -0.5749 -0.7739 22303TIP3 OH223482 9.426 8.667 2.244 -0.3901 -0.4146 0.2526 22303TIP3 H123483 9.339 8.650 2.282 -0.1833 0.1037 0.9729 22303TIP3 H223484 9.417 8.640 2.153 -1.5197 0.2897 0.1348 22304TIP3 OH223485 0.211 10.549 1.513 -0.2874 0.2176 0.0973 22304TIP3 H123486 0.290 10.547 1.566 0.7030 1.1660 -1.2654 22304TIP3 H223487 0.204 10.462 1.475 1.3552 0.7000 -1.4529 22305TIP3 OH223488 10.004 1.951 9.337 -0.2620 0.6735 0.6258 22305TIP3 H123489 9.931 1.957 9.276 -0.3417 -1.4472 0.4416 22305TIP3 H223490 9.972 1.991 9.418 -0.7592 1.9145 -0.1475 22306TIP3 OH223491 5.815 1.568 9.801 -0.3268 0.1585 0.2751 22306TIP3 H123492 5.844 1.523 9.880 0.2931 -0.7072 -0.4085 22306TIP3 H223493 5.854 1.516 9.729 0.4019 1.7795 -0.5515 22307TIP3 OH223494 7.487 3.227 2.742 -0.1971 0.6289 -0.3056 22307TIP3 H123495 7.481 3.317 2.775 2.5987 0.6552 0.3299 22307TIP3 H223496 7.453 3.232 2.653 1.6068 2.7565 -0.9521 22308TIP3 OH223497 3.507 1.763 3.057 -0.1197 -0.0024 0.0839 22308TIP3 H123498 3.536 1.677 3.027 -1.1369 -0.1311 -0.5935 22308TIP3 H223499 3.510 1.818 2.979 -0.0109 0.4278 0.3908 22309TIP3 OH223500 1.599 8.692 11.293 -0.2904 -0.0950 0.0813 22309TIP3 H123501 1.561 8.659 11.211 -0.4912 1.4170 -0.4794 22309TIP3 H223502 1.527 8.739 11.336 -0.5752 -2.0415 1.8548 22310TIP3 OH223503 4.417 9.334 0.585 -0.3600 -0.6968 -0.6196 22310TIP3 H123504 4.403 9.380 0.502 -1.5357 1.1267 0.4894 22310TIP3 H223505 4.470 9.395 0.637 1.2862 -2.2639 -0.3497 22311TIP3 OH223506 9.550 5.593 0.129 0.2448 0.5251 0.6136 22311TIP3 H123507 9.546 5.686 0.106 -0.6314 0.5234 0.7386 22311TIP3 H223508 9.623 5.586 0.190 0.9891 0.9527 -0.1995 22312TIP3 OH223509 2.085 6.967 9.140 0.6037 -0.0210 0.3844 22312TIP3 H123510 2.107 6.875 9.122 -0.9768 -0.0179 -1.8135 22312TIP3 H223511 2.013 6.962 9.203 0.6401 -0.2594 0.4109 22313TIP3 OH223512 9.230 4.592 0.920 0.4530 0.0243 0.0794 22313TIP3 H123513 9.300 4.572 0.983 -0.7978 -0.6330 1.3164 22313TIP3 H223514 9.275 4.595 0.835 1.9488 -0.5885 0.8002 22314TIP3 OH223515 5.035 7.478 2.332 -0.5012 0.4311 0.2356 22314TIP3 H123516 4.968 7.409 2.342 0.6770 -1.0147 -1.1577 22314TIP3 H223517 4.993 7.543 2.276 -1.0917 0.0235 0.1857 22315TIP3 OH223518 1.220 5.233 3.182 0.0510 -0.0217 0.3008 22315TIP3 H123519 1.310 5.199 3.186 0.3603 0.8249 0.6613 22315TIP3 H223520 1.227 5.323 3.213 -0.9888 -0.0602 0.6698 22316TIP3 OH223521 0.597 8.978 10.927 -0.0627 0.6588 -0.5097 22316TIP3 H123522 0.679 8.932 10.905 -0.0463 0.2435 0.3629 22316TIP3 H223523 0.529 8.913 10.910 -0.0194 0.1744 0.9923 22317TIP3 OH223524 8.046 0.228 1.750 0.4081 -0.4516 -0.1064 22317TIP3 H123525 7.995 0.175 1.810 0.1316 -0.0132 0.0514 22317TIP3 H223526 8.129 0.243 1.796 0.4403 -0.6444 -0.1017 22318TIP3 OH223527 1.790 0.157 2.395 0.1123 0.4649 -0.2531 22318TIP3 H123528 1.739 0.198 2.464 0.5547 -0.1170 0.4400 22318TIP3 H223529 1.732 0.090 2.358 0.0088 0.5173 -0.1841 22319TIP3 OH223530 2.151 5.765 12.869 0.1463 -0.6274 -0.0778 22319TIP3 H123531 2.135 5.859 12.857 0.9185 -0.7137 -2.3838 22319TIP3 H223532 2.243 5.753 12.844 1.4011 -1.4527 4.1672 22320TIP3 OH223533 8.994 10.559 1.296 -0.2762 0.0532 -0.2677 22320TIP3 H123534 8.946 10.481 1.326 1.0473 -0.4298 0.7197 22320TIP3 H223535 8.999 10.614 1.374 1.4076 -0.2579 -0.1307 22321TIP3 OH223536 3.448 10.541 12.069 -0.2579 0.5328 0.1914 22321TIP3 H123537 3.429 10.589 11.988 0.8496 1.0740 0.2363 22321TIP3 H223538 3.542 10.551 12.081 -0.4369 0.6243 1.6635 22322TIP3 OH223539 8.405 9.672 10.245 -0.4132 0.2641 0.3389 22322TIP3 H123540 8.366 9.720 10.172 -1.3373 -0.6079 0.2421 22322TIP3 H223541 8.345 9.600 10.262 0.1418 0.0501 1.5189 22323TIP3 OH223542 7.619 10.524 13.105 0.2937 -0.0568 0.0648 22323TIP3 H123543 7.578 10.449 13.149 0.9394 0.6669 2.0293 22323TIP3 H223544 7.553 10.594 13.113 1.0503 0.5457 1.4551 22324TIP3 OH223545 7.741 10.319 9.527 -0.3620 -0.5258 0.1921 22324TIP3 H123546 7.727 10.413 9.539 -0.6438 -0.6603 1.0048 22324TIP3 H223547 7.795 10.312 9.448 -0.5918 0.2977 -0.0414 22325TIP3 OH223548 0.141 1.178 11.033 0.4650 0.2655 -0.2890 22325TIP3 H123549 0.167 1.110 11.094 -0.0226 -0.2467 -0.6388 22325TIP3 H223550 0.175 1.148 10.948 1.2610 1.0356 -0.2525 22326TIP3 OH223551 6.102 10.818 13.354 -0.4899 0.1188 -0.0167 22326TIP3 H123552 6.074 10.905 13.326 -0.2112 0.3737 0.4806 22326TIP3 H223553 6.030 10.760 13.331 -0.1536 0.2649 -1.5397 22327TIP3 OH223554 7.687 8.080 0.720 0.3615 0.0032 -0.3962 22327TIP3 H123555 7.675 8.000 0.669 -1.5400 0.8390 -1.3818 22327TIP3 H223556 7.689 8.050 0.811 -1.5357 -1.1074 -0.6601 22328TIP3 OH223557 6.590 8.889 12.633 0.4887 -0.2456 -0.1836 22328TIP3 H123558 6.501 8.869 12.661 0.0565 -0.2996 -1.5620 22328TIP3 H223559 6.590 8.878 12.538 2.1521 -0.9822 -0.1430 22329TIP3 OH223560 8.813 1.499 10.316 -0.7914 0.1753 -0.0572 22329TIP3 H123561 8.800 1.570 10.380 0.7888 0.2502 0.2188 22329TIP3 H223562 8.878 1.533 10.255 -0.2730 -0.9001 -0.1327 22330TIP3 OH223563 2.286 9.110 11.338 0.8709 0.0223 -0.1440 22330TIP3 H123564 2.236 9.104 11.256 2.3071 0.3598 -1.0793 22330TIP3 H223565 2.282 9.203 11.362 -0.2592 -0.2073 0.6699 22331TIP3 OH223566 1.501 0.150 12.676 -0.5961 -0.0942 0.4499 22331TIP3 H123567 1.414 0.152 12.715 -0.2331 0.4607 1.2800 22331TIP3 H223568 1.560 0.136 12.750 -0.0674 -2.1587 -0.2987 22332TIP3 OH223569 8.447 3.755 3.952 -0.2396 0.0902 0.0882 22332TIP3 H123570 8.415 3.696 3.883 -0.1073 0.2561 -0.1159 22332TIP3 H223571 8.540 3.766 3.932 -0.4582 1.1198 -0.4243 22333TIP3 OH223572 3.880 6.708 9.947 -0.2026 0.5351 -0.4786 22333TIP3 H123573 3.972 6.734 9.940 0.6338 -2.3886 -1.9925 22333TIP3 H223574 3.836 6.757 9.877 0.1395 1.8913 0.2044 22334TIP3 OH223575 2.956 7.194 11.213 0.2286 -0.0595 0.0100 22334TIP3 H123576 2.995 7.187 11.300 -0.7370 -1.3147 0.3577 22334TIP3 H223577 3.017 7.148 11.156 1.5759 1.9418 -0.2544 22335TIP3 OH223578 1.543 2.823 11.197 -0.6243 0.3862 -0.1550 22335TIP3 H123579 1.582 2.836 11.111 0.3879 -0.0503 0.2263 22335TIP3 H223580 1.585 2.744 11.230 -1.8577 -0.1172 0.2624 22336TIP3 OH223581 2.202 4.963 1.088 -0.0976 -0.3416 -0.0439 22336TIP3 H123582 2.166 5.017 1.018 -0.8951 0.8911 1.2525 22336TIP3 H223583 2.161 4.997 1.168 1.3329 -1.1946 1.1077 22337TIP3 OH223584 8.666 6.588 12.258 -0.1361 -0.3037 0.2377 22337TIP3 H123585 8.648 6.504 12.218 -0.7887 1.2332 -2.9818 22337TIP3 H223586 8.753 6.578 12.298 -0.2588 -2.4810 0.0670 22338TIP3 OH223587 2.537 6.657 13.212 0.9084 -0.2886 -0.5501 22338TIP3 H123588 2.476 6.656 13.138 1.4844 0.2660 -1.0426 22338TIP3 H223589 2.492 6.707 13.280 0.0024 -1.5458 -0.1758 22339TIP3 OH223590 7.575 6.138 10.003 -0.4013 -0.5439 0.0630 22339TIP3 H123591 7.558 6.081 10.078 -0.6681 2.1104 2.1622 22339TIP3 H223592 7.523 6.216 10.020 1.6569 1.2947 -1.4755 22340TIP3 OH223593 4.884 6.180 3.355 0.0834 -0.0303 0.0471 22340TIP3 H123594 4.857 6.233 3.430 0.5081 -1.5546 1.3504 22340TIP3 H223595 4.931 6.106 3.394 -2.1824 -2.4628 -1.4503 22341TIP3 OH223596 11.322 4.971 1.865 -0.2417 -0.2408 -0.2969 22341TIP3 H123597 11.384 4.918 1.815 0.5711 2.2363 -2.1447 22341TIP3 H223598 11.237 4.953 1.825 -0.1849 -1.0504 -0.0704 22342TIP3 OH223599 8.749 11.268 0.152 -0.2503 0.3276 0.0152 22342TIP3 H123600 8.837 11.266 0.190 0.0421 1.6965 -0.5337 22342TIP3 H223601 8.764 11.276 0.058 -0.9635 -3.2894 -0.5573 22343TIP3 OH223602 11.153 7.697 10.408 -0.2247 0.4143 0.1664 22343TIP3 H123603 11.232 7.737 10.371 0.7205 -0.2987 1.3276 22343TIP3 H223604 11.089 7.767 10.408 -0.2526 0.5119 -2.5972 22344TIP3 OH223605 9.588 8.675 0.077 0.3230 -0.3123 0.4647 22344TIP3 H123606 9.548 8.753 0.116 0.9125 0.5932 -0.7112 22344TIP3 H223607 9.680 8.699 0.063 0.5222 -1.2312 0.1248 22345TIP3 OH223608 2.533 8.505 8.974 -0.5473 -0.3212 -0.7467 22345TIP3 H123609 2.610 8.559 8.954 -1.2124 1.2221 0.6481 22345TIP3 H223610 2.481 8.506 8.894 -0.7543 1.5377 -0.6360 22346TIP3 OH223611 2.938 10.220 2.067 -0.2786 0.4044 0.4714 22346TIP3 H123612 3.003 10.288 2.085 -1.9281 1.9230 0.9434 22346TIP3 H223613 2.952 10.156 2.137 2.3088 -0.6200 -0.8500 22347TIP3 OH223614 10.488 2.116 12.755 -0.6599 0.2840 -0.0384 22347TIP3 H123615 10.582 2.135 12.758 -0.7544 0.9013 -0.7905 22347TIP3 H223616 10.467 2.116 12.662 -1.2943 -0.4394 0.0986 22348TIP3 OH223617 4.831 11.493 10.369 -0.6543 -0.5418 -0.4150 22348TIP3 H123618 4.772 11.566 10.349 0.4758 0.3410 -0.6583 22348TIP3 H223619 4.901 11.500 10.303 0.1137 -1.0923 0.3154 22349TIP3 OH223620 10.383 8.907 8.772 0.5196 0.2215 0.0588 22349TIP3 H123621 10.471 8.877 8.797 0.7473 1.6411 1.1185 22349TIP3 H223622 10.360 8.854 8.696 1.2932 -1.8661 1.1929 22350TIP3 OH223623 11.603 6.205 0.256 -0.3806 0.2347 0.1953 22350TIP3 H123624 11.573 6.269 0.320 -2.1265 0.8984 -1.2069 22350TIP3 H223625 11.578 6.242 0.172 1.6698 -0.7039 -0.8983 22351TIP3 OH223626 2.545 1.177 9.858 -0.0877 -0.2771 -0.1226 22351TIP3 H123627 2.527 1.144 9.770 -1.1362 0.5881 -0.2490 22351TIP3 H223628 2.628 1.224 9.849 0.5033 -1.3134 -0.3292 22352TIP3 OH223629 7.539 4.904 0.893 -0.4183 -0.2073 0.2413 22352TIP3 H123630 7.602 4.911 0.822 0.4375 0.1612 1.0224 22352TIP3 H223631 7.547 4.814 0.924 -0.9716 -0.4421 -0.2837 22353TIP3 OH223632 5.005 8.290 10.733 0.1725 -0.0112 0.7139 22353TIP3 H123633 4.956 8.255 10.659 -0.9629 -0.7229 1.7674 22353TIP3 H223634 5.097 8.272 10.712 -0.1184 -0.1687 -0.5152 22354TIP3 OH223635 5.578 1.332 12.924 0.3900 -0.6282 0.0287 22354TIP3 H123636 5.489 1.324 12.888 0.1100 0.7304 0.3697 22354TIP3 H223637 5.597 1.245 12.959 -1.5707 -0.4644 1.6587 22355TIP3 OH223638 0.056 5.740 11.562 0.2461 0.2026 -0.1001 22355TIP3 H123639 0.008 5.822 11.546 -1.6537 -0.5633 1.2889 22355TIP3 H223640 0.139 5.769 11.600 0.1599 1.5151 -0.8311 22356TIP3 OH223641 3.568 9.828 4.722 0.1500 0.1422 0.0586 22356TIP3 H123642 3.495 9.814 4.782 0.4820 0.2601 0.4973 22356TIP3 H223643 3.564 9.755 4.660 0.6003 -0.7346 1.0323 22357TIP3 OH223644 2.097 2.398 9.890 -0.0037 -0.4224 0.4158 22357TIP3 H123645 2.087 2.446 9.972 -0.4756 0.7212 -0.2838 22357TIP3 H223646 2.185 2.418 9.860 -0.4827 0.7623 -0.3004 22358TIP3 OH223647 10.509 9.915 4.061 -0.1028 0.0644 -0.4480 22358TIP3 H123648 10.482 9.927 4.152 0.8084 -0.7796 -0.0462 22358TIP3 H223649 10.588 9.968 4.052 -0.2811 0.2708 -0.7886 22359TIP3 OH223650 11.427 5.231 10.391 -0.0906 -0.3794 -0.0590 22359TIP3 H123651 11.463 5.307 10.437 -2.7217 0.9073 0.0545 22359TIP3 H223652 11.383 5.179 10.460 -0.3612 -0.7234 -0.4817 22360TIP3 OH223653 8.198 10.316 8.172 -0.0626 -0.0101 0.5106 22360TIP3 H123654 8.184 10.390 8.112 -2.0551 -2.6649 -2.6651 22360TIP3 H223655 8.127 10.255 8.151 1.3933 -2.8183 3.0203 22361TIP3 OH223656 8.901 6.341 10.395 -0.1761 0.5918 -0.2734 22361TIP3 H123657 8.891 6.340 10.300 0.4659 -0.9260 -0.3604 22361TIP3 H223658 8.948 6.422 10.414 0.8466 0.2842 -1.4054 22362TIP3 OH223659 8.833 5.689 2.161 0.3968 -0.5858 -0.0850 22362TIP3 H123660 8.782 5.768 2.142 -2.2104 -2.4468 -1.4544 22362TIP3 H223661 8.869 5.663 2.076 2.7981 0.0316 0.6612 22363TIP3 OH223662 8.649 2.031 0.985 -0.1682 -0.1976 0.2110 22363TIP3 H123663 8.712 2.086 0.939 -1.1187 1.2006 0.5176 22363TIP3 H223664 8.702 1.973 1.039 0.8733 0.5800 0.0469 22364TIP3 OH223665 4.019 9.477 13.251 0.1822 0.2320 0.1602 22364TIP3 H123666 4.059 9.547 13.302 -0.6223 -0.6536 2.1243 22364TIP3 H223667 4.090 9.415 13.235 0.2257 -0.0293 1.2602 22365TIP3 OH223668 3.061 1.156 1.349 -0.3404 0.2225 -0.0293 22365TIP3 H123669 3.098 1.138 1.262 -0.4106 -0.9601 0.1654 22365TIP3 H223670 2.968 1.134 1.340 -0.0803 -1.3073 0.7019 22366TIP3 OH223671 6.550 3.971 2.848 -0.9685 0.3598 0.3490 22366TIP3 H123672 6.621 3.964 2.785 -2.2681 0.9826 -1.2705 22366TIP3 H223673 6.592 3.966 2.933 0.8192 -0.8476 -0.5609 22367TIP3 OH223674 10.904 0.723 12.259 0.2219 -0.1293 -0.5503 22367TIP3 H123675 10.820 0.680 12.271 0.3482 0.2388 2.7580 22367TIP3 H223676 10.885 0.816 12.269 0.8085 0.1012 -1.4835 22368TIP3 OH223677 0.352 7.805 1.287 0.6852 -0.2203 -0.0222 22368TIP3 H123678 0.359 7.782 1.380 0.9063 -0.8579 -0.1910 22368TIP3 H223679 0.373 7.898 1.284 -2.7720 0.7508 1.0215 22369TIP3 OH223680 5.344 1.661 10.611 -0.0450 -0.0640 0.2364 22369TIP3 H123681 5.258 1.661 10.654 0.3979 -1.2633 1.1675 22369TIP3 H223682 5.381 1.575 10.632 1.5465 0.5782 0.1492 22370TIP3 OH223683 6.417 3.654 11.833 -0.8862 -0.5168 -0.5921 22370TIP3 H123684 6.433 3.701 11.751 -0.9181 0.1901 -0.2020 22370TIP3 H223685 6.494 3.673 11.887 0.1514 -2.6977 -1.2111 22371TIP3 OH223686 1.362 10.981 0.067 0.4299 -0.3501 -0.3001 22371TIP3 H123687 1.415 11.036 0.125 -0.3995 -1.3937 1.5220 22371TIP3 H223688 1.279 11.026 0.059 -0.4691 -1.5382 1.6866 22372TIP3 OH223689 10.977 1.607 9.903 0.5451 0.1867 0.2616 22372TIP3 H123690 10.906 1.564 9.853 1.3455 -0.9835 0.0887 22372TIP3 H223691 10.996 1.546 9.974 1.3950 0.4869 0.2933 22373TIP3 OH223692 0.962 0.978 9.200 0.2666 -0.3187 0.7318 22373TIP3 H123693 1.047 0.950 9.167 0.2376 -0.4827 0.7974 22373TIP3 H223694 0.977 1.066 9.234 -0.0007 0.4272 -0.9607 22374TIP3 OH223695 3.589 4.744 12.357 -0.1943 0.8013 -0.3238 22374TIP3 H123696 3.548 4.827 12.333 -2.3426 -0.5211 -1.5196 22374TIP3 H223697 3.562 4.683 12.289 0.1773 -1.2317 1.2390 22375TIP3 OH223698 10.639 2.749 11.252 0.0585 0.0966 0.1054 22375TIP3 H123699 10.566 2.792 11.297 0.5782 0.0357 1.0320 22375TIP3 H223700 10.695 2.820 11.223 -0.5275 0.1627 -0.9248 22376TIP3 OH223701 2.002 8.508 2.560 -0.2079 -0.1083 -0.0963 22376TIP3 H123702 1.919 8.464 2.544 -0.6004 0.6431 -0.1795 22376TIP3 H223703 2.021 8.554 2.478 0.1456 -0.0493 0.0153 22377TIP3 OH223704 10.793 9.733 13.612 -0.0865 -0.0565 -0.0347 22377TIP3 H123705 10.711 9.771 13.582 -0.3050 -0.7539 -0.3537 22377TIP3 H223706 10.854 9.749 13.541 0.6781 2.3784 1.0743 22378TIP3 OH223707 1.533 2.010 11.462 0.6949 -0.4982 0.1686 22378TIP3 H123708 1.531 1.975 11.373 1.3905 -1.8758 0.6714 22378TIP3 H223709 1.616 2.057 11.468 1.1646 -1.3370 0.4107 22379TIP3 OH223710 11.303 8.177 13.446 0.2333 -0.1705 0.5893 22379TIP3 H123711 11.390 8.200 13.478 -0.3070 -0.5721 2.5091 22379TIP3 H223712 11.246 8.248 13.476 -0.2465 -0.3367 0.0968 22380TIP3 OH223713 10.752 11.587 10.499 -0.6827 -0.0502 -0.0064 22380TIP3 H123714 10.824 11.547 10.548 -0.5593 -0.5766 -0.5942 22380TIP3 H223715 10.789 11.603 10.412 -0.9391 0.7312 0.0272 22381TIP3 OH223716 4.476 1.338 4.790 0.4006 0.2393 0.0794 22381TIP3 H123717 4.569 1.317 4.798 0.3178 -0.1750 -0.0430 22381TIP3 H223718 4.431 1.254 4.799 0.1136 0.2341 -1.1720 22382TIP3 OH223719 7.897 4.772 13.291 -0.0616 -0.2882 0.1028 22382TIP3 H123720 7.987 4.748 13.270 -0.4437 -2.1156 0.4159 22382TIP3 H223721 7.904 4.821 13.374 0.5643 -1.1709 0.5854 22383TIP3 OH223722 1.014 4.722 13.283 0.1709 -0.2964 -0.0924 22383TIP3 H123723 1.031 4.710 13.190 -0.4724 2.2523 -0.6170 22383TIP3 H223724 1.037 4.638 13.323 0.1188 -1.5729 -2.5669 22384TIP3 OH223725 5.780 0.289 11.777 0.8524 -0.0742 -0.1911 22384TIP3 H123726 5.856 0.242 11.811 0.0656 -1.4538 -0.2458 22384TIP3 H223727 5.802 0.306 11.685 0.6279 -1.5859 -0.5583 22385TIP3 OH223728 3.136 5.091 0.218 -0.3736 0.1655 0.4021 22385TIP3 H123729 3.154 5.119 0.129 1.4562 -0.9897 0.3623 22385TIP3 H223730 3.184 5.153 0.273 -0.2906 0.0003 0.5158 22386TIP3 OH223731 3.636 0.037 1.917 0.9829 -0.5114 0.5098 22386TIP3 H123732 3.556 0.016 1.869 0.2282 -1.5324 2.1390 22386TIP3 H223733 3.698 0.066 1.849 -0.0583 -1.7727 -1.0511 22387TIP3 OH223734 6.760 5.271 10.493 -0.3539 0.4149 -0.3008 22387TIP3 H123735 6.825 5.204 10.471 -1.3832 -0.9218 0.5250 22387TIP3 H223736 6.726 5.243 10.578 -2.5972 0.5902 -1.0768 22388TIP3 OH223737 9.611 11.151 1.255 0.4421 0.2693 -0.1432 22388TIP3 H123738 9.606 11.056 1.269 -2.2895 0.3749 0.0650 22388TIP3 H223739 9.521 11.177 1.236 1.2945 2.7069 -1.1732 22389TIP3 OH223740 10.157 8.900 9.845 -0.0514 0.1634 -0.3572 22389TIP3 H123741 10.239 8.852 9.835 1.4026 2.2345 0.9710 22389TIP3 H223742 10.179 8.976 9.899 -3.0999 0.2047 1.0326 22390TIP3 OH223743 9.873 3.361 3.374 0.0263 0.0123 0.0248 22390TIP3 H123744 9.874 3.325 3.285 -2.5062 0.2558 -0.1583 22390TIP3 H223745 9.791 3.329 3.412 -1.0109 3.2969 0.8201 22391TIP3 OH223746 11.036 8.099 11.995 0.4913 -0.1197 -0.2852 22391TIP3 H123747 11.112 8.154 11.973 -0.1378 1.3100 0.9280 22391TIP3 H223748 11.010 8.059 11.912 0.5914 1.9367 -1.3649 22392TIP3 OH223749 0.653 10.178 11.501 0.0572 -0.1138 0.4753 22392TIP3 H123750 0.695 10.209 11.421 1.0662 -0.0890 0.9925 22392TIP3 H223751 0.564 10.153 11.474 0.5790 -0.7311 -0.7820 22393TIP3 OH223752 4.710 8.948 2.784 0.5029 0.4041 0.1994 22393TIP3 H123753 4.741 9.038 2.796 1.6438 -0.0665 0.9340 22393TIP3 H223754 4.761 8.897 2.846 0.1664 -0.8188 -0.5095 22394TIP3 OH223755 10.211 6.678 12.270 0.5842 0.4951 0.0356 22394TIP3 H123756 10.147 6.609 12.286 1.1305 0.0897 0.4781 22394TIP3 H223757 10.181 6.751 12.324 0.9079 0.0501 0.8222 22395TIP3 OH223758 1.612 0.456 0.187 -0.1737 0.1608 0.0139 22395TIP3 H123759 1.647 0.545 0.197 -0.3699 0.3362 -0.7611 22395TIP3 H223760 1.548 0.463 0.116 0.9627 -0.9103 -1.1810 22396TIP3 OH223761 9.292 8.553 10.767 0.2167 0.2638 0.3089 22396TIP3 H123762 9.266 8.464 10.746 0.0946 0.1956 0.7376 22396TIP3 H223763 9.385 8.557 10.745 -0.0346 0.3797 -0.8150 22397TIP3 OH223764 8.700 10.897 11.287 -0.8802 0.0991 -0.0564 22397TIP3 H123765 8.771 10.945 11.245 0.0970 -1.8011 -0.6772 22397TIP3 H223766 8.687 10.943 11.371 -0.1212 1.5157 -0.6752 22398TIP3 OH223767 10.751 9.966 11.446 0.2976 0.1481 0.4490 22398TIP3 H123768 10.784 10.021 11.375 -1.5676 2.4228 1.2274 22398TIP3 H223769 10.814 9.978 11.518 -0.2159 1.5135 0.6912 22399TIP3 OH223770 3.143 3.042 2.843 0.0289 0.3428 0.2020 22399TIP3 H123771 3.217 3.064 2.899 0.1470 -0.0539 0.2052 22399TIP3 H223772 3.066 3.051 2.899 -0.1351 2.7374 -0.3258 22400TIP3 OH223773 6.653 2.142 0.167 -0.4193 -0.3233 -0.2888 22400TIP3 H123774 6.566 2.112 0.144 -1.1563 -0.2180 2.0835 22400TIP3 H223775 6.692 2.171 0.085 -2.4410 -0.7818 -1.4545 22401TIP3 OH223776 1.385 2.740 1.603 0.7025 -0.4123 0.0509 22401TIP3 H123777 1.459 2.801 1.606 -0.6180 1.2224 1.4688 22401TIP3 H223778 1.311 2.794 1.577 -0.3705 -1.6087 0.5347 22402TIP3 OH223779 9.705 9.483 3.323 0.0423 0.1407 0.2834 22402TIP3 H123780 9.797 9.473 3.347 0.0311 0.7373 0.5756 22402TIP3 H223781 9.698 9.440 3.237 1.2403 2.5161 -1.1200 22403TIP3 OH223782 8.324 0.117 9.956 0.5463 0.2791 -0.3343 22403TIP3 H123783 8.334 0.174 10.032 -0.9832 -0.2809 0.3193 22403TIP3 H223784 8.229 0.114 9.940 0.6804 -1.2104 -1.0238 22404TIP3 OH223785 9.480 1.293 13.094 0.1559 0.0648 0.0800 22404TIP3 H123786 9.434 1.282 13.177 0.0725 -1.6000 -0.1643 22404TIP3 H223787 9.411 1.298 13.028 0.2647 -0.5970 -0.0915 22405TIP3 OH223788 0.168 4.351 8.100 -0.0012 -0.2044 -0.4717 22405TIP3 H123789 0.204 4.290 8.035 1.6170 -0.3501 0.5087 22405TIP3 H223790 0.245 4.391 8.140 -1.0077 1.5994 -0.2337 22406TIP3 OH223791 8.694 10.206 12.783 -0.4299 0.0493 -0.2855 22406TIP3 H123792 8.712 10.155 12.704 -0.0746 -2.3124 1.2394 22406TIP3 H223793 8.777 10.208 12.830 -0.5482 1.7229 -0.0701 22407TIP3 OH223794 2.035 2.937 10.498 0.1749 -0.2647 0.1468 22407TIP3 H123795 1.959 2.981 10.460 -0.4148 -0.6522 0.8417 22407TIP3 H223796 2.109 2.993 10.476 -0.2844 0.0360 -0.6875 22408TIP3 OH223797 3.053 0.530 11.983 0.1462 0.3665 0.2268 22408TIP3 H123798 2.960 0.544 12.000 0.1411 0.5607 0.0510 22408TIP3 H223799 3.090 0.503 12.067 -0.2815 -0.8470 0.0558 22409TIP3 OH223800 1.571 0.864 4.353 -1.0647 0.4236 0.2551 22409TIP3 H123801 1.646 0.879 4.411 -0.5455 -1.6016 0.2121 22409TIP3 H223802 1.518 0.943 4.361 1.2661 2.1186 -0.0277 22410TIP3 OH223803 11.628 5.629 0.851 -0.1017 -0.8318 0.3429 22410TIP3 H123804 11.563 5.626 0.922 -0.6228 1.3553 0.0138 22410TIP3 H223805 11.575 5.639 0.771 0.5774 -1.1930 -0.1641 22411TIP3 OH223806 3.839 6.321 5.226 -0.0400 -0.3022 0.6415 22411TIP3 H123807 3.892 6.276 5.292 -1.4121 -1.5728 0.9528 22411TIP3 H223808 3.749 6.312 5.258 -0.6889 -0.4921 -1.1212 22412TIP3 OH223809 4.176 0.369 4.996 -0.4066 0.9135 0.0596 22412TIP3 H123810 4.123 0.439 5.033 1.1729 0.4016 3.8742 22412TIP3 H223811 4.140 0.289 5.034 0.4996 0.1272 -0.6671 22413TIP3 OH223812 10.292 0.844 8.264 -0.6776 -0.1371 0.1900 22413TIP3 H123813 10.341 0.770 8.228 0.1939 0.7599 -0.5373 22413TIP3 H223814 10.319 0.849 8.356 1.2553 0.8298 -0.3941 22414TIP3 OH223815 9.292 3.181 13.560 0.4177 0.0026 -0.0004 22414TIP3 H123816 9.249 3.097 13.575 -0.3709 0.2980 -0.5548 22414TIP3 H223817 9.226 3.235 13.517 1.1673 0.6483 -0.3727 22415TIP3 OH223818 10.665 5.788 10.305 0.0312 -0.0619 -0.2071 22415TIP3 H123819 10.599 5.720 10.300 -1.9154 1.6879 0.2397 22415TIP3 H223820 10.743 5.744 10.338 -1.1182 -2.0543 0.0101 22416TIP3 OH223821 9.587 10.698 12.133 -0.2865 0.1750 0.0180 22416TIP3 H123822 9.501 10.730 12.103 0.2299 1.5752 -0.0355 22416TIP3 H223823 9.613 10.634 12.067 -0.8944 0.4030 -0.4546 22417TIP3 OH223824 10.646 0.870 11.642 0.3790 0.5449 -0.1894 22417TIP3 H123825 10.641 0.900 11.551 1.3203 -0.1661 -0.4865 22417TIP3 H223826 10.578 0.920 11.688 -1.4939 -0.4932 -1.6729 22418TIP3 OH223827 9.989 11.139 12.452 -0.1504 -0.1254 0.1920 22418TIP3 H123828 9.960 11.189 12.375 -2.3719 -0.7987 0.5360 22418TIP3 H223829 9.995 11.204 12.522 -1.3494 -0.0409 0.2250 22419TIP3 OH223830 1.728 4.519 12.448 0.0002 0.2929 0.2058 22419TIP3 H123831 1.751 4.585 12.513 -1.4125 -0.6815 1.7816 22419TIP3 H223832 1.644 4.549 12.413 0.2658 0.2836 -0.4496 22420TIP3 OH223833 5.029 11.140 11.264 0.1410 -0.6254 0.2992 22420TIP3 H123834 5.098 11.130 11.198 0.2011 0.2268 0.2208 22420TIP3 H223835 4.991 11.052 11.272 -1.2820 -0.3661 -2.4029 22421TIP3 OH223836 4.413 1.792 11.524 0.3013 0.1132 -0.2869 22421TIP3 H123837 4.425 1.825 11.435 -0.8245 2.1078 0.2505 22421TIP3 H223838 4.475 1.843 11.577 0.9001 -0.9990 0.1232 22422TIP3 OH223839 11.580 2.946 1.184 -0.1383 0.1746 -0.2861 22422TIP3 H123840 11.553 3.023 1.234 -0.7163 1.7069 -2.7794 22422TIP3 H223841 11.669 2.965 1.155 -0.2066 -0.1632 -0.7479 22423TIP3 OH223842 2.018 10.736 0.897 0.1768 0.0249 -0.3542 22423TIP3 H123843 1.925 10.715 0.898 0.4244 -1.1922 -0.9086 22423TIP3 H223844 2.044 10.726 0.806 0.5238 2.0324 -0.5306 22424TIP3 OH223845 7.759 7.009 2.416 0.6921 -0.2792 -0.1415 22424TIP3 H123846 7.692 7.045 2.358 -1.3993 2.1541 3.4712 22424TIP3 H223847 7.728 6.921 2.437 -1.4960 0.7714 1.4071 22425TIP3 OH223848 11.419 8.869 10.524 -0.1495 -0.3889 0.0641 22425TIP3 H123849 11.439 8.928 10.597 -1.5835 -1.7472 1.6611 22425TIP3 H223850 11.387 8.926 10.455 1.5153 0.9816 0.3555 22426TIP3 OH223851 6.550 3.930 2.211 -0.2141 -0.2589 -0.2178 22426TIP3 H123852 6.628 3.893 2.253 0.1536 -0.9607 -1.4699 22426TIP3 H223853 6.519 3.861 2.152 -0.6986 0.7002 -1.1198 22427TIP3 OH223854 1.761 3.178 0.404 -0.5335 0.1013 -0.9808 22427TIP3 H123855 1.741 3.091 0.368 -0.4165 -2.2213 3.7550 22427TIP3 H223856 1.685 3.199 0.458 -0.0071 2.3750 -1.0473 22428TIP3 OH223857 6.442 0.829 4.268 -0.3776 0.1485 -0.8044 22428TIP3 H123858 6.449 0.845 4.362 0.0070 -0.9862 -0.6250 22428TIP3 H223859 6.349 0.838 4.249 -0.2941 1.7870 -0.6000 22429TIP3 OH223860 9.087 11.477 12.562 -0.2527 0.2467 -0.0966 22429TIP3 H123861 9.127 11.553 12.521 1.7753 -0.5559 0.2952 22429TIP3 H223862 9.148 11.452 12.631 -0.9208 -1.6570 -0.1461 22430TIP3 OH223863 4.303 6.098 1.401 0.3359 -0.5208 -0.4006 22430TIP3 H123864 4.301 6.192 1.416 -1.1629 -0.5252 -0.4268 22430TIP3 H223865 4.374 6.085 1.339 1.2131 0.4636 0.3627 22431TIP3 OH223866 9.091 9.456 3.060 -0.5059 -0.6096 0.3030 22431TIP3 H123867 9.068 9.439 2.969 -3.3606 0.0852 0.7866 22431TIP3 H223868 9.064 9.377 3.107 0.4172 -0.7380 0.6361 22432TIP3 OH223869 2.115 8.877 2.633 0.1365 0.3019 -0.4499 22432TIP3 H123870 2.160 8.900 2.552 1.7670 -3.1386 -0.7198 22432TIP3 H223871 2.085 8.787 2.619 -2.0161 0.5641 1.8139 22433TIP3 OH223872 4.291 3.843 1.080 -0.4128 -0.3621 0.2513 22433TIP3 H123873 4.208 3.813 1.119 0.4757 -2.1618 0.8661 22433TIP3 H223874 4.264 3.897 1.006 -2.1425 0.2977 1.2827 22434TIP3 OH223875 9.218 5.272 3.271 0.0788 -0.5233 0.0658 22434TIP3 H123876 9.294 5.328 3.289 -0.4549 0.2583 -0.0857 22434TIP3 H223877 9.149 5.333 3.247 -0.9698 -1.1261 1.4183 22435TIP3 OH223878 7.652 6.740 4.723 -0.7049 0.6450 -0.1866 22435TIP3 H123879 7.566 6.742 4.764 -0.9312 -0.4606 -0.5761 22435TIP3 H223880 7.669 6.647 4.708 0.6592 0.8298 0.0996 22436TIP3 OH223881 0.821 7.924 13.455 0.3788 -0.2792 -0.6196 22436TIP3 H123882 0.728 7.908 13.440 0.7255 -2.2976 -0.9841 22436TIP3 H223883 0.860 7.921 13.367 0.8959 -0.3585 -0.3920 22437TIP3 OH223884 5.261 5.986 9.130 -0.3684 0.1181 -0.1321 22437TIP3 H123885 5.305 5.986 9.215 1.4595 1.5336 -1.0084 22437TIP3 H223886 5.285 5.902 9.090 1.1947 0.6623 -0.3935 22438TIP3 OH223887 5.023 11.267 11.778 -0.9478 0.1050 -0.2905 22438TIP3 H123888 5.063 11.345 11.740 -0.6912 -1.0266 -2.5098 22438TIP3 H223889 4.951 11.300 11.831 -0.1943 1.8815 -0.3049 22439TIP3 OH223890 8.729 0.128 4.274 0.3572 0.2338 0.5695 22439TIP3 H123891 8.738 0.194 4.205 0.9798 0.9993 1.3728 22439TIP3 H223892 8.637 0.102 4.271 -0.1203 1.8283 0.8665 22440TIP3 OH223893 3.598 1.917 11.890 0.5517 0.4593 0.5868 22440TIP3 H123894 3.524 1.967 11.855 1.3172 -0.3860 -2.5717 22440TIP3 H223895 3.560 1.866 11.961 -1.8439 0.3331 -0.6600 22441TIP3 OH223896 5.596 10.793 11.173 0.2256 0.5558 0.1579 22441TIP3 H123897 5.532 10.737 11.217 -1.3175 0.1456 -2.3823 22441TIP3 H223898 5.564 10.798 11.082 3.0247 1.5437 -0.8642 22442TIP3 OH223899 0.682 2.288 11.644 -0.0550 -0.1662 0.1229 22442TIP3 H123900 0.702 2.201 11.678 0.8077 0.2463 0.6789 22442TIP3 H223901 0.593 2.279 11.609 0.0177 -1.2646 0.1769 22443TIP3 OH223902 6.829 7.369 11.580 0.0260 0.3677 -0.1971 22443TIP3 H123903 6.795 7.280 11.573 2.0859 -0.5811 1.0211 22443TIP3 H223904 6.844 7.396 11.489 2.8687 -2.0229 -0.5683 22444TIP3 OH223905 6.543 1.923 12.616 0.2582 -0.0686 0.5239 22444TIP3 H123906 6.577 1.921 12.705 0.6349 -0.3655 0.3802 22444TIP3 H223907 6.477 1.992 12.617 -0.3283 -0.6345 1.2325 22445TIP3 OH223908 9.101 1.699 9.350 0.4119 -0.0488 0.5436 22445TIP3 H123909 9.067 1.666 9.434 -1.6318 -1.5303 -0.7670 22445TIP3 H223910 9.190 1.726 9.369 -0.2242 0.3823 3.3605 22446TIP3 OH223911 9.882 5.063 8.957 0.3616 -1.0088 -0.1273 22446TIP3 H123912 9.870 5.038 8.866 2.4078 1.3696 -1.1653 22446TIP3 H223913 9.912 4.983 9.001 0.9964 -1.7970 -1.9276 22447TIP3 OH223914 1.110 5.888 1.335 0.1518 0.2664 -0.1713 22447TIP3 H123915 1.083 5.975 1.307 2.1878 1.0576 0.1507 22447TIP3 H223916 1.034 5.854 1.383 -0.8336 1.6652 -0.6577 22448TIP3 OH223917 9.478 1.274 11.808 -0.1839 0.0607 0.4227 22448TIP3 H123918 9.495 1.181 11.792 -3.1373 -0.8660 1.8402 22448TIP3 H223919 9.397 1.292 11.760 0.6415 2.1280 -0.3064 22449TIP3 OH223920 9.507 6.412 13.486 -0.5668 0.5348 -0.2708 22449TIP3 H123921 9.582 6.443 13.537 -0.3989 -0.4993 0.1468 22449TIP3 H223922 9.545 6.390 13.401 -0.0512 -1.4054 0.3994 22450TIP3 OH223923 10.239 10.329 13.095 -0.1444 -0.4757 -0.2500 22450TIP3 H123924 10.209 10.252 13.144 -1.5355 -0.3256 -0.8177 22450TIP3 H223925 10.304 10.294 13.033 0.3496 -0.9370 0.5076 22451TIP3 OH223926 3.069 7.443 10.537 -0.4179 0.1132 -0.3554 22451TIP3 H123927 3.002 7.495 10.582 -0.1256 0.0106 0.2077 22451TIP3 H223928 3.038 7.353 10.545 0.2720 -0.0525 0.8082 22452TIP3 OH223929 4.976 2.065 3.444 -0.3707 -0.2825 -0.4153 22452TIP3 H123930 4.882 2.075 3.451 -0.4346 -0.3752 -1.0281 22452TIP3 H223931 4.990 1.972 3.426 -0.1093 -0.4084 0.4074 22453TIP3 OH223932 8.659 10.863 0.316 -0.4789 -0.2020 -0.7579 22453TIP3 H123933 8.635 10.846 0.407 -1.2284 -0.1254 -0.9365 22453TIP3 H223934 8.614 10.945 0.295 1.8502 1.2845 -0.3693 22454TIP3 OH223935 6.345 1.066 10.363 0.2178 -0.2614 -0.0689 22454TIP3 H123936 6.419 1.007 10.349 0.7599 0.2160 0.7061 22454TIP3 H223937 6.385 1.152 10.376 -0.4619 -0.0164 0.4823 22455TIP3 OH223938 0.017 5.863 4.793 -0.3041 0.0958 0.6006 22455TIP3 H123939 0.059 5.807 4.728 -2.4201 -1.8066 0.7120 22455TIP3 H223940 -0.050 5.910 4.744 -0.4767 0.2915 1.0231 22456TIP3 OH223941 10.490 9.458 4.561 -0.4791 0.0375 -0.1704 22456TIP3 H123942 10.490 9.389 4.626 0.1421 0.2325 0.0485 22456TIP3 H223943 10.409 9.507 4.578 -0.5924 -0.2377 0.1004 22457TIP3 OH223944 11.347 6.877 11.431 0.2431 0.3140 -0.3201 22457TIP3 H123945 11.349 6.945 11.363 0.7863 0.7590 0.1269 22457TIP3 H223946 11.414 6.905 11.494 -0.3095 -0.0488 0.4368 22458TIP3 OH223947 0.107 1.367 13.264 0.3411 -0.0610 0.2971 22458TIP3 H123948 0.191 1.408 13.243 0.9098 -0.9639 0.7909 22458TIP3 H223949 0.090 1.308 13.190 -0.1788 0.5767 -0.1093 22459TIP3 OH223950 9.500 10.006 11.262 -0.2695 0.3633 -0.3807 22459TIP3 H123951 9.459 9.994 11.348 0.3913 -1.0741 -0.2331 22459TIP3 H223952 9.582 10.053 11.281 -0.1426 0.0819 -0.2303 22460TIP3 OH223953 5.481 9.089 1.815 0.1225 -0.1883 0.5568 22460TIP3 H123954 5.424 9.095 1.892 -1.2174 -1.7179 -0.2508 22460TIP3 H223955 5.540 9.017 1.834 0.9097 0.5067 0.8158 22461TIP3 OH223956 6.977 9.687 3.085 -0.2317 -0.6035 -0.8282 22461TIP3 H123957 7.031 9.765 3.099 -2.2359 0.4371 2.2939 22461TIP3 H223958 7.012 9.622 3.145 -0.1820 -1.2265 -1.5200 22462TIP3 OH223959 7.770 8.120 10.530 0.4243 -0.0357 -0.0471 22462TIP3 H123960 7.821 8.146 10.454 -1.9470 1.6328 -1.1932 22462TIP3 H223961 7.791 8.186 10.596 2.6721 -1.6222 0.9727 22463TIP3 OH223962 5.500 0.793 1.880 0.2663 0.3777 -0.1770 22463TIP3 H123963 5.442 0.827 1.812 2.3929 0.1143 -2.2401 22463TIP3 H223964 5.513 0.867 1.939 -0.1253 1.2108 -1.1093 22464TIP3 OH223965 8.846 0.259 8.331 0.1998 0.5524 0.2176 22464TIP3 H123966 8.883 0.348 8.336 -1.5766 1.4688 -1.7560 22464TIP3 H223967 8.752 0.272 8.339 -0.4437 -0.6980 -3.5457 22465TIP3 OH223968 1.158 3.700 3.750 0.0873 0.8222 0.5055 22465TIP3 H123969 1.161 3.727 3.658 0.8669 0.9370 0.5574 22465TIP3 H223970 1.112 3.617 3.749 -0.0963 0.9280 0.0326 22466TIP3 OH223971 2.721 9.170 3.031 0.5706 0.2049 0.7602 22466TIP3 H123972 2.736 9.080 3.059 -1.7504 -0.2991 0.5736 22466TIP3 H223973 2.699 9.217 3.111 -1.7216 -0.2477 0.4600 22467TIP3 OH223974 9.240 4.617 12.797 -0.1005 -0.0351 0.0436 22467TIP3 H123975 9.248 4.709 12.773 0.2573 0.0997 0.6582 22467TIP3 H223976 9.286 4.570 12.727 2.1077 0.4353 1.0743 22468TIP3 OH223977 1.787 1.856 9.441 0.4147 0.6405 0.0096 22468TIP3 H123978 1.693 1.871 9.431 0.5423 1.1855 -0.3564 22468TIP3 H223979 1.799 1.763 9.419 -0.4398 -0.2330 2.7475 22469TIP3 OH223980 0.857 7.371 0.364 -0.1241 0.2090 -0.3334 22469TIP3 H123981 0.842 7.322 0.283 -0.3096 -1.8360 0.8743 22469TIP3 H223982 0.771 7.374 0.406 0.8036 -3.6860 2.3493 22470TIP3 OH223983 1.218 3.374 0.687 0.5626 -0.1682 -0.0495 22470TIP3 H123984 1.194 3.456 0.644 -2.0177 -0.1850 1.1723 22470TIP3 H223985 1.306 3.354 0.654 1.1668 2.9195 -0.5874 22471TIP3 OH223986 5.431 8.076 3.596 0.0727 -0.5574 -0.1351 22471TIP3 H123987 5.446 8.025 3.516 0.4312 -0.0334 -0.4117 22471TIP3 H223988 5.341 8.109 3.587 0.3712 0.1400 -0.7017 22472TIP3 OH223989 0.480 9.225 3.775 -0.0999 1.2858 -0.2604 22472TIP3 H123990 0.554 9.200 3.719 0.6049 -2.0674 1.8887 22472TIP3 H223991 0.510 9.304 3.820 0.7733 1.9109 -1.8631 22473TIP3 OH223992 11.513 5.181 0.898 -0.1818 0.2179 -0.2420 22473TIP3 H123993 11.600 5.221 0.899 -0.7978 1.6095 0.9816 22473TIP3 H223994 11.472 5.216 0.819 -0.2935 1.1084 0.1967 22474TIP3 OH223995 7.695 7.368 1.128 0.2820 -0.1316 -0.3502 22474TIP3 H123996 7.755 7.296 1.110 1.2569 0.7171 -0.5786 22474TIP3 H223997 7.708 7.430 1.056 -0.2978 0.4355 0.0102 22475TIP3 OH223998 4.462 8.011 2.157 -0.1774 0.4020 0.1667 22475TIP3 H123999 4.418 8.057 2.229 -0.9098 0.2228 -0.1631 22475TIP3 H224000 4.555 8.030 2.171 -0.2102 -0.3621 1.6959 22476TIP3 OH224001 0.787 8.990 0.918 0.5704 -0.9026 0.2784 22476TIP3 H124002 0.771 8.973 0.826 -1.0645 1.4309 0.0407 22476TIP3 H224003 0.747 9.076 0.934 0.8839 -1.1874 3.1312 22477TIP3 OH224004 6.404 4.059 11.390 -0.5466 0.9133 -0.0214 22477TIP3 H124005 6.328 4.067 11.448 -1.6900 -0.0298 -1.3442 22477TIP3 H224006 6.376 4.097 11.307 -0.1431 -0.7973 -0.9980 22478TIP3 OH224007 8.981 7.925 0.532 0.2527 -0.0697 0.2795 22478TIP3 H124008 8.985 7.963 0.444 0.3165 -0.4228 0.1251 22478TIP3 H224009 8.957 7.998 0.589 0.6795 0.2661 0.0358 22479TIP3 OH224010 5.266 5.107 0.674 -0.2494 0.4211 -0.2754 22479TIP3 H124011 5.235 5.049 0.744 2.5124 -0.8741 0.0036 22479TIP3 H224012 5.221 5.077 0.595 -0.1833 -0.9621 0.1939 22480TIP3 OH224013 9.756 5.299 1.387 -0.8323 0.1612 0.1621 22480TIP3 H124014 9.837 5.344 1.411 0.8107 -2.4271 -0.1486 22480TIP3 H224015 9.698 5.369 1.356 2.0229 1.9409 -1.6821 22481TIP3 OH224016 4.012 11.140 12.864 0.6188 -0.1857 -0.1526 22481TIP3 H124017 3.993 11.054 12.824 -1.4550 0.0939 0.1078 22481TIP3 H224018 3.926 11.180 12.874 1.2938 0.7736 2.3432 22482TIP3 OH224019 5.982 2.484 12.624 0.2233 0.2830 -0.5037 22482TIP3 H124020 5.971 2.564 12.573 -1.4842 1.0903 1.0175 22482TIP3 H224021 5.967 2.511 12.714 1.5776 -1.4016 0.2962 22483TIP3 OH224022 3.063 10.372 13.179 -0.6277 0.0471 0.2465 22483TIP3 H124023 3.017 10.454 13.162 -0.4616 -0.2689 -2.0114 22483TIP3 H224024 3.024 10.339 13.260 -2.0044 1.4256 0.1975 22484TIP3 OH224025 9.106 1.825 3.822 -0.2619 0.3713 -0.4795 22484TIP3 H124026 9.095 1.734 3.849 -0.8766 0.0265 -1.8386 22484TIP3 H224027 9.175 1.822 3.756 0.6235 1.0957 0.3637 22485TIP3 OH224028 10.299 7.201 2.726 0.1473 -0.3553 0.3812 22485TIP3 H124029 10.206 7.200 2.749 -0.2068 -0.0003 -0.9304 22485TIP3 H224030 10.342 7.151 2.795 -0.9086 0.2130 1.4683 22486TIP3 OH224031 9.212 4.270 11.005 -0.2845 0.6431 -0.2637 22486TIP3 H124032 9.175 4.263 10.917 0.8252 0.6501 -0.7581 22486TIP3 H224033 9.273 4.196 11.011 -1.4831 -0.3039 1.1024 22487TIP3 OH224034 7.699 2.072 0.255 -0.1372 0.0790 0.3639 22487TIP3 H124035 7.689 1.978 0.242 -2.9338 0.4956 -1.2944 22487TIP3 H224036 7.732 2.105 0.171 -0.0158 0.6946 0.6438 22488TIP3 OH224037 7.242 8.705 9.472 -0.4940 0.3782 -0.4002 22488TIP3 H124038 7.243 8.693 9.377 -1.1889 1.2098 -0.5245 22488TIP3 H224039 7.277 8.793 9.486 1.5774 -0.4772 0.2775 22489TIP3 OH224040 0.235 5.353 12.460 -0.1731 0.8007 0.5650 22489TIP3 H124041 0.175 5.317 12.395 -1.2600 3.5271 -0.0977 22489TIP3 H224042 0.179 5.382 12.531 0.5575 1.5853 0.8376 22490TIP3 OH224043 2.911 3.466 11.463 -0.1065 -0.0512 0.1236 22490TIP3 H124044 2.978 3.532 11.447 2.3579 -2.1243 1.2001 22490TIP3 H224045 2.940 3.421 11.542 -2.0561 -1.9715 -0.1474 22491TIP3 OH224046 7.880 4.732 0.249 -0.1687 0.3923 -0.2818 22491TIP3 H124047 7.850 4.644 0.230 -1.2891 0.3919 1.3225 22491TIP3 H224048 7.905 4.730 0.342 -0.9659 1.9404 0.0040 22492TIP3 OH224049 2.073 3.690 12.600 -0.0565 0.3182 -0.2161 22492TIP3 H124050 2.112 3.773 12.629 0.9875 -0.0934 -0.4282 22492TIP3 H224051 1.996 3.680 12.657 1.4694 -0.0502 1.9189 22493TIP3 OH224052 0.512 9.601 4.290 -0.0951 0.1710 0.2312 22493TIP3 H124053 0.599 9.574 4.319 -0.2073 -0.6990 -0.1895 22493TIP3 H224054 0.489 9.673 4.348 0.7357 0.1439 0.6153 22494TIP3 OH224055 2.786 2.712 11.065 0.2124 -0.6280 -0.0675 22494TIP3 H124056 2.833 2.792 11.045 0.9008 -0.7335 1.0510 22494TIP3 H224057 2.842 2.642 11.032 0.5967 -0.7277 0.7657 22495TIP3 OH224058 10.833 7.677 10.751 0.4376 -0.0108 0.2900 22495TIP3 H124059 10.809 7.615 10.820 -0.4700 0.0226 0.0264 22495TIP3 H224060 10.778 7.753 10.768 -0.5299 -0.3685 -1.0046 22496TIP3 OH224061 1.081 8.798 1.954 -0.3059 -0.8175 -0.3350 22496TIP3 H124062 1.171 8.807 1.922 1.0430 -3.3760 2.2904 22496TIP3 H224063 1.086 8.823 2.047 -1.6781 -3.3304 0.5172 22497TIP3 OH224064 7.606 9.049 10.876 0.4277 -0.1692 0.2069 22497TIP3 H124065 7.516 9.065 10.906 0.3911 0.2306 -0.1104 22497TIP3 H224066 7.640 9.135 10.853 1.3789 -0.1424 1.5997 22498TIP3 OH224067 9.410 7.690 3.058 0.0938 0.4502 -0.0577 22498TIP3 H124068 9.425 7.785 3.053 -0.5479 0.7940 2.8494 22498TIP3 H224069 9.320 7.682 3.089 0.6623 -1.0536 1.3342 22499TIP3 OH224070 3.063 11.313 11.712 0.0550 -0.1418 0.3441 22499TIP3 H124071 3.036 11.309 11.804 0.2501 0.4697 0.4331 22499TIP3 H224072 3.147 11.267 11.709 -0.7607 -1.6989 0.1417 22500TIP3 OH224073 4.311 1.040 0.620 -0.4305 -0.0528 0.1708 22500TIP3 H124074 4.271 0.993 0.546 -1.0032 -0.5820 0.8056 22500TIP3 H224075 4.290 1.132 0.604 2.0257 0.2775 -1.9282 22501TIP3 OH224076 8.559 9.489 11.522 -0.4668 0.0322 -0.8394 22501TIP3 H124077 8.598 9.559 11.469 -2.3394 1.6217 -0.2920 22501TIP3 H224078 8.620 9.477 11.595 0.0058 0.9691 -1.0571 22502TIP3 OH224079 3.650 8.216 12.078 0.2170 0.1627 -0.4186 22502TIP3 H124080 3.666 8.291 12.021 1.6930 -0.8028 -1.3563 22502TIP3 H224081 3.695 8.143 12.034 -3.4030 -1.9343 -1.0162 22503TIP3 OH224082 4.517 3.462 3.536 0.6037 0.6301 -0.2355 22503TIP3 H124083 4.540 3.420 3.454 1.4644 -0.2684 0.4461 22503TIP3 H224084 4.481 3.392 3.590 1.0514 0.9871 0.5399 22504TIP3 OH224085 1.167 3.069 5.085 -0.1175 0.0200 0.0767 22504TIP3 H124086 1.135 3.137 5.144 1.5141 1.8638 -1.0247 22504TIP3 H224087 1.221 3.012 5.140 -2.2182 -0.9928 1.1982 22505TIP3 OH224088 0.324 0.918 4.774 0.0694 0.3865 0.4877 22505TIP3 H124089 0.385 0.854 4.736 0.0147 0.9937 -0.6643 22505TIP3 H224090 0.243 0.868 4.786 -0.2087 0.3991 -1.1259 22506TIP3 OH224091 4.318 6.298 1.892 -0.6302 -0.6952 0.3182 22506TIP3 H124092 4.289 6.229 1.832 -2.3349 1.6722 -1.8052 22506TIP3 H224093 4.238 6.326 1.937 -0.0152 0.0063 1.0007 22507TIP3 OH224094 1.710 10.149 3.815 -0.0624 0.3707 -0.0305 22507TIP3 H124095 1.642 10.125 3.752 1.0763 1.5626 -1.7854 22507TIP3 H224096 1.706 10.245 3.819 0.3607 0.3572 1.2103 22508TIP3 OH224097 11.255 4.759 8.361 -0.4060 -0.1578 -0.0725 22508TIP3 H124098 11.184 4.757 8.297 -0.2316 -0.1830 -0.2652 22508TIP3 H224099 11.276 4.667 8.376 -0.6087 -0.1607 0.2031 22509TIP3 OH224100 11.352 8.812 12.490 -0.4636 -0.4219 -0.1882 22509TIP3 H124101 11.363 8.905 12.510 1.7823 -0.3598 -1.3568 22509TIP3 H224102 11.299 8.811 12.410 0.0926 -0.0831 -0.5698 22510TIP3 OH224103 10.684 2.065 0.192 0.0264 0.0253 -0.1803 22510TIP3 H124104 10.610 2.072 0.252 -1.0952 0.5439 -1.5450 22510TIP3 H224105 10.655 2.002 0.126 1.4005 -0.8671 0.0367 22511TIP3 OH224106 0.548 7.458 10.982 0.4290 -0.1165 1.0978 22511TIP3 H124107 0.642 7.440 10.973 0.4403 -0.6308 2.0581 22511TIP3 H224108 0.511 7.375 11.012 0.0557 0.7085 3.0714 22512TIP3 OH224109 5.291 6.682 9.685 -0.1972 -0.0024 -0.4222 22512TIP3 H124110 5.347 6.758 9.698 0.5222 -0.8771 2.1130 22512TIP3 H224111 5.345 6.621 9.634 0.6419 -0.2305 0.6972 22513TIP3 OH224112 7.832 7.372 10.044 -0.3728 -0.5458 0.8779 22513TIP3 H124113 7.837 7.466 10.060 0.8042 -0.7486 1.8626 22513TIP3 H224114 7.902 7.355 9.982 -1.0739 -0.6715 0.1082 22514TIP3 OH224115 2.435 8.886 13.249 -0.6724 0.0784 -0.5535 22514TIP3 H124116 2.480 8.824 13.191 -0.2884 -0.3450 0.1837 22514TIP3 H224117 2.353 8.906 13.204 0.6170 1.5932 -2.3791 22515TIP3 OH224118 8.316 2.795 10.574 0.0985 -0.0951 0.0549 22515TIP3 H124119 8.372 2.861 10.533 0.0529 -0.2857 -0.3279 22515TIP3 H224120 8.358 2.775 10.657 1.1772 -1.0053 -0.6847 22516TIP3 OH224121 4.999 9.731 2.243 0.6052 0.3004 0.3948 22516TIP3 H124122 4.973 9.680 2.320 -0.7193 -0.1923 -0.3453 22516TIP3 H224123 5.029 9.814 2.278 0.0999 0.0502 1.4482 22517TIP3 OH224124 1.047 10.951 2.248 -0.5298 -0.0298 -0.0985 22517TIP3 H124125 1.069 10.895 2.323 1.5426 2.3846 1.2805 22517TIP3 H224126 0.982 11.012 2.283 -1.4220 -0.4230 -1.0387 22518TIP3 OH224127 0.181 7.494 9.632 -0.1293 -0.0439 0.3472 22518TIP3 H124128 0.166 7.536 9.547 0.2304 -1.7359 -0.5881 22518TIP3 H224129 0.240 7.554 9.678 0.7779 0.2564 -1.1367 22519TIP3 OH224130 0.626 1.180 1.211 -0.2325 0.2840 -0.1219 22519TIP3 H124131 0.642 1.088 1.231 -0.3032 0.4339 0.6658 22519TIP3 H224132 0.542 1.181 1.165 -0.8594 0.0654 0.9890 22520TIP3 OH224133 10.312 11.368 0.801 0.2486 -0.2330 -0.5975 22520TIP3 H124134 10.387 11.427 0.815 -1.5298 1.5549 2.7918 22520TIP3 H224135 10.279 11.391 0.714 0.9947 2.2234 -0.3174 22521TIP3 OH224136 4.231 7.326 13.292 -0.6113 0.3669 0.0080 22521TIP3 H124137 4.237 7.403 13.349 -0.9837 0.6348 -0.3067 22521TIP3 H224138 4.142 7.292 13.306 -0.6252 0.2978 -0.2331 22522TIP3 OH224139 10.250 6.041 2.874 -0.3304 -0.2697 -0.1728 22522TIP3 H124140 10.191 6.058 2.948 -0.4033 -0.1389 -0.2597 22522TIP3 H224141 10.195 5.997 2.809 -0.2117 -0.5816 -0.0627 22523TIP3 OH224142 1.074 4.360 3.003 -0.1213 0.1568 -0.4086 22523TIP3 H124143 1.151 4.346 2.947 -0.7080 1.4214 -1.5876 22523TIP3 H224144 1.066 4.455 3.009 -1.1704 0.0410 0.3172 22524TIP3 OH224145 8.444 5.643 1.043 0.0276 0.4507 -0.0469 22524TIP3 H124146 8.480 5.731 1.034 0.1214 0.4268 0.1131 22524TIP3 H224147 8.477 5.611 1.126 2.6492 -0.9631 -1.5041 22525TIP3 OH224148 0.525 9.299 4.722 0.8851 0.0885 0.8603 22525TIP3 H124149 0.540 9.232 4.790 0.1900 -2.3998 -1.2570 22525TIP3 H224150 0.491 9.374 4.770 -1.0991 -2.0633 3.1716 22526TIP3 OH224151 6.453 9.874 1.667 0.0483 -0.2677 0.2888 22526TIP3 H124152 6.407 9.820 1.732 1.4648 -2.2454 -0.2614 22526TIP3 H224153 6.384 9.903 1.608 -0.6741 -2.5597 -0.1045 22527TIP3 OH224154 2.370 10.939 12.900 0.2835 -0.0019 0.3744 22527TIP3 H124155 2.303 10.872 12.889 1.8849 -1.3803 -1.7782 22527TIP3 H224156 2.453 10.895 12.881 1.5250 2.3128 -0.0412 22528TIP3 OH224157 1.198 8.589 2.399 -0.1568 -0.6259 -0.2439 22528TIP3 H124158 1.197 8.598 2.494 0.8103 -1.6687 -0.1100 22528TIP3 H224159 1.224 8.675 2.367 -1.9871 0.1816 0.3286 22529TIP3 OH224160 10.500 5.140 12.298 -0.2478 -0.1007 -0.4041 22529TIP3 H124161 10.501 5.044 12.303 0.5618 -0.0791 0.1325 22529TIP3 H224162 10.514 5.160 12.206 -2.6049 -0.4921 -0.9088 22530TIP3 OH224163 5.412 7.531 4.315 0.5910 -0.0463 0.6331 22530TIP3 H124164 5.352 7.469 4.355 -0.0416 -0.8276 -1.4228 22530TIP3 H224165 5.356 7.603 4.286 0.7154 -0.4018 -0.5557 22531TIP3 OH224166 2.297 10.990 8.893 0.5823 0.6134 -0.3044 22531TIP3 H124167 2.205 10.979 8.869 0.9357 0.3664 -1.5830 22531TIP3 H224168 2.302 11.079 8.928 -0.0583 0.7946 -0.6582 22532TIP3 OH224169 4.087 0.636 8.512 -0.0255 0.6932 0.0731 22532TIP3 H124170 4.072 0.544 8.488 0.6368 0.6625 -0.2480 22532TIP3 H224171 4.140 0.671 8.441 2.4479 0.4660 1.6859 22533TIP3 OH224172 8.481 7.972 11.257 0.3147 -1.0330 0.0844 22533TIP3 H124173 8.509 8.038 11.194 1.1233 1.1272 2.5357 22533TIP3 H224174 8.517 8.002 11.341 -2.5868 -2.5051 2.0119 22534TIP3 OH224175 5.744 7.784 4.609 -0.7308 0.2895 -0.0488 22534TIP3 H124176 5.727 7.753 4.520 0.3058 1.6617 -0.7725 22534TIP3 H224177 5.788 7.712 4.653 1.2646 0.5173 -1.5494 22535TIP3 OH224178 5.403 7.755 3.167 0.4674 -0.1812 -0.0238 22535TIP3 H124179 5.476 7.792 3.117 0.1754 1.0596 0.4418 22535TIP3 H224180 5.440 7.675 3.206 1.4941 0.2721 -0.0281 22536TIP3 OH224181 3.201 4.384 11.886 -0.4088 0.0286 0.2498 22536TIP3 H124182 3.144 4.378 11.809 0.6088 3.4997 -1.0043 22536TIP3 H224183 3.288 4.399 11.850 0.2976 0.6005 2.0816 22537TIP3 OH224184 9.890 9.038 9.770 0.2735 0.0481 -0.4738 22537TIP3 H124185 9.976 9.012 9.803 0.9925 1.0778 -1.4762 22537TIP3 H224186 9.887 9.005 9.680 -0.5044 -0.2260 -0.3599 22538TIP3 OH224187 9.872 10.885 13.492 -0.3268 -0.1204 0.9627 22538TIP3 H124188 9.824 10.938 13.428 -0.3402 -1.4108 -0.1473 22538TIP3 H224189 9.827 10.901 13.575 -0.6204 1.2160 0.5708 22539TIP3 OH224190 1.599 1.464 3.642 -0.0687 0.3678 -0.2764 22539TIP3 H124191 1.519 1.514 3.656 0.1036 1.5516 -2.9252 22539TIP3 H224192 1.569 1.384 3.599 -0.0410 -0.4586 1.1860 22540TIP3 OH224193 7.961 4.591 3.450 0.4155 -0.6759 0.1391 22540TIP3 H124194 7.965 4.505 3.494 0.4300 0.0224 1.5709 22540TIP3 H224195 8.013 4.579 3.371 0.6911 -1.9103 0.4741 22541TIP3 OH224196 3.377 10.782 4.755 0.1051 -0.4436 0.0245 22541TIP3 H124197 3.365 10.726 4.832 -3.1224 0.5900 0.3943 22541TIP3 H224198 3.458 10.830 4.773 1.3284 -2.7436 1.0637 22542TIP3 OH224199 10.797 0.153 11.419 -0.1004 -0.2398 -0.5075 22542TIP3 H124200 10.890 0.176 11.416 -0.0296 -0.5809 -1.1414 22542TIP3 H224201 10.790 0.074 11.366 -0.5784 -0.8386 0.4073 22543TIP3 OH224202 4.544 7.680 0.330 -0.5234 -0.1487 -0.1122 22543TIP3 H124203 4.491 7.642 0.401 0.5888 -0.2702 0.6651 22543TIP3 H224204 4.532 7.619 0.257 2.0272 -2.6715 1.4083 22544TIP3 OH224205 11.540 2.480 0.046 -0.2458 -0.3261 0.0698 22544TIP3 H124206 11.535 2.519 -0.041 -0.0003 1.0198 0.6389 22544TIP3 H224207 11.458 2.504 0.089 -0.0923 -0.4349 0.4299 22545TIP3 OH224208 2.025 6.711 12.588 0.3517 -0.4514 -0.0385 22545TIP3 H124209 2.010 6.631 12.537 -0.9984 -0.4496 0.3318 22545TIP3 H224210 1.940 6.732 12.626 0.4979 1.5532 -0.6903 22546TIP3 OH224211 5.017 4.751 4.161 -0.4843 -0.0741 1.2934 22546TIP3 H124212 5.009 4.677 4.222 0.1196 -0.1396 1.2963 22546TIP3 H224213 4.933 4.752 4.115 -0.2119 -1.2905 0.7107 22547TIP3 OH224214 0.998 8.691 3.381 0.7724 0.4347 0.0486 22547TIP3 H124215 0.924 8.733 3.425 0.0024 -0.0125 -0.7862 22547TIP3 H224216 0.961 8.612 3.342 2.3922 -1.5900 2.3880 22548TIP3 OH224217 4.216 10.799 12.354 -0.3638 -0.1613 -0.5287 22548TIP3 H124218 4.196 10.786 12.261 0.6553 0.6999 -0.8874 22548TIP3 H224219 4.227 10.711 12.388 -0.3857 -0.4797 -1.3104 22549TIP3 OH224220 4.852 4.887 12.069 -0.0690 -0.5264 0.2422 22549TIP3 H124221 4.854 4.918 11.978 -0.9816 0.0783 0.4172 22549TIP3 H224222 4.780 4.935 12.109 -0.7666 -2.0092 0.8471 22550TIP3 OH224223 4.591 6.957 13.222 0.4765 0.5277 -0.4567 22550TIP3 H124224 4.655 6.916 13.280 -0.1494 -0.3816 -0.3851 22550TIP3 H224225 4.565 7.037 13.267 -1.5353 -1.1458 1.6137 22551TIP3 OH224226 5.320 0.411 0.616 -0.6499 0.0907 -0.8578 22551TIP3 H124227 5.261 0.377 0.549 -1.2721 -0.4469 -0.0593 22551TIP3 H224228 5.402 0.429 0.570 -0.2996 -2.4341 -1.3694 22552TIP3 OH224229 3.554 9.680 1.799 -0.3631 0.2317 -0.5100 22552TIP3 H124230 3.474 9.712 1.757 -0.3798 0.4990 -0.2787 22552TIP3 H224231 3.571 9.743 1.869 1.1010 1.2659 -1.7281 22553TIP3 OH224232 8.979 4.174 9.489 0.4673 -0.3184 -0.7218 22553TIP3 H124233 8.909 4.130 9.536 2.0284 -2.2492 -0.0957 22553TIP3 H224234 9.024 4.226 9.555 1.2528 -1.2200 -0.5276 22554TIP3 OH224235 8.598 8.224 3.579 -0.3607 -0.1632 -0.1308 22554TIP3 H124236 8.546 8.194 3.505 -0.0662 -2.5485 0.5500 22554TIP3 H224237 8.536 8.225 3.653 0.2173 -1.6967 0.3975 22555TIP3 OH224238 7.958 4.187 9.812 0.0496 0.5781 -0.2647 22555TIP3 H124239 8.002 4.257 9.859 2.0751 0.1308 -1.3736 22555TIP3 H224240 8.007 4.179 9.729 -0.3482 -1.8469 -0.3407 22556TIP3 OH224241 3.842 7.030 3.922 -0.3837 -0.0211 -0.1600 22556TIP3 H124242 3.876 6.990 3.843 -0.8497 -0.4202 -0.1673 22556TIP3 H224243 3.772 6.971 3.951 0.1434 -0.1828 0.8555 22557TIP3 OH224244 9.525 5.776 10.568 0.4269 -0.1756 0.1395 22557TIP3 H124245 9.526 5.793 10.474 -0.0515 -2.1279 -0.2742 22557TIP3 H224246 9.613 5.800 10.598 0.5038 0.7073 -0.7540 22558TIP3 OH224247 6.673 9.278 9.426 -0.0714 0.2563 0.0060 22558TIP3 H124248 6.651 9.352 9.370 0.7649 0.0902 -0.5565 22558TIP3 H224249 6.727 9.221 9.371 -1.9293 -1.5362 -0.0870 22559TIP3 OH224250 1.045 8.621 1.328 -0.1549 0.3237 -0.2029 22559TIP3 H124251 1.120 8.566 1.308 -0.2757 -0.3673 1.1154 22559TIP3 H224252 1.032 8.611 1.423 -4.3749 -2.8662 -0.8121 22560TIP3 OH224253 9.366 0.403 0.605 0.6129 0.1904 0.7907 22560TIP3 H124254 9.334 0.389 0.694 -0.0279 -0.5333 0.4561 22560TIP3 H224255 9.380 0.315 0.571 1.3622 0.4766 0.3516 22561TIP3 OH224256 10.384 6.679 9.955 0.2820 -0.5697 0.0906 22561TIP3 H124257 10.302 6.727 9.971 -0.3662 -1.8431 0.6975 22561TIP3 H224258 10.427 6.729 9.886 -0.9507 0.1973 -0.1618 22562TIP3 OH224259 6.408 6.893 11.612 0.3186 0.4330 -0.1910 22562TIP3 H124260 6.400 6.968 11.554 -2.0422 -1.4980 -2.6151 22562TIP3 H224261 6.362 6.919 11.692 2.6766 2.7471 0.5419 22563TIP3 OH224262 3.098 10.893 2.001 0.2763 -0.4836 -0.3321 22563TIP3 H124263 3.012 10.907 2.041 1.2862 1.2498 1.4168 22563TIP3 H224264 3.158 10.887 2.076 1.9299 0.3511 -1.5373 22564TIP3 OH224265 3.837 4.953 1.466 0.1425 -0.2270 0.4926 22564TIP3 H124266 3.869 4.873 1.426 -3.2581 -1.6164 0.2512 22564TIP3 H224267 3.908 4.981 1.525 2.3447 -2.0637 -1.1330 22565TIP3 OH224268 6.164 6.979 9.175 0.4624 0.1438 0.1737 22565TIP3 H124269 6.090 6.918 9.180 0.2769 0.3761 0.2917 22565TIP3 H224270 6.197 6.969 9.086 -0.1907 0.5913 -0.1325 22566TIP3 OH224271 10.351 8.753 12.186 -0.2249 -0.4208 0.1173 22566TIP3 H124272 10.405 8.736 12.109 0.0936 -1.6520 0.5869 22566TIP3 H224273 10.274 8.697 12.175 -1.6640 1.5975 -0.7319 22567TIP3 OH224274 5.368 0.794 8.966 -0.0382 0.0793 0.1016 22567TIP3 H124275 5.362 0.875 8.916 0.8904 -0.8391 -1.5735 22567TIP3 H224276 5.277 0.763 8.972 -0.3023 0.8195 0.0799 22568TIP3 OH224277 4.359 7.546 9.221 0.2008 0.4268 -0.1246 22568TIP3 H124278 4.309 7.475 9.261 2.8445 0.0489 2.9058 22568TIP3 H224279 4.410 7.504 9.152 -1.2225 0.2549 -1.1219 22569TIP3 OH224280 3.693 7.303 0.740 -0.5193 -0.0494 -0.2323 22569TIP3 H124281 3.645 7.350 0.671 0.4551 1.0207 -0.2153 22569TIP3 H224282 3.725 7.372 0.797 -0.5042 -0.8738 0.7795 22570TIP3 OH224283 11.475 1.266 13.120 -0.0833 0.2054 -0.0255 22570TIP3 H124284 11.452 1.330 13.053 -0.8234 0.1734 0.1907 22570TIP3 H224285 11.571 1.260 13.116 -0.0165 1.2027 -0.1516 22571TIP3 OH224286 0.952 9.296 11.569 -0.0893 0.1668 0.4024 22571TIP3 H124287 0.858 9.283 11.573 0.1512 -2.4147 -0.6490 22571TIP3 H224288 0.969 9.318 11.477 0.3241 1.1662 0.6939 22572TIP3 OH224289 11.506 10.121 0.441 0.2454 -0.4756 -0.3043 22572TIP3 H124290 11.423 10.084 0.412 1.1443 -2.2439 -0.7364 22572TIP3 H224291 11.538 10.171 0.366 0.5730 -1.5637 -0.9017 22573TIP3 OH224292 9.696 9.008 12.996 -0.2081 -0.4957 -0.6823 22573TIP3 H124293 9.717 8.915 13.006 0.0260 -0.4447 -0.6819 22573TIP3 H224294 9.644 9.029 13.074 -0.5512 -0.7066 -0.8515 22574TIP3 OH224295 9.682 8.977 8.407 -0.2617 -0.0065 -0.1830 22574TIP3 H124296 9.625 8.951 8.480 0.4397 1.0405 0.7782 22574TIP3 H224297 9.632 8.955 8.328 -1.1190 -1.0050 0.6068 22575TIP3 OH224298 8.960 5.457 1.718 -0.4340 0.9130 0.4210 22575TIP3 H124299 9.009 5.380 1.690 0.8188 2.4880 -2.1867 22575TIP3 H224300 8.900 5.474 1.646 0.7913 3.4811 -0.1278 22576TIP3 OH224301 4.882 10.328 11.620 -0.3366 0.1865 -0.0626 22576TIP3 H124302 4.952 10.282 11.667 -0.0784 0.7141 0.0820 22576TIP3 H224303 4.821 10.259 11.595 0.5147 -0.3562 -0.6901 22577TIP3 OH224304 4.002 5.869 4.028 0.0991 -0.1070 -0.4994 22577TIP3 H124305 3.997 5.940 3.964 -1.5070 0.2617 -0.0051 22577TIP3 H224306 4.059 5.903 4.097 -2.7708 1.8794 1.0677 22578TIP3 OH224307 5.357 6.898 5.631 -0.4041 -0.0308 0.4542 22578TIP3 H124308 5.414 6.922 5.558 0.1797 -1.7279 0.3075 22578TIP3 H224309 5.408 6.832 5.680 -1.9436 -1.0640 0.7321 22579TIP3 OH224310 0.418 8.898 0.373 -0.0827 -0.3670 0.1852 22579TIP3 H124311 0.345 8.847 0.409 -0.5076 0.0949 -0.0099 22579TIP3 H224312 0.382 8.986 0.359 0.9270 0.3064 1.5228 22580TIP3 OH224313 9.621 4.069 11.270 -0.1020 0.1062 0.3776 22580TIP3 H124314 9.626 4.049 11.364 0.1381 -0.6889 0.1986 22580TIP3 H224315 9.712 4.075 11.242 -0.1214 2.1922 0.5499 22581TIP3 OH224316 4.406 9.506 13.390 -0.4231 0.6936 0.5073 22581TIP3 H124317 4.344 9.446 13.432 -3.3874 1.9903 -1.6597 22581TIP3 H224318 4.478 9.450 13.361 -1.0533 -1.0794 2.1201 22582TIP3 OH224319 9.382 0.023 3.681 0.1825 0.5699 -0.5021 22582TIP3 H124320 9.374 -0.023 3.764 0.3180 -1.1628 -1.4005 22582TIP3 H224321 9.472 0.005 3.652 0.6839 2.5188 -0.2771 22583TIP3 OH224322 5.510 2.550 2.009 0.8512 -0.3705 0.1093 22583TIP3 H124323 5.581 2.495 2.041 0.1140 -1.6043 -0.3011 22583TIP3 H224324 5.453 2.564 2.085 1.4033 0.4372 0.3851 22584TIP3 OH224325 7.386 2.293 1.467 -0.6485 -0.2336 -0.0956 22584TIP3 H124326 7.445 2.280 1.541 -0.2803 0.2591 -0.2957 22584TIP3 H224327 7.375 2.206 1.429 -1.2575 -0.5828 0.8430 22585TIP3 OH224328 2.375 8.023 2.881 0.4617 -0.1203 0.2552 22585TIP3 H124329 2.393 8.101 2.935 -1.6990 1.0165 -0.5624 22585TIP3 H224330 2.356 7.954 2.945 -0.6042 0.8250 1.0018 22586TIP3 OH224331 8.324 6.166 12.950 0.6309 -0.0245 -0.0340 22586TIP3 H124332 8.333 6.213 13.033 2.9646 -0.8695 0.2697 22586TIP3 H224333 8.317 6.074 12.975 -2.8040 -0.0632 -0.6716 22587TIP3 OH224334 4.894 2.402 4.129 -0.7040 0.4889 0.3822 22587TIP3 H124335 4.891 2.498 4.130 0.4817 0.5430 1.3495 22587TIP3 H224336 4.814 2.375 4.174 -1.6687 0.9666 -0.9710 22588TIP3 OH224337 6.247 7.228 4.493 -0.1508 0.0714 -0.0029 22588TIP3 H124338 6.179 7.294 4.474 -0.2768 0.3247 1.2666 22588TIP3 H224339 6.246 7.220 4.588 1.3630 -0.1935 0.0040 22589TIP3 OH224340 2.312 9.312 4.044 0.4155 -0.1515 -0.7694 22589TIP3 H124341 2.329 9.218 4.040 1.5168 0.0453 -1.0595 22589TIP3 H224342 2.385 9.352 3.997 -0.1061 0.8484 -0.7663 22590TIP3 OH224343 11.242 6.810 1.534 -0.0125 -0.3622 -0.6011 22590TIP3 H124344 11.200 6.811 1.448 0.8003 0.9248 -1.0121 22590TIP3 H224345 11.274 6.720 1.544 0.4498 -0.3658 -1.9341 22591TIP3 OH224346 1.228 8.721 8.530 0.1428 -0.2283 0.5634 22591TIP3 H124347 1.241 8.808 8.567 -0.2767 0.2748 -0.4336 22591TIP3 H224348 1.232 8.735 8.436 -0.1756 -1.2547 0.3933 22592TIP3 OH224349 2.951 4.562 13.017 0.3237 0.7194 0.2725 22592TIP3 H124350 2.866 4.528 12.990 0.9260 -0.2212 -0.4797 22592TIP3 H224351 3.005 4.484 13.034 1.0905 1.2956 0.5899 22593TIP3 OH224352 1.104 8.334 0.880 0.2095 0.4344 -0.5822 22593TIP3 H124353 1.167 8.276 0.839 -0.2482 0.9390 -2.0841 22593TIP3 H224354 1.058 8.279 0.943 0.2308 -0.6790 -1.4960 22594TIP3 OH224355 9.081 6.179 1.570 0.2235 0.4009 0.3297 22594TIP3 H124356 9.134 6.245 1.616 -0.5789 1.3290 -0.0435 22594TIP3 H224357 9.130 6.097 1.581 1.9731 1.2986 -0.3925 22595TIP3 OH224358 10.332 4.270 1.569 -0.1127 -0.1596 0.2399 22595TIP3 H124359 10.425 4.291 1.571 -0.0507 -0.4246 0.2858 22595TIP3 H224360 10.288 4.351 1.592 0.0595 0.2410 -0.7813 22596TIP3 OH224361 0.913 4.311 1.330 -0.0419 -0.2449 0.3702 22596TIP3 H124362 0.817 4.314 1.337 0.0681 0.4701 1.9337 22596TIP3 H224363 0.939 4.402 1.324 0.6973 -0.1745 3.2204 22597TIP3 OH224364 3.221 1.572 10.736 -0.3032 -0.3820 0.3842 22597TIP3 H124365 3.248 1.596 10.647 0.3460 -0.4156 0.5698 22597TIP3 H224366 3.170 1.647 10.766 1.6910 0.8049 0.9514 22598TIP3 OH224367 2.803 11.342 4.283 0.0993 0.2998 -0.2390 22598TIP3 H124368 2.835 11.340 4.373 -2.0664 -1.0794 0.5681 22598TIP3 H224369 2.833 11.259 4.245 -0.0335 0.3283 -0.4058 22599TIP3 OH224370 2.705 2.848 0.189 -0.2997 0.4220 0.5976 22599TIP3 H124371 2.640 2.819 0.126 0.6771 -1.9962 0.5718 22599TIP3 H224372 2.718 2.772 0.246 -1.3262 2.5416 3.9638 22600TIP3 OH224373 6.130 5.337 10.191 0.0087 0.7547 -0.1524 22600TIP3 H124374 6.130 5.351 10.286 1.9090 0.7491 -0.1088 22600TIP3 H224375 6.189 5.405 10.157 -0.0998 0.3163 -1.2434 22601TIP3 OH224376 1.388 0.188 0.277 -0.0241 -0.4871 -0.1171 22601TIP3 H124377 1.399 0.257 0.342 -1.1230 -0.8887 0.5190 22601TIP3 H224378 1.392 0.233 0.193 0.8916 0.1076 0.2342 22602TIP3 OH224379 3.547 10.298 11.971 -0.2138 -0.2738 0.3316 22602TIP3 H124380 3.551 10.335 12.059 -0.4595 0.0035 0.2269 22602TIP3 H224381 3.484 10.353 11.924 0.7749 0.3067 -0.3610 22603TIP3 OH224382 11.620 8.264 2.061 -0.0813 0.3572 -0.8096 22603TIP3 H124383 11.557 8.221 2.118 0.9949 -1.3543 -0.8227 22603TIP3 H224384 11.568 8.325 2.009 -1.4286 0.2732 0.3834 22604TIP3 OH224385 4.786 1.174 11.990 0.1271 -0.5418 -0.0645 22604TIP3 H124386 4.843 1.100 12.006 -0.6418 -0.9775 0.7267 22604TIP3 H224387 4.845 1.248 11.978 0.8629 -1.0378 0.4380 22605TIP3 OH224388 10.308 6.126 10.750 0.3342 -0.0982 0.3026 22605TIP3 H124389 10.239 6.122 10.683 -0.6605 0.3006 1.2709 22605TIP3 H224390 10.377 6.069 10.717 -0.1835 -0.0044 -1.0071 22606TIP3 OH224391 5.439 10.901 11.697 0.5453 -0.4659 0.6291 22606TIP3 H124392 5.421 10.962 11.625 0.4916 -0.0786 0.9696 22606TIP3 H224393 5.498 10.836 11.658 -0.8988 -1.2987 -0.2699 22607TIP3 OH224394 0.289 6.140 10.492 -0.0158 0.0096 0.1651 22607TIP3 H124395 0.239 6.210 10.536 -1.3167 -0.0388 -1.1602 22607TIP3 H224396 0.355 6.114 10.557 -0.6845 1.1873 1.3856 22608TIP3 OH224397 6.406 8.484 9.049 0.0715 0.2386 0.3365 22608TIP3 H124398 6.388 8.502 9.141 -2.9489 2.3797 -0.5073 22608TIP3 H224399 6.320 8.461 9.012 1.4016 -1.8556 -1.7549 22609TIP3 OH224400 5.062 8.908 9.038 0.5531 0.2588 0.1373 22609TIP3 H124401 5.072 8.834 8.978 0.4985 -0.5782 1.1361 22609TIP3 H224402 5.070 8.985 8.982 -0.5922 -0.4890 -1.1358 22610TIP3 OH224403 1.905 6.926 11.560 -0.4266 -0.2558 0.0264 22610TIP3 H124404 1.830 6.985 11.563 1.5473 2.4525 0.2456 22610TIP3 H224405 1.951 6.943 11.643 0.8318 -1.2112 -0.4507 22611TIP3 OH224406 2.462 6.588 12.671 0.5616 0.3253 -0.2337 22611TIP3 H124407 2.403 6.652 12.712 -0.2832 0.9923 -2.3502 22611TIP3 H224408 2.463 6.514 12.732 0.5722 1.8432 1.6764 22612TIP3 OH224409 9.875 8.619 10.839 -0.5529 0.1755 -0.6121 22612TIP3 H124410 9.958 8.630 10.792 -0.7128 -0.3042 -1.0127 22612TIP3 H224411 9.897 8.561 10.912 -0.4584 0.3302 -0.5186 22613TIP3 OH224412 2.608 9.766 13.230 0.0467 0.0060 -0.3529 22613TIP3 H124413 2.641 9.722 13.309 2.7888 -0.2741 -1.5240 22613TIP3 H224414 2.657 9.849 13.227 -2.0326 1.2968 -0.3750 22614TIP3 OH224415 11.173 3.938 13.416 -0.3292 0.3437 0.1335 22614TIP3 H124416 11.149 3.978 13.499 -0.6075 1.2409 -0.3627 22614TIP3 H224417 11.259 3.975 13.395 -0.4150 0.3917 -0.1431 22615TIP3 OH224418 7.265 10.147 1.822 -0.0973 0.1826 0.0757 22615TIP3 H124419 7.208 10.134 1.898 0.9378 -2.1090 0.5393 22615TIP3 H224420 7.225 10.094 1.753 0.0583 0.6541 -0.3824 22616TIP3 OH224421 8.982 6.770 9.179 -0.0579 -0.1404 -0.8781 22616TIP3 H124422 8.990 6.765 9.274 1.7406 -1.4797 -1.0613 22616TIP3 H224423 9.068 6.798 9.148 -0.7814 0.8351 -2.0966 22617TIP3 OH224424 4.410 1.393 1.055 -0.0859 0.1449 0.2406 22617TIP3 H124425 4.319 1.423 1.052 -0.9913 -2.4124 -0.9596 22617TIP3 H224426 4.446 1.416 0.969 0.6368 1.6118 0.8896 22618TIP3 OH224427 1.721 7.006 1.875 -0.3603 -0.3307 0.5941 22618TIP3 H124428 1.790 6.942 1.890 0.3090 0.4248 0.7968 22618TIP3 H224429 1.677 6.976 1.796 0.0441 -0.9464 0.5934 22619TIP3 OH224430 3.181 7.823 9.120 0.6273 0.0577 -0.1110 22619TIP3 H124431 3.179 7.888 9.050 -0.8776 0.1727 0.0195 22619TIP3 H224432 3.272 7.823 9.149 0.7030 2.0040 -0.2005 22620TIP3 OH224433 2.243 0.258 9.971 0.3583 0.2876 -0.0721 22620TIP3 H124434 2.186 0.195 10.017 0.9174 0.1148 0.3978 22620TIP3 H224435 2.306 0.203 9.925 2.2368 0.4704 2.0975 22621TIP3 OH224436 10.048 7.030 9.825 0.8504 0.5573 0.1191 22621TIP3 H124437 9.981 7.088 9.789 -0.7953 -0.8163 0.8263 22621TIP3 H224438 10.071 7.068 9.910 -0.5480 -0.0247 0.7775 22622TIP3 OH224439 2.081 0.218 11.747 -0.0954 -0.3462 -0.5459 22622TIP3 H124440 2.085 0.304 11.705 1.0676 -0.6407 -1.0972 22622TIP3 H224441 2.045 0.161 11.680 -0.5611 -0.3592 -0.2895 22623TIP3 OH224442 7.149 5.608 1.945 -0.0784 0.4149 -0.4701 22623TIP3 H124443 7.076 5.566 1.900 0.2553 -0.7165 0.0081 22623TIP3 H224444 7.207 5.637 1.874 -0.6207 0.6284 -0.8272 22624TIP3 OH224445 1.746 0.024 3.966 0.1915 0.1725 0.0514 22624TIP3 H124446 1.770 0.032 4.058 -0.1154 2.2012 0.0061 22624TIP3 H224447 1.662 -0.022 3.967 0.6407 -0.6718 0.6899 22625TIP3 OH224448 11.288 8.177 1.949 -0.3935 -0.0626 0.2076 22625TIP3 H124449 11.242 8.234 2.011 0.5340 -0.4984 1.3252 22625TIP3 H224450 11.308 8.098 1.999 -0.4395 -0.8144 -0.9254 22626TIP3 OH224451 3.238 5.044 12.945 -0.4256 0.2295 0.5442 22626TIP3 H124452 3.281 4.972 12.989 -0.9661 0.0872 0.8534 22626TIP3 H224453 3.201 5.006 12.865 -3.5826 -0.6748 2.2678 22627TIP3 OH224454 9.647 3.305 9.338 0.5579 -0.3642 0.1601 22627TIP3 H124455 9.572 3.362 9.323 0.3286 -0.6501 0.2208 22627TIP3 H224456 9.701 3.314 9.260 -0.6646 -1.9122 -0.9250 22628TIP3 OH224457 0.540 7.502 0.686 0.3909 -0.3362 0.2902 22628TIP3 H124458 0.479 7.455 0.744 0.4280 1.1520 1.5925 22628TIP3 H224459 0.569 7.577 0.737 1.6385 0.1943 -1.1250 22629TIP3 OH224460 10.891 4.784 12.863 -0.0126 0.0091 -0.1086 22629TIP3 H124461 10.869 4.709 12.808 0.1968 0.9514 -1.5150 22629TIP3 H224462 10.814 4.794 12.920 0.0656 -1.4059 0.2928 22630TIP3 OH224463 0.978 2.542 2.492 -0.0103 -0.0356 -0.2908 22630TIP3 H124464 1.020 2.622 2.460 -2.0463 0.5405 -1.7374 22630TIP3 H224465 1.040 2.472 2.470 0.4693 0.8206 -1.7991 22631TIP3 OH224466 1.084 4.144 12.758 0.4698 -0.2171 -0.0438 22631TIP3 H124467 1.178 4.137 12.769 0.2921 -2.2106 0.4704 22631TIP3 H224468 1.051 4.163 12.846 0.1735 -2.6371 0.4216 22632TIP3 OH224469 9.426 2.967 2.653 -0.2360 -0.0582 -0.7266 22632TIP3 H124470 9.423 2.872 2.641 0.4428 -0.3208 0.9590 22632TIP3 H224471 9.519 2.987 2.665 -0.4057 0.7770 -0.7363 22633TIP3 OH224472 9.584 4.469 13.021 -0.5768 -0.1333 -0.0156 22633TIP3 H124473 9.543 4.534 12.964 -1.5136 0.8532 1.6942 22633TIP3 H224474 9.574 4.386 12.975 -0.5621 0.7372 -1.6358 22634TIP3 OH224475 4.703 11.383 3.251 -0.1079 1.1455 -0.1486 22634TIP3 H124476 4.725 11.455 3.191 0.2523 2.1704 1.1823 22634TIP3 H224477 4.610 11.366 3.234 0.0628 1.1757 -1.2320 22635TIP3 OH224478 11.372 8.378 10.174 -0.0625 -0.5586 0.4090 22635TIP3 H124479 11.449 8.435 10.163 -0.8301 0.5672 0.7240 22635TIP3 H224480 11.409 8.290 10.176 0.9635 -0.3495 -2.6120 22636TIP3 OH224481 7.542 2.547 0.799 0.4399 -0.1857 -0.2491 22636TIP3 H124482 7.451 2.549 0.828 0.8739 -2.5003 1.5939 22636TIP3 H224483 7.548 2.469 0.744 1.1046 0.6156 -1.3772 22637TIP3 OH224484 10.081 10.591 0.350 0.0621 -0.2849 0.0664 22637TIP3 H124485 10.026 10.632 0.416 1.2222 -1.4703 1.8337 22637TIP3 H224486 10.162 10.568 0.396 0.8986 -1.1985 -1.7533 22638TIP3 OH224487 0.678 5.949 9.140 0.5308 0.5974 -0.6705 22638TIP3 H124488 0.583 5.951 9.124 0.6417 -3.2744 -3.0599 22638TIP3 H224489 0.708 6.035 9.113 -2.2697 2.1293 0.5744 22639TIP3 OH224490 10.142 8.204 9.951 -0.1435 0.0479 -0.3382 22639TIP3 H124491 10.063 8.195 10.005 -0.3370 -0.7083 -0.7465 22639TIP3 H224492 10.137 8.293 9.916 0.2768 0.7827 1.3397 22640TIP3 OH224493 7.596 10.724 12.411 0.4117 0.0996 0.2968 22640TIP3 H124494 7.565 10.692 12.496 -1.2147 -0.3083 -0.4170 22640TIP3 H224495 7.540 10.800 12.392 1.1080 0.5055 -0.1818 22641TIP3 OH224496 1.543 0.266 8.992 -0.0274 0.7186 -0.3607 22641TIP3 H124497 1.536 0.185 9.042 0.0064 0.1370 -1.2760 22641TIP3 H224498 1.461 0.271 8.944 -0.4051 1.6951 0.3478 22642TIP3 OH224499 5.156 3.337 2.989 -0.3384 0.3564 0.2788 22642TIP3 H124500 5.082 3.323 2.930 -0.2588 4.2143 -1.0164 22642TIP3 H224501 5.233 3.333 2.931 0.4483 -2.0795 1.3515 22643TIP3 OH224502 3.781 4.947 0.670 -0.1151 -0.6067 0.3940 22643TIP3 H124503 3.698 4.902 0.656 0.0363 -1.2415 1.3790 22643TIP3 H224504 3.775 5.027 0.618 -0.8530 -1.2189 -0.4999 22644TIP3 OH224505 11.050 3.574 11.970 0.3841 -0.2983 0.3124 22644TIP3 H124506 11.044 3.665 12.001 -1.1750 -1.2432 3.1590 22644TIP3 H224507 10.960 3.542 11.974 0.2516 -1.0650 -4.1274 22645TIP3 OH224508 8.700 9.775 3.331 0.3795 -0.0711 0.6646 22645TIP3 H124509 8.678 9.815 3.415 -2.5086 0.6996 -0.3549 22645TIP3 H224510 8.688 9.681 3.345 -1.3137 0.1417 0.8557 22646TIP3 OH224511 3.608 10.287 4.026 -0.2389 0.2492 -0.0490 22646TIP3 H124512 3.654 10.203 4.026 -1.4224 -0.4748 -2.0392 22646TIP3 H224513 3.520 10.267 4.059 -1.3498 0.1050 -2.8524 22647TIP3 OH224514 2.484 9.921 1.263 0.1774 0.0667 -0.2057 22647TIP3 H124515 2.537 9.959 1.192 0.9313 0.0436 0.3253 22647TIP3 H224516 2.408 9.884 1.219 -0.2075 1.5197 -0.8254 22648TIP3 OH224517 1.405 7.324 13.536 -0.2314 0.1649 0.1848 22648TIP3 H124518 1.346 7.251 13.557 -0.8084 1.0291 1.7448 22648TIP3 H224519 1.347 7.393 13.503 0.2967 0.0058 -1.1531 22649TIP3 OH224520 11.289 10.551 10.899 -0.1153 -0.0614 0.2652 22649TIP3 H124521 11.324 10.607 10.831 -1.1182 0.0164 -0.2017 22649TIP3 H224522 11.202 10.587 10.918 -0.3872 -0.8828 0.6294 22650TIP3 OH224523 9.659 8.798 1.263 0.0077 0.1169 -0.0514 22650TIP3 H124524 9.600 8.723 1.271 -0.0119 0.2739 1.6279 22650TIP3 H224525 9.707 8.799 1.346 -0.3713 2.2539 0.1837 22651TIP3 OH224526 7.572 8.315 12.997 -0.6302 -0.5870 -0.0654 22651TIP3 H124527 7.495 8.283 12.950 -0.2021 -1.9531 0.1157 22651TIP3 H224528 7.567 8.274 13.083 0.4693 -0.9964 -0.1755 22652TIP3 OH224529 4.375 0.043 0.248 0.1492 0.8683 0.4688 22652TIP3 H124530 4.363 -0.012 0.325 -0.3694 1.4888 0.8392 22652TIP3 H224531 4.401 0.128 0.283 1.0573 0.8427 -0.1034 22653TIP3 OH224532 11.593 6.284 8.567 0.1202 0.0219 0.0163 22653TIP3 H124533 11.655 6.229 8.519 1.4118 1.4511 -0.0503 22653TIP3 H224534 11.622 6.374 8.550 -1.7073 0.7337 0.3776 22654TIP3 OH224535 4.626 9.881 4.869 0.4390 0.2799 0.0309 22654TIP3 H124536 4.686 9.954 4.860 0.9059 -0.0397 0.4510 22654TIP3 H224537 4.616 9.870 4.964 -0.4083 0.4272 -0.0314 22655TIP3 OH224538 11.370 10.509 3.307 0.2100 -0.3596 0.4720 22655TIP3 H124539 11.408 10.585 3.351 -0.1513 -0.4481 0.9422 22655TIP3 H224540 11.290 10.543 3.266 0.7793 -0.1753 -0.5127 22656TIP3 OH224541 2.191 10.090 11.203 0.0536 -0.5585 0.5809 22656TIP3 H124542 2.265 10.065 11.148 -0.0095 0.1759 0.1528 22656TIP3 H224543 2.140 10.009 11.213 0.6714 -0.9611 0.5169 22657TIP3 OH224544 6.313 9.617 12.784 -0.5079 -0.2286 -0.1425 22657TIP3 H124545 6.237 9.664 12.818 0.3098 0.9075 0.1595 22657TIP3 H224546 6.292 9.525 12.799 -2.4578 -0.0518 -1.3902 22658TIP3 OH224547 0.136 6.411 4.536 0.1122 -0.2670 0.1144 22658TIP3 H124548 0.173 6.328 4.565 -0.5704 -0.2721 1.0236 22658TIP3 H224549 0.058 6.423 4.591 0.0073 0.7991 -0.2443 22659TIP3 OH224550 0.521 4.761 0.032 -0.3055 -0.1085 -0.0483 22659TIP3 H124551 0.565 4.727 0.110 -0.8026 0.2225 0.3811 22659TIP3 H224552 0.592 4.799 -0.020 0.1613 -1.1899 -0.2261 22660TIP3 OH224553 6.872 8.922 1.306 -0.6369 0.2658 -0.0272 22660TIP3 H124554 6.848 8.885 1.391 -1.7788 0.6788 -0.1484 22660TIP3 H224555 6.919 9.003 1.327 1.1966 -0.8102 0.2252 22661TIP3 OH224556 6.350 8.407 4.575 0.0959 -0.1849 0.2483 22661TIP3 H124557 6.426 8.420 4.631 0.2331 -0.1149 0.0461 22661TIP3 H224558 6.276 8.440 4.627 -0.1333 -2.2539 1.3509 22662TIP3 OH224559 10.936 4.128 0.790 -0.4607 0.0918 0.0697 22662TIP3 H124560 10.881 4.185 0.736 -1.3067 -0.7331 0.0434 22662TIP3 H224561 11.023 4.137 0.753 -0.8543 0.2507 -0.8486 22663TIP3 OH224562 5.480 4.639 2.536 -0.1388 -0.0166 0.6282 22663TIP3 H124563 5.562 4.648 2.585 -0.9450 0.5443 1.9470 22663TIP3 H224564 5.506 4.650 2.445 1.1285 1.1540 1.0765 22664TIP3 OH224565 6.302 11.570 3.646 -0.2974 0.2783 -0.4794 22664TIP3 H124566 6.355 11.490 3.637 -1.4364 -0.6737 0.7410 22664TIP3 H224567 6.336 11.612 3.725 -1.0057 -0.0946 0.0427 22665TIP3 OH224568 4.268 9.893 3.133 0.2535 -0.2650 0.8074 22665TIP3 H124569 4.355 9.899 3.172 -0.1159 1.2338 1.4634 22665TIP3 H224570 4.225 9.823 3.182 1.1505 -1.1918 0.3099 22666TIP3 OH224571 6.785 7.623 10.392 -0.8350 0.2012 -0.0267 22666TIP3 H124572 6.811 7.587 10.477 -0.6545 0.8783 0.2167 22666TIP3 H224573 6.741 7.705 10.414 0.3219 1.0128 -0.6432 22667TIP3 OH224574 6.706 8.455 13.343 -0.0167 -1.0241 -0.1713 22667TIP3 H124575 6.630 8.497 13.383 0.8325 -0.4165 0.8589 22667TIP3 H224576 6.697 8.474 13.250 -1.4748 -1.5486 -0.1642 22668TIP3 OH224577 1.141 3.855 12.420 -0.2370 -0.0405 0.2273 22668TIP3 H124578 1.116 3.917 12.352 -0.3896 0.5130 0.7762 22668TIP3 H224579 1.069 3.792 12.423 1.5328 -2.5039 -2.8767 22669TIP3 OH224580 3.722 11.439 10.300 0.2019 -0.1936 -0.0592 22669TIP3 H124581 3.662 11.397 10.238 -0.2333 0.8139 -0.3481 22669TIP3 H224582 3.729 11.376 10.372 -0.4041 -0.7725 -0.4853 22670TIP3 OH224583 6.404 10.228 2.367 -0.3469 0.2329 0.4671 22670TIP3 H124584 6.362 10.311 2.343 0.3220 0.9217 1.6052 22670TIP3 H224585 6.483 10.224 2.314 1.4158 2.0150 2.7661 22671TIP3 OH224586 6.167 8.854 2.968 0.3220 -0.4167 -0.4440 22671TIP3 H124587 6.073 8.840 2.979 0.1653 1.2989 1.0125 22671TIP3 H224588 6.205 8.824 3.050 0.7492 0.8691 -0.1375 22672TIP3 OH224589 7.670 1.261 9.605 0.1328 0.7230 0.1982 22672TIP3 H124590 7.683 1.320 9.532 -1.9139 0.5685 -0.3447 22672TIP3 H224591 7.657 1.175 9.565 1.9795 0.0358 0.9257 22673TIP3 OH224592 3.803 6.961 11.449 0.3820 0.0073 -0.2162 22673TIP3 H124593 3.824 6.889 11.508 0.1751 -0.9262 -1.2383 22673TIP3 H224594 3.785 7.036 11.506 1.9595 -0.3744 0.8317 22674TIP3 OH224595 6.608 6.682 3.883 0.4835 -0.2924 0.0650 22674TIP3 H124596 6.663 6.604 3.878 -0.4555 -0.9095 -1.2590 22674TIP3 H224597 6.557 6.681 3.802 1.2486 2.3244 -0.5444 22675TIP3 OH224598 0.859 5.534 12.087 -0.2212 -0.1462 -0.6794 22675TIP3 H124599 0.789 5.477 12.055 0.1029 -1.0233 0.1263 22675TIP3 H224600 0.935 5.477 12.095 -0.5808 -0.3411 2.8286 22676TIP3 OH224601 4.060 7.992 10.746 0.0428 -0.1025 -0.0080 22676TIP3 H124602 4.012 8.075 10.749 -1.4091 -0.7872 4.4384 22676TIP3 H224603 4.150 8.016 10.766 -0.3651 0.4940 1.2606 22677TIP3 OH224604 6.583 3.266 3.434 0.3923 -0.1733 -0.3370 22677TIP3 H124605 6.509 3.221 3.475 -0.5634 1.0530 -0.6720 22677TIP3 H224606 6.654 3.201 3.434 -1.1652 -1.9620 -1.5549 22678TIP3 OH224607 3.044 0.970 2.530 -0.7197 0.2043 -0.0400 22678TIP3 H124608 2.989 0.986 2.453 -1.3739 0.4341 0.4674 22678TIP3 H224609 3.093 1.051 2.541 -0.1708 -0.0484 -0.5730 22679TIP3 OH224610 9.618 4.779 2.088 -0.1489 0.2136 -0.4359 22679TIP3 H124611 9.621 4.769 2.184 1.2932 0.1000 -0.4658 22679TIP3 H224612 9.571 4.861 2.074 -0.2523 0.3071 0.3782 22680TIP3 OH224613 10.822 4.164 0.424 0.2395 0.6471 -0.1295 22680TIP3 H124614 10.729 4.155 0.401 0.6554 -2.1547 -1.1855 22680TIP3 H224615 10.822 4.202 0.512 -2.0417 -1.1262 0.7425 22681TIP3 OH224616 3.373 6.121 0.797 -0.3412 -0.1470 -0.6016 22681TIP3 H124617 3.451 6.130 0.852 0.2187 -3.0999 -0.7409 22681TIP3 H224618 3.406 6.135 0.708 -0.1402 -0.6043 -0.5993 22682TIP3 OH224619 1.948 4.841 2.100 0.6597 0.4414 0.2428 22682TIP3 H124620 2.007 4.908 2.134 2.2950 -2.1728 3.2048 22682TIP3 H224621 2.006 4.783 2.050 0.0553 -0.5733 0.6849 22683TIP3 OH224622 3.301 6.899 10.638 0.3142 -0.3054 -0.2961 22683TIP3 H124623 3.386 6.867 10.609 0.5324 -1.6354 1.5960 22683TIP3 H224624 3.242 6.824 10.626 -0.2066 0.0549 -0.0169 22684TIP3 OH224625 10.729 1.955 10.856 0.2372 0.1640 0.7766 22684TIP3 H124626 10.817 1.989 10.841 0.1862 -0.7746 -2.4755 22684TIP3 H224627 10.741 1.887 10.922 1.9046 0.3243 0.6837 22685TIP3 OH224628 9.158 7.334 2.061 0.2255 0.4534 0.0653 22685TIP3 H124629 9.074 7.356 2.023 -0.6975 1.1702 2.3267 22685TIP3 H224630 9.209 7.415 2.056 -0.3513 0.9371 1.3500 22686TIP3 OH224631 5.378 7.522 8.458 -0.6021 0.3071 -0.4899 22686TIP3 H124632 5.453 7.470 8.428 -1.4305 -1.7081 0.7045 22686TIP3 H224633 5.410 7.612 8.460 1.0094 -0.1439 -2.3545 22687TIP3 OH224634 3.830 8.011 3.206 -0.4609 0.6985 0.0422 22687TIP3 H124635 3.882 8.067 3.149 1.4225 -1.8104 -0.8793 22687TIP3 H224636 3.828 8.058 3.290 3.6809 0.9039 0.2644 22688TIP3 OH224637 7.921 2.607 11.228 -0.2575 0.5589 -0.5504 22688TIP3 H124638 7.910 2.684 11.283 -1.0360 0.3573 -0.4049 22688TIP3 H224639 7.842 2.604 11.175 0.0355 0.1909 -0.9752 22689TIP3 OH224640 11.624 8.998 0.600 -0.0082 0.2499 0.1728 22689TIP3 H124641 11.649 8.917 0.645 -1.7425 0.0145 0.7876 22689TIP3 H224642 11.532 9.010 0.623 0.3662 2.7334 0.5927 22690TIP3 OH224643 11.019 4.138 3.129 -0.5395 0.6293 0.1768 22690TIP3 H124644 10.945 4.140 3.191 -1.9084 2.5100 -1.4145 22690TIP3 H224645 10.982 4.100 3.049 0.6478 0.2110 -0.1913 22691TIP3 OH224646 4.309 0.074 0.619 -0.3802 0.0464 -0.2233 22691TIP3 H124647 4.352 -0.004 0.584 -1.5702 -0.6396 -0.2103 22691TIP3 H224648 4.378 0.140 0.624 1.2993 -1.7521 2.2252 22692TIP3 OH224649 7.434 1.590 1.834 -0.0173 -0.0089 0.3995 22692TIP3 H124650 7.476 1.579 1.749 -0.9466 -1.9828 0.1358 22692TIP3 H224651 7.458 1.679 1.862 -0.3585 1.0224 -2.2835 22693TIP3 OH224652 7.950 6.510 9.930 0.1872 -0.0882 -0.5209 22693TIP3 H124653 8.004 6.504 9.851 0.8689 1.0394 -0.1716 22693TIP3 H224654 7.965 6.599 9.962 -1.6731 0.1532 -0.2434 22694TIP3 OH224655 0.468 10.884 12.525 -0.4146 0.2713 -0.3736 22694TIP3 H124656 0.395 10.829 12.498 -2.1337 2.1436 0.1660 22694TIP3 H224657 0.433 10.938 12.596 1.6133 1.0185 0.1536 22695TIP3 OH224658 8.962 0.691 0.308 0.1974 0.3203 0.4279 22695TIP3 H124659 8.958 0.617 0.247 1.6491 0.5192 0.0548 22695TIP3 H224660 9.023 0.752 0.268 -2.0698 2.4724 -0.0023 22696TIP3 OH224661 3.809 8.610 10.697 -0.2351 0.4965 0.3539 22696TIP3 H124662 3.754 8.545 10.652 0.0140 1.0682 -0.8249 22696TIP3 H224663 3.814 8.683 10.635 0.4978 1.1314 1.1474 22697TIP3 OH224664 8.654 11.269 2.293 -0.1180 -0.2949 0.0276 22697TIP3 H124665 8.708 11.194 2.267 -0.5077 -0.4101 -0.4636 22697TIP3 H224666 8.713 11.344 2.291 0.2192 -0.5527 0.2993 22698TIP3 OH224667 1.685 9.904 11.286 0.5209 0.6843 0.2297 22698TIP3 H124668 1.708 9.824 11.239 1.2877 0.2931 1.2440 22698TIP3 H224669 1.754 9.966 11.261 1.2230 0.3190 1.2078 22699TIP3 OH224670 8.135 9.936 9.787 0.2457 -0.2780 0.1898 22699TIP3 H124671 8.069 9.992 9.828 -0.4146 -2.9208 3.1590 22699TIP3 H224672 8.089 9.892 9.716 -0.2502 0.2462 0.1800 22700TIP3 OH224673 1.039 8.665 11.519 0.0608 -0.1383 -0.3274 22700TIP3 H124674 0.962 8.624 11.479 -0.2522 0.0797 0.0333 22700TIP3 H224675 1.113 8.634 11.468 -0.3416 0.2237 -1.1429 22701TIP3 OH224676 3.467 0.351 13.554 0.3560 0.2256 0.0862 22701TIP3 H124677 3.419 0.268 13.552 -1.2635 0.9734 2.8750 22701TIP3 H224678 3.558 0.326 13.536 -0.5405 -1.6072 -2.6592 22702TIP3 OH224679 3.752 11.256 12.858 -0.1987 -0.0051 0.1134 22702TIP3 H124680 3.711 11.342 12.871 2.2361 1.3582 -0.6118 22702TIP3 H224681 3.728 11.232 12.769 -0.4720 0.1432 0.1431 22703TIP3 OH224682 5.213 9.747 1.110 0.2345 0.4910 -0.3423 22703TIP3 H124683 5.254 9.796 1.181 -0.6294 1.2109 -0.3110 22703TIP3 H224684 5.125 9.727 1.143 1.4203 -3.6833 0.8445 22704TIP3 OH224685 8.113 8.988 12.293 -0.5747 -0.1140 0.5446 22704TIP3 H124686 8.197 8.956 12.260 -0.1411 2.4878 -1.1698 22704TIP3 H224687 8.058 8.910 12.298 1.5168 -1.6798 0.3845 22705TIP3 OH224688 2.224 11.441 8.639 0.4951 0.3528 -0.0462 22705TIP3 H124689 2.165 11.516 8.632 -0.2529 -0.3455 -1.6991 22705TIP3 H224690 2.281 11.463 8.712 -0.8980 1.6903 0.7056 22706TIP3 OH224691 6.022 7.918 0.581 0.0187 -0.3762 -0.3665 22706TIP3 H124692 5.976 7.905 0.498 -0.0097 1.1472 -0.6149 22706TIP3 H224693 6.021 8.013 0.594 1.3122 -0.4774 0.6356 22707TIP3 OH224694 5.600 7.286 4.456 0.0634 -0.1028 0.3285 22707TIP3 H124695 5.670 7.243 4.504 -1.4123 -1.0189 1.7796 22707TIP3 H224696 5.644 7.334 4.386 2.5157 2.3305 3.2459 22708TIP3 OH224697 6.789 7.904 11.995 -0.0399 0.0874 -0.9955 22708TIP3 H124698 6.831 7.824 12.025 -0.2753 -1.2514 -3.8996 22708TIP3 H224699 6.700 7.878 11.971 -0.8974 1.7629 0.1269 22709TIP3 OH224700 6.922 3.906 9.527 0.3451 0.3259 0.2119 22709TIP3 H124701 6.893 3.979 9.472 -1.7603 -0.6482 -0.1042 22709TIP3 H224702 6.857 3.837 9.510 2.2098 -1.6208 0.5276 22710TIP3 OH224703 6.666 10.434 10.073 -0.5925 -0.7925 0.0615 22710TIP3 H124704 6.685 10.342 10.055 -1.3243 -1.0112 0.3566 22710TIP3 H224705 6.701 10.448 10.161 -0.6080 -0.8302 0.0742 22711TIP3 OH224706 8.295 10.738 9.781 -0.1271 -0.0031 0.2522 22711TIP3 H124707 8.247 10.792 9.719 0.7729 -0.3650 -0.7947 22711TIP3 H224708 8.357 10.689 9.727 0.0282 -1.0395 1.3347 22712TIP3 OH224709 6.941 1.948 4.792 0.2505 0.0342 0.1602 22712TIP3 H124710 7.034 1.963 4.779 0.4067 -0.8329 0.1826 22712TIP3 H224711 6.935 1.855 4.814 -0.5677 0.1941 0.6669 22713TIP3 OH224712 2.977 8.795 13.031 0.0736 0.6217 0.2580 22713TIP3 H124713 2.964 8.786 13.125 0.1005 -0.9312 0.1296 22713TIP3 H224714 2.906 8.745 12.991 1.9332 -1.5827 -0.4897 22714TIP3 OH224715 7.407 1.780 9.649 0.4218 0.0935 -0.4981 22714TIP3 H124716 7.330 1.824 9.613 -0.4852 -1.4340 -0.5087 22714TIP3 H224717 7.378 1.743 9.732 1.3461 0.0449 -0.1755 22715TIP3 OH224718 4.288 3.325 10.562 0.2549 -0.1249 -0.2902 22715TIP3 H124719 4.311 3.342 10.470 -1.8490 1.5669 -0.5565 22715TIP3 H224720 4.372 3.332 10.608 1.6245 -2.3255 -2.1602 22716TIP3 OH224721 8.503 6.424 11.387 0.1829 1.0865 -0.1551 22716TIP3 H124722 8.489 6.360 11.318 0.0456 -0.4324 1.2265 22716TIP3 H224723 8.466 6.505 11.352 3.2978 1.3985 -3.3318 22717TIP3 OH224724 2.982 6.563 11.680 0.4469 0.5702 -0.6047 22717TIP3 H124725 3.063 6.587 11.635 1.0278 0.8102 0.5355 22717TIP3 H224726 2.978 6.468 11.674 0.8594 0.5519 -0.6047 22718TIP3 OH224727 0.053 0.205 1.777 -0.7779 0.8693 0.0595 22718TIP3 H124728 0.063 0.276 1.841 -1.5670 0.4982 0.6115 22718TIP3 H224729 0.013 0.247 1.701 2.3500 1.8355 -1.2029 22719TIP3 OH224730 8.648 4.192 1.338 -0.3569 -0.4065 0.2178 22719TIP3 H124731 8.651 4.251 1.263 0.8343 -2.2673 -1.2680 22719TIP3 H224732 8.554 4.184 1.358 -0.6371 0.7349 -0.5126 22720TIP3 OH224733 3.688 8.867 10.743 -0.8565 0.5512 0.3530 22720TIP3 H124734 3.661 8.784 10.781 -0.6721 0.0127 -0.6748 22720TIP3 H224735 3.617 8.927 10.764 -0.7532 0.2809 1.5485 22721TIP3 OH224736 11.072 2.651 1.846 -0.2385 0.1362 -0.5874 22721TIP3 H124737 10.985 2.613 1.832 -0.6532 0.7822 0.2034 22721TIP3 H224738 11.132 2.587 1.808 -0.9451 -1.1736 0.4178 22722TIP3 OH224739 2.019 0.197 4.066 -0.1974 -0.0607 0.3416 22722TIP3 H124740 1.981 0.110 4.057 -0.9802 -0.0753 2.9361 22722TIP3 H224741 2.083 0.203 3.995 -0.4933 -2.5229 -0.2272 22723TIP3 OH224742 7.739 4.913 0.425 0.4718 0.0867 0.0095 22723TIP3 H124743 7.711 4.952 0.342 -0.6583 0.7448 0.6712 22723TIP3 H224744 7.829 4.887 0.410 -0.1588 -1.2184 -1.9150 22724TIP3 OH224745 11.060 9.097 0.030 0.4926 0.1539 0.0334 22724TIP3 H124746 11.093 9.131 -0.053 1.3150 -0.1518 0.2243 22724TIP3 H224747 11.051 9.174 0.086 -4.2588 1.1034 -1.6019 22725TIP3 OH224748 3.079 8.076 3.681 -0.3002 -0.0544 -0.0069 22725TIP3 H124749 3.103 8.074 3.589 0.4362 -0.7411 0.1883 22725TIP3 H224750 3.010 8.010 3.689 1.4677 -1.9751 0.3903 22726TIP3 OH224751 5.443 11.600 11.122 0.0596 0.2044 0.1793 22726TIP3 H124752 5.419 11.661 11.052 0.9326 -0.8075 -1.0472 22726TIP3 H224753 5.538 11.596 11.119 0.1088 0.1459 1.4532 22727TIP3 OH224754 9.148 5.916 11.966 0.2565 0.1838 0.2311 22727TIP3 H124755 9.065 5.925 11.920 1.1503 1.4296 -1.2242 22727TIP3 H224756 9.144 5.829 12.005 -0.7581 -0.7821 -1.8427 22728TIP3 OH224757 5.212 8.061 11.530 -0.5224 0.4015 0.7902 22728TIP3 H124758 5.281 8.125 11.511 0.8524 -0.9839 0.9215 22728TIP3 H224759 5.180 8.085 11.617 0.1284 0.7720 0.9319 22729TIP3 OH224760 4.507 8.029 4.297 0.6468 0.3026 0.1329 22729TIP3 H124761 4.462 8.034 4.212 1.0142 1.2895 -0.0080 22729TIP3 H224762 4.438 8.043 4.361 0.4302 -0.0805 -0.0115 22730TIP3 OH224763 1.654 1.002 13.126 0.5320 0.2172 -0.0563 22730TIP3 H124764 1.645 0.979 13.219 0.7131 0.9668 0.1542 22730TIP3 H224765 1.680 0.920 13.083 -0.9947 -0.4978 0.3126 22731TIP3 OH224766 8.668 1.928 9.850 -0.7546 0.2090 0.3721 22731TIP3 H124767 8.686 1.961 9.762 -0.7196 0.5194 0.4942 22731TIP3 H224768 8.736 1.862 9.865 -0.2482 0.7552 0.4961 22732TIP3 OH224769 2.395 5.589 8.978 -0.5052 0.2122 -0.0554 22732TIP3 H124770 2.377 5.513 8.922 -1.2019 0.1193 0.2788 22732TIP3 H224771 2.343 5.573 9.056 -0.7765 1.1087 -0.0437 22733TIP3 OH224772 10.267 7.808 12.888 -0.4992 0.2060 0.0531 22733TIP3 H124773 10.329 7.878 12.904 0.0121 -0.1398 -0.4143 22733TIP3 H224774 10.232 7.825 12.801 -0.3739 -0.1217 -0.0614 22734TIP3 OH224775 5.190 10.695 3.611 0.7119 -0.2044 0.6078 22734TIP3 H124776 5.100 10.728 3.617 1.1444 1.0392 0.5222 22734TIP3 H224777 5.185 10.605 3.643 -0.7995 -0.6141 -0.6304 22735TIP3 OH224778 4.263 6.036 9.999 -0.1697 -0.3625 0.4538 22735TIP3 H124779 4.247 6.122 10.039 2.0304 0.1188 0.4321 22735TIP3 H224780 4.305 6.057 9.915 -2.2770 -1.4328 -0.9509 22736TIP3 OH224781 2.687 2.033 0.081 -0.5373 -0.1440 0.7028 22736TIP3 H124782 2.660 2.112 0.033 0.5958 -0.3943 -0.4139 22736TIP3 H224783 2.679 1.962 0.016 -0.8718 -0.8372 1.4870 22737TIP3 OH224784 10.146 7.127 11.452 0.2868 0.0404 0.5924 22737TIP3 H124785 10.181 7.109 11.364 2.5191 -4.4162 2.0967 22737TIP3 H224786 10.067 7.073 11.458 0.7669 -0.5682 1.6541 22738TIP3 OH224787 11.529 7.553 2.151 -0.5035 -0.3586 -0.0951 22738TIP3 H124788 11.560 7.526 2.065 0.2991 -1.3685 0.4939 22738TIP3 H224789 11.491 7.474 2.190 0.0898 -0.1799 0.8785 22739TIP3 OH224790 2.442 5.326 1.382 -0.3508 -0.0905 -0.1892 22739TIP3 H124791 2.507 5.305 1.449 -0.9420 3.3658 1.7383 22739TIP3 H224792 2.398 5.243 1.364 1.2414 -1.5770 2.1492 22740TIP3 OH224793 10.618 7.094 13.179 0.0563 -0.3344 0.0604 22740TIP3 H124794 10.613 7.113 13.086 0.6422 2.8674 0.5854 22740TIP3 H224795 10.527 7.096 13.209 0.0092 0.6631 -0.1259 22741TIP3 OH224796 1.474 9.063 2.165 0.1043 0.2420 0.2065 22741TIP3 H124797 1.567 9.037 2.165 0.3692 1.0837 -1.1761 22741TIP3 H224798 1.430 8.994 2.214 1.1345 -1.4195 -1.1105 22742TIP3 OH224799 -0.016 4.386 1.644 -0.7686 -0.3888 -0.1872 22742TIP3 H124800 -0.043 4.390 1.736 -0.4206 -0.7193 -0.0683 22742TIP3 H224801 0.074 4.419 1.644 -1.7772 2.6017 -0.8604 22743TIP3 OH224802 1.286 1.050 9.829 0.8376 0.0893 0.1163 22743TIP3 H124803 1.263 0.989 9.900 -2.5710 -1.4089 -2.0347 22743TIP3 H224804 1.289 0.995 9.751 -0.8512 2.3844 -1.6879 22744TIP3 OH224805 9.897 2.960 1.927 -0.3591 -0.5731 0.1983 22744TIP3 H124806 9.889 2.986 2.019 -0.3305 0.2381 -0.0237 22744TIP3 H224807 9.984 2.989 1.901 -0.5540 -0.3585 -0.2243 22745TIP3 OH224808 1.663 10.881 3.589 -0.2848 0.7935 0.3687 22745TIP3 H124809 1.704 10.795 3.585 3.1936 2.2432 1.0560 22745TIP3 H224810 1.662 10.912 3.499 -2.5960 -0.3302 -0.0424 22746TIP3 OH224811 6.389 8.299 2.509 -0.6118 -0.5415 0.5592 22746TIP3 H124812 6.294 8.310 2.498 -0.9651 -1.1024 2.6102 22746TIP3 H224813 6.398 8.256 2.594 1.5308 0.1415 0.7325 22747TIP3 OH224814 6.622 8.702 10.172 0.1117 -0.5001 -0.4205 22747TIP3 H124815 6.580 8.631 10.220 -0.0471 -1.6282 -2.1163 22747TIP3 H224816 6.600 8.684 10.080 4.2497 -1.2292 -1.4750 22748TIP3 OH224817 4.206 7.214 12.702 -0.0686 0.3433 -0.0662 22748TIP3 H124818 4.292 7.176 12.720 -0.3421 -1.3425 -1.9907 22748TIP3 H224819 4.225 7.304 12.676 0.9645 0.3984 0.7636 22749TIP3 OH224820 6.316 6.433 1.254 -0.0315 -0.0361 0.0503 22749TIP3 H124821 6.241 6.439 1.314 -0.5483 0.6837 -0.6537 22749TIP3 H224822 6.313 6.343 1.220 0.3335 -0.4971 1.1593 22750TIP3 OH224823 8.192 8.709 0.756 0.1631 0.0019 0.6895 22750TIP3 H124824 8.236 8.637 0.710 -0.4096 -0.2508 0.5300 22750TIP3 H224825 8.131 8.745 0.691 0.3832 0.5764 0.7993 22751TIP3 OH224826 11.394 10.233 11.539 0.2077 -0.1243 -0.3665 22751TIP3 H124827 11.416 10.191 11.622 -0.6399 -0.8717 -0.5075 22751TIP3 H224828 11.429 10.173 11.473 -2.0661 -1.3022 -0.5949 22752TIP3 OH224829 5.880 4.374 10.807 0.3052 -0.3385 0.2381 22752TIP3 H124830 5.899 4.370 10.713 0.9605 4.2314 -0.0688 22752TIP3 H224831 5.797 4.421 10.813 -0.0493 -1.1032 1.9846 22753TIP3 OH224832 1.798 7.977 4.764 -0.0311 -0.0775 0.4731 22753TIP3 H124833 1.786 8.072 4.760 1.1014 0.0411 -0.8701 22753TIP3 H224834 1.711 7.941 4.747 0.0433 0.7335 -1.9591 22754TIP3 OH224835 7.122 1.503 12.875 0.3828 -0.2960 -0.7874 22754TIP3 H124836 7.059 1.431 12.883 1.6013 -1.5551 -1.8185 22754TIP3 H224837 7.113 1.532 12.784 2.9658 -2.2369 -1.7896 22755TIP3 OH224838 8.988 3.456 2.955 0.1878 -0.4957 0.1704 22755TIP3 H124839 9.079 3.479 2.977 0.4181 -1.5659 0.4049 22755TIP3 H224840 8.969 3.506 2.876 0.6449 0.4958 0.6603 22756TIP3 OH224841 4.640 2.886 12.996 0.3355 0.8766 -0.1507 22756TIP3 H124842 4.687 2.879 13.079 -0.9919 0.6970 0.6122 22756TIP3 H224843 4.688 2.829 12.936 0.2826 -0.3955 0.9849 22757TIP3 OH224844 4.115 6.549 2.304 -0.0205 -0.5641 0.2799 22757TIP3 H124845 4.147 6.534 2.393 -2.1714 -0.6889 1.0904 22757TIP3 H224846 4.178 6.611 2.266 0.2415 0.5011 2.3292 22758TIP3 OH224847 2.393 6.495 1.017 0.3348 -0.0747 0.5535 22758TIP3 H124848 2.303 6.481 0.987 -0.2182 -2.7041 2.9793 22758TIP3 H224849 2.447 6.470 0.942 -0.9149 0.6360 -0.6392 22759TIP3 OH224850 3.490 9.255 12.614 -0.5696 -0.2450 0.0192 22759TIP3 H124851 3.484 9.216 12.527 0.9524 -0.7792 0.1208 22759TIP3 H224852 3.403 9.240 12.653 -1.4066 0.3692 -1.5222 22760TIP3 OH224853 0.844 7.452 10.281 -0.5327 -0.0898 -0.0830 22760TIP3 H124854 0.922 7.439 10.335 0.1284 -0.0352 -0.9920 22760TIP3 H224855 0.873 7.511 10.211 -1.6479 0.6982 0.0918 22761TIP3 OH224856 2.729 8.301 1.457 0.4048 -0.1851 -0.0481 22761TIP3 H124857 2.646 8.323 1.499 0.9587 2.8971 -0.2830 22761TIP3 H224858 2.713 8.314 1.364 0.6872 -1.3823 -0.2728 22762TIP3 OH224859 7.856 9.407 10.548 -0.3935 -0.0494 0.4883 22762TIP3 H124860 7.832 9.342 10.614 0.6599 -1.5962 -0.5869 22762TIP3 H224861 7.920 9.362 10.492 0.6087 2.0020 -0.1295 22763TIP3 OH224862 4.099 8.984 1.195 0.1465 0.1552 0.1747 22763TIP3 H124863 4.069 8.894 1.184 -1.2071 0.4919 0.8017 22763TIP3 H224864 4.164 8.997 1.127 -2.3067 -0.1545 -2.4254 22764TIP3 OH224865 5.650 4.937 4.569 -0.5456 0.1447 0.4089 22764TIP3 H124866 5.635 4.928 4.475 -0.1040 -0.0068 0.3519 22764TIP3 H224867 5.563 4.950 4.606 -0.5299 2.7589 -0.2958 22765TIP3 OH224868 4.682 11.562 10.848 0.5075 -0.3560 -0.6596 22765TIP3 H124869 4.765 11.515 10.840 0.7655 -0.1213 0.4876 22765TIP3 H224870 4.695 11.642 10.796 1.7775 0.6736 1.1128 22766TIP3 OH224871 1.062 5.847 9.817 -0.9539 0.1856 -0.1014 22766TIP3 H124872 1.005 5.810 9.750 -1.7020 -1.1281 1.2018 22766TIP3 H224873 1.005 5.902 9.871 -0.9220 -0.7110 0.8879 22767TIP3 OH224874 0.367 7.491 9.000 -0.5695 -0.5757 0.3480 22767TIP3 H124875 0.369 7.534 9.086 -1.2290 0.6522 -0.2281 22767TIP3 H224876 0.389 7.560 8.938 -1.9048 -0.9892 -0.6309 22768TIP3 OH224877 3.756 8.205 9.894 0.0081 0.1996 0.3336 22768TIP3 H124878 3.708 8.271 9.944 0.2300 0.6437 -0.0229 22768TIP3 H224879 3.702 8.189 9.817 0.1981 0.3536 0.1649 22769TIP3 OH224880 0.361 5.463 3.464 -0.0026 -0.4223 0.0519 22769TIP3 H124881 0.298 5.492 3.398 0.5503 -1.6160 -1.0181 22769TIP3 H224882 0.446 5.485 3.428 0.2653 0.8304 1.3276 22770TIP3 OH224883 4.013 8.539 5.104 -0.0891 -0.2295 0.4029 22770TIP3 H124884 4.084 8.491 5.062 0.4211 1.4502 -0.7969 22770TIP3 H224885 4.051 8.575 5.184 0.3422 0.3978 -0.0737 22771TIP3 OH224886 4.337 3.758 0.135 -0.1471 -0.3034 0.0696 22771TIP3 H124887 4.305 3.811 0.208 -1.6292 0.3286 -0.9957 22771TIP3 H224888 4.269 3.693 0.121 -1.4393 1.4757 -2.6786 22772TIP3 OH224889 5.170 7.150 0.544 -0.5856 0.7682 -0.3846 22772TIP3 H124890 5.078 7.170 0.561 -0.1489 1.6947 1.0331 22772TIP3 H224891 5.194 7.211 0.474 -0.4842 2.1487 0.7956 22773TIP3 OH224892 5.544 9.125 3.781 0.1696 -0.5056 0.4062 22773TIP3 H124893 5.508 9.062 3.719 -0.0498 -0.5087 0.5324 22773TIP3 H224894 5.615 9.168 3.734 -0.5914 0.1514 -0.1859 22774TIP3 OH224895 4.749 5.689 1.901 -0.1947 0.0871 0.7160 22774TIP3 H124896 4.726 5.624 1.968 -2.4449 -0.0863 -0.1368 22774TIP3 H224897 4.770 5.768 1.951 0.4744 -0.6790 1.6937 22775TIP3 OH224898 1.355 7.371 10.744 -0.8504 -0.3635 -0.2675 22775TIP3 H124899 1.351 7.382 10.649 0.2820 -2.2546 -0.5936 22775TIP3 H224900 1.448 7.356 10.762 -0.8843 1.0056 1.3089 22776TIP3 OH224901 11.448 9.290 9.860 -0.1826 0.5070 0.2363 22776TIP3 H124902 11.512 9.296 9.931 -0.0110 0.4838 0.0850 22776TIP3 H224903 11.495 9.322 9.783 -0.6973 1.5368 0.3378 22777TIP3 OH224904 0.049 9.674 0.100 -0.2624 0.7543 -0.8368 22777TIP3 H124905 -0.045 9.660 0.114 -0.8129 1.2023 -3.5561 22777TIP3 H224906 0.064 9.765 0.128 -0.6558 0.7379 -0.5586 22778TIP3 OH224907 2.361 11.157 11.840 0.7665 0.4939 -0.0425 22778TIP3 H124908 2.325 11.096 11.776 2.4767 -0.5846 -0.0520 22778TIP3 H224909 2.417 11.104 11.895 0.9455 1.7742 1.0658 22779TIP3 OH224910 5.334 10.170 10.320 -0.3360 -0.3199 0.4363 22779TIP3 H124911 5.374 10.223 10.251 -0.4457 1.6624 1.8284 22779TIP3 H224912 5.408 10.133 10.367 -0.2533 -0.9721 -0.1842 22780TIP3 OH224913 10.403 11.152 9.890 0.4103 0.0669 0.3966 22780TIP3 H124914 10.330 11.195 9.845 0.5296 0.8168 0.8935 22780TIP3 H224915 10.453 11.110 9.820 -0.9656 -1.2094 0.1380 22781TIP3 OH224916 3.141 2.715 1.372 -0.5154 0.6176 -0.3986 22781TIP3 H124917 3.049 2.738 1.353 -0.6935 -0.9104 -1.5625 22781TIP3 H224918 3.149 2.625 1.343 1.4184 0.7721 -0.4160 22782TIP3 OH224919 3.070 3.272 9.477 -0.3270 -0.1187 -0.7054 22782TIP3 H124920 2.996 3.294 9.534 0.4359 -0.6858 0.5411 22782TIP3 H224921 3.036 3.284 9.389 -1.1480 2.1832 -0.1643 22783TIP3 OH224922 9.678 10.256 1.816 -0.4922 -0.1207 0.4516 22783TIP3 H124923 9.589 10.225 1.831 -0.5123 0.8033 2.5876 22783TIP3 H224924 9.734 10.190 1.855 -0.2085 -0.6882 -0.8677 22784TIP3 OH224925 3.903 3.679 12.310 0.0079 0.3908 -0.7682 22784TIP3 H124926 3.852 3.685 12.391 -0.3705 0.3579 -1.0026 22784TIP3 H224927 3.968 3.612 12.328 0.1609 0.6421 -0.3639 22785TIP3 OH224928 5.903 1.667 3.696 0.3408 -0.5412 0.1855 22785TIP3 H124929 5.941 1.742 3.743 1.3329 -0.4785 -0.6703 22785TIP3 H224930 5.958 1.658 3.618 -1.0000 -0.9144 -0.7468 22786TIP3 OH224931 5.356 7.542 11.799 -0.4764 -0.1291 0.1250 22786TIP3 H124932 5.434 7.498 11.832 -1.2567 -0.3025 1.8467 22786TIP3 H224933 5.286 7.478 11.811 -1.0117 0.2860 -0.7262 22787TIP3 OH224934 2.539 10.117 2.576 -0.4003 0.3457 -0.6970 22787TIP3 H124935 2.453 10.079 2.597 -1.6766 1.8517 -2.7565 22787TIP3 H224936 2.602 10.060 2.619 -2.4515 -0.2445 1.7803 22788TIP3 OH224937 0.250 10.753 10.913 -0.0575 0.2063 0.4890 22788TIP3 H124938 0.328 10.772 10.861 0.1843 0.7287 1.0175 22788TIP3 H224939 0.247 10.824 10.978 -1.3257 0.5603 0.0804 22789TIP3 OH224940 5.060 1.344 11.995 -0.0504 0.2161 -0.4804 22789TIP3 H124941 5.144 1.302 11.976 1.3891 1.4778 2.4150 22789TIP3 H224942 5.083 1.435 12.016 -2.0515 0.5037 0.7332 22790TIP3 OH224943 6.696 11.487 0.519 -0.4317 -0.2005 -0.1797 22790TIP3 H124944 6.648 11.438 0.586 0.8473 -0.1889 0.7854 22790TIP3 H224945 6.724 11.421 0.455 -2.1144 -0.1405 -1.0297 22791TIP3 OH224946 11.165 9.718 0.532 -0.5754 0.1930 0.0705 22791TIP3 H124947 11.194 9.798 0.577 -1.3484 1.5010 -1.6136 22791TIP3 H224948 11.098 9.749 0.471 -1.0804 -1.8133 -0.4467 22792TIP3 OH224949 4.197 1.473 0.349 0.6557 0.6655 0.1466 22792TIP3 H124950 4.107 1.464 0.379 0.7315 -0.1451 0.1546 22792TIP3 H224951 4.238 1.532 0.412 0.0444 1.3203 -0.0608 22793TIP3 OH224952 1.141 9.779 10.332 -0.1448 0.3054 -0.0181 22793TIP3 H124953 1.104 9.718 10.268 0.2701 0.0498 -0.0175 22793TIP3 H224954 1.226 9.740 10.355 1.2702 2.0935 -1.8464 22794TIP3 OH224955 0.723 9.181 2.354 0.3962 -0.0416 -0.0674 22794TIP3 H124956 0.779 9.231 2.295 0.7253 -0.3362 -0.0105 22794TIP3 H224957 0.776 9.170 2.433 0.4390 -0.7159 -0.1831 22795TIP3 OH224958 4.506 1.537 1.450 0.6748 -0.2250 -0.0705 22795TIP3 H124959 4.415 1.563 1.464 1.2626 0.4331 3.5547 22795TIP3 H224960 4.553 1.574 1.525 3.4902 -2.7360 -0.4166 22796TIP3 OH224961 11.372 4.044 0.337 -0.1387 0.3066 0.3278 22796TIP3 H124962 11.289 4.076 0.302 0.0954 0.8726 0.2660 22796TIP3 H224963 11.436 4.063 0.267 -0.3905 -2.7545 -0.8812 22797TIP3 OH224964 4.899 9.889 0.558 -0.3219 0.2095 -0.0326 22797TIP3 H124965 4.982 9.913 0.517 -0.3640 -0.7694 -0.7349 22797TIP3 H224966 4.894 9.942 0.637 0.3177 1.3049 -0.7102 22798TIP3 OH224967 0.780 4.467 10.246 0.4074 -0.4120 0.3398 22798TIP3 H124968 0.805 4.378 10.271 1.5570 -0.2548 -0.1964 22798TIP3 H224969 0.727 4.456 10.167 -0.2566 -0.6671 0.8085 22799TIP3 OH224970 0.527 10.284 2.731 -0.1455 0.2766 -0.0472 22799TIP3 H124971 0.601 10.272 2.792 -0.5929 -0.8358 0.2916 22799TIP3 H224972 0.451 10.254 2.780 -0.5909 -0.1354 -0.9803 22800TIP3 OH224973 1.593 11.202 10.312 0.6637 -0.0358 -0.1008 22800TIP3 H124974 1.683 11.180 10.288 0.8450 0.6631 -0.0906 22800TIP3 H224975 1.591 11.298 10.310 0.0704 -0.0322 0.4616 22801TIP3 OH224976 3.188 7.396 1.913 -0.4323 -0.6856 -0.0610 22801TIP3 H124977 3.172 7.358 1.827 -0.4464 0.1032 -0.4128 22801TIP3 H224978 3.106 7.381 1.961 -1.4183 1.1278 -1.0415 22802TIP3 OH224979 0.325 5.735 12.068 0.3500 -0.4376 0.6556 22802TIP3 H124980 0.349 5.825 12.090 -0.2950 -0.1366 0.1757 22802TIP3 H224981 0.404 5.684 12.085 -0.1607 -0.3215 3.9644 22803TIP3 OH224982 0.155 8.620 10.513 -0.2874 0.5477 0.4848 22803TIP3 H124983 0.076 8.565 10.510 0.1938 -0.1956 0.9262 22803TIP3 H224984 0.216 8.570 10.568 0.2592 1.4195 0.6848 22804TIP3 OH224985 0.823 0.083 11.010 0.3139 0.0692 -0.2988 22804TIP3 H124986 0.863 0.064 11.094 -0.7458 -0.0845 0.1899 22804TIP3 H224987 0.890 0.061 10.945 0.5044 -1.5688 0.4111 22805TIP3 OH224988 2.691 11.461 2.721 0.5085 -0.0036 0.2170 22805TIP3 H124989 2.729 11.546 2.699 1.1383 -0.3701 -0.1335 22805TIP3 H224990 2.644 11.434 2.642 0.5634 -0.1157 0.2218 22806TIP3 OH224991 3.011 8.920 0.455 -0.0593 -0.4125 -0.6621 22806TIP3 H124992 3.016 8.936 0.361 0.6731 -1.4982 -0.8191 22806TIP3 H224993 3.094 8.879 0.477 0.4448 1.2763 0.7659 22807TIP3 OH224994 5.626 7.871 3.016 0.4646 -0.4395 -0.4196 22807TIP3 H124995 5.636 7.893 2.923 0.2632 0.4786 -0.2384 22807TIP3 H224996 5.700 7.813 3.034 0.1700 -1.1064 -1.2892 22808TIP3 OH224997 5.055 3.011 10.507 -0.5008 -0.4191 -0.7480 22808TIP3 H124998 4.992 2.971 10.446 -0.4022 1.1694 -1.9702 22808TIP3 H224999 5.070 3.099 10.471 -0.4355 0.5965 1.6122 22809TIP3 OH225000 0.740 7.898 3.236 0.0380 -0.3940 0.0095 22809TIP3 H125001 0.666 7.956 3.253 1.8600 1.5797 1.8073 22809TIP3 H225002 0.712 7.813 3.268 -1.6030 0.1741 0.1812 22810TIP3 OH225003 10.196 4.112 9.559 0.5252 -0.2144 0.2340 22810TIP3 H125004 10.132 4.178 9.583 1.6464 1.6098 -1.4160 22810TIP3 H225005 10.152 4.058 9.493 0.2046 0.1259 0.1662 22811TIP3 OH225006 0.632 9.270 13.493 -0.1991 -0.2876 -0.1073 22811TIP3 H125007 0.708 9.251 13.548 -1.3408 -1.2534 1.2238 22811TIP3 H225008 0.588 9.343 13.536 -0.1277 0.1508 -0.7641 22812TIP3 OH225009 6.583 8.582 11.756 -0.6211 -0.7184 -0.6031 22812TIP3 H125010 6.523 8.548 11.822 -1.1685 -1.5698 -1.5228 22812TIP3 H225011 6.632 8.651 11.802 -2.7733 0.4949 -0.0099 22813TIP3 OH225012 0.610 7.404 12.142 0.1954 -0.6549 -0.6778 22813TIP3 H125013 0.528 7.359 12.164 -0.1209 0.0550 -0.3689 22813TIP3 H225014 0.583 7.493 12.122 0.2541 -1.3827 -5.0858 22814TIP3 OH225015 1.426 7.941 12.258 -0.4782 -0.0312 -0.0762 22814TIP3 H125016 1.410 7.971 12.168 -2.2953 1.5660 0.7021 22814TIP3 H225017 1.438 7.846 12.250 -2.5943 -0.2450 -1.8351 22815TIP3 OH225018 11.526 4.099 10.138 0.0750 -0.2784 -0.3247 22815TIP3 H125019 11.476 4.051 10.072 -0.1762 -0.4355 -0.0228 22815TIP3 H225020 11.586 4.035 10.176 1.5237 0.2171 -1.6548 22816TIP3 OH225021 11.344 3.616 1.663 0.2501 -0.1888 -0.1996 22816TIP3 H125022 11.319 3.648 1.749 -0.7948 -0.9421 -0.2085 22816TIP3 H225023 11.397 3.687 1.626 -3.1185 2.2536 -0.7845 22817TIP3 OH225024 0.909 5.890 1.755 0.7671 -0.2271 0.2892 22817TIP3 H125025 0.966 5.958 1.721 -1.1401 1.7365 0.7179 22817TIP3 H225026 0.848 5.871 1.684 0.4607 -0.5060 0.6181 22818TIP3 OH225027 2.034 9.488 10.975 0.8776 0.5726 0.0095 22818TIP3 H125028 2.047 9.489 11.070 -0.0862 0.8764 0.1470 22818TIP3 H225029 1.991 9.404 10.958 1.0169 0.5347 -0.1607 22819TIP3 OH225030 8.322 6.256 0.645 -0.5718 -0.0721 -0.5067 22819TIP3 H125031 8.389 6.300 0.592 -0.6601 -0.4586 -0.9492 22819TIP3 H225032 8.333 6.292 0.733 0.9527 -0.9323 -0.3138 22820TIP3 OH225033 4.072 8.191 12.571 0.1806 0.6052 -0.3880 22820TIP3 H125034 4.071 8.213 12.477 -2.3020 -1.3346 -0.9302 22820TIP3 H225035 4.012 8.254 12.610 -0.7312 -0.1177 -0.5795 22821TIP3 OH225036 7.820 7.494 10.528 -0.1798 -0.4978 0.6295 22821TIP3 H125037 7.751 7.458 10.584 0.4292 -0.0141 1.7171 22821TIP3 H225038 7.781 7.571 10.488 -0.5938 -0.7968 0.4515 22822TIP3 OH225039 5.617 1.803 12.899 -0.2108 -0.1032 -0.1176 22822TIP3 H125040 5.655 1.718 12.922 -1.8712 -0.5084 1.3033 22822TIP3 H225041 5.621 1.806 12.803 1.2589 -1.0924 -0.1174 22823TIP3 OH225042 6.250 0.003 1.647 0.8932 -0.5008 0.7492 22823TIP3 H125043 6.271 0.022 1.739 -0.2217 0.7477 0.7786 22823TIP3 H225044 6.188 0.071 1.622 0.1367 -1.6030 -0.5445 22824TIP3 OH225045 9.204 6.674 13.495 -0.0664 -0.9245 0.2223 22824TIP3 H125046 9.198 6.739 13.425 -0.9867 -0.4152 0.7534 22824TIP3 H225047 9.138 6.609 13.473 0.6915 -1.5764 -0.1819 22825TIP3 OH225048 3.959 7.027 11.230 -0.3593 -0.5457 -0.2075 22825TIP3 H125049 3.899 7.016 11.304 0.4812 0.8488 0.7181 22825TIP3 H225050 4.044 7.042 11.269 0.8816 -3.4050 -1.5095 22826TIP3 OH225051 6.119 8.295 11.610 0.1263 -0.3736 0.3215 22826TIP3 H125052 6.107 8.375 11.559 -1.0320 -0.2770 0.7177 22826TIP3 H225053 6.114 8.224 11.546 0.8908 -0.1460 0.0060 22827TIP3 OH225054 2.129 10.410 9.875 0.6415 -0.1460 0.4755 22827TIP3 H125055 2.219 10.406 9.843 0.5561 2.3475 -0.3201 22827TIP3 H225056 2.084 10.340 9.827 1.6838 0.0505 -0.8744 22828TIP3 OH225057 2.045 4.231 4.245 0.2463 -0.0215 -0.0197 22828TIP3 H125058 1.950 4.236 4.230 0.3938 -0.1032 -1.0771 22828TIP3 H225059 2.056 4.251 4.338 -0.8583 -0.5541 0.2437 22829TIP3 OH225060 2.004 3.809 10.906 -0.0215 0.0938 0.1552 22829TIP3 H125061 1.922 3.780 10.946 -0.6083 -0.0261 -1.0806 22829TIP3 H225062 2.069 3.746 10.935 -0.0367 0.9758 2.2992 22830TIP3 OH225063 8.141 8.906 4.698 -0.5108 0.0361 0.9715 22830TIP3 H125064 8.064 8.938 4.745 -1.2296 -0.3546 0.0988 22830TIP3 H225065 8.181 8.843 4.757 0.2928 1.6738 2.2586 22831TIP3 OH225066 2.149 6.039 1.908 0.2736 -0.7729 -0.1440 22831TIP3 H125067 2.173 5.961 1.959 1.9818 0.0918 0.4455 22831TIP3 H225068 2.133 6.107 1.973 0.7397 -0.1157 -0.6970 22832TIP3 OH225069 8.947 1.728 12.047 0.3541 0.0623 -0.6407 22832TIP3 H125070 8.908 1.735 11.959 0.3881 0.6661 -0.6117 22832TIP3 H225071 8.969 1.818 12.071 2.0530 -0.2720 -0.7813 22833TIP3 OH225072 7.015 10.313 8.493 0.4084 -0.4277 -0.4007 22833TIP3 H125073 7.107 10.295 8.513 0.3515 -0.0320 0.2179 22833TIP3 H225074 7.015 10.335 8.400 0.6263 -2.6244 -0.9783 22834TIP3 OH225075 5.532 10.744 1.642 0.2151 -0.0204 0.5073 22834TIP3 H125076 5.533 10.834 1.611 -1.4359 0.2570 1.1729 22834TIP3 H225077 5.622 10.714 1.630 0.4146 1.1319 -1.3777 22835TIP3 OH225078 5.180 8.961 11.212 0.2623 -0.4825 -0.0726 22835TIP3 H125079 5.106 8.907 11.183 0.5055 -1.8288 1.6282 22835TIP3 H225080 5.252 8.899 11.223 0.5761 0.1552 1.8846 22836TIP3 OH225081 2.482 4.105 10.749 0.1290 0.6042 -0.0137 22836TIP3 H125082 2.423 4.179 10.734 -0.9766 0.1371 1.7668 22836TIP3 H225083 2.501 4.108 10.842 2.6942 0.5166 -0.4579 22837TIP3 OH225084 10.757 3.054 1.778 -0.0652 0.0459 1.0309 22837TIP3 H125085 10.761 3.124 1.713 2.1780 0.6993 1.7693 22837TIP3 H225086 10.789 3.094 1.859 1.7120 -1.8643 1.3885 22838TIP3 OH225087 9.177 2.520 4.778 -0.4527 -0.1237 0.2269 22838TIP3 H125088 9.082 2.526 4.781 -0.7970 -3.4774 2.3290 22838TIP3 H225089 9.205 2.538 4.868 0.5227 -2.0607 0.3639 22839TIP3 OH225090 7.012 0.418 10.716 -0.7581 0.2993 0.0194 22839TIP3 H125091 7.088 0.468 10.688 -0.7550 -0.0430 -0.5972 22839TIP3 H225092 7.029 0.398 10.808 -1.5285 2.8641 0.8069 22840TIP3 OH225093 8.930 4.948 2.124 -0.2931 -0.4566 -0.1809 22840TIP3 H125094 8.849 4.898 2.115 0.1680 -1.0965 -0.8805 22840TIP3 H225095 8.949 4.979 2.035 0.8678 -1.3446 -0.2622 22841TIP3 OH225096 3.430 6.934 0.631 1.1399 -0.0538 -0.2187 22841TIP3 H125097 3.372 6.898 0.699 0.3711 1.3567 -0.1026 22841TIP3 H225098 3.433 6.865 0.564 0.6230 -0.8113 0.5091 22842TIP3 OH225099 1.511 2.364 11.174 0.1475 -0.1534 -0.0861 22842TIP3 H125100 1.590 2.337 11.221 -0.0743 -0.2445 0.2362 22842TIP3 H225101 1.544 2.407 11.095 0.5332 -2.7523 -1.4491 22843TIP3 OH225102 4.849 0.624 1.915 0.2167 -0.2551 -0.2072 22843TIP3 H125103 4.914 0.678 1.960 -0.4400 0.9002 -0.6152 22843TIP3 H225104 4.785 0.686 1.881 -1.8824 -1.4041 1.3546 22844TIP3 OH225105 5.743 0.747 10.397 -0.6137 -0.1478 0.4322 22844TIP3 H125106 5.666 0.690 10.386 -0.4548 -0.6093 1.5589 22844TIP3 H225107 5.730 0.787 10.483 -0.6943 1.5124 -0.3113 22845TIP3 OH225108 3.134 6.948 0.174 -0.7146 -0.0891 -0.3534 22845TIP3 H125109 3.127 7.043 0.183 2.4875 0.0690 2.2718 22845TIP3 H225110 3.141 6.933 0.080 0.5292 2.4733 -0.7603 22846TIP3 OH225111 2.539 8.443 9.275 0.5139 0.6749 0.3361 22846TIP3 H125112 2.567 8.448 9.184 1.8223 0.2746 0.6850 22846TIP3 H225113 2.552 8.352 9.300 -1.9382 0.2647 0.3314 22847TIP3 OH225114 9.329 7.504 0.981 -0.2718 0.1461 0.3437 22847TIP3 H125115 9.368 7.439 1.039 -1.0674 -0.3781 0.3163 22847TIP3 H225116 9.305 7.455 0.902 1.9185 1.0875 -0.9789 22848TIP3 OH225117 3.807 2.497 13.059 -0.2917 -0.1717 -0.4539 22848TIP3 H125118 3.752 2.441 13.004 -1.9190 1.4027 -0.5059 22848TIP3 H225119 3.821 2.576 13.007 1.0713 -0.0487 0.0491 22849TIP3 OH225120 4.656 6.309 10.591 -0.5548 -0.2466 -0.0883 22849TIP3 H125121 4.641 6.216 10.607 -1.4967 -0.0023 0.5422 22849TIP3 H225122 4.568 6.346 10.584 -0.1809 0.4614 -1.1562 22850TIP3 OH225123 4.970 8.090 3.731 -0.0187 0.8925 0.1597 22850TIP3 H125124 4.987 8.100 3.825 0.9951 1.1195 -0.0374 22850TIP3 H225125 5.011 8.166 3.691 0.9819 -0.0389 -0.6222 22851TIP3 OH225126 1.251 11.518 2.261 -0.1880 -0.2068 -0.0149 22851TIP3 H125127 1.309 11.557 2.196 0.0653 -1.8538 -0.8452 22851TIP3 H225128 1.164 11.554 2.242 0.0240 -0.1115 -0.8026 22852TIP3 OH225129 3.960 1.129 10.657 0.0775 0.1123 0.8057 22852TIP3 H125130 4.001 1.133 10.571 -0.5210 -2.6059 0.2946 22852TIP3 H225131 4.024 1.082 10.712 -0.6353 -0.5318 1.0995 22853TIP3 OH225132 7.606 1.336 9.873 0.8837 0.0516 -0.0109 22853TIP3 H125133 7.610 1.334 9.778 0.6387 0.1407 -0.0229 22853TIP3 H225134 7.691 1.373 9.900 0.4063 1.3949 -0.2570 22854TIP3 OH225135 8.973 2.852 13.397 -0.2396 0.1539 -0.4463 22854TIP3 H125136 9.060 2.831 13.431 -0.1591 1.3276 0.1247 22854TIP3 H225137 8.914 2.840 13.471 -0.8368 -2.1516 -1.2200 22855TIP3 OH225138 2.493 6.738 13.457 -0.5250 -0.3398 -0.2244 22855TIP3 H125139 2.563 6.698 13.407 -2.7335 -2.7050 -1.6560 22855TIP3 H225140 2.532 6.759 13.542 2.0372 -0.8552 -1.2065 22856TIP3 OH225141 5.335 8.893 0.512 0.0773 -0.2972 -0.0947 22856TIP3 H125142 5.314 8.982 0.541 -2.3595 -0.7908 -0.0835 22856TIP3 H225143 5.320 8.894 0.418 -0.4583 -0.7903 -0.0240 22857TIP3 OH225144 7.598 10.388 2.917 0.2482 -0.3836 -0.4589 22857TIP3 H125145 7.554 10.311 2.881 -1.5332 1.0122 -1.4529 22857TIP3 H225146 7.617 10.443 2.840 -1.4214 1.5666 0.4133 22858TIP3 OH225147 2.011 6.171 0.599 -0.8287 0.3205 0.3724 22858TIP3 H125148 1.949 6.148 0.669 -0.7550 0.3618 0.4517 22858TIP3 H225149 1.991 6.110 0.529 -0.1025 -0.5153 0.8789 22859TIP3 OH225150 2.176 3.944 12.526 0.0248 0.4189 -0.1295 22859TIP3 H125151 2.088 3.975 12.550 -0.3581 0.5881 -1.5963 22859TIP3 H225152 2.176 3.947 12.430 0.9818 -1.3955 -0.2299 22860TIP3 OH225153 7.194 10.365 3.173 -0.3325 0.6970 -0.6054 22860TIP3 H125154 7.232 10.292 3.221 -1.2598 1.2086 0.9680 22860TIP3 H225155 7.269 10.417 3.145 0.2737 -0.2088 -0.7056 22861TIP3 OH225156 7.568 1.193 4.570 -0.6042 0.4323 -0.6435 22861TIP3 H125157 7.648 1.236 4.540 1.0825 0.1987 2.9840 22861TIP3 H225158 7.527 1.256 4.629 0.5240 -1.6786 2.6996 22862TIP3 OH225159 4.859 1.070 8.826 -0.2828 0.3449 0.1308 22862TIP3 H125160 4.832 0.990 8.870 2.3211 -0.7884 -0.1227 22862TIP3 H225161 4.827 1.141 8.881 -1.3478 -0.9093 1.1668 22863TIP3 OH225162 3.251 2.404 10.754 -0.4880 -0.2008 -0.4263 22863TIP3 H125163 3.263 2.403 10.659 -1.7375 -1.2132 -0.6100 22863TIP3 H225164 3.280 2.318 10.783 -1.1444 -0.3076 -0.0541 22864TIP3 OH225165 2.013 6.357 13.259 -0.2356 -0.4079 0.2361 22864TIP3 H125166 1.989 6.277 13.212 -1.5208 0.1918 -0.1614 22864TIP3 H225167 1.931 6.406 13.267 0.3987 0.5510 1.0986 22865TIP3 OH225168 0.259 6.569 4.021 -0.5660 0.5441 0.1097 22865TIP3 H125169 0.193 6.516 4.066 -1.5351 0.6618 -1.0925 22865TIP3 H225170 0.274 6.522 3.938 -1.4129 2.0665 -0.9619 22866TIP3 OH225171 9.890 7.886 11.605 -0.4366 0.8646 -0.4969 22866TIP3 H125172 9.965 7.827 11.603 -0.4469 0.8008 0.6726 22866TIP3 H225173 9.912 7.951 11.672 -0.4098 2.2266 -1.7669 22867TIP3 OH225174 7.346 9.054 9.910 0.2903 -0.0638 -1.0144 22867TIP3 H125175 7.332 8.962 9.933 1.9844 -0.4452 -1.3785 22867TIP3 H225176 7.435 9.057 9.876 1.1872 2.1399 1.2365 22868TIP3 OH225177 10.293 1.471 13.486 0.0110 0.4351 -0.2095 22868TIP3 H125178 10.318 1.485 13.578 0.9931 -1.2376 -0.1857 22868TIP3 H225179 10.327 1.384 13.465 0.1913 0.9600 -2.3021 22869TIP3 OH225180 1.733 7.830 12.989 0.2807 0.1547 0.3590 22869TIP3 H125181 1.822 7.808 13.018 0.1892 -0.7417 0.0096 22869TIP3 H225182 1.702 7.750 12.946 -1.3411 -0.1589 2.0101 22870TIP3 OH225183 2.697 7.586 1.933 -0.2438 -0.2356 -0.2886 22870TIP3 H125184 2.757 7.627 1.995 0.4499 -0.9040 -0.5048 22870TIP3 H225185 2.746 7.512 1.897 -1.4645 -1.2828 0.1146 22871TIP3 OH225186 4.607 8.118 1.738 -0.1237 0.0222 1.1207 22871TIP3 H125187 4.620 8.029 1.704 -1.5362 -0.6033 2.1412 22871TIP3 H225188 4.685 8.134 1.792 1.0886 0.2007 -0.5678 22872TIP3 OH225189 10.917 9.200 8.884 0.2316 0.0246 -0.0664 22872TIP3 H125190 10.956 9.229 8.802 2.2457 1.9351 1.4263 22872TIP3 H225191 10.833 9.245 8.889 -0.1761 -0.5715 -1.3089 22873TIP3 OH225192 6.779 9.685 3.630 -0.5601 -0.1617 0.5360 22873TIP3 H125193 6.849 9.655 3.688 -0.7489 -1.5435 0.0867 22873TIP3 H225194 6.801 9.648 3.545 -1.6473 -0.3324 0.3171 22874TIP3 OH225195 3.548 6.483 10.689 -0.1125 -0.1461 -0.4109 22874TIP3 H125196 3.579 6.417 10.628 0.1860 0.3499 -0.8052 22874TIP3 H225197 3.615 6.484 10.758 -0.3274 -0.5370 -0.1930 22875TIP3 OH225198 7.626 10.781 0.479 -0.2510 -0.4694 0.1989 22875TIP3 H125199 7.604 10.739 0.562 -1.3828 -0.4917 -0.0985 22875TIP3 H225200 7.588 10.869 0.485 -0.1848 -0.4083 -0.2198 22876TIP3 OH225201 4.328 9.283 10.488 -0.2818 0.1555 -0.4157 22876TIP3 H125202 4.258 9.225 10.456 0.4337 -0.6134 -0.6027 22876TIP3 H225203 4.408 9.248 10.450 0.4897 -0.2158 1.4229 22877TIP3 OH225204 5.237 5.281 10.160 0.1371 0.0702 0.1563 22877TIP3 H125205 5.219 5.187 10.160 0.2622 0.0456 0.0095 22877TIP3 H225206 5.222 5.308 10.251 3.4950 -0.7627 1.1177 22878TIP3 OH225207 5.466 10.311 12.224 -0.4102 -0.7045 0.0109 22878TIP3 H125208 5.449 10.399 12.190 1.8037 -0.3855 -0.4223 22878TIP3 H225209 5.486 10.259 12.147 -1.1684 -1.4639 0.3166 22879TIP3 OH225210 10.327 10.015 1.100 -0.1952 -0.8222 0.0191 22879TIP3 H125211 10.392 9.994 1.032 1.0618 -1.6640 1.4324 22879TIP3 H225212 10.369 10.083 1.153 0.4020 -2.6802 2.0740 22880TIP3 OH225213 2.070 9.278 13.279 -0.1565 0.5629 0.5576 22880TIP3 H125214 2.004 9.344 13.299 -1.0216 1.0675 -3.1374 22880TIP3 H225215 2.145 9.327 13.247 0.2940 -0.1486 0.4901 22881TIP3 OH225216 7.933 11.382 9.406 0.3728 -0.9420 0.1983 22881TIP3 H125217 7.969 11.347 9.324 -0.3495 -0.8079 -0.1887 22881TIP3 H225218 7.930 11.476 9.393 -1.6187 -1.0433 -0.4462 22882TIP3 OH225219 9.902 -0.004 1.042 0.5931 -0.6463 0.0201 22882TIP3 H125220 9.870 0.085 1.060 1.1776 -0.5241 0.4708 22882TIP3 H225221 9.823 -0.057 1.034 0.2108 0.0186 -0.8229 22883TIP3 OH225222 6.869 8.816 3.796 -0.8771 -0.2693 -0.2389 22883TIP3 H125223 6.920 8.897 3.802 0.5880 -1.2125 0.7578 22883TIP3 H225224 6.850 8.794 3.887 -0.8711 -1.2757 -0.4757 22884TIP3 OH225225 5.921 10.167 1.178 0.0273 -0.1279 -0.2579 22884TIP3 H125226 5.986 10.223 1.136 0.7969 -0.3188 0.6447 22884TIP3 H225227 5.963 10.082 1.184 0.1771 0.0303 1.3905 22885TIP3 OH225228 6.789 11.471 12.135 -0.1520 0.3819 -0.2919 22885TIP3 H125229 6.835 11.505 12.058 1.1387 -1.6221 -0.4832 22885TIP3 H225230 6.857 11.461 12.201 -1.0143 0.8545 0.6835 22886TIP3 OH225231 3.107 2.556 1.025 -0.3741 -0.5833 -0.0929 22886TIP3 H125232 3.189 2.589 0.990 -0.3114 0.4845 0.9908 22886TIP3 H225233 3.062 2.518 0.950 0.5125 0.0479 -0.9611 22887TIP3 OH225234 8.214 2.313 11.503 -0.3068 -0.4443 0.4803 22887TIP3 H125235 8.200 2.331 11.410 0.4511 -0.2762 0.3958 22887TIP3 H225236 8.307 2.293 11.511 -0.5819 -1.6416 1.0186 22888TIP3 OH225237 7.292 5.858 1.165 0.0942 0.1316 -0.0872 22888TIP3 H125238 7.242 5.921 1.113 2.2142 1.9441 -0.0821 22888TIP3 H225239 7.275 5.883 1.256 -1.2102 -1.1200 0.0577 22889TIP3 OH225240 7.412 9.100 13.419 0.7745 0.3739 0.3177 22889TIP3 H125241 7.495 9.091 13.466 1.6451 -1.2089 -1.3841 22889TIP3 H225242 7.437 9.125 13.330 -0.6553 0.8069 0.0091 22890TIP3 OH225243 9.432 2.326 10.243 0.5671 -0.3723 0.0772 22890TIP3 H125244 9.350 2.372 10.261 -0.5123 -1.5541 -1.5651 22890TIP3 H225245 9.500 2.384 10.277 -0.9441 0.5113 1.7363 22891TIP3 OH225246 10.362 1.667 0.793 -0.2688 -0.2754 -0.0697 22891TIP3 H125247 10.362 1.602 0.863 0.5853 -0.6147 -0.3671 22891TIP3 H225248 10.440 1.646 0.740 -1.1964 -0.3870 -1.4507 22892TIP3 OH225249 1.120 8.474 3.545 0.6132 -0.1148 0.9795 22892TIP3 H125250 1.121 8.381 3.520 0.6382 -0.0021 0.5480 22892TIP3 H225251 1.040 8.508 3.505 1.3506 0.3798 -0.1120 22893TIP3 OH225252 6.894 3.521 3.472 0.6270 -0.3968 0.1426 22893TIP3 H125253 6.934 3.452 3.525 -3.0220 -2.6214 0.3445 22893TIP3 H225254 6.859 3.476 3.396 1.1781 1.9134 -1.5798 22894TIP3 OH225255 1.405 9.814 11.141 0.5106 -0.6422 -0.2357 22894TIP3 H125256 1.478 9.816 11.204 0.8526 -0.3350 -0.6357 22894TIP3 H225257 1.444 9.845 11.059 -0.1674 -0.1117 -0.3583 22895TIP3 OH225258 2.030 9.277 2.231 -0.1481 0.1436 0.1262 22895TIP3 H125259 2.030 9.344 2.163 0.9357 -0.3077 -0.3368 22895TIP3 H225260 1.965 9.213 2.202 -1.1704 0.9501 0.5573 22896TIP3 OH225261 2.280 0.671 8.625 0.2195 -0.1147 0.1836 22896TIP3 H125262 2.218 0.647 8.693 0.2754 -1.2549 -0.1448 22896TIP3 H225263 2.350 0.606 8.631 0.2353 -0.2261 -0.9335 22897TIP3 OH225264 7.048 11.197 11.593 0.3108 0.0480 0.2583 22897TIP3 H125265 6.999 11.258 11.648 3.1284 1.5712 1.2653 22897TIP3 H225266 7.099 11.144 11.654 1.1494 -0.3672 -0.7564 22898TIP3 OH225267 11.465 9.250 11.406 0.0659 -0.2428 0.2063 22898TIP3 H125268 11.409 9.196 11.462 -0.8462 1.8234 1.3907 22898TIP3 H225269 11.406 9.284 11.338 0.5019 -0.2423 -0.1791 22899TIP3 OH225270 1.786 9.600 1.822 0.5118 -0.4790 0.7053 22899TIP3 H125271 1.861 9.542 1.809 -0.4103 -1.4570 -0.5954 22899TIP3 H225272 1.758 9.622 1.733 1.0580 2.3407 1.1362 22900TIP3 OH225273 0.209 8.688 8.932 0.0190 0.8452 -0.2610 22900TIP3 H125274 0.278 8.691 8.998 0.3382 -0.7345 -0.4728 22900TIP3 H225275 0.129 8.714 8.978 0.1213 -0.7928 0.9263 22901TIP3 OH225276 4.008 1.887 1.685 -0.4659 -0.1160 -0.5439 22901TIP3 H125277 4.009 1.960 1.623 -0.0743 1.3702 1.1684 22901TIP3 H225278 3.929 1.838 1.662 -0.6305 0.7057 -1.8526 22902TIP3 OH225279 7.579 2.304 12.268 0.2515 -0.2589 -0.4243 22902TIP3 H125280 7.502 2.351 12.300 -0.6805 -0.1556 -2.5930 22902TIP3 H225281 7.554 2.276 12.180 1.8672 -2.2601 -0.3243 22903TIP3 OH225282 0.029 10.579 8.875 0.0145 0.7585 -0.3595 22903TIP3 H125283 0.061 10.641 8.941 1.1365 1.5515 -1.5998 22903TIP3 H225284 -0.007 10.634 8.806 -0.8771 -0.0516 -0.5677 22904TIP3 OH225285 11.094 11.211 12.561 0.0384 0.4140 -0.0569 22904TIP3 H125286 11.130 11.240 12.477 0.4735 0.9522 0.3130 22904TIP3 H225287 11.005 11.246 12.562 0.6359 2.0130 0.4953 22905TIP3 OH225288 0.044 5.491 13.215 -0.3450 0.1362 0.3792 22905TIP3 H125289 0.024 5.465 13.306 -0.3908 -1.3853 -0.0400 22905TIP3 H225290 -0.042 5.511 13.178 -0.4788 -0.5034 0.3196 22906TIP3 OH225291 5.187 4.605 13.507 0.0104 0.2670 0.1090 22906TIP3 H125292 5.165 4.544 13.577 2.2507 -0.4973 0.2237 22906TIP3 H225293 5.129 4.680 13.521 -2.1738 -1.3905 0.5147 22907TIP3 OH225294 8.930 9.059 9.853 0.0544 -0.5895 0.6885 22907TIP3 H125295 8.856 8.998 9.854 -0.0130 -0.6267 -1.4514 22907TIP3 H225296 9.004 9.007 9.884 -0.3430 -1.2625 0.5342 22908TIP3 OH225297 2.983 6.737 3.091 0.5636 -0.4629 0.0986 22908TIP3 H125298 3.011 6.793 3.018 -0.8894 -2.5250 -2.1759 22908TIP3 H225299 2.947 6.798 3.155 -1.6289 1.2876 -2.5665 22909TIP3 OH225300 0.598 6.169 10.467 0.0475 -0.3548 0.2053 22909TIP3 H125301 0.539 6.208 10.402 0.1796 3.4536 2.1137 22909TIP3 H225302 0.686 6.184 10.432 0.0506 -1.3454 -0.2383 22910TIP3 OH225303 10.967 11.583 1.388 -0.3231 -0.0082 -0.2669 22910TIP3 H125304 11.048 11.599 1.339 -0.0686 -0.1163 0.1164 22910TIP3 H225305 10.905 11.555 1.321 -0.3354 1.0520 -0.7117 22911TIP3 OH225306 4.950 7.719 0.910 -0.3754 0.0792 0.1558 22911TIP3 H125307 4.893 7.699 0.836 -0.9274 -0.6260 0.7642 22911TIP3 H225308 4.912 7.671 0.984 0.0589 0.9206 0.9427 22912TIP3 OH225309 3.705 4.321 0.566 -0.6213 -0.4774 -0.2891 22912TIP3 H125310 3.644 4.357 0.501 -1.1699 2.0203 1.4632 22912TIP3 H225311 3.786 4.305 0.517 -0.3955 3.0629 -1.3504 22913TIP3 OH225312 1.068 3.935 0.176 0.0110 -0.3266 0.1412 22913TIP3 H125313 1.143 3.940 0.235 0.7230 0.1575 -0.7662 22913TIP3 H225314 1.012 4.008 0.202 -0.4421 -1.0285 1.1909 22914TIP3 OH225315 6.048 1.101 13.008 0.5105 0.2151 -0.0911 22914TIP3 H125316 5.968 1.147 13.035 0.5734 -0.2106 0.8590 22914TIP3 H225317 6.030 1.009 13.029 1.5117 0.2055 0.8264 22915TIP3 OH225318 1.517 10.415 1.762 0.4674 -0.2713 -0.3372 22915TIP3 H125319 1.565 10.352 1.816 -0.2497 0.2917 1.0107 22915TIP3 H225320 1.429 10.379 1.755 0.2795 0.1693 -0.2697 22916TIP3 OH225321 6.992 10.517 13.444 0.1080 -0.0995 -0.3472 22916TIP3 H125322 7.037 10.597 13.470 -1.4020 0.4803 0.5421 22916TIP3 H225323 7.052 10.476 13.381 0.8933 1.7171 -0.8423 22917TIP3 OH225324 6.211 3.336 9.110 -0.1004 0.9360 0.2658 22917TIP3 H125325 6.158 3.384 9.047 0.5091 0.5111 -0.5966 22917TIP3 H225326 6.252 3.266 9.059 -1.1309 -0.6615 1.5186 22918TIP3 OH225327 5.397 10.623 11.347 0.1839 0.4448 0.6962 22918TIP3 H125328 5.379 10.535 11.314 -0.7927 0.9097 -0.0652 22918TIP3 H225329 5.310 10.660 11.366 0.5091 1.6385 -0.0437 22919TIP3 OH225330 6.077 1.487 13.563 -0.7094 -0.5756 -0.1792 22919TIP3 H125331 6.039 1.413 13.611 -1.9859 -0.8294 -1.5190 22919TIP3 H225332 6.085 1.455 13.473 1.5258 -0.0648 -0.2045 22920TIP3 OH225333 8.733 5.730 1.144 0.0525 0.5646 0.3333 22920TIP3 H125334 8.801 5.789 1.178 0.1648 0.9609 -0.5548 22920TIP3 H225335 8.771 5.692 1.065 -0.3125 -0.1338 0.4856 22921TIP3 OH225336 5.327 1.438 1.493 0.8527 -0.0360 0.0460 22921TIP3 H125337 5.304 1.392 1.574 -2.1453 0.4471 -0.4427 22921TIP3 H225338 5.376 1.515 1.523 0.9412 -0.5469 1.2870 22922TIP3 OH225339 6.512 10.091 13.457 -0.5292 0.3025 -0.8994 22922TIP3 H125340 6.484 10.000 13.451 -1.3118 0.2795 1.8744 22922TIP3 H225341 6.553 10.099 13.543 -1.3163 2.7411 -0.6537 22923TIP3 OH225342 5.603 10.403 3.718 -0.4390 0.3810 0.4342 22923TIP3 H125343 5.566 10.336 3.660 -1.6648 -0.0336 1.6262 22923TIP3 H225344 5.599 10.362 3.805 -1.5817 2.1133 1.2513 22924TIP3 OH225345 1.149 8.529 0.239 0.2784 -0.1464 0.2254 22924TIP3 H125346 1.150 8.467 0.166 0.9557 0.6940 -0.5034 22924TIP3 H225347 1.228 8.582 0.227 0.0374 0.4655 1.1829 22925TIP3 OH225348 0.505 8.443 11.287 -0.0238 0.5048 0.1063 22925TIP3 H125349 0.469 8.405 11.367 -2.3212 0.1295 -0.9974 22925TIP3 H225350 0.516 8.536 11.306 0.4705 0.2383 1.1621 22926TIP3 OH225351 1.608 10.213 12.319 -0.1694 -0.2951 -0.0461 22926TIP3 H125352 1.650 10.193 12.235 0.5591 0.6326 0.0726 22926TIP3 H225353 1.539 10.148 12.328 -0.0289 -0.6257 -1.2000 22927TIP3 OH225354 9.822 3.156 13.270 0.2827 -0.4107 0.1274 22927TIP3 H125355 9.765 3.133 13.343 -1.2168 0.4153 -0.7348 22927TIP3 H225356 9.831 3.075 13.220 -0.5390 -0.4514 0.0264 22928TIP3 OH225357 4.112 5.757 4.850 0.0153 -0.1740 -0.3416 22928TIP3 H125358 4.030 5.803 4.836 0.7500 1.3542 0.1335 22928TIP3 H225359 4.103 5.715 4.935 -0.2068 0.1353 -0.2127 22929TIP3 OH225360 5.423 8.666 0.799 0.2144 0.2868 0.0436 22929TIP3 H125361 5.484 8.614 0.852 1.0477 0.8786 -0.3279 22929TIP3 H225362 5.416 8.618 0.717 -1.9046 -1.2169 0.9945 22930TIP3 OH225363 9.857 4.078 2.960 -0.1020 -0.3013 0.8523 22930TIP3 H125364 9.857 4.145 2.891 0.6291 0.9005 1.9751 22930TIP3 H225365 9.790 4.108 3.022 1.0474 0.0566 1.9498 22931TIP3 OH225366 3.302 2.681 4.250 -0.1184 -0.2325 0.1358 22931TIP3 H125367 3.215 2.690 4.288 -0.3399 -0.9458 -0.1782 22931TIP3 H225368 3.360 2.669 4.325 -0.3216 0.0341 0.3357 22932TIP3 OH225369 6.055 2.284 11.867 0.8016 -0.7522 0.3124 22932TIP3 H125370 6.111 2.319 11.936 1.0670 1.6662 -1.0300 22932TIP3 H225371 5.966 2.305 11.896 0.9077 0.1824 -0.0003 22933TIP3 OH225372 5.021 8.180 3.084 -0.3035 0.2220 -0.3040 22933TIP3 H125373 5.077 8.135 3.020 -0.8584 0.4860 -0.9845 22933TIP3 H225374 5.071 8.175 3.166 1.6371 2.1009 -1.2593 22934TIP3 OH225375 2.963 8.199 13.238 0.0297 -0.1343 0.3616 22934TIP3 H125376 2.982 8.268 13.175 3.0484 1.0705 2.3683 22934TIP3 H225377 3.014 8.123 13.207 -0.0628 -0.1739 0.3056 22935TIP3 OH225378 4.547 5.412 1.988 -0.1609 -0.4636 0.2997 22935TIP3 H125379 4.484 5.340 1.993 -0.8698 0.1394 0.1473 22935TIP3 H225380 4.577 5.412 1.897 -2.6061 1.4381 -0.6382 22936TIP3 OH225381 4.601 2.354 10.883 -0.0403 0.2958 -0.6008 22936TIP3 H125382 4.675 2.309 10.925 -0.6237 -1.8800 -1.7581 22936TIP3 H225383 4.572 2.417 10.948 1.8498 0.1270 0.4966 22937TIP3 OH225384 5.853 5.430 3.414 0.1841 -0.1592 0.0110 22937TIP3 H125385 5.801 5.490 3.468 -0.5313 0.5132 -1.3570 22937TIP3 H225386 5.788 5.376 3.369 0.6016 0.6889 -1.7284 22938TIP3 OH225387 4.196 6.172 2.772 -0.6611 -0.0024 0.5901 22938TIP3 H125388 4.150 6.253 2.795 -0.3178 0.3464 0.0634 22938TIP3 H225389 4.157 6.145 2.689 -1.3453 -0.8283 1.1642 22939TIP3 OH225390 1.808 10.987 12.835 0.1428 -0.1676 -0.1414 22939TIP3 H125391 1.722 11.014 12.868 0.1866 -0.4616 0.2173 22939TIP3 H225392 1.801 10.995 12.740 -0.9566 -2.1679 -0.2799 22940TIP3 OH225393 9.014 10.829 13.251 -0.1339 -0.0595 0.0584 22940TIP3 H125394 8.958 10.828 13.329 -2.7596 -0.9561 -1.6802 22940TIP3 H225395 9.009 10.740 13.217 -0.5741 0.7203 -2.0911 22941TIP3 OH225396 5.803 8.076 4.267 -0.1839 -0.2322 0.0458 22941TIP3 H125397 5.820 7.986 4.241 -1.0748 -0.4544 0.2091 22941TIP3 H225398 5.863 8.128 4.213 -1.3463 -0.7399 -1.8186 22942TIP3 OH225399 4.502 7.103 4.620 0.0556 -0.5792 -0.3971 22942TIP3 H125400 4.592 7.083 4.595 -0.0027 0.9676 -2.0043 22942TIP3 H225401 4.507 7.190 4.660 -0.8924 0.2340 -1.9409 22943TIP3 OH225402 7.484 9.442 4.109 -0.3824 -0.0479 -0.4907 22943TIP3 H125403 7.564 9.391 4.120 -0.9311 -0.9007 -0.4165 22943TIP3 H225404 7.422 9.404 4.171 -0.5245 1.3033 0.2309 22944TIP3 OH225405 1.910 1.796 1.567 0.6493 0.3246 -0.3373 22944TIP3 H125406 1.922 1.746 1.648 -1.7977 -0.3278 -0.3152 22944TIP3 H225407 1.946 1.883 1.587 0.7043 -0.0336 1.2159 22945TIP3 OH225408 1.087 6.756 9.437 0.7722 -0.0872 0.1793 22945TIP3 H125409 1.110 6.685 9.377 -2.1340 0.4048 -1.7247 22945TIP3 H225410 1.043 6.712 9.510 -0.0436 -0.3650 -0.4620 22946TIP3 OH225411 8.611 8.058 1.600 -0.2781 -0.5399 -0.2830 22946TIP3 H125412 8.641 8.148 1.586 -3.9159 0.8612 -0.2743 22946TIP3 H225413 8.546 8.043 1.531 -1.6951 -2.1346 1.2926 22947TIP3 OH225414 4.256 9.784 9.478 0.3561 0.2596 -0.0470 22947TIP3 H125415 4.183 9.816 9.531 0.7145 1.3025 -0.1790 22947TIP3 H225416 4.257 9.689 9.495 1.0879 0.6621 2.5870 22948TIP3 OH225417 10.868 9.757 10.438 -0.1260 -0.2306 0.1423 22948TIP3 H125418 10.885 9.800 10.354 -1.2638 -2.4292 -1.3352 22948TIP3 H225419 10.954 9.743 10.476 0.4243 0.7233 -0.7086 22949TIP3 OH225420 5.412 3.350 -0.029 0.1161 0.5269 -0.7906 22949TIP3 H125421 5.462 3.295 0.031 -0.0435 -0.3944 -1.4839 22949TIP3 H225422 5.322 3.343 0.003 -0.0741 -0.5058 -1.5200 22950TIP3 OH225423 7.585 1.386 13.515 0.1812 0.9520 -0.5325 22950TIP3 H125424 7.495 1.368 13.543 -0.1490 1.2912 -1.3656 22950TIP3 H225425 7.622 1.299 13.499 0.1041 0.7950 0.0996 22951TIP3 OH225426 2.014 5.883 0.487 -0.0267 0.0634 -0.4059 22951TIP3 H125427 2.058 5.865 0.403 0.5921 -1.3194 0.1757 22951TIP3 H225428 2.078 5.856 0.553 -0.0168 2.2958 0.5730 22952TIP3 OH225429 3.367 10.830 12.619 -0.0099 0.3318 0.6342 22952TIP3 H125430 3.317 10.892 12.565 1.2957 0.6762 -0.2163 22952TIP3 H225431 3.338 10.848 12.708 -0.8518 1.0339 0.2344 22953TIP3 OH225432 9.457 4.476 0.208 -0.1234 -0.0846 -0.4808 22953TIP3 H125433 9.464 4.415 0.134 -1.4049 0.0631 -0.7595 22953TIP3 H225434 9.424 4.422 0.280 -2.8778 0.5018 -1.1702 22954TIP3 OH225435 0.964 7.835 3.070 -0.0660 0.2960 0.2915 22954TIP3 H125436 0.883 7.852 3.119 -0.7250 0.4509 -0.7959 22954TIP3 H225437 0.959 7.895 2.995 1.2643 0.5971 0.4286 22955TIP3 OH225438 8.076 0.952 2.985 -0.5206 -0.0800 0.0908 22955TIP3 H125439 8.138 0.985 3.049 -0.3318 -0.9803 0.3841 22955TIP3 H225440 8.010 1.021 2.978 -0.5696 0.0028 1.2784 22956TIP3 OH225441 7.131 6.798 11.445 -0.3110 0.1965 0.2451 22956TIP3 H125442 7.188 6.830 11.376 -0.1315 0.3788 0.4745 22956TIP3 H225443 7.123 6.704 11.429 -0.4498 0.2758 -0.1494 22957TIP3 OH225444 3.247 7.117 9.420 0.1768 0.2012 0.7106 22957TIP3 H125445 3.182 7.142 9.486 -0.0118 1.1665 0.1772 22957TIP3 H225446 3.329 7.109 9.469 -0.0659 0.3661 1.1530 22958TIP3 OH225447 1.146 7.231 13.538 -0.5413 -0.1356 0.3446 22958TIP3 H125448 1.146 7.311 13.484 1.1930 -0.1131 0.3268 22958TIP3 H225449 1.056 7.200 13.535 -1.9259 3.1690 2.3678 22959TIP3 OH225450 5.620 3.977 3.154 0.4611 -0.4549 0.2059 22959TIP3 H125451 5.620 4.037 3.230 -2.6280 -1.8101 1.4563 22959TIP3 H225452 5.619 4.035 3.078 0.9330 1.0003 1.2592 22960TIP3 OH225453 9.015 7.108 1.567 -0.1595 -0.7554 -0.1281 22960TIP3 H125454 8.985 7.018 1.557 0.9916 -1.2399 0.6096 22960TIP3 H225455 9.043 7.114 1.659 -0.1004 0.3133 -0.2056 22961TIP3 OH225456 5.506 10.109 11.979 -0.2852 -0.2468 0.2780 22961TIP3 H125457 5.521 10.018 11.954 1.4773 0.3685 -1.1104 22961TIP3 H225458 5.468 10.149 11.901 -0.0126 0.4578 0.4985 22962TIP3 OH225459 3.501 8.152 2.073 0.1649 0.5383 0.0431 22962TIP3 H125460 3.433 8.085 2.069 -0.2252 0.9203 0.1577 22962TIP3 H225461 3.522 8.160 2.166 0.2466 0.5413 0.0246 22963TIP3 OH225462 7.522 5.301 9.947 -0.0656 -0.3670 0.3253 22963TIP3 H125463 7.517 5.225 10.005 -0.4904 0.3403 1.2278 22963TIP3 H225464 7.432 5.333 9.941 0.0612 -0.1061 -0.2959 22964TIP3 OH225465 5.121 8.710 4.355 -1.0065 0.0081 -0.2256 22964TIP3 H125466 5.170 8.629 4.369 -0.6269 0.2440 -0.1832 22964TIP3 H225467 5.029 8.682 4.353 -0.8577 -0.4729 -0.5848 22965TIP3 OH225468 2.139 7.716 4.502 -0.4557 0.0810 -0.4597 22965TIP3 H125469 2.044 7.710 4.514 -0.5389 -0.1390 -1.1555 22965TIP3 H225470 2.155 7.669 4.420 0.4743 -1.4090 0.5337 22966TIP3 OH225471 5.903 5.618 0.461 -0.6831 0.0836 0.3481 22966TIP3 H125472 5.850 5.696 0.482 0.1218 -0.0610 3.3091 22966TIP3 H225473 5.855 5.546 0.502 -0.1883 -0.6418 -0.3395 22967TIP3 OH225474 6.972 9.284 9.698 0.5300 -0.1444 0.1763 22967TIP3 H125475 6.899 9.330 9.739 0.4913 -1.4535 1.6475 22967TIP3 H225476 7.036 9.272 9.768 1.2370 -0.8976 -0.5692 22968TIP3 OH225477 6.828 6.712 11.671 0.0018 -0.4534 -0.3538 22968TIP3 H125478 6.847 6.625 11.706 0.7765 -0.5842 -1.0590 22968TIP3 H225479 6.909 6.761 11.684 -0.5931 0.3541 0.5316 22969TIP3 OH225480 10.531 11.615 0.056 -0.6748 -0.4025 0.4837 22969TIP3 H125481 10.439 11.642 0.057 -0.8179 -0.8699 1.9597 22969TIP3 H225482 10.530 11.527 0.095 0.2195 -1.0815 -0.9261 22970TIP3 OH225483 9.653 1.193 0.934 0.1718 -0.1604 0.0928 22970TIP3 H125484 9.620 1.111 0.971 -0.1187 0.4684 1.2681 22970TIP3 H225485 9.594 1.260 0.968 -0.1813 0.4461 -1.6397 22971TIP3 OH225486 3.447 10.581 2.916 0.8630 -0.3544 -0.2902 22971TIP3 H125487 3.369 10.635 2.934 0.4596 -0.5025 -1.5394 22971TIP3 H225488 3.515 10.619 2.973 0.1698 0.4577 0.0295 22972TIP3 OH225489 9.531 4.249 11.787 -0.0026 -0.9845 0.3154 22972TIP3 H125490 9.559 4.319 11.845 0.3512 -1.2066 0.4155 22972TIP3 H225491 9.458 4.208 11.834 0.0884 -0.9736 0.4674 22973TIP3 OH225492 8.650 7.728 8.936 -0.7168 0.4528 -0.0091 22973TIP3 H125493 8.631 7.806 8.884 0.5429 -0.5668 -2.1313 22973TIP3 H225494 8.742 7.739 8.963 -0.1091 -0.8447 -1.4381 22974TIP3 OH225495 8.546 6.947 11.865 0.4983 0.2224 -0.1254 22974TIP3 H125496 8.563 6.910 11.778 2.3238 0.5991 0.0399 22974TIP3 H225497 8.557 6.873 11.924 -1.9934 -0.3446 -0.2397 22975TIP3 OH225498 5.590 7.736 0.067 -0.2259 0.4727 0.2151 22975TIP3 H125499 5.633 7.660 0.028 -1.2437 0.2373 -0.4690 22975TIP3 H225500 5.598 7.804 0.000 -1.8465 0.1112 -0.3864 22976TIP3 OH225501 8.199 1.047 10.362 -0.5355 0.0280 -0.4038 22976TIP3 H125502 8.244 0.966 10.341 -1.8695 -0.6241 -0.8668 22976TIP3 H225503 8.268 1.113 10.364 0.4493 -0.9494 -0.9098 22977TIP3 OH225504 3.864 8.505 10.319 0.1256 0.1678 0.4514 22977TIP3 H125505 3.929 8.499 10.249 0.9518 -0.2636 1.2223 22977TIP3 H225506 3.812 8.582 10.297 0.8827 0.5104 -0.2099 22978TIP3 OH225507 10.733 0.954 3.442 0.3391 -0.0492 0.7568 22978TIP3 H125508 10.737 0.909 3.527 2.3799 0.1473 0.8230 22978TIP3 H225509 10.714 0.885 3.379 1.2985 -0.6500 1.1048 22979TIP3 OH225510 3.177 11.085 12.237 -0.1347 -1.0477 -0.3627 22979TIP3 H125511 3.211 11.174 12.223 -3.1766 -0.1772 -3.7740 22979TIP3 H225512 3.228 11.030 12.177 0.3905 -1.2481 0.2587 22980TIP3 OH225513 9.351 7.341 11.204 -0.8945 -0.5051 0.3113 22980TIP3 H125514 9.351 7.434 11.179 0.5389 -0.7401 -0.7308 22980TIP3 H225515 9.296 7.337 11.282 0.5227 1.5533 1.5344 22981TIP3 OH225516 7.563 5.949 12.013 0.2145 -0.5297 0.4756 22981TIP3 H125517 7.615 5.883 12.057 -2.3748 -1.8983 1.6962 22981TIP3 H225518 7.514 5.901 11.946 1.8890 1.0480 -2.0809 22982TIP3 OH225519 1.266 7.018 3.363 -0.8283 0.4265 0.4992 22982TIP3 H125520 1.284 7.060 3.279 -1.8374 0.2861 0.2037 22982TIP3 H225521 1.352 6.992 3.396 -0.5398 -0.7762 -1.1303 22983TIP3 OH225522 3.655 10.269 0.549 -0.1039 0.1254 -0.2340 22983TIP3 H125523 3.745 10.273 0.515 -0.8022 0.4261 -2.1716 22983TIP3 H225524 3.646 10.350 0.599 0.9243 -0.2588 0.6113 22984TIP3 OH225525 8.744 9.164 0.907 -0.2743 0.4729 0.5396 22984TIP3 H125526 8.715 9.077 0.880 -0.0819 0.4771 0.3115 22984TIP3 H225527 8.678 9.224 0.872 -0.5145 0.3985 0.8742 22985TIP3 OH225528 6.522 4.646 0.266 0.4171 -0.4049 0.2622 22985TIP3 H125529 6.466 4.585 0.218 -0.4050 -0.4056 1.2068 22985TIP3 H225530 6.609 4.605 0.263 0.6026 0.0338 -1.9805 22986TIP3 OH225531 6.897 10.070 1.723 -0.0454 -0.3122 0.0970 22986TIP3 H125532 6.986 10.040 1.706 -0.5501 -1.3971 -0.7771 22986TIP3 H225533 6.842 10.010 1.672 -1.1940 1.1086 -0.4058 22987TIP3 OH225534 7.388 10.178 10.614 -0.2873 0.0729 -0.0263 22987TIP3 H125535 7.419 10.088 10.607 0.3004 0.2917 -0.3334 22987TIP3 H225536 7.293 10.172 10.601 -0.7944 -0.8920 3.1461 22988TIP3 OH225537 7.662 9.883 10.842 0.2719 0.3113 0.4250 22988TIP3 H125538 7.581 9.847 10.879 -0.3105 -0.2348 -1.3051 22988TIP3 H225539 7.705 9.808 10.801 0.9241 0.8855 0.0420 22989TIP3 OH225540 7.717 3.983 1.048 -0.0079 -0.3387 -0.1446 22989TIP3 H125541 7.686 3.943 0.966 2.0690 -1.8580 -0.2944 22989TIP3 H225542 7.731 3.909 1.107 2.3528 0.2457 0.1642 22990TIP3 OH225543 10.604 3.286 11.224 0.0003 0.2111 0.1245 22990TIP3 H125544 10.658 3.246 11.156 2.0125 1.6567 0.7362 22990TIP3 H225545 10.621 3.380 11.215 -0.5932 0.5270 1.8637 22991TIP3 OH225546 8.831 3.072 0.928 -0.1405 0.3900 0.2815 22991TIP3 H125547 8.795 3.046 1.013 0.9780 -1.0553 0.3521 22991TIP3 H225548 8.803 3.163 0.917 -0.3780 0.5828 2.1580 22992TIP3 OH225549 11.512 4.905 9.803 0.4140 0.1620 -0.3358 22992TIP3 H125550 11.514 4.901 9.707 0.8215 -0.4384 -0.3053 22992TIP3 H225551 11.478 4.820 9.830 2.2567 -0.4959 0.1038 22993TIP3 OH225552 3.405 11.181 13.457 -0.1259 -0.4023 0.1458 22993TIP3 H125553 3.476 11.246 13.449 0.3956 -0.5928 2.5783 22993TIP3 H225554 3.434 11.108 13.403 -0.1044 0.8211 -1.5957 22994TIP3 OH225555 7.421 7.075 13.529 0.1843 -0.1202 -0.6034 22994TIP3 H125556 7.385 7.123 13.604 0.0612 2.5292 -2.2557 22994TIP3 H225557 7.345 7.041 13.483 0.2741 -2.1413 0.6170 22995TIP3 OH225558 1.271 3.991 11.879 -0.4114 0.7707 -0.1821 22995TIP3 H125559 1.327 4.065 11.856 0.2732 -0.4800 -3.0414 22995TIP3 H225560 1.331 3.925 11.914 -0.5665 0.5442 -0.3371 22996TIP3 OH225561 9.816 9.312 13.435 -0.4209 -0.1214 -0.1794 22996TIP3 H125562 9.870 9.252 13.383 -0.6541 1.3086 -2.2188 22996TIP3 H225563 9.837 9.399 13.401 -0.2708 0.9942 2.5048 22997TIP3 OH225564 9.190 5.573 11.962 -0.4558 -0.0926 -0.3808 22997TIP3 H125565 9.241 5.505 11.918 -0.3191 -0.6685 0.6375 22997TIP3 H225566 9.100 5.559 11.931 -0.7279 -1.7997 1.0244 22998TIP3 OH225567 4.222 5.738 10.420 -0.0862 -0.2018 0.0807 22998TIP3 H125568 4.250 5.687 10.344 -0.3501 -2.0964 1.1694 22998TIP3 H225569 4.130 5.759 10.403 0.0424 -0.0313 -0.4117 22999TIP3 OH225570 3.979 8.291 4.197 -0.1583 -0.2048 0.2122 22999TIP3 H125571 3.987 8.385 4.207 0.5035 -0.2045 -0.2391 22999TIP3 H225572 3.984 8.276 4.102 -0.3771 -0.6809 0.2697 23000TIP3 OH225573 4.472 11.153 8.975 0.2313 0.3540 0.6343 23000TIP3 H125574 4.426 11.225 8.932 -0.0533 0.2639 0.7821 23000TIP3 H225575 4.565 11.172 8.961 0.1557 -0.6865 -1.7119 23001TIP3 OH225576 11.336 9.093 10.014 -0.5545 0.2885 -0.3097 23001TIP3 H125577 11.368 9.156 9.950 0.3802 0.3949 0.2351 23001TIP3 H225578 11.315 9.146 10.091 0.9603 -0.1089 0.4220 23002TIP3 OH225579 6.669 2.042 9.928 -0.0277 -0.0029 0.0232 23002TIP3 H125580 6.588 2.090 9.940 0.9792 2.1473 -1.0910 23002TIP3 H225581 6.737 2.101 9.962 1.3285 -0.2884 -1.9740 23003TIP3 OH225582 10.311 2.285 11.036 0.1094 0.6159 -0.4543 23003TIP3 H125583 10.334 2.303 10.945 -0.1463 0.1958 -0.6046 23003TIP3 H225584 10.315 2.370 11.079 -0.4074 0.9219 -1.0027 23004TIP3 OH225585 6.428 4.379 11.703 0.1135 0.0192 0.4786 23004TIP3 H125586 6.509 4.377 11.651 -0.8368 2.4296 -1.3152 23004TIP3 H225587 6.453 4.423 11.784 0.8381 -0.2754 0.4250 23005TIP3 OH225588 5.396 7.823 9.854 0.2722 0.1306 -0.2910 23005TIP3 H125589 5.401 7.875 9.935 -1.3762 1.7430 -1.1606 23005TIP3 H225590 5.355 7.741 9.881 1.2180 -0.0287 0.7647 23006TIP3 OH225591 5.534 10.575 10.986 0.0690 -0.2015 0.0755 23006TIP3 H125592 5.474 10.538 10.922 1.4738 0.3272 -1.6117 23006TIP3 H225593 5.619 10.537 10.965 0.5197 -0.2518 1.8412 23007TIP3 OH225594 3.291 4.166 2.969 -0.2782 -0.5543 -0.1155 23007TIP3 H125595 3.235 4.191 2.895 -0.5374 -2.1197 -0.4795 23007TIP3 H225596 3.248 4.090 3.008 0.0381 0.0264 1.4642 23008TIP3 OH225597 7.272 9.762 10.163 -0.2553 -0.7884 -0.0043 23008TIP3 H125598 7.340 9.781 10.098 -0.0422 -1.0688 0.1391 23008TIP3 H225599 7.262 9.667 10.161 -0.5058 -0.7662 0.1182 23009TIP3 OH225600 7.314 4.085 0.224 -0.3311 0.6356 0.3543 23009TIP3 H125601 7.383 4.142 0.191 -0.0542 0.0456 -0.1147 23009TIP3 H225602 7.354 4.040 0.299 -1.3266 2.8299 2.3146 23010TIP3 OH225603 8.501 2.474 12.337 0.0002 -0.5774 0.7448 23010TIP3 H125604 8.474 2.458 12.246 -0.6806 -0.0357 0.8394 23010TIP3 H225605 8.518 2.568 12.340 -1.0880 -0.3819 1.4431 23011TIP3 OH225606 6.063 1.564 2.220 -0.0172 0.6573 0.2348 23011TIP3 H125607 6.115 1.609 2.287 2.1955 2.1483 -2.2708 23011TIP3 H225608 6.003 1.631 2.188 -0.5312 0.1743 0.1794 23012TIP3 OH225609 7.968 9.666 11.187 -0.8745 -0.1855 0.0958 23012TIP3 H125610 7.963 9.596 11.122 2.5843 -0.9405 0.4657 23012TIP3 H225611 8.010 9.738 11.141 -1.3542 0.4607 0.6533 23013TIP3 OH225612 6.205 0.544 10.418 -0.4068 0.6955 -0.5066 23013TIP3 H125613 6.124 0.593 10.437 -0.6745 0.7248 -1.6696 23013TIP3 H225614 6.193 0.512 10.329 1.3586 1.6904 -1.1408 23014TIP3 OH225615 3.473 8.465 9.208 0.0412 -0.6825 -0.1782 23014TIP3 H125616 3.386 8.466 9.170 0.1968 0.3108 -0.5398 23014TIP3 H225617 3.458 8.465 9.303 -0.3488 -0.5545 -0.2410 23015TIP3 OH225618 6.579 10.837 13.508 -0.3255 0.0259 -0.2040 23015TIP3 H125619 6.659 10.805 13.550 0.1389 -0.3266 -1.3277 23015TIP3 H225620 6.512 10.772 13.532 -0.3547 0.4756 0.9744 23016TIP3 OH225621 4.381 8.965 10.803 0.0378 0.2572 -0.3614 23016TIP3 H125622 4.353 8.967 10.894 -2.2602 -1.3393 -0.9559 23016TIP3 H225623 4.388 9.057 10.778 -4.0631 0.8969 0.1560 23017TIP3 OH225624 7.531 9.176 1.356 -0.4692 0.7629 -0.7028 23017TIP3 H125625 7.606 9.159 1.413 -0.0575 1.5465 -0.9908 23017TIP3 H225626 7.498 9.261 1.385 -0.8729 0.7007 -0.9713 23018TIP3 OH225627 0.511 2.253 0.139 -0.2774 0.5846 0.5902 23018TIP3 H125628 0.499 2.171 0.090 1.8397 0.1452 0.7139 23018TIP3 H225629 0.601 2.279 0.121 0.0147 1.3505 2.8612 23019TIP3 OH225630 7.778 3.813 3.463 0.1225 -0.0324 0.3443 23019TIP3 H125631 7.720 3.858 3.525 1.3364 1.4073 0.4903 23019TIP3 H225632 7.768 3.863 3.382 1.7373 0.7506 0.5961 23020TIP3 OH225633 3.990 3.858 9.220 0.9904 -0.1494 0.8588 23020TIP3 H125634 3.936 3.900 9.153 -1.3546 0.0835 2.7599 23020TIP3 H225635 4.079 3.887 9.200 0.3056 0.5049 -1.6598 23021TIP3 OH225636 9.577 2.432 2.184 0.3123 -0.0376 0.2726 23021TIP3 H125637 9.538 2.360 2.134 -1.0755 -0.1905 1.5070 23021TIP3 H225638 9.666 2.439 2.150 -0.0164 -1.2955 -0.9655 23022TIP3 OH225639 8.698 7.566 2.060 -0.5439 -0.0299 -0.1004 23022TIP3 H125640 8.632 7.555 2.128 -0.9080 -0.4495 -0.5159 23022TIP3 H225641 8.684 7.654 2.026 -0.3463 0.1880 0.3812 23023TIP3 OH225642 6.339 4.607 10.101 0.6655 0.2973 0.5149 23023TIP3 H125643 6.351 4.564 10.016 -0.6578 -2.2712 1.5041 23023TIP3 H225644 6.330 4.700 10.080 -0.2598 -0.3139 -2.2387 23024TIP3 OH225645 7.977 3.926 13.233 -0.2298 -0.7926 -0.2218 23024TIP3 H125646 8.003 3.981 13.159 -1.3506 -1.3964 -1.0927 23024TIP3 H225647 7.932 3.851 13.193 -2.8082 -0.0856 1.1382 23025TIP3 OH225648 11.547 3.848 2.801 -0.7616 -0.4425 0.1332 23025TIP3 H125649 11.540 3.933 2.757 0.0308 -0.0970 0.6473 23025TIP3 H225650 11.497 3.859 2.882 0.7031 0.1137 1.0101 23026TIP3 OH225651 1.511 7.066 0.307 0.1343 0.0985 0.2464 23026TIP3 H125652 1.492 7.142 0.252 0.7062 0.2584 0.2582 23026TIP3 H225653 1.496 6.991 0.251 0.0841 0.2401 0.0700 23027TIP3 OH225654 1.161 6.155 2.604 0.0549 -0.0064 0.0315 23027TIP3 H125655 1.244 6.181 2.645 1.2049 -2.5095 -0.5506 23027TIP3 H225656 1.128 6.084 2.660 0.2844 -1.6250 -1.8059 23028TIP3 OH225657 3.183 3.273 11.469 0.2457 -0.5093 0.6335 23028TIP3 H125658 3.172 3.305 11.379 0.7039 1.0367 1.0972 23028TIP3 H225659 3.277 3.278 11.485 0.4219 -2.7085 0.5553 23029TIP3 OH225660 1.107 2.126 2.618 -0.4456 0.6721 -0.8776 23029TIP3 H125661 1.025 2.078 2.609 -0.5846 0.8528 -0.5770 23029TIP3 H225662 1.142 2.130 2.529 -0.3930 -0.0521 -0.8987 23030TIP3 OH225663 3.989 6.762 3.900 0.0317 -0.2936 0.9356 23030TIP3 H125664 3.978 6.762 3.805 -0.4686 -1.6769 0.9805 23030TIP3 H225665 3.912 6.718 3.934 -0.0639 0.6663 2.0433 23031TIP3 OH225666 5.261 0.877 10.882 0.4333 -0.1341 -0.0872 23031TIP3 H125667 5.275 0.811 10.814 0.0866 0.5034 -0.7965 23031TIP3 H225668 5.211 0.946 10.838 -0.7904 -0.2254 1.1266 23032TIP3 OH225669 1.172 3.431 9.381 -0.0222 0.1586 -0.4608 23032TIP3 H125670 1.097 3.477 9.343 0.2221 -0.1697 -1.3416 23032TIP3 H225671 1.221 3.500 9.427 -0.7447 0.4112 -0.0524 23033TIP3 OH225672 7.024 5.344 2.963 -0.6430 0.1105 0.1879 23033TIP3 H125673 6.958 5.412 2.979 -2.0061 -0.6972 -1.7496 23033TIP3 H225674 7.089 5.386 2.907 -0.1926 0.4851 0.9610 23034TIP3 OH225675 0.668 1.465 12.119 -0.0431 -0.0066 0.2928 23034TIP3 H125676 0.699 1.555 12.131 0.2682 -0.0978 0.1958 23034TIP3 H225677 0.600 1.471 12.052 -2.0056 0.5477 2.2470 23035TIP3 OH225678 6.405 6.228 10.672 0.7315 0.0921 0.0034 23035TIP3 H125679 6.445 6.314 10.684 1.4463 -0.2967 0.4320 23035TIP3 H225680 6.458 6.185 10.606 1.0098 -0.4142 0.5515 23036TIP3 OH225681 6.931 10.324 3.870 -0.1379 0.6096 0.3829 23036TIP3 H125682 7.002 10.386 3.883 -0.6950 1.4402 -0.4448 23036TIP3 H225683 6.855 10.378 3.849 -0.6595 -0.3439 -0.2388 23037TIP3 OH225684 8.427 11.020 0.774 -0.7870 0.4382 0.1361 23037TIP3 H125685 8.489 10.995 0.842 -0.2638 0.2391 -0.4011 23037TIP3 H225686 8.382 10.939 0.751 -1.5039 0.6505 0.7717 23038TIP3 OH225687 3.630 7.772 8.685 -0.1242 0.2186 -0.2795 23038TIP3 H125688 3.613 7.773 8.591 0.1963 -0.9684 -0.3591 23038TIP3 H225689 3.546 7.753 8.726 0.2313 -1.9756 -0.4829 23039TIP3 OH225690 8.165 0.728 12.740 0.2644 0.1245 -0.0240 23039TIP3 H125691 8.219 0.747 12.817 0.6139 1.2881 -0.5262 23039TIP3 H225692 8.203 0.649 12.703 1.1240 0.4734 0.0933 23040TIP3 OH225693 7.892 10.974 12.324 0.2580 -0.1756 -0.5528 23040TIP3 H125694 7.842 10.987 12.244 0.4022 1.1077 -0.4568 23040TIP3 H225695 7.966 11.035 12.317 -0.4598 0.9803 1.1191 23041TIP3 OH225696 7.582 10.336 9.949 0.0398 0.6151 -0.4583 23041TIP3 H125697 7.653 10.357 10.010 -0.2654 0.0559 0.1029 23041TIP3 H225698 7.503 10.341 10.002 -0.3166 0.9436 -1.0142 23042TIP3 OH225699 8.918 6.068 11.068 0.5103 0.2274 0.2761 23042TIP3 H125700 8.852 6.135 11.053 -1.9389 -2.0212 0.3177 23042TIP3 H225701 8.986 6.086 11.002 -1.3667 1.1923 -1.5044 23043TIP3 OH225702 6.892 11.237 4.219 0.4524 -0.3723 0.0924 23043TIP3 H125703 6.822 11.279 4.267 -0.0322 2.2428 -2.6093 23043TIP3 H225704 6.862 11.147 4.205 -2.1166 0.5110 -0.4745 23044TIP3 OH225705 3.848 4.330 11.214 0.2289 0.2592 -0.1697 23044TIP3 H125706 3.780 4.272 11.178 1.2368 -1.1859 0.1732 23044TIP3 H225707 3.810 4.364 11.295 0.9079 -2.8180 1.5730 23045TIP3 OH225708 4.496 2.361 0.959 -0.0115 -0.3361 -0.8533 23045TIP3 H125709 4.435 2.310 1.012 2.4269 -1.6567 0.8617 23045TIP3 H225710 4.503 2.312 0.877 -2.5664 0.8618 -1.9301 23046TIP3 OH225711 6.265 5.009 11.132 0.1571 -0.1089 0.7984 23046TIP3 H125712 6.220 5.093 11.145 -2.4863 -1.5335 1.5851 23046TIP3 H225713 6.195 4.944 11.132 2.1517 -2.3983 0.6853 23047TIP3 OH225714 6.207 4.360 10.128 -0.4873 -0.6163 -0.6547 23047TIP3 H125715 6.144 4.370 10.057 -0.8453 -1.3263 -0.4452 23047TIP3 H225716 6.252 4.444 10.132 -1.2704 -0.1734 -0.9490 23048TIP3 OH225717 9.126 0.011 9.175 0.0196 -0.2550 -0.0219 23048TIP3 H125718 9.070 0.053 9.240 -0.9179 -0.4847 -0.6443 23048TIP3 H225719 9.155 0.082 9.118 -1.8729 -0.4215 -1.3019 23049TIP3 OH225720 4.781 8.650 9.171 -0.3048 0.1779 -0.1009 23049TIP3 H125721 4.792 8.657 9.076 0.0022 0.6154 -0.0352 23049TIP3 H225722 4.806 8.736 9.204 1.8327 -0.6392 0.5712 23050TIP3 OH225723 7.540 6.293 8.693 -0.3960 0.1057 -0.0116 23050TIP3 H125724 7.523 6.295 8.599 -1.9165 -0.6778 0.2121 23050TIP3 H225725 7.615 6.351 8.705 0.1483 -0.1664 -1.7583 23051TIP3 OH225726 6.855 6.853 4.427 -0.4952 0.3143 -0.4668 23051TIP3 H125727 6.853 6.939 4.469 -0.3894 -0.4401 1.1364 23051TIP3 H225728 6.847 6.872 4.333 0.1921 2.1011 -0.1924 23052TIP3 OH225729 10.540 2.845 4.381 0.2049 -0.4759 -0.0083 23052TIP3 H125730 10.559 2.782 4.450 -1.6718 -1.5877 -0.4212 23052TIP3 H225731 10.451 2.822 4.352 -1.2360 3.3420 0.8864 23053TIP3 OH225732 7.504 5.244 11.288 0.5637 -0.3635 -0.0248 23053TIP3 H125733 7.516 5.166 11.341 0.0347 -0.9667 -0.7809 23053TIP3 H225734 7.433 5.222 11.228 -0.6897 1.2422 0.7792 23054TIP3 OH225735 6.539 6.151 2.503 -0.3820 0.2041 0.2013 23054TIP3 H125736 6.448 6.131 2.479 -0.0184 -0.1056 -0.9910 23054TIP3 H225737 6.539 6.148 2.599 -1.4006 -0.8354 0.2023 23055TIP3 OH225738 3.820 2.656 9.621 0.1918 -0.1571 0.7274 23055TIP3 H125739 3.769 2.704 9.686 -0.2507 -0.3347 0.5156 23055TIP3 H225740 3.823 2.714 9.545 -1.5718 -1.0050 -0.0599 23056TIP3 OH225741 1.263 11.020 11.110 0.3193 -0.0328 0.0016 23056TIP3 H125742 1.200 10.988 11.174 0.5151 -1.2268 -0.3703 23056TIP3 H225743 1.224 10.999 11.025 0.0386 1.5709 -0.2863 23057TIP3 OH225744 11.103 7.017 1.821 0.1041 -0.0299 -0.4850 23057TIP3 H125745 11.121 7.068 1.901 0.2061 0.9491 -1.1179 23057TIP3 H225746 11.143 6.932 1.838 -3.1633 -1.2910 2.1162 23058TIP3 OH225747 6.614 1.364 12.915 0.4571 -0.4222 0.2402 23058TIP3 H125748 6.571 1.329 12.993 -0.4157 1.4340 0.6333 23058TIP3 H225749 6.634 1.286 12.862 -0.1226 -1.6085 1.6945 23059TIP3 OH225750 9.833 0.422 9.072 -0.2818 0.3382 -0.0785 23059TIP3 H125751 9.891 0.363 9.121 -2.4647 -0.0619 2.2400 23059TIP3 H225752 9.885 0.502 9.061 1.4779 -0.7479 -0.1337 23060TIP3 OH225753 7.601 4.875 11.693 0.4263 -0.0575 -0.1122 23060TIP3 H125754 7.557 4.804 11.741 2.2690 -1.0859 0.1510 23060TIP3 H225755 7.694 4.858 11.705 0.9292 1.8373 -0.9472 23061TIP3 OH225756 8.081 10.361 1.271 -0.1842 -0.1972 0.2665 23061TIP3 H125757 8.099 10.332 1.182 -0.4981 0.2900 0.0385 23061TIP3 H225758 8.078 10.457 1.265 2.3163 0.0051 1.2743 23062TIP3 OH225759 2.499 1.283 11.414 -0.5594 0.9288 0.5975 23062TIP3 H125760 2.407 1.300 11.432 -0.2088 1.6700 1.8113 23062TIP3 H225761 2.541 1.285 11.500 0.4408 -0.4189 0.1887 23063TIP3 OH225762 10.046 2.345 13.419 -0.6561 -0.0927 1.1196 23063TIP3 H125763 9.984 2.416 13.439 -0.9382 0.6550 -1.8809 23063TIP3 H225764 10.127 2.391 13.394 -0.2428 -0.9064 0.9393 23064TIP3 OH225765 9.689 7.404 11.422 -0.1768 -0.0385 0.3674 23064TIP3 H125766 9.781 7.420 11.443 -0.5649 0.7206 1.6500 23064TIP3 H225767 9.687 7.392 11.327 1.6835 -3.3110 0.6078 23065TIP3 OH225768 0.989 10.343 9.455 0.0256 0.4350 -0.2269 23065TIP3 H125769 0.985 10.311 9.365 -1.6003 -1.5294 0.4780 23065TIP3 H225770 1.039 10.276 9.502 -1.5647 -0.0212 0.8632 23066TIP3 OH225771 1.050 6.666 11.539 -0.0657 -0.0027 0.2486 23066TIP3 H125772 1.013 6.746 11.500 1.7001 0.2418 -1.0520 23066TIP3 H225773 1.007 6.595 11.492 0.6024 0.2664 -0.8051 23067TIP3 OH225774 10.423 7.118 12.942 -0.4215 -0.3319 0.1855 23067TIP3 H125775 10.448 7.159 12.859 -1.7505 -1.1369 -0.6528 23067TIP3 H225776 10.345 7.066 12.921 0.9505 -3.0631 1.2155 23068TIP3 OH225777 6.909 8.178 4.698 0.0302 0.6916 0.4180 23068TIP3 H125778 6.952 8.248 4.746 0.2429 0.3618 0.7045 23068TIP3 H225779 6.835 8.221 4.655 -1.8529 0.5144 3.2293 23069TIP3 OH225780 3.635 4.108 2.233 -0.4171 -0.2622 0.3959 23069TIP3 H125781 3.724 4.143 2.232 -0.8213 0.7969 -0.5390 23069TIP3 H225782 3.619 4.086 2.325 0.5122 0.3187 0.7093 23070TIP3 OH225783 4.994 2.769 0.940 0.4937 0.9460 -0.1687 23070TIP3 H125784 5.037 2.839 0.990 0.6963 0.6626 0.0559 23070TIP3 H225785 5.033 2.776 0.852 0.8105 0.8605 -0.0379 23071TIP3 OH225786 4.153 8.782 8.866 -0.0993 -0.7296 0.2423 23071TIP3 H125787 4.112 8.839 8.801 1.1951 0.3425 0.3193 23071TIP3 H225788 4.182 8.706 8.816 -3.2466 -2.1843 0.3937 23072TIP3 OH225789 2.765 7.074 1.159 0.6224 0.2745 -0.1140 23072TIP3 H125790 2.755 7.167 1.140 -0.0597 -0.0819 -1.6933 23072TIP3 H225791 2.683 7.048 1.201 0.5016 0.2328 -0.3738 23073TIP3 OH225792 0.393 8.569 1.278 0.6435 0.2510 0.2049 23073TIP3 H125793 0.353 8.619 1.349 -0.5969 1.1632 -1.0709 23073TIP3 H225794 0.391 8.629 1.203 -1.6857 -1.9104 -1.6403 23074TIP3 OH225795 3.561 9.656 2.576 0.3129 0.3125 0.0026 23074TIP3 H125796 3.618 9.608 2.636 -0.8122 1.6913 2.2980 23074TIP3 H225797 3.473 9.642 2.609 -0.3161 1.4734 -1.0822 23075TIP3 OH225798 9.617 7.303 11.157 0.0554 -0.5971 0.4516 23075TIP3 H125799 9.523 7.307 11.173 0.2495 1.4191 1.5086 23075TIP3 H225800 9.628 7.234 11.092 -2.2153 -0.4698 -0.1521 23076TIP3 OH225801 0.877 2.940 2.608 0.4555 -0.2438 -0.2310 23076TIP3 H125802 0.953 2.884 2.625 0.3890 0.1924 1.7195 23076TIP3 H225803 0.904 3.026 2.638 -0.2043 0.3120 -1.1918 23077TIP3 OH225804 1.781 3.181 3.720 -0.0310 -0.7588 -0.0540 23077TIP3 H125805 1.694 3.201 3.686 0.5101 0.6013 -0.7214 23077TIP3 H225806 1.796 3.090 3.695 0.5194 0.2345 -4.0607 23078TIP3 OH225807 6.685 9.810 10.806 0.1551 -0.2381 0.3711 23078TIP3 H125808 6.747 9.760 10.753 -0.6496 -1.6088 0.6741 23078TIP3 H225809 6.695 9.775 10.895 -1.0238 -0.5054 0.4272 23079TIP3 OH225810 8.832 11.043 12.637 -0.2494 0.1764 0.7312 23079TIP3 H125811 8.904 11.083 12.685 0.2540 -1.4164 1.3678 23079TIP3 H225812 8.846 10.949 12.646 -2.0748 -0.1790 0.3446 23080TIP3 OH225813 10.283 2.307 9.646 -0.5163 0.3620 0.2105 23080TIP3 H125814 10.255 2.249 9.718 -1.3980 0.3884 -0.0926 23080TIP3 H225815 10.300 2.391 9.688 -0.3909 0.2039 0.4799 23081TIP3 OH225816 3.940 1.606 12.016 -0.5048 0.0600 -0.3885 23081TIP3 H125817 3.937 1.699 12.040 -1.4777 0.1473 -0.8009 23081TIP3 H225818 3.996 1.603 11.938 -1.0990 0.4155 -0.8375 23082TIP3 OH225819 8.024 5.026 3.435 0.1176 -0.5647 -0.2460 23082TIP3 H125820 7.992 5.116 3.439 1.6640 0.0352 -0.6434 23082TIP3 H225821 8.112 5.030 3.473 -0.4004 -2.2427 1.3086 23083TIP3 OH225822 3.448 9.095 12.332 -0.2547 0.2729 0.0152 23083TIP3 H125823 3.467 9.007 12.300 -0.1296 0.2208 0.2292 23083TIP3 H225824 3.409 9.140 12.257 -1.4229 -0.3156 0.2529 23084TIP3 OH225825 2.152 11.183 13.543 0.3624 0.0336 -0.2894 23084TIP3 H125826 2.133 11.217 13.455 -0.4573 -0.0458 -0.1541 23084TIP3 H225827 2.215 11.112 13.529 -1.3094 -1.3732 -1.0489 23085TIP3 OH225828 2.683 6.878 4.895 -0.0427 0.1932 -0.4445 23085TIP3 H125829 2.662 6.913 4.808 0.3395 0.6325 -0.3630 23085TIP3 H225830 2.685 6.783 4.883 2.6588 0.3025 -1.5560 23086TIP3 OH225831 8.708 9.902 12.034 -0.0104 0.1291 -0.2720 23086TIP3 H125832 8.626 9.867 11.999 -1.1821 1.2852 1.1873 23086TIP3 H225833 8.726 9.979 11.981 -0.9365 0.9798 0.6165 23087TIP3 OH225834 11.174 9.291 1.451 0.3366 0.1226 -0.1436 23087TIP3 H125835 11.247 9.246 1.408 0.2993 -1.0593 0.9885 23087TIP3 H225836 11.110 9.303 1.381 0.5906 -1.0592 -0.6006 23088TIP3 OH225837 8.766 7.272 1.506 -1.2507 -0.6255 0.1053 23088TIP3 H125838 8.699 7.220 1.551 0.1538 -1.1459 1.7110 23088TIP3 H225839 8.847 7.223 1.520 0.1903 2.0440 1.9130 23089TIP3 OH225840 6.386 7.889 4.645 0.0319 0.4840 -0.2208 23089TIP3 H125841 6.348 7.913 4.729 -0.5447 -1.4058 0.1148 23089TIP3 H225842 6.481 7.901 4.657 -0.1173 1.1098 0.3780 23090TIP3 OH225843 -0.004 8.933 2.262 0.1177 -0.3903 0.0732 23090TIP3 H125844 -0.028 8.903 2.174 -0.4100 0.5796 -0.1404 23090TIP3 H225845 0.039 8.858 2.302 0.2749 -0.8900 -0.9766 23091TIP3 OH225846 2.536 7.930 0.095 -0.4012 -0.3428 -0.0583 23091TIP3 H125847 2.507 7.839 0.096 2.3679 -1.3124 -0.4410 23091TIP3 H225848 2.471 7.975 0.040 -2.1489 -1.9128 0.6016 23092TIP3 OH225849 0.614 7.723 0.821 -0.0862 0.7370 -0.0486 23092TIP3 H125850 0.650 7.810 0.806 0.7502 0.2098 -1.3365 23092TIP3 H225851 0.559 7.732 0.898 2.9324 1.5818 2.1762 23093TIP3 OH225852 10.800 7.573 2.878 -0.2252 -0.1208 0.3091 23093TIP3 H125853 10.722 7.595 2.929 -1.0959 -0.8206 -0.6891 23093TIP3 H225854 10.811 7.647 2.817 -0.5340 -0.3550 -0.0332 23094TIP3 OH225855 10.101 4.361 10.626 0.0516 0.2617 -0.2009 23094TIP3 H125856 10.147 4.286 10.589 -1.0537 -1.2548 1.3470 23094TIP3 H225857 10.160 4.394 10.695 0.3559 0.5817 -0.6087 23095TIP3 OH225858 10.622 1.314 9.509 -0.1962 0.6082 -0.2584 23095TIP3 H125859 10.613 1.341 9.418 -0.3512 3.1041 0.4277 23095TIP3 H225860 10.662 1.389 9.553 -0.0062 -0.5735 1.7174 23096TIP3 OH225861 2.294 8.027 12.969 0.3961 0.3511 0.2553 23096TIP3 H125862 2.204 8.052 12.988 -0.1747 -0.2009 -1.5452 23096TIP3 H225863 2.309 8.057 12.880 1.1727 -1.6457 -0.3476 23097TIP3 OH225864 10.969 10.982 10.238 -0.5910 -0.2995 0.2470 23097TIP3 H125865 10.944 11.028 10.157 -0.7940 -0.7378 0.0565 23097TIP3 H225866 10.921 10.899 10.234 1.8189 -1.7507 -0.7593 23098TIP3 OH225867 2.170 4.457 10.370 0.0311 -0.0100 -0.1402 23098TIP3 H125868 2.170 4.535 10.314 3.1287 1.2175 1.3129 23098TIP3 H225869 2.141 4.489 10.456 -3.3307 -1.5874 -0.5145 23099TIP3 OH225870 3.711 3.344 1.664 -0.0001 0.0656 0.7414 23099TIP3 H125871 3.799 3.377 1.681 -0.0892 0.4950 0.3932 23099TIP3 H225872 3.724 3.258 1.624 0.2403 -0.2825 1.5467 23100TIP3 OH225873 5.613 11.303 1.971 0.3026 -0.1213 0.5852 23100TIP3 H125874 5.517 11.302 1.979 0.1204 -1.4967 -0.9999 23100TIP3 H225875 5.635 11.395 1.959 -1.2594 -0.0007 -2.5007 23101TIP3 OH225876 5.731 10.363 8.695 1.0833 -0.5511 0.2412 23101TIP3 H125877 5.823 10.384 8.677 0.6296 1.9728 0.5292 23101TIP3 H225878 5.682 10.414 8.631 -0.1596 -0.3145 1.3331 23102TIP3 OH225879 2.890 6.517 3.843 0.4756 -0.1025 0.1444 23102TIP3 H125880 2.910 6.432 3.804 -0.4086 0.7746 -2.4620 23102TIP3 H225881 2.948 6.578 3.797 -0.9992 1.0812 -0.2133 23103TIP3 OH225882 7.918 1.403 4.121 0.0316 0.1317 -0.6014 23103TIP3 H125883 7.985 1.388 4.188 0.4884 0.8573 -0.8830 23103TIP3 H225884 7.957 1.367 4.040 -1.1222 -2.1377 -0.2383 23104TIP3 OH225885 4.914 9.578 4.184 0.0512 0.2677 -0.1923 23104TIP3 H125886 4.978 9.507 4.183 -0.1067 -0.1128 3.2813 23104TIP3 H225887 4.962 9.653 4.219 -0.9445 0.4326 0.9011 23105TIP3 OH225888 6.412 11.440 2.009 -0.4027 0.1143 -0.2334 23105TIP3 H125889 6.368 11.484 1.937 1.4868 0.7769 -1.0375 23105TIP3 H225890 6.389 11.347 1.998 -0.4539 0.2614 -1.4541 23106TIP3 OH225891 3.543 8.218 13.367 -0.1523 -0.3366 0.2862 23106TIP3 H125892 3.469 8.161 13.383 0.1314 -0.4554 1.2412 23106TIP3 H225893 3.560 8.211 13.273 -1.2994 -0.3538 0.0732 23107TIP3 OH225894 0.413 8.523 10.602 0.1499 0.1939 -0.0821 23107TIP3 H125895 0.435 8.615 10.587 0.5353 0.4098 1.6525 23107TIP3 H225896 0.429 8.509 10.695 0.1704 -1.6592 -0.3264 23108TIP3 OH225897 0.169 4.144 12.156 0.1586 0.1664 -0.2301 23108TIP3 H125898 0.165 4.061 12.203 -1.0844 0.1952 -0.2509 23108TIP3 H225899 0.120 4.205 12.211 1.8281 1.1431 0.2488 23109TIP3 OH225900 1.626 4.237 10.280 -0.0846 0.5727 0.0139 23109TIP3 H125901 1.662 4.149 10.265 -0.3468 0.8871 -3.4338 23109TIP3 H225902 1.547 4.222 10.331 -2.3473 -1.8805 -3.7170 23110TIP3 OH225903 4.766 6.196 3.610 0.0481 0.1422 0.0442 23110TIP3 H125904 4.823 6.247 3.668 -1.0604 -0.8803 2.1650 23110TIP3 H225905 4.678 6.231 3.626 -0.0663 1.5865 -3.0380 23111TIP3 OH225906 2.455 10.445 4.550 0.2897 -0.0159 -0.0711 23111TIP3 H125907 2.383 10.386 4.528 1.2184 -0.6584 -1.5064 23111TIP3 H225908 2.418 10.506 4.614 -1.4272 -0.5188 -0.5556 23112TIP3 OH225909 6.664 4.955 1.967 0.0950 0.1870 -0.1848 23112TIP3 H125910 6.727 5.026 1.981 1.0468 -0.4239 -1.1496 23112TIP3 H225911 6.609 4.986 1.894 0.3453 0.0492 -0.4348 23113TIP3 OH225912 5.674 10.863 10.459 -0.5804 -0.9868 0.2846 23113TIP3 H125913 5.664 10.852 10.365 -0.5016 0.3915 0.0838 23113TIP3 H225914 5.671 10.775 10.495 -2.1602 -1.4380 -0.8562 23114TIP3 OH225915 8.081 10.145 11.319 -0.5682 -0.3171 -0.4901 23114TIP3 H125916 8.046 10.160 11.231 -2.6724 -3.2105 -0.2852 23114TIP3 H225917 8.006 10.115 11.370 1.5945 -4.4684 0.6900 23115TIP3 OH225918 4.640 4.736 9.231 0.3934 -0.3001 0.1438 23115TIP3 H125919 4.612 4.687 9.153 -0.9217 -0.5432 0.7473 23115TIP3 H225920 4.714 4.789 9.200 -0.2691 -0.1851 -1.3499 23116TIP3 OH225921 10.578 0.121 9.108 -0.3473 -0.5479 -0.0798 23116TIP3 H125922 10.626 0.203 9.115 0.5054 -1.0515 0.0764 23116TIP3 H225923 10.546 0.120 9.018 -0.0219 -0.2292 -0.2035 23117TIP3 OH225924 9.224 9.902 2.272 -0.6094 0.0685 0.1844 23117TIP3 H125925 9.163 9.961 2.317 -1.6794 -1.6864 1.1249 23117TIP3 H225926 9.199 9.814 2.301 1.6641 -0.8015 -0.2799 23118TIP3 OH225927 9.477 5.282 3.050 -0.2945 0.7026 -0.1675 23118TIP3 H125928 9.481 5.232 3.132 -2.2451 0.4172 -0.1941 23118TIP3 H225929 9.488 5.216 2.982 0.2762 0.7823 -0.1527 23119TIP3 OH225930 0.833 6.619 1.384 0.0688 0.4864 0.1562 23119TIP3 H125931 0.920 6.641 1.419 -0.6257 1.6333 1.2262 23119TIP3 H225932 0.801 6.548 1.440 0.9135 -1.0611 -1.2123 23120TIP3 OH225933 10.150 2.306 3.061 0.0260 -0.0052 -0.0534 23120TIP3 H125934 10.131 2.214 3.080 2.1525 -0.7159 -1.0029 23120TIP3 H225935 10.157 2.347 3.147 -3.0409 -0.1694 0.3785 23121TIP3 OH225936 4.470 8.364 12.720 -0.1209 0.2141 0.0460 23121TIP3 H125937 4.533 8.352 12.791 -0.1464 -0.0942 0.0146 23121TIP3 H225938 4.510 8.321 12.645 1.4976 3.3228 -1.0525 23122TIP3 OH225939 9.202 1.379 2.262 0.2130 -0.2203 0.3487 23122TIP3 H125940 9.143 1.304 2.267 0.6289 -0.5141 1.1595 23122TIP3 H225941 9.287 1.341 2.239 0.2169 0.1221 -0.2076 23123TIP3 OH225942 7.103 2.178 12.148 -0.0741 0.2090 0.0548 23123TIP3 H125943 7.143 2.099 12.185 -1.4559 0.4552 2.2786 23123TIP3 H225944 7.159 2.249 12.178 -1.2695 0.4214 1.9229 23124TIP3 OH225945 8.205 7.524 3.736 -0.0106 -0.7355 -0.3434 23124TIP3 H125946 8.141 7.500 3.803 0.5950 -1.4732 -0.0100 23124TIP3 H225947 8.228 7.441 3.694 -2.7597 -0.0366 -3.7549 23125TIP3 OH225948 10.136 1.095 3.248 0.0271 0.0169 -0.1658 23125TIP3 H125949 10.225 1.067 3.227 -0.6200 -0.4604 -2.5870 23125TIP3 H225950 10.115 1.049 3.329 1.6030 -0.7105 -0.1329 23126TIP3 OH225951 6.343 9.051 3.315 -0.1996 0.2710 -0.1401 23126TIP3 H125952 6.426 9.009 3.338 -0.1358 1.3433 1.8121 23126TIP3 H225953 6.367 9.118 3.251 0.4456 0.4775 0.3046 23127TIP3 OH225954 4.398 0.794 0.036 -0.4541 -0.3337 0.5265 23127TIP3 H125955 4.330 0.750 -0.015 -0.0499 -0.9079 0.4735 23127TIP3 H225956 4.440 0.724 0.086 0.6512 -0.1236 -0.0718 23128TIP3 OH225957 6.104 9.542 10.160 0.7754 0.1243 0.3984 23128TIP3 H125958 6.181 9.598 10.172 0.4833 0.2020 2.1552 23128TIP3 H225959 6.105 9.520 10.067 2.9307 0.1016 0.3715 23129TIP3 OH225960 4.516 6.332 1.359 -0.6269 -0.3607 0.1217 23129TIP3 H125961 4.426 6.365 1.363 -0.8203 -0.7573 -0.7247 23129TIP3 H225962 4.556 6.363 1.440 -1.7067 -0.6949 0.8124 23130TIP3 OH225963 0.540 9.172 11.992 0.0778 -0.2965 -0.3244 23130TIP3 H125964 0.457 9.144 12.030 0.0564 -0.0003 -0.1484 23130TIP3 H225965 0.527 9.164 11.898 -0.2231 -0.0473 -0.3059 23131TIP3 OH225966 8.956 11.143 10.903 0.3229 0.1847 -0.2739 23131TIP3 H125967 9.033 11.192 10.873 -1.1197 1.7502 -1.6809 23131TIP3 H225968 8.919 11.106 10.823 -0.7264 -0.0094 0.2829 23132TIP3 OH225969 6.771 2.956 10.887 -0.1539 0.0674 -0.3129 23132TIP3 H125970 6.701 2.896 10.861 0.7298 -0.6669 -1.0724 23132TIP3 H225971 6.750 2.979 10.977 -0.9287 -0.7798 -0.2567 23133TIP3 OH225972 7.740 3.793 9.279 0.0762 0.2798 -0.3594 23133TIP3 H125973 7.694 3.761 9.357 0.3864 1.2964 0.2676 23133TIP3 H225974 7.828 3.756 9.287 0.2405 0.7334 0.0228 23134TIP3 OH225975 6.857 7.669 1.019 -0.1077 0.1345 0.0066 23134TIP3 H125976 6.797 7.615 0.967 -1.0283 1.1013 0.0268 23134TIP3 H225977 6.896 7.730 0.957 0.2682 0.0146 0.1242 23135TIP3 OH225978 3.548 11.241 10.208 -0.2989 0.3029 0.2538 23135TIP3 H125979 3.509 11.204 10.287 -1.4880 -0.3717 -0.6181 23135TIP3 H225980 3.622 11.184 10.189 0.4106 0.8676 1.2423 23136TIP3 OH225981 6.648 2.523 9.088 -0.0121 0.3914 -0.1013 23136TIP3 H125982 6.663 2.613 9.059 -0.7201 0.2985 -0.7804 23136TIP3 H225983 6.633 2.473 9.007 -0.8663 -0.0959 0.3439 23137TIP3 OH225984 3.538 1.610 1.606 -0.3238 -0.1170 0.0737 23137TIP3 H125985 3.480 1.535 1.620 -0.5132 0.0166 0.0225 23137TIP3 H225986 3.522 1.635 1.515 -0.3177 0.0317 0.1135 23138TIP3 OH225987 8.909 8.695 0.253 -0.5306 0.1454 -0.2902 23138TIP3 H125988 8.998 8.720 0.230 -0.7432 0.5703 -0.6675 23138TIP3 H225989 8.857 8.774 0.236 -0.8546 0.1473 0.6669 23139TIP3 OH225990 4.461 10.022 0.284 -0.7309 0.9863 -0.2943 23139TIP3 H125991 4.423 10.064 0.361 1.1912 1.8307 0.2447 23139TIP3 H225992 4.482 10.093 0.225 1.6549 0.7929 0.2146 23140TIP3 OH225993 5.867 9.618 8.525 -0.6460 -0.5056 -0.2367 23140TIP3 H125994 5.777 9.585 8.534 -0.4832 -0.8394 0.2269 23140TIP3 H225995 5.905 9.563 8.456 -0.1363 -1.8669 1.0610 23141TIP3 OH225996 2.215 4.356 2.753 0.5159 0.1913 -0.2516 23141TIP3 H125997 2.245 4.270 2.780 0.3072 0.3593 0.5736 23141TIP3 H225998 2.190 4.399 2.836 -0.5701 0.5787 -0.7627 23142TIP3 OH225999 10.822 4.059 9.484 -0.0110 0.4273 -0.1828 23142TIP3 H126000 10.852 3.974 9.450 -1.6614 0.7270 -2.7026 23142TIP3 H226001 10.871 4.071 9.565 2.8219 -1.3567 -1.4391 23143TIP3 OH226002 5.211 8.057 8.973 -0.9731 0.2593 -0.0543 23143TIP3 H126003 5.156 8.095 8.903 -0.0947 0.8507 -0.4471 23143TIP3 H226004 5.179 8.099 9.053 -0.1408 1.7643 -0.4594 23144TIP3 OH226005 5.920 9.485 12.877 0.2124 0.2131 0.1611 23144TIP3 H126006 5.868 9.434 12.939 -0.1417 0.0631 -0.2499 23144TIP3 H226007 5.887 9.457 12.791 2.4016 -1.4574 -0.2155 23145TIP3 OH226008 10.869 8.424 10.034 0.1902 0.4326 -0.6667 23145TIP3 H126009 10.888 8.431 9.941 1.0445 -2.9641 -0.8942 23145TIP3 H226010 10.946 8.461 10.077 0.5861 0.4465 -1.3694 23146TIP3 OH226011 9.481 1.128 4.285 -0.3453 -0.1452 0.4603 23146TIP3 H126012 9.487 1.094 4.375 -1.2478 1.5408 1.1982 23146TIP3 H226013 9.390 1.157 4.277 0.3519 2.0488 -0.1017 23147TIP3 OH226014 4.557 11.443 12.974 0.0264 0.4636 0.7486 23147TIP3 H126015 4.642 11.488 12.971 -0.0696 0.6020 -0.5875 23147TIP3 H226016 4.555 11.402 13.060 0.4577 2.3576 1.7206 23148TIP3 OH226017 7.823 7.580 13.441 -0.4494 0.3438 0.7445 23148TIP3 H126018 7.760 7.631 13.491 0.2734 1.5065 0.5117 23148TIP3 H226019 7.835 7.630 13.360 -1.2633 -1.2687 -0.4218 23149TIP3 OH226020 1.342 4.703 8.709 0.1192 -0.0298 -0.0153 23149TIP3 H126021 1.247 4.712 8.719 0.3870 0.6525 2.4298 23149TIP3 H226022 1.373 4.792 8.695 0.4599 -0.2043 -0.4051 23150TIP3 OH226023 7.284 6.971 2.449 0.7040 0.2812 0.1775 23150TIP3 H126024 7.346 6.910 2.408 -0.1798 -1.3773 1.1642 23150TIP3 H226025 7.289 7.050 2.396 1.6381 -0.7884 -1.4179 23151TIP3 OH226026 4.662 0.856 4.071 0.1206 -0.8183 -0.3215 23151TIP3 H126027 4.751 0.881 4.046 0.1373 0.1150 0.6282 23151TIP3 H226028 4.607 0.927 4.039 -0.0247 -0.3469 0.9499 23152TIP3 OH226029 10.783 0.428 0.644 0.1434 -0.1598 0.5089 23152TIP3 H126030 10.689 0.436 0.660 0.4840 1.1103 2.1448 23152TIP3 H226031 10.803 0.500 0.584 0.1785 -0.0291 0.6772 23153TIP3 OH226032 8.669 11.368 1.633 0.3030 -0.3671 0.1806 23153TIP3 H126033 8.645 11.281 1.663 0.9467 -1.0024 -1.0471 23153TIP3 H226034 8.643 11.427 1.704 -1.0606 -1.4422 0.6109 23154TIP3 OH226035 0.139 2.926 12.328 0.0582 0.3274 -0.2001 23154TIP3 H126036 0.053 2.968 12.317 -0.3504 -0.4898 -0.1871 23154TIP3 H226037 0.151 2.874 12.248 -0.0957 -0.6720 0.4133 23155TIP3 OH226038 4.266 8.422 10.785 0.1928 -0.0080 0.6589 23155TIP3 H126039 4.348 8.374 10.799 0.1894 0.1850 1.4040 23155TIP3 H226040 4.213 8.400 10.862 -0.8173 -0.8639 -0.2549 23156TIP3 OH226041 7.616 2.881 8.528 -0.0942 0.3288 0.0754 23156TIP3 H126042 7.521 2.871 8.531 -0.2597 1.8109 1.5646 23156TIP3 H226043 7.639 2.909 8.616 1.4924 1.8931 -0.7898 23157TIP3 OH226044 9.199 0.675 0.894 0.6539 -0.1207 -0.1444 23157TIP3 H126045 9.233 0.678 0.983 1.4734 2.8279 -0.4565 23157TIP3 H226046 9.187 0.582 0.876 -0.3030 -0.8016 3.2771 23158TIP3 OH226047 0.685 6.552 1.850 -0.2333 -0.8741 0.1324 23158TIP3 H126048 0.634 6.626 1.883 -0.7155 -0.5965 -1.1756 23158TIP3 H226049 0.725 6.585 1.769 -0.8484 -2.1810 -0.7231 23159TIP3 OH226050 2.279 8.121 4.537 -0.1393 -0.3026 0.2833 23159TIP3 H126051 2.298 8.071 4.458 1.9003 0.2927 0.3409 23159TIP3 H226052 2.192 8.091 4.564 -0.0690 -1.9048 -1.0984 23160TIP3 OH226053 7.410 1.374 1.485 0.0408 0.5098 -0.0618 23160TIP3 H126054 7.318 1.358 1.507 -0.2769 1.2562 -0.7837 23160TIP3 H226055 7.415 1.359 1.390 0.6738 0.4490 -0.0248 23161TIP3 OH226056 3.692 9.408 12.987 0.2362 0.3200 0.0042 23161TIP3 H126057 3.692 9.339 12.921 1.6889 0.9656 -0.7346 23161TIP3 H226058 3.620 9.466 12.961 -0.6637 -0.6232 0.3394 23162TIP3 OH226059 1.983 0.229 10.762 -0.1511 0.0308 -0.2611 23162TIP3 H126060 1.911 0.272 10.809 0.1540 0.6352 -0.3350 23162TIP3 H226061 2.058 0.286 10.777 0.2968 -0.5539 -0.2554 23163TIP3 OH226062 0.390 6.980 9.348 0.2015 -0.7293 0.4222 23163TIP3 H126063 0.363 6.916 9.282 -0.9267 -0.1326 0.2793 23163TIP3 H226064 0.485 6.985 9.340 0.0982 -0.8343 -1.0060 23164TIP3 OH226065 6.296 11.499 2.581 -0.1512 0.3436 0.0975 23164TIP3 H126066 6.273 11.488 2.489 0.9430 -0.1915 -0.1282 23164TIP3 H226067 6.268 11.417 2.622 -0.0959 0.3367 0.1223 23165TIP3 OH226068 1.038 6.003 3.653 -0.1143 0.2192 0.6324 23165TIP3 H126069 1.025 6.093 3.683 -0.6461 -0.5700 2.9577 23165TIP3 H226070 0.950 5.966 3.651 0.0048 -0.0492 -1.1496 23166TIP3 OH226071 8.977 7.503 2.864 -0.2333 0.6310 -0.1553 23166TIP3 H126072 8.951 7.596 2.864 -1.8462 0.2171 0.1388 23166TIP3 H226073 8.955 7.472 2.776 -2.4531 -0.1328 0.6011 23167TIP3 OH226074 8.906 10.018 0.807 0.5113 -0.0862 0.0957 23167TIP3 H126075 8.937 10.059 0.726 -1.2891 1.7078 0.2301 23167TIP3 H226076 8.892 10.090 0.867 -0.0602 -1.1959 1.3540 23168TIP3 OH226077 8.310 5.298 3.592 0.3914 -0.2952 0.0595 23168TIP3 H126078 8.369 5.368 3.620 0.6752 -0.4389 -0.1686 23168TIP3 H226079 8.255 5.281 3.668 0.8201 -0.3350 0.3654 23169TIP3 OH226080 8.782 7.897 0.131 -0.3364 -0.6453 0.5478 23169TIP3 H126081 8.804 7.907 0.039 3.0502 -1.4429 1.1228 23169TIP3 H226082 8.808 7.808 0.153 -1.7361 -0.7104 2.1307 23170TIP3 OH226083 0.396 2.138 2.265 0.2217 0.0214 -0.9660 23170TIP3 H126084 0.469 2.199 2.275 1.3898 -1.4399 0.0196 23170TIP3 H226085 0.371 2.146 2.173 1.3316 0.9043 -1.2189 23171TIP3 OH226086 1.156 10.969 10.853 0.0439 -0.0895 0.8231 23171TIP3 H126087 1.087 11.034 10.841 1.8176 1.6496 -0.5440 23171TIP3 H226088 1.213 10.980 10.778 1.6461 -1.7263 1.7117 23172TIP3 OH226089 6.005 5.312 1.008 -0.7964 -0.6207 0.2111 23172TIP3 H126090 6.033 5.223 1.031 -1.0742 -0.6675 0.3806 23172TIP3 H226091 6.084 5.356 0.978 -0.7773 -1.1185 -0.4755 23173TIP3 OH226092 3.240 0.239 11.928 0.4214 -0.3343 0.3800 23173TIP3 H126093 3.162 0.258 11.981 0.5399 1.9116 -0.1197 23173TIP3 H226094 3.250 0.144 11.932 -0.8253 -0.4469 2.5926 23174TIP3 OH226095 7.350 10.791 11.605 0.2935 -0.6145 -0.1099 23174TIP3 H126096 7.311 10.732 11.669 2.5122 -0.4468 1.4958 23174TIP3 H226097 7.383 10.864 11.656 -0.0463 0.7558 -1.7619 23175TIP3 OH226098 8.208 9.643 9.277 0.0453 0.1305 0.0080 23175TIP3 H126099 8.162 9.691 9.208 -1.2981 -0.4449 0.4689 23175TIP3 H226100 8.293 9.621 9.239 0.3864 2.1278 -0.5007 23176TIP3 OH226101 11.048 11.467 10.902 -0.0954 -0.2889 -0.1077 23176TIP3 H126102 10.978 11.415 10.862 -1.9721 1.3533 0.8899 23176TIP3 H226103 11.112 11.479 10.832 -1.2568 -1.0305 -1.3514 23177TIP3 OH226104 1.712 5.256 0.788 -0.0122 -0.1717 0.5711 23177TIP3 H126105 1.703 5.271 0.882 -1.0398 2.6114 0.1144 23177TIP3 H226106 1.624 5.236 0.758 0.1089 0.0639 0.0378 23178TIP3 OH226107 5.308 9.478 0.266 -0.3299 -0.1146 0.3607 23178TIP3 H126108 5.316 9.406 0.203 -0.5784 0.6218 -0.5291 23178TIP3 H226109 5.342 9.555 0.220 1.9506 -0.0284 2.0286 23179TIP3 OH226110 4.042 8.894 3.548 -0.0017 0.1169 -0.3280 23179TIP3 H126111 4.047 8.810 3.594 -0.2455 0.8173 1.0555 23179TIP3 H226112 4.053 8.873 3.456 2.8528 -1.1204 0.2048 23180TIP3 OH226113 3.729 8.147 12.707 0.0566 0.7754 -0.4476 23180TIP3 H126114 3.740 8.242 12.709 -2.3870 1.1334 -0.9639 23180TIP3 H226115 3.763 8.120 12.621 -0.7334 1.4375 -0.9815 23181TIP3 OH226116 2.363 9.050 2.959 -0.2812 -0.1333 -0.5636 23181TIP3 H126117 2.370 8.975 2.900 -1.2724 0.0415 -0.9279 23181TIP3 H226118 2.278 9.039 3.002 1.1818 -1.2670 2.2860 23182TIP3 OH226119 4.493 11.553 10.507 -0.0677 -0.6406 -0.1827 23182TIP3 H126120 4.549 11.623 10.540 0.6299 -1.5589 0.6145 23182TIP3 H226121 4.412 11.560 10.558 -0.4015 0.1973 -0.8003 23183TIP3 OH226122 7.628 1.809 0.234 -0.7458 -0.0881 0.1040 23183TIP3 H126123 7.590 1.748 0.172 -1.7242 0.6896 -0.0733 23183TIP3 H226124 7.630 1.760 0.317 0.5489 -1.1192 -0.4816 23184TIP3 OH226125 1.276 8.472 0.513 -0.2038 -0.8558 0.2158 23184TIP3 H126126 1.191 8.507 0.541 -0.2262 -0.9141 0.2200 23184TIP3 H226127 1.272 8.475 0.417 -0.1568 -0.7271 0.2173 23185TIP3 OH226128 2.830 5.404 11.387 -0.0600 -0.0570 -0.2982 23185TIP3 H126129 2.804 5.425 11.477 -0.6269 2.5764 -0.9872 23185TIP3 H226130 2.841 5.489 11.345 -3.1659 -1.0536 -3.6746 23186TIP3 OH226131 8.657 9.966 10.766 -0.1587 -0.4053 -0.0545 23186TIP3 H126132 8.729 10.028 10.767 0.5365 -1.1759 2.1806 23186TIP3 H226133 8.580 10.018 10.786 0.2011 -0.0233 0.3508 23187TIP3 OH226134 5.175 9.989 9.746 -0.9056 -0.1745 -0.2248 23187TIP3 H126135 5.085 9.995 9.778 -0.6114 -0.3224 0.6721 23187TIP3 H226136 5.172 9.923 9.678 -1.5292 0.0339 -0.4078 23188TIP3 OH226137 9.140 11.473 13.325 -0.3131 -0.3288 -0.0957 23188TIP3 H126138 9.189 11.391 13.323 1.1365 0.5157 -0.2970 23188TIP3 H226139 9.165 11.514 13.408 -0.0508 0.4781 -0.5653 23189TIP3 OH226140 10.739 3.744 3.544 -0.0672 -0.4701 0.0319 23189TIP3 H126141 10.790 3.669 3.577 0.3738 0.0437 0.5345 23189TIP3 H226142 10.678 3.764 3.615 -0.5149 -0.6504 -0.2962 23190TIP3 OH226143 1.128 11.153 2.700 -0.4743 -0.5342 -0.2743 23190TIP3 H126144 1.221 11.168 2.715 -0.3834 -0.5052 -0.8752 23190TIP3 H226145 1.113 11.177 2.609 -1.0570 -0.6113 -0.2058 23191TIP3 OH226146 0.213 7.059 2.873 -0.2257 0.0731 -0.8324 23191TIP3 H126147 0.230 7.045 2.780 -0.9479 -1.5817 -0.7429 23191TIP3 H226148 0.262 7.139 2.894 1.7940 -0.7397 -2.1189 23192TIP3 OH226149 11.422 4.616 10.628 -0.0605 0.0932 0.2303 23192TIP3 H126150 11.394 4.525 10.635 -0.3018 0.2452 1.4159 23192TIP3 H226151 11.342 4.666 10.615 0.1965 0.0238 -2.2285 23193TIP3 OH226152 8.096 10.185 13.321 -0.4710 -0.3060 -0.2071 23193TIP3 H126153 8.044 10.163 13.398 -1.5074 2.2318 -0.0582 23193TIP3 H226154 8.037 10.169 13.247 -0.0992 -1.0723 -0.3384 23194TIP3 OH226155 1.118 7.574 12.211 0.1425 -0.4349 -0.2489 23194TIP3 H126156 1.031 7.532 12.206 -0.7651 1.5322 -2.9858 23194TIP3 H226157 1.179 7.501 12.206 -1.1952 -2.0256 3.0963 23195TIP3 OH226158 6.011 7.129 1.693 0.5106 -0.5582 -0.2461 23195TIP3 H126159 5.960 7.053 1.722 0.4363 0.4355 2.5100 23195TIP3 H226160 6.003 7.128 1.597 -2.4981 -1.9169 -0.0846 23196TIP3 OH226161 10.987 8.762 13.342 -0.6988 0.3394 -0.0263 23196TIP3 H126162 10.932 8.735 13.269 -1.2753 -0.2651 0.6138 23196TIP3 H226163 11.043 8.830 13.306 -0.3349 -0.5878 -1.2681 23197TIP3 OH226164 9.090 10.236 0.184 -0.0499 -0.3561 -0.2265 23197TIP3 H126165 9.142 10.308 0.220 1.8526 -1.3025 -0.9114 23197TIP3 H226166 9.034 10.208 0.256 0.2672 0.8361 0.5074 23198TIP3 OH226167 7.890 3.528 10.044 -0.1313 0.1386 -0.1572 23198TIP3 H126168 7.833 3.556 10.116 -1.2091 0.5297 -1.1286 23198TIP3 H226169 7.837 3.465 9.995 -0.3287 1.6246 -1.9394 23199TIP3 OH226170 11.032 7.311 3.004 -0.1450 0.4656 0.1155 23199TIP3 H126171 11.113 7.267 3.028 0.3288 0.6275 -1.0983 23199TIP3 H226172 11.001 7.351 3.085 -1.4817 -3.3493 1.7375 23200TIP3 OH226173 4.344 6.680 0.550 -0.0684 0.3383 0.3051 23200TIP3 H126174 4.309 6.621 0.616 0.6880 -0.5503 -0.0620 23200TIP3 H226175 4.373 6.622 0.479 1.7528 1.0309 0.4283 23201TIP3 OH226176 8.780 3.660 0.108 -0.5385 0.1195 0.1488 23201TIP3 H126177 8.849 3.656 0.042 -1.2876 0.5514 -0.6758 23201TIP3 H226178 8.750 3.570 0.118 0.0784 -0.0545 0.4452 23202TIP3 OH226179 11.575 6.964 13.524 0.6350 0.8826 0.6416 23202TIP3 H126180 11.653 7.002 13.565 0.2486 0.1545 2.1434 23202TIP3 H226181 11.502 7.004 13.571 0.1952 -0.5810 1.2682 23203TIP3 OH226182 4.066 4.729 3.201 0.6434 0.3518 0.1032 23203TIP3 H126183 4.007 4.745 3.128 3.5793 0.9035 -2.3738 23203TIP3 H226184 4.049 4.801 3.262 -1.1954 0.4576 -0.4821 23204TIP3 OH226185 10.157 8.628 11.221 -0.3628 -0.4599 0.1160 23204TIP3 H126186 10.221 8.566 11.257 -0.0095 -0.1095 0.0969 23204TIP3 H226187 10.208 8.706 11.201 -0.6883 -0.4033 -0.4985 23205TIP3 OH226188 6.186 3.317 13.066 -1.1056 -0.5818 0.0820 23205TIP3 H126189 6.182 3.223 13.085 -0.4284 -0.2258 2.2522 23205TIP3 H226190 6.180 3.359 13.152 0.3908 1.3207 -0.6795 23206TIP3 OH226191 2.071 8.576 0.271 -0.1249 0.3067 -0.3605 23206TIP3 H126192 2.151 8.608 0.313 1.2024 -0.3048 -2.2913 23206TIP3 H226193 2.015 8.654 0.265 0.1122 0.6494 1.4177 23207TIP3 OH226194 7.286 10.459 3.603 0.1765 -0.6197 0.3734 23207TIP3 H126195 7.377 10.491 3.603 -0.5771 1.7826 -0.8028 23207TIP3 H226196 7.275 10.421 3.515 -0.4697 0.8988 -0.2377 23208TIP3 OH226197 10.004 6.253 2.508 -0.2183 -0.0187 -0.1176 23208TIP3 H126198 9.954 6.334 2.518 1.3475 1.1229 -1.1145 23208TIP3 H226199 10.051 6.264 2.425 0.2443 -1.8368 -0.1317 23209TIP3 OH226200 6.827 4.581 2.042 -0.1120 -0.3438 0.3048 23209TIP3 H126201 6.843 4.568 2.135 -0.4438 0.9422 0.5739 23209TIP3 H226202 6.889 4.524 1.997 -1.4410 -2.7053 1.2883 23210TIP3 OH226203 4.735 7.771 2.360 -0.0798 0.3146 -0.3704 23210TIP3 H126204 4.753 7.725 2.442 1.7310 1.0515 -0.3075 23210TIP3 H226205 4.673 7.839 2.385 -1.1381 -0.7413 -0.0476 23211TIP3 OH226206 10.658 8.400 10.748 -0.2194 -0.8262 0.3050 23211TIP3 H126207 10.703 8.336 10.692 -0.7967 -2.0060 1.1414 23211TIP3 H226208 10.709 8.401 10.829 0.7610 1.0636 -0.2832 23212TIP3 OH226209 2.795 3.722 4.341 -0.2367 0.2258 0.0123 23212TIP3 H126210 2.848 3.645 4.322 -0.2169 0.7705 -2.4445 23212TIP3 H226211 2.712 3.687 4.373 0.0555 -0.7803 -0.2956 23213TIP3 OH226212 1.674 5.314 0.209 0.1998 -0.0588 0.1416 23213TIP3 H126213 1.754 5.262 0.199 0.9326 1.0115 0.3138 23213TIP3 H226214 1.695 5.378 0.277 -0.8725 0.1201 0.3195 23214TIP3 OH226215 9.613 2.280 3.424 0.0164 0.1004 -0.4928 23214TIP3 H126216 9.578 2.246 3.506 0.0322 -0.2353 -0.6240 23214TIP3 H226217 9.698 2.237 3.415 0.4503 0.8914 -0.1874 23215TIP3 OH226218 8.147 0.898 2.676 -0.1899 -0.1052 0.6461 23215TIP3 H126219 8.182 0.915 2.764 0.6963 -0.2458 0.3270 23215TIP3 H226220 8.111 0.809 2.682 1.2096 -0.7143 0.4781 23216TIP3 OH226221 9.462 5.939 8.939 0.4209 0.3964 0.3605 23216TIP3 H126222 9.399 6.009 8.955 1.5861 1.9850 -1.6268 23216TIP3 H226223 9.536 5.959 8.996 0.0632 -0.2672 1.0934 23217TIP3 OH226224 2.162 9.464 13.585 -0.6952 0.6892 -0.0011 23217TIP3 H126225 2.228 9.510 13.637 -0.4483 2.2457 -1.5799 23217TIP3 H226226 2.211 9.399 13.536 -0.6593 0.4481 0.3500 23218TIP3 OH226227 5.603 1.925 10.602 -0.0820 0.0789 -0.0388 23218TIP3 H126228 5.568 1.912 10.690 0.1303 -0.2725 -0.0023 23218TIP3 H226229 5.632 1.838 10.575 -3.3939 -0.6169 -1.8940 23219TIP3 OH226230 7.029 3.784 12.940 -0.1875 -0.1989 -0.2644 23219TIP3 H126231 7.095 3.838 12.985 0.5233 -1.0178 -0.3045 23219TIP3 H226232 7.079 3.730 12.880 -0.9057 -0.8278 -0.3080 23220TIP3 OH226233 0.093 8.078 3.086 -0.1927 -0.3275 -0.0931 23220TIP3 H126234 0.084 8.103 3.178 -0.5873 0.1238 -0.2481 23220TIP3 H226235 0.171 8.022 3.083 0.1662 0.1394 0.4165 23221TIP3 OH226236 8.649 10.077 5.330 -0.3195 0.9253 -1.0543 23221TIP3 H126237 8.582 10.146 5.325 -0.4332 0.8220 -0.9824 23221TIP3 H226238 8.722 10.118 5.377 -0.8544 0.6356 0.0688 23222TIP3 OH226239 7.857 7.584 1.018 0.1226 -0.4173 0.2439 23222TIP3 H126240 7.903 7.586 0.934 -0.1009 0.3845 0.1345 23222TIP3 H226241 7.767 7.607 0.997 0.1019 -0.0422 0.7264 23223TIP3 OH226242 0.089 10.045 2.773 -0.6695 -0.2587 -0.3266 23223TIP3 H126243 0.114 9.977 2.711 0.4690 -0.0113 -0.1692 23223TIP3 H226244 0.064 9.998 2.853 1.4939 -0.4996 0.2742 23224TIP3 OH226245 4.014 2.585 1.987 -0.0838 -0.1044 0.3677 23224TIP3 H126246 4.094 2.637 1.974 0.5178 -0.1989 3.0518 23224TIP3 H226247 4.030 2.505 1.937 1.0432 0.3145 0.0199 23225TIP3 OH226248 7.952 11.004 13.041 -0.0861 -0.0531 0.3636 23225TIP3 H126249 7.974 10.948 13.116 -0.2246 -1.1026 -0.3555 23225TIP3 H226250 7.859 11.022 13.052 -0.3482 -1.0749 -0.1030 23226TIP3 OH226251 8.901 0.733 9.759 0.5429 0.0903 0.3414 23226TIP3 H126252 8.841 0.677 9.807 1.4911 -0.6115 0.7445 23226TIP3 H226253 8.914 0.689 9.676 1.3427 -0.3428 0.6852 23227TIP3 OH226254 3.903 10.209 10.648 0.7859 -0.1360 0.2869 23227TIP3 H126255 3.995 10.201 10.673 0.8054 0.1387 0.3057 23227TIP3 H226256 3.862 10.127 10.678 1.1482 -0.5284 -0.2617 23228TIP3 OH226257 5.974 5.896 2.918 -0.6050 -0.3716 -0.2182 23228TIP3 H126258 5.890 5.927 2.884 0.0528 -1.4597 -3.1419 23228TIP3 H226259 5.978 5.804 2.891 0.1461 -1.3343 2.7776 23229TIP3 OH226260 9.886 6.958 12.868 0.0065 -0.1821 0.2067 23229TIP3 H126261 9.863 6.944 12.960 2.0022 0.7677 0.9000 23229TIP3 H226262 9.871 6.873 12.827 0.8404 -1.1608 1.8126 23230TIP3 OH226263 7.662 1.440 4.236 -0.6721 -0.1461 -0.4471 23230TIP3 H126264 7.724 1.413 4.168 0.9686 0.6563 0.6718 23230TIP3 H226265 7.668 1.372 4.302 -0.2306 0.4104 0.1025 23231TIP3 OH226266 5.493 1.924 2.887 -0.4251 -0.1737 -0.1043 23231TIP3 H126267 5.500 1.831 2.909 0.6221 0.0711 0.6152 23231TIP3 H226268 5.476 1.968 2.970 -0.3637 0.3456 -0.3604 23232TIP3 OH226269 9.916 9.520 2.636 0.3136 -0.3766 -0.0054 23232TIP3 H126270 9.890 9.609 2.612 1.0279 0.0334 0.7168 23232TIP3 H226271 9.837 9.481 2.674 0.5588 0.6828 1.6843 23233TIP3 OH226272 4.495 7.498 1.258 -0.2739 0.9033 0.4541 23233TIP3 H126273 4.399 7.494 1.254 -0.2176 -0.0944 -0.2280 23233TIP3 H226274 4.514 7.586 1.292 -1.4623 0.5843 2.0541 23234TIP3 OH226275 7.959 10.120 11.011 0.3443 0.4462 -0.2689 23234TIP3 H126276 8.035 10.100 10.956 -0.1753 -1.8427 -0.2767 23234TIP3 H226277 7.884 10.112 10.953 -0.0362 0.6609 0.1895 23235TIP3 OH226278 5.505 6.902 2.062 0.7156 -0.4831 -0.0263 23235TIP3 H126279 5.581 6.950 2.096 0.2746 -0.6922 1.2883 23235TIP3 H226280 5.484 6.947 1.980 0.4269 1.4852 1.0484 23236TIP3 OH226281 1.766 5.482 1.701 -0.6900 0.0645 0.1538 23236TIP3 H126282 1.800 5.472 1.790 0.9202 -0.8585 -0.5184 23236TIP3 H226283 1.843 5.503 1.649 -1.3369 -0.9897 -1.2780 23237TIP3 OH226284 2.961 10.470 12.150 -0.0154 -0.3964 0.4387 23237TIP3 H126285 3.006 10.407 12.094 1.7092 0.3839 0.8981 23237TIP3 H226286 3.031 10.518 12.195 -1.1040 3.0510 -1.1601 23238TIP3 OH226287 0.427 7.852 8.993 -0.0197 0.0935 -0.0630 23238TIP3 H126288 0.495 7.800 9.037 -0.5089 1.1806 2.1410 23238TIP3 H226289 0.446 7.942 9.019 -0.7106 0.7398 -1.6961 23239TIP3 OH226290 1.999 2.018 9.331 -0.8591 0.4170 -0.4297 23239TIP3 H126291 1.968 1.940 9.376 -2.5959 0.1957 -1.9107 23239TIP3 H226292 1.920 2.070 9.314 0.1890 2.2755 0.0779 23240TIP3 OH226293 0.711 8.194 4.008 -0.2234 0.9031 0.4598 23240TIP3 H126294 0.729 8.228 3.920 0.9287 0.1139 0.3674 23240TIP3 H226295 0.727 8.268 4.066 -0.8293 1.3834 0.0290 23241TIP3 OH226296 7.208 7.729 12.384 0.3504 0.3293 -0.1935 23241TIP3 H126297 7.219 7.646 12.338 1.5027 0.4883 -0.2325 23241TIP3 H226298 7.148 7.709 12.456 1.5552 -0.8545 0.5371 23242TIP3 OH226299 9.926 1.457 10.717 -0.4033 -0.3119 -0.0234 23242TIP3 H126300 10.001 1.413 10.677 0.1686 0.6376 -0.0314 23242TIP3 H226301 9.965 1.524 10.773 -1.2140 2.2874 -2.3573 23243TIP3 OH226302 6.360 8.789 13.172 -0.2839 0.1834 -0.2483 23243TIP3 H126303 6.377 8.832 13.256 -1.1344 1.0692 -0.5220 23243TIP3 H226304 6.307 8.712 13.195 0.5641 -0.3022 0.1473 23244TIP3 OH226305 11.298 8.384 11.256 0.2205 -0.6743 -0.0121 23244TIP3 H126306 11.254 8.426 11.330 -0.2293 0.3007 -0.8082 23244TIP3 H226307 11.245 8.307 11.236 -0.5239 -0.1093 -0.2700 23245TIP3 OH226308 6.147 3.445 12.343 -0.4712 -0.3991 -0.6351 23245TIP3 H126309 6.073 3.389 12.320 -1.6643 1.2020 -0.8869 23245TIP3 H226310 6.154 3.437 12.438 -1.1700 -0.3377 -0.5750 23246TIP3 OH226311 6.043 11.064 9.519 0.1221 -0.4353 -0.7581 23246TIP3 H126312 6.058 11.156 9.537 0.0201 -0.2226 -1.6785 23246TIP3 H226313 5.959 11.044 9.560 1.6231 -0.9842 2.2690 23247TIP3 OH226314 8.171 11.147 9.248 0.4203 0.2906 -0.1645 23247TIP3 H126315 8.242 11.194 9.205 1.4403 -2.1431 -1.2971 23247TIP3 H226316 8.214 11.090 9.311 -0.4499 -1.4187 -1.0465 23248TIP3 OH226317 3.401 4.088 4.576 -0.0591 -0.1844 0.1382 23248TIP3 H126318 3.367 4.071 4.488 0.2008 -1.3546 0.2555 23248TIP3 H226319 3.342 4.041 4.634 -0.0408 0.3249 0.5785 23249TIP3 OH226320 9.943 2.223 2.810 -0.7627 -0.0458 -0.1839 23249TIP3 H126321 9.873 2.277 2.774 0.8596 3.3734 1.3491 23249TIP3 H226322 9.920 2.215 2.903 0.4442 0.4770 0.1733 23250TIP3 OH226323 0.748 0.937 11.716 -0.2128 -0.2766 -0.0933 23250TIP3 H126324 0.767 0.849 11.683 0.3602 0.2378 -1.1645 23250TIP3 H226325 0.674 0.924 11.776 -0.6698 -1.3718 -0.8600 23251TIP3 OH226326 10.656 6.570 3.071 -0.1032 0.0053 0.2985 23251TIP3 H126327 10.637 6.605 2.984 -0.9562 -0.9729 0.0668 23251TIP3 H226328 10.751 6.563 3.075 0.0084 1.1200 -0.1150 23252TIP3 OH226329 6.462 11.533 11.398 0.0416 -0.3809 -0.2663 23252TIP3 H126330 6.451 11.441 11.375 1.1142 -0.1763 -1.7073 23252TIP3 H226331 6.429 11.581 11.322 0.0292 0.4155 0.2286 23253TIP3 OH226332 5.142 11.262 12.644 -0.7468 0.1941 -0.2264 23253TIP3 H126333 5.123 11.343 12.596 0.9656 -0.2064 -1.7106 23253TIP3 H226334 5.213 11.221 12.594 -1.7026 -2.3452 0.3422 23254TIP3 OH226335 3.477 5.875 1.270 -0.2189 0.4167 -0.1567 23254TIP3 H126336 3.540 5.944 1.289 0.9683 -0.7380 0.1744 23254TIP3 H226337 3.490 5.855 1.177 0.3915 -0.2839 0.0709 23255TIP3 OH226338 7.011 9.841 13.437 0.1378 0.4867 -0.3223 23255TIP3 H126339 6.956 9.909 13.400 -0.4315 -0.1306 -0.6260 23255TIP3 H226340 7.090 9.841 13.382 0.3162 1.1563 -0.0786 23256TIP3 OH226341 9.434 6.732 12.304 -0.4137 0.1764 -0.4186 23256TIP3 H126342 9.411 6.821 12.277 -1.1569 -0.0066 -0.4121 23256TIP3 H226343 9.376 6.676 12.252 -0.1196 -0.2955 -0.2440 23257TIP3 OH226344 1.665 5.631 10.282 -0.5645 0.0526 -0.8145 23257TIP3 H126345 1.584 5.618 10.232 0.0450 -1.1366 -1.5338 23257TIP3 H226346 1.713 5.548 10.273 -0.4972 -0.3151 1.9260 23258TIP3 OH226347 0.087 3.879 13.474 -0.1051 0.3175 -0.2477 23258TIP3 H126348 0.015 3.818 13.460 -0.7455 1.2621 -1.2239 23258TIP3 H226349 0.152 3.855 13.409 0.1592 -0.0733 0.1556 23259TIP3 OH226350 5.148 6.552 2.751 -0.4876 0.0343 0.3589 23259TIP3 H126351 5.061 6.588 2.735 -0.2246 -0.0730 -1.5884 23259TIP3 H226352 5.141 6.509 2.836 -1.9318 1.1881 0.8746 23260TIP3 OH226353 10.525 5.596 9.716 0.3030 -0.1779 -0.0993 23260TIP3 H126354 10.510 5.502 9.722 0.0415 -0.2127 -1.0563 23260TIP3 H226355 10.485 5.633 9.795 -1.7800 -0.6190 -0.8811 23261TIP3 OH226356 1.714 6.853 10.977 0.5100 0.3689 0.1226 23261TIP3 H126357 1.801 6.815 10.989 0.4973 0.7587 1.6359 23261TIP3 H226358 1.654 6.779 10.987 0.5961 0.3657 0.6074 23262TIP3 OH226359 8.593 2.650 2.742 0.5326 0.0083 0.1908 23262TIP3 H126360 8.640 2.708 2.802 -1.0310 0.3815 1.1276 23262TIP3 H226361 8.503 2.683 2.743 -0.1541 -1.7666 -0.1186 23263TIP3 OH226362 9.965 1.178 10.936 -0.0692 -0.2839 -0.0699 23263TIP3 H126363 9.895 1.130 10.892 1.7982 -3.3955 0.0859 23263TIP3 H226364 10.046 1.142 10.900 1.5114 1.2598 1.6819 23264TIP3 OH226365 5.746 7.888 8.949 0.0602 0.5931 -0.3470 23264TIP3 H126366 5.708 7.829 9.014 0.3801 0.9272 0.1539 23264TIP3 H226367 5.689 7.879 8.872 -1.3361 1.4484 0.5380 23265TIP3 OH226368 4.009 6.208 0.427 0.7454 -0.5434 -0.1317 23265TIP3 H126369 3.928 6.239 0.467 -0.5296 -0.0398 -2.8302 23265TIP3 H226370 3.988 6.120 0.395 1.7462 -0.9864 0.3965 23266TIP3 OH226371 2.127 8.090 1.592 0.5306 0.2899 0.1840 23266TIP3 H126372 2.083 8.103 1.676 1.2265 -1.1868 0.8133 23266TIP3 H226373 2.200 8.153 1.593 0.3567 0.4865 0.5596 23267TIP3 OH226374 7.550 3.988 10.560 -0.0529 0.6154 0.0570 23267TIP3 H126375 7.523 4.037 10.482 0.3360 1.3205 0.3571 23267TIP3 H226376 7.487 4.014 10.627 -0.9564 -0.6943 -0.2394 23268TIP3 OH226377 7.010 5.274 3.743 0.1062 0.2411 -1.0141 23268TIP3 H126378 6.959 5.215 3.686 2.0092 -2.4340 -0.1762 23268TIP3 H226379 7.089 5.292 3.692 -0.1705 1.5963 -0.9818 23269TIP3 OH226380 1.918 5.195 1.750 0.3718 -0.1957 0.2770 23269TIP3 H126381 1.912 5.237 1.665 0.0050 0.5948 0.6844 23269TIP3 H226382 1.849 5.129 1.750 0.5780 -0.4145 -0.1498 23270TIP3 OH226383 1.590 11.330 8.778 -0.2403 0.0538 -0.2322 23270TIP3 H126384 1.522 11.396 8.779 0.8483 1.2010 0.3550 23270TIP3 H226385 1.543 11.247 8.789 -1.4920 0.8451 0.6015 23271TIP3 OH226386 9.554 7.720 9.184 0.8360 -0.3325 0.0737 23271TIP3 H126387 9.628 7.671 9.149 -0.0017 -1.6502 0.0971 23271TIP3 H226388 9.584 7.811 9.185 2.3578 -0.8065 -0.1400 23272TIP3 OH226389 10.389 9.663 11.609 -0.1614 0.1734 0.2263 23272TIP3 H126390 10.448 9.735 11.633 0.0164 0.2834 -0.5273 23272TIP3 H226391 10.304 9.706 11.594 -0.6013 -0.0568 1.8759 23273TIP3 OH226392 11.141 5.152 10.685 -0.0002 -0.1333 0.1421 23273TIP3 H126393 11.167 5.244 10.688 -1.1195 0.1824 0.7488 23273TIP3 H226394 11.221 5.105 10.659 0.9472 0.8747 1.1073 23274TIP3 OH226395 5.057 0.956 12.459 0.4231 -0.4267 -0.0967 23274TIP3 H126396 4.978 0.908 12.435 -0.0235 -0.6254 1.5846 23274TIP3 H226397 5.033 1.048 12.447 0.7471 -0.5302 -1.7970 23275TIP3 OH226398 11.056 5.093 9.372 0.0970 -0.8225 0.3199 23275TIP3 H126399 11.096 5.174 9.342 0.6743 -1.7838 -1.6212 23275TIP3 H226400 11.093 5.079 9.460 -2.3020 2.4903 2.0830 23276TIP3 OH226401 11.600 2.944 0.478 -0.3542 0.5912 0.0427 23276TIP3 H126402 11.551 2.892 0.541 0.0600 -2.2616 -1.7941 23276TIP3 H226403 11.685 2.959 0.520 -0.1466 -1.1184 0.3118 23277TIP3 OH226404 7.000 8.496 12.093 0.1411 0.1301 0.2266 23277TIP3 H126405 7.020 8.510 12.001 -1.3316 0.6087 -0.0610 23277TIP3 H226406 6.904 8.498 12.096 0.1320 -1.1453 1.5759 23278TIP3 OH226407 0.917 11.213 11.124 -0.2654 0.0905 -0.1943 23278TIP3 H126408 0.835 11.180 11.161 0.3862 -0.8744 0.4168 23278TIP3 H226409 0.964 11.250 11.198 0.5158 -0.7536 -0.2568 23279TIP3 OH226410 6.313 6.592 12.308 -0.1260 -0.2566 0.2902 23279TIP3 H126411 6.293 6.503 12.279 -0.7032 0.2991 -1.1137 23279TIP3 H226412 6.258 6.648 12.254 -0.2195 0.9420 1.5625 23280TIP3 OH226413 7.548 10.074 0.475 -0.3465 0.1001 0.1871 23280TIP3 H126414 7.470 10.053 0.527 -0.2193 -0.2755 0.2294 23280TIP3 H226415 7.621 10.057 0.535 -0.2905 2.9569 1.0463 23281TIP3 OH226416 7.760 10.587 13.339 -0.3311 0.2876 0.4422 23281TIP3 H126417 7.668 10.607 13.354 -0.5921 -1.0393 0.7567 23281TIP3 H226418 7.764 10.557 13.248 -0.4602 -0.8544 0.7897 23282TIP3 OH226419 9.815 1.357 2.547 0.0777 -0.0629 0.8503 23282TIP3 H126420 9.877 1.408 2.494 2.2540 -2.3600 1.0164 23282TIP3 H226421 9.845 1.369 2.637 -0.6824 -0.0164 1.1075 23283TIP3 OH226422 10.284 7.754 10.388 -0.0584 0.8036 -0.0389 23283TIP3 H126423 10.256 7.721 10.303 1.2732 1.2650 -0.6928 23283TIP3 H226424 10.203 7.786 10.429 -0.7161 0.6214 -1.1424 23284TIP3 OH226425 7.660 7.001 13.384 -0.1347 -0.9411 -0.4026 23284TIP3 H126426 7.589 6.962 13.333 -2.1561 -1.1356 2.3271 23284TIP3 H226427 7.618 7.031 13.465 3.1718 -2.6399 2.1753 23285TIP3 OH226428 2.642 10.781 3.164 -0.2291 0.4176 0.4794 23285TIP3 H126429 2.597 10.724 3.101 1.5433 0.3544 -0.8179 23285TIP3 H226430 2.633 10.869 3.128 -0.6184 0.6001 1.0219 23286TIP3 OH226431 7.605 4.690 9.314 0.3174 -0.1893 -0.3279 23286TIP3 H126432 7.560 4.652 9.390 1.1843 0.9211 0.7985 23286TIP3 H226433 7.622 4.781 9.340 0.9826 0.1081 -1.7194 23287TIP3 OH226434 7.471 5.007 0.080 0.7713 -0.1239 -0.2026 23287TIP3 H126435 7.555 4.968 0.103 0.7136 0.3226 0.8343 23287TIP3 H226436 7.421 5.006 0.162 0.6667 1.8460 -0.1962 23288TIP3 OH226437 6.229 7.540 11.678 0.0124 -0.2439 -0.4883 23288TIP3 H126438 6.199 7.508 11.593 0.6080 1.9242 -1.5821 23288TIP3 H226439 6.152 7.582 11.717 0.2963 0.7843 -1.0058 23289TIP3 OH226440 9.999 6.678 10.455 -0.0473 -0.9265 -0.0279 23289TIP3 H126441 9.911 6.640 10.445 0.0853 -1.0972 -0.5646 23289TIP3 H226442 10.020 6.664 10.548 -1.8868 1.9300 0.9480 23290TIP3 OH226443 4.292 0.417 1.534 -0.2476 -0.6698 -0.2237 23290TIP3 H126444 4.345 0.482 1.581 0.7876 -1.4500 -0.2844 23290TIP3 H226445 4.225 0.390 1.597 -0.4491 0.1640 -0.0704 23291TIP3 OH226446 9.260 1.344 2.668 -0.3903 -0.1529 -0.1391 23291TIP3 H126447 9.254 1.439 2.655 1.3734 -0.0833 -0.7002 23291TIP3 H226448 9.339 1.318 2.621 0.5395 -1.5198 2.0244 23292TIP3 OH226449 3.757 10.427 13.046 -0.3161 0.2739 -0.2859 23292TIP3 H126450 3.693 10.403 12.979 0.5488 -0.2555 -0.9643 23292TIP3 H226451 3.706 10.460 13.119 -1.6428 -3.1112 0.5264 23293TIP3 OH226452 0.144 9.191 10.687 -0.5258 -0.2008 -0.1182 23293TIP3 H126453 0.075 9.233 10.635 -0.3446 0.0029 -0.1944 23293TIP3 H226454 0.209 9.260 10.700 -0.4622 -0.3184 0.1819 23294TIP3 OH226455 7.540 10.709 1.235 0.2418 -0.1646 0.1186 23294TIP3 H126456 7.497 10.793 1.219 -1.2948 -1.1676 -1.4476 23294TIP3 H226457 7.538 10.698 1.330 -0.6422 1.0048 0.2519 23295TIP3 OH226458 6.283 11.270 13.030 -0.2587 -0.3698 -0.2158 23295TIP3 H126459 6.193 11.303 13.023 -0.5304 -0.9465 0.3911 23295TIP3 H226460 6.294 11.253 13.124 0.9494 0.9562 -0.0816 23296TIP3 OH226461 9.363 1.862 2.261 0.2796 0.5107 -0.0594 23296TIP3 H126462 9.323 1.775 2.252 0.9821 -0.1766 2.4849 23296TIP3 H226463 9.290 1.919 2.285 0.2871 -0.1171 1.5797 23297TIP3 OH226464 1.781 10.351 13.389 0.2701 0.4826 0.0538 23297TIP3 H126465 1.730 10.430 13.376 -0.2957 -0.0934 -1.3608 23297TIP3 H226466 1.748 10.314 13.471 -0.8026 0.6953 -0.2761 23298TIP3 OH226467 11.491 6.221 3.101 -0.0534 -0.6278 0.5667 23298TIP3 H126468 11.498 6.302 3.152 -1.3609 -0.3209 0.2926 23298TIP3 H226469 11.553 6.232 3.029 -1.2005 0.7208 -0.2341 23299TIP3 OH226470 4.019 4.217 13.061 0.0376 0.1337 -0.1981 23299TIP3 H126471 4.089 4.225 12.996 -0.0026 -0.8479 -0.3733 23299TIP3 H226472 3.939 4.208 13.010 -0.2306 1.2863 0.0061 23300TIP3 OH226473 8.106 4.787 0.992 -0.1141 0.2288 -0.2720 23300TIP3 H126474 8.037 4.836 1.037 1.8232 2.2595 0.6939 23300TIP3 H226475 8.083 4.792 0.899 -1.2799 0.8215 0.0315 23301TIP3 OH226476 5.010 8.721 0.598 -0.2432 -0.0038 0.0891 23301TIP3 H126477 4.998 8.655 0.530 -0.3074 1.0167 -0.9252 23301TIP3 H226478 5.067 8.679 0.663 -1.0029 -1.3538 -0.0695 23302TIP3 OH226479 9.176 7.572 1.775 0.4400 0.6618 -0.9440 23302TIP3 H126480 9.114 7.594 1.844 0.8671 0.5607 -0.5197 23302TIP3 H226481 9.132 7.596 1.694 0.1190 1.2181 -0.6080 23303TIP3 OH226482 2.034 11.156 3.566 0.0867 -0.3671 -0.1431 23303TIP3 H126483 2.049 11.061 3.562 -0.7690 -0.4899 -0.7027 23303TIP3 H226484 1.948 11.168 3.526 0.7155 0.7761 -1.2083 23304TIP3 OH226485 8.942 10.805 12.676 0.3557 -0.1696 -0.0949 23304TIP3 H126486 9.038 10.806 12.669 0.5544 -2.7111 1.0959 23304TIP3 H226487 8.925 10.781 12.767 -1.2156 -4.6445 -1.3338 23305TIP3 OH226488 3.209 2.687 12.890 0.9438 0.9091 -0.5139 23305TIP3 H126489 3.158 2.606 12.892 2.4426 -0.1256 2.7304 23305TIP3 H226490 3.296 2.660 12.859 1.6621 1.0241 1.2516 23306TIP3 OH226491 7.550 4.474 2.274 -0.3865 0.0719 0.4681 23306TIP3 H126492 7.562 4.527 2.196 1.1590 0.3832 0.8876 23306TIP3 H226493 7.525 4.536 2.342 0.6656 0.1813 0.7753 23307TIP3 OH226494 4.555 10.610 1.273 0.1973 -0.1112 0.0121 23307TIP3 H126495 4.600 10.553 1.335 0.1520 -1.0373 -0.7805 23307TIP3 H226496 4.467 10.574 1.267 -0.3759 1.0831 0.7860 23308TIP3 OH226497 10.880 8.547 3.239 -0.0751 -0.5428 0.0056 23308TIP3 H126498 10.847 8.610 3.303 0.1356 -0.5129 0.0837 23308TIP3 H226499 10.888 8.596 3.158 -1.5063 -0.8666 -0.3592 23309TIP3 OH226500 7.428 8.700 12.999 -0.9880 0.3328 -0.2689 23309TIP3 H126501 7.475 8.776 12.964 -1.5322 2.3998 3.0177 23309TIP3 H226502 7.496 8.633 13.007 0.1126 1.3095 -0.9583 23310TIP3 OH226503 8.455 1.288 0.393 -0.0224 -0.1941 0.2104 23310TIP3 H126504 8.428 1.300 0.484 -0.3485 1.5178 -0.0750 23310TIP3 H226505 8.546 1.318 0.392 -0.7684 2.2889 -0.4727 23311TIP3 OH226506 11.109 6.515 1.884 -0.0658 0.2084 -0.2779 23311TIP3 H126507 11.025 6.550 1.914 -1.0544 -0.7080 -1.8480 23311TIP3 H226508 11.143 6.468 1.960 -1.7553 -0.7718 -0.0860 23312TIP3 OH226509 4.409 5.765 2.196 -0.0861 -0.7974 1.1579 23312TIP3 H126510 4.458 5.823 2.138 -2.9040 1.0662 0.4707 23312TIP3 H226511 4.448 5.779 2.282 0.7009 0.4964 0.6207 23313TIP3 OH226512 3.680 9.001 1.934 -0.0741 0.0434 -0.5076 23313TIP3 H126513 3.635 9.078 1.966 -1.1662 0.3137 -2.5283 23313TIP3 H226514 3.762 8.998 1.984 -0.9123 1.3210 1.0268 23314TIP3 OH226515 6.166 6.946 9.991 0.0534 0.1530 0.1559 23314TIP3 H126516 6.079 6.945 10.031 -0.0164 -1.7499 0.0726 23314TIP3 H226517 6.153 6.912 9.903 1.1459 -2.7553 0.9767 23315TIP3 OH226518 7.959 6.178 12.472 -0.0105 0.2113 0.1988 23315TIP3 H126519 7.926 6.105 12.420 -1.9134 0.2097 1.3184 23315TIP3 H226520 7.953 6.254 12.413 -0.8504 -0.0231 -0.0308 23316TIP3 OH226521 9.298 6.571 3.836 -0.5204 -0.1624 0.4106 23316TIP3 H126522 9.232 6.547 3.901 -0.9625 -0.3612 -0.1074 23316TIP3 H226523 9.300 6.497 3.776 0.4381 -0.3269 0.6169 23317TIP3 OH226524 5.938 6.339 2.099 -0.5038 0.1221 -0.1985 23317TIP3 H126525 5.909 6.428 2.081 -1.4901 -0.4711 -1.7440 23317TIP3 H226526 6.012 6.325 2.040 -0.5248 -0.1713 -0.1590 23318TIP3 OH226527 8.674 1.529 1.882 0.0914 0.0802 -0.0376 23318TIP3 H126528 8.605 1.466 1.905 -1.4403 1.4855 -0.5898 23318TIP3 H226529 8.748 1.505 1.937 -1.2107 -0.8059 1.3873 23319TIP3 OH226530 10.041 9.657 0.438 -0.1448 0.1107 -0.2372 23319TIP3 H126531 10.073 9.656 0.347 1.3384 0.4442 0.2539 23319TIP3 H226532 10.044 9.566 0.465 0.0710 0.0982 -0.3032 23320TIP3 OH226533 6.171 9.376 10.592 0.2548 0.1264 -0.2757 23320TIP3 H126534 6.112 9.404 10.522 -0.4070 0.0513 0.2374 23320TIP3 H226535 6.257 9.373 10.551 0.0341 1.0257 -0.8390 23321TIP3 OH226536 4.343 5.719 3.222 0.7103 -0.1318 -0.0973 23321TIP3 H126537 4.275 5.723 3.290 0.1886 -0.2201 -0.6067 23321TIP3 H226538 4.308 5.659 3.157 1.8248 -1.1706 0.2203 23322TIP3 OH226539 7.567 6.157 13.330 0.4560 0.4593 -0.0473 23322TIP3 H126540 7.510 6.097 13.378 0.8235 -0.3257 -0.5694 23322TIP3 H226541 7.510 6.195 13.263 0.2145 0.7215 0.3037 23323TIP3 OH226542 2.769 1.121 4.276 -0.1572 -0.4612 0.2798 23323TIP3 H126543 2.844 1.146 4.222 -1.0552 -0.4784 -1.0450 23323TIP3 H226544 2.751 1.198 4.330 0.5570 -0.3088 0.3057 23324TIP3 OH226545 9.074 5.334 1.113 -0.2879 0.0025 0.3729 23324TIP3 H126546 8.988 5.366 1.086 -0.6214 -1.3683 -0.2831 23324TIP3 H226547 9.104 5.282 1.038 -0.7120 -2.9557 2.1311 23325TIP3 OH226548 3.915 10.851 1.953 -0.7655 0.3639 0.1377 23325TIP3 H126549 3.896 10.896 2.036 2.0453 2.4588 -0.1948 23325TIP3 H226550 3.846 10.880 1.894 -1.8704 0.1544 1.2695 23326TIP3 OH226551 0.530 5.169 11.473 -0.2207 -0.3576 0.3068 23326TIP3 H126552 0.442 5.163 11.509 -0.0445 -1.9570 0.5403 23326TIP3 H226553 0.518 5.164 11.378 -0.3039 -2.2106 0.3861 23327TIP3 OH226554 0.211 7.378 13.127 -0.5755 -0.0680 -0.0952 23327TIP3 H126555 0.147 7.307 13.131 -1.4748 0.7477 0.3195 23327TIP3 H226556 0.193 7.432 13.204 1.7850 -0.7602 1.0482 23328TIP3 OH226557 2.863 8.935 3.852 -0.5160 -0.0807 -0.0322 23328TIP3 H126558 2.942 8.940 3.798 -0.6520 -2.0571 -0.5224 23328TIP3 H226559 2.808 9.007 3.821 -0.4667 -0.9477 -2.3835 23329TIP3 OH226560 1.947 0.424 2.018 0.0861 -0.4109 0.1010 23329TIP3 H126561 1.881 0.366 1.980 0.6242 -0.0307 -1.4621 23329TIP3 H226562 2.025 0.410 1.965 0.4628 1.1607 0.1870 23330TIP3 OH226563 11.549 4.732 1.074 0.4373 -0.3224 0.3145 23330TIP3 H126564 11.516 4.821 1.077 -0.2077 -0.5030 -0.7512 23330TIP3 H226565 11.523 4.699 0.987 2.0871 -1.0039 0.0288 23331TIP3 OH226566 7.940 9.734 12.257 0.0091 0.1710 -0.2665 23331TIP3 H126567 7.979 9.674 12.320 2.9664 2.8975 0.7566 23331TIP3 H226568 7.993 9.724 12.178 -2.2658 -1.5682 -1.7384 23332TIP3 OH226569 10.161 8.877 0.557 -0.2895 0.1964 0.0573 23332TIP3 H126570 10.128 8.905 0.642 1.6090 -1.2418 1.3625 23332TIP3 H226571 10.180 8.784 0.568 0.9729 0.2172 -1.6021 23333TIP3 OH226572 9.939 9.217 1.962 0.0403 -0.1280 0.0725 23333TIP3 H126573 9.946 9.248 2.052 0.4116 -0.6100 0.2140 23333TIP3 H226574 9.858 9.256 1.929 1.1090 2.0526 -0.1676 23334TIP3 OH226575 4.166 10.943 9.114 0.2459 0.1597 -0.1096 23334TIP3 H126576 4.193 10.954 9.205 -1.9848 1.3457 0.4963 23334TIP3 H226577 4.087 10.888 9.119 0.2549 0.0001 -1.3521 23335TIP3 OH226578 7.383 5.622 10.698 -0.0724 0.0606 0.6924 23335TIP3 H126579 7.389 5.543 10.644 -0.9706 0.5049 -0.0971 23335TIP3 H226580 7.457 5.616 10.758 -0.1309 -1.3823 0.6534 23336TIP3 OH226581 1.767 4.198 2.547 0.0165 -0.2090 -0.1407 23336TIP3 H126582 1.765 4.195 2.452 -0.5705 -1.3225 -0.1133 23336TIP3 H226583 1.860 4.193 2.570 0.1071 -1.3375 -0.6480 23337TIP3 OH226584 6.216 10.681 10.842 0.6380 0.2207 0.0741 23337TIP3 H126585 6.252 10.682 10.754 -0.2739 -2.2545 -0.4091 23337TIP3 H226586 6.122 10.697 10.830 0.5957 0.4526 0.6724 23338TIP3 OH226587 8.207 6.848 11.860 -0.2972 0.2404 0.2280 23338TIP3 H126588 8.122 6.803 11.857 -0.8660 1.3234 -0.8186 23338TIP3 H226589 8.205 6.895 11.943 -0.9301 0.6127 0.0136 23339TIP3 OH226590 9.792 0.596 1.970 0.2918 0.1624 -0.1259 23339TIP3 H126591 9.720 0.553 2.016 -1.0903 1.0332 -1.3559 23339TIP3 H226592 9.827 0.659 2.033 0.1796 -0.4720 0.5858 23340TIP3 OH226593 2.335 3.020 10.955 -0.5697 0.0233 -0.1667 23340TIP3 H126594 2.275 2.950 10.978 0.4920 -0.8038 0.1731 23340TIP3 H226595 2.298 3.058 10.875 -0.0422 -2.3559 -1.6333 23341TIP3 OH226596 0.723 4.236 10.035 -0.2419 -0.3289 -0.1830 23341TIP3 H126597 0.725 4.180 10.113 1.6290 0.4749 0.4092 23341TIP3 H226598 0.636 4.222 9.998 -2.1634 0.9807 3.3402 23342TIP3 OH226599 3.764 10.229 3.183 -0.0694 0.3385 0.4630 23342TIP3 H126600 3.841 10.280 3.156 -0.4749 0.4059 -0.6362 23342TIP3 H226601 3.739 10.267 3.267 -0.3081 1.9441 -0.2846 23343TIP3 OH226602 6.559 4.756 3.661 0.1208 -0.5938 0.1621 23343TIP3 H126603 6.485 4.704 3.691 0.5941 -1.2210 0.2626 23343TIP3 H226604 6.595 4.707 3.587 0.8720 -0.6642 0.5650 23344TIP3 OH226605 9.999 4.992 11.496 0.8402 0.4690 -0.4683 23344TIP3 H126606 9.938 4.941 11.549 -1.2522 -0.1009 -3.1775 23344TIP3 H226607 9.949 5.070 11.472 1.5409 0.5073 -1.8725 23345TIP3 OH226608 11.120 1.967 8.665 -0.5946 0.1325 -0.0226 23345TIP3 H126609 11.170 1.929 8.737 -0.3016 -0.0330 -0.3102 23345TIP3 H226610 11.071 1.893 8.629 -0.2266 0.0750 -0.4156 23346TIP3 OH226611 1.817 7.796 1.615 -0.3029 0.1842 -0.1125 23346TIP3 H126612 1.879 7.781 1.687 -2.6993 -1.2656 1.7921 23346TIP3 H226613 1.873 7.818 1.541 2.4242 0.0307 1.7215 23347TIP3 OH226614 10.596 7.335 2.899 0.1221 0.0486 0.2200 23347TIP3 H126615 10.569 7.243 2.892 -0.5015 0.2587 -0.2875 23347TIP3 H226616 10.673 7.342 2.843 -0.4938 0.0746 -0.6392 23348TIP3 OH226617 5.403 2.063 0.844 -0.1588 -0.6504 -0.8383 23348TIP3 H126618 5.333 2.128 0.834 -1.0092 -1.6288 -1.4932 23348TIP3 H226619 5.372 2.004 0.912 0.0551 -1.0632 -1.0930 23349TIP3 OH226620 10.136 6.641 10.695 -0.2102 -0.0500 0.0857 23349TIP3 H126621 10.209 6.612 10.641 0.5862 1.0884 0.5162 23349TIP3 H226622 10.154 6.733 10.713 -0.3940 -0.3896 2.3419 23350TIP3 OH226623 4.281 8.835 1.913 -0.5523 -0.0988 0.5033 23350TIP3 H126624 4.353 8.823 1.976 0.1514 0.6945 -0.1244 23350TIP3 H226625 4.270 8.748 1.874 0.1553 -0.2095 0.5236 23351TIP3 OH226626 0.725 0.474 8.508 0.3973 -0.1267 0.0953 23351TIP3 H126627 0.675 0.451 8.586 -0.7904 -0.0236 -0.6094 23351TIP3 H226628 0.665 0.526 8.455 1.8457 1.5912 0.0260 23352TIP3 OH226629 9.270 11.001 0.164 0.0654 0.5000 -0.5022 23352TIP3 H126630 9.255 11.078 0.110 1.4649 0.8988 -0.3731 23352TIP3 H226631 9.314 11.035 0.242 -0.5189 -0.2663 0.1694 23353TIP3 OH226632 2.921 7.649 4.847 -0.3341 -0.1418 0.1414 23353TIP3 H126633 2.908 7.556 4.829 -0.8422 0.0309 -0.4023 23353TIP3 H226634 2.895 7.661 4.938 -1.5289 -0.2884 -0.1732 23354TIP3 OH226635 6.838 5.962 0.356 -0.3814 -0.0636 -0.0875 23354TIP3 H126636 6.796 6.048 0.361 0.5117 0.3179 1.3707 23354TIP3 H226637 6.834 5.929 0.445 1.1141 -0.6478 -0.2258 23355TIP3 OH226638 7.875 6.843 0.523 0.1060 0.3453 -0.3835 23355TIP3 H126639 7.793 6.808 0.489 0.1239 1.4174 -1.6105 23355TIP3 H226640 7.933 6.848 0.446 0.9869 0.5353 0.2725 23356TIP3 OH226641 4.517 8.925 10.076 -0.6771 0.1888 -0.3683 23356TIP3 H126642 4.524 8.933 9.980 1.7169 0.7305 -0.2244 23356TIP3 H226643 4.481 9.008 10.105 0.3722 0.7779 -0.6963 23357TIP3 OH226644 7.067 5.349 2.002 -0.3108 -0.1900 -0.1684 23357TIP3 H126645 7.156 5.315 2.012 -0.4459 -0.7314 -0.7180 23357TIP3 H226646 7.067 5.432 2.049 0.0522 -0.9216 1.1855 23358TIP3 OH226647 5.273 0.251 2.869 -0.2925 -0.1099 0.4959 23358TIP3 H126648 5.209 0.320 2.851 -0.5021 -0.0963 1.2701 23358TIP3 H226649 5.255 0.185 2.802 -1.0272 -0.0424 0.6133 23359TIP3 OH226650 8.368 8.666 4.254 1.0683 0.0583 0.2998 23359TIP3 H126651 8.362 8.648 4.347 0.6459 0.9911 0.4639 23359TIP3 H226652 8.302 8.734 4.238 1.8864 0.7037 -0.4641 23360TIP3 OH226653 9.939 9.048 10.368 -0.5244 -0.4660 0.2233 23360TIP3 H126654 9.936 8.967 10.419 1.0423 0.2527 1.5354 23360TIP3 H226655 9.972 9.114 10.429 0.7140 0.6108 -1.5117 23361TIP3 OH226656 6.249 2.423 12.585 0.3763 0.4103 0.0618 23361TIP3 H126657 6.157 2.449 12.592 0.9701 2.3161 1.6787 23361TIP3 H226658 6.288 2.487 12.525 1.0003 0.7061 0.7735 23362TIP3 OH226659 2.899 3.703 12.678 0.3327 0.0015 -0.7046 23362TIP3 H126660 2.823 3.653 12.708 -0.2271 0.6728 -0.9791 23362TIP3 H226661 2.973 3.660 12.720 -0.2256 -0.4772 -0.1795 23363TIP3 OH226662 9.698 7.397 4.089 0.2143 0.9917 0.9918 23363TIP3 H126663 9.786 7.426 4.114 1.4576 -2.7093 1.4906 23363TIP3 H226664 9.713 7.326 4.027 -2.4262 0.0373 1.3246 23364TIP3 OH226665 2.239 10.663 9.913 -0.0199 0.0808 0.0115 23364TIP3 H126666 2.272 10.733 9.856 -0.4457 0.0849 -0.2354 23364TIP3 H226667 2.217 10.592 9.853 -0.5971 0.1340 0.1530 23365TIP3 OH226668 8.273 0.051 10.473 -0.0201 0.1314 0.1007 23365TIP3 H126669 8.207 0.010 10.416 0.3804 0.9926 -1.0269 23365TIP3 H226670 8.227 0.064 10.556 -0.7441 -0.8175 -0.1305 23366TIP3 OH226671 1.453 5.427 8.359 -0.6704 0.0095 -0.0645 23366TIP3 H126672 1.544 5.425 8.330 -0.8075 -1.2650 -0.5146 23366TIP3 H226673 1.457 5.433 8.454 -0.2008 4.3426 -0.1728 23367TIP3 OH226674 0.379 1.129 0.986 0.1245 -0.0711 -0.3367 23367TIP3 H126675 0.342 1.101 1.070 1.9990 0.4865 0.7434 23367TIP3 H226676 0.356 1.222 0.979 0.6026 0.0737 -0.0523 23368TIP3 OH226677 5.045 11.247 8.859 -0.5411 -0.3231 -0.2028 23368TIP3 H126678 5.013 11.157 8.847 1.2543 -1.3971 2.1921 23368TIP3 H226679 5.112 11.257 8.792 -0.9450 -0.6432 -0.6670 23369TIP3 OH226680 4.394 10.063 11.859 0.1521 0.6700 -0.1015 23369TIP3 H126681 4.378 10.094 11.770 -0.5714 0.6795 0.0233 23369TIP3 H226682 4.435 9.977 11.848 3.9019 2.3533 -0.4827 23370TIP3 OH226683 4.903 7.700 3.396 0.5739 -0.4256 0.1054 23370TIP3 H126684 4.890 7.735 3.484 0.6219 1.2047 -0.5084 23370TIP3 H226685 4.916 7.777 3.341 -1.9603 -1.1865 -1.7749 23371TIP3 OH226686 1.313 6.492 5.339 -0.1153 -0.7261 -0.1912 23371TIP3 H126687 1.228 6.464 5.372 0.3549 -1.9406 0.0538 23371TIP3 H226688 1.376 6.463 5.406 0.4901 0.2237 -0.3260 23372TIP3 OH226689 2.397 3.941 10.187 0.5912 0.8467 -0.1082 23372TIP3 H126690 2.487 3.931 10.219 0.6686 0.0234 -0.5546 23372TIP3 H226691 2.347 3.964 10.265 1.1257 0.9274 0.2211 23373TIP3 OH226692 6.051 8.644 11.931 0.0276 0.1069 -0.7714 23373TIP3 H126693 5.988 8.687 11.873 -1.1410 0.8240 0.9704 23373TIP3 H226694 6.127 8.703 11.932 -0.2323 0.4465 -1.0127 23374TIP3 OH226695 5.065 10.028 12.437 -0.8259 0.0915 -0.4580 23374TIP3 H126696 5.142 10.038 12.381 -0.7508 0.4789 -0.2913 23374TIP3 H226697 5.001 9.984 12.381 -0.9793 1.0592 -1.0842 23375TIP3 OH226698 7.108 4.512 0.922 0.4209 -0.4209 -0.0378 23375TIP3 H126699 7.185 4.518 0.978 0.7970 -0.6666 -0.5177 23375TIP3 H226700 7.066 4.429 0.947 -0.0743 0.0474 0.7013 23376TIP3 OH226701 11.167 4.680 9.494 -0.3874 -0.3927 -0.3907 23376TIP3 H126702 11.111 4.668 9.571 -2.1979 0.1910 -1.5541 23376TIP3 H226703 11.146 4.606 9.438 0.2906 -0.3469 -0.7161 23377TIP3 OH226704 7.947 8.922 4.465 -0.0788 -0.2417 0.1664 23377TIP3 H126705 7.993 8.881 4.538 -1.0614 -2.0011 -0.1565 23377TIP3 H226706 7.972 9.015 4.470 0.6006 -0.4898 2.1450 23378TIP3 OH226707 9.675 9.058 0.675 0.5854 -0.4739 -0.1719 23378TIP3 H126708 9.731 8.991 0.637 -1.3645 -2.7616 0.7140 23378TIP3 H226709 9.656 9.026 0.763 -0.9379 0.9282 0.0562 23379TIP3 OH226710 7.082 6.815 11.723 -0.0682 0.2954 0.2261 23379TIP3 H126711 7.127 6.896 11.748 0.9027 -0.6822 1.8640 23379TIP3 H226712 7.107 6.801 11.632 0.0704 1.6181 0.0391 23380TIP3 OH226713 9.154 7.541 3.279 0.3465 -0.0089 -0.2285 23380TIP3 H126714 9.188 7.456 3.254 0.7771 0.3617 -0.9566 23380TIP3 H226715 9.159 7.543 3.374 0.7344 -0.6339 -0.2344 23381TIP3 OH226716 11.506 3.056 11.665 0.6461 -0.7575 0.3616 23381TIP3 H126717 11.545 3.138 11.635 -0.3992 -0.5236 -0.4117 23381TIP3 H226718 11.469 3.077 11.751 0.7847 -0.5363 0.3676 23382TIP3 OH226719 8.993 6.083 1.195 -0.3512 -0.0394 -0.4255 23382TIP3 H126720 9.030 6.050 1.113 -0.5722 -0.1397 -0.4873 23382TIP3 H226721 9.069 6.106 1.248 -0.0917 -2.3784 0.3471 23383TIP3 OH226722 4.498 5.512 13.139 0.3607 -0.0293 -0.0033 23383TIP3 H126723 4.440 5.582 13.110 1.6893 1.1698 0.1199 23383TIP3 H226724 4.462 5.432 13.099 -1.0884 0.7241 -0.2795 23384TIP3 OH226725 8.167 3.547 9.799 -0.5462 0.0358 -0.0414 23384TIP3 H126726 8.095 3.608 9.810 -0.7671 -0.0937 -0.7301 23384TIP3 H226727 8.168 3.496 9.880 -0.1232 1.1822 0.6948 23385TIP3 OH226728 7.816 8.540 11.314 -0.2078 0.7501 0.1285 23385TIP3 H126729 7.898 8.541 11.264 -0.2528 1.0943 0.0609 23385TIP3 H226730 7.760 8.479 11.267 0.2935 -0.1177 0.6279 23386TIP3 OH226731 2.257 3.092 10.412 -0.4629 0.1790 0.3676 23386TIP3 H126732 2.204 3.090 10.331 1.1995 2.6463 -0.9193 23386TIP3 H226733 2.223 3.168 10.460 0.6805 0.6857 0.3949 23387TIP3 OH226734 8.794 11.344 9.370 0.6801 -0.1965 0.5405 23387TIP3 H126735 8.700 11.362 9.359 1.1087 2.1145 0.1533 23387TIP3 H226736 8.837 11.427 9.350 3.0870 -1.9611 -2.5015 23388TIP3 OH226737 6.311 3.763 0.775 1.0540 0.1049 0.8394 23388TIP3 H126738 6.391 3.734 0.819 1.7092 1.0138 0.2788 23388TIP3 H226739 6.303 3.705 0.699 1.6266 0.5183 0.4578 23389TIP3 OH226740 0.936 7.448 9.897 -0.2092 0.3551 -0.6432 23389TIP3 H126741 0.869 7.388 9.928 -0.3883 0.8620 -0.0317 23389TIP3 H226742 0.945 7.513 9.967 1.3184 -0.0124 -0.4573 23390TIP3 OH226743 4.183 10.208 0.120 -0.0171 0.4966 -0.0762 23390TIP3 H126744 4.128 10.162 0.183 0.8439 -0.9980 -0.3884 23390TIP3 H226745 4.273 10.195 0.152 0.4137 -0.0576 -1.4488 23391TIP3 OH226746 7.612 11.216 9.150 0.6625 -0.1443 -0.5607 23391TIP3 H126747 7.661 11.140 9.182 0.8236 -0.2659 -1.0850 23391TIP3 H226748 7.678 11.286 9.146 0.6720 -0.1610 -0.7304 23392TIP3 OH226749 0.071 4.867 11.214 0.0704 -0.3198 0.0555 23392TIP3 H126750 0.149 4.912 11.246 0.9255 -0.7811 -1.2677 23392TIP3 H226751 0.060 4.793 11.274 -0.6124 0.9052 1.4985 23393TIP3 OH226752 10.923 6.143 3.986 0.3069 0.0795 -0.3868 23393TIP3 H126753 10.875 6.171 4.064 0.3571 0.0270 -0.3364 23393TIP3 H226754 10.892 6.201 3.916 0.9005 0.7093 -0.1370 23394TIP3 OH226755 8.333 3.181 1.251 -0.4013 0.2138 -0.4769 23394TIP3 H126756 8.269 3.123 1.292 -0.1874 0.6865 0.5370 23394TIP3 H226757 8.374 3.228 1.324 1.0155 0.0073 -1.0977 23395TIP3 OH226758 8.979 6.113 0.279 0.0547 -0.1011 0.3733 23395TIP3 H126759 8.948 6.129 0.190 -0.5778 0.2147 0.6389 23395TIP3 H226760 9.054 6.172 0.290 -3.0507 4.1213 1.8125 23396TIP3 OH226761 8.763 9.127 11.150 -0.4155 -0.0715 -0.2693 23396TIP3 H126762 8.811 9.088 11.223 2.3240 0.9029 -1.3986 23396TIP3 H226763 8.788 9.074 11.074 -1.6955 0.0921 -0.8315 23397TIP3 OH226764 10.769 6.522 10.605 0.2938 -0.3069 0.0009 23397TIP3 H126765 10.795 6.582 10.675 -0.1840 -1.7622 1.5117 23397TIP3 H226766 10.806 6.438 10.631 -2.7122 -1.6623 0.3677 23398TIP3 OH226767 8.665 8.466 11.029 -0.3685 0.1531 -0.4371 23398TIP3 H126768 8.585 8.484 11.078 0.2519 1.8558 0.0224 23398TIP3 H226769 8.636 8.462 10.938 -0.9900 0.8300 -0.2822 23399TIP3 OH226770 2.720 7.430 11.766 -0.0068 0.0646 0.6076 23399TIP3 H126771 2.685 7.519 11.772 -1.5982 -0.4040 -0.9506 23399TIP3 H226772 2.673 7.382 11.834 1.9970 0.6737 2.5531 23400TIP3 OH226773 0.688 6.755 9.924 0.1945 -0.8342 -0.3692 23400TIP3 H126774 0.754 6.820 9.948 -0.2805 -0.3136 -0.4424 23400TIP3 H226775 0.615 6.772 9.983 0.0436 -1.2740 -0.4248 23401TIP3 OH226776 10.190 9.471 11.947 -0.3134 -0.5627 -0.0793 23401TIP3 H126777 10.251 9.535 11.983 0.3036 -0.5841 -1.0663 23401TIP3 H226778 10.205 9.473 11.853 -0.4937 -1.9374 -0.1563 23402TIP3 OH226779 0.187 6.611 0.099 0.2163 -0.3979 0.3872 23402TIP3 H126780 0.124 6.558 0.051 -0.1834 0.5653 -0.1776 23402TIP3 H226781 0.263 6.617 0.041 1.6843 -3.1752 1.8445 23403TIP3 OH226782 10.306 0.680 13.485 -0.4703 0.0545 -0.1929 23403TIP3 H126783 10.357 0.697 13.406 0.2472 -0.9704 0.0231 23403TIP3 H226784 10.365 0.705 13.557 -1.1311 1.0153 0.0277 23404TIP3 OH226785 9.438 10.073 10.121 -0.1231 0.1730 0.2600 23404TIP3 H126786 9.500 10.114 10.061 -0.1082 -0.6973 -0.3523 23404TIP3 H226787 9.486 10.065 10.204 1.1053 -1.6910 -0.5611 23405TIP3 OH226788 2.943 7.904 12.659 0.0372 -0.0348 0.2962 23405TIP3 H126789 3.002 7.842 12.702 0.3144 -1.1284 -1.5629 23405TIP3 H226790 2.855 7.878 12.689 0.2069 -0.8850 0.0909 23406TIP3 OH226791 10.419 7.524 9.985 -0.0994 0.4751 -0.0999 23406TIP3 H126792 10.367 7.490 9.912 -1.1957 -0.2717 1.0013 23406TIP3 H226793 10.464 7.447 10.021 0.1525 0.7784 0.2438 23407TIP3 OH226794 9.059 1.479 8.664 0.2061 -0.1403 -0.9838 23407TIP3 H126795 8.969 1.465 8.695 -0.0694 1.6899 -0.8327 23407TIP3 H226796 9.112 1.418 8.715 -0.6122 0.7624 1.0531 23408TIP3 OH226797 8.343 1.213 12.516 -0.0954 0.2025 -0.0058 23408TIP3 H126798 8.320 1.303 12.536 0.7518 0.1866 1.1667 23408TIP3 H226799 8.403 1.219 12.442 0.2463 0.6350 0.3031 23409TIP3 OH226800 0.234 4.274 9.631 0.2054 -0.3636 0.2152 23409TIP3 H126801 0.179 4.330 9.577 -0.9400 0.2009 1.8901 23409TIP3 H226802 0.315 4.324 9.642 -0.3629 0.4748 0.7285 23410TIP3 OH226803 0.461 0.237 12.247 0.2597 -0.1722 0.4388 23410TIP3 H126804 0.433 0.163 12.302 -0.7562 -0.5137 -0.5034 23410TIP3 H226805 0.391 0.246 12.183 1.6199 -0.0463 -1.0661 23411TIP3 OH226806 7.500 11.491 4.031 0.2119 0.1005 0.6444 23411TIP3 H126807 7.525 11.449 4.113 1.4605 -0.2219 0.1223 23411TIP3 H226808 7.414 11.454 4.010 1.4044 -2.5733 0.0206 23412TIP3 OH226809 3.038 1.915 12.141 -0.2090 -0.7100 -0.9479 23412TIP3 H126810 3.022 1.835 12.191 -1.0186 0.6411 1.0595 23412TIP3 H226811 2.952 1.958 12.138 0.4932 0.7285 -0.8348 23413TIP3 OH226812 1.333 8.139 8.355 0.3996 0.0770 -0.3526 23413TIP3 H126813 1.268 8.115 8.290 -1.9002 -2.1582 2.4938 23413TIP3 H226814 1.394 8.065 8.358 0.6618 0.2944 -0.1650 23414TIP3 OH226815 0.148 8.004 9.659 -1.0574 -0.1368 0.4566 23414TIP3 H126816 0.054 7.989 9.652 -1.4196 -0.0500 3.5015 23414TIP3 H226817 0.170 8.053 9.580 -3.6773 0.3562 -0.0859 23415TIP3 OH226818 0.079 4.829 1.608 0.0363 -0.0575 -0.2158 23415TIP3 H126819 0.093 4.805 1.700 0.3968 -0.5653 -0.3955 23415TIP3 H226820 0.113 4.754 1.559 -0.8820 -0.1385 -0.7483 23416TIP3 OH226821 5.200 5.959 10.633 0.0088 -0.2806 -0.3088 23416TIP3 H126822 5.178 6.036 10.580 -0.1204 -0.2573 -0.2205 23416TIP3 H226823 5.283 5.982 10.675 0.8824 -0.8593 -1.6375 23417TIP3 OH226824 4.336 0.071 12.467 -0.6679 -0.6128 -0.1106 23417TIP3 H126825 4.315 0.148 12.521 0.8577 0.2755 -0.7042 23417TIP3 H226826 4.319 -0.004 12.524 -1.6954 0.1701 0.6634 23418TIP3 OH226827 2.003 5.063 11.521 0.3701 0.5503 -0.5310 23418TIP3 H126828 2.059 5.057 11.599 0.5835 1.6552 -0.5829 23418TIP3 H226829 1.954 4.981 11.520 0.7291 0.3089 0.4880 23419TIP3 OH226830 9.323 7.385 2.972 0.5810 0.1304 0.4765 23419TIP3 H126831 9.278 7.441 3.035 1.1786 0.6958 0.4134 23419TIP3 H226832 9.402 7.356 3.018 -0.8193 -2.5792 1.3738 23420TIP3 OH226833 6.408 6.846 2.108 0.1989 0.1655 0.2660 23420TIP3 H126834 6.415 6.761 2.065 0.7859 0.7323 -0.7994 23420TIP3 H226835 6.498 6.869 2.130 0.0356 0.4873 0.5963 23421TIP3 OH226836 2.328 6.617 12.194 0.1182 0.4033 0.1631 23421TIP3 H126837 2.322 6.534 12.242 1.6107 0.2028 0.0503 23421TIP3 H226838 2.321 6.593 12.102 0.2905 0.4248 0.1437 23422TIP3 OH226839 8.039 7.875 12.774 -0.4540 -0.2484 0.2832 23422TIP3 H126840 7.978 7.941 12.742 -0.6891 0.4494 2.0381 23422TIP3 H226841 8.102 7.924 12.826 -0.0227 -1.2900 0.7670 23423TIP3 OH226842 7.626 5.555 9.855 -0.4858 0.4053 -0.0176 23423TIP3 H126843 7.595 5.470 9.885 -1.8107 1.4496 1.7720 23423TIP3 H226844 7.565 5.580 9.785 -1.7793 1.0038 1.2669 23424TIP3 OH226845 3.859 1.196 3.670 0.0524 -0.0165 0.3162 23424TIP3 H126846 3.880 1.104 3.651 -1.3525 -0.2049 -0.4475 23424TIP3 H226847 3.843 1.198 3.764 2.7045 0.0209 0.8503 23425TIP3 OH226848 2.009 2.608 3.758 0.1769 -0.1179 -0.1599 23425TIP3 H126849 2.048 2.680 3.807 1.1572 -1.2685 0.8013 23425TIP3 H226850 2.078 2.542 3.752 -1.0460 -1.4748 0.0133 23426TIP3 OH226851 2.717 3.751 12.280 -0.0493 -0.1542 0.7386 23426TIP3 H126852 2.644 3.717 12.331 -2.3770 0.9423 -1.6018 23426TIP3 H226853 2.681 3.827 12.235 2.6637 0.6324 -0.3029 23427TIP3 OH226854 3.660 6.139 11.442 0.0242 0.0016 0.1053 23427TIP3 H126855 3.704 6.055 11.451 -0.8403 -0.5586 -0.7853 23427TIP3 H226856 3.574 6.125 11.480 -0.4738 0.1870 -0.9242 23428TIP3 OH226857 11.220 0.898 2.184 0.3687 -0.4400 0.4545 23428TIP3 H126858 11.313 0.878 2.193 0.3831 0.5596 3.5424 23428TIP3 H226859 11.218 0.985 2.145 0.6356 -1.1006 -1.0996 23429TIP3 OH226860 4.284 8.299 3.101 -1.1160 -0.4327 0.1109 23429TIP3 H126861 4.342 8.361 3.056 -2.2112 1.3507 1.0303 23429TIP3 H226862 4.291 8.218 3.050 -0.2721 0.6885 -1.6649 23430TIP3 OH226863 11.537 2.909 12.127 0.4194 0.0331 -0.0196 23430TIP3 H126864 11.526 3.003 12.139 0.5640 -0.0848 1.2671 23430TIP3 H226865 11.449 2.873 12.135 0.2378 0.1166 -1.3962 23431TIP3 OH226866 0.321 0.143 1.489 -0.1118 -0.0174 0.4778 23431TIP3 H126867 0.302 0.076 1.555 -0.2229 0.2159 0.6847 23431TIP3 H226868 0.248 0.137 1.428 -0.3933 0.2673 0.7820 23432TIP3 OH226869 6.510 8.952 9.536 0.5253 0.0623 0.5501 23432TIP3 H126870 6.553 8.877 9.577 1.9433 1.2259 1.3183 23432TIP3 H226871 6.537 8.949 9.444 -0.8420 -1.2990 0.1536 23433TIP3 OH226872 2.379 7.291 11.699 0.0916 -0.1194 0.1091 23433TIP3 H126873 2.430 7.250 11.630 -0.3238 0.0949 -0.3316 23433TIP3 H226874 2.305 7.332 11.654 -0.0298 0.2708 0.6450 23434TIP3 OH226875 1.551 7.035 0.909 -0.2325 1.0598 -0.4410 23434TIP3 H126876 1.616 7.057 0.976 -0.3109 0.2573 -0.0927 23434TIP3 H226877 1.560 7.105 0.843 -0.1604 1.8628 0.3977 23435TIP3 OH226878 8.105 6.377 1.297 -0.1528 -0.0660 -0.1952 23435TIP3 H126879 8.132 6.328 1.220 0.3810 -0.2693 0.1214 23435TIP3 H226880 8.070 6.459 1.262 -0.6292 -0.4781 -0.6972 23436TIP3 OH226881 8.314 1.755 4.259 0.6704 -0.8831 -0.1300 23436TIP3 H126882 8.382 1.714 4.313 -2.2817 -2.0764 3.0505 23436TIP3 H226883 8.275 1.682 4.210 0.2740 -0.5970 -0.2451 23437TIP3 OH226884 4.054 11.611 9.387 0.6711 0.2966 0.2968 23437TIP3 H126885 4.067 11.590 9.295 -0.0856 0.7172 0.0864 23437TIP3 H226886 4.143 11.616 9.423 0.9386 -1.6895 0.0190 23438TIP3 OH226887 9.996 11.164 2.272 -0.1512 0.1015 -0.1233 23438TIP3 H126888 9.984 11.069 2.272 0.0845 0.0369 1.5756 23438TIP3 H226889 9.913 11.199 2.303 0.3960 0.3028 1.1911 23439TIP3 OH226890 6.611 8.680 10.476 -0.4577 -0.2296 0.0386 23439TIP3 H126891 6.697 8.718 10.489 -0.8252 0.0301 2.0665 23439TIP3 H226892 6.550 8.749 10.504 -1.3081 -0.5302 -1.0180 23440TIP3 OH226893 4.897 11.273 2.422 0.1796 0.0895 0.4443 23440TIP3 H126894 4.894 11.359 2.380 1.0901 -0.0397 0.0901 23440TIP3 H226895 4.808 11.239 2.413 0.1357 0.4342 -0.5974 23441TIP3 OH226896 6.450 9.771 9.921 0.2338 -0.1771 -0.0028 23441TIP3 H126897 6.406 9.797 10.003 0.9766 0.8746 0.0934 23441TIP3 H226898 6.541 9.802 9.933 0.5445 -0.7288 -0.9022 23442TIP3 OH226899 5.699 0.430 9.024 -0.4556 0.2765 -0.1527 23442TIP3 H126900 5.673 0.521 9.038 -2.0585 -0.3179 1.2414 23442TIP3 H226901 5.714 0.422 8.930 0.8549 2.2284 -0.1478 23443TIP3 OH226902 9.169 7.053 8.136 0.1760 -0.0787 -0.5532 23443TIP3 H126903 9.202 6.964 8.148 -0.1562 0.0531 1.7189 23443TIP3 H226904 9.245 7.102 8.103 1.0505 -0.6947 0.4995 23444TIP3 OH226905 7.971 0.976 1.267 0.2244 0.0827 0.1918 23444TIP3 H126906 7.973 1.041 1.337 1.4611 -0.9275 1.1199 23444TIP3 H226907 8.049 0.995 1.214 0.7310 -0.7850 0.6129 23445TIP3 OH226908 9.679 11.330 0.397 -0.0815 0.3257 -0.3182 23445TIP3 H126909 9.733 11.358 0.471 -1.1316 0.8746 0.2658 23445TIP3 H226910 9.591 11.320 0.434 -0.1012 -2.2698 -0.8320 23446TIP3 OH226911 4.402 10.752 3.018 0.0404 -0.3248 0.0300 23446TIP3 H126912 4.307 10.741 3.021 0.0779 -0.5164 0.7583 23446TIP3 H226913 4.422 10.770 2.926 -0.6061 -1.1667 -0.2867 23447TIP3 OH226914 1.970 2.525 13.143 -0.2180 0.1587 0.0918 23447TIP3 H126915 1.959 2.602 13.199 -0.1681 -0.3206 0.7667 23447TIP3 H226916 1.933 2.453 13.193 -1.0017 -0.1299 -0.8774 23448TIP3 OH226917 9.000 1.710 11.043 -0.0743 1.0671 -0.4540 23448TIP3 H126918 8.931 1.747 11.098 0.3208 1.0847 0.0365 23448TIP3 H226919 9.067 1.778 11.040 0.2127 0.7925 -0.3793 23449TIP3 OH226920 5.461 0.450 0.193 -0.5489 0.9037 -0.2323 23449TIP3 H126921 5.398 0.443 0.264 -2.1431 2.2483 -1.4085 23449TIP3 H226922 5.458 0.365 0.149 -1.9811 1.0898 -0.5624 23450TIP3 OH226923 10.285 7.870 4.490 0.1276 -0.3032 -0.4793 23450TIP3 H126924 10.227 7.800 4.460 0.7807 -0.9270 -0.3102 23450TIP3 H226925 10.252 7.893 4.577 -0.5439 0.1275 -0.8403 23451TIP3 OH226926 5.858 3.927 9.643 -0.5274 -0.0548 0.4361 23451TIP3 H126927 5.944 3.950 9.607 0.3249 -0.7183 1.9451 23451TIP3 H226928 5.848 3.834 9.622 -1.5201 0.3260 -0.9141 23452TIP3 OH226929 8.294 9.993 10.271 0.4416 0.2294 0.2363 23452TIP3 H126930 8.237 9.918 10.292 -0.8299 1.8823 3.3296 23452TIP3 H226931 8.234 10.064 10.249 1.5228 0.9456 -0.4927 23453TIP3 OH226932 7.956 2.410 12.677 0.1598 -0.3017 -0.4530 23453TIP3 H126933 8.013 2.352 12.727 1.4946 1.0576 -0.3124 23453TIP3 H226934 8.007 2.432 12.598 0.9188 2.7481 0.7320 23454TIP3 OH226935 9.800 11.361 4.174 0.4039 -0.5005 -0.1541 23454TIP3 H126936 9.830 11.277 4.209 -0.6230 -0.0995 1.7613 23454TIP3 H226937 9.734 11.338 4.108 -0.6517 -1.1953 1.1144 23455TIP3 OH226938 11.155 6.667 9.209 -0.2274 0.7421 -0.1773 23455TIP3 H126939 11.112 6.747 9.240 0.3351 1.2371 -0.6572 23455TIP3 H226940 11.199 6.693 9.129 0.2779 0.0363 -0.1340 23456TIP3 OH226941 8.668 10.322 13.114 0.1857 0.1123 0.2583 23456TIP3 H126942 8.611 10.253 13.079 0.4698 0.7584 -1.6063 23456TIP3 H226943 8.755 10.284 13.113 0.2353 0.2300 -0.0483 23457TIP3 OH226944 4.454 8.276 11.619 0.3095 0.3592 0.0174 23457TIP3 H126945 4.383 8.222 11.652 1.9573 -3.0784 -1.5174 23457TIP3 H226946 4.458 8.351 11.679 -3.6127 0.0360 0.9216 23458TIP3 OH226947 9.187 8.631 11.023 0.3738 0.4975 0.2794 23458TIP3 H126948 9.217 8.608 10.935 -0.5157 0.2562 0.0287 23458TIP3 H226949 9.158 8.722 11.016 -0.9581 0.0693 -0.0288 23459TIP3 OH226950 8.253 3.182 11.759 -0.1211 0.2378 -0.1181 23459TIP3 H126951 8.211 3.231 11.830 0.2037 0.8466 -0.3318 23459TIP3 H226952 8.344 3.172 11.787 0.0799 0.7388 -0.5671 23460TIP3 OH226953 9.608 8.628 10.819 -0.6325 -0.1973 0.1655 23460TIP3 H126954 9.584 8.593 10.905 -1.4541 -0.3475 -0.1203 23460TIP3 H226955 9.704 8.623 10.818 -0.5521 0.5627 1.3872 23461TIP3 OH226956 2.031 0.207 0.155 -0.2523 0.1684 0.7031 23461TIP3 H126957 2.041 0.112 0.157 -0.3272 0.1220 -0.5922 23461TIP3 H226958 1.937 0.221 0.145 -0.2976 0.3971 1.3976 23462TIP3 OH226959 2.669 9.530 10.718 -0.1360 0.7039 -0.3070 23462TIP3 H126960 2.609 9.475 10.768 -1.0060 0.8500 -1.1538 23462TIP3 H226961 2.694 9.474 10.644 0.4646 0.7885 -0.1686 23463TIP3 OH226962 8.782 0.094 2.000 0.0860 0.4642 0.1279 23463TIP3 H126963 8.712 0.082 2.063 0.4415 -2.7030 0.1111 23463TIP3 H226964 8.742 0.140 1.926 -1.6654 -0.1745 0.6390 23464TIP3 OH226965 5.397 10.370 11.275 0.0613 -0.0176 -0.1586 23464TIP3 H126966 5.388 10.348 11.183 0.3112 0.8730 -0.4095 23464TIP3 H226967 5.318 10.334 11.317 -0.1463 -0.2552 -0.7515 23465TIP3 OH226968 8.758 2.886 13.220 0.1467 0.3881 0.1441 23465TIP3 H126969 8.839 2.901 13.269 0.0602 0.4464 0.2698 23465TIP3 H226970 8.695 2.858 13.287 0.2404 -0.3092 -0.0473 23466TIP3 OH226971 2.400 4.635 11.878 0.3771 0.1436 0.0843 23466TIP3 H126972 2.425 4.549 11.844 -0.1022 -0.9738 2.3588 23466TIP3 H226973 2.307 4.626 11.900 0.6118 0.8355 1.4579 23467TIP3 OH226974 11.312 0.160 0.090 0.0385 0.0510 -0.3295 23467TIP3 H126975 11.307 0.071 0.125 -0.8077 0.4550 0.6064 23467TIP3 H226976 11.394 0.195 0.126 0.3629 -0.3318 -0.6804 23468TIP3 OH226977 4.884 9.977 2.005 -0.1738 -0.2744 -0.1268 23468TIP3 H126978 4.907 10.062 1.968 -1.1734 1.3269 2.5879 23468TIP3 H226979 4.798 9.958 1.967 -1.8892 2.0677 2.1581 23469TIP3 OH226980 5.555 6.577 0.551 -0.3814 -0.5045 0.3301 23469TIP3 H126981 5.493 6.525 0.498 0.2218 -0.5198 -0.3708 23469TIP3 H226982 5.581 6.648 0.494 -0.7112 0.2272 1.0727 23470TIP3 OH226983 6.502 10.856 11.053 -0.5168 0.2082 0.1441 23470TIP3 H126984 6.468 10.910 10.982 0.5482 -0.0210 -0.5741 23470TIP3 H226985 6.539 10.780 11.008 -0.7239 -0.4305 1.0327 23471TIP3 OH226986 1.608 6.399 13.524 0.4011 -0.0226 0.1815 23471TIP3 H126987 1.523 6.360 13.549 0.2192 -0.3530 -0.9061 23471TIP3 H226988 1.585 6.484 13.486 0.4815 -0.4135 -0.7678 23472TIP3 OH226989 0.193 6.170 3.365 0.0956 0.0232 0.1234 23472TIP3 H126990 0.256 6.145 3.297 1.7024 -0.0820 1.6118 23472TIP3 H226991 0.116 6.116 3.345 1.2558 -1.5152 -0.4492 23473TIP3 OH226992 2.745 9.398 10.486 0.2245 -0.0763 0.1246 23473TIP3 H126993 2.821 9.365 10.438 -0.8436 -1.2130 -0.8712 23473TIP3 H226994 2.684 9.426 10.418 -0.6497 -0.1247 0.8656 23474TIP3 OH226995 0.924 8.368 3.904 -0.3585 0.1780 0.6336 23474TIP3 H126996 0.846 8.423 3.907 0.0266 0.8525 -0.5864 23474TIP3 H226997 0.987 8.413 3.960 -0.1413 0.8538 -0.1290 23475TIP3 OH226998 10.191 9.478 8.628 0.0531 0.4884 0.2168 23475TIP3 H126999 10.115 9.446 8.677 0.1198 0.6390 0.4181 23475TIP3 H227000 10.157 9.494 8.540 -0.1768 0.6640 0.3347 23476TIP3 OH227001 10.588 10.191 12.604 -0.6052 -0.5232 0.5571 23476TIP3 H127002 10.607 10.270 12.654 -0.2587 -0.5854 0.5263 23476TIP3 H227003 10.594 10.120 12.668 3.4407 -1.0721 -0.1526 23477TIP3 OH227004 9.399 11.001 2.505 0.2393 -0.6893 0.4768 23477TIP3 H127005 9.460 11.073 2.521 -0.1261 0.3784 -2.3041 23477TIP3 H227006 9.323 11.021 2.560 1.2704 -0.5826 1.9211 23478TIP3 OH227007 3.626 10.410 11.229 0.0852 -0.5121 -0.4907 23478TIP3 H127008 3.706 10.432 11.182 0.8287 -0.6348 0.6854 23478TIP3 H227009 3.592 10.495 11.259 0.3142 -0.5427 -0.1404 23479TIP3 OH227010 8.617 1.662 3.689 -0.2017 -0.5807 -0.1911 23479TIP3 H127011 8.624 1.689 3.781 2.4502 1.3786 -0.8365 23479TIP3 H227012 8.529 1.688 3.663 -0.0492 1.5244 1.1128 23480TIP3 OH227013 1.379 2.808 11.562 0.0314 0.2695 -0.1986 23480TIP3 H127014 1.391 2.763 11.646 -0.0588 2.0301 0.8082 23480TIP3 H227015 1.408 2.745 11.496 -0.9014 -1.5643 1.0579 23481TIP3 OH227016 5.579 1.584 11.664 -0.0678 0.7203 0.5429 23481TIP3 H127017 5.651 1.520 11.661 -0.0839 0.7547 -1.6622 23481TIP3 H227018 5.617 1.664 11.629 -1.0238 0.8882 -0.1351 23482TIP3 OH227019 8.043 0.326 13.245 -0.0884 0.3123 0.0812 23482TIP3 H127020 7.988 0.403 13.236 -0.7215 -0.0309 0.8339 23482TIP3 H227021 7.992 0.255 13.205 0.9198 0.4437 -1.5286 23483TIP3 OH227022 10.725 5.718 0.824 -0.3429 0.0771 0.3062 23483TIP3 H127023 10.634 5.699 0.847 -0.1462 0.8970 1.9026 23483TIP3 H227024 10.763 5.756 0.903 1.5299 -0.6428 -0.1708 23484TIP3 OH227025 4.457 10.001 1.614 -0.0319 0.2339 0.2252 23484TIP3 H127026 4.458 9.939 1.541 2.3997 -0.6607 0.9376 23484TIP3 H227027 4.396 9.963 1.677 0.4531 -0.7848 0.0964 23485TIP3 OH227028 9.952 4.662 9.509 0.5303 0.1154 0.2460 23485TIP3 H127029 10.001 4.731 9.464 3.0436 -1.5361 0.2214 23485TIP3 H227030 10.009 4.635 9.580 -0.3496 -1.9448 0.2405 23486TIP3 OH227031 2.547 5.611 13.541 -0.0482 0.1889 -0.6101 23486TIP3 H127032 2.555 5.621 13.446 2.6332 -2.4712 -0.8101 23486TIP3 H227033 2.625 5.655 13.576 0.4167 -1.1435 0.0956 23487TIP3 OH227034 9.734 4.921 10.199 -0.5056 0.0294 -0.1702 23487TIP3 H127035 9.722 4.961 10.113 0.4451 1.6417 0.4095 23487TIP3 H227036 9.770 4.834 10.180 -2.5807 -0.6448 -1.4563 23488TIP3 OH227037 1.467 7.100 12.300 -0.2827 -0.3552 -0.1722 23488TIP3 H127038 1.550 7.078 12.259 -0.2691 0.1125 -0.4050 23488TIP3 H227039 1.403 7.093 12.229 -0.1844 0.9708 -0.4263 23489TIP3 OH227040 5.439 9.247 12.558 -0.4293 0.4279 0.0702 23489TIP3 H127041 5.375 9.193 12.513 -0.8524 0.8965 0.0958 23489TIP3 H227042 5.405 9.336 12.550 -1.2084 0.4131 2.4034 23490TIP3 OH227043 11.237 0.099 10.068 0.2387 0.1354 0.3303 23490TIP3 H127044 11.306 0.065 10.011 0.1957 0.4718 0.0691 23490TIP3 H227045 11.241 0.194 10.055 -0.5369 0.1252 0.0070 23491TIP3 OH227046 9.216 7.165 3.649 0.4357 0.4729 0.0603 23491TIP3 H127047 9.127 7.198 3.635 1.2817 1.4954 -3.9607 23491TIP3 H227048 9.272 7.242 3.640 1.9567 -0.7686 -1.8696 23492TIP3 OH227049 0.070 1.618 4.268 -0.0045 -0.1745 -0.2959 23492TIP3 H127050 0.113 1.533 4.257 0.6697 0.0707 0.3848 23492TIP3 H227051 0.090 1.644 4.358 0.5962 1.1451 -0.7825 23493TIP3 OH227052 6.436 1.065 8.662 0.4068 -0.2661 0.1722 23493TIP3 H127053 6.431 1.115 8.743 -1.0874 0.7373 -0.5003 23493TIP3 H227054 6.358 1.009 8.663 0.1441 0.0751 -0.7725 23494TIP3 OH227055 4.826 8.793 1.658 -0.4759 0.1202 0.1092 23494TIP3 H127056 4.912 8.779 1.617 -0.6931 -0.5354 -0.1388 23494TIP3 H227057 4.822 8.887 1.674 1.4973 -0.1470 2.8283 23495TIP3 OH227058 6.156 7.227 4.770 0.1485 -0.2411 0.0548 23495TIP3 H127059 6.093 7.298 4.753 1.6351 0.9033 -0.9998 23495TIP3 H227060 6.108 7.147 4.751 -2.0895 0.3020 2.8229 23496TIP3 OH227061 9.803 10.419 11.184 -0.2919 -0.2334 0.0558 23496TIP3 H127062 9.779 10.462 11.102 0.9656 -1.2522 -0.9026 23496TIP3 H227063 9.840 10.488 11.238 -4.6596 1.3431 1.4650 23497TIP3 OH227064 7.603 6.430 3.749 -0.0561 -0.3334 -0.1643 23497TIP3 H127065 7.510 6.445 3.732 0.1030 0.8020 -0.1143 23497TIP3 H227066 7.613 6.446 3.843 0.1252 -0.8781 -0.0839 23498TIP3 OH227067 6.988 5.652 3.238 -0.1346 -0.5716 0.2497 23498TIP3 H127068 6.946 5.684 3.158 -1.3429 -0.4128 0.9230 23498TIP3 H227069 7.081 5.650 3.217 -0.5275 -1.8338 -1.5986 23499TIP3 OH227070 1.859 0.331 9.458 -0.3117 0.2451 0.2326 23499TIP3 H127071 1.944 0.356 9.493 0.8142 -0.5256 -1.7714 23499TIP3 H227072 1.832 0.405 9.405 -0.6221 0.2610 0.4125 23500TIP3 OH227073 1.949 6.462 10.699 0.0036 0.4794 0.0688 23500TIP3 H127074 1.958 6.369 10.720 0.9107 0.7917 1.1455 23500TIP3 H227075 1.855 6.474 10.688 -0.0588 -0.7391 -0.9943 23501TIP3 OH227076 0.681 4.608 12.913 0.1879 0.3486 0.1292 23501TIP3 H127077 0.690 4.533 12.971 0.1249 -0.3718 -0.7712 23501TIP3 H227078 0.770 4.641 12.902 0.1323 0.8599 1.0891 23502TIP3 OH227079 1.124 1.477 1.830 -0.6440 -0.3471 0.3143 23502TIP3 H127080 1.142 1.436 1.745 0.8484 1.6526 -0.4242 23502TIP3 H227081 1.210 1.503 1.863 -1.1475 -1.4174 2.6794 23503TIP3 OH227082 1.801 2.648 4.096 0.0225 -0.1768 0.4055 23503TIP3 H127083 1.732 2.643 4.163 0.7803 0.5694 1.2688 23503TIP3 H227084 1.821 2.556 4.077 -0.4207 -0.4048 0.9897 23504TIP3 OH227085 9.412 11.264 9.301 -0.0490 -0.2094 0.3735 23504TIP3 H127086 9.399 11.301 9.389 0.2098 0.3522 0.1821 23504TIP3 H227087 9.500 11.226 9.305 -0.2128 -0.5781 0.4916 23505TIP3 OH227088 4.708 8.119 10.585 0.1342 -1.0333 -0.9489 23505TIP3 H127089 4.729 8.074 10.666 1.3789 0.0209 -0.6645 23505TIP3 H227090 4.792 8.140 10.546 -0.0400 4.4860 0.8602 23506TIP3 OH227091 8.761 8.802 2.620 0.3519 -0.6637 0.4634 23506TIP3 H127092 8.696 8.810 2.550 0.8897 0.5781 0.0794 23506TIP3 H227093 8.733 8.866 2.686 0.3030 -1.2511 1.0221 23507TIP3 OH227094 11.449 -0.011 4.647 0.1044 0.5400 0.2192 23507TIP3 H127095 11.463 0.064 4.590 1.8790 -0.3961 -0.6570 23507TIP3 H227096 11.536 -0.048 4.660 -0.7304 -1.4691 0.4766 23508TIP3 OH227097 6.395 6.303 2.307 0.5416 -0.3593 0.4411 23508TIP3 H127098 6.477 6.262 2.281 0.5829 -0.6816 1.0679 23508TIP3 H227099 6.401 6.312 2.402 -0.8369 -1.9139 0.7291 23509TIP3 OH227100 7.612 9.361 9.481 -0.3228 0.6291 0.2778 23509TIP3 H127101 7.577 9.377 9.568 -1.8917 0.5638 -0.3215 23509TIP3 H227102 7.582 9.273 9.459 -0.1881 0.7554 -0.4416 23510TIP3 OH227103 3.081 1.706 1.281 0.3231 0.2543 0.0080 23510TIP3 H127104 3.007 1.709 1.220 0.4183 2.1361 -0.0647 23510TIP3 H227105 3.054 1.761 1.354 1.2895 0.1732 0.4338 23511TIP3 OH227106 5.399 7.266 11.875 0.2153 0.0389 -0.5914 23511TIP3 H127107 5.414 7.311 11.958 0.2962 0.0812 -0.6292 23511TIP3 H227108 5.321 7.212 11.891 -0.0341 0.3841 -0.6237 23512TIP3 OH227109 5.574 8.887 11.836 1.3963 -0.2113 0.3401 23512TIP3 H127110 5.618 8.890 11.751 -0.1791 -0.8634 -0.5606 23512TIP3 H227111 5.502 8.950 11.828 2.1878 0.9269 1.8090 23513TIP3 OH227112 9.231 4.941 11.638 0.3031 -0.4939 -0.3754 23513TIP3 H127113 9.180 4.869 11.601 0.3575 -0.5181 -0.4033 23513TIP3 H227114 9.208 4.942 11.730 1.6250 -1.6874 0.0115 23514TIP3 OH227115 10.585 5.044 1.339 -0.4920 0.8411 -0.0702 23514TIP3 H127116 10.521 5.111 1.315 -2.5754 -1.1799 -0.5278 23514TIP3 H227117 10.595 5.053 1.434 -1.6438 1.0882 0.0466 23515TIP3 OH227118 11.217 7.427 9.894 -0.3490 0.1528 -0.1005 23515TIP3 H127119 11.306 7.436 9.927 0.0961 -0.0649 -1.2022 23515TIP3 H227120 11.211 7.491 9.823 -1.1306 0.2834 0.0716 23516TIP3 OH227121 10.391 10.010 0.537 0.1347 -0.0291 -0.4156 23516TIP3 H127122 10.449 9.965 0.477 0.5733 0.7315 -0.5831 23516TIP3 H227123 10.306 9.968 0.525 0.5181 -0.7810 -0.5751 23517TIP3 OH227124 0.113 9.206 9.137 0.0605 0.0143 0.7634 23517TIP3 H127125 0.154 9.291 9.120 0.0202 -0.1894 -0.4046 23517TIP3 H227126 0.021 9.219 9.115 0.2739 -0.6446 -0.6514 23518TIP3 OH227127 9.758 6.586 8.443 0.1715 -0.6714 0.1783 23518TIP3 H127128 9.701 6.545 8.508 -0.3336 -1.3014 -0.6491 23518TIP3 H227129 9.826 6.521 8.426 -0.0906 -0.7819 -0.4401 23519TIP3 OH227130 8.322 3.724 10.678 -0.0953 -0.4656 0.1275 23519TIP3 H127131 8.360 3.812 10.682 -1.3265 0.0640 0.7337 23519TIP3 H227132 8.387 3.672 10.630 1.5992 0.2544 1.5299 23520TIP3 OH227133 7.535 9.713 10.448 0.0479 -0.0570 -0.0669 23520TIP3 H127134 7.571 9.637 10.402 -0.2599 1.0671 -2.2857 23520TIP3 H227135 7.517 9.776 10.379 -3.5445 0.5425 1.2443 23521TIP3 OH227136 7.088 2.493 0.722 0.1269 -0.1158 -0.7170 23521TIP3 H127137 7.087 2.443 0.804 0.0201 1.6126 0.3781 23521TIP3 H227138 7.103 2.427 0.654 -0.4862 -1.6959 0.6098 23522TIP3 OH227139 0.788 10.560 1.897 1.0178 -0.5899 0.1848 23522TIP3 H127140 0.809 10.502 1.971 -0.2648 0.5708 1.5166 23522TIP3 H227141 0.771 10.645 1.937 -0.4913 -0.1020 -1.3623 23523TIP3 OH227142 9.120 1.714 12.482 0.4328 0.0558 0.1918 23523TIP3 H127143 9.185 1.740 12.417 0.2730 -1.3812 -0.5735 23523TIP3 H227144 9.165 1.725 12.566 0.9014 1.1767 -0.1824 23524TIP3 OH227145 3.156 6.018 4.535 0.2607 -0.0576 -0.4650 23524TIP3 H127146 3.232 6.071 4.511 -1.0821 1.9755 -0.5085 23524TIP3 H227147 3.116 6.066 4.608 -0.7233 -1.3202 -0.1424 23525TIP3 OH227148 10.101 8.624 1.156 0.3943 0.2904 0.4610 23525TIP3 H127149 10.132 8.578 1.078 -1.1226 -0.7854 0.4354 23525TIP3 H227150 10.040 8.690 1.122 0.3949 0.4022 0.6771 23526TIP3 OH227151 1.180 2.636 11.019 0.4110 0.4516 -0.4418 23526TIP3 H127152 1.086 2.652 11.012 0.3770 -0.3905 -3.5799 23526TIP3 H227153 1.206 2.680 11.100 -2.5361 1.3212 0.1564 23527TIP3 OH227154 2.161 4.704 9.587 0.7907 0.1473 0.8105 23527TIP3 H127155 2.235 4.644 9.586 -0.8609 -1.9994 0.5887 23527TIP3 H227156 2.095 4.662 9.531 -0.6787 1.8775 1.1450 23528TIP3 OH227157 10.869 3.155 0.235 -0.4427 -0.4972 0.2449 23528TIP3 H127158 10.884 3.240 0.192 -1.3087 -0.6455 -0.3912 23528TIP3 H227159 10.948 3.139 0.285 0.1816 0.1802 -0.4924 23529TIP3 OH227160 6.341 9.414 1.978 -0.0634 0.7788 0.0659 23529TIP3 H127161 6.379 9.333 2.013 -0.1742 0.5520 -0.3240 23529TIP3 H227162 6.247 9.403 1.989 -0.0422 1.2380 0.8118 23530TIP3 OH227163 0.658 9.796 0.138 0.3442 -0.3885 0.5153 23530TIP3 H127164 0.741 9.839 0.116 -0.3016 0.5429 -0.1437 23530TIP3 H227165 0.662 9.712 0.094 1.3378 -0.7514 1.2620 23531TIP3 OH227166 5.647 4.566 10.170 0.1480 -0.0563 -0.2783 23531TIP3 H127167 5.556 4.568 10.143 -0.5982 1.2606 2.0947 23531TIP3 H227168 5.650 4.618 10.250 2.4590 -2.2667 1.2429 23532TIP3 OH227169 4.627 6.796 2.896 0.5131 -0.3631 0.2597 23532TIP3 H127170 4.639 6.702 2.911 0.7480 -0.3410 0.2265 23532TIP3 H227171 4.558 6.802 2.831 1.0922 -0.5466 -0.3883 23533TIP3 OH227172 3.750 10.987 4.316 0.3619 -0.1024 0.0885 23533TIP3 H127173 3.657 10.997 4.295 0.0205 -0.3445 1.3681 23533TIP3 H227174 3.753 10.991 4.412 1.5096 -1.4299 0.1405 23534TIP3 OH227175 6.145 5.823 4.013 0.0129 -0.1668 0.4113 23534TIP3 H127176 6.173 5.778 3.934 -0.0200 2.9219 -1.5459 23534TIP3 H227177 6.063 5.867 3.988 -1.6397 -1.4151 3.1288 23535TIP3 OH227178 1.450 10.170 3.132 0.6546 -0.0532 0.6439 23535TIP3 H127179 1.480 10.111 3.201 -0.0009 -1.3714 -0.1548 23535TIP3 H227180 1.355 10.167 3.138 0.5280 -1.3177 -1.1806 23536TIP3 OH227181 1.070 10.762 1.027 -0.1403 0.4029 0.3154 23536TIP3 H127182 1.042 10.848 1.061 -1.4974 0.5671 -1.1370 23536TIP3 H227183 1.145 10.782 0.972 -1.0291 0.8322 -0.7892 23537TIP3 OH227184 2.569 9.416 2.182 0.2199 0.3063 -0.1523 23537TIP3 H127185 2.473 9.424 2.187 0.3652 2.0958 0.4875 23537TIP3 H227186 2.586 9.394 2.090 -0.8668 -1.7637 0.0870 23538TIP3 OH227187 3.045 10.687 0.655 0.4778 -0.2579 0.1081 23538TIP3 H127188 3.067 10.594 0.659 -0.1582 -0.3800 1.2677 23538TIP3 H227189 3.053 10.709 0.562 2.4476 -0.9959 0.0425 23539TIP3 OH227190 10.896 3.752 13.116 -0.2116 0.2862 -0.1050 23539TIP3 H127191 10.906 3.843 13.146 0.3851 -0.0115 0.6148 23539TIP3 H227192 10.802 3.735 13.123 -0.1072 0.2216 1.6601 23540TIP3 OH227193 1.067 1.225 3.317 -0.3013 0.0183 0.2933 23540TIP3 H127194 1.061 1.265 3.404 0.6012 0.2758 0.2460 23540TIP3 H227195 1.005 1.274 3.263 0.5049 1.0977 0.3367 23541TIP3 OH227196 4.662 11.284 13.179 -0.5433 -0.2815 0.5807 23541TIP3 H127197 4.754 11.311 13.182 -0.4705 -0.3006 -0.7442 23541TIP3 H227198 4.660 11.212 13.116 -1.5651 0.2065 0.0235 23542TIP3 OH227199 9.813 7.327 8.431 -0.0101 -1.0551 0.4883 23542TIP3 H127200 9.740 7.294 8.484 0.1759 0.4970 1.8026 23542TIP3 H227201 9.785 7.415 8.405 0.7818 -1.0164 -0.2730 23543TIP3 OH227202 10.747 9.721 3.671 0.1277 0.7421 0.2478 23543TIP3 H127203 10.682 9.763 3.614 1.5885 1.4837 -0.9381 23543TIP3 H227204 10.749 9.630 3.642 1.2187 1.2201 -1.2940 23544TIP3 OH227205 7.836 3.448 9.647 0.5591 0.4313 0.2451 23544TIP3 H127206 7.766 3.474 9.586 0.8851 1.7972 0.4149 23544TIP3 H227207 7.891 3.526 9.655 0.7542 0.1651 1.9805 23545TIP3 OH227208 1.989 9.370 12.514 0.1370 0.1603 0.1791 23545TIP3 H127209 1.911 9.365 12.569 0.7153 0.4202 1.0318 23545TIP3 H227210 1.984 9.458 12.474 0.4679 0.5354 0.9537 23546TIP3 OH227211 2.956 5.074 0.428 0.0093 0.0697 0.4970 23546TIP3 H127212 2.990 5.084 0.339 0.7724 -0.4296 0.7186 23546TIP3 H227213 2.863 5.091 0.420 0.2178 0.9624 -0.2315 23547TIP3 OH227214 8.259 5.456 13.386 -0.2003 0.7972 -0.6221 23547TIP3 H127215 8.285 5.375 13.342 1.2702 0.9492 -0.0829 23547TIP3 H227216 8.283 5.526 13.325 2.4436 1.0536 0.5499 23548TIP3 OH227217 0.189 2.478 9.819 -0.2344 -0.5754 0.0483 23548TIP3 H127218 0.122 2.411 9.801 -1.0608 -0.2028 1.5723 23548TIP3 H227219 0.272 2.429 9.818 -0.6402 -1.2780 -0.6226 23549TIP3 OH227220 0.718 5.825 12.857 -0.0190 -0.6475 0.3951 23549TIP3 H127221 0.727 5.782 12.941 1.2476 -0.8908 0.1540 23549TIP3 H227222 0.647 5.888 12.870 0.3612 -0.4628 1.7253 23550TIP3 OH227223 8.394 6.591 0.439 0.8069 -0.0373 0.1235 23550TIP3 H127224 8.307 6.578 0.477 1.0135 -0.1107 0.5759 23550TIP3 H227225 8.398 6.528 0.367 -0.5412 1.7930 -1.6820 23551TIP3 OH227226 1.893 6.880 13.602 0.1055 0.3297 0.3512 23551TIP3 H127227 1.937 6.954 13.561 -0.8514 0.4940 -0.4235 23551TIP3 H227228 1.878 6.818 13.530 -0.1087 -0.1170 0.7733 23552TIP3 OH227229 6.625 9.424 0.476 0.4012 0.0823 0.6623 23552TIP3 H127230 6.572 9.376 0.539 -1.6634 0.2425 -0.8275 23552TIP3 H227231 6.648 9.359 0.410 -0.1897 0.5534 -0.0283 23553TIP3 OH227232 9.723 4.816 9.081 -0.2107 -0.0031 0.2444 23553TIP3 H127233 9.721 4.825 8.986 1.3927 0.6091 0.2510 23553TIP3 H227234 9.670 4.737 9.098 -0.9514 0.1768 -1.0898 23554TIP3 OH227235 7.403 6.127 0.062 -0.7579 -0.3925 0.0241 23554TIP3 H127236 7.428 6.190 0.129 -1.2361 0.1138 -0.2662 23554TIP3 H227237 7.319 6.092 0.091 -1.3582 0.4118 -0.6908 23555TIP3 OH227238 8.003 7.760 11.211 0.9317 -0.3413 0.0981 23555TIP3 H127239 7.995 7.849 11.174 0.4957 -0.6280 -0.5125 23555TIP3 H227240 8.003 7.703 11.134 0.9469 -0.8948 0.5084 23556TIP3 OH227241 7.140 5.054 3.018 -0.1945 0.0181 0.4168 23556TIP3 H127242 7.192 5.066 2.938 0.3243 1.1918 0.9125 23556TIP3 H227243 7.059 5.103 3.001 -0.3978 -0.3471 0.3270 23557TIP3 OH227244 10.895 4.217 11.741 -0.3489 0.1474 -0.2806 23557TIP3 H127245 10.975 4.198 11.790 -0.4484 0.8785 0.1748 23557TIP3 H227246 10.890 4.147 11.676 0.4674 -0.1081 -0.0821 23558TIP3 OH227247 8.354 9.923 12.177 0.2591 0.1598 -1.1903 23558TIP3 H127248 8.258 9.917 12.181 0.3224 -0.2635 0.1021 23558TIP3 H227249 8.381 9.839 12.142 0.2362 -0.4583 0.2184 23559TIP3 OH227250 5.546 1.341 9.157 -0.0132 0.8322 0.0584 23559TIP3 H127251 5.579 1.252 9.140 -1.5352 0.3596 -0.6013 23559TIP3 H227252 5.533 1.378 9.069 -1.1807 1.0091 0.2988 23560TIP3 OH227253 7.138 10.939 10.238 0.5353 0.0071 -0.0972 23560TIP3 H127254 7.185 10.856 10.237 0.0862 -0.2722 0.6398 23560TIP3 H227255 7.126 10.958 10.331 -1.2326 -0.1923 -0.2453 23561TIP3 OH227256 7.711 4.836 8.994 0.5961 -0.1291 -0.3971 23561TIP3 H127257 7.683 4.897 8.926 -2.9141 0.9886 1.7407 23561TIP3 H227258 7.736 4.892 9.068 1.3884 -1.2741 0.2353 23562TIP3 OH227259 1.708 0.846 10.972 -0.2662 0.1898 0.3988 23562TIP3 H127260 1.642 0.833 10.904 -0.4672 0.5712 0.5146 23562TIP3 H227261 1.705 0.766 11.024 -2.6072 1.2297 2.0508 23563TIP3 OH227262 0.828 8.331 8.969 -0.3043 -0.0845 -0.1264 23563TIP3 H127263 0.905 8.298 9.014 0.8057 2.7183 0.2028 23563TIP3 H227264 0.859 8.356 8.882 -0.1452 3.1289 0.7058 23564TIP3 OH227265 3.335 4.892 10.168 -0.0373 -0.1374 0.3417 23564TIP3 H127266 3.402 4.827 10.146 0.6667 -0.1221 2.2547 23564TIP3 H227267 3.384 4.974 10.175 -0.6170 0.2650 -0.3044 23565TIP3 OH227268 9.462 2.158 11.996 -0.5876 0.3116 -0.1598 23565TIP3 H127269 9.525 2.095 12.032 -0.5254 0.2060 -0.4497 23565TIP3 H227270 9.377 2.124 12.022 -0.5122 0.6600 0.5622 23566TIP3 OH227271 4.253 7.757 0.059 0.5087 0.7724 0.3744 23566TIP3 H127272 4.236 7.664 0.069 -0.9965 0.4032 -3.6715 23566TIP3 H227273 4.183 7.800 0.108 0.5466 -0.1872 1.3150 23567TIP3 OH227274 10.687 3.260 1.600 0.3003 0.2512 0.3211 23567TIP3 H127275 10.635 3.227 1.527 -2.0870 1.5510 1.3285 23567TIP3 H227276 10.681 3.356 1.593 0.7908 0.4114 1.6851 23568TIP3 OH227277 6.592 8.647 1.084 -0.6693 -0.2847 0.3374 23568TIP3 H127278 6.564 8.622 0.996 -2.0851 0.5128 0.5348 23568TIP3 H227279 6.621 8.738 1.074 1.9253 -1.0494 0.1547 23569TIP3 OH227280 9.887 9.908 0.818 0.0157 -0.2173 0.2679 23569TIP3 H127281 9.903 9.939 0.729 0.1930 0.8532 0.6497 23569TIP3 H227282 9.965 9.857 0.839 -0.0406 -0.5042 -0.2039 23570TIP3 OH227283 9.261 9.867 10.719 0.3889 0.7277 0.0733 23570TIP3 H127284 9.301 9.894 10.801 1.9598 -1.9646 0.3034 23570TIP3 H227285 9.305 9.919 10.652 3.9596 -1.5322 0.3991 23571TIP3 OH227286 2.516 0.299 11.956 0.4512 0.2780 -0.1500 23571TIP3 H127287 2.497 0.268 11.867 0.0521 -0.0710 0.0529 23571TIP3 H227288 2.458 0.374 11.968 1.0461 0.7917 -0.4557 23572TIP3 OH227289 7.270 10.349 1.651 0.4382 0.3800 0.1152 23572TIP3 H127290 7.254 10.274 1.707 -0.3909 0.6317 0.2374 23572TIP3 H227291 7.291 10.420 1.711 -0.4175 0.6419 0.1257 23573TIP3 OH227292 11.489 10.552 1.768 0.4657 0.1197 0.2904 23573TIP3 H127293 11.480 10.469 1.815 -0.6216 0.2195 0.2778 23573TIP3 H227294 11.559 10.598 1.815 2.1510 -1.3789 -0.6033 23574TIP3 OH227295 11.118 7.105 13.589 -0.4462 0.3197 0.2335 23574TIP3 H127296 11.128 7.198 13.568 -2.8522 0.5714 -0.0748 23574TIP3 H227297 11.122 7.060 13.504 0.6192 0.1313 0.3723 23575TIP3 OH227298 1.922 10.197 9.755 0.6290 -0.1585 0.3044 23575TIP3 H127299 1.956 10.125 9.702 -0.0310 0.2802 -0.7558 23575TIP3 H227300 1.849 10.159 9.803 1.3837 -0.6214 1.0990 23576TIP3 OH227301 7.895 7.452 8.704 0.2458 0.0557 0.0610 23576TIP3 H127302 7.867 7.543 8.699 3.0628 1.1868 2.5533 23576TIP3 H227303 7.945 7.438 8.623 -0.0934 0.7313 -0.2789 23577TIP3 OH227304 11.076 4.662 9.751 0.2096 -0.2945 -0.0867 23577TIP3 H127305 11.004 4.610 9.786 1.6238 -0.9377 2.1145 23577TIP3 H227306 11.102 4.720 9.823 1.0250 0.8814 -1.2711 23578TIP3 OH227307 1.159 7.570 0.127 0.6730 0.4766 0.0674 23578TIP3 H127308 1.112 7.607 0.202 -0.2053 -0.4380 -0.0204 23578TIP3 H227309 1.091 7.542 0.067 1.3134 -0.8994 -0.0451 23579TIP3 OH227310 9.494 8.888 9.302 -0.4513 -0.6320 0.2688 23579TIP3 H127311 9.485 8.936 9.220 -0.9992 -1.1991 -0.0021 23579TIP3 H227312 9.408 8.895 9.344 0.1512 0.7098 1.3932 23580TIP3 OH227313 4.263 10.845 2.410 -0.0337 0.3489 -0.3160 23580TIP3 H127314 4.249 10.753 2.432 -0.9239 0.6760 0.5501 23580TIP3 H227315 4.239 10.892 2.489 0.8846 1.3087 -0.5847 23581TIP3 OH227316 3.406 0.989 2.725 0.3320 0.7439 -0.1843 23581TIP3 H127317 3.463 0.931 2.674 0.9238 2.1167 -1.1401 23581TIP3 H227318 3.389 1.063 2.668 -0.4117 1.5280 1.0018 23582TIP3 OH227319 10.402 4.978 9.796 -0.0979 -0.6237 0.1212 23582TIP3 H127320 10.338 4.922 9.752 -1.9955 2.6559 -1.6652 23582TIP3 H227321 10.468 4.997 9.729 -0.4220 0.6014 0.1250 23583TIP3 OH227322 11.559 1.339 11.241 0.0062 -0.4659 0.0994 23583TIP3 H127323 11.591 1.402 11.306 -0.5099 1.5241 -1.4745 23583TIP3 H227324 11.477 1.307 11.277 0.1780 -0.1076 0.8382 23584TIP3 OH227325 9.083 11.489 9.676 0.1932 0.7545 0.2931 23584TIP3 H127326 9.071 11.496 9.582 1.4705 1.8900 0.1739 23584TIP3 H227327 9.123 11.572 9.701 0.4230 0.2401 1.7451 23585TIP3 OH227328 4.711 3.324 1.828 -0.1318 0.1445 -0.0977 23585TIP3 H127329 4.782 3.310 1.892 -0.6842 -0.4371 0.3986 23585TIP3 H227330 4.719 3.417 1.804 0.4026 0.2466 0.4355 23586TIP3 OH227331 8.435 10.502 0.517 0.0799 -0.0120 0.1859 23586TIP3 H127332 8.478 10.588 0.516 2.5508 -1.1027 2.6455 23586TIP3 H227333 8.353 10.517 0.470 1.0379 3.3353 -0.7207 23587TIP3 OH227334 9.204 4.063 3.529 -0.4039 -0.0879 0.2624 23587TIP3 H127335 9.212 4.155 3.554 0.8418 -0.4125 1.1381 23587TIP3 H227336 9.115 4.039 3.556 -1.3216 1.2223 -1.3580 23588TIP3 OH227337 8.901 1.300 3.359 -0.3540 -0.0107 -0.6686 23588TIP3 H127338 8.823 1.297 3.414 -0.0918 0.6460 -0.2560 23588TIP3 H227339 8.966 1.251 3.409 -0.3541 -0.1246 -0.7798 23589TIP3 OH227340 6.805 2.348 11.147 -0.1203 -0.2813 0.4339 23589TIP3 H127341 6.889 2.348 11.102 0.5611 2.7767 1.4532 23589TIP3 H227342 6.808 2.271 11.204 1.4032 -0.9601 -0.5143 23590TIP3 OH227343 10.992 9.690 13.193 -0.0168 -0.0662 0.3992 23590TIP3 H127344 11.025 9.610 13.151 0.6997 -0.0486 0.9178 23590TIP3 H227345 11.071 9.739 13.217 -0.4344 0.3769 0.8901 23591TIP3 OH227346 9.454 2.196 0.596 -0.4279 -0.1778 -0.2524 23591TIP3 H127347 9.530 2.196 0.538 -0.2899 -0.9709 -0.0810 23591TIP3 H227348 9.449 2.286 0.628 -1.0379 0.5274 -2.1680 23592TIP3 OH227349 2.503 11.021 10.963 -0.6897 0.6082 -0.2164 23592TIP3 H127350 2.526 11.048 10.874 -1.1225 1.5510 -0.0516 23592TIP3 H227351 2.434 11.082 10.990 -0.6739 0.2335 0.7068 23593TIP3 OH227352 11.435 8.514 2.235 0.0817 0.1352 0.3478 23593TIP3 H127353 11.404 8.531 2.146 1.7407 -0.0557 -0.3052 23593TIP3 H227354 11.405 8.589 2.286 -0.3953 0.5386 -0.5097 23594TIP3 OH227355 7.876 2.090 11.352 0.2325 -0.0141 -0.1530 23594TIP3 H127356 7.788 2.123 11.370 -0.2586 -0.6828 -1.2081 23594TIP3 H227357 7.873 1.998 11.379 0.3878 -0.2120 -0.7790 23595TIP3 OH227358 5.490 3.579 9.949 0.0538 -0.5149 0.3080 23595TIP3 H127359 5.456 3.657 9.993 0.8930 -1.1389 2.1988 23595TIP3 H227360 5.411 3.529 9.926 -0.4287 -0.1876 1.1792 23596TIP3 OH227361 2.236 10.256 9.358 -0.0407 0.1801 0.4235 23596TIP3 H127362 2.251 10.185 9.295 0.3886 -0.7693 1.5589 23596TIP3 H227363 2.167 10.309 9.318 -0.6529 -1.0949 -0.2831 23597TIP3 OH227364 11.036 2.701 11.882 0.2698 -0.0866 -0.1529 23597TIP3 H127365 11.076 2.771 11.830 0.5720 1.6066 2.1926 23597TIP3 H227366 10.947 2.731 11.898 0.2406 -0.4807 0.4442 23598TIP3 OH227367 5.596 2.395 1.309 -0.2287 0.3423 0.1141 23598TIP3 H127368 5.601 2.369 1.401 -0.9696 3.2409 1.0835 23598TIP3 H227369 5.531 2.336 1.271 1.3488 -2.0516 0.9363 23599TIP3 OH227370 4.601 5.534 10.392 0.6981 -0.8894 -0.5937 23599TIP3 H127371 4.547 5.571 10.321 1.1289 -0.5089 -0.7292 23599TIP3 H227372 4.599 5.601 10.460 0.4801 -1.1536 -0.3355 23600TIP3 OH227373 8.833 6.097 1.639 -0.0326 -0.3010 -0.3259 23600TIP3 H127374 8.916 6.132 1.606 -0.9506 0.2472 -2.1960 23600TIP3 H227375 8.811 6.028 1.576 -0.7577 -0.7795 0.4447 23601TIP3 OH227376 1.847 1.225 2.076 0.1699 -0.2637 -0.1953 23601TIP3 H127377 1.914 1.273 2.126 -0.1565 0.0464 -0.0446 23601TIP3 H227378 1.816 1.288 2.011 -1.3776 0.2923 1.0127 23602TIP3 OH227379 10.975 0.432 12.175 -0.3700 -0.1830 0.5693 23602TIP3 H127380 10.892 0.473 12.200 -0.9660 -2.0537 1.8421 23602TIP3 H227381 11.031 0.440 12.252 0.9558 1.6616 -0.4953 23603TIP3 OH227382 1.350 8.645 0.750 0.0747 0.3550 -0.4928 23603TIP3 H127383 1.394 8.600 0.677 2.8575 0.5384 0.9669 23603TIP3 H227384 1.335 8.734 0.718 0.0464 0.0843 -1.2643 23604TIP3 OH227385 9.646 8.304 13.139 -0.0979 0.1468 -0.0528 23604TIP3 H127386 9.671 8.382 13.090 -0.3249 -0.8517 -1.8973 23604TIP3 H227387 9.557 8.285 13.109 0.2483 -1.2468 -0.2676 23605TIP3 OH227388 8.433 10.989 1.767 0.1435 -0.3320 0.0756 23605TIP3 H127389 8.357 10.932 1.771 0.6090 -0.9229 0.7844 23605TIP3 H227390 8.460 11.000 1.859 0.4007 0.5652 -0.0956 23606TIP3 OH227391 7.349 8.836 1.870 -0.1457 0.2997 -0.7776 23606TIP3 H127392 7.423 8.777 1.855 0.3750 1.3180 -2.5315 23606TIP3 H227393 7.278 8.797 1.819 -1.1599 -1.1234 1.5408 23607TIP3 OH227394 1.097 7.274 0.453 -0.1943 0.5560 0.0681 23607TIP3 H127395 1.021 7.281 0.396 0.2411 0.3143 -0.5587 23607TIP3 H227396 1.097 7.183 0.482 0.2829 0.3580 -0.5456 23608TIP3 OH227397 4.083 4.368 13.511 -0.2742 -0.0184 -0.0805 23608TIP3 H127398 4.034 4.439 13.469 -0.7924 -1.1442 -1.4399 23608TIP3 H227399 4.081 4.391 13.604 -0.4281 1.7397 -0.4716 23609TIP3 OH227400 4.798 4.579 1.989 -0.1091 -0.2855 -0.0864 23609TIP3 H127401 4.834 4.496 2.018 0.3356 -0.3659 -0.8351 23609TIP3 H227402 4.821 4.641 2.058 1.6328 -0.3084 -0.6078 23610TIP3 OH227403 10.949 9.662 2.363 -0.1149 0.1443 -0.0079 23610TIP3 H127404 11.023 9.608 2.336 -1.6648 -0.8467 -2.5960 23610TIP3 H227405 10.892 9.602 2.411 -0.4353 0.2547 -0.2475 23611TIP3 OH227406 9.648 7.784 0.022 0.2049 -1.0235 -0.1582 23611TIP3 H127407 9.671 7.842 -0.051 -0.7759 0.2931 0.5332 23611TIP3 H227408 9.697 7.818 0.097 0.9582 -2.1729 -0.1096 23612TIP3 OH227409 9.325 1.866 2.757 -0.3069 0.2158 0.3799 23612TIP3 H127410 9.329 1.905 2.844 0.3618 0.2603 0.3355 23612TIP3 H227411 9.333 1.772 2.773 -2.1270 0.0535 0.5026 23613TIP3 OH227412 9.110 9.955 4.029 -0.1573 -0.0131 0.3065 23613TIP3 H127413 9.200 9.988 4.039 0.1879 -0.6955 -0.4358 23613TIP3 H227414 9.107 9.922 3.940 -1.6870 1.5658 -0.2887 23614TIP3 OH227415 0.058 9.212 0.437 -0.1003 -0.1018 0.0161 23614TIP3 H127416 0.028 9.138 0.489 -1.4207 -0.4649 -1.2204 23614TIP3 H227417 0.129 9.250 0.489 -0.2728 -1.4295 1.2859 23615TIP3 OH227418 11.366 3.037 11.417 -0.4818 0.1646 0.5949 23615TIP3 H127419 11.433 2.994 11.364 -1.3580 -0.2837 -0.1777 23615TIP3 H227420 11.408 3.049 11.503 -0.0191 -1.7654 0.7005 23616TIP3 OH227421 6.257 7.261 9.909 0.3713 0.5414 -0.5167 23616TIP3 H127422 6.298 7.178 9.934 -1.6104 -0.1200 0.7858 23616TIP3 H227423 6.255 7.258 9.813 2.1980 0.0875 -0.5912 23617TIP3 OH227424 10.589 7.341 9.734 -0.1246 -0.1546 -0.1227 23617TIP3 H127425 10.647 7.396 9.788 -0.7976 0.3056 0.1522 23617TIP3 H227426 10.621 7.352 9.645 -0.9081 1.6064 -0.2423 23618TIP3 OH227427 7.620 10.425 0.946 0.3820 0.0219 -0.5918 23618TIP3 H127428 7.624 10.389 0.858 2.8572 0.8733 -0.9048 23618TIP3 H227429 7.665 10.361 1.001 0.5606 0.3956 -0.2926 23619TIP3 OH227430 10.294 8.672 8.630 -0.8153 0.0116 0.0026 23619TIP3 H127431 10.376 8.652 8.584 -1.0573 -0.8833 -0.0579 23619TIP3 H227432 10.236 8.703 8.561 -1.1319 -1.1957 -0.3007 23620TIP3 OH227433 10.676 8.425 12.056 -0.0195 0.0041 -0.2217 23620TIP3 H127434 10.740 8.398 11.989 1.8207 0.8365 1.1008 23620TIP3 H227435 10.729 8.441 12.134 -1.8463 1.0206 0.8806 23621TIP3 OH227436 4.766 10.799 11.784 -0.0714 -0.1164 -0.1102 23621TIP3 H127437 4.833 10.863 11.762 -0.6944 0.4464 -0.3913 23621TIP3 H227438 4.788 10.721 11.732 1.4529 -0.6225 1.2154 23622TIP3 OH227439 3.480 11.337 1.863 -0.3581 0.7545 0.0844 23622TIP3 H127440 3.557 11.389 1.886 -0.3827 -0.1497 2.4568 23622TIP3 H227441 3.408 11.400 1.861 0.0448 1.2253 0.2329 23623TIP3 OH227442 7.962 3.190 13.477 -0.0046 0.1597 0.1431 23623TIP3 H127443 7.881 3.157 13.439 0.0747 0.9226 -0.7213 23623TIP3 H227444 7.992 3.119 13.534 -0.7613 -0.5301 -0.2917 23624TIP3 OH227445 8.400 10.723 5.116 0.1438 -0.3610 -0.4354 23624TIP3 H127446 8.348 10.802 5.123 -1.6266 -1.5859 1.4967 23624TIP3 H227447 8.389 10.679 5.200 1.7093 -2.2940 -1.1401 23625TIP3 OH227448 8.807 0.362 1.581 0.1919 0.3397 0.1750 23625TIP3 H127449 8.793 0.453 1.557 2.0738 0.8868 0.9726 23625TIP3 H227450 8.818 0.316 1.498 -0.9821 0.7789 -0.2385 23626TIP3 OH227451 2.552 7.122 5.303 0.1821 -0.4417 0.1117 23626TIP3 H127452 2.486 7.144 5.369 0.3262 1.5630 -0.3693 23626TIP3 H227453 2.536 7.183 5.231 2.1305 -0.3533 -0.3060 23627TIP3 OH227454 9.619 4.234 10.521 -0.1943 0.0931 0.2153 23627TIP3 H127455 9.714 4.240 10.531 0.1842 -0.7288 -2.0997 23627TIP3 H227456 9.592 4.322 10.496 0.1126 0.1245 -0.0177 23628TIP3 OH227457 7.239 7.023 11.774 0.0859 0.0205 -0.0051 23628TIP3 H127458 7.268 7.099 11.824 -3.6076 1.4283 0.2518 23628TIP3 H227459 7.245 7.051 11.682 0.0021 0.0975 0.0135 23629TIP3 OH227460 10.803 5.219 2.669 -0.1879 -0.4714 0.2299 23629TIP3 H127461 10.775 5.229 2.760 0.2192 -2.3059 0.5885 23629TIP3 H227462 10.778 5.130 2.646 2.8878 -1.3088 -0.2861 23630TIP3 OH227463 2.557 10.832 13.336 -0.1559 0.9408 -0.7128 23630TIP3 H127464 2.575 10.757 13.393 1.8910 0.0563 -2.3475 23630TIP3 H227465 2.481 10.805 13.284 -1.0916 1.1415 0.5064 23631TIP3 OH227466 2.234 7.519 10.214 0.0048 -0.3362 -0.3168 23631TIP3 H127467 2.226 7.506 10.309 -1.9140 1.4570 -0.1575 23631TIP3 H227468 2.222 7.613 10.202 2.3792 -0.1812 -2.2064 23632TIP3 OH227469 10.123 5.990 10.193 0.4044 0.2401 -0.9805 23632TIP3 H127470 10.182 5.944 10.133 -0.8537 -1.8243 -0.7299 23632TIP3 H227471 10.080 5.920 10.242 -2.4703 1.6226 -1.3441 23633TIP3 OH227472 1.240 4.371 0.784 -0.0178 -0.3071 -0.1900 23633TIP3 H127473 1.267 4.287 0.821 0.0358 1.0348 3.1213 23633TIP3 H227474 1.150 4.356 0.754 0.5260 -1.8965 -1.2010 23634TIP3 OH227475 4.205 3.812 3.507 0.3318 0.4424 -0.7095 23634TIP3 H127476 4.201 3.777 3.418 -0.4233 0.6599 -0.7722 23634TIP3 H227477 4.259 3.750 3.555 0.9428 0.4464 -1.3744 23635TIP3 OH227478 1.346 8.374 4.227 0.4657 -0.2439 0.3431 23635TIP3 H127479 1.280 8.435 4.261 1.2296 0.5863 0.3522 23635TIP3 H227480 1.310 8.287 4.247 -0.7064 0.1918 0.1816 23636TIP3 OH227481 9.594 9.580 13.528 -0.2672 -0.2403 0.0329 23636TIP3 H127482 9.513 9.629 13.543 -0.8069 -1.6088 1.9962 23636TIP3 H227483 9.664 9.639 13.557 -0.7939 -0.0180 0.8901 23637TIP3 OH227484 0.541 8.613 2.479 -0.3500 0.1586 -0.3872 23637TIP3 H127485 0.472 8.598 2.415 -1.2843 1.9935 0.1502 23637TIP3 H227486 0.557 8.707 2.477 -0.6853 0.3512 2.3262 23638TIP3 OH227487 8.699 7.340 9.608 -0.3357 -0.7822 -0.4657 23638TIP3 H127488 8.662 7.286 9.538 2.6649 -2.3483 -0.9812 23638TIP3 H227489 8.721 7.422 9.566 -2.2279 -0.1516 -0.3444 23639TIP3 OH227490 5.668 6.914 11.213 -0.1222 -0.3126 -0.3986 23639TIP3 H127491 5.686 6.897 11.121 0.0764 -0.3397 -0.3564 23639TIP3 H227492 5.599 6.980 11.212 -0.3175 -0.5192 -0.5653 23640TIP3 OH227493 8.423 8.905 3.669 -0.6496 -0.5251 0.5519 23640TIP3 H127494 8.471 8.926 3.589 0.3156 1.2672 1.5380 23640TIP3 H227495 8.489 8.865 3.726 -1.1167 -0.9555 0.7964 23641TIP3 OH227496 8.685 3.663 0.764 0.2760 -0.3338 -0.2366 23641TIP3 H127497 8.724 3.686 0.848 0.1455 -2.1661 0.3610 23641TIP3 H227498 8.740 3.707 0.699 1.1824 0.0269 0.7539 23642TIP3 OH227499 0.895 9.956 2.695 0.1103 0.2529 -0.0732 23642TIP3 H127500 0.917 9.889 2.631 0.0964 -0.9554 1.1267 23642TIP3 H227501 0.800 9.966 2.688 0.2396 0.9203 -0.9691 23643TIP3 OH227502 0.624 5.723 4.294 -0.5627 -0.1506 0.0922 23643TIP3 H127503 0.607 5.759 4.381 0.4547 0.9728 -0.1495 23643TIP3 H227504 0.703 5.768 4.265 0.3791 -2.0815 -0.5334 23644TIP3 OH227505 7.468 5.461 11.458 0.6700 -0.2183 0.5665 23644TIP3 H127506 7.502 5.383 11.413 -0.2366 -0.5613 0.4522 23644TIP3 H227507 7.540 5.524 11.454 0.3298 0.1139 -2.2247 23645TIP3 OH227508 10.122 11.062 11.112 0.1556 0.3656 -0.0681 23645TIP3 H127509 10.152 11.002 11.043 1.3326 1.1491 -0.2605 23645TIP3 H227510 10.088 11.004 11.181 1.9547 -0.5802 0.0677 23646TIP3 OH227511 6.073 3.473 0.628 0.3618 -0.1500 0.5236 23646TIP3 H127512 6.049 3.390 0.586 -0.0962 0.0636 0.3563 23646TIP3 H227513 6.023 3.474 0.710 -1.0026 0.7466 -0.2851 23647TIP3 OH227514 2.267 6.992 -0.017 -0.2305 0.0424 -0.1880 23647TIP3 H127515 2.343 7.035 0.023 -1.1155 0.7822 0.7543 23647TIP3 H227516 2.254 6.913 0.035 -0.3421 0.1256 -0.0873 23648TIP3 OH227517 6.295 8.335 9.456 -0.2186 -0.2595 -0.3529 23648TIP3 H127518 6.336 8.277 9.521 1.3457 -1.3299 -2.1960 23648TIP3 H227519 6.220 8.285 9.424 -1.7513 0.7688 1.3851 23649TIP3 OH227520 8.711 0.673 0.419 0.3293 -0.3577 0.7087 23649TIP3 H127521 8.735 0.696 0.509 -1.1109 2.6750 0.4687 23649TIP3 H227522 8.793 0.678 0.370 1.2345 -2.5734 1.8423 23650TIP3 OH227523 9.347 3.404 1.125 -0.2190 0.1577 -0.3066 23650TIP3 H127524 9.254 3.414 1.145 0.1868 1.4366 1.1208 23650TIP3 H227525 9.369 3.483 1.076 0.2409 0.1560 -0.1079 23651TIP3 OH227526 1.993 2.553 1.030 -0.2620 0.4744 -0.0568 23651TIP3 H127527 1.984 2.636 1.078 3.0934 0.7029 0.4143 23651TIP3 H227528 2.037 2.577 0.949 2.1288 -0.9409 0.7271 23652TIP3 OH227529 10.947 7.254 1.035 -0.2628 -0.9041 -0.7688 23652TIP3 H127530 10.906 7.260 0.949 -0.4811 -1.8830 -0.7417 23652TIP3 H227531 10.893 7.311 1.091 0.4875 0.5612 -1.4781 23653TIP3 OH227532 10.854 4.021 4.014 0.1844 0.0236 -0.3514 23653TIP3 H127533 10.861 3.940 3.963 2.0610 0.2409 -0.5012 23653TIP3 H227534 10.841 3.990 4.104 -1.0725 -0.3835 -0.6477 23654TIP3 OH227535 9.959 0.188 9.304 0.0043 -0.0290 0.4035 23654TIP3 H127536 9.900 0.117 9.280 -0.5449 0.4306 0.3885 23654TIP3 H227537 10.019 0.197 9.230 -0.9761 0.6312 -0.3265 23655TIP3 OH227538 8.696 9.072 11.699 0.0758 0.5027 0.1760 23655TIP3 H127539 8.630 9.139 11.718 -0.3460 0.7780 -1.9943 23655TIP3 H227540 8.646 9.000 11.659 0.7783 -0.3646 0.8179 23656TIP3 OH227541 6.941 0.948 0.853 0.2077 0.3824 -0.0052 23656TIP3 H127542 7.028 0.942 0.892 0.8109 -0.0492 -1.3482 23656TIP3 H227543 6.885 0.984 0.923 1.2065 -0.4054 1.2317 23657TIP3 OH227544 10.325 5.728 2.619 -0.1226 -0.2674 -0.4584 23657TIP3 H127545 10.333 5.698 2.710 1.0075 2.0815 0.2875 23657TIP3 H227546 10.301 5.649 2.570 -0.9264 -1.5720 1.8745 23658TIP3 OH227547 7.756 7.869 1.079 -0.3475 0.6791 0.1826 23658TIP3 H127548 7.697 7.834 1.011 1.9992 -0.2028 -1.5590 23658TIP3 H227549 7.808 7.935 1.033 -1.5231 3.2430 2.2895 23659TIP3 OH227550 0.129 9.118 9.930 -0.1703 0.0824 0.3765 23659TIP3 H127551 0.120 9.180 10.002 1.1913 0.6571 0.0893 23659TIP3 H227552 0.115 9.032 9.970 -2.5353 0.5522 0.6969 23660TIP3 OH227553 2.461 4.332 13.056 -0.1435 0.0538 0.5512 23660TIP3 H127554 2.373 4.302 13.033 -0.3006 -0.5836 1.8895 23660TIP3 H227555 2.513 4.252 13.062 0.3555 0.3687 0.4728 23661TIP3 OH227556 2.433 10.565 1.672 -0.1530 -0.9054 -0.5315 23661TIP3 H127557 2.467 10.527 1.592 1.8334 0.8209 -0.5742 23661TIP3 H227558 2.360 10.620 1.643 1.7869 1.2974 -1.5130 23662TIP3 OH227559 1.186 1.753 2.378 0.1372 0.7160 -0.4937 23662TIP3 H127560 1.249 1.691 2.415 0.0061 0.9570 0.1478 23662TIP3 H227561 1.165 1.812 2.450 0.2744 1.5343 -1.1044 23663TIP3 OH227562 10.490 10.737 2.708 -0.4546 -0.0406 0.1627 23663TIP3 H127563 10.410 10.781 2.735 -0.1505 -0.1063 1.2317 23663TIP3 H227564 10.496 10.753 2.614 -2.4339 -1.2057 -0.2113 23664TIP3 OH227565 8.489 0.066 8.726 -0.2423 0.3836 -0.4511 23664TIP3 H127566 8.502 -0.025 8.752 1.4559 1.0124 1.2171 23664TIP3 H227567 8.554 0.081 8.658 0.1837 0.5936 -0.0064 23665TIP3 OH227568 2.786 5.435 2.627 0.1360 -0.3705 0.5195 23665TIP3 H127569 2.724 5.479 2.685 0.7394 -0.1745 1.0288 23665TIP3 H227570 2.835 5.376 2.684 -0.1576 -1.1626 -0.0271 23666TIP3 OH227571 2.018 8.070 11.474 -0.0811 0.3224 0.3015 23666TIP3 H127572 2.105 8.032 11.463 -0.0383 -0.2017 2.1662 23666TIP3 H227573 2.032 8.164 11.464 1.2083 0.4959 2.9716 23667TIP3 OH227574 9.869 8.068 10.699 0.1264 0.0620 0.3237 23667TIP3 H127575 9.868 8.080 10.604 0.7804 -1.0677 0.1548 23667TIP3 H227576 9.811 8.137 10.732 0.4008 0.8871 -0.8329 23668TIP3 OH227577 9.684 5.035 12.856 -0.5219 0.0610 -0.9687 23668TIP3 H127578 9.737 5.001 12.784 0.4158 0.8518 -0.6680 23668TIP3 H227579 9.744 5.039 12.931 -0.7971 1.6495 -0.8056 23669TIP3 OH227580 2.177 4.637 0.295 0.0293 0.0686 0.5669 23669TIP3 H127581 2.236 4.566 0.268 -1.5725 -1.9197 2.0177 23669TIP3 H227582 2.131 4.661 0.215 1.9405 0.9084 -0.3651 23670TIP3 OH227583 11.430 0.144 9.210 0.5843 0.7967 0.1393 23670TIP3 H127584 11.521 0.115 9.217 0.6561 1.0480 0.2643 23670TIP3 H227585 11.416 0.160 9.116 0.6072 0.5574 0.0963 23671TIP3 OH227586 7.380 3.744 13.393 0.3129 0.1132 0.5771 23671TIP3 H127587 7.307 3.699 13.349 -1.6812 3.4213 0.1857 23671TIP3 H227588 7.458 3.704 13.356 -1.3010 -1.2133 -1.6520 23672TIP3 OH227589 6.049 3.615 10.057 0.4789 -0.0970 -0.3171 23672TIP3 H127590 5.992 3.624 9.980 -0.1267 1.1372 0.2628 23672TIP3 H227591 6.120 3.558 10.027 0.2240 0.3205 -1.7836 23673TIP3 OH227592 9.342 10.654 2.327 -0.5161 0.4567 -0.7186 23673TIP3 H127593 9.418 10.671 2.383 -0.4815 -0.4937 -0.4589 23673TIP3 H227594 9.268 10.650 2.388 -0.7807 1.3813 -0.9710 23674TIP3 OH227595 7.305 8.940 11.790 0.8746 0.2661 0.1956 23674TIP3 H127596 7.243 8.978 11.852 -0.6934 -0.2512 -1.0009 23674TIP3 H227597 7.337 9.014 11.739 -0.9372 0.2648 -1.0444 23675TIP3 OH227598 2.641 5.262 1.087 -0.0077 -0.2755 -0.0215 23675TIP3 H127599 2.601 5.347 1.068 2.3972 0.7479 -0.7997 23675TIP3 H227600 2.570 5.199 1.072 -1.9992 1.5726 1.0172 23676TIP3 OH227601 11.117 7.738 13.482 -0.2450 0.2591 0.0894 23676TIP3 H127602 11.153 7.781 13.560 1.0196 0.6282 -0.6781 23676TIP3 H227603 11.172 7.661 13.470 -0.2218 0.3880 -0.6452 23677TIP3 OH227604 6.690 2.271 2.564 -0.7017 0.2235 0.4577 23677TIP3 H127605 6.747 2.348 2.568 -0.7660 0.2345 1.9116 23677TIP3 H227606 6.701 2.229 2.650 -1.2876 -0.9391 -0.0094 23678TIP3 OH227607 3.230 7.524 0.632 -0.1783 -0.4862 0.2961 23678TIP3 H127608 3.167 7.564 0.692 1.1606 1.3581 0.5558 23678TIP3 H227609 3.292 7.479 0.689 0.9168 1.0064 0.3495 23679TIP3 OH227610 1.983 11.271 4.680 -0.7598 -0.6152 0.1388 23679TIP3 H127611 2.024 11.292 4.764 -0.7462 -0.9471 0.2137 23679TIP3 H227612 2.037 11.200 4.645 -0.5798 -0.2749 -0.2897 23680TIP3 OH227613 6.186 8.744 1.110 -0.3207 -0.0700 -0.0032 23680TIP3 H127614 6.217 8.654 1.110 -1.9215 -0.6588 -0.8507 23680TIP3 H227615 6.101 8.741 1.066 0.1420 2.0397 -1.2303 23681TIP3 OH227616 2.669 5.290 8.523 -0.2109 -0.6208 0.3452 23681TIP3 H127617 2.639 5.373 8.560 0.4976 0.1827 -0.8031 23681TIP3 H227618 2.596 5.261 8.468 -0.3847 -0.6711 0.5991 23682TIP3 OH227619 10.780 7.945 9.555 0.7165 -0.0896 0.3892 23682TIP3 H127620 10.870 7.975 9.561 1.2147 -1.4406 -0.1298 23682TIP3 H227621 10.781 7.877 9.488 0.1496 -2.9600 3.0519 23683TIP3 OH227622 9.445 0.587 11.750 -0.6905 -0.1396 0.2932 23683TIP3 H127623 9.427 0.541 11.667 -1.4302 1.0072 -0.2044 23683TIP3 H227624 9.513 0.651 11.728 0.3829 -0.9860 1.0011 23684TIP3 OH227625 0.416 6.965 11.366 0.5834 -0.5801 0.1561 23684TIP3 H127626 0.455 7.052 11.361 3.0989 -1.5799 1.0341 23684TIP3 H227627 0.344 6.974 11.429 0.1020 1.0446 -0.5592 23685TIP3 OH227628 8.241 4.522 0.374 0.7952 0.2997 0.1274 23685TIP3 H127629 8.258 4.497 0.464 0.6662 1.9996 0.6557 23685TIP3 H227630 8.221 4.440 0.329 1.3782 -0.6269 1.5131 23686TIP3 OH227631 6.057 11.509 3.547 0.4845 0.1634 0.1218 23686TIP3 H127632 6.143 11.506 3.589 0.4059 1.7471 0.4730 23686TIP3 H227633 6.076 11.515 3.454 0.7382 -0.1454 0.1516 23687TIP3 OH227634 10.245 11.561 2.789 0.1781 0.0546 -0.1090 23687TIP3 H127635 10.331 11.603 2.779 0.6120 -0.7850 0.0490 23687TIP3 H227636 10.251 11.481 2.738 0.5049 -1.4927 2.2123 23688TIP3 OH227637 3.502 6.671 12.868 0.0406 -0.0959 -0.4572 23688TIP3 H127638 3.488 6.721 12.948 -0.3407 -0.5754 -0.2208 23688TIP3 H227639 3.421 6.682 12.818 -0.2007 -0.7689 -0.2349 23689TIP3 OH227640 11.020 8.651 1.890 -0.2425 0.0300 0.4398 23689TIP3 H127641 10.989 8.624 1.803 -0.1132 0.6731 0.1888 23689TIP3 H227642 10.965 8.726 1.912 0.1230 0.2330 0.6574 23690TIP3 OH227643 9.339 5.493 0.644 0.3873 -0.3908 1.0575 23690TIP3 H127644 9.325 5.401 0.621 1.2853 -0.7853 2.0427 23690TIP3 H227645 9.397 5.526 0.576 -0.4716 -0.3485 0.3189 23691TIP3 OH227646 9.300 7.930 4.903 0.4070 0.5742 -0.0591 23691TIP3 H127647 9.303 7.983 4.982 1.7268 0.3626 0.0506 23691TIP3 H227648 9.286 7.994 4.832 1.3228 1.0165 0.1399 23692TIP3 OH227649 7.299 3.151 2.930 0.0805 -0.2659 0.4636 23692TIP3 H127650 7.368 3.165 2.865 -0.7345 -2.1662 -0.9301 23692TIP3 H227651 7.341 3.098 2.998 -0.1778 -2.3010 -0.8807 23693TIP3 OH227652 4.796 9.280 11.950 -0.1130 -0.1753 -0.0208 23693TIP3 H127653 4.841 9.290 11.866 -0.5717 -2.0106 -0.5367 23693TIP3 H227654 4.760 9.191 11.947 -1.0076 0.0913 1.7093 23694TIP3 OH227655 9.728 5.021 2.956 0.0044 0.0496 -0.2398 23694TIP3 H127656 9.815 5.036 2.919 0.8692 -0.4787 1.4533 23694TIP3 H227657 9.679 4.978 2.886 1.9247 -2.0281 -0.4295 23695TIP3 OH227658 2.243 8.398 12.357 0.2335 0.0529 0.0088 23695TIP3 H127659 2.195 8.431 12.433 0.1166 1.2292 -0.5537 23695TIP3 H227660 2.296 8.327 12.391 -0.9289 -0.4197 0.9084 23696TIP3 OH227661 7.618 5.646 2.597 -0.2820 -0.0481 -0.1326 23696TIP3 H127662 7.704 5.674 2.565 0.7534 1.2572 3.2704 23696TIP3 H227663 7.625 5.550 2.601 0.5399 -0.0437 -1.1252 23697TIP3 OH227664 1.541 8.057 9.355 0.2825 -0.4064 0.4143 23697TIP3 H127665 1.560 7.980 9.409 -0.2130 0.2774 1.5963 23697TIP3 H227666 1.553 8.131 9.414 1.1184 0.4633 -0.8064 23698TIP3 OH227667 8.042 4.581 12.572 -0.8360 0.4068 -0.0049 23698TIP3 H127668 8.090 4.524 12.632 -0.1894 0.4499 -0.4707 23698TIP3 H227669 8.068 4.670 12.597 0.2347 0.3973 -0.9745 23699TIP3 OH227670 7.607 3.862 0.253 -0.1526 -0.2046 -0.0069 23699TIP3 H127671 7.562 3.904 0.180 0.7124 -1.4458 -1.3011 23699TIP3 H227672 7.537 3.836 0.313 -1.0349 -0.6827 -1.2142 23700TIP3 OH227673 4.229 1.093 12.284 0.0687 -0.0778 0.1086 23700TIP3 H127674 4.138 1.123 12.289 -0.3617 -0.8860 -1.7538 23700TIP3 H227675 4.240 1.037 12.361 -0.6529 0.9123 0.9562 23701TIP3 OH227676 2.777 5.760 10.041 0.4866 0.1613 0.0935 23701TIP3 H127677 2.733 5.842 10.018 0.5083 0.3136 0.5742 23701TIP3 H227678 2.864 5.767 10.002 -0.3264 -0.7069 -2.0036 23702TIP3 OH227679 1.274 7.789 8.443 0.1050 0.3015 0.2917 23702TIP3 H127680 1.214 7.734 8.495 0.5553 0.0450 0.5531 23702TIP3 H227681 1.224 7.813 8.366 0.4035 -1.8104 -0.6233 23703TIP3 OH227682 0.407 2.096 9.967 0.5526 0.1449 0.0374 23703TIP3 H127683 0.388 2.118 10.058 -1.0352 -3.1903 0.6434 23703TIP3 H227684 0.502 2.101 9.961 0.7329 0.0127 2.0236 23704TIP3 OH227685 9.966 7.386 1.046 0.1504 -0.2892 0.3587 23704TIP3 H127686 9.954 7.373 0.952 0.7981 -2.7137 0.5480 23704TIP3 H227687 9.883 7.361 1.085 -0.2380 1.0580 0.4426 23705TIP3 OH227688 3.634 10.645 2.156 0.0879 -0.2839 -0.9536 23705TIP3 H127689 3.595 10.685 2.079 1.1409 1.7209 -0.5242 23705TIP3 H227690 3.579 10.569 2.174 -2.6965 1.4870 -1.2767 23706TIP3 OH227691 8.354 10.649 9.415 -0.2109 -0.0394 0.2065 23706TIP3 H127692 8.330 10.698 9.336 0.9859 0.1430 -0.0680 23706TIP3 H227693 8.354 10.558 9.388 -0.4425 -0.0264 0.1647 23707TIP3 OH227694 1.960 10.094 8.475 -0.2437 -0.0637 -0.1953 23707TIP3 H127695 1.954 10.019 8.534 -2.1270 -0.8760 -1.3349 23707TIP3 H227696 2.014 10.064 8.402 1.9851 0.9051 0.9177 23708TIP3 OH227697 1.381 2.405 4.280 0.4784 -0.1410 0.0327 23708TIP3 H127698 1.432 2.422 4.201 0.6580 0.4533 0.2715 23708TIP3 H227699 1.335 2.487 4.297 -2.3424 -1.2598 -1.4387 23709TIP3 OH227700 10.076 1.328 11.141 0.4950 -0.7197 -0.3947 23709TIP3 H127701 9.993 1.339 11.095 -0.5076 -0.6718 1.3592 23709TIP3 H227702 10.119 1.413 11.134 -0.2221 -0.3316 -0.1399 23710TIP3 OH227703 1.143 1.405 2.517 0.0987 -0.0789 0.1877 23710TIP3 H127704 1.067 1.440 2.471 0.8759 1.6064 0.1334 23710TIP3 H227705 1.160 1.321 2.475 -0.4150 0.5170 -1.2489 23711TIP3 OH227706 5.198 9.029 1.640 -0.3862 0.1474 0.0653 23711TIP3 H127707 5.273 9.000 1.589 -0.1262 0.4064 0.3002 23711TIP3 H227708 5.123 9.015 1.582 -0.0691 0.6827 -0.4936 23712TIP3 OH227709 9.410 9.203 1.412 -0.6176 -0.1805 0.1931 23712TIP3 H127710 9.493 9.245 1.389 -0.4112 -0.7501 -0.1099 23712TIP3 H227711 9.356 9.212 1.333 0.3703 -2.8447 -0.8967 23713TIP3 OH227712 0.247 8.018 10.864 -0.1253 0.2684 -0.7169 23713TIP3 H127713 0.331 7.987 10.831 1.1702 2.8604 -0.1560 23713TIP3 H227714 0.217 8.081 10.798 -1.1401 0.1000 -0.4354 23714TIP3 OH227715 9.912 6.461 1.080 -0.0937 -0.2309 -0.1831 23714TIP3 H127716 9.896 6.537 1.023 -0.0785 -0.6118 -0.7043 23714TIP3 H227717 10.004 6.468 1.104 -0.0196 -0.2418 -0.4632 23715TIP3 OH227718 5.841 6.811 0.537 0.7159 0.8961 0.1095 23715TIP3 H127719 5.760 6.801 0.487 0.5448 -0.9886 0.6977 23715TIP3 H227720 5.812 6.822 0.628 1.0881 1.5935 0.1482 23716TIP3 OH227721 1.887 9.497 10.003 -0.4390 -0.2624 -0.0407 23716TIP3 H127722 1.936 9.559 10.056 -1.0343 0.5548 -0.4294 23716TIP3 H227723 1.916 9.411 10.035 2.4936 0.1096 -1.3539 23717TIP3 OH227724 4.588 3.868 12.364 0.2803 -0.2050 0.3469 23717TIP3 H127725 4.565 3.818 12.286 0.5989 -0.3613 0.3537 23717TIP3 H227726 4.533 3.831 12.433 -1.9201 1.6109 -0.2982 23718TIP3 OH227727 4.998 2.175 3.052 -0.1290 0.3995 0.0857 23718TIP3 H127728 4.911 2.209 3.030 0.2398 0.1290 -2.0018 23718TIP3 H227729 5.056 2.250 3.043 0.1736 0.0585 -0.9400 23719TIP3 OH227730 1.659 6.113 11.040 -0.1998 0.3394 -0.1366 23719TIP3 H127731 1.603 6.124 11.117 -1.0536 0.6975 -0.7895 23719TIP3 H227732 1.688 6.202 11.017 -0.2568 0.2806 -0.4480 23720TIP3 OH227733 9.900 5.263 2.935 -0.0837 -0.4164 0.4519 23720TIP3 H127734 9.903 5.348 2.893 0.7537 -0.8719 -0.4391 23720TIP3 H227735 9.937 5.202 2.871 0.8236 -1.2027 1.6669 23721TIP3 OH227736 2.438 1.584 9.048 0.4104 -0.3789 0.5103 23721TIP3 H127737 2.490 1.594 9.128 0.0939 1.5663 0.5068 23721TIP3 H227738 2.353 1.552 9.078 0.4488 -0.1234 0.8917 23722TIP3 OH227739 10.817 11.092 13.272 -0.2330 -0.6171 0.2345 23722TIP3 H127740 10.810 11.114 13.179 -0.9015 0.7213 0.5731 23722TIP3 H227741 10.908 11.068 13.284 0.6292 2.0858 -0.2275 23723TIP3 OH227742 1.410 3.147 9.678 0.1265 -0.2904 -0.0075 23723TIP3 H127743 1.426 3.148 9.583 0.7524 0.1993 0.0980 23723TIP3 H227744 1.463 3.074 9.710 0.2314 -0.2018 0.0197 23724TIP3 OH227745 6.003 1.909 9.546 -0.2843 -0.2900 0.3925 23724TIP3 H127746 6.058 1.844 9.588 -0.3724 -0.5169 0.1520 23724TIP3 H227747 5.924 1.861 9.519 1.3755 -1.0901 -3.6706 23725TIP3 OH227748 7.922 1.057 0.860 -0.4004 -0.1946 0.5710 23725TIP3 H127749 7.832 1.025 0.867 -0.2442 -0.5151 1.2105 23725TIP3 H227750 7.914 1.151 0.847 -0.8285 -0.2426 0.4770 23726TIP3 OH227751 6.642 8.757 13.321 0.8316 -0.4649 -0.0079 23726TIP3 H127752 6.735 8.737 13.324 0.4133 -2.4973 1.5922 23726TIP3 H227753 6.607 8.699 13.253 0.3642 -1.7422 1.2713 23727TIP3 OH227754 9.109 9.343 2.062 0.7560 0.2132 -0.0245 23727TIP3 H127755 9.022 9.359 2.026 0.9933 -0.4746 -0.9281 23727TIP3 H227756 9.165 9.327 1.986 1.0605 -2.2868 0.6308 23728TIP3 OH227757 8.394 5.009 9.246 -0.1145 -0.2935 -0.0236 23728TIP3 H127758 8.434 5.045 9.167 -0.9716 1.8266 0.4141 23728TIP3 H227759 8.469 4.985 9.302 0.7048 2.9224 0.5014 23729TIP3 OH227760 2.187 5.980 9.387 0.2927 0.1954 -0.4836 23729TIP3 H127761 2.126 5.979 9.313 -1.6460 1.0426 1.0096 23729TIP3 H227762 2.144 5.927 9.454 1.5737 0.1876 0.3696 23730TIP3 OH227763 1.145 11.136 12.682 -0.0184 -0.3938 -0.2764 23730TIP3 H127764 1.183 11.107 12.765 0.5279 0.0067 -0.3806 23730TIP3 H227765 1.211 11.112 12.617 -0.3385 -0.4895 -0.5641 23731TIP3 OH227766 1.793 0.431 13.262 -0.4273 0.0060 -0.4860 23731TIP3 H127767 1.752 0.500 13.314 -0.1582 -0.3084 0.1562 23731TIP3 H227768 1.856 0.390 13.321 0.8320 0.4717 -1.4401 23732TIP3 OH227769 6.743 11.162 4.011 -0.7963 -0.3214 -0.1032 23732TIP3 H127770 6.782 11.243 4.046 -1.5499 -0.0560 0.1472 23732TIP3 H227771 6.793 11.092 4.053 -0.7259 0.0102 0.3771 23733TIP3 OH227772 6.427 7.760 12.264 -1.0025 0.2561 -0.7250 23733TIP3 H127773 6.408 7.795 12.177 -1.0308 2.1926 0.0128 23733TIP3 H227774 6.379 7.677 12.267 -1.5141 0.4571 -2.3186 23734TIP3 OH227775 9.466 5.080 3.854 0.3783 0.3942 0.1433 23734TIP3 H127776 9.464 5.158 3.909 0.3140 0.8893 -0.5406 23734TIP3 H227777 9.395 5.025 3.886 0.2169 0.7682 0.4215 23735TIP3 OH227778 10.070 6.266 0.662 0.1450 0.3151 -0.1557 23735TIP3 H127779 9.976 6.261 0.683 0.3910 -1.1914 0.7949 23735TIP3 H227780 10.114 6.244 0.744 1.3044 -0.3415 -0.9208 23736TIP3 OH227781 7.888 9.587 2.378 -0.1020 -0.3039 0.1918 23736TIP3 H127782 7.936 9.525 2.324 -0.4074 -2.5858 2.3544 23736TIP3 H227783 7.930 9.582 2.464 -0.9864 1.5199 0.7819 23737TIP3 OH227784 9.109 9.370 9.363 -0.7700 0.1668 -0.0917 23737TIP3 H127785 9.178 9.305 9.351 -1.1941 -0.4581 0.7683 23737TIP3 H227786 9.080 9.359 9.453 -1.3468 1.0636 -0.1509 23738TIP3 OH227787 11.047 3.815 12.105 -0.1804 -0.6505 -0.1186 23738TIP3 H127788 11.126 3.866 12.124 -1.0726 0.7229 0.0554 23738TIP3 H227789 11.013 3.791 12.191 -0.5445 -0.2840 -0.1582 23739TIP3 OH227790 5.815 0.916 8.558 -0.2336 -0.2306 -0.7164 23739TIP3 H127791 5.778 0.876 8.479 -2.2541 0.8891 -0.4281 23739TIP3 H227792 5.871 0.987 8.525 0.9956 -1.3640 -1.1506 23740TIP3 OH227793 1.023 10.466 1.760 0.1088 0.1299 0.4189 23740TIP3 H127794 0.938 10.447 1.798 -0.0358 -1.8969 -0.7912 23740TIP3 H227795 1.068 10.381 1.757 0.5149 0.3333 -2.8600 23741TIP3 OH227796 4.350 5.261 4.557 0.9454 -0.2317 -0.4841 23741TIP3 H127797 4.351 5.354 4.534 0.8221 0.1023 0.7892 23741TIP3 H227798 4.300 5.220 4.486 -0.3209 0.8995 -0.3006 23742TIP3 OH227799 4.410 5.183 1.957 -0.0693 -0.2898 -0.0158 23742TIP3 H127800 4.451 5.101 1.930 -0.1552 -0.5071 0.5037 23742TIP3 H227801 4.323 5.181 1.916 0.0825 -0.2663 -0.3395 23743TIP3 OH227802 3.335 0.269 9.944 0.3114 -0.0285 0.3729 23743TIP3 H127803 3.267 0.301 10.004 0.6995 1.2343 0.1794 23743TIP3 H227804 3.314 0.309 9.860 1.8605 1.3105 0.5475 23744TIP3 OH227805 6.450 6.577 1.061 -0.2631 -0.1809 -0.1766 23744TIP3 H127806 6.394 6.509 1.097 0.7997 -2.5928 -2.7318 23744TIP3 H227807 6.528 6.531 1.030 1.7727 2.6120 0.3817 23745TIP3 OH227808 2.606 2.484 11.323 -0.0910 0.3316 0.5177 23745TIP3 H127809 2.696 2.458 11.304 -0.1469 -0.1877 0.9409 23745TIP3 H227810 2.605 2.579 11.310 0.2999 0.2259 -0.3258 23746TIP3 OH227811 0.637 11.362 8.492 -0.2470 0.3775 0.1961 23746TIP3 H127812 0.556 11.335 8.448 0.7697 -2.2372 -0.2752 23746TIP3 H227813 0.706 11.339 8.430 1.0160 -0.1500 1.7398 23747TIP3 OH227814 7.741 0.156 1.839 -0.3588 0.3030 0.3747 23747TIP3 H127815 7.746 0.065 1.809 0.3096 0.4726 -0.0618 23747TIP3 H227816 7.758 0.152 1.933 -2.6551 -0.2629 0.8342 23748TIP3 OH227817 2.559 10.965 1.374 0.0905 -0.2890 -0.0458 23748TIP3 H127818 2.511 10.998 1.450 2.1781 -0.2800 1.3254 23748TIP3 H227819 2.598 11.043 1.334 0.4623 -0.4994 -0.0920 23749TIP3 OH227820 9.969 2.682 9.630 -0.2716 0.5193 0.1181 23749TIP3 H127821 9.959 2.595 9.669 1.6286 1.5435 3.2616 23749TIP3 H227822 9.886 2.726 9.649 -0.6799 -0.1026 -0.1760 23750TIP3 OH227823 3.446 5.750 1.514 -0.1062 0.3498 -0.1477 23750TIP3 H127824 3.445 5.815 1.443 -2.3001 -0.2688 -0.7351 23750TIP3 H227825 3.440 5.666 1.469 0.7094 -0.1718 0.7046 23751TIP3 OH227826 9.739 9.785 10.176 -0.0740 -1.0719 0.4603 23751TIP3 H127827 9.799 9.749 10.240 1.1116 -3.1701 -1.6531 23751TIP3 H227828 9.714 9.710 10.122 -0.1980 0.6831 -2.1236 23752TIP3 OH227829 2.885 10.823 2.177 -0.1248 0.1988 0.1462 23752TIP3 H127830 2.881 10.754 2.111 0.3009 -1.8344 2.1135 23752TIP3 H227831 2.793 10.837 2.202 -0.4681 2.1058 -1.8410 23753TIP3 OH227832 8.353 4.589 11.831 -0.1593 0.2414 -0.5285 23753TIP3 H127833 8.362 4.536 11.752 -1.2366 -0.9373 0.1198 23753TIP3 H227834 8.267 4.567 11.867 0.3236 0.6903 1.0177 23754TIP3 OH227835 7.802 10.210 1.078 -0.0893 -0.9468 1.0521 23754TIP3 H127836 7.828 10.253 1.160 -0.3407 1.5842 -0.1029 23754TIP3 H227837 7.883 10.203 1.028 -0.2411 -0.7747 0.7824 23755TIP3 OH227838 3.768 8.607 13.082 -0.4616 0.2445 0.5626 23755TIP3 H127839 3.673 8.609 13.069 -0.3599 1.7457 -0.0828 23755TIP3 H227840 3.805 8.628 12.997 0.4688 -0.2067 0.8363 23756TIP3 OH227841 8.922 8.311 10.962 0.2369 0.0827 0.7595 23756TIP3 H127842 8.935 8.379 11.028 -0.7157 -0.7254 1.8382 23756TIP3 H227843 8.831 8.322 10.935 -0.4159 -1.6257 2.0411 23757TIP3 OH227844 8.338 0.888 11.953 0.2961 0.1569 0.0057 23757TIP3 H127845 8.414 0.844 11.990 -0.5712 -1.3724 0.0643 23757TIP3 H227846 8.314 0.834 11.878 -1.2848 0.0753 0.5366 23758TIP3 OH227847 3.508 2.060 11.473 0.3663 0.0006 -0.1362 23758TIP3 H127848 3.416 2.084 11.475 0.4547 0.3012 0.4215 23758TIP3 H227849 3.508 1.964 11.478 0.0961 0.0174 0.1706 23759TIP3 OH227850 1.213 2.641 2.668 0.0819 -0.2601 -0.6458 23759TIP3 H127851 1.200 2.735 2.674 0.5967 -0.1609 -1.0613 23759TIP3 H227852 1.282 2.622 2.732 -0.2174 -0.3973 -0.3608 23760TIP3 OH227853 0.621 1.405 4.704 0.4797 0.2951 -0.0154 23760TIP3 H127854 0.651 1.336 4.763 2.2075 0.4830 -0.6043 23760TIP3 H227855 0.694 1.417 4.642 -1.3855 -0.1970 -2.4756 23761TIP3 OH227856 1.169 0.874 11.513 0.2799 0.7033 0.1015 23761TIP3 H127857 1.100 0.934 11.483 2.2879 2.1838 -1.9286 23761TIP3 H227858 1.211 0.844 11.432 2.7617 0.8205 1.2511 23762TIP3 OH227859 7.863 9.738 3.373 -0.8471 -0.3590 0.2772 23762TIP3 H127860 7.949 9.699 3.359 -0.6407 0.4887 -0.9730 23762TIP3 H227861 7.810 9.705 3.300 -0.5564 1.9492 -1.0740 23763TIP3 OH227862 5.634 9.244 4.194 -0.3904 -0.6167 0.0041 23763TIP3 H127863 5.637 9.298 4.273 -0.2864 1.0166 -1.0689 23763TIP3 H227864 5.545 9.208 4.194 -1.2879 1.4532 -0.4267 23764TIP3 OH227865 5.387 6.690 2.593 -0.5130 -0.5465 -0.3941 23764TIP3 H127866 5.313 6.636 2.623 0.3538 -1.2519 0.5413 23764TIP3 H227867 5.438 6.631 2.537 -0.2821 -0.2708 -0.4743 23765TIP3 OH227868 3.506 4.091 1.498 -0.1822 0.6302 -0.0059 23765TIP3 H127869 3.440 4.134 1.445 -1.1126 1.7429 1.9655 23765TIP3 H227870 3.586 4.141 1.482 -0.2451 0.4672 -0.9068 23766TIP3 OH227871 9.695 4.795 13.082 0.0576 -0.0564 -0.3148 23766TIP3 H127872 9.773 4.851 13.082 -0.2511 0.3906 0.7793 23766TIP3 H227873 9.694 4.755 13.168 0.5176 -2.1485 -1.2279 23767TIP3 OH227874 8.755 8.591 12.831 0.2229 0.0029 0.1027 23767TIP3 H127875 8.706 8.514 12.860 1.5006 -0.6787 0.5526 23767TIP3 H227876 8.707 8.624 12.755 -1.0409 -0.4808 0.6684 23768TIP3 OH227877 8.630 4.270 8.769 0.0377 0.3331 0.1758 23768TIP3 H127878 8.541 4.304 8.762 0.0298 0.2870 0.0449 23768TIP3 H227879 8.626 4.207 8.842 0.1130 0.7895 0.5813 23769TIP3 OH227880 7.570 9.920 11.752 0.5332 -0.2474 -0.3405 23769TIP3 H127881 7.593 9.832 11.722 1.2722 -0.0954 -0.2386 23769TIP3 H227882 7.653 9.966 11.758 0.3802 -0.1391 1.5245 23770TIP3 OH227883 8.549 7.940 9.112 0.2624 0.0675 -0.3610 23770TIP3 H127884 8.455 7.944 9.132 0.0444 -0.1798 -1.3230 23770TIP3 H227885 8.554 7.935 9.017 1.2483 -0.2592 -0.3048 23771TIP3 OH227886 10.486 9.665 9.174 0.0821 -0.0413 0.1826 23771TIP3 H127887 10.457 9.585 9.130 0.8564 0.0096 -0.4427 23771TIP3 H227888 10.536 9.634 9.250 1.5262 -0.1966 -0.7964 23772TIP3 OH227889 4.001 0.454 11.974 0.5715 -0.0363 -0.2484 23772TIP3 H127890 3.975 0.507 11.898 -0.8038 -0.6848 -0.2461 23772TIP3 H227891 3.973 0.505 12.050 1.0146 0.1273 -0.1889 23773TIP3 OH227892 2.666 6.668 10.103 -0.5241 -0.0856 -0.0932 23773TIP3 H127893 2.703 6.749 10.140 0.9395 0.0462 -1.7531 23773TIP3 H227894 2.664 6.607 10.177 0.3310 0.8255 0.7130 23774TIP3 OH227895 1.647 4.634 9.549 -0.3846 0.1968 -0.1321 23774TIP3 H127896 1.699 4.708 9.580 0.0402 -0.3092 0.3786 23774TIP3 H227897 1.608 4.665 9.467 -0.0591 0.9168 -0.0222 23775TIP3 OH227898 2.687 4.665 2.009 -0.1189 0.6023 -0.3773 23775TIP3 H127899 2.739 4.637 1.934 -1.9813 0.8341 -1.8321 23775TIP3 H227900 2.674 4.586 2.060 1.5726 0.5341 0.0161 23776TIP3 OH227901 6.325 10.592 3.238 -0.0968 0.0066 -0.3257 23776TIP3 H127902 6.391 10.531 3.206 0.3967 0.3997 -0.0836 23776TIP3 H227903 6.373 10.648 3.300 -0.2699 1.3278 -1.3422 23777TIP3 OH227904 11.331 3.468 10.919 -0.3641 -0.0470 0.7900 23777TIP3 H127905 11.399 3.535 10.930 -1.5500 1.4320 -0.4173 23777TIP3 H227906 11.306 3.475 10.827 -3.1821 0.5326 1.5198 23778TIP3 OH227907 10.239 8.543 0.162 0.3569 0.0420 0.6443 23778TIP3 H127908 10.251 8.568 0.071 0.4824 -1.1842 0.2987 23778TIP3 H227909 10.237 8.447 0.160 -1.0869 0.0083 1.7352 23779TIP3 OH227910 5.898 7.590 8.733 -0.5825 -1.0498 -0.0174 23779TIP3 H127911 5.812 7.632 8.732 -0.4168 -0.6150 1.6545 23779TIP3 H227912 5.918 7.574 8.640 -1.1216 1.6006 -0.6892 23780TIP3 OH227913 0.462 0.412 3.717 0.1415 -0.3401 0.5110 23780TIP3 H127914 0.404 0.477 3.756 -1.9406 -1.3791 -0.6625 23780TIP3 H227915 0.546 0.457 3.708 -0.3792 1.1757 2.4505 23781TIP3 OH227916 0.186 6.050 9.390 0.1309 0.4771 0.1799 23781TIP3 H127917 0.176 6.075 9.298 -0.1526 1.2399 0.4057 23781TIP3 H227918 0.111 6.092 9.434 0.7762 0.8987 0.8945 23782TIP3 OH227919 0.836 6.512 2.443 -0.1811 -0.2000 0.1531 23782TIP3 H127920 0.743 6.531 2.433 -0.6312 -1.5939 1.2866 23782TIP3 H227921 0.872 6.517 2.354 -1.8948 -2.2063 -0.7435 23783TIP3 OH227922 11.280 2.044 9.839 -0.7026 0.0609 -0.8364 23783TIP3 H127923 11.359 1.992 9.849 -1.9443 -1.9543 -0.9211 23783TIP3 H227924 11.288 2.113 9.905 -0.2624 -1.9105 1.2860 23784TIP3 OH227925 10.295 8.370 12.801 -0.4102 0.5937 -0.0596 23784TIP3 H127926 10.237 8.308 12.844 2.2140 -1.1079 1.2858 23784TIP3 H227927 10.321 8.327 12.720 2.0468 -0.6133 1.2483 23785TIP3 OH227928 5.650 9.733 12.908 0.4472 -0.0819 -0.0206 23785TIP3 H127929 5.641 9.657 12.966 0.7607 -0.2231 -0.1521 23785TIP3 H227930 5.664 9.695 12.821 1.0146 0.1176 -0.0238 23786TIP3 OH227931 9.593 0.554 12.269 0.0543 0.0048 0.7254 23786TIP3 H127932 9.607 0.598 12.186 -1.6013 0.5326 0.6944 23786TIP3 H227933 9.548 0.473 12.247 2.0501 -1.2341 0.8947 23787TIP3 OH227934 11.441 0.617 9.196 0.4964 0.1620 0.4808 23787TIP3 H127935 11.374 0.559 9.233 0.3250 -0.8440 -1.3011 23787TIP3 H227936 11.391 0.688 9.156 0.4384 -0.5852 -0.8423 23788TIP3 OH227937 3.199 2.488 5.001 0.6504 0.4508 -0.1790 23788TIP3 H127938 3.233 2.577 4.995 -0.0021 0.7312 0.2392 23788TIP3 H227939 3.104 2.497 4.991 0.7046 -0.3757 -1.8289 23789TIP3 OH227940 2.559 11.100 9.896 -0.8801 -0.5122 -0.0721 23789TIP3 H127941 2.638 11.151 9.875 -1.1987 1.2423 2.4745 23789TIP3 H227942 2.558 11.030 9.831 0.4011 1.8656 -2.9036 23790TIP3 OH227943 10.981 2.896 3.765 0.1035 0.2996 0.3128 23790TIP3 H127944 10.950 2.843 3.839 0.5349 2.6244 2.3047 23790TIP3 H227945 11.077 2.896 3.775 0.2507 -0.3140 -0.9851 23791TIP3 OH227946 0.454 10.332 1.443 0.2525 -0.3321 0.2862 23791TIP3 H127947 0.380 10.282 1.409 2.0134 -1.0760 -2.7501 23791TIP3 H227948 0.532 10.284 1.416 1.9938 2.7152 -0.6811 23792TIP3 OH227949 3.250 3.955 11.239 -0.2216 -0.1535 -0.4682 23792TIP3 H127950 3.305 3.901 11.296 -1.0522 -2.0634 -1.3772 23792TIP3 H227951 3.282 3.936 11.151 -1.1765 0.0601 -0.8764 23793TIP3 OH227952 10.723 6.424 3.908 -0.3221 0.5490 0.8580 23793TIP3 H127953 10.657 6.371 3.863 -0.4542 0.3365 1.2893 23793TIP3 H227954 10.695 6.423 4.000 0.9221 -0.5296 1.2543 23794TIP3 OH227955 1.353 0.814 3.025 0.3425 0.0871 -0.2605 23794TIP3 H127956 1.294 0.798 3.099 -1.0952 -0.1798 -1.4254 23794TIP3 H227957 1.397 0.896 3.048 0.2975 -0.2382 1.1080 23795TIP3 OH227958 10.445 7.501 10.298 0.1197 0.4444 -0.1054 23795TIP3 H127959 10.503 7.577 10.291 1.1225 -0.1803 0.9164 23795TIP3 H227960 10.498 7.428 10.267 -0.5135 0.0250 -0.2030 23796TIP3 OH227961 10.673 2.577 1.502 -0.4063 0.0394 0.1480 23796TIP3 H127962 10.579 2.574 1.484 -0.4800 2.2885 -0.0737 23796TIP3 H227963 10.683 2.647 1.566 1.1766 0.2299 -0.2655 23797TIP3 OH227964 2.932 9.057 8.675 0.4833 -0.0096 0.4569 23797TIP3 H127965 2.966 9.049 8.586 -0.6082 -0.1029 0.0322 23797TIP3 H227966 2.870 9.130 8.671 0.4982 0.0533 1.1680 23798TIP3 OH227967 9.720 10.200 9.221 0.2786 -0.5683 -1.2270 23798TIP3 H127968 9.728 10.277 9.164 1.1958 -0.6845 -1.2744 23798TIP3 H227969 9.755 10.229 9.305 -0.4480 -0.5976 -0.9091 23799TIP3 OH227970 0.098 10.430 12.948 -0.2879 0.0984 -0.5099 23799TIP3 H127971 0.168 10.495 12.950 -1.0450 0.9251 0.1518 23799TIP3 H227972 0.140 10.350 12.917 0.4673 1.1417 -2.3340 23800TIP3 OH227973 5.547 2.601 10.474 -0.0352 -0.4863 0.2558 23800TIP3 H127974 5.535 2.585 10.380 -2.0385 -1.3703 0.6188 23800TIP3 H227975 5.485 2.542 10.516 -0.6800 1.3768 2.0548 23801TIP3 OH227976 2.237 6.947 11.643 0.0808 -0.3450 0.0196 23801TIP3 H127977 2.175 6.932 11.715 0.6694 -0.2332 0.5598 23801TIP3 H227978 2.255 7.041 11.645 -0.2689 -0.2571 -0.5930 23802TIP3 OH227979 0.577 0.663 3.165 0.0254 -0.5725 -0.2725 23802TIP3 H127980 0.586 0.757 3.148 0.6752 -0.7934 -1.2495 23802TIP3 H227981 0.489 0.642 3.134 0.7931 -0.7514 -2.5763 23803TIP3 OH227982 5.255 3.511 10.958 0.0817 -0.0190 -0.0353 23803TIP3 H127983 5.312 3.588 10.956 0.0644 0.0737 1.8078 23803TIP3 H227984 5.314 3.438 10.974 0.0811 -0.4083 -1.6645 23804TIP3 OH227985 6.423 3.082 4.619 -0.0553 0.0250 -0.0114 23804TIP3 H127986 6.404 3.143 4.691 1.1446 -0.9571 1.1852 23804TIP3 H227987 6.350 3.095 4.558 -1.6611 0.2067 1.8261 23805TIP3 OH227988 11.123 10.093 13.146 -0.1959 0.3210 0.6324 23805TIP3 H127989 11.155 10.084 13.056 0.0061 -0.6013 0.7866 23805TIP3 H227990 11.034 10.059 13.143 -0.2726 0.5074 0.7404 23806TIP3 OH227991 4.074 8.988 0.438 0.4352 -0.4317 0.3079 23806TIP3 H127992 4.105 8.935 0.511 3.0993 -0.7402 -0.9315 23806TIP3 H227993 4.144 9.053 0.424 -0.9078 0.8644 -0.7386 23807TIP3 OH227994 0.445 10.876 12.160 -0.3069 0.4186 -0.4782 23807TIP3 H127995 0.510 10.906 12.224 -0.0447 0.8025 -0.9159 23807TIP3 H227996 0.488 10.886 12.076 -1.1249 1.2172 -0.8215 23808TIP3 OH227997 7.079 0.399 2.389 0.5589 0.2579 0.3637 23808TIP3 H127998 7.112 0.431 2.304 0.1025 -0.9034 -0.2732 23808TIP3 H227999 7.132 0.322 2.408 0.7391 0.5823 1.2098 23809TIP3 OH228000 7.381 7.912 1.567 -0.9741 0.0177 0.2373 23809TIP3 H128001 7.421 7.938 1.650 0.3780 -1.0619 -0.0499 23809TIP3 H228002 7.454 7.898 1.508 -1.8897 0.0376 -0.9381 23810TIP3 OH228003 5.938 8.914 3.273 0.2961 -0.4976 -0.3138 23810TIP3 H128004 6.000 8.912 3.345 -0.2492 0.0507 0.1860 23810TIP3 H228005 5.914 9.006 3.264 2.6690 -0.0142 -3.2342 23811TIP3 OH228006 5.824 8.617 3.672 -0.1112 0.4070 -0.1242 23811TIP3 H128007 5.805 8.710 3.688 0.2959 0.4302 0.2727 23811TIP3 H228008 5.884 8.593 3.743 -0.4343 -0.2359 -0.0608 23812TIP3 OH228009 10.628 1.067 13.547 -0.1919 -0.2895 0.0674 23812TIP3 H128010 10.652 1.155 13.577 -0.8492 0.7436 -2.2204 23812TIP3 H228011 10.701 1.040 13.491 -0.8905 -0.3474 -0.8310 23813TIP3 OH228012 10.686 7.000 10.344 -0.1262 0.0413 -0.3662 23813TIP3 H128013 10.662 7.079 10.391 0.4286 -0.4097 0.7023 23813TIP3 H228014 10.627 6.933 10.378 0.6191 -0.4015 0.0792 23814TIP3 OH228015 3.261 6.621 4.908 -0.1939 -0.2228 -0.0538 23814TIP3 H128016 3.355 6.616 4.891 -0.3056 -0.1424 -0.7309 23814TIP3 H228017 3.239 6.538 4.950 0.3415 0.1444 0.9848 23815TIP3 OH228018 6.550 7.135 9.631 -0.4899 -0.1393 -0.0092 23815TIP3 H128019 6.575 7.043 9.620 2.4990 0.4768 0.6963 23815TIP3 H228020 6.573 7.176 9.548 -2.1147 -0.0330 -0.4372 23816TIP3 OH228021 1.449 8.240 0.313 -0.6392 -0.0453 -0.1481 23816TIP3 H128022 1.470 8.326 0.350 -0.5812 0.1550 -0.6480 23816TIP3 H228023 1.528 8.188 0.327 0.1497 0.6390 -1.8275 23817TIP3 OH228024 2.325 8.154 0.267 -0.3757 -0.2479 0.5936 23817TIP3 H128025 2.239 8.178 0.301 0.2941 1.0040 1.5202 23817TIP3 H228026 2.362 8.097 0.334 0.7541 1.8328 1.8642 23818TIP3 OH228027 8.266 4.321 0.170 -0.3558 -0.2651 -0.4337 23818TIP3 H128028 8.235 4.246 0.119 0.1812 -0.1224 -0.9807 23818TIP3 H228029 8.255 4.294 0.261 1.7337 -1.8593 -0.5669 23819TIP3 OH228030 3.169 3.806 1.145 0.2769 0.2347 0.2365 23819TIP3 H128031 3.202 3.716 1.152 0.1070 -0.1137 -2.4820 23819TIP3 H228032 3.242 3.856 1.108 -0.7163 0.3990 -1.6252 23820TIP3 OH228033 8.200 6.884 0.503 0.3154 0.1964 -0.5714 23820TIP3 H128034 8.181 6.871 0.410 1.2581 -0.8340 -0.6387 23820TIP3 H228035 8.296 6.889 0.507 0.3101 -0.2918 0.4139 23821TIP3 OH228036 1.174 10.190 3.099 -0.0603 0.0595 0.0583 23821TIP3 H128037 1.136 10.159 3.016 0.8320 -0.1357 -0.2877 23821TIP3 H228038 1.142 10.280 3.107 -1.5033 -0.4654 0.3496 23822TIP3 OH228039 9.911 5.932 2.003 0.2313 -0.1806 -0.1352 23822TIP3 H128040 9.842 5.983 2.045 -0.2513 -1.0072 0.1027 23822TIP3 H228041 9.991 5.981 2.020 -0.4031 1.3088 -1.2691 23823TIP3 OH228042 1.635 3.151 0.831 -0.0653 0.1244 -0.1471 23823TIP3 H128043 1.608 3.170 0.741 2.2735 0.4786 -0.8479 23823TIP3 H228044 1.616 3.232 0.879 -0.4287 0.2782 -0.5426 23824TIP3 OH228045 2.306 8.490 0.908 0.2566 0.0076 0.5351 23824TIP3 H128046 2.360 8.553 0.954 -0.0342 -0.2072 1.1808 23824TIP3 H228047 2.273 8.431 0.976 1.9241 -1.9126 -0.2289 23825TIP3 OH228048 6.545 10.498 2.068 -0.3102 -0.0347 -0.7487 23825TIP3 H128049 6.543 10.455 2.153 -2.6320 -0.3941 -0.9188 23825TIP3 H228050 6.501 10.582 2.083 0.1907 0.3573 -1.3978 23826TIP3 OH228051 2.615 9.906 11.712 -0.6522 -0.3593 0.5004 23826TIP3 H128052 2.673 9.981 11.723 -0.5278 -0.6299 1.8877 23826TIP3 H228053 2.674 9.834 11.689 -0.7928 -0.0318 -1.0390 23827TIP3 OH228054 10.562 6.479 9.574 0.1286 -0.4176 0.2131 23827TIP3 H128055 10.608 6.436 9.646 0.0671 -1.4261 -0.3264 23827TIP3 H228056 10.559 6.413 9.505 1.7342 1.1038 -1.3930 23828TIP3 OH228057 4.502 10.605 4.524 0.3527 -0.4010 0.1937 23828TIP3 H128058 4.565 10.596 4.453 -0.2451 -1.0911 -0.2601 23828TIP3 H228059 4.518 10.530 4.581 1.2832 0.5115 1.1697 23829TIP3 OH228060 1.112 1.173 1.904 0.0189 -0.0480 0.2681 23829TIP3 H128061 1.050 1.106 1.876 0.5976 -1.1017 1.3879 23829TIP3 H228062 1.057 1.246 1.932 -0.5961 0.4959 -2.1451 23830TIP3 OH228063 6.748 11.045 10.922 -0.7410 -0.1336 -0.2033 23830TIP3 H128064 6.811 11.117 10.934 -0.4276 -0.0622 -1.9847 23830TIP3 H228065 6.665 11.081 10.954 -0.1852 0.2791 0.8388 23831TIP3 OH228066 10.660 1.283 1.994 0.2174 -0.1476 0.3742 23831TIP3 H128067 10.677 1.376 1.979 -0.5498 -0.1075 -0.3402 23831TIP3 H228068 10.597 1.281 2.065 1.5932 -0.2171 1.6461 23832TIP3 OH228069 0.341 4.277 10.496 -0.3308 0.2375 -0.1111 23832TIP3 H128070 0.428 4.267 10.458 -0.2700 0.4539 -0.0346 23832TIP3 H228071 0.357 4.281 10.591 -0.5902 -1.5297 0.0412 23833TIP3 OH228072 9.457 7.548 11.919 -0.1316 -0.6048 -0.2421 23833TIP3 H128073 9.510 7.537 11.841 -1.2210 0.0187 -1.1112 23833TIP3 H228074 9.375 7.586 11.887 0.3693 2.2849 1.4925 23834TIP3 OH228075 2.464 9.481 13.031 0.0681 -0.1668 -0.4276 23834TIP3 H128076 2.425 9.537 13.098 0.9633 0.5979 -0.5274 23834TIP3 H228077 2.416 9.398 13.039 -0.7519 0.3475 0.2438 23835TIP3 OH228078 5.895 0.469 9.313 0.6924 0.1879 -0.3463 23835TIP3 H128079 5.969 0.493 9.258 -0.3497 1.0172 -1.4389 23835TIP3 H228080 5.826 0.531 9.290 -0.3671 -0.5776 0.6094 23836TIP3 OH228081 10.985 9.152 0.345 0.2596 -0.0109 0.3527 23836TIP3 H128082 10.913 9.097 0.375 -1.4912 2.1419 0.3140 23836TIP3 H228083 11.032 9.097 0.282 -1.1628 -1.5751 0.5830 23837TIP3 OH228084 5.446 3.336 1.755 -0.1290 -0.4258 0.2417 23837TIP3 H128085 5.405 3.263 1.709 -0.5833 0.1464 -0.2684 23837TIP3 H228086 5.509 3.372 1.693 -0.8286 0.4240 0.0052 23838TIP3 OH228087 4.436 7.740 3.233 0.4657 -0.7009 -0.1392 23838TIP3 H128088 4.478 7.787 3.161 2.6091 1.5053 2.3033 23838TIP3 H228089 4.487 7.765 3.310 -3.0186 -1.0529 2.5382 23839TIP3 OH228090 6.157 11.338 8.698 0.2013 0.1808 -0.5335 23839TIP3 H128091 6.162 11.358 8.791 -1.2044 -0.1838 -0.3562 23839TIP3 H228092 6.172 11.422 8.655 2.9329 0.0049 -0.0842 23840TIP3 OH228093 1.538 3.369 12.323 0.1499 -0.0416 -0.2392 23840TIP3 H128094 1.570 3.285 12.356 0.7748 0.2113 -0.1947 23840TIP3 H228095 1.444 3.366 12.340 0.1342 -0.8044 -0.4017 23841TIP3 OH228096 5.512 1.930 8.866 0.4785 0.5492 -0.2460 23841TIP3 H128097 5.587 1.876 8.892 -1.1482 -1.5123 0.3645 23841TIP3 H228098 5.550 2.017 8.853 2.9020 -0.3040 0.4755 23842TIP3 OH228099 5.213 2.720 2.416 -0.2712 0.0750 -0.5902 23842TIP3 H128100 5.144 2.781 2.441 -0.4852 -0.3654 -0.1064 23842TIP3 H228101 5.213 2.653 2.484 0.6105 0.0503 -0.5999 23843TIP3 OH228102 4.647 9.972 2.163 -0.1066 0.3157 -0.0224 23843TIP3 H128103 4.677 10.057 2.130 -0.1116 0.0651 -0.6884 23843TIP3 H228104 4.726 9.919 2.168 -0.1470 0.2676 0.1123 23844TIP3 OH228105 4.213 6.472 4.344 0.1344 -0.3602 -0.3554 23844TIP3 H128106 4.174 6.559 4.336 0.6749 -0.1782 -1.0469 23844TIP3 H228107 4.158 6.428 4.409 -0.4197 0.3392 -0.3322 23845TIP3 OH228108 1.281 6.101 1.234 -0.5362 -0.4873 0.2166 23845TIP3 H128109 1.325 6.138 1.310 1.3702 -0.3176 -0.9003 23845TIP3 H228110 1.302 6.161 1.162 2.0233 -3.1250 -1.4933 23846TIP3 OH228111 6.274 4.972 10.701 0.3084 -0.3603 0.0780 23846TIP3 H128112 6.260 4.973 10.607 1.1765 -2.3286 -0.1021 23846TIP3 H228113 6.221 4.899 10.733 0.4948 -0.0901 1.0470 23847TIP3 OH228114 2.097 2.373 2.025 0.0442 0.0550 0.2990 23847TIP3 H128115 2.175 2.397 1.974 0.3694 -1.6153 -0.0730 23847TIP3 H228116 2.107 2.420 2.107 -0.1518 2.2889 -0.8933 23848TIP3 OH228117 8.798 11.138 0.974 -0.1320 -0.2003 -0.5128 23848TIP3 H128118 8.714 11.095 0.988 0.7524 -1.6604 0.6309 23848TIP3 H228119 8.850 11.074 0.924 0.8453 -0.0138 0.2367 23849TIP3 OH228120 4.770 0.623 0.159 -0.1187 0.4575 -0.9220 23849TIP3 H128121 4.799 0.682 0.229 -0.1462 1.9270 -2.1047 23849TIP3 H228122 4.770 0.536 0.200 -1.1638 1.3826 1.2256 23850TIP3 OH228123 2.099 10.494 1.337 0.4049 0.2761 0.1331 23850TIP3 H128124 2.148 10.574 1.358 1.6485 -0.2837 -0.5219 23850TIP3 H228125 2.108 10.485 1.242 -1.2309 0.2932 -0.0423 23851TIP3 OH228126 1.412 7.426 9.684 0.1196 -0.5053 -0.1390 23851TIP3 H128127 1.490 7.418 9.628 0.4626 0.5222 0.1771 23851TIP3 H228128 1.401 7.520 9.696 0.4845 -0.7035 2.0931 23852TIP3 OH228129 8.509 8.646 4.706 0.2938 0.5782 -0.2075 23852TIP3 H128130 8.580 8.584 4.724 0.1280 0.5304 0.3075 23852TIP3 H228131 8.553 8.725 4.677 0.6018 0.7478 0.6706 23853TIP3 OH228132 5.536 2.728 11.648 0.2833 -0.4097 -0.1362 23853TIP3 H128133 5.483 2.808 11.646 -0.4304 -0.8622 0.2327 23853TIP3 H228134 5.535 2.696 11.558 -0.4047 -0.6182 -0.0643 23854TIP3 OH228135 4.361 7.844 11.748 0.0911 0.1816 0.1131 23854TIP3 H128136 4.424 7.912 11.726 -1.1545 1.7276 1.1237 23854TIP3 H228137 4.363 7.784 11.673 1.4189 1.1706 -0.6810 23855TIP3 OH228138 2.147 5.114 10.192 0.4674 -0.1469 -0.0720 23855TIP3 H128139 2.098 5.032 10.202 0.0592 -0.3434 -2.8260 23855TIP3 H228140 2.190 5.126 10.276 -0.7278 -2.3447 0.9652 23856TIP3 OH228141 3.018 9.746 13.423 -0.0824 0.2810 0.5182 23856TIP3 H128142 3.057 9.665 13.390 -1.1655 0.7612 -2.1764 23856TIP3 H228143 3.007 9.731 13.517 2.7897 -1.3705 0.6780 23857TIP3 OH228144 8.689 1.735 11.320 -0.3961 0.1324 0.2067 23857TIP3 H128145 8.602 1.720 11.285 -0.4702 -0.2489 0.5473 23857TIP3 H228146 8.684 1.707 11.412 0.2023 -0.3548 0.1058 23858TIP3 OH228147 5.806 10.320 3.486 -0.1925 0.1396 0.8504 23858TIP3 H128148 5.758 10.326 3.569 -0.2585 0.6170 0.7759 23858TIP3 H228149 5.818 10.226 3.473 -1.9224 -0.0620 0.4208 23859TIP3 OH228150 2.964 9.627 11.507 -0.3139 -0.3741 -0.1275 23859TIP3 H128151 3.035 9.668 11.459 -1.3984 -0.0417 -1.4960 23859TIP3 H228152 2.905 9.699 11.530 -2.2556 -1.0641 -2.5874 23860TIP3 OH228153 6.184 10.895 2.091 -0.5278 -0.6571 0.7946 23860TIP3 H128154 6.197 10.973 2.146 3.4701 -0.3586 -0.2125 23860TIP3 H228155 6.272 10.857 2.083 -1.3072 -2.1080 -3.2805 23861TIP3 OH228156 5.564 8.360 11.729 0.2417 -0.0540 -0.0261 23861TIP3 H128157 5.636 8.423 11.722 -1.6280 2.1724 -0.1843 23861TIP3 H228158 5.600 8.289 11.783 2.5202 0.9906 -0.0478 23862TIP3 OH228159 3.092 1.502 9.528 0.4430 0.4106 0.2725 23862TIP3 H128160 3.103 1.432 9.464 -0.0882 -1.5626 2.2593 23862TIP3 H228161 3.139 1.577 9.489 0.3875 -0.7688 -2.2454 23863TIP3 OH228162 4.045 8.490 10.129 0.5263 -0.6026 0.0039 23863TIP3 H128163 4.113 8.498 10.062 0.1052 -1.3087 -0.5313 23863TIP3 H228164 4.068 8.410 10.176 2.1775 1.1248 2.3174 23864TIP3 OH228165 9.102 9.790 0.463 0.2953 0.1886 0.2920 23864TIP3 H128166 9.057 9.744 0.534 1.1290 0.9932 1.3478 23864TIP3 H228167 9.159 9.853 0.506 2.9167 -1.1518 -0.9425 23865TIP3 OH228168 4.730 9.661 3.068 -0.0994 0.2824 0.3788 23865TIP3 H128169 4.731 9.573 3.030 -0.8403 0.6726 -0.5893 23865TIP3 H228170 4.820 9.675 3.099 0.2075 -0.5325 -0.1141 23866TIP3 OH228171 4.584 7.924 9.435 0.2633 -0.3783 -0.1305 23866TIP3 H128172 4.622 7.903 9.520 -0.6877 -0.1945 0.3524 23866TIP3 H228173 4.612 7.852 9.378 0.0513 -1.0525 0.6017 23867TIP3 OH228174 4.309 8.356 10.389 0.3368 -0.4124 0.3771 23867TIP3 H128175 4.252 8.296 10.341 -0.5677 -0.0419 0.9553 23867TIP3 H228176 4.252 8.396 10.455 0.3734 2.4901 -1.1717 23868TIP3 OH228177 6.089 4.062 12.206 0.3962 -0.8200 0.5990 23868TIP3 H128178 6.097 4.083 12.113 -0.8971 -1.5496 0.2965 23868TIP3 H228179 6.135 3.978 12.215 -1.4881 -1.9675 0.0916 23869TIP3 OH228180 9.514 7.556 0.739 0.0458 0.2711 -0.4595 23869TIP3 H128181 9.593 7.518 0.700 -0.1207 -0.8116 0.2281 23869TIP3 H228182 9.451 7.561 0.667 -0.1917 -1.4993 -0.4152 23870TIP3 OH228183 10.432 3.634 3.287 -0.6435 0.2249 0.3682 23870TIP3 H128184 10.436 3.703 3.353 1.9337 2.0394 -1.4537 23870TIP3 H228185 10.347 3.644 3.246 -0.6135 1.8190 0.6566 23871TIP3 OH228186 10.034 9.314 9.942 0.3842 0.1715 0.0129 23871TIP3 H128187 10.033 9.339 9.849 -0.7733 1.3132 0.3108 23871TIP3 H228188 10.121 9.277 9.955 0.0658 -1.3933 -1.8678 23872TIP3 OH228189 0.544 0.107 9.008 0.2750 -0.5427 -0.3246 23872TIP3 H128190 0.628 0.131 8.970 1.1737 -0.5562 1.5626 23872TIP3 H228191 0.556 0.116 9.102 -1.4514 -1.8030 0.0725 23873TIP3 OH228192 2.164 5.726 13.237 -0.0705 -0.4418 -0.1901 23873TIP3 H128193 2.110 5.793 13.194 0.6254 -0.4270 -1.0954 23873TIP3 H228194 2.210 5.773 13.307 -1.4099 -0.5148 0.7596 23874TIP3 OH228195 6.815 11.285 1.353 -0.3456 -0.1545 -0.2636 23874TIP3 H128196 6.863 11.308 1.432 -1.7390 -0.0773 0.5902 23874TIP3 H228197 6.883 11.263 1.289 0.8909 1.7490 0.3088 23875TIP3 OH228198 11.497 10.141 9.399 0.3299 0.0259 -0.4635 23875TIP3 H128199 11.555 10.214 9.424 1.4027 -0.5223 -1.2665 23875TIP3 H228200 11.429 10.141 9.466 0.5899 1.4510 -0.1680 23876TIP3 OH228201 4.380 7.413 0.779 -0.3649 0.0610 0.1624 23876TIP3 H128202 4.392 7.321 0.801 1.3378 0.4619 1.0312 23876TIP3 H228203 4.410 7.460 0.856 -1.1794 1.3623 -0.2871 23877TIP3 OH228204 0.026 4.129 0.140 -0.3316 -0.7698 0.2219 23877TIP3 H128205 0.112 4.092 0.158 -0.8237 -1.6441 0.8870 23877TIP3 H228206 0.019 4.205 0.198 -0.3744 -1.2800 0.9077 23878TIP3 OH228207 9.213 5.065 0.696 0.4431 -0.1749 -0.1708 23878TIP3 H128208 9.278 5.019 0.750 -0.1611 -1.1463 -0.2431 23878TIP3 H228209 9.146 5.092 0.759 0.8828 0.7976 -0.1016 23879TIP3 OH228210 9.753 10.345 2.543 -0.5612 0.1915 0.2342 23879TIP3 H128211 9.847 10.348 2.522 0.1252 -2.2553 2.3713 23879TIP3 H228212 9.740 10.416 2.605 -0.5404 1.5552 -1.2601 23880TIP3 OH228213 1.963 3.713 11.469 0.7498 -0.2689 -0.1362 23880TIP3 H128214 1.975 3.737 11.560 0.6379 -0.9001 0.0515 23880TIP3 H228215 2.029 3.644 11.453 -0.5176 -1.5700 0.0356 23881TIP3 OH228216 6.580 8.880 12.349 0.1946 -0.0387 -0.3864 23881TIP3 H128217 6.588 8.795 12.306 -0.1756 0.2427 -1.0118 23881TIP3 H228218 6.489 8.905 12.338 -0.6084 -1.0980 2.7451 23882TIP3 OH228219 9.750 2.503 12.601 0.3986 -0.2188 -0.1751 23882TIP3 H128220 9.746 2.598 12.609 -0.6533 -0.2968 0.4771 23882TIP3 H228221 9.836 2.479 12.634 1.5812 0.6637 -2.3874 23883TIP3 OH228222 2.080 3.951 12.865 0.2950 -0.5939 0.2060 23883TIP3 H128223 2.137 4.026 12.849 -0.6311 -0.4126 -2.9384 23883TIP3 H228224 2.140 3.878 12.882 1.4566 -0.1106 -1.5720 23884TIP3 OH228225 11.366 3.772 11.021 -0.1476 -0.2771 0.0393 23884TIP3 H128226 11.275 3.766 10.992 -0.3182 2.2209 -0.1420 23884TIP3 H228227 11.366 3.730 11.107 -1.8425 0.9593 0.7086 23885TIP3 OH228228 1.981 6.441 9.894 -0.0609 0.5902 0.1136 23885TIP3 H128229 2.047 6.417 9.829 -1.0100 2.3181 -1.6137 23885TIP3 H228230 2.022 6.511 9.945 -0.1030 0.7604 -0.0879 23886TIP3 OH228231 9.792 1.900 1.904 -0.0715 0.4268 0.2571 23886TIP3 H128232 9.705 1.902 1.943 -0.9234 -0.1483 -1.5473 23886TIP3 H228233 9.780 1.857 1.820 1.8109 1.1228 -0.4109 23887TIP3 OH228234 6.512 0.703 1.820 0.5405 0.5573 -0.4291 23887TIP3 H128235 6.596 0.743 1.799 -0.5185 3.6250 0.6187 23887TIP3 H228236 6.515 0.689 1.914 -0.1737 0.8702 -0.3528 23888TIP3 OH228237 3.128 0.293 11.463 -0.5125 0.3077 0.3325 23888TIP3 H128238 3.196 0.344 11.419 -1.2603 1.8006 0.8296 23888TIP3 H228239 3.155 0.291 11.555 0.5128 -1.9162 0.0272 23889TIP3 OH228240 10.319 7.422 9.746 0.5023 0.1212 0.0875 23889TIP3 H128241 10.287 7.420 9.656 -1.0279 -1.2258 0.6190 23889TIP3 H228242 10.400 7.372 9.744 -0.4928 -1.5705 -0.2428 23890TIP3 OH228243 2.152 3.158 12.815 -0.1606 0.3919 0.6234 23890TIP3 H128244 2.172 3.214 12.890 1.0028 -0.3653 0.8922 23890TIP3 H228245 2.188 3.204 12.740 0.9206 -0.0432 0.8630 23891TIP3 OH228246 11.560 8.594 4.393 0.2862 -0.3571 0.1644 23891TIP3 H128247 11.620 8.665 4.371 -1.0749 0.7297 -0.1949 23891TIP3 H228248 11.585 8.566 4.481 0.1145 1.3776 0.7919 23892TIP3 OH228249 2.797 11.418 3.656 -0.1863 -0.2327 0.3915 23892TIP3 H128250 2.739 11.350 3.622 -0.6031 -0.1995 1.0237 23892TIP3 H228251 2.818 11.472 3.580 -3.5035 1.6529 0.6202 23893TIP3 OH228252 9.799 4.061 10.771 0.3139 0.4402 -0.1325 23893TIP3 H128253 9.786 4.003 10.846 2.2645 0.5357 0.3405 23893TIP3 H228254 9.718 4.112 10.766 -0.6447 -0.9340 0.6667 23894TIP3 OH228255 6.384 8.319 8.748 0.8854 0.0724 -0.2213 23894TIP3 H128256 6.443 8.393 8.763 -0.8677 1.7141 -0.9674 23894TIP3 H228257 6.307 8.340 8.802 1.0741 -2.2124 1.0640 23895TIP3 OH228258 6.013 2.765 10.440 -0.1651 0.5265 -0.0246 23895TIP3 H128259 5.929 2.746 10.399 0.3148 0.1628 -0.8562 23895TIP3 H228260 5.990 2.790 10.530 -1.0547 -1.0588 0.2354 23896TIP3 OH228261 9.851 9.289 11.659 0.1961 -0.3993 0.1167 23896TIP3 H128262 9.782 9.320 11.600 0.3439 0.3259 0.3148 23896TIP3 H228263 9.922 9.263 11.602 1.2470 2.4094 -0.0407 23897TIP3 OH228264 3.710 9.884 1.105 -0.5409 0.1727 -0.6110 23897TIP3 H128265 3.731 9.865 1.196 0.4377 0.3726 -0.7772 23897TIP3 H228266 3.663 9.967 1.107 0.8641 0.9915 -0.3990 23898TIP3 OH228267 0.520 3.744 12.902 0.4012 -0.1106 -0.0347 23898TIP3 H128268 0.567 3.817 12.862 -0.4515 1.3576 1.5163 23898TIP3 H228269 0.558 3.665 12.861 1.5935 1.1541 -1.4860 23899TIP3 OH228270 8.786 10.007 10.050 -0.5350 0.3952 -0.0338 23899TIP3 H128271 8.811 10.099 10.040 -1.3366 0.5415 -0.8893 23899TIP3 H228272 8.707 10.010 10.105 0.8287 -0.0001 2.0420 23900TIP3 OH228273 5.559 7.314 1.845 -0.0677 0.3659 0.7124 23900TIP3 H128274 5.623 7.289 1.778 -0.7592 -1.0300 0.5329 23900TIP3 H228275 5.515 7.232 1.868 -0.3392 0.9426 2.3772 23901TIP3 OH228276 8.629 9.573 4.800 0.2059 0.5909 -0.7949 23901TIP3 H128277 8.686 9.647 4.817 1.7210 -0.4098 -1.2861 23901TIP3 H228278 8.676 9.520 4.736 -0.8151 -0.8065 -0.4567 23902TIP3 OH228279 1.478 9.398 11.246 -0.6488 -0.1097 -0.4265 23902TIP3 H128280 1.498 9.491 11.256 -0.9285 -0.2210 1.4906 23902TIP3 H228281 1.533 9.353 11.310 -2.0699 -1.0418 0.2083 23903TIP3 OH228282 3.341 2.898 1.371 -0.2069 -0.0498 0.5186 23903TIP3 H128283 3.422 2.887 1.421 -0.0684 -0.3968 0.2284 23903TIP3 H228284 3.302 2.811 1.369 -0.7159 0.1660 0.8624 23904TIP3 OH228285 5.018 10.068 11.379 -0.7697 0.3269 -0.0880 23904TIP3 H128286 4.939 10.055 11.432 -0.9475 2.4184 0.2507 23904TIP3 H228287 5.076 9.996 11.405 -1.1812 0.7686 2.3494 23905TIP3 OH228288 8.766 7.333 3.520 0.9442 0.2779 0.4019 23905TIP3 H128289 8.780 7.305 3.430 -0.4092 -0.1435 0.3026 23905TIP3 H228290 8.675 7.310 3.539 1.1448 0.5244 1.8154 23906TIP3 OH228291 5.486 9.114 1.462 -0.8093 0.4424 -0.5096 23906TIP3 H128292 5.538 9.180 1.508 -2.0197 2.5117 -1.9474 23906TIP3 H228293 5.511 9.123 1.370 -3.7936 1.7344 -1.3214 23907TIP3 OH228294 3.881 8.772 2.801 -0.0515 -0.0782 0.2048 23907TIP3 H128295 3.877 8.867 2.816 -1.1520 0.0825 -0.9280 23907TIP3 H228296 3.913 8.764 2.711 0.3583 -0.7983 0.4127 23908TIP3 OH228297 1.336 10.340 12.644 0.1722 -0.1216 0.0138 23908TIP3 H128298 1.334 10.422 12.692 1.2086 0.8124 -1.4426 23908TIP3 H228299 1.260 10.291 12.676 -1.5444 2.1361 -0.3723 23909TIP3 OH228300 0.063 4.383 8.366 0.4402 0.2033 -0.1862 23909TIP3 H128301 0.080 4.375 8.272 -0.9420 -4.7904 -0.3137 23909TIP3 H228302 0.141 4.426 8.401 1.1671 1.8968 -3.4846 23910TIP3 OH228303 6.162 9.068 0.789 0.6829 0.1977 -0.3011 23910TIP3 H128304 6.235 9.121 0.821 0.9422 1.1041 -2.2624 23910TIP3 H228305 6.085 9.104 0.834 1.1542 0.7186 0.0998 23911TIP3 OH228306 4.865 9.511 10.540 1.3010 -0.3044 1.3399 23911TIP3 H128307 4.894 9.513 10.631 2.1776 -3.1321 1.2276 23911TIP3 H228308 4.781 9.465 10.543 0.9185 0.3467 0.7908 23912TIP3 OH228309 3.421 8.765 3.886 0.4013 0.1426 0.0746 23912TIP3 H128310 3.428 8.748 3.792 0.6488 1.7725 -0.2381 23912TIP3 H228311 3.506 8.738 3.921 0.6861 0.4706 -0.3458 23913TIP3 OH228312 4.609 5.850 0.107 -0.1833 -0.8358 0.4290 23913TIP3 H128313 4.628 5.760 0.083 1.1062 -0.2053 -1.1229 23913TIP3 H228314 4.530 5.872 0.057 -0.9310 -1.3061 1.3786 23914TIP3 OH228315 2.577 11.557 2.945 0.7812 0.0559 0.6121 23914TIP3 H128316 2.633 11.631 2.967 -0.7690 1.3568 0.3984 23914TIP3 H228317 2.627 11.507 2.881 2.5095 0.0065 1.9194 23915TIP3 OH228318 0.059 4.994 10.118 0.5000 -0.7699 -0.6145 23915TIP3 H128319 0.005 4.974 10.041 -0.2193 0.5143 -0.4820 23915TIP3 H228320 0.079 5.087 10.109 2.9212 -1.2342 -0.7501 23916TIP3 OH228321 10.672 0.497 12.933 -0.4135 0.1731 0.2806 23916TIP3 H128322 10.618 0.420 12.947 -1.8453 1.0574 -0.1943 23916TIP3 H228323 10.724 0.476 12.855 -0.1114 -0.6470 0.6864 23917TIP3 OH228324 7.182 11.505 0.497 -0.0843 0.1801 0.3868 23917TIP3 H128325 7.235 11.557 0.436 -1.1655 0.5540 -0.2641 23917TIP3 H228326 7.214 11.529 0.584 0.2622 1.0091 0.0358 23918TIP3 OH228327 5.352 7.873 11.061 0.1397 -0.0631 0.1076 23918TIP3 H128328 5.380 7.863 11.152 -1.1950 0.5656 0.6034 23918TIP3 H228329 5.273 7.927 11.065 -0.3699 -0.6388 -1.3628 23919TIP3 OH228330 5.511 11.553 1.541 -0.0114 -0.0681 0.3280 23919TIP3 H128331 5.598 11.570 1.506 0.0209 -1.6763 -0.4941 23919TIP3 H228332 5.508 11.600 1.624 0.9007 1.6313 -0.5456 23920TIP3 OH228333 1.784 6.968 10.662 -0.3687 -0.5407 -0.1507 23920TIP3 H128334 1.840 6.976 10.739 -1.2966 -0.5016 0.5360 23920TIP3 H228335 1.700 6.939 10.696 -0.8479 -0.3679 -1.1368 23921TIP3 OH228336 7.590 6.810 0.604 -0.1874 -0.0599 0.3039 23921TIP3 H128337 7.526 6.786 0.536 -0.8091 2.1052 0.0250 23921TIP3 H228338 7.544 6.876 0.657 2.1162 2.4790 -0.6122 23922TIP3 OH228339 5.025 9.244 12.512 -0.0783 0.1829 -0.0433 23922TIP3 H128340 5.041 9.244 12.607 1.1769 -0.2775 -0.2335 23922TIP3 H228341 5.022 9.336 12.488 -1.0945 0.3130 0.5454 23923TIP3 OH228342 0.635 7.840 11.107 0.2429 -0.1842 0.4559 23923TIP3 H128343 0.558 7.786 11.089 0.6260 -0.5172 -0.2055 23923TIP3 H228344 0.693 7.823 11.033 0.3200 1.2283 0.1747 23924TIP3 OH228345 1.511 8.787 9.871 -0.0931 0.5788 0.2091 23924TIP3 H128346 1.503 8.811 9.963 -0.3719 -0.3576 0.4404 23924TIP3 H228347 1.428 8.814 9.831 -0.0826 0.7291 0.2876 23925TIP3 OH228348 0.930 11.599 13.276 0.4261 -0.5568 0.4309 23925TIP3 H128349 0.962 11.656 13.206 -0.8866 0.8295 0.9204 23925TIP3 H228350 0.999 11.603 13.342 -0.0868 1.3413 0.9083 23926TIP3 OH228351 4.786 4.459 11.825 0.2191 -0.0108 -0.3100 23926TIP3 H128352 4.773 4.409 11.744 -0.6954 0.1209 -0.2574 23926TIP3 H228353 4.802 4.393 11.892 1.2466 -0.1101 -0.6350 23927TIP3 OH228354 6.375 11.254 0.081 -0.1620 -0.0892 0.4253 23927TIP3 H128355 6.389 11.314 0.153 -0.0557 -1.0890 1.2684 23927TIP3 H228356 6.463 11.227 0.055 -0.2382 -0.6488 0.7326 23928TIP3 OH228357 0.296 8.582 0.005 0.0824 0.3319 -0.0598 23928TIP3 H128358 0.306 8.671 -0.028 1.3254 -0.2303 -1.3083 23928TIP3 H228359 0.375 8.566 0.056 0.5515 -0.5140 -1.0141 23929TIP3 OH228360 9.376 1.918 10.650 -0.1408 0.0061 0.4120 23929TIP3 H128361 9.419 1.998 10.679 -2.0939 0.7927 1.2719 23929TIP3 H228362 9.313 1.898 10.719 -1.8256 -0.5466 -1.2059 23930TIP3 OH228363 1.037 7.313 11.996 0.2214 0.3501 0.3751 23930TIP3 H128364 1.023 7.395 11.949 -3.7534 -0.3611 0.0229 23930TIP3 H228365 1.017 7.333 12.087 0.3135 -0.0138 0.4787 23931TIP3 OH228366 5.486 1.012 4.228 -0.2712 -0.6529 0.1968 23931TIP3 H128367 5.486 0.993 4.322 -0.9430 -1.2337 0.0849 23931TIP3 H228368 5.419 1.079 4.217 0.0373 -0.3417 0.1684 23932TIP3 OH228369 8.379 2.257 0.816 0.1663 0.5080 -0.3006 23932TIP3 H128370 8.302 2.237 0.763 -0.1245 0.2784 0.2025 23932TIP3 H228371 8.453 2.225 0.765 -0.0853 0.5853 -0.7149 23933TIP3 OH228372 4.257 5.609 12.257 0.1605 0.4507 0.3179 23933TIP3 H128373 4.223 5.688 12.300 0.4779 0.4501 0.5750 23933TIP3 H228374 4.182 5.574 12.210 0.2153 1.3604 -0.4728 23934TIP3 OH228375 8.717 6.385 12.786 0.4106 0.2643 0.6471 23934TIP3 H128376 8.689 6.470 12.821 1.0186 -0.0887 2.0471 23934TIP3 H228377 8.812 6.385 12.798 0.4022 -0.6519 0.7271 23935TIP3 OH228378 0.215 2.944 8.382 -0.1236 0.3203 -0.0328 23935TIP3 H128379 0.164 2.867 8.408 0.7392 -0.2037 0.1362 23935TIP3 H228380 0.171 3.017 8.426 -0.3778 -0.1918 0.5897 23936TIP3 OH228381 7.464 4.772 1.855 0.4046 0.3114 0.2915 23936TIP3 H128382 7.469 4.690 1.807 -0.0971 1.0758 -1.1253 23936TIP3 H228383 7.372 4.781 1.879 0.7407 -0.3535 1.9935 23937TIP3 OH228384 5.261 2.740 2.995 -0.3239 0.0547 -0.2978 23937TIP3 H128385 5.236 2.697 3.077 0.4846 -0.0336 -0.0940 23937TIP3 H228386 5.235 2.831 3.008 0.7540 0.2673 0.4821 23938TIP3 OH228387 11.591 11.262 2.286 0.3691 -0.5675 -0.1250 23938TIP3 H128388 11.501 11.292 2.276 1.0063 1.0999 -1.4154 23938TIP3 H228389 11.620 11.300 2.369 0.6665 1.0909 -0.9698 23939TIP3 OH228390 0.301 1.108 2.468 -0.3524 -0.2057 -0.1810 23939TIP3 H128391 0.280 1.016 2.458 0.1355 -0.3939 0.4286 23939TIP3 H228392 0.386 1.108 2.514 0.5709 0.5170 -1.8023 23940TIP3 OH228393 0.128 1.601 9.534 0.2011 0.2416 0.8191 23940TIP3 H128394 0.085 1.669 9.482 -0.0861 -0.4557 0.1368 23940TIP3 H228395 0.056 1.545 9.564 0.3497 0.6626 2.0387 23941TIP3 OH228396 3.658 9.997 10.171 0.1713 -0.1206 0.1283 23941TIP3 H128397 3.667 10.022 10.079 -0.0192 0.5100 0.2800 23941TIP3 H228398 3.673 9.902 10.171 -3.4341 -0.8496 -1.1092 23942TIP3 OH228399 2.349 0.569 12.136 0.1228 -0.2624 0.0366 23942TIP3 H128400 2.358 0.546 12.228 0.3221 0.2688 0.1539 23942TIP3 H228401 2.281 0.637 12.135 -0.0268 -0.4155 -0.2296 23943TIP3 OH228402 4.425 6.757 0.899 -0.3331 -0.5838 0.4945 23943TIP3 H128403 4.445 6.663 0.903 -0.5066 -0.6302 0.2560 23943TIP3 H228404 4.477 6.795 0.970 -0.9705 -0.9823 1.1907 23944TIP3 OH228405 8.192 7.666 12.891 0.4278 -0.1699 0.2938 23944TIP3 H128406 8.218 7.714 12.970 3.0128 -1.3342 0.2510 23944TIP3 H228407 8.165 7.733 12.830 2.2613 1.1401 0.8343 23945TIP3 OH228408 5.176 10.232 8.584 0.0157 0.4482 -0.1275 23945TIP3 H128409 5.231 10.231 8.506 0.2237 0.5199 0.0189 23945TIP3 H228410 5.092 10.196 8.554 0.2412 0.0380 -0.2745 23946TIP3 OH228411 10.062 4.347 8.846 -0.2867 0.2436 -0.6649 23946TIP3 H128412 10.137 4.378 8.897 -0.0890 0.1419 -0.8936 23946TIP3 H228413 9.993 4.335 8.911 -0.1268 0.4043 -0.4624 23947TIP3 OH228414 11.514 8.542 12.232 -0.3974 0.4747 -0.0275 23947TIP3 H128415 11.506 8.449 12.213 -2.2553 0.4780 0.5211 23947TIP3 H228416 11.574 8.576 12.165 -1.8368 -0.6241 -1.9536 23948TIP3 OH228417 10.476 8.300 4.889 -0.0211 -0.0326 0.0379 23948TIP3 H128418 10.483 8.207 4.868 1.5945 0.2033 -0.5840 23948TIP3 H228419 10.558 8.321 4.934 -0.8501 0.8546 1.1954 23949TIP3 OH228420 10.195 2.159 2.744 -0.5356 -0.5777 0.0308 23949TIP3 H128421 10.205 2.068 2.770 -0.8277 -1.1894 -1.8830 23949TIP3 H228422 10.102 2.177 2.756 -0.1420 0.2743 2.6757 23950TIP3 OH228423 9.664 2.428 11.340 -0.7193 -0.7003 -0.4744 23950TIP3 H128424 9.753 2.463 11.342 -0.3249 -1.6588 1.4989 23950TIP3 H228425 9.627 2.455 11.425 -1.7393 -1.7065 -0.5826 23951TIP3 OH228426 8.516 5.907 12.817 0.5896 -0.3252 0.7186 23951TIP3 H128427 8.480 5.962 12.747 0.7722 -3.1043 -1.7979 23951TIP3 H228428 8.602 5.944 12.836 1.0818 -0.1528 -1.5180 23952TIP3 OH228429 3.494 0.116 11.344 -0.0527 -0.9814 0.7388 23952TIP3 H128430 3.547 0.041 11.372 -0.7517 -1.2055 1.4777 23952TIP3 H228431 3.404 0.082 11.341 -0.3134 -0.2895 0.6515 23953TIP3 OH228432 2.563 1.706 0.618 0.0928 0.9351 -0.6943 23953TIP3 H128433 2.589 1.692 0.709 1.3598 0.8946 -1.0417 23953TIP3 H228434 2.560 1.801 0.608 -0.2011 0.9394 -0.5707 23954TIP3 OH228435 11.226 8.503 0.459 -0.2616 -0.4077 0.2899 23954TIP3 H128436 11.145 8.526 0.504 -2.0890 -1.6242 -2.1056 23954TIP3 H228437 11.215 8.411 0.435 2.0362 -0.7223 0.2171 23955TIP3 OH228438 11.265 11.449 1.350 -0.3127 -0.2219 0.4892 23955TIP3 H128439 11.356 11.421 1.339 -0.6386 -0.9208 -0.5827 23955TIP3 H228440 11.265 11.496 1.433 1.0470 -0.1201 0.4609 23956TIP3 OH228441 3.964 11.182 0.554 0.0430 -0.1147 0.0159 23956TIP3 H128442 3.953 11.100 0.505 0.1155 -0.9916 1.4056 23956TIP3 H228443 3.945 11.251 0.490 2.8487 -1.0541 -2.0257 23957TIP3 OH228444 8.131 9.992 1.677 0.2183 -0.3121 0.0487 23957TIP3 H128445 8.050 10.027 1.639 0.5675 0.1700 -0.2550 23957TIP3 H228446 8.118 9.897 1.677 -0.3420 -0.2365 -0.0175 23958TIP3 OH228447 10.814 5.900 13.351 -0.3016 0.1307 -0.1008 23958TIP3 H128448 10.814 5.804 13.342 0.1091 -0.0715 1.8013 23958TIP3 H228449 10.754 5.917 13.423 1.5575 1.1000 1.2964 23959TIP3 OH228450 0.388 1.480 9.389 0.5824 -0.5543 0.3548 23959TIP3 H128451 0.375 1.429 9.309 -0.5579 -0.8496 0.7178 23959TIP3 H228452 0.302 1.516 9.409 1.3787 1.7668 -0.0477 23960TIP3 OH228453 0.844 10.350 2.075 -0.2945 0.7261 0.0612 23960TIP3 H128454 0.755 10.315 2.072 -0.1247 0.3358 -0.8078 23960TIP3 H228455 0.900 10.273 2.068 0.1370 0.8851 1.4558 23961TIP3 OH228456 2.803 10.568 10.946 -0.2226 -0.2849 -0.1798 23961TIP3 H128457 2.847 10.554 10.862 -1.1077 -0.6916 -0.5813 23961TIP3 H228458 2.726 10.512 10.943 -0.1682 -0.4486 0.9859 23962TIP3 OH228459 2.067 9.496 9.295 0.4911 0.0939 -0.0266 23962TIP3 H128460 2.081 9.419 9.241 0.6411 -0.8697 1.3228 23962TIP3 H228461 2.007 9.467 9.364 2.2199 0.5339 1.7725 23963TIP3 OH228462 5.334 9.094 11.041 -0.1190 -0.3057 -0.0618 23963TIP3 H128463 5.278 9.095 10.963 0.6608 2.4283 -0.7181 23963TIP3 H228464 5.274 9.079 11.114 -1.4341 0.5387 -0.9142 23964TIP3 OH228465 4.668 7.615 10.645 -0.2924 -0.7321 0.1193 23964TIP3 H128466 4.695 7.583 10.731 0.9015 1.0103 0.4332 23964TIP3 H228467 4.573 7.623 10.651 -0.3805 -2.0127 0.7546 23965TIP3 OH228468 0.555 10.371 12.725 -0.7182 -0.4930 -0.1627 23965TIP3 H128469 0.477 10.344 12.677 -0.8293 -1.8763 0.7397 23965TIP3 H228470 0.524 10.396 12.811 -0.4530 1.4857 -0.5937 23966TIP3 OH228471 0.517 4.637 12.176 -0.2935 -0.0637 0.2561 23966TIP3 H128472 0.495 4.693 12.251 -0.1615 -1.0430 1.0395 23966TIP3 H228473 0.571 4.692 12.120 0.0265 0.5236 1.1241 23967TIP3 OH228474 1.609 5.057 11.030 -0.1963 0.7735 0.0326 23967TIP3 H128475 1.622 5.044 11.124 1.3541 2.5279 0.1193 23967TIP3 H228476 1.536 5.118 11.024 0.0394 1.0677 0.1300 23968TIP3 OH228477 1.694 8.639 12.002 -0.4732 -0.0884 -0.3280 23968TIP3 H128478 1.731 8.679 12.080 -1.5476 0.2467 0.0296 23968TIP3 H228479 1.740 8.680 11.929 0.4656 -0.3285 0.1213 23969TIP3 OH228480 4.553 8.022 11.328 -0.1379 0.4803 0.0668 23969TIP3 H128481 4.615 8.065 11.270 -0.8109 1.0093 -0.2793 23969TIP3 H228482 4.516 8.093 11.381 -0.7912 0.2452 -0.0677 23970TIP3 OH228483 3.300 10.218 5.379 0.4012 0.2271 0.1430 23970TIP3 H128484 3.306 10.241 5.472 1.1192 0.3672 0.0624 23970TIP3 H228485 3.370 10.154 5.366 1.4951 1.5555 -0.7113 23971TIP3 OH228486 11.594 2.192 9.745 0.2313 -0.0505 0.5214 23971TIP3 H128487 11.530 2.215 9.677 0.1963 -0.5298 0.3876 23971TIP3 H228488 11.626 2.105 9.720 -0.0431 -0.3893 1.3055 23972TIP3 OH228489 8.768 6.183 3.414 -0.6165 -0.6457 0.5545 23972TIP3 H128490 8.828 6.119 3.451 2.1349 1.6354 0.3990 23972TIP3 H228491 8.692 6.181 3.472 0.2568 -2.5692 1.7211 23973TIP3 OH228492 3.751 0.296 13.552 0.2571 -0.8873 0.0160 23973TIP3 H128493 3.831 0.296 13.501 2.1802 0.0619 2.7772 23973TIP3 H228494 3.781 0.304 13.643 -2.9997 0.4765 1.1138 23974TIP3 OH228495 4.443 3.235 3.928 0.4490 -0.4315 -0.6125 23974TIP3 H128496 4.353 3.257 3.903 0.8495 -0.1714 -1.8920 23974TIP3 H228497 4.448 3.140 3.919 0.7089 -0.3074 -2.0430 23975TIP3 OH228498 10.315 10.284 8.748 -0.1103 -0.3744 0.0118 23975TIP3 H128499 10.334 10.246 8.834 -0.2974 3.0409 1.7355 23975TIP3 H228500 10.400 10.308 8.712 -0.1531 1.2514 0.8781 23976TIP3 OH228501 4.542 9.553 1.660 0.2306 -0.2120 0.4744 23976TIP3 H128502 4.520 9.476 1.713 -0.2508 0.6956 1.6147 23976TIP3 H228503 4.463 9.606 1.659 0.5196 0.2265 -0.4072 23977TIP3 OH228504 1.080 9.285 2.016 0.0324 0.2812 0.1469 23977TIP3 H128505 1.057 9.200 1.979 -1.7185 -0.2328 2.2359 23977TIP3 H228506 1.085 9.343 1.940 -3.9231 -0.5716 -0.9700 23978TIP3 OH228507 10.702 9.559 0.724 -0.4867 -0.0340 0.1103 23978TIP3 H128508 10.764 9.495 0.689 -1.3394 -2.3199 2.3972 23978TIP3 H228509 10.616 9.523 0.701 -0.9924 -0.0367 1.8592 23979TIP3 OH228510 3.418 8.138 10.719 -0.6452 0.4479 0.1077 23979TIP3 H128511 3.358 8.209 10.698 0.0389 0.9078 -0.3166 23979TIP3 H228512 3.366 8.077 10.770 -0.7493 2.1797 2.2084 23980TIP3 OH228513 10.581 0.248 1.974 0.2539 -0.5897 -0.0282 23980TIP3 H128514 10.536 0.179 1.925 0.2932 0.4920 -1.6572 23980TIP3 H228515 10.514 0.313 1.993 0.7368 0.2086 -0.9432 23981TIP3 OH228516 1.058 11.445 11.294 0.1192 -0.2198 -0.7438 23981TIP3 H128517 1.129 11.388 11.266 1.6610 1.0904 0.2725 23981TIP3 H228518 1.070 11.452 11.389 0.0083 1.7280 -0.8222 23982TIP3 OH228519 10.091 6.894 9.571 0.0298 0.0314 0.7148 23982TIP3 H128520 10.081 6.950 9.648 0.6545 1.1523 0.0045 23982TIP3 H228521 10.003 6.860 9.554 -0.2053 0.1673 1.6097 23983TIP3 OH228522 2.976 0.702 12.730 -0.1237 0.4496 0.3881 23983TIP3 H128523 3.058 0.735 12.693 -0.1489 0.4510 0.3336 23983TIP3 H228524 2.983 0.720 12.824 -0.1941 0.7320 0.3407 23984TIP3 OH228525 11.364 7.661 2.985 -0.6686 0.4858 0.1741 23984TIP3 H128526 11.441 7.716 2.996 -1.7099 2.2205 -0.7746 23984TIP3 H228527 11.321 7.661 3.070 -0.3005 0.5729 0.3604 23985TIP3 OH228528 6.458 5.563 10.854 -0.2420 0.0787 -0.4674 23985TIP3 H128529 6.459 5.508 10.933 2.0202 -1.3943 -1.4485 23985TIP3 H228530 6.434 5.650 10.887 -1.4910 -0.9098 1.4981 23986TIP3 OH228531 0.997 10.905 9.829 -0.3360 0.0782 -0.0869 23986TIP3 H128532 0.989 10.843 9.756 -1.4056 0.8123 -0.6084 23986TIP3 H228533 0.994 10.991 9.788 0.5224 0.4951 0.6957 23987TIP3 OH228534 5.433 3.665 13.485 -0.2434 0.0978 0.4575 23987TIP3 H128535 5.417 3.739 13.426 -0.2262 0.6525 1.1322 23987TIP3 H228536 5.411 3.588 13.433 0.7177 0.5099 -0.6058 23988TIP3 OH228537 8.927 10.305 2.628 -0.4455 -0.1227 -0.2801 23988TIP3 H128538 8.960 10.323 2.716 -1.5867 0.5826 0.0310 23988TIP3 H228539 9.000 10.325 2.570 0.6326 -1.5079 0.5496 23989TIP3 OH228540 5.367 2.587 12.758 -0.1388 -0.1953 -0.2326 23989TIP3 H128541 5.309 2.578 12.834 -0.7577 -0.5532 -0.7354 23989TIP3 H228542 5.373 2.498 12.723 2.0523 -0.5012 0.7583 23990TIP3 OH228543 10.831 10.589 1.183 -0.5005 -0.3921 -0.0210 23990TIP3 H128544 10.895 10.540 1.234 -0.7484 0.9156 1.6170 23990TIP3 H228545 10.880 10.619 1.106 0.5215 -0.4431 0.5919 23991TIP3 OH228546 1.536 10.152 11.075 -0.2596 -0.3186 -0.1264 23991TIP3 H128547 1.460 10.192 11.033 0.4209 1.1914 0.0327 23991TIP3 H228548 1.602 10.221 11.077 0.5729 -1.1106 1.2006 23992TIP3 OH228549 6.351 7.989 0.095 0.5821 0.0799 -0.2204 23992TIP3 H128550 6.335 7.911 0.042 -0.2059 -0.2840 0.5321 23992TIP3 H228551 6.443 8.012 0.078 0.7964 -0.9703 -0.5028 23993TIP3 OH228552 2.544 6.489 9.919 0.7798 0.5995 -0.1461 23993TIP3 H128553 2.593 6.565 9.949 0.8206 0.9693 -1.0895 23993TIP3 H228554 2.583 6.467 9.834 0.6910 -0.4055 0.0545 23994TIP3 OH228555 10.017 8.861 8.844 -0.1855 -0.1866 -0.3678 23994TIP3 H128556 9.996 8.872 8.752 0.4105 0.4654 -0.4376 23994TIP3 H228557 10.108 8.831 8.845 0.1352 0.7634 0.0309 23995TIP3 OH228558 10.044 9.035 9.062 -0.3035 -0.2093 -0.1729 23995TIP3 H128559 10.139 9.047 9.071 -0.2772 -0.8346 0.4493 23995TIP3 H228560 10.033 8.994 8.976 -0.1001 0.7454 -0.6729 23996TIP3 OH228561 8.130 0.722 1.092 -0.2976 -0.3659 0.3593 23996TIP3 H128562 8.102 0.660 1.024 2.3368 0.5744 -1.7850 23996TIP3 H228563 8.154 0.667 1.166 -1.7470 -1.5670 -0.0178 23997TIP3 OH228564 3.239 9.643 11.151 -0.2820 -0.3261 0.5815 23997TIP3 H128565 3.156 9.607 11.119 -0.0715 -0.4979 0.2235 23997TIP3 H228566 3.303 9.622 11.082 -0.4111 1.9557 -0.3230 23998TIP3 OH228567 1.755 5.937 11.762 -0.2691 0.1088 -0.4797 23998TIP3 H128568 1.666 5.902 11.752 -0.4791 0.6426 -0.4974 23998TIP3 H228569 1.743 6.031 11.774 0.0654 -0.1361 2.7078 23999TIP3 OH228570 10.694 2.451 0.489 -0.5705 0.1674 -0.1105 23999TIP3 H128571 10.681 2.386 0.558 1.4026 -1.7383 -1.4021 23999TIP3 H228572 10.607 2.487 0.473 -1.1654 0.3790 3.0180 24000TIP3 OH228573 11.393 6.773 3.239 0.3671 -0.3982 0.2445 24000TIP3 H128574 11.328 6.784 3.170 -0.1375 -0.5735 0.6806 24000TIP3 H228575 11.414 6.862 3.268 0.3050 -0.3432 0.1197 24001TIP3 OH228576 2.752 3.355 4.005 -0.3374 0.3156 0.0282 24001TIP3 H128577 2.703 3.399 3.935 -0.3154 -0.4897 -0.5190 24001TIP3 H228578 2.736 3.407 4.083 0.1896 1.6336 -0.7097 24002TIP3 OH228579 3.622 6.360 11.595 0.1711 0.8371 -0.0758 24002TIP3 H128580 3.627 6.288 11.532 -0.3737 0.3819 0.3848 24002TIP3 H228581 3.635 6.439 11.542 -1.4184 0.5556 -0.9778 24003TIP3 OH228582 0.771 9.474 0.186 0.5448 -0.4484 -0.2708 24003TIP3 H128583 0.761 9.427 0.268 -0.8104 0.6038 0.2106 24003TIP3 H228584 0.854 9.521 0.195 0.7789 -0.9378 0.1684 24004TIP3 OH228585 0.066 8.985 5.041 -0.3577 0.1049 0.8377 24004TIP3 H128586 0.005 8.945 4.979 2.0770 0.3747 -1.9666 24004TIP3 H228587 0.062 8.930 5.119 -0.7979 -2.6441 -0.9948 24005TIP3 OH228588 3.638 6.209 0.966 -0.6247 0.2362 0.4555 24005TIP3 H128589 3.583 6.208 1.045 -0.5127 -1.2824 0.5365 24005TIP3 H228590 3.702 6.278 0.983 -0.2036 -0.4861 1.9796 24006TIP3 OH228591 2.796 8.879 11.133 0.1329 0.0489 -0.1200 24006TIP3 H128592 2.709 8.906 11.162 -0.3288 -0.2080 -1.1998 24006TIP3 H228593 2.841 8.853 11.213 -0.9470 -0.2757 0.4071 24007TIP3 OH228594 9.446 4.014 12.236 0.4156 0.2842 -0.3705 24007TIP3 H128595 9.519 3.962 12.202 0.8110 0.4961 0.1323 24007TIP3 H228596 9.416 3.965 12.313 0.2932 0.4085 -0.3387 24008TIP3 OH228597 11.450 5.889 1.706 -0.2647 0.1581 -0.5688 24008TIP3 H128598 11.413 5.894 1.795 -2.4986 0.5346 -1.4594 24008TIP3 H228599 11.479 5.798 1.698 -1.3888 -0.2814 0.0621 24009TIP3 OH228600 9.583 10.225 9.947 -0.1670 0.5783 -0.6617 24009TIP3 H128601 9.678 10.216 9.938 -0.0893 0.5208 0.0998 24009TIP3 H228602 9.567 10.319 9.942 -0.1259 0.5520 -1.2880 24010TIP3 OH228603 8.079 7.513 11.373 0.2589 -0.8259 -0.2147 24010TIP3 H128604 7.999 7.530 11.423 0.5352 -0.1075 -0.0091 24010TIP3 H228605 8.085 7.586 11.312 1.7393 0.1791 1.0332 24011TIP3 OH228606 5.464 7.106 11.208 -0.5121 -0.2256 0.4484 24011TIP3 H128607 5.416 7.143 11.282 -1.0798 -1.1425 0.5517 24011TIP3 H228608 5.413 7.129 11.131 -0.6165 -0.3745 0.4707 24012TIP3 OH228609 6.238 9.550 0.557 -0.1856 -0.3246 -0.4896 24012TIP3 H128610 6.310 9.487 0.558 -1.2452 -1.6076 -1.2025 24012TIP3 H228611 6.247 9.596 0.474 0.5016 0.3756 -0.0363 24013TIP3 OH228612 5.236 6.857 10.055 -0.0841 -0.4355 -0.5086 24013TIP3 H128613 5.312 6.812 10.093 0.9927 2.0123 0.5081 24013TIP3 H228614 5.271 6.905 9.980 -1.0256 -0.7009 -1.1333 24014TIP3 OH228615 11.153 1.011 0.495 0.2037 0.4629 0.2486 24014TIP3 H128616 11.182 0.947 0.430 -0.8056 -1.4223 1.5527 24014TIP3 H228617 11.184 1.095 0.461 0.6949 -0.5630 -2.0656 24015TIP3 OH228618 3.831 1.466 0.064 0.5547 0.2504 0.4215 24015TIP3 H128619 3.895 1.395 0.067 1.1151 0.7849 1.6295 24015TIP3 H228620 3.845 1.507 -0.022 -0.6714 -1.8569 -0.8650 24016TIP3 OH228621 3.467 3.819 11.756 0.0181 -0.3568 -0.0360 24016TIP3 H128622 3.418 3.901 11.743 -0.8685 -0.9093 -0.2741 24016TIP3 H228623 3.405 3.762 11.801 0.9534 -0.5910 0.9690 24017TIP3 OH228624 3.057 7.598 0.860 0.2466 -0.3002 0.0047 24017TIP3 H128625 3.081 7.685 0.895 -3.0694 0.8629 -0.2748 24017TIP3 H228626 3.062 7.540 0.936 1.9196 0.2173 0.3377 24018TIP3 OH228627 5.868 9.422 10.018 -0.1419 0.4428 0.0628 24018TIP3 H128628 5.775 9.435 10.038 -0.2388 -0.2079 0.0799 24018TIP3 H228629 5.870 9.409 9.923 0.0200 1.1346 -0.0332 24019TIP3 OH228630 4.565 10.332 4.619 -0.0736 0.1090 -0.4267 24019TIP3 H128631 4.543 10.275 4.693 -1.0794 -0.3902 -1.0905 24019TIP3 H228632 4.506 10.304 4.549 1.9679 -0.5574 -1.9719 24020TIP3 OH228633 10.085 10.640 2.717 0.3501 0.3291 -0.3077 24020TIP3 H128634 10.147 10.600 2.779 0.0809 -0.3852 -0.4875 24020TIP3 H228635 10.025 10.569 2.695 0.6507 0.4741 -1.6707 24021TIP3 OH228636 5.533 3.678 11.423 0.3184 -0.1638 -0.0032 24021TIP3 H128637 5.468 3.730 11.376 -0.7511 -1.0302 0.4674 24021TIP3 H228638 5.511 3.587 11.401 2.6878 -0.4552 -1.5440 24022TIP3 OH228639 3.671 3.096 4.730 -0.6225 -0.1714 -0.0612 24022TIP3 H128640 3.615 3.168 4.758 -0.4700 0.3791 -1.1356 24022TIP3 H228641 3.749 3.138 4.696 -0.7926 -0.7963 -1.2864 24023TIP3 OH228642 5.231 8.502 11.555 0.1715 -0.1503 -0.0682 24023TIP3 H128643 5.169 8.522 11.484 -1.4755 -0.3213 1.2533 24023TIP3 H228644 5.267 8.417 11.531 -1.0223 -0.6149 -0.3083 24024TIP3 OH228645 0.870 9.177 0.005 -0.2047 0.2598 0.5164 24024TIP3 H128646 0.918 9.257 0.027 -1.7718 0.9957 1.4634 24024TIP3 H228647 0.890 9.116 0.077 1.7661 -0.6106 -0.6973 24025TIP3 OH228648 7.279 3.551 4.268 -0.4176 0.8372 0.2300 24025TIP3 H128649 7.367 3.557 4.230 -0.3718 0.7948 0.3279 24025TIP3 H228650 7.231 3.493 4.208 -0.0540 -0.0358 0.7643 24026TIP3 OH228651 4.135 4.452 0.206 0.7736 -0.0248 -0.6961 24026TIP3 H128652 4.089 4.530 0.238 1.9334 -0.1375 1.4375 24026TIP3 H228653 4.098 4.380 0.257 1.7178 -0.4468 -0.5892 24027TIP3 OH228654 11.203 0.904 9.964 -0.1324 0.3586 0.0801 24027TIP3 H128655 11.264 0.946 10.023 -0.1507 1.5635 -0.7166 24027TIP3 H228656 11.145 0.853 10.021 1.2717 -0.3916 0.8790 24028TIP3 OH228657 2.412 7.562 13.100 0.0211 0.0644 0.3443 24028TIP3 H128658 2.471 7.630 13.068 1.1456 -0.4099 1.3246 24028TIP3 H228659 2.345 7.555 13.033 1.8065 -0.3221 -1.5166 24029TIP3 OH228660 6.667 6.759 0.842 0.3440 -0.0190 0.3317 24029TIP3 H128661 6.601 6.713 0.790 0.8314 0.9122 -1.1566 24029TIP3 H228662 6.734 6.693 0.860 -1.0895 -1.0741 2.1627 24030TIP3 OH228663 4.373 9.903 3.468 0.0137 -0.2301 -0.3089 24030TIP3 H128664 4.395 9.907 3.561 -0.7313 0.8902 -0.1516 24030TIP3 H228665 4.441 9.849 3.429 0.0185 -1.1867 0.9746 24031TIP3 OH228666 1.971 1.662 12.692 0.3457 0.1640 -0.2989 24031TIP3 H128667 1.944 1.711 12.614 -0.6374 0.0592 -0.0389 24031TIP3 H228668 2.065 1.681 12.701 0.6540 -0.4134 -1.9217 24032TIP3 OH228669 7.534 1.126 9.188 0.2511 0.1710 0.4976 24032TIP3 H128670 7.523 1.187 9.116 -1.0214 0.4638 0.9026 24032TIP3 H228671 7.498 1.044 9.156 1.5019 -0.2495 0.1291 24033TIP3 OH228672 5.377 10.494 1.906 0.1170 0.1004 0.1781 24033TIP3 H128673 5.464 10.487 1.866 -0.2896 0.0252 -0.7328 24033TIP3 H228674 5.388 10.558 1.976 1.0171 -0.2778 0.4088 24034TIP3 OH228675 7.629 0.938 10.043 -0.0534 -0.2331 0.2277 24034TIP3 H128676 7.610 0.956 9.951 -1.1166 -0.9810 0.2913 24034TIP3 H228677 7.635 1.025 10.084 -1.6890 0.0813 -0.1386 24035TIP3 OH228678 3.049 5.943 12.622 0.2782 -0.2098 0.4065 24035TIP3 H128679 3.144 5.952 12.628 0.2694 0.0249 0.1853 24035TIP3 H228680 3.030 5.949 12.529 -0.1313 1.6016 0.5757 24036TIP3 OH228681 1.336 9.050 10.298 0.0999 -0.4273 0.3281 24036TIP3 H128682 1.247 9.077 10.274 0.1725 0.5619 1.1113 24036TIP3 H228683 1.324 8.970 10.349 -0.3391 -0.3738 0.3121 24037TIP3 OH228684 3.609 0.752 1.878 -0.7210 0.8282 0.0019 24037TIP3 H128685 3.624 0.665 1.842 -2.6364 0.0157 1.0409 24037TIP3 H228686 3.629 0.811 1.805 1.9961 -0.3020 -0.3160 24038TIP3 OH228687 9.830 7.668 10.545 -0.0357 0.0465 -0.5153 24038TIP3 H128688 9.737 7.676 10.568 0.1306 -0.5888 0.4363 24038TIP3 H228689 9.848 7.574 10.551 0.7440 0.2031 -0.3822 24039TIP3 OH228690 5.329 8.684 3.074 0.0540 0.0185 0.1338 24039TIP3 H128691 5.343 8.725 2.989 0.4100 -1.7683 -0.7211 24039TIP3 H228692 5.417 8.668 3.108 -0.0740 1.6608 1.3716 24040TIP3 OH228693 4.738 3.590 4.399 0.1745 0.5618 -0.2404 24040TIP3 H128694 4.833 3.583 4.396 0.0436 -1.9563 -2.5896 24040TIP3 H228695 4.711 3.521 4.460 -0.1890 0.7291 -0.2081 24041TIP3 OH228696 2.302 8.024 2.590 -0.2870 -0.5652 -0.2631 24041TIP3 H128697 2.333 8.019 2.680 -1.1150 -2.4577 -0.0404 24041TIP3 H228698 2.255 8.107 2.585 0.0479 -0.2923 0.9403 24042TIP3 OH228699 4.627 11.318 10.575 0.1151 -0.5208 -0.2601 24042TIP3 H128700 4.710 11.354 10.607 2.0665 -2.4476 -2.7721 24042TIP3 H228701 4.572 11.396 10.561 1.3656 0.8021 1.6597 24043TIP3 OH228702 4.143 3.979 11.132 -0.7416 -0.5286 -0.4699 24043TIP3 H128703 4.211 3.957 11.195 -0.9854 -1.2740 -0.4617 24043TIP3 H228704 4.079 4.031 11.182 -0.5239 -0.4149 -0.3112 24044TIP3 OH228705 2.292 7.520 11.947 0.1521 0.1263 -0.8489 24044TIP3 H128706 2.267 7.513 12.039 0.4975 0.1152 -0.7524 24044TIP3 H228707 2.233 7.586 11.910 0.2061 0.3446 -0.5463 24045TIP3 OH228708 0.377 9.467 13.448 -0.0416 0.2326 -0.2216 24045TIP3 H128709 0.361 9.403 13.379 1.1137 -0.5746 0.2246 24045TIP3 H228710 0.460 9.507 13.424 0.2832 0.0649 0.5990 24046TIP3 OH228711 8.765 9.876 13.024 -0.2921 -0.3717 0.4809 24046TIP3 H128712 8.684 9.829 13.045 -0.6548 -0.4857 -1.0513 24046TIP3 H228713 8.830 9.840 13.084 -0.7134 -2.3981 -0.1712 24047TIP3 OH228714 7.003 1.544 13.577 -0.1895 -0.1130 -0.0085 24047TIP3 H128715 6.992 1.556 13.483 0.5248 -0.9158 -0.2091 24047TIP3 H228716 7.071 1.607 13.602 0.9360 -1.1178 -0.3906 24048TIP3 OH228717 8.731 0.985 9.740 0.0591 0.6182 0.3739 24048TIP3 H128718 8.741 0.955 9.830 -0.1317 0.3730 0.3135 24048TIP3 H228719 8.768 0.915 9.687 -1.8699 -0.2857 0.1426 24049TIP3 OH228720 5.460 11.135 2.604 -0.5981 -0.3220 0.5011 24049TIP3 H128721 5.470 11.127 2.699 1.9522 -0.1554 0.3115 24049TIP3 H228722 5.520 11.070 2.569 -0.8542 0.2321 -1.0114 24050TIP3 OH228723 9.961 0.248 0.063 -0.2851 0.0663 -0.3774 24050TIP3 H128724 10.042 0.297 0.050 0.3172 -0.9310 -0.5285 24050TIP3 H228725 9.923 0.284 0.143 -0.4947 1.5852 -1.1300 24051TIP3 OH228726 10.015 7.302 10.780 -0.1642 -0.8350 -0.7825 24051TIP3 H128727 9.978 7.220 10.746 0.2837 -0.7334 -1.5308 24051TIP3 H228728 9.963 7.370 10.738 0.8319 -0.6918 -1.7935 24052TIP3 OH228729 5.059 9.571 12.525 0.3955 0.3476 0.4284 24052TIP3 H128730 5.091 9.594 12.438 1.4015 -1.3274 0.3071 24052TIP3 H228731 4.981 9.625 12.538 -0.3800 -0.1185 -1.9234 24053TIP3 OH228732 2.705 9.498 9.296 -0.1477 0.5196 -0.2244 24053TIP3 H128733 2.775 9.478 9.234 0.2135 0.9903 0.0225 24053TIP3 H228734 2.716 9.434 9.366 1.6890 2.1924 1.1075 24054TIP3 OH228735 1.212 0.746 9.396 0.3926 -0.1755 0.4274 24054TIP3 H128736 1.179 0.669 9.348 -1.5161 0.2769 0.9609 24054TIP3 H228737 1.197 0.819 9.336 -0.4851 0.1631 1.0458 24055TIP3 OH228738 0.353 0.470 2.704 -0.1227 -0.1722 0.1428 24055TIP3 H128739 0.304 0.487 2.623 -0.2777 0.7115 0.4061 24055TIP3 H228740 0.334 0.546 2.760 0.5757 -0.4086 0.7227 24056TIP3 OH228741 2.337 4.124 3.806 -0.1172 -0.2240 0.4257 24056TIP3 H128742 2.262 4.077 3.844 -0.3407 -0.1927 0.0225 24056TIP3 H228743 2.304 4.159 3.724 0.4698 -0.5943 0.0252 24057TIP3 OH228744 5.700 9.469 11.982 0.1270 -0.2227 0.6854 24057TIP3 H128745 5.742 9.554 11.969 -0.8872 0.0403 -1.0880 24057TIP3 H228746 5.630 9.486 12.045 -0.0294 0.2331 0.3892 24058TIP3 OH228747 4.807 9.962 9.257 -0.7797 0.5358 1.0628 24058TIP3 H128748 4.751 9.985 9.182 -1.9482 -1.7401 1.1436 24058TIP3 H228749 4.842 9.876 9.234 -1.8668 -0.6351 3.4332 24059TIP3 OH228750 5.284 1.850 11.709 0.0763 0.0303 0.2762 24059TIP3 H128751 5.240 1.829 11.627 0.6674 0.4005 -0.1437 24059TIP3 H228752 5.264 1.943 11.724 1.0281 0.3257 -0.1409 24060TIP3 OH228753 7.082 4.232 0.759 -0.3700 0.7165 -0.1787 24060TIP3 H128754 7.125 4.162 0.710 -2.5666 -0.7674 -0.1429 24060TIP3 H228755 7.132 4.240 0.840 0.9305 0.4223 -0.9296 24061TIP3 OH228756 0.739 9.176 3.603 0.5705 0.3910 -0.1025 24061TIP3 H128757 0.736 9.271 3.593 -0.9908 0.4304 0.4926 24061TIP3 H228758 0.762 9.144 3.515 1.0412 1.2895 -0.3278 24062TIP3 OH228759 11.572 9.527 12.878 0.2742 -0.6590 0.2246 24062TIP3 H128760 11.665 9.547 12.865 -0.0082 0.6163 0.1107 24062TIP3 H228761 11.525 9.602 12.841 -0.7243 2.1439 6.1112 24063TIP3 OH228762 9.109 8.808 9.751 -0.0930 0.6567 0.3206 24063TIP3 H128763 9.145 8.849 9.829 0.3177 -0.1113 0.5525 24063TIP3 H228764 9.152 8.722 9.748 1.2512 1.3348 -1.7262 24064TIP3 OH228765 10.873 10.140 2.688 -0.2585 -0.0178 0.2136 24064TIP3 H128766 10.868 10.214 2.627 -1.3994 0.3856 0.7535 24064TIP3 H228767 10.861 10.180 2.774 -1.3596 -0.8664 0.4802 24065TIP3 OH228768 2.959 6.389 1.537 -0.4574 -0.3062 0.1946 24065TIP3 H128769 2.952 6.445 1.615 0.3512 -0.9485 0.7545 24065TIP3 H228770 2.878 6.338 1.537 -0.5908 -0.1022 0.4615 24066TIP3 OH228771 7.864 8.135 11.836 0.3501 0.1997 -0.0286 24066TIP3 H128772 7.837 8.103 11.922 -0.7437 0.0818 -0.3927 24066TIP3 H228773 7.783 8.171 11.798 1.2668 2.2405 -0.1513 24067TIP3 OH228774 0.963 10.482 4.504 0.0482 -0.1559 0.4070 24067TIP3 H128775 0.969 10.519 4.592 1.6251 3.8042 -1.1161 24067TIP3 H228776 0.870 10.468 4.490 -0.1821 -1.8044 2.9365 24068TIP3 OH228777 0.384 1.983 0.863 -0.1978 0.4923 0.1094 24068TIP3 H128778 0.330 1.998 0.785 0.9966 0.3176 -0.7708 24068TIP3 H228779 0.340 1.911 0.909 -0.6911 0.3258 -0.6041 24069TIP3 OH228780 4.202 9.325 2.111 -0.4236 -0.1158 0.7227 24069TIP3 H128781 4.218 9.238 2.075 -0.2904 -0.6063 1.9106 24069TIP3 H228782 4.108 9.329 2.124 -0.4953 0.1345 0.1775 24070TIP3 OH228783 2.993 10.492 9.790 -0.4710 0.1566 0.2846 24070TIP3 H128784 3.086 10.502 9.809 -0.9321 0.9855 2.4194 24070TIP3 H228785 2.977 10.551 9.716 0.6154 0.3305 0.1783 24071TIP3 OH228786 4.849 3.071 10.698 0.1608 0.0533 0.0081 24071TIP3 H128787 4.938 3.082 10.665 -0.0141 0.7197 -0.2528 24071TIP3 H228788 4.856 3.003 10.765 0.8890 0.1913 0.0771 24072TIP3 OH228789 2.559 4.343 0.499 -0.1019 0.3535 -0.0751 24072TIP3 H128790 2.616 4.419 0.511 -0.4357 0.7726 -1.0341 24072TIP3 H228791 2.616 4.268 0.512 0.5799 0.7692 -0.5668 24073TIP3 OH228792 2.214 2.122 11.705 0.4582 -0.4221 -0.5401 24073TIP3 H128793 2.280 2.191 11.703 1.0078 -0.8672 0.9142 24073TIP3 H228794 2.172 2.127 11.619 0.6242 1.5571 -0.5505 24074TIP3 OH228795 1.516 9.472 4.809 -0.1619 0.3337 0.3441 24074TIP3 H128796 1.463 9.499 4.884 -1.4455 1.9691 -1.0685 24074TIP3 H228797 1.598 9.441 4.847 -0.5690 1.5806 2.3801 24075TIP3 OH228798 0.179 10.744 0.041 0.3898 -0.0881 -0.0746 24075TIP3 H128799 0.192 10.696 -0.041 -0.0187 -0.6086 0.1702 24075TIP3 H228800 0.097 10.712 0.076 -0.4079 1.4959 -0.4019 24076TIP3 OH228801 0.274 5.124 11.569 0.3800 0.1773 0.6838 24076TIP3 H128802 0.183 5.096 11.563 -0.1301 1.9982 -0.6650 24076TIP3 H228803 0.282 5.164 11.656 0.0761 -0.5236 1.0409 24077TIP3 OH228804 9.452 10.464 3.919 -0.2685 0.8534 0.5836 24077TIP3 H128805 9.548 10.463 3.922 -0.1877 0.0851 -1.0314 24077TIP3 H228806 9.426 10.515 3.996 1.3940 0.0674 1.7377 24078TIP3 OH228807 5.835 10.619 8.916 -0.1522 0.0043 0.3195 24078TIP3 H128808 5.888 10.698 8.918 -0.7078 0.4647 -1.4252 24078TIP3 H228809 5.781 10.628 8.837 -3.3124 -0.1085 2.2913 24079TIP3 OH228810 11.651 5.752 10.420 -0.2000 -0.7516 0.1663 24079TIP3 H128811 11.576 5.695 10.400 -0.5155 0.1645 -1.3983 24079TIP3 H228812 11.613 5.824 10.472 -0.4724 -0.1509 -0.8480 24080TIP3 OH228813 3.525 0.469 11.267 0.4654 0.0707 0.3023 24080TIP3 H128814 3.455 0.468 11.333 0.5094 0.4567 0.3574 24080TIP3 H228815 3.517 0.555 11.226 0.3242 -0.2370 -0.3251 24081TIP3 OH228816 1.486 4.461 11.575 -0.0791 0.1743 -0.0960 24081TIP3 H128817 1.416 4.413 11.529 -2.3083 2.9876 0.1139 24081TIP3 H228818 1.507 4.534 11.517 0.8807 0.8025 1.0053 24082TIP3 OH228819 11.590 6.847 1.617 -0.2838 0.1070 -0.4346 24082TIP3 H128820 11.532 6.924 1.618 -0.9864 -0.4035 0.5304 24082TIP3 H228821 11.577 6.807 1.703 1.1221 -0.3305 -0.4059 24083TIP3 OH228822 3.985 9.199 11.628 -0.1115 0.0498 0.3891 24083TIP3 H128823 3.924 9.133 11.660 -0.7763 0.9733 1.1019 24083TIP3 H228824 4.054 9.150 11.585 -2.1645 -1.0433 -1.9303 24084TIP3 OH228825 9.880 0.140 10.925 -0.0003 -0.1538 -0.3134 24084TIP3 H128826 9.949 0.086 10.885 -0.5061 0.0675 -1.4932 24084TIP3 H228827 9.849 0.087 10.999 1.6817 -0.0954 0.4974 24085TIP3 OH228828 2.214 10.413 10.922 -0.3735 0.4917 0.3100 24085TIP3 H128829 2.246 10.409 10.832 -0.2218 1.3445 0.3213 24085TIP3 H228830 2.134 10.464 10.918 -0.5991 0.1725 0.6029 24086TIP3 OH228831 4.023 5.882 3.588 -0.7238 0.2376 0.0530 24086TIP3 H128832 4.046 5.799 3.630 -2.8073 -0.6216 -0.3772 24086TIP3 H228833 4.084 5.945 3.626 3.7312 -2.0273 -2.5020 24087TIP3 OH228834 0.809 11.655 0.170 -0.6618 -0.7888 0.3229 24087TIP3 H128835 0.900 11.635 0.189 -0.8506 0.4483 3.0983 24087TIP3 H228836 0.773 11.574 0.134 1.2448 -1.6335 0.1912 24088TIP3 OH228837 6.971 5.715 3.555 0.2905 -0.3261 0.4281 24088TIP3 H128838 6.961 5.687 3.463 -0.6431 -0.1747 0.4717 24088TIP3 H228839 6.928 5.646 3.605 0.1640 -0.0478 0.7030 24089TIP3 OH228840 9.237 5.285 11.651 0.6751 -0.1037 0.0694 24089TIP3 H128841 9.253 5.297 11.745 0.7616 -0.0185 0.0442 24089TIP3 H228842 9.319 5.310 11.609 -0.1278 2.3083 -0.2005 24090TIP3 OH228843 9.884 0.181 12.544 0.0162 -0.0678 -0.0089 24090TIP3 H128844 9.955 0.118 12.535 1.4333 1.3042 0.9831 24090TIP3 H228845 9.856 0.199 12.454 1.0920 -0.4716 -0.4377 24091TIP3 OH228846 4.429 10.659 9.551 0.0443 0.4488 0.1285 24091TIP3 H128847 4.517 10.622 9.558 -0.3194 -1.2524 -2.7067 24091TIP3 H228848 4.443 10.749 9.523 0.9327 -0.1652 -1.5338 24092TIP3 OH228849 4.838 7.906 3.936 -0.6361 -0.0343 -0.2884 24092TIP3 H128850 4.838 7.978 3.873 -0.0343 1.1462 1.0298 24092TIP3 H228851 4.928 7.874 3.937 -0.2583 0.9939 1.1007 24093TIP3 OH228852 0.391 9.773 1.338 -0.4389 -0.2489 0.1995 24093TIP3 H128853 0.322 9.763 1.404 -2.1556 2.5052 -0.9692 24093TIP3 H228854 0.455 9.831 1.379 -0.4298 -0.2571 0.1972 24094TIP3 OH228855 4.809 4.760 3.660 0.7304 0.0131 -0.0087 24094TIP3 H128856 4.784 4.762 3.568 -0.0028 0.7442 0.1876 24094TIP3 H228857 4.782 4.674 3.691 -0.9058 0.4898 -0.0037 24095TIP3 OH228858 6.894 4.842 9.614 -0.3011 -0.1622 -1.1201 24095TIP3 H128859 6.869 4.888 9.694 0.4321 -1.1227 -0.3195 24095TIP3 H228860 6.967 4.893 9.579 -0.1773 -0.1215 -0.8068 24096TIP3 OH228861 5.117 2.027 1.907 -0.6037 -0.1384 0.4799 24096TIP3 H128862 5.076 1.952 1.950 1.5880 -1.4341 0.4944 24096TIP3 H228863 5.211 2.016 1.925 0.0160 1.3577 -1.4707 24097TIP3 OH228864 3.326 1.616 1.091 -0.3566 -0.0319 0.7539 24097TIP3 H128865 3.378 1.671 1.149 0.9210 -1.9983 1.5780 24097TIP3 H228866 3.242 1.606 1.136 -0.2480 0.4208 1.0630 24098TIP3 OH228867 3.991 1.961 2.086 0.0937 0.8896 -0.4628 24098TIP3 H128868 4.068 2.013 2.063 0.9999 -0.3798 -0.4200 24098TIP3 H228869 4.011 1.873 2.053 -0.1911 -0.1054 1.8148 24099TIP3 OH228870 6.019 7.902 1.392 0.2936 -0.7005 0.6470 24099TIP3 H128871 6.108 7.866 1.383 0.2599 -0.7226 0.3897 24099TIP3 H228872 6.033 7.995 1.406 0.4749 -1.0375 3.3298 24100TIP3 OH228873 6.181 11.291 10.414 -0.1054 0.2845 -0.6635 24100TIP3 H128874 6.208 11.320 10.501 1.4367 -0.4302 -0.8777 24100TIP3 H228875 6.145 11.370 10.373 1.9126 1.4027 -0.4304 24101TIP3 OH228876 10.468 5.615 0.870 0.1350 -0.0462 -0.0019 24101TIP3 H128877 10.409 5.613 0.794 2.2071 -0.5071 -1.6916 24101TIP3 H228878 10.496 5.524 0.880 3.4525 0.6434 -1.7318 24102TIP3 OH228879 6.843 9.708 11.730 -0.7214 -0.1775 0.1022 24102TIP3 H128880 6.882 9.723 11.644 0.3616 -1.3727 0.3485 24102TIP3 H228881 6.829 9.614 11.734 1.8004 -0.5790 2.2248 24103TIP3 OH228882 1.700 8.079 12.620 -0.4900 0.0751 -0.2828 24103TIP3 H128883 1.739 8.077 12.533 1.2714 -0.2018 0.4480 24103TIP3 H228884 1.771 8.048 12.678 -1.7398 -0.1577 1.1852 24104TIP3 OH228885 2.713 9.865 12.925 0.2728 0.2065 0.3679 24104TIP3 H128886 2.664 9.783 12.928 -0.3975 0.6219 1.3468 24104TIP3 H228887 2.795 9.843 12.880 -1.0902 -0.3287 -2.0076 24105TIP3 OH228888 7.609 1.431 3.262 0.0306 -0.8747 0.0040 24105TIP3 H128889 7.616 1.527 3.264 -1.9925 -0.6873 -0.1737 24105TIP3 H228890 7.645 1.403 3.347 1.2389 -0.0409 -0.2037 24106TIP3 OH228891 4.824 6.600 4.024 -0.2169 -0.1603 0.2577 24106TIP3 H128892 4.826 6.540 4.099 0.7320 0.2699 0.5900 24106TIP3 H228893 4.834 6.687 4.063 -0.3310 0.1119 -0.3236 24107TIP3 OH228894 6.371 2.192 11.318 0.4195 0.3482 0.3673 24107TIP3 H128895 6.416 2.275 11.328 0.6274 0.4887 -1.4928 24107TIP3 H228896 6.421 2.131 11.372 0.3014 1.3799 1.6969 24108TIP3 OH228897 8.914 11.419 3.926 -0.2296 0.1387 -0.1170 24108TIP3 H128898 8.971 11.494 3.946 0.8430 0.5563 -3.8646 24108TIP3 H228899 8.850 11.455 3.863 -1.1410 -1.6027 -0.2324 24109TIP3 OH228900 8.156 7.691 0.121 -0.5794 -0.4679 -0.2031 24109TIP3 H128901 8.163 7.606 0.077 0.4525 -0.2201 -0.5600 24109TIP3 H228902 8.153 7.754 0.049 -0.3060 -0.1491 0.0591 24110TIP3 OH228903 2.785 8.903 9.649 -0.1909 0.1819 -0.2727 24110TIP3 H128904 2.760 8.991 9.621 0.1229 -0.1058 -1.5161 24110TIP3 H228905 2.707 8.850 9.636 -0.5211 0.3494 0.9115 24111TIP3 OH228906 7.294 11.130 2.566 -0.2406 -0.1456 0.2279 24111TIP3 H128907 7.298 11.137 2.661 1.0501 -1.7382 0.3357 24111TIP3 H228908 7.386 11.125 2.538 -0.5529 1.2373 -1.2117 24112TIP3 OH228909 10.143 9.756 9.074 -0.1028 -0.2243 0.2706 24112TIP3 H128910 10.048 9.753 9.073 -0.1288 0.4963 0.1077 24112TIP3 H228911 10.167 9.745 9.166 -0.3559 -0.1508 0.3453 24113TIP3 OH228912 0.306 1.717 12.231 0.3142 -0.0671 0.2128 24113TIP3 H128913 0.248 1.724 12.307 -0.4541 0.6246 -0.4172 24113TIP3 H228914 0.394 1.713 12.268 -0.0029 0.9472 1.1139 24114TIP3 OH228915 4.011 5.426 1.628 0.1347 0.2965 0.2175 24114TIP3 H128916 3.995 5.409 1.535 1.4921 -2.1963 0.3563 24114TIP3 H228917 4.073 5.499 1.629 0.6665 -0.1220 -0.8583 24115TIP3 OH228918 4.043 6.658 0.864 -0.6519 -0.2294 -0.5692 24115TIP3 H128919 4.103 6.730 0.843 -1.3148 -0.3979 -3.3284 24115TIP3 H228920 4.088 6.579 0.833 -1.3405 -0.6139 -0.6046 24116TIP3 OH228921 10.475 10.946 8.420 0.2502 0.3479 -0.4539 24116TIP3 H128922 10.454 10.853 8.414 -0.1769 0.2702 1.4990 24116TIP3 H228923 10.409 10.981 8.480 0.4765 1.9004 -1.0698 24117TIP3 OH228924 8.765 4.908 8.329 0.2189 -0.0353 0.7481 24117TIP3 H128925 8.681 4.890 8.372 -0.0574 -2.1292 -0.5252 24117TIP3 H228926 8.745 4.976 8.264 0.2670 1.8392 2.5966 24118TIP3 OH228927 6.774 10.005 11.247 0.0746 0.3905 0.2149 24118TIP3 H128928 6.798 10.097 11.237 -0.6345 0.3608 -2.8943 24118TIP3 H228929 6.688 9.997 11.205 -0.3752 -1.5207 1.3413 24119TIP3 OH228930 5.836 2.870 0.032 -0.0723 0.1697 0.0988 24119TIP3 H128931 5.889 2.913 0.099 -1.4706 1.2115 0.5849 24119TIP3 H228932 5.838 2.778 0.055 -1.3926 0.6101 2.2495 24120TIP3 OH228933 10.029 9.432 12.298 -0.4865 -0.5138 -0.1636 24120TIP3 H128934 10.059 9.347 12.331 1.1263 0.6675 1.6111 24120TIP3 H228935 10.006 9.481 12.377 0.2553 1.2760 -1.0091 24121TIP3 OH228936 5.003 5.372 12.854 0.3459 -0.3375 0.2772 24121TIP3 H128937 4.917 5.353 12.891 0.0130 -0.2747 -0.4563 24121TIP3 H228938 4.993 5.359 12.760 0.7844 0.9218 0.0237 24122TIP3 OH228939 9.747 11.545 10.605 -0.4390 -0.0336 -0.3294 24122TIP3 H128940 9.727 11.455 10.579 -0.3673 -0.3047 0.5257 24122TIP3 H228941 9.779 11.538 10.695 -1.3179 0.9330 0.0894 24123TIP3 OH228942 1.123 5.320 12.806 -0.0238 -0.4404 -0.5102 24123TIP3 H128943 1.040 5.345 12.765 0.0435 1.0058 0.1691 24123TIP3 H228944 1.190 5.347 12.744 0.0996 2.1361 0.6392 24124TIP3 OH228945 11.086 9.279 11.694 -0.0502 -0.0745 0.2288 24124TIP3 H128946 11.136 9.229 11.758 0.2992 1.3917 1.1459 24124TIP3 H228947 11.021 9.326 11.746 -1.0265 -0.3301 -0.7239 24125TIP3 OH228948 5.777 1.141 13.029 0.2560 0.0587 0.5461 24125TIP3 H128949 5.782 1.180 13.116 0.4062 0.4836 0.3537 24125TIP3 H228950 5.727 1.060 13.041 2.1345 -1.0312 1.4120 24126TIP3 OH228951 7.515 9.865 3.334 -0.4159 0.1120 0.6011 24126TIP3 H128952 7.521 9.779 3.377 0.7320 0.8654 2.0387 24126TIP3 H228953 7.452 9.914 3.387 0.9980 1.0484 1.4844 24127TIP3 OH228954 5.477 7.263 10.346 -0.2083 -0.1525 0.2865 24127TIP3 H128955 5.428 7.181 10.336 -0.4868 0.1394 -0.7783 24127TIP3 H228956 5.416 7.331 10.320 1.4861 0.0695 -3.8958 24128TIP3 OH228957 8.007 3.389 3.667 0.5137 0.0306 0.2584 24128TIP3 H128958 8.085 3.439 3.646 -0.8789 1.6121 -1.4804 24128TIP3 H228959 7.936 3.433 3.620 -1.7828 -0.2053 3.1787 24129TIP3 OH228960 2.744 8.358 8.718 -0.5117 0.2437 -0.1034 24129TIP3 H128961 2.789 8.381 8.636 -1.8318 0.8479 -0.6984 24129TIP3 H228962 2.658 8.399 8.709 -1.4977 -1.5890 0.6064 24130TIP3 OH228963 7.113 3.939 11.373 -0.5184 0.7559 0.3763 24130TIP3 H128964 7.170 4.016 11.381 -0.0214 0.3610 0.7803 24130TIP3 H228965 7.137 3.901 11.288 0.1814 0.3258 0.7512 24131TIP3 OH228966 9.392 10.792 0.464 0.2585 -0.1540 -0.3380 24131TIP3 H128967 9.414 10.775 0.555 1.2463 -1.0251 -0.7141 24131TIP3 H228968 9.296 10.787 0.461 0.1145 1.3458 0.8990 24132TIP3 OH228969 7.103 8.169 2.153 0.4508 -0.1540 -0.0791 24132TIP3 H128970 7.022 8.150 2.201 0.9193 1.1900 1.3343 24132TIP3 H228971 7.083 8.245 2.099 0.3728 -0.7194 -0.8658 24133TIP3 OH228972 0.797 0.443 11.241 0.0049 0.1712 -0.1967 24133TIP3 H128973 0.716 0.477 11.278 0.7867 1.9408 -0.0060 24133TIP3 H228974 0.799 0.477 11.151 1.2790 1.5954 0.3131 24134TIP3 OH228975 3.718 9.644 10.406 -0.1641 0.5489 0.4846 24134TIP3 H128976 3.790 9.665 10.347 0.3185 -0.7383 0.5838 24134TIP3 H228977 3.639 9.660 10.354 0.2511 -1.6534 -0.9858 24135TIP3 OH228978 9.261 7.896 9.464 0.1592 -0.1373 0.5247 24135TIP3 H128979 9.312 7.842 9.524 0.8786 1.3279 1.2996 24135TIP3 H228980 9.319 7.914 9.390 0.4236 0.6610 0.9106 24136TIP3 OH228981 0.736 11.171 0.627 0.1370 -0.4857 0.2957 24136TIP3 H128982 0.765 11.243 0.572 1.1122 -0.8477 0.3086 24136TIP3 H228983 0.673 11.210 0.687 0.9731 0.4552 0.5896 24137TIP3 OH228984 8.095 9.363 1.000 0.3030 0.1005 0.4185 24137TIP3 H128985 8.073 9.452 1.030 1.6101 0.1214 1.4079 24137TIP3 H228986 8.094 9.369 0.904 1.3958 1.4924 0.4530 24138TIP3 OH228987 9.344 6.634 9.411 -0.2125 -0.2108 -0.4840 24138TIP3 H128988 9.257 6.627 9.451 -0.5538 0.3563 -1.0927 24138TIP3 H228989 9.329 6.614 9.318 0.7800 -2.7899 -0.1693 24139TIP3 OH228990 7.516 3.535 2.804 -0.0971 0.2045 -0.5531 24139TIP3 H128991 7.476 3.511 2.887 0.6726 -0.9618 -0.4825 24139TIP3 H228992 7.468 3.612 2.774 -1.3466 -0.2414 0.2507 24140TIP3 OH228993 2.372 6.944 0.485 -0.1268 -0.1172 0.8496 24140TIP3 H128994 2.277 6.945 0.503 -0.7321 -1.1972 -1.8663 24140TIP3 H228995 2.403 6.866 0.531 -0.7184 -0.2400 1.0611 24141TIP3 OH228996 2.890 5.068 0.044 0.1280 0.1948 -0.0436 24141TIP3 H128997 2.808 5.027 0.073 -0.2880 0.4624 -0.8195 24141TIP3 H228998 2.923 5.111 0.122 -1.4113 1.6218 -0.1288 24142TIP3 OH228999 9.133 4.329 0.915 0.1012 0.2574 -0.5311 24142TIP3 H129000 9.156 4.304 0.825 -0.9096 -0.3461 -0.6447 24142TIP3 H229001 9.131 4.425 0.913 0.4893 0.2616 -1.0436 24143TIP3 OH229002 2.969 7.666 9.151 0.1352 0.2529 0.1901 24143TIP3 H129003 3.038 7.604 9.174 1.8912 1.6091 -1.1390 24143TIP3 H229004 3.015 7.738 9.108 -2.1452 1.0955 -1.0045 24144TIP3 OH229005 8.889 2.881 12.783 -0.4003 0.3681 0.4677 24144TIP3 H129006 8.979 2.857 12.809 0.1199 3.0356 1.4250 24144TIP3 H229007 8.898 2.909 12.692 -0.5777 -0.6898 0.1032 24145TIP3 OH229008 7.705 0.565 3.921 0.2232 -0.2204 -0.2273 24145TIP3 H129009 7.628 0.551 3.975 -0.4573 -0.4688 -1.2292 24145TIP3 H229010 7.708 0.660 3.908 0.6782 -0.1089 0.6378 24146TIP3 OH229011 2.427 9.912 11.307 -0.4520 -0.5919 -0.2023 24146TIP3 H129012 2.466 9.860 11.238 1.1452 1.3155 -0.8526 24146TIP3 H229013 2.502 9.952 11.352 -1.5616 1.2685 0.1145 24147TIP3 OH229014 4.384 2.842 10.251 0.5231 -0.0227 0.7368 24147TIP3 H129015 4.331 2.766 10.224 -1.0220 1.7693 -1.5990 24147TIP3 H229016 4.380 2.840 10.347 -3.2101 -0.4658 0.7171 24148TIP3 OH229017 0.287 1.654 10.105 0.2687 -0.2315 0.1278 24148TIP3 H129018 0.272 1.745 10.130 -1.4558 -0.5356 0.3668 24148TIP3 H229019 0.202 1.624 10.071 0.0860 -2.4247 2.2474 24149TIP3 OH229020 0.363 10.828 11.254 -0.4497 0.2987 -0.2568 24149TIP3 H129021 0.458 10.827 11.269 -0.3737 -0.9404 -0.6786 24149TIP3 H229022 0.326 10.784 11.331 -0.6715 0.5469 -0.2184 24150TIP3 OH229023 3.854 5.631 4.056 0.2422 0.2875 0.0393 24150TIP3 H129024 3.912 5.707 4.047 0.4950 0.5481 2.8437 24150TIP3 H229025 3.877 5.574 3.983 -0.7299 3.3211 -2.8805 24151TIP3 OH229026 7.596 1.207 1.604 0.4705 -0.1541 0.0051 24151TIP3 H129027 7.582 1.137 1.541 2.3040 -0.1555 -0.4476 24151TIP3 H229028 7.532 1.274 1.580 -0.8810 -1.3703 0.0568 24152TIP3 OH229029 1.489 2.394 0.581 -0.2637 -0.2218 -0.4213 24152TIP3 H129030 1.489 2.487 0.556 -2.7581 -0.6552 -2.4949 24152TIP3 H229031 1.421 2.387 0.648 0.8309 -0.3915 0.7070 24153TIP3 OH229032 9.362 10.049 2.892 0.3931 -0.2586 0.7166 24153TIP3 H129033 9.296 10.002 2.944 0.0865 -3.6482 -2.3441 24153TIP3 H229034 9.312 10.094 2.824 1.0841 -1.5483 -0.6873 24154TIP3 OH229035 7.533 6.193 12.091 -0.4324 -0.2710 0.2142 24154TIP3 H129036 7.568 6.108 12.066 0.3433 0.7677 -2.5666 24154TIP3 H229037 7.439 6.179 12.100 -0.1511 -1.6897 1.2668 24155TIP3 OH229038 11.099 7.207 12.765 -0.0896 -0.0957 0.3302 24155TIP3 H129039 11.054 7.291 12.773 -0.8721 -0.4500 -0.2720 24155TIP3 H229040 11.064 7.154 12.836 -0.9575 -0.5096 -0.3868 24156TIP3 OH229041 7.723 8.619 0.801 0.0919 0.3075 0.3669 24156TIP3 H129042 7.747 8.690 0.741 -1.4739 0.7932 0.2510 24156TIP3 H229043 7.743 8.539 0.754 2.8883 0.6050 0.9012 24157TIP3 OH229044 4.648 8.738 11.411 0.3707 0.2244 -0.3994 24157TIP3 H129045 4.556 8.713 11.411 0.1947 0.3425 3.4192 24157TIP3 H229046 4.647 8.833 11.396 -0.4307 0.6783 2.1422 24158TIP3 OH229047 8.206 8.842 3.824 -0.6295 0.5791 0.1975 24158TIP3 H129048 8.286 8.867 3.777 -2.4810 1.8068 -2.5782 24158TIP3 H229049 8.172 8.767 3.776 -1.9025 1.0319 0.3424 24159TIP3 OH229050 0.155 3.713 2.223 0.3461 -0.0131 -0.3131 24159TIP3 H129051 0.213 3.659 2.276 -0.3290 -1.0848 -0.6406 24159TIP3 H229052 0.079 3.658 2.207 -1.6726 1.9455 1.6787 24160TIP3 OH229053 7.517 11.610 2.799 -0.1882 0.8778 -0.1196 24160TIP3 H129054 7.585 11.648 2.744 1.1293 1.1900 1.6203 24160TIP3 H229055 7.557 11.605 2.886 -1.2441 -2.0793 0.2977 24161TIP3 OH229056 9.704 0.725 11.303 0.1040 -0.1241 0.7047 24161TIP3 H129057 9.747 0.643 11.278 -0.9002 -0.6479 0.6593 24161TIP3 H229058 9.776 0.787 11.314 0.7988 -0.7117 -0.3825 24162TIP3 OH229059 9.361 10.127 9.807 -0.0221 0.1808 -0.0042 24162TIP3 H129060 9.419 10.052 9.791 0.3554 0.7547 -1.4458 24162TIP3 H229061 9.398 10.171 9.884 0.5899 -0.2795 -0.0332 24163TIP3 OH229062 6.961 5.488 1.788 -0.1522 0.3051 -0.5565 24163TIP3 H129063 7.016 5.417 1.820 1.0005 1.7462 0.8111 24163TIP3 H229064 6.894 5.500 1.855 -0.2308 0.6313 -0.6870 24164TIP3 OH229065 11.597 5.135 12.554 -0.1386 -0.0106 0.6190 24164TIP3 H129066 11.597 5.071 12.625 -1.9959 0.2077 0.8744 24164TIP3 H229067 11.596 5.220 12.599 -1.4522 0.1268 0.3821 24165TIP3 OH229068 2.729 0.502 11.678 0.2800 -0.2785 -0.5053 24165TIP3 H129069 2.701 0.441 11.746 0.2084 2.1723 1.8170 24165TIP3 H229070 2.825 0.496 11.678 0.3386 0.5424 0.6542 24166TIP3 OH229071 5.148 0.882 2.807 -0.3223 -0.0543 -0.0580 24166TIP3 H129072 5.061 0.921 2.797 1.2868 4.0147 -0.0129 24166TIP3 H229073 5.142 0.830 2.887 -2.2197 1.9001 1.1847 24167TIP3 OH229074 11.382 4.266 3.756 -0.0174 0.2433 -0.5497 24167TIP3 H129075 11.416 4.354 3.769 -1.2421 0.4997 1.2447 24167TIP3 H229076 11.318 4.275 3.685 0.3009 0.6679 -0.7853 24168TIP3 OH229077 2.141 3.246 1.153 -0.0901 0.3868 0.1705 24168TIP3 H129078 2.144 3.173 1.092 -1.4752 -0.3724 0.9722 24168TIP3 H229079 2.233 3.263 1.175 0.2889 -0.6183 -0.5724 24169TIP3 OH229080 5.417 10.523 10.737 0.1193 -0.3512 -0.3298 24169TIP3 H129081 5.405 10.545 10.644 0.5925 3.2235 0.2976 24169TIP3 H229082 5.342 10.468 10.759 -1.6463 1.1728 -2.1725 24170TIP3 OH229083 3.066 5.316 1.395 -0.4640 -0.4002 -0.7798 24170TIP3 H129084 3.105 5.398 1.428 0.1139 -0.4157 -1.3942 24170TIP3 H229085 3.104 5.248 1.450 3.0941 -0.8054 -3.3866 24171TIP3 OH229086 2.184 9.568 11.535 0.6051 0.0026 0.3520 24171TIP3 H129087 2.196 9.653 11.494 1.1957 0.6493 1.7853 24171TIP3 H229088 2.196 9.505 11.464 0.0926 1.0965 -0.7463 24172TIP3 OH229089 2.745 1.510 12.715 0.5590 -0.1625 0.3486 24172TIP3 H129090 2.701 1.585 12.755 -1.6003 0.4115 -2.7551 24172TIP3 H229091 2.810 1.549 12.656 0.6554 -0.8032 0.0242 24173TIP3 OH229092 7.590 4.303 10.422 0.5573 -0.4947 -0.0698 24173TIP3 H129093 7.584 4.213 10.389 -0.7388 -0.1432 -0.8736 24173TIP3 H229094 7.572 4.357 10.345 -0.0077 0.4199 0.6897 24174TIP3 OH229095 0.230 7.756 8.836 1.4302 0.2296 0.1086 24174TIP3 H129096 0.279 7.708 8.768 1.9977 0.5232 0.2999 24174TIP3 H229097 0.297 7.806 8.882 0.7315 2.1719 -0.8503 24175TIP3 OH229098 5.641 4.192 10.773 -0.0879 -0.1332 0.1433 24175TIP3 H129099 5.583 4.267 10.762 1.3547 0.6718 -4.0255 24175TIP3 H229100 5.716 4.226 10.821 -0.4766 0.4403 0.3490 24176TIP3 OH229101 6.080 1.492 4.284 0.0328 -0.7321 0.7583 24176TIP3 H129102 6.141 1.523 4.218 -1.3866 0.7203 0.0391 24176TIP3 H229103 6.044 1.411 4.247 2.1571 -2.1522 1.6367 24177TIP3 OH229104 6.356 0.051 0.408 0.4484 0.1933 0.3553 24177TIP3 H129105 6.326 0.113 0.474 1.5010 -0.0325 1.0688 24177TIP3 H229106 6.376 0.106 0.332 -2.4022 0.2754 -0.4297 24178TIP3 OH229107 4.973 9.573 10.805 -0.2288 0.3413 0.4100 24178TIP3 H129108 5.021 9.649 10.838 -1.8342 0.5847 2.4340 24178TIP3 H229109 5.031 9.499 10.822 0.5224 0.8888 0.2963 24179TIP3 OH229110 11.408 6.210 11.681 0.2261 -0.2877 -0.6036 24179TIP3 H129111 11.501 6.190 11.679 0.1792 -0.6949 0.5566 24179TIP3 H229112 11.396 6.278 11.615 1.4511 0.2474 -0.2928 24180TIP3 OH229113 2.004 10.613 11.061 0.3675 0.3790 -0.0263 24180TIP3 H129114 2.028 10.689 11.008 0.4168 0.4118 0.0434 24180TIP3 H229115 1.957 10.555 11.000 -2.9246 2.0439 0.7487 24181TIP3 OH229116 5.583 1.958 3.988 0.2637 0.0293 -0.4253 24181TIP3 H129117 5.552 2.002 3.908 0.5260 -0.1244 -0.6096 24181TIP3 H229118 5.516 1.979 4.053 -1.7605 -2.5395 -1.4821 24182TIP3 OH229119 5.687 0.347 8.750 -0.3921 -0.1013 0.4838 24182TIP3 H129120 5.698 0.271 8.692 3.5493 0.0799 0.7734 24182TIP3 H229121 5.668 0.420 8.691 0.0934 -0.5538 -0.2504 24183TIP3 OH229122 4.345 0.632 2.376 0.2669 0.1439 0.4084 24183TIP3 H129123 4.438 0.620 2.393 0.7045 0.0703 -1.7380 24183TIP3 H229124 4.339 0.716 2.331 -0.3337 -0.8928 -1.6050 24184TIP3 OH229125 3.015 3.476 12.525 -0.0598 0.1021 -0.3544 24184TIP3 H129126 2.974 3.411 12.467 0.3573 1.5099 -2.3492 24184TIP3 H229127 2.943 3.511 12.577 -0.6232 -0.5133 -0.7033 24185TIP3 OH229128 8.078 6.687 10.963 0.1312 0.4596 0.3747 24185TIP3 H129129 8.151 6.638 11.000 0.1926 0.1442 -0.1545 24185TIP3 H229130 8.113 6.724 10.882 -0.4442 -0.1435 -0.1627 24186TIP3 OH229131 2.299 1.806 1.548 -0.0306 0.1035 -0.4021 24186TIP3 H129132 2.222 1.851 1.513 -1.2756 -0.9446 0.8291 24186TIP3 H229133 2.317 1.852 1.631 -0.6227 -0.9010 0.3103 24187TIP3 OH229134 4.800 6.402 0.965 -0.3497 0.1979 -0.2968 24187TIP3 H129135 4.798 6.311 0.993 1.6718 0.1285 -0.2428 24187TIP3 H229136 4.864 6.404 0.894 -0.8234 1.4739 -0.7190 24188TIP3 OH229137 10.387 1.285 0.696 0.0009 -0.0260 -0.0799 24188TIP3 H129138 10.422 1.324 0.776 0.4656 0.0665 -0.3263 24188TIP3 H229139 10.292 1.288 0.708 0.0211 1.2823 -0.1412 24189TIP3 OH229140 3.755 10.432 9.871 0.4584 -0.3837 -0.4961 24189TIP3 H129141 3.824 10.457 9.933 1.3920 0.6670 -1.9075 24189TIP3 H229142 3.680 10.486 9.897 0.9158 0.2316 -0.4352 24190TIP3 OH229143 3.330 0.214 0.225 -0.3336 0.4093 -0.0275 24190TIP3 H129144 3.246 0.173 0.244 -1.2176 0.7722 -2.7222 24190TIP3 H229145 3.308 0.301 0.193 1.0279 0.3929 -1.1232 24191TIP3 OH229146 10.499 2.088 10.869 -0.3616 -0.0851 0.0369 24191TIP3 H129147 10.584 2.044 10.862 -0.3486 0.0305 -0.6198 24191TIP3 H229148 10.487 2.102 10.963 -0.3456 -1.4316 0.2625 24192TIP3 OH229149 1.742 11.412 10.902 0.2167 -0.2541 -0.4837 24192TIP3 H129150 1.816 11.355 10.924 1.3782 0.5635 -2.1192 24192TIP3 H229151 1.780 11.499 10.892 -0.9767 0.1992 -1.3249 24193TIP3 OH229152 3.042 1.652 11.304 0.3949 -0.2914 -0.2135 24193TIP3 H129153 3.101 1.670 11.230 1.0625 -1.2012 0.0784 24193TIP3 H229154 2.967 1.608 11.265 0.6205 -0.5254 -0.3798 24194TIP3 OH229155 3.674 8.953 1.653 0.4640 -0.5578 0.0917 24194TIP3 H129156 3.699 9.034 1.608 0.8916 -0.6638 0.1342 24194TIP3 H229157 3.675 8.976 1.746 -1.3382 -0.0827 0.0222 24195TIP3 OH229158 1.839 10.916 10.888 -0.5725 0.5603 0.2914 24195TIP3 H129159 1.907 10.862 10.848 -0.2697 0.3572 1.0646 24195TIP3 H229160 1.789 10.949 10.814 -0.7661 -0.7724 -0.2033 24196TIP3 OH229161 3.889 9.622 9.987 0.2855 0.1055 -0.1558 24196TIP3 H129162 3.926 9.632 9.899 0.6805 -2.4196 -0.3596 24196TIP3 H229163 3.945 9.557 10.030 -0.2062 0.9053 1.8028 24197TIP3 OH229164 2.156 10.250 12.030 0.0913 -0.0503 0.2127 24197TIP3 H129165 2.176 10.227 12.120 -0.0355 0.4748 0.3779 24197TIP3 H229166 2.241 10.251 11.986 0.2091 0.1964 0.4447 24198TIP3 OH229167 2.152 1.801 3.997 0.0622 0.0519 -0.3885 24198TIP3 H129168 2.137 1.772 3.907 -0.3888 0.4578 -0.4450 24198TIP3 H229169 2.241 1.771 4.017 -0.7078 -2.2367 -0.1010 24199TIP3 OH229170 2.153 3.125 4.495 0.1574 0.5271 -0.0554 24199TIP3 H129171 2.134 3.098 4.405 -2.6891 -0.3040 0.6827 24199TIP3 H229172 2.073 3.167 4.525 1.6785 2.4706 1.5658 24200TIP3 OH229173 9.009 5.323 11.263 -0.5470 0.3479 -0.0713 24200TIP3 H129174 8.984 5.361 11.347 0.7524 0.5063 0.2572 24200TIP3 H229175 9.022 5.399 11.206 1.1812 0.3856 0.3394 24201TIP3 OH229176 0.480 4.612 12.674 0.1443 0.4381 0.3590 24201TIP3 H129177 0.464 4.628 12.767 -1.0929 -2.0555 0.6486 24201TIP3 H229178 0.573 4.591 12.669 0.4918 1.7218 0.7960 24202TIP3 OH229179 3.109 0.882 10.899 0.0676 0.7153 -0.0131 24202TIP3 H129180 3.191 0.897 10.946 -0.8771 2.0302 1.3132 24202TIP3 H229181 3.116 0.935 10.820 0.1155 1.5804 0.5670 24203TIP3 OH229182 6.047 3.175 10.795 -0.5283 -0.3373 0.1995 24203TIP3 H129183 6.008 3.118 10.861 -0.3089 -1.0044 -0.2378 24203TIP3 H229184 5.991 3.253 10.794 -0.4694 -0.2754 1.2381 24204TIP3 OH229185 1.423 11.543 0.925 -0.1616 0.0185 -0.2130 24204TIP3 H129186 1.480 11.618 0.941 1.4905 -1.5351 1.8392 24204TIP3 H229187 1.379 11.563 0.843 -0.0063 3.3194 0.3841 24205TIP3 OH229188 6.736 1.038 1.050 0.0602 -0.0449 0.6280 24205TIP3 H129189 6.767 1.017 1.138 -0.8798 0.6335 1.1404 24205TIP3 H229190 6.680 1.114 1.062 0.0912 0.1940 -0.5974 24206TIP3 OH229191 5.139 10.942 9.842 0.4203 -0.3013 0.5224 24206TIP3 H129192 5.205 10.918 9.908 0.9888 -1.7284 -0.5100 24206TIP3 H229193 5.190 10.967 9.765 -0.1766 -2.0903 -0.5211 24207TIP3 OH229194 1.738 9.189 0.613 -0.6258 -0.1223 -0.5255 24207TIP3 H129195 1.824 9.207 0.574 -0.0171 0.3624 0.9937 24207TIP3 H229196 1.677 9.196 0.539 0.4340 1.2473 -1.3303 24208TIP3 OH229197 8.861 10.125 3.927 0.1101 -0.2701 -0.9077 24208TIP3 H129198 8.936 10.079 3.889 -0.3826 -1.1445 -0.8479 24208TIP3 H229199 8.858 10.096 4.018 0.1420 0.3462 -0.7028 24209TIP3 OH229200 8.115 6.492 2.768 -0.4020 0.1391 0.5700 24209TIP3 H129201 8.074 6.412 2.736 0.5871 0.4103 -1.6133 24209TIP3 H229202 8.110 6.553 2.693 -1.8172 2.4178 2.3826 24210TIP3 OH229203 2.986 1.984 10.675 0.3373 0.0620 0.0343 24210TIP3 H129204 2.957 1.894 10.656 1.0106 -0.4318 1.2222 24210TIP3 H229205 3.028 2.013 10.594 -0.2798 -0.5204 -0.5147 24211TIP3 OH229206 6.148 8.127 13.407 -0.5200 0.7133 -0.4556 24211TIP3 H129207 6.108 8.041 13.391 -1.3341 0.7272 1.2119 24211TIP3 H229208 6.242 8.110 13.407 -0.6624 -0.7787 2.3516 24212TIP3 OH229209 5.860 10.701 13.274 -0.5993 0.0736 0.2529 24212TIP3 H129210 5.795 10.640 13.307 -0.4007 0.8282 2.1514 24212TIP3 H229211 5.809 10.775 13.240 -0.7913 -0.5554 -0.8800 24213TIP3 OH229212 0.735 2.310 2.990 -0.4051 -0.5511 -0.0977 24213TIP3 H129213 0.818 2.313 2.942 -0.0636 3.1755 0.4196 24213TIP3 H229214 0.673 2.357 2.935 -1.2226 -0.2000 1.0634 24214TIP3 OH229215 8.929 10.230 10.203 0.4831 0.1182 0.7310 24214TIP3 H129216 8.983 10.174 10.258 0.6776 0.2988 0.7242 24214TIP3 H229217 8.968 10.222 10.116 1.5955 1.6415 1.0693 24215TIP3 OH229218 8.097 8.804 0.325 0.1570 -0.4688 0.1574 24215TIP3 H129219 8.065 8.832 0.411 1.1431 -1.5832 0.9119 24215TIP3 H229220 8.062 8.716 0.313 0.2455 -0.4233 -0.4679 24216TIP3 OH229221 10.478 10.372 9.616 0.1289 -0.3991 -0.1677 24216TIP3 H129222 10.490 10.369 9.521 -2.6683 -0.7112 -0.6165 24216TIP3 H229223 10.441 10.459 9.633 1.1207 -0.1357 0.7256 24217TIP3 OH229224 7.944 3.493 11.106 0.0151 0.1859 -0.2079 24217TIP3 H129225 7.902 3.418 11.147 -0.4738 1.0985 1.0334 24217TIP3 H229226 8.034 3.491 11.137 0.1806 -0.2567 -0.7118 24218TIP3 OH229227 11.190 10.690 10.525 0.2820 0.2592 -0.2904 24218TIP3 H129228 11.182 10.596 10.512 -1.7086 0.2906 0.2320 24218TIP3 H229229 11.108 10.714 10.570 1.2400 2.0534 0.5936 24219TIP3 OH229230 5.071 11.537 11.756 -0.5546 0.0156 -0.2651 24219TIP3 H129231 5.125 11.605 11.798 -1.9482 -0.1214 1.9604 24219TIP3 H229232 5.003 11.586 11.710 1.1931 0.1784 -2.8283 24220TIP3 OH229233 7.309 10.611 4.401 0.0473 0.3235 0.2512 24220TIP3 H129234 7.360 10.571 4.472 0.0705 1.1608 0.7184 24220TIP3 H229235 7.220 10.577 4.412 -0.1546 1.1320 1.2361 24221TIP3 OH229236 4.538 8.736 11.032 0.2096 -0.2507 -0.9042 24221TIP3 H129237 4.510 8.724 10.941 1.4810 0.1501 -1.3746 24221TIP3 H229238 4.588 8.657 11.052 0.8909 0.1625 -0.9464 24222TIP3 OH229239 6.893 9.660 9.971 -0.2565 0.6766 0.2876 24222TIP3 H129240 6.892 9.608 10.052 -1.9444 -0.0027 -0.1313 24222TIP3 H229241 6.920 9.598 9.903 0.3080 1.0343 0.1749 24223TIP3 OH229242 1.029 2.095 10.102 -0.0058 0.4038 0.6097 24223TIP3 H129243 0.966 2.035 10.063 2.2142 -0.5983 -1.7382 24223TIP3 H229244 1.007 2.181 10.067 -0.1989 0.1046 -0.0027 24224TIP3 OH229245 6.443 0.754 12.642 0.1401 -0.3943 -0.0652 24224TIP3 H129246 6.498 0.790 12.571 -1.8722 2.6549 -0.2796 24224TIP3 H229247 6.360 0.734 12.599 0.0727 -2.0904 0.8041 24225TIP3 OH229248 2.508 1.814 10.397 -0.0874 -0.4090 0.0232 24225TIP3 H129249 2.521 1.904 10.429 -0.4151 -1.1128 2.3448 24225TIP3 H229250 2.515 1.760 10.476 -1.0723 -2.3275 -1.1404 24226TIP3 OH229251 11.377 7.261 1.212 0.4835 0.4903 0.0855 24226TIP3 H129252 11.306 7.216 1.258 0.4198 0.4314 -0.0711 24226TIP3 H229253 11.431 7.191 1.176 0.1473 0.5395 -0.5239 24227TIP3 OH229254 1.607 3.288 11.739 -0.2017 -0.3949 -0.4779 24227TIP3 H129255 1.642 3.207 11.703 0.5597 -0.0782 -0.4712 24227TIP3 H229256 1.579 3.265 11.827 -1.5981 -1.0538 -1.0655 24228TIP3 OH229257 10.803 8.698 13.155 0.3599 0.0352 0.4572 24228TIP3 H129258 10.845 8.704 13.069 0.7030 1.2989 0.6948 24228TIP3 H229259 10.729 8.759 13.149 0.7636 0.6162 1.2526 24229TIP3 OH229260 0.191 0.585 10.876 -0.3464 0.1718 -0.0473 24229TIP3 H129261 0.275 0.575 10.922 0.7809 2.8170 -1.3396 24229TIP3 H229262 0.174 0.498 10.839 1.4088 -0.6394 0.8982 24230TIP3 OH229263 5.293 8.705 12.977 -0.2882 0.4078 0.0549 24230TIP3 H129264 5.381 8.675 12.955 0.2847 1.3593 0.9461 24230TIP3 H229265 5.306 8.766 13.050 -1.4188 2.2358 -1.1654 24231TIP3 OH229266 0.220 5.249 0.127 0.7696 0.0256 -0.5656 24231TIP3 H129267 0.268 5.282 0.204 1.7976 -2.4444 -0.0699 24231TIP3 H229268 0.129 5.272 0.145 1.2905 1.7786 0.1165 24232TIP3 OH229269 8.216 0.144 3.026 -0.0115 0.0018 0.9496 24232TIP3 H129270 8.160 0.068 3.011 1.8540 -1.4398 0.8193 24232TIP3 H229271 8.182 0.211 2.967 -1.6263 -0.7552 0.9622 24233TIP3 OH229272 8.188 5.805 9.340 -0.4383 0.3240 0.1830 24233TIP3 H129273 8.125 5.733 9.341 -0.7791 0.6252 0.6081 24233TIP3 H229274 8.237 5.795 9.421 0.1136 0.0570 -0.1715 24234TIP3 OH229275 6.516 4.461 11.977 -0.4074 0.1451 0.0588 24234TIP3 H129276 6.568 4.489 12.052 -1.2601 0.4565 0.5536 24234TIP3 H229277 6.452 4.400 12.015 0.1721 -0.9458 -0.6794 24235TIP3 OH229278 8.072 3.788 1.348 -0.5633 -0.7685 -0.2976 24235TIP3 H129279 8.113 3.751 1.426 -0.0487 2.3942 1.0921 24235TIP3 H229280 8.137 3.772 1.278 1.3506 0.6955 1.0371 24236TIP3 OH229281 10.878 1.863 12.378 -0.1240 -0.3670 0.3825 24236TIP3 H129282 10.852 1.919 12.305 -2.9392 -2.3684 -0.3068 24236TIP3 H229283 10.944 1.804 12.342 0.3071 0.2392 0.1715 24237TIP3 OH229284 6.014 7.668 11.808 -0.6123 0.0450 -0.3072 24237TIP3 H129285 5.971 7.741 11.851 -1.1953 -1.3649 1.6475 24237TIP3 H229286 6.032 7.605 11.879 0.1217 -1.5779 -1.8455 24238TIP3 OH229287 9.598 7.664 3.298 0.2298 0.0886 -0.0430 24238TIP3 H129288 9.571 7.664 3.207 -2.8690 -1.0067 0.7672 24238TIP3 H229289 9.538 7.724 3.341 1.1076 -0.0284 1.4257 24239TIP3 OH229290 6.312 1.404 3.548 -0.2981 0.0070 -0.2662 24239TIP3 H129291 6.271 1.443 3.625 2.0455 -1.4009 1.8362 24239TIP3 H229292 6.278 1.315 3.545 1.8810 -0.9751 1.1385 24240TIP3 OH229293 9.357 1.660 0.679 0.5060 -0.1801 0.4320 24240TIP3 H129294 9.431 1.605 0.704 1.1232 -0.3342 -1.5443 24240TIP3 H229295 9.377 1.687 0.589 -0.6626 1.7795 0.6978 24241TIP3 OH229296 4.043 9.084 10.071 -0.1981 0.1200 0.0449 24241TIP3 H129297 4.132 9.119 10.071 -0.1723 0.0701 0.9535 24241TIP3 H229298 4.051 8.997 10.032 0.5000 -0.6959 1.9003 24242TIP3 OH229299 9.639 8.787 10.066 0.3502 -0.4865 -0.2290 24242TIP3 H129300 9.592 8.708 10.039 -2.6976 -0.2593 3.4552 24242TIP3 H229301 9.709 8.755 10.123 0.7117 -0.6010 -0.7326 24243TIP3 OH229302 11.071 1.999 0.255 -0.1272 -0.1293 0.0408 24243TIP3 H129303 11.025 1.957 0.328 0.4683 -0.6757 0.1124 24243TIP3 H229304 11.022 1.974 0.177 -0.9004 0.6415 0.2653 24244TIP3 OH229305 4.292 6.596 13.338 0.3182 -0.1264 0.5223 24244TIP3 H129306 4.357 6.576 13.271 1.8562 2.6394 1.0348 24244TIP3 H229307 4.277 6.513 13.383 1.0101 -1.5271 -1.6731 24245TIP3 OH229308 0.504 10.242 11.776 0.2251 0.2776 -0.5815 24245TIP3 H129309 0.469 10.155 11.755 -0.3341 0.2002 0.5891 24245TIP3 H229310 0.468 10.300 11.709 1.6458 -0.5809 -2.1668 24246TIP3 OH229311 0.521 8.236 10.549 0.6310 0.6561 -1.1411 24246TIP3 H129312 0.487 8.325 10.557 0.5501 0.8250 -2.8901 24246TIP3 H229313 0.580 8.226 10.624 -2.6736 0.5461 1.7161 24247TIP3 OH229314 1.451 6.059 13.183 0.2079 0.4508 -0.0165 24247TIP3 H129315 1.506 6.059 13.261 -0.1966 0.5534 0.2725 24247TIP3 H229316 1.495 5.999 13.122 0.2433 -0.0370 0.4832 24248TIP3 OH229317 3.457 0.881 8.420 0.2880 0.4008 -0.0839 24248TIP3 H129318 3.549 0.883 8.393 -0.0952 1.8953 -1.4651 24248TIP3 H229319 3.449 0.802 8.472 2.5538 0.6885 0.8262 24249TIP3 OH229320 3.489 9.889 11.767 -0.1403 0.0217 -0.2339 24249TIP3 H129321 3.580 9.906 11.790 -0.0864 -0.6755 0.0832 24249TIP3 H229322 3.492 9.861 11.675 0.1952 -1.8292 0.3057 24250TIP3 OH229323 2.904 10.562 0.943 0.1447 -0.2092 -0.1028 24250TIP3 H129324 2.913 10.633 1.007 -2.0725 0.5366 -0.5386 24250TIP3 H229325 2.993 10.529 0.931 1.0119 1.4909 1.2579 24251TIP3 OH229326 2.134 8.535 13.349 0.0671 0.3830 -0.3866 24251TIP3 H129327 2.146 8.577 13.434 -2.5847 0.9933 -0.2381 24251TIP3 H229328 2.085 8.455 13.368 0.8104 -0.3084 -1.2229 24252TIP3 OH229329 5.510 7.576 5.181 0.4925 -0.0174 -0.1113 24252TIP3 H129330 5.490 7.650 5.238 -0.5839 -0.4060 0.0271 24252TIP3 H229331 5.606 7.575 5.176 0.5430 0.9411 0.4595 24253TIP3 OH229332 1.209 7.468 13.402 0.4931 -0.5493 -0.3725 24253TIP3 H129333 1.222 7.482 13.308 3.2877 -0.3719 -0.0598 24253TIP3 H229334 1.175 7.551 13.434 1.0064 -0.0724 -1.0219 24254TIP3 OH229335 1.380 6.380 0.609 0.4431 -0.0805 -0.0570 24254TIP3 H129336 1.466 6.369 0.649 2.0963 0.8952 -3.0695 24254TIP3 H229337 1.359 6.472 0.624 -0.1930 -0.3466 0.7837 24255TIP3 OH229338 8.438 8.933 12.536 0.1466 0.3537 0.2777 24255TIP3 H129339 8.526 8.899 12.552 0.7540 0.2773 -2.5582 24255TIP3 H229340 8.445 8.978 12.451 -2.4294 0.8110 0.2155 24256TIP3 OH229341 6.635 6.125 1.467 0.2134 0.8314 0.2326 24256TIP3 H129342 6.594 6.146 1.551 1.7477 1.9456 0.7548 24256TIP3 H229343 6.603 6.192 1.407 0.6426 1.2437 0.4519 24257TIP3 OH229344 4.826 3.093 4.175 -0.7675 -0.1924 -0.3375 24257TIP3 H129345 4.860 3.009 4.205 0.8912 1.0873 1.6411 24257TIP3 H229346 4.731 3.086 4.186 -0.4957 -0.9801 2.2354 24258TIP3 OH229347 3.675 1.421 10.259 -0.2812 0.3415 0.0359 24258TIP3 H129348 3.764 1.384 10.262 -0.9443 -1.3619 -0.2073 24258TIP3 H229349 3.685 1.508 10.296 1.1136 -0.6236 2.1704 24259TIP3 OH229350 9.480 0.885 10.015 -0.1001 0.0497 0.9732 24259TIP3 H129351 9.539 0.958 10.034 -0.6507 0.6635 0.3838 24259TIP3 H229352 9.393 0.924 10.020 -0.3853 -0.5015 0.3606 24260TIP3 OH229353 10.496 4.841 3.366 0.3587 0.3664 -0.0216 24260TIP3 H129354 10.501 4.755 3.324 0.5441 -0.1360 0.9930 24260TIP3 H229355 10.578 4.848 3.415 0.0245 0.8038 0.4787 24261TIP3 OH229356 4.160 5.239 10.924 0.5335 -0.1940 -0.1554 24261TIP3 H129357 4.193 5.269 10.839 -3.0406 -1.6721 -2.2766 24261TIP3 H229358 4.084 5.295 10.942 0.6671 -0.5160 1.6663 24262TIP3 OH229359 6.202 4.742 10.877 0.2731 0.1098 0.3150 24262TIP3 H129360 6.272 4.758 10.941 0.0871 1.7459 0.1668 24262TIP3 H229361 6.142 4.682 10.922 1.2587 -0.5255 0.8144 24263TIP3 OH229362 3.903 3.979 4.310 -0.2070 -0.2085 0.5176 24263TIP3 H129363 3.961 4.022 4.247 -0.9847 0.0752 -0.0307 24263TIP3 H229364 3.828 3.951 4.257 0.3573 -2.4510 0.8127 24264TIP3 OH229365 1.999 7.816 9.832 0.1694 -0.0552 0.1768 24264TIP3 H129366 2.091 7.838 9.818 0.1620 -1.1862 -2.1614 24264TIP3 H229367 1.996 7.783 9.922 1.2397 3.5787 1.7331 24265TIP3 OH229368 3.228 10.192 9.559 0.5163 -0.0270 0.7883 24265TIP3 H129369 3.168 10.126 9.526 -0.0113 0.3329 1.0084 24265TIP3 H229370 3.203 10.272 9.512 -0.2845 0.5085 2.0736 24266TIP3 OH229371 1.747 4.286 4.623 -0.2676 0.1696 -0.4703 24266TIP3 H129372 1.699 4.209 4.653 -2.2751 0.9771 -1.4050 24266TIP3 H229373 1.780 4.327 4.703 0.7420 -1.5609 0.0386 24267TIP3 OH229374 1.251 9.502 1.118 0.3768 -0.0661 0.0322 24267TIP3 H129375 1.166 9.546 1.122 0.6295 0.4677 -0.4009 24267TIP3 H229376 1.230 9.412 1.094 -0.0435 0.1642 -0.4829 24268TIP3 OH229377 0.769 5.912 3.694 -0.4695 -0.0763 0.3821 24268TIP3 H129378 0.683 5.944 3.723 -0.8391 -0.3632 -0.3521 24268TIP3 H229379 0.748 5.834 3.643 0.0578 0.9200 -1.4313 24269TIP3 OH229380 3.480 3.170 1.796 0.2161 -0.0719 -0.1610 24269TIP3 H129381 3.439 3.108 1.735 1.0624 -1.6551 0.8015 24269TIP3 H229382 3.552 3.208 1.746 0.0730 -0.3380 -0.5777 24270TIP3 OH229383 5.982 9.797 4.342 0.0306 0.0619 0.2867 24270TIP3 H129384 5.906 9.840 4.382 0.7839 0.1488 1.6850 24270TIP3 H229385 5.959 9.791 4.250 -2.2585 -1.1521 0.8516 24271TIP3 OH229386 4.848 2.295 9.614 -0.0699 -0.4407 -0.5575 24271TIP3 H129387 4.910 2.251 9.555 -0.3290 -1.8227 0.1401 24271TIP3 H229388 4.776 2.322 9.558 1.1791 1.2659 -1.3935 24272TIP3 OH229389 0.310 9.635 10.459 0.1710 0.1795 0.1123 24272TIP3 H129390 0.324 9.709 10.518 1.6330 0.4064 -0.4657 24272TIP3 H229391 0.248 9.579 10.504 1.4082 0.2371 1.9802 24273TIP3 OH229392 6.556 9.669 2.746 0.1570 0.2404 0.4221 24273TIP3 H129393 6.502 9.602 2.704 -0.4126 1.1788 -0.3897 24273TIP3 H229394 6.645 9.651 2.714 0.0196 -0.1713 0.2696 24274TIP3 OH229395 10.574 3.205 3.622 0.3680 -0.0775 0.4878 24274TIP3 H129396 10.592 3.252 3.704 0.6005 -0.1047 0.4544 24274TIP3 H229397 10.515 3.262 3.574 0.6091 0.1612 0.4680 24275TIP3 OH229398 4.597 2.305 9.953 -0.1813 0.7573 -0.3475 24275TIP3 H129399 4.581 2.212 9.963 -2.3575 0.8800 -2.0010 24275TIP3 H229400 4.559 2.327 9.867 1.2658 2.9463 -0.5051 24276TIP3 OH229401 8.828 2.344 13.311 -0.0772 -0.0750 -0.7939 24276TIP3 H129402 8.836 2.426 13.359 1.0613 -2.1081 2.9524 24276TIP3 H229403 8.740 2.346 13.273 -0.4184 2.4652 -0.0386 24277TIP3 OH229404 0.685 10.246 8.784 -0.2368 -0.9231 0.3481 24277TIP3 H129405 0.758 10.234 8.845 -2.1672 -1.5723 2.7005 24277TIP3 H229406 0.691 10.337 8.756 1.3006 -0.8976 0.6988 24278TIP3 OH229407 2.463 10.826 9.017 0.8910 -0.3127 0.7790 24278TIP3 H129408 2.525 10.782 8.959 2.0553 -0.5890 2.1842 24278TIP3 H229409 2.424 10.894 8.962 1.1964 -1.2029 -0.6053 24279TIP3 OH229410 4.594 8.122 3.878 0.4182 0.7037 0.7455 24279TIP3 H129411 4.614 8.153 3.790 3.6001 -0.1824 1.0408 24279TIP3 H229412 4.586 8.027 3.869 -0.4581 0.7151 1.2629 24280TIP3 OH229413 4.610 4.973 2.575 -0.3787 -0.3291 -0.4531 24280TIP3 H129414 4.672 5.041 2.601 -0.2757 -1.4971 2.7710 24280TIP3 H229415 4.582 4.999 2.487 -0.2039 3.7425 0.4888 24281TIP3 OH229416 5.171 5.110 12.754 -0.3261 -0.2963 0.2429 24281TIP3 H129417 5.198 5.071 12.671 1.1695 -2.6301 1.7097 24281TIP3 H229418 5.077 5.124 12.744 -0.5428 -2.2880 -1.2074 24282TIP3 OH229419 3.634 2.628 9.925 0.3673 0.2949 -0.5300 24282TIP3 H129420 3.609 2.593 9.839 0.5668 -1.4770 0.0892 24282TIP3 H229421 3.699 2.566 9.958 -0.2824 0.4988 1.2508 24283TIP3 OH229422 2.046 4.232 2.535 0.4833 -0.1257 0.1306 24283TIP3 H129423 2.061 4.309 2.480 -0.0855 0.1532 0.3602 24283TIP3 H229424 2.063 4.263 2.624 -0.5546 -0.0408 0.3050 24284TIP3 OH229425 3.215 9.882 12.746 -0.2497 -0.1075 -0.3648 24284TIP3 H129426 3.291 9.897 12.690 0.8837 0.5470 1.2645 24284TIP3 H229427 3.230 9.795 12.783 -0.3944 -0.0621 -0.1995 24285TIP3 OH229428 5.029 1.908 3.188 -0.2421 -0.3455 -0.0846 24285TIP3 H129429 5.010 2.002 3.195 -0.9142 -0.2695 -2.1684 24285TIP3 H229430 4.982 1.868 3.260 0.0946 0.9202 0.8680 24286TIP3 OH229431 6.238 4.733 3.185 -0.0821 0.2194 -1.0189 24286TIP3 H129432 6.298 4.780 3.243 -1.5317 1.5387 -0.5093 24286TIP3 H229433 6.258 4.641 3.198 1.6406 0.6088 -0.6856 24287TIP3 OH229434 3.168 8.202 12.187 -0.2926 -0.5955 0.1431 24287TIP3 H129435 3.262 8.221 12.196 0.1451 -2.2357 -0.5243 24287TIP3 H229436 3.161 8.160 12.101 -1.3545 -2.0450 0.8977 24288TIP3 OH229437 7.447 3.748 12.213 0.8308 -0.1885 -0.4827 24288TIP3 H129438 7.508 3.690 12.258 0.4526 -0.0866 0.1836 24288TIP3 H229439 7.465 3.736 12.120 2.3910 0.4137 -0.2815 24289TIP3 OH229440 1.502 0.711 0.918 -0.0384 -0.3319 -0.4640 24289TIP3 H129441 1.420 0.750 0.888 -0.1667 -0.4125 -0.2168 24289TIP3 H229442 1.567 0.781 0.908 -0.3400 0.0689 0.3378 24290TIP3 OH229443 4.766 8.683 13.568 0.4218 0.1586 -0.4058 24290TIP3 H129444 4.838 8.690 13.631 -0.4197 0.7969 0.5310 24290TIP3 H229445 4.795 8.617 13.505 1.3227 -0.4739 0.6363 24291TIP3 OH229446 10.879 8.272 13.425 0.0138 0.2170 -0.0185 24291TIP3 H129447 10.916 8.332 13.489 -2.4363 -0.4107 2.1911 24291TIP3 H229448 10.874 8.323 13.344 1.3555 1.7404 0.8010 24292TIP3 OH229449 5.498 6.919 4.180 -0.0276 0.0728 0.7176 24292TIP3 H129450 5.541 7.001 4.203 -0.8754 1.0828 -1.1080 24292TIP3 H229451 5.425 6.912 4.241 0.9549 -0.1604 1.9059 24293TIP3 OH229452 11.620 9.694 11.146 0.2793 0.0571 -0.3240 24293TIP3 H129453 11.545 9.658 11.098 2.0401 0.5158 -3.6589 24293TIP3 H229454 11.588 9.777 11.181 -0.9658 -0.0930 -1.0346 24294TIP3 OH229455 6.799 7.919 1.588 0.0939 -0.5597 0.5065 24294TIP3 H129456 6.705 7.921 1.605 -0.1368 -0.2208 -0.7773 24294TIP3 H229457 6.839 7.942 1.672 -1.0116 1.1256 0.6045 24295TIP3 OH229458 3.655 10.013 9.640 0.3216 -0.0005 0.2707 24295TIP3 H129459 3.563 9.988 9.648 0.2298 -0.0682 -0.7822 24295TIP3 H229460 3.653 10.094 9.589 0.8944 -0.5520 -0.6513 24296TIP3 OH229461 3.105 4.771 13.530 -0.4996 0.4881 -0.1271 24296TIP3 H129462 3.085 4.691 13.481 0.2512 2.2187 -3.5579 24296TIP3 H229463 3.198 4.786 13.515 -0.8842 2.6277 -0.6789 24297TIP3 OH229464 3.743 9.904 11.891 0.1008 0.4985 -0.5472 24297TIP3 H129465 3.761 9.828 11.835 1.6119 1.5767 -1.6198 24297TIP3 H229466 3.830 9.938 11.913 -0.4939 0.7069 1.6814 24298TIP3 OH229467 5.677 10.293 11.767 -0.5060 0.4461 0.2972 24298TIP3 H129468 5.650 10.320 11.679 1.1640 -0.0482 -0.3995 24298TIP3 H229469 5.692 10.199 11.760 -1.0545 0.2607 1.3283 24299TIP3 OH229470 2.159 6.086 5.119 0.0451 -0.3407 0.5359 24299TIP3 H129471 2.233 6.139 5.089 0.2194 -1.6602 -1.5629 24299TIP3 H229472 2.087 6.149 5.128 0.7364 0.5608 0.0075 24300TIP3 OH229473 3.483 3.377 11.706 -0.6486 0.1141 -0.8111 24300TIP3 H129474 3.471 3.325 11.627 -1.0225 -1.5956 0.3114 24300TIP3 H229475 3.515 3.315 11.771 0.7084 1.7084 0.1025 24301TIP3 OH229476 10.429 10.497 12.107 0.1233 0.0712 -0.0794 24301TIP3 H129477 10.495 10.471 12.172 0.8755 -1.8784 -1.5208 24301TIP3 H229478 10.345 10.475 12.148 0.5590 -0.7640 0.3802 24302TIP3 OH229479 8.683 7.871 0.762 0.7731 0.1162 0.1906 24302TIP3 H129480 8.761 7.925 0.778 -0.4795 1.3630 2.6429 24302TIP3 H229481 8.664 7.831 0.846 -3.4394 3.0017 0.9606 24303TIP3 OH229482 4.348 9.578 0.910 -0.1364 0.0226 -0.0697 24303TIP3 H129483 4.351 9.671 0.887 -0.7186 0.0513 -0.0431 24303TIP3 H229484 4.439 9.556 0.933 -0.0838 0.7095 0.4241 24304TIP3 OH229485 10.210 10.898 13.377 0.0817 -0.0724 -0.1008 24304TIP3 H129486 10.226 10.959 13.448 1.6666 1.4318 -1.6658 24304TIP3 H229487 10.128 10.855 13.400 -0.6413 2.0281 1.4732 24305TIP3 OH229488 10.512 8.802 10.595 -0.3078 0.1440 -0.3522 24305TIP3 H129489 10.460 8.729 10.629 -2.8098 0.8107 -2.4743 24305TIP3 H229490 10.597 8.763 10.574 -1.0074 -1.7675 0.1374 24306TIP3 OH229491 3.334 1.845 4.035 -0.3273 0.0245 0.2233 24306TIP3 H129492 3.392 1.919 4.019 -0.7778 0.2118 -0.5893 24306TIP3 H229493 3.297 1.823 3.950 -1.4336 -0.1008 0.7059 24307TIP3 OH229494 4.059 0.246 0.638 -0.2963 0.0070 0.2763 24307TIP3 H129495 4.134 0.193 0.609 -0.6539 -0.8473 0.8542 24307TIP3 H229496 4.075 0.261 0.731 -0.2492 0.8547 0.1377 24308TIP3 OH229497 2.367 2.055 0.437 -0.3750 0.7139 0.1550 24308TIP3 H129498 2.366 2.144 0.402 0.5497 0.9103 0.6035 24308TIP3 H229499 2.443 2.014 0.396 -1.1592 -0.0856 -0.5437 24309TIP3 OH229500 6.111 1.151 10.470 0.7309 0.0643 -0.7145 24309TIP3 H129501 6.188 1.116 10.426 1.0932 -0.1955 0.1009 24309TIP3 H229502 6.146 1.196 10.548 0.0764 0.0641 -0.4110 24310TIP3 OH229503 8.055 5.033 13.130 0.2169 -0.1500 0.2319 24310TIP3 H129504 8.086 5.052 13.219 1.0805 2.2151 -0.5144 24310TIP3 H229505 8.127 4.985 13.089 -0.2555 -1.4104 0.8083 24311TIP3 OH229506 1.220 7.932 11.587 0.1939 -0.4930 -0.7039 24311TIP3 H129507 1.298 7.952 11.638 -0.8362 0.7367 0.4552 24311TIP3 H229508 1.182 7.855 11.629 0.2017 -0.4455 -0.6110 24312TIP3 OH229509 8.346 1.414 11.776 0.6052 0.1600 -0.2370 24312TIP3 H129510 8.378 1.359 11.705 1.6839 1.3545 -0.7119 24312TIP3 H229511 8.383 1.376 11.855 0.3813 -0.4635 -0.4254 24313TIP3 OH229512 11.561 7.099 12.411 -0.3251 0.0502 -0.5819 24313TIP3 H129513 11.509 7.101 12.331 -0.6740 1.9441 -0.3582 24313TIP3 H229514 11.507 7.052 12.474 -0.0749 -1.3981 -1.3971 24314TIP3 OH229515 7.004 6.355 10.823 0.5894 -0.1522 -0.5480 24314TIP3 H129516 7.024 6.436 10.871 1.1688 -1.0859 0.8598 24314TIP3 H229517 6.954 6.384 10.747 0.0518 1.4465 0.3684 24315TIP3 OH229518 9.372 10.008 10.502 -0.4089 0.0831 1.1135 24315TIP3 H129519 9.301 10.014 10.437 -0.0396 -1.4033 0.5278 24315TIP3 H229520 9.451 10.001 10.449 0.2120 1.7854 1.7707 24316TIP3 OH229521 10.795 8.078 9.153 -0.0241 -0.4993 -0.4436 24316TIP3 H129522 10.725 8.140 9.131 0.4361 0.2392 0.0883 24316TIP3 H229523 10.758 7.992 9.138 -0.9468 -0.1053 -0.4565 24317TIP3 OH229524 3.339 2.767 10.643 0.0177 0.1818 -0.7160 24317TIP3 H129525 3.406 2.702 10.623 -1.2889 -1.3707 -0.2808 24317TIP3 H229526 3.270 2.718 10.689 -2.2154 1.2854 -2.6314 24318TIP3 OH229527 11.041 5.887 10.027 0.5332 -0.0627 0.9249 24318TIP3 H129528 11.064 5.813 9.972 -0.0002 -0.2167 0.9047 24318TIP3 H229529 11.114 5.895 10.089 1.2795 0.2976 0.0153 24319TIP3 OH229530 7.988 0.895 10.515 -0.3064 0.1006 0.4862 24319TIP3 H129531 7.961 0.856 10.598 1.1170 -1.3051 0.3395 24319TIP3 H229532 7.990 0.989 10.533 -0.0111 -0.1710 2.0540 24320TIP3 OH229533 4.786 7.894 2.862 0.1454 -0.0434 -0.6416 24320TIP3 H129534 4.839 7.857 2.933 -1.1843 -0.6089 0.0845 24320TIP3 H229535 4.781 7.823 2.797 -1.3586 -0.7371 0.1910 24321TIP3 OH229536 9.628 6.830 10.021 0.2429 -0.6643 0.0695 24321TIP3 H129537 9.603 6.758 9.963 -0.2319 -0.1223 -0.3999 24321TIP3 H229538 9.611 6.909 9.971 1.4859 -0.2273 0.2916 24322TIP3 OH229539 8.651 1.592 10.729 -0.3594 -0.0851 0.0855 24322TIP3 H129540 8.735 1.548 10.734 -0.7103 -0.6604 3.0669 24322TIP3 H229541 8.672 1.682 10.703 1.1559 -0.2770 0.5722 24323TIP3 OH229542 2.500 1.996 1.160 -0.3375 -0.0973 0.4651 24323TIP3 H129543 2.508 1.949 1.243 -0.2549 0.5702 0.8501 24323TIP3 H229544 2.421 1.961 1.120 0.3465 -1.3664 0.2026 24324TIP3 OH229545 8.735 11.206 1.928 0.6878 -0.0918 0.4169 24324TIP3 H129546 8.793 11.184 1.855 0.4679 0.2804 0.1203 24324TIP3 H229547 8.758 11.297 1.950 -0.8721 0.6600 -0.7998 24325TIP3 OH229548 4.501 8.436 4.522 0.3006 -0.0626 -0.0977 24325TIP3 H129549 4.586 8.441 4.567 0.7798 -1.1520 -0.8392 24325TIP3 H229550 4.438 8.422 4.593 0.9053 -0.5879 0.3560 24326TIP3 OH229551 5.140 4.539 11.993 -0.2087 -0.1366 -0.1345 24326TIP3 H129552 5.179 4.599 12.056 1.2806 1.3375 -2.3107 24326TIP3 H229553 5.091 4.594 11.932 -0.4361 -1.3156 -1.0797 24327TIP3 OH229554 5.004 8.291 2.771 0.1194 0.1577 0.4258 24327TIP3 H129555 5.037 8.221 2.827 1.7699 0.4438 -0.1055 24327TIP3 H229556 5.082 8.344 2.752 -0.7089 1.0001 -0.7750 24328TIP3 OH229557 1.063 7.238 0.788 -0.6576 0.4744 -0.0165 24328TIP3 H129558 1.099 7.267 0.873 -0.1502 1.8384 -0.6681 24328TIP3 H229559 1.137 7.195 0.745 -1.5165 -2.3960 1.1231 24329TIP3 OH229560 6.768 9.443 9.793 -0.1572 -0.1657 -0.4284 24329TIP3 H129561 6.719 9.438 9.876 -0.9162 -0.1921 -0.8659 24329TIP3 H229562 6.708 9.488 9.733 -0.9105 -2.8608 -1.8597 24330TIP3 OH229563 0.872 6.778 2.606 -0.0228 -0.7939 0.0860 24330TIP3 H129564 0.947 6.794 2.548 -0.8032 0.7416 -0.5622 24330TIP3 H229565 0.825 6.706 2.564 -0.7057 0.4488 -1.3882 24331TIP3 OH229566 3.024 2.269 0.491 0.0308 -0.2640 -0.0651 24331TIP3 H129567 3.031 2.289 0.584 -0.8191 -0.5973 0.0831 24331TIP3 H229568 2.936 2.298 0.467 -0.4422 -1.8027 -0.3277 24332TIP3 OH229569 9.326 10.691 13.104 -0.1804 -0.4225 -0.3109 24332TIP3 H129570 9.237 10.662 13.122 -0.1882 -0.4427 -0.3845 24332TIP3 H229571 9.320 10.739 13.022 0.3043 -2.5611 -1.6712 24333TIP3 OH229572 6.113 6.627 -0.001 -0.0161 -0.4626 0.1333 24333TIP3 H129573 6.188 6.686 -0.011 0.5087 -1.1839 -0.2427 24333TIP3 H229574 6.144 6.560 0.061 -1.1397 0.5111 1.8296 24334TIP3 OH229575 5.526 0.348 12.208 -0.0936 -0.3424 -0.4032 24334TIP3 H129576 5.463 0.417 12.189 1.4734 1.0911 -0.6401 24334TIP3 H229577 5.611 0.390 12.198 0.9199 -2.2761 -0.3675 24335TIP3 OH229578 4.835 1.618 4.466 0.2461 0.3800 0.0631 24335TIP3 H129579 4.823 1.699 4.514 -0.3145 0.2197 0.2092 24335TIP3 H229580 4.812 1.640 4.375 2.3598 0.9568 -0.3878 24336TIP3 OH229581 2.076 0.108 9.116 -0.4512 0.1091 0.6057 24336TIP3 H129582 2.085 0.018 9.084 0.2565 1.0402 -2.1540 24336TIP3 H229583 1.986 0.132 9.093 -0.1443 0.5798 -0.1534 24337TIP3 OH229584 1.187 2.994 9.310 -0.6975 -0.4529 0.1330 24337TIP3 H129585 1.135 3.011 9.231 1.0541 -0.1906 -1.0279 24337TIP3 H229586 1.151 3.053 9.376 -0.6191 1.1432 -1.1976 24338TIP3 OH229587 9.586 8.579 10.540 -0.0097 -0.0365 -0.6423 24338TIP3 H129588 9.591 8.487 10.515 0.2752 0.0878 -1.0409 24338TIP3 H229589 9.600 8.579 10.635 2.2505 -0.2123 -0.9289 24339TIP3 OH229590 7.970 10.682 13.537 0.3699 -0.2321 -0.1212 24339TIP3 H129591 7.991 10.638 13.455 0.7812 -3.2013 1.4208 24339TIP3 H229592 7.901 10.628 13.576 0.7293 0.6239 1.8240 24340TIP3 OH229593 7.953 8.624 1.006 0.2214 0.4072 0.4454 24340TIP3 H129594 8.010 8.551 0.982 -1.3720 -0.4602 -0.9096 24340TIP3 H229595 7.897 8.637 0.930 -1.1461 1.4606 1.5716 24341TIP3 OH229596 9.778 4.926 2.499 -0.4332 0.2984 0.0025 24341TIP3 H129597 9.724 4.973 2.562 0.0190 2.9895 -1.4651 24341TIP3 H229598 9.735 4.941 2.415 1.1066 0.2056 -0.8334 24342TIP3 OH229599 8.480 7.340 11.837 0.2112 0.0437 0.2627 24342TIP3 H129600 8.459 7.253 11.801 1.5732 0.2848 -1.2345 24342TIP3 H229601 8.568 7.330 11.871 -1.1971 -0.3262 4.3017 24343TIP3 OH229602 3.815 1.973 9.405 -0.3468 -0.0876 0.6145 24343TIP3 H129603 3.861 1.952 9.486 1.3824 0.5107 -0.1667 24343TIP3 H229604 3.797 2.067 9.412 -2.0949 -0.4196 1.1823 24344TIP3 OH229605 6.743 7.074 13.445 -0.3046 0.3897 0.1069 24344TIP3 H129606 6.758 7.068 13.540 1.6053 -0.4912 -0.1953 24344TIP3 H229607 6.828 7.102 13.410 -0.5082 -0.8797 -1.4860 24345TIP3 OH229608 7.550 5.434 9.539 0.1614 0.9923 0.2142 24345TIP3 H129609 7.499 5.418 9.459 0.5154 1.2167 -0.0576 24345TIP3 H229610 7.531 5.525 9.562 0.4413 1.0764 0.1118 24346TIP3 OH229611 4.938 10.779 4.652 0.1712 -0.2632 -0.2696 24346TIP3 H129612 4.981 10.863 4.668 -0.1426 -0.2848 0.7233 24346TIP3 H229613 4.884 10.764 4.729 0.7183 -1.6923 -0.1317 24347TIP3 OH229614 11.130 9.642 10.300 0.6552 -0.6595 0.2070 24347TIP3 H129615 11.101 9.631 10.209 0.9598 -0.5758 0.0991 24347TIP3 H229616 11.121 9.554 10.338 -1.0256 -0.3534 0.5602 24348TIP3 OH229617 11.053 4.272 0.361 -0.0861 0.1946 -0.1952 24348TIP3 H129618 11.038 4.316 0.278 -1.0928 -0.5922 -0.4529 24348TIP3 H229619 10.985 4.205 0.366 -0.1945 0.3689 1.3650 24349TIP3 OH229620 2.112 7.587 4.833 0.2668 -0.0547 0.7741 24349TIP3 H129621 2.071 7.507 4.865 -0.4559 -0.3732 -0.8619 24349TIP3 H229622 2.043 7.653 4.841 -0.1895 -0.3084 -0.7871 24350TIP3 OH229623 4.107 0.999 9.769 -0.3377 0.1332 -0.3668 24350TIP3 H129624 4.037 0.939 9.793 -0.2403 -0.5737 -1.7458 24350TIP3 H229625 4.152 1.018 9.852 -0.5732 -1.4436 0.1554 24351TIP3 OH229626 11.079 4.713 13.324 0.0566 0.0029 -0.1714 24351TIP3 H129627 11.105 4.675 13.240 -1.5979 1.9979 -1.6843 24351TIP3 H229628 11.001 4.764 13.304 0.8579 2.3295 2.1505 24352TIP3 OH229629 6.368 1.631 0.036 -0.0281 -0.2478 0.3088 24352TIP3 H129630 6.287 1.682 0.032 0.0162 -0.2593 -1.1377 24352TIP3 H229631 6.366 1.590 0.123 -0.1590 1.9985 1.4222 24353TIP3 OH229632 0.193 2.875 10.725 -0.3366 0.4556 0.4383 24353TIP3 H129633 0.125 2.813 10.700 0.0318 -1.0030 2.7822 24353TIP3 H229634 0.275 2.827 10.717 0.1369 1.2129 0.5875 24354TIP3 OH229635 11.146 2.207 10.385 -0.6494 0.0523 0.0296 24354TIP3 H129636 11.204 2.208 10.308 1.6534 2.9549 1.5880 24354TIP3 H229637 11.189 2.149 10.447 -2.2071 -1.8176 -0.5170 24355TIP3 OH229638 8.854 8.597 8.053 -0.3489 -0.4020 0.0113 24355TIP3 H129639 8.766 8.608 8.087 -0.3517 0.6974 -0.3149 24355TIP3 H229640 8.873 8.503 8.064 -0.8584 -0.3273 1.7293 24356TIP3 OH229641 0.991 10.728 0.115 -0.4289 -0.0656 0.7399 24356TIP3 H129642 0.983 10.768 0.202 -1.0723 0.5977 0.3797 24356TIP3 H229643 0.946 10.788 0.056 0.8956 0.0355 -0.2302 24357TIP3 OH229644 7.923 10.080 12.074 -0.5669 0.5439 0.3698 24357TIP3 H129645 7.957 10.017 12.011 2.1101 1.4797 0.7409 24357TIP3 H229646 7.887 10.150 12.020 -1.2742 -0.1395 -0.0601 24358TIP3 OH229647 6.316 5.550 0.683 0.2847 -0.0144 0.1466 24358TIP3 H129648 6.402 5.590 0.667 0.0787 -0.2720 -1.8500 24358TIP3 H229649 6.334 5.480 0.746 1.8609 -1.1183 -1.4393 24359TIP3 OH229650 4.904 9.089 3.849 -0.0987 -0.0224 0.8557 24359TIP3 H129651 4.851 9.165 3.825 -1.3380 -1.2356 -0.4423 24359TIP3 H229652 4.980 9.093 3.792 0.0336 0.4391 1.0618 24360TIP3 OH229653 5.455 1.354 4.558 0.4170 0.2853 -0.6394 24360TIP3 H129654 5.441 1.272 4.606 -0.0307 1.1961 0.8744 24360TIP3 H229655 5.458 1.421 4.626 2.2805 1.3847 -1.7075 24361TIP3 OH229656 5.607 0.986 2.283 0.3707 -0.1434 0.0334 24361TIP3 H129657 5.651 0.966 2.365 -2.1269 -2.0950 1.0341 24361TIP3 H229658 5.644 0.925 2.220 -0.4179 -1.3540 0.7140 24362TIP3 OH229659 8.419 8.518 11.526 -0.2719 -0.2395 -0.6676 24362TIP3 H129660 8.330 8.517 11.491 0.1699 -0.8854 -1.8128 24362TIP3 H229661 8.438 8.426 11.545 -0.1601 -0.0093 0.4343 24363TIP3 OH229662 9.988 10.497 1.426 0.4140 -0.0110 -0.0174 24363TIP3 H129663 9.940 10.444 1.489 0.2590 -0.2248 -0.3090 24363TIP3 H229664 9.937 10.491 1.345 1.1105 -0.5341 -0.4371 24364TIP3 OH229665 0.285 7.373 11.226 0.3960 -0.1691 0.3270 24364TIP3 H129666 0.302 7.305 11.160 -1.4772 -0.5437 0.1505 24364TIP3 H229667 0.240 7.442 11.177 2.2203 1.2329 0.5203 24365TIP3 OH229668 0.434 10.729 5.240 0.0923 -0.3932 0.4333 24365TIP3 H129669 0.523 10.721 5.207 0.5147 0.0022 1.4268 24365TIP3 H229670 0.393 10.794 5.182 0.4591 -0.5421 -0.0014 24366TIP3 OH229671 7.903 2.042 3.797 -0.5223 0.1683 0.2746 24366TIP3 H129672 7.844 2.079 3.731 -0.9874 2.7455 1.9872 24366TIP3 H229673 7.861 1.960 3.823 -1.8486 0.5559 -0.5385 24367TIP3 OH229674 8.671 5.750 9.535 -0.2907 -0.0750 0.0636 24367TIP3 H129675 8.698 5.696 9.610 -3.1751 -0.6874 0.7739 24367TIP3 H229676 8.614 5.692 9.484 0.3115 0.8682 -1.7521 24368TIP3 OH229677 10.995 7.386 13.247 -0.0645 0.3599 0.1089 24368TIP3 H129678 10.938 7.310 13.236 0.4198 0.0778 -0.5485 24368TIP3 H229679 11.081 7.349 13.267 0.2199 0.7224 -0.4157 24369TIP3 OH229680 10.653 0.538 9.973 0.0318 -0.0215 -0.0566 24369TIP3 H129681 10.559 0.521 9.980 -0.0717 0.9314 1.3426 24369TIP3 H229682 10.664 0.573 9.885 -1.2268 1.4652 0.3306 24370TIP3 OH229683 6.031 0.762 10.514 0.0356 -0.4033 -0.3306 24370TIP3 H129684 5.946 0.757 10.470 -0.7370 -1.2388 1.1775 24370TIP3 H229685 6.010 0.790 10.603 1.3013 -0.9520 0.1611 24371TIP3 OH229686 0.226 1.633 10.650 0.2585 1.0486 -0.3184 24371TIP3 H129687 0.273 1.551 10.662 -0.2643 0.9880 1.8006 24371TIP3 H229688 0.158 1.614 10.586 -0.3207 -0.4169 0.6831 24372TIP3 OH229689 8.101 3.045 9.976 -0.1562 -0.7590 0.0250 24372TIP3 H129690 8.019 3.042 10.024 -1.2474 3.8025 -1.0946 24372TIP3 H229691 8.087 2.985 9.902 -2.3576 -0.4662 0.1253 24373TIP3 OH229692 4.584 1.149 0.413 0.1970 0.4061 0.1635 24373TIP3 H129693 4.495 1.180 0.393 -0.1363 0.2682 1.3768 24373TIP3 H229694 4.639 1.197 0.351 -0.6869 0.6894 -0.4408 24374TIP3 OH229695 8.267 8.831 10.053 -0.1467 0.5542 -0.7200 24374TIP3 H129696 8.265 8.776 10.131 0.7697 0.5288 -0.7046 24374TIP3 H229697 8.307 8.776 9.986 2.2619 1.6673 -0.3047 24375TIP3 OH229698 6.246 8.463 1.055 -0.1424 0.2120 -0.0707 24375TIP3 H129699 6.339 8.457 1.034 -0.1754 -1.2180 0.1306 24375TIP3 H229700 6.202 8.427 0.978 -0.3438 -2.8456 1.3259 24376TIP3 OH229701 5.752 5.001 11.383 0.2129 -0.3130 0.4052 24376TIP3 H129702 5.730 4.959 11.467 -1.1636 -1.0064 -0.2774 24376TIP3 H229703 5.731 5.093 11.396 -1.5255 -0.6686 0.3523 24377TIP3 OH229704 3.586 3.927 12.520 -0.0349 0.7306 0.4194 24377TIP3 H129705 3.584 3.893 12.431 2.5951 -1.0306 0.9226 24377TIP3 H229706 3.505 3.895 12.560 -0.4897 0.2254 -0.8904 24378TIP3 OH229707 3.485 5.140 11.625 -0.9254 -0.6655 -0.2273 24378TIP3 H129708 3.541 5.135 11.702 0.5314 0.2716 -1.1803 24378TIP3 H229709 3.430 5.062 11.630 0.6568 -1.7872 0.5990 24379TIP3 OH229710 7.059 8.464 10.426 0.2177 0.5091 -0.0577 24379TIP3 H129711 6.988 8.523 10.399 -0.8519 -0.5607 0.3229 24379TIP3 H229712 7.122 8.467 10.353 -1.4603 -0.5001 -1.6403 24380TIP3 OH229713 5.072 0.524 12.285 -0.1333 0.1235 0.4835 24380TIP3 H129714 5.052 0.455 12.222 -0.7808 1.1565 -0.4905 24380TIP3 H229715 5.001 0.587 12.274 -0.7883 -0.0832 2.9107 24381TIP3 OH229716 5.060 5.577 10.821 -0.4454 0.0151 -0.0687 24381TIP3 H129717 5.137 5.522 10.806 -0.5507 0.0933 -0.9287 24381TIP3 H229718 5.077 5.619 10.905 -0.4208 -1.4289 0.6720 24382TIP3 OH229719 1.388 8.467 3.989 -0.2413 0.3888 0.2600 24382TIP3 H129720 1.365 8.427 4.073 -0.8738 0.9686 0.3699 24382TIP3 H229721 1.304 8.479 3.945 -0.4120 3.8851 1.2555 24383TIP3 OH229722 10.240 9.416 10.923 0.0696 0.4916 -0.3841 24383TIP3 H129723 10.263 9.350 10.858 0.5057 1.2019 -0.9664 24383TIP3 H229724 10.314 9.476 10.924 -1.4171 2.5239 -1.8976 24384TIP3 OH229725 0.650 7.708 9.101 -0.0865 -0.0382 -0.2649 24384TIP3 H129726 0.714 7.681 9.035 0.1517 -0.5663 0.1734 24384TIP3 H229727 0.664 7.647 9.174 -1.7749 -0.8197 -0.5474 24385TIP3 OH229728 9.121 4.677 11.180 -0.4724 -0.0720 -0.4054 24385TIP3 H129729 9.046 4.656 11.123 0.5253 -1.1047 -1.3768 24385TIP3 H229730 9.189 4.706 11.120 -0.4146 1.9670 0.5638 24386TIP3 OH229731 10.054 2.724 3.897 -0.3863 -0.4623 0.1005 24386TIP3 H129732 10.086 2.814 3.890 1.6446 -1.1756 -0.4657 24386TIP3 H229733 9.999 2.724 3.976 -0.6629 1.3109 -0.0516 24387TIP3 OH229734 7.943 9.532 9.293 -0.1699 -0.4642 0.5689 24387TIP3 H129735 8.028 9.577 9.296 -0.3507 0.0291 -0.9719 24387TIP3 H229736 7.899 9.560 9.374 0.6899 0.1608 0.8441 24388TIP3 OH229737 11.560 10.891 11.527 0.0078 -0.1596 -0.2575 24388TIP3 H129738 11.539 10.897 11.433 -0.1914 -0.6394 -0.2461 24388TIP3 H229739 11.490 10.837 11.563 0.0459 0.0857 0.1831 24389TIP3 OH229740 8.913 4.057 9.818 0.0029 0.9293 0.2946 24389TIP3 H129741 8.845 4.058 9.750 1.1170 0.5295 -0.8679 24389TIP3 H229742 8.991 4.025 9.773 0.8969 1.1020 1.6696 24390TIP3 OH229743 8.385 7.181 4.775 0.0987 -0.7999 -0.5715 24390TIP3 H129744 8.356 7.267 4.806 -2.3319 -1.5154 -0.5934 24390TIP3 H229745 8.363 7.181 4.682 0.0869 -1.4352 -0.5724 24391TIP3 OH229746 1.308 3.607 13.104 -0.2042 0.4956 0.4180 24391TIP3 H129747 1.253 3.639 13.033 1.7022 0.4305 -1.1853 24391TIP3 H229748 1.310 3.512 13.092 0.4429 0.5216 0.2941 24392TIP3 OH229749 10.271 9.791 1.693 0.0221 -0.2489 0.9698 24392TIP3 H129750 10.309 9.780 1.606 -0.0709 0.1224 0.8807 24392TIP3 H229751 10.333 9.746 1.752 0.1867 -0.3303 0.7373 24393TIP3 OH229752 5.280 0.380 12.836 -0.1181 0.3351 -0.3484 24393TIP3 H129753 5.218 0.325 12.884 -0.6324 0.6794 -0.6088 24393TIP3 H229754 5.232 0.461 12.818 1.0800 1.5053 1.3415 24394TIP3 OH229755 4.712 0.237 10.947 -0.7013 -0.3302 0.2558 24394TIP3 H129756 4.679 0.190 11.024 1.6263 -0.5845 1.1805 24394TIP3 H229757 4.765 0.308 10.983 0.7299 -0.6628 -1.0835 24395TIP3 OH229758 2.671 1.540 13.403 0.1667 0.2674 0.6083 24395TIP3 H129759 2.596 1.530 13.344 1.5370 -1.7010 -0.9786 24395TIP3 H229760 2.633 1.564 13.487 -2.1951 -0.1379 -0.2650 24396TIP3 OH229761 7.123 2.830 9.504 0.2205 -0.0695 0.3963 24396TIP3 H129762 7.042 2.876 9.484 -0.6506 -2.5570 -2.4592 24396TIP3 H229763 7.095 2.755 9.557 0.6435 -0.9048 -0.5431 24397TIP3 OH229764 7.481 9.830 9.957 0.2890 -0.6404 0.0455 24397TIP3 H129765 7.474 9.919 9.992 -0.4478 -0.5039 -0.4173 24397TIP3 H229766 7.562 9.796 9.993 0.0337 -0.1674 1.1050 24398TIP3 OH229767 1.691 7.297 8.952 0.4970 0.0619 0.1050 24398TIP3 H129768 1.622 7.311 9.017 -0.9894 -1.2363 -1.1387 24398TIP3 H229769 1.762 7.255 9.001 -1.6848 -3.5577 0.4434 24399TIP3 OH229770 2.527 9.633 11.976 -0.1139 0.1841 0.3765 24399TIP3 H129771 2.612 9.589 11.975 -1.5624 -2.8964 0.7623 24399TIP3 H229772 2.499 9.634 11.884 0.5575 1.7683 0.1651 24400TIP3 OH229773 4.126 8.384 9.833 -0.6693 -0.5931 0.0872 24400TIP3 H129774 4.187 8.311 9.841 0.7293 0.5079 -0.1275 24400TIP3 H229775 4.174 8.460 9.868 -2.6315 -0.0328 1.7659 24401TIP3 OH229776 5.923 2.654 3.413 -0.3008 0.2170 -0.0904 24401TIP3 H129777 5.964 2.658 3.326 0.1406 -0.8557 0.0458 24401TIP3 H229778 5.966 2.579 3.455 -2.0723 -0.6574 0.2356 24402TIP3 OH229779 6.759 1.582 0.125 0.7088 0.0356 0.2403 24402TIP3 H129780 6.840 1.556 0.082 0.3488 -0.3181 -0.2289 24402TIP3 H229781 6.706 1.622 0.056 0.3991 0.0817 0.4995 24403TIP3 OH229782 10.794 2.333 12.772 0.1097 -0.3162 0.1401 24403TIP3 H129783 10.805 2.312 12.679 1.9022 1.1456 -0.0283 24403TIP3 H229784 10.808 2.250 12.818 -0.4762 -0.9833 -0.8477 24404TIP3 OH229785 8.347 0.374 9.558 -0.4730 -0.4251 -0.2103 24404TIP3 H129786 8.403 0.450 9.539 0.1401 -0.4268 1.3635 24404TIP3 H229787 8.408 0.308 9.593 -1.2331 -1.0466 -0.0248 24405TIP3 OH229788 11.212 3.497 9.685 -0.1149 -0.6676 0.8680 24405TIP3 H129789 11.199 3.591 9.671 2.6752 -0.5682 -2.1140 24405TIP3 H229790 11.125 3.459 9.678 -0.9688 1.4251 -0.9027 24406TIP3 OH229791 11.002 3.574 2.670 0.0652 -0.6293 0.0885 24406TIP3 H129792 10.909 3.562 2.692 0.1972 -2.1541 -0.1242 24406TIP3 H229793 11.020 3.507 2.604 1.5850 -1.0378 0.8762 24407TIP3 OH229794 4.814 9.431 0.405 -0.2280 0.0305 -0.2474 24407TIP3 H129795 4.829 9.370 0.478 -1.1752 0.2968 0.1924 24407TIP3 H229796 4.789 9.513 0.448 0.0183 0.4271 -0.8578 24408TIP3 OH229797 10.684 1.191 11.664 -0.6635 0.1608 0.2166 24408TIP3 H129798 10.604 1.158 11.624 0.7549 -1.6845 -1.3593 24408TIP3 H229799 10.733 1.229 11.590 1.0627 -1.2845 0.5451 24409TIP3 OH229800 8.845 10.481 1.061 -0.4281 0.5384 -0.6442 24409TIP3 H129801 8.897 10.491 1.141 -0.6740 -2.9238 0.1355 24409TIP3 H229802 8.756 10.502 1.087 -0.3008 0.7973 -0.4129 24410TIP3 OH229803 10.048 3.203 9.845 0.0186 0.1146 -0.3671 24410TIP3 H129804 10.074 3.159 9.926 0.6188 1.3973 0.1661 24410TIP3 H229805 10.067 3.295 9.860 -0.8869 0.5347 -1.5765 24411TIP3 OH229806 5.514 10.475 12.587 -0.6507 0.5095 -0.5862 24411TIP3 H129807 5.602 10.485 12.552 -0.5338 -0.6848 -0.6707 24411TIP3 H229808 5.528 10.448 12.678 -0.8357 -2.2689 -1.2835 24412TIP3 OH229809 5.320 2.414 10.960 0.2447 -0.1104 0.6450 24412TIP3 H129810 5.278 2.343 10.911 -0.2182 0.0158 0.8508 24412TIP3 H229811 5.342 2.479 10.894 1.2731 -0.7255 0.3649 24413TIP3 OH229812 5.670 0.702 1.133 0.3965 -0.0079 -0.0436 24413TIP3 H129813 5.633 0.783 1.100 0.5235 0.1767 0.2585 24413TIP3 H229814 5.759 0.726 1.161 0.8328 -0.4885 -0.9650 24414TIP3 OH229815 2.827 4.169 0.452 0.0275 -0.3843 0.6610 24414TIP3 H129816 2.782 4.173 0.368 1.7524 1.2272 -0.2587 24414TIP3 H229817 2.775 4.108 0.505 0.1449 -3.3081 -2.2952 24415TIP3 OH229818 0.433 2.275 12.572 -0.0476 -0.2757 0.4244 24415TIP3 H129819 0.522 2.243 12.588 0.5526 0.3175 -1.4541 24415TIP3 H229820 0.385 2.197 12.544 -0.0356 -0.5170 1.0429 24416TIP3 OH229821 3.886 5.744 3.330 -0.2209 0.7782 -0.3617 24416TIP3 H129822 3.941 5.816 3.362 0.5025 0.5692 -1.1021 24416TIP3 H229823 3.825 5.786 3.270 0.5617 0.7202 -1.2256 24417TIP3 OH229824 6.028 0.820 2.095 -0.1477 -0.4707 -0.1400 24417TIP3 H129825 6.049 0.912 2.109 1.1717 -0.4924 -1.6026 24417TIP3 H229826 6.112 0.780 2.072 -0.8615 -1.8404 -0.4886 24418TIP3 OH229827 4.593 4.516 3.649 -0.1401 0.0366 0.0602 24418TIP3 H129828 4.642 4.441 3.682 -0.2625 1.3460 3.6299 24418TIP3 H229829 4.542 4.481 3.576 0.4568 -3.1353 1.0132 24419TIP3 OH229830 10.882 9.585 12.764 0.1798 0.6006 -0.2815 24419TIP3 H129831 10.789 9.563 12.754 -0.0733 1.2083 0.6110 24419TIP3 H229832 10.911 9.534 12.840 0.9109 -0.5540 -1.3124 24420TIP3 OH229833 1.642 0.015 3.432 0.4119 -0.3745 0.3006 24420TIP3 H129834 1.708 0.071 3.474 0.4750 -0.3214 0.1341 24420TIP3 H229835 1.660 0.024 3.338 -1.2050 1.3722 0.0983 24421TIP3 OH229836 8.712 9.072 13.184 0.7757 -0.1571 -0.6176 24421TIP3 H129837 8.657 9.135 13.231 -0.3432 -1.1972 -0.4845 24421TIP3 H229838 8.760 9.125 13.120 -0.7300 0.7479 -1.0429 24422TIP3 OH229839 2.667 2.112 8.817 -0.1602 -0.5593 -0.0359 24422TIP3 H129840 2.739 2.094 8.757 0.2896 1.4399 -0.1865 24422TIP3 H229841 2.660 2.208 8.817 -0.6489 -0.5326 2.5084 24423TIP3 OH229842 10.693 9.348 8.818 0.6018 -0.1340 0.3569 24423TIP3 H129843 10.725 9.424 8.771 -0.1308 0.1652 0.3265 24423TIP3 H229844 10.607 9.330 8.779 1.3088 -1.7767 -0.5525 24424TIP3 OH229845 10.882 2.881 1.335 -0.2546 0.1088 -0.3014 24424TIP3 H129846 10.798 2.883 1.380 0.1477 0.0064 0.4702 24424TIP3 H229847 10.946 2.912 1.400 0.0042 2.6068 -1.6032 24425TIP3 OH229848 7.542 5.367 3.431 0.2950 -1.0581 -0.0573 24425TIP3 H129849 7.506 5.415 3.506 0.3475 -0.5603 -0.3419 24425TIP3 H229850 7.483 5.293 3.419 -0.0085 -0.8541 0.1573 24426TIP3 OH229851 1.183 9.127 1.699 -0.2092 -0.0772 0.0090 24426TIP3 H129852 1.132 9.083 1.631 -0.8136 -0.0316 0.4248 24426TIP3 H229853 1.274 9.119 1.670 -0.4621 -0.0618 -0.7963 24427TIP3 OH229854 3.229 3.720 13.057 -0.1062 -0.1812 0.0867 24427TIP3 H129855 3.301 3.696 12.998 1.6275 2.5838 0.8870 24427TIP3 H229856 3.270 3.730 13.142 -1.6142 0.5736 0.7630 24428TIP3 OH229857 6.678 8.605 0.501 0.1305 0.0192 -0.1930 24428TIP3 H129858 6.772 8.622 0.511 0.0980 1.2852 -1.6589 24428TIP3 H229859 6.664 8.520 0.544 2.1082 -0.6360 -0.7489 24429TIP3 OH229860 8.926 4.113 11.023 0.3982 -0.1349 -0.5580 24429TIP3 H129861 8.952 4.194 11.067 1.5754 -0.3768 -0.7888 24429TIP3 H229862 8.894 4.142 10.937 -1.3264 0.2761 0.1682 24430TIP3 OH229863 6.311 1.718 0.588 0.3299 0.2347 0.1981 24430TIP3 H129864 6.310 1.729 0.493 1.0803 1.5001 0.3069 24430TIP3 H229865 6.220 1.732 0.614 0.3130 1.0666 -0.2472 24431TIP3 OH229866 1.430 4.064 13.340 0.2299 0.4427 0.3086 24431TIP3 H129867 1.416 4.011 13.419 -1.7534 -0.4061 -0.5381 24431TIP3 H229868 1.522 4.052 13.319 0.1408 -1.6361 0.8989 24432TIP3 OH229869 4.418 0.864 1.714 0.5698 -0.0277 -0.5010 24432TIP3 H129870 4.507 0.892 1.739 0.0763 -0.0396 1.3905 24432TIP3 H229871 4.404 0.905 1.629 2.2488 0.2898 -0.6663 24433TIP3 OH229872 2.529 3.161 4.304 -0.3334 -0.0372 0.5142 24433TIP3 H129873 2.465 3.100 4.340 -1.3742 0.4571 -0.4342 24433TIP3 H229874 2.538 3.229 4.371 -2.3734 0.9584 -0.1385 24434TIP3 OH229875 8.301 3.939 9.608 0.0555 0.3274 0.0700 24434TIP3 H129876 8.209 3.929 9.585 0.3933 -1.6532 -0.5707 24434TIP3 H229877 8.301 4.005 9.677 -2.0227 -0.7797 1.2250 24435TIP3 OH229878 9.149 1.953 11.626 -0.1374 -0.2730 0.0817 24435TIP3 H129879 9.064 1.914 11.603 0.1382 -0.0363 -1.4123 24435TIP3 H229880 9.154 1.943 11.721 -1.1736 -1.6506 0.0314 24436TIP3 OH229881 2.433 5.691 12.849 -0.2312 0.2640 0.1336 24436TIP3 H129882 2.512 5.644 12.823 1.1214 3.3598 -2.1613 24436TIP3 H229883 2.443 5.705 12.943 2.3334 1.0248 -0.1579 24437TIP3 OH229884 9.663 3.701 0.521 0.2444 -0.3555 -0.3344 24437TIP3 H129885 9.729 3.768 0.540 0.1825 -0.8627 1.9217 24437TIP3 H229886 9.711 3.633 0.474 0.8913 0.1379 -0.3995 24438TIP3 OH229887 4.920 11.046 11.007 -0.3179 0.7571 0.3696 24438TIP3 H129888 4.930 10.951 10.999 1.6094 0.8998 0.6808 24438TIP3 H229889 4.862 11.057 11.083 0.2903 -0.1563 0.9974 24439TIP3 OH229890 8.103 2.796 10.256 0.6551 -0.3812 -0.4425 24439TIP3 H129891 8.114 2.793 10.351 0.2738 1.2556 -0.3113 24439TIP3 H229892 8.155 2.723 10.223 0.8282 -0.9465 1.0163 24440TIP3 OH229893 6.882 2.938 0.701 0.1675 -0.2686 -0.1488 24440TIP3 H129894 6.958 2.909 0.651 -0.0889 -0.4729 -0.4212 24440TIP3 H229895 6.812 2.878 0.676 -0.2929 0.3947 -0.4931 24441TIP3 OH229896 5.048 2.301 9.198 -0.2569 0.3860 -0.1019 24441TIP3 H129897 5.024 2.299 9.105 3.3191 -1.0632 -1.1445 24441TIP3 H229898 5.007 2.382 9.231 -0.6792 1.5903 -3.2302 24442TIP3 OH229899 0.330 2.278 2.618 -0.2133 0.2422 0.1209 24442TIP3 H129900 0.267 2.320 2.559 -0.1006 0.6614 0.2957 24442TIP3 H229901 0.334 2.187 2.588 -0.8659 0.2221 0.0733 24443TIP3 OH229902 5.103 4.802 12.136 -0.2291 -0.3759 0.0688 24443TIP3 H129903 5.170 4.831 12.075 0.6463 -2.0009 0.2016 24443TIP3 H229904 5.020 4.821 12.091 0.3879 -1.7962 -1.7943 24444TIP3 OH229905 1.081 8.624 0.865 0.0500 0.0812 -1.0125 24444TIP3 H129906 1.142 8.654 0.798 1.1355 -0.0229 -0.0931 24444TIP3 H229907 1.114 8.538 0.891 1.1003 1.1356 1.3630 24445TIP3 OH229908 5.585 8.604 11.863 0.2426 -0.1091 0.5494 24445TIP3 H129909 5.555 8.694 11.875 -0.1703 -0.0717 -0.6934 24445TIP3 H229910 5.516 8.561 11.813 0.7919 -0.9034 0.4463 24446TIP3 OH229911 3.054 1.751 12.371 -0.1186 0.2843 0.6839 24446TIP3 H129912 3.020 1.795 12.449 -0.6580 0.4166 0.3823 24446TIP3 H229913 2.989 1.684 12.350 0.5594 -0.4726 0.9679 24447TIP3 OH229914 6.707 0.785 2.319 0.0345 -0.0955 0.4006 24447TIP3 H129915 6.716 0.711 2.379 -2.6099 -2.0767 -1.4314 24447TIP3 H229916 6.774 0.770 2.252 1.3150 0.7392 1.4555 24448TIP3 OH229917 8.007 4.376 2.133 -0.1043 -0.0693 -0.5032 24448TIP3 H129918 7.955 4.295 2.128 1.5541 -1.2962 0.9283 24448TIP3 H229919 8.034 4.381 2.224 2.8328 0.1182 -1.2812 24449TIP3 OH229920 5.484 4.271 1.262 0.3206 0.0462 0.0264 24449TIP3 H129921 5.463 4.279 1.354 2.0082 -1.3885 0.6071 24449TIP3 H229922 5.524 4.355 1.238 -0.1097 0.4151 0.6090 24450TIP3 OH229923 4.391 3.783 4.804 -0.7477 0.7041 1.2326 24450TIP3 H129924 4.379 3.850 4.736 0.8854 -0.5962 -0.4193 24450TIP3 H229925 4.313 3.728 4.798 0.7248 -1.2325 -1.8152 24451TIP3 OH229926 10.856 2.363 3.351 0.0995 0.0552 0.7831 24451TIP3 H129927 10.949 2.371 3.371 0.3934 0.6485 -0.6434 24451TIP3 H229928 10.845 2.271 3.325 0.6560 0.3307 -0.5548 24452TIP3 OH229929 8.003 10.069 0.004 -0.6671 0.1052 -0.3351 24452TIP3 H129930 8.084 10.091 0.050 -0.3987 -0.3849 -0.5689 24452TIP3 H229931 7.943 10.140 0.026 0.1396 1.0150 -0.9618 24453TIP3 OH229932 4.556 6.425 9.726 -0.3800 0.1618 0.5567 24453TIP3 H129933 4.613 6.351 9.704 -2.2275 -1.2228 0.2229 24453TIP3 H229934 4.582 6.448 9.816 1.3371 0.2233 0.0916 24454TIP3 OH229935 8.988 11.396 2.809 -0.2536 0.5337 0.0523 24454TIP3 H129936 9.079 11.397 2.838 0.0929 -2.2663 -0.6310 24454TIP3 H229937 8.975 11.479 2.763 2.1370 0.7184 -0.3770 24455TIP3 OH229938 0.069 6.759 3.853 -0.8622 0.0112 -0.2575 24455TIP3 H129939 0.026 6.700 3.790 -1.5245 0.2237 -0.0064 24455TIP3 H229940 0.134 6.704 3.897 -2.1212 -0.7936 0.6490 24456TIP3 OH229941 9.144 5.347 2.606 -0.5837 0.4512 -0.1541 24456TIP3 H129942 9.112 5.346 2.696 -0.2493 -0.0674 -0.0332 24456TIP3 H229943 9.133 5.257 2.575 -1.6858 0.8548 -0.9988 24457TIP3 OH229944 2.848 8.311 0.188 0.0947 0.7540 -0.1098 24457TIP3 H129945 2.800 8.229 0.189 2.5089 -0.7410 0.5074 24457TIP3 H229946 2.883 8.318 0.099 -1.3098 1.9117 -0.6057 24458TIP3 OH229947 11.276 8.065 9.634 -0.7488 -0.8396 -0.0019 24458TIP3 H129948 11.352 8.025 9.591 -2.2533 -2.9037 -0.9348 24458TIP3 H229949 11.247 8.001 9.698 -0.3808 0.9131 2.0279 24459TIP3 OH229950 7.881 1.993 9.542 0.5161 0.1539 -0.2443 24459TIP3 H129951 7.909 1.941 9.466 -1.0968 -0.7872 -0.2361 24459TIP3 H229952 7.786 1.986 9.542 0.5094 -0.7682 2.4886 24460TIP3 OH229953 4.790 1.252 12.703 0.1504 -0.4122 0.1384 24460TIP3 H129954 4.864 1.201 12.734 0.0363 -0.3374 0.5295 24460TIP3 H229955 4.720 1.236 12.766 -0.0306 -0.1393 0.0115 24461TIP3 OH229956 6.534 0.284 3.867 0.0885 0.6552 -0.1708 24461TIP3 H129957 6.611 0.333 3.893 0.9517 0.6053 -2.3803 24461TIP3 H229958 6.469 0.350 3.845 -0.3770 0.7005 1.2358 24462TIP3 OH229959 3.506 9.542 11.374 0.3072 0.7378 0.5869 24462TIP3 H129960 3.595 9.568 11.399 2.1483 -2.8941 -1.4327 24462TIP3 H229961 3.492 9.583 11.289 -0.7106 2.5929 1.5854 24463TIP3 OH229962 5.219 1.312 12.563 -0.6833 -0.0190 -0.1077 24463TIP3 H129963 5.197 1.400 12.592 -0.7528 -0.2628 0.5837 24463TIP3 H229964 5.212 1.316 12.467 1.3246 1.2839 -0.2622 24464TIP3 OH229965 9.837 10.200 10.231 0.3247 0.6670 -0.1136 24464TIP3 H129966 9.855 10.290 10.258 -1.0132 0.6232 1.0584 24464TIP3 H229967 9.791 10.162 10.306 -2.7937 0.2233 -2.0862 24465TIP3 OH229968 1.104 1.815 13.234 -0.5135 0.1396 -0.0146 24465TIP3 H129969 1.150 1.878 13.290 -1.5581 0.6895 0.2454 24465TIP3 H229970 1.038 1.867 13.189 0.1502 -0.3331 -1.6138 24466TIP3 OH229971 9.150 11.310 10.787 0.3494 -0.0391 -0.2480 24466TIP3 H129972 9.175 11.394 10.748 -2.7913 1.4761 0.6940 24466TIP3 H229973 9.234 11.266 10.804 2.0875 2.5266 -1.5020 24467TIP3 OH229974 5.808 0.194 12.218 -0.3696 0.2454 -0.5862 24467TIP3 H129975 5.716 0.195 12.243 -0.4808 -1.4715 -0.8398 24467TIP3 H229976 5.836 0.285 12.227 -1.7028 0.5496 0.8917 24468TIP3 OH229977 9.984 9.110 11.423 0.0242 0.5293 0.0151 24468TIP3 H129978 10.063 9.129 11.372 0.7007 2.4377 1.6211 24468TIP3 H229979 9.922 9.075 11.360 1.3522 1.2376 -1.7651 24469TIP3 OH229980 10.604 9.608 11.407 0.1968 0.7085 0.0791 24469TIP3 H129981 10.534 9.603 11.471 0.0443 2.1683 0.0730 24469TIP3 H229982 10.685 9.603 11.458 0.1160 -1.1654 0.0671 24470TIP3 OH229983 11.113 10.816 13.147 -0.1213 -0.1816 0.3312 24470TIP3 H129984 11.152 10.889 13.100 -2.0479 1.1539 0.6705 24470TIP3 H229985 11.176 10.745 13.138 0.7082 0.7667 -2.1171 24471TIP3 OH229986 7.250 8.462 12.298 0.2573 0.9634 0.4978 24471TIP3 H129987 7.184 8.488 12.233 -0.7925 -0.5632 0.8972 24471TIP3 H229988 7.229 8.515 12.375 -0.0516 1.0291 0.3721 24472TIP3 OH229989 4.114 8.842 13.265 -0.0323 -0.2784 -0.7007 24472TIP3 H129990 4.043 8.886 13.312 0.8832 0.7009 -0.1991 24472TIP3 H229991 4.132 8.764 13.318 -0.9395 -0.7029 -1.0058 24473TIP3 OH229992 6.467 1.266 13.120 0.6454 0.5143 0.2596 24473TIP3 H129993 6.420 1.182 13.126 1.6708 -0.0191 1.1234 24473TIP3 H229994 6.444 1.312 13.200 -0.3575 1.3163 -0.4716 24474TIP3 OH229995 6.436 10.600 0.832 0.0876 -0.0932 0.4319 24474TIP3 H129996 6.355 10.548 0.831 0.4893 -0.7200 -0.2240 24474TIP3 H229997 6.406 10.689 0.810 -0.2586 -0.6158 -1.4586 24475TIP3 OH229998 1.874 3.553 0.567 0.2587 0.3484 -0.7400 24475TIP3 H129999 1.919 3.484 0.617 0.5402 0.7192 -0.4778 24475TIP3 H230000 1.945 3.601 0.525 0.0917 0.7975 -0.5065 24476TIP3 OH230001 1.465 4.412 10.133 -0.0300 0.0258 -0.3432 24476TIP3 H130002 1.509 4.385 10.214 -0.0536 1.2479 0.0972 24476TIP3 H230003 1.536 4.439 10.075 -0.0636 -0.1033 -0.4450 24477TIP3 OH230004 4.547 8.336 1.949 0.5070 0.1764 0.3319 24477TIP3 H130005 4.521 8.414 1.901 -0.8251 -1.4786 -1.8240 24477TIP3 H230006 4.638 8.352 1.974 0.2217 2.4528 0.1185 24478TIP3 OH230007 10.661 9.086 1.324 0.0089 0.0659 -0.1090 24478TIP3 H130008 10.645 9.180 1.340 -0.5242 -0.2533 1.4169 24478TIP3 H230009 10.733 9.064 1.384 1.4548 -0.1162 -1.8175 24479TIP3 OH230010 2.070 4.640 1.446 -0.4206 -0.3931 -0.5147 24479TIP3 H130011 2.019 4.679 1.375 -0.5733 -0.0520 -0.2176 24479TIP3 H230012 2.084 4.549 1.418 -0.4064 -0.2385 -1.0185 24480TIP3 OH230013 9.473 6.878 1.204 0.2468 0.3310 -0.0382 24480TIP3 H130014 9.490 6.921 1.120 0.5140 2.2165 0.9267 24480TIP3 H230015 9.416 6.939 1.251 0.6332 -0.3742 1.3914 24481TIP3 OH230016 11.177 8.467 3.976 0.0447 -0.4247 -0.3598 24481TIP3 H130017 11.095 8.489 4.019 -0.1988 -0.7754 -0.6318 24481TIP3 H230018 11.245 8.501 4.034 -0.3094 1.0037 -0.7594 24482TIP3 OH230019 0.378 1.151 1.503 0.1045 0.4534 0.2461 24482TIP3 H130020 0.365 1.241 1.532 0.0784 -0.2695 2.6871 24482TIP3 H230021 0.465 1.128 1.533 -0.0316 -0.4527 -0.0234 24483TIP3 OH230022 6.025 10.882 3.558 0.2469 0.4535 0.2097 24483TIP3 H130023 6.055 10.897 3.469 -2.7499 1.9495 -0.6869 24483TIP3 H230024 6.070 10.949 3.610 0.5167 0.8942 -0.5777 24484TIP3 OH230025 9.337 5.277 10.025 0.9802 -0.4630 -0.0756 24484TIP3 H130026 9.420 5.238 10.054 0.9912 -1.0189 -0.8379 24484TIP3 H230027 9.325 5.246 9.935 0.3537 0.2813 -0.2630 24485TIP3 OH230028 5.359 8.417 1.008 0.6710 0.4303 0.0147 24485TIP3 H130029 5.427 8.417 1.075 0.3106 -1.4313 0.4468 24485TIP3 H230030 5.279 8.444 1.055 0.2929 -1.4501 0.5479 24486TIP3 OH230031 0.095 4.044 10.857 -0.0327 0.1532 -0.4426 24486TIP3 H130032 0.083 4.123 10.806 -1.1281 -0.7414 -1.6308 24486TIP3 H230033 0.015 4.036 10.909 -0.1134 -0.3605 -0.6299 24487TIP3 OH230034 7.040 11.349 2.809 -0.5931 -0.1035 -0.6903 24487TIP3 H130035 7.039 11.392 2.724 -0.0849 0.6618 -0.3207 24487TIP3 H230036 7.001 11.413 2.869 -0.5857 -0.4760 -0.2791 24488TIP3 OH230037 7.717 10.964 11.050 -0.4025 0.5107 0.5111 24488TIP3 H130038 7.737 10.963 11.143 0.0764 2.0489 0.4519 24488TIP3 H230039 7.625 10.990 11.045 -0.2005 1.2504 0.5408 24489TIP3 OH230040 3.921 8.044 11.535 0.3480 -0.4962 -0.7544 24489TIP3 H130041 3.847 8.103 11.521 0.6219 -0.6653 -3.4154 24489TIP3 H230042 3.974 8.087 11.602 -2.8587 -1.1655 2.5212 24490TIP3 OH230043 5.443 10.653 0.357 -0.1742 -0.2335 1.0103 24490TIP3 H130044 5.460 10.563 0.383 1.3525 -0.6576 -1.1717 24490TIP3 H230045 5.530 10.689 0.338 -0.9125 0.9613 -0.3347 24491TIP3 OH230046 2.309 3.287 2.931 -0.0638 0.0302 -0.3563 24491TIP3 H130047 2.225 3.274 2.975 0.2897 0.2081 0.3893 24491TIP3 H230048 2.361 3.210 2.954 -0.1456 -0.2721 -1.1388 24492TIP3 OH230049 10.248 1.273 10.426 0.1887 -0.1008 0.2940 24492TIP3 H130050 10.275 1.364 10.436 0.1330 0.0191 -0.5053 24492TIP3 H230051 10.269 1.253 10.334 2.4404 -1.6420 1.0491 24493TIP3 OH230052 11.330 11.224 12.695 -0.8781 0.0128 -0.0379 24493TIP3 H130053 11.354 11.308 12.657 0.0046 0.9755 2.4178 24493TIP3 H230054 11.248 11.201 12.652 -0.3262 1.3147 -1.9232 24494TIP3 OH230055 4.074 9.261 9.847 -0.1027 -0.3711 0.4867 24494TIP3 H130056 4.036 9.193 9.902 0.1299 -0.0355 1.0676 24494TIP3 H230057 4.169 9.249 9.856 -0.0593 0.1011 0.6859 24495TIP3 OH230058 1.958 10.101 12.431 -0.2428 0.7639 0.3869 24495TIP3 H130059 1.890 10.151 12.476 0.8172 3.1765 -0.5008 24495TIP3 H230060 2.007 10.058 12.502 -1.4054 0.6900 1.1674 24496TIP3 OH230061 6.609 8.069 12.596 -0.4379 -0.4847 -0.0968 24496TIP3 H130062 6.653 8.039 12.516 -0.2359 -1.5115 0.3731 24496TIP3 H230063 6.653 8.150 12.620 -0.6255 -0.0728 -1.1269 24497TIP3 OH230064 2.399 5.376 3.787 -0.0085 0.0008 -0.4254 24497TIP3 H130065 2.373 5.429 3.862 -0.6736 1.1813 -1.4501 24497TIP3 H230066 2.472 5.423 3.748 0.9122 -1.0618 -0.0473 24498TIP3 OH230067 5.174 3.236 5.105 0.0497 0.4013 -0.0756 24498TIP3 H130068 5.205 3.242 5.015 1.2526 0.0234 0.2908 24498TIP3 H230069 5.127 3.318 5.120 -1.7966 -0.3088 -1.6139 24499TIP3 OH230070 9.111 0.504 0.114 0.2404 0.0238 -0.1785 24499TIP3 H130071 9.178 0.553 0.066 0.7716 1.6406 2.0520 24499TIP3 H230072 9.137 0.412 0.105 1.9759 0.5178 -0.5047 24500TIP3 OH230073 2.522 9.678 1.746 -0.4693 0.0283 0.4260 24500TIP3 H130074 2.574 9.746 1.704 -0.4467 -0.3114 -0.1158 24500TIP3 H230075 2.453 9.725 1.792 -0.4371 0.4182 0.0765 24501TIP3 OH230076 4.114 9.995 3.427 -0.4529 0.1897 0.5855 24501TIP3 H130077 4.100 10.071 3.372 -0.7330 -0.1795 0.1365 24501TIP3 H230078 4.209 9.985 3.432 -0.3888 -0.9975 -1.5744 24502TIP3 OH230079 10.732 9.781 0.920 -0.7662 -0.0092 -0.1599 24502TIP3 H130080 10.788 9.746 0.989 -2.4168 0.4286 1.4767 24502TIP3 H230081 10.745 9.722 0.846 -0.6546 -1.8625 1.2751 24503TIP3 OH230082 9.300 4.366 3.108 0.1886 0.2906 -0.2667 24503TIP3 H130083 9.235 4.326 3.050 -0.2274 1.6037 -0.7578 24503TIP3 H230084 9.382 4.323 3.085 -0.4410 -1.2045 0.1764 24504TIP3 OH230085 0.817 1.918 10.595 0.4780 0.2364 -0.0092 24504TIP3 H130086 0.882 1.925 10.665 0.6484 -1.0458 -0.0189 24504TIP3 H230087 0.860 1.957 10.519 0.5073 1.1124 0.4364 24505TIP3 OH230088 0.973 0.894 13.138 0.2488 -0.2251 -0.2384 24505TIP3 H130089 1.033 0.820 13.144 -0.5245 -0.8973 -0.7951 24505TIP3 H230090 1.022 0.960 13.089 0.2839 -1.0258 -1.2994 24506TIP3 OH230091 4.119 11.126 0.122 -0.6822 0.3132 0.2665 24506TIP3 H130092 4.124 11.091 0.032 -0.1223 0.5224 0.2101 24506TIP3 H230093 4.181 11.199 0.122 -1.3256 0.8653 0.5855 24507TIP3 OH230094 9.548 9.714 2.664 0.8819 0.8687 -0.0725 24507TIP3 H130095 9.499 9.669 2.733 1.2846 0.8325 0.1958 24507TIP3 H230096 9.514 9.677 2.583 -0.7243 2.0303 0.0088 24508TIP3 OH230097 0.257 1.399 2.449 0.0366 -0.0367 -0.2392 24508TIP3 H130098 0.303 1.317 2.433 0.5654 0.3751 -0.8823 24508TIP3 H230099 0.222 1.390 2.538 -0.3578 -1.1558 -0.4990 24509TIP3 OH230100 4.949 8.295 3.515 -0.5477 -0.1454 0.5111 24509TIP3 H130101 4.973 8.371 3.568 0.9361 -1.3625 1.6620 24509TIP3 H230102 4.891 8.331 3.448 0.3500 2.0625 0.8135 24510TIP3 OH230103 7.433 5.117 2.261 0.3543 -0.4055 0.0918 24510TIP3 H130104 7.372 5.045 2.280 1.2383 -0.9351 1.0066 24510TIP3 H230105 7.437 5.168 2.341 -1.1464 1.3985 -0.8979 24511TIP3 OH230106 3.313 1.375 13.304 -0.0802 -0.3196 -0.2639 24511TIP3 H130107 3.289 1.405 13.392 1.6390 -2.7934 1.1597 24511TIP3 H230108 3.230 1.351 13.263 -0.7750 -1.1038 1.4922 24512TIP3 OH230109 6.499 10.238 12.308 -0.4538 0.2781 0.0720 24512TIP3 H130110 6.485 10.147 12.335 0.6147 0.2446 0.5452 24512TIP3 H230111 6.420 10.260 12.258 -0.8728 -0.7988 0.2274 24513TIP3 OH230112 2.296 4.058 12.282 0.0271 -0.2911 0.2256 24513TIP3 H130113 2.375 4.103 12.312 0.7324 -0.1951 -1.6544 24513TIP3 H230114 2.237 4.128 12.253 0.2366 -0.4547 -0.6276 24514TIP3 OH230115 5.687 9.889 3.499 -0.3132 0.3102 -0.3230 24514TIP3 H130116 5.752 9.936 3.446 0.4264 2.0573 1.9526 24514TIP3 H230117 5.740 9.834 3.558 -1.1038 -1.4696 -1.1947 24515TIP3 OH230118 5.915 4.452 2.512 -0.3412 -0.5166 -0.2319 24515TIP3 H130119 5.862 4.517 2.557 0.2314 -0.8064 0.9040 24515TIP3 H230120 5.879 4.368 2.541 -0.5114 -0.7130 -0.9933 24516TIP3 OH230121 5.549 10.882 13.025 -0.7734 -0.3940 -0.1003 24516TIP3 H130122 5.461 10.885 13.064 -1.3998 -0.0872 -1.4590 24516TIP3 H230123 5.608 10.903 13.097 -1.9663 1.3815 0.4355 24517TIP3 OH230124 8.189 0.128 0.537 0.1204 -0.2584 0.3606 24517TIP3 H130125 8.263 0.069 0.522 -0.5993 -0.7262 -1.6971 24517TIP3 H230126 8.131 0.079 0.595 0.4343 -0.7818 0.2396 24518TIP3 OH230127 8.059 6.636 0.770 -0.2153 1.1067 0.0541 24518TIP3 H130128 8.099 6.721 0.751 0.5597 0.9040 0.7381 24518TIP3 H230129 8.095 6.610 0.855 0.1589 -0.2574 -0.4835 24519TIP3 OH230130 1.510 9.141 12.537 0.2060 -0.5541 0.5303 24519TIP3 H130131 1.464 9.058 12.530 -0.5361 -0.1777 0.8099 24519TIP3 H230132 1.584 9.124 12.595 0.1356 -1.0464 0.4728 24520TIP3 OH230133 4.442 2.119 3.103 -0.0078 -0.6204 -0.2730 24520TIP3 H130134 4.403 2.188 3.156 0.6430 0.3637 -1.0519 24520TIP3 H230135 4.412 2.038 3.144 -0.5961 0.1133 0.7953 24521TIP3 OH230136 4.064 9.785 2.928 0.3794 -0.2583 -0.2490 24521TIP3 H130137 4.150 9.820 2.903 1.2267 -0.5917 1.9547 24521TIP3 H230138 4.029 9.849 2.990 0.6542 -1.8253 1.5931 24522TIP3 OH230139 9.994 8.061 0.350 -0.0907 -0.1484 0.3026 24522TIP3 H130140 9.924 8.094 0.406 1.1305 0.9432 1.2673 24522TIP3 H230141 10.043 8.140 0.325 -0.1137 -0.7027 -1.6451 24523TIP3 OH230142 8.502 10.031 0.525 -0.5419 0.7919 -0.3134 24523TIP3 H130143 8.491 9.996 0.613 -2.6502 -0.1303 -0.8759 24523TIP3 H230144 8.509 9.953 0.469 -2.5114 1.2419 -1.2802 24524TIP3 OH230145 3.885 11.558 1.129 1.0560 -0.3461 0.3192 24524TIP3 H130146 3.974 11.552 1.162 0.4712 -1.0582 1.8455 24524TIP3 H230147 3.890 11.523 1.040 2.7685 2.1338 -0.6818 24525TIP3 OH230148 7.210 0.056 13.244 -0.1151 -0.2848 0.3354 24525TIP3 H130149 7.210 0.039 13.150 0.6465 -0.3546 0.3421 24525TIP3 H230150 7.286 0.008 13.277 -0.5186 -0.4586 1.0250 24526TIP3 OH230151 4.070 4.107 10.553 -0.0038 -0.0434 -0.6824 24526TIP3 H130152 4.039 4.046 10.621 -1.2678 2.0939 0.7835 24526TIP3 H230153 3.990 4.151 10.523 0.8884 0.9805 -1.5938 24527TIP3 OH230154 1.228 8.035 11.953 -0.2220 -0.1282 -0.1962 24527TIP3 H130155 1.315 8.013 11.985 -0.4586 0.2400 0.7369 24527TIP3 H230156 1.226 8.131 11.953 -0.7308 -0.1331 0.1086 24528TIP3 OH230157 2.025 9.931 11.036 0.3756 0.5849 -0.4439 24528TIP3 H130158 2.084 9.885 10.975 1.2074 0.4287 0.4495 24528TIP3 H230159 1.944 9.943 10.987 0.3897 -1.1934 -0.9673 24529TIP3 OH230160 2.559 4.391 10.731 0.0172 0.2900 0.3362 24529TIP3 H130161 2.518 4.357 10.651 -1.3911 1.7989 0.3740 24529TIP3 H230162 2.556 4.486 10.722 -1.4493 0.5635 2.7451 24530TIP3 OH230163 3.890 8.843 11.536 0.3918 -0.1935 -0.2066 24530TIP3 H130164 3.851 8.929 11.557 -2.6562 -1.2898 -0.8530 24530TIP3 H230165 3.881 8.793 11.617 0.6614 -0.4065 -0.3094 24531TIP3 OH230166 0.189 1.679 1.593 0.4534 0.3285 0.6279 24531TIP3 H130167 0.202 1.733 1.671 0.6864 -0.2522 0.9968 24531TIP3 H230168 0.184 1.589 1.626 0.9522 0.0352 -0.0702 24532TIP3 OH230169 7.248 2.786 2.788 0.1068 -0.1056 -0.1649 24532TIP3 H130170 7.306 2.744 2.852 -0.2303 2.0156 1.6501 24532TIP3 H230171 7.307 2.824 2.723 0.5067 -1.4651 -0.6270 24533TIP3 OH230172 4.966 2.695 11.030 0.1352 -0.6946 0.4010 24533TIP3 H130173 5.058 2.712 11.012 0.6040 -2.5199 0.8863 24533TIP3 H230174 4.951 2.605 11.001 -1.2584 -0.7436 1.1550 24534TIP3 OH230175 11.612 5.493 2.304 -0.3583 0.4764 0.2447 24534TIP3 H130176 11.535 5.457 2.259 0.2960 0.6965 -1.1116 24534TIP3 H230177 11.659 5.417 2.337 -0.0321 0.1873 -0.8461 24535TIP3 OH230178 6.043 5.051 4.532 -0.1429 0.2146 0.2896 24535TIP3 H130179 6.088 5.120 4.483 1.3974 -0.2114 1.0633 24535TIP3 H230180 6.113 4.996 4.567 -1.3282 -1.6842 -0.1815 24536TIP3 OH230181 4.008 5.782 2.744 -0.4525 0.1111 -0.2028 24536TIP3 H130182 4.093 5.819 2.767 -1.1066 0.8272 1.1994 24536TIP3 H230183 4.029 5.700 2.699 0.9731 0.4145 -0.1323 24537TIP3 OH230184 9.979 9.190 0.339 -0.2124 -0.0526 0.0750 24537TIP3 H130185 10.058 9.139 0.320 0.6598 1.2015 0.2302 24537TIP3 H230186 9.997 9.277 0.305 -1.8793 0.0623 -0.6394 24538TIP3 OH230187 10.013 8.644 13.354 0.0210 0.0372 -0.5376 24538TIP3 H130188 9.980 8.729 13.326 0.1629 1.5014 3.1806 24538TIP3 H230189 10.102 8.661 13.386 -0.4155 -1.1401 1.5247 24539TIP3 OH230190 9.905 2.865 2.968 -0.2545 0.4306 0.2050 24539TIP3 H130191 9.905 2.830 2.879 2.0145 -0.5359 0.5086 24539TIP3 H230192 9.876 2.792 3.023 0.9541 0.1504 0.4934 24540TIP3 OH230193 11.025 3.268 0.767 1.0007 -0.0476 -0.5474 24540TIP3 H130194 10.992 3.266 0.857 0.9884 2.4118 -0.4192 24540TIP3 H230195 10.953 3.305 0.716 1.4835 -0.1606 -1.3350 24541TIP3 OH230196 11.513 8.794 1.014 -0.2696 -0.0775 -0.3016 24541TIP3 H130197 11.504 8.740 0.935 -0.4928 1.9342 -1.7374 24541TIP3 H230198 11.581 8.750 1.065 0.1519 -1.2521 -1.7869 24542TIP3 OH230199 2.130 0.788 10.377 0.2476 0.0621 0.0838 24542TIP3 H130200 2.107 0.843 10.302 2.1300 0.2209 -0.4438 24542TIP3 H230201 2.200 0.732 10.344 -0.2663 -1.2635 1.1881 24543TIP3 OH230202 5.110 11.527 10.958 0.3874 0.2071 0.2014 24543TIP3 H130203 5.147 11.442 10.983 -0.9758 -0.6753 -0.6525 24543TIP3 H230204 5.133 11.535 10.865 -0.9487 -0.0596 -0.1745 24544TIP3 OH230205 3.464 4.658 1.803 -0.4063 -0.5013 0.6747 24544TIP3 H130206 3.542 4.604 1.790 -1.0840 -1.5821 1.0339 24544TIP3 H230207 3.493 4.747 1.780 0.3817 -1.1888 -1.2348 24545TIP3 OH230208 8.879 11.488 13.310 0.3402 -0.4173 -0.5746 24545TIP3 H130209 8.974 11.498 13.312 0.3686 -0.6479 -0.8491 24545TIP3 H230210 8.855 11.497 13.218 0.1333 -0.7267 -0.5526 24546TIP3 OH230211 7.788 8.717 9.346 -0.0828 0.1555 0.3758 24546TIP3 H130212 7.716 8.735 9.407 1.0252 0.4498 1.6272 24546TIP3 H230213 7.859 8.684 9.401 0.8467 0.1289 -0.8008 24547TIP3 OH230214 8.481 4.644 0.261 0.0234 -0.2529 0.2078 24547TIP3 H130215 8.402 4.607 0.299 -0.5060 -0.8192 -1.3757 24547TIP3 H230216 8.473 4.738 0.274 -1.8497 -0.1054 -1.5531 24548TIP3 OH230217 1.434 9.611 2.363 0.5522 0.2375 -0.0222 24548TIP3 H130218 1.358 9.637 2.311 0.1617 0.0972 0.4645 24548TIP3 H230219 1.433 9.515 2.361 0.8109 0.2379 -0.1511 24549TIP3 OH230220 10.686 0.876 1.705 -0.2822 0.1314 -0.1420 24549TIP3 H130221 10.757 0.830 1.751 -0.0413 1.0770 0.4826 24549TIP3 H230222 10.613 0.815 1.705 1.5859 -2.5876 -4.3520 24550TIP3 OH230223 0.205 2.445 8.987 0.4796 -1.0992 -0.1208 24550TIP3 H130224 0.285 2.423 8.939 0.0071 -2.0169 -0.5129 24550TIP3 H230225 0.148 2.370 8.973 -0.0068 -0.9837 1.1612 24551TIP3 OH230226 2.022 0.220 5.325 -0.7351 -0.3173 0.4569 24551TIP3 H130227 1.996 0.186 5.240 -0.2760 -1.5463 0.7889 24551TIP3 H230228 1.997 0.312 5.323 -0.6605 -0.3106 -1.0315 24552TIP3 OH230229 2.751 5.249 9.493 0.0100 0.0943 0.2229 24552TIP3 H130230 2.790 5.305 9.559 0.5922 -2.2016 1.9381 24552TIP3 H230231 2.658 5.271 9.494 0.1216 0.5589 1.3333 24553TIP3 OH230232 4.870 7.115 0.590 0.3135 0.4236 0.2918 24553TIP3 H130233 4.819 7.192 0.564 0.5539 0.2890 -0.6485 24553TIP3 H230234 4.861 7.055 0.516 3.0602 1.0250 -0.6699 24554TIP3 OH230235 0.742 6.253 0.639 -0.0930 0.3140 0.1422 24554TIP3 H130236 0.791 6.300 0.706 -2.1743 0.6831 1.5107 24554TIP3 H230237 0.650 6.274 0.657 -0.7864 -0.2249 -2.3605 24555TIP3 OH230238 0.653 11.482 4.359 0.6179 0.4216 0.0759 24555TIP3 H130239 0.613 11.474 4.445 0.7730 0.8717 0.1922 24555TIP3 H230240 0.581 11.509 4.302 0.2823 -0.8586 -0.1515 24556TIP3 OH230241 3.081 1.492 3.885 -0.1790 0.1477 0.0951 24556TIP3 H130242 2.990 1.504 3.858 0.4177 1.0308 -1.6662 24556TIP3 H230243 3.100 1.399 3.868 -1.2472 -0.5236 2.2385 24557TIP3 OH230244 7.436 9.272 12.624 -0.3340 0.4045 0.2310 24557TIP3 H130245 7.342 9.275 12.641 -0.0046 1.0756 2.1492 24557TIP3 H230246 7.462 9.184 12.648 -0.2916 0.5753 0.8241 24558TIP3 OH230247 4.232 11.539 12.661 0.0965 0.3216 0.0434 24558TIP3 H130248 4.182 11.562 12.740 0.4398 1.0405 0.0626 24558TIP3 H230249 4.323 11.544 12.689 0.2299 0.8866 -0.4765 24559TIP3 OH230250 4.970 2.144 0.315 -0.1305 0.6667 0.4717 24559TIP3 H130251 5.057 2.130 0.278 -0.1961 1.6086 -0.0692 24559TIP3 H230252 4.950 2.236 0.296 -2.6386 -0.2969 -2.4700 24560TIP3 OH230253 11.275 2.850 0.857 0.9142 0.3374 -0.5411 24560TIP3 H130254 11.184 2.864 0.831 0.8003 -0.0556 -0.3672 24560TIP3 H230255 11.270 2.819 0.947 0.8966 -3.6201 -1.7150 24561TIP3 OH230256 5.661 2.573 3.143 0.1852 0.1412 -0.1051 24561TIP3 H130257 5.604 2.508 3.183 -1.7672 1.2699 -0.9473 24561TIP3 H230258 5.745 2.527 3.132 -0.7783 -1.8383 0.3664 24562TIP3 OH230259 4.655 1.449 10.283 0.4772 0.2914 -0.7004 24562TIP3 H130260 4.593 1.376 10.290 -0.5594 1.1731 -0.4906 24562TIP3 H230261 4.634 1.506 10.357 0.1974 1.6109 -1.7749 24563TIP3 OH230262 8.477 6.848 9.992 0.1395 -0.4236 -0.0022 24563TIP3 H130263 8.562 6.807 9.978 0.3327 -0.3867 1.0198 24563TIP3 H230264 8.456 6.887 9.907 1.9318 1.0340 0.1509 24564TIP3 OH230265 10.119 10.403 2.255 0.1394 -0.4178 -0.0272 24564TIP3 H130266 10.067 10.372 2.181 -0.9557 -0.0458 0.5690 24564TIP3 H230267 10.200 10.351 2.250 -0.9362 -2.1695 -0.0324 24565TIP3 OH230268 10.845 11.376 2.357 0.1326 -0.3065 -0.2399 24565TIP3 H130269 10.885 11.300 2.314 0.0738 1.4010 -3.6625 24565TIP3 H230270 10.766 11.341 2.398 -1.1319 -1.8581 -3.6426 24566TIP3 OH230271 6.697 9.510 9.245 -0.3064 -0.3817 -0.6611 24566TIP3 H130272 6.785 9.538 9.218 -0.5505 1.4094 0.2327 24566TIP3 H230273 6.639 9.556 9.185 -0.6614 -1.4793 -1.1777 24567TIP3 OH230274 10.156 9.371 12.550 0.3340 -0.3088 0.1239 24567TIP3 H130275 10.119 9.292 12.511 -2.7536 1.8780 -1.8847 24567TIP3 H230276 10.206 9.412 12.479 -1.2875 1.3343 -0.1487 24568TIP3 OH230277 2.361 2.525 3.835 0.0295 0.2210 0.0594 24568TIP3 H130278 2.344 2.577 3.756 -0.2001 -0.2524 -0.2119 24568TIP3 H230279 2.417 2.580 3.889 0.1836 0.5548 -0.4345 24569TIP3 OH230280 9.530 10.686 10.170 -0.4538 0.1638 0.4034 24569TIP3 H130281 9.486 10.749 10.114 -0.3469 1.7800 2.0451 24569TIP3 H230282 9.499 10.706 10.258 1.4010 -0.5159 1.2644 24570TIP3 OH230283 2.153 7.243 13.566 0.3073 -0.2348 -0.0953 24570TIP3 H130284 2.140 7.150 13.552 -0.3616 -0.2108 0.3025 24570TIP3 H230285 2.105 7.262 13.647 1.7228 0.1530 0.6944 24571TIP3 OH230286 8.352 9.139 10.813 0.3616 -0.4231 0.0268 24571TIP3 H130287 8.404 9.125 10.892 -0.4711 1.0979 0.9058 24571TIP3 H230288 8.393 9.084 10.747 1.7416 -0.9262 1.2411 24572TIP3 OH230289 4.236 2.349 12.301 -0.1465 0.2233 -0.2852 24572TIP3 H130290 4.284 2.320 12.224 0.4641 -2.4699 0.9859 24572TIP3 H230291 4.303 2.372 12.365 -0.5791 0.1380 0.2126 24573TIP3 OH230292 11.271 9.077 3.627 -0.0874 0.2069 0.3019 24573TIP3 H130293 11.266 8.982 3.637 -1.3016 0.4762 2.9601 24573TIP3 H230294 11.226 9.112 3.703 -0.0223 2.9521 -0.8021 24574TIP3 OH230295 3.752 4.542 5.249 -0.7529 0.1931 0.3679 24574TIP3 H130296 3.697 4.618 5.267 -0.2819 0.6020 0.0835 24574TIP3 H230297 3.818 4.573 5.188 -1.6067 -0.8812 -1.1846 24575TIP3 OH230298 9.451 0.765 2.122 -0.3548 0.1063 0.2673 24575TIP3 H130299 9.414 0.690 2.168 -1.0669 0.2864 0.0102 24575TIP3 H230300 9.426 0.840 2.176 0.0142 0.1922 0.3184 24576TIP3 OH230301 11.000 5.185 12.154 -0.2342 0.2538 0.3739 24576TIP3 H130302 11.044 5.197 12.239 0.7096 -1.8574 0.2437 24576TIP3 H230303 11.065 5.214 12.090 -0.6475 1.0967 0.3301 24577TIP3 OH230304 7.663 8.593 13.102 0.0412 0.3417 -0.2679 24577TIP3 H130305 7.753 8.625 13.109 0.5037 -1.1244 0.8915 24577TIP3 H230306 7.667 8.524 13.037 0.1522 -0.9575 1.0735 24578TIP3 OH230307 0.398 1.957 12.732 -0.5896 -0.0700 -0.5875 24578TIP3 H130308 0.435 1.996 12.653 -0.0023 0.9406 0.1487 24578TIP3 H230309 0.403 2.027 12.798 -0.2490 -1.1443 0.5810 24579TIP3 OH230310 7.457 10.186 11.044 -0.1243 0.4814 -0.0600 24579TIP3 H130311 7.362 10.174 11.042 -0.2115 1.1464 0.1087 24579TIP3 H230312 7.486 10.130 11.116 -0.1975 -0.9698 -1.1130 24580TIP3 OH230313 3.185 4.209 9.626 -0.2315 0.2628 0.2482 24580TIP3 H130314 3.280 4.205 9.632 -0.2927 0.4019 1.6710 24580TIP3 H230315 3.155 4.132 9.675 -0.8665 0.2815 -0.0947 24581TIP3 OH230316 11.443 5.208 2.588 0.0784 -0.0241 0.2033 24581TIP3 H130317 11.492 5.251 2.659 0.0758 -0.9441 0.7724 24581TIP3 H230318 11.351 5.224 2.609 0.0623 -0.7616 0.7127 24582TIP3 OH230319 1.726 8.996 3.467 -1.4831 0.0940 0.4550 24582TIP3 H130320 1.679 8.982 3.550 -4.2959 1.1606 -0.8495 24582TIP3 H230321 1.657 9.006 3.401 0.5739 1.7682 -1.6269 24583TIP3 OH230322 10.049 8.910 0.115 -0.3604 -0.5883 -0.5372 24583TIP3 H130323 10.088 8.949 0.194 1.7305 -0.3110 -1.6315 24583TIP3 H230324 10.097 8.828 0.102 -1.9391 -1.5591 -0.5447 24584TIP3 OH230325 5.133 2.081 1.635 -0.4841 -0.0237 -0.2010 24584TIP3 H130326 5.045 2.112 1.617 -0.5672 0.6756 1.2364 24584TIP3 H230327 5.135 2.069 1.730 0.7150 -0.8224 -0.3100 24585TIP3 OH230328 10.277 7.355 10.682 -0.2179 -0.2681 0.4655 24585TIP3 H130329 10.290 7.291 10.612 -1.6644 0.7160 -0.7876 24585TIP3 H230330 10.191 7.335 10.718 -0.9379 1.2205 -0.3110 24586TIP3 OH230331 6.240 6.225 3.477 -0.2913 -0.1010 0.0622 24586TIP3 H130332 6.326 6.239 3.516 0.2483 -0.9386 -0.8052 24586TIP3 H230333 6.182 6.213 3.552 0.0387 1.9785 0.7210 24587TIP3 OH230334 2.230 7.873 13.288 0.3321 -0.0840 0.1438 24587TIP3 H130335 2.226 7.883 13.193 -2.2975 2.9319 0.3867 24587TIP3 H230336 2.157 7.814 13.308 -1.0257 1.6171 0.4015 24588TIP3 OH230337 10.072 10.732 8.967 -0.0491 0.0325 -0.0021 24588TIP3 H130338 10.021 10.777 9.034 -1.7662 0.4294 -1.4786 24588TIP3 H230339 10.114 10.802 8.918 -0.8655 -0.0706 -0.8818 24589TIP3 OH230340 10.709 2.614 3.071 -0.5294 -0.0618 -0.2442 24589TIP3 H130341 10.764 2.536 3.060 -0.8992 -0.4549 0.6191 24589TIP3 H230342 10.719 2.638 3.163 -1.6279 -0.0093 -0.1294 24590TIP3 OH230343 3.078 11.341 11.997 0.4815 -0.5136 0.0175 24590TIP3 H130344 3.161 11.303 12.022 -0.0356 -2.1923 -0.6654 24590TIP3 H230345 3.043 11.379 12.077 1.1358 -1.2889 0.6862 24591TIP3 OH230346 5.196 10.630 11.663 0.0650 0.4437 -0.2147 24591TIP3 H130347 5.189 10.656 11.754 0.7254 1.2090 -0.3697 24591TIP3 H230348 5.230 10.540 11.666 -1.9848 -0.3752 0.3172 24592TIP3 OH230349 7.352 1.944 0.387 0.0469 -0.0406 0.8287 24592TIP3 H130350 7.266 1.952 0.345 0.3499 0.1651 0.2234 24592TIP3 H230351 7.340 1.879 0.456 0.0436 -2.0798 -0.9872 24593TIP3 OH230352 9.144 5.777 1.224 -0.1333 -0.3607 0.1548 24593TIP3 H130353 9.142 5.686 1.256 -2.4816 0.0831 1.5027 24593TIP3 H230354 9.109 5.772 1.135 0.5418 -0.8463 -0.0961 24594TIP3 OH230355 4.176 4.693 0.601 0.0592 -0.0089 0.2314 24594TIP3 H130356 4.254 4.748 0.611 -0.1454 0.8856 -2.2304 24594TIP3 H230357 4.201 4.608 0.638 2.2406 0.2365 -0.5200 24595TIP3 OH230358 2.928 3.350 3.242 0.1404 -0.1039 0.2003 24595TIP3 H130359 2.882 3.406 3.179 -0.2997 -0.4432 0.2231 24595TIP3 H230360 2.900 3.261 3.221 -1.1466 -0.1263 1.7932 24596TIP3 OH230361 6.894 4.429 0.627 -0.1286 0.0180 -0.6273 24596TIP3 H130362 6.937 4.360 0.677 0.3751 0.3185 -0.6287 24596TIP3 H230363 6.852 4.384 0.553 -1.9899 -0.5968 0.7428 24597TIP3 OH230364 7.799 0.829 0.469 -0.4416 -0.7006 0.5040 24597TIP3 H130365 7.803 0.889 0.543 0.2061 -1.0504 0.7563 24597TIP3 H230366 7.881 0.843 0.422 -0.1060 -1.6595 0.7799 24598TIP3 OH230367 10.197 7.171 3.082 0.0599 0.3512 0.2620 24598TIP3 H130368 10.224 7.093 3.032 0.2281 1.8764 -2.1774 24598TIP3 H230369 10.143 7.136 3.153 2.5446 -2.2156 1.0958 24599TIP3 OH230370 7.518 3.374 0.763 0.6501 -0.5310 0.0467 24599TIP3 H130371 7.603 3.337 0.787 1.5156 1.6135 0.4913 24599TIP3 H230372 7.502 3.340 0.675 1.5818 -1.6004 0.2616 24600TIP3 OH230373 2.561 3.770 0.311 0.3387 -0.1782 0.0931 24600TIP3 H130374 2.595 3.788 0.223 -0.5935 0.7228 -0.0998 24600TIP3 H230375 2.524 3.682 0.304 1.7876 -0.8198 0.0708 24601TIP3 OH230376 11.480 0.765 1.048 0.6448 0.1118 -0.5624 24601TIP3 H130377 11.538 0.773 0.972 1.0168 2.2551 -0.1426 24601TIP3 H230378 11.398 0.730 1.013 0.4828 1.9223 -2.1848 24602TIP3 OH230379 2.557 7.114 0.407 -0.6160 0.1916 -0.1028 24602TIP3 H130380 2.531 7.188 0.461 -1.9730 0.2080 -0.7274 24602TIP3 H230381 2.495 7.044 0.431 0.6501 -0.7609 0.4961 24603TIP3 OH230382 10.686 7.652 10.213 0.2710 0.4189 -0.3349 24603TIP3 H130383 10.695 7.747 10.208 1.6220 0.2667 -1.1687 24603TIP3 H230384 10.753 7.624 10.275 0.9309 -0.1093 -1.2620 24604TIP3 OH230385 5.707 9.251 8.965 -0.9188 0.1328 -0.0369 24604TIP3 H130386 5.730 9.232 8.874 0.9798 -0.8264 0.6028 24604TIP3 H230387 5.626 9.201 8.979 0.5451 -2.4760 -0.2736 24605TIP3 OH230388 0.870 3.635 12.770 -0.1619 0.8461 0.3317 24605TIP3 H130389 0.824 3.618 12.688 1.4560 -1.2435 -0.2406 24605TIP3 H230390 0.896 3.727 12.763 -1.3932 1.1527 -0.7686 24606TIP3 OH230391 5.703 6.183 2.013 -0.1535 -0.3235 -0.0218 24606TIP3 H130392 5.748 6.265 1.994 0.3358 -0.4179 0.6925 24606TIP3 H230393 5.725 6.164 2.104 -0.2166 -1.2708 -0.1944 24607TIP3 OH230394 5.681 0.816 10.881 0.4726 0.5812 0.4320 24607TIP3 H130395 5.624 0.742 10.860 0.4742 1.4878 -3.4731 24607TIP3 H230396 5.620 0.888 10.900 0.2820 1.0441 -1.7697 24608TIP3 OH230397 8.678 9.229 9.350 -0.0288 0.2206 0.0316 24608TIP3 H130398 8.608 9.291 9.372 -1.2116 -1.1746 0.3721 24608TIP3 H230399 8.715 9.204 9.435 -0.5672 -0.6467 0.0215 24609TIP3 OH230400 11.157 9.138 9.479 -0.1464 0.2971 0.0711 24609TIP3 H130401 11.226 9.171 9.421 -0.1519 -1.3903 -0.9631 24609TIP3 H230402 11.174 9.181 9.563 -1.0869 4.1039 -1.4521 24610TIP3 OH230403 7.642 9.703 2.870 -0.3219 0.3067 0.4554 24610TIP3 H130404 7.567 9.658 2.831 -0.8584 0.5278 1.2228 24610TIP3 H230405 7.608 9.789 2.894 0.5343 0.9086 -0.4245 24611TIP3 OH230406 9.804 0.851 10.973 0.6192 0.2749 -0.2388 24611TIP3 H130407 9.777 0.882 10.887 1.1151 1.6590 0.0719 24611TIP3 H230408 9.887 0.896 10.990 1.0686 -0.8030 0.5117 24612TIP3 OH230409 9.265 2.574 1.962 0.2614 -0.2754 0.0210 24612TIP3 H130410 9.214 2.655 1.956 -0.8205 -0.9618 -0.4953 24612TIP3 H230411 9.281 2.562 2.055 -0.6292 -0.0843 0.2103 24613TIP3 OH230412 8.034 7.368 12.160 -0.3948 -0.6271 -0.6174 24613TIP3 H130413 8.034 7.464 12.160 -0.7545 -0.6265 -0.4614 24613TIP3 H230414 8.053 7.345 12.069 0.0678 -0.4107 -0.5799 24614TIP3 OH230415 8.805 0.265 9.673 -0.3296 0.5524 0.0235 24614TIP3 H130416 8.895 0.244 9.646 -0.7012 -0.8048 -0.2070 24614TIP3 H230417 8.816 0.330 9.742 0.8879 -0.2891 0.6666 24615TIP3 OH230418 10.985 10.487 10.256 0.5301 0.2439 0.3451 24615TIP3 H130419 11.059 10.544 10.237 0.0718 0.6177 -0.3958 24615TIP3 H230420 11.012 10.401 10.224 1.0978 0.1099 1.1649 24616TIP3 OH230421 8.354 2.555 3.073 0.2567 0.5106 0.7727 24616TIP3 H130422 8.445 2.584 3.066 -0.1233 1.4494 -1.0922 24616TIP3 H230423 8.352 2.471 3.025 0.0446 0.7999 0.2598 24617TIP3 OH230424 6.927 10.633 9.594 -0.3084 -0.1215 -0.3212 24617TIP3 H130425 6.955 10.611 9.683 1.2326 -2.1590 -1.2182 24617TIP3 H230426 6.862 10.566 9.573 -0.0548 -0.1699 -0.9752 24618TIP3 OH230427 8.711 1.625 1.018 0.0417 0.3284 0.3076 24618TIP3 H130428 8.694 1.698 1.077 -2.1008 -0.7386 1.0899 24618TIP3 H230429 8.776 1.659 0.956 -0.7215 2.8070 0.7790 24619TIP3 OH230430 4.698 0.146 2.406 -0.4350 -0.3254 -0.4168 24619TIP3 H130431 4.765 0.158 2.474 -0.2566 3.1060 -1.0023 24619TIP3 H230432 4.616 0.137 2.455 0.1010 -2.2113 0.2485 24620TIP3 OH230433 9.138 2.943 9.661 0.0866 0.4202 -0.5769 24620TIP3 H130434 9.195 2.997 9.716 1.1136 -0.5468 -0.6570 24620TIP3 H230435 9.196 2.877 9.624 -1.0669 -0.5039 -0.7985 24621TIP3 OH230436 2.682 5.308 12.140 0.7559 0.2669 0.6150 24621TIP3 H130437 2.725 5.227 12.112 0.5610 0.7273 -1.1500 24621TIP3 H230438 2.628 5.333 12.065 1.0826 2.2154 0.9716 24622TIP3 OH230439 1.492 8.844 1.161 -0.3795 -0.3870 -0.4026 24622TIP3 H130440 1.443 8.813 1.238 -0.7385 -1.5858 -1.0852 24622TIP3 H230441 1.583 8.821 1.180 -0.1263 1.2982 0.6023 24623TIP3 OH230442 3.164 2.950 2.564 -1.0176 0.8645 -0.0974 24623TIP3 H130443 3.234 2.998 2.521 0.4482 -1.2346 -0.1983 24623TIP3 H230444 3.173 2.972 2.657 -0.7404 1.2176 -0.2079 24624TIP3 OH230445 10.414 3.483 11.236 0.1137 -0.2254 -0.0121 24624TIP3 H130446 10.477 3.547 11.204 1.1016 -1.1000 0.1451 24624TIP3 H230447 10.454 3.398 11.217 0.2403 -0.7984 2.5071 24625TIP3 OH230448 7.916 2.969 0.263 -0.1971 -0.9472 -0.1025 24625TIP3 H130449 7.886 2.922 0.341 -0.6754 0.3776 0.5580 24625TIP3 H230450 7.971 3.039 0.298 1.8781 -1.9539 -1.1518 24626TIP3 OH230451 6.759 10.792 9.298 -0.5615 -0.2892 -0.4122 24626TIP3 H130452 6.783 10.715 9.247 -2.1211 -1.7143 0.8581 24626TIP3 H230453 6.740 10.860 9.233 2.0035 -0.5583 -1.5250 24627TIP3 OH230454 3.982 8.364 1.043 -0.2762 0.2399 0.2687 24627TIP3 H130455 4.051 8.305 1.014 1.6474 1.6365 1.8000 24627TIP3 H230456 3.954 8.409 0.963 -1.2598 -2.0770 -0.7988 24628TIP3 OH230457 9.298 0.338 9.922 0.4921 -0.3286 -0.4233 24628TIP3 H130458 9.293 0.319 10.016 0.9712 -0.9278 -0.5077 24628TIP3 H230459 9.360 0.411 9.915 1.5923 -1.2242 -0.3681 24629TIP3 OH230460 6.368 6.817 11.134 -0.5987 0.5799 -0.0247 24629TIP3 H130461 6.428 6.751 11.098 -1.7772 -0.0171 -0.9566 24629TIP3 H230462 6.425 6.878 11.180 1.0400 1.3794 -2.8556 24630TIP3 OH230463 2.031 9.085 13.491 0.2242 -0.2817 0.5188 24630TIP3 H130464 2.086 9.147 13.443 -2.2394 3.0912 1.6844 24630TIP3 H230465 1.951 9.078 13.439 0.3815 -2.5892 0.4578 24631TIP3 OH230466 0.930 11.314 9.980 -0.4302 0.3475 -0.1952 24631TIP3 H130467 0.840 11.301 9.951 -0.6096 0.6435 0.2249 24631TIP3 H230468 0.928 11.394 10.032 -0.5720 -1.2797 2.4931 24632TIP3 OH230469 5.164 2.496 11.201 -0.4419 0.2449 0.1162 24632TIP3 H130470 5.173 2.591 11.197 -0.3751 0.2756 0.7924 24632TIP3 H230471 5.186 2.465 11.113 -1.2456 0.9161 -0.3446 24633TIP3 OH230472 8.386 5.921 4.718 0.3116 0.0777 0.4526 24633TIP3 H130473 8.454 5.942 4.783 2.5856 -0.5797 -1.5451 24633TIP3 H230474 8.365 5.829 4.733 -0.4941 0.4063 1.3709 24634TIP3 OH230475 10.356 10.177 3.015 0.1965 -0.3875 0.6617 24634TIP3 H130476 10.305 10.128 3.080 0.1647 -1.8798 -0.4300 24634TIP3 H230477 10.290 10.213 2.955 0.3349 -1.2986 -0.0600 24635TIP3 OH230478 2.384 10.859 2.005 -0.6153 -0.9142 0.0992 24635TIP3 H130479 2.438 10.870 1.927 -0.9049 3.5261 0.2354 24635TIP3 H230480 2.393 10.767 2.028 1.6682 -1.8226 -3.5440 24636TIP3 OH230481 7.797 1.339 12.154 0.1672 0.0759 -0.1170 24636TIP3 H130482 7.861 1.273 12.178 0.3834 0.1762 -0.4190 24636TIP3 H230483 7.809 1.352 12.060 -0.5075 -0.1311 -0.2375 24637TIP3 OH230484 3.428 11.161 11.516 -0.1848 -0.1214 0.6862 24637TIP3 H130485 3.387 11.095 11.460 0.3336 -0.6505 0.9178 24637TIP3 H230486 3.480 11.214 11.456 1.0966 -1.2437 0.7473 24638TIP3 OH230487 0.144 10.708 9.787 -0.4761 0.4833 0.5904 24638TIP3 H130488 0.125 10.705 9.693 -0.0245 2.3944 0.3943 24638TIP3 H230489 0.240 10.709 9.792 -0.4980 0.9190 1.0229 24639TIP3 OH230490 11.191 6.423 13.255 0.2301 0.6047 -0.0017 24639TIP3 H130491 11.177 6.518 13.246 0.8136 0.6453 -0.5309 24639TIP3 H230492 11.152 6.385 13.176 -1.1015 0.2754 0.7858 24640TIP3 OH230493 1.182 4.268 3.248 -0.3241 -0.1451 0.2176 24640TIP3 H130494 1.209 4.176 3.239 2.0157 0.4564 0.5076 24640TIP3 H230495 1.130 4.285 3.169 1.1167 -1.1124 -1.0034 24641TIP3 OH230496 7.183 4.019 10.451 -0.2894 0.0822 0.7011 24641TIP3 H130497 7.192 4.010 10.356 -1.8831 -0.6973 0.5972 24641TIP3 H230498 7.141 4.104 10.463 -3.1649 -1.1926 0.4417 24642TIP3 OH230499 3.501 8.648 13.130 0.1601 0.7739 0.0466 24642TIP3 H130500 3.412 8.640 13.094 0.0350 3.7239 -0.5006 24642TIP3 H230501 3.506 8.578 13.196 -2.3485 0.1740 -0.2872 24643TIP3 OH230502 8.295 0.372 3.941 0.2515 -0.2877 0.6331 24643TIP3 H130503 8.238 0.354 3.867 -0.1684 -1.2264 1.1614 24643TIP3 H230504 8.301 0.468 3.944 -2.3645 -0.0499 1.3142 24644TIP3 OH230505 0.417 1.389 13.327 -0.0538 -0.4780 0.3468 24644TIP3 H130506 0.462 1.426 13.403 -0.1671 1.1900 -0.3505 24644TIP3 H230507 0.476 1.320 13.296 0.8452 0.0195 0.8964 24645TIP3 OH230508 7.053 6.733 10.557 -0.3859 0.3818 0.1144 24645TIP3 H130509 7.062 6.823 10.526 1.3220 0.0355 -0.5370 24645TIP3 H230510 7.035 6.683 10.478 -0.8583 0.0908 0.4052 24646TIP3 OH230511 4.187 9.933 1.198 0.0144 -0.1944 -0.1374 24646TIP3 H130512 4.097 9.899 1.201 0.2572 -0.8489 -0.0974 24646TIP3 H230513 4.177 10.028 1.205 -0.6563 -0.2862 0.2372 24647TIP3 OH230514 3.047 9.576 9.266 0.3151 -0.6433 -0.1895 24647TIP3 H130515 3.069 9.628 9.343 1.7236 -0.1696 -0.8680 24647TIP3 H230516 3.003 9.498 9.300 -0.4568 0.2641 0.9553 24648TIP3 OH230517 5.384 2.194 11.398 0.4362 0.0034 -0.0288 24648TIP3 H130518 5.360 2.103 11.378 -1.9864 0.8042 -1.2072 24648TIP3 H230519 5.436 2.222 11.322 -2.7657 0.8998 -2.0780 24649TIP3 OH230520 10.794 9.149 4.365 0.4171 0.1099 0.1653 24649TIP3 H130521 10.809 9.216 4.432 -0.9037 1.0285 -0.4125 24649TIP3 H230522 10.749 9.079 4.412 1.2257 -0.1199 0.6328 24650TIP3 OH230523 11.545 8.632 12.871 -0.2166 -0.0942 -0.5084 24650TIP3 H130524 11.613 8.699 12.871 -0.2117 -0.0583 0.9212 24650TIP3 H230525 11.465 8.680 12.848 -0.0136 0.1737 -0.6670 24651TIP3 OH230526 0.348 3.196 3.712 0.3604 -0.2334 -0.4933 24651TIP3 H130527 0.438 3.172 3.734 0.0696 -1.9248 -1.0242 24651TIP3 H230528 0.342 3.183 3.617 -0.4981 -0.3464 -0.4317 24652TIP3 OH230529 6.406 1.951 0.140 -0.4533 -0.2000 0.0009 24652TIP3 H130530 6.399 2.034 0.094 1.5398 1.3335 2.1917 24652TIP3 H230531 6.475 1.903 0.094 -0.1776 0.2602 -0.0698 24653TIP3 OH230532 6.328 5.172 3.872 -0.4427 0.0043 -0.5032 24653TIP3 H130533 6.311 5.099 3.812 -0.0390 0.0744 -0.6998 24653TIP3 H230534 6.422 5.169 3.887 -0.3183 0.9197 -1.0563 24654TIP3 OH230535 0.905 9.570 9.031 0.9768 0.4028 -0.2047 24654TIP3 H130536 0.908 9.475 9.023 0.3345 0.4428 -1.1569 24654TIP3 H230537 0.980 9.601 8.981 1.2029 0.3999 0.1304 24655TIP3 OH230538 5.859 0.686 12.603 0.2032 0.0816 0.2330 24655TIP3 H130539 5.915 0.710 12.676 -0.0140 0.9731 0.1078 24655TIP3 H230540 5.821 0.602 12.629 1.0174 -0.1736 0.6326 24656TIP3 OH230541 6.628 2.380 13.016 -0.0362 -0.4242 -0.2246 24656TIP3 H130542 6.561 2.311 13.014 -0.3419 -0.1237 -1.7040 24656TIP3 H230543 6.586 2.453 13.062 -0.9100 -0.0983 -1.4815 24657TIP3 OH230544 0.612 5.878 13.474 -0.3214 -0.7288 0.0450 24657TIP3 H130545 0.685 5.905 13.417 -0.0397 2.3090 1.6021 24657TIP3 H230546 0.534 5.912 13.431 -0.2610 0.2159 0.6355 24658TIP3 OH230547 0.760 5.802 0.506 0.2855 -0.1551 -0.4855 24658TIP3 H130548 0.785 5.889 0.476 1.0973 0.2160 1.1529 24658TIP3 H230549 0.806 5.742 0.447 1.8312 0.5425 -0.0410 24659TIP3 OH230550 4.446 10.830 1.581 -0.0712 -0.0188 0.0495 24659TIP3 H130551 4.402 10.745 1.586 -1.2947 0.5393 -0.7387 24659TIP3 H230552 4.538 10.808 1.564 -0.4708 -1.1934 -0.7493 24660TIP3 OH230553 9.088 11.116 4.442 0.7155 -0.2128 -0.3107 24660TIP3 H130554 9.067 11.207 4.461 1.5934 0.1654 -1.0709 24660TIP3 H230555 9.176 11.103 4.478 1.4364 -0.1485 -1.9518 24661TIP3 OH230556 7.739 5.432 2.076 -0.3698 0.5347 0.3957 24661TIP3 H130557 7.743 5.390 2.162 -0.6388 -1.4415 -0.4851 24661TIP3 H230558 7.699 5.365 2.019 0.6248 1.4343 -1.4472 24662TIP3 OH230559 9.280 11.039 3.244 0.0362 0.2576 -0.3341 24662TIP3 H130560 9.313 11.015 3.157 -1.7370 0.9961 -1.2569 24662TIP3 H230561 9.204 10.984 3.257 -0.2629 0.8166 0.3517 24663TIP3 OH230562 8.187 7.441 8.836 -0.1491 0.2829 -0.1369 24663TIP3 H130563 8.269 7.473 8.874 -0.6117 2.2063 -0.6421 24663TIP3 H230564 8.204 7.440 8.741 0.0809 -1.7804 -0.1228 24664TIP3 OH230565 2.826 8.422 12.935 -0.0231 -0.3560 0.2442 24664TIP3 H130566 2.921 8.426 12.924 -0.0689 1.1555 0.2499 24664TIP3 H230567 2.800 8.511 12.956 -1.7055 -0.2508 -1.8708 24665TIP3 OH230568 6.552 7.961 9.840 -0.4241 -0.6487 -0.0905 24665TIP3 H130569 6.569 8.055 9.844 -0.3070 -0.5322 -2.0881 24665TIP3 H230570 6.632 7.921 9.873 0.2740 -0.0360 -0.9658 24666TIP3 OH230571 6.158 2.107 13.141 -0.6289 0.0057 -0.3335 24666TIP3 H130572 6.105 2.090 13.063 1.2084 -1.1788 -1.4178 24666TIP3 H230573 6.097 2.096 13.214 -1.4654 -3.8971 -1.3426 24667TIP3 OH230574 6.229 5.187 2.396 0.4012 0.1104 -0.0957 24667TIP3 H130575 6.227 5.092 2.405 -1.7689 0.2876 2.1410 24667TIP3 H230576 6.182 5.205 2.314 0.3437 -0.7096 -0.2470 24668TIP3 OH230577 8.364 10.119 1.805 0.0984 0.4478 0.9559 24668TIP3 H130578 8.326 10.136 1.891 -0.4341 -2.4662 1.3822 24668TIP3 H230579 8.307 10.053 1.766 1.3598 0.3800 -0.9030 24669TIP3 OH230580 6.508 5.534 3.325 0.2600 0.2119 0.4262 24669TIP3 H130581 6.445 5.555 3.394 0.9962 -0.6899 1.4174 24669TIP3 H230582 6.454 5.516 3.248 -0.7783 -1.1254 1.4039 24670TIP3 OH230583 4.224 4.599 1.693 0.0130 -0.2767 -0.1224 24670TIP3 H130584 4.150 4.631 1.744 -0.3098 -2.2875 0.7874 24670TIP3 H230585 4.301 4.635 1.737 -0.3533 1.8501 -1.0942 24671TIP3 OH230586 5.697 0.429 3.262 -0.3581 0.7760 0.1036 24671TIP3 H130587 5.755 0.500 3.234 -0.9723 1.1566 -0.2126 24671TIP3 H230588 5.757 0.359 3.288 0.2855 1.7270 1.2912 24672TIP3 OH230589 10.079 3.076 0.399 0.2628 -0.4868 0.7955 24672TIP3 H130590 10.136 3.111 0.466 2.5158 0.0099 -1.2441 24672TIP3 H230591 10.116 3.107 0.316 -0.5705 -3.4879 -0.8690 24673TIP3 OH230592 10.469 1.417 3.112 0.2152 -0.1421 -0.1742 24673TIP3 H130593 10.496 1.505 3.087 -1.5364 -0.1866 -2.4743 24673TIP3 H230594 10.446 1.425 3.205 3.2623 0.9578 0.5953 24674TIP3 OH230595 9.509 6.892 13.465 -0.3737 -0.0981 0.0692 24674TIP3 H130596 9.419 6.913 13.440 -0.8276 -2.3776 -0.4928 24674TIP3 H230597 9.525 6.807 13.424 1.8986 0.0566 0.5366 24675TIP3 OH230598 2.584 9.393 10.241 1.0282 -0.0429 -0.0768 24675TIP3 H130599 2.547 9.371 10.156 1.1051 -1.0565 0.1412 24675TIP3 H230600 2.673 9.358 10.239 1.3775 0.8138 0.0565 24676TIP3 OH230601 1.005 0.270 4.891 0.0808 -0.0338 -0.3694 24676TIP3 H130602 1.016 0.299 4.981 2.3531 -2.0851 0.1018 24676TIP3 H230603 0.955 0.340 4.849 -0.6214 1.1956 2.3210 24677TIP3 OH230604 8.656 8.119 2.955 0.4490 -0.1078 -0.1649 24677TIP3 H130605 8.713 8.163 3.018 1.6549 -1.7051 -0.0832 24677TIP3 H230606 8.704 8.124 2.872 0.7724 -1.4978 -0.0882 24678TIP3 OH230607 1.080 4.477 13.356 0.0305 -0.0810 0.2873 24678TIP3 H130608 1.084 4.432 13.441 -2.4282 -0.4641 0.2571 24678TIP3 H230609 1.045 4.412 13.296 0.3408 0.6449 -0.7072 24679TIP3 OH230610 5.486 5.378 0.268 0.3878 0.0889 0.2124 24679TIP3 H130611 5.579 5.389 0.289 0.8872 -0.4029 -1.5083 24679TIP3 H230612 5.459 5.301 0.318 1.2903 -0.5514 -0.2459 24680TIP3 OH230613 11.036 3.615 0.792 -0.5154 0.2530 0.1899 24680TIP3 H130614 10.961 3.606 0.733 0.6175 -0.0444 -1.2700 24680TIP3 H230615 11.043 3.529 0.833 -0.4465 -0.0088 -0.3525 24681TIP3 OH230616 8.049 9.343 2.724 0.1618 0.6317 -0.0892 24681TIP3 H130617 8.089 9.379 2.804 0.7652 -1.8138 0.8251 24681TIP3 H230618 8.013 9.259 2.752 0.5141 -0.3643 -2.4342 24682TIP3 OH230619 7.994 2.423 1.731 0.3905 -0.0469 -0.3732 24682TIP3 H130620 7.986 2.354 1.798 0.3789 0.0073 -0.3186 24682TIP3 H230621 7.955 2.384 1.653 -0.2418 0.1403 -0.1612 24683TIP3 OH230622 5.999 1.856 10.388 0.2438 0.2156 -0.1510 24683TIP3 H130623 5.962 1.944 10.388 -2.1275 -0.7140 -0.8201 24683TIP3 H230624 5.996 1.828 10.480 -2.1085 -0.3247 -0.3330 24684TIP3 OH230625 6.589 1.826 1.635 -0.1113 0.2196 -0.3509 24684TIP3 H130626 6.657 1.858 1.695 -0.2263 2.2509 -1.2475 24684TIP3 H230627 6.508 1.832 1.685 -0.1916 1.8104 -0.6125 24685TIP3 OH230628 8.313 3.393 0.538 -0.3757 -0.4397 -0.1949 24685TIP3 H130629 8.218 3.402 0.540 -0.4466 -1.1517 1.0605 24685TIP3 H230630 8.331 3.346 0.457 -1.3531 -2.4821 0.6901 24686TIP3 OH230631 9.989 1.571 0.998 -0.2140 -0.2991 0.6045 24686TIP3 H130632 9.914 1.591 1.053 -0.0969 -0.1866 0.7233 24686TIP3 H230633 9.985 1.635 0.927 0.5763 0.6257 1.3790 24687TIP3 OH230634 9.203 2.279 4.639 0.4966 0.0976 0.1854 24687TIP3 H130635 9.210 2.350 4.702 1.0399 -2.2450 2.9792 24687TIP3 H230636 9.257 2.209 4.675 -1.6915 -2.5420 -1.2301 24688TIP3 OH230637 0.338 2.926 1.168 -0.1931 -0.0718 0.4468 24688TIP3 H130638 0.279 2.981 1.220 -0.4718 -0.9945 1.1342 24688TIP3 H230639 0.317 2.948 1.077 0.6248 1.8963 0.7023 24689TIP3 OH230640 5.831 1.961 13.065 -0.6483 -0.4042 0.0458 24689TIP3 H130641 5.778 1.888 13.033 -1.2942 -0.0074 0.2014 24689TIP3 H230642 5.868 2.000 12.986 -0.5952 -0.6806 -0.0652 24690TIP3 OH230643 6.075 10.540 9.965 -0.1022 -0.2992 0.1867 24690TIP3 H130644 6.160 10.532 10.009 -0.3900 -0.0261 0.8029 24690TIP3 H230645 6.058 10.452 9.931 -0.0996 -0.6515 1.0492 24691TIP3 OH230646 6.007 11.205 3.137 0.5472 0.3550 -0.2375 24691TIP3 H130647 6.050 11.279 3.095 0.9294 -0.5654 -1.5482 24691TIP3 H230648 5.946 11.172 3.071 2.3035 -2.1097 -0.7553 24692TIP3 OH230649 0.017 2.444 11.573 0.2199 0.2749 -0.2400 24692TIP3 H130650 0.081 2.437 11.644 0.4809 -0.1450 -0.5096 24692TIP3 H230651 -0.031 2.524 11.591 -0.2415 -0.2320 0.8564 24693TIP3 OH230652 11.527 5.897 3.752 0.0506 -0.0298 0.0419 24693TIP3 H130653 11.442 5.935 3.728 -1.4175 -3.8821 -1.8892 24693TIP3 H230654 11.591 5.956 3.714 -1.8088 2.1864 0.1432 24694TIP3 OH230655 2.462 0.521 2.771 0.2449 -0.6502 0.1991 24694TIP3 H130656 2.372 0.496 2.750 -0.4165 1.7973 -0.2277 24694TIP3 H230657 2.467 0.516 2.866 -0.4232 -0.5897 0.2429 24695TIP3 OH230658 8.090 6.155 10.189 0.2901 -0.1634 0.2363 24695TIP3 H130659 8.110 6.062 10.182 -0.8553 -0.4734 0.8245 24695TIP3 H230660 8.002 6.163 10.152 0.5958 0.7879 -0.3313 24696TIP3 OH230661 3.821 2.596 0.191 0.2295 0.1606 -0.3034 24696TIP3 H130662 3.906 2.589 0.233 -0.2816 0.7512 0.8678 24696TIP3 H230663 3.762 2.546 0.248 -0.0269 -1.2397 -1.7143 24697TIP3 OH230664 3.391 9.901 11.108 0.1040 -0.6499 -0.0475 24697TIP3 H130665 3.295 9.893 11.107 0.0881 -0.4520 -0.1278 24697TIP3 H230666 3.407 9.995 11.120 0.2902 -0.6046 -0.6421 24698TIP3 OH230667 2.025 9.889 1.995 -0.3553 -0.0808 0.1118 24698TIP3 H130668 1.999 9.798 1.985 0.4870 -0.2397 -0.6447 24698TIP3 H230669 2.063 9.914 1.911 -0.9932 1.1154 0.1454 24699TIP3 OH230670 1.256 7.072 12.503 0.4029 0.1894 -0.0221 24699TIP3 H130671 1.251 7.151 12.557 2.4651 0.4646 -0.1649 24699TIP3 H230672 1.325 7.091 12.439 -0.3245 -1.0451 -1.2426 24700TIP3 OH230673 8.647 1.318 3.493 0.0672 -0.0303 0.0429 24700TIP3 H130674 8.691 1.403 3.493 -1.0294 0.7625 4.5819 24700TIP3 H230675 8.558 1.337 3.462 0.3855 0.0256 -0.8690 24701TIP3 OH230676 0.982 0.091 11.701 0.7593 0.1226 -0.1067 24701TIP3 H130677 0.968 0.041 11.782 -4.6826 0.7670 -0.2820 24701TIP3 H230678 1.002 0.179 11.731 0.3810 0.0166 0.4826 24702TIP3 OH230679 0.705 8.827 10.311 0.3212 0.1260 -0.3561 24702TIP3 H130680 0.676 8.736 10.319 -0.9361 0.4410 -1.0969 24702TIP3 H230681 0.741 8.848 10.397 -0.0900 -0.8205 0.0662 24703TIP3 OH230682 7.958 11.418 10.474 0.2217 -0.1022 -0.2577 24703TIP3 H130683 7.940 11.497 10.524 -2.4446 0.4326 -1.8332 24703TIP3 H230684 7.957 11.348 10.539 1.8128 1.0219 1.0495 24704TIP3 OH230685 10.489 8.111 12.256 -0.2499 -0.2127 -0.2093 24704TIP3 H130686 10.441 8.067 12.326 1.1560 1.1114 1.7133 24704TIP3 H230687 10.580 8.083 12.268 -0.0899 -0.6500 -2.1145 24705TIP3 OH230688 11.449 5.337 9.352 -0.0457 0.2390 -0.3649 24705TIP3 H130689 11.486 5.250 9.367 -0.7144 -0.5982 -3.0505 24705TIP3 H230690 11.520 5.387 9.312 -0.1202 0.4197 -0.2713 24706TIP3 OH230691 8.182 9.683 12.578 0.1905 -0.5432 -0.1642 24706TIP3 H130692 8.271 9.649 12.584 0.3661 -0.1316 -0.3705 24706TIP3 H230693 8.185 9.745 12.504 0.1604 0.7259 0.8648 24707TIP3 OH230694 3.359 3.106 3.965 0.2963 -0.0817 -0.3156 24707TIP3 H130695 3.328 3.180 4.017 0.4072 0.2412 -0.7061 24707TIP3 H230696 3.351 3.030 4.023 -1.2416 -0.0134 -0.4007 24708TIP3 OH230697 1.699 6.365 13.024 -0.2251 -0.7054 0.3921 24708TIP3 H130698 1.679 6.279 12.987 -1.0254 0.1160 -1.1699 24708TIP3 H230699 1.690 6.426 12.951 0.7189 0.6739 1.3746 24709TIP3 OH230700 4.584 1.087 2.347 0.0346 0.4818 0.7134 24709TIP3 H130701 4.539 1.086 2.262 0.9992 -1.7304 0.1818 24709TIP3 H230702 4.590 1.180 2.368 0.5410 1.1842 -2.0656 24710TIP3 OH230703 9.282 3.324 11.057 -0.0056 -0.1897 0.3252 24710TIP3 H130704 9.320 3.318 10.969 -2.0481 0.4734 -0.6623 24710TIP3 H230705 9.291 3.236 11.093 3.2418 0.1263 0.5616 24711TIP3 OH230706 1.880 9.368 1.210 0.4475 0.0043 -0.1593 24711TIP3 H130707 1.794 9.355 1.169 -0.2845 1.6816 0.7349 24711TIP3 H230708 1.918 9.280 1.215 -0.6048 -0.5931 -1.8584 24712TIP3 OH230709 5.432 7.183 1.358 0.3124 -0.6238 -0.0276 24712TIP3 H130710 5.398 7.270 1.379 1.0732 -0.1974 -0.5284 24712TIP3 H230711 5.461 7.190 1.267 -0.8170 -1.7727 -0.5129 24713TIP3 OH230712 4.755 10.453 12.540 -0.2623 -0.2394 -0.3286 24713TIP3 H130713 4.805 10.497 12.608 1.8539 -1.2984 -1.1136 24713TIP3 H230714 4.801 10.370 12.525 -2.1826 -1.2354 -1.2207 24714TIP3 OH230715 8.320 6.321 10.887 0.1759 0.0808 -0.6732 24714TIP3 H130716 8.346 6.325 10.796 1.4439 0.4905 -0.3073 24714TIP3 H230717 8.262 6.244 10.892 1.2435 -0.8078 -1.5269 24715TIP3 OH230718 3.083 11.292 10.559 0.1266 0.0962 0.0209 24715TIP3 H130719 3.056 11.283 10.650 -0.8970 0.5663 -0.2198 24715TIP3 H230720 3.012 11.341 10.517 0.9427 0.5745 -0.8589 24716TIP3 OH230721 4.954 3.621 10.802 -0.0551 -0.1884 0.4656 24716TIP3 H130722 5.044 3.634 10.829 0.4160 -4.0534 1.2891 24716TIP3 H230723 4.903 3.628 10.882 0.0106 -1.4143 0.6352 24717TIP3 OH230724 10.377 7.300 4.144 0.0864 0.1114 -0.3134 24717TIP3 H130725 10.328 7.276 4.223 0.6597 -0.1534 -0.0288 24717TIP3 H230726 10.369 7.395 4.138 0.7571 0.2299 0.5540 24718TIP3 OH230727 7.884 7.016 12.053 0.2485 -0.4405 0.1363 24718TIP3 H130728 7.818 6.983 11.992 0.8437 0.1756 -0.8579 24718TIP3 H230729 7.841 7.090 12.095 0.6635 0.6682 -1.3233 24719TIP3 OH230730 6.067 9.944 1.055 0.1597 0.9881 -0.5640 24719TIP3 H130731 6.109 9.932 0.969 -0.1362 -0.7281 -0.5188 24719TIP3 H230732 5.976 9.917 1.041 -0.4428 2.6830 -0.1661 24720TIP3 OH230733 3.968 2.194 3.161 -0.0634 0.4500 0.4464 24720TIP3 H130734 3.972 2.192 3.066 1.0266 0.4172 0.4811 24720TIP3 H230735 3.881 2.162 3.182 -0.1076 -0.1010 -0.5183 24721TIP3 OH230736 6.605 1.773 9.957 -0.7442 -0.6655 -0.1724 24721TIP3 H130737 6.600 1.754 9.863 -0.5780 -0.5249 -0.2097 24721TIP3 H230738 6.626 1.866 9.961 3.3001 -1.3823 -0.0711 24722TIP3 OH230739 3.113 3.358 13.371 -0.1573 0.4656 0.2767 24722TIP3 H130740 3.086 3.346 13.280 0.5458 0.3546 0.0778 24722TIP3 H230741 3.049 3.307 13.422 -0.6419 0.6535 -0.1416 24723TIP3 OH230742 11.154 3.404 1.043 -0.3774 0.0203 -0.1253 24723TIP3 H130743 11.151 3.414 1.138 -1.2026 0.3958 -0.1853 24723TIP3 H230744 11.063 3.408 1.015 -0.1431 -0.0928 -0.9390 24724TIP3 OH230745 9.570 10.591 9.099 0.2057 -0.5747 0.0549 24724TIP3 H130746 9.590 10.644 9.176 -1.0323 1.1683 -0.7415 24724TIP3 H230747 9.649 10.541 9.083 1.7798 1.6494 0.3946 24725TIP3 OH230748 0.961 1.690 0.380 0.1391 -0.2145 -0.3423 24725TIP3 H130749 0.891 1.676 0.315 1.0360 -0.7579 -1.2136 24725TIP3 H230750 0.948 1.620 0.444 0.4876 -0.9614 -1.0594 24726TIP3 OH230751 10.156 5.853 13.095 -0.0182 0.3352 0.0103 24726TIP3 H130752 10.072 5.830 13.055 -0.8128 -0.1383 1.8397 24726TIP3 H230753 10.181 5.936 13.052 -1.7913 0.8843 -0.0524 24727TIP3 OH230754 6.098 6.960 0.999 -0.2400 0.2029 -0.1313 24727TIP3 H130755 6.122 7.052 0.998 1.7821 -0.2067 1.9520 24727TIP3 H230756 6.016 6.956 1.047 0.3683 0.8357 1.0146 24728TIP3 OH230757 0.888 1.965 4.208 0.4436 0.4350 -0.2062 24728TIP3 H130758 0.815 1.960 4.147 2.6161 -1.8112 -2.9057 24728TIP3 H230759 0.939 2.041 4.177 1.8544 -1.0452 -1.7778 24729TIP3 OH230760 4.854 8.044 2.638 0.3260 -0.3249 0.0805 24729TIP3 H130761 4.911 8.112 2.673 3.4785 -2.1618 -1.1553 24729TIP3 H230762 4.831 7.991 2.714 -1.7571 1.6363 0.9709 24730TIP3 OH230763 7.588 1.919 2.104 0.0242 -0.2013 -0.1793 24730TIP3 H130764 7.584 1.861 2.180 0.7776 -1.0085 -0.7410 24730TIP3 H230765 7.594 1.860 2.029 -1.2719 0.5633 -0.9316 24731TIP3 OH230766 5.182 0.846 4.029 0.0530 0.3328 0.3701 24731TIP3 H130767 5.231 0.904 4.089 1.6694 -2.4614 1.9462 24731TIP3 H230768 5.250 0.803 3.977 -0.9560 -1.1493 0.2287 24732TIP3 OH230769 1.536 1.874 0.378 0.3834 -0.0289 0.4112 24732TIP3 H130770 1.629 1.895 0.369 0.3173 0.2114 0.2765 24732TIP3 H230771 1.530 1.781 0.357 0.7558 -0.3129 1.5205 24733TIP3 OH230772 6.733 2.478 13.329 -0.2193 0.1971 -0.6000 24733TIP3 H130773 6.766 2.504 13.243 -0.4438 0.3377 -0.6462 24733TIP3 H230774 6.799 2.417 13.363 0.7643 1.4769 -0.1269 24734TIP3 OH230775 10.362 1.978 3.213 -0.0876 0.4133 0.3436 24734TIP3 H130776 10.285 2.003 3.162 -0.0262 -1.8724 -1.0206 24734TIP3 H230777 10.435 1.986 3.151 0.3371 -0.2143 0.7491 24735TIP3 OH230778 6.759 6.342 10.681 -0.0913 0.1788 -0.0374 24735TIP3 H130779 6.691 6.396 10.720 0.4925 1.3155 -0.5602 24735TIP3 H230780 6.741 6.344 10.587 -0.2008 -0.7506 -0.0533 24736TIP3 OH230781 8.279 7.207 1.386 -0.2609 -0.1289 -0.3673 24736TIP3 H130782 8.266 7.116 1.415 0.5673 -0.2014 -0.2014 24736TIP3 H230783 8.198 7.251 1.411 0.5431 -0.0869 2.5068 24737TIP3 OH230784 4.712 9.693 11.415 -0.2741 -0.0825 -0.2246 24737TIP3 H130785 4.763 9.614 11.400 1.5513 1.1249 -0.6433 24737TIP3 H230786 4.750 9.731 11.495 -3.4450 -1.3610 2.1303 24738TIP3 OH230787 11.037 6.163 1.090 -0.2954 -0.1190 0.6142 24738TIP3 H130788 11.085 6.240 1.121 0.2712 -0.5544 0.8318 24738TIP3 H230789 11.023 6.111 1.169 -2.5700 0.7456 0.8566 24739TIP3 OH230790 1.035 0.262 4.459 0.0420 -0.2960 0.0390 24739TIP3 H130791 1.059 0.250 4.368 1.1083 -1.2387 0.4229 24739TIP3 H230792 0.993 0.349 4.462 -1.2653 -0.8334 -1.5516 24740TIP3 OH230793 0.665 5.369 11.069 0.5248 -0.3146 -0.0274 24740TIP3 H130794 0.734 5.371 11.136 1.2155 3.4817 -0.6460 24740TIP3 H230795 0.709 5.395 10.988 -1.0684 -0.8457 -1.1191 24741TIP3 OH230796 7.231 4.208 3.250 -0.2893 -0.1073 0.3184 24741TIP3 H130797 7.284 4.263 3.308 2.0330 -1.5774 -0.2610 24741TIP3 H230798 7.268 4.120 3.260 -1.5433 -0.8868 -1.4140 24742TIP3 OH230799 8.557 6.251 10.351 -0.5467 -0.2287 -0.4353 24742TIP3 H130800 8.609 6.291 10.421 0.0378 -0.7572 -0.5590 24742TIP3 H230801 8.466 6.270 10.375 -0.3115 0.5290 -0.1083 24743TIP3 OH230802 9.757 3.369 11.342 -0.3841 0.0990 0.3292 24743TIP3 H130803 9.700 3.399 11.271 0.4536 0.8665 -0.0398 24743TIP3 H230804 9.700 3.315 11.397 -1.5279 1.0158 0.0988 24744TIP3 OH230805 0.979 0.299 11.371 -0.4586 0.2457 0.3047 24744TIP3 H130806 0.977 0.348 11.453 -3.0467 0.8545 -0.0660 24744TIP3 H230807 0.912 0.339 11.316 1.2492 -0.0845 -2.2090 24745TIP3 OH230808 8.682 4.219 11.347 -0.0872 -0.0953 0.3420 24745TIP3 H130809 8.601 4.250 11.305 0.2798 -0.4264 -0.6512 24745TIP3 H230810 8.652 4.165 11.420 -0.7374 1.7665 1.5000 24746TIP3 OH230811 0.718 11.180 11.715 0.3384 0.5224 0.3605 24746TIP3 H130812 0.759 11.109 11.666 2.1936 0.8821 1.2897 24746TIP3 H230813 0.644 11.138 11.760 0.7637 -0.5870 0.0657 24747TIP3 OH230814 1.801 8.870 0.746 -0.0745 0.1711 0.7943 24747TIP3 H130815 1.754 8.787 0.733 -0.1448 0.2849 0.3019 24747TIP3 H230816 1.731 8.934 0.760 -0.2289 0.6790 -1.7064 24748TIP3 OH230817 3.083 10.700 10.660 0.2969 -0.0161 0.0525 24748TIP3 H130818 3.154 10.672 10.603 0.3144 1.3016 -0.6267 24748TIP3 H230819 3.004 10.688 10.608 0.1192 -0.5414 0.4385 24749TIP3 OH230820 1.937 10.008 12.176 0.2639 0.6926 0.3606 24749TIP3 H130821 1.850 10.047 12.169 -1.2201 -2.1865 1.2940 24749TIP3 H230822 1.964 10.026 12.266 0.7766 1.7639 0.0105 24750TIP3 OH230823 7.447 9.220 2.157 0.4644 -0.4854 0.4539 24750TIP3 H130824 7.376 9.157 2.145 -0.6718 0.5032 1.6563 24750TIP3 H230825 7.432 9.256 2.245 2.6258 -0.4504 0.8592 24751TIP3 OH230826 4.473 9.045 12.381 -0.6057 0.3622 -0.0703 24751TIP3 H130827 4.414 8.988 12.429 -0.1881 -2.7119 -2.8558 24751TIP3 H230828 4.425 9.068 12.301 0.6304 0.7719 -0.7274 24752TIP3 OH230829 11.446 10.220 8.150 0.6795 0.6604 0.7362 24752TIP3 H130830 11.393 10.268 8.214 -0.1785 1.0375 -0.2176 24752TIP3 H230831 11.401 10.136 8.140 0.0827 1.0688 -0.2447 24753TIP3 OH230832 6.444 7.137 8.528 0.2794 0.8148 -0.2448 24753TIP3 H130833 6.431 7.101 8.616 -0.0521 0.6340 -0.3637 24753TIP3 H230834 6.507 7.079 8.487 -0.1156 0.4732 -0.3730 24754TIP3 OH230835 8.017 10.695 0.617 -0.2701 0.1230 0.2516 24754TIP3 H130836 8.004 10.618 0.561 -1.5763 0.8371 -0.4636 24754TIP3 H230837 7.966 10.676 0.696 0.4753 -0.2925 0.6489 24755TIP3 OH230838 5.888 0.207 1.304 0.4901 -0.0459 0.2591 24755TIP3 H130839 5.860 0.177 1.218 0.1497 -0.3383 0.4652 24755TIP3 H230840 5.853 0.295 1.312 0.1908 -0.1626 0.2494 24756TIP3 OH230841 11.127 8.538 4.849 -0.8639 0.4413 -0.2069 24756TIP3 H130842 11.215 8.537 4.885 -1.2106 0.3108 0.6486 24756TIP3 H230843 11.121 8.459 4.796 -0.7093 0.0674 0.3335 24757TIP3 OH230844 8.875 8.273 3.678 -0.1779 -0.2954 -0.4251 24757TIP3 H130845 8.813 8.325 3.730 -0.2194 1.4073 -2.0733 24757TIP3 H230846 8.842 8.183 3.684 0.5791 -0.4901 3.5585 24758TIP3 OH230847 1.759 5.548 0.359 0.0069 -0.5865 -0.4228 24758TIP3 H130848 1.790 5.523 0.446 -0.1679 0.6253 0.0018 24758TIP3 H230849 1.668 5.575 0.373 0.1056 0.0263 -0.8994 24759TIP3 OH230850 10.069 2.562 13.095 -0.1013 0.0441 0.6207 24759TIP3 H130851 9.980 2.583 13.123 -1.0705 -1.8061 -0.8096 24759TIP3 H230852 10.098 2.640 13.046 -1.7994 -0.1132 -0.7315 24760TIP3 OH230853 7.643 5.221 0.072 -0.3208 0.5610 -0.2088 24760TIP3 H130854 7.685 5.184 -0.005 0.5683 1.4739 -0.1720 24760TIP3 H230855 7.580 5.154 0.099 1.1521 -0.8884 -0.2187 24761TIP3 OH230856 5.875 10.093 2.255 0.4147 0.2136 0.3862 24761TIP3 H130857 5.901 10.146 2.179 -1.6186 0.9230 0.1392 24761TIP3 H230858 5.810 10.032 2.220 -2.2212 1.9762 1.8579 24762TIP3 OH230859 10.190 10.362 11.628 0.4006 0.1151 0.0524 24762TIP3 H130860 10.240 10.398 11.555 1.4114 -0.6016 0.3591 24762TIP3 H230861 10.139 10.435 11.661 1.4213 0.9335 -0.1367 24763TIP3 OH230862 0.169 2.596 11.231 -0.3577 -0.4501 -0.0997 24763TIP3 H130863 0.130 2.512 11.255 0.8244 -1.0539 -0.2121 24763TIP3 H230864 0.182 2.590 11.136 -0.9633 0.1737 -0.2318 24764TIP3 OH230865 2.496 1.665 10.045 0.2574 -0.7349 -0.2285 24764TIP3 H130866 2.401 1.680 10.056 0.4888 0.4351 0.4115 24764TIP3 H230867 2.502 1.594 9.981 -1.0616 -1.1449 0.0626 24765TIP3 OH230868 3.151 9.677 3.303 0.1666 0.0778 -0.0955 24765TIP3 H130869 3.141 9.659 3.209 0.6805 0.5467 -0.2417 24765TIP3 H230870 3.225 9.738 3.308 1.0063 -0.9634 0.7144 24766TIP3 OH230871 8.519 2.254 11.364 -0.4560 0.5272 0.2492 24766TIP3 H130872 8.454 2.270 11.295 -0.8244 -1.3494 0.0926 24766TIP3 H230873 8.602 2.248 11.318 -0.5639 0.2852 0.0772 24767TIP3 OH230874 3.682 2.472 12.039 0.6585 -0.4839 -0.3054 24767TIP3 H130875 3.683 2.466 12.135 0.8419 -1.0301 -0.3345 24767TIP3 H230876 3.628 2.398 12.011 -0.3654 0.3557 -0.5872 24768TIP3 OH230877 11.161 1.214 1.553 -0.3976 -0.3136 0.6577 24768TIP3 H130878 11.113 1.146 1.506 -0.4378 0.7678 -0.9495 24768TIP3 H230879 11.183 1.174 1.637 -5.0750 -0.5151 2.0612 24769TIP3 OH230880 3.713 5.692 2.625 -0.4413 -0.3734 0.5211 24769TIP3 H130881 3.775 5.704 2.697 2.1489 -0.1522 -1.6018 24769TIP3 H230882 3.764 5.649 2.556 -3.4744 -3.0037 -0.3195 24770TIP3 OH230883 6.873 6.028 8.619 0.0684 -0.2909 -0.4642 24770TIP3 H130884 6.947 6.088 8.624 0.5714 -0.9760 1.4449 24770TIP3 H230885 6.897 5.965 8.552 2.2972 -1.7662 1.5365 24771TIP3 OH230886 9.244 6.853 11.964 0.1982 0.1299 -0.2577 24771TIP3 H130887 9.154 6.829 11.985 0.1352 0.4733 -0.1257 24771TIP3 H230888 9.281 6.884 12.047 0.0805 1.0785 -0.5469 24772TIP3 OH230889 10.318 9.617 1.445 0.4732 0.8631 0.1515 24772TIP3 H130890 10.332 9.533 1.489 0.0212 0.2261 -0.8779 24772TIP3 H230891 10.407 9.648 1.425 0.6739 -0.9177 -2.2401 24773TIP3 OH230892 2.280 1.197 1.172 -0.5403 0.1395 0.1649 24773TIP3 H130893 2.241 1.113 1.195 0.3399 -0.3833 -0.1953 24773TIP3 H230894 2.214 1.240 1.118 -0.9630 -0.3623 0.2697 24774TIP3 OH230895 0.872 9.140 3.354 -0.5290 0.6383 -0.3169 24774TIP3 H130896 0.944 9.132 3.292 0.6152 -1.1462 1.1418 24774TIP3 H230897 0.840 9.051 3.366 0.1079 0.6787 2.4887 24775TIP3 OH230898 5.554 6.284 3.880 -0.1129 -0.1314 0.2914 24775TIP3 H130899 5.534 6.277 3.974 -0.1994 -0.4976 0.2451 24775TIP3 H230900 5.575 6.195 3.853 1.1939 0.1711 0.2518 24776TIP3 OH230901 6.122 4.150 11.935 0.5319 0.0464 -0.0196 24776TIP3 H130902 6.133 4.217 11.866 -0.1353 0.4821 0.2870 24776TIP3 H230903 6.106 4.069 11.887 2.9114 -0.2415 -0.4468 24777TIP3 OH230904 2.772 7.243 11.552 -0.8430 0.0898 0.1906 24777TIP3 H130905 2.755 7.302 11.625 -0.6710 0.6185 -0.1853 24777TIP3 H230906 2.863 7.215 11.563 -1.0645 -0.4711 0.6211 24778TIP3 OH230907 10.697 1.000 11.393 0.5961 -0.8412 0.0286 24778TIP3 H130908 10.782 1.038 11.371 -0.6287 2.4444 0.2644 24778TIP3 H230909 10.673 0.949 11.316 0.8735 1.9733 -2.1028 24779TIP3 OH230910 9.573 10.189 12.887 -0.4255 0.0265 -0.4081 24779TIP3 H130911 9.594 10.131 12.814 -0.2980 0.0454 -0.3860 24779TIP3 H230912 9.522 10.260 12.847 -1.3209 -0.5340 -0.2958 24780TIP3 OH230913 9.785 3.039 3.435 -0.2734 0.0593 0.0404 24780TIP3 H130914 9.729 3.071 3.364 -1.1856 -1.4221 0.0517 24780TIP3 H230915 9.870 3.024 3.394 -0.3310 0.7845 -0.3521 24781TIP3 OH230916 1.804 5.975 13.067 0.0091 -0.4850 0.9058 24781TIP3 H130917 1.764 5.899 13.109 -0.3708 -0.6347 0.2813 24781TIP3 H230918 1.894 5.975 13.098 -0.3030 -0.4884 1.8659 24782TIP3 OH230919 0.663 1.260 12.625 -0.0185 0.0094 0.0684 24782TIP3 H130920 0.734 1.203 12.654 -2.0913 -1.9704 1.6966 24782TIP3 H230921 0.670 1.260 12.529 1.6139 -0.8524 0.1484 24783TIP3 OH230922 8.525 8.245 11.607 0.5692 -0.0660 -0.4031 24783TIP3 H130923 8.460 8.190 11.563 -0.2860 0.4230 0.2146 24783TIP3 H230924 8.598 8.249 11.546 0.5214 -1.6117 -0.6064 24784TIP3 OH230925 4.514 9.026 2.131 0.3558 -0.2166 0.4787 24784TIP3 H130926 4.489 9.067 2.048 2.2139 0.0323 0.0033 24784TIP3 H230927 4.508 8.932 2.115 -0.2650 -0.1719 0.4038 24785TIP3 OH230928 8.422 3.469 13.065 -0.5454 -0.5753 -0.3586 24785TIP3 H130929 8.395 3.396 13.119 -0.3358 -0.4760 -0.1190 24785TIP3 H230930 8.515 3.455 13.048 -0.7103 -0.8590 -1.0925 24786TIP3 OH230931 11.242 0.229 9.723 -0.5380 0.2269 -0.0624 24786TIP3 H130932 11.163 0.176 9.726 -2.2283 2.5742 -0.5655 24786TIP3 H230933 11.301 0.182 9.665 -2.4575 -0.4708 -1.5243 24787TIP3 OH230934 4.716 7.435 9.311 -0.0318 0.1804 1.0227 24787TIP3 H130935 4.798 7.431 9.262 -1.0365 -2.3746 -0.6695 24787TIP3 H230936 4.727 7.373 9.382 -0.6718 -0.6637 0.4096 24788TIP3 OH230937 5.382 0.532 13.482 -0.4200 -0.1543 -0.0909 24788TIP3 H130938 5.360 0.619 13.448 -0.5837 -0.5275 -0.9764 24788TIP3 H230939 5.471 0.541 13.515 -0.3976 0.3218 -0.2716 24789TIP3 OH230940 4.594 8.195 4.927 0.0238 0.0192 -0.1115 24789TIP3 H130941 4.582 8.289 4.940 -0.2031 0.1869 -1.4225 24789TIP3 H230942 4.511 8.165 4.891 -0.4236 -0.9781 1.6218 24790TIP3 OH230943 3.137 6.463 10.018 -0.7232 -0.6613 0.1203 24790TIP3 H130944 3.225 6.427 10.034 0.2326 1.1696 -0.7205 24790TIP3 H230945 3.133 6.477 9.924 -0.2432 3.0804 0.4839 24791TIP3 OH230946 0.685 10.959 0.413 -0.3234 -0.7021 0.0566 24791TIP3 H130947 0.590 10.947 0.423 -0.7026 1.9305 0.3483 24791TIP3 H230948 0.710 11.013 0.488 0.7942 1.3058 -1.6552 24792TIP3 OH230949 1.248 0.890 10.834 0.1719 -0.4478 -0.2668 24792TIP3 H130950 1.266 0.984 10.833 0.3884 -0.4741 0.5404 24792TIP3 H230951 1.186 0.877 10.763 -0.9780 0.5400 0.5091 24793TIP3 OH230952 7.666 7.461 12.374 -0.4007 -0.4191 -0.3945 24793TIP3 H130953 7.736 7.439 12.436 0.3242 0.5468 -0.8404 24793TIP3 H230954 7.666 7.556 12.372 -2.6903 -0.3462 0.6436 24794TIP3 OH230955 3.787 0.886 0.029 -0.0474 0.3761 -0.1417 24794TIP3 H130956 3.774 0.870 0.123 1.3171 1.0159 0.1881 24794TIP3 H230957 3.881 0.872 0.016 0.0297 1.6754 -1.1321 24795TIP3 OH230958 0.216 11.086 3.266 0.1601 1.1514 -0.2934 24795TIP3 H130959 0.206 11.000 3.224 0.1760 0.5592 0.8767 24795TIP3 H230960 0.268 11.137 3.204 2.6969 -0.6225 0.2150 24796TIP3 OH230961 8.632 1.072 3.748 -0.1944 -0.5264 -0.7051 24796TIP3 H130962 8.630 1.085 3.653 1.9794 2.3758 -0.4645 24796TIP3 H230963 8.613 1.158 3.785 -1.5376 -1.7000 1.5753 24797TIP3 OH230964 7.734 3.941 11.278 -0.3270 0.4215 0.0258 24797TIP3 H130965 7.643 3.923 11.300 0.2538 -1.0818 1.3395 24797TIP3 H230966 7.756 3.877 11.210 -0.3352 1.0253 -0.5598 24798TIP3 OH230967 9.891 2.453 2.455 -0.2328 0.1535 -0.7502 24798TIP3 H130968 9.940 2.417 2.382 -1.0303 -1.1128 -0.6894 24798TIP3 H230969 9.957 2.467 2.524 0.0896 -1.5036 -0.6701 24799TIP3 OH230970 4.970 11.010 1.633 0.5807 0.3235 -0.3059 24799TIP3 H130971 4.944 11.101 1.620 3.9201 1.6940 1.2885 24799TIP3 H230972 4.932 10.986 1.718 1.6023 1.1106 0.3991 24800TIP3 OH230973 5.902 4.493 11.254 -0.3644 -0.4326 0.1966 24800TIP3 H130974 5.818 4.526 11.285 -0.7685 -0.2505 -1.0554 24800TIP3 H230975 5.967 4.543 11.303 -0.9717 1.0506 -0.4508 24801TIP3 OH230976 6.688 5.465 8.917 -0.3804 0.4977 0.0732 24801TIP3 H130977 6.683 5.371 8.935 1.2560 0.4085 0.2087 24801TIP3 H230978 6.690 5.471 8.822 1.7382 0.1855 0.0358 24802TIP3 OH230979 0.387 9.724 11.593 0.2052 -0.4941 -0.1157 24802TIP3 H130980 0.417 9.720 11.502 -1.1659 0.1049 -0.6196 24802TIP3 H230981 0.387 9.633 11.622 0.2654 -0.7318 -0.8417 24803TIP3 OH230982 10.791 10.514 0.764 0.6903 0.1268 0.0312 24803TIP3 H130983 10.837 10.542 0.685 -0.4348 0.6236 -0.4660 24803TIP3 H230984 10.751 10.431 0.740 -0.8802 0.9866 -0.4241 24804TIP3 OH230985 9.746 6.816 1.133 -0.2503 -0.6572 -0.0906 24804TIP3 H130986 9.721 6.902 1.166 0.0879 -0.3750 -0.5506 24804TIP3 H230987 9.819 6.789 1.189 2.5418 1.2567 -2.4829 24805TIP3 OH230988 8.934 10.525 0.630 -0.0339 -0.1564 -0.1436 24805TIP3 H130989 8.847 10.491 0.653 0.3927 -1.8507 -0.8455 24805TIP3 H230990 8.969 10.560 0.711 -1.3113 0.4233 0.1764 24806TIP3 OH230991 2.470 2.272 11.443 -0.2909 -0.4035 0.2817 24806TIP3 H130992 2.528 2.322 11.386 -0.4642 -2.8277 -2.2667 24806TIP3 H230993 2.520 2.261 11.524 0.8944 1.3882 -0.1539 24807TIP3 OH230994 5.241 3.869 1.597 0.2162 0.1697 0.2310 24807TIP3 H130995 5.234 3.929 1.672 0.4586 -0.3323 0.6619 24807TIP3 H230996 5.335 3.852 1.588 0.3950 1.7083 -1.3942 24808TIP3 OH230997 6.308 10.302 11.677 -0.2421 -0.4432 -0.1607 24808TIP3 H130998 6.305 10.327 11.585 -1.7511 0.1572 0.0273 24808TIP3 H230999 6.275 10.213 11.679 1.6801 -1.2168 -0.3949 24809TIP3 OH231000 0.775 2.913 4.058 -0.1725 0.5407 -0.3444 24809TIP3 H131001 0.718 2.841 4.031 1.5991 -0.7149 -0.8517 24809TIP3 H231002 0.783 2.903 4.153 -0.8745 0.8217 -0.2440 24810TIP3 OH231003 7.452 7.376 4.431 -0.0772 0.4105 0.2378 24810TIP3 H131004 7.509 7.415 4.497 0.1655 -0.0769 0.3289 24810TIP3 H231005 7.457 7.435 4.356 -0.3979 0.9969 0.6724 24811TIP3 OH231006 1.557 9.782 12.853 -0.4969 -0.3473 0.2665 24811TIP3 H131007 1.625 9.847 12.866 -2.6472 1.8994 1.0049 24811TIP3 H231008 1.572 9.748 12.765 1.3398 0.3300 0.2912 24812TIP3 OH231009 6.346 1.207 12.277 -0.0356 0.0874 0.3427 24812TIP3 H131010 6.336 1.196 12.371 -1.3653 -0.6857 0.1308 24812TIP3 H231011 6.434 1.174 12.258 0.1576 0.0409 1.2675 24813TIP3 OH231012 10.941 0.920 12.838 0.2268 -0.3397 0.2255 24813TIP3 H131013 10.887 0.982 12.888 2.2555 -0.2793 2.4801 24813TIP3 H231014 10.890 0.903 12.759 -2.0746 1.3710 1.2318 24814TIP3 OH231015 6.630 5.855 1.452 -0.5809 -0.5048 -0.2534 24814TIP3 H131016 6.643 5.948 1.435 1.7217 -0.7266 -0.0361 24814TIP3 H231017 6.646 5.844 1.545 -2.8020 -0.8687 0.1358 24815TIP3 OH231018 8.597 9.433 0.574 -0.2307 -0.2237 0.0300 24815TIP3 H131019 8.647 9.369 0.523 0.0449 0.8361 -1.0807 24815TIP3 H231020 8.653 9.455 0.648 0.0614 -0.5819 -0.0848 24816TIP3 OH231021 11.572 10.664 2.527 0.7686 0.1908 -0.1070 24816TIP3 H131022 11.635 10.593 2.516 1.1296 0.2200 1.5007 24816TIP3 H231023 11.508 10.630 2.590 0.6576 1.0927 0.2867 24817TIP3 OH231024 0.417 8.183 10.270 -0.0424 0.4428 -0.2484 24817TIP3 H131025 0.472 8.195 10.347 1.6806 0.0963 -1.3728 24817TIP3 H231026 0.476 8.199 10.196 -1.7169 1.0661 -1.5005 24818TIP3 OH231027 7.697 3.808 10.291 0.0564 0.1113 -0.1001 24818TIP3 H131028 7.763 3.864 10.332 -1.0431 0.2342 1.6119 24818TIP3 H231029 7.747 3.732 10.259 1.0700 0.3545 0.8472 24819TIP3 OH231030 4.810 7.027 1.250 -0.1676 -0.1474 -0.0552 24819TIP3 H131031 4.760 7.000 1.174 -0.2812 -1.0788 0.3353 24819TIP3 H231032 4.784 6.966 1.319 1.7276 -0.8793 0.0766 24820TIP3 OH231033 11.468 8.405 3.596 0.1144 0.3631 0.0056 24820TIP3 H131034 11.511 8.473 3.543 0.3942 0.0213 -0.2088 24820TIP3 H231035 11.392 8.449 3.632 0.4968 0.9056 0.1761 24821TIP3 OH231036 10.259 7.708 1.396 -0.0211 0.1379 0.3409 24821TIP3 H131037 10.345 7.744 1.419 -0.1597 0.1308 0.8966 24821TIP3 H231038 10.230 7.665 1.477 0.5021 -1.9546 -0.5228 24822TIP3 OH231039 0.231 10.606 11.677 0.2926 -0.3507 -0.1024 24822TIP3 H131040 0.156 10.549 11.658 -0.3572 -0.2228 1.8456 24822TIP3 H231041 0.225 10.675 11.611 -0.6538 -0.9254 -0.6578 24823TIP3 OH231042 10.916 5.395 0.176 -0.1018 -0.5457 -0.8401 24823TIP3 H131043 10.960 5.334 0.235 0.6254 -0.0498 -0.8597 24823TIP3 H231044 10.862 5.449 0.234 -0.3196 -0.8321 -0.7673 24824TIP3 OH231045 7.774 8.103 4.396 -0.1135 0.7527 0.1678 24824TIP3 H131046 7.771 8.168 4.466 -0.4255 -0.5386 1.4100 24824TIP3 H231047 7.692 8.055 4.405 0.8008 -0.8445 0.3533 24825TIP3 OH231048 6.428 10.363 3.444 0.1070 -0.0039 -0.0975 24825TIP3 H131049 6.336 10.341 3.458 0.0647 0.0134 -0.3502 24825TIP3 H231050 6.439 10.447 3.488 -0.5759 1.1590 -2.0089 24826TIP3 OH231051 10.128 10.544 9.739 -0.1889 0.1840 -0.0780 24826TIP3 H131052 10.157 10.578 9.655 0.2271 1.5118 0.5829 24826TIP3 H231053 10.209 10.515 9.782 -0.3826 -0.3494 -0.0643 24827TIP3 OH231054 2.304 7.778 12.687 -0.1927 0.2142 -0.3830 24827TIP3 H131055 2.343 7.702 12.730 -0.1583 0.5789 0.2464 24827TIP3 H231056 2.372 7.811 12.628 -0.5695 -0.8583 -1.4711 24828TIP3 OH231057 5.511 8.588 3.947 0.2194 -0.3557 -0.0405 24828TIP3 H131058 5.545 8.500 3.964 1.4292 0.3071 1.1549 24828TIP3 H231059 5.530 8.638 4.026 0.0242 1.1222 -0.8728 24829TIP3 OH231060 8.053 7.195 11.944 -0.3192 0.1148 0.2273 24829TIP3 H131061 7.997 7.147 12.005 2.2325 -3.7801 -0.1467 24829TIP3 H231062 8.024 7.166 11.857 1.1239 -0.6084 -0.0318 24830TIP3 OH231063 11.300 0.632 3.573 -0.4153 -0.2850 0.3813 24830TIP3 H131064 11.293 0.706 3.512 0.2360 0.0611 0.7281 24830TIP3 H231065 11.334 0.670 3.654 1.0007 -1.1322 0.2180 24831TIP3 OH231066 6.560 8.183 13.534 0.1029 0.2694 0.3543 24831TIP3 H131067 6.579 8.276 13.543 -0.4938 0.4315 0.0304 24831TIP3 H231068 6.538 8.172 13.441 1.4045 -0.4344 0.1130 24832TIP3 OH231069 8.720 10.586 1.631 0.7123 0.1620 -0.0770 24832TIP3 H131070 8.638 10.634 1.644 0.1232 -1.3300 2.2888 24832TIP3 H231071 8.700 10.525 1.559 0.1318 0.6101 -0.3070 24833TIP3 OH231072 0.366 10.339 11.517 -1.0812 0.0598 -0.0230 24833TIP3 H131073 0.285 10.288 11.515 -1.1121 0.1403 -1.4078 24833TIP3 H231074 0.340 10.426 11.488 -0.5597 0.1803 -0.1405 24834TIP3 OH231075 1.218 3.264 10.803 0.1066 0.0622 -0.6813 24834TIP3 H131076 1.290 3.288 10.862 0.7227 -0.8717 -1.0178 24834TIP3 H231077 1.177 3.347 10.779 -0.6834 0.4248 1.6760 24835TIP3 OH231078 8.902 5.799 12.961 0.3139 0.3430 0.1274 24835TIP3 H131079 8.901 5.853 12.882 -1.4319 0.6701 0.3422 24835TIP3 H231080 8.904 5.709 12.930 1.2853 0.4722 -0.2432 24836TIP3 OH231081 2.006 2.102 9.689 0.0215 -0.5697 -0.0097 24836TIP3 H131082 1.953 2.162 9.742 -0.6411 -3.2190 2.5506 24836TIP3 H231083 2.036 2.156 9.616 -0.0264 3.0426 2.3680 24837TIP3 OH231084 7.381 5.842 11.115 -0.3817 -0.1270 -0.0194 24837TIP3 H131085 7.415 5.784 11.047 -1.8527 0.9451 -1.7577 24837TIP3 H231086 7.352 5.920 11.068 -1.3326 0.7126 1.8547 24838TIP3 OH231087 0.054 1.423 3.196 0.0378 0.0065 -0.0194 24838TIP3 H131088 0.108 1.410 3.274 0.5474 1.3449 -0.1318 24838TIP3 H231089 0.065 1.515 3.174 -0.4957 -0.2343 -1.3851 24839TIP3 OH231090 4.294 0.823 11.914 0.0716 0.6205 0.0423 24839TIP3 H131091 4.351 0.805 11.839 -2.4689 -0.0711 -1.8584 24839TIP3 H231092 4.210 0.847 11.875 -1.2508 0.6672 2.6919 24840TIP3 OH231093 7.829 4.576 0.858 -0.4946 0.6862 0.0835 24840TIP3 H131094 7.847 4.486 0.883 -1.5114 0.2468 -0.6656 24840TIP3 H231095 7.767 4.607 0.924 1.4534 1.5722 1.5725 24841TIP3 OH231096 0.154 4.883 0.828 0.2964 0.5513 0.3687 24841TIP3 H131097 0.148 4.919 0.916 0.2090 -0.6263 0.8641 24841TIP3 H231098 0.072 4.909 0.786 -0.4609 -0.3359 1.2256 24842TIP3 OH231099 8.668 10.164 4.258 0.3187 0.1023 0.3419 24842TIP3 H131100 8.668 10.249 4.214 2.7744 -0.8524 -1.7091 24842TIP3 H231101 8.752 10.160 4.303 0.9561 -1.8347 -0.9204 24843TIP3 OH231102 6.586 9.273 12.209 0.4308 1.1775 0.5262 24843TIP3 H131103 6.601 9.196 12.265 1.3751 0.3655 -0.7799 24843TIP3 H231104 6.493 9.268 12.186 0.2002 1.1253 1.4313 24844TIP3 OH231105 10.294 2.791 11.432 -0.4017 0.5510 0.3327 24844TIP3 H131106 10.242 2.752 11.361 -4.3430 0.9367 2.7667 24844TIP3 H231107 10.271 2.883 11.432 0.6631 0.8447 1.2542 24845TIP3 OH231108 8.938 1.692 2.352 -0.1429 -0.3371 0.3533 24845TIP3 H131109 8.904 1.776 2.322 0.6159 -0.4269 -0.7749 24845TIP3 H231110 8.860 1.644 2.380 -0.7660 0.1293 -0.5409 24846TIP3 OH231111 8.262 6.914 1.430 -0.1645 0.5693 -0.8955 24846TIP3 H131112 8.333 6.916 1.366 0.7092 0.2727 0.0304 24846TIP3 H231113 8.293 6.854 1.498 -1.2157 0.6017 -0.3616 24847TIP3 OH231114 2.609 1.526 4.096 0.0860 0.4733 -0.8138 24847TIP3 H131115 2.569 1.464 4.157 2.0071 -0.1081 -0.0960 24847TIP3 H231116 2.536 1.555 4.040 -0.9948 -1.8524 -0.7075 24848TIP3 OH231117 0.495 3.523 0.086 -0.3646 0.4767 -0.2549 24848TIP3 H131118 0.432 3.475 0.032 0.4119 0.1125 -0.8403 24848TIP3 H231119 0.469 3.503 0.176 -0.9449 0.1512 -0.4900 24849TIP3 OH231120 11.274 3.092 11.821 0.6884 -0.1157 0.4948 24849TIP3 H131121 11.218 3.015 11.812 1.1288 -0.2835 -1.0358 24849TIP3 H231122 11.218 3.166 11.796 1.2033 -0.3243 -1.4411 24850TIP3 OH231123 8.550 4.460 12.710 -0.6192 -0.1411 -0.4426 24850TIP3 H131124 8.486 4.515 12.665 -0.1593 2.4118 1.7908 24850TIP3 H231125 8.512 4.445 12.796 -0.7539 -3.5741 -0.9386 24851TIP3 OH231126 1.518 9.609 5.372 -0.0639 -0.3609 -0.8823 24851TIP3 H131127 1.535 9.703 5.366 -1.6112 -0.0954 -1.3946 24851TIP3 H231128 1.437 9.602 5.423 -0.5925 -1.3521 -1.8222 24852TIP3 OH231129 8.229 6.958 11.527 0.2871 -0.2771 -0.0876 24852TIP3 H131130 8.191 6.878 11.563 0.9558 -0.4665 0.1992 24852TIP3 H231131 8.198 6.961 11.437 -1.3968 0.1966 0.4613 24853TIP3 OH231132 2.062 1.556 9.196 0.0163 -0.1001 0.2064 24853TIP3 H131133 2.125 1.623 9.172 -0.6302 0.4679 0.0816 24853TIP3 H231134 2.098 1.475 9.159 -0.2613 0.5206 -1.4973 24854TIP3 OH231135 2.962 7.211 12.407 0.0517 -0.2139 0.4128 24854TIP3 H131136 3.020 7.191 12.481 0.4826 3.3530 1.2614 24854TIP3 H231137 2.884 7.249 12.448 -0.3517 0.4271 -0.9025 24855TIP3 OH231138 1.115 3.095 1.708 0.6531 0.2781 0.6161 24855TIP3 H131139 1.044 3.155 1.728 0.6514 0.0492 1.2968 24855TIP3 H231140 1.191 3.132 1.753 0.9126 0.3824 0.1032 24856TIP3 OH231141 6.524 7.632 9.942 0.3788 -0.3482 0.3937 24856TIP3 H131142 6.485 7.720 9.939 0.0942 -0.4745 0.3571 24856TIP3 H231143 6.609 7.645 9.983 0.8101 0.1195 -0.6184 24857TIP3 OH231144 10.360 10.004 10.450 0.2067 -0.6384 -0.2433 24857TIP3 H131145 10.281 10.052 10.426 1.0186 0.1534 -1.4283 24857TIP3 H231146 10.384 9.955 10.371 0.1348 -2.0010 0.5363 24858TIP3 OH231147 0.509 6.801 12.345 -0.3197 -0.1115 0.0092 24858TIP3 H131148 0.594 6.809 12.302 -0.7916 -1.6094 -1.3112 24858TIP3 H231149 0.490 6.889 12.377 2.0962 0.0903 1.1331 24859TIP3 OH231150 10.837 5.467 12.566 0.0646 -0.2271 -0.0372 24859TIP3 H131151 10.759 5.413 12.552 -0.1846 -0.2672 1.4098 24859TIP3 H231152 10.803 5.554 12.589 0.4408 -0.2052 0.4595 24860TIP3 OH231153 11.392 10.455 4.001 0.1022 0.4216 -0.1130 24860TIP3 H131154 11.417 10.508 4.076 1.0525 -1.0506 0.6714 24860TIP3 H231155 11.317 10.500 3.962 0.5329 1.9995 0.8245 24861TIP3 OH231156 6.849 9.242 1.432 -0.5974 -0.4574 -0.2725 24861TIP3 H131157 6.857 9.157 1.476 -0.6505 0.6637 2.0759 24861TIP3 H231158 6.769 9.280 1.468 1.2244 2.0182 1.5271 24862TIP3 OH231159 0.522 3.424 2.019 0.5130 0.2911 -0.4438 24862TIP3 H131160 0.429 3.438 2.034 -0.1885 -0.2254 -3.4918 24862TIP3 H231161 0.537 3.456 1.930 2.9329 -0.8945 -0.5551 24863TIP3 OH231162 2.319 7.642 8.911 1.0193 0.4435 -0.5087 24863TIP3 H131163 2.231 7.676 8.896 0.4032 -1.2017 -0.7528 24863TIP3 H231164 2.362 7.648 8.826 1.0362 0.9272 -0.4686 24864TIP3 OH231165 10.349 1.378 4.234 0.1527 0.0173 0.2166 24864TIP3 H131166 10.350 1.473 4.225 3.0854 0.0410 -0.5080 24864TIP3 H231167 10.364 1.346 4.145 1.0748 -0.9957 0.7059 24865TIP3 OH231168 5.253 7.698 12.828 0.3626 -0.0651 -0.1422 24865TIP3 H131169 5.333 7.679 12.877 0.2937 -0.5973 -0.2341 24865TIP3 H231170 5.278 7.767 12.767 0.3055 1.0345 1.0410 24866TIP3 OH231171 2.547 7.897 10.358 0.3017 -0.3101 0.1936 24866TIP3 H131172 2.584 7.841 10.426 0.9765 1.2496 1.1815 24866TIP3 H231173 2.623 7.932 10.312 -0.0799 0.2042 -0.0579 24867TIP3 OH231174 9.989 6.708 11.823 0.1134 0.0595 -0.0969 24867TIP3 H131175 9.972 6.768 11.750 0.0058 0.1500 0.0042 24867TIP3 H231176 9.969 6.759 11.901 -4.0111 -1.3061 -0.0293 24868TIP3 OH231177 7.866 5.300 10.945 0.7931 0.3888 0.1095 24868TIP3 H131178 7.911 5.215 10.952 -2.3115 -1.4898 -0.7266 24868TIP3 H231179 7.909 5.344 10.872 1.0469 -1.4855 -0.9436 24869TIP3 OH231180 6.297 11.127 2.926 -0.1724 0.0004 0.5635 24869TIP3 H131181 6.221 11.073 2.903 -0.2586 0.6777 -0.8652 24869TIP3 H231182 6.318 11.174 2.845 1.1190 0.6219 1.2327 24870TIP3 OH231183 6.146 0.206 10.808 0.1637 0.2092 -0.9521 24870TIP3 H131184 6.199 0.246 10.877 -0.9575 1.2035 -0.6296 24870TIP3 H231185 6.147 0.270 10.737 1.2578 -0.7818 -1.8649 24871TIP3 OH231186 9.839 6.789 10.787 -0.0072 0.0373 0.0596 24871TIP3 H131187 9.786 6.786 10.867 -1.4388 0.2183 -0.8465 24871TIP3 H231188 9.823 6.705 10.744 -0.1004 0.3681 -0.5638 24872TIP3 OH231189 1.325 3.843 2.145 0.2979 -0.1182 0.5585 24872TIP3 H131190 1.268 3.776 2.182 2.0725 -2.5920 -0.9163 24872TIP3 H231191 1.371 3.880 2.221 -1.4512 0.2797 1.5000 24873TIP3 OH231192 5.604 1.978 11.786 -0.6344 0.8148 -0.6005 24873TIP3 H131193 5.564 2.062 11.764 0.3730 1.1992 -1.0142 24873TIP3 H231194 5.585 1.922 11.710 1.3383 1.6195 -1.7698 24874TIP3 OH231195 10.239 0.428 9.596 0.3160 -0.3347 0.0639 24874TIP3 H131196 10.280 0.346 9.623 1.8574 -0.3070 -1.9934 24874TIP3 H231197 10.149 0.403 9.575 0.1813 -1.0692 1.3796 24875TIP3 OH231198 5.529 7.271 1.136 0.6312 -0.3145 0.3401 24875TIP3 H131199 5.474 7.321 1.076 1.6235 -0.1915 -0.4896 24875TIP3 H231200 5.618 7.284 1.104 0.9667 -2.2000 0.3866 24876TIP3 OH231201 10.091 5.476 11.857 -0.2968 -0.4949 -0.1833 24876TIP3 H131202 10.010 5.506 11.899 0.8689 2.7217 0.0310 24876TIP3 H231203 10.086 5.510 11.768 -0.0207 -2.0610 -0.8423 24877TIP3 OH231204 0.135 5.741 0.052 -0.3302 -0.2012 -0.5658 24877TIP3 H131205 0.045 5.771 0.037 0.1398 1.3550 -0.4970 24877TIP3 H231206 0.143 5.737 0.147 -1.2181 -3.3626 -0.5232 24878TIP3 OH231207 5.841 9.058 10.911 0.0964 -0.0897 0.2552 24878TIP3 H131208 5.889 9.118 10.854 1.0885 0.6333 1.7802 24878TIP3 H231209 5.895 8.978 10.912 0.8204 0.3818 1.2031 24879TIP3 OH231210 1.393 0.914 3.467 0.2379 0.2778 0.4651 24879TIP3 H131211 1.360 0.946 3.383 1.9013 1.2164 0.1072 24879TIP3 H231212 1.325 0.856 3.499 -0.7152 0.3688 -1.2435 24880TIP3 OH231213 2.379 9.738 9.328 -0.2169 0.6281 -0.6756 24880TIP3 H131214 2.413 9.827 9.326 -0.7305 0.8546 0.3407 24880TIP3 H231215 2.308 9.738 9.263 2.1703 -0.0944 -3.5037 24881TIP3 OH231216 8.165 6.180 12.655 0.1360 0.0028 -0.2910 24881TIP3 H131217 8.126 6.211 12.737 -0.0041 -0.2578 -0.2586 24881TIP3 H231218 8.100 6.201 12.588 0.1797 0.0674 -0.3135 24882TIP3 OH231219 8.851 0.763 13.181 -0.2333 0.7765 -0.0456 24882TIP3 H131220 8.806 0.731 13.102 0.3003 0.2787 -0.1541 24882TIP3 H231221 8.798 0.837 13.210 -0.7591 0.6059 -0.5452 24883TIP3 OH231222 11.392 7.704 12.012 0.3168 -0.0590 -0.3395 24883TIP3 H131223 11.356 7.635 12.067 3.0889 -1.8135 -0.5408 24883TIP3 H231224 11.351 7.784 12.044 -0.7854 -1.4263 1.9074 24884TIP3 OH231225 3.887 3.143 11.589 0.0479 0.5289 -0.4443 24884TIP3 H131226 3.801 3.103 11.603 0.4730 -0.3899 -0.3780 24884TIP3 H231227 3.868 3.229 11.552 -0.9281 0.7443 0.4951 24885TIP3 OH231228 3.184 10.921 13.523 0.9728 0.4752 -0.2768 24885TIP3 H131229 3.247 10.878 13.581 0.4815 1.1652 0.7936 24885TIP3 H231230 3.099 10.883 13.547 0.5526 1.8957 0.5831 24886TIP3 OH231231 9.731 3.947 10.482 0.1874 -0.0421 -0.1098 24886TIP3 H131232 9.654 3.909 10.524 0.5828 -0.4230 0.2813 24886TIP3 H231233 9.736 4.036 10.517 0.5196 -0.3609 0.6595 24887TIP3 OH231234 8.613 9.060 0.460 0.1471 -0.1472 -0.3839 24887TIP3 H131235 8.672 9.135 0.448 1.4296 -0.5813 2.3925 24887TIP3 H231236 8.665 8.984 0.437 -0.8669 -0.3123 -2.3161 24888TIP3 OH231237 0.911 7.650 0.320 0.3814 -0.2749 -0.1202 24888TIP3 H131238 0.889 7.558 0.334 -0.6456 -0.1324 -0.7687 24888TIP3 H231239 0.854 7.679 0.249 2.2739 0.2573 -1.5208 24889TIP3 OH231240 6.339 2.817 10.050 -0.4646 0.5737 0.0416 24889TIP3 H131241 6.414 2.875 10.038 -0.6543 0.3586 -2.6064 24889TIP3 H231242 6.263 2.869 10.023 -0.8730 -0.2844 -0.4902 24890TIP3 OH231243 9.602 6.529 2.349 -0.2628 0.1358 -0.1925 24890TIP3 H131244 9.560 6.453 2.389 -2.6510 0.9830 -0.9425 24890TIP3 H231245 9.538 6.599 2.356 1.6871 2.0126 0.0641 24891TIP3 OH231246 6.479 1.884 9.696 -0.5741 -0.4753 -0.0357 24891TIP3 H131247 6.490 1.791 9.674 -0.0569 -0.9271 1.9149 24891TIP3 H231248 6.411 1.885 9.763 0.6605 0.3300 1.2512 24892TIP3 OH231249 1.571 11.520 11.191 -0.2658 -0.5537 -0.0718 24892TIP3 H131250 1.589 11.429 11.168 0.1749 -1.1072 2.1842 24892TIP3 H231251 1.512 11.552 11.122 0.1775 -2.2967 -1.3053 24893TIP3 OH231252 5.120 10.792 10.236 0.5841 -0.2361 -0.2565 24893TIP3 H131253 5.029 10.767 10.222 0.2917 0.6303 0.0851 24893TIP3 H231254 5.151 10.819 10.149 -0.5767 2.9785 0.1967 24894TIP3 OH231255 6.742 4.515 10.257 -0.0585 0.3744 0.5541 24894TIP3 H131256 6.760 4.431 10.300 1.3309 0.7277 0.6926 24894TIP3 H231257 6.647 4.514 10.242 0.2231 -2.6157 -2.3089 24895TIP3 OH231258 6.141 10.761 0.677 0.3451 0.6444 -0.8254 24895TIP3 H131259 6.136 10.670 0.650 -0.7043 -0.1670 1.7982 24895TIP3 H231260 6.125 10.811 0.597 -1.5814 -1.5156 -1.8927 24896TIP3 OH231261 1.228 6.196 3.489 0.0414 -0.2236 -0.5393 24896TIP3 H131262 1.169 6.256 3.443 -0.1063 1.0546 1.2252 24896TIP3 H231263 1.171 6.125 3.518 -0.5820 0.7194 0.6548 24897TIP3 OH231264 3.843 0.860 12.930 -0.1275 0.4576 0.4318 24897TIP3 H131265 3.857 0.767 12.949 -0.0180 -0.2129 -2.5261 24897TIP3 H231266 3.931 0.898 12.937 0.0850 0.0224 0.2444 24898TIP3 OH231267 3.527 0.941 9.920 0.2359 0.4360 0.7390 24898TIP3 H131268 3.434 0.927 9.936 -0.0698 -0.4618 -1.4267 24898TIP3 H231269 3.531 0.995 9.842 1.4675 -1.5378 -0.6713 24899TIP3 OH231270 6.187 9.600 4.305 -0.4252 -0.1943 0.0983 24899TIP3 H131271 6.134 9.524 4.281 -0.0950 -0.2960 -0.3408 24899TIP3 H231272 6.124 9.672 4.313 -0.9710 -0.8433 2.2166 24900TIP3 OH231273 4.891 0.153 9.656 0.0419 0.1651 -0.1904 24900TIP3 H131274 4.940 0.100 9.592 -1.0111 0.6360 -1.4287 24900TIP3 H231275 4.957 0.212 9.693 0.8529 -0.7315 -0.1589 24901TIP3 OH231276 3.290 10.854 2.604 -0.6155 0.2420 0.7752 24901TIP3 H131277 3.374 10.895 2.587 -0.4421 -0.0716 0.8757 24901TIP3 H231278 3.235 10.881 2.530 0.0305 -0.8495 -0.1359 24902TIP3 OH231279 1.500 4.614 9.313 -0.4907 -0.2368 0.3676 24902TIP3 H131280 1.409 4.629 9.337 -0.2228 0.9414 0.7085 24902TIP3 H231281 1.526 4.693 9.266 0.1940 -0.7979 -0.2320 24903TIP3 OH231282 10.775 10.992 12.257 -0.9098 0.0932 -0.2591 24903TIP3 H131283 10.762 10.993 12.352 0.5680 -0.1781 -0.0279 24903TIP3 H231284 10.821 11.074 12.238 0.7379 -0.8196 -0.4015 24904TIP3 OH231285 7.857 2.845 2.007 -0.3537 0.3545 -0.0648 24904TIP3 H131286 7.922 2.775 1.996 -0.4251 0.0318 1.3763 24904TIP3 H231287 7.797 2.834 1.934 1.4859 0.9773 -1.7426 24905TIP3 OH231288 8.744 8.365 3.889 -0.1063 -0.0924 -0.0262 24905TIP3 H131289 8.706 8.278 3.884 1.0782 -0.5763 -0.9428 24905TIP3 H231290 8.669 8.423 3.902 -0.8242 -1.3138 1.5660 24906TIP3 OH231291 10.527 2.584 1.050 0.4556 0.2570 -0.7085 24906TIP3 H131292 10.539 2.652 1.115 -1.5916 0.4759 -0.4798 24906TIP3 H231293 10.471 2.624 0.983 -3.1071 -1.8186 0.7355 24907TIP3 OH231294 11.385 11.514 0.493 0.2052 -0.3016 0.7579 24907TIP3 H131295 11.477 11.503 0.518 0.1034 -1.7261 0.5793 24907TIP3 H231296 11.343 11.547 0.572 1.1463 2.0880 0.3609 24908TIP3 OH231297 10.707 7.677 3.152 -0.2359 0.0571 0.0895 24908TIP3 H131298 10.617 7.662 3.182 -0.5051 0.2375 -0.6033 24908TIP3 H231299 10.701 7.756 3.098 0.9492 2.1556 2.8150 24909TIP3 OH231300 6.031 2.179 4.034 0.6650 0.4162 0.6644 24909TIP3 H131301 6.065 2.202 4.120 0.6252 -0.3103 0.8874 24909TIP3 H231302 6.108 2.148 3.986 0.2826 -1.7900 1.3648 24910TIP3 OH231303 4.521 10.818 8.730 -0.2021 0.1688 0.1064 24910TIP3 H131304 4.434 10.789 8.758 0.1429 -0.9903 0.0422 24910TIP3 H231305 4.522 10.912 8.747 -1.2812 0.1052 0.5890 24911TIP3 OH231306 4.092 0.577 8.784 -0.8870 0.3821 -0.3467 24911TIP3 H131307 4.166 0.516 8.788 -0.9154 0.3598 -0.1305 24911TIP3 H231308 4.098 0.617 8.698 -0.2027 0.8992 -0.0734 24912TIP3 OH231309 9.550 5.903 9.624 -0.9509 0.3944 0.3100 24912TIP3 H131310 9.567 5.950 9.542 1.5556 -0.2362 0.3945 24912TIP3 H231311 9.549 5.811 9.599 0.6290 0.1364 1.0249 24913TIP3 OH231312 6.660 6.302 2.179 -0.0472 0.1312 0.1904 24913TIP3 H131313 6.623 6.249 2.108 -1.4472 0.5528 0.5564 24913TIP3 H231314 6.751 6.275 2.185 -0.0737 -0.4004 -1.3152 24914TIP3 OH231315 2.673 3.502 2.178 0.1279 0.0029 -0.1280 24914TIP3 H131316 2.718 3.482 2.096 2.0284 0.9231 0.6480 24914TIP3 H231317 2.617 3.577 2.156 0.4377 0.0905 -0.6475 24915TIP3 OH231318 6.042 0.787 0.637 0.1831 0.3911 -0.3011 24915TIP3 H131319 5.997 0.742 0.565 -0.1200 -0.6600 0.5136 24915TIP3 H231320 6.033 0.727 0.711 0.1869 1.6102 0.7071 24916TIP3 OH231321 9.131 0.384 9.343 -0.6755 0.4660 0.0809 24916TIP3 H131322 9.186 0.369 9.419 -0.9587 -0.0509 0.1902 24916TIP3 H231323 9.192 0.391 9.270 -0.4393 0.2887 0.2607 24917TIP3 OH231324 9.893 2.841 12.190 -0.2900 -0.7066 -0.9397 24917TIP3 H131325 9.947 2.762 12.200 1.3719 0.4100 -0.6506 24917TIP3 H231326 9.900 2.886 12.274 -2.4016 -0.9036 -0.5955 24918TIP3 OH231327 10.875 0.831 0.121 -0.2972 0.2790 -0.0836 24918TIP3 H131328 10.913 0.748 0.150 0.7640 0.4739 -0.8722 24918TIP3 H231329 10.931 0.860 0.050 -1.9196 0.6085 -1.2866 24919TIP3 OH231330 1.278 1.411 9.065 -0.4626 -0.2020 0.6929 24919TIP3 H131331 1.220 1.354 9.015 -0.6076 -1.8608 2.5950 24919TIP3 H231332 1.220 1.459 9.125 -0.1925 0.9236 0.0890 24920TIP3 OH231333 11.516 7.898 12.306 -0.5139 0.0240 -0.9050 24920TIP3 H131334 11.491 7.814 12.344 1.6122 -0.4107 -0.3447 24920TIP3 H231335 11.508 7.960 12.378 0.7755 -0.2787 -0.4743 24921TIP3 OH231336 0.472 11.513 11.601 0.1728 0.4013 0.3844 24921TIP3 H131337 0.567 11.514 11.588 0.4223 -0.2811 1.9384 24921TIP3 H231338 0.437 11.554 11.522 1.7120 -0.0918 -0.6043 24922TIP3 OH231339 1.754 7.086 3.735 0.0879 0.2191 -0.3322 24922TIP3 H131340 1.697 7.038 3.675 -0.4811 -0.2572 0.5667 24922TIP3 H231341 1.842 7.075 3.699 -0.3401 0.8468 -1.6619 24923TIP3 OH231342 3.902 0.711 11.384 -0.1267 -0.0104 -0.3135 24923TIP3 H131343 3.985 0.664 11.380 0.1620 0.4908 -0.2276 24923TIP3 H231344 3.926 0.804 11.390 -0.6849 0.1035 0.2791 24924TIP3 OH231345 6.089 5.933 10.628 -0.3749 -0.0098 0.0655 24924TIP3 H131346 6.164 5.964 10.578 -1.2165 -1.3270 -2.1262 24924TIP3 H231347 6.116 5.849 10.664 -0.8780 -0.6393 -0.9964 24925TIP3 OH231348 2.303 11.601 2.990 0.3394 0.0244 0.2100 24925TIP3 H131349 2.395 11.615 2.968 0.5284 -0.4087 0.6966 24925TIP3 H231350 2.302 11.597 3.086 -0.2271 0.2981 0.2214 24926TIP3 OH231351 9.003 1.678 2.650 0.3232 0.2137 -0.5104 24926TIP3 H131352 9.012 1.704 2.558 -0.4802 0.9920 -0.3796 24926TIP3 H231353 8.925 1.622 2.651 0.8628 -0.5479 -0.4468 24927TIP3 OH231354 4.945 0.169 12.785 0.1156 -0.1102 0.7493 24927TIP3 H131355 5.038 0.158 12.764 -0.2881 -0.6486 -0.8993 24927TIP3 H231356 4.930 0.263 12.783 0.0675 -0.0981 -1.8540 24928TIP3 OH231357 10.821 7.195 0.180 0.0558 0.2173 -0.4103 24928TIP3 H131358 10.754 7.147 0.132 -0.7710 -1.7251 2.4094 24928TIP3 H231359 10.860 7.254 0.115 -0.9690 -2.1082 -3.3536 24929TIP3 OH231360 1.262 7.230 2.343 0.3953 -0.0076 0.3337 24929TIP3 H131361 1.357 7.232 2.354 0.3999 -0.4408 0.4288 24929TIP3 H231362 1.248 7.250 2.250 0.6655 -1.1604 0.0147 24930TIP3 OH231363 5.034 1.953 9.538 0.2543 -0.0432 0.2905 24930TIP3 H131364 5.034 2.036 9.490 -0.3705 0.7643 1.6324 24930TIP3 H231365 4.954 1.909 9.510 -0.7857 1.0108 1.5301 24931TIP3 OH231366 1.973 5.528 1.495 0.1146 0.0656 -0.7595 24931TIP3 H131367 2.066 5.530 1.515 -0.0105 3.3192 0.0072 24931TIP3 H231368 1.969 5.503 1.403 1.6021 -1.3740 -0.4816 24932TIP3 OH231369 2.439 7.908 10.730 -0.3616 -0.0773 0.0245 24932TIP3 H131370 2.361 7.922 10.676 -0.1231 -1.7595 -0.8253 24932TIP3 H231371 2.420 7.954 10.812 -1.6217 0.7638 -0.7086 24933TIP3 OH231372 3.780 9.011 10.479 -0.0144 -0.6470 0.2826 24933TIP3 H131373 3.711 9.071 10.450 1.5799 1.1914 0.0526 24933TIP3 H231374 3.815 8.974 10.397 -1.1437 -2.1318 0.4363 24934TIP3 OH231375 10.085 9.245 1.510 0.1037 -0.5120 -0.0897 24934TIP3 H131376 10.115 9.191 1.583 -0.7691 -0.6791 0.1567 24934TIP3 H231377 10.008 9.291 1.544 -1.0119 -1.4642 -1.2382 24935TIP3 OH231378 0.681 4.366 4.271 0.1360 -0.0750 -0.3693 24935TIP3 H131379 0.772 4.392 4.261 0.7115 -1.2316 1.3115 24935TIP3 H231380 0.684 4.271 4.279 -1.4148 -0.3133 -1.8893 24936TIP3 OH231381 2.427 10.519 1.968 0.4925 -0.0963 0.3448 24936TIP3 H131382 2.462 10.531 1.879 -0.3404 0.1035 0.0387 24936TIP3 H231383 2.375 10.439 1.962 0.7001 -0.2637 0.7401 24937TIP3 OH231384 8.127 11.023 10.025 0.0593 -0.5060 0.2648 24937TIP3 H131385 8.158 10.991 10.110 -1.4380 -0.5178 0.8225 24937TIP3 H231386 8.188 11.093 10.003 -1.3374 1.7533 2.9355 24938TIP3 OH231387 3.970 8.453 13.429 0.2638 0.3400 -0.0408 24938TIP3 H131388 4.040 8.452 13.494 1.2606 0.1414 -1.0705 24938TIP3 H231389 3.890 8.437 13.479 1.0934 -0.7553 1.0055 24939TIP3 OH231390 10.388 9.659 10.971 0.1464 0.4345 0.1690 24939TIP3 H131391 10.371 9.753 10.969 2.6426 0.9556 -0.1298 24939TIP3 H231392 10.464 9.648 10.914 1.0242 -1.5051 1.6227 24940TIP3 OH231393 2.180 4.897 10.893 0.1966 -0.2258 0.5514 24940TIP3 H131394 2.197 4.961 10.963 0.6540 1.4945 -1.0467 24940TIP3 H231395 2.105 4.933 10.846 0.6354 -0.7110 -0.5539 24941TIP3 OH231396 5.370 10.895 3.565 0.3332 -0.0119 1.1630 24941TIP3 H131397 5.308 10.966 3.547 -0.4758 -1.0366 -0.3188 24941TIP3 H231398 5.314 10.818 3.576 1.2115 -0.4976 2.4740 24942TIP3 OH231399 4.360 7.682 3.581 0.1499 0.3537 0.1297 24942TIP3 H131400 4.327 7.759 3.628 0.5475 1.1878 -0.9151 24942TIP3 H231401 4.442 7.712 3.541 1.9969 -1.4965 2.2217 24943TIP3 OH231402 6.958 4.246 3.218 0.1018 -0.0451 0.7949 24943TIP3 H131403 6.928 4.161 3.251 -1.2849 1.2830 3.1858 24943TIP3 H231404 7.049 4.253 3.250 0.5118 -0.9329 -0.1215 24944TIP3 OH231405 9.517 1.771 10.466 -0.6132 0.3096 0.2938 24944TIP3 H131406 9.552 1.716 10.536 -0.8655 -2.6460 -1.7361 24944TIP3 H231407 9.460 1.833 10.511 1.1495 0.2299 2.9096 24945TIP3 OH231408 4.559 1.111 2.016 0.3543 -0.1076 0.1404 24945TIP3 H131409 4.631 1.110 1.954 -0.7692 1.4495 -1.2991 24945TIP3 H231410 4.526 1.201 2.012 -3.0040 -1.2329 -0.9485 24946TIP3 OH231411 5.419 6.924 1.015 -0.5165 0.4184 -0.3886 24946TIP3 H131412 5.413 7.018 0.999 -1.0383 0.7679 1.6624 24946TIP3 H231413 5.425 6.886 0.927 0.1196 2.3688 -1.2493 24947TIP3 OH231414 10.521 10.917 3.695 1.1746 -0.4168 -0.4924 24947TIP3 H131415 10.544 11.010 3.688 2.2531 -0.7555 -2.2419 24947TIP3 H231416 10.444 10.907 3.639 -0.4482 -0.1946 1.5680 24948TIP3 OH231417 7.607 0.224 3.211 0.0450 -0.0167 -0.1237 24948TIP3 H131418 7.526 0.182 3.239 0.2870 0.4732 1.4414 24948TIP3 H231419 7.606 0.310 3.254 1.6027 -0.2018 0.3626 24949TIP3 OH231420 11.037 10.770 1.483 -0.4059 -0.2831 -0.1472 24949TIP3 H131421 10.960 10.718 1.457 -0.1727 -1.1265 0.7692 24949TIP3 H231422 11.042 10.758 1.578 -1.1970 2.6366 0.3416 24950TIP3 OH231423 7.447 6.916 1.458 -0.1753 -0.0420 0.5468 24950TIP3 H131424 7.355 6.940 1.464 -0.3960 -0.4258 -1.0004 24950TIP3 H231425 7.448 6.829 1.418 0.8707 0.3978 -0.4590 24951TIP3 OH231426 0.879 1.212 2.128 -0.3431 0.0324 -0.1000 24951TIP3 H131427 0.842 1.246 2.047 -2.2444 -0.4674 0.5134 24951TIP3 H231428 0.938 1.282 2.158 0.3173 0.2567 -1.8228 24952TIP3 OH231429 6.687 6.648 13.548 -0.7998 -0.0965 0.0071 24952TIP3 H131430 6.663 6.615 13.635 1.7927 1.0793 1.2517 24952TIP3 H231431 6.684 6.570 13.493 -1.2547 -1.1272 1.4045 24953TIP3 OH231432 3.818 10.768 3.616 0.2484 0.0781 -0.2440 24953TIP3 H131433 3.776 10.700 3.669 -0.4089 0.3790 -0.3659 24953TIP3 H231434 3.866 10.720 3.549 1.6964 -0.3339 1.0426 24954TIP3 OH231435 8.160 3.014 4.805 -0.5735 -0.4305 0.5346 24954TIP3 H131436 8.202 3.082 4.754 -0.2061 -0.5151 0.7218 24954TIP3 H231437 8.226 2.944 4.812 -0.6076 -0.4100 1.1376 24955TIP3 OH231438 3.774 11.586 3.881 0.0063 -0.5172 -0.6060 24955TIP3 H131439 3.726 11.667 3.864 2.3312 1.0582 -0.1270 24955TIP3 H231440 3.745 11.558 3.968 -0.4479 0.0961 -0.5567 24956TIP3 OH231441 5.773 10.394 12.872 0.7762 -0.0321 0.0388 24956TIP3 H131442 5.811 10.430 12.791 1.7715 -1.1108 0.0041 24956TIP3 H231443 5.706 10.458 12.897 -0.5463 -0.3384 -2.3916 24957TIP3 OH231444 3.514 9.432 13.457 0.5426 -0.3341 0.2821 24957TIP3 H131445 3.515 9.524 13.484 -0.0157 0.4815 -2.1930 24957TIP3 H231446 3.582 9.426 13.390 0.6218 -1.7842 0.4491 24958TIP3 OH231447 2.551 7.501 8.532 -0.2082 -0.6834 0.3292 24958TIP3 H131448 2.637 7.493 8.491 -0.2532 -0.0669 0.1012 24958TIP3 H231449 2.548 7.592 8.563 -0.7346 -0.7360 0.4393 24959TIP3 OH231450 8.165 5.695 3.100 0.6659 0.1227 -0.4132 24959TIP3 H131451 8.206 5.630 3.043 0.2606 0.1168 -0.7046 24959TIP3 H231452 8.076 5.705 3.065 0.5503 0.4341 -0.0412 24960TIP3 OH231453 6.932 0.355 1.528 0.1670 0.1564 0.1672 24960TIP3 H131454 6.917 0.385 1.618 0.3335 -0.1795 0.3080 24960TIP3 H231455 7.019 0.314 1.531 0.4805 0.7653 -0.3051 24961TIP3 OH231456 11.185 6.984 3.535 0.0542 0.1134 -0.4671 24961TIP3 H131457 11.134 6.997 3.455 -0.4017 0.0567 -0.1878 24961TIP3 H231458 11.140 6.915 3.582 0.9790 -0.6725 -0.6986 24962TIP3 OH231459 8.844 0.298 13.344 0.1880 -0.1450 -0.0220 24962TIP3 H131460 8.797 0.267 13.266 -2.7634 0.3901 1.3749 24962TIP3 H231461 8.838 0.225 13.406 0.1220 0.3796 0.6019 24963TIP3 OH231462 0.337 3.663 11.643 0.7596 0.1703 1.0306 24963TIP3 H131463 0.393 3.735 11.674 1.0041 -0.3985 1.9511 24963TIP3 H231464 0.249 3.686 11.675 1.1343 -0.7815 2.8841 24964TIP3 OH231465 6.309 10.583 9.037 0.1442 0.0244 0.0481 24964TIP3 H131466 6.342 10.559 8.951 0.7764 0.9005 0.0375 24964TIP3 H231467 6.238 10.520 9.054 -0.2238 0.0609 -1.2543 24965TIP3 OH231468 7.068 7.428 10.523 -0.1853 1.0620 -0.5035 24965TIP3 H131469 7.045 7.437 10.430 -0.9395 -1.0900 -0.5907 24965TIP3 H231470 6.989 7.457 10.570 -0.5438 0.2921 -0.6134 24966TIP3 OH231471 7.116 6.959 4.742 -0.0283 -0.4323 -0.1268 24966TIP3 H131472 7.163 6.935 4.822 -1.5141 -0.2782 0.8342 24966TIP3 H231473 7.036 7.002 4.773 0.0459 0.9903 -1.7235 24967TIP3 OH231474 7.167 1.187 10.409 0.2859 -0.0711 0.3558 24967TIP3 H131475 7.159 1.126 10.336 -1.1226 -0.9807 1.2270 24967TIP3 H231476 7.077 1.210 10.431 0.7199 0.8458 1.2761 24968TIP3 OH231477 8.177 0.986 10.854 0.4238 -0.4647 -0.1751 24968TIP3 H131478 8.195 0.962 10.763 -3.5294 -0.7160 -1.1002 24968TIP3 H231479 8.229 1.064 10.870 2.6674 -1.4914 -1.9630 24969TIP3 OH231480 0.130 10.005 11.187 -0.0021 -0.4257 0.6119 24969TIP3 H131481 0.119 10.099 11.174 -0.3359 -0.3383 1.4576 24969TIP3 H231482 0.074 9.984 11.262 0.0423 -1.3046 0.4104 24970TIP3 OH231483 7.070 8.499 11.807 0.2795 -0.2810 -0.1754 24970TIP3 H131484 7.152 8.544 11.829 0.5236 -1.6691 2.0722 24970TIP3 H231485 7.015 8.568 11.769 1.7568 1.1514 0.1479 24971TIP3 OH231486 8.456 3.213 0.715 0.3415 0.3910 -0.8169 24971TIP3 H131487 8.486 3.231 0.805 -1.1679 -0.2868 -0.1462 24971TIP3 H231488 8.422 3.297 0.685 -2.6131 -0.1254 0.6894 24972TIP3 OH231489 0.702 0.872 4.290 0.8166 -0.3415 -0.0706 24972TIP3 H131490 0.707 0.902 4.381 -0.2922 0.8555 -0.3643 24972TIP3 H231491 0.720 0.779 4.295 3.0276 0.0698 1.0848 24973TIP3 OH231492 4.580 10.907 12.159 0.1358 0.5555 -0.9842 24973TIP3 H131493 4.614 10.822 12.186 0.1946 0.5185 -1.1741 24973TIP3 H231494 4.585 10.961 12.238 0.2087 0.4164 -0.8936 24974TIP3 OH231495 -0.018 1.489 9.892 0.5284 0.0340 0.2988 24974TIP3 H131496 0.049 1.556 9.880 2.2953 -1.7456 -0.2764 24974TIP3 H231497 0.008 1.443 9.972 0.8964 -1.6336 -0.7449 24975TIP3 OH231498 5.767 4.113 12.222 0.6937 -0.2965 0.0374 24975TIP3 H131499 5.826 4.184 12.248 4.8595 -3.0542 -0.9178 24975TIP3 H231500 5.708 4.154 12.159 0.2719 3.0798 2.3336 24976TIP3 OH231501 0.539 10.312 9.059 -0.4218 -0.2224 -0.2625 24976TIP3 H131502 0.622 10.269 9.080 0.7120 1.0891 -1.8804 24976TIP3 H231503 0.486 10.244 9.019 0.3808 -0.7429 -0.4524 24977TIP3 OH231504 3.582 0.572 9.830 -0.0433 -0.0612 0.1323 24977TIP3 H131505 3.509 0.629 9.805 0.4053 0.8796 0.9210 24977TIP3 H231506 3.607 0.602 9.917 1.9586 0.3280 -0.5382 24978TIP3 OH231507 2.254 11.436 2.737 0.1117 -0.2114 0.0959 24978TIP3 H131508 2.294 11.483 2.811 0.0335 -0.1354 0.0907 24978TIP3 H231509 2.161 11.432 2.760 0.2564 -1.1876 0.5382 24979TIP3 OH231510 10.721 10.691 12.844 -0.0490 0.1883 -0.1450 24979TIP3 H131511 10.754 10.646 12.921 0.5319 0.6278 -0.1273 24979TIP3 H231512 10.731 10.784 12.865 -1.9532 0.3629 0.1394 24980TIP3 OH231513 10.334 6.828 11.884 0.0445 0.2219 -0.4967 24980TIP3 H131514 10.337 6.738 11.916 -0.6618 -0.1043 -1.3004 24980TIP3 H231515 10.281 6.824 11.805 0.0091 1.3498 -0.5568 24981TIP3 OH231516 3.851 3.459 0.811 0.2718 0.3333 -0.3351 24981TIP3 H131517 3.842 3.370 0.846 -0.0532 0.8057 0.8392 24981TIP3 H231518 3.873 3.512 0.887 -0.3539 1.3939 -0.8751 24982TIP3 OH231519 1.166 4.252 12.461 0.0705 0.5538 0.3147 24982TIP3 H131520 1.195 4.173 12.417 1.4097 1.0537 0.2654 24982TIP3 H231521 1.171 4.231 12.554 -0.5302 0.2590 0.2817 24983TIP3 OH231522 11.628 1.627 11.342 -0.7480 -0.4736 -0.4752 24983TIP3 H131523 11.671 1.644 11.426 -0.8263 -1.2837 -0.2653 24983TIP3 H231524 11.539 1.660 11.354 -0.3622 0.7162 -0.7296 24984TIP3 OH231525 7.037 0.944 8.753 0.6028 0.0606 -0.4661 24984TIP3 H131526 7.020 0.945 8.658 0.3232 0.3794 -0.4147 24984TIP3 H231527 7.132 0.932 8.760 0.5091 -0.9512 -0.7697 24985TIP3 OH231528 5.708 6.593 10.929 -0.2447 -0.1482 0.0279 24985TIP3 H131529 5.723 6.595 10.834 -1.2181 0.6506 -0.1155 24985TIP3 H231530 5.796 6.594 10.966 0.1770 -1.3711 -0.8684 24986TIP3 OH231531 7.748 7.425 13.110 -0.5871 -0.5867 -0.2504 24986TIP3 H131532 7.667 7.475 13.122 0.5728 1.4376 -0.2874 24986TIP3 H231533 7.764 7.429 13.015 0.2420 0.2610 -0.0953 24987TIP3 OH231534 3.738 10.525 0.653 0.1739 0.1754 -0.0597 24987TIP3 H131535 3.686 10.604 0.635 -0.9039 -0.7527 -1.2324 24987TIP3 H231536 3.780 10.542 0.737 -0.0522 1.9842 -0.2797 24988TIP3 OH231537 2.659 3.958 2.485 0.5727 -0.1936 0.1682 24988TIP3 H131538 2.637 4.049 2.506 0.2205 -0.1104 -0.5122 24988TIP3 H231539 2.745 3.945 2.524 1.2379 0.8646 -0.8690 24989TIP3 OH231540 3.077 3.404 3.941 -0.0072 -0.2713 0.6182 24989TIP3 H131541 3.097 3.470 3.875 1.3097 -0.8415 0.3994 24989TIP3 H231542 2.982 3.403 3.947 -0.1733 -0.3456 -1.4325 24990TIP3 OH231543 9.531 11.365 11.189 0.7028 0.1816 0.6158 24990TIP3 H131544 9.620 11.357 11.225 1.4041 -0.2709 -1.1227 24990TIP3 H231545 9.544 11.375 11.095 -1.1002 0.1436 0.3311 24991TIP3 OH231546 6.094 1.811 12.961 0.2093 0.0346 -0.0707 24991TIP3 H131547 6.179 1.853 12.976 0.2457 -0.1430 0.2132 24991TIP3 H231548 6.096 1.786 12.868 0.4599 0.0426 -0.0675 24992TIP3 OH231549 3.676 9.386 10.154 0.6718 0.6968 -0.1127 24992TIP3 H131550 3.621 9.319 10.113 1.4522 0.4584 -0.8101 24992TIP3 H231551 3.736 9.337 10.211 1.6860 0.7014 -1.1279 24993TIP3 OH231552 3.034 0.463 11.723 -0.0215 -0.3244 -0.2014 24993TIP3 H131553 3.096 0.520 11.678 -0.3776 -0.4540 -0.8669 24993TIP3 H231554 3.054 0.475 11.816 -0.0939 0.8903 -0.3251 24994TIP3 OH231555 4.526 5.165 4.223 0.2739 -0.2863 -0.0088 24994TIP3 H131556 4.606 5.216 4.219 -1.1545 2.0654 -0.5131 24994TIP3 H231557 4.483 5.181 4.139 -1.3007 -0.4614 0.7213 24995TIP3 OH231558 11.467 8.834 11.733 0.3458 -0.4393 -0.0615 24995TIP3 H131559 11.467 8.777 11.810 -1.4780 -0.6651 -0.1723 24995TIP3 H231560 11.512 8.783 11.666 1.3679 -0.5124 0.6617 24996TIP3 OH231561 3.314 8.579 2.112 -0.0380 0.3570 -0.4968 24996TIP3 H131562 3.368 8.542 2.043 1.3941 -2.1630 1.7953 24996TIP3 H231563 3.348 8.668 2.124 0.2256 0.5594 -2.3655 24997TIP3 OH231564 11.155 7.528 0.658 -0.3804 0.2308 0.1788 24997TIP3 H131565 11.204 7.473 0.719 -0.4345 1.3664 1.2865 24997TIP3 H231566 11.131 7.605 0.710 0.5638 1.7814 -1.5936 24998TIP3 OH231567 9.622 10.137 2.777 -0.3467 -0.2809 -0.0942 24998TIP3 H131568 9.562 10.113 2.848 -0.5132 -0.1782 -0.2001 24998TIP3 H231569 9.672 10.210 2.811 -0.1899 -0.4501 0.0431 24999TIP3 OH231570 10.379 7.139 2.259 -0.1434 -0.3448 0.9340 24999TIP3 H131571 10.434 7.101 2.191 1.0719 1.3789 0.8832 24999TIP3 H231572 10.298 7.164 2.213 -0.4593 -1.6751 0.7305 25000TIP3 OH231573 2.546 9.503 9.049 0.2529 0.1352 -0.3871 25000TIP3 H131574 2.615 9.481 8.986 0.5673 0.1723 -0.0615 25000TIP3 H231575 2.594 9.522 9.130 -0.1309 0.3455 -0.2106 25001TIP3 OH231576 8.044 0.553 11.760 -0.2516 -0.1320 -0.1058 25001TIP3 H131577 8.002 0.639 11.759 1.7731 0.9351 0.7707 25001TIP3 H231578 8.075 0.541 11.670 0.1714 0.4539 -0.0458 25002TIP3 OH231579 11.313 1.117 1.998 -0.3729 -0.1212 -0.0419 25002TIP3 H131580 11.342 1.161 2.079 0.1186 -2.0492 0.8751 25002TIP3 H231581 11.217 1.117 2.004 -0.3336 -0.4769 0.6824 25003TIP3 OH231582 9.454 4.450 11.075 0.3111 -0.7489 -0.5667 25003TIP3 H131583 9.437 4.521 11.014 0.8997 0.2618 0.4176 25003TIP3 H231584 9.370 4.405 11.083 0.2870 -1.0715 -2.3010 25004TIP3 OH231585 10.649 0.181 3.914 0.3922 0.0172 -0.1968 25004TIP3 H131586 10.706 0.104 3.925 1.5804 0.8783 -0.1763 25004TIP3 H231587 10.598 0.161 3.836 0.0425 -1.1722 0.2982 25005TIP3 OH231588 9.486 1.544 13.021 -0.3678 -0.3036 -0.1024 25005TIP3 H131589 9.508 1.530 12.929 1.7780 -0.5210 0.3909 25005TIP3 H231590 9.497 1.458 13.062 -1.2085 -0.1911 0.3766 25006TIP3 OH231591 1.598 1.122 0.871 0.0519 -0.5429 -0.1117 25006TIP3 H131592 1.527 1.088 0.927 -0.6009 1.0177 0.0651 25006TIP3 H231593 1.636 1.193 0.923 0.8802 -0.5107 -0.7642 25007TIP3 OH231594 3.260 1.886 12.927 0.4425 0.1464 0.7665 25007TIP3 H131595 3.327 1.848 12.984 0.7907 1.8437 1.5662 25007TIP3 H231596 3.298 1.969 12.899 -0.8523 0.5872 0.2635 25008TIP3 OH231597 1.813 11.187 8.912 0.5696 -0.0802 -0.2544 25008TIP3 H131598 1.787 11.227 8.829 -0.7853 1.6819 0.9555 25008TIP3 H231599 1.753 11.112 8.922 0.6312 -0.2012 -0.7729 25009TIP3 OH231600 3.372 4.411 2.529 -0.4390 -0.7271 -0.0307 25009TIP3 H131601 3.317 4.444 2.601 -1.9174 0.8571 -1.7608 25009TIP3 H231602 3.457 4.394 2.569 -0.6039 2.0100 1.7403 25010TIP3 OH231603 3.435 6.304 0.037 0.1664 0.2188 0.2774 25010TIP3 H131604 3.386 6.317 0.118 1.1375 0.9934 0.7553 25010TIP3 H231605 3.375 6.333 -0.032 0.4650 2.6333 0.9574 25011TIP3 OH231606 1.252 9.940 10.071 0.2430 -0.4106 0.1208 25011TIP3 H131607 1.158 9.921 10.068 0.5540 -1.9769 -1.6314 25011TIP3 H231608 1.265 10.003 10.000 0.8264 -2.1534 -1.4203 25012TIP3 OH231609 4.347 10.403 9.079 -0.2796 0.8490 -0.0785 25012TIP3 H131610 4.326 10.332 9.017 0.8163 1.5599 -1.3189 25012TIP3 H231611 4.274 10.402 9.141 0.1239 -1.9464 0.5043 25013TIP3 OH231612 0.902 0.371 11.755 0.0866 -0.2731 -0.6038 25013TIP3 H131613 0.950 0.449 11.726 -0.9587 1.1314 1.2154 25013TIP3 H231614 0.811 0.392 11.739 -0.5072 0.3058 2.7775 25014TIP3 OH231615 7.309 6.790 11.226 0.1358 -0.0334 0.1885 25014TIP3 H131616 7.221 6.761 11.201 -0.0106 0.7068 -0.2032 25014TIP3 H231617 7.344 6.830 11.146 0.5016 0.4402 0.5816 25015TIP3 OH231618 3.883 3.571 2.789 -0.3958 0.0080 0.1508 25015TIP3 H131619 3.862 3.552 2.698 -0.0956 0.3957 0.0010 25015TIP3 H231620 3.964 3.621 2.785 0.5176 -1.3705 0.7140 25016TIP3 OH231621 6.815 3.887 0.150 -0.7870 0.0282 -0.1516 25016TIP3 H131622 6.790 3.959 0.091 -2.2817 0.1354 0.5442 25016TIP3 H231623 6.778 3.809 0.109 1.2558 -0.4739 -1.1599 25017TIP3 OH231624 2.040 7.912 3.001 -0.3447 -0.0312 -0.3515 25017TIP3 H131625 2.002 7.839 3.049 -1.5067 0.5893 -0.2900 25017TIP3 H231626 2.112 7.943 3.056 1.2873 -2.1561 -1.1554 25018TIP3 OH231627 3.756 10.203 1.301 0.4810 -0.1819 -0.2187 25018TIP3 H131628 3.685 10.212 1.238 0.6569 -0.0106 -0.3961 25018TIP3 H231629 3.739 10.270 1.367 0.3162 -0.3373 -0.1036 25019TIP3 OH231630 1.057 7.085 2.693 -0.4646 -0.0035 -0.5292 25019TIP3 H131631 1.103 7.169 2.699 -0.6878 0.0572 0.7442 25019TIP3 H231632 1.069 7.046 2.780 0.2449 -1.6270 -1.3176 25020TIP3 OH231633 5.118 2.702 9.242 -0.3539 -0.7149 -0.5780 25020TIP3 H131634 5.087 2.678 9.155 2.0241 -2.8385 -0.9451 25020TIP3 H231635 5.050 2.670 9.301 -1.1209 -0.9528 -1.5623 25021TIP3 OH231636 7.307 3.638 3.185 -0.3439 -0.2908 0.3761 25021TIP3 H131637 7.330 3.703 3.118 -1.9606 0.8311 0.8595 25021TIP3 H231638 7.276 3.562 3.135 1.7875 -0.8498 -0.2018 25022TIP3 OH231639 1.367 1.943 11.229 -0.4309 0.2309 0.0130 25022TIP3 H131640 1.422 1.953 11.152 1.5072 -1.6938 1.0666 25022TIP3 H231641 1.314 1.865 11.212 0.0476 -0.2374 0.6416 25023TIP3 OH231642 7.222 9.784 8.409 0.1135 -0.2446 0.2925 25023TIP3 H131643 7.276 9.833 8.348 -0.0796 -0.2836 0.0873 25023TIP3 H231644 7.136 9.781 8.367 -0.4269 1.0176 1.2308 25024TIP3 OH231645 9.666 10.441 10.204 -0.4836 -0.1804 0.8113 25024TIP3 H131646 9.649 10.414 10.114 0.0373 -0.9193 0.9266 25024TIP3 H231647 9.623 10.526 10.212 1.9549 1.3393 -1.0152 25025TIP3 OH231648 1.496 2.551 8.924 -0.0092 -0.2614 0.5472 25025TIP3 H131649 1.591 2.548 8.935 0.4418 0.6656 -2.2400 25025TIP3 H231650 1.469 2.459 8.923 1.2418 -0.6558 -0.9354 25026TIP3 OH231651 5.588 9.005 9.914 0.8596 -0.0105 -0.2760 25026TIP3 H131652 5.571 8.928 9.861 -0.1622 1.1842 -1.7711 25026TIP3 H231653 5.522 9.003 9.983 0.9967 -0.5937 -0.1624 25027TIP3 OH231654 6.403 0.245 0.236 0.1526 0.0748 -0.1403 25027TIP3 H131655 6.407 0.275 0.145 -2.5049 1.5845 0.1393 25027TIP3 H231656 6.382 0.324 0.286 -0.0436 -1.0294 1.6034 25028TIP3 OH231657 11.240 8.496 12.044 -0.0165 -0.2466 0.0010 25028TIP3 H131658 11.239 8.558 11.971 -0.5766 -0.4097 -0.1321 25028TIP3 H231659 11.217 8.548 12.121 0.5729 -0.0751 0.0682 25029TIP3 OH231660 9.575 5.868 1.893 -0.3129 -0.0129 -0.2335 25029TIP3 H131661 9.510 5.938 1.893 0.1507 0.4199 0.1612 25029TIP3 H231662 9.609 5.866 1.982 -1.2689 -1.6388 0.1252 25030TIP3 OH231663 7.149 10.008 9.142 -0.1786 0.0739 0.4415 25030TIP3 H131664 7.216 10.072 9.165 0.8362 -0.6553 -0.4220 25030TIP3 H231665 7.066 10.051 9.167 0.5709 1.0553 1.3417 25031TIP3 OH231666 8.773 10.230 12.255 -1.1377 0.2888 0.2247 25031TIP3 H131667 8.778 10.258 12.347 -0.1586 0.0569 0.2460 25031TIP3 H231668 8.826 10.151 12.251 -0.0790 1.0283 -0.8130 25032TIP3 OH231669 1.378 3.680 0.140 0.6062 0.4569 0.5567 25032TIP3 H131670 1.471 3.658 0.140 0.5825 0.3283 1.2167 25032TIP3 H231671 1.334 3.596 0.143 0.4862 0.5386 1.2111 25033TIP3 OH231672 7.985 9.310 1.336 0.0820 -0.1339 0.3358 25033TIP3 H131673 7.901 9.338 1.374 0.4735 1.0269 0.3858 25033TIP3 H231674 7.986 9.215 1.348 0.0448 0.1319 2.9429 25034TIP3 OH231675 3.969 9.451 10.415 -0.2280 -0.1134 0.6217 25034TIP3 H131676 3.941 9.385 10.353 -2.2536 -0.2266 1.5870 25034TIP3 H231677 3.928 9.532 10.385 -0.1783 0.0880 1.0783 25035TIP3 OH231678 8.782 2.125 8.898 0.3778 -0.6126 -0.2418 25035TIP3 H131679 8.775 2.208 8.851 0.2835 -0.0793 0.6915 25035TIP3 H231680 8.712 2.071 8.863 2.1580 -1.3757 -2.9210 25036TIP3 OH231681 5.990 8.668 10.204 -0.4630 -0.2145 -0.3159 25036TIP3 H131682 5.912 8.703 10.162 -0.7160 -2.0867 -1.5039 25036TIP3 H231683 5.966 8.579 10.230 0.9089 -0.4246 0.3243 25037TIP3 OH231684 1.886 7.952 13.579 0.3096 0.4662 0.3209 25037TIP3 H131685 1.840 7.875 13.546 -0.6996 0.0180 2.5696 25037TIP3 H231686 1.971 7.918 13.610 -0.2544 0.1330 1.5939 25038TIP3 OH231687 0.775 3.387 4.418 -0.1435 -0.2454 0.4024 25038TIP3 H131688 0.700 3.330 4.437 -0.8062 0.3407 -0.3828 25038TIP3 H231689 0.764 3.462 4.476 -1.9347 1.3416 -1.8110 25039TIP3 OH231690 2.931 3.400 12.175 0.0983 0.3989 0.0842 25039TIP3 H131691 2.891 3.353 12.102 2.0362 0.8356 -1.3299 25039TIP3 H231692 2.906 3.349 12.252 -1.9766 -0.0867 -0.8307 25040TIP3 OH231693 3.485 1.474 2.950 -0.7465 0.0229 0.0210 25040TIP3 H131694 3.498 1.379 2.944 -1.2267 0.0274 -1.7912 25040TIP3 H231695 3.563 1.512 2.910 -1.1874 0.3439 -0.5482 25041TIP3 OH231696 4.761 7.388 11.542 -0.1899 0.1034 -0.0074 25041TIP3 H131697 4.727 7.304 11.511 0.7413 -0.1171 -0.5005 25041TIP3 H231698 4.817 7.418 11.470 1.0296 0.1989 0.9493 25042TIP3 OH231699 5.588 5.623 1.102 0.1263 1.3422 -0.2880 25042TIP3 H131700 5.562 5.710 1.133 -0.3387 1.1654 -0.1628 25042TIP3 H231701 5.675 5.609 1.139 0.1045 1.6603 -0.1152 25043TIP3 OH231702 5.861 11.457 3.182 0.0298 0.0149 0.3611 25043TIP3 H131703 5.885 11.430 3.270 -0.4474 -1.1263 0.1518 25043TIP3 H231704 5.790 11.520 3.196 1.8325 2.0548 0.8883 25044TIP3 OH231705 7.852 3.270 11.238 -0.1957 0.2348 0.6136 25044TIP3 H131706 7.834 3.248 11.329 -0.7354 -3.0368 -0.1632 25044TIP3 H231707 7.914 3.204 11.209 -0.2878 0.9872 -1.5000 25045TIP3 OH231708 4.744 0.486 4.089 -0.3722 -0.1848 0.5911 25045TIP3 H131709 4.835 0.456 4.082 -0.6513 -0.8291 -0.4675 25045TIP3 H231710 4.692 0.406 4.089 -1.0985 0.2139 -1.8417 25046TIP3 OH231711 4.744 1.056 13.431 -0.0188 -0.6396 -0.3017 25046TIP3 H131712 4.707 1.143 13.415 5.0602 1.9052 -0.3838 25046TIP3 H231713 4.785 1.032 13.348 -0.5233 -2.7301 0.0116 25047TIP3 OH231714 2.198 1.557 3.499 0.1689 0.3507 -0.1713 25047TIP3 H131715 2.252 1.625 3.459 2.0064 0.5058 2.2971 25047TIP3 H231716 2.231 1.475 3.463 -0.5130 0.6102 -1.4411 25048TIP3 OH231717 3.925 4.218 11.774 0.0980 0.0766 0.9747 25048TIP3 H131718 3.843 4.245 11.816 0.6266 -0.7192 2.5827 25048TIP3 H231719 3.981 4.190 11.846 0.4750 -2.9198 -0.3592 25049TIP3 OH231720 0.686 3.888 3.941 -0.4980 -0.4789 0.3470 25049TIP3 H131721 0.702 3.863 4.032 4.3309 -0.6620 -0.2671 25049TIP3 H231722 0.725 3.817 3.890 -1.1441 0.6580 -1.8240 25050TIP3 OH231723 6.136 3.921 13.131 0.0723 0.0133 0.0947 25050TIP3 H131724 6.091 3.989 13.081 2.5396 1.9561 0.3236 25050TIP3 H231725 6.184 3.968 13.199 -1.3105 -2.3444 2.9564 25051TIP3 OH231726 2.873 8.900 11.865 -0.0902 -0.2832 0.4723 25051TIP3 H131727 2.854 8.915 11.772 -0.9205 -0.3985 0.6230 25051TIP3 H231728 2.789 8.909 11.909 0.6172 1.8513 1.5008 25052TIP3 OH231729 0.037 8.782 4.630 -0.6839 -0.1146 0.0330 25052TIP3 H131730 0.112 8.755 4.683 -0.4393 1.9632 0.8522 25052TIP3 H231731 0.077 8.819 4.551 -0.5180 3.2857 1.4901 25053TIP3 OH231732 2.898 7.430 4.299 0.1632 -0.4821 -0.4837 25053TIP3 H131733 2.983 7.457 4.264 0.4360 0.2381 0.6709 25053TIP3 H231734 2.912 7.426 4.394 -1.3376 0.5189 -0.1961 25054TIP3 OH231735 3.295 8.100 12.938 -0.0679 -0.4500 -0.2091 25054TIP3 H131736 3.305 8.060 12.852 -1.0360 -0.4458 -0.3305 25054TIP3 H231737 3.297 8.027 12.999 -1.5502 -0.6845 -0.4084 25055TIP3 OH231738 6.628 7.834 4.048 0.3513 0.5349 0.3833 25055TIP3 H131739 6.646 7.780 4.125 1.0556 0.7719 0.3967 25055TIP3 H231740 6.705 7.890 4.040 0.8869 -0.3510 -1.2259 25056TIP3 OH231741 7.929 9.773 0.802 0.3750 -0.1477 -0.3151 25056TIP3 H131742 7.980 9.710 0.752 1.6242 1.6767 -1.4996 25056TIP3 H231743 7.897 9.834 0.736 -0.6839 0.5334 0.7877 25057TIP3 OH231744 0.155 0.096 3.442 0.0521 0.3946 0.1798 25057TIP3 H131745 0.230 0.038 3.431 0.9541 1.8922 -2.4649 25057TIP3 H231746 0.186 0.162 3.504 0.6901 0.5902 -0.3349 25058TIP3 OH231747 3.961 8.508 12.108 0.1415 -0.2900 0.5052 25058TIP3 H131748 3.977 8.596 12.074 0.2644 -0.1319 0.9679 25058TIP3 H231749 3.866 8.496 12.101 -0.0737 0.4789 1.8739 25059TIP3 OH231750 10.278 11.449 1.367 -0.0303 0.4567 0.1854 25059TIP3 H131751 10.204 11.413 1.416 0.2139 -1.4741 -0.7580 25059TIP3 H231752 10.239 11.518 1.313 -1.0464 -0.1377 0.1234 25060TIP3 OH231753 1.977 7.855 0.487 -0.1231 0.3205 0.6222 25060TIP3 H131754 1.920 7.932 0.485 -0.5040 0.0682 -1.8549 25060TIP3 H231755 1.919 7.783 0.514 -0.4852 0.4329 0.1631 25061TIP3 OH231756 1.549 2.303 9.340 -0.0947 -0.0323 -0.1197 25061TIP3 H131757 1.615 2.329 9.405 -1.2220 -0.8149 1.4103 25061TIP3 H231758 1.493 2.379 9.331 -1.5710 -0.7705 2.0125 25062TIP3 OH231759 2.225 1.477 10.386 0.4767 -0.0031 -0.4584 25062TIP3 H131760 2.314 1.491 10.355 0.2339 -0.2843 -1.3180 25062TIP3 H231761 2.202 1.558 10.432 1.6677 -0.4605 1.0332 25063TIP3 OH231762 5.191 9.442 11.787 0.7694 0.2964 -0.0526 25063TIP3 H131763 5.210 9.417 11.878 -1.2558 1.8194 0.8820 25063TIP3 H231764 5.212 9.536 11.784 1.1667 0.1840 -1.2853 25064TIP3 OH231765 7.059 10.579 3.733 -0.2778 -0.5465 0.0764 25064TIP3 H131766 7.047 10.642 3.662 -1.2274 -0.7361 0.0591 25064TIP3 H231767 7.143 10.537 3.714 0.3127 0.6079 0.0151 25065TIP3 OH231768 10.132 10.209 4.688 -0.0362 0.1676 0.3024 25065TIP3 H131769 10.074 10.286 4.689 -1.7334 -0.9901 -1.3559 25065TIP3 H231770 10.207 10.238 4.636 -0.2799 0.9417 0.3560 25066TIP3 OH231771 6.132 10.522 3.826 0.5081 -0.3605 -0.1767 25066TIP3 H131772 6.156 10.610 3.854 2.0293 -0.6120 -0.5843 25066TIP3 H231773 6.086 10.534 3.743 -1.0585 0.1560 0.7263 25067TIP3 OH231774 3.998 9.828 4.274 0.4324 -0.5669 0.3631 25067TIP3 H131775 4.029 9.742 4.303 -1.8427 -2.3465 -1.9879 25067TIP3 H231776 3.995 9.821 4.178 -1.8334 1.3748 0.2077 25068TIP3 OH231777 5.029 10.590 12.390 -0.5271 0.6039 0.3699 25068TIP3 H131778 5.064 10.515 12.438 1.8571 0.3240 -1.5996 25068TIP3 H231779 5.106 10.638 12.360 -1.8750 1.3358 -2.2367 25069TIP3 OH231780 11.512 8.867 9.679 -0.3229 -0.0768 0.2488 25069TIP3 H131781 11.574 8.933 9.711 0.2383 -0.4397 -0.0804 25069TIP3 H231782 11.428 8.892 9.718 0.1178 0.1578 1.0778 25070TIP3 OH231783 3.451 7.495 12.659 -0.2673 0.0229 0.0935 25070TIP3 H131784 3.413 7.437 12.725 -1.4031 1.8111 1.0841 25070TIP3 H231785 3.396 7.483 12.582 -1.8730 1.3064 0.9762 25071TIP3 OH231786 3.247 1.552 2.804 -0.0113 0.6378 0.4551 25071TIP3 H131787 3.188 1.591 2.868 0.6248 2.2397 0.1032 25071TIP3 H231788 3.306 1.497 2.856 -1.7662 -1.0029 0.8066 25072TIP3 OH231789 7.743 9.066 1.540 -0.2659 0.6629 -0.8006 25072TIP3 H131790 7.809 9.021 1.592 0.7509 1.1961 -1.6025 25072TIP3 H231791 7.759 9.036 1.450 -0.6055 1.3951 -1.1112 25073TIP3 OH231792 2.828 7.571 13.118 0.4684 -0.0388 -0.1662 25073TIP3 H131793 2.917 7.597 13.094 0.0748 -0.5259 -2.4571 25073TIP3 H231794 2.828 7.568 13.213 2.3029 2.0150 -0.0282 25074TIP3 OH231795 7.096 3.088 11.455 0.7752 0.3549 -0.6123 25074TIP3 H131796 7.052 3.155 11.403 -1.6093 -1.3761 -0.9797 25074TIP3 H231797 7.111 3.016 11.394 -0.5918 -1.0749 0.6405 25075TIP3 OH231798 2.098 9.481 8.296 -0.3948 0.0689 -0.7656 25075TIP3 H131799 2.133 9.392 8.307 -0.8109 -0.2126 -1.5791 25075TIP3 H231800 2.040 9.494 8.371 2.1395 0.9217 1.1571 25076TIP3 OH231801 3.085 5.983 13.101 0.1620 -0.0959 -0.6345 25076TIP3 H131802 3.016 5.932 13.058 0.8312 0.3729 -2.3317 25076TIP3 H231803 3.064 6.074 13.080 0.8529 0.1075 -0.4632 25077TIP3 OH231804 11.243 3.697 11.786 -0.4587 -0.3198 -0.2231 25077TIP3 H131805 11.168 3.657 11.832 1.2698 -1.4609 1.7945 25077TIP3 H231806 11.320 3.662 11.832 1.3073 1.3995 -1.7312 25078TIP3 OH231807 0.912 0.585 10.656 0.0933 -0.3161 0.3235 25078TIP3 H131808 0.918 0.555 10.747 1.5378 -0.6530 0.1436 25078TIP3 H231809 0.884 0.507 10.608 0.2624 -0.3854 0.3398 25079TIP3 OH231810 2.272 10.216 9.090 0.7303 0.2150 0.7617 25079TIP3 H131811 2.367 10.212 9.077 0.4871 -2.0687 -0.9204 25079TIP3 H231812 2.236 10.240 9.005 -0.2274 0.7793 1.3052 25080TIP3 OH231813 5.941 7.072 12.792 -0.4797 0.3855 -0.6448 25080TIP3 H131814 5.948 7.023 12.874 -0.4836 1.2188 -0.1325 25080TIP3 H231815 6.029 7.071 12.756 -0.4427 0.1449 -0.5491 25081TIP3 OH231816 2.589 8.181 9.330 0.4496 0.2510 -0.2627 25081TIP3 H131817 2.667 8.135 9.301 0.5098 0.6512 -0.7475 25081TIP3 H231818 2.527 8.112 9.351 0.7724 -0.0616 -0.3317 25082TIP3 OH231819 0.408 7.911 12.747 -0.0099 -0.3312 0.2244 25082TIP3 H131820 0.377 7.881 12.662 -0.1194 -0.2252 0.2270 25082TIP3 H231821 0.329 7.919 12.800 0.2086 -2.2906 0.9434 25083TIP3 OH231822 10.810 0.961 2.328 -0.0692 -0.2476 0.1365 25083TIP3 H131823 10.759 1.041 2.337 -1.1625 -0.9700 0.6717 25083TIP3 H231824 10.877 0.967 2.395 -1.6185 -0.8184 1.8141 25084TIP3 OH231825 11.624 8.258 4.217 0.1138 0.4006 -0.5593 25084TIP3 H131826 11.551 8.256 4.155 -0.2838 -1.6476 -0.0695 25084TIP3 H231827 11.691 8.310 4.173 -1.2437 1.4690 -1.4429 25085TIP3 OH231828 8.027 1.750 1.663 0.4169 0.0712 -0.1645 25085TIP3 H131829 8.081 1.726 1.739 0.9035 0.3085 -0.4277 25085TIP3 H231830 7.947 1.698 1.673 -0.1318 1.1048 1.2553 25086TIP3 OH231831 8.635 0.936 10.004 -0.5073 -0.4887 0.1451 25086TIP3 H131832 8.554 0.903 9.964 -0.7025 -1.8024 1.5383 25086TIP3 H231833 8.641 0.889 10.087 0.6652 1.0547 0.9769 25087TIP3 OH231834 8.802 0.639 12.969 0.1765 0.2805 0.4636 25087TIP3 H131835 8.810 0.665 12.877 1.6116 0.0465 0.4998 25087TIP3 H231836 8.862 0.565 12.979 -0.6547 -0.3038 1.3819 25088TIP3 OH231837 3.027 3.296 10.618 -0.3878 -0.9629 -0.0168 25088TIP3 H131838 2.983 3.211 10.629 -0.8446 -0.7884 -0.4993 25088TIP3 H231839 2.959 3.360 10.637 0.2837 -0.6964 1.6265 25089TIP3 OH231840 2.383 1.103 11.135 -0.6633 -0.2655 -0.3612 25089TIP3 H131841 2.431 1.173 11.179 -1.2057 0.0418 -0.2642 25089TIP3 H231842 2.302 1.094 11.184 -0.6710 -0.8471 -0.4765 25090TIP3 OH231843 4.255 7.774 11.210 0.4126 -0.2377 0.8142 25090TIP3 H131844 4.213 7.765 11.295 -0.6156 -1.4017 0.2152 25090TIP3 H231845 4.246 7.688 11.169 0.6441 0.3666 -0.5858 25091TIP3 OH231846 1.277 10.425 12.180 0.1770 0.4263 -0.2311 25091TIP3 H131847 1.273 10.518 12.158 0.2714 0.6217 0.5403 25091TIP3 H231848 1.328 10.422 12.261 1.4000 -0.4302 -0.9911 25092TIP3 OH231849 5.138 2.993 12.858 0.1489 -0.6939 -0.2603 25092TIP3 H131850 5.113 2.968 12.769 -0.2665 2.3498 -1.1144 25092TIP3 H231851 5.233 3.005 12.854 0.0442 0.0681 -0.4707 25093TIP3 OH231852 9.639 6.584 1.532 -0.0492 -0.3146 -0.7443 25093TIP3 H131853 9.646 6.563 1.439 1.8008 1.3583 -1.0605 25093TIP3 H231854 9.730 6.590 1.562 -0.4509 2.9781 0.1926 25094TIP3 OH231855 3.707 4.838 13.438 0.5202 -0.6383 0.5208 25094TIP3 H131856 3.744 4.906 13.383 -1.0245 -0.3793 -0.2599 25094TIP3 H231857 3.653 4.886 13.502 -0.7046 -1.0954 -0.1339 25095TIP3 OH231858 2.977 4.139 1.751 0.1081 -0.8835 -0.3582 25095TIP3 H131859 2.990 4.141 1.656 -0.2020 -2.9810 -0.5059 25095TIP3 H231860 3.065 4.123 1.787 0.8772 3.1632 0.0564 25096TIP3 OH231861 3.249 8.511 0.647 0.4383 -0.4798 -0.1501 25096TIP3 H131862 3.257 8.431 0.595 0.0471 -3.0903 3.4188 25096TIP3 H231863 3.324 8.509 0.706 0.3272 1.7405 0.1257 25097TIP3 OH231864 3.023 8.955 1.319 0.3586 -1.1324 0.4776 25097TIP3 H131865 3.104 9.005 1.327 0.5086 -1.4453 0.9717 25097TIP3 H231866 2.962 8.998 1.378 -0.2465 -0.1218 -0.8312 25098TIP3 OH231867 1.511 8.531 10.718 -0.6287 0.6008 0.3502 25098TIP3 H131868 1.488 8.515 10.627 -0.3603 -0.5093 0.4573 25098TIP3 H231869 1.550 8.618 10.718 0.2015 0.2534 -0.7543 25099TIP3 OH231870 0.974 6.973 0.614 0.0382 -0.0031 -0.0399 25099TIP3 H131871 0.978 6.977 0.518 3.0836 -0.2957 -0.0238 25099TIP3 H231872 1.005 6.885 0.636 -0.0695 0.2536 1.2422 25100TIP3 OH231873 8.797 0.749 1.785 0.0038 -0.2453 0.3694 25100TIP3 H131874 8.758 0.835 1.805 2.2365 1.0336 -0.3866 25100TIP3 H231875 8.764 0.691 1.854 -0.8087 1.4557 1.4867 25101TIP3 OH231876 6.665 2.664 12.809 0.0352 -0.1903 0.3496 25101TIP3 H131877 6.570 2.666 12.805 0.0390 0.5053 0.3897 25101TIP3 H231878 6.688 2.571 12.812 -0.6180 -0.3668 -0.0959 25102TIP3 OH231879 0.191 10.484 4.322 -0.1890 0.0051 -0.1104 25102TIP3 H131880 0.224 10.548 4.259 -0.6475 0.2164 -0.1322 25102TIP3 H231881 0.097 10.496 4.323 -0.2965 -0.7788 -0.2280 25103TIP3 OH231882 4.869 4.219 12.452 -0.4874 0.2615 0.2051 25103TIP3 H131883 4.957 4.184 12.442 -0.3215 0.8353 -0.4771 25103TIP3 H231884 4.871 4.266 12.535 -0.6251 -1.0454 0.9765 25104TIP3 OH231885 1.979 1.505 2.974 0.3271 -0.0070 -0.4451 25104TIP3 H131886 1.917 1.563 2.928 0.2801 1.8387 1.7304 25104TIP3 H231887 2.023 1.563 3.036 3.2389 -1.5767 -0.9019 25105TIP3 OH231888 3.963 6.282 9.725 -0.1530 -0.3874 0.1002 25105TIP3 H131889 4.045 6.245 9.691 0.4196 -0.7916 1.8443 25105TIP3 H231890 3.967 6.374 9.700 0.6129 -0.4995 -0.2299 25106TIP3 OH231891 11.102 10.092 9.399 0.1850 -0.2100 -0.1671 25106TIP3 H131892 11.034 10.152 9.431 -2.6585 -2.6501 -1.2269 25106TIP3 H231893 11.178 10.112 9.454 -1.7325 1.7888 2.0132 25107TIP3 OH231894 8.290 10.151 4.154 -0.8957 1.0481 -0.2052 25107TIP3 H131895 8.201 10.150 4.119 -0.0795 0.1219 -2.4871 25107TIP3 H231896 8.290 10.221 4.220 -3.3509 0.8751 0.0430 25108TIP3 OH231897 5.059 2.077 12.915 -0.8568 -0.1679 0.6046 25108TIP3 H131898 5.118 2.005 12.935 0.5955 1.0735 0.9254 25108TIP3 H231899 5.009 2.046 12.839 -0.1004 -1.4109 0.5853 25109TIP3 OH231900 3.560 3.721 2.984 -0.3928 -0.2324 -0.1583 25109TIP3 H131901 3.647 3.692 3.013 -0.7602 -0.9688 0.2560 25109TIP3 H231902 3.509 3.640 2.979 -0.9045 0.1327 -0.9214 25110TIP3 OH231903 4.280 8.883 3.898 0.2506 -0.7087 0.1825 25110TIP3 H131904 4.256 8.867 3.807 1.7617 0.0278 -0.3742 25110TIP3 H231905 4.364 8.839 3.909 -0.6070 -2.0601 1.6746 25111TIP3 OH231906 4.288 11.558 2.935 -0.1251 -0.1813 0.1716 25111TIP3 H131907 4.211 11.587 2.984 -0.8665 0.6351 -1.4158 25111TIP3 H231908 4.252 11.515 2.857 1.0176 0.1530 -0.5594 25112TIP3 OH231909 1.940 6.361 2.008 0.0313 0.0056 0.1763 25112TIP3 H131910 1.897 6.444 2.027 -2.0261 -0.5223 -1.7978 25112TIP3 H231911 1.997 6.379 1.934 0.2063 -0.1733 0.2654 25113TIP3 OH231912 0.404 5.823 2.766 1.0503 0.7479 0.2879 25113TIP3 H131913 0.407 5.893 2.701 -1.0700 0.1959 -0.4956 25113TIP3 H231914 0.411 5.742 2.715 3.4054 0.3092 1.1753 25114TIP3 OH231915 11.541 1.793 0.719 -0.5488 -0.2289 -1.5882 25114TIP3 H131916 11.564 1.728 0.786 0.3163 -0.6107 -2.2431 25114TIP3 H231917 11.464 1.837 0.754 -0.4863 -0.8598 -0.6282 25115TIP3 OH231918 9.070 1.913 0.149 0.5413 0.4331 -0.0258 25115TIP3 H131919 9.091 1.898 0.241 0.5676 1.9416 0.2259 25115TIP3 H231920 9.125 1.987 0.123 2.0542 -1.2050 -1.8334 25116TIP3 OH231921 7.324 9.617 9.459 0.0516 0.4077 0.5264 25116TIP3 H131922 7.317 9.523 9.478 1.6177 0.3977 1.1897 25116TIP3 H231923 7.354 9.656 9.541 0.8889 1.2626 -0.1616 25117TIP3 OH231924 11.099 5.619 1.976 -0.2929 0.3482 -0.0727 25117TIP3 H131925 11.070 5.707 2.003 -2.3890 -0.4831 0.5952 25117TIP3 H231926 11.151 5.587 2.049 -1.9957 -0.0603 1.0078 25118TIP3 OH231927 4.040 4.874 13.499 0.4721 -0.0974 0.4046 25118TIP3 H131928 3.997 4.788 13.501 -0.1247 0.1716 -0.2581 25118TIP3 H231929 4.131 4.855 13.479 -0.1015 -0.4656 -2.2370 25119TIP3 OH231930 2.228 2.201 9.250 1.0066 -0.4937 0.0943 25119TIP3 H131931 2.249 2.263 9.320 -0.3209 0.4742 -0.3369 25119TIP3 H231932 2.133 2.209 9.238 0.8973 -2.1443 -0.4204 25120TIP3 OH231933 4.316 3.396 2.833 -0.3289 -0.0302 0.5960 25120TIP3 H131934 4.345 3.383 2.923 0.5736 1.1799 0.4977 25120TIP3 H231935 4.397 3.400 2.782 -0.8408 -1.2300 -0.3665 25121TIP3 OH231936 2.288 7.107 4.696 -0.0024 0.2628 -0.3674 25121TIP3 H131937 2.265 7.091 4.788 -0.5198 -3.0592 -0.9262 25121TIP3 H231938 2.204 7.118 4.652 -0.0431 -1.5701 -0.8627 25122TIP3 OH231939 6.385 0.453 13.327 0.4021 0.1074 0.1144 25122TIP3 H131940 6.396 0.382 13.264 0.5321 0.9557 -0.8540 25122TIP3 H231941 6.408 0.532 13.278 -1.3725 1.0122 0.6625 25123TIP3 OH231942 1.997 9.278 3.221 -0.0477 -0.7276 -0.7910 25123TIP3 H131943 1.964 9.363 3.193 0.1031 -0.1276 0.7593 25123TIP3 H231944 2.091 9.281 3.200 0.1396 -0.1381 0.0851 25124TIP3 OH231945 7.689 10.043 9.081 -0.5483 0.1460 -0.0594 25124TIP3 H131946 7.696 10.054 8.986 -1.1732 -0.6158 -0.1977 25124TIP3 H231947 7.611 9.988 9.094 -1.6341 1.8267 0.9973 25125TIP3 OH231948 4.965 0.138 2.884 -0.1378 -0.4152 -0.3108 25125TIP3 H131949 4.985 0.199 2.956 -1.7838 0.3835 -0.4773 25125TIP3 H231950 5.000 0.054 2.914 -1.3250 -0.2503 1.7487 25126TIP3 OH231951 4.894 0.472 8.583 -0.4689 0.4167 0.0458 25126TIP3 H131952 4.961 0.539 8.575 -0.3465 0.3567 0.5304 25126TIP3 H231953 4.820 0.505 8.532 -0.6830 1.2692 0.8786 25127TIP3 OH231954 7.529 5.248 11.770 -0.4916 0.2414 -0.0956 25127TIP3 H131955 7.441 5.277 11.794 -1.0583 -1.7567 0.4561 25127TIP3 H231956 7.518 5.210 11.683 -0.9733 -2.9375 1.2099 25128TIP3 OH231957 1.591 1.929 9.106 -0.2349 -0.5459 -0.9059 25128TIP3 H131958 1.611 1.836 9.102 -1.0377 -0.7952 0.2601 25128TIP3 H231959 1.574 1.954 9.016 -1.3790 -1.8574 -1.0862 25129TIP3 OH231960 7.969 10.335 0.112 -0.0049 0.1694 0.2752 25129TIP3 H131961 7.905 10.404 0.092 -0.6111 -0.6974 -0.8280 25129TIP3 H231962 8.053 10.374 0.091 -0.3955 0.3601 -0.9869 25130TIP3 OH231963 7.619 10.580 9.500 1.1022 0.5018 -0.6090 25130TIP3 H131964 7.622 10.645 9.570 0.1007 -0.4522 0.3633 25130TIP3 H231965 7.544 10.525 9.522 0.6988 0.2403 -2.5154 25131TIP3 OH231966 11.416 9.347 10.933 0.2621 -0.1110 0.2995 25131TIP3 H131967 11.372 9.370 11.014 -0.2940 0.7453 -0.2323 25131TIP3 H231968 11.508 9.337 10.958 -0.2171 -2.0689 1.4453 25132TIP3 OH231969 0.322 0.923 1.689 0.4582 -0.4907 -0.2324 25132TIP3 H131970 0.296 0.978 1.616 1.3899 0.8934 0.4353 25132TIP3 H231971 0.280 0.964 1.765 0.3140 -1.3288 0.1454 25133TIP3 OH231972 11.506 8.195 13.153 0.1122 0.3053 -0.2752 25133TIP3 H131973 11.494 8.277 13.106 -1.4049 1.1972 1.5467 25133TIP3 H231974 11.601 8.185 13.159 0.3476 2.3594 0.1251 25134TIP3 OH231975 9.913 3.247 11.867 0.0174 0.2182 -0.3040 25134TIP3 H131976 9.922 3.159 11.831 2.9652 0.7280 -1.0879 25134TIP3 H231977 9.979 3.252 11.936 -0.2171 1.7774 -0.1502 25135TIP3 OH231978 4.600 4.677 0.436 -0.2724 0.2429 -0.6593 25135TIP3 H131979 4.694 4.673 0.458 -0.4889 0.6650 0.3954 25135TIP3 H231980 4.558 4.703 0.518 -1.2813 0.4189 -1.2279 25136TIP3 OH231981 6.780 5.082 2.514 -0.0607 0.1043 -0.5849 25136TIP3 H131982 6.806 5.084 2.422 -0.4229 -1.7680 -0.7550 25136TIP3 H231983 6.732 5.000 2.525 -1.8368 1.2257 0.8156 25137TIP3 OH231984 6.339 5.260 2.115 0.5295 -0.1055 -0.1906 25137TIP3 H131985 6.432 5.260 2.136 0.7672 -1.4308 -1.1145 25137TIP3 H231986 6.309 5.172 2.139 -0.3877 0.1619 -0.3171 25138TIP3 OH231987 6.025 6.207 2.334 -0.2791 0.3274 -0.2263 25138TIP3 H131988 5.979 6.187 2.415 -0.0344 1.3333 0.1856 25138TIP3 H231989 5.963 6.259 2.283 -1.0258 -1.6495 -1.4146 25139TIP3 OH231990 0.929 1.588 13.310 0.3052 -0.3859 0.1884 25139TIP3 H131991 0.905 1.582 13.217 0.7916 0.4289 -0.0063 25139TIP3 H231992 1.005 1.647 13.311 1.2762 -1.6018 0.9559 25140TIP3 OH231993 2.211 7.010 3.354 0.3567 -0.0648 -0.2566 25140TIP3 H131994 2.198 6.940 3.418 -0.5322 -0.4040 -0.8044 25140TIP3 H231995 2.303 7.003 3.329 0.6943 0.0106 0.9060 25141TIP3 OH231996 1.780 0.265 0.076 0.1304 0.6389 -0.1407 25141TIP3 H131997 1.732 0.343 0.106 -0.8057 -0.7910 2.4249 25141TIP3 H231998 1.711 0.206 0.044 0.7382 0.4469 -1.1320 25142TIP3 OH231999 6.609 0.337 12.548 -0.1825 0.0488 -0.3257 25142TIP3 H132000 6.563 0.254 12.559 -1.0523 0.2986 -1.9355 25142TIP3 H232001 6.662 0.345 12.628 -1.0142 -1.4438 0.4163 25143TIP3 OH232002 8.083 1.507 13.171 -0.0582 0.6037 0.2681 25143TIP3 H132003 8.005 1.466 13.210 0.4084 -1.5207 -0.8386 25143TIP3 H232004 8.109 1.446 13.102 1.8624 1.9023 -0.2244 25144TIP3 OH232005 11.355 3.744 12.247 0.7795 -0.3235 -0.8139 25144TIP3 H132006 11.275 3.750 12.299 1.4265 2.5589 0.0024 25144TIP3 H232007 11.415 3.692 12.301 0.8749 1.2173 0.6425 25145TIP3 OH232008 10.795 8.248 0.253 -0.5643 -0.3886 -0.2804 25145TIP3 H132009 10.783 8.163 0.211 -0.5812 -0.2401 -0.5856 25145TIP3 H232010 10.830 8.304 0.183 -1.8997 0.2381 -0.4707 25146TIP3 OH232011 4.780 2.302 -0.004 -0.1889 0.7538 0.5525 25146TIP3 H132012 4.855 2.261 -0.048 -1.4661 -0.2815 -0.7660 25146TIP3 H232013 4.819 2.359 0.062 1.7434 -0.1601 0.2697 25147TIP3 OH232014 1.729 10.406 9.976 -0.0952 -0.0030 -0.1730 25147TIP3 H132015 1.805 10.411 10.034 0.9390 -0.1026 -1.4776 25147TIP3 H232016 1.657 10.381 10.034 1.1584 -1.4141 0.8683 25148TIP3 OH232017 3.855 0.493 12.691 -0.3643 -0.0421 -0.2465 25148TIP3 H132018 3.930 0.504 12.631 1.8145 1.5221 2.4932 25148TIP3 H232019 3.815 0.580 12.695 -0.4199 -0.1002 0.5905 25149TIP3 OH232020 0.706 7.330 10.075 -0.3154 -0.4321 0.3625 25149TIP3 H132021 0.661 7.390 10.015 -0.8561 -1.5647 -0.4042 25149TIP3 H232022 0.752 7.387 10.136 -3.0607 0.8551 1.4365 25150TIP3 OH232023 3.569 4.722 10.334 -0.3191 0.1947 -0.4510 25150TIP3 H132024 3.505 4.658 10.368 0.5232 -1.6996 -2.2194 25150TIP3 H232025 3.577 4.700 10.241 2.8553 0.3758 -0.3156 25151TIP3 OH232026 0.524 9.888 1.534 -0.0301 0.0916 -0.2902 25151TIP3 H132027 0.609 9.918 1.502 -0.2678 1.0099 -0.0895 25151TIP3 H232028 0.494 9.957 1.593 -0.4640 -0.6923 0.4439 25152TIP3 OH232029 9.766 8.148 9.635 0.5720 -0.1443 0.1053 25152TIP3 H132030 9.853 8.124 9.668 0.7166 0.3278 0.0791 25152TIP3 H232031 9.717 8.173 9.713 1.2832 2.1177 -0.1162 25153TIP3 OH232032 10.719 0.944 10.289 -0.4149 -0.0466 0.3321 25153TIP3 H132033 10.725 0.961 10.382 1.2330 0.9070 0.0900 25153TIP3 H232034 10.632 0.907 10.276 -0.4510 -0.7414 2.3162 25154TIP3 OH232035 3.104 6.659 0.183 -0.4346 0.2779 -0.0859 25154TIP3 H132036 3.070 6.679 0.095 -0.7770 0.4392 0.0804 25154TIP3 H232037 3.117 6.745 0.223 -0.6722 0.1982 0.1673 25155TIP3 OH232038 4.885 8.300 12.903 -0.5155 -0.2597 0.0053 25155TIP3 H132039 4.836 8.265 12.977 -0.0641 -1.6785 -0.3349 25155TIP3 H232040 4.841 8.264 12.826 -0.8198 0.9870 -0.4271 25156TIP3 OH232041 7.121 8.737 0.687 -0.2756 0.0803 0.3843 25156TIP3 H132042 7.145 8.696 0.770 -1.6301 -0.1164 0.6927 25156TIP3 H232043 7.032 8.708 0.670 -0.0541 0.1782 -1.1116 25157TIP3 OH232044 6.910 1.890 1.666 -0.0353 -0.2306 0.2545 25157TIP3 H132045 6.903 1.932 1.580 -0.0939 1.5814 1.0864 25157TIP3 H232046 6.951 1.806 1.648 -1.0203 -0.3592 -1.6676 25158TIP3 OH232047 2.843 5.096 11.999 0.2236 0.7935 -0.1023 25158TIP3 H132048 2.893 5.017 11.981 -0.4000 -0.0664 1.6644 25158TIP3 H232049 2.910 5.162 12.018 0.7743 -0.2218 1.7764 25159TIP3 OH232050 4.643 10.294 11.896 0.0692 0.3829 -0.1144 25159TIP3 H132051 4.568 10.290 11.837 -0.3738 -0.8071 0.5102 25159TIP3 H232052 4.642 10.384 11.929 -1.5354 0.1805 0.4591 25160TIP3 OH232053 0.827 0.293 1.182 -0.5280 -0.0006 0.1190 25160TIP3 H132054 0.839 0.374 1.132 0.1396 0.9733 1.7969 25160TIP3 H232055 0.872 0.308 1.264 -1.6587 -1.5283 1.0776 25161TIP3 OH232056 3.335 3.907 9.518 -0.1855 -0.6992 0.3111 25161TIP3 H132057 3.271 3.850 9.560 -0.8798 -0.5203 -0.5065 25161TIP3 H232058 3.418 3.883 9.560 -0.4783 -2.2178 0.0770 25162TIP3 OH232059 3.999 10.056 2.719 -0.1747 -0.0324 -0.0424 25162TIP3 H132060 4.006 10.150 2.736 -0.3077 0.1762 -1.0769 25162TIP3 H232061 4.032 10.046 2.630 0.5699 -1.0804 0.3340 25163TIP3 OH232062 6.214 9.664 10.681 -0.5393 0.2776 0.0077 25163TIP3 H132063 6.308 9.685 10.681 -0.7651 1.3301 1.0632 25163TIP3 H232064 6.211 9.573 10.712 0.0543 0.7111 1.4193 25164TIP3 OH232065 0.095 8.590 11.302 -0.1088 0.2191 0.7173 25164TIP3 H132066 0.069 8.597 11.211 -2.0739 0.9167 1.2846 25164TIP3 H232067 0.110 8.496 11.316 1.0287 0.1954 -0.4924 25165TIP3 OH232068 1.605 5.618 11.100 0.5555 0.1644 -0.3862 25165TIP3 H132069 1.640 5.692 11.050 1.5391 0.6477 0.9822 25165TIP3 H232070 1.512 5.639 11.112 0.7123 0.9150 -0.4718 25166TIP3 OH232071 1.889 4.995 1.119 -0.1357 0.1418 0.2426 25166TIP3 H132072 1.947 5.071 1.110 1.2765 -0.9456 -0.3416 25166TIP3 H232073 1.921 4.950 1.197 1.0433 -1.4450 -1.0980 25167TIP3 OH232074 6.374 4.726 3.990 0.3219 -0.0472 0.4097 25167TIP3 H132075 6.333 4.779 3.922 0.8495 -0.3415 -0.1482 25167TIP3 H232076 6.397 4.789 4.058 -0.0360 0.2789 0.2343 25168TIP3 OH232077 0.831 11.509 12.757 0.2524 0.1575 -0.3939 25168TIP3 H132078 0.736 11.497 12.764 0.2710 -0.1207 -0.6269 25168TIP3 H232079 0.863 11.427 12.720 0.5121 0.4762 -0.8777 25169TIP3 OH232080 6.589 4.577 2.626 -0.1394 -0.3697 0.6751 25169TIP3 H132081 6.655 4.529 2.676 -0.3226 -1.5995 -0.2240 25169TIP3 H232082 6.596 4.542 2.537 -1.2638 0.2606 0.3195 25170TIP3 OH232083 8.886 2.915 12.509 0.0721 -0.1482 0.0706 25170TIP3 H132084 8.892 3.011 12.515 1.0300 -0.1873 -0.1675 25170TIP3 H232085 8.849 2.899 12.422 -1.3222 0.0215 0.5931 25171TIP3 OH232086 2.178 7.451 12.171 0.0826 0.5295 -0.2845 25171TIP3 H132087 2.171 7.409 12.257 -0.4434 -0.2205 -0.6764 25171TIP3 H232088 2.098 7.425 12.125 1.0555 -0.3717 -1.5409 25172TIP3 OH232089 3.624 6.320 1.860 0.2563 -0.2249 -0.0026 25172TIP3 H132090 3.546 6.362 1.897 -0.7106 -0.4238 -1.7054 25172TIP3 H232091 3.600 6.228 1.852 1.3303 -0.6294 1.0468 25173TIP3 OH232092 4.075 10.677 2.587 -0.0395 -0.1525 -0.7287 25173TIP3 H132093 4.141 10.739 2.620 0.3761 -0.4065 -1.0716 25173TIP3 H232094 4.048 10.628 2.664 -1.2014 1.1908 -0.2279 25174TIP3 OH232095 10.133 2.028 3.051 -0.2352 -0.3560 -0.2863 25174TIP3 H132096 10.152 2.006 2.960 2.4266 -0.5153 0.2014 25174TIP3 H232097 10.092 1.950 3.087 -1.4665 -0.2351 -1.3693 25175TIP3 OH232098 10.060 7.826 2.374 0.1088 -0.4444 0.1486 25175TIP3 H132099 10.027 7.757 2.317 0.0010 -0.4066 0.1655 25175TIP3 H232100 10.080 7.899 2.315 0.1103 -0.4470 0.1459 25176TIP3 OH232101 10.772 8.226 0.911 0.4211 -0.3956 -0.2591 25176TIP3 H132102 10.742 8.201 0.998 0.7483 2.7506 0.8984 25176TIP3 H232103 10.847 8.170 0.893 0.2253 -1.2264 1.3947 25177TIP3 OH232104 0.463 8.116 1.741 -0.3464 0.0415 0.1081 25177TIP3 H132105 0.501 8.096 1.826 2.0102 3.2152 -0.0293 25177TIP3 H232106 0.396 8.183 1.760 -1.8659 -1.2865 -0.3121 25178TIP3 OH232107 6.302 11.448 0.964 0.1288 -0.2440 -0.7805 25178TIP3 H132108 6.298 11.363 0.920 1.5753 -0.7304 -0.0502 25178TIP3 H232109 6.245 11.437 1.041 0.4328 -0.6100 -0.6039 25179TIP3 OH232110 4.322 9.164 9.587 0.4320 0.0322 0.5931 25179TIP3 H132111 4.392 9.129 9.532 -1.3553 -1.5338 -0.8329 25179TIP3 H232112 4.277 9.227 9.531 -1.8847 -2.1352 -0.1969 25180TIP3 OH232113 7.675 0.685 3.612 -0.1367 0.0064 -0.3578 25180TIP3 H132114 7.692 0.738 3.690 0.3748 -0.8425 0.1243 25180TIP3 H232115 7.597 0.635 3.634 0.6372 -1.0518 0.0637 25181TIP3 OH232116 5.150 5.021 0.448 -0.3243 -0.6768 -0.0635 25181TIP3 H132117 5.058 5.024 0.475 -0.6792 -1.0797 -1.1455 25181TIP3 H232118 5.147 4.984 0.360 0.9959 -1.9681 0.3932 25182TIP3 OH232119 8.374 5.215 4.572 -0.1584 0.3509 0.1009 25182TIP3 H132120 8.398 5.280 4.637 -1.1811 0.8682 -0.0188 25182TIP3 H232121 8.456 5.172 4.548 0.3951 1.0127 0.8069 25183TIP3 OH232122 2.062 9.957 2.943 0.5763 0.1515 -0.1455 25183TIP3 H132123 2.146 9.910 2.944 -0.2881 -1.4570 1.1167 25183TIP3 H232124 2.054 9.992 3.032 -0.4954 -0.4917 0.0247 25184TIP3 OH232125 3.240 8.714 2.695 0.3011 -0.4182 -0.2927 25184TIP3 H132126 3.323 8.676 2.665 -0.3703 0.2608 -3.3574 25184TIP3 H232127 3.174 8.649 2.673 -0.3144 0.4173 -0.9963 25185TIP3 OH232128 9.493 2.414 10.575 0.3414 0.0415 0.1993 25185TIP3 H132129 9.518 2.472 10.503 0.6244 -0.2864 0.0331 25185TIP3 H232130 9.399 2.431 10.588 -0.1385 -1.2153 -1.4517 25186TIP3 OH232131 5.698 3.204 11.970 -0.0161 -0.2202 0.6026 25186TIP3 H132132 5.769 3.208 12.034 -0.1063 2.3835 0.6599 25186TIP3 H232133 5.715 3.277 11.911 -2.4863 0.3392 0.4695 25187TIP3 OH232134 4.674 4.553 1.235 0.2914 -0.4770 -0.0382 25187TIP3 H132135 4.611 4.504 1.288 -0.8821 2.0934 1.1027 25187TIP3 H232136 4.750 4.564 1.293 -0.0394 0.3021 0.2517 25188TIP3 OH232137 11.472 8.122 2.257 0.5751 0.4421 -0.3131 25188TIP3 H132138 11.525 8.091 2.330 -0.4018 -1.7465 -0.4349 25188TIP3 H232139 11.401 8.171 2.298 -0.0376 -0.8750 0.2755 25189TIP3 OH232140 6.053 7.514 2.289 0.0221 -0.9327 0.7144 25189TIP3 H132141 5.971 7.483 2.249 0.6669 -3.1531 0.9801 25189TIP3 H232142 6.043 7.493 2.382 0.9625 -1.3836 0.7180 25190TIP3 OH232143 8.113 8.097 8.876 -0.0185 0.1549 -0.0114 25190TIP3 H132144 8.130 8.003 8.867 0.1952 0.0849 1.0600 25190TIP3 H232145 8.199 8.138 8.874 -0.0902 0.3000 -0.1272 25191TIP3 OH232146 7.350 3.945 11.059 -0.0869 -0.3855 -0.2184 25191TIP3 H132147 7.348 4.013 10.991 0.5840 -0.1302 0.0152 25191TIP3 H232148 7.309 3.869 11.017 -0.8979 0.1732 -0.4619 25192TIP3 OH232149 6.372 4.752 4.364 -0.3954 -0.7019 -0.3903 25192TIP3 H132150 6.452 4.705 4.387 0.3567 -0.0721 -1.6032 25192TIP3 H232151 6.307 4.722 4.427 1.0408 -0.5143 1.2548 25193TIP3 OH232152 9.971 8.585 1.759 -0.3741 -0.0523 -0.3380 25193TIP3 H132153 10.015 8.628 1.686 -0.0032 -1.3704 -0.9001 25193TIP3 H232154 10.042 8.556 1.816 -0.6414 0.3959 0.2389 25194TIP3 OH232155 6.460 5.204 3.051 0.2754 0.2740 -0.5072 25194TIP3 H132156 6.510 5.138 3.098 0.7096 -0.8482 -2.4535 25194TIP3 H232157 6.525 5.257 3.005 -0.0775 1.9677 0.8237 25195TIP3 OH232158 5.049 0.659 11.299 -0.2315 0.2825 0.3149 25195TIP3 H132159 5.136 0.678 11.333 -0.0345 -0.2894 0.1496 25195TIP3 H232160 5.026 0.574 11.337 -0.0803 -0.2911 -0.8141 25196TIP3 OH232161 4.078 7.567 8.820 -0.3229 0.0962 -0.2028 25196TIP3 H132162 3.982 7.564 8.815 -0.2994 -0.1801 -0.5613 25196TIP3 H232163 4.097 7.591 8.910 -0.7272 -0.2328 -0.0293 25197TIP3 OH232164 5.524 2.153 9.111 -0.0199 -0.0722 0.4801 25197TIP3 H132165 5.467 2.230 9.121 -1.6074 -1.0665 -0.5926 25197TIP3 H232166 5.554 2.158 9.021 -1.4319 -1.5286 -0.1122 25198TIP3 OH232167 5.019 2.644 9.001 0.2284 0.5352 -0.0044 25198TIP3 H132168 4.944 2.594 9.034 0.3306 -0.5053 -1.2608 25198TIP3 H232169 5.003 2.652 8.907 0.9496 1.6202 -0.0476 25199TIP3 OH232170 4.452 6.533 10.538 0.2454 0.5044 -0.0791 25199TIP3 H132171 4.388 6.495 10.599 1.5352 -0.9289 0.4474 25199TIP3 H232172 4.407 6.531 10.453 -0.0971 -1.4227 0.0925 25200TIP3 OH232173 7.608 3.303 12.621 -0.1982 0.1317 0.1886 25200TIP3 H132174 7.532 3.276 12.570 -0.5894 -0.7143 1.1797 25200TIP3 H232175 7.664 3.225 12.624 2.6468 1.6999 -3.7394 25201TIP3 OH232176 4.010 5.810 1.706 -0.9776 -0.2696 -0.0337 25201TIP3 H132177 3.951 5.770 1.643 -0.2013 -0.1079 -0.8811 25201TIP3 H232178 4.031 5.895 1.669 -0.9384 0.0586 0.7182 25202TIP3 OH232179 3.374 2.086 4.195 -0.0026 -0.2519 -0.3119 25202TIP3 H132180 3.459 2.102 4.237 -0.2716 -1.0729 0.5806 25202TIP3 H232181 3.311 2.094 4.266 -0.7093 0.5701 -1.0149 25203TIP3 OH232182 9.961 8.589 8.632 0.1464 0.6115 0.1299 25203TIP3 H132183 10.030 8.579 8.567 -0.8588 0.0674 -0.8895 25203TIP3 H232184 9.932 8.679 8.623 1.3142 1.1273 1.2062 25204TIP3 OH232185 2.907 4.234 10.473 0.8336 0.4906 -0.4608 25204TIP3 H132186 2.871 4.322 10.465 2.3732 1.2117 0.1796 25204TIP3 H232187 2.903 4.214 10.566 3.3522 1.2183 -0.1056 25205TIP3 OH232188 0.593 7.070 2.261 -0.5062 -0.3880 0.0725 25205TIP3 H132189 0.608 7.134 2.331 -1.0986 0.2646 -0.3898 25205TIP3 H232190 0.556 6.994 2.306 0.3267 -0.4676 0.6432 25206TIP3 OH232191 8.910 10.723 3.557 0.3528 0.0867 -0.6279 25206TIP3 H132192 8.861 10.736 3.476 -2.7454 -0.1830 1.0366 25206TIP3 H232193 8.912 10.628 3.570 0.0254 0.1634 0.0413 25207TIP3 OH232194 9.902 3.093 8.192 -0.4056 0.2588 0.0402 25207TIP3 H132195 9.898 3.187 8.172 2.6346 0.2377 -1.1578 25207TIP3 H232196 9.873 3.050 8.112 1.3544 0.2158 -0.6101 25208TIP3 OH232197 6.814 3.832 1.275 -0.4954 -0.7214 -0.4489 25208TIP3 H132198 6.905 3.804 1.272 -0.1429 0.2503 0.4406 25208TIP3 H232199 6.800 3.879 1.193 0.1217 0.0079 -0.1500 25209TIP3 OH232200 10.100 6.422 12.218 0.1190 -0.0176 -0.4789 25209TIP3 H132201 10.049 6.341 12.209 -0.5986 0.5630 -1.9020 25209TIP3 H232202 10.177 6.396 12.268 -1.1117 -1.1197 0.9570 25210TIP3 OH232203 4.498 3.807 1.546 0.4420 -0.2240 -0.3274 25210TIP3 H132204 4.404 3.823 1.536 -0.2772 -3.0744 0.7993 25210TIP3 H232205 4.519 3.840 1.633 -0.0130 -1.3016 0.2129 25211TIP3 OH232206 1.215 1.981 12.956 0.2485 0.2323 0.4305 25211TIP3 H132207 1.151 2.001 13.025 0.1104 0.8690 0.1218 25211TIP3 H232208 1.165 1.985 12.875 1.0536 2.7053 -0.0153 25212TIP3 OH232209 5.323 0.148 2.302 0.3531 -0.2859 -0.1779 25212TIP3 H132210 5.306 0.221 2.242 -0.6510 -0.8275 -0.5775 25212TIP3 H232211 5.245 0.144 2.358 0.7307 -0.5800 0.3402 25213TIP3 OH232212 11.323 1.066 2.502 0.4540 -0.4425 0.0228 25213TIP3 H132213 11.343 0.975 2.521 3.4272 0.4460 1.8458 25213TIP3 H232214 11.377 1.087 2.426 -0.2001 -0.1522 -0.3761 25214TIP3 OH232215 10.698 4.234 1.163 0.2673 0.1756 -0.1916 25214TIP3 H132216 10.621 4.273 1.204 -0.5835 -0.7455 -0.8430 25214TIP3 H232217 10.747 4.196 1.236 -0.1506 0.3479 0.1832 25215TIP3 OH232218 4.478 4.378 13.451 0.1979 0.1331 0.1952 25215TIP3 H132219 4.565 4.412 13.430 0.7901 -1.1530 0.4286 25215TIP3 H232220 4.425 4.398 13.375 0.4818 1.5927 0.3425 25216TIP3 OH232221 5.615 8.418 3.643 -0.2038 -0.0043 0.1637 25216TIP3 H132222 5.700 8.453 3.668 0.2056 -0.4009 -0.6430 25216TIP3 H232223 5.594 8.461 3.560 0.3217 -1.6239 -0.8640 25217TIP3 OH232224 2.157 4.023 3.494 -0.2609 0.0550 -0.0611 25217TIP3 H132225 2.246 3.992 3.481 -0.7636 -2.1970 1.3395 25217TIP3 H232226 2.168 4.113 3.526 1.4248 0.2180 -0.9612 25218TIP3 OH232227 4.691 0.780 12.536 -0.3464 0.4904 0.2271 25218TIP3 H132228 4.721 0.843 12.471 0.0935 0.0453 -0.0111 25218TIP3 H232229 4.703 0.825 12.620 0.5552 0.5050 0.1068 25219TIP3 OH232230 3.216 8.089 0.661 -0.1901 -0.0178 -0.1864 25219TIP3 H132231 3.252 8.137 0.586 1.7313 0.3855 0.9433 25219TIP3 H232232 3.255 8.002 0.655 0.0457 0.0445 0.3921 25220TIP3 OH232233 6.711 1.734 12.112 0.1738 -0.4020 -0.2759 25220TIP3 H132234 6.782 1.781 12.155 0.7889 -0.8183 -0.8346 25220TIP3 H232235 6.754 1.668 12.058 -0.6745 -1.5384 0.3856 25221TIP3 OH232236 5.306 0.726 11.377 -0.0682 0.2604 0.3425 25221TIP3 H132237 5.366 0.705 11.448 -1.5016 -0.9763 1.2552 25221TIP3 H232238 5.358 0.778 11.316 0.9881 2.1482 2.6897 25222TIP3 OH232239 9.362 3.065 11.165 -0.1420 0.8023 -0.1795 25222TIP3 H132240 9.438 3.066 11.107 -0.5655 0.2917 -0.7670 25222TIP3 H232241 9.332 2.974 11.163 -1.8312 1.3369 -1.3956 25223TIP3 OH232242 5.961 4.512 1.090 0.0138 -0.1855 0.5287 25223TIP3 H132243 5.877 4.497 1.048 0.3500 -1.7939 0.3492 25223TIP3 H232244 5.962 4.451 1.164 1.6695 -1.4443 -0.4620 25224TIP3 OH232245 1.323 7.415 1.195 -0.4559 0.5532 0.1406 25224TIP3 H132246 1.300 7.326 1.220 1.4501 -0.6246 -1.9792 25224TIP3 H232247 1.415 7.410 1.168 -0.1642 3.2520 0.3522 25225TIP3 OH232248 2.014 3.622 0.808 -0.5157 -0.3788 -0.4503 25225TIP3 H132249 1.976 3.570 0.878 -3.9669 0.9977 -1.1092 25225TIP3 H232250 1.998 3.713 0.833 -0.4792 0.1827 -2.2767 25226TIP3 OH232251 1.081 3.182 9.481 -0.5706 0.3627 0.5721 25226TIP3 H132252 1.101 3.257 9.425 -0.1100 0.0432 0.3027 25226TIP3 H232253 1.116 3.205 9.567 -0.0807 0.2921 0.3921 25227TIP3 OH232254 6.438 3.620 1.765 -0.1236 0.1823 0.9338 25227TIP3 H132255 6.451 3.538 1.813 0.2850 -0.0835 0.3881 25227TIP3 H232256 6.398 3.593 1.682 -2.2576 0.7817 1.7016 25228TIP3 OH232257 2.457 1.185 10.361 0.7200 -0.3279 -0.4828 25228TIP3 H132258 2.489 1.253 10.303 1.0201 0.0873 0.1513 25228TIP3 H232259 2.473 1.103 10.315 -0.6855 0.0811 -1.7539 25229TIP3 OH232260 4.443 7.339 10.661 0.7722 -0.3715 0.8525 25229TIP3 H132261 4.508 7.311 10.596 -0.0534 -1.2731 0.3765 25229TIP3 H232262 4.417 7.257 10.704 2.1837 0.3266 3.2133 25230TIP3 OH232263 6.243 0.172 1.050 -0.1641 -0.1602 0.2609 25230TIP3 H132264 6.241 0.164 1.145 -2.3847 0.1494 0.2875 25230TIP3 H232265 6.151 0.170 1.023 0.3269 1.0188 -1.7743 25231TIP3 OH232266 9.453 10.491 2.773 0.1610 -0.0011 0.1060 25231TIP3 H132267 9.406 10.474 2.855 0.0968 -0.8242 -0.0933 25231TIP3 H232268 9.410 10.434 2.709 -0.0420 0.9263 -0.5930 25232TIP3 OH232269 5.651 7.819 1.267 -0.6948 -0.6142 -0.2379 25232TIP3 H132270 5.592 7.744 1.269 0.5936 -1.6885 -1.1343 25232TIP3 H232271 5.735 7.785 1.297 0.1985 0.1556 -1.7171 25233TIP3 OH232272 4.029 7.765 0.251 0.0986 0.4077 -0.5790 25233TIP3 H132273 3.977 7.845 0.262 4.0291 3.1732 -0.2003 25233TIP3 H232274 4.061 7.744 0.338 -0.3253 -1.2543 -0.7875 25234TIP3 OH232275 2.183 4.616 2.206 0.5741 -0.4473 0.1179 25234TIP3 H132276 2.227 4.532 2.194 1.1336 -0.5412 2.4126 25234TIP3 H232277 2.246 4.682 2.178 1.6011 -0.6646 1.7915 25235TIP3 OH232278 0.790 9.877 12.392 0.5370 -0.0345 -0.0612 25235TIP3 H132279 0.744 9.944 12.444 -0.5058 -1.2646 0.6511 25235TIP3 H232280 0.835 9.927 12.324 1.1375 1.5508 1.4162 25236TIP3 OH232281 2.820 1.194 0.716 -0.1145 -0.3391 0.2018 25236TIP3 H132282 2.747 1.210 0.657 2.2998 2.2187 -2.4390 25236TIP3 H232283 2.853 1.108 0.690 0.5503 0.4894 -1.9866 25237TIP3 OH232284 8.943 2.609 11.676 -0.4779 0.1244 0.2790 25237TIP3 H132285 8.943 2.681 11.612 1.5255 -0.0547 0.0147 25237TIP3 H232286 9.029 2.612 11.716 0.2578 -3.0340 -0.7967 25238TIP3 OH232287 6.806 1.969 1.907 0.5472 -0.7870 0.4408 25238TIP3 H132288 6.808 2.064 1.910 0.3049 -0.8087 1.5132 25238TIP3 H232289 6.822 1.948 1.815 -0.9146 0.3160 -0.1051 25239TIP3 OH232290 5.666 8.525 0.868 0.1539 0.3075 -0.0279 25239TIP3 H132291 5.660 8.430 0.856 -2.2641 0.4805 -0.6027 25239TIP3 H232292 5.689 8.536 0.960 -1.2101 -0.8349 0.4794 25240TIP3 OH232293 11.480 3.719 13.463 0.0836 0.2064 -0.1473 25240TIP3 H132294 11.388 3.718 13.438 0.2765 0.7264 -0.9201 25240TIP3 H232295 11.515 3.636 13.432 -0.4630 -0.7054 1.5592 25241TIP3 OH232296 5.574 1.138 1.236 -0.0325 -0.3627 -0.3717 25241TIP3 H132297 5.488 1.157 1.199 0.2653 1.8096 -0.0291 25241TIP3 H232298 5.557 1.070 1.302 -1.5203 0.2084 -0.1299 25242TIP3 OH232299 4.972 11.358 2.073 -0.3938 -0.9156 0.4163 25242TIP3 H132300 5.045 11.299 2.089 -0.7909 -2.0368 -1.5281 25242TIP3 H232301 4.969 11.367 1.977 -0.5319 2.0434 0.6022 25243TIP3 OH232302 9.853 8.704 13.591 -0.4389 -0.5733 0.8410 25243TIP3 H132303 9.926 8.688 13.530 -0.6284 -1.7273 0.8835 25243TIP3 H232304 9.881 8.780 13.643 0.7758 -1.0370 0.9059 25244TIP3 OH232305 2.738 10.552 3.961 0.6905 -0.5130 0.3578 25244TIP3 H132306 2.816 10.571 3.909 -1.2603 2.5734 -1.8091 25244TIP3 H232307 2.724 10.632 4.013 -1.9571 -0.1668 -0.7316 25245TIP3 OH232308 10.458 0.725 10.889 -0.1176 0.4122 0.5370 25245TIP3 H132309 10.380 0.714 10.944 0.6375 1.6253 1.9120 25245TIP3 H232310 10.482 0.636 10.863 -2.0625 0.0281 -0.1005 25246TIP3 OH232311 11.071 3.929 11.758 -0.1093 -0.0817 -0.3597 25246TIP3 H132312 11.139 3.866 11.781 -0.9698 -0.3862 1.5583 25246TIP3 H232313 10.993 3.875 11.744 -0.6345 0.4660 0.3929 25247TIP3 OH232314 6.791 6.692 11.302 0.0111 0.5453 -0.2981 25247TIP3 H132315 6.723 6.680 11.236 -0.7489 0.6448 0.4331 25247TIP3 H232316 6.762 6.768 11.352 1.5538 1.6370 -1.0194 25248TIP3 OH232317 4.819 2.223 11.042 -0.1171 -0.2571 0.0842 25248TIP3 H132318 4.890 2.160 11.033 0.0137 -0.0033 -0.7434 25248TIP3 H232319 4.808 2.233 11.137 1.5879 0.4254 0.2460 25249TIP3 OH232320 11.065 1.149 13.222 0.0814 -0.5188 -0.6224 25249TIP3 H132321 11.122 1.073 13.224 0.4759 -0.2149 0.4200 25249TIP3 H232322 11.111 1.215 13.274 -0.9510 -0.0856 -0.2226 25250TIP3 OH232323 3.211 4.316 5.160 -0.1245 -0.3658 0.0512 25250TIP3 H132324 3.297 4.273 5.167 1.5893 2.5437 -1.0658 25250TIP3 H232325 3.224 4.402 5.200 -2.2709 0.4937 -0.9208 25251TIP3 OH232326 1.213 5.647 1.181 0.0950 -0.0269 0.2934 25251TIP3 H132327 1.268 5.588 1.129 1.5930 0.4218 1.3105 25251TIP3 H232328 1.137 5.594 1.204 1.1942 -1.4540 0.8058 25252TIP3 OH232329 2.547 7.744 8.640 0.3542 -0.2220 0.1816 25252TIP3 H132330 2.494 7.802 8.586 1.0860 -0.4589 -0.8306 25252TIP3 H232331 2.621 7.798 8.668 0.9035 -0.5750 -0.5511 25253TIP3 OH232332 8.529 8.710 11.710 0.6265 -0.1542 0.2057 25253TIP3 H132333 8.614 8.665 11.709 0.5130 -0.3760 0.4012 25253TIP3 H232334 8.474 8.658 11.650 0.4372 -0.3913 0.5832 25254TIP3 OH232335 0.056 3.807 9.465 0.2030 0.2169 0.0793 25254TIP3 H132336 0.006 3.888 9.476 1.0877 0.5176 2.4413 25254TIP3 H232337 0.147 3.833 9.478 0.5866 -0.9924 -0.0763 25255TIP3 OH232338 2.432 3.529 13.194 0.1427 0.6099 -0.2103 25255TIP3 H132339 2.353 3.543 13.142 1.4368 0.1545 -2.4206 25255TIP3 H232340 2.493 3.485 13.134 2.1937 1.2326 1.2984 25256TIP3 OH232341 4.072 0.215 1.977 1.2753 -0.0031 0.1862 25256TIP3 H132342 4.067 0.274 2.051 3.1211 -1.7383 1.8062 25256TIP3 H232343 4.048 0.130 2.012 1.1527 -0.6936 -1.4730 25257TIP3 OH232344 1.644 3.290 2.721 -0.6305 -0.0577 -0.6908 25257TIP3 H132345 1.617 3.352 2.654 -0.7249 1.6895 0.8877 25257TIP3 H232346 1.577 3.222 2.720 0.0485 -0.7645 -3.1883 25258TIP3 OH232347 10.373 10.363 2.078 0.8891 -0.0995 0.0224 25258TIP3 H132348 10.307 10.390 2.015 -1.6813 -1.6162 1.8420 25258TIP3 H232349 10.411 10.444 2.110 -1.6642 1.0741 0.3858 25259TIP3 OH232350 4.530 1.050 12.531 -0.3284 -0.1098 -0.0391 25259TIP3 H132351 4.503 1.055 12.622 1.5531 -2.3721 0.7498 25259TIP3 H232352 4.570 1.135 12.513 -1.6793 0.7456 0.8817 25260TIP3 OH232353 9.665 2.753 12.071 0.1297 -0.3386 -0.0470 25260TIP3 H132354 9.752 2.781 12.099 -1.0881 0.6638 3.3042 25260TIP3 H232355 9.643 2.680 12.130 -1.9032 0.5438 0.3940 25261TIP3 OH232356 7.215 0.211 0.070 -0.1173 -0.4822 0.3196 25261TIP3 H132357 7.257 0.290 0.035 1.9421 -1.1215 1.1880 25261TIP3 H232358 7.152 0.244 0.134 0.7063 0.4827 0.6669 25262TIP3 OH232359 4.879 6.408 4.796 -0.4283 -0.2715 -0.5044 25262TIP3 H132360 4.910 6.330 4.752 -0.1379 -0.5967 0.2702 25262TIP3 H232361 4.863 6.381 4.886 0.9192 0.8562 0.1199 25263TIP3 OH232362 8.701 0.294 12.125 -0.4078 0.4632 0.0388 25263TIP3 H132363 8.646 0.261 12.053 -0.3687 1.7071 -0.5911 25263TIP3 H232364 8.696 0.390 12.117 1.4209 0.6172 0.2864 25264TIP3 OH232365 2.162 10.813 3.742 0.2365 -0.1418 -0.4600 25264TIP3 H132366 2.133 10.803 3.651 -0.3716 -0.8088 -0.2071 25264TIP3 H232367 2.098 10.874 3.780 1.4904 1.5235 -0.9040 25265TIP3 OH232368 0.817 3.186 11.182 0.4637 1.2744 -0.2744 25265TIP3 H132369 0.755 3.249 11.219 0.2059 -0.2828 2.1301 25265TIP3 H232370 0.770 3.103 11.183 2.4732 0.0658 1.5268 25266TIP3 OH232371 7.993 8.154 12.761 0.1620 0.8090 0.1829 25266TIP3 H132372 7.951 8.219 12.705 0.0236 0.1306 -0.5163 25266TIP3 H232373 7.955 8.169 12.848 -0.2882 1.2862 -0.0921 25267TIP3 OH232374 11.571 2.666 12.340 0.7149 0.3857 -0.1047 25267TIP3 H132375 11.579 2.760 12.326 -0.0228 0.2679 -1.5258 25267TIP3 H232376 11.477 2.649 12.330 0.8957 -0.5457 -0.2874 25268TIP3 OH232377 6.108 1.050 0.262 -0.1888 -0.0243 0.2592 25268TIP3 H132378 6.152 1.134 0.249 0.2882 -0.4916 -1.3871 25268TIP3 H232379 6.175 0.984 0.243 -0.4755 -0.8105 1.8123 25269TIP3 OH232380 1.036 5.399 1.244 0.9702 0.1888 -0.1244 25269TIP3 H132381 0.944 5.422 1.258 0.9621 0.1605 -0.1312 25269TIP3 H232382 1.047 5.402 1.149 0.2400 -2.5787 -0.4015 25270TIP3 OH232383 1.182 8.221 1.314 0.2135 0.1874 -1.1689 25270TIP3 H132384 1.090 8.248 1.310 -0.1212 -0.9545 -1.5518 25270TIP3 H232385 1.223 8.284 1.373 -0.8428 0.6375 -0.8938 25271TIP3 OH232386 7.268 11.339 0.868 -0.1210 -0.2733 0.6397 25271TIP3 H132387 7.193 11.373 0.917 -0.9987 -0.0204 -0.7954 25271TIP3 H232388 7.229 11.276 0.807 0.7458 0.3347 -0.5754 25272TIP3 OH232389 11.631 1.751 10.184 0.2201 -0.1433 -0.3194 25272TIP3 H132390 11.542 1.771 10.155 -1.1197 0.3112 3.4729 25272TIP3 H232391 11.670 1.837 10.203 2.3296 -0.1748 -3.6841 25273TIP3 OH232392 0.132 7.519 2.460 -0.1734 0.1943 -0.0384 25273TIP3 H132393 0.087 7.603 2.465 -0.2902 0.1336 -0.0578 25273TIP3 H232394 0.081 7.461 2.518 0.8509 0.5582 1.2850 25274TIP3 OH232395 5.792 9.527 9.209 -0.0518 0.9341 0.4161 25274TIP3 H132396 5.812 9.513 9.116 -0.4243 -3.3656 0.8097 25274TIP3 H232397 5.877 9.535 9.251 0.2818 -0.4630 0.0584 25275TIP3 OH232398 1.813 11.459 11.662 -0.1646 0.3176 -0.5308 25275TIP3 H132399 1.783 11.522 11.597 -0.6496 -0.2378 -0.8593 25275TIP3 H232400 1.886 11.414 11.619 0.6524 1.1436 -0.0234 25276TIP3 OH232401 10.769 2.888 11.975 0.3836 0.0674 0.7260 25276TIP3 H132402 10.742 2.797 11.963 -1.4393 0.5465 1.0100 25276TIP3 H232403 10.712 2.938 11.917 -0.2914 1.2579 2.3615 25277TIP3 OH232404 5.483 9.763 3.380 -0.1733 -0.3583 -0.0377 25277TIP3 H132405 5.400 9.790 3.420 -0.3926 -0.0958 -0.6533 25277TIP3 H232406 5.550 9.811 3.429 -0.1868 -2.0876 1.8166 25278TIP3 OH232407 4.432 1.225 12.152 -0.3312 0.1872 -0.2144 25278TIP3 H132408 4.348 1.191 12.183 -1.0013 1.3845 -0.6408 25278TIP3 H232409 4.468 1.271 12.228 -0.1887 -0.0818 -0.1172 25279TIP3 OH232410 2.618 3.175 2.114 -0.0440 0.4470 -1.0024 25279TIP3 H132411 2.606 3.248 2.174 0.5963 0.9788 -1.5015 25279TIP3 H232412 2.537 3.125 2.118 0.0640 0.3628 0.4471 25280TIP3 OH232413 2.285 3.749 2.452 -0.1633 0.3901 0.0305 25280TIP3 H132414 2.307 3.713 2.538 0.4055 0.6922 0.0167 25280TIP3 H232415 2.315 3.682 2.390 -3.9769 -1.6673 0.1040 25281TIP3 OH232416 1.426 2.739 9.163 0.0887 0.6325 -0.0628 25281TIP3 H132417 1.386 2.826 9.154 0.4107 0.8144 0.2134 25281TIP3 H232418 1.424 2.703 9.075 0.0395 0.9648 -0.2004 25282TIP3 OH232419 0.667 2.810 10.953 -0.1916 -0.4794 -0.1878 25282TIP3 H132420 0.575 2.836 10.946 0.0087 0.5145 0.7576 25282TIP3 H232421 0.663 2.719 10.985 -0.8384 -0.0718 0.9365 25283TIP3 OH232422 5.655 0.485 12.637 0.2288 -0.0248 0.3089 25283TIP3 H132423 5.621 0.474 12.726 0.8561 0.5712 0.6396 25283TIP3 H232424 5.586 0.530 12.589 -0.1265 -0.3795 0.4892 25284TIP3 OH232425 0.851 0.112 12.285 0.0285 -0.0691 0.4275 25284TIP3 H132426 0.912 0.142 12.354 0.0394 1.1749 -0.1015 25284TIP3 H232427 0.823 0.192 12.242 -1.1168 -0.7307 -0.0855 25285TIP3 OH232428 1.649 7.805 12.416 0.1474 -0.8109 0.3268 25285TIP3 H132429 1.671 7.879 12.359 -0.4285 -0.9125 -0.0414 25285TIP3 H232430 1.590 7.751 12.363 -1.3332 -0.3139 1.4158 25286TIP3 OH232431 6.719 0.861 10.132 -0.3459 0.3498 0.3789 25286TIP3 H132432 6.788 0.805 10.167 -2.1294 -0.6837 2.4316 25286TIP3 H232433 6.703 0.826 10.044 -0.4228 -1.4542 1.0762 25287TIP3 OH232434 5.580 2.624 4.701 0.3311 0.9072 0.5118 25287TIP3 H132435 5.638 2.613 4.626 -1.3459 -1.1001 -0.6068 25287TIP3 H232436 5.541 2.711 4.690 1.6525 1.4880 0.2571 25288TIP3 OH232437 0.218 0.530 11.755 0.4257 0.6223 0.0500 25288TIP3 H132438 0.149 0.487 11.806 0.6547 0.1017 -0.0667 25288TIP3 H232439 0.265 0.584 11.819 0.7246 -0.0459 0.4131 25289TIP3 OH232440 9.230 9.831 10.238 -0.4318 -0.4035 -0.1422 25289TIP3 H132441 9.161 9.773 10.206 -0.8715 0.2552 -0.4010 25289TIP3 H232442 9.286 9.845 10.162 -0.7749 0.1538 -0.2940 25290TIP3 OH232443 6.504 7.411 0.082 0.2713 -0.0987 -0.0272 25290TIP3 H132444 6.525 7.504 0.077 2.6659 -0.5723 -0.0141 25290TIP3 H232445 6.488 7.395 0.175 -1.5252 0.5147 -0.1916 25291TIP3 OH232446 5.634 2.116 13.206 0.3393 -0.4449 -0.1793 25291TIP3 H132447 5.579 2.177 13.157 0.9822 1.0294 0.8735 25291TIP3 H232448 5.707 2.097 13.147 0.6848 0.6682 -0.1322 25292TIP3 OH232449 2.909 10.753 10.382 0.2060 0.2045 -0.5364 25292TIP3 H132450 2.943 10.837 10.413 3.3354 -0.6831 -1.1839 25292TIP3 H232451 2.929 10.753 10.288 -0.1473 -1.0868 -0.6201 25293TIP3 OH232452 1.132 9.932 1.929 0.1071 -0.7313 -0.2401 25293TIP3 H132453 1.073 9.857 1.934 -0.1048 -0.5378 0.2111 25293TIP3 H232454 1.214 9.895 1.897 -0.8862 -0.6370 -3.2196 25294TIP3 OH232455 10.544 8.006 0.345 0.5312 0.0738 -0.5549 25294TIP3 H132456 10.586 7.920 0.342 1.3764 0.4941 -1.9751 25294TIP3 H232457 10.563 8.039 0.433 1.1179 -0.7503 -0.3575 25295TIP3 OH232458 1.486 11.191 1.558 -0.1383 -0.4778 -0.7690 25295TIP3 H132459 1.433 11.118 1.591 0.2480 -1.1267 -1.5630 25295TIP3 H232460 1.423 11.262 1.548 -0.4670 -0.5931 0.3046 25296TIP3 OH232461 2.132 3.019 0.620 -0.1349 -0.2936 -0.4658 25296TIP3 H132462 2.224 3.005 0.643 -0.2480 -0.4294 -0.0964 25296TIP3 H232463 2.132 3.019 0.524 0.2756 -0.1248 -0.4696 25297TIP3 OH232464 7.844 7.535 0.563 0.1438 -0.1945 0.2615 25297TIP3 H132465 7.797 7.458 0.530 -1.5979 1.8082 -2.3374 25297TIP3 H232466 7.888 7.571 0.487 -0.3198 2.1782 1.0396 25298TIP3 OH232467 8.151 2.232 0.434 0.3053 0.4206 0.6631 25298TIP3 H132468 8.080 2.247 0.496 -1.2772 1.4789 -1.3024 25298TIP3 H232469 8.123 2.156 0.383 0.8072 0.5637 0.1616 25299TIP3 OH232470 5.534 0.486 12.869 0.4746 -0.1557 -0.3077 25299TIP3 H132471 5.540 0.492 12.964 0.0902 0.5586 -0.3264 25299TIP3 H232472 5.451 0.440 12.852 -0.8815 2.1770 -0.3375 25300TIP3 OH232473 6.004 3.955 11.765 0.8843 0.5706 -0.1051 25300TIP3 H132474 6.052 3.986 11.688 -0.5968 -0.2402 -1.4128 25300TIP3 H232475 6.035 3.865 11.778 -0.1839 0.0741 -0.9026 25301TIP3 OH232476 8.476 7.868 10.905 0.3855 -0.4753 -0.6463 25301TIP3 H132477 8.459 7.797 10.843 -1.0071 0.2683 -1.1493 25301TIP3 H232478 8.526 7.827 10.975 -0.0673 -1.8708 -1.1104 25302TIP3 OH232479 11.439 6.466 13.361 -0.0050 -0.8564 -0.6191 25302TIP3 H132480 11.516 6.449 13.306 1.4679 2.1888 0.3036 25302TIP3 H232481 11.365 6.438 13.307 1.5655 -1.2643 -2.7242 25303TIP3 OH232482 0.100 2.110 4.343 -0.0043 -0.2735 -0.4734 25303TIP3 H132483 0.021 2.164 4.342 -1.3270 -2.1499 -0.1665 25303TIP3 H232484 0.087 2.048 4.414 2.1721 -0.0777 0.1838 25304TIP3 OH232485 8.207 7.890 13.503 -0.0668 -0.0209 0.3037 25304TIP3 H132486 8.146 7.964 13.511 0.5545 0.4464 0.8130 25304TIP3 H232487 8.290 7.930 13.476 1.1147 -0.1023 3.3940 25305TIP3 OH232488 4.430 8.130 1.086 0.4200 0.5139 0.4603 25305TIP3 H132489 4.464 8.043 1.066 0.5313 0.8685 -1.0675 25305TIP3 H232490 4.492 8.166 1.150 -1.3617 -1.6554 3.6896 25306TIP3 OH232491 4.236 4.159 12.239 -0.1268 0.4980 0.2760 25306TIP3 H132492 4.312 4.130 12.188 -0.4682 0.9510 -0.5224 25306TIP3 H232493 4.198 4.079 12.275 -0.4852 0.0354 -1.0709 25307TIP3 OH232494 6.223 2.038 1.374 -0.1207 0.0379 0.4978 25307TIP3 H132495 6.177 1.956 1.391 1.1364 -0.5507 1.1735 25307TIP3 H232496 6.285 2.017 1.304 0.2426 0.4084 0.7040 25308TIP3 OH232497 9.418 2.239 12.836 -0.3264 -0.5007 -0.0413 25308TIP3 H132498 9.455 2.187 12.764 -2.7901 -2.9436 0.2878 25308TIP3 H232499 9.486 2.237 12.903 0.6270 -1.1908 -0.9868 25309TIP3 OH232500 6.777 3.768 0.782 0.6243 -0.8771 0.3509 25309TIP3 H132501 6.812 3.817 0.708 -0.8988 -0.7011 -0.2909 25309TIP3 H232502 6.698 3.726 0.749 -1.5234 1.1991 2.4116 25310TIP3 OH232503 3.948 6.316 12.190 -0.3607 -0.6220 -0.2958 25310TIP3 H132504 4.014 6.384 12.176 -1.5417 0.7740 0.5442 25310TIP3 H232505 3.985 6.237 12.151 1.4690 0.2846 -0.4871 25311TIP3 OH232506 6.039 4.773 2.439 0.2925 -0.0156 -0.5913 25311TIP3 H132507 6.017 4.808 2.525 -1.5696 -1.7317 -0.2787 25311TIP3 H232508 6.126 4.734 2.449 0.3710 0.3905 0.3183 25312TIP3 OH232509 8.983 6.317 9.626 0.7998 -0.4371 -0.4065 25312TIP3 H132510 9.078 6.322 9.626 0.8419 -0.8509 1.0308 25312TIP3 H232511 8.959 6.301 9.718 -0.6542 -0.2867 -0.7255 25313TIP3 OH232512 5.153 9.468 13.482 -0.1923 0.5637 -0.5121 25313TIP3 H132513 5.115 9.436 13.400 0.2206 -0.2746 -0.3854 25313TIP3 H232514 5.242 9.495 13.458 -0.6100 1.8765 -0.6684 25314TIP3 OH232515 0.431 3.908 11.592 -0.1568 -0.4493 0.1058 25314TIP3 H132516 0.424 3.915 11.497 -0.8343 -0.6219 0.1370 25314TIP3 H232517 0.381 3.984 11.624 1.1566 0.3552 0.3125 25315TIP3 OH232518 2.516 3.893 1.865 -0.2434 -0.1197 0.3935 25315TIP3 H132519 2.605 3.860 1.855 0.8190 2.1803 1.6308 25315TIP3 H232520 2.526 3.978 1.907 -3.0909 -0.1601 1.3764 25316TIP3 OH232521 3.680 10.989 12.036 -0.0297 0.2243 -0.5166 25316TIP3 H132522 3.752 10.927 12.024 1.1956 1.7966 -1.8271 25316TIP3 H232523 3.702 11.062 11.979 -0.4939 2.6710 2.1853 25317TIP3 OH232524 7.794 4.450 11.825 0.7566 0.5718 0.3226 25317TIP3 H132525 7.824 4.371 11.871 -1.5310 -0.9905 -0.6973 25317TIP3 H232526 7.754 4.503 11.894 -0.6287 -0.7093 0.5523 25318TIP3 OH232527 2.362 2.680 9.910 0.4077 -0.7025 -0.4543 25318TIP3 H132528 2.382 2.773 9.911 -0.8903 -0.4024 -0.7225 25318TIP3 H232529 2.354 2.656 10.002 1.1457 -0.6515 -0.3710 25319TIP3 OH232530 1.466 7.011 4.773 0.0530 0.3118 0.9527 25319TIP3 H132531 1.534 7.074 4.796 0.1861 0.3406 0.4859 25319TIP3 H232532 1.443 7.031 4.682 1.6049 -1.6393 0.0413 25320TIP3 OH232533 10.275 8.133 1.394 0.9521 -0.5252 -0.0776 25320TIP3 H132534 10.263 8.079 1.472 0.4113 2.3427 1.9952 25320TIP3 H232535 10.369 8.147 1.388 1.1531 -1.9951 -0.9439 25321TIP3 OH232536 6.211 9.910 9.618 -0.1293 -0.0542 -0.4596 25321TIP3 H132537 6.129 9.960 9.626 -0.5236 -0.6301 -0.8431 25321TIP3 H232538 6.274 9.960 9.669 -1.1696 -0.6002 1.4623 25322TIP3 OH232539 8.913 11.468 10.691 -0.6307 0.2335 0.4217 25322TIP3 H132540 8.998 11.430 10.714 -0.5283 -1.3537 -2.2187 25322TIP3 H232541 8.864 11.470 10.773 1.1351 -0.9863 1.5641 25323TIP3 OH232542 11.008 7.467 12.815 0.0130 0.0666 0.9764 25323TIP3 H132543 10.925 7.477 12.860 -0.3874 0.6421 0.1247 25323TIP3 H232544 11.074 7.493 12.879 -0.4873 0.0943 1.4848 25324TIP3 OH232545 3.692 10.156 12.691 0.2456 -0.4107 -0.5755 25324TIP3 H132546 3.613 10.200 12.659 -0.0255 -1.2208 -1.0399 25324TIP3 H232547 3.721 10.210 12.765 -2.4042 -1.6620 1.5197 25325TIP3 OH232548 2.301 9.030 11.018 0.7202 -0.1115 -0.0451 25325TIP3 H132549 2.249 8.952 10.999 -0.2184 0.5224 -0.1410 25325TIP3 H232550 2.278 9.092 10.948 -0.3766 1.1035 1.3255 25326TIP3 OH232551 5.462 9.415 0.489 0.2145 0.0203 0.0266 25326TIP3 H132552 5.407 9.338 0.507 -0.5525 0.6618 0.4945 25326TIP3 H232553 5.428 9.448 0.406 0.8887 -0.4361 -0.4386 25327TIP3 OH232554 5.986 1.754 0.853 -0.3978 -0.0414 0.1533 25327TIP3 H132555 5.983 1.790 0.764 -3.5018 -0.8726 -0.2059 25327TIP3 H232556 5.900 1.776 0.890 0.4802 -0.5242 2.6375 25328TIP3 OH232557 1.124 9.994 11.015 0.4960 -0.4590 -0.2179 25328TIP3 H132558 1.160 10.041 11.090 0.6819 -0.0238 -0.5741 25328TIP3 H232559 1.087 10.063 10.959 1.9984 -0.5708 -1.4259 25329TIP3 OH232560 4.754 3.046 2.699 0.7764 0.1434 -0.7395 25329TIP3 H132561 4.730 2.957 2.724 0.7217 0.3396 -0.0872 25329TIP3 H232562 4.748 3.046 2.603 -0.7680 -0.1099 -0.6716 25330TIP3 OH232563 6.395 11.457 12.486 0.2924 -0.4572 -0.2237 25330TIP3 H132564 6.365 11.515 12.416 -0.7731 -1.4608 -0.6358 25330TIP3 H232565 6.316 11.440 12.537 0.4847 -1.8880 -0.3711 25331TIP3 OH232566 8.172 2.974 4.241 0.2689 0.1696 -0.1994 25331TIP3 H132567 8.088 3.006 4.209 -0.1954 -1.2621 -0.4445 25331TIP3 H232568 8.191 3.029 4.317 -0.5836 0.9022 -0.5031 25332TIP3 OH232569 11.199 4.618 1.651 -0.5180 0.2129 0.1326 25332TIP3 H132570 11.288 4.649 1.639 0.7485 -2.8480 0.6430 25332TIP3 H232571 11.180 4.632 1.744 -0.5304 0.7643 0.0476 25333TIP3 OH232572 5.637 6.449 9.877 -0.6219 -0.0271 0.0131 25333TIP3 H132573 5.684 6.403 9.947 0.0633 -1.3903 -1.2830 25333TIP3 H232574 5.556 6.478 9.919 -0.5491 -1.4028 1.2256 25334TIP3 OH232575 9.804 8.571 1.113 -0.3320 0.1123 -0.2952 25334TIP3 H132576 9.846 8.520 1.182 0.6439 -0.2707 -1.1493 25334TIP3 H232577 9.728 8.611 1.155 -1.0719 -1.9460 0.4449 25335TIP3 OH232578 2.602 0.819 4.696 0.0396 0.5333 -0.1252 25335TIP3 H132579 2.556 0.775 4.768 1.0152 0.2449 0.3456 25335TIP3 H232580 2.667 0.755 4.667 1.4216 1.6022 0.5075 25336TIP3 OH232581 2.727 4.739 11.174 -0.5164 0.9250 0.1309 25336TIP3 H132582 2.663 4.718 11.106 0.1871 0.8696 -0.5263 25336TIP3 H232583 2.680 4.796 11.235 -1.5844 -0.1856 0.3841 25337TIP3 OH232584 9.534 2.284 13.436 0.1983 0.9497 0.2573 25337TIP3 H132585 9.484 2.342 13.379 0.4157 1.9915 1.0972 25337TIP3 H232586 9.521 2.320 13.524 -2.0545 -1.9228 1.2670 25338TIP3 OH232587 9.862 1.687 11.506 0.3573 0.9841 -0.0735 25338TIP3 H132588 9.815 1.655 11.429 2.6060 -0.7681 -0.8267 25338TIP3 H232589 9.793 1.717 11.566 -1.7530 -1.6760 -0.9643 25339TIP3 OH232590 9.016 11.090 11.365 0.2333 -0.2386 0.1437 25339TIP3 H132591 9.059 11.019 11.413 -0.0003 -0.0962 0.5740 25339TIP3 H232592 8.922 11.071 11.374 0.1987 -1.2329 -1.8381 25340TIP3 OH232593 3.660 1.887 2.686 -0.0266 -0.3732 -0.1793 25340TIP3 H132594 3.628 1.909 2.773 1.5594 -1.1544 0.6515 25340TIP3 H232595 3.593 1.920 2.626 0.2142 2.9197 1.1537 25341TIP3 OH232596 0.394 11.197 12.350 -0.0768 0.2842 0.2879 25341TIP3 H132597 0.406 11.207 12.445 0.7480 -1.4281 0.3956 25341TIP3 H232598 0.301 11.178 12.339 -0.1059 0.1263 0.7938 25342TIP3 OH232599 10.972 0.092 4.962 0.0370 0.2213 0.0799 25342TIP3 H132600 11.038 0.024 4.951 -0.3162 0.1070 -1.5913 25342TIP3 H232601 11.021 0.174 4.960 0.2617 0.0873 0.1116 25343TIP3 OH232602 7.065 1.462 0.608 0.5839 0.2266 -0.0466 25343TIP3 H132603 7.155 1.492 0.594 0.6444 -0.0921 -0.3385 25343TIP3 H232604 7.034 1.437 0.522 0.9865 -1.8071 0.3553 25344TIP3 OH232605 2.437 0.368 10.166 0.5147 -0.4611 0.3617 25344TIP3 H132606 2.386 0.325 10.098 1.4273 0.3169 -0.8473 25344TIP3 H232607 2.487 0.297 10.207 0.8528 -0.7794 -0.5819 25345TIP3 OH232608 6.225 3.650 5.226 0.3873 -0.4645 -0.1929 25345TIP3 H132609 6.192 3.629 5.138 -0.2733 -0.0351 -0.0597 25345TIP3 H232610 6.306 3.601 5.234 0.5976 -0.2877 -1.1520 25346TIP3 OH232611 10.885 9.991 12.418 0.6515 0.0116 0.3779 25346TIP3 H132612 10.820 10.048 12.377 -0.4321 0.3588 2.4659 25346TIP3 H232613 10.927 10.046 12.485 1.1049 -1.0131 0.9652 25347TIP3 OH232614 1.868 0.223 10.055 0.0224 -0.7731 -0.0737 25347TIP3 H132615 1.885 0.252 10.145 0.1940 -1.1002 -0.0017 25347TIP3 H232616 1.785 0.175 10.061 0.7405 -2.0132 0.1694 25348TIP3 OH232617 7.236 3.263 4.254 0.4107 -0.0216 0.4688 25348TIP3 H132618 7.325 3.289 4.276 1.1961 -0.5643 -1.8508 25348TIP3 H232619 7.243 3.170 4.233 -1.0127 -0.4483 1.6961 25349TIP3 OH232620 3.370 4.998 2.022 0.5357 0.7561 0.2087 25349TIP3 H132621 3.413 4.930 2.075 -0.3675 -0.6184 -0.7509 25349TIP3 H232622 3.311 5.042 2.083 1.0886 0.6598 0.8325 25350TIP3 OH232623 2.667 6.357 11.599 0.8651 -0.3941 0.2456 25350TIP3 H132624 2.590 6.360 11.542 1.0742 -0.3454 -0.0333 25350TIP3 H232625 2.690 6.265 11.603 0.6967 -0.4286 0.4609 25351TIP3 OH232626 10.364 0.120 1.011 -0.3198 0.0044 0.1439 25351TIP3 H132627 10.316 0.046 1.049 0.0369 0.2026 0.9957 25351TIP3 H232628 10.296 0.186 0.995 -0.3154 0.4121 1.6530 25352TIP3 OH232629 10.550 4.390 2.649 -0.8055 0.2165 0.2505 25352TIP3 H132630 10.592 4.412 2.566 0.6381 0.0315 0.9010 25352TIP3 H232631 10.594 4.445 2.714 -0.0819 -1.4706 1.2612 25353TIP3 OH232632 3.704 9.854 1.402 0.5556 0.6837 0.4860 25353TIP3 H132633 3.729 9.793 1.472 0.6459 -0.2587 -0.3348 25353TIP3 H232634 3.649 9.919 1.445 -0.6177 -0.7084 1.1678 25354TIP3 OH232635 9.370 4.062 0.284 -0.2608 -0.2435 -0.0807 25354TIP3 H132636 9.346 4.147 0.320 -0.1871 0.9994 -2.7392 25354TIP3 H232637 9.293 4.034 0.234 -0.4675 -2.0249 1.1273 25355TIP3 OH232638 3.720 2.503 0.481 0.1207 -0.4131 -0.1784 25355TIP3 H132639 3.692 2.422 0.437 1.0829 -1.2065 0.6179 25355TIP3 H232640 3.801 2.479 0.525 0.1946 0.8893 0.4308 25356TIP3 OH232641 9.710 1.539 10.422 0.1831 0.6939 0.1588 25356TIP3 H132642 9.708 1.620 10.473 3.1617 0.4999 0.7583 25356TIP3 H232643 9.789 1.547 10.368 -0.3941 -1.1113 -1.0315 25357TIP3 OH232644 8.039 3.339 13.236 0.0470 0.9673 -0.6701 25357TIP3 H132645 8.109 3.280 13.208 -0.3258 0.0812 0.1979 25357TIP3 H232646 7.999 3.294 13.311 -1.4542 1.4496 -1.1553 25358TIP3 OH232647 4.018 9.656 11.688 -0.3953 -0.0339 -0.1533 25358TIP3 H132648 4.099 9.646 11.739 -1.8673 -0.0732 2.3068 25358TIP3 H232649 4.013 9.749 11.670 0.0944 0.0027 -0.1200 25359TIP3 OH232650 1.785 1.290 11.809 0.3472 0.0979 -0.0054 25359TIP3 H132651 1.726 1.332 11.746 1.2401 1.5985 0.1189 25359TIP3 H232652 1.846 1.240 11.754 -0.0504 -0.1743 -0.2094 25360TIP3 OH232653 7.667 2.210 13.090 -0.3131 -0.4150 0.4567 25360TIP3 H132654 7.733 2.156 13.047 -0.0789 0.4084 -0.2597 25360TIP3 H232655 7.712 2.245 13.167 0.0276 -0.0529 0.1039 25361TIP3 OH232656 6.812 4.759 12.666 0.5578 0.0634 -0.1521 25361TIP3 H132657 6.855 4.764 12.581 0.9283 -0.7979 -0.0304 25361TIP3 H232658 6.869 4.809 12.725 3.3283 -3.7034 0.7268 25362TIP3 OH232659 9.509 0.189 10.794 -0.2319 0.1427 -0.0161 25362TIP3 H132660 9.532 0.161 10.883 -1.0112 2.1740 0.8898 25362TIP3 H232661 9.484 0.281 10.804 1.0000 0.8544 -2.5690 25363TIP3 OH232662 3.651 9.934 12.895 0.1873 -0.3980 -0.0651 25363TIP3 H132663 3.652 9.995 12.822 0.1712 0.9094 0.9938 25363TIP3 H232664 3.580 9.964 12.951 -0.6222 -2.1263 -0.1020 25364TIP3 OH232665 1.272 8.428 10.012 -0.3267 0.1610 -0.1917 25364TIP3 H132666 1.355 8.476 10.010 0.3591 -0.8556 1.6999 25364TIP3 H232667 1.219 8.471 9.945 1.3710 1.4694 -0.7882 25365TIP3 OH232668 2.561 3.304 10.625 -0.3305 -0.2914 0.1917 25365TIP3 H132669 2.575 3.380 10.569 -0.5583 0.2711 0.8797 25365TIP3 H232670 2.618 3.237 10.589 2.0283 1.0502 1.2033 25366TIP3 OH232671 3.516 1.204 2.944 0.0650 -0.3100 0.7204 25366TIP3 H132672 3.536 1.115 2.974 1.1537 -0.6318 -0.8162 25366TIP3 H232673 3.421 1.209 2.946 0.0210 -1.2115 1.6354 25367TIP3 OH232674 7.015 9.555 3.659 -0.5973 -0.4322 0.0730 25367TIP3 H132675 7.043 9.477 3.611 0.0229 0.8049 -1.6641 25367TIP3 H232676 7.092 9.581 3.709 -0.0712 0.3395 -1.1151 25368TIP3 OH232677 9.671 2.001 12.113 0.1312 -0.2759 0.4567 25368TIP3 H132678 9.747 1.980 12.058 -0.5320 -0.9990 -0.2198 25368TIP3 H232679 9.659 1.923 12.167 0.2248 0.0739 0.9859 25369TIP3 OH232680 9.674 9.348 0.077 -0.2507 0.1167 -0.5065 25369TIP3 H132681 9.720 9.325 -0.003 0.2531 -0.8836 0.0486 25369TIP3 H232682 9.624 9.426 0.055 -1.5831 -1.1911 -2.3133 25370TIP3 OH232683 1.220 4.667 10.314 0.4682 -0.5589 -0.5248 25370TIP3 H132684 1.183 4.579 10.300 0.6961 -0.6732 -0.4217 25370TIP3 H232685 1.262 4.689 10.231 -0.5368 -0.0812 -0.9151 25371TIP3 OH232686 10.894 5.698 12.328 0.1418 0.5659 0.3675 25371TIP3 H132687 10.950 5.631 12.366 1.2580 1.4809 0.3864 25371TIP3 H232688 10.805 5.672 12.352 0.5310 -0.9863 0.2290 25372TIP3 OH232689 1.718 7.814 3.776 -0.1829 0.2625 0.0389 25372TIP3 H132690 1.772 7.768 3.840 0.3966 -0.1959 -0.7692 25372TIP3 H232691 1.642 7.758 3.763 -0.1506 0.2070 0.0908 25373TIP3 OH232692 8.219 4.550 0.948 0.6437 -0.5136 0.5200 25373TIP3 H132693 8.150 4.513 1.004 0.5043 -0.4666 0.3782 25373TIP3 H232694 8.204 4.644 0.951 0.5820 -0.5187 0.3274 25374TIP3 OH232695 1.319 4.276 10.347 -0.0476 0.3060 -0.0069 25374TIP3 H132696 1.319 4.215 10.273 0.1457 1.8697 -1.3550 25374TIP3 H232697 1.297 4.222 10.423 0.8927 -1.5579 -1.0130 25375TIP3 OH232698 6.253 4.066 1.989 -0.3985 0.1292 0.2193 25375TIP3 H132699 6.269 4.144 1.937 1.1527 -0.3875 -0.1336 25375TIP3 H232700 6.255 3.994 1.926 -0.1386 -0.3412 0.7511 25376TIP3 OH232701 10.092 9.193 9.503 -0.1199 0.1956 -0.1426 25376TIP3 H132702 10.041 9.114 9.485 -0.4990 0.0940 1.2499 25376TIP3 H232703 10.165 9.164 9.557 0.1331 0.6954 -0.2075 25377TIP3 OH232704 10.867 11.507 1.653 0.0753 -0.5428 0.0720 25377TIP3 H132705 10.913 11.562 1.589 1.1111 -0.2885 1.0064 25377TIP3 H232706 10.806 11.565 1.697 -0.0240 -0.5215 -0.0941 25378TIP3 OH232707 9.324 4.176 2.686 0.2120 -0.1283 0.5199 25378TIP3 H132708 9.264 4.251 2.693 -0.0134 -0.3741 1.3568 25378TIP3 H232709 9.410 4.216 2.676 0.6998 0.4511 4.9910 25379TIP3 OH232710 6.881 5.389 0.625 -0.1360 -0.7141 -0.0543 25379TIP3 H132711 6.894 5.316 0.686 -0.6004 -0.5610 0.2423 25379TIP3 H232712 6.789 5.380 0.598 0.0815 -0.8090 -0.7800 25380TIP3 OH232713 6.468 2.103 9.045 -0.7083 0.3764 0.1972 25380TIP3 H132714 6.474 2.061 8.959 0.6449 0.5871 0.1742 25380TIP3 H232715 6.403 2.171 9.033 1.0063 1.8612 -1.3196 25381TIP3 OH232716 4.461 7.150 12.765 0.4297 0.0981 -0.2903 25381TIP3 H132717 4.495 7.089 12.830 0.1266 -0.2583 -0.4637 25381TIP3 H232718 4.534 7.163 12.704 0.7034 0.4072 0.0985 25382TIP3 OH232719 7.428 4.603 9.519 -0.0523 -0.4812 -0.4115 25382TIP3 H132720 7.400 4.541 9.587 -0.4187 -0.0985 -0.2067 25382TIP3 H232721 7.348 4.646 9.491 0.4244 1.6289 1.1592 25383TIP3 OH232722 8.424 3.813 11.991 0.4381 0.0475 0.1125 25383TIP3 H132723 8.470 3.879 11.939 0.8514 0.3481 0.8450 25383TIP3 H232724 8.375 3.863 12.056 1.5655 -0.3773 1.3374 25384TIP3 OH232725 10.188 7.613 1.118 -0.6335 0.1019 0.3900 25384TIP3 H132726 10.219 7.649 1.201 1.2253 -0.6802 0.0807 25384TIP3 H232727 10.141 7.533 1.143 2.3718 -1.7610 0.6316 25385TIP3 OH232728 6.261 5.767 9.540 -0.1160 0.0226 -0.2945 25385TIP3 H132729 6.357 5.769 9.536 -0.1451 0.2454 -1.0975 25385TIP3 H232730 6.233 5.754 9.449 -0.8422 -0.4998 -0.0102 25386TIP3 OH232731 8.812 6.529 1.466 0.8410 0.5330 -0.3087 25386TIP3 H132732 8.755 6.503 1.393 1.0157 1.2288 -0.6957 25386TIP3 H232733 8.760 6.510 1.544 0.3671 0.4706 -0.6358 25387TIP3 OH232734 8.015 8.448 9.404 -0.0464 -0.5255 0.1757 25387TIP3 H132735 7.960 8.456 9.482 -0.3439 -0.7076 -0.0125 25387TIP3 H232736 8.045 8.358 9.405 -0.9035 -0.8331 -0.4766 25388TIP3 OH232737 11.423 1.652 8.907 -0.2288 0.8560 -0.0391 25388TIP3 H132738 11.482 1.591 8.863 0.8891 1.7466 0.1892 25388TIP3 H232739 11.362 1.596 8.955 0.2136 -0.0852 -0.5417 25389TIP3 OH232740 5.844 8.497 3.379 0.0554 -0.2937 0.8298 25389TIP3 H132741 5.755 8.463 3.381 -0.7770 1.7879 2.4024 25389TIP3 H232742 5.839 8.581 3.424 2.7740 0.0108 0.7348 25390TIP3 OH232743 3.996 1.412 8.815 -0.4826 0.2153 0.0447 25390TIP3 H132744 4.004 1.422 8.720 -0.0719 1.7179 0.2160 25390TIP3 H232745 4.066 1.350 8.838 -1.3427 -1.0992 -0.7511 25391TIP3 OH232746 7.494 3.724 11.562 0.3035 0.2569 -1.0079 25391TIP3 H132747 7.501 3.720 11.466 0.8786 -1.1489 -0.9252 25391TIP3 H232748 7.403 3.703 11.580 0.6626 -1.6379 -1.1802 25392TIP3 OH232749 2.909 1.370 11.235 0.1190 -0.1236 -0.4366 25392TIP3 H132750 2.923 1.369 11.140 0.4644 -0.5367 -0.3867 25392TIP3 H232751 2.832 1.314 11.248 0.4969 -0.6482 -0.4163 25393TIP3 OH232752 10.720 9.443 13.362 0.2320 0.0245 -0.0794 25393TIP3 H132753 10.672 9.441 13.280 -1.1888 -1.3612 0.7320 25393TIP3 H232754 10.751 9.353 13.375 -0.5024 -0.0556 1.3960 25394TIP3 OH232755 5.674 0.559 1.888 0.5576 0.3240 0.5346 25394TIP3 H132756 5.625 0.635 1.858 0.1763 0.0719 0.5130 25394TIP3 H232757 5.766 0.584 1.877 0.4344 0.3496 -0.5882 25395TIP3 OH232758 2.597 0.481 1.357 -0.1215 -0.1213 0.3117 25395TIP3 H132759 2.604 0.386 1.346 1.8264 0.0088 -0.0995 25395TIP3 H232760 2.506 0.497 1.381 -1.0595 -1.8803 -1.7627 25396TIP3 OH232761 6.787 0.572 2.736 -0.0804 0.0826 -0.8045 25396TIP3 H132762 6.839 0.544 2.811 0.2526 2.0006 -0.2725 25396TIP3 H232763 6.706 0.523 2.743 -0.5906 1.1511 1.5782 25397TIP3 OH232764 9.611 4.273 9.340 -0.0993 0.5017 0.1376 25397TIP3 H132765 9.688 4.329 9.330 1.6501 -1.6308 0.9742 25397TIP3 H232766 9.597 4.234 9.254 0.3459 0.1930 0.2024 25398TIP3 OH232767 1.835 8.676 2.126 0.0953 0.1429 -0.1526 25398TIP3 H132768 1.795 8.744 2.180 0.6099 1.2074 -1.0650 25398TIP3 H232769 1.762 8.617 2.104 -0.6764 1.2025 -0.5320 25399TIP3 OH232770 11.033 10.498 11.828 -0.7725 -0.2944 -0.1708 25399TIP3 H132771 11.093 10.573 11.831 -2.2273 0.8733 0.4128 25399TIP3 H232772 10.968 10.516 11.895 -2.4691 -0.9429 -1.5750 25400TIP3 OH232773 1.669 7.080 11.659 -0.6964 0.6005 -0.2964 25400TIP3 H132774 1.583 7.101 11.693 0.0066 2.0218 0.6866 25400TIP3 H232775 1.700 7.008 11.715 -1.1549 0.1919 -0.5545 25401TIP3 OH232776 5.755 11.022 9.272 -0.3449 0.6077 0.0661 25401TIP3 H132777 5.796 11.072 9.342 2.7208 0.9414 -1.7657 25401TIP3 H232778 5.781 10.931 9.289 0.2605 0.6669 -0.4894 25402TIP3 OH232779 1.522 5.015 1.506 -0.1728 0.0609 -0.1414 25402TIP3 H132780 1.575 4.980 1.578 -0.3540 -0.4120 -0.2333 25402TIP3 H232781 1.491 5.100 1.538 0.9144 0.5052 -0.2164 25403TIP3 OH232782 11.310 0.135 3.123 0.1874 -0.4878 0.5511 25403TIP3 H132783 11.291 0.046 3.155 1.6760 -1.4168 -0.9613 25403TIP3 H232784 11.360 0.175 3.193 -0.8811 -0.6706 1.4405 25404TIP3 OH232785 0.940 1.350 0.567 -0.0301 -0.6308 -0.5055 25404TIP3 H132786 1.016 1.353 0.510 0.2792 0.9277 -0.0516 25404TIP3 H232787 0.975 1.359 0.656 -0.6779 -0.6722 -0.2338 25405TIP3 OH232788 6.111 1.740 0.060 -0.0157 0.1811 -0.0941 25405TIP3 H132789 6.068 1.656 0.047 -0.0380 0.2913 -0.7512 25405TIP3 H232790 6.106 1.755 0.155 -0.4883 -0.3031 -0.0380 25406TIP3 OH232791 1.621 1.535 2.901 -0.0481 -0.1241 0.3893 25406TIP3 H132792 1.535 1.499 2.882 -0.2129 0.2964 0.3328 25406TIP3 H232793 1.606 1.601 2.968 0.1444 0.3595 -0.0309 25407TIP3 OH232794 9.134 7.004 0.772 -0.7081 0.0985 -0.1761 25407TIP3 H132795 9.192 6.929 0.786 -1.2515 -0.2555 0.2103 25407TIP3 H232796 9.072 7.001 0.845 -0.7689 0.8957 -0.1809 25408TIP3 OH232797 1.682 1.213 12.067 0.1611 0.6567 -0.7707 25408TIP3 H132798 1.706 1.257 11.985 0.0408 0.1078 -1.1120 25408TIP3 H232799 1.601 1.166 12.045 -1.6014 2.9329 0.5013 25409TIP3 OH232800 4.532 10.992 2.111 -0.4376 0.0471 0.5437 25409TIP3 H132801 4.620 10.987 2.073 -0.0025 0.4940 1.4681 25409TIP3 H232802 4.475 10.958 2.042 0.5763 -1.3902 0.3408 25410TIP3 OH232803 3.447 7.888 3.017 -0.2031 0.1281 0.3741 25410TIP3 H132804 3.406 7.962 2.970 -1.9340 -1.5613 -0.9374 25410TIP3 H232805 3.383 7.817 3.009 1.6880 -1.7181 1.0325 25411TIP3 OH232806 2.863 6.713 2.415 -0.1525 -0.0084 0.1067 25411TIP3 H132807 2.914 6.651 2.362 -0.7859 -0.9629 0.5811 25411TIP3 H232808 2.832 6.661 2.489 0.9854 1.3663 1.6372 25412TIP3 OH232809 11.282 8.907 9.828 -0.3458 0.5914 -0.0423 25412TIP3 H132810 11.303 8.820 9.861 -2.4476 -0.1678 -0.5248 25412TIP3 H232811 11.320 8.967 9.892 1.0132 -0.6628 0.3822 25413TIP3 OH232812 10.402 5.108 4.662 0.1055 -0.2547 0.4467 25413TIP3 H132813 10.442 5.162 4.730 -0.6733 0.3756 0.4270 25413TIP3 H232814 10.325 5.158 4.634 1.3004 0.3716 -2.0926 25414TIP3 OH232815 9.700 11.500 9.433 0.5306 -0.4509 0.1447 25414TIP3 H132816 9.656 11.497 9.518 1.3334 -1.4254 0.5562 25414TIP3 H232817 9.789 11.470 9.452 0.2007 -2.6225 -1.3534 25415TIP3 OH232818 4.351 8.994 0.011 0.3965 -0.4046 -0.1695 25415TIP3 H132819 4.339 8.914 0.063 -2.4498 1.5794 2.5956 25415TIP3 H232820 4.443 9.017 0.025 0.2301 -1.0258 2.4927 25416TIP3 OH232821 6.603 7.195 11.514 0.1803 0.2238 0.7489 25416TIP3 H132822 6.516 7.208 11.479 -0.5644 -3.0403 1.0567 25416TIP3 H232823 6.589 7.157 11.601 1.9003 -0.2181 0.8807 25417TIP3 OH232824 7.538 0.981 10.639 -0.0701 0.3056 -0.0297 25417TIP3 H132825 7.502 0.893 10.647 0.3592 0.1127 -0.2290 25417TIP3 H232826 7.592 0.979 10.560 0.0258 0.7160 0.0209 25418TIP3 OH232827 9.282 3.204 10.581 0.5237 -0.6417 0.2908 25418TIP3 H132828 9.378 3.207 10.576 0.4647 1.0498 -0.2691 25418TIP3 H232829 9.258 3.275 10.640 -0.4339 -0.5168 -0.2261 25419TIP3 OH232830 6.647 1.782 9.119 0.6543 -0.2956 0.8404 25419TIP3 H132831 6.588 1.752 9.050 1.0542 -0.4545 0.5635 25419TIP3 H232832 6.591 1.832 9.178 0.8091 2.3205 -1.0837 25420TIP3 OH232833 7.932 8.789 12.323 0.1141 0.1146 0.1383 25420TIP3 H132834 7.921 8.740 12.242 2.4024 0.4442 -0.4302 25420TIP3 H232835 7.919 8.724 12.392 -2.5882 -0.0201 -0.3935 25421TIP3 OH232836 8.160 0.208 2.084 0.6984 0.2557 0.0633 25421TIP3 H132837 8.115 0.136 2.039 0.4883 0.5100 -0.1322 25421TIP3 H232838 8.182 0.171 2.170 -1.1666 0.5636 0.7214 25422TIP3 OH232839 3.952 6.504 10.500 -0.0585 0.0127 -0.1182 25422TIP3 H132840 3.931 6.413 10.518 -1.3474 0.6200 1.6981 25422TIP3 H232841 3.965 6.507 10.405 -0.4493 -1.9601 -0.2747 25423TIP3 OH232842 1.361 10.491 11.766 -0.4959 -0.3922 -0.5449 25423TIP3 H132843 1.412 10.428 11.817 -2.0310 -0.0651 1.5478 25423TIP3 H232844 1.426 10.550 11.728 0.7858 -1.3422 0.1042 25424TIP3 OH232845 2.671 10.971 1.025 -0.1165 -0.7466 0.8117 25424TIP3 H132846 2.609 11.042 1.012 -0.0906 -1.0665 -1.4537 25424TIP3 H232847 2.619 10.891 1.018 0.3444 -0.9932 0.0414 25425TIP3 OH232848 0.607 2.827 9.650 -0.1317 -0.3655 0.3121 25425TIP3 H132849 0.647 2.745 9.621 1.1538 -0.9371 3.3811 25425TIP3 H232850 0.659 2.896 9.608 1.4698 -1.1300 0.9870 25426TIP3 OH232851 1.647 0.574 3.481 -0.3024 -0.1887 0.0744 25426TIP3 H132852 1.679 0.559 3.570 -0.8049 -0.1705 0.2598 25426TIP3 H232853 1.611 0.663 3.482 0.4485 0.1285 -0.3738 25427TIP3 OH232854 8.715 6.818 3.214 -0.0947 0.0016 -0.3737 25427TIP3 H132855 8.636 6.776 3.181 0.7158 -1.6343 -0.3454 25427TIP3 H232856 8.693 6.911 3.220 -2.0143 -0.4273 -0.3104 25428TIP3 OH232857 3.097 4.617 12.011 -0.5129 0.2684 0.5769 25428TIP3 H132858 3.084 4.532 11.969 -0.0381 0.4955 -0.0466 25428TIP3 H232859 3.127 4.595 12.100 -0.5431 -0.2156 0.4702 25429TIP3 OH232860 8.467 5.559 2.616 0.5641 0.2223 0.5153 25429TIP3 H132861 8.464 5.616 2.539 0.0242 0.9756 1.0708 25429TIP3 H232862 8.550 5.579 2.658 1.4986 -1.1705 -0.5626 25430TIP3 OH232863 6.297 0.756 9.753 -0.0124 -0.2818 0.4551 25430TIP3 H132864 6.343 0.672 9.754 -1.4293 -1.0825 0.9304 25430TIP3 H232865 6.236 0.751 9.827 -2.2391 -0.0796 -1.2568 25431TIP3 OH232866 4.718 10.558 12.049 0.3246 0.2824 0.0406 25431TIP3 H132867 4.785 10.617 12.083 -1.8444 2.5708 0.6919 25431TIP3 H232868 4.658 10.614 12.000 -2.2030 -1.2091 1.1815 25432TIP3 OH232869 7.079 4.717 11.262 0.7534 0.2853 0.2012 25432TIP3 H132870 7.165 4.743 11.231 0.9159 -1.1615 -0.6712 25432TIP3 H232871 7.057 4.640 11.209 0.0722 -0.9737 2.1946 25433TIP3 OH232872 11.099 3.028 2.332 -0.4718 -0.5965 -0.5109 25433TIP3 H132873 11.100 2.945 2.284 0.2641 0.1200 -1.7781 25433TIP3 H232874 11.160 3.084 2.284 -0.5166 0.4935 0.6699 25434TIP3 OH232875 10.719 3.618 4.695 -0.4281 1.1891 -0.3508 25434TIP3 H132876 10.710 3.701 4.648 2.2410 1.6410 -0.2299 25434TIP3 H232877 10.805 3.586 4.670 -0.3743 -0.3087 1.5440 25435TIP3 OH232878 11.465 10.072 1.857 0.6289 -0.0789 -0.0414 25435TIP3 H132879 11.427 10.075 1.769 1.5397 0.3258 -0.4266 25435TIP3 H232880 11.498 10.160 1.872 -1.2175 0.3982 1.4952 25436TIP3 OH232881 10.953 11.057 1.617 -0.1203 0.0900 0.3089 25436TIP3 H132882 10.949 10.961 1.615 0.1391 0.0720 0.5884 25436TIP3 H232883 10.978 11.081 1.528 -0.4460 -0.0864 0.1647 25437TIP3 OH232884 10.447 0.358 10.332 0.1230 0.0848 -0.2425 25437TIP3 H132885 10.490 0.282 10.295 -0.6866 -0.4146 -0.1857 25437TIP3 H232886 10.362 0.361 10.288 1.1346 2.5341 -2.2549 25438TIP3 OH232887 0.786 4.099 5.132 -0.4265 0.2694 -0.2874 25438TIP3 H132888 0.825 4.048 5.203 -1.2247 -1.6280 -1.1521 25438TIP3 H232889 0.738 4.035 5.080 -2.7943 2.1324 -0.5649 25439TIP3 OH232890 6.172 6.639 9.965 -0.1589 0.0251 -0.1646 25439TIP3 H132891 6.081 6.611 9.973 -0.7064 1.5127 -0.8128 25439TIP3 H232892 6.175 6.725 10.008 1.2696 -0.5703 1.0561 25440TIP3 OH232893 10.227 7.323 10.321 -0.5112 0.1918 -0.8561 25440TIP3 H132894 10.156 7.371 10.278 -1.1884 0.5232 0.5688 25440TIP3 H232895 10.302 7.382 10.316 -1.3722 1.5376 1.0018 25441TIP3 OH232896 3.864 7.436 1.390 -0.3993 0.7459 0.5931 25441TIP3 H132897 3.876 7.529 1.370 1.1334 0.4157 -0.1583 25441TIP3 H232898 3.853 7.433 1.485 0.5636 1.6115 0.7534 25442TIP3 OH232899 4.870 1.561 2.478 -0.2493 0.4003 0.5876 25442TIP3 H132900 4.851 1.481 2.528 -0.7105 0.3815 0.3854 25442TIP3 H232901 4.822 1.630 2.523 -0.8045 0.3548 0.0740 25443TIP3 OH232902 11.446 10.476 8.423 0.5726 0.1721 -0.2284 25443TIP3 H132903 11.486 10.547 8.373 -0.1135 -0.7003 -2.1007 25443TIP3 H232904 11.352 10.495 8.422 0.2259 -1.3494 -1.8504 25444TIP3 OH232905 7.490 9.000 2.945 0.1728 0.8004 -0.2386 25444TIP3 H132906 7.401 9.032 2.959 -0.4860 -1.6704 1.9511 25444TIP3 H232907 7.483 8.941 2.870 -0.2537 -0.0568 0.4623 25445TIP3 OH232908 1.570 8.370 3.777 0.2608 -0.0418 0.2915 25445TIP3 H132909 1.529 8.428 3.840 0.7087 -1.0604 1.5748 25445TIP3 H232910 1.594 8.427 3.704 -2.4118 0.7734 -0.0670 25446TIP3 OH232911 8.910 10.388 4.107 0.3021 0.5043 -0.4975 25446TIP3 H132912 9.003 10.369 4.114 0.3399 0.1487 -1.6789 25446TIP3 H232913 8.886 10.356 4.020 -1.4463 -1.5885 0.6771 25447TIP3 OH232914 11.156 0.559 13.059 0.1302 0.0636 -0.4346 25447TIP3 H132915 11.162 0.464 13.048 3.0998 -0.0984 1.5538 25447TIP3 H232916 11.078 0.572 13.113 1.6617 -1.7035 2.4474 25448TIP3 OH232917 5.011 9.592 1.293 0.1836 0.3968 0.2717 25448TIP3 H132918 5.057 9.558 1.369 -0.5915 0.9953 1.0250 25448TIP3 H232919 4.979 9.678 1.320 -1.9090 -0.2363 0.0300 25449TIP3 OH232920 10.875 9.633 1.612 -0.1294 0.0806 -0.1021 25449TIP3 H132921 10.813 9.592 1.672 1.0428 -1.8506 -0.1260 25449TIP3 H232922 10.930 9.687 1.668 0.3398 -0.9421 0.4440 25450TIP3 OH232923 2.892 5.547 4.458 -0.7067 -0.5837 0.0497 25450TIP3 H132924 2.796 5.552 4.449 -0.8932 0.0171 1.9314 25450TIP3 H232925 2.923 5.630 4.422 -0.8866 -0.7804 -0.5692 25451TIP3 OH232926 7.403 2.818 2.238 0.1474 0.0513 0.6936 25451TIP3 H132927 7.480 2.869 2.263 0.3747 0.3878 -0.6124 25451TIP3 H232928 7.411 2.808 2.143 -0.2486 -1.8539 0.8283 25452TIP3 OH232929 2.965 10.563 2.555 0.2833 -0.4429 -0.3129 25452TIP3 H132930 2.937 10.489 2.501 1.4542 -1.1459 -0.0112 25452TIP3 H232931 3.022 10.523 2.622 -0.2454 0.5435 0.7599 25453TIP3 OH232932 10.061 0.154 1.401 -0.4423 -0.5173 -0.7506 25453TIP3 H132933 10.078 0.245 1.425 -0.1658 -0.4624 -1.1523 25453TIP3 H232934 9.985 0.130 1.454 1.0204 -0.8725 1.3190 25454TIP3 OH232935 3.276 8.426 11.638 -0.4108 -0.1252 0.0666 25454TIP3 H132936 3.236 8.434 11.552 2.1983 0.6131 -1.1865 25454TIP3 H232937 3.327 8.345 11.634 -0.6043 -0.3150 1.0812 25455TIP3 OH232938 7.543 1.854 12.092 -0.1072 0.4712 0.8480 25455TIP3 H132939 7.596 1.792 12.043 -1.1048 -0.1887 0.5818 25455TIP3 H232940 7.456 1.814 12.097 -0.4351 1.2492 1.7923 25456TIP3 OH232941 0.953 7.665 2.582 -0.3792 -0.5678 -0.3375 25456TIP3 H132942 1.048 7.671 2.592 -0.3828 -0.1049 -0.5182 25456TIP3 H232943 0.924 7.756 2.573 -1.0555 -0.5540 1.5619 25457TIP3 OH232944 5.896 6.414 3.107 0.6015 -0.2302 0.5735 25457TIP3 H132945 5.974 6.462 3.135 -0.1978 0.4419 1.7374 25457TIP3 H232946 5.918 6.322 3.120 2.3394 -0.3263 -2.1389 25458TIP3 OH232947 5.167 1.536 2.004 0.1324 0.1498 -0.5646 25458TIP3 H132948 5.256 1.521 2.035 0.3910 1.8766 -0.3731 25458TIP3 H232949 5.116 1.551 2.084 -0.1546 -0.0094 -0.7164 25459TIP3 OH232950 7.702 9.101 8.806 -0.1128 -0.4637 -0.2131 25459TIP3 H132951 7.684 9.158 8.732 2.8544 -0.8879 -1.3894 25459TIP3 H232952 7.784 9.133 8.842 0.9533 -3.1096 -0.0694 25460TIP3 OH232953 1.812 4.889 13.170 0.2453 -0.9860 0.3980 25460TIP3 H132954 1.750 4.962 13.180 1.1335 -0.3465 1.5527 25460TIP3 H232955 1.818 4.876 13.075 0.8583 1.1849 0.0703 25461TIP3 OH232956 2.873 3.150 11.448 0.1626 -0.4650 0.4271 25461TIP3 H132957 2.846 3.076 11.394 0.3318 0.1739 -0.5505 25461TIP3 H232958 2.958 3.176 11.413 0.1066 0.1944 0.7553 25462TIP3 OH232959 1.234 8.965 4.281 0.1796 -0.5605 -0.0740 25462TIP3 H132960 1.156 8.973 4.337 -0.2905 -0.6777 -0.7060 25462TIP3 H232961 1.305 9.001 4.334 -0.2445 -0.7498 0.6323 25463TIP3 OH232962 11.000 9.097 10.478 0.3200 -0.1086 0.0686 25463TIP3 H132963 10.907 9.079 10.490 0.6783 -2.9639 -0.5357 25463TIP3 H232964 11.038 9.084 10.565 0.2809 -0.1748 0.0761 25464TIP3 OH232965 5.539 3.453 1.480 -0.5681 0.0251 -0.5692 25464TIP3 H132966 5.498 3.380 1.433 -1.5114 0.6325 -0.7182 25464TIP3 H232967 5.499 3.532 1.443 0.5549 0.6460 -0.5315 25465TIP3 OH232968 8.263 0.877 3.344 -0.2085 -0.3969 -0.3442 25465TIP3 H132969 8.238 0.796 3.300 2.1009 -0.7651 -1.1520 25465TIP3 H232970 8.304 0.848 3.426 -0.7061 0.0585 0.0737 25466TIP3 OH232971 1.528 5.505 2.807 -0.3614 -0.0981 0.3512 25466TIP3 H132972 1.617 5.478 2.785 -0.1387 -0.4519 1.5794 25466TIP3 H232973 1.490 5.534 2.724 -0.1643 -2.8380 -0.7878 25467TIP3 OH232974 11.203 1.253 10.451 0.3350 0.3592 0.2407 25467TIP3 H132975 11.137 1.286 10.512 0.7310 0.1944 0.7612 25467TIP3 H232976 11.154 1.195 10.392 0.1593 -0.4454 1.1629 25468TIP3 OH232977 11.004 2.231 9.423 -0.0467 0.4453 -0.1050 25468TIP3 H132978 11.050 2.201 9.344 0.1770 -1.6272 0.7572 25468TIP3 H232979 11.019 2.326 9.425 -0.1223 0.5803 -2.5691 25469TIP3 OH232980 9.089 1.705 4.744 -0.4005 -0.2090 0.1413 25469TIP3 H132981 9.145 1.703 4.667 0.2653 2.2717 0.4746 25469TIP3 H232982 9.134 1.650 4.808 1.1489 0.8605 0.0365 25470TIP3 OH232983 5.351 11.369 11.016 -0.0056 0.0442 0.1815 25470TIP3 H132984 5.396 11.447 11.048 1.5904 -0.9404 0.4344 25470TIP3 H232985 5.416 11.299 11.024 -1.2023 -1.1950 -0.6027 25471TIP3 OH232986 10.946 7.028 9.647 0.2434 -0.2198 -0.1262 25471TIP3 H132987 10.868 7.001 9.695 0.5391 -0.0396 0.4606 25471TIP3 H232988 10.992 7.087 9.707 0.9326 -0.4824 -0.3918 25472TIP3 OH232989 1.193 10.066 2.338 -0.2992 -0.1362 0.3864 25472TIP3 H132990 1.149 10.018 2.409 -2.2486 1.1425 0.1426 25472TIP3 H232991 1.123 10.087 2.277 0.6418 2.0478 -0.0381 25473TIP3 OH232992 0.060 6.172 11.700 -0.9129 0.0019 0.2566 25473TIP3 H132993 0.102 6.120 11.769 -1.8393 1.3417 1.9008 25473TIP3 H232994 0.127 6.233 11.671 -0.4142 -0.7920 -0.3149 25474TIP3 OH232995 10.258 6.109 0.551 0.1518 -0.4966 -0.1139 25474TIP3 H132996 10.301 6.156 0.480 2.3746 1.0855 2.0664 25474TIP3 H232997 10.189 6.168 0.582 -0.2184 -0.7862 -0.3820 25475TIP3 OH232998 3.773 5.354 11.214 -0.1282 -0.5066 0.5777 25475TIP3 H132999 3.677 5.349 11.213 -0.2006 0.4799 -0.3299 25475TIP3 H233000 3.792 5.440 11.251 0.3090 0.1401 -1.0304 25476TIP3 OH233001 9.690 9.467 0.365 0.0989 0.0291 -0.0249 25476TIP3 H133002 9.745 9.446 0.289 -1.0255 1.7510 -1.3942 25476TIP3 H233003 9.686 9.385 0.414 0.5340 -1.2879 -2.0401 25477TIP3 OH233004 8.589 10.748 0.646 -0.0090 -0.2099 -0.2485 25477TIP3 H133005 8.663 10.775 0.701 -0.5707 -0.2375 0.5405 25477TIP3 H233006 8.515 10.799 0.679 -0.0198 1.1105 -2.1493 25478TIP3 OH233007 1.319 7.851 0.991 0.2305 0.4942 0.5759 25478TIP3 H133008 1.394 7.807 0.952 -1.1991 -1.2159 -0.3773 25478TIP3 H233009 1.358 7.910 1.056 2.4779 1.0157 -1.1135 25479TIP3 OH233010 9.183 1.803 0.866 -0.5816 0.3707 0.6398 25479TIP3 H133011 9.207 1.719 0.906 0.0995 1.4947 2.7491 25479TIP3 H233012 9.222 1.800 0.779 1.3908 -0.6202 1.4991 25480TIP3 OH233013 10.438 7.834 2.330 -0.4300 -0.2939 0.2871 25480TIP3 H133014 10.525 7.796 2.322 1.2208 2.8592 1.4267 25480TIP3 H233015 10.420 7.833 2.424 -1.1390 0.0933 0.1601 25481TIP3 OH233016 7.325 7.457 10.858 0.2304 -0.1606 0.2572 25481TIP3 H133017 7.250 7.431 10.911 -0.0491 1.2548 0.5984 25481TIP3 H233018 7.389 7.488 10.922 0.1589 0.9078 -0.1778 25482TIP3 OH233019 6.170 10.031 12.542 -0.1830 -0.1030 -0.0351 25482TIP3 H133020 6.259 9.998 12.552 -0.1767 0.3177 1.6158 25482TIP3 H233021 6.124 9.961 12.496 0.6931 -0.8854 0.2486 25483TIP3 OH233022 6.264 5.566 10.041 0.0230 -0.0544 0.4160 25483TIP3 H133023 6.197 5.632 10.022 0.7262 0.4096 -0.5171 25483TIP3 H233024 6.339 5.591 9.987 0.0512 -2.0609 -0.5467 25484TIP3 OH233025 7.732 8.685 8.751 -0.2597 -0.3041 0.7036 25484TIP3 H133026 7.742 8.590 8.762 -1.3758 -0.6620 -0.9980 25484TIP3 H233027 7.763 8.702 8.661 -1.3819 0.7094 0.4835 25485TIP3 OH233028 3.498 4.223 9.774 0.5965 0.5280 0.7771 25485TIP3 H133029 3.568 4.189 9.719 -0.1224 0.7974 -0.3335 25485TIP3 H233030 3.542 4.286 9.831 0.9947 2.1827 -1.2348 25486TIP3 OH233031 1.533 7.552 9.966 -0.2387 -0.3341 0.5437 25486TIP3 H133032 1.623 7.544 9.934 -0.2364 1.0062 0.1440 25486TIP3 H233033 1.542 7.561 10.061 0.4124 3.4640 0.2712 25487TIP3 OH233034 10.951 8.479 12.492 -0.2447 0.0948 -0.3413 25487TIP3 H133035 10.935 8.386 12.476 2.3550 -0.0998 -2.3741 25487TIP3 H233036 10.895 8.524 12.429 -1.5747 -0.0355 0.7051 25488TIP3 OH233037 7.838 0.778 9.701 -0.4504 -0.3214 0.7555 25488TIP3 H133038 7.933 0.775 9.704 -0.3894 -0.6905 -0.7244 25488TIP3 H233039 7.810 0.771 9.793 0.9645 2.2091 1.4735 25489TIP3 OH233040 8.366 8.951 0.055 -0.2447 -0.0040 0.1812 25489TIP3 H133041 8.394 8.860 0.067 -0.1502 0.1824 1.4936 25489TIP3 H233042 8.286 8.944 0.003 -0.2959 -0.8505 0.3506 25490TIP3 OH233043 8.015 10.488 12.879 -0.4173 -0.8281 -0.9304 25490TIP3 H133044 7.924 10.470 12.852 -0.5619 1.0675 -1.8385 25490TIP3 H233045 8.068 10.441 12.814 -0.7045 -2.3630 -0.1040 25491TIP3 OH233046 2.264 0.191 2.540 0.2130 -0.4897 -0.8034 25491TIP3 H133047 2.260 0.102 2.505 -0.8194 -1.0865 0.7137 25491TIP3 H233048 2.355 0.217 2.528 0.9163 -2.3382 0.0501 25492TIP3 OH233049 0.378 9.665 0.624 -0.3079 -0.2432 0.2327 25492TIP3 H133050 0.394 9.759 0.625 0.2278 -0.3323 0.6036 25492TIP3 H233051 0.304 9.654 0.565 0.7596 0.2357 -1.2689 25493TIP3 OH233052 5.647 5.989 0.762 -0.1971 0.0751 -0.0358 25493TIP3 H133053 5.684 6.068 0.722 -2.2007 1.0370 -0.1204 25493TIP3 H233054 5.695 5.979 0.844 1.1334 0.4681 -0.7303 25494TIP3 OH233055 0.625 4.148 1.010 -0.2819 -0.1116 -0.1290 25494TIP3 H133056 0.674 4.129 0.930 0.3908 -1.5542 0.5717 25494TIP3 H233057 0.691 4.144 1.079 -1.1322 -0.5671 0.6720 25495TIP3 OH233058 9.564 7.216 9.343 -0.0240 0.5783 -0.1215 25495TIP3 H133059 9.618 7.139 9.326 -0.8238 0.3398 -1.7345 25495TIP3 H233060 9.526 7.238 9.258 -1.6622 1.3603 0.7750 25496TIP3 OH233061 5.466 6.440 0.780 0.5774 -0.1432 0.5234 25496TIP3 H133062 5.548 6.436 0.827 0.0701 1.9609 1.7007 25496TIP3 H233063 5.489 6.472 0.693 0.8956 1.9087 1.3176 25497TIP3 OH233064 2.677 6.132 3.705 0.0833 -0.6419 -0.2592 25497TIP3 H133065 2.716 6.048 3.730 -0.6063 -0.9306 -0.1149 25497TIP3 H233066 2.596 6.108 3.659 0.9156 -0.1119 -2.1295 25498TIP3 OH233067 7.916 0.316 8.435 0.0326 0.6874 -0.2888 25498TIP3 H133068 7.907 0.359 8.520 -0.8134 0.0883 -0.0549 25498TIP3 H233069 7.876 0.376 8.373 1.8325 1.7393 -0.4935 25499TIP3 OH233070 7.977 8.406 0.625 -0.1571 0.1931 0.1822 25499TIP3 H133071 8.050 8.346 0.638 -0.8641 -0.5348 0.8786 25499TIP3 H233072 7.905 8.369 0.676 -1.0792 0.7908 -0.6384 25500TIP3 OH233073 7.204 6.911 10.987 0.3680 -0.5724 -0.2447 25500TIP3 H133074 7.111 6.917 10.967 0.0861 -2.5273 0.2513 25500TIP3 H233075 7.237 7.000 10.976 -1.7057 0.3232 0.3844 25501TIP3 OH233076 1.186 0.657 11.982 -0.1674 -0.3465 -0.6995 25501TIP3 H133077 1.133 0.582 12.009 -0.4661 0.4521 1.0645 25501TIP3 H233078 1.176 0.660 11.887 -1.3875 -1.6040 -0.6468 25502TIP3 OH233079 1.389 11.287 2.703 0.0304 -0.0858 0.3980 25502TIP3 H133080 1.350 11.320 2.622 -0.5625 0.9399 1.0779 25502TIP3 H233081 1.405 11.366 2.756 0.2759 -0.7449 1.3378 25503TIP3 OH233082 2.528 1.718 10.632 -0.3149 0.2670 -0.3005 25503TIP3 H133083 2.565 1.631 10.617 0.6741 0.7326 -0.6462 25503TIP3 H233084 2.509 1.720 10.726 2.0906 0.5677 0.2482 25504TIP3 OH233085 2.106 8.803 12.852 -0.1935 -0.3367 -0.3734 25504TIP3 H133086 2.178 8.851 12.893 -0.4561 -0.1858 -0.0856 25504TIP3 H233087 2.117 8.713 12.884 -0.0717 -0.3368 -0.4120 25505TIP3 OH233088 6.173 10.403 3.360 0.4443 0.7935 -0.2845 25505TIP3 H133089 6.100 10.432 3.414 1.3519 -0.6867 1.8694 25505TIP3 H233090 6.210 10.484 3.324 -0.6749 1.7638 0.6763 25506TIP3 OH233091 0.863 8.211 13.203 -0.2088 -0.2389 -0.2579 25506TIP3 H133092 0.918 8.244 13.132 1.4127 -1.1920 0.5102 25506TIP3 H233093 0.833 8.125 13.171 0.4349 -0.6209 0.1534 25507TIP3 OH233094 8.800 7.117 2.121 -0.9192 0.5654 0.5375 25507TIP3 H133095 8.814 7.211 2.134 -3.2624 1.0894 -0.3372 25507TIP3 H233096 8.816 7.078 2.208 -2.2606 2.0952 1.5255 25508TIP3 OH233097 6.369 10.070 4.056 -0.7398 -0.5899 -0.4047 25508TIP3 H133098 6.367 10.147 3.998 2.2969 0.6385 0.8963 25508TIP3 H233099 6.332 10.102 4.138 1.6039 -0.0539 0.5120 25509TIP3 OH233100 8.974 11.036 10.231 -0.2353 0.1614 0.1660 25509TIP3 H133101 8.921 10.994 10.162 -3.0814 -2.7713 3.7112 25509TIP3 H233102 9.057 10.989 10.228 -0.8484 -0.9492 -0.3765 25510TIP3 OH233103 11.421 11.263 1.124 0.0308 -0.3569 0.3309 25510TIP3 H133104 11.382 11.176 1.130 -1.3867 0.3370 4.0965 25510TIP3 H233105 11.357 11.315 1.075 0.3769 -1.1111 -0.9797 25511TIP3 OH233106 11.333 2.474 12.279 -0.2780 -0.9324 -0.2709 25511TIP3 H133107 11.315 2.537 12.209 0.5101 -0.9471 -0.5030 25511TIP3 H233108 11.251 2.466 12.327 -0.4246 0.1634 -0.3282 25512TIP3 OH233109 2.018 1.274 2.705 0.0962 -0.2850 -0.0457 25512TIP3 H133110 2.040 1.324 2.783 -1.5080 2.0341 -0.9625 25512TIP3 H233111 2.085 1.206 2.700 2.3810 1.7022 1.3570 25513TIP3 OH233112 3.087 9.425 10.667 -0.0874 0.4421 0.0053 25513TIP3 H133113 3.067 9.417 10.574 -0.7621 1.1272 0.0871 25513TIP3 H233114 3.172 9.382 10.677 -1.0993 -1.8718 -0.4911 25514TIP3 OH233115 3.221 11.587 13.285 -0.7769 -0.1724 0.2973 25514TIP3 H133116 3.233 11.517 13.222 -0.8754 -0.5132 0.6519 25514TIP3 H233117 3.175 11.656 13.236 -2.1295 -0.9890 0.3564 25515TIP3 OH233118 0.471 10.344 0.895 0.4126 -0.2325 -0.3467 25515TIP3 H133119 0.466 10.335 0.800 1.2796 -0.9328 -0.3381 25515TIP3 H233120 0.438 10.432 0.912 0.7326 0.1002 -1.3446 25516TIP3 OH233121 7.222 7.804 0.689 0.1734 0.0960 0.1687 25516TIP3 H133122 7.309 7.815 0.650 -0.0926 1.8364 -0.0116 25516TIP3 H233123 7.226 7.718 0.731 1.1980 -0.9095 -1.8213 25517TIP3 OH233124 9.924 0.993 11.618 0.7621 -0.1813 -0.2501 25517TIP3 H133125 9.954 1.075 11.658 2.1814 -1.3420 1.2200 25517TIP3 H233126 9.840 0.975 11.661 0.6436 0.2924 -0.2764 25518TIP3 OH233127 1.767 8.029 11.950 -0.4839 -0.5410 -0.1395 25518TIP3 H133128 1.828 7.956 11.952 2.1623 1.4996 -0.1848 25518TIP3 H233129 1.769 8.059 11.859 -2.4985 -1.1181 -0.4055 25519TIP3 OH233130 7.017 10.104 11.916 0.1622 -0.5934 -0.1456 25519TIP3 H133131 6.942 10.104 11.857 0.5573 0.0461 -0.6624 25519TIP3 H233132 7.029 10.011 11.939 -0.8242 -0.6943 0.0199 25520TIP3 OH233133 4.590 3.551 11.066 -0.0293 0.5020 -0.2894 25520TIP3 H133134 4.495 3.553 11.075 0.0537 -0.6546 1.5721 25520TIP3 H233135 4.618 3.487 11.132 2.1687 2.1714 0.5059 25521TIP3 OH233136 1.981 10.396 3.456 0.2547 0.3664 -0.7248 25521TIP3 H133137 1.928 10.389 3.377 1.3747 1.0361 -1.5738 25521TIP3 H233138 2.018 10.309 3.468 -0.3529 0.1231 -0.6281 25522TIP3 OH233139 9.850 2.366 3.236 0.7287 -0.4367 -0.3161 25522TIP3 H133140 9.786 2.320 3.182 -0.5215 0.2288 0.5415 25522TIP3 H233141 9.882 2.300 3.298 -2.0270 0.0184 1.7810 25523TIP3 OH233142 1.415 9.232 11.016 -0.3585 0.3917 -0.1680 25523TIP3 H133143 1.425 9.281 10.934 0.1240 -0.4726 -0.6405 25523TIP3 H233144 1.435 9.296 11.085 1.9620 0.4618 -0.8386 25524TIP3 OH233145 2.428 2.334 0.594 -0.3360 0.3869 0.0078 25524TIP3 H133146 2.520 2.331 0.620 0.4501 3.0777 -2.0236 25524TIP3 H233147 2.427 2.297 0.506 -1.3681 -0.2717 0.2774 25525TIP3 OH233148 0.464 1.412 11.029 0.0206 0.0075 0.5453 25525TIP3 H133149 0.491 1.347 10.965 1.6398 0.6637 0.5125 25525TIP3 H233150 0.519 1.395 11.106 1.5300 2.1682 0.0316 25526TIP3 OH233151 4.204 2.142 1.694 0.0612 0.1917 -0.2381 25526TIP3 H133152 4.165 2.058 1.669 -0.7706 -0.1870 2.0289 25526TIP3 H233153 4.284 2.117 1.741 -1.0972 0.4693 2.0410 25527TIP3 OH233154 1.136 0.156 11.178 0.1212 -0.1036 -0.6236 25527TIP3 H133155 1.099 0.069 11.194 0.6752 -0.4885 -1.4015 25527TIP3 H233156 1.073 0.216 11.219 -0.4376 -0.8451 -0.3640 25528TIP3 OH233157 1.893 8.267 0.247 0.0452 -0.9082 -0.2388 25528TIP3 H133158 1.855 8.355 0.248 0.7631 -0.5905 -0.2970 25528TIP3 H233159 1.934 8.258 0.333 1.8924 -0.3138 -1.0110 25529TIP3 OH233160 5.874 3.898 12.539 -0.0189 -0.3688 -0.1491 25529TIP3 H133161 5.883 3.984 12.498 -0.5454 -0.3341 -0.2001 25529TIP3 H233162 5.819 3.914 12.616 1.4363 -0.3241 0.9138 25530TIP3 OH233163 1.025 0.600 1.707 0.0709 0.1773 0.3499 25530TIP3 H133164 1.085 0.544 1.657 0.0131 -1.6803 2.2005 25530TIP3 H233165 0.938 0.581 1.671 0.0267 -1.1574 1.1002 25531TIP3 OH233166 3.981 1.788 0.461 -1.3512 -0.3860 -0.0675 25531TIP3 H133167 3.984 1.693 0.454 -0.4153 -0.8145 3.8610 25531TIP3 H233168 4.061 1.818 0.417 -2.1255 -1.2395 -2.1668 25532TIP3 OH233169 9.629 9.899 12.142 0.4622 -0.7607 -0.1019 25532TIP3 H133170 9.634 9.985 12.100 -3.4890 -0.3496 -0.0473 25532TIP3 H233171 9.720 9.880 12.166 1.5482 3.3691 -0.0985 25533TIP3 OH233172 1.207 3.176 11.111 -0.6980 0.3866 0.2437 25533TIP3 H133173 1.256 3.180 11.193 0.7401 1.1972 -0.6179 25533TIP3 H233174 1.199 3.267 11.084 -1.6838 0.1714 -0.2349 25534TIP3 OH233175 8.182 9.150 13.290 -0.1811 0.3366 -0.9476 25534TIP3 H133176 8.097 9.167 13.251 -0.9397 0.5476 0.7268 25534TIP3 H233177 8.164 9.094 13.365 1.1036 0.6620 -0.3638 25535TIP3 OH233178 0.205 4.157 4.988 0.3426 -0.2992 -0.3060 25535TIP3 H133179 0.218 4.252 4.986 -0.7689 -0.1030 0.6517 25535TIP3 H233180 0.111 4.145 4.998 0.5888 -1.4551 1.0638 25536TIP3 OH233181 2.949 11.378 1.577 0.5079 -0.2272 0.0590 25536TIP3 H133182 3.044 11.372 1.569 0.7486 2.7496 -0.3183 25536TIP3 H233183 2.933 11.363 1.670 1.1554 -2.1515 -0.1025 25537TIP3 OH233184 5.403 10.326 12.817 0.4997 -0.3857 -0.4952 25537TIP3 H133185 5.308 10.323 12.816 0.4978 -1.2255 0.3903 25537TIP3 H233186 5.425 10.370 12.899 0.8763 0.9786 -1.3029 25538TIP3 OH233187 0.384 1.843 10.437 0.2831 0.0619 -0.0856 25538TIP3 H133188 0.456 1.790 10.402 0.4152 -0.6807 1.2580 25538TIP3 H233189 0.312 1.781 10.448 -0.5984 0.8017 -1.4326 25539TIP3 OH233190 1.151 2.231 10.688 -0.0792 0.5427 0.1175 25539TIP3 H133191 1.162 2.287 10.765 -0.6328 -0.6209 1.0789 25539TIP3 H233192 1.213 2.159 10.701 0.5110 0.8206 -1.0178 25540TIP3 OH233193 10.962 11.089 8.993 -0.4339 -0.5416 -0.0690 25540TIP3 H133194 10.903 11.014 8.987 -0.1376 -0.9613 1.6254 25540TIP3 H233195 10.946 11.125 9.080 1.0030 0.0091 -0.0012 25541TIP3 OH233196 1.830 1.437 12.428 0.1695 0.1639 -0.2350 25541TIP3 H133197 1.807 1.452 12.520 0.3401 -0.7359 -0.0360 25541TIP3 H233198 1.885 1.358 12.429 1.2077 0.8471 -0.9791 25542TIP3 OH233199 3.149 5.631 13.458 0.1512 -0.2549 0.0776 25542TIP3 H133200 3.150 5.701 13.393 0.7059 -0.3922 -0.0665 25542TIP3 H233201 3.114 5.555 13.412 -0.5567 -0.0481 0.2648 25543TIP3 OH233202 2.612 4.719 2.341 -0.0605 0.0927 -0.9285 25543TIP3 H133203 2.668 4.645 2.363 -0.0477 -0.2521 -2.0458 25543TIP3 H233204 2.663 4.771 2.279 0.3064 1.5778 0.5288 25544TIP3 OH233205 0.748 9.745 10.846 0.2243 0.4151 -0.0375 25544TIP3 H133206 0.727 9.812 10.780 0.6516 1.5834 0.9762 25544TIP3 H233207 0.687 9.762 10.918 1.0684 0.4169 0.6893 25545TIP3 OH233208 9.402 9.986 1.401 0.1432 -0.2691 0.3473 25545TIP3 H133209 9.432 10.077 1.393 -1.2917 0.1007 -1.3316 25545TIP3 H233210 9.308 9.993 1.418 -0.2298 -1.4318 -1.0603 25546TIP3 OH233211 11.472 8.355 1.234 -0.8633 0.1078 -0.3047 25546TIP3 H133212 11.415 8.416 1.281 0.6234 -0.4944 2.5035 25546TIP3 H233213 11.535 8.411 1.189 -1.0117 0.6827 0.1869 25547TIP3 OH233214 5.512 2.223 2.850 -0.2297 0.2593 0.2316 25547TIP3 H133215 5.430 2.174 2.848 0.7017 -1.3712 -0.4767 25547TIP3 H233216 5.528 2.247 2.759 -0.1612 0.9911 0.4334 25548TIP3 OH233217 8.717 11.455 0.533 0.2959 0.5459 0.3867 25548TIP3 H133218 8.683 11.366 0.545 1.0327 0.2837 0.6087 25548TIP3 H233219 8.794 11.444 0.477 -1.1580 1.3820 -1.8893 25549TIP3 OH233220 0.891 2.288 10.943 0.3448 0.9512 -0.0325 25549TIP3 H133221 0.981 2.288 10.911 0.1554 0.9535 -0.5779 25549TIP3 H233222 0.862 2.379 10.935 0.0712 0.8254 -0.5138 25550TIP3 OH233223 8.436 7.635 9.988 0.2323 0.5433 0.1365 25550TIP3 H133224 8.453 7.721 10.026 0.7585 0.1392 0.8287 25550TIP3 H233225 8.363 7.650 9.928 -1.7841 0.8897 2.5270 25551TIP3 OH233226 1.454 6.306 10.750 0.1725 0.2895 0.7558 25551TIP3 H133227 1.472 6.327 10.842 0.5383 1.1674 0.5029 25551TIP3 H233228 1.360 6.288 10.747 0.5524 -2.2179 1.7190 25552TIP3 OH233229 4.962 3.973 2.423 -0.4914 0.1784 0.3204 25552TIP3 H133230 4.965 3.878 2.433 0.1540 0.0294 -1.0410 25552TIP3 H233231 4.951 4.006 2.512 -0.3092 -1.1516 0.8641 25553TIP3 OH233232 9.501 11.599 10.020 -0.3889 -0.0522 -0.1199 25553TIP3 H133233 9.434 11.603 10.088 -0.5125 0.2075 -0.2540 25553TIP3 H233234 9.546 11.516 10.035 0.4680 0.6059 1.0910 25554TIP3 OH233235 9.481 1.322 3.302 -0.2970 -0.8878 0.3623 25554TIP3 H133236 9.554 1.311 3.241 -0.7515 -0.5427 -0.2586 25554TIP3 H233237 9.521 1.319 3.389 0.7015 0.9962 0.0118 25555TIP3 OH233238 9.218 1.612 2.825 -0.0530 0.3196 0.9800 25555TIP3 H133239 9.187 1.551 2.892 -2.2922 1.5444 1.1644 25555TIP3 H233240 9.150 1.612 2.759 0.4725 1.6904 0.3909 25556TIP3 OH233241 8.524 3.105 11.780 -0.5593 0.0156 -0.4809 25556TIP3 H133242 8.481 3.047 11.717 -1.1406 0.3977 -0.4470 25556TIP3 H233243 8.565 3.046 11.843 -1.2315 -0.3627 -0.3868 25557TIP3 OH233244 4.393 3.329 2.029 -0.7323 -0.1447 -0.3686 25557TIP3 H133245 4.398 3.338 2.124 -0.7154 -2.0900 -0.1407 25557TIP3 H233246 4.342 3.249 2.015 -1.4917 0.5861 -2.0224 25558TIP3 OH233247 8.276 1.506 12.377 -0.1728 -0.3895 0.1543 25558TIP3 H133248 8.235 1.421 12.361 -1.8268 0.3259 0.3663 25558TIP3 H233249 8.364 1.498 12.339 -0.4248 -2.0573 -0.1538 25559TIP3 OH233250 3.855 9.762 3.813 0.0732 0.2132 -0.2932 25559TIP3 H133251 3.785 9.702 3.790 0.4365 0.0194 -0.9145 25559TIP3 H233252 3.901 9.779 3.730 0.2685 0.9645 -0.0398 25560TIP3 OH233253 11.419 5.803 9.860 -0.6225 -0.4495 0.3555 25560TIP3 H133254 11.446 5.755 9.938 1.7581 0.6279 0.2984 25560TIP3 H233255 11.337 5.762 9.833 -0.2680 -2.4107 2.0269 25561TIP3 OH233256 5.878 6.612 2.469 0.5706 -0.0688 -0.3226 25561TIP3 H133257 5.827 6.536 2.439 -0.0241 0.2521 -0.1499 25561TIP3 H233258 5.832 6.687 2.432 0.9364 0.2289 -0.1760 25562TIP3 OH233259 7.120 6.029 9.719 0.4343 0.4065 -0.9157 25562TIP3 H133260 7.043 5.991 9.761 -0.4401 0.9540 -1.9734 25562TIP3 H233261 7.193 5.975 9.750 -0.6585 -1.6745 -1.7846 25563TIP3 OH233262 9.512 5.991 9.899 0.3407 0.2772 0.3872 25563TIP3 H133263 9.582 5.957 9.954 0.7772 -0.5607 -0.6377 25563TIP3 H233264 9.544 5.977 9.809 -1.4931 -0.8995 -0.1227 25564TIP3 OH233265 3.516 2.129 10.632 0.5779 0.6213 -0.4121 25564TIP3 H133266 3.572 2.096 10.702 0.9792 0.1636 -0.9451 25564TIP3 H233267 3.557 2.212 10.605 1.4208 -0.0595 -1.2857 25565TIP3 OH233268 9.986 4.735 11.716 0.3700 -0.1615 -0.2762 25565TIP3 H133269 10.057 4.675 11.695 -0.2483 -1.4083 1.0737 25565TIP3 H233270 9.914 4.708 11.658 0.2667 -0.3704 -0.0497 25566TIP3 OH233271 8.659 8.641 1.627 -0.1320 0.0664 0.1317 25566TIP3 H133272 8.622 8.591 1.554 -2.2597 0.6528 0.7371 25566TIP3 H233273 8.617 8.603 1.705 1.5442 -0.0700 1.0126 25567TIP3 OH233274 10.882 7.975 3.924 -0.4370 -0.6342 -0.4771 25567TIP3 H133275 10.969 7.985 3.961 -0.4938 -0.9086 -0.2691 25567TIP3 H233276 10.872 7.881 3.909 -1.0551 -0.7166 0.3913 25568TIP3 OH233277 5.103 9.139 3.125 0.6076 -0.0928 -0.2179 25568TIP3 H133278 5.177 9.144 3.185 0.8259 -1.7787 -0.2886 25568TIP3 H233279 5.027 9.133 3.182 0.8024 -1.5461 -0.0578 25569TIP3 OH233280 0.692 2.856 1.108 0.3446 -0.4053 -0.4026 25569TIP3 H133281 0.637 2.792 1.153 1.9393 -1.4697 0.1465 25569TIP3 H233282 0.780 2.819 1.114 1.1741 1.3918 -0.9459 25570TIP3 OH233283 8.707 5.266 12.363 0.1561 -0.1383 -0.5692 25570TIP3 H133284 8.629 5.321 12.356 -0.0038 -0.5366 -3.7468 25570TIP3 H233285 8.674 5.180 12.387 0.1740 0.5783 2.3023 25571TIP3 OH233286 7.748 7.774 11.025 -0.6768 0.1823 0.4379 25571TIP3 H133287 7.760 7.864 10.994 -2.2962 0.3617 0.2500 25571TIP3 H233288 7.701 7.730 10.954 -0.7607 -0.5478 0.9333 25572TIP3 OH233289 8.539 3.212 12.444 -0.4802 -0.4426 -0.2028 25572TIP3 H133290 8.468 3.213 12.508 -1.3043 0.5525 -1.0995 25572TIP3 H233291 8.563 3.304 12.433 -0.8143 -0.5078 -1.7771 25573TIP3 OH233292 7.218 0.772 9.117 0.3290 -0.1714 0.1215 25573TIP3 H133293 7.167 0.851 9.135 1.7085 1.3428 -2.0290 25573TIP3 H233294 7.164 0.723 9.055 -0.0991 -0.4547 0.7061 25574TIP3 OH233295 2.190 11.394 0.118 0.4742 -0.0395 0.0031 25574TIP3 H133296 2.175 11.325 0.053 -0.2808 0.2493 -0.1424 25574TIP3 H233297 2.208 11.346 0.199 1.8274 -0.4034 -0.4900 25575TIP3 OH233298 4.711 9.435 2.861 0.4057 -0.0367 -0.0568 25575TIP3 H133299 4.735 9.488 2.785 -1.6163 -0.1699 -0.8502 25575TIP3 H233300 4.754 9.351 2.845 -1.1244 -0.5600 -1.8792 25576TIP3 OH233301 8.401 2.753 3.673 0.4181 0.0654 0.2183 25576TIP3 H133302 8.412 2.847 3.687 -0.3981 0.3648 -0.9301 25576TIP3 H233303 8.485 2.724 3.637 0.3105 0.6072 -0.5089 25577TIP3 OH233304 5.935 6.530 1.282 -0.3503 -0.1786 0.2421 25577TIP3 H133305 5.875 6.537 1.357 -1.3109 0.7535 -0.5880 25577TIP3 H233306 5.885 6.483 1.216 0.5903 -1.2421 0.2451 25578TIP3 OH233307 7.831 8.094 1.919 0.3102 0.3103 0.2156 25578TIP3 H133308 7.873 8.125 1.999 -0.7826 0.4468 0.7618 25578TIP3 H233309 7.748 8.057 1.949 -0.0697 0.2712 -0.8475 25579TIP3 OH233310 10.200 9.160 11.247 -0.2729 -0.0914 -0.2668 25579TIP3 H133311 10.211 9.159 11.152 -1.3895 2.0989 -0.4814 25579TIP3 H233312 10.265 9.097 11.280 -0.5733 -1.6778 -2.5134 25580TIP3 OH233313 11.350 6.038 4.149 -0.0785 0.5654 -0.5207 25580TIP3 H133314 11.301 6.003 4.224 -0.2865 1.5563 -0.1823 25580TIP3 H233315 11.286 6.038 4.077 0.2187 -0.7117 -0.8057 25581TIP3 OH233316 4.675 11.525 11.359 0.0510 0.3401 0.0609 25581TIP3 H133317 4.747 11.472 11.391 0.2942 0.0397 -0.9542 25581TIP3 H233318 4.655 11.584 11.431 1.6580 0.7911 0.1807 25582TIP3 OH233319 0.062 6.192 0.697 0.1167 0.2025 0.0526 25582TIP3 H133320 0.035 6.260 0.760 0.3135 -0.4465 0.8515 25582TIP3 H233321 0.152 6.216 0.673 1.0441 -0.9899 2.0820 25583TIP3 OH233322 3.431 7.688 10.089 -0.5528 0.3064 -1.1137 25583TIP3 H133323 3.438 7.644 10.005 -1.5584 -1.7288 -0.1963 25583TIP3 H233324 3.338 7.685 10.111 -0.3451 1.0376 -0.0236 25584TIP3 OH233325 9.601 0.091 1.281 -0.3040 -0.0220 -0.3380 25584TIP3 H133326 9.518 0.047 1.302 -0.1752 -0.7693 -1.3398 25584TIP3 H233327 9.580 0.148 1.208 0.3053 -1.1023 -1.3890 25585TIP3 OH233328 8.970 3.055 4.064 0.4219 -0.3286 -0.1699 25585TIP3 H133329 8.898 2.996 4.040 0.1617 -0.4709 0.8716 25585TIP3 H233330 9.044 3.026 4.011 -0.4793 0.3127 -1.8390 25586TIP3 OH233331 9.916 4.268 2.046 0.9617 -0.1194 -0.3300 25586TIP3 H133332 9.877 4.309 1.970 3.4770 0.1090 -1.6050 25586TIP3 H233333 9.865 4.301 2.120 -1.4139 -0.1772 -1.8459 25587TIP3 OH233334 2.757 3.126 0.215 -0.1197 -0.5804 0.1658 25587TIP3 H133335 2.739 3.035 0.237 -0.5055 -0.4647 0.3413 25587TIP3 H233336 2.752 3.172 0.299 1.5448 -0.6223 0.3257 25588TIP3 OH233337 11.326 7.022 12.882 0.5848 0.1098 0.2686 25588TIP3 H133338 11.398 7.070 12.841 -0.5933 1.6275 -0.1324 25588TIP3 H233339 11.265 7.090 12.910 -1.0299 -1.1518 -0.0320 25589TIP3 OH233340 4.329 1.670 12.032 0.7002 0.3564 -1.0101 25589TIP3 H133341 4.384 1.707 12.101 -1.2262 0.5835 0.4542 25589TIP3 H233342 4.295 1.588 12.068 -2.0253 1.4991 -0.7712 25590TIP3 OH233343 8.974 1.945 10.678 0.0439 -0.0617 -0.6757 25590TIP3 H133344 8.939 2.028 10.645 0.5429 0.4216 -0.0293 25590TIP3 H233345 8.919 1.878 10.639 0.1650 0.5269 -1.9075 25591TIP3 OH233346 10.901 2.786 9.939 -0.2675 0.1696 -0.0069 25591TIP3 H133347 10.934 2.804 9.851 -0.6649 -1.2048 -0.4669 25591TIP3 H233348 10.807 2.772 9.927 -0.1120 -1.4492 0.3767 25592TIP3 OH233349 3.321 5.132 3.807 -0.1102 0.0881 -0.4350 25592TIP3 H133350 3.295 5.040 3.800 1.6696 -0.5442 0.6805 25592TIP3 H233351 3.301 5.169 3.721 -0.0087 -1.5741 -1.2119 25593TIP3 OH233352 0.300 1.411 0.969 -0.0483 -0.1357 0.2436 25593TIP3 H133353 0.290 1.386 0.877 -0.1013 -0.8469 0.4319 25593TIP3 H233354 0.341 1.497 0.966 -1.1321 0.3844 -0.4627 25594TIP3 OH233355 3.257 2.907 12.478 -0.1250 -0.3084 0.0787 25594TIP3 H133356 3.166 2.883 12.499 -1.2322 1.7999 -1.9280 25594TIP3 H233357 3.292 2.829 12.434 -2.2552 0.0610 -2.5204 25595TIP3 OH233358 0.295 8.422 9.720 0.1351 -0.2834 0.3825 25595TIP3 H133359 0.374 8.374 9.693 0.1785 0.6246 -1.2238 25595TIP3 H233360 0.282 8.488 9.652 -0.9220 0.8624 1.6287 25596TIP3 OH233361 5.720 7.460 0.134 -0.0616 0.3281 0.0491 25596TIP3 H133362 5.761 7.545 0.116 -1.5251 1.0925 0.1920 25596TIP3 H233363 5.793 7.403 0.157 0.8763 1.7717 0.7933 25597TIP3 OH233364 2.761 1.938 12.186 -0.1635 -0.1010 -0.6067 25597TIP3 H133365 2.668 1.955 12.200 -0.0249 0.5839 -0.5006 25597TIP3 H233366 2.764 1.849 12.152 -0.8572 -0.1311 -0.6023 25598TIP3 OH233367 4.127 11.534 2.666 0.0339 -0.1741 0.0034 25598TIP3 H133368 4.051 11.477 2.653 -1.1583 1.4199 -0.3156 25598TIP3 H233369 4.177 11.526 2.585 -1.0160 0.4942 -0.7306 25599TIP3 OH233370 4.315 2.874 11.905 0.4570 -0.3245 0.5355 25599TIP3 H133371 4.397 2.838 11.940 0.0764 -0.4902 1.2774 25599TIP3 H233372 4.265 2.898 11.983 0.0674 0.3827 0.0691 25600TIP3 OH233373 1.454 9.983 12.118 -0.1787 0.3318 -0.7066 25600TIP3 H133374 1.422 10.023 12.199 -0.4443 0.0076 -0.6502 25600TIP3 H233375 1.526 9.927 12.147 1.3920 2.0847 -0.9832 25601TIP3 OH233376 3.213 11.039 12.519 0.2900 -0.1059 -0.9783 25601TIP3 H133377 3.212 11.076 12.431 0.5848 1.3846 -0.3830 25601TIP3 H233378 3.218 11.115 12.577 2.0494 -1.1044 0.2776 25602TIP3 OH233379 7.895 0.606 1.740 -0.1192 0.5110 0.1182 25602TIP3 H133380 7.904 0.633 1.831 2.2125 -0.1090 0.1438 25602TIP3 H233381 7.819 0.548 1.739 -1.1933 1.8188 1.3017 25603TIP3 OH233382 2.939 9.797 3.439 0.1796 -0.4323 0.3730 25603TIP3 H133383 2.862 9.760 3.394 0.0511 0.3230 -0.0290 25603TIP3 H233384 3.014 9.759 3.393 0.0972 2.0024 -1.9715 25604TIP3 OH233385 2.087 10.660 4.039 0.2973 0.1545 0.2767 25604TIP3 H133386 2.181 10.670 4.024 0.3656 -1.5776 -0.6469 25604TIP3 H233387 2.068 10.723 4.109 2.4792 -0.6657 1.7414 25605TIP3 OH233388 11.544 1.965 0.492 0.4796 -0.5209 0.1264 25605TIP3 H133389 11.606 1.912 0.442 -0.3790 -3.3727 1.8456 25605TIP3 H233390 11.525 1.913 0.570 -1.9575 1.4983 1.0324 25606TIP3 OH233391 0.760 9.923 1.352 -0.1297 0.1936 0.3486 25606TIP3 H133392 0.715 9.892 1.273 -1.6912 0.1564 1.1967 25606TIP3 H233393 0.842 9.960 1.321 -1.2638 1.3516 -1.4644 25607TIP3 OH233394 0.830 3.484 2.329 -0.5261 -0.0493 0.0166 25607TIP3 H133395 0.903 3.542 2.308 -0.3503 -0.3188 -0.1187 25607TIP3 H233396 0.872 3.404 2.360 -0.7538 0.5476 2.0253 25608TIP3 OH233397 1.336 8.883 2.418 0.4874 -1.1865 0.6250 25608TIP3 H133398 1.265 8.947 2.419 0.5270 -1.0105 -1.7023 25608TIP3 H233399 1.386 8.902 2.497 -0.2875 0.7657 0.7107 25609TIP3 OH233400 9.636 11.489 8.625 0.2038 -0.4527 -0.4516 25609TIP3 H133401 9.641 11.532 8.540 -0.0928 0.8739 0.1721 25609TIP3 H233402 9.545 11.499 8.652 0.4628 -0.1528 0.3557 25610TIP3 OH233403 8.924 2.098 4.265 -0.2422 -0.0493 -0.4333 25610TIP3 H133404 8.998 2.152 4.292 0.5153 -0.4871 -1.5686 25610TIP3 H233405 8.868 2.094 4.343 1.1224 -0.0538 0.5892 25611TIP3 OH233406 5.948 8.714 4.618 -0.4500 0.0344 0.3724 25611TIP3 H133407 5.945 8.753 4.705 0.2927 -2.0701 1.4174 25611TIP3 H233408 6.018 8.761 4.573 -1.0680 1.3782 0.7765 25612TIP3 OH233409 3.543 8.841 0.109 0.3936 0.2428 0.0894 25612TIP3 H133410 3.631 8.866 0.079 -0.0537 1.3485 -0.3792 25612TIP3 H233411 3.513 8.917 0.159 -0.3227 -0.0998 0.1889 25613TIP3 OH233412 6.444 0.819 1.220 -0.3029 0.0259 -0.3175 25613TIP3 H133413 6.385 0.838 1.148 0.6595 1.5981 -0.7260 25613TIP3 H233414 6.529 0.807 1.179 0.1991 0.6118 0.5278 25614TIP3 OH233415 3.354 4.123 12.188 0.2051 0.3704 -0.3492 25614TIP3 H133416 3.408 4.140 12.265 -0.7067 0.3777 0.2982 25614TIP3 H233417 3.413 4.140 12.114 1.3960 -0.6325 0.3266 25615TIP3 OH233418 2.454 8.616 3.551 0.3950 -0.4440 0.7320 25615TIP3 H133419 2.545 8.587 3.561 -0.0972 -1.5103 2.4604 25615TIP3 H233420 2.401 8.540 3.576 -1.0071 -0.0808 -0.9471 25616TIP3 OH233421 0.803 10.410 13.160 0.1308 0.3579 0.2624 25616TIP3 H133422 0.876 10.361 13.197 1.5031 3.3155 1.8230 25616TIP3 H233423 0.756 10.443 13.237 -2.3604 -0.6560 -0.7082 25617TIP3 OH233424 8.461 1.335 2.380 -0.3669 -0.0207 0.0516 25617TIP3 H133425 8.513 1.286 2.444 2.1204 -0.2653 -2.0249 25617TIP3 H233426 8.433 1.268 2.317 -0.1958 0.6712 -0.7610 25618TIP3 OH233427 10.805 7.234 4.044 -0.7020 0.8527 0.4333 25618TIP3 H133428 10.768 7.163 4.096 -1.6534 0.3666 -0.8353 25618TIP3 H233429 10.898 7.215 4.040 -1.2278 -1.9208 -2.0593 25619TIP3 OH233430 1.155 6.775 13.066 -0.3102 0.0925 -0.0930 25619TIP3 H133431 1.183 6.694 13.110 -0.5375 -0.2484 -0.5659 25619TIP3 H233432 1.237 6.822 13.049 -0.2367 0.3122 0.8522 25620TIP3 OH233433 0.493 10.335 4.714 -0.4223 -0.1944 -0.1834 25620TIP3 H133434 0.471 10.416 4.762 -1.2807 -0.1870 -0.5636 25620TIP3 H233435 0.421 10.276 4.735 -0.9854 -0.0904 -1.7003 25621TIP3 OH233436 10.143 6.277 3.575 0.0217 0.5285 0.1014 25621TIP3 H133437 10.052 6.306 3.585 0.0707 0.5086 0.6508 25621TIP3 H233438 10.193 6.334 3.633 0.0467 -0.9682 1.6475 25622TIP3 OH233439 2.149 5.380 11.577 0.1981 0.1320 0.3811 25622TIP3 H133440 2.112 5.427 11.503 0.1838 0.0217 0.3182 25622TIP3 H233441 2.243 5.398 11.573 0.1358 0.5162 0.6163 25623TIP3 OH233442 4.407 0.907 4.433 0.2732 0.0412 0.4443 25623TIP3 H133443 4.378 0.886 4.345 -0.3377 -0.1226 0.6756 25623TIP3 H233444 4.326 0.913 4.484 0.6902 -1.3427 1.3192 25624TIP3 OH233445 2.104 2.994 8.603 -0.0277 0.0657 -0.1492 25624TIP3 H133446 2.157 2.927 8.559 -0.9339 0.0341 -1.2648 25624TIP3 H233447 2.166 3.064 8.625 1.0681 -1.3711 1.6387 25625TIP3 OH233448 6.425 6.557 3.624 0.1083 0.2316 0.1299 25625TIP3 H133449 6.509 6.544 3.581 0.0071 1.0111 -0.3337 25625TIP3 H233450 6.436 6.519 3.711 1.1728 0.9450 0.3288 25626TIP3 OH233451 8.613 2.757 1.331 -0.0847 -0.4697 0.5685 25626TIP3 H133452 8.542 2.817 1.353 -1.4454 -1.9301 0.3545 25626TIP3 H233453 8.641 2.722 1.415 -1.2328 -1.6082 0.5100 25627TIP3 OH233454 1.114 0.672 4.363 -0.4360 -0.2866 -0.2485 25627TIP3 H133455 1.062 0.616 4.421 -2.5822 1.4169 -0.3992 25627TIP3 H233456 1.191 0.694 4.415 0.2545 -2.9166 -0.0232 25628TIP3 OH233457 1.601 0.063 12.942 0.0182 -0.0495 -0.1277 25628TIP3 H133458 1.678 0.105 12.904 0.5134 0.7321 1.6670 25628TIP3 H233459 1.604 0.085 13.035 -1.8125 -0.8729 0.1785 25629TIP3 OH233460 6.165 5.569 9.259 0.3372 -0.0684 -1.1262 25629TIP3 H133461 6.244 5.620 9.242 1.1694 -1.0364 -0.3188 25629TIP3 H233462 6.196 5.491 9.304 -1.3054 0.6172 1.4042 25630TIP3 OH233463 2.881 4.657 3.175 -0.1057 0.3354 0.5049 25630TIP3 H133464 2.926 4.578 3.204 1.2138 -0.2208 -2.5922 25630TIP3 H233465 2.892 4.719 3.247 1.7132 -1.2656 1.7087 25631TIP3 OH233466 9.352 2.002 3.381 0.2281 0.0336 0.2155 25631TIP3 H133467 9.357 2.096 3.399 2.2257 -0.0601 0.3808 25631TIP3 H233468 9.345 1.996 3.285 1.2508 0.3526 0.1080 25632TIP3 OH233469 9.842 1.152 0.746 -0.1845 0.0189 0.0213 25632TIP3 H133470 9.779 1.180 0.813 0.3982 -1.7867 1.4135 25632TIP3 H233471 9.795 1.159 0.664 -2.4804 -1.7876 1.0673 25633TIP3 OH233472 4.214 0.181 3.138 -0.6720 -0.1421 0.1831 25633TIP3 H133473 4.270 0.251 3.104 -0.1450 -0.9327 -0.6405 25633TIP3 H233474 4.130 0.193 3.094 -0.4668 -0.2381 -0.2416 25634TIP3 OH233475 10.325 2.474 2.138 0.1301 0.1794 -0.4670 25634TIP3 H133476 10.351 2.559 2.102 -0.4805 -0.5052 -2.7169 25634TIP3 H233477 10.398 2.448 2.194 2.7217 0.0378 -3.6099 25635TIP3 OH233478 4.846 10.899 1.845 -0.0578 -0.3053 -0.6568 25635TIP3 H133479 4.871 10.820 1.893 -0.4404 0.4628 0.8604 25635TIP3 H233480 4.751 10.900 1.847 -0.0553 0.2904 -0.4858 25636TIP3 OH233481 4.025 11.215 13.262 -0.6048 0.2859 -0.4896 25636TIP3 H133482 4.003 11.266 13.340 -1.3173 -2.3951 1.2220 25636TIP3 H233483 4.119 11.203 13.268 -0.7371 -0.4724 0.4050 25637TIP3 OH233484 10.867 3.546 3.685 -0.1327 0.4189 0.2907 25637TIP3 H133485 10.956 3.512 3.678 -0.4437 -0.2777 -0.3782 25637TIP3 H233486 10.840 3.522 3.774 -0.3410 -1.0969 -0.1575 25638TIP3 OH233487 0.115 3.666 4.355 0.1499 -0.2048 -1.0022 25638TIP3 H133488 0.087 3.696 4.269 0.5817 -0.7036 -1.3223 25638TIP3 H233489 0.211 3.663 4.350 0.1533 -0.9239 -0.7511 25639TIP3 OH233490 6.719 7.485 0.823 0.1256 -0.1516 0.2145 25639TIP3 H133491 6.651 7.441 0.771 2.7638 -2.5536 -1.5222 25639TIP3 H233492 6.785 7.417 0.839 2.0139 1.9447 2.0500 25640TIP3 OH233493 2.556 2.311 11.077 -0.2749 0.2818 0.7902 25640TIP3 H133494 2.552 2.357 10.993 -0.7291 0.4975 0.9296 25640TIP3 H233495 2.612 2.368 11.132 1.8396 -0.9086 -0.0083 25641TIP3 OH233496 0.833 3.229 12.975 -0.1293 0.2579 0.2724 25641TIP3 H133497 0.776 3.211 13.050 -1.3306 -0.3500 -0.7652 25641TIP3 H233498 0.801 3.172 12.906 0.8521 0.9378 -0.7698 25642TIP3 OH233499 0.168 5.804 2.433 0.8351 -0.0905 0.0962 25642TIP3 H133500 0.160 5.733 2.370 0.1713 -0.2447 0.3431 25642TIP3 H233501 0.136 5.881 2.385 -0.8455 -0.4312 0.6045 25643TIP3 OH233502 3.717 8.483 11.630 0.2010 0.4610 -0.0848 25643TIP3 H133503 3.760 8.480 11.545 0.0648 -2.4903 -0.1333 25643TIP3 H233504 3.624 8.481 11.611 0.1724 -0.4288 0.1211 25644TIP3 OH233505 7.191 3.687 3.806 -0.2577 -0.1255 0.4143 25644TIP3 H133506 7.257 3.655 3.744 0.8584 -0.4922 1.7434 25644TIP3 H233507 7.153 3.608 3.844 -0.2664 0.0933 0.8680 25645TIP3 OH233508 7.494 0.517 12.751 -0.2795 0.9949 0.2688 25645TIP3 H133509 7.537 0.598 12.722 0.4359 0.9073 1.0380 25645TIP3 H233510 7.424 0.503 12.688 0.0825 1.7943 -0.3295 25646TIP3 OH233511 6.771 2.919 1.240 -0.1625 -0.0870 -0.3588 25646TIP3 H133512 6.733 2.831 1.243 -3.2482 1.1258 1.0757 25646TIP3 H233513 6.721 2.964 1.172 0.9980 0.7592 -0.6836 25647TIP3 OH233514 4.544 5.999 9.431 0.6383 0.1467 0.3724 25647TIP3 H133515 4.532 5.908 9.458 -1.2386 -0.0092 -0.7991 25647TIP3 H233516 4.463 6.021 9.385 1.1029 2.3817 0.5172 25648TIP3 OH233517 1.415 2.421 9.978 -0.1599 -0.3779 0.5719 25648TIP3 H133518 1.358 2.349 9.948 1.0196 -0.1490 -2.6352 25648TIP3 H233519 1.360 2.499 9.973 -0.2173 -0.4643 -0.4122 25649TIP3 OH233520 2.507 7.602 3.478 0.4428 0.4368 0.4505 25649TIP3 H133521 2.560 7.681 3.476 2.0992 -0.6390 -0.0822 25649TIP3 H233522 2.497 7.582 3.571 -0.0910 1.3159 0.5928 25650TIP3 OH233523 11.346 0.928 13.594 -0.6465 0.6291 -0.2100 25650TIP3 H133524 11.409 0.857 13.602 0.5457 1.5651 -1.0215 25650TIP3 H233525 11.384 0.987 13.530 -3.2956 0.2417 -2.3288 25651TIP3 OH233526 9.152 5.845 1.887 -0.1755 0.3651 0.5530 25651TIP3 H133527 9.172 5.814 1.975 -0.1985 2.4357 1.3392 25651TIP3 H233528 9.061 5.872 1.891 -0.7435 -1.2388 -0.6635 25652TIP3 OH233529 2.466 5.160 10.604 -0.2938 0.7882 0.0965 25652TIP3 H133530 2.542 5.194 10.556 0.4119 -0.0314 0.6057 25652TIP3 H233531 2.489 5.172 10.696 -1.2502 1.5043 0.2569 25653TIP3 OH233532 11.535 8.616 3.982 -0.3984 0.4948 -0.1792 25653TIP3 H133533 11.566 8.533 3.944 2.6077 1.0976 0.6790 25653TIP3 H233534 11.477 8.589 4.053 1.5519 -0.9877 0.9405 25654TIP3 OH233535 2.042 10.622 2.041 0.4336 -0.2834 -0.0860 25654TIP3 H133536 1.982 10.587 2.106 -0.4556 0.3848 -0.5181 25654TIP3 H233537 1.991 10.623 1.960 1.2615 -0.3636 -0.6196 25655TIP3 OH233538 1.964 2.491 9.658 0.0725 -0.1763 0.4255 25655TIP3 H133539 2.007 2.444 9.729 -0.2328 0.4872 1.0652 25655TIP3 H233540 1.996 2.581 9.666 1.9562 -0.5353 -1.7870 25656TIP3 OH233541 10.580 3.735 4.953 -0.2730 -0.0116 -0.3946 25656TIP3 H133542 10.614 3.820 4.981 1.1896 -0.7207 0.0405 25656TIP3 H233543 10.600 3.731 4.860 1.7170 -0.7794 0.0173 25657TIP3 OH233544 11.419 11.441 1.903 -0.0020 -0.1227 0.4608 25657TIP3 H133545 11.333 11.441 1.946 -0.0328 0.0662 0.4010 25657TIP3 H233546 11.424 11.527 1.860 -0.4922 -0.7537 -0.9238 25658TIP3 OH233547 9.638 9.120 2.917 0.4621 -0.1638 0.0346 25658TIP3 H133548 9.558 9.071 2.897 -0.6283 1.6495 -0.3833 25658TIP3 H233549 9.620 9.159 3.003 0.4695 0.9716 -0.4489 25659TIP3 OH233550 0.068 3.681 1.686 -0.3708 0.0055 -0.0295 25659TIP3 H133551 0.100 3.740 1.754 -0.8254 -0.9684 1.0664 25659TIP3 H233552 0.014 3.618 1.733 -0.0176 -1.1996 -1.1864 25660TIP3 OH233553 7.582 4.146 0.389 -0.4108 0.1407 -0.8912 25660TIP3 H133554 7.516 4.129 0.456 -1.8426 -1.1652 -2.5282 25660TIP3 H233555 7.575 4.240 0.372 -0.1958 0.4488 0.5667 25661TIP3 OH233556 6.186 7.957 1.006 -0.1460 0.0294 -0.2920 25661TIP3 H133557 6.121 8.024 1.026 0.7042 0.6652 0.3901 25661TIP3 H233558 6.180 7.944 0.911 0.1479 1.5576 -0.5397 25662TIP3 OH233559 7.040 1.513 3.532 0.5890 0.2953 0.2616 25662TIP3 H133560 6.953 1.526 3.569 0.0656 -0.7014 -0.5720 25662TIP3 H233561 7.064 1.424 3.558 0.1316 -0.5075 -1.8693 25663TIP3 OH233562 9.884 5.593 2.321 0.0107 0.4793 0.2311 25663TIP3 H133563 9.846 5.626 2.240 -1.0661 -1.0126 0.0881 25663TIP3 H233564 9.848 5.505 2.331 3.5079 -1.1479 0.0627 25664TIP3 OH233565 1.377 6.307 2.706 -0.3775 0.3473 -0.3287 25664TIP3 H133566 1.453 6.299 2.649 0.7625 -0.8127 1.2682 25664TIP3 H233567 1.408 6.279 2.792 -2.5930 -0.1322 0.3925 25665TIP3 OH233568 7.983 0.487 0.979 0.0760 0.0095 0.1663 25665TIP3 H133569 7.989 0.441 1.063 -1.1357 1.9560 1.3858 25665TIP3 H233570 7.999 0.419 0.914 3.1412 -1.2143 1.9546 25666TIP3 OH233571 1.137 2.096 5.027 -0.2744 -0.0308 -0.2051 25666TIP3 H133572 1.103 2.185 5.026 -0.1110 0.0603 1.2759 25666TIP3 H233573 1.222 2.102 5.071 -1.0676 -1.1681 1.5781 25667TIP3 OH233574 3.797 5.995 1.446 0.0275 -0.2126 -0.2856 25667TIP3 H133575 3.772 5.989 1.354 0.4876 0.1823 -0.4406 25667TIP3 H233576 3.875 6.051 1.446 -0.3736 0.3583 0.4116 25668TIP3 OH233577 2.048 3.678 0.415 0.1676 0.1415 -0.0057 25668TIP3 H133578 2.076 3.622 0.343 1.7154 1.0523 -0.1546 25668TIP3 H233579 2.124 3.681 0.474 -0.8082 -0.0126 1.3176 25669TIP3 OH233580 11.313 11.553 11.520 0.0051 0.2653 -0.2903 25669TIP3 H133581 11.250 11.561 11.592 0.3534 -0.6929 0.1449 25669TIP3 H233582 11.394 11.591 11.556 0.4337 -1.0216 0.1867 25670TIP3 OH233583 1.600 9.009 0.201 0.0176 -0.1049 -0.3362 25670TIP3 H133584 1.660 9.002 0.275 -1.5095 0.4355 1.0266 25670TIP3 H233585 1.633 8.948 0.136 2.6013 0.9175 -0.0768 25671TIP3 OH233586 0.101 10.626 11.941 0.1273 -0.1353 0.2800 25671TIP3 H133587 0.154 10.669 11.874 1.5062 -1.1124 0.6952 25671TIP3 H233588 0.040 10.693 11.971 -0.2270 0.4508 -1.6315 25672TIP3 OH233589 4.452 9.485 12.465 -0.0241 0.1653 0.2947 25672TIP3 H133590 4.468 9.578 12.449 -3.1969 0.6653 -0.7836 25672TIP3 H233591 4.466 9.474 12.559 2.6692 1.1110 0.0853 25673TIP3 OH233592 2.770 4.792 4.299 -0.1903 0.2498 -0.2257 25673TIP3 H133593 2.765 4.754 4.387 0.4826 -0.1438 -0.3523 25673TIP3 H233594 2.759 4.886 4.314 -2.7022 -0.0092 0.0075 25674TIP3 OH233595 9.042 6.576 2.146 0.1232 0.1269 -0.0239 25674TIP3 H133596 8.992 6.577 2.064 0.0759 -1.7292 -0.0559 25674TIP3 H233597 8.978 6.601 2.213 -0.5377 -0.9690 -0.2280 25675TIP3 OH233598 11.021 2.187 2.346 -0.3460 -0.5219 0.5864 25675TIP3 H133599 11.047 2.123 2.280 1.5391 0.7257 0.0066 25675TIP3 H233600 10.974 2.137 2.412 -2.3232 -1.8368 -1.6468 25676TIP3 OH233601 4.186 7.122 2.594 -0.2300 -0.0327 0.3391 25676TIP3 H133602 4.204 7.215 2.609 -0.9639 0.2533 -0.4506 25676TIP3 H233603 4.112 7.102 2.651 -0.0611 -0.1395 0.5215 25677TIP3 OH233604 1.796 2.372 4.027 0.0058 -0.2751 0.3633 25677TIP3 H133605 1.702 2.374 4.007 0.2843 2.8517 -1.4828 25677TIP3 H233606 1.833 2.315 3.960 -0.4171 0.0765 -0.1881 25678TIP3 OH233607 0.292 10.888 5.090 -0.3407 0.4211 -0.2775 25678TIP3 H133608 0.325 10.888 5.000 0.5073 -0.3068 0.0133 25678TIP3 H233609 0.280 10.981 5.112 -2.8414 0.5740 -1.9109 25679TIP3 OH233610 0.965 9.507 11.744 0.0697 0.3745 0.1213 25679TIP3 H133611 0.969 9.434 11.682 -0.9393 0.8673 -0.5567 25679TIP3 H233612 1.056 9.531 11.760 0.3351 0.9327 -2.0274 25680TIP3 OH233613 2.082 4.985 0.214 -0.3921 -0.2119 -0.3600 25680TIP3 H133614 2.099 4.922 0.284 0.7623 1.2303 0.7274 25680TIP3 H233615 2.123 4.947 0.136 -0.5423 -1.2260 0.0470 25681TIP3 OH233616 1.492 8.898 13.435 0.0202 -0.7475 0.2505 25681TIP3 H133617 1.510 8.910 13.342 -0.6742 -0.2707 0.1674 25681TIP3 H233618 1.448 8.979 13.461 2.2492 0.1155 1.5439 25682TIP3 OH233619 0.384 0.665 0.404 0.3943 0.1975 -0.0242 25682TIP3 H133620 0.462 0.619 0.372 -0.0714 -0.8375 0.2853 25682TIP3 H233621 0.418 0.735 0.459 1.1016 -0.6240 0.6068 25683TIP3 OH233622 9.020 7.696 1.980 -0.2819 0.0423 -0.2571 25683TIP3 H133623 8.967 7.617 1.974 -1.1707 0.6366 -0.4468 25683TIP3 H233624 9.080 7.680 2.053 0.8282 -1.5460 -1.4548 25684TIP3 OH233625 8.595 4.838 -0.019 -0.0170 0.0100 0.0079 25684TIP3 H133626 8.590 4.933 -0.007 -0.6034 -0.1006 0.7162 25684TIP3 H233627 8.631 4.806 0.064 0.1091 -0.3918 -0.2007 25685TIP3 OH233628 8.826 10.223 0.951 0.6387 -0.6064 0.4032 25685TIP3 H133629 8.735 10.203 0.973 0.4363 -1.0861 -0.7706 25685TIP3 H233630 8.832 10.318 0.954 0.0256 -0.5619 0.2150 25686TIP3 OH233631 7.884 6.930 11.680 -0.7581 -0.4207 -0.2165 25686TIP3 H133632 7.807 6.952 11.628 -1.6565 -0.5128 1.0438 25686TIP3 H233633 7.945 7.002 11.664 -0.4308 -1.1271 -2.4657 25687TIP3 OH233634 0.789 3.171 1.936 -0.1064 0.2893 0.0960 25687TIP3 H133635 0.728 3.097 1.940 -0.0968 0.2313 -0.7406 25687TIP3 H233636 0.768 3.214 1.854 0.9094 0.3381 -0.1418 25688TIP3 OH233637 7.459 9.418 1.392 0.1883 0.3991 0.2684 25688TIP3 H133638 7.488 9.488 1.333 0.3829 -0.6387 -0.9215 25688TIP3 H233639 7.387 9.456 1.442 -0.1511 1.2423 -0.8222 25689TIP3 OH233640 3.599 8.772 12.495 -0.5470 -1.0006 0.2916 25689TIP3 H133641 3.600 8.806 12.584 -1.0556 -1.1972 0.3737 25689TIP3 H233642 3.522 8.716 12.491 -1.4204 0.2087 -0.7179 25690TIP3 OH233643 4.638 1.452 0.563 0.5430 0.4290 0.6708 25690TIP3 H133644 4.645 1.538 0.524 2.6002 0.8959 1.8912 25690TIP3 H233645 4.717 1.406 0.535 -0.7197 -1.2747 -0.3296 25691TIP3 OH233646 0.695 1.187 0.856 -0.1358 -0.3825 0.3617 25691TIP3 H133647 0.736 1.251 0.798 -0.2861 0.9930 1.7239 25691TIP3 H233648 0.664 1.238 0.930 -3.2624 -1.5346 -0.0237 25692TIP3 OH233649 10.658 8.510 13.342 0.5191 0.0549 -0.2924 25692TIP3 H133650 10.727 8.563 13.302 0.7461 -0.6085 -0.7984 25692TIP3 H233651 10.577 8.548 13.310 0.6425 0.7376 0.1739 25693TIP3 OH233652 1.189 9.356 4.532 0.3370 -0.3110 -0.8934 25693TIP3 H133653 1.103 9.321 4.556 0.6050 -0.2740 0.1490 25693TIP3 H233654 1.175 9.398 4.447 -1.0490 1.0512 -0.0406 25694TIP3 OH233655 11.354 3.972 3.696 -0.2186 -0.0149 -0.6664 25694TIP3 H133656 11.417 4.037 3.665 -0.0027 -0.9568 -2.2753 25694TIP3 H233657 11.271 4.020 3.699 0.4432 1.1487 1.1862 25695TIP3 OH233658 5.848 4.382 1.980 -0.9763 -0.2471 0.4038 25695TIP3 H133659 5.902 4.358 1.905 -1.1172 -1.2237 0.6019 25695TIP3 H233660 5.904 4.365 2.056 -1.1059 -0.0040 0.5560 25696TIP3 OH233661 3.713 8.867 11.992 0.0507 0.4393 -0.2187 25696TIP3 H133662 3.729 8.786 12.041 2.0785 -0.6265 -2.4566 25696TIP3 H233663 3.634 8.850 11.941 1.3509 -0.8553 -1.9152 25697TIP3 OH233664 3.030 7.570 10.993 -0.1068 -0.5803 0.3859 25697TIP3 H133665 2.964 7.503 10.976 -0.2104 -0.1372 -1.0282 25697TIP3 H233666 2.992 7.651 10.960 0.1968 0.1346 1.6949 25698TIP3 OH233667 4.326 10.482 9.353 -0.9974 0.3976 0.0225 25698TIP3 H133668 4.241 10.524 9.341 -0.6426 1.3734 0.7298 25698TIP3 H233669 4.368 10.534 9.422 1.1938 1.5358 -2.0397 25699TIP3 OH233670 1.008 2.174 13.012 0.1366 -0.6073 0.7450 25699TIP3 H133671 1.002 2.149 12.920 0.6013 -1.2897 0.8942 25699TIP3 H233672 1.004 2.270 13.011 0.3412 -0.6008 0.0022 25700TIP3 OH233673 4.524 1.970 1.730 0.2555 -0.5485 -0.4902 25700TIP3 H133674 4.552 1.956 1.640 -2.4732 0.2163 -1.5688 25700TIP3 H233675 4.476 1.890 1.753 0.3869 -0.4754 0.0685 25701TIP3 OH233676 2.012 1.316 13.342 -0.1458 -0.4280 0.2605 25701TIP3 H133677 2.061 1.320 13.260 -0.6414 -1.1788 -0.0867 25701TIP3 H233678 2.053 1.382 13.397 -0.7563 1.1840 -1.1122 25702TIP3 OH233679 4.348 10.938 1.362 0.2956 -0.4583 -0.2893 25702TIP3 H133680 4.376 10.891 1.441 0.1176 0.5790 0.4217 25702TIP3 H233681 4.393 11.022 1.368 -0.8556 0.1985 -0.5275 25703TIP3 OH233682 7.269 1.638 13.065 -0.6564 0.4179 0.1488 25703TIP3 H133683 7.251 1.728 13.040 -1.7683 0.6420 1.6108 25703TIP3 H233684 7.226 1.585 12.998 0.5389 0.9444 -1.0685 25704TIP3 OH233685 4.144 2.424 4.253 0.1489 -0.6064 -0.2697 25704TIP3 H133686 4.139 2.466 4.339 0.8981 -0.9968 -0.0212 25704TIP3 H233687 4.074 2.464 4.202 -0.1785 -0.2282 0.4641 25705TIP3 OH233688 0.394 5.930 9.085 0.1525 0.0815 -0.1105 25705TIP3 H133689 0.364 5.847 9.050 0.1499 0.5380 -1.2217 25705TIP3 H233690 0.356 5.996 9.028 0.1201 0.8634 0.7772 25706TIP3 OH233691 4.050 11.323 2.948 1.0250 0.1091 0.0812 25706TIP3 H133692 4.004 11.407 2.941 1.7798 0.4107 -1.7975 25706TIP3 H233693 4.070 11.315 3.041 1.9417 2.5715 0.1630 25707TIP3 OH233694 7.906 4.796 0.735 -0.2610 0.2675 -1.1381 25707TIP3 H133695 7.869 4.730 0.793 2.5670 0.4243 1.1244 25707TIP3 H233696 7.936 4.748 0.658 -2.4077 -0.2450 -1.7246 25708TIP3 OH233697 5.231 1.181 13.325 0.0714 0.3202 -0.1086 25708TIP3 H133698 5.240 1.096 13.367 1.9010 -0.0138 -1.0984 25708TIP3 H233699 5.194 1.238 13.393 0.6302 -0.7916 1.1643 25709TIP3 OH233700 3.889 2.549 2.575 -0.0854 -0.1572 0.1822 25709TIP3 H133701 3.940 2.528 2.497 -0.6410 -1.3791 0.1312 25709TIP3 H233702 3.931 2.627 2.611 1.4937 -0.8402 -0.1410 25710TIP3 OH233703 11.526 7.289 2.220 -0.3339 -0.7585 0.3146 25710TIP3 H133704 11.616 7.285 2.253 -0.7473 1.2215 1.8606 25710TIP3 H233705 11.523 7.222 2.151 2.2715 -0.9573 0.2963 25711TIP3 OH233706 3.130 6.803 11.587 -0.0884 -0.4870 -0.1933 25711TIP3 H133707 3.101 6.878 11.535 1.2858 0.9550 1.0048 25711TIP3 H233708 3.195 6.760 11.532 -0.0956 -0.1694 -0.4571 25712TIP3 OH233709 4.035 6.060 11.465 -0.1566 -0.4439 0.5996 25712TIP3 H133710 4.075 5.990 11.518 -0.6575 -1.1046 0.1150 25712TIP3 H233711 3.965 6.017 11.417 0.3185 0.1322 -0.6573 25713TIP3 OH233712 0.646 11.045 4.015 -0.2094 0.3430 0.4042 25713TIP3 H133713 0.649 10.995 3.933 -2.2295 0.6599 0.0733 25713TIP3 H233714 0.721 11.104 4.010 0.1060 -0.1349 -0.8848 25714TIP3 OH233715 1.026 2.659 0.327 -0.6035 0.0809 -0.2105 25714TIP3 H133716 1.095 2.600 0.357 -1.0930 -0.2117 0.3720 25714TIP3 H233717 0.946 2.605 0.328 -1.4277 1.1720 2.1411 25715TIP3 OH233718 8.425 10.541 1.888 -0.1432 0.2641 0.4479 25715TIP3 H133719 8.478 10.472 1.847 -0.6248 0.1330 0.0326 25715TIP3 H233720 8.390 10.591 1.815 -2.0002 -0.7007 0.5980 25716TIP3 OH233721 6.241 9.765 3.992 0.0040 0.0140 -0.1033 25716TIP3 H133722 6.157 9.745 3.951 -0.3509 1.0197 0.1117 25716TIP3 H233723 6.222 9.836 4.053 0.4031 -1.7173 2.1953 25717TIP3 OH233724 9.999 2.023 4.301 0.5260 0.2312 0.2113 25717TIP3 H133725 9.939 1.983 4.365 0.7349 -1.4518 -0.5778 25717TIP3 H233726 9.989 2.117 4.314 -1.2712 -0.0275 1.0351 25718TIP3 OH233727 9.861 8.415 13.454 0.0580 -0.2149 0.7401 25718TIP3 H133728 9.852 8.507 13.431 -0.0670 0.3353 2.8499 25718TIP3 H233729 9.948 8.391 13.421 -1.1173 -0.3148 -2.6974 25719TIP3 OH233730 4.215 5.038 13.331 -0.2659 -0.2102 -0.1780 25719TIP3 H133731 4.289 5.038 13.392 -1.3571 -0.7068 1.2300 25719TIP3 H233732 4.168 5.119 13.351 -0.7174 -0.4516 -0.2586 25720TIP3 OH233733 5.962 2.205 12.253 0.5905 0.1261 -0.8053 25720TIP3 H133734 6.013 2.166 12.183 1.4593 1.2657 -0.8318 25720TIP3 H233735 5.890 2.143 12.268 2.5155 -2.0395 -0.0476 25721TIP3 OH233736 1.918 5.221 12.241 0.5151 0.0840 -0.3175 25721TIP3 H133737 1.995 5.277 12.234 0.6605 -0.0232 0.3609 25721TIP3 H233738 1.894 5.201 12.151 0.9033 0.6341 -0.5439 25722TIP3 OH233739 1.034 -0.005 2.149 -0.2668 -0.1799 0.1722 25722TIP3 H133740 1.028 -0.036 2.059 2.8746 -0.5681 -0.0318 25722TIP3 H233741 1.029 0.090 2.142 -2.2454 -0.2668 -0.0978 25723TIP3 OH233742 3.211 3.570 13.464 -0.4347 -0.4296 0.6393 25723TIP3 H133743 3.299 3.533 13.468 0.4332 1.4609 0.1331 25723TIP3 H233744 3.155 3.497 13.438 1.2227 -1.3018 -0.6100 25724TIP3 OH233745 6.256 10.387 1.682 -0.3294 -0.2016 -0.2449 25724TIP3 H133746 6.323 10.375 1.751 1.7855 -0.7962 -2.2722 25724TIP3 H233747 6.258 10.481 1.664 0.4976 -0.3038 -0.7566 25725TIP3 OH233748 8.917 10.724 12.939 -0.0953 -0.3076 0.2504 25725TIP3 H133749 8.866 10.655 12.982 -0.7567 0.5321 0.8574 25725TIP3 H233750 9.000 10.726 12.987 -0.1232 -0.5711 0.3146 25726TIP3 OH233751 4.655 2.917 3.420 0.2368 0.0800 0.1677 25726TIP3 H133752 4.707 2.868 3.356 -1.2984 1.4696 -2.3455 25726TIP3 H233753 4.697 3.003 3.423 -0.8230 0.6539 -0.5691 25727TIP3 OH233754 1.240 11.362 13.543 0.3923 -0.3078 0.5996 25727TIP3 H133755 1.227 11.334 13.452 -1.3359 2.1316 0.0006 25727TIP3 H233756 1.151 11.373 13.578 0.9961 1.2120 1.7650 25728TIP3 OH233757 4.177 11.610 1.141 -0.3596 0.6257 -0.1487 25728TIP3 H133758 4.241 11.626 1.071 -0.2645 0.0276 -0.2078 25728TIP3 H233759 4.228 11.569 1.211 -0.7115 -0.0607 -0.2813 25729TIP3 OH233760 1.631 9.819 0.935 -0.0128 -0.0411 0.0407 25729TIP3 H133761 1.712 9.858 0.969 0.8054 0.1794 -2.0331 25729TIP3 H233762 1.582 9.793 1.013 2.4081 -0.9420 1.3553 25730TIP3 OH233763 3.032 5.413 4.117 -0.1543 -0.0558 0.3831 25730TIP3 H133764 3.020 5.361 4.196 0.4284 -0.1319 0.4208 25730TIP3 H233765 3.109 5.375 4.074 -0.4101 0.0426 -0.1754 25731TIP3 OH233766 1.049 9.754 13.458 0.4209 0.0811 0.0499 25731TIP3 H133767 1.122 9.731 13.401 0.0178 -0.6798 -0.1612 25731TIP3 H233768 1.075 9.723 13.544 1.4100 1.9956 0.4906 25732TIP3 OH233769 2.828 5.670 10.944 -0.8560 -0.2860 0.5966 25732TIP3 H133770 2.800 5.581 10.963 -0.0990 -0.4669 0.9042 25732TIP3 H233771 2.844 5.671 10.850 -0.5136 -0.5748 0.6512 25733TIP3 OH233772 8.452 0.668 1.754 -0.4629 0.1630 -0.2241 25733TIP3 H133773 8.399 0.589 1.740 1.2877 -1.1123 0.0252 25733TIP3 H233774 8.536 0.635 1.785 -0.2098 2.2331 1.4856 25734TIP3 OH233775 11.519 0.394 4.860 -0.2283 -0.5401 -0.5958 25734TIP3 H133776 11.557 0.431 4.780 0.5624 -1.9853 -0.9222 25734TIP3 H233777 11.427 0.419 4.857 0.3885 2.0630 -0.3835 25735TIP3 OH233778 10.157 9.944 4.725 0.0447 0.1114 0.1524 25735TIP3 H133779 10.250 9.965 4.709 0.0305 -0.4316 -0.7221 25735TIP3 H233780 10.115 10.029 4.732 0.3946 0.3848 -0.8421 25736TIP3 OH233781 9.842 10.909 10.529 -0.1409 -0.2984 -1.1817 25736TIP3 H133782 9.914 10.913 10.467 -0.5059 -0.5435 -1.6277 25736TIP3 H233783 9.804 10.822 10.517 0.2046 -0.6074 -0.1341 25737TIP3 OH233784 7.980 1.203 11.030 0.5008 -0.1366 -0.0208 25737TIP3 H133785 8.037 1.195 11.107 1.3891 0.2969 -0.6175 25737TIP3 H233786 7.990 1.294 11.003 -0.4217 -0.0784 -0.1922 25738TIP3 OH233787 8.943 9.847 4.227 -0.3491 -0.5304 -0.3138 25738TIP3 H133788 8.980 9.891 4.151 -0.6677 0.2285 -0.0385 25738TIP3 H233789 8.907 9.766 4.191 -0.1649 -0.3580 -0.9094 25739TIP3 OH233790 1.546 5.108 12.685 1.2209 0.4721 0.0887 25739TIP3 H133791 1.585 5.128 12.770 -0.6967 -0.3516 1.2033 25739TIP3 H233792 1.457 5.080 12.704 1.0766 -0.8462 -2.0893 25740TIP3 OH233793 6.818 11.306 13.212 -0.4715 -0.0021 -0.5762 25740TIP3 H133794 6.819 11.269 13.124 -0.6175 -0.6900 -0.2932 25740TIP3 H233795 6.857 11.393 13.202 2.3915 -1.2162 -0.7955 25741TIP3 OH233796 0.811 2.290 0.650 -0.5450 0.3083 0.3794 25741TIP3 H133797 0.847 2.305 0.562 0.4924 -0.7664 0.5776 25741TIP3 H233798 0.724 2.254 0.634 0.4096 -1.8777 -0.3293 25742TIP3 OH233799 5.510 8.007 4.936 -0.3454 0.2339 -0.1668 25742TIP3 H133800 5.530 7.998 4.843 0.7862 0.7077 0.0271 25742TIP3 H233801 5.418 8.033 4.938 -0.9572 -1.6858 -1.0787 25743TIP3 OH233802 8.874 6.210 0.050 0.4844 0.1907 0.8581 25743TIP3 H133803 8.929 6.289 0.048 0.9484 -0.0971 -1.9697 25743TIP3 H233804 8.895 6.164 -0.032 1.3026 -3.6596 2.9981 25744TIP3 OH233805 1.230 9.682 3.295 0.0938 -0.7427 -0.0311 25744TIP3 H133806 1.250 9.641 3.211 -2.8613 -0.6350 -0.9272 25744TIP3 H233807 1.198 9.769 3.272 0.6748 -0.1395 1.3564 25745TIP3 OH233808 7.007 9.606 0.927 0.5894 0.0819 -0.2843 25745TIP3 H133809 7.052 9.552 0.862 -1.9279 -1.3948 -0.9067 25745TIP3 H233810 6.975 9.681 0.878 -1.9844 -1.4090 -1.0593 25746TIP3 OH233811 9.556 0.643 12.915 -0.3587 -0.5341 0.2456 25746TIP3 H133812 9.514 0.618 12.997 2.3235 0.1244 1.9532 25746TIP3 H233813 9.621 0.709 12.940 1.6942 -1.4836 -2.1244 25747TIP3 OH233814 3.480 9.113 3.631 0.0859 -0.4738 0.0495 25747TIP3 H133815 3.448 9.033 3.588 -0.4064 -1.1066 1.5373 25747TIP3 H233816 3.554 9.085 3.684 0.2381 0.1693 0.1935 25748TIP3 OH233817 8.678 10.542 4.159 0.1065 -0.3058 -0.5708 25748TIP3 H133818 8.768 10.516 4.180 0.5141 -0.0126 -1.8659 25748TIP3 H233819 8.654 10.488 4.083 0.9767 2.8371 -3.3495 25749TIP3 OH233820 3.862 3.588 9.391 0.2068 0.0137 -0.1987 25749TIP3 H133821 3.927 3.658 9.394 -0.1143 0.3183 -0.3129 25749TIP3 H233822 3.831 3.588 9.300 -1.1763 0.9913 0.2514 25750TIP3 OH233823 3.873 7.162 4.214 0.0346 0.2366 0.2659 25750TIP3 H133824 3.956 7.117 4.199 -0.2312 -0.1257 -0.1627 25750TIP3 H233825 3.832 7.165 4.127 -1.0050 -0.8156 0.6853 25751TIP3 OH233826 7.354 9.908 3.871 0.2294 -0.1873 0.3185 25751TIP3 H133827 7.268 9.867 3.885 -0.8321 2.2647 1.5102 25751TIP3 H233828 7.389 9.922 3.958 0.7737 0.9435 -0.0636 25752TIP3 OH233829 2.753 4.100 3.799 0.7284 -0.3489 0.3201 25752TIP3 H133830 2.805 4.129 3.874 1.2068 -0.8466 0.1931 25752TIP3 H233831 2.663 4.109 3.828 0.8555 -3.0368 2.0258 25753TIP3 OH233832 11.146 0.735 8.581 -0.2383 -0.8444 -0.0363 25753TIP3 H133833 11.219 0.700 8.633 0.9681 0.0634 -1.0654 25753TIP3 H233834 11.187 0.791 8.516 -1.9641 0.6948 0.1240 25754TIP3 OH233835 3.838 10.636 0.862 0.1421 0.4346 0.1651 25754TIP3 H133836 3.928 10.665 0.872 -0.3046 2.1127 -0.3822 25754TIP3 H233837 3.819 10.589 0.944 1.2390 0.7726 0.6312 25755TIP3 OH233838 10.647 8.994 11.100 -0.5444 0.0040 0.5102 25755TIP3 H133839 10.638 8.975 11.194 -0.6362 0.4507 0.5965 25755TIP3 H233840 10.561 9.023 11.073 -0.4294 0.2157 0.3678 25756TIP3 OH233841 6.660 0.783 3.750 -0.0850 0.3747 -0.7950 25756TIP3 H133842 6.642 0.768 3.843 -0.1698 0.0588 -0.8610 25756TIP3 H233843 6.697 0.871 3.747 1.6979 -0.3122 -0.2477 25757TIP3 OH233844 2.729 2.020 11.825 -1.1722 -0.3128 -0.1712 25757TIP3 H133845 2.772 2.048 11.906 -1.2937 0.3187 -0.3203 25757TIP3 H233846 2.642 1.990 11.853 -0.7219 -1.4232 0.1060 25758TIP3 OH233847 1.076 3.427 4.900 -0.0644 0.8796 0.6862 25758TIP3 H133848 1.049 3.400 4.988 -1.0269 -1.8008 -0.3359 25758TIP3 H233849 1.099 3.519 4.910 -0.8713 0.8785 3.5763 25759TIP3 OH233850 4.719 11.258 2.122 0.2101 -0.0872 0.0103 25759TIP3 H133851 4.797 11.312 2.123 -0.3182 0.6869 0.6143 25759TIP3 H233852 4.648 11.319 2.100 -0.1763 -0.8525 -0.9626 25760TIP3 OH233853 1.649 6.035 4.629 -0.0291 0.2046 0.3503 25760TIP3 H133854 1.693 5.950 4.637 -1.8134 -1.0384 -1.8033 25760TIP3 H233855 1.581 6.033 4.695 0.3768 0.2777 0.7772 25761TIP3 OH233856 1.854 0.177 12.189 -0.0821 0.3039 -0.3012 25761TIP3 H133857 1.885 0.117 12.121 -0.0885 0.0200 -0.0560 25761TIP3 H233858 1.769 0.142 12.214 1.1361 -1.3566 1.9325 25762TIP3 OH233859 8.831 10.646 4.662 0.6023 -0.6953 -0.3006 25762TIP3 H133860 8.788 10.586 4.602 -0.1211 -1.7558 1.2201 25762TIP3 H233861 8.786 10.730 4.648 0.2317 -0.9971 -0.9782 25763TIP3 OH233862 9.593 11.360 1.773 0.2093 0.7060 -0.6062 25763TIP3 H133863 9.671 11.399 1.733 0.1002 0.5946 -0.9314 25763TIP3 H233864 9.539 11.334 1.698 0.6211 -0.7703 -0.4181 25764TIP3 OH233865 10.623 9.535 12.716 -0.0397 0.0144 0.5184 25764TIP3 H133866 10.590 9.562 12.802 -1.1321 0.7074 -0.1006 25764TIP3 H233867 10.559 9.472 12.685 0.4490 -0.3665 0.2698 25765TIP3 OH233868 7.357 1.215 4.412 -0.4166 0.2581 -0.0579 25765TIP3 H133869 7.438 1.192 4.458 0.5800 -1.3869 -2.4377 25765TIP3 H233870 7.301 1.139 4.422 -0.2086 -0.0972 -1.4298 25766TIP3 OH233871 10.888 11.077 3.730 -0.0729 0.3757 -0.0431 25766TIP3 H133872 10.813 11.110 3.680 -0.7966 0.3190 0.9803 25766TIP3 H233873 10.875 10.983 3.734 1.0578 0.1189 -1.4385 25767TIP3 OH233874 8.606 2.528 3.960 -0.4419 -0.2629 0.2037 25767TIP3 H133875 8.563 2.453 4.001 0.5629 -0.2923 1.2585 25767TIP3 H233876 8.644 2.494 3.879 0.5682 -1.0674 0.9940 25768TIP3 OH233877 2.175 7.845 0.684 0.2498 0.5049 -0.5521 25768TIP3 H133878 2.151 7.892 0.764 -0.9642 0.2755 -0.7694 25768TIP3 H233879 2.101 7.859 0.625 1.2153 0.8422 -1.7201 25769TIP3 OH233880 9.336 11.372 12.170 -0.0649 -0.4868 -0.2339 25769TIP3 H133881 9.359 11.344 12.259 -1.9785 0.5204 0.6409 25769TIP3 H233882 9.278 11.447 12.183 1.2498 1.0012 -2.4058 25770TIP3 OH233883 5.094 0.010 9.538 0.5215 -0.3604 0.2149 25770TIP3 H133884 5.158 0.038 9.603 0.7952 -0.3500 -0.0610 25770TIP3 H233885 5.141 0.008 9.456 0.7147 -2.2526 0.3104 25771TIP3 OH233886 3.997 11.006 10.014 0.5542 0.0797 -0.9467 25771TIP3 H133887 3.987 10.985 10.107 -1.2168 1.2650 -0.8129 25771TIP3 H233888 4.081 11.052 10.008 0.9426 -0.4897 -0.0393 25772TIP3 OH233889 11.523 1.228 11.741 -0.3758 0.8043 0.1290 25772TIP3 H133890 11.574 1.147 11.746 -0.0752 0.9972 0.2216 25772TIP3 H233891 11.436 1.203 11.772 -0.1805 0.6045 0.5280 25773TIP3 OH233892 0.905 11.017 2.578 -0.4393 0.1251 -0.5471 25773TIP3 H133893 0.839 11.057 2.633 -0.3139 -0.8334 0.3160 25773TIP3 H233894 0.985 11.017 2.631 0.1177 0.6905 -1.3412 25774TIP3 OH233895 4.671 9.543 0.173 -0.1657 -0.1870 0.1010 25774TIP3 H133896 4.702 9.612 0.232 -1.4750 -1.3656 2.3166 25774TIP3 H233897 4.674 9.464 0.226 0.4127 -1.7090 -2.0802 25775TIP3 OH233898 1.960 1.575 4.037 0.2726 0.3016 0.4461 25775TIP3 H133899 2.048 1.612 4.033 0.5277 -0.1136 1.6824 25775TIP3 H233900 1.962 1.503 3.973 1.4855 -0.9412 1.7861 25776TIP3 OH233901 6.910 8.001 2.907 -0.1466 -0.1777 -0.6582 25776TIP3 H133902 6.860 7.929 2.869 -0.7328 -0.0120 -0.2287 25776TIP3 H233903 6.984 8.014 2.847 -0.2448 -0.8763 -0.9420 25777TIP3 OH233904 1.985 8.076 0.798 0.2089 0.4529 0.5289 25777TIP3 H133905 1.921 8.146 0.790 -0.2279 0.0188 0.2102 25777TIP3 H233906 1.997 8.065 0.892 2.0995 2.5942 0.6313 25778TIP3 OH233907 3.241 0.611 1.563 0.1161 -0.1877 0.1821 25778TIP3 H133908 3.317 0.668 1.555 -0.4684 0.6313 0.3491 25778TIP3 H233909 3.168 0.664 1.531 -0.5590 -0.5830 1.0302 25779TIP3 OH233910 4.576 3.408 13.526 -0.7188 0.1502 -0.0157 25779TIP3 H133911 4.510 3.341 13.507 -1.5901 0.2653 2.2183 25779TIP3 H233912 4.659 3.360 13.525 -0.7792 -0.0462 -2.6286 25780TIP3 OH233913 11.100 4.749 1.219 -0.4360 1.0752 0.0376 25780TIP3 H133914 11.118 4.763 1.126 -1.3460 0.8793 -0.1726 25780TIP3 H233915 11.112 4.836 1.258 1.2510 0.9143 -0.0105 25781TIP3 OH233916 9.410 0.539 13.394 0.4966 -0.7861 -0.9034 25781TIP3 H133917 9.484 0.497 13.438 0.5544 0.4079 0.1996 25781TIP3 H233918 9.444 0.625 13.368 -0.9554 0.5645 1.2970 25782TIP3 OH233919 6.066 9.325 2.562 -0.7221 -0.4789 -0.2433 25782TIP3 H133920 6.114 9.250 2.597 0.6680 1.0281 1.2555 25782TIP3 H233921 6.109 9.345 2.479 -2.3566 -2.4590 -1.6740 25783TIP3 OH233922 3.522 10.861 9.123 -0.0490 -0.4982 0.1419 25783TIP3 H133923 3.552 10.835 9.036 0.5597 -1.7997 0.7175 25783TIP3 H233924 3.429 10.839 9.125 -0.3823 0.7282 -0.5981 25784TIP3 OH233925 1.226 8.494 13.034 0.2347 0.0355 0.1719 25784TIP3 H133926 1.181 8.550 13.097 -1.0999 1.0403 -1.5644 25784TIP3 H233927 1.231 8.548 12.955 3.8954 -0.3138 0.0157 25785TIP3 OH233928 11.516 6.471 3.190 -0.2435 0.0324 -0.1324 25785TIP3 H133929 11.592 6.529 3.194 -0.4418 0.3991 -1.2756 25785TIP3 H233930 11.443 6.524 3.221 -0.2296 0.0532 -0.1353 25786TIP3 OH233931 0.100 11.118 1.397 0.6034 -0.1045 -0.1005 25786TIP3 H133932 0.066 11.051 1.456 -0.5739 2.0736 1.8612 25786TIP3 H233933 0.022 11.161 1.362 1.3091 -0.5283 -2.3762 25787TIP3 OH233934 1.714 7.745 12.006 -0.1541 0.4625 -0.5390 25787TIP3 H133935 1.666 7.664 12.023 -1.6605 1.0317 -1.7757 25787TIP3 H233936 1.732 7.742 11.912 -0.2557 1.5730 -0.6032 25788TIP3 OH233937 8.275 2.736 1.408 -0.4202 0.0259 -0.2268 25788TIP3 H133938 8.197 2.725 1.462 -0.7081 0.0500 -0.6283 25788TIP3 H233939 8.347 2.704 1.461 -0.8223 -0.8308 -0.1865 25789TIP3 OH233940 11.343 0.940 4.689 -0.3441 -0.2198 0.0447 25789TIP3 H133941 11.412 1.006 4.694 -1.5369 1.2951 -2.2429 25789TIP3 H233942 11.270 0.978 4.738 -1.4506 0.7923 -2.2770 25790TIP3 OH233943 9.536 9.474 11.765 0.0557 -0.1236 -0.2068 25790TIP3 H133944 9.521 9.475 11.670 0.7400 1.2815 -0.3225 25790TIP3 H233945 9.612 9.416 11.775 0.0068 -0.2489 -0.5318 25791TIP3 OH233946 0.583 11.160 2.409 0.3795 0.8133 0.0225 25791TIP3 H133947 0.586 11.254 2.427 1.4211 0.8117 -0.0385 25791TIP3 H233948 0.629 11.150 2.326 -1.4223 0.4410 -0.9794 25792TIP3 OH233949 9.922 4.782 2.120 0.6449 -0.8507 0.3901 25792TIP3 H133950 9.828 4.795 2.104 0.8962 0.9415 0.1570 25792TIP3 H233951 9.955 4.746 2.038 0.2164 -1.1951 0.3661 25793TIP3 OH233952 8.532 8.564 0.504 -0.2406 0.4833 0.0467 25793TIP3 H133953 8.495 8.636 0.453 -1.9758 -0.9148 -0.8035 25793TIP3 H233954 8.478 8.562 0.584 1.9405 2.1517 1.6641 25794TIP3 OH233955 11.469 10.646 2.240 -0.1389 -0.2870 -0.1988 25794TIP3 H133956 11.550 10.601 2.217 -0.3456 -1.1712 0.7761 25794TIP3 H233957 11.478 10.668 2.332 0.6699 3.2244 -0.9466 25795TIP3 OH233958 1.102 3.136 13.025 -0.5572 -0.0360 -0.3278 25795TIP3 H133959 1.016 3.162 12.992 0.4154 0.6641 -2.5188 25795TIP3 H233960 1.099 3.041 13.028 -1.2771 -0.0381 -0.8185 25796TIP3 OH233961 4.074 1.327 9.848 0.0236 -0.2928 0.0069 25796TIP3 H133962 4.159 1.355 9.814 -0.1327 0.6542 0.3663 25796TIP3 H233963 4.025 1.300 9.770 0.9072 -1.5770 -0.1162 25797TIP3 OH233964 3.226 8.293 12.492 -0.6729 0.4134 0.2694 25797TIP3 H133965 3.189 8.335 12.415 1.5346 1.7035 -0.1609 25797TIP3 H233966 3.257 8.366 12.546 -2.0004 -0.4600 2.3482 25798TIP3 OH233967 2.027 9.725 12.198 -0.1869 -0.1048 0.2931 25798TIP3 H133968 2.083 9.702 12.125 -1.0238 0.7765 -0.6512 25798TIP3 H233969 2.011 9.819 12.188 1.7434 0.6637 3.0510 25799TIP3 OH233970 3.545 8.762 10.472 -0.2459 0.6795 -0.0440 25799TIP3 H133971 3.573 8.823 10.540 -1.8929 -0.5022 1.8318 25799TIP3 H233972 3.449 8.771 10.470 -0.4554 -1.1659 -0.3297 25800TIP3 OH233973 0.996 1.522 3.739 0.1584 -0.4339 -0.4218 25800TIP3 H133974 1.026 1.573 3.664 1.5577 0.3058 0.6026 25800TIP3 H233975 1.067 1.529 3.803 -1.4341 -0.1724 1.3946 25801TIP3 OH233976 1.728 6.468 3.815 -0.2376 -0.3327 -0.0812 25801TIP3 H133977 1.691 6.551 3.844 -1.1953 -0.6059 -0.4708 25801TIP3 H233978 1.666 6.402 3.848 0.1670 -0.8441 -0.3315 25802TIP3 OH233979 4.454 6.264 10.306 -0.0427 -0.1509 0.0588 25802TIP3 H133980 4.402 6.344 10.296 -0.2613 -0.0343 1.7982 25802TIP3 H233981 4.391 6.198 10.334 0.3212 -0.6726 -0.3432 25803TIP3 OH233982 0.404 10.861 3.451 0.1374 0.0336 0.4451 25803TIP3 H133983 0.314 10.870 3.481 -0.9956 -1.6690 -2.0659 25803TIP3 H233984 0.398 10.804 3.374 3.4441 -0.5992 0.5137 25804TIP3 OH233985 5.218 0.061 2.684 -0.0969 -0.0340 0.8326 25804TIP3 H133986 5.212 0.136 2.624 0.4922 -0.6263 0.0157 25804TIP3 H233987 5.155 -0.002 2.649 -0.2085 -0.1313 1.2114 25805TIP3 OH233988 5.220 9.523 3.460 0.3923 -0.0760 0.5853 25805TIP3 H133989 5.227 9.607 3.416 2.0611 -1.0631 -1.2058 25805TIP3 H233990 5.154 9.536 3.528 -0.4034 2.2571 -0.5485 25806TIP3 OH233991 3.200 8.731 10.218 0.2534 0.3874 -0.1604 25806TIP3 H133992 3.263 8.660 10.225 2.0691 1.7765 -1.3055 25806TIP3 H233993 3.206 8.759 10.126 -3.8463 -0.9409 -1.0429 25807TIP3 OH233994 1.541 0.191 4.172 -0.0732 0.1551 -0.2485 25807TIP3 H133995 1.547 0.256 4.243 0.2916 3.4104 -3.0091 25807TIP3 H233996 1.574 0.110 4.211 -1.5027 1.2382 3.7482 25808TIP3 OH233997 5.288 10.929 9.610 0.0187 -0.2169 0.5415 25808TIP3 H133998 5.352 10.998 9.593 1.2625 -1.1934 1.1184 25808TIP3 H233999 5.339 10.848 9.611 -0.9221 -0.8634 2.6890 25809TIP3 OH234000 5.115 10.740 1.951 -0.0438 0.0678 0.2611 25809TIP3 H134001 5.156 10.697 1.876 -0.9398 -1.4502 0.5947 25809TIP3 H234002 5.175 10.811 1.973 0.5877 0.1260 -1.4512 25810TIP3 OH234003 9.964 4.893 12.187 -0.5724 -0.3638 -0.0600 25810TIP3 H134004 9.979 4.902 12.093 -0.5103 0.6919 0.0465 25810TIP3 H234005 10.035 4.941 12.228 -0.8500 -0.4495 0.5265 25811TIP3 OH234006 2.461 8.654 3.043 0.3656 0.1861 0.5852 25811TIP3 H134007 2.408 8.706 2.981 -1.5649 -3.0908 -0.7646 25811TIP3 H234008 2.535 8.624 2.991 -0.9375 -2.0675 -0.0766 25812TIP3 OH234009 10.146 2.712 9.412 0.4631 -0.0684 1.3337 25812TIP3 H134010 10.083 2.734 9.480 0.8497 0.3724 1.5507 25812TIP3 H234011 10.186 2.630 9.442 -1.7226 -1.7326 0.0182 25813TIP3 OH234012 8.472 9.866 13.369 -0.4070 0.1178 -0.2163 25813TIP3 H134013 8.409 9.901 13.432 0.6530 1.8718 -0.0371 25813TIP3 H234014 8.515 9.794 13.415 0.0353 1.0829 0.9458 25814TIP3 OH234015 1.096 0.964 3.773 0.7925 -0.9814 -0.2318 25814TIP3 H134016 1.125 0.878 3.803 0.2281 -1.8387 -1.9885 25814TIP3 H234017 1.001 0.964 3.788 0.8138 -0.6030 -0.0897 25815TIP3 OH234018 7.464 9.728 0.977 0.0730 -0.3933 -0.0874 25815TIP3 H134019 7.448 9.634 0.975 1.7177 -0.7421 1.0156 25815TIP3 H234020 7.549 9.739 0.934 -0.1889 0.6021 -0.3732 25816TIP3 OH234021 8.205 8.656 2.508 -0.0296 0.0300 -0.0709 25816TIP3 H134022 8.187 8.730 2.450 1.9358 0.5546 -0.0837 25816TIP3 H234023 8.151 8.673 2.585 0.0880 1.2843 -0.2334 25817TIP3 OH234024 3.205 0.636 11.265 0.1990 0.0466 -0.1096 25817TIP3 H134025 3.284 0.671 11.223 -0.8164 1.9936 -0.4866 25817TIP3 H234026 3.231 0.618 11.355 1.2722 -0.1020 -0.4368 25818TIP3 OH234027 0.466 10.667 11.812 0.2162 -0.0827 0.2102 25818TIP3 H134028 0.404 10.741 11.817 0.6000 0.2424 0.2174 25818TIP3 H234029 0.410 10.591 11.796 -0.1562 0.2565 -0.1396 25819TIP3 OH234030 10.489 10.415 3.042 -0.4594 -0.2000 0.0694 25819TIP3 H134031 10.442 10.332 3.042 -1.4981 0.3243 2.5785 25819TIP3 H234032 10.579 10.392 3.068 -0.6863 -0.5587 0.5422 25820TIP3 OH234033 3.219 7.676 4.025 0.4249 -0.5853 -0.1955 25820TIP3 H134034 3.310 7.701 4.008 1.4006 -2.5279 1.6703 25820TIP3 H234035 3.218 7.652 4.118 -2.1183 -0.2081 -0.0714 25821TIP3 OH234036 7.148 3.454 2.125 -0.0111 -0.4069 0.0834 25821TIP3 H134037 7.238 3.480 2.145 0.1601 -0.2415 -0.8327 25821TIP3 H234038 7.101 3.537 2.113 -0.3959 -0.4851 0.9711 25822TIP3 OH234039 7.309 1.586 10.173 0.1779 0.2776 0.4870 25822TIP3 H134040 7.250 1.511 10.162 3.0077 -1.9801 -0.8155 25822TIP3 H234041 7.304 1.607 10.266 -0.5659 -1.7084 0.9564 25823TIP3 OH234042 9.143 2.816 12.851 -0.8091 0.2699 -0.2448 25823TIP3 H134043 9.163 2.730 12.814 1.1972 0.6091 -0.0546 25823TIP3 H234044 9.099 2.797 12.934 0.0236 -0.6063 0.0187 25824TIP3 OH234045 6.516 11.193 10.877 0.6549 0.1546 -0.0394 25824TIP3 H134046 6.478 11.172 10.792 -0.3900 0.1270 0.4095 25824TIP3 H234047 6.505 11.287 10.886 0.7408 0.1549 0.0651 25825TIP3 OH234048 8.857 7.642 4.720 0.7875 0.7569 -0.3003 25825TIP3 H134049 8.790 7.638 4.789 0.3136 1.8748 -0.6831 25825TIP3 H234050 8.925 7.583 4.750 -0.0714 0.1003 0.4248 25826TIP3 OH234051 6.155 8.880 1.824 -0.2786 0.5470 0.0826 25826TIP3 H134052 6.123 8.969 1.809 0.0670 0.5635 -0.6042 25826TIP3 H234053 6.091 8.824 1.780 -1.1497 0.3644 1.5217 25827TIP3 OH234054 4.472 9.819 11.871 0.2838 -0.1471 0.4144 25827TIP3 H134055 4.418 9.748 11.838 0.2925 -0.1918 0.4969 25827TIP3 H234056 4.494 9.793 11.960 0.3361 -0.0688 0.4243 25828TIP3 OH234057 9.159 10.114 1.497 -0.8687 -0.1250 -0.7227 25828TIP3 H134058 9.071 10.148 1.513 -1.2044 -0.9311 -0.7977 25828TIP3 H234059 9.215 10.191 1.499 -1.1714 0.1027 2.1149 25829TIP3 OH234060 6.283 2.850 1.342 -0.4209 0.8314 0.4359 25829TIP3 H134061 6.280 2.759 1.312 1.1640 0.5550 1.0284 25829TIP3 H234062 6.286 2.901 1.261 -1.1264 0.3579 0.1010 25830TIP3 OH234063 5.125 7.452 12.157 -0.1350 0.2628 -0.1552 25830TIP3 H134064 5.137 7.359 12.178 0.3415 0.2023 -0.6584 25830TIP3 H234065 5.053 7.480 12.212 -1.4735 -0.8433 -1.2520 25831TIP3 OH234066 8.590 0.065 2.193 -0.1306 -0.1521 0.5521 25831TIP3 H134067 8.531 -0.001 2.231 1.5507 -2.2537 -0.3432 25831TIP3 H234068 8.598 0.132 2.262 -2.1843 -0.6303 1.3354 25832TIP3 OH234069 10.657 2.542 13.372 -0.3151 -0.2341 0.5844 25832TIP3 H134070 10.734 2.486 13.385 -0.5716 -0.2797 2.1612 25832TIP3 H234071 10.610 2.538 13.456 -2.4858 -0.8509 -0.5695 25833TIP3 OH234072 7.035 3.723 2.036 -0.1401 0.0112 0.2847 25833TIP3 H134073 7.014 3.815 2.022 -0.5579 -0.0783 0.3209 25833TIP3 H234074 6.988 3.677 1.967 0.9258 -0.0871 -0.3983 25834TIP3 OH234075 9.059 6.213 3.621 -0.1379 -0.1262 -0.5141 25834TIP3 H134076 9.005 6.135 3.614 -0.7924 0.0586 1.6618 25834TIP3 H234077 9.051 6.240 3.712 -0.0506 2.5640 -1.1950 25835TIP3 OH234078 9.254 8.756 11.454 0.0902 -0.7050 0.5405 25835TIP3 H134079 9.303 8.765 11.536 0.0135 -0.9033 0.6111 25835TIP3 H234080 9.269 8.837 11.407 4.0770 -2.3499 -1.4474 25836TIP3 OH234081 10.874 9.677 3.937 -0.2135 -0.4739 0.4192 25836TIP3 H134082 10.851 9.717 3.854 0.5112 0.5355 0.6791 25836TIP3 H234083 10.912 9.593 3.913 -0.7732 -0.5564 -0.2098 25837TIP3 OH234084 0.119 2.317 5.197 0.4595 0.1915 0.3450 25837TIP3 H134085 0.191 2.259 5.220 -0.1023 -0.0845 1.4912 25837TIP3 H234086 0.089 2.286 5.111 1.2161 -0.1616 0.2050 25838TIP3 OH234087 8.160 2.780 2.988 0.1232 -0.4339 0.2525 25838TIP3 H134088 8.226 2.716 3.017 1.5089 1.2171 0.9342 25838TIP3 H234089 8.145 2.835 3.065 -0.6043 0.4214 -0.4732 25839TIP3 OH234090 11.532 4.104 2.649 -0.0565 0.3236 0.2698 25839TIP3 H134091 11.585 4.071 2.576 -0.8431 0.5330 -0.4139 25839TIP3 H234092 11.442 4.103 2.616 -0.4694 0.1549 1.3387 25840TIP3 OH234093 9.021 4.255 4.536 0.8236 0.9687 -0.0505 25840TIP3 H134094 9.047 4.163 4.524 0.2098 0.8664 -0.6822 25840TIP3 H234095 8.948 4.251 4.597 1.9117 1.2076 1.3043 25841TIP3 OH234096 1.542 0.489 2.680 0.2681 0.4282 -0.4661 25841TIP3 H134097 1.478 0.549 2.718 -0.2641 1.7699 -3.2668 25841TIP3 H234098 1.622 0.540 2.674 0.6301 -0.0995 -0.2467 25842TIP3 OH234099 4.607 9.710 3.682 0.1121 0.7557 0.1064 25842TIP3 H134100 4.645 9.725 3.595 -1.4495 0.0844 -0.7335 25842TIP3 H234101 4.635 9.786 3.733 0.3971 1.5898 -1.2187 25843TIP3 OH234102 2.528 3.818 2.860 -0.0930 0.2834 0.2732 25843TIP3 H134103 2.574 3.777 2.787 0.0389 2.5683 -1.0320 25843TIP3 H234104 2.436 3.795 2.847 0.1156 -0.5684 0.2828 25844TIP3 OH234105 1.968 4.099 9.436 0.4412 0.1888 0.1276 25844TIP3 H134106 2.030 4.034 9.403 2.2205 1.9101 -0.0854 25844TIP3 H234107 1.927 4.136 9.358 -1.5626 -1.4904 0.2868 25845TIP3 OH234108 9.468 1.888 0.105 -0.1307 0.0640 -0.0507 25845TIP3 H134109 9.414 1.895 0.026 -0.4335 0.2249 0.1697 25845TIP3 H234110 9.504 1.975 0.117 -0.7855 0.2708 0.4823 25846TIP3 OH234111 0.702 11.605 0.617 0.0922 0.4265 0.6124 25846TIP3 H134112 0.722 11.516 0.590 -1.1772 0.1161 0.6351 25846TIP3 H234113 0.701 11.655 0.536 -0.8316 0.0715 0.3869 25847TIP3 OH234114 2.359 2.855 0.351 -0.2774 -0.3818 -0.3192 25847TIP3 H134115 2.425 2.923 0.365 -0.3291 -0.2022 -0.8989 25847TIP3 H234116 2.332 2.867 0.260 -0.1837 -1.2720 -0.4731 25848TIP3 OH234117 11.267 10.913 11.671 0.2563 -0.1469 0.1407 25848TIP3 H134118 11.292 11.003 11.691 0.6059 -0.3185 0.4857 25848TIP3 H234119 11.307 10.895 11.585 1.4089 -0.4456 0.7197 25849TIP3 OH234120 5.624 8.440 12.690 -0.0589 0.0402 -0.1477 25849TIP3 H134121 5.568 8.427 12.614 -0.9195 1.0409 0.2762 25849TIP3 H234122 5.623 8.535 12.704 2.0290 0.1363 -0.3156 25850TIP3 OH234123 3.750 4.741 11.773 -0.2197 -0.1790 0.1254 25850TIP3 H134124 3.823 4.686 11.802 -0.5073 -0.4858 0.2789 25850TIP3 H234125 3.673 4.684 11.782 -0.2259 -0.5906 -2.0614 25851TIP3 OH234126 4.352 1.949 12.477 -0.5367 0.4992 -0.0593 25851TIP3 H134127 4.313 1.916 12.558 0.6851 -0.9474 -0.0089 25851TIP3 H234128 4.278 1.980 12.425 -1.6380 -1.1783 0.4400 25852TIP3 OH234129 1.016 0.799 10.368 -0.2824 -0.1378 0.3839 25852TIP3 H134130 0.981 0.881 10.332 -1.4830 0.3489 2.4470 25852TIP3 H234131 1.111 0.807 10.358 -0.4501 0.9041 -0.6360 25853TIP3 OH234132 11.591 3.809 12.532 0.1816 0.0121 -0.1476 25853TIP3 H134133 11.554 3.882 12.483 0.4152 -0.2523 -0.7331 25853TIP3 H234134 11.516 3.767 12.575 -0.1445 -0.2503 -0.9572 25854TIP3 OH234135 7.880 11.124 3.282 0.2453 -0.2336 -0.0343 25854TIP3 H134136 7.883 11.053 3.219 -0.3037 -0.1349 -0.1756 25854TIP3 H234137 7.965 11.168 3.274 0.6698 -0.9952 0.2050 25855TIP3 OH234138 3.771 6.454 2.496 -0.2950 0.0554 0.3858 25855TIP3 H134139 3.728 6.505 2.564 -0.1863 -1.1151 1.3686 25855TIP3 H234140 3.765 6.363 2.526 2.5692 -0.2231 0.4451 25856TIP3 OH234141 10.997 4.367 4.016 -0.0473 0.1166 0.0924 25856TIP3 H134142 10.972 4.291 3.963 -0.8283 0.8253 -0.5812 25856TIP3 H234143 11.092 4.359 4.026 -0.3495 -2.0720 1.8184 25857TIP3 OH234144 5.909 2.664 2.859 0.1118 -0.1067 0.2248 25857TIP3 H134145 5.867 2.605 2.922 -0.2134 -0.3902 -0.2493 25857TIP3 H234146 5.954 2.729 2.913 1.7654 -1.6370 0.8218 25858TIP3 OH234147 9.634 2.588 0.009 -0.2592 -0.9641 -0.1722 25858TIP3 H134148 9.657 2.674 -0.027 1.0252 -0.5117 1.5875 25858TIP3 H234149 9.552 2.603 0.056 -0.0257 -0.6781 0.1514 25859TIP3 OH234150 0.166 10.105 2.334 -0.4419 0.2670 -0.0542 25859TIP3 H134151 0.219 10.029 2.353 -0.2625 0.0940 -1.1847 25859TIP3 H234152 0.077 10.079 2.358 -0.0776 0.5181 1.7234 25860TIP3 OH234153 11.288 1.627 1.845 0.1236 0.5238 -0.4179 25860TIP3 H134154 11.238 1.554 1.808 -2.8677 1.5922 1.1948 25860TIP3 H234155 11.339 1.589 1.916 -0.7153 -0.1689 -0.1781 25861TIP3 OH234156 7.181 10.622 11.767 -0.0120 -0.6830 -0.3377 25861TIP3 H134157 7.138 10.544 11.801 0.0690 -0.2194 0.8910 25861TIP3 H234158 7.122 10.694 11.789 1.7638 0.1146 2.3624 25862TIP3 OH234159 0.787 4.999 3.484 0.2908 0.1126 0.2941 25862TIP3 H134160 0.710 4.996 3.542 -0.8953 -0.7671 -1.2514 25862TIP3 H234161 0.767 4.937 3.415 1.2772 1.7065 -1.5126 25863TIP3 OH234162 1.612 10.351 0.265 -0.5821 0.0141 0.5203 25863TIP3 H134163 1.576 10.310 0.344 0.2217 0.4201 1.1134 25863TIP3 H234164 1.686 10.403 0.297 -0.7697 0.8728 -0.3903 25864TIP3 OH234165 0.052 4.216 3.406 -0.3306 -0.0778 0.6010 25864TIP3 H134166 0.045 4.183 3.496 1.4912 -2.3358 0.0049 25864TIP3 H234167 0.123 4.280 3.409 -0.1339 -0.3002 0.7493 25865TIP3 OH234168 4.469 3.786 9.948 -0.6169 -0.0039 -0.4554 25865TIP3 H134169 4.379 3.769 9.921 -1.4121 2.3975 0.3494 25865TIP3 H234170 4.471 3.764 10.042 0.0605 -1.3299 -0.7510 25866TIP3 OH234171 6.496 6.710 2.824 -0.2451 -0.2071 -0.1362 25866TIP3 H134172 6.551 6.713 2.746 -1.3442 0.1467 -0.9163 25866TIP3 H234173 6.554 6.680 2.894 0.4355 -1.8404 -1.3587 25867TIP3 OH234174 11.551 10.698 0.803 -0.1202 -0.4091 -0.8441 25867TIP3 H134175 11.535 10.780 0.850 0.5426 -0.0079 -1.2970 25867TIP3 H234176 11.464 10.665 0.782 -0.4397 -0.8483 1.0704 25868TIP3 OH234177 11.373 4.625 9.028 -0.1194 -0.5514 0.1234 25868TIP3 H134178 11.351 4.532 9.037 -0.8164 -0.6454 -1.9109 25868TIP3 H234179 11.300 4.661 8.977 0.0949 1.1506 0.9596 25869TIP3 OH234180 7.467 0.948 1.098 0.5287 0.1188 0.2644 25869TIP3 H134181 7.475 1.043 1.098 0.2851 0.1468 1.0262 25869TIP3 H234182 7.409 0.928 1.172 1.6305 -0.7024 0.9477 25870TIP3 OH234183 4.730 2.671 9.522 -0.6188 -0.2357 -0.6815 25870TIP3 H134184 4.808 2.720 9.546 0.7910 -2.1457 -1.0782 25870TIP3 H234185 4.666 2.738 9.497 1.0409 1.3838 -0.8227 25871TIP3 OH234186 3.686 0.566 4.447 -0.3662 0.2667 -0.0152 25871TIP3 H134187 3.717 0.496 4.505 0.5680 0.3564 -0.3940 25871TIP3 H234188 3.590 0.562 4.454 -0.2755 0.4599 1.7426 25872TIP3 OH234189 1.931 10.717 1.430 -0.0860 -0.2748 0.1282 25872TIP3 H134190 1.977 10.711 1.347 -0.2003 0.1475 0.0305 25872TIP3 H234191 1.957 10.802 1.466 -2.0469 0.7533 -0.6963 25873TIP3 OH234192 0.046 8.649 11.014 0.5290 0.4894 0.0674 25873TIP3 H134193 0.059 8.669 10.922 0.5044 -2.6668 -0.7266 25873TIP3 H234194 0.111 8.581 11.033 0.2010 0.7122 2.2755 25874TIP3 OH234195 1.586 1.883 3.796 0.5144 -0.0202 -0.5697 25874TIP3 H134196 1.647 1.845 3.733 0.9345 1.5770 -1.1893 25874TIP3 H234197 1.636 1.890 3.877 1.5478 2.1250 -1.3104 25875TIP3 OH234198 4.254 3.825 10.208 0.5661 0.3791 0.4808 25875TIP3 H134199 4.265 3.908 10.161 -0.8858 0.7346 0.7093 25875TIP3 H234200 4.168 3.833 10.250 0.4312 -1.2278 0.5651 25876TIP3 OH234201 5.420 5.176 3.244 0.2615 0.3559 -0.3023 25876TIP3 H134202 5.397 5.245 3.182 -2.3543 -1.2005 -1.2221 25876TIP3 H234203 5.467 5.111 3.192 1.4992 0.7647 0.2618 25877TIP3 OH234204 7.239 10.119 13.004 0.5592 0.1965 -0.1549 25877TIP3 H134205 7.270 10.037 12.965 1.4791 -0.3702 1.6427 25877TIP3 H234206 7.150 10.099 13.035 0.4135 0.1811 -0.5823 25878TIP3 OH234207 8.540 1.175 9.674 0.5960 -0.0952 -0.3280 25878TIP3 H134208 8.583 1.102 9.718 -0.0825 -0.2419 0.1203 25878TIP3 H234209 8.494 1.134 9.600 0.3257 -0.1144 -0.1544 25879TIP3 OH234210 2.262 11.540 2.482 -0.0682 0.3398 0.6250 25879TIP3 H134211 2.167 11.549 2.481 -0.1328 -0.3044 -0.0799 25879TIP3 H234212 2.280 11.488 2.561 -0.3281 0.2278 0.6113 25880TIP3 OH234213 4.148 2.771 1.025 0.3247 0.5830 0.7796 25880TIP3 H134214 4.197 2.697 0.989 1.8387 1.3189 1.2341 25880TIP3 H234215 4.154 2.759 1.120 -0.0383 0.9181 0.8463 25881TIP3 OH234216 8.330 7.068 13.464 0.1582 -0.0574 -0.1296 25881TIP3 H134217 8.418 7.095 13.437 -0.3394 -0.3519 -2.2369 25881TIP3 H234218 8.272 7.136 13.429 -0.5022 -0.0814 0.8834 25882TIP3 OH234219 3.423 8.865 2.069 0.3485 0.2822 0.3363 25882TIP3 H134220 3.340 8.897 2.034 -0.4684 -2.0359 -0.0408 25882TIP3 H234221 3.476 8.944 2.082 -1.5352 1.7380 -0.3520 25883TIP3 OH234222 3.131 2.010 1.714 -0.5875 0.3336 0.3030 25883TIP3 H134223 3.161 1.962 1.637 -0.7944 1.4109 -0.4816 25883TIP3 H234224 3.203 2.002 1.776 0.3204 0.8185 -0.6358 25884TIP3 OH234225 5.142 10.345 0.989 -0.4894 0.2862 0.0826 25884TIP3 H134226 5.052 10.377 0.993 -0.2203 1.3151 -1.3837 25884TIP3 H234227 5.137 10.254 1.021 -2.1269 0.1518 -0.4763 25885TIP3 OH234228 2.947 8.616 2.370 -0.2448 -0.0448 0.1674 25885TIP3 H134229 2.971 8.611 2.277 -1.8759 -0.6638 -0.2594 25885TIP3 H234230 2.893 8.695 2.376 -1.1572 -0.6637 0.3168 25886TIP3 OH234231 11.017 5.650 13.018 -0.2290 -0.6512 -0.2223 25886TIP3 H134232 11.073 5.596 13.073 0.5606 0.2585 -0.1108 25886TIP3 H234233 10.975 5.588 12.958 0.0829 -1.4663 0.3779 25887TIP3 OH234234 8.276 3.309 12.009 0.2245 0.0019 0.0915 25887TIP3 H134235 8.318 3.395 12.001 0.8912 -0.2499 0.7224 25887TIP3 H234236 8.217 3.319 12.083 0.5573 -0.1708 0.3868 25888TIP3 OH234237 2.753 3.436 1.100 0.3797 -0.0988 0.4881 25888TIP3 H134238 2.744 3.366 1.036 -2.0860 -0.3337 1.0014 25888TIP3 H234239 2.778 3.392 1.181 3.2410 0.1719 -0.1477 25889TIP3 OH234240 0.015 1.250 9.373 -0.1511 0.0812 -0.4544 25889TIP3 H134241 0.011 1.155 9.371 1.3185 -0.0311 0.4930 25889TIP3 H234242 0.076 1.270 9.444 1.1126 1.6770 -1.9031 25890TIP3 OH234243 1.229 8.185 2.706 -0.1921 -0.1991 -0.2286 25890TIP3 H134244 1.303 8.125 2.700 -0.4418 -0.7001 1.2860 25890TIP3 H234245 1.256 8.250 2.772 -0.9799 -0.2235 0.1306 25891TIP3 OH234246 2.792 9.520 10.953 0.2849 -0.0151 -1.0465 25891TIP3 H134247 2.723 9.477 11.003 0.4096 0.3941 -0.5146 25891TIP3 H234248 2.755 9.530 10.865 -0.4116 0.3870 -0.7113 25892TIP3 OH234249 10.403 10.605 13.075 -0.1151 -0.1515 -0.3608 25892TIP3 H134250 10.308 10.594 13.075 -0.0438 -1.0117 0.9996 25892TIP3 H234251 10.424 10.633 13.164 0.7764 1.4704 -1.0585 25893TIP3 OH234252 3.815 2.023 2.978 0.8049 -0.0430 0.5925 25893TIP3 H134253 3.858 1.945 3.014 2.3347 0.9518 1.0568 25893TIP3 H234254 3.879 2.057 2.915 -0.7732 -0.3513 -1.2610 25894TIP3 OH234255 2.549 11.564 4.836 0.0030 0.0807 0.9623 25894TIP3 H134256 2.499 11.482 4.832 -0.0715 0.1278 0.9331 25894TIP3 H234257 2.518 11.607 4.915 -0.8363 0.6502 0.3380 25895TIP3 OH234258 4.141 7.612 11.919 -0.4468 -0.0224 0.2553 25895TIP3 H134259 4.227 7.651 11.903 -0.2740 0.2983 1.8788 25895TIP3 H234260 4.159 7.521 11.941 -0.3710 0.3982 2.0503 25896TIP3 OH234261 0.145 4.302 2.542 0.0200 0.5632 0.0434 25896TIP3 H134262 0.062 4.324 2.585 -0.4151 -0.0463 -0.4437 25896TIP3 H234263 0.121 4.289 2.450 0.3093 -1.3635 0.1976 25897TIP3 OH234264 4.642 0.806 1.379 0.0624 -0.0410 -0.6814 25897TIP3 H134265 4.613 0.842 1.463 -0.3449 -1.2358 -0.2911 25897TIP3 H234266 4.579 0.737 1.360 0.3053 0.0369 -1.8547 25898TIP3 OH234267 10.026 4.724 3.485 0.8103 0.6175 0.2642 25898TIP3 H134268 10.067 4.674 3.556 -0.1603 0.0838 0.4595 25898TIP3 H234269 10.032 4.815 3.513 -0.6040 0.3355 1.5987 25899TIP3 OH234270 8.496 10.028 1.079 -0.2287 -0.0490 0.5459 25899TIP3 H134271 8.512 10.107 1.027 -0.7430 -0.5987 -0.4827 25899TIP3 H234272 8.454 10.060 1.159 -1.1660 0.6729 -0.2042 25900TIP3 OH234273 10.369 3.078 2.337 -0.4452 0.2312 0.5822 25900TIP3 H134274 10.410 3.059 2.421 -2.3150 -2.1961 1.0613 25900TIP3 H234275 10.432 3.051 2.271 -0.3234 -1.2206 1.2695 25901TIP3 OH234276 6.045 0.200 9.277 0.3234 -0.2191 -0.0968 25901TIP3 H134277 6.007 0.280 9.313 -0.4561 -0.5172 -0.2378 25901TIP3 H234278 6.007 0.192 9.190 1.8480 0.2498 -0.8477 25902TIP3 OH234279 6.091 7.839 13.333 -0.4644 0.4143 0.0095 25902TIP3 H134280 6.005 7.826 13.374 -0.6958 0.2325 -0.5311 25902TIP3 H234281 6.072 7.871 13.245 0.0219 0.2848 -0.1476 25903TIP3 OH234282 3.649 9.063 11.511 -0.2193 0.2283 0.0036 25903TIP3 H134283 3.596 9.031 11.438 0.3107 0.1989 -0.3741 25903TIP3 H234284 3.667 9.154 11.490 1.8788 -0.3768 -1.0986 25904TIP3 OH234285 9.762 0.400 12.678 0.1667 0.1696 -0.2138 25904TIP3 H134286 9.765 0.311 12.643 -1.1671 0.1422 -0.3312 25904TIP3 H234287 9.800 0.393 12.765 -1.5083 -0.9137 0.4916 25905TIP3 OH234288 3.714 2.563 12.299 -0.1512 -0.1994 -0.1075 25905TIP3 H134289 3.754 2.647 12.275 0.0198 -0.9845 -3.0087 25905TIP3 H234290 3.757 2.539 12.381 3.6986 0.1687 -1.7849 25906TIP3 OH234291 9.768 8.395 11.371 0.1809 0.4381 -0.2975 25906TIP3 H134292 9.770 8.330 11.441 0.7529 0.7248 -0.0376 25906TIP3 H234293 9.677 8.396 11.342 0.2051 -0.6348 -0.4546 25907TIP3 OH234294 5.491 8.786 3.752 0.4272 -0.1108 -0.2156 25907TIP3 H134295 5.535 8.724 3.695 1.1450 -0.2168 0.4411 25907TIP3 H234296 5.466 8.735 3.829 2.0739 0.6351 0.8651 25908TIP3 OH234297 4.296 10.022 11.262 0.5445 0.0631 0.1250 25908TIP3 H134298 4.252 9.937 11.257 -0.6444 0.6570 0.1105 25908TIP3 H234299 4.281 10.062 11.176 2.2857 -0.2601 -0.3591 25909TIP3 OH234300 5.325 10.238 1.620 -0.3963 0.0502 -0.8555 25909TIP3 H134301 5.372 10.175 1.565 -0.4393 -1.0223 0.2946 25909TIP3 H234302 5.356 10.324 1.591 0.8329 -0.5620 -1.4080 25910TIP3 OH234303 3.468 10.404 3.601 0.7538 0.3571 -0.1530 25910TIP3 H134304 3.399 10.353 3.642 0.4820 1.0470 0.2684 25910TIP3 H234305 3.423 10.480 3.563 1.2982 0.9085 0.2898 25911TIP3 OH234306 10.621 7.324 4.296 0.2662 0.1620 -0.1284 25911TIP3 H134307 10.568 7.267 4.351 -1.6777 2.3344 0.3529 25911TIP3 H234308 10.573 7.330 4.214 1.9377 -1.1284 -1.2828 25912TIP3 OH234309 10.945 5.572 1.038 0.2507 -0.3358 0.1859 25912TIP3 H134310 10.892 5.574 0.958 0.6868 -0.3117 -0.1081 25912TIP3 H234311 10.887 5.532 1.104 -0.3827 0.3604 0.0694 25913TIP3 OH234312 3.463 0.562 2.334 0.1300 -0.3545 0.1826 25913TIP3 H134313 3.448 0.523 2.420 0.6727 0.9723 0.9117 25913TIP3 H234314 3.414 0.644 2.336 2.3367 1.0354 0.2972 25914TIP3 OH234315 11.047 11.130 0.703 -0.3014 -0.3701 -0.1983 25914TIP3 H134316 11.061 11.221 0.727 -1.0941 0.0611 -1.3201 25914TIP3 H234317 11.105 11.116 0.628 -2.3372 0.1096 -1.9431 25915TIP3 OH234318 8.314 0.219 3.293 -0.1128 0.0356 0.4421 25915TIP3 H134319 8.281 0.182 3.211 -0.3582 0.5337 0.3058 25915TIP3 H234320 8.364 0.149 3.334 2.0974 0.5136 -1.3044 25916TIP3 OH234321 8.069 4.004 3.570 -0.3412 -0.3589 -0.4859 25916TIP3 H134322 8.079 3.974 3.480 -0.1940 -0.2956 -0.4916 25916TIP3 H234323 7.982 4.045 3.573 0.3123 1.1590 -1.0443 25917TIP3 OH234324 2.383 2.968 4.452 0.0477 -0.3782 -0.3480 25917TIP3 H134325 2.372 2.889 4.506 0.0983 -0.2460 -0.1459 25917TIP3 H234326 2.299 3.013 4.459 0.8136 0.8694 1.5681 25918TIP3 OH234327 4.622 2.931 1.630 0.3881 0.1610 -0.2478 25918TIP3 H134328 4.619 2.971 1.543 -0.1117 -0.2134 -0.4028 25918TIP3 H234329 4.676 2.853 1.619 -0.7212 -0.5950 -0.5233 25919TIP3 OH234330 9.142 4.815 1.195 0.1442 -0.3855 0.4925 25919TIP3 H134331 9.074 4.780 1.137 -0.2021 1.0374 -0.0165 25919TIP3 H234332 9.163 4.901 1.157 1.4081 -0.3164 1.3048 25920TIP3 OH234333 6.106 5.160 0.411 0.1618 -0.7378 0.1729 25920TIP3 H134334 6.105 5.247 0.451 0.3240 -1.1259 1.0678 25920TIP3 H234335 6.199 5.137 0.406 0.1289 -0.7949 -0.2175 25921TIP3 OH234336 5.004 2.122 4.132 -0.2663 -0.0141 -0.5248 25921TIP3 H134337 4.968 2.210 4.132 -1.1399 -0.3555 -1.1498 25921TIP3 H234338 4.998 2.093 4.040 -1.3251 -1.2337 -0.1038 25922TIP3 OH234339 11.398 3.976 10.585 -0.4084 0.5371 0.0737 25922TIP3 H134340 11.458 4.050 10.572 -0.8273 0.9880 0.6643 25922TIP3 H234341 11.331 3.988 10.518 -0.3576 0.5655 0.0271 25923TIP3 OH234342 4.811 5.004 3.944 -0.2120 -0.0721 0.1644 25923TIP3 H134343 4.782 4.913 3.957 2.4501 -0.8674 1.3968 25923TIP3 H234344 4.872 4.999 3.870 -1.0484 0.9991 -0.6251 25924TIP3 OH234345 3.322 4.147 13.323 0.2427 0.1295 0.0295 25924TIP3 H134346 3.304 4.165 13.231 -0.9242 2.4664 0.6362 25924TIP3 H234347 3.249 4.094 13.353 0.6559 -0.6864 -0.3802 25925TIP3 OH234348 10.093 3.976 0.955 0.7810 -0.0626 -0.2347 25925TIP3 H134349 10.123 4.067 0.964 1.4773 -0.4267 1.5406 25925TIP3 H234350 10.116 3.935 1.038 -0.0625 -1.7278 -0.7810 25926TIP3 OH234351 5.111 10.368 11.319 0.1558 0.0477 -0.4400 25926TIP3 H134352 5.097 10.288 11.370 1.5684 -1.3968 -2.1771 25926TIP3 H234353 5.074 10.350 11.233 -2.4675 2.5545 0.0155 25927TIP3 OH234354 0.920 2.773 1.710 -0.6701 -0.8093 0.1973 25927TIP3 H134355 0.862 2.785 1.635 -1.3009 -0.5550 0.7226 25927TIP3 H234356 0.993 2.721 1.675 0.4154 1.5309 -1.2707 25928TIP3 OH234357 7.981 7.512 10.995 -0.3733 0.3496 0.9504 25928TIP3 H134358 7.897 7.469 10.978 0.4571 -1.1522 0.4992 25928TIP3 H234359 8.021 7.520 10.908 0.4107 0.0895 1.2872 25929TIP3 OH234360 4.919 9.284 11.136 0.1400 -0.4099 -0.2659 25929TIP3 H134361 4.915 9.211 11.074 0.4990 0.3092 -1.1713 25929TIP3 H234362 4.999 9.270 11.185 0.3707 -0.4681 -0.6521 25930TIP3 OH234363 2.832 4.607 0.709 -0.6923 0.1436 -0.3035 25930TIP3 H134364 2.881 4.688 0.693 2.4854 -1.0611 2.2358 25930TIP3 H234365 2.898 4.538 0.706 -2.6447 -1.9218 1.1054 25931TIP3 OH234366 4.057 4.250 10.837 -0.9279 -0.1279 0.0902 25931TIP3 H134367 4.053 4.273 10.930 -0.1964 0.4111 -0.0074 25931TIP3 H234368 3.967 4.223 10.815 -0.7310 -2.1565 1.4310 25932TIP3 OH234369 10.974 4.746 2.095 -0.3406 -0.3891 -0.1993 25932TIP3 H134370 11.049 4.773 2.149 0.3977 0.2305 -1.4812 25932TIP3 H234371 10.898 4.781 2.142 0.3630 1.1483 -0.1260 25933TIP3 OH234372 9.297 7.157 10.480 0.1363 -0.3176 0.5388 25933TIP3 H134373 9.360 7.111 10.424 0.6468 -0.1476 0.9644 25933TIP3 H234374 9.242 7.206 10.419 0.3163 -0.5924 0.1484 25934TIP3 OH234375 3.323 8.223 3.900 1.0620 -0.0065 -0.4629 25934TIP3 H134376 3.385 8.200 3.831 1.8638 1.9707 -0.4832 25934TIP3 H234377 3.282 8.140 3.925 3.6978 -1.4059 -0.4586 25935TIP3 OH234378 4.466 6.953 9.761 0.1983 0.0559 0.0624 25935TIP3 H134379 4.386 6.963 9.709 0.7392 0.7789 -0.6576 25935TIP3 H234380 4.452 6.872 9.810 -0.8982 0.0750 -0.1799 25936TIP3 OH234381 11.231 1.931 4.851 -0.3003 0.2122 -0.2711 25936TIP3 H134382 11.167 1.961 4.916 0.7182 1.2351 0.3097 25936TIP3 H234383 11.313 1.925 4.900 0.3635 0.4148 -1.3298 25937TIP3 OH234384 2.826 4.766 -0.005 0.9222 0.0174 -0.0693 25937TIP3 H134385 2.865 4.695 0.045 -0.5884 -2.0766 -1.7058 25937TIP3 H234386 2.733 4.747 -0.007 0.4874 1.9506 -0.7519 25938TIP3 OH234387 2.808 11.372 11.016 -0.4869 0.1340 -0.1936 25938TIP3 H134388 2.823 11.284 11.052 -0.6654 -0.0436 -0.5456 25938TIP3 H234389 2.888 11.392 10.969 0.3276 0.9609 1.4583 25939TIP3 OH234390 8.282 1.851 4.552 0.3615 0.2018 0.4843 25939TIP3 H134391 8.359 1.896 4.519 0.6057 0.2547 1.1331 25939TIP3 H234392 8.297 1.759 4.530 0.4772 0.2486 0.3657 25940TIP3 OH234393 0.551 6.866 3.148 -0.2328 -0.1943 -0.1229 25940TIP3 H134394 0.633 6.825 3.122 -0.1323 -0.3563 0.4188 25940TIP3 H234395 0.517 6.809 3.218 -2.6780 -2.2806 -2.7517 25941TIP3 OH234396 1.386 11.171 4.911 0.2657 -0.4284 0.0574 25941TIP3 H134397 1.393 11.257 4.868 1.0968 0.2328 1.4559 25941TIP3 H234398 1.330 11.187 4.986 0.6101 -1.0541 0.4526 25942TIP3 OH234399 5.051 9.495 9.424 0.1631 -0.3698 0.2040 25942TIP3 H134400 5.098 9.552 9.363 0.3901 -0.8293 -0.0543 25942TIP3 H234401 4.961 9.527 9.422 -0.0027 -0.8554 -0.9661 25943TIP3 OH234402 11.096 3.535 4.165 -0.2087 0.3184 0.3854 25943TIP3 H134403 11.174 3.480 4.161 1.1414 2.1611 -0.0852 25943TIP3 H234404 11.029 3.478 4.203 1.0709 -1.6277 -0.0963 25944TIP3 OH234405 5.704 7.050 2.196 -0.0473 0.0023 -0.2215 25944TIP3 H134406 5.754 7.130 2.186 0.0707 0.1583 1.4272 25944TIP3 H234407 5.678 7.048 2.288 1.6642 -2.8511 0.3225 25945TIP3 OH234408 1.585 11.270 1.832 -1.0357 0.0325 -0.4415 25945TIP3 H134409 1.643 11.198 1.858 0.1874 0.4008 -1.9717 25945TIP3 H234410 1.565 11.252 1.740 -3.2184 0.0405 -0.0124 25946TIP3 OH234411 9.946 7.599 11.813 0.4521 0.0879 -0.0997 25946TIP3 H134412 9.908 7.512 11.800 -0.4123 0.3931 0.3346 25946TIP3 H234413 9.873 7.654 11.842 0.7943 1.1920 -1.2421 25947TIP3 OH234414 1.136 7.193 8.776 -0.1211 0.2294 -0.0540 25947TIP3 H134415 1.144 7.282 8.741 1.7162 0.8762 1.8414 25947TIP3 H234416 1.222 7.154 8.762 -0.7126 -1.0418 -0.2539 25948TIP3 OH234417 3.683 9.308 11.427 0.4880 0.2005 -0.4304 25948TIP3 H134418 3.759 9.343 11.473 0.4714 -1.3471 0.8825 25948TIP3 H234419 3.609 9.332 11.483 0.1932 0.3846 -0.9011 25949TIP3 OH234420 6.414 6.827 0.296 0.5809 0.2815 0.1808 25949TIP3 H134421 6.399 6.911 0.253 -0.9701 0.0803 0.2923 25949TIP3 H234422 6.375 6.837 0.383 0.4081 -0.5303 0.2078 25950TIP3 OH234423 4.705 4.287 2.630 -0.2313 -0.0534 0.7140 25950TIP3 H134424 4.777 4.323 2.682 -0.7302 1.8205 0.1722 25950TIP3 H234425 4.670 4.362 2.582 -0.6819 -1.4560 -1.2711 25951TIP3 OH234426 11.394 0.876 12.649 0.1945 0.1646 0.7010 25951TIP3 H134427 11.434 0.954 12.687 0.8214 0.1785 0.0439 25951TIP3 H234428 11.345 0.836 12.721 0.3703 0.8336 1.1989 25952TIP3 OH234429 3.375 0.594 4.225 -0.0901 -0.4346 0.3887 25952TIP3 H134430 3.288 0.566 4.252 -0.3571 -1.2148 -1.1443 25952TIP3 H234431 3.432 0.519 4.246 0.3556 0.2858 1.9125 25953TIP3 OH234432 7.468 2.135 9.849 0.0804 -0.0974 0.0230 25953TIP3 H134433 7.561 2.119 9.835 -0.4472 -1.8222 -2.0235 25953TIP3 H234434 7.443 2.196 9.780 -0.0726 1.5520 1.4635 25954TIP3 OH234435 1.692 10.932 1.552 -0.2294 -0.2030 -0.1372 25954TIP3 H134436 1.680 10.851 1.601 -2.5565 -0.5759 -1.2059 25954TIP3 H234437 1.769 10.916 1.497 -0.4240 -1.5414 -0.0414 25955TIP3 OH234438 2.849 9.404 13.558 0.0125 0.3709 0.2346 25955TIP3 H134439 2.934 9.368 13.581 -0.7363 -1.6683 0.0757 25955TIP3 H234440 2.820 9.351 13.483 -0.9113 1.7680 -0.4515 25956TIP3 OH234441 5.318 8.473 1.471 -0.0875 -0.4792 -0.6273 25956TIP3 H134442 5.351 8.440 1.555 -3.2685 -1.5087 0.3737 25956TIP3 H234443 5.375 8.434 1.405 0.5381 -2.3341 0.9358 25957TIP3 OH234444 6.268 4.578 0.613 -0.3046 -0.3397 -0.0297 25957TIP3 H134445 6.238 4.487 0.619 -1.6261 -0.0493 -1.5326 25957TIP3 H234446 6.199 4.629 0.655 0.2994 0.0101 0.5563 25958TIP3 OH234447 2.668 1.710 3.733 0.4146 0.7292 -0.2017 25958TIP3 H134448 2.700 1.728 3.644 1.1368 1.7501 0.2561 25958TIP3 H234449 2.612 1.633 3.722 2.0209 -0.3818 -1.2502 25959TIP3 OH234450 2.126 5.011 1.675 1.4039 -0.3456 0.4898 25959TIP3 H134451 2.042 5.058 1.681 1.1805 -0.5629 -0.7258 25959TIP3 H234452 2.188 5.077 1.645 1.1172 -0.7427 -1.0915 25960TIP3 OH234453 2.627 3.749 11.741 0.1342 0.2489 -0.2224 25960TIP3 H134454 2.689 3.755 11.668 0.1584 -0.4040 -0.2542 25960TIP3 H234455 2.675 3.704 11.811 -0.1757 0.0911 -0.1077 25961TIP3 OH234456 3.560 4.675 4.532 0.1428 0.1617 -0.1016 25961TIP3 H134457 3.513 4.757 4.519 1.5593 0.8028 -1.4236 25961TIP3 H234458 3.563 4.664 4.627 -2.4578 0.1720 0.0505 25962TIP3 OH234459 9.191 0.574 9.731 -0.0831 -0.5678 0.1078 25962TIP3 H134460 9.215 0.617 9.813 -1.4527 -1.3468 0.9576 25962TIP3 H234461 9.095 0.570 9.734 -0.1427 -0.7860 -1.4447 25963TIP3 OH234462 4.040 5.248 9.899 -0.8762 0.3161 0.1667 25963TIP3 H134463 4.123 5.199 9.905 -0.7671 0.5402 0.5128 25963TIP3 H234464 4.066 5.336 9.875 -1.0111 0.4025 0.3374 25964TIP3 OH234465 10.789 4.884 11.179 -0.0509 0.2184 -0.5749 25964TIP3 H134466 10.701 4.906 11.150 -0.1252 -0.9296 -1.2750 25964TIP3 H234467 10.835 4.968 11.181 -1.0792 0.7961 -0.4444 25965TIP3 OH234468 4.848 2.450 2.550 0.4832 -0.7726 -0.5700 25965TIP3 H134469 4.873 2.365 2.586 0.9916 -0.9233 -1.2585 25965TIP3 H234470 4.925 2.478 2.500 -0.6529 -1.1898 -2.6743 25966TIP3 OH234471 7.406 10.390 2.595 -0.0982 0.6915 -0.0390 25966TIP3 H134472 7.419 10.345 2.678 0.9417 -0.4206 -0.7726 25966TIP3 H234473 7.482 10.367 2.542 -0.9557 0.9871 -1.4782 25967TIP3 OH234474 6.368 2.268 4.349 0.3775 0.6246 -0.4479 25967TIP3 H134475 6.273 2.276 4.339 0.4126 -0.8370 -2.5639 25967TIP3 H234476 6.380 2.186 4.396 0.6101 1.5445 1.1832 25968TIP3 OH234477 8.499 5.080 10.490 0.1185 0.1642 0.0174 25968TIP3 H134478 8.548 5.162 10.486 0.5085 0.1181 2.4713 25968TIP3 H234479 8.420 5.097 10.438 1.9178 0.7593 -2.7006 25969TIP3 OH234480 3.638 3.778 3.549 0.3634 0.2926 -0.2713 25969TIP3 H134481 3.651 3.731 3.467 2.4240 1.0928 -0.4705 25969TIP3 H234482 3.726 3.786 3.586 -0.3303 1.2403 1.2908 25970TIP3 OH234483 6.148 10.439 2.043 0.8381 -0.3060 -0.4311 25970TIP3 H134484 6.178 10.455 2.133 -0.2022 1.3454 -0.3262 25970TIP3 H234485 6.163 10.522 1.998 0.2946 -0.7574 -1.4725 25971TIP3 OH234486 8.208 9.216 12.436 0.4049 0.1199 0.4054 25971TIP3 H134487 8.156 9.155 12.384 1.9424 -1.0251 0.1228 25971TIP3 H234488 8.147 9.250 12.501 -1.3663 0.9299 -1.5631 25972TIP3 OH234489 8.628 6.452 0.906 0.0582 0.1194 0.5591 25972TIP3 H134490 8.629 6.471 0.813 1.1588 -0.8659 0.3561 25972TIP3 H234491 8.676 6.526 0.946 -1.1315 0.9756 0.4657 25973TIP3 OH234492 9.037 11.386 4.489 -0.2469 0.1885 0.1390 25973TIP3 H134493 9.022 11.480 4.487 1.8830 0.5710 0.0463 25973TIP3 H234494 9.132 11.377 4.500 -0.4517 -1.9469 0.5867 25974TIP3 OH234495 8.517 7.645 11.900 0.0522 0.2121 -0.6304 25974TIP3 H134496 8.422 7.640 11.910 -0.0110 1.2448 -0.5977 25974TIP3 H234497 8.535 7.598 11.818 -0.4862 0.0313 -0.6486 25975TIP3 OH234498 5.307 3.093 0.664 -0.5744 0.3948 -0.1300 25975TIP3 H134499 5.338 3.170 0.712 1.3326 0.2950 -1.1331 25975TIP3 H234500 5.385 3.041 0.648 -1.3854 -0.3624 -1.9368 25976TIP3 OH234501 4.990 1.744 1.925 -0.5514 -0.1386 0.1907 25976TIP3 H134502 5.064 1.693 1.956 0.7667 0.8285 -1.2259 25976TIP3 H234503 4.928 1.744 1.998 1.3137 -0.0438 1.8527 25977TIP3 OH234504 1.394 10.900 4.898 -0.7410 -0.2316 -0.1502 25977TIP3 H134505 1.376 10.858 4.814 -0.9121 1.4186 -0.9883 25977TIP3 H234506 1.399 10.994 4.877 -0.9973 0.2395 1.7152 25978TIP3 OH234507 8.674 8.364 0.180 -0.0540 0.0751 0.2025 25978TIP3 H134508 8.586 8.401 0.174 0.0440 0.4031 0.7931 25978TIP3 H234509 8.679 8.304 0.105 -0.1930 1.3005 -0.8290 25979TIP3 OH234510 9.305 5.129 1.614 0.3448 0.0273 -0.0224 25979TIP3 H134511 9.344 5.197 1.560 -1.0868 0.0132 -1.1371 25979TIP3 H234512 9.230 5.097 1.563 1.6016 -3.1945 -0.1026 25980TIP3 OH234513 3.885 5.276 1.389 0.6748 0.1734 0.0854 25980TIP3 H134514 3.917 5.231 1.311 1.9347 1.5425 -0.2260 25980TIP3 H234515 3.898 5.213 1.460 -0.2391 -0.9845 -0.7367 25981TIP3 OH234516 1.841 4.522 10.235 -0.1948 -0.8579 0.1324 25981TIP3 H134517 1.842 4.432 10.201 0.7484 -1.1920 0.9752 25981TIP3 H234518 1.776 4.520 10.305 -0.7331 -0.6692 -0.3508 25982TIP3 OH234519 9.444 4.148 10.896 0.0694 0.6638 -0.1250 25982TIP3 H134520 9.478 4.063 10.921 -1.8939 0.1762 1.1127 25982TIP3 H234521 9.387 4.130 10.821 0.5060 1.0895 -0.5735 25983TIP3 OH234522 1.359 3.976 3.921 -0.3695 -0.4382 0.0853 25983TIP3 H134523 1.364 4.071 3.922 -0.0646 -0.4192 -1.2883 25983TIP3 H234524 1.269 3.956 3.896 -0.6740 -0.5432 1.1896 25984TIP3 OH234525 5.842 10.627 11.460 0.4205 -0.0353 0.1952 25984TIP3 H134526 5.859 10.721 11.457 -0.6734 0.1502 -1.1746 25984TIP3 H234527 5.928 10.587 11.478 0.8428 1.2157 1.0723 25985TIP3 OH234528 4.301 3.838 11.560 -0.2052 -0.2821 0.0025 25985TIP3 H134529 4.272 3.917 11.606 0.3733 -0.1351 0.1211 25985TIP3 H234530 4.313 3.866 11.469 1.6477 0.2141 0.3587 25986TIP3 OH234531 4.505 4.434 1.630 -0.4118 0.0903 -0.0479 25986TIP3 H134532 4.511 4.527 1.653 -0.7005 0.5243 -1.6170 25986TIP3 H234533 4.424 4.405 1.670 -1.5840 1.1617 -1.5350 25987TIP3 OH234534 4.732 8.144 12.699 -0.4779 -0.1201 -0.0122 25987TIP3 H134535 4.646 8.101 12.698 0.2425 -1.6006 -0.4640 25987TIP3 H234536 4.756 8.152 12.607 -0.6638 1.4487 0.0517 25988TIP3 OH234537 9.281 11.250 11.856 -0.2486 0.4710 -0.4751 25988TIP3 H134538 9.252 11.276 11.769 1.3275 2.0139 -0.6024 25988TIP3 H234539 9.201 11.241 11.907 -1.3101 -1.6529 -2.3339 25989TIP3 OH234540 0.679 0.801 11.112 -0.0249 -0.0066 -0.0357 25989TIP3 H134541 0.603 0.814 11.055 -1.0492 -0.0838 1.2567 25989TIP3 H234542 0.748 0.772 11.053 -1.1997 -0.6284 -1.1643 25990TIP3 OH234543 4.429 10.248 3.572 -0.3832 0.5494 -0.3357 25990TIP3 H134544 4.456 10.157 3.581 -1.5619 0.2710 0.7494 25990TIP3 H234545 4.466 10.277 3.489 -1.5291 -1.5032 -1.6432 25991TIP3 OH234546 4.277 11.069 3.986 -0.2962 -0.4122 0.3845 25991TIP3 H134547 4.345 11.018 4.031 -0.7548 0.9403 2.7869 25991TIP3 H234548 4.237 11.008 3.924 1.3172 -1.9805 0.8157 25992TIP3 OH234549 3.587 9.835 2.049 -0.2322 -0.2112 -0.4705 25992TIP3 H134550 3.560 9.756 2.094 -3.2146 1.2292 0.5601 25992TIP3 H234551 3.623 9.891 2.118 0.3479 -0.0508 -0.8970 25993TIP3 OH234552 1.546 0.280 2.493 -0.6192 0.5212 -0.0294 25993TIP3 H134553 1.561 0.341 2.565 -0.9233 -1.0385 1.4228 25993TIP3 H234554 1.457 0.247 2.508 0.0400 -1.3387 0.0953 25994TIP3 OH234555 8.161 9.904 2.551 0.8714 0.0197 0.9715 25994TIP3 H134556 8.083 9.960 2.551 0.7799 -0.0624 -0.4958 25994TIP3 H234557 8.127 9.817 2.575 0.1143 -0.4409 -1.4683 25995TIP3 OH234558 0.724 2.739 12.248 0.0635 0.9006 -0.1672 25995TIP3 H134559 0.639 2.738 12.202 1.0597 -1.2660 -2.1734 25995TIP3 H234560 0.727 2.656 12.295 1.4116 0.5255 -0.8608 25996TIP3 OH234561 4.643 4.499 4.006 0.2663 0.0906 -0.9019 25996TIP3 H134562 4.714 4.441 3.977 -0.2245 -0.9585 -0.0863 25996TIP3 H234563 4.564 4.457 3.972 -0.2244 -0.5685 0.9423 25997TIP3 OH234564 0.372 0.099 13.294 -0.3084 0.5417 0.2950 25997TIP3 H134565 0.279 0.075 13.294 0.1264 -1.3143 -0.4215 25997TIP3 H234566 0.398 0.094 13.386 -0.4872 -0.8838 0.2921 25998TIP3 OH234567 2.879 7.536 2.915 -0.7631 -0.3137 -0.4467 25998TIP3 H134568 2.892 7.458 2.860 -0.9878 -0.5773 -0.1331 25998TIP3 H234569 2.869 7.501 3.004 0.7447 0.1793 -0.0497 25999TIP3 OH234570 7.924 0.377 1.559 -0.1426 0.4017 -0.0989 25999TIP3 H134571 7.957 0.329 1.635 -0.3867 0.2256 -0.1057 25999TIP3 H234572 7.928 0.469 1.586 -0.4502 0.3256 0.2181 26000TIP3 OH234573 4.185 7.500 2.139 -0.2332 0.4905 -0.0398 26000TIP3 H134574 4.234 7.451 2.204 0.5899 3.6404 1.9609 26000TIP3 H234575 4.145 7.572 2.188 -2.6221 1.0209 -2.4662 26001TIP3 OH234576 7.544 4.909 4.002 -0.4312 1.3772 -0.1729 26001TIP3 H134577 7.554 4.825 3.958 0.3664 0.1992 2.0572 26001TIP3 H234578 7.633 4.945 4.005 -0.8012 2.4571 -1.3159 26002TIP3 OH234579 3.672 4.709 2.053 0.1877 -0.3984 -0.6870 26002TIP3 H134580 3.577 4.703 2.060 0.1999 0.8180 3.0300 26002TIP3 H234581 3.689 4.798 2.022 -0.0651 1.1652 3.1092 26003TIP3 OH234582 11.116 2.054 2.697 0.4932 -0.1266 -0.0017 26003TIP3 H134583 11.109 2.141 2.659 -0.6380 -0.4269 -0.5232 26003TIP3 H234584 11.188 2.061 2.760 1.2507 0.8453 -0.9303 26004TIP3 OH234585 2.087 10.936 3.000 0.2419 -0.1192 -0.2501 26004TIP3 H134586 2.019 10.877 2.967 1.9002 -1.6472 -1.0509 26004TIP3 H234587 2.167 10.909 2.956 0.9969 3.2405 -1.2803 26005TIP3 OH234588 5.252 6.331 2.634 -0.3322 0.6132 -0.4149 26005TIP3 H134589 5.208 6.412 2.660 -0.9346 0.4214 -0.8400 26005TIP3 H234590 5.335 6.333 2.682 -1.6193 -0.0062 2.0238 26006TIP3 OH234591 3.622 2.036 0.661 0.1755 -0.1142 0.2023 26006TIP3 H134592 3.684 1.968 0.636 2.2090 1.4766 0.5539 26006TIP3 H234593 3.579 2.061 0.579 -1.1343 -2.2353 0.1865 26007TIP3 OH234594 1.639 6.530 8.967 0.0579 -0.3791 0.1678 26007TIP3 H134595 1.639 6.437 8.988 0.6439 -1.0194 -2.3076 26007TIP3 H234596 1.732 6.555 8.967 0.0898 -0.3867 -1.2614 26008TIP3 OH234597 8.738 7.692 3.732 0.3692 0.1774 -0.1766 26008TIP3 H134598 8.667 7.653 3.681 -1.0875 1.5274 0.7427 26008TIP3 H234599 8.702 7.702 3.820 0.9505 2.6764 -0.1308 26009TIP3 OH234600 10.103 2.352 2.283 -0.2357 -0.1855 0.1632 26009TIP3 H134601 10.093 2.263 2.316 -2.5232 0.1799 0.6349 26009TIP3 H234602 10.185 2.350 2.234 -0.5767 -2.7516 -0.4702 26010TIP3 OH234603 1.590 2.461 1.255 -0.3819 0.2145 0.1987 26010TIP3 H134604 1.551 2.374 1.256 -0.9081 0.4483 0.4030 26010TIP3 H234605 1.666 2.454 1.312 -0.7699 0.0465 0.6991 26011TIP3 OH234606 10.464 11.156 11.189 0.7262 -0.2576 -0.9838 26011TIP3 H134607 10.528 11.182 11.255 -0.0093 -1.8582 0.4412 26011TIP3 H234608 10.399 11.226 11.189 -0.6512 -1.3874 1.9737 26012TIP3 OH234609 1.340 7.656 4.199 -0.2252 -1.2671 -0.5316 26012TIP3 H134610 1.262 7.664 4.254 -0.0813 -1.1346 -0.3442 26012TIP3 H234611 1.386 7.581 4.236 -0.6185 -1.7930 -1.0892 26013TIP3 OH234612 5.701 0.286 2.952 0.5482 -0.2484 -0.1507 26013TIP3 H134613 5.664 0.346 2.887 2.6869 1.3281 0.0137 26013TIP3 H234614 5.768 0.337 2.998 -0.9005 -1.2135 3.4404 26014TIP3 OH234615 2.368 4.541 3.082 0.1868 -0.3085 0.4884 26014TIP3 H134616 2.455 4.553 3.119 0.0588 0.0042 0.6932 26014TIP3 H234617 2.340 4.455 3.113 0.2747 -0.2509 0.7272 26015TIP3 OH234618 4.829 0.880 3.499 -0.8905 0.2008 -0.6576 26015TIP3 H134619 4.897 0.937 3.534 -0.8701 0.3524 -0.9419 26015TIP3 H234620 4.847 0.877 3.405 -0.6437 -0.5962 -0.5970 26016TIP3 OH234621 1.104 4.631 3.027 -0.5568 -0.2921 0.2216 26016TIP3 H134622 1.044 4.689 3.074 -2.1904 -0.2980 -1.7355 26016TIP3 H234623 1.178 4.686 3.003 -1.5565 0.7301 -0.6145 26017TIP3 OH234624 4.292 1.891 0.713 0.0244 0.5213 -0.5760 26017TIP3 H134625 4.300 1.852 0.801 1.7217 -0.5469 -1.1478 26017TIP3 H234626 4.297 1.985 0.728 0.7463 0.3408 0.4604 26018TIP3 OH234627 4.553 3.352 12.850 0.3289 0.1252 0.4062 26018TIP3 H134628 4.560 3.261 12.821 0.5164 -0.1146 1.1741 26018TIP3 H234629 4.508 3.397 12.778 0.1473 -0.5931 0.0622 26019TIP3 OH234630 1.254 4.056 13.125 -0.0079 -0.1167 -0.0854 26019TIP3 H134631 1.307 4.054 13.205 -1.9201 0.1051 1.2680 26019TIP3 H234632 1.207 3.973 13.125 2.1894 -1.5193 -2.6969 26020TIP3 OH234633 0.083 11.083 10.703 0.4243 -0.1560 -0.1824 26020TIP3 H134634 0.112 10.998 10.670 -1.5301 -0.4930 -1.2148 26020TIP3 H234635 0.063 11.134 10.624 -0.6870 0.3918 0.4268 26021TIP3 OH234636 0.311 1.414 12.705 -0.0581 0.1102 0.2152 26021TIP3 H134637 0.366 1.453 12.636 -1.1679 0.2925 -0.5859 26021TIP3 H234638 0.373 1.393 12.775 1.2595 -0.9062 -1.1800 26022TIP3 OH234639 3.987 7.190 3.230 0.3698 0.2637 0.3966 26022TIP3 H134640 4.041 7.252 3.279 0.0521 0.3520 0.6400 26022TIP3 H234641 3.928 7.246 3.178 2.9842 0.3208 -2.8473 26023TIP3 OH234642 6.478 7.318 8.864 0.1289 0.5264 0.0976 26023TIP3 H134643 6.481 7.356 8.952 1.3479 0.9617 -0.1138 26023TIP3 H234644 6.425 7.239 8.874 1.0540 0.0410 1.4265 26024TIP3 OH234645 1.297 8.466 10.892 0.7028 0.1180 -0.0873 26024TIP3 H134646 1.353 8.491 10.819 2.9451 -1.6146 0.9164 26024TIP3 H234647 1.215 8.437 10.851 0.2529 3.1055 -1.5651 26025TIP3 OH234648 9.841 3.162 3.154 1.0043 -0.1791 -0.1132 26025TIP3 H134649 9.826 3.130 3.065 2.5714 -0.0580 -0.4510 26025TIP3 H234650 9.929 3.133 3.176 0.5450 -0.4441 1.5302 26026TIP3 OH234651 10.295 7.890 2.609 -0.1352 -0.6906 -0.2723 26026TIP3 H134652 10.219 7.868 2.555 -1.1207 -0.7822 1.0797 26026TIP3 H234653 10.258 7.904 2.697 1.0472 1.9017 -0.1124 26027TIP3 OH234654 1.258 10.142 0.119 0.3313 0.0627 -0.4478 26027TIP3 H134655 1.349 10.112 0.111 0.3135 -0.0617 -0.1770 26027TIP3 H234656 1.266 10.237 0.132 0.3651 0.2930 -1.9241 26028TIP3 OH234657 2.357 6.851 10.891 -1.2291 0.8326 -0.2198 26028TIP3 H134658 2.431 6.808 10.847 -0.4093 1.5981 0.3702 26028TIP3 H234659 2.304 6.779 10.925 -0.8560 0.2671 -0.8044 26029TIP3 OH234660 2.636 0.964 3.196 -0.8022 -0.5247 -0.0367 26029TIP3 H134661 2.558 1.018 3.184 -0.4999 0.4205 1.8966 26029TIP3 H234662 2.620 0.887 3.141 -1.8962 0.8386 -1.7070 26030TIP3 OH234663 5.682 10.285 3.950 0.0682 0.0829 -0.3240 26030TIP3 H134664 5.759 10.231 3.934 1.1033 1.6103 -0.8123 26030TIP3 H234665 5.611 10.223 3.966 1.6505 -1.3929 1.4969 26031TIP3 OH234666 0.405 3.416 12.951 -0.0924 -0.0159 0.0591 26031TIP3 H134667 0.434 3.504 12.926 -1.4422 0.3024 -0.4419 26031TIP3 H234668 0.448 3.359 12.888 0.3251 0.3267 0.0215 26032TIP3 OH234669 1.947 4.851 8.999 0.2545 0.6044 -0.1310 26032TIP3 H134670 1.910 4.937 8.980 -1.5714 -0.0744 0.1516 26032TIP3 H234671 1.945 4.806 8.914 -1.0744 0.0544 0.1596 26033TIP3 OH234672 2.029 4.695 0.086 0.2677 -0.3283 -0.4474 26033TIP3 H134673 2.022 4.607 0.048 0.5955 -0.0854 -1.0875 26033TIP3 H234674 1.940 4.716 0.114 0.0541 -0.6077 -0.8926 26034TIP3 OH234675 1.651 7.869 2.656 -0.5810 -0.0582 0.3884 26034TIP3 H134676 1.582 7.810 2.626 0.5957 -0.2290 -2.2411 26034TIP3 H234677 1.696 7.819 2.724 -1.2102 -1.1436 0.0370 26035TIP3 OH234678 9.435 10.017 0.485 -0.2878 0.3169 -0.3853 26035TIP3 H134679 9.498 10.047 0.419 2.4029 0.6077 2.0813 26035TIP3 H234680 9.400 9.936 0.450 0.8410 0.5948 -2.2679 26036TIP3 OH234681 6.752 2.781 2.598 0.4728 0.5500 0.5508 26036TIP3 H134682 6.845 2.790 2.577 -0.1381 2.1499 -1.8220 26036TIP3 H234683 6.711 2.858 2.558 -1.9934 -0.5621 0.7935 26037TIP3 OH234684 11.366 5.389 5.094 0.5943 -0.3431 -0.5014 26037TIP3 H134685 11.399 5.478 5.080 1.0360 -0.4989 -0.4607 26037TIP3 H234686 11.389 5.369 5.185 -2.1751 0.6332 0.5279 26038TIP3 OH234687 11.607 8.438 12.698 0.4482 0.5808 0.1984 26038TIP3 H134688 11.574 8.487 12.773 -1.0000 -0.8333 0.5293 26038TIP3 H234689 11.593 8.497 12.624 -2.3103 0.3279 0.4290 26039TIP3 OH234690 11.037 2.828 0.224 0.2384 0.1982 0.3979 26039TIP3 H134691 10.984 2.789 0.155 1.5328 -1.3375 0.2026 26039TIP3 H234692 10.990 2.808 0.305 0.2284 -0.7016 0.1870 26040TIP3 OH234693 4.462 10.514 0.106 0.4614 0.2711 -0.2485 26040TIP3 H134694 4.412 10.594 0.091 1.4814 1.1194 0.7129 26040TIP3 H234695 4.538 10.521 0.048 0.1368 -0.3986 -0.7660 26041TIP3 OH234696 2.233 8.514 4.171 0.6940 -0.5601 -0.0542 26041TIP3 H134697 2.222 8.548 4.082 -0.4807 0.7183 0.5367 26041TIP3 H234698 2.309 8.561 4.205 1.8280 -1.8527 -0.7150 26042TIP3 OH234699 4.065 3.798 2.733 -0.3898 0.1408 -0.2900 26042TIP3 H134700 4.115 3.781 2.813 1.6814 3.3860 -0.6985 26042TIP3 H234701 4.013 3.876 2.754 0.2728 1.1170 -2.0632 26043TIP3 OH234702 8.032 9.784 1.923 -0.2105 -0.8302 -0.4865 26043TIP3 H134703 8.127 9.793 1.930 -0.2772 0.3975 -0.9629 26043TIP3 H234704 8.015 9.783 1.829 -0.7892 0.5883 -0.4223 26044TIP3 OH234705 6.508 0.050 1.096 0.2656 -0.4380 -0.0150 26044TIP3 H134706 6.549 0.067 1.011 -0.4920 0.8077 -0.1482 26044TIP3 H234707 6.415 0.042 1.077 0.0522 0.1220 0.7230 26045TIP3 OH234708 5.984 11.613 4.240 0.1982 -0.6117 -0.4683 26045TIP3 H134709 5.976 11.521 4.264 0.1664 -0.3401 0.5814 26045TIP3 H234710 6.058 11.645 4.291 -0.8920 0.3850 0.5336 26046TIP3 OH234711 4.260 1.216 13.441 0.1087 0.1220 -1.1916 26046TIP3 H134712 4.303 1.234 13.357 1.7744 1.5909 -0.0945 26046TIP3 H234713 4.246 1.303 13.479 -1.0867 -0.5018 -0.1437 26047TIP3 OH234714 7.248 0.727 3.837 -0.4473 0.0809 0.1703 26047TIP3 H134715 7.184 0.777 3.889 -0.1904 -0.9655 1.5385 26047TIP3 H234716 7.196 0.690 3.766 -0.7628 1.7346 -0.5034 26048TIP3 OH234717 10.890 5.850 3.842 0.5348 0.1731 -0.3103 26048TIP3 H134718 10.943 5.905 3.784 0.8648 -0.6781 -0.8240 26048TIP3 H234719 10.919 5.761 3.824 -0.0024 -0.1789 0.5123 26049TIP3 OH234720 1.910 11.263 0.854 -0.4827 0.3819 0.6563 26049TIP3 H134721 1.838 11.208 0.824 -0.8590 1.1385 0.1441 26049TIP3 H234722 1.868 11.332 0.905 -0.2197 1.3043 -0.3314 26050TIP3 OH234723 5.237 3.715 0.836 -0.1062 -0.2866 -0.0804 26050TIP3 H134724 5.233 3.785 0.771 -1.1183 -0.4194 -0.1753 26050TIP3 H234725 5.212 3.758 0.918 0.9727 -0.1621 0.1872 26051TIP3 OH234726 4.078 6.984 3.441 0.2346 0.2898 0.6331 26051TIP3 H134727 4.039 7.015 3.359 0.1836 -0.2922 0.4343 26051TIP3 H234728 4.156 6.936 3.414 0.0258 -0.2059 0.8963 26052TIP3 OH234729 5.535 1.593 0.028 0.1413 0.6699 0.1038 26052TIP3 H134730 5.489 1.519 -0.011 -2.2326 1.8149 0.5142 26052TIP3 H234731 5.522 1.582 0.122 0.6649 1.0653 0.2257 26053TIP3 OH234732 4.236 5.260 2.514 0.3892 -0.0944 0.0258 26053TIP3 H134733 4.252 5.352 2.537 0.6666 -0.0150 -0.4812 26053TIP3 H234734 4.263 5.253 2.422 1.5981 -0.9837 0.4224 26054TIP3 OH234735 5.971 9.506 12.549 -0.2516 -0.9882 -0.0058 26054TIP3 H134736 6.024 9.442 12.597 0.3736 -1.1904 -0.9271 26054TIP3 H234737 6.022 9.524 12.470 -0.2321 0.9231 0.3967 26055TIP3 OH234738 3.506 8.501 8.908 -0.4828 -0.1518 -0.5689 26055TIP3 H134739 3.577 8.501 8.845 0.4366 -1.9188 0.3771 26055TIP3 H234740 3.449 8.573 8.881 1.6680 1.3670 -1.3299 26056TIP3 OH234741 1.968 9.036 1.460 0.2352 -0.1719 0.3960 26056TIP3 H134742 1.931 9.059 1.375 -2.2876 -0.3116 1.3800 26056TIP3 H234743 2.030 8.966 1.441 -1.3548 -1.2287 -1.2046 26057TIP3 OH234744 0.447 9.933 12.155 -0.0892 0.0389 -0.4551 26057TIP3 H134745 0.387 9.953 12.082 -0.0360 0.2579 -0.4379 26057TIP3 H234746 0.531 9.970 12.128 -0.2128 0.6357 -0.0224 26058TIP3 OH234747 3.261 3.851 4.412 -0.1199 -0.0599 0.0655 26058TIP3 H134748 3.183 3.849 4.468 -0.3065 -0.1595 -0.1914 26058TIP3 H234749 3.300 3.764 4.422 -0.7634 -0.4609 -0.7968 26059TIP3 OH234750 10.205 6.285 3.922 -0.5209 -0.0129 -0.1064 26059TIP3 H134751 10.126 6.263 3.970 -0.7692 0.5495 -0.2439 26059TIP3 H234752 10.184 6.367 3.877 -0.2510 -0.4419 -1.0499 26060TIP3 OH234753 4.075 1.195 11.767 0.2894 -0.2595 -0.2473 26060TIP3 H134754 4.015 1.223 11.836 -1.5455 -0.5937 -1.6566 26060TIP3 H234755 4.048 1.243 11.689 -0.0483 -2.5369 -1.6256 26061TIP3 OH234756 3.253 10.903 9.858 0.2135 -0.1619 -0.5585 26061TIP3 H134757 3.212 10.902 9.944 -3.2489 1.5111 -1.9918 26061TIP3 H234758 3.329 10.959 9.868 -2.1881 3.2347 0.7534 26062TIP3 OH234759 0.493 9.322 0.663 0.2159 -0.3526 0.3885 26062TIP3 H134760 0.561 9.318 0.730 1.3219 0.3099 -0.6315 26062TIP3 H234761 0.541 9.343 0.582 -1.1140 -0.7025 -0.5231 26063TIP3 OH234762 6.819 8.307 1.480 -0.7282 0.6188 -0.2859 26063TIP3 H134763 6.776 8.279 1.399 0.3436 0.6283 -0.8883 26063TIP3 H234764 6.909 8.328 1.452 -1.0875 3.3706 0.3498 26064TIP3 OH234765 7.564 0.930 2.539 -0.2357 -0.3408 0.6378 26064TIP3 H134766 7.556 0.858 2.477 2.0099 0.6733 -0.9930 26064TIP3 H234767 7.658 0.949 2.541 -0.6922 2.2943 1.2771 26065TIP3 OH234768 1.423 0.387 4.367 -0.6634 -0.2216 -0.2601 26065TIP3 H134769 1.514 0.414 4.375 -0.3605 -1.2828 0.0517 26065TIP3 H234770 1.379 0.425 4.443 -0.6582 0.9269 -0.8136 26066TIP3 OH234771 6.468 11.000 13.043 -0.3999 0.1664 -0.0356 26066TIP3 H134772 6.432 10.941 13.109 -1.5840 1.1330 0.2357 26066TIP3 H234773 6.398 11.064 13.028 -0.6366 -0.6722 -3.0645 26067TIP3 OH234774 1.582 9.231 0.376 -0.8073 -0.4554 0.1014 26067TIP3 H134775 1.587 9.182 0.294 -2.9219 -0.4909 -0.0499 26067TIP3 H234776 1.597 9.322 0.351 -1.7403 -0.4277 -0.4049 26068TIP3 OH234777 2.366 3.342 4.438 -0.2154 -0.3193 -0.2306 26068TIP3 H134778 2.276 3.373 4.452 0.8794 2.8535 0.4735 26068TIP3 H234779 2.360 3.288 4.359 -2.7800 -0.5341 0.0143 26069TIP3 OH234780 10.896 9.876 2.558 -0.5911 0.1587 -0.0122 26069TIP3 H134781 10.909 9.821 2.481 0.6406 0.4543 -0.0432 26069TIP3 H234782 10.930 9.962 2.531 -0.3477 0.3164 0.7835 26070TIP3 OH234783 8.581 4.169 12.970 -0.3138 0.3847 -0.5236 26070TIP3 H134784 8.579 4.264 12.984 1.3633 0.0538 2.8827 26070TIP3 H234785 8.667 4.153 12.931 -0.0570 0.1783 0.1127 26071TIP3 OH234786 8.889 2.911 10.842 -0.0700 -0.2157 0.3991 26071TIP3 H134787 8.954 2.979 10.859 -1.0149 0.3464 1.9470 26071TIP3 H234788 8.827 2.919 10.914 -1.4512 -1.2281 -0.6359 26072TIP3 OH234789 7.935 3.304 2.025 -0.4000 0.1966 0.1495 26072TIP3 H134790 7.944 3.389 1.982 1.5647 -0.3916 -0.6984 26072TIP3 H234791 8.011 3.299 2.083 -0.6231 -0.8928 0.3589 26073TIP3 OH234792 8.870 8.018 11.198 -0.7456 -0.2010 0.3223 26073TIP3 H134793 8.916 7.956 11.256 -0.5212 -1.3809 -1.0577 26073TIP3 H234794 8.939 8.076 11.165 -0.8598 0.4119 1.1305 26074TIP3 OH234795 9.885 0.375 0.741 -0.4882 -0.2944 0.9240 26074TIP3 H134796 9.879 0.431 0.663 3.0107 1.5228 1.7283 26074TIP3 H234797 9.858 0.432 0.813 -2.2179 -1.4809 1.2566 26075TIP3 OH234798 2.771 6.953 12.867 -0.4680 0.3573 0.0669 26075TIP3 H134799 2.820 6.902 12.933 1.7110 0.1513 -1.5883 26075TIP3 H234800 2.749 6.889 12.800 0.0395 1.1027 -0.8271 26076TIP3 OH234801 7.027 6.526 2.197 -0.4964 0.1484 0.5525 26076TIP3 H134802 6.976 6.567 2.267 -1.6006 -0.0512 -0.1174 26076TIP3 H234803 7.090 6.470 2.244 -1.1330 0.1121 1.3893 26077TIP3 OH234804 10.114 9.058 13.039 -0.3539 0.4988 0.1185 26077TIP3 H134805 10.074 9.111 12.971 2.0492 -0.3026 -2.0475 26077TIP3 H234806 10.207 9.083 13.038 0.6858 -2.9240 -0.3286 26078TIP3 OH234807 0.371 11.357 10.645 0.7241 -0.7901 0.6918 26078TIP3 H134808 0.345 11.312 10.564 2.3352 1.0667 -0.9774 26078TIP3 H234809 0.296 11.349 10.702 -2.4683 1.6319 -2.6668 26079TIP3 OH234810 5.556 7.428 4.004 0.4471 0.4543 0.7725 26079TIP3 H134811 5.469 7.388 4.013 -0.2983 1.6702 -0.5960 26079TIP3 H234812 5.543 7.519 4.032 1.6375 0.2872 1.9413 26080TIP3 OH234813 8.708 0.117 4.972 -0.6029 0.1309 0.4071 26080TIP3 H134814 8.780 0.161 4.928 -1.1052 0.7792 0.2198 26080TIP3 H234815 8.701 0.160 5.057 0.8418 -1.6054 1.4716 26081TIP3 OH234816 7.072 4.939 12.245 0.4236 -0.2291 -0.6004 26081TIP3 H134817 7.127 4.995 12.300 0.9332 -0.5015 -0.8221 26081TIP3 H234818 7.134 4.883 12.199 -0.1102 -2.2767 0.9951 26082TIP3 OH234819 9.724 0.425 4.958 -0.6986 -0.1450 -0.2280 26082TIP3 H134820 9.772 0.472 5.027 -0.2713 -1.9738 0.7804 26082TIP3 H234821 9.778 0.348 4.939 -1.7405 -0.6431 -1.2939 26083TIP3 OH234822 2.349 1.114 10.098 0.1269 0.6315 0.2852 26083TIP3 H134823 2.344 1.207 10.120 4.1407 1.1426 -0.3133 26083TIP3 H234824 2.383 1.112 10.009 -3.2722 -1.5381 -1.1875 26084TIP3 OH234825 5.188 0.511 0.256 -0.0134 -0.0763 -0.0606 26084TIP3 H134826 5.195 0.440 0.192 -0.6129 0.6213 -0.9269 26084TIP3 H234827 5.110 0.488 0.308 1.0087 -1.1277 1.0699 26085TIP3 OH234828 1.651 8.759 12.654 -0.2461 0.7094 -0.0514 26085TIP3 H134829 1.679 8.849 12.667 -1.6841 0.9874 1.3872 26085TIP3 H234830 1.560 8.757 12.683 -0.5891 -0.9637 -1.1060 26086TIP3 OH234831 0.750 0.863 10.675 0.5572 -0.0401 0.1012 26086TIP3 H134832 0.743 0.795 10.608 0.4622 -0.6322 0.7022 26086TIP3 H234833 0.691 0.932 10.645 -0.1026 -0.6446 -0.0316 26087TIP3 OH234834 0.419 6.282 4.479 0.1337 0.0787 0.6124 26087TIP3 H134835 0.450 6.220 4.544 2.2097 -0.4677 -0.7859 26087TIP3 H234836 0.330 6.253 4.459 -0.4309 0.0609 2.8747 26088TIP3 OH234837 7.601 11.597 3.063 0.2453 0.3223 0.3518 26088TIP3 H134838 7.624 11.681 3.103 2.7588 -0.3777 0.5703 26088TIP3 H234839 7.645 11.532 3.118 1.5040 -0.8634 -1.9068 26089TIP3 OH234840 9.587 1.775 11.623 -0.4719 -0.3917 -0.4361 26089TIP3 H134841 9.538 1.806 11.700 0.3390 -0.6059 0.1826 26089TIP3 H234842 9.588 1.680 11.632 -0.9079 -0.4534 -1.0491 26090TIP3 OH234843 3.363 10.506 13.007 0.3968 -0.6577 0.2081 26090TIP3 H134844 3.437 10.488 12.949 0.0600 0.1153 -0.4766 26090TIP3 H234845 3.288 10.517 12.948 -0.0436 -0.3244 0.8193 26091TIP3 OH234846 4.501 8.605 13.565 -0.1713 -0.2351 -0.4177 26091TIP3 H134847 4.509 8.537 13.632 0.5538 -0.4672 -0.7287 26091TIP3 H234848 4.588 8.609 13.525 0.2024 1.8290 0.4876 26092TIP3 OH234849 3.806 8.270 4.695 -0.5037 0.4289 0.0143 26092TIP3 H134850 3.737 8.269 4.762 0.0520 -0.3666 0.5962 26092TIP3 H234851 3.886 8.291 4.744 0.1214 -1.3611 -0.1703 26093TIP3 OH234852 0.465 3.065 0.565 -0.0018 -0.8299 0.6912 26093TIP3 H134853 0.527 2.996 0.586 0.6343 -0.4703 0.0333 26093TIP3 H234854 0.519 3.137 0.532 -0.7920 -0.6772 -0.3297 26094TIP3 OH234855 2.915 3.587 1.932 0.2663 0.4276 0.1303 26094TIP3 H134856 2.937 3.593 1.839 1.0134 -0.9293 0.1933 26094TIP3 H234857 2.950 3.667 1.971 -0.9529 1.5128 -0.8916 26095TIP3 OH234858 4.127 4.319 3.263 -0.8126 0.3592 -0.1689 26095TIP3 H134859 4.046 4.296 3.218 -1.2507 0.4066 0.5819 26095TIP3 H234860 4.171 4.235 3.277 -1.4285 0.1723 0.7185 26096TIP3 OH234861 7.185 5.334 2.349 0.2174 0.2193 0.1925 26096TIP3 H134862 7.107 5.336 2.295 0.1236 -1.4658 0.2313 26096TIP3 H234863 7.159 5.378 2.431 -1.9380 -3.4826 1.7284 26097TIP3 OH234864 11.414 8.354 3.891 0.4934 0.3518 -0.8145 26097TIP3 H134865 11.449 8.343 3.802 0.8362 -0.6181 -0.5713 26097TIP3 H234866 11.333 8.403 3.879 -0.8578 -2.0225 -1.9527 26098TIP3 OH234867 2.009 9.454 0.954 0.3987 0.0100 -0.4500 26098TIP3 H134868 1.954 9.423 1.027 1.0093 -1.3085 -0.5208 26098TIP3 H234869 1.999 9.549 0.955 0.6152 0.0565 1.5524 26099TIP3 OH234870 9.299 7.490 12.859 0.2556 -0.3113 0.1466 26099TIP3 H134871 9.235 7.517 12.925 2.9525 1.3823 2.2989 26099TIP3 H234872 9.260 7.413 12.817 -4.8400 2.7316 -1.4615 26100TIP3 OH234873 3.862 5.896 10.137 -0.0955 -0.1201 -0.1856 26100TIP3 H134874 3.817 5.878 10.219 -0.0221 -1.4964 -0.4213 26100TIP3 H234875 3.866 5.991 10.132 -1.2058 0.0039 0.8003 26101TIP3 OH234876 0.804 6.904 3.587 0.1016 -0.3116 0.2448 26101TIP3 H134877 0.804 6.820 3.540 -1.2745 0.7201 -1.7211 26101TIP3 H234878 0.787 6.969 3.520 -1.3201 1.3268 2.0915 26102TIP3 OH234879 6.111 1.241 9.689 0.8530 0.3495 -0.5204 26102TIP3 H134880 6.026 1.285 9.690 1.2439 1.1242 -0.0289 26102TIP3 H234881 6.098 1.165 9.631 -0.8764 -0.9890 1.4652 26103TIP3 OH234882 5.291 11.335 1.579 -0.2707 0.2923 0.4224 26103TIP3 H134883 5.291 11.386 1.660 1.4043 0.5428 0.3126 26103TIP3 H234884 5.227 11.378 1.522 -1.1899 0.3372 1.4695 26104TIP3 OH234885 5.435 4.257 3.923 -0.4755 0.0264 -0.0124 26104TIP3 H134886 5.415 4.194 3.854 -0.0005 2.2292 -2.2788 26104TIP3 H234887 5.529 4.272 3.915 -0.5339 0.8377 0.6462 26105TIP3 OH234888 11.528 1.769 13.420 0.2956 0.0026 -0.5517 26105TIP3 H134889 11.513 1.719 13.500 2.0434 1.4741 0.8039 26105TIP3 H234890 11.582 1.712 13.365 1.9489 0.1537 0.8071 26106TIP3 OH234891 7.273 5.089 3.818 0.9471 -0.1247 -0.1829 26106TIP3 H134892 7.265 5.129 3.731 -2.5526 0.1734 0.1112 26106TIP3 H234893 7.321 5.008 3.803 -0.6678 -0.7359 -2.7082 26107TIP3 OH234894 6.684 0.536 1.972 0.5328 -0.0891 0.1511 26107TIP3 H134895 6.618 0.580 2.026 -0.7286 1.2619 -2.3003 26107TIP3 H234896 6.655 0.445 1.968 0.1782 -0.0245 1.0269 26108TIP3 OH234897 6.974 7.748 12.188 -0.0495 -0.4579 0.3580 26108TIP3 H134898 6.976 7.663 12.144 -1.0012 -1.0532 1.4084 26108TIP3 H234899 7.009 7.732 12.275 -1.7884 -0.1794 1.1609 26109TIP3 OH234900 1.388 1.014 2.286 0.7173 -0.2608 -0.3767 26109TIP3 H134901 1.476 1.037 2.259 0.2854 1.5214 -0.4001 26109TIP3 H234902 1.337 1.014 2.204 0.8599 -2.3623 -0.5263 26110TIP3 OH234903 7.698 1.638 1.308 -0.1913 0.0475 -0.1817 26110TIP3 H134904 7.725 1.611 1.221 -2.2100 -1.5719 -0.3746 26110TIP3 H234905 7.777 1.627 1.362 0.6691 -0.3675 -1.4898 26111TIP3 OH234906 4.180 3.266 10.113 -0.3397 -0.1582 0.1532 26111TIP3 H134907 4.103 3.317 10.090 1.6338 2.2204 -1.6812 26111TIP3 H234908 4.197 3.211 10.037 0.5383 0.4082 -0.0873 26112TIP3 OH234909 2.557 9.989 2.930 -0.3315 -0.0765 -0.0388 26112TIP3 H134910 2.476 9.949 2.898 -0.2945 0.8326 -1.3304 26112TIP3 H234911 2.549 9.985 3.026 -1.3608 -1.0380 -0.1401 26113TIP3 OH234912 6.456 10.860 2.604 0.1367 0.2910 0.4778 26113TIP3 H134913 6.422 10.949 2.591 -0.4489 0.0249 0.1243 26113TIP3 H234914 6.549 10.866 2.582 -0.3443 0.3336 -1.8289 26114TIP3 OH234915 2.269 10.037 0.280 -0.1876 0.3630 -0.1236 26114TIP3 H134916 2.253 10.042 0.186 3.3286 0.9888 -0.8217 26114TIP3 H234917 2.350 9.988 0.288 -0.0476 0.8701 2.5662 26115TIP3 OH234918 6.219 3.938 4.308 -0.2596 -0.3341 0.3684 26115TIP3 H134919 6.269 3.912 4.231 -0.8901 0.8392 -0.4689 26115TIP3 H234920 6.226 3.864 4.368 1.3081 -0.7558 -0.2881 26116TIP3 OH234921 5.000 10.984 10.434 0.2441 -0.1392 -0.5491 26116TIP3 H134922 5.012 10.925 10.360 -0.0373 -1.9603 0.7946 26116TIP3 H234923 4.920 11.032 10.413 1.5417 1.2757 -2.5780 26117TIP3 OH234924 3.799 7.529 9.978 -0.0125 0.4427 0.3261 26117TIP3 H134925 3.736 7.477 9.927 -1.4059 1.2436 1.1671 26117TIP3 H234926 3.805 7.483 10.062 0.1618 0.6358 0.4201 26118TIP3 OH234927 5.375 3.938 3.297 -0.0479 0.2301 0.4062 26118TIP3 H134928 5.325 3.859 3.277 0.2819 0.3659 -1.0168 26118TIP3 H234929 5.462 3.922 3.261 0.0617 1.1933 0.2171 26119TIP3 OH234930 3.133 7.225 0.264 0.0369 -0.0247 0.0004 26119TIP3 H134931 3.068 7.218 0.333 0.5669 -0.1704 0.4964 26119TIP3 H234932 3.096 7.288 0.201 -0.2939 0.3751 0.5898 26120TIP3 OH234933 4.461 4.100 1.415 -0.2201 0.6639 0.2512 26120TIP3 H134934 4.486 4.008 1.417 3.0492 1.4562 1.5809 26120TIP3 H234935 4.373 4.101 1.453 0.0232 -1.8110 1.0792 26121TIP3 OH234936 6.571 9.399 4.259 -0.4607 -1.0622 -0.1814 26121TIP3 H134937 6.495 9.350 4.227 -0.8299 -0.6390 0.0342 26121TIP3 H234938 6.549 9.491 4.243 -0.3131 -0.8899 0.5438 26122TIP3 OH234939 10.055 5.930 0.896 -0.1505 0.0074 -0.6841 26122TIP3 H134940 10.075 5.928 0.990 -0.7487 1.5983 -0.4802 26122TIP3 H234941 10.135 5.900 0.854 1.8008 3.4531 0.1914 26123TIP3 OH234942 0.642 4.929 3.769 0.5736 0.2617 -0.5546 26123TIP3 H134943 0.601 4.896 3.849 0.2328 -0.3620 -0.9738 26123TIP3 H234944 0.600 4.879 3.698 -0.2337 1.8754 -1.2552 26124TIP3 OH234945 3.565 1.773 13.499 -0.2933 0.3100 0.3352 26124TIP3 H134946 3.606 1.770 13.585 2.7117 1.4829 -0.9294 26124TIP3 H234947 3.593 1.691 13.457 -1.1453 0.0785 0.2063 26125TIP3 OH234948 7.402 5.437 2.214 0.0660 0.2207 0.5850 26125TIP3 H134949 7.353 5.477 2.142 -0.3345 0.2912 0.8930 26125TIP3 H234950 7.351 5.359 2.237 1.5709 -1.3161 -0.9619 26126TIP3 OH234951 9.291 8.830 10.448 0.5415 0.2246 0.1257 26126TIP3 H134952 9.215 8.845 10.504 0.2697 1.0264 -0.4224 26126TIP3 H234953 9.335 8.755 10.486 -1.8770 -1.8799 -0.9471 26127TIP3 OH234954 10.826 5.330 9.100 0.5909 -0.0330 -0.2428 26127TIP3 H134955 10.895 5.268 9.079 1.3363 0.7518 -0.1486 26127TIP3 H234956 10.745 5.279 9.094 0.6981 -0.0581 -4.6260 26128TIP3 OH234957 0.910 4.927 12.494 -0.2327 0.1227 -0.0394 26128TIP3 H134958 0.876 4.892 12.576 0.7444 0.0546 0.3502 26128TIP3 H234959 0.836 4.920 12.433 -1.4707 1.6450 1.2187 26129TIP3 OH234960 4.423 5.302 0.753 0.0772 0.4403 0.2341 26129TIP3 H134961 4.394 5.303 0.844 1.5520 0.1083 0.7227 26129TIP3 H234962 4.375 5.374 0.712 1.2372 2.2269 1.8627 26130TIP3 OH234963 11.361 3.446 3.335 0.2975 0.3698 0.1513 26130TIP3 H134964 11.376 3.434 3.241 2.3037 2.4519 0.1123 26130TIP3 H234965 11.286 3.506 3.340 0.5547 0.7231 -0.1560 26131TIP3 OH234966 4.302 0.987 2.004 -0.0106 0.2659 0.6049 26131TIP3 H134967 4.390 1.023 1.992 0.5093 -1.2739 -0.7167 26131TIP3 H234968 4.317 0.896 2.028 -1.2430 0.0218 0.5057 26132TIP3 OH234969 2.886 7.207 0.738 0.0313 -0.1362 -0.2031 26132TIP3 H134970 2.908 7.170 0.824 1.4658 -2.1508 -1.3399 26132TIP3 H234971 2.825 7.143 0.700 -0.8472 0.9017 -0.5759 26133TIP3 OH234972 2.725 0.329 2.791 0.1197 0.2313 0.0013 26133TIP3 H134973 2.710 0.423 2.799 1.7268 0.5001 0.1349 26133TIP3 H234974 2.820 0.319 2.796 -0.0897 -1.5733 1.9141 26134TIP3 OH234975 0.172 5.603 9.516 -0.0740 -0.2562 -0.0443 26134TIP3 H134976 0.097 5.573 9.567 -0.0419 0.1960 0.2778 26134TIP3 H234977 0.137 5.673 9.461 -0.3365 -1.4205 -1.4155 26135TIP3 OH234978 10.448 7.496 13.431 0.0413 -1.1376 -0.1908 26135TIP3 H134979 10.478 7.573 13.480 -0.2830 -0.1507 -1.4876 26135TIP3 H234980 10.529 7.459 13.395 0.1853 -1.3107 0.3087 26136TIP3 OH234981 2.335 0.447 0.739 -0.8252 -0.5336 0.4555 26136TIP3 H134982 2.376 0.527 0.705 0.7631 -2.1525 -1.7415 26136TIP3 H234983 2.274 0.420 0.671 0.9561 -2.8029 -0.3717 26137TIP3 OH234984 8.027 10.032 4.189 0.3911 -0.2550 -0.1694 26137TIP3 H134985 8.063 10.005 4.274 0.3549 -1.8609 -0.6361 26137TIP3 H234986 7.941 10.068 4.210 0.7456 0.1832 0.5644 26138TIP3 OH234987 1.152 2.363 2.379 0.0590 0.1772 0.1674 26138TIP3 H134988 1.155 2.402 2.291 0.9714 0.0833 0.1481 26138TIP3 H234989 1.104 2.281 2.367 -0.6107 0.5929 -0.0647 26139TIP3 OH234990 3.801 5.355 10.524 -0.4665 0.2954 0.1222 26139TIP3 H134991 3.847 5.276 10.495 1.1656 1.2852 -0.1201 26139TIP3 H234992 3.718 5.323 10.560 -0.4764 -1.3949 -1.2577 26140TIP3 OH234993 7.287 0.289 3.159 0.0144 -0.3687 -0.3504 26140TIP3 H134994 7.192 0.295 3.154 -0.0802 -0.2206 1.3141 26140TIP3 H234995 7.305 0.253 3.245 1.4305 -1.9189 -1.2334 26141TIP3 OH234996 6.379 2.254 0.339 0.2324 -0.6799 -0.1883 26141TIP3 H134997 6.464 2.210 0.343 -0.4115 -2.1561 -1.3991 26141TIP3 H234998 6.341 2.241 0.425 1.7833 1.2656 0.8602 26142TIP3 OH234999 3.431 0.248 5.346 -0.1278 -0.5468 0.2597 26142TIP3 H135000 3.439 0.163 5.387 1.2453 0.0918 1.4087 26142TIP3 H235001 3.407 0.229 5.255 -2.0767 -2.0338 1.0198 26143TIP3 OH235002 2.694 6.984 2.209 0.3929 0.1184 -0.2028 26143TIP3 H135003 2.756 6.986 2.282 0.8937 0.1840 -0.6215 26143TIP3 H235004 2.667 7.075 2.198 -0.2243 0.0094 0.3467 26144TIP3 OH235005 6.218 6.305 2.595 -0.3561 0.4599 0.2232 26144TIP3 H135006 6.140 6.360 2.590 -0.1005 0.7416 -0.9282 26144TIP3 H235007 6.215 6.268 2.683 -2.6599 -0.8200 -0.2983 26145TIP3 OH235008 8.384 8.728 13.449 0.0635 -0.0792 0.0541 26145TIP3 H135009 8.298 8.728 13.492 -0.8025 -0.2052 -1.5786 26145TIP3 H235010 8.408 8.820 13.443 -0.6573 0.0810 -0.7228 26146TIP3 OH235011 11.105 8.734 10.469 -0.4436 -0.2437 0.3667 26146TIP3 H135012 11.059 8.773 10.395 0.0714 1.2852 0.8233 26146TIP3 H235013 11.177 8.686 10.429 -1.0127 -0.6611 -0.1939 26147TIP3 OH235014 10.497 0.566 4.296 0.6927 0.5318 0.9044 26147TIP3 H135015 10.477 0.496 4.234 1.0321 0.1714 1.1936 26147TIP3 H235016 10.577 0.606 4.262 1.0065 0.1861 1.2280 26148TIP3 OH235017 3.096 4.954 4.487 0.3486 -0.8196 -0.1891 26148TIP3 H135018 3.039 5.011 4.540 0.5153 -1.1278 0.3268 26148TIP3 H235019 3.126 5.010 4.416 -1.5421 -0.9412 -1.1726 26149TIP3 OH235020 4.630 0.263 11.547 -0.0862 -0.1943 0.3374 26149TIP3 H135021 4.611 0.175 11.578 -1.9056 0.2599 0.6431 26149TIP3 H235022 4.612 0.261 11.453 0.7229 -0.3566 0.1810 26150TIP3 OH235023 7.664 8.065 1.273 -0.4289 0.1632 -0.0068 26150TIP3 H135024 7.697 8.011 1.200 -0.0604 0.7579 -0.2843 26150TIP3 H235025 7.617 8.003 1.329 -0.6934 -0.3092 -0.7372 26151TIP3 OH235026 1.433 8.709 10.313 -0.2160 0.5300 0.7430 26151TIP3 H135027 1.350 8.720 10.359 -1.7025 0.2563 -1.6786 26151TIP3 H235028 1.464 8.622 10.338 -1.6535 -0.1406 0.2675 26152TIP3 OH235029 6.522 10.638 4.085 0.1469 0.0713 -0.4108 26152TIP3 H135030 6.463 10.564 4.071 0.0477 0.5597 -3.0924 26152TIP3 H235031 6.590 10.603 4.143 -0.3120 -1.8924 -0.9690 26153TIP3 OH235032 6.595 1.843 2.051 0.0712 -0.0824 -0.1120 26153TIP3 H135033 6.555 1.895 2.120 2.8031 -0.3523 1.8169 26153TIP3 H235034 6.659 1.902 2.011 0.6729 -0.8625 -0.3223 26154TIP3 OH235035 10.803 11.517 0.315 -0.0851 -0.4317 -0.6589 26154TIP3 H135036 10.888 11.514 0.360 -0.5886 -1.2545 0.2921 26154TIP3 H235037 10.818 11.471 0.233 0.4689 -0.3009 -0.6381 26155TIP3 OH235038 3.670 10.845 1.103 0.3317 -0.3828 0.1540 26155TIP3 H135039 3.631 10.882 1.182 -0.1450 -1.5137 0.4680 26155TIP3 H235040 3.722 10.916 1.066 2.3313 -0.4202 2.6383 26156TIP3 OH235041 10.091 8.015 2.186 0.9126 -0.2041 -0.3911 26156TIP3 H135042 10.173 8.046 2.224 0.8959 0.5185 -0.9244 26156TIP3 H235043 10.116 7.983 2.099 0.6444 -0.0471 -0.5260 26157TIP3 OH235044 4.531 5.791 1.303 0.0989 -0.9976 0.2719 26157TIP3 H135045 4.561 5.876 1.336 0.5142 -1.6620 1.7153 26157TIP3 H235046 4.612 5.748 1.275 -0.0603 -1.0697 -0.0672 26158TIP3 OH235047 3.537 2.466 11.422 0.1399 0.1470 0.5877 26158TIP3 H135048 3.443 2.480 11.410 0.2395 -0.3820 -1.1335 26158TIP3 H235049 3.570 2.549 11.456 -1.0106 0.1645 1.7414 26159TIP3 OH235050 10.370 6.161 0.265 -0.0766 -0.7636 -0.0281 26159TIP3 H135051 10.400 6.210 0.188 0.5220 -0.0160 0.6605 26159TIP3 H235052 10.310 6.096 0.230 -1.7809 1.1505 -0.8700 26160TIP3 OH235053 0.068 7.637 3.024 0.4635 -0.5326 -0.3118 26160TIP3 H135054 0.148 7.635 3.078 -0.8365 1.8552 1.8969 26160TIP3 H235055 0.100 7.654 2.936 2.4278 1.5904 0.6876 26161TIP3 OH235056 10.668 2.235 0.669 -0.2284 0.1147 0.6222 26161TIP3 H135057 10.656 2.206 0.760 0.6832 0.3279 0.8224 26161TIP3 H235058 10.648 2.157 0.617 0.2378 -0.3018 1.0555 26162TIP3 OH235059 3.036 8.508 12.025 0.0407 -0.6276 0.0483 26162TIP3 H135060 3.129 8.517 12.002 0.1918 -0.3407 0.7409 26162TIP3 H235061 2.996 8.468 11.948 0.4802 0.5614 -0.8325 26163TIP3 OH235062 3.148 5.965 0.977 -0.4021 0.1626 0.0515 26163TIP3 H135063 3.173 6.042 0.926 -0.8604 1.1751 1.2749 26163TIP3 H235064 3.204 5.895 0.946 0.5877 1.1970 -0.5502 26164TIP3 OH235065 1.723 0.853 10.227 0.2116 0.9504 -0.3164 26164TIP3 H135066 1.711 0.823 10.317 -3.4733 -0.2989 -1.0747 26164TIP3 H235067 1.751 0.944 10.236 0.9036 0.5802 2.0264 26165TIP3 OH235068 4.030 0.956 10.885 0.0766 -0.4590 -1.4587 26165TIP3 H135069 4.013 1.009 10.963 -1.3062 -0.9206 -1.4242 26165TIP3 H235070 4.097 0.893 10.914 -0.9688 -1.1253 -0.3909 26166TIP3 OH235071 3.797 3.026 1.741 0.0452 0.1714 -0.4264 26166TIP3 H135072 3.785 3.037 1.646 -0.8758 0.8417 -0.2450 26166TIP3 H235073 3.877 2.975 1.749 0.1848 0.1837 -1.5694 26167TIP3 OH235074 3.831 1.913 3.746 0.4394 0.9458 -0.8973 26167TIP3 H135075 3.920 1.903 3.713 1.1999 -3.9076 1.7231 26167TIP3 H235076 3.775 1.880 3.675 1.2464 -0.6702 -0.8279 26168TIP3 OH235077 10.288 1.229 4.001 -0.0619 -0.1571 0.5879 26168TIP3 H135078 10.243 1.271 3.927 -0.8848 0.1317 1.2471 26168TIP3 H235079 10.219 1.209 4.063 0.7301 0.4885 1.7234 26169TIP3 OH235080 9.183 2.515 13.082 0.2021 0.2740 0.0575 26169TIP3 H135081 9.136 2.440 13.045 0.5731 -0.8438 1.7747 26169TIP3 H235082 9.256 2.528 13.022 -0.7169 0.2649 -1.1112 26170TIP3 OH235083 10.887 4.954 1.437 -0.4760 0.7325 0.2254 26170TIP3 H135084 10.839 4.887 1.389 -1.1166 0.0663 1.7235 26170TIP3 H235085 10.977 4.944 1.407 -0.7387 -0.0863 -0.3512 26171TIP3 OH235086 5.013 3.734 13.365 0.0240 0.9676 0.3991 26171TIP3 H135087 5.024 3.821 13.326 -0.6677 0.7804 -0.2336 26171TIP3 H235088 5.014 3.674 13.290 -1.7575 0.6319 0.6004 26172TIP3 OH235089 2.314 0.264 1.696 -0.2234 -0.9620 0.7361 26172TIP3 H135090 2.328 0.347 1.651 2.6040 0.2226 3.3874 26172TIP3 H235091 2.330 0.197 1.630 -1.1087 0.5634 -1.1140 26173TIP3 OH235092 6.173 1.969 4.212 -0.2656 0.9685 -0.0757 26173TIP3 H135093 6.176 1.987 4.118 -0.5851 -0.9412 -0.4893 26173TIP3 H235094 6.261 1.939 4.233 -1.1328 -2.4000 -0.6693 26174TIP3 OH235095 5.492 6.636 2.160 -0.2654 -0.1722 1.0453 26174TIP3 H135096 5.440 6.583 2.100 0.7787 0.1151 -0.1688 26174TIP3 H235097 5.488 6.725 2.123 -0.3918 0.2198 1.9587 26175TIP3 OH235098 7.245 5.500 3.512 0.3365 0.4301 -0.2856 26175TIP3 H135099 7.257 5.436 3.581 -0.3896 0.3325 -0.2499 26175TIP3 H235100 7.234 5.448 3.432 1.0823 0.5394 -0.4660 26176TIP3 OH235101 4.103 10.810 1.640 -0.2704 0.3744 -0.2160 26176TIP3 H135102 4.026 10.836 1.690 -1.1714 1.2318 -1.9735 26176TIP3 H235103 4.152 10.891 1.627 0.1158 0.1079 -0.4558 26177TIP3 OH235104 11.207 9.709 2.673 -0.0748 0.1417 0.4054 26177TIP3 H135105 11.131 9.662 2.639 0.9809 -0.1444 -1.7395 26177TIP3 H235106 11.267 9.715 2.598 1.9924 0.4128 1.9903 26178TIP3 OH235107 5.724 6.146 5.084 0.0491 -0.5232 0.0050 26178TIP3 H135108 5.788 6.077 5.096 -1.1875 -1.8303 -0.5589 26178TIP3 H235109 5.699 6.139 4.991 0.3401 1.0968 -0.2252 26179TIP3 OH235110 8.155 7.472 0.948 -0.1098 -0.3984 0.4683 26179TIP3 H135111 8.115 7.529 0.882 2.3104 1.2078 0.2220 26179TIP3 H235112 8.149 7.522 1.029 -0.9670 -1.3280 0.9904 26180TIP3 OH235113 7.334 4.657 4.132 -0.6362 -0.8320 0.3623 26180TIP3 H135114 7.397 4.619 4.072 -0.8920 -4.5253 2.1758 26180TIP3 H235115 7.388 4.691 4.204 -0.5153 1.0864 -0.5539 26181TIP3 OH235116 6.193 8.973 9.346 0.2867 0.1529 0.5854 26181TIP3 H135117 6.136 9.027 9.401 -1.9215 -0.7119 -0.7127 26181TIP3 H235118 6.229 9.033 9.281 0.0265 0.5412 0.7966 26182TIP3 OH235119 9.705 0.857 1.082 -0.4681 0.5269 -0.7289 26182TIP3 H135120 9.737 0.807 1.157 -1.7145 -2.4871 -2.0336 26182TIP3 H235121 9.782 0.901 1.048 1.1589 -1.8732 -0.4267 26183TIP3 OH235122 3.336 0.493 11.484 -0.2990 0.5462 0.0371 26183TIP3 H135123 3.283 0.553 11.536 1.5483 2.1531 0.2066 26183TIP3 H235124 3.388 0.445 11.549 0.3466 0.8938 -0.2129 26184TIP3 OH235125 2.271 5.252 1.705 0.9258 -0.2123 -0.1887 26184TIP3 H135126 2.183 5.286 1.686 0.8276 -0.7180 -0.6377 26184TIP3 H235127 2.281 5.265 1.800 -0.3325 -1.7535 0.1973 26185TIP3 OH235128 1.120 10.110 12.354 0.2793 -0.0012 0.2690 26185TIP3 H135129 1.087 10.069 12.434 -0.0184 1.4870 0.9473 26185TIP3 H235130 1.115 10.204 12.372 -0.4625 0.3957 -1.7545 26186TIP3 OH235131 11.521 2.485 2.089 -0.1818 -0.1663 0.1316 26186TIP3 H135132 11.444 2.530 2.124 -0.0832 0.4673 -0.4495 26186TIP3 H235133 11.488 2.400 2.060 -0.7143 0.1795 -0.2974 26187TIP3 OH235134 6.561 3.150 10.227 0.0846 0.5166 -0.1293 26187TIP3 H135135 6.478 3.180 10.265 0.2910 0.0589 0.7033 26187TIP3 H235136 6.536 3.103 10.147 -0.3301 1.8435 -0.8099 26188TIP3 OH235137 2.581 5.580 2.998 -0.1767 0.5488 -0.6917 26188TIP3 H135138 2.550 5.646 3.060 2.3455 0.2749 0.9866 26188TIP3 H235139 2.676 5.581 3.007 0.2080 -0.5037 -3.6043 26189TIP3 OH235140 5.415 3.041 13.482 -0.0164 -0.1584 0.3986 26189TIP3 H135141 5.456 3.108 13.427 -1.8167 -0.3913 -1.3057 26189TIP3 H235142 5.358 2.992 13.423 -2.0752 -0.4210 2.4722 26190TIP3 OH235143 8.869 3.222 12.498 0.0574 -0.7747 -0.6467 26190TIP3 H135144 8.926 3.241 12.424 0.7134 1.9222 0.4266 26190TIP3 H235145 8.781 3.238 12.465 0.3562 0.5983 -0.8554 26191TIP3 OH235146 4.434 10.210 13.113 0.6646 0.2711 -0.1944 26191TIP3 H135147 4.365 10.194 13.178 -1.3493 1.9980 -1.7810 26191TIP3 H235148 4.500 10.143 13.132 -1.0842 -1.0033 1.8836 26192TIP3 OH235149 8.062 2.518 2.819 0.3117 0.0915 0.4118 26192TIP3 H135150 8.082 2.595 2.872 -1.2639 0.3837 0.6524 26192TIP3 H235151 8.066 2.550 2.729 1.0663 0.0898 0.4418 26193TIP3 OH235152 4.434 6.467 2.211 -0.6316 -0.0658 0.0415 26193TIP3 H135153 4.391 6.495 2.130 -1.4090 1.4965 0.9602 26193TIP3 H235154 4.384 6.508 2.281 0.7518 -0.3854 1.2788 26194TIP3 OH235155 6.095 3.219 3.810 -0.7002 -0.9613 -0.2238 26194TIP3 H135156 6.106 3.129 3.843 0.6458 -0.1474 1.7394 26194TIP3 H235157 6.038 3.261 3.873 -1.4095 -0.4425 -1.1970 26195TIP3 OH235158 5.758 0.818 1.556 0.8421 0.5947 0.1383 26195TIP3 H135159 5.817 0.886 1.588 1.6335 0.2096 -0.4711 26195TIP3 H235160 5.701 0.861 1.493 -0.2371 1.1967 1.4538 26196TIP3 OH235161 4.146 11.339 3.256 0.0208 -0.0611 -0.2874 26196TIP3 H135162 4.120 11.412 3.312 0.6634 -0.4780 0.5684 26196TIP3 H235163 4.096 11.264 3.288 0.1137 -0.2203 -0.5093 26197TIP3 OH235164 6.871 0.562 2.479 -0.2928 0.3319 -0.0491 26197TIP3 H135165 6.925 0.483 2.478 -1.9030 -0.8262 -0.7179 26197TIP3 H235166 6.846 0.574 2.571 0.5666 0.5368 0.1699 26198TIP3 OH235167 7.521 7.833 13.044 -0.4537 -0.1931 0.2336 26198TIP3 H135168 7.484 7.839 12.955 2.3705 -1.1509 -1.1295 26198TIP3 H235169 7.509 7.742 13.068 -0.7201 -0.0567 0.6237 26199TIP3 OH235170 3.384 9.905 8.668 0.3940 0.0489 -0.1763 26199TIP3 H135171 3.337 9.822 8.665 -0.5685 0.5750 -0.4438 26199TIP3 H235172 3.401 9.926 8.576 -0.6147 0.8083 -0.2053 26200TIP3 OH235173 2.146 5.909 11.187 -0.2297 0.2757 0.2021 26200TIP3 H135174 2.215 5.843 11.184 0.5413 0.9700 1.3950 26200TIP3 H235175 2.173 5.967 11.258 -1.2510 1.4656 -0.3527 26201TIP3 OH235176 8.820 4.728 1.187 -0.6539 -0.2963 0.5006 26201TIP3 H135177 8.737 4.733 1.139 -1.6206 -0.5165 2.0563 26201TIP3 H235178 8.806 4.785 1.263 1.1814 0.8349 0.0378 26202TIP3 OH235179 9.220 10.435 0.358 -0.5409 0.4875 -0.1366 26202TIP3 H135180 9.266 10.460 0.278 0.5660 -1.7663 -0.2822 26202TIP3 H235181 9.286 10.439 0.427 -0.6407 -0.6543 0.0501 26203TIP3 OH235182 2.534 0.608 4.072 0.2184 -0.3489 0.0818 26203TIP3 H135183 2.536 0.655 3.988 2.7992 -3.0326 -1.5713 26203TIP3 H235184 2.448 0.566 4.074 -0.2186 0.4614 -0.7955 26204TIP3 OH235185 8.510 0.040 0.055 0.7518 -0.2120 0.3039 26204TIP3 H135186 8.456 0.060 -0.022 2.1884 -2.9377 -1.5640 26204TIP3 H235187 8.447 0.006 0.119 -0.2451 0.3598 -0.3380 26205TIP3 OH235188 7.089 7.059 3.616 -0.5356 0.4639 -0.2998 26205TIP3 H135189 7.001 7.027 3.595 -0.1327 0.1593 -1.6259 26205TIP3 H235190 7.074 7.134 3.674 -1.5936 -0.4880 0.7106 26206TIP3 OH235191 4.917 9.703 13.209 0.0253 -0.1589 -0.3101 26206TIP3 H135192 4.915 9.722 13.115 -1.6910 -0.0461 -0.2864 26206TIP3 H235193 4.838 9.652 13.225 -0.3150 0.7814 1.2616 26207TIP3 OH235194 4.100 10.391 4.043 -0.4931 0.3866 0.1465 26207TIP3 H135195 4.106 10.487 4.043 0.2211 0.3629 -0.9777 26207TIP3 H235196 4.065 10.369 3.957 0.6979 -0.4125 -0.1619 26208TIP3 OH235197 8.313 2.205 3.577 -0.3350 -0.0120 -0.0466 26208TIP3 H135198 8.228 2.208 3.621 0.1295 2.2952 0.8299 26208TIP3 H235199 8.292 2.215 3.484 -1.0387 1.0028 0.1973 26209TIP3 OH235200 2.313 4.367 11.922 -0.4314 0.1977 0.4032 26209TIP3 H135201 2.266 4.323 11.851 0.0579 0.8868 -0.3576 26209TIP3 H235202 2.245 4.417 11.967 -0.9065 -0.9152 0.9775 26210TIP3 OH235203 3.010 0.803 0.908 0.1097 -0.3562 0.2930 26210TIP3 H135204 2.921 0.817 0.876 0.1388 -2.6342 -1.0532 26210TIP3 H235205 2.998 0.762 0.994 -0.2999 -2.5576 -0.7298 26211TIP3 OH235206 2.516 8.403 2.007 -0.4083 0.5834 -0.1943 26211TIP3 H135207 2.581 8.451 1.955 1.3971 -0.3614 1.0811 26211TIP3 H235208 2.456 8.367 1.942 0.3383 1.4786 -1.4264 26212TIP3 OH235209 3.046 7.396 5.250 -0.4391 0.3491 -0.0352 26212TIP3 H135210 3.047 7.488 5.225 -1.1229 0.5906 0.7912 26212TIP3 H235211 2.954 7.371 5.247 -0.1616 -0.6370 -1.3636 26213TIP3 OH235212 6.957 8.459 3.784 -0.9783 0.1859 0.0344 26213TIP3 H135213 6.916 8.521 3.845 -0.4192 0.2276 0.3790 26213TIP3 H235214 6.936 8.494 3.697 0.5180 1.7076 0.2136 26214TIP3 OH235215 3.593 9.499 3.593 0.2603 -0.1727 0.1650 26214TIP3 H135216 3.619 9.408 3.580 -0.0012 -0.4356 1.3436 26214TIP3 H235217 3.520 9.513 3.532 1.2534 -0.2866 -1.0862 26215TIP3 OH235218 0.069 10.109 13.134 -0.4340 0.0345 0.6299 26215TIP3 H135219 0.105 10.191 13.169 0.0009 0.6846 -1.2343 26215TIP3 H235220 0.119 10.093 13.055 -0.3812 -2.1821 1.0509 26216TIP3 OH235221 1.646 2.102 12.683 0.2944 0.3226 0.3720 26216TIP3 H135222 1.603 2.111 12.768 0.7607 1.4158 0.5001 26216TIP3 H235223 1.734 2.071 12.703 -0.1880 -1.3220 0.1431 26217TIP3 OH235224 10.152 7.383 12.479 0.0780 0.1488 0.2031 26217TIP3 H135225 10.094 7.410 12.408 -0.3516 0.6526 0.7378 26217TIP3 H235226 10.184 7.465 12.518 -0.2291 -0.1058 1.0194 26218TIP3 OH235227 1.976 5.765 1.786 0.1373 -0.7363 -0.3653 26218TIP3 H135228 2.015 5.710 1.854 1.4662 -1.1188 -1.3832 26218TIP3 H235229 1.882 5.751 1.795 0.2406 -0.3346 1.7300 26219TIP3 OH235230 5.537 2.384 3.708 0.1191 -0.0783 -0.4832 26219TIP3 H135231 5.598 2.394 3.635 0.4689 -0.9586 -0.3335 26219TIP3 H235232 5.472 2.452 3.695 2.1291 2.1405 0.3880 26220TIP3 OH235233 9.439 10.919 3.844 -0.3389 0.0728 0.2980 26220TIP3 H135234 9.394 11.003 3.853 0.6894 0.6608 0.0974 26220TIP3 H235235 9.444 10.905 3.749 -2.2418 -1.1929 0.3422 26221TIP3 OH235236 7.530 11.564 1.410 0.0197 -0.1154 0.2418 26221TIP3 H135237 7.592 11.610 1.354 0.5350 -1.4732 -0.3428 26221TIP3 H235238 7.482 11.506 1.350 -0.4606 -0.5045 0.9848 26222TIP3 OH235239 2.787 3.684 12.994 -0.2562 -0.5252 0.1502 26222TIP3 H135240 2.826 3.756 12.945 -0.6366 2.4851 3.7621 26222TIP3 H235241 2.859 3.648 13.045 -0.5916 -0.8005 0.4399 26223TIP3 OH235242 3.129 8.948 11.940 0.0845 -0.0704 -0.4541 26223TIP3 H135243 3.185 8.970 11.866 -0.6205 -0.2859 -1.0594 26223TIP3 H235244 3.040 8.963 11.909 -0.1692 1.9999 1.0499 26224TIP3 OH235245 6.519 8.403 3.956 0.0427 -1.0008 -0.4353 26224TIP3 H135246 6.456 8.471 3.981 0.4761 -0.6975 -0.1714 26224TIP3 H235247 6.499 8.329 4.014 -0.8343 -1.3316 -1.1345 26225TIP3 OH235248 1.714 2.467 4.588 0.0506 -0.3460 0.0133 26225TIP3 H135249 1.777 2.472 4.516 0.2444 1.8263 0.2800 26225TIP3 H235250 1.765 2.485 4.666 -0.5158 -0.7767 0.4897 26226TIP3 OH235251 7.090 2.697 12.549 -0.6708 0.3240 0.1057 26226TIP3 H135252 7.044 2.643 12.614 0.4127 0.9903 1.4874 26226TIP3 H235253 7.183 2.683 12.568 -0.2606 -0.4793 -2.1894 26227TIP3 OH235254 4.891 0.571 0.679 -0.4428 -0.0238 0.1581 26227TIP3 H135255 4.828 0.518 0.728 1.7596 -1.4066 1.6836 26227TIP3 H235256 4.873 0.661 0.706 -2.3674 -0.2346 -0.2515 26228TIP3 OH235257 9.034 3.247 12.287 0.2679 0.2638 0.1697 26228TIP3 H135258 8.979 3.273 12.214 -0.4373 -0.0902 0.5555 26228TIP3 H235259 9.106 3.309 12.287 2.1794 -1.6815 -2.8938 26229TIP3 OH235260 7.561 3.366 3.234 -0.0233 -0.6067 0.2442 26229TIP3 H135261 7.564 3.386 3.327 0.8810 2.1367 -0.2822 26229TIP3 H235262 7.653 3.368 3.206 -0.3475 -0.6626 -0.8587 26230TIP3 OH235263 6.349 10.322 13.441 -0.0558 0.5429 0.2066 26230TIP3 H135264 6.406 10.248 13.420 0.4266 1.2200 -0.9676 26230TIP3 H235265 6.322 10.356 13.356 -0.1144 1.8348 0.7168 26231TIP3 OH235266 2.404 6.805 1.739 -0.4763 -0.1260 0.7076 26231TIP3 H135267 2.405 6.865 1.664 0.2558 -0.2924 0.5807 26231TIP3 H235268 2.462 6.845 1.803 -1.0849 0.0041 1.1828 26232TIP3 OH235269 3.798 3.284 1.220 0.4797 0.5459 -0.2180 26232TIP3 H135270 3.893 3.297 1.227 0.7235 -1.5445 1.1695 26232TIP3 H235271 3.761 3.350 1.279 1.0193 1.5260 -0.9339 26233TIP3 OH235272 7.137 11.468 3.811 -0.3614 -0.0577 -0.0568 26233TIP3 H135273 7.180 11.552 3.801 0.1809 -0.3255 -0.0066 26233TIP3 H235274 7.173 11.414 3.741 0.6119 -0.7770 0.9604 26234TIP3 OH235275 3.621 8.818 4.402 -0.0033 -0.1033 -0.4609 26234TIP3 H135276 3.689 8.871 4.361 -0.3960 1.7847 1.1554 26234TIP3 H235277 3.541 8.838 4.353 0.2839 -1.0982 -1.3618 26235TIP3 OH235278 0.436 0.365 13.250 -0.0688 0.2041 -0.5789 26235TIP3 H135279 0.449 0.407 13.335 -1.0180 -0.9316 0.1450 26235TIP3 H235280 0.406 0.277 13.271 1.2952 -0.6701 -2.0712 26236TIP3 OH235281 9.237 0.244 13.025 0.0663 0.5977 0.0273 26236TIP3 H135282 9.207 0.323 13.070 -0.8464 0.5197 -0.4099 26236TIP3 H235283 9.242 0.178 13.094 -0.0640 0.8071 0.2404 26237TIP3 OH235284 7.504 11.096 13.053 -0.3886 -0.0016 0.6039 26237TIP3 H135285 7.578 11.036 13.051 0.8527 1.4699 0.5917 26237TIP3 H235286 7.437 11.054 12.999 0.9198 -0.7620 -0.4815 26238TIP3 OH235287 9.911 8.860 1.166 0.3359 -0.1783 0.5737 26238TIP3 H135288 9.816 8.847 1.170 0.4755 -1.6271 -0.0423 26238TIP3 H235289 9.932 8.907 1.246 -0.8850 0.0716 0.7720 26239TIP3 OH235290 0.596 0.433 10.070 1.1282 -0.2461 -0.0215 26239TIP3 H135291 0.536 0.443 9.997 1.1599 -1.5320 -0.2428 26239TIP3 H235292 0.675 0.481 10.043 0.7579 0.1673 -0.3763 26240TIP3 OH235293 10.714 3.143 12.451 -0.7220 0.2799 -0.1635 26240TIP3 H135294 10.714 3.082 12.524 0.3908 0.4035 -0.0371 26240TIP3 H235295 10.670 3.096 12.380 0.8638 -1.0259 -0.3403 26241TIP3 OH235296 6.809 8.340 5.265 0.6174 0.9202 -0.2621 26241TIP3 H135297 6.810 8.413 5.327 0.7852 0.6469 0.0631 26241TIP3 H235298 6.837 8.379 5.182 0.1909 1.3294 -0.2134 26242TIP3 OH235299 8.056 5.771 2.680 0.1213 0.6357 -0.0439 26242TIP3 H135300 8.107 5.851 2.669 -0.5874 1.2287 0.9141 26242TIP3 H235301 8.122 5.701 2.684 0.7038 0.9931 -2.0324 26243TIP3 OH235302 0.592 8.168 1.995 -0.3777 -0.3665 0.3870 26243TIP3 H135303 0.595 8.247 2.050 -2.0275 -0.0399 0.0643 26243TIP3 H235304 0.545 8.104 2.049 0.0252 -0.7841 0.2375 26244TIP3 OH235305 1.588 3.412 3.434 0.2343 0.1684 -0.0390 26244TIP3 H135306 1.500 3.449 3.445 0.3338 0.3542 0.1330 26244TIP3 H235307 1.647 3.486 3.450 0.3976 0.3110 -1.1877 26245TIP3 OH235308 6.859 5.321 0.940 -0.0345 0.2193 -0.4112 26245TIP3 H135309 6.817 5.383 0.879 0.1199 1.0138 0.2744 26245TIP3 H235310 6.874 5.372 1.019 -1.2353 -1.0978 0.7093 26246TIP3 OH235311 8.432 10.289 4.572 -0.1690 0.4158 0.3209 26246TIP3 H135312 8.372 10.341 4.626 -0.4528 1.3841 -0.9040 26246TIP3 H235313 8.391 10.285 4.486 0.2933 -1.0991 0.1462 26247TIP3 OH235314 3.716 8.975 3.759 -0.3758 -0.6075 -0.3415 26247TIP3 H135315 3.778 9.031 3.712 0.0943 -0.6337 0.2434 26247TIP3 H235316 3.730 8.888 3.723 -0.2761 -0.5610 -0.4156 26248TIP3 OH235317 6.324 6.519 0.446 -0.1091 0.0532 0.0824 26248TIP3 H135318 6.331 6.427 0.420 -0.6784 0.0128 0.0547 26248TIP3 H235319 6.323 6.567 0.363 1.8877 0.2351 0.1143 26249TIP3 OH235320 2.160 7.364 2.078 -0.7929 0.2732 0.6922 26249TIP3 H135321 2.230 7.301 2.060 0.8792 2.2858 -0.2273 26249TIP3 H235322 2.080 7.316 2.058 0.4935 -1.0093 -1.8612 26250TIP3 OH235323 10.466 4.590 3.260 -0.1843 -0.4538 -0.1053 26250TIP3 H135324 10.495 4.548 3.179 0.8593 -2.0616 1.0448 26250TIP3 H235325 10.376 4.618 3.242 0.5331 0.6482 -2.3156 26251TIP3 OH235326 11.427 3.965 2.389 -0.3151 0.0061 0.0969 26251TIP3 H135327 11.401 3.886 2.436 -1.6288 -0.2413 -0.9946 26251TIP3 H235328 11.521 3.974 2.408 -0.6925 -0.3126 2.3570 26252TIP3 OH235329 10.022 9.419 0.662 -0.1548 0.3368 -0.2316 26252TIP3 H135330 10.004 9.331 0.629 1.9609 0.7060 -2.6712 26252TIP3 H235331 10.093 9.405 0.726 0.0930 0.2445 -0.5229 26253TIP3 OH235332 8.807 11.087 4.330 -0.0641 -0.4243 -0.3540 26253TIP3 H135333 8.893 11.054 4.352 -1.0297 -0.9138 3.3518 26253TIP3 H235334 8.813 11.181 4.345 -0.2803 -0.5307 0.4381 26254TIP3 OH235335 0.072 0.725 12.768 -0.4023 0.4330 -0.1549 26254TIP3 H135336 0.148 0.667 12.775 -0.1121 0.9126 0.8524 26254TIP3 H235337 -0.003 0.668 12.789 -0.2656 0.0893 -0.5936 26255TIP3 OH235338 3.402 8.815 2.349 0.0895 -0.2175 0.5322 26255TIP3 H135339 3.441 8.788 2.266 -0.7381 0.8402 -0.2106 26255TIP3 H235340 3.477 8.835 2.405 0.6374 -0.1386 -0.2206 26256TIP3 OH235341 7.537 0.481 13.233 -0.1288 0.3698 -0.2921 26256TIP3 H135342 7.575 0.395 13.250 -0.6496 0.1221 -0.3899 26256TIP3 H235343 7.603 0.526 13.179 0.8031 0.5753 0.9701 26257TIP3 OH235344 7.463 8.036 2.465 -0.3703 1.0211 -0.2691 26257TIP3 H135345 7.372 8.038 2.492 -0.1922 1.9378 0.2964 26257TIP3 H235346 7.491 7.945 2.480 -0.4756 1.3190 2.0364 26258TIP3 OH235347 0.824 2.544 0.790 -0.6526 -0.0310 -0.0441 26258TIP3 H135348 0.755 2.591 0.836 -1.8329 0.3836 -2.0807 26258TIP3 H235349 0.785 2.459 0.770 -0.0945 -0.2747 -0.1013 26259TIP3 OH235350 2.197 9.386 9.950 0.6885 -0.0219 -0.1546 26259TIP3 H135351 2.162 9.472 9.930 -0.6397 -0.8488 -1.7036 26259TIP3 H235352 2.192 9.338 9.866 2.5925 -1.2083 0.3350 26260TIP3 OH235353 3.356 9.853 2.547 -0.1483 0.3810 -0.6057 26260TIP3 H135354 3.286 9.878 2.488 -0.5207 -0.3011 -0.4664 26260TIP3 H235355 3.425 9.819 2.490 -0.5904 -0.4694 -0.6401 26261TIP3 OH235356 3.312 2.189 4.476 -0.4550 -0.2199 -0.3540 26261TIP3 H135357 3.290 2.266 4.423 0.0095 -0.8347 -1.4649 26261TIP3 H235358 3.408 2.185 4.474 -0.4628 -0.6264 0.0040 26262TIP3 OH235359 8.583 9.822 12.595 0.0268 -0.0445 -0.3340 26262TIP3 H135360 8.540 9.737 12.593 0.2898 -0.1683 -1.2306 26262TIP3 H235361 8.585 9.846 12.688 -0.9171 -0.5621 -0.1745 26263TIP3 OH235362 7.467 10.306 11.785 -0.3946 0.0930 -0.0968 26263TIP3 H135363 7.489 10.310 11.878 -0.5146 1.3025 -0.0948 26263TIP3 H235364 7.402 10.236 11.779 1.6220 -1.9011 0.2550 26264TIP3 OH235365 7.583 7.530 1.620 -0.3832 -0.3777 0.2162 26264TIP3 H135366 7.678 7.519 1.616 -0.1252 0.6506 2.2540 26264TIP3 H235367 7.551 7.482 1.544 1.7074 -1.2983 -0.1769 26265TIP3 OH235368 4.196 5.300 4.340 0.4771 -0.1182 0.8860 26265TIP3 H135369 4.114 5.265 4.306 -0.2282 0.7755 1.6261 26265TIP3 H235370 4.231 5.354 4.268 0.6710 -0.8862 0.3961 26266TIP3 OH235371 11.136 6.992 4.299 -0.4120 0.5196 -0.2628 26266TIP3 H135372 11.055 7.009 4.347 0.1185 0.7862 0.5579 26266TIP3 H235373 11.138 7.059 4.231 -0.8802 0.5091 -0.2901 26267TIP3 OH235374 7.614 4.261 1.039 0.0096 -0.4490 -1.1165 26267TIP3 H135375 7.623 4.166 1.044 1.4125 -0.4151 -2.3609 26267TIP3 H235376 7.618 4.290 1.130 -0.5140 -1.5846 -0.7157 26268TIP3 OH235377 5.624 3.726 9.593 -0.0967 0.2646 -0.1237 26268TIP3 H135378 5.597 3.807 9.549 0.6554 0.4863 -0.1973 26268TIP3 H235379 5.675 3.679 9.528 1.0225 0.5923 0.4781 26269TIP3 OH235380 6.875 9.040 1.602 0.3182 -0.0620 -0.2789 26269TIP3 H135381 6.940 8.973 1.581 0.6915 0.3740 -0.5248 26269TIP3 H235382 6.890 9.060 1.694 0.2320 -0.2891 -0.2153 26270TIP3 OH235383 8.450 6.069 11.836 -0.1551 -0.2240 0.0090 26270TIP3 H135384 8.358 6.095 11.839 -0.1225 0.0120 -0.8158 26270TIP3 H235385 8.458 6.018 11.755 0.6044 0.4396 -0.3521 26271TIP3 OH235386 7.955 2.047 2.903 -0.2643 -0.3501 0.1403 26271TIP3 H135387 7.999 1.962 2.909 -0.8041 -0.7000 -0.5894 26271TIP3 H235388 8.022 2.111 2.926 0.1747 -0.9682 0.6231 26272TIP3 OH235389 9.084 1.148 4.056 -0.0166 -0.0667 0.0452 26272TIP3 H135390 9.156 1.117 4.001 1.4413 -0.6387 2.1504 26272TIP3 H235391 9.057 1.230 4.015 1.5926 -0.0163 -1.0361 26273TIP3 OH235392 6.687 6.938 1.340 -0.3252 0.2598 0.5472 26273TIP3 H135393 6.631 6.928 1.263 -0.3101 0.2485 0.5378 26273TIP3 H235394 6.766 6.886 1.320 -0.8615 -0.8065 1.1088 26274TIP3 OH235395 3.115 9.041 13.554 -0.3692 0.1870 -0.4665 26274TIP3 H135396 3.187 8.993 13.514 0.9312 2.1833 -0.6569 26274TIP3 H235397 3.038 9.016 13.502 0.6395 -0.0068 -1.9318 26275TIP3 OH235398 9.280 6.360 2.174 0.5171 0.0010 -0.3150 26275TIP3 H135399 9.317 6.439 2.134 -2.2591 0.9732 -1.2085 26275TIP3 H235400 9.188 6.382 2.190 0.3208 -2.1202 2.0782 26276TIP3 OH235401 6.512 2.837 12.376 0.3786 0.5063 -0.3610 26276TIP3 H135402 6.425 2.877 12.380 -1.1500 -2.4317 -1.0730 26276TIP3 H235403 6.540 2.833 12.467 -1.0465 -0.0420 0.0918 26277TIP3 OH235404 7.318 1.873 11.687 -0.4917 0.2741 0.1188 26277TIP3 H135405 7.283 1.803 11.633 -0.1509 1.4240 -1.6678 26277TIP3 H235406 7.246 1.935 11.696 -0.1142 0.7712 -0.2410 26278TIP3 OH235407 7.267 8.010 0.299 -0.3909 -0.1934 0.1518 26278TIP3 H135408 7.189 8.026 0.246 -0.0589 1.3869 0.0907 26278TIP3 H235409 7.340 8.034 0.242 0.1744 -1.6314 0.2153 26279TIP3 OH235410 8.158 7.237 3.702 -0.0018 0.0279 0.4475 26279TIP3 H135411 8.172 7.233 3.797 0.5423 -1.8574 0.3448 26279TIP3 H235412 8.066 7.215 3.691 -0.4065 1.5618 0.5786 26280TIP3 OH235413 5.239 4.220 9.597 -0.3458 -0.9445 -0.0529 26280TIP3 H135414 5.163 4.277 9.587 -0.2560 -1.0367 -1.3295 26280TIP3 H235415 5.299 4.246 9.528 0.7597 -0.9422 0.8729 26281TIP3 OH235416 9.290 0.948 10.901 -0.2620 0.1969 0.5135 26281TIP3 H135417 9.229 0.897 10.954 0.5518 1.8349 3.2385 26281TIP3 H235418 9.236 0.983 10.830 -2.1835 0.3600 1.9562 26282TIP3 OH235419 0.088 8.241 0.382 -0.0609 0.4184 -0.2957 26282TIP3 H135420 0.134 8.308 0.433 -1.6701 0.8722 0.6154 26282TIP3 H235421 0.037 8.291 0.318 0.2745 -0.0561 -0.9491 26283TIP3 OH235422 7.543 8.868 1.254 0.0081 -0.4505 -0.1139 26283TIP3 H135423 7.554 8.833 1.166 0.2256 -2.1199 0.5310 26283TIP3 H235424 7.543 8.963 1.243 -2.5532 -0.5722 -2.2368 26284TIP3 OH235425 4.651 10.164 0.491 0.1735 0.0883 0.2936 26284TIP3 H135426 4.556 10.155 0.500 -0.0086 0.8377 -0.6900 26284TIP3 H235427 4.676 10.222 0.564 -0.1548 0.0660 0.4251 26285TIP3 OH235428 7.958 0.164 4.608 0.2392 0.5726 0.3476 26285TIP3 H135429 7.981 0.100 4.541 -0.4838 0.9688 -0.3040 26285TIP3 H235430 8.021 0.236 4.595 0.6500 0.2796 0.6715 26286TIP3 OH235431 5.846 1.622 3.337 0.4910 0.3777 0.4257 26286TIP3 H135432 5.840 1.567 3.415 2.4750 -2.1548 -1.0798 26286TIP3 H235433 5.758 1.659 3.328 -0.5087 -1.2834 2.4106 26287TIP3 OH235434 3.320 7.860 1.340 -0.5987 -0.5995 -0.8329 26287TIP3 H135435 3.259 7.905 1.282 -1.2337 -0.4975 -0.1046 26287TIP3 H235436 3.291 7.769 1.339 -2.0262 -0.2193 1.0301 26288TIP3 OH235437 4.669 8.593 1.551 -0.1421 -0.0295 0.0964 26288TIP3 H135438 4.675 8.546 1.468 0.0743 0.1964 -0.0156 26288TIP3 H235439 4.730 8.666 1.542 -0.6287 0.3949 0.1860 26289TIP3 OH235440 6.675 4.183 3.079 0.1815 -0.0635 -0.6757 26289TIP3 H135441 6.588 4.206 3.110 0.4472 0.4507 -0.2822 26289TIP3 H235442 6.693 4.097 3.116 0.9612 1.0208 1.6324 26290TIP3 OH235443 6.394 9.327 2.810 0.0412 -0.1536 0.0586 26290TIP3 H135444 6.480 9.318 2.850 -0.0876 -0.3412 0.2967 26290TIP3 H235445 6.411 9.364 2.723 0.3742 -0.3708 0.0319 26291TIP3 OH235446 9.133 4.771 4.845 -0.1824 -0.0477 0.0002 26291TIP3 H135447 9.050 4.763 4.796 0.3208 0.5012 -0.9801 26291TIP3 H235448 9.169 4.855 4.816 1.2537 -0.7998 -0.4297 26292TIP3 OH235449 5.188 6.033 4.519 0.0824 -0.4973 -0.0967 26292TIP3 H135450 5.192 5.942 4.549 0.4980 -0.0313 1.3282 26292TIP3 H235451 5.162 6.027 4.427 -3.4450 -1.9091 0.8296 26293TIP3 OH235452 3.179 4.084 0.000 0.6732 0.7018 -0.3951 26293TIP3 H135453 3.230 4.004 0.013 -0.9330 -0.3908 -0.5820 26293TIP3 H235454 3.245 4.153 -0.008 2.0808 -0.3406 1.3391 26294TIP3 OH235455 8.739 4.183 3.577 -0.3347 -0.1278 0.5682 26294TIP3 H135456 8.718 4.270 3.544 1.3563 -0.1026 -0.5742 26294TIP3 H235457 8.662 4.130 3.557 -0.4216 0.5350 -1.0075 26295TIP3 OH235458 5.931 1.268 12.822 -0.1325 0.4792 -0.3620 26295TIP3 H135459 5.875 1.242 12.895 -0.8480 1.6773 -0.4681 26295TIP3 H235460 5.990 1.194 12.810 -0.6166 -0.1218 0.8223 26296TIP3 OH235461 9.074 10.462 2.046 -0.6226 -0.5062 0.0265 26296TIP3 H135462 9.137 10.526 2.013 -0.6841 -0.8217 -0.7206 26296TIP3 H235463 9.011 10.452 1.975 -0.4449 -1.6162 0.0073 26297TIP3 OH235464 7.179 10.802 12.400 0.2127 -0.1996 -0.6092 26297TIP3 H135465 7.111 10.768 12.460 -1.5787 1.9769 -1.2836 26297TIP3 H235466 7.203 10.726 12.347 -1.3983 -1.1689 -0.0421 26298TIP3 OH235467 3.340 -0.012 3.539 0.3523 -0.6377 0.4200 26298TIP3 H135468 3.252 -0.034 3.509 0.1344 0.0181 0.5726 26298TIP3 H235469 3.330 0.069 3.589 1.1384 -0.2057 -0.1011 26299TIP3 OH235470 10.106 4.492 0.351 0.2216 -0.4387 0.2142 26299TIP3 H135471 10.053 4.568 0.376 2.4700 2.5928 -3.0415 26299TIP3 H235472 10.185 4.499 0.405 1.1251 0.6548 -1.1605 26300TIP3 OH235473 6.707 10.346 3.653 -0.1854 -0.3792 0.0690 26300TIP3 H135474 6.619 10.320 3.628 -0.0439 -1.1149 0.3183 26300TIP3 H235475 6.698 10.386 3.739 -0.4893 0.9708 -0.5719 26301TIP3 OH235476 6.420 6.026 4.102 0.3013 -0.3488 0.8710 26301TIP3 H135477 6.425 6.001 4.194 0.0612 0.9849 1.2625 26301TIP3 H235478 6.334 5.994 4.073 0.1680 -0.3281 1.2438 26302TIP3 OH235479 6.012 2.740 4.047 0.0569 0.5268 0.6244 26302TIP3 H135480 5.993 2.717 3.956 0.9704 1.7629 0.0885 26302TIP3 H235481 5.977 2.667 4.098 1.2363 -1.1426 -0.8352 26303TIP3 OH235482 1.690 9.875 10.061 0.1135 0.0145 0.0696 26303TIP3 H135483 1.758 9.820 10.102 -0.4025 -0.3801 0.4012 26303TIP3 H235484 1.615 9.869 10.120 0.1632 1.3851 0.3116 26304TIP3 OH235485 6.304 9.752 5.009 0.2032 0.4924 -0.3580 26304TIP3 H135486 6.223 9.744 4.959 -0.7819 0.3408 1.1901 26304TIP3 H235487 6.300 9.840 5.048 0.2757 0.1134 0.5344 26305TIP3 OH235488 6.880 2.443 10.233 0.1222 -0.1699 0.1494 26305TIP3 H135489 6.894 2.527 10.190 -0.8116 0.4910 1.0703 26305TIP3 H235490 6.895 2.461 10.326 1.6156 -1.4486 0.1913 26306TIP3 OH235491 7.139 4.757 11.566 0.2940 0.4745 -0.3817 26306TIP3 H135492 7.106 4.830 11.619 2.1682 0.7143 0.5284 26306TIP3 H235493 7.177 4.800 11.489 -1.1859 0.2175 -1.2990 26307TIP3 OH235494 11.417 10.696 9.887 -0.4652 -0.1243 -0.3846 26307TIP3 H135495 11.389 10.608 9.914 0.8454 -0.8378 -1.2149 26307TIP3 H235496 11.508 10.702 9.918 -1.2562 1.9431 1.8763 26308TIP3 OH235497 10.405 0.273 2.307 -0.1100 -0.3159 0.8259 26308TIP3 H135498 10.401 0.268 2.212 3.5524 0.0522 0.4985 26308TIP3 H235499 10.404 0.182 2.336 -0.5429 -0.4563 0.3717 26309TIP3 OH235500 1.798 4.444 13.307 0.1836 0.6206 -0.2515 26309TIP3 H135501 1.719 4.426 13.257 0.0698 0.0151 0.1388 26309TIP3 H235502 1.870 4.418 13.250 0.0714 0.3270 -0.2584 26310TIP3 OH235503 6.853 4.738 0.945 -0.1638 -0.6442 0.5013 26310TIP3 H135504 6.831 4.659 0.897 1.8570 -0.1592 -1.4031 26310TIP3 H235505 6.794 4.805 0.911 0.1005 -0.6974 -0.0733 26311TIP3 OH235506 1.204 3.782 3.456 -0.5661 -0.0412 -0.0356 26311TIP3 H135507 1.249 3.739 3.383 -0.0007 -0.3673 0.4960 26311TIP3 H235508 1.271 3.840 3.495 -1.9192 3.2912 -2.2144 26312TIP3 OH235509 1.631 11.512 1.508 -0.2464 0.2229 0.0549 26312TIP3 H135510 1.638 11.605 1.491 0.9756 -0.2495 -2.4655 26312TIP3 H235511 1.538 11.497 1.522 -0.5199 1.7464 0.0243 26313TIP3 OH235512 7.453 9.703 12.874 0.4929 -0.1030 0.8674 26313TIP3 H135513 7.383 9.742 12.927 -0.8791 -0.2506 -0.7512 26313TIP3 H235514 7.456 9.611 12.901 0.8017 0.1460 1.6912 26314TIP3 OH235515 9.072 1.140 2.691 -0.4744 -0.3781 0.6175 26314TIP3 H135516 9.128 1.216 2.680 0.9882 -1.4493 0.3305 26314TIP3 H235517 9.084 1.114 2.782 0.6813 -1.4716 0.1777 26315TIP3 OH235518 5.109 11.604 0.604 -0.0054 -0.1908 0.7127 26315TIP3 H135519 5.102 11.607 0.699 -0.8637 1.0209 0.6361 26315TIP3 H235520 5.059 11.526 0.579 -0.9994 0.2824 1.1744 26316TIP3 OH235521 7.854 11.210 10.670 -0.2757 0.0414 0.2299 26316TIP3 H135522 7.799 11.274 10.715 -1.4891 -0.6958 -0.1528 26316TIP3 H235523 7.858 11.135 10.729 -0.6119 -0.3420 -0.2239 26317TIP3 OH235524 2.238 9.411 2.506 -0.2889 0.7024 0.1761 26317TIP3 H135525 2.317 9.449 2.544 0.0189 0.3877 -0.1470 26317TIP3 H235526 2.214 9.470 2.435 -0.4758 0.9192 0.4171 26318TIP3 OH235527 1.397 0.340 9.709 0.2722 0.1151 -0.5683 26318TIP3 H135528 1.342 0.404 9.663 1.8302 0.5485 -1.9288 26318TIP3 H235529 1.382 0.359 9.801 -1.0773 0.8829 -0.9063 26319TIP3 OH235530 6.396 2.143 13.541 -0.8959 -0.4055 -0.2431 26319TIP3 H135531 6.312 2.178 13.512 -0.2922 1.0674 -0.2712 26319TIP3 H235532 6.461 2.199 13.500 0.0565 -0.0745 1.6035 26320TIP3 OH235533 1.177 3.732 0.983 0.4994 0.5336 -0.2570 26320TIP3 H135534 1.229 3.653 0.968 2.5668 1.7346 0.0795 26320TIP3 H235535 1.141 3.721 1.071 2.5042 0.7916 0.6643 26321TIP3 OH235536 4.447 9.885 10.310 -0.4248 -0.4130 -0.2485 26321TIP3 H135537 4.384 9.874 10.239 -0.7128 -0.4710 0.0128 26321TIP3 H235538 4.399 9.934 10.377 -1.4340 -3.4253 1.4485 26322TIP3 OH235539 2.312 0.874 13.514 0.2577 -0.7042 0.3290 26322TIP3 H135540 2.379 0.935 13.544 1.1288 -1.0420 -0.8267 26322TIP3 H235541 2.229 0.912 13.543 0.8282 0.6677 0.2298 26323TIP3 OH235542 0.794 7.891 12.166 -0.0572 1.1124 0.2385 26323TIP3 H135543 0.858 7.961 12.153 0.0681 0.7862 -1.1010 26323TIP3 H235544 0.722 7.933 12.213 -0.1280 2.2403 -0.8225 26324TIP3 OH235545 5.762 2.625 4.472 0.1226 -0.0237 0.2057 26324TIP3 H135546 5.841 2.586 4.511 0.8165 -0.3560 -1.4574 26324TIP3 H235547 5.744 2.571 4.396 -3.3709 -1.7124 1.9666 26325TIP3 OH235548 5.769 2.981 4.907 -0.3255 -1.1997 0.0882 26325TIP3 H135549 5.728 2.941 4.983 -0.9886 0.1164 0.4494 26325TIP3 H235550 5.721 3.063 4.893 0.9838 -0.5017 -0.6001 26326TIP3 OH235551 9.655 8.083 0.444 0.2223 0.2290 0.2995 26326TIP3 H135552 9.587 8.020 0.470 -1.2774 1.3488 -0.7169 26326TIP3 H235553 9.607 8.152 0.399 2.2511 0.2006 -2.0972 26327TIP3 OH235554 9.485 2.765 9.883 -0.5406 -0.0278 0.6039 26327TIP3 H135555 9.438 2.809 9.813 -1.8258 -0.0598 1.4203 26327TIP3 H235556 9.473 2.821 9.959 1.6091 0.4736 0.6213 26328TIP3 OH235557 10.863 6.552 12.192 0.7064 0.0344 -0.2920 26328TIP3 H135558 10.866 6.620 12.259 -1.8871 1.0990 -1.1267 26328TIP3 H235559 10.852 6.599 12.110 0.7471 -1.3455 -1.1235 26329TIP3 OH235560 2.549 2.984 5.203 -0.1114 -0.0515 -0.0556 26329TIP3 H135561 2.508 2.904 5.171 1.1139 0.3510 -2.9284 26329TIP3 H235562 2.479 3.030 5.249 -1.5674 -1.5401 -0.6926 26330TIP3 OH235563 11.438 3.296 2.663 -0.3703 0.3404 0.1081 26330TIP3 H135564 11.481 3.308 2.747 1.0887 -0.7031 -0.4393 26330TIP3 H235565 11.346 3.277 2.685 0.4234 -2.2359 1.6313 26331TIP3 OH235566 11.556 4.790 11.864 -0.4790 0.2027 -0.2874 26331TIP3 H135567 11.544 4.723 11.932 1.0750 0.7393 0.5837 26331TIP3 H235568 11.470 4.800 11.824 -0.8500 -2.0224 -0.1837 26332TIP3 OH235569 8.588 3.629 13.378 0.0707 -0.0625 0.5621 26332TIP3 H135570 8.558 3.623 13.469 -0.7746 -0.2503 0.2702 26332TIP3 H235571 8.630 3.715 13.373 1.1741 -0.5177 1.4361 26333TIP3 OH235572 9.976 2.352 3.813 -0.3504 0.3604 0.2308 26333TIP3 H135573 10.006 2.382 3.899 1.6614 -2.0100 0.4887 26333TIP3 H235574 10.027 2.402 3.750 -2.6347 2.9355 0.2342 26334TIP3 OH235575 8.179 11.063 11.069 -0.1615 0.6477 -0.2436 26334TIP3 H135576 8.169 10.971 11.095 0.1952 0.3797 -1.0385 26334TIP3 H235577 8.245 11.098 11.129 1.5193 -0.2684 -1.4776 26335TIP3 OH235578 9.952 6.701 9.278 -0.4959 -0.5675 -0.0185 26335TIP3 H135579 9.884 6.769 9.275 -0.7731 -0.8675 -0.8780 26335TIP3 H235580 9.953 6.665 9.190 0.3712 -0.9809 0.1489 26336TIP3 OH235581 1.888 9.620 3.719 -0.5764 -0.2672 0.1918 26336TIP3 H135582 1.880 9.683 3.647 0.4965 1.2426 1.3140 26336TIP3 H235583 1.867 9.535 3.679 0.2553 0.4571 -1.9520 26337TIP3 OH235584 2.679 8.489 12.687 -0.3303 0.0173 0.4460 26337TIP3 H135585 2.758 8.503 12.740 -0.6621 2.6854 0.3790 26337TIP3 H235586 2.627 8.568 12.700 -1.6538 -0.3993 -1.7870 26338TIP3 OH235587 10.373 4.762 11.698 -0.1965 0.3694 0.1394 26338TIP3 H135588 10.329 4.828 11.645 -1.0537 0.5717 1.0605 26338TIP3 H235589 10.402 4.811 11.776 1.8817 0.2929 -0.5253 26339TIP3 OH235590 2.846 6.883 3.921 -0.1237 -0.0102 0.3953 26339TIP3 H135591 2.803 6.834 3.991 0.8681 -0.4170 0.7534 26339TIP3 H235592 2.936 6.896 3.953 0.7890 -1.4766 -1.3986 26340TIP3 OH235593 6.088 10.288 0.317 -0.7426 0.3506 0.1647 26340TIP3 H135594 6.121 10.298 0.406 -1.8958 1.2363 0.5225 26340TIP3 H235595 6.045 10.372 0.298 -1.6277 -0.2834 -0.7257 26341TIP3 OH235596 7.976 8.856 5.245 0.1228 0.4825 -0.3272 26341TIP3 H135597 7.902 8.837 5.303 0.2253 1.9739 0.3315 26341TIP3 H235598 7.936 8.891 5.165 0.0521 -0.3513 -0.6719 26342TIP3 OH235599 3.258 5.139 11.391 -0.2481 -0.1949 0.5422 26342TIP3 H135600 3.331 5.192 11.422 -1.9101 2.7383 -0.1725 26342TIP3 H235601 3.212 5.113 11.471 0.2088 0.0430 0.8867 26343TIP3 OH235602 7.993 11.502 3.773 0.1176 0.0103 0.3557 26343TIP3 H135603 8.030 11.543 3.695 1.4888 1.5344 1.7663 26343TIP3 H235604 8.059 11.513 3.841 0.2705 -3.8664 1.0982 26344TIP3 OH235605 3.723 11.504 4.141 -0.0162 -0.6872 0.1386 26344TIP3 H135606 3.643 11.506 4.194 -0.2219 0.3501 -0.1824 26344TIP3 H235607 3.793 11.484 4.203 -0.6260 -2.7963 0.2477 26345TIP3 OH235608 3.399 10.816 5.261 -0.6060 0.0897 -0.5123 26345TIP3 H135609 3.466 10.883 5.246 0.6985 -0.5929 1.6433 26345TIP3 H235610 3.320 10.866 5.282 0.1902 0.9881 0.4967 26346TIP3 OH235611 11.558 7.752 1.884 -0.9889 -0.1045 -0.4587 26346TIP3 H135612 11.471 7.719 1.863 -1.5642 1.4143 -0.5903 26346TIP3 H235613 11.609 7.736 1.805 -1.5643 0.3276 -0.9308 26347TIP3 OH235614 4.770 8.253 5.180 0.3522 0.3621 -0.1449 26347TIP3 H135615 4.710 8.228 5.109 1.0779 1.7657 -1.2991 26347TIP3 H235616 4.856 8.257 5.139 1.3159 -1.5500 1.4814 26348TIP3 OH235617 5.441 6.988 9.345 0.1220 -0.4638 -0.0301 26348TIP3 H135618 5.490 6.925 9.399 0.1349 -0.4449 -0.0197 26348TIP3 H235619 5.410 6.937 9.270 -1.1750 -0.8370 0.7367 26349TIP3 OH235620 4.443 5.737 5.099 -1.1548 -0.0960 -0.0444 26349TIP3 H135621 4.403 5.821 5.119 -0.5459 0.0715 0.4931 26349TIP3 H235622 4.369 5.677 5.090 -1.5625 0.3717 0.1275 26350TIP3 OH235623 5.345 7.455 2.862 0.4698 -0.1939 0.1314 26350TIP3 H135624 5.253 7.463 2.889 0.9699 1.5440 1.4608 26350TIP3 H235625 5.380 7.387 2.921 -0.3777 -2.4152 -1.7503 26351TIP3 OH235626 3.879 0.290 3.154 0.0207 0.2946 0.4136 26351TIP3 H135627 3.790 0.307 3.184 -0.8260 -1.9483 -0.6311 26351TIP3 H235628 3.895 0.358 3.088 -0.7906 0.8877 0.8082 26352TIP3 OH235629 7.362 8.536 13.363 -0.5094 0.0440 0.2484 26352TIP3 H135630 7.394 8.464 13.308 0.2315 -0.1408 0.8980 26352TIP3 H235631 7.269 8.517 13.376 -0.6862 0.0849 -0.9127 26353TIP3 OH235632 3.695 3.651 12.879 -0.3430 0.0629 -0.4902 26353TIP3 H135633 3.779 3.697 12.880 0.3618 -1.1627 -0.6409 26353TIP3 H235634 3.711 3.570 12.929 -1.0795 -0.7506 -1.5128 26354TIP3 OH235635 4.172 9.655 13.394 0.3941 -0.6049 0.7219 26354TIP3 H135636 4.182 9.750 13.399 1.3760 -0.6787 0.3817 26354TIP3 H235637 4.254 9.624 13.355 -0.5013 -1.4528 -0.5780 26355TIP3 OH235638 0.686 2.636 1.795 -0.2238 -0.2023 0.4684 26355TIP3 H135639 0.713 2.575 1.863 -0.9708 -1.5208 -0.3853 26355TIP3 H235640 0.754 2.705 1.797 0.7720 -1.1678 1.2837 26356TIP3 OH235641 10.445 7.538 12.167 0.1416 0.2672 0.0976 26356TIP3 H135642 10.442 7.453 12.123 0.5689 0.3461 -0.0918 26356TIP3 H235643 10.359 7.547 12.209 -0.2223 0.1205 -0.5978 26357TIP3 OH235644 9.361 5.015 13.320 -0.0492 0.5502 0.2336 26357TIP3 H135645 9.298 4.943 13.332 -1.0231 1.6093 1.9365 26357TIP3 H235646 9.447 4.973 13.328 -0.5856 -0.5074 0.6713 26358TIP3 OH235647 11.568 2.709 2.468 0.7183 -0.2011 -0.1606 26358TIP3 H135648 11.600 2.697 2.379 0.4913 -0.7871 -0.1656 26358TIP3 H235649 11.547 2.621 2.498 -0.5806 0.1320 -0.0362 26359TIP3 OH235650 1.885 11.528 9.778 -0.2670 -0.1176 0.0088 26359TIP3 H135651 1.803 11.574 9.763 -0.7722 -0.7625 0.6596 26359TIP3 H235652 1.858 11.440 9.805 0.6567 -0.7080 -0.8971 26360TIP3 OH235653 5.547 9.744 0.408 -0.2259 0.1708 0.5390 26360TIP3 H135654 5.520 9.724 0.498 -1.3483 2.2243 0.7270 26360TIP3 H235655 5.586 9.831 0.414 2.5568 -0.8953 -0.5192 26361TIP3 OH235656 7.943 8.551 2.432 0.2998 0.4682 0.4783 26361TIP3 H135657 8.032 8.585 2.442 0.1001 0.9350 0.7224 26361TIP3 H235658 7.931 8.541 2.338 1.3199 -1.5440 0.5113 26362TIP3 OH235659 7.316 5.205 12.277 -0.0398 0.2832 -0.1116 26362TIP3 H135660 7.306 5.277 12.215 -0.8402 0.3614 0.0986 26362TIP3 H235661 7.408 5.180 12.269 -0.2965 -0.2519 -1.9301 26363TIP3 OH235662 5.763 9.635 13.613 0.4410 -0.0217 0.1384 26363TIP3 H135663 5.771 9.709 13.552 2.0301 -0.7031 -0.5546 26363TIP3 H235664 5.673 9.606 13.604 0.1125 1.1199 -0.4383 26364TIP3 OH235665 4.500 4.828 12.200 0.1416 -0.6599 -0.3412 26364TIP3 H135666 4.432 4.829 12.133 0.0614 3.6120 -0.4613 26364TIP3 H235667 4.582 4.831 12.151 0.2027 -0.7202 -0.2427 26365TIP3 OH235668 6.908 9.123 4.032 0.2745 0.2469 -0.3378 26365TIP3 H135669 6.878 9.034 4.050 1.7237 -1.1308 -3.8284 26365TIP3 H235670 6.861 9.178 4.095 -2.4423 -2.6962 0.4288 26366TIP3 OH235671 0.894 2.679 10.560 -0.0568 -0.7562 -0.0873 26366TIP3 H135672 0.886 2.734 10.638 -0.1497 -0.6657 -0.1608 26366TIP3 H235673 0.988 2.665 10.549 -0.0326 -0.5909 -0.0836 26367TIP3 OH235674 4.640 0.407 11.911 0.4068 -0.9218 0.1791 26367TIP3 H135675 4.672 0.367 11.992 0.1029 -0.3857 0.5762 26367TIP3 H235676 4.604 0.491 11.939 -3.5804 -2.3833 0.2524 26368TIP3 OH235677 7.698 9.011 1.035 -0.2597 0.7334 0.2813 26368TIP3 H135678 7.650 9.069 0.976 -0.8094 0.7226 0.7036 26368TIP3 H235679 7.670 8.923 1.011 -0.3664 0.7203 0.4462 26369TIP3 OH235680 5.321 7.100 9.774 0.5626 -0.0105 0.1852 26369TIP3 H135681 5.254 7.083 9.708 -1.6083 -0.6417 2.3817 26369TIP3 H235682 5.383 7.028 9.765 -0.3103 -0.7003 -0.4722 26370TIP3 OH235683 3.728 4.472 1.928 -0.2366 -0.1231 0.1796 26370TIP3 H135684 3.712 4.566 1.926 -1.2525 -0.2912 -1.2314 26370TIP3 H235685 3.794 4.460 1.996 0.0863 1.6307 0.2168 26371TIP3 OH235686 5.478 2.832 2.391 -0.5656 -0.1255 -0.2658 26371TIP3 H135687 5.404 2.780 2.362 -2.2360 2.7138 -1.5837 26371TIP3 H235688 5.452 2.863 2.479 -0.7824 0.5150 -0.5481 26372TIP3 OH235689 3.320 11.248 2.686 -0.4247 0.2660 -0.0082 26372TIP3 H135690 3.334 11.182 2.754 0.0148 -1.2493 -1.5029 26372TIP3 H235691 3.351 11.330 2.725 -1.0000 -0.3872 1.9000 26373TIP3 OH235692 7.134 4.145 4.295 0.8366 -0.1637 0.0500 26373TIP3 H135693 7.125 4.193 4.213 0.5249 -1.3444 -0.6410 26373TIP3 H235694 7.044 4.131 4.324 0.9641 2.4441 1.9785 26374TIP3 OH235695 9.520 11.579 12.531 0.6713 -0.0989 0.0465 26374TIP3 H135696 9.434 11.595 12.571 -0.3984 -1.1397 -1.6729 26374TIP3 H235697 9.583 11.603 12.598 -0.9859 0.0488 1.6209 26375TIP3 OH235698 9.570 3.052 1.990 0.2235 0.1887 -0.6532 26375TIP3 H135699 9.553 2.961 2.011 -0.5100 0.5085 0.2362 26375TIP3 H235700 9.517 3.069 1.912 0.6689 -0.2486 -1.0479 26376TIP3 OH235701 1.888 2.390 4.380 -0.1202 -0.4974 0.4962 26376TIP3 H135702 1.977 2.426 4.372 0.1822 -0.7654 2.2903 26376TIP3 H235703 1.889 2.312 4.325 -0.0090 0.7582 -1.4089 26377TIP3 OH235704 9.550 4.977 4.198 -0.2206 -0.4335 -0.4427 26377TIP3 H135705 9.553 5.015 4.286 5.0348 -0.7800 -0.1555 26377TIP3 H235706 9.554 5.053 4.139 0.7886 -0.2967 -0.2034 26378TIP3 OH235707 4.010 4.570 12.408 0.3488 0.1847 -0.1389 26378TIP3 H135708 4.099 4.559 12.443 -0.0309 -1.5118 0.4015 26378TIP3 H235709 3.964 4.491 12.436 -0.5320 -0.3939 -2.8531 26379TIP3 OH235710 3.615 6.132 3.006 1.0681 0.2463 -0.4563 26379TIP3 H135711 3.668 6.083 2.943 0.0754 0.4661 -1.5129 26379TIP3 H235712 3.524 6.113 2.980 0.6141 -0.0037 1.2032 26380TIP3 OH235713 3.547 2.510 4.199 0.1678 0.2692 0.4784 26380TIP3 H135714 3.461 2.552 4.208 -0.1020 -0.6566 2.8723 26380TIP3 H235715 3.536 2.451 4.124 -0.6311 1.6310 -0.5146 26381TIP3 OH235716 7.232 0.067 3.693 0.8744 0.1240 0.5610 26381TIP3 H135717 7.201 0.154 3.720 -0.7146 -0.1699 -0.1934 26381TIP3 H235718 7.313 0.084 3.645 -0.8238 1.5473 -2.0167 26382TIP3 OH235719 1.957 3.236 0.639 -0.0319 -0.2460 0.3836 26382TIP3 H135720 2.022 3.166 0.637 -0.5256 -0.7642 1.4100 26382TIP3 H235721 1.901 3.219 0.563 1.6191 0.8414 -1.1573 26383TIP3 OH235722 3.108 8.983 3.723 -0.2774 0.6666 0.4610 26383TIP3 H135723 3.150 9.069 3.730 -0.7851 0.8781 1.0397 26383TIP3 H235724 3.125 8.955 3.633 1.4015 0.5819 0.7636 26384TIP3 OH235725 9.654 5.826 4.112 0.1268 0.5618 0.0250 26384TIP3 H135726 9.666 5.809 4.019 0.2867 -0.7367 0.2716 26384TIP3 H235727 9.742 5.846 4.144 0.0322 1.2873 -0.1410 26385TIP3 OH235728 2.192 1.474 4.715 0.5054 -0.3667 0.5401 26385TIP3 H135729 2.262 1.535 4.691 -0.8414 0.8003 -0.6051 26385TIP3 H235730 2.182 1.419 4.638 -1.0655 0.7139 -0.0830 26386TIP3 OH235731 7.789 7.427 0.804 0.4094 -0.7333 -0.4931 26386TIP3 H135732 7.836 7.497 0.759 1.0064 -0.7796 0.0604 26386TIP3 H235733 7.830 7.346 0.773 2.0637 -0.7263 1.4461 26387TIP3 OH235734 1.350 0.564 2.472 0.0585 0.6663 -0.0552 26387TIP3 H135735 1.385 0.640 2.425 0.0854 0.2606 -0.6937 26387TIP3 H235736 1.427 0.526 2.515 0.0361 1.0257 0.3132 26388TIP3 OH235737 10.599 10.268 11.539 -0.1622 -0.3623 -0.3492 26388TIP3 H135738 10.525 10.222 11.500 -0.9358 0.0026 0.6468 26388TIP3 H235739 10.605 10.350 11.491 -0.1327 -0.5705 -0.7084 26389TIP3 OH235740 0.142 7.733 11.586 0.2131 0.2547 -0.1648 26389TIP3 H135741 0.190 7.776 11.657 1.1504 -0.2211 -0.4877 26389TIP3 H235742 0.110 7.652 11.625 1.0859 -0.2099 -0.3691 26390TIP3 OH235743 6.435 4.459 3.355 -0.1150 0.7588 -0.0761 26390TIP3 H135744 6.452 4.382 3.301 0.3690 1.0522 -0.3514 26390TIP3 H235745 6.340 4.460 3.366 -0.0616 -0.3980 0.7169 26391TIP3 OH235746 10.167 7.334 2.053 -0.0305 -0.0944 -0.2313 26391TIP3 H135747 10.167 7.382 1.970 1.8942 -0.4469 -0.4709 26391TIP3 H235748 10.132 7.248 2.031 -0.6585 0.1932 -0.4047 26392TIP3 OH235749 8.211 7.607 11.629 -0.3781 -0.0303 0.4933 26392TIP3 H135750 8.158 7.561 11.564 -1.4263 0.6650 0.8357 26392TIP3 H235751 8.181 7.572 11.713 -0.2819 0.3627 0.6891 26393TIP3 OH235752 1.028 10.923 3.681 0.2046 -0.3079 -0.2296 26393TIP3 H135753 1.033 11.009 3.638 -0.5380 1.0731 2.2593 26393TIP3 H235754 0.934 10.904 3.686 0.3774 -1.6658 -1.3728 26394TIP3 OH235755 3.936 10.249 0.480 -0.3003 0.1903 0.4048 26394TIP3 H135756 3.983 10.330 0.463 1.5426 -1.0377 -0.6073 26394TIP3 H235757 3.914 10.215 0.393 -0.6781 -0.6124 0.8021 26395TIP3 OH235758 9.433 8.343 11.833 0.3071 -0.0236 -0.0956 26395TIP3 H135759 9.486 8.316 11.908 0.8003 1.7501 0.2375 26395TIP3 H235760 9.490 8.401 11.783 -1.4100 2.3497 0.5299 26396TIP3 OH235761 4.930 3.364 12.987 0.1424 0.5888 0.6998 26396TIP3 H135762 4.854 3.309 13.003 0.7100 0.1044 1.8684 26396TIP3 H235763 4.899 3.432 12.927 -0.6504 -0.8118 -0.5409 26397TIP3 OH235764 8.464 6.442 1.476 -0.2202 0.1631 -0.4114 26397TIP3 H135765 8.477 6.349 1.458 -0.8442 -0.3268 1.5166 26397TIP3 H235766 8.539 6.467 1.531 0.5535 1.1177 -1.8142 26398TIP3 OH235767 4.260 0.926 3.218 -0.4638 0.2568 0.5775 26398TIP3 H135768 4.271 0.831 3.209 -1.5647 0.1070 0.6175 26398TIP3 H235769 4.324 0.951 3.284 -0.9499 -0.6544 1.4246 26399TIP3 OH235770 10.792 3.537 1.651 0.1416 -0.0482 -0.1324 26399TIP3 H135771 10.864 3.529 1.714 -1.3185 2.4583 2.0800 26399TIP3 H235772 10.774 3.631 1.648 -2.2781 -0.4845 -1.4927 26400TIP3 OH235773 8.555 7.926 3.136 -0.2354 -0.6717 0.3898 26400TIP3 H135774 8.586 7.996 3.078 -1.5347 -0.3155 0.0875 26400TIP3 H235775 8.633 7.873 3.153 0.7054 0.6477 0.3536 26401TIP3 OH235776 6.437 0.775 9.182 0.5151 -0.4436 0.2432 26401TIP3 H135777 6.440 0.837 9.109 -0.7592 1.0867 1.4167 26401TIP3 H235778 6.411 0.692 9.143 0.6848 0.1288 -1.1434 26402TIP3 OH235779 7.098 6.894 0.189 -0.0735 -0.7885 0.5582 26402TIP3 H135780 7.058 6.861 0.269 -1.3394 -1.2708 -0.2389 26402TIP3 H235781 7.058 6.842 0.119 -1.1970 1.5338 -0.6507 26403TIP3 OH235782 5.875 4.939 1.697 0.1740 -0.1711 0.2310 26403TIP3 H135783 5.952 4.882 1.695 -0.6909 -1.4291 1.7237 26403TIP3 H235784 5.861 4.958 1.789 -0.9599 0.5348 -0.0666 26404TIP3 OH235785 5.791 4.814 3.233 -0.1342 -0.4413 -0.2466 26404TIP3 H135786 5.719 4.778 3.181 -0.0165 -1.1523 0.0635 26404TIP3 H235787 5.758 4.817 3.322 -0.2457 0.5340 -0.3172 26405TIP3 OH235788 10.058 0.330 2.238 -0.0161 -0.2667 -0.4036 26405TIP3 H135789 10.127 0.340 2.172 -0.4111 0.0117 -0.7775 26405TIP3 H235790 10.001 0.261 2.203 -0.6374 0.3930 -0.7139 26406TIP3 OH235791 5.852 10.266 12.477 1.0274 -0.2080 0.0196 26406TIP3 H135792 5.903 10.252 12.557 0.6316 -0.6362 0.2090 26406TIP3 H235793 5.823 10.357 12.483 1.0908 -0.2051 0.3195 26407TIP3 OH235794 1.497 5.975 3.272 0.0105 0.4430 -0.7287 26407TIP3 H135795 1.416 5.937 3.238 0.2408 -0.5769 -0.1851 26407TIP3 H235796 1.484 6.070 3.264 -2.4368 0.4645 1.9688 26408TIP3 OH235797 4.467 0.206 2.578 0.3058 -0.1076 -0.5109 26408TIP3 H135798 4.468 0.178 2.670 -1.3696 0.7059 -0.2227 26408TIP3 H235799 4.426 0.133 2.531 -2.1437 0.8703 -0.0510 26409TIP3 OH235800 8.610 7.445 0.388 -0.0115 0.2889 0.5190 26409TIP3 H135801 8.596 7.524 0.439 0.3834 0.7982 -0.1403 26409TIP3 H235802 8.525 7.400 0.388 -0.5791 1.3209 -0.0972 26410TIP3 OH235803 9.647 0.201 8.890 0.2769 0.0763 -0.3605 26410TIP3 H135804 9.719 0.155 8.935 -0.1658 -2.4776 -2.0749 26410TIP3 H235805 9.568 0.174 8.937 0.1084 -0.1712 -0.7773 26411TIP3 OH235806 6.003 9.602 2.469 -0.3669 -0.1361 0.7923 26411TIP3 H135807 5.954 9.671 2.424 0.5099 0.5257 0.8196 26411TIP3 H235808 5.954 9.522 2.451 -1.2597 0.4471 0.5305 26412TIP3 OH235809 3.900 2.183 10.040 0.1150 0.4338 0.3387 26412TIP3 H135810 3.875 2.095 10.065 1.7812 0.2828 1.6755 26412TIP3 H235811 3.989 2.193 10.073 -0.0351 2.6279 0.2366 26413TIP3 OH235812 8.766 4.801 0.240 -0.3980 0.1939 -0.3427 26413TIP3 H135813 8.808 4.716 0.249 0.4214 0.8018 2.4860 26413TIP3 H235814 8.831 4.863 0.274 -0.9335 2.0197 -2.4134 26414TIP3 OH235815 4.778 4.932 2.045 0.1699 0.3555 -0.6867 26414TIP3 H135816 4.697 4.888 2.020 0.4146 -1.5481 1.4826 26414TIP3 H235817 4.827 4.943 1.964 -1.8340 0.6924 -1.9004 26415TIP3 OH235818 3.792 9.564 11.985 -0.3007 0.1098 -0.2664 26415TIP3 H135819 3.854 9.491 11.983 1.9652 1.9214 0.3881 26415TIP3 H235820 3.806 9.610 11.902 -1.0564 0.3545 -0.2724 26416TIP3 OH235821 9.672 8.733 3.503 -0.8128 0.2177 -0.0972 26416TIP3 H135822 9.671 8.646 3.463 -0.3169 -0.2699 0.9141 26416TIP3 H235823 9.762 8.763 3.492 -0.5355 -0.1467 1.1070 26417TIP3 OH235824 4.471 10.333 12.852 -0.1947 -0.2428 -0.3682 26417TIP3 H135825 4.456 10.290 12.936 -2.6838 0.1457 -0.5440 26417TIP3 H235826 4.441 10.269 12.787 -0.8746 0.4970 -0.7967 26418TIP3 OH235827 5.678 5.367 3.098 -0.0190 0.6825 -0.1079 26418TIP3 H135828 5.712 5.410 3.019 0.0835 -0.4124 -0.6862 26418TIP3 H235829 5.583 5.373 3.089 -0.1556 -2.0464 -1.9250 26419TIP3 OH235830 3.636 5.355 2.966 -0.0681 0.5828 -0.0391 26419TIP3 H135831 3.623 5.330 2.874 -2.0274 0.2833 0.2689 26419TIP3 H235832 3.576 5.298 3.015 1.5927 0.1031 1.5507 26420TIP3 OH235833 10.222 1.895 4.373 0.3024 0.3765 -0.3727 26420TIP3 H135834 10.135 1.924 4.343 -0.6384 -0.6693 1.2416 26420TIP3 H235835 10.207 1.807 4.408 2.2389 -0.2503 -1.0126 26421TIP3 OH235836 0.946 3.792 2.065 0.3375 0.1021 0.1405 26421TIP3 H135837 0.992 3.773 1.983 0.1223 -0.9700 0.2630 26421TIP3 H235838 0.854 3.801 2.039 0.5716 2.2501 -0.1054 26422TIP3 OH235839 2.935 0.905 10.232 -0.1284 0.5047 -0.0434 26422TIP3 H135840 2.892 0.971 10.286 1.0420 0.8359 0.5278 26422TIP3 H235841 2.931 0.939 10.143 0.5004 1.3781 0.2533 26423TIP3 OH235842 1.665 0.780 1.313 0.0283 -0.4864 -0.7276 26423TIP3 H135843 1.576 0.747 1.302 0.3100 -0.8375 -2.1364 26423TIP3 H235844 1.698 0.736 1.391 -1.6306 1.0347 0.9207 26424TIP3 OH235845 6.794 8.057 13.258 -0.2457 0.4669 -0.2438 26424TIP3 H135846 6.713 8.012 13.236 0.2245 -0.5284 -0.0097 26424TIP3 H235847 6.817 8.024 13.345 -0.4861 2.0395 0.4430 26425TIP3 OH235848 4.146 3.761 4.106 -0.1659 -0.0363 0.1176 26425TIP3 H135849 4.132 3.748 4.012 2.0278 -3.4571 0.0765 26425TIP3 H235850 4.241 3.762 4.116 -0.3216 -1.0421 2.3787 26426TIP3 OH235851 8.729 3.137 12.751 -0.0742 0.3301 -0.6840 26426TIP3 H135852 8.779 3.167 12.676 0.3481 1.0996 -0.1138 26426TIP3 H235853 8.773 3.058 12.781 -1.5276 -1.2806 -2.5506 26427TIP3 OH235854 7.036 7.449 0.696 -0.7986 0.1938 -0.2104 26427TIP3 H135855 6.984 7.375 0.664 0.1824 -0.5637 -0.0809 26427TIP3 H235856 7.045 7.433 0.790 -0.4379 0.3984 -0.2100 26428TIP3 OH235857 10.825 8.082 3.500 -0.1867 -0.4884 0.1469 26428TIP3 H135858 10.913 8.084 3.461 0.4288 -1.4630 1.4242 26428TIP3 H235859 10.790 7.996 3.475 -0.2706 -0.6188 0.7130 26429TIP3 OH235860 6.402 2.265 12.255 -0.0913 0.5910 -0.0927 26429TIP3 H135861 6.455 2.268 12.335 -0.5590 1.0416 0.2094 26429TIP3 H235862 6.348 2.187 12.265 -0.3707 0.8142 0.1843 26430TIP3 OH235863 3.435 4.204 3.470 -0.4297 0.1491 -0.0453 26430TIP3 H135864 3.439 4.115 3.435 1.8197 1.0097 -2.2883 26430TIP3 H235865 3.526 4.224 3.493 -1.3338 0.8027 3.5573 26431TIP3 OH235866 7.250 8.554 1.977 -0.2826 -0.4542 -0.2725 26431TIP3 H135867 7.314 8.515 1.917 0.1188 0.2909 -0.3365 26431TIP3 H235868 7.201 8.616 1.923 -1.0066 -0.9555 -0.1996 26432TIP3 OH235869 1.182 1.521 3.937 -0.7266 -0.1555 0.1605 26432TIP3 H135870 1.277 1.518 3.921 -0.1571 3.6265 1.6045 26432TIP3 H235871 1.164 1.446 3.993 1.9733 0.3842 1.9402 26433TIP3 OH235872 8.704 5.744 5.054 -0.5215 -0.4106 -0.4724 26433TIP3 H135873 8.647 5.820 5.044 -0.2831 -0.2206 -0.4026 26433TIP3 H235874 8.648 5.677 5.094 -0.8075 -0.3651 -0.7934 26434TIP3 OH235875 2.652 7.843 3.743 -0.0808 -0.2740 -0.4515 26434TIP3 H135876 2.715 7.779 3.776 0.8303 0.4164 -0.7838 26434TIP3 H235877 2.623 7.891 3.820 -0.1944 -0.5940 -0.2966 26435TIP3 OH235878 9.234 3.060 3.878 0.2927 -0.2690 0.0378 26435TIP3 H135879 9.265 3.140 3.835 -0.5092 -1.0610 -2.1151 26435TIP3 H235880 9.313 3.009 3.895 0.5045 -0.9166 -2.5956 26436TIP3 OH235881 2.494 0.670 0.664 -0.0133 -0.2091 -0.1870 26436TIP3 H135882 2.498 0.760 0.696 0.1061 -0.1427 -0.3792 26436TIP3 H235883 2.529 0.676 0.575 -0.2793 -0.3970 -0.3052 26437TIP3 OH235884 4.012 10.518 0.550 -0.5057 -0.7607 -0.5193 26437TIP3 H135885 4.042 10.596 0.503 -0.6232 1.0665 2.2494 26437TIP3 H235886 3.919 10.534 0.566 -0.3626 -1.0672 0.7318 26438TIP3 OH235887 6.817 8.359 0.857 0.2481 0.4056 0.4021 26438TIP3 H135888 6.762 8.322 0.926 0.2862 0.6120 0.5450 26438TIP3 H235889 6.901 8.315 0.867 0.6736 1.3889 1.3508 26439TIP3 OH235890 5.049 4.860 10.759 0.2530 0.0169 0.0047 26439TIP3 H135891 5.100 4.788 10.722 0.2853 1.0405 -2.1118 26439TIP3 H235892 5.073 4.861 10.852 -1.2736 -3.9339 0.6419 26440TIP3 OH235893 4.257 2.992 12.196 0.9113 -0.0032 0.2691 26440TIP3 H135894 4.343 2.981 12.237 0.1655 0.9367 2.1852 26440TIP3 H235895 4.253 3.085 12.172 1.1084 -0.4158 -1.5131 26441TIP3 OH235896 10.787 3.545 0.657 0.0856 -0.3592 -0.2650 26441TIP3 H135897 10.704 3.555 0.705 -0.5892 0.5887 -1.5696 26441TIP3 H235898 10.792 3.451 0.639 -1.7073 -0.2365 -1.7730 26442TIP3 OH235899 2.942 6.839 11.810 -0.0973 0.2318 -0.3353 26442TIP3 H135900 2.971 6.902 11.744 -0.7370 -1.1065 -1.9364 26442TIP3 H235901 3.012 6.774 11.813 -0.4470 -0.1381 -0.2609 26443TIP3 OH235902 0.344 8.646 1.918 0.2273 -0.4701 0.0661 26443TIP3 H135903 0.376 8.656 1.828 0.9679 1.9813 0.5145 26443TIP3 H235904 0.423 8.653 1.972 -0.3193 -0.9800 0.9467 26444TIP3 OH235905 6.341 7.167 1.993 0.4008 -0.1741 0.0871 26444TIP3 H135906 6.273 7.189 2.056 -0.7982 -1.4140 -0.7153 26444TIP3 H235907 6.394 7.246 1.985 -1.4277 1.1061 0.1225 26445TIP3 OH235908 7.407 11.344 10.647 0.5877 0.0777 0.3727 26445TIP3 H135909 7.418 11.438 10.659 -0.0578 0.7326 -3.0588 26445TIP3 H235910 7.436 11.327 10.557 -0.2209 -2.8498 0.5361 26446TIP3 OH235911 10.984 7.866 10.049 -0.3131 -0.1770 -0.1700 26446TIP3 H135912 11.009 7.776 10.068 0.9100 0.7015 2.9135 26446TIP3 H235913 10.891 7.861 10.026 -0.5956 -2.0992 1.1891 26447TIP3 OH235914 3.939 2.140 4.479 -0.5751 0.5781 0.0893 26447TIP3 H135915 3.919 2.232 4.463 -0.1304 1.0791 2.1361 26447TIP3 H235916 3.900 2.121 4.564 0.5880 -0.7139 0.3739 26448TIP3 OH235917 9.169 3.048 2.097 0.1358 0.2169 0.5729 26448TIP3 H135918 9.173 3.103 2.175 0.2600 0.3825 0.4502 26448TIP3 H235919 9.184 2.959 2.130 -1.3701 0.0862 0.9568 26449TIP3 OH235920 6.311 7.920 1.440 0.0321 0.9289 -0.0875 26449TIP3 H135921 6.382 7.984 1.445 -0.5571 1.6153 -0.2964 26449TIP3 H235922 6.296 7.893 1.531 1.1311 0.1201 -0.1269 26450TIP3 OH235923 11.351 0.893 10.931 -0.2122 0.5791 0.2346 26450TIP3 H135924 11.383 0.963 10.874 -0.0667 -0.6025 -1.2099 26450TIP3 H235925 11.311 0.830 10.871 1.8149 -1.7558 1.1394 26451TIP3 OH235926 2.613 5.538 4.927 -0.4215 -0.1820 0.3345 26451TIP3 H135927 2.689 5.482 4.947 -1.2504 -1.1426 0.8741 26451TIP3 H235928 2.539 5.478 4.926 -1.2126 0.7824 0.0098 26452TIP3 OH235929 6.359 1.792 2.597 0.5141 -0.6432 -0.0557 26452TIP3 H135930 6.294 1.724 2.579 -2.3463 0.7258 3.6480 26452TIP3 H235931 6.315 1.874 2.572 2.0218 0.1581 -0.1829 26453TIP3 OH235932 4.287 1.519 2.075 0.4085 -0.0730 -0.2354 26453TIP3 H135933 4.228 1.447 2.052 0.4432 0.1237 -0.9768 26453TIP3 H235934 4.375 1.483 2.060 0.7572 -1.4831 3.9358 26454TIP3 OH235935 6.991 4.105 3.537 0.4342 0.0240 0.1259 26454TIP3 H135936 6.924 4.173 3.537 -1.0654 -1.3845 0.1169 26454TIP3 H235937 6.942 4.023 3.546 2.1829 -1.0529 0.3431 26455TIP3 OH235938 8.208 10.213 3.499 -0.1342 -0.2649 0.5708 26455TIP3 H135939 8.188 10.214 3.592 -0.5305 -0.8942 0.4985 26455TIP3 H235940 8.304 10.218 3.495 -0.0108 -1.6696 1.0673 26456TIP3 OH235941 10.102 2.443 1.175 0.2296 -0.2954 0.6448 26456TIP3 H135942 10.012 2.413 1.185 0.6378 -1.2770 1.6393 26456TIP3 H235943 10.137 2.443 1.265 0.0229 4.0929 0.9387 26457TIP3 OH235944 3.174 5.252 1.931 -0.2982 -0.1878 -0.3849 26457TIP3 H135945 3.254 5.277 1.885 -0.1307 -0.0747 -0.0363 26457TIP3 H235946 3.195 5.169 1.973 -0.1864 0.1151 0.1579 26458TIP3 OH235947 6.179 4.413 2.418 -0.0566 0.6431 -0.5502 26458TIP3 H135948 6.227 4.496 2.424 1.4196 -0.2446 3.1594 26458TIP3 H235949 6.097 4.429 2.465 0.6121 -0.1157 0.9639 26459TIP3 OH235950 1.362 5.823 2.767 0.1256 -0.2647 -0.2919 26459TIP3 H135951 1.316 5.786 2.842 0.7677 0.7082 0.6105 26459TIP3 H235952 1.300 5.816 2.694 0.2464 -3.1216 -0.1982 26460TIP3 OH235953 7.943 0.991 11.827 0.5282 -0.0708 0.2323 26460TIP3 H135954 7.862 1.042 11.816 0.0960 -0.5105 1.2463 26460TIP3 H235955 7.914 0.900 11.822 1.3204 -0.2493 -1.7355 26461TIP3 OH235956 4.901 4.035 2.992 0.0282 0.2180 0.1437 26461TIP3 H135957 4.943 4.083 3.063 0.1418 -1.4527 1.2811 26461TIP3 H235958 4.829 4.092 2.963 1.0474 1.6816 0.3936 26462TIP3 OH235959 6.090 4.157 12.955 -0.3579 0.8793 -0.5282 26462TIP3 H135960 6.015 4.167 12.897 -1.6729 -0.6331 0.7853 26462TIP3 H235961 6.161 4.125 12.899 -1.7934 -1.2864 -1.2567 26463TIP3 OH235962 2.738 10.238 3.110 -0.2782 0.1240 -0.0655 26463TIP3 H135963 2.751 10.289 3.030 -0.0932 1.9085 1.0395 26463TIP3 H235964 2.643 10.229 3.117 -0.2557 -1.0356 -1.0596 26464TIP3 OH235965 7.322 3.130 0.213 -0.4890 -0.2619 -0.3415 26464TIP3 H135966 7.370 3.168 0.287 2.0859 1.3822 -2.6803 26464TIP3 H235967 7.256 3.195 0.192 0.9880 0.9372 -1.5111 26465TIP3 OH235968 7.583 6.638 3.217 -0.3178 -0.2817 0.7915 26465TIP3 H135969 7.624 6.557 3.245 0.4941 -1.1498 -2.5519 26465TIP3 H235970 7.640 6.707 3.251 -0.2405 -1.0874 2.4320 26466TIP3 OH235971 10.641 8.126 2.454 0.1881 -0.1169 -0.1781 26466TIP3 H135972 10.608 8.215 2.463 -0.5540 -0.3487 -0.4831 26466TIP3 H235973 10.656 8.115 2.360 -1.1385 -0.7816 -0.3414 26467TIP3 OH235974 0.051 1.777 1.917 -0.2722 -0.3476 0.0499 26467TIP3 H135975 -0.039 1.808 1.929 -0.7777 -0.8526 -1.9758 26467TIP3 H235976 0.066 1.717 1.989 -0.9553 0.9704 1.3475 26468TIP3 OH235977 1.483 0.824 11.728 0.8131 0.8786 -0.4235 26468TIP3 H135978 1.480 0.794 11.637 -0.2450 -0.5880 0.0497 26468TIP3 H235979 1.553 0.772 11.768 0.0240 0.1199 0.0224 26469TIP3 OH235980 10.231 2.519 3.814 0.0231 0.5425 -0.5417 26469TIP3 H135981 10.173 2.588 3.848 -1.0431 -1.1798 1.3740 26469TIP3 H235982 10.307 2.522 3.873 -1.7679 -2.3589 2.2505 26470TIP3 OH235983 10.418 9.391 1.554 -0.0590 -0.0148 -0.3113 26470TIP3 H135984 10.506 9.388 1.516 0.6781 -0.9600 1.3558 26470TIP3 H235985 10.425 9.340 1.635 -1.6988 1.4003 0.7838 26471TIP3 OH235986 3.272 10.697 2.179 -0.2924 0.0601 0.0907 26471TIP3 H135987 3.276 10.790 2.203 1.3216 0.1038 -0.2467 26471TIP3 H235988 3.236 10.654 2.256 -0.1043 0.8441 0.6291 26472TIP3 OH235989 11.542 7.356 12.001 -0.7911 -0.1050 -0.4215 26472TIP3 H135990 11.474 7.399 11.950 -1.1152 -0.5666 -0.3930 26472TIP3 H235991 11.511 7.360 12.092 -0.6821 -0.1306 -0.3825 26473TIP3 OH235992 9.847 8.824 1.797 0.1330 -0.0237 0.3502 26473TIP3 H135993 9.907 8.749 1.800 -1.2047 -1.1028 2.9574 26473TIP3 H235994 9.886 8.888 1.856 -0.1513 0.2102 0.2863 26474TIP3 OH235995 6.553 0.088 2.322 0.1592 -0.2526 -0.0470 26474TIP3 H135996 6.503 0.166 2.299 -2.6050 -1.3326 1.6875 26474TIP3 H235997 6.610 0.117 2.394 -0.5658 0.2824 0.3301 26475TIP3 OH235998 9.545 7.496 12.710 0.5677 -0.2741 0.6348 26475TIP3 H135999 9.546 7.569 12.647 1.7543 -2.1728 -1.6802 26475TIP3 H236000 9.463 7.508 12.757 0.4538 2.2406 -0.0114 26476TIP3 OH236001 2.145 3.166 13.290 -0.1700 -0.1833 0.6739 26476TIP3 H136002 2.229 3.120 13.289 0.2925 0.6254 1.3664 26476TIP3 H236003 2.144 3.213 13.207 -0.3261 -0.8526 0.2836 26477TIP3 OH236004 4.305 6.743 4.770 0.3413 -0.5392 -0.6231 26477TIP3 H136005 4.348 6.716 4.851 1.8979 0.0761 -1.2119 26477TIP3 H236006 4.211 6.736 4.789 0.6358 0.6604 1.6111 26478TIP3 OH236007 6.451 5.128 10.283 0.3770 -0.3218 0.1861 26478TIP3 H136008 6.396 5.162 10.212 0.6570 2.2534 1.1111 26478TIP3 H236009 6.476 5.205 10.333 1.2412 -1.9292 2.3695 26479TIP3 OH236010 4.999 8.236 1.227 -0.0840 -0.2462 0.3198 26479TIP3 H136011 4.974 8.328 1.222 -0.5240 -0.2599 1.7299 26479TIP3 H236012 4.961 8.196 1.149 0.4266 0.8273 -0.5009 26480TIP3 OH236013 7.629 9.342 12.801 -0.1820 -0.4730 0.6935 26480TIP3 H136014 7.671 9.256 12.810 -1.2399 -0.9282 1.6711 26480TIP3 H236015 7.562 9.328 12.734 1.1885 0.2556 -0.8817 26481TIP3 OH236016 4.774 5.645 3.018 -0.0374 -0.0673 0.4270 26481TIP3 H136017 4.742 5.712 2.957 0.3822 0.8381 1.1797 26481TIP3 H236018 4.721 5.657 3.097 0.2145 -0.4617 0.6581 26482TIP3 OH236019 8.923 5.289 9.227 -0.1856 -0.6323 -0.7431 26482TIP3 H136020 8.982 5.287 9.152 -1.4517 1.5472 -1.8959 26482TIP3 H236021 8.960 5.353 9.286 -0.9058 0.1202 -1.0828 26483TIP3 OH236022 10.288 8.247 0.749 0.1527 0.4853 -0.0249 26483TIP3 H136023 10.370 8.200 0.761 -0.5817 -0.6977 0.6266 26483TIP3 H236024 10.245 8.201 0.677 -0.2714 0.5846 0.1588 26484TIP3 OH236025 8.016 7.225 0.978 0.3965 -0.9296 -0.7615 26484TIP3 H136026 8.017 7.206 0.884 2.4285 -1.6286 -0.6473 26484TIP3 H236027 8.063 7.308 0.985 -0.7215 -0.3093 -0.4383 26485TIP3 OH236028 10.138 9.511 11.181 -1.0604 0.2969 -0.3883 26485TIP3 H136029 10.121 9.602 11.156 -0.5840 0.4883 -0.0200 26485TIP3 H236030 10.167 9.469 11.100 -2.8286 0.0635 -0.9493 26486TIP3 OH236031 5.732 2.621 2.658 0.0605 0.3314 0.2285 26486TIP3 H136032 5.785 2.625 2.737 1.3472 -1.5180 -0.4636 26486TIP3 H236033 5.783 2.566 2.598 -1.6032 0.3727 -1.3021 26487TIP3 OH236034 1.533 3.187 3.603 0.3305 -0.1646 -0.8689 26487TIP3 H136035 1.547 3.276 3.569 1.1894 0.1154 0.1600 26487TIP3 H236036 1.438 3.174 3.598 -0.0043 1.4357 0.4372 26488TIP3 OH236037 8.376 4.840 3.928 -0.3868 0.3087 -0.4813 26488TIP3 H136038 8.395 4.859 4.020 -1.8231 -0.2449 -0.0445 26488TIP3 H236039 8.424 4.908 3.879 0.4743 0.5510 0.6539 26489TIP3 OH236040 0.142 7.578 13.324 -0.2057 -0.0439 -0.5825 26489TIP3 H136041 0.190 7.541 13.398 -1.5818 -1.0631 -0.1538 26489TIP3 H236042 0.146 7.672 13.338 -0.9739 -0.2341 1.1643 26490TIP3 OH236043 3.878 2.878 11.941 -0.2152 -0.3226 -0.6818 26490TIP3 H136044 3.872 2.953 12.000 1.2120 -0.9908 0.3825 26490TIP3 H236045 3.787 2.856 11.922 -0.7380 0.0016 1.1810 26491TIP3 OH236046 7.991 2.690 5.133 0.8838 0.7846 -0.8425 26491TIP3 H136047 8.046 2.674 5.056 1.7143 0.1768 -0.1557 26491TIP3 H236048 7.962 2.780 5.124 0.9635 0.7203 -1.8651 26492TIP3 OH236049 10.860 3.600 2.213 0.0318 -0.2274 0.5127 26492TIP3 H136050 10.778 3.550 2.218 0.3891 -0.7746 0.9904 26492TIP3 H236051 10.862 3.633 2.123 -1.5126 1.1774 0.9516 26493TIP3 OH236052 3.976 8.443 2.227 -0.5072 -0.0239 0.1677 26493TIP3 H136053 3.919 8.434 2.150 -0.4627 -2.0049 0.3155 26493TIP3 H236054 4.024 8.524 2.212 -2.3233 0.9563 -0.6599 26494TIP3 OH236055 9.681 0.655 1.724 -0.1734 -0.3701 -0.4369 26494TIP3 H136056 9.720 0.625 1.806 0.9514 -1.6710 -1.4126 26494TIP3 H236057 9.645 0.741 1.745 2.8617 0.7732 0.6877 26495TIP3 OH236058 10.926 3.249 11.746 0.6255 0.6712 -0.4032 26495TIP3 H136059 11.003 3.305 11.760 0.4220 0.4464 2.1663 26495TIP3 H236060 10.914 3.204 11.830 -0.1110 -2.1605 -1.9112 26496TIP3 OH236061 3.425 8.463 2.892 -0.0745 -0.6927 0.0749 26496TIP3 H136062 3.358 8.469 2.824 -1.0241 0.4502 1.0646 26496TIP3 H236063 3.383 8.417 2.964 0.8140 -1.5952 0.0329 26497TIP3 OH236064 5.236 0.074 13.540 0.1642 0.2085 -0.1772 26497TIP3 H136065 5.228 0.167 13.518 2.0770 1.0656 2.2568 26497TIP3 H236066 5.322 0.049 13.506 0.8109 0.1030 1.4505 26498TIP3 OH236067 1.541 5.218 10.803 -0.9949 0.6346 0.5036 26498TIP3 H136068 1.500 5.132 10.791 -3.0378 1.4964 0.8099 26498TIP3 H236069 1.610 5.222 10.736 0.4239 -1.9209 1.6669 26499TIP3 OH236070 0.393 7.124 1.403 0.0752 0.3094 0.0740 26499TIP3 H136071 0.478 7.154 1.371 -0.1740 0.3109 -0.5931 26499TIP3 H236072 0.375 7.044 1.353 0.3019 -0.4587 1.1734 26500TIP3 OH236073 0.943 1.047 0.523 -0.2783 0.3110 0.0435 26500TIP3 H136074 0.958 1.047 0.618 1.2431 0.2530 -0.1689 26500TIP3 H236075 0.923 1.138 0.502 -3.0490 -0.0401 0.7106 26501TIP3 OH236076 7.400 3.113 12.480 0.2890 -0.0206 -0.4919 26501TIP3 H136077 7.358 3.143 12.399 0.3035 -1.3430 -1.0125 26501TIP3 H236078 7.327 3.089 12.537 0.2788 0.9052 -0.0936 26502TIP3 OH236079 7.870 0.533 13.186 0.4534 -0.6141 0.0705 26502TIP3 H136080 7.818 0.609 13.212 1.0235 -0.7553 1.6862 26502TIP3 H236081 7.883 0.545 13.091 -1.6978 -0.0987 -0.2025 26503TIP3 OH236082 8.417 11.511 2.334 -0.0907 -0.0497 0.2155 26503TIP3 H136083 8.332 11.546 2.309 0.5555 -0.3015 -2.7807 26503TIP3 H236084 8.423 11.426 2.290 1.4568 -0.3154 0.8455 26504TIP3 OH236085 9.181 7.822 3.199 0.2947 -0.1722 -0.7075 26504TIP3 H136086 9.253 7.846 3.258 0.1594 -0.0823 -0.5790 26504TIP3 H236087 9.130 7.758 3.250 -0.6301 0.9716 -0.1689 26505TIP3 OH236088 8.144 7.775 3.432 0.1312 0.0185 -1.1847 26505TIP3 H136089 8.152 7.686 3.400 0.9557 -0.0598 -0.7918 26505TIP3 H236090 8.226 7.818 3.405 1.3549 -0.3309 1.6109 26506TIP3 OH236091 4.933 2.429 13.196 -0.2455 -0.3605 0.5700 26506TIP3 H136092 4.995 2.449 13.267 0.6646 -0.8614 -0.0541 26506TIP3 H236093 4.905 2.515 13.164 0.6066 -0.1010 0.4700 26507TIP3 OH236094 1.661 3.284 12.066 0.2993 0.8152 0.4475 26507TIP3 H136095 1.740 3.325 12.030 -0.0860 1.5229 0.3795 26507TIP3 H236096 1.640 3.336 12.144 -0.3555 0.9206 0.2062 26508TIP3 OH236097 4.284 0.039 10.695 -0.0589 0.7747 -0.2937 26508TIP3 H136098 4.348 0.025 10.764 -1.2544 -0.6078 0.5999 26508TIP3 H236099 4.233 -0.042 10.693 -1.6833 1.7680 -1.0591 26509TIP3 OH236100 0.054 1.378 11.576 0.0339 0.0702 0.3780 26509TIP3 H136101 -0.001 1.312 11.619 0.6474 -0.0742 0.9432 26509TIP3 H236102 0.020 1.462 11.609 0.4572 -0.0356 1.1061 26510TIP3 OH236103 0.503 3.638 0.476 0.3991 -0.4155 -0.5177 26510TIP3 H136104 0.487 3.706 0.411 3.1330 0.2538 -0.6231 26510TIP3 H236105 0.542 3.566 0.426 1.2195 -0.4553 0.1558 26511TIP3 OH236106 8.770 1.936 10.979 -0.3440 0.2508 0.5724 26511TIP3 H136107 8.803 1.921 11.068 -1.5312 -3.2215 0.5839 26511TIP3 H236108 8.820 1.874 10.925 -0.6088 1.3365 -0.9722 26512TIP3 OH236109 7.736 0.244 11.018 0.5736 0.3564 -0.2666 26512TIP3 H136110 7.822 0.206 11.034 0.6410 0.6064 -0.0115 26512TIP3 H236111 7.688 0.230 11.100 0.1309 -0.4010 -0.6440 26513TIP3 OH236112 3.303 0.660 3.085 -0.4513 0.0684 -0.1143 26513TIP3 H136113 3.343 0.576 3.107 0.6750 0.3794 -0.8738 26513TIP3 H236114 3.348 0.724 3.139 0.1600 0.4328 -1.0289 26514TIP3 OH236115 8.455 1.329 9.880 0.9270 0.2689 -0.4146 26514TIP3 H136116 8.361 1.334 9.896 1.2086 1.7278 1.0408 26514TIP3 H236117 8.464 1.268 9.807 -1.0186 -1.4108 0.6344 26515TIP3 OH236118 4.167 10.716 11.697 0.6879 -0.0039 -0.0804 26515TIP3 H136119 4.204 10.663 11.627 -1.1791 0.8885 -1.8554 26515TIP3 H236120 4.175 10.807 11.667 0.4547 0.4634 1.1706 26516TIP3 OH236121 8.942 5.816 8.702 0.1750 -0.4174 -0.2775 26516TIP3 H136122 9.022 5.764 8.713 -0.0951 -0.5865 1.1241 26516TIP3 H236123 8.955 5.893 8.757 -0.2883 -0.0315 -0.6995 26517TIP3 OH236124 0.427 10.527 1.642 -0.0418 -0.0866 -0.5319 26517TIP3 H136125 0.430 10.446 1.591 -1.8976 0.5879 -1.8228 26517TIP3 H236126 0.474 10.591 1.588 -1.6124 0.5164 -1.2502 26518TIP3 OH236127 4.844 9.433 13.546 0.1326 0.5837 -0.1441 26518TIP3 H136128 4.786 9.454 13.619 0.3356 -0.8711 0.4634 26518TIP3 H236129 4.917 9.495 13.554 0.3465 0.1943 1.1215 26519TIP3 OH236130 6.955 0.120 3.659 0.7242 -0.6783 0.3626 26519TIP3 H136131 7.043 0.093 3.630 0.4225 -0.1172 -1.2139 26519TIP3 H236132 6.907 0.038 3.669 1.1938 -0.9493 0.4276 26520TIP3 OH236133 0.741 1.907 2.130 -0.1429 -0.4078 0.6567 26520TIP3 H136134 0.683 1.920 2.205 1.6676 1.6726 1.7827 26520TIP3 H236135 0.792 1.830 2.153 -1.0545 -1.0733 0.5365 26521TIP3 OH236136 1.917 6.801 10.451 0.2011 0.1995 0.2269 26521TIP3 H136137 1.981 6.749 10.500 -0.7573 -0.6245 0.6443 26521TIP3 H236138 1.876 6.856 10.517 -0.1966 0.0160 0.1345 26522TIP3 OH236139 5.157 3.902 0.624 0.1314 0.1196 0.2419 26522TIP3 H136140 5.228 3.941 0.572 -0.8917 -0.4134 -1.6822 26522TIP3 H236141 5.111 3.977 0.661 0.9999 0.5177 0.5448 26523TIP3 OH236142 2.241 3.053 1.579 0.2078 0.7391 0.2345 26523TIP3 H136143 2.151 3.021 1.585 -0.0763 1.5186 0.3056 26523TIP3 H236144 2.238 3.141 1.618 1.2164 0.3724 1.1933 26524TIP3 OH236145 0.841 7.572 2.790 0.3563 0.5787 -0.6307 26524TIP3 H136146 0.905 7.515 2.834 0.0570 -0.1233 -1.0732 26524TIP3 H236147 0.893 7.625 2.730 0.5588 0.2102 -0.7848 26525TIP3 OH236148 8.715 3.633 10.176 -0.2718 1.1981 0.3048 26525TIP3 H136149 8.744 3.668 10.092 -1.3703 -0.5336 -0.8510 26525TIP3 H236150 8.655 3.700 10.209 -2.2670 0.6334 -1.8267 26526TIP3 OH236151 10.947 8.077 10.691 -0.3413 -0.0823 0.1137 26526TIP3 H136152 10.970 8.170 10.691 -0.2283 -0.1099 0.0623 26526TIP3 H236153 10.862 8.074 10.735 -1.0750 0.2210 -1.2461 26527TIP3 OH236154 10.655 11.317 10.442 0.2210 0.2939 0.2865 26527TIP3 H136155 10.735 11.281 10.403 0.0764 -1.5567 1.5711 26527TIP3 H236156 10.679 11.406 10.468 1.6525 0.0126 0.0139 26528TIP3 OH236157 7.415 3.815 3.922 -0.0153 0.4874 0.2121 26528TIP3 H136158 7.384 3.905 3.925 0.2406 0.6064 -0.5742 26528TIP3 H236159 7.347 3.768 3.873 -0.1407 0.2523 0.6069 26529TIP3 OH236160 7.275 0.409 10.354 0.2925 -0.1529 -0.2171 26529TIP3 H136161 7.267 0.419 10.259 -0.6475 -0.6132 -0.1972 26529TIP3 H236162 7.299 0.496 10.386 -1.4131 0.5191 -0.6772 26530TIP3 OH236163 9.656 3.383 1.328 -0.2457 -0.8143 0.1067 26530TIP3 H136164 9.730 3.347 1.377 -0.2640 0.6686 1.3380 26530TIP3 H236165 9.594 3.409 1.396 0.0394 2.0362 -0.5921 26531TIP3 OH236166 0.416 1.401 4.491 0.3207 -0.3789 0.2263 26531TIP3 H136167 0.405 1.359 4.576 -0.3350 -3.1020 -1.0661 26531TIP3 H236168 0.507 1.381 4.466 -0.1252 -1.5276 -0.5873 26532TIP3 OH236169 5.109 5.651 2.181 0.1543 -0.2418 0.0158 26532TIP3 H136170 5.028 5.700 2.169 -0.3459 -0.9018 0.6491 26532TIP3 H236171 5.133 5.622 2.093 1.0634 2.0381 -0.5537 26533TIP3 OH236172 1.447 1.598 0.737 -0.7255 -0.4892 0.5453 26533TIP3 H136173 1.378 1.660 0.763 -1.5443 -0.7263 -0.9531 26533TIP3 H236174 1.408 1.512 0.754 -0.7846 -0.6211 -0.2077 26534TIP3 OH236175 8.876 2.247 0.471 -0.0920 0.2563 -0.4266 26534TIP3 H136176 8.942 2.254 0.402 -0.4182 -0.1399 -0.7826 26534TIP3 H236177 8.794 2.270 0.428 -0.2910 0.0487 -0.1586 26535TIP3 OH236178 7.005 10.242 1.040 -0.2302 -0.3654 -0.5788 26535TIP3 H136179 7.042 10.329 1.054 2.7051 -1.7990 1.9259 26535TIP3 H236180 7.051 10.209 0.962 0.3327 -0.4188 -0.2354 26536TIP3 OH236181 10.876 1.229 13.420 0.2063 -0.4641 -0.5870 26536TIP3 H136182 10.932 1.216 13.496 2.0083 -0.2516 -1.8113 26536TIP3 H236183 10.928 1.196 13.346 -2.0022 -1.9291 -1.6110 26537TIP3 OH236184 8.468 9.351 9.476 -0.9223 -0.2725 0.2578 26537TIP3 H136185 8.409 9.281 9.506 -0.0230 -0.3036 2.0977 26537TIP3 H236186 8.425 9.431 9.505 -0.7852 -0.2010 0.2616 26538TIP3 OH236187 8.933 0.009 4.404 -0.2611 -0.5559 -0.5347 26538TIP3 H136188 8.958 0.100 4.421 1.8788 -0.9193 -1.3991 26538TIP3 H236189 8.876 0.014 4.327 -0.7348 0.0959 -0.1510 26539TIP3 OH236190 9.024 0.785 12.120 -0.0765 0.4360 -0.3479 26539TIP3 H136191 8.975 0.769 12.039 0.8944 -1.0464 -0.6756 26539TIP3 H236192 8.993 0.871 12.150 -1.5526 0.3406 -1.4777 26540TIP3 OH236193 11.446 1.887 1.991 -0.0711 -0.1726 0.1848 26540TIP3 H136194 11.386 1.813 2.002 -0.9702 0.5424 0.1325 26540TIP3 H236195 11.407 1.940 1.922 1.1350 -0.1922 -0.5512 26541TIP3 OH236196 8.015 10.617 1.135 0.2847 -0.5953 0.7375 26541TIP3 H136197 7.935 10.661 1.106 0.8043 0.6976 1.1892 26541TIP3 H236198 8.019 10.537 1.083 -0.3854 0.1793 -0.5554 26542TIP3 OH236199 9.611 10.055 3.594 0.4200 0.9184 0.3160 26542TIP3 H136200 9.517 10.073 3.599 0.6741 2.0512 1.3599 26542TIP3 H236201 9.642 10.061 3.684 1.5369 0.7359 -0.0357 26543TIP3 OH236202 10.984 11.107 9.689 0.0111 -0.2763 -0.1928 26543TIP3 H136203 10.903 11.079 9.645 1.1361 -2.8309 -0.8181 26543TIP3 H236204 11.043 11.130 9.617 0.9088 -1.6762 0.0567 26544TIP3 OH236205 8.809 10.452 0.041 0.2266 -0.0742 -0.1913 26544TIP3 H136206 8.721 10.417 0.052 0.8467 -1.4703 0.6138 26544TIP3 H236207 8.803 10.543 0.068 -0.5862 -0.6527 1.7517 26545TIP3 OH236208 0.565 10.462 2.460 -0.0913 0.3395 0.6050 26545TIP3 H136209 0.604 10.387 2.416 0.6995 -1.5201 4.0686 26545TIP3 H236210 0.482 10.430 2.494 -1.2658 2.0620 -0.4653 26546TIP3 OH236211 7.233 2.507 2.217 -0.1724 0.2657 -0.6363 26546TIP3 H136212 7.156 2.553 2.184 0.2362 2.6391 1.3590 26546TIP3 H236213 7.255 2.553 2.298 2.4145 -1.3356 -0.3078 26547TIP3 OH236214 2.063 6.330 12.893 0.1516 -0.2375 0.2273 26547TIP3 H136215 2.073 6.409 12.946 -0.7929 0.0264 0.0365 26547TIP3 H236216 1.970 6.329 12.868 0.5276 -0.4449 -1.2771 26548TIP3 OH236217 5.813 4.657 1.606 -0.4700 0.0266 0.8326 26548TIP3 H136218 5.876 4.716 1.564 -1.2227 0.5663 0.4260 26548TIP3 H236219 5.827 4.669 1.700 -0.1236 0.3116 0.7460 26549TIP3 OH236220 0.985 4.382 0.057 0.2183 0.6103 0.2503 26549TIP3 H136221 0.926 4.379 0.133 -0.3447 -0.2707 -0.2116 26549TIP3 H236222 1.051 4.315 0.076 -0.6955 -0.5844 -0.6392 26550TIP3 OH236223 2.339 5.084 3.229 0.3760 0.6218 -0.0238 26550TIP3 H136224 2.358 5.121 3.316 0.6063 -0.0190 0.2032 26550TIP3 H236225 2.294 5.155 3.183 -1.0462 0.4965 1.0914 26551TIP3 OH236226 4.381 1.353 11.820 0.6139 -0.6842 -0.0429 26551TIP3 H136227 4.325 1.326 11.747 1.6284 -0.5911 -0.8690 26551TIP3 H236228 4.426 1.431 11.789 -0.2815 0.4295 1.3605 26552TIP3 OH236229 8.289 8.323 9.450 -0.1375 0.4796 0.3258 26552TIP3 H136230 8.321 8.412 9.461 1.0484 -0.1100 1.8949 26552TIP3 H236231 8.308 8.280 9.533 1.3791 -1.8577 -1.1182 26553TIP3 OH236232 0.128 4.619 3.973 -0.2176 -0.1616 -0.0386 26553TIP3 H136233 0.154 4.538 4.017 0.8108 0.6598 0.9442 26553TIP3 H236234 0.091 4.674 4.042 -2.0648 -0.2235 -0.9145 26554TIP3 OH236235 8.789 1.690 0.537 -0.3134 -0.3363 0.4607 26554TIP3 H136236 8.815 1.663 0.449 0.3782 0.0428 0.5421 26554TIP3 H236237 8.706 1.644 0.552 -0.5620 -0.2220 -0.4696 26555TIP3 OH236238 11.009 0.136 10.888 0.1779 0.0773 -0.6249 26555TIP3 H136239 11.000 0.048 10.923 2.7330 0.5898 1.5983 26555TIP3 H236240 11.085 0.132 10.830 1.4787 1.1507 0.9393 26556TIP3 OH236241 6.076 3.726 12.540 -0.5353 -0.3968 1.1199 26556TIP3 H136242 6.001 3.785 12.547 -1.6857 -1.6088 -0.2181 26556TIP3 H236243 6.083 3.706 12.447 -0.0857 -2.2103 1.4859 26557TIP3 OH236244 8.463 10.179 10.765 0.1101 0.0796 0.4156 26557TIP3 H136245 8.402 10.181 10.690 -0.7487 -0.3927 1.0874 26557TIP3 H236246 8.518 10.256 10.751 -0.1729 0.1257 -0.5930 26558TIP3 OH236247 9.663 1.164 3.490 -0.2532 0.0335 -0.2393 26558TIP3 H136248 9.724 1.234 3.469 -1.0227 0.5112 -0.9157 26558TIP3 H236249 9.688 1.091 3.433 -0.3336 0.2455 -0.5476 26559TIP3 OH236250 9.250 9.479 2.273 -0.3697 -0.1546 -0.1553 26559TIP3 H136251 9.168 9.524 2.254 -1.0164 -0.3404 1.9282 26559TIP3 H236252 9.249 9.401 2.218 -1.6908 -0.2505 -0.0100 26560TIP3 OH236253 6.062 3.011 3.542 0.4128 -0.6200 -0.1213 26560TIP3 H136254 6.138 2.954 3.532 -0.6016 -1.6467 -2.6065 26560TIP3 H236255 6.085 3.091 3.494 -0.2880 -1.1958 -1.4552 26561TIP3 OH236256 11.495 2.491 9.807 0.1274 -0.5767 0.0535 26561TIP3 H136257 11.484 2.399 9.784 1.5017 -0.8783 0.4759 26561TIP3 H236258 11.410 2.531 9.790 -0.4510 -1.8928 -0.2616 26562TIP3 OH236259 4.455 4.649 13.182 0.2303 -0.1984 -0.4623 26562TIP3 H136260 4.392 4.578 13.194 -0.4345 0.0864 -2.0934 26562TIP3 H236261 4.506 4.623 13.106 1.1197 0.2876 -0.0429 26563TIP3 OH236262 9.234 2.861 12.203 -0.7490 0.2638 0.0842 26563TIP3 H136263 9.198 2.950 12.205 1.4945 1.2410 -0.4076 26563TIP3 H236264 9.224 2.829 12.293 3.3886 3.2301 1.9284 26564TIP3 OH236265 4.193 3.056 9.927 0.3698 -0.4837 -0.3448 26564TIP3 H136266 4.120 2.995 9.938 0.4229 -0.5585 -0.4108 26564TIP3 H236267 4.267 3.014 9.971 -0.3139 0.8651 2.3142 26565TIP3 OH236268 9.423 10.958 0.953 0.3611 0.1493 -1.0384 26565TIP3 H136269 9.466 11.010 1.020 1.4246 -1.8830 -0.0658 26565TIP3 H236270 9.465 10.984 0.871 1.9172 -0.2193 -0.3761 26566TIP3 OH236271 7.687 2.513 13.041 0.3816 -0.1091 0.1274 26566TIP3 H136272 7.668 2.571 13.115 -0.2693 -0.0368 -0.0862 26566TIP3 H236273 7.713 2.430 13.081 0.6267 0.1135 0.4351 26567TIP3 OH236274 10.319 3.408 11.647 -0.2434 0.7121 0.0999 26567TIP3 H136275 10.257 3.409 11.575 1.1389 1.1057 -1.1272 26567TIP3 H236276 10.392 3.354 11.617 0.1041 0.3936 1.4290 26568TIP3 OH236277 1.435 11.163 12.525 -0.1977 -0.2987 -0.6606 26568TIP3 H136278 1.374 11.121 12.464 0.1027 -1.5176 -0.1511 26568TIP3 H236279 1.444 11.253 12.492 -3.1944 0.3083 -0.0966 26569TIP3 OH236280 9.402 11.080 13.015 -0.2082 0.2506 0.0748 26569TIP3 H136281 9.349 11.009 12.980 0.3420 -0.3103 0.3464 26569TIP3 H236282 9.351 11.159 13.000 -1.2980 -0.3149 0.6871 26570TIP3 OH236283 1.300 9.140 3.821 -0.1455 -0.2135 0.6549 26570TIP3 H136284 1.307 9.149 3.726 -1.2605 -1.9123 0.3755 26570TIP3 H236285 1.325 9.049 3.838 -2.1773 -0.6265 1.7034 26571TIP3 OH236286 0.065 1.085 2.118 0.2366 -0.2384 0.0377 26571TIP3 H136287 0.054 1.082 2.213 -0.8652 -0.3203 -0.0709 26571TIP3 H236288 -0.005 1.028 2.084 -0.4548 1.0948 -0.8788 26572TIP3 OH236289 2.678 9.153 3.829 0.2570 -0.1045 -0.2898 26572TIP3 H136290 2.744 9.203 3.877 -0.4023 0.6894 -0.1745 26572TIP3 H236291 2.604 9.214 3.820 -0.6697 -1.1423 0.0590 26573TIP3 OH236292 5.783 5.096 3.132 -0.6085 -0.0276 -0.7339 26573TIP3 H136293 5.758 5.180 3.170 1.4551 0.0858 0.4897 26573TIP3 H236294 5.707 5.040 3.148 -1.1879 1.0051 0.3717 26574TIP3 OH236295 9.131 5.669 10.850 -0.5270 0.2866 -0.1623 26574TIP3 H136296 9.083 5.634 10.775 -1.2023 0.3109 0.2488 26574TIP3 H236297 9.196 5.602 10.870 0.4713 0.8004 -1.5012 26575TIP3 OH236298 10.231 8.934 12.336 0.0011 0.3071 -0.3220 26575TIP3 H136299 10.286 8.876 12.282 0.9949 0.8442 0.0781 26575TIP3 H236300 10.293 8.979 12.393 -0.8105 1.3502 -0.2265 26576TIP3 OH236301 8.811 11.593 12.667 -0.6173 0.2532 -0.1997 26576TIP3 H136302 8.895 11.559 12.635 0.0868 0.4325 1.3762 26576TIP3 H236303 8.748 11.525 12.645 -0.0351 0.0265 -1.2343 26577TIP3 OH236304 9.540 8.257 4.445 -0.0536 0.1676 -0.4903 26577TIP3 H136305 9.576 8.265 4.357 0.1312 -2.2022 -0.6893 26577TIP3 H236306 9.613 8.228 4.499 -0.7861 -1.1548 -0.1641 26578TIP3 OH236307 9.972 7.826 3.397 -0.1512 -0.6883 0.5734 26578TIP3 H136308 10.020 7.744 3.412 0.8950 0.1247 1.8088 26578TIP3 H236309 10.022 7.893 3.443 -0.1347 0.9449 -1.6621 26579TIP3 OH236310 0.649 0.224 4.379 0.0003 -0.3275 0.0661 26579TIP3 H136311 0.636 0.168 4.303 0.3089 -1.6424 0.9516 26579TIP3 H236312 0.651 0.313 4.343 -1.6608 -0.7696 -1.2349 26580TIP3 OH236313 10.111 5.332 12.714 0.2023 0.5372 -0.1550 26580TIP3 H136314 10.147 5.277 12.644 -0.3868 0.6541 -0.5586 26580TIP3 H236315 10.028 5.291 12.737 1.2304 -0.5703 1.7932 26581TIP3 OH236316 10.154 9.844 4.338 -0.4328 -0.3427 -0.1181 26581TIP3 H136317 10.197 9.763 4.310 0.8584 0.7331 -1.4261 26581TIP3 H236318 10.187 9.859 4.427 1.0339 -0.1819 -0.6576 26582TIP3 OH236319 7.234 7.212 11.096 0.6823 -0.1818 0.0667 26582TIP3 H136320 7.150 7.225 11.140 0.1802 0.6004 -1.0552 26582TIP3 H236321 7.299 7.249 11.155 0.1313 0.0003 0.5636 26583TIP3 OH236322 5.845 1.932 3.508 -0.5201 -0.1586 0.0322 26583TIP3 H136323 5.852 1.925 3.603 1.7805 1.7366 0.0735 26583TIP3 H236324 5.768 1.988 3.494 -2.6966 -2.8042 0.5596 26584TIP3 OH236325 0.310 6.378 1.502 0.4252 -0.1242 -0.1874 26584TIP3 H136326 0.380 6.430 1.542 -0.8767 2.8009 -1.3696 26584TIP3 H236327 0.237 6.386 1.563 0.6093 -1.8856 0.3115 26585TIP3 OH236328 11.489 7.736 10.737 0.2207 0.0695 0.3262 26585TIP3 H136329 11.442 7.798 10.681 -2.4253 -2.1828 -0.1861 26585TIP3 H236330 11.442 7.737 10.820 -2.8158 -4.1144 -1.0044 26586TIP3 OH236331 9.916 1.606 13.441 0.1842 -0.0692 -0.1496 26586TIP3 H136332 9.880 1.595 13.353 1.2782 -0.2893 -0.5862 26586TIP3 H236333 10.003 1.566 13.436 0.8533 1.2421 0.6113 26587TIP3 OH236334 11.501 9.146 13.598 0.3791 -0.2277 0.2314 26587TIP3 H136335 11.449 9.227 13.597 1.8847 0.7766 0.0201 26587TIP3 H236336 11.551 9.148 13.517 -0.3188 -1.9211 -0.2757 26588TIP3 OH236337 2.729 4.327 10.221 -0.2366 -0.3051 -0.2226 26588TIP3 H136338 2.763 4.311 10.309 -2.3062 -1.0206 0.4973 26588TIP3 H236339 2.652 4.381 10.235 0.5167 1.2901 -1.7983 26589TIP3 OH236340 2.383 0.893 1.514 -0.6812 -0.4918 -0.2579 26589TIP3 H136341 2.459 0.887 1.455 0.6420 -0.2231 1.3567 26589TIP3 H236342 2.371 0.804 1.546 0.3036 -0.1664 1.0844 26590TIP3 OH236343 7.484 2.862 13.113 0.2394 -0.2120 0.6420 26590TIP3 H136344 7.397 2.890 13.082 0.1120 -0.4695 0.7594 26590TIP3 H236345 7.471 2.844 13.206 0.2938 -0.7463 0.5500 26591TIP3 OH236346 5.135 4.127 12.449 0.2950 -0.4815 0.3446 26591TIP3 H136347 5.154 4.034 12.455 0.2688 -0.4230 1.7032 26591TIP3 H236348 5.200 4.168 12.506 -0.5266 0.2031 0.8044 26592TIP3 OH236349 4.709 0.934 11.673 0.0912 0.0831 -0.3032 26592TIP3 H136350 4.732 1.013 11.623 -2.7450 1.0225 -0.3228 26592TIP3 H236351 4.723 0.862 11.612 0.0042 0.8607 -1.2755 26593TIP3 OH236352 6.164 10.671 13.019 -0.0521 -0.5088 -0.2929 26593TIP3 H136353 6.073 10.664 12.990 0.2839 -0.0697 -1.5151 26593TIP3 H236354 6.166 10.624 13.102 -1.5411 0.0288 0.0840 26594TIP3 OH236355 9.713 11.341 2.277 -0.0259 -0.7296 -0.3162 26594TIP3 H136356 9.742 11.312 2.190 -2.2057 -2.6713 -0.4946 26594TIP3 H236357 9.656 11.415 2.260 0.7006 -0.1727 -0.3843 26595TIP3 OH236358 6.181 1.182 4.249 -0.3987 0.1804 0.0169 26595TIP3 H136359 6.089 1.209 4.250 -0.5627 -0.3621 0.5911 26595TIP3 H236360 6.192 1.131 4.330 0.6699 1.1091 0.4891 26596TIP3 OH236361 7.509 9.233 1.635 -0.1136 0.5721 0.0018 26596TIP3 H136362 7.580 9.169 1.632 0.5927 1.3830 -1.2209 26596TIP3 H236363 7.483 9.236 1.727 0.8823 -0.3138 0.3325 26597TIP3 OH236364 1.127 3.634 0.560 -0.1893 0.4604 -0.7497 26597TIP3 H136365 1.115 3.725 0.588 0.8395 0.5532 -0.5639 26597TIP3 H236366 1.042 3.609 0.524 -1.6361 0.3760 2.3460 26598TIP3 OH236367 11.302 3.254 12.976 0.0255 0.3151 0.1285 26598TIP3 H136368 11.213 3.235 13.005 -0.3916 2.1246 0.1653 26598TIP3 H236369 11.358 3.227 13.048 -0.6004 0.2381 0.5889 26599TIP3 OH236370 11.586 5.517 12.864 0.6414 -0.0997 0.2279 26599TIP3 H136371 11.528 5.572 12.917 0.2293 -0.6262 0.3358 26599TIP3 H236372 11.554 5.428 12.878 -0.0223 -0.1840 -1.5685 26600TIP3 OH236373 3.034 6.900 1.688 0.5273 -0.1768 0.3278 26600TIP3 H136374 2.940 6.899 1.703 0.3598 1.6000 -0.2752 26600TIP3 H236375 3.071 6.943 1.766 0.3247 3.0289 -1.1726 26601TIP3 OH236376 9.753 9.919 1.204 -0.5383 0.4475 0.1564 26601TIP3 H136377 9.782 9.851 1.264 -1.8091 -0.4727 -0.2390 26601TIP3 H236378 9.712 9.985 1.260 -1.0104 -0.0279 0.3744 26602TIP3 OH236379 6.969 10.311 9.752 0.9058 0.2591 0.3547 26602TIP3 H136380 7.032 10.240 9.759 0.9377 0.3552 1.0499 26602TIP3 H236381 6.978 10.360 9.833 0.6664 0.8815 0.0117 26603TIP3 OH236382 10.864 7.920 0.844 -0.3809 0.1244 -0.1877 26603TIP3 H136383 10.921 7.982 0.890 -0.9874 0.6223 -0.0953 26603TIP3 H236384 10.781 7.923 0.892 -0.4260 -0.7492 -0.1946 26604TIP3 OH236385 2.138 1.947 3.224 -0.0908 0.8041 -0.0606 26604TIP3 H136386 2.177 1.927 3.139 -0.0323 1.0086 -0.0822 26604TIP3 H236387 2.051 1.981 3.203 -0.3706 0.1417 -0.0027 26605TIP3 OH236388 4.025 11.549 3.424 -0.1563 0.1484 -0.3137 26605TIP3 H136389 3.978 11.567 3.504 0.3133 0.3203 -0.0718 26605TIP3 H236390 4.076 11.628 3.407 0.6380 -0.3141 -0.1453 26606TIP3 OH236391 11.362 11.517 12.545 -0.0326 0.0444 0.2236 26606TIP3 H136392 11.404 11.565 12.473 1.3543 -1.0999 0.2167 26606TIP3 H236393 11.433 11.500 12.607 -0.7805 -0.7728 0.8819 26607TIP3 OH236394 9.715 10.650 0.856 0.5048 -0.7557 0.0174 26607TIP3 H136395 9.753 10.579 0.907 0.5403 -1.3330 -0.7834 26607TIP3 H236396 9.767 10.652 0.776 -0.7819 -1.2236 -0.8793 26608TIP3 OH236397 8.636 5.932 11.366 -0.0603 0.3641 -0.1466 26608TIP3 H136398 8.615 5.894 11.451 -1.0741 1.4234 0.1060 26608TIP3 H236399 8.692 5.867 11.324 -3.0259 -2.2253 -0.4214 26609TIP3 OH236400 4.241 0.955 13.380 -0.3560 -0.1281 -0.0315 26609TIP3 H136401 4.234 1.051 13.378 0.8661 -0.0068 0.3821 26609TIP3 H236402 4.315 0.935 13.322 -0.8387 -0.8538 -0.4093 26610TIP3 OH236403 0.616 1.298 5.004 -0.1886 -0.0124 0.1446 26610TIP3 H136404 0.685 1.348 5.049 0.0301 -1.2663 1.2733 26610TIP3 H236405 0.663 1.225 4.962 -0.8690 -1.4407 1.7324 26611TIP3 OH236406 5.190 3.996 2.740 -0.4507 -0.2879 0.8860 26611TIP3 H136407 5.250 4.021 2.811 1.0358 -2.8645 0.6933 26611TIP3 H236408 5.156 3.911 2.767 -1.3724 -0.4293 -0.6021 26612TIP3 OH236409 0.450 2.014 2.548 0.5012 0.3702 0.1272 26612TIP3 H136410 0.422 2.023 2.457 0.9579 0.0221 -0.0504 26612TIP3 H236411 0.499 2.094 2.566 0.6752 0.2976 -0.0281 26613TIP3 OH236412 0.920 10.580 1.525 0.2692 0.3902 -0.2135 26613TIP3 H136413 0.937 10.672 1.540 0.8298 0.0765 1.2400 26613TIP3 H236414 0.965 10.535 1.597 1.3658 -1.1380 -1.7740 26614TIP3 OH236415 3.668 2.411 2.878 0.8352 -0.0407 -0.4450 26614TIP3 H136416 3.623 2.422 2.962 1.2401 2.0539 -0.4639 26614TIP3 H236417 3.608 2.356 2.827 0.3836 -1.0011 1.0328 26615TIP3 OH236418 9.332 1.154 1.283 0.2784 -0.2983 -0.0802 26615TIP3 H136419 9.359 1.122 1.369 0.6292 -0.1230 -0.1246 26615TIP3 H236420 9.319 1.075 1.231 -1.1634 -0.4772 0.4864 26616TIP3 OH236421 4.697 10.491 0.374 -0.1367 -0.1218 0.1949 26616TIP3 H136422 4.741 10.575 0.368 0.6010 -0.3079 2.1634 26616TIP3 H236423 4.700 10.455 0.286 -0.2761 1.7949 -0.6315 26617TIP3 OH236424 9.208 0.781 3.746 0.1499 0.4299 0.0488 26617TIP3 H136425 9.127 0.733 3.725 1.1009 -0.2821 -2.3498 26617TIP3 H236426 9.250 0.729 3.813 0.3784 -1.2913 -1.3671 26618TIP3 OH236427 9.956 11.490 13.280 -0.7262 -0.3256 -0.1411 26618TIP3 H136428 9.875 11.496 13.230 -1.6155 -2.2170 0.9481 26618TIP3 H236429 9.930 11.454 13.364 1.3959 -2.7400 -0.3713 26619TIP3 OH236430 10.828 2.087 11.482 -0.1882 -0.4426 -0.2554 26619TIP3 H136431 10.750 2.058 11.531 0.8752 0.5335 2.2182 26619TIP3 H236432 10.804 2.174 11.449 -0.6148 -0.7394 -0.7433 26620TIP3 OH236433 9.148 2.944 2.492 0.0730 -0.7120 -0.2162 26620TIP3 H136434 9.121 2.854 2.475 1.1682 -1.5515 2.1775 26620TIP3 H236435 9.150 2.952 2.587 -1.8069 2.4482 -0.3152 26621TIP3 OH236436 11.452 10.462 5.158 -0.3674 0.6747 0.1185 26621TIP3 H136437 11.545 10.483 5.171 -0.8994 1.7822 2.9864 26621TIP3 H236438 11.446 10.369 5.179 -0.0944 0.9801 1.7569 26622TIP3 OH236439 7.071 2.862 13.214 -0.3781 -0.4098 0.7139 26622TIP3 H136440 7.087 2.798 13.284 0.6766 -0.1640 0.7050 26622TIP3 H236441 6.984 2.897 13.235 -2.1610 -3.5944 -0.6773 26623TIP3 OH236442 1.504 3.183 1.634 0.3055 0.2500 0.2369 26623TIP3 H136443 1.430 3.184 1.695 2.2933 2.5975 2.9068 26623TIP3 H236444 1.550 3.101 1.652 0.4335 0.5584 1.4007 26624TIP3 OH236445 0.829 10.805 2.863 0.3059 -0.6533 0.3208 26624TIP3 H136446 0.780 10.745 2.807 1.6169 -1.6393 0.1739 26624TIP3 H236447 0.804 10.892 2.833 -1.9267 -1.0840 0.7980 26625TIP3 OH236448 9.461 0.616 4.634 -0.1909 0.2000 -0.0228 26625TIP3 H136449 9.378 0.568 4.639 -0.6294 0.9387 -0.1214 26625TIP3 H236450 9.451 0.674 4.559 -0.9035 2.7366 1.9277 26626TIP3 OH236451 8.982 8.446 4.650 0.6989 0.1853 0.3662 26626TIP3 H136452 9.033 8.518 4.685 0.4639 0.7856 -0.4906 26626TIP3 H236453 9.046 8.378 4.631 1.0746 0.6219 0.0648 26627TIP3 OH236454 4.629 0.134 11.831 0.4599 -0.2974 0.0568 26627TIP3 H136455 4.613 0.219 11.871 -1.0452 -0.0503 -0.9847 26627TIP3 H236456 4.580 0.072 11.885 -0.5211 -0.1371 -0.6255 26628TIP3 OH236457 4.803 5.177 2.659 0.0734 0.1251 0.7654 26628TIP3 H136458 4.859 5.174 2.737 -0.5420 1.7209 1.3182 26628TIP3 H236459 4.804 5.269 2.632 0.1309 -0.3624 -1.0329 26629TIP3 OH236460 3.740 6.659 1.758 -0.0400 0.3200 0.5631 26629TIP3 H136461 3.724 6.741 1.712 0.3747 1.0314 1.6521 26629TIP3 H236462 3.741 6.593 1.688 -2.3451 0.9231 -0.1326 26630TIP3 OH236463 2.545 5.205 2.320 0.0745 0.1014 0.1925 26630TIP3 H136464 2.603 5.281 2.327 -0.4400 0.3703 1.9147 26630TIP3 H236465 2.604 5.129 2.327 0.3998 0.3549 0.2045 26631TIP3 OH236466 2.135 9.095 4.338 -0.2167 0.1633 0.0560 26631TIP3 H136467 2.060 9.090 4.397 0.0706 -0.7717 0.3508 26631TIP3 H236468 2.100 9.131 4.257 -1.0237 -0.4599 0.1213 26632TIP3 OH236469 0.528 6.465 0.318 -0.6207 -0.2418 -0.0084 26632TIP3 H136470 0.456 6.525 0.337 0.0082 -0.0994 2.2088 26632TIP3 H236471 0.495 6.379 0.347 0.0249 -0.1911 0.9368 26633TIP3 OH236472 2.367 1.611 2.344 0.6159 0.2242 0.1293 26633TIP3 H136473 2.431 1.617 2.414 -0.3208 -0.9007 1.1068 26633TIP3 H236474 2.384 1.527 2.302 2.0661 1.4637 -1.9385 26634TIP3 OH236475 2.210 1.698 10.044 0.1303 0.3505 0.4026 26634TIP3 H136476 2.142 1.761 10.069 0.4640 0.2589 1.5818 26634TIP3 H236477 2.176 1.657 9.964 0.1830 2.4443 -0.7691 26635TIP3 OH236478 3.419 0.862 1.088 0.0199 -0.4043 0.3147 26635TIP3 H136479 3.399 0.797 1.021 -2.0054 1.9450 -1.5334 26635TIP3 H236480 3.490 0.914 1.051 0.7321 -0.7333 1.1986 26636TIP3 OH236481 3.527 1.996 9.950 0.2030 0.5479 0.1916 26636TIP3 H136482 3.562 1.961 9.868 0.7347 1.0141 0.2144 26636TIP3 H236483 3.452 1.940 9.970 1.6427 -1.2735 0.7931 26637TIP3 OH236484 7.249 4.865 1.085 0.5737 0.7679 0.0839 26637TIP3 H136485 7.205 4.836 1.005 -1.5313 1.9640 0.7456 26637TIP3 H236486 7.307 4.936 1.057 0.1549 0.9029 -0.4482 26638TIP3 OH236487 1.097 1.344 4.173 -0.2495 0.3044 0.0308 26638TIP3 H136488 1.108 1.249 4.173 2.0339 0.5018 1.6677 26638TIP3 H236489 1.011 1.357 4.133 0.1975 -2.3132 -2.1016 26639TIP3 OH236490 10.498 0.625 1.736 -0.2472 -0.2282 0.1339 26639TIP3 H136491 10.449 0.547 1.761 0.3943 -0.1547 1.7329 26639TIP3 H236492 10.525 0.609 1.646 -1.3966 -1.1805 -0.0645 26640TIP3 OH236493 10.415 2.103 2.240 -0.6857 0.1882 0.5299 26640TIP3 H136494 10.348 2.124 2.305 -0.0366 0.4968 1.1036 26640TIP3 H236495 10.379 2.138 2.158 -1.4289 -0.0570 0.7374 26641TIP3 OH236496 9.987 1.273 4.658 0.4734 -0.0941 -0.0950 26641TIP3 H136497 9.926 1.199 4.664 -0.2962 0.4399 -1.0900 26641TIP3 H236498 9.940 1.340 4.609 0.5756 1.6669 2.0201 26642TIP3 OH236499 7.130 5.568 9.307 -0.1678 -0.0865 -0.4259 26642TIP3 H136500 7.117 5.508 9.234 -1.4227 0.3236 -0.5656 26642TIP3 H236501 7.104 5.654 9.273 -0.7296 0.1192 0.4760 26643TIP3 OH236502 5.864 1.878 4.881 0.0270 -0.1605 0.0555 26643TIP3 H136503 5.817 1.795 4.880 -0.3467 0.0519 -1.2654 26643TIP3 H236504 5.880 1.898 4.789 0.5301 1.0069 0.3783 26644TIP3 OH236505 6.672 0.442 0.192 -0.1085 0.0191 0.1699 26644TIP3 H136506 6.640 0.353 0.176 0.0499 0.1382 -0.8211 26644TIP3 H236507 6.740 0.455 0.127 -0.4546 1.0432 0.0015 26645TIP3 OH236508 7.543 8.229 13.299 0.1217 -0.3822 0.2677 26645TIP3 H136509 7.502 8.234 13.385 0.8183 0.7974 0.5530 26645TIP3 H236510 7.557 8.136 13.284 -2.2217 -0.8073 0.3505 26646TIP3 OH236511 5.462 10.070 11.457 -0.3518 -0.3647 0.3205 26646TIP3 H136512 5.467 9.977 11.477 -2.6855 -0.7130 -0.4311 26646TIP3 H236513 5.481 10.076 11.364 2.5718 0.3326 0.8386 26647TIP3 OH236514 11.214 0.584 4.203 -0.3191 0.4095 0.1322 26647TIP3 H136515 11.260 0.525 4.144 -1.1708 0.3942 -0.5405 26647TIP3 H236516 11.277 0.654 4.222 0.8017 -0.8142 1.1536 26648TIP3 OH236517 8.694 0.197 10.064 0.0409 -0.0657 0.0457 26648TIP3 H136518 8.785 0.189 10.092 -0.3283 0.8934 1.6241 26648TIP3 H236519 8.683 0.290 10.044 -0.2820 -0.3827 -1.3358 26649TIP3 OH236520 11.126 4.230 1.057 0.4666 0.1999 -0.1964 26649TIP3 H136521 11.088 4.159 1.004 0.8477 -0.9507 1.0031 26649TIP3 H236522 11.060 4.299 1.056 0.0569 -0.1902 -1.3550 26650TIP3 OH236523 3.770 0.075 11.515 -0.4224 0.2825 -0.3003 26650TIP3 H136524 3.741 0.123 11.437 0.1731 -1.1048 -1.4430 26650TIP3 H236525 3.698 0.013 11.532 -0.8976 1.1057 0.7554 26651TIP3 OH236526 8.691 0.369 4.482 -0.0539 -0.4302 -0.0926 26651TIP3 H136527 8.728 0.309 4.417 2.0330 0.3516 0.3099 26651TIP3 H236528 8.662 0.312 4.553 0.0944 -1.0906 -0.5496 26652TIP3 OH236529 4.978 10.009 3.351 -0.5292 0.2582 0.6163 26652TIP3 H136530 4.940 10.088 3.390 0.0881 0.0222 1.7712 26652TIP3 H236531 5.036 10.041 3.282 -0.1874 0.8391 1.1595 26653TIP3 OH236532 9.015 10.383 11.053 -0.1202 0.2929 0.0519 26653TIP3 H136533 8.994 10.477 11.056 -1.0280 0.1266 -0.6774 26653TIP3 H236534 9.041 10.368 10.962 0.8957 0.0077 0.3786 26654TIP3 OH236535 10.342 3.250 1.215 0.5033 -0.3914 0.0866 26654TIP3 H136536 10.268 3.264 1.275 0.9715 -0.2830 0.6464 26654TIP3 H236537 10.344 3.156 1.201 0.5694 -0.4492 0.4731 26655TIP3 OH236538 11.624 3.035 3.210 0.4536 0.2420 -0.0862 26655TIP3 H136539 11.587 2.973 3.273 1.4200 1.9882 2.3682 26655TIP3 H236540 11.551 3.058 3.153 -1.1440 0.3152 1.8673 26656TIP3 OH236541 1.155 10.217 4.134 -0.0215 -0.6717 0.0401 26656TIP3 H136542 1.070 10.261 4.138 0.0512 -0.5862 0.9381 26656TIP3 H236543 1.137 10.134 4.090 -0.5208 -0.5455 -0.0012 26657TIP3 OH236544 0.271 8.024 4.967 -0.2265 -0.1437 -0.1352 26657TIP3 H136545 0.308 8.110 4.943 1.3042 -0.4825 0.8799 26657TIP3 H236546 0.203 8.009 4.901 -0.0617 1.5300 -0.7561 26658TIP3 OH236547 8.284 9.439 10.353 0.0942 -0.4374 0.0952 26658TIP3 H136548 8.303 9.346 10.341 1.5106 -0.1425 -0.1408 26658TIP3 H236549 8.322 9.461 10.437 -0.1361 -0.0376 0.0984 26659TIP3 OH236550 11.145 3.633 3.916 0.0104 0.0270 -0.2874 26659TIP3 H136551 11.105 3.619 4.002 1.2181 -0.2005 0.2704 26659TIP3 H236552 11.140 3.548 3.872 0.1168 -0.0731 -0.1082 26660TIP3 OH236553 5.252 6.857 1.594 0.2538 -0.2903 -0.3654 26660TIP3 H136554 5.259 6.946 1.562 -0.4530 -0.6762 -1.6690 26660TIP3 H236555 5.161 6.832 1.576 0.6713 -1.5517 -0.8235 26661TIP3 OH236556 7.129 0.056 8.322 0.2025 -1.0442 0.1836 26661TIP3 H136557 7.055 0.070 8.262 -0.1651 -1.7741 0.4452 26661TIP3 H236558 7.111 -0.029 8.361 0.4977 -0.6253 1.2484 26662TIP3 OH236559 7.800 6.828 12.909 0.2550 0.3662 -0.4348 26662TIP3 H136560 7.834 6.881 12.982 1.0044 -1.1833 0.3966 26662TIP3 H236561 7.722 6.876 12.879 -0.1178 1.0302 1.4240 26663TIP3 OH236562 10.466 2.000 1.821 0.1811 0.0821 0.6050 26663TIP3 H136563 10.507 2.076 1.863 -0.4668 -0.2499 1.8987 26663TIP3 H236564 10.536 1.959 1.771 0.6901 1.1746 0.3978 26664TIP3 OH236565 6.217 8.271 0.349 -0.0439 -0.0188 -0.1000 26664TIP3 H136566 6.239 8.361 0.375 0.7763 -0.2149 -0.1011 26664TIP3 H236567 6.269 8.256 0.270 0.5842 -0.8294 0.4540 26665TIP3 OH236568 6.303 2.286 9.400 0.4114 0.0462 0.3600 26665TIP3 H136569 6.357 2.207 9.403 0.2681 -0.1250 -0.8515 26665TIP3 H236570 6.307 2.313 9.308 0.1043 1.2023 0.6776 26666TIP3 OH236571 10.096 4.441 11.040 0.1403 0.4341 -0.4323 26666TIP3 H136572 10.043 4.520 11.039 -0.5342 0.0863 2.1981 26666TIP3 H236573 10.055 4.384 10.974 0.1791 1.9394 -1.8038 26667TIP3 OH236574 7.698 11.158 12.167 -0.0993 0.1622 0.1293 26667TIP3 H136575 7.777 11.211 12.173 0.9338 -1.0310 -1.7743 26667TIP3 H236576 7.627 11.221 12.161 0.8021 1.2753 0.7684 26668TIP3 OH236577 7.997 3.785 1.069 -0.9047 -0.3122 0.0306 26668TIP3 H136578 8.083 3.744 1.070 -0.2725 0.9956 -0.4306 26668TIP3 H236579 7.955 3.752 1.149 -0.0691 -1.1087 0.1591 26669TIP3 OH236580 7.837 9.319 2.493 -0.0123 -0.0628 0.1112 26669TIP3 H136581 7.915 9.298 2.544 0.1026 -0.2103 -0.1234 26669TIP3 H236582 7.866 9.383 2.428 0.0769 -0.6491 -0.4357 26670TIP3 OH236583 10.285 1.179 4.431 -0.5920 -0.1016 0.1068 26670TIP3 H136584 10.297 1.260 4.479 1.9445 0.3446 -1.0926 26670TIP3 H236585 10.256 1.207 4.344 0.0186 -0.4767 -0.2261 26671TIP3 OH236586 1.004 7.970 10.015 0.7921 0.2013 0.6331 26671TIP3 H136587 1.074 7.913 10.047 1.7541 1.6008 1.1517 26671TIP3 H236588 1.004 8.044 10.076 -0.4054 0.7675 -0.0151 26672TIP3 OH236589 10.256 0.443 1.764 -0.3010 -0.0970 0.7099 26672TIP3 H136590 10.179 0.498 1.772 0.3654 0.9097 0.4495 26672TIP3 H236591 10.235 0.380 1.695 -1.4971 -0.9281 1.7984 26673TIP3 OH236592 2.852 11.251 0.182 0.3083 -0.5534 0.1357 26673TIP3 H136593 2.842 11.260 0.087 -2.8957 -1.5382 0.2369 26673TIP3 H236594 2.848 11.341 0.215 1.3628 -0.2098 -0.6172 26674TIP3 OH236595 9.886 10.703 0.657 0.6081 -0.5445 0.4049 26674TIP3 H136596 9.907 10.613 0.632 0.6921 -0.4406 0.0966 26674TIP3 H236597 9.962 10.754 0.631 -0.8691 0.2180 -2.9089 26675TIP3 OH236598 7.090 9.144 13.563 0.0343 -0.5581 0.2795 26675TIP3 H136599 7.131 9.228 13.582 0.5700 -0.9249 0.7567 26675TIP3 H236600 7.154 9.097 13.509 -0.2204 -0.7004 0.0956 26676TIP3 OH236601 10.792 10.171 1.558 0.6893 0.0709 0.0440 26676TIP3 H136602 10.750 10.214 1.484 0.9955 1.3473 0.5918 26676TIP3 H236603 10.873 10.135 1.522 0.5969 0.2579 -0.3515 26677TIP3 OH236604 2.676 6.726 12.346 0.3481 -0.0902 -0.0024 26677TIP3 H136605 2.769 6.706 12.334 0.5733 -0.2722 1.7660 26677TIP3 H236606 2.640 6.647 12.388 -0.0540 0.8814 1.5478 26678TIP3 OH236607 1.750 1.560 4.528 -0.2900 0.6683 0.1586 26678TIP3 H136608 1.785 1.596 4.446 -0.8571 1.7185 0.3501 26678TIP3 H236609 1.824 1.563 4.588 -0.1261 0.8312 -0.0483 26679TIP3 OH236610 8.478 1.290 5.072 -0.5884 -0.1212 0.1810 26679TIP3 H136611 8.561 1.242 5.071 -0.5886 -0.1228 0.3267 26679TIP3 H236612 8.419 1.237 5.019 -0.4978 -0.1217 0.0789 26680TIP3 OH236613 10.386 1.664 4.243 0.0176 0.1977 -0.5179 26680TIP3 H136614 10.463 1.717 4.261 -1.5813 2.3825 0.2320 26680TIP3 H236615 10.345 1.706 4.168 -0.5849 -0.8234 -0.7803 26681TIP3 OH236616 1.660 4.671 13.014 0.1142 -0.0055 -0.0384 26681TIP3 H136617 1.600 4.599 12.993 -1.6236 -0.0327 4.0165 26681TIP3 H236618 1.746 4.631 13.019 -0.5339 -1.4112 0.2263 26682TIP3 OH236619 0.694 10.534 10.671 0.5039 0.4177 -0.5282 26682TIP3 H136620 0.730 10.537 10.760 2.0262 0.5035 -1.1075 26682TIP3 H236621 0.607 10.572 10.678 0.3965 -0.0725 1.0151 26683TIP3 OH236622 4.798 6.586 1.236 0.5432 1.0702 -0.2555 26683TIP3 H136623 4.859 6.551 1.301 -1.0228 -0.2662 0.5758 26683TIP3 H236624 4.772 6.510 1.184 -3.4910 0.5845 2.0336 26684TIP3 OH236625 4.467 10.919 4.175 0.2790 0.5885 -0.3524 26684TIP3 H136626 4.473 10.995 4.233 0.7141 -0.3417 0.8849 26684TIP3 H236627 4.425 10.852 4.228 1.2280 -0.4796 -0.8970 26685TIP3 OH236628 6.563 2.027 11.431 0.2755 0.4847 0.1645 26685TIP3 H136629 6.512 1.999 11.506 -1.8552 -0.2430 -1.4734 26685TIP3 H236630 6.613 1.949 11.405 -1.7174 -0.3815 -1.2680 26686TIP3 OH236631 9.668 4.561 2.474 -0.1035 0.3985 0.3538 26686TIP3 H136632 9.750 4.575 2.425 -0.4909 -0.3386 -0.5249 26686TIP3 H236633 9.675 4.620 2.549 -0.8639 4.0521 -2.1749 26687TIP3 OH236634 0.139 9.331 12.382 0.4501 0.1980 -0.5158 26687TIP3 H136635 0.120 9.402 12.444 -1.1098 0.4976 -1.2689 26687TIP3 H236636 0.215 9.361 12.333 -0.1263 1.3316 -0.7559 26688TIP3 OH236637 3.295 1.939 1.912 0.4708 -0.4119 -0.1106 26688TIP3 H136638 3.315 1.980 1.996 -1.3763 0.4210 -0.0204 26688TIP3 H236639 3.355 1.865 1.906 2.2893 0.9182 0.8201 26689TIP3 OH236640 3.157 2.766 4.643 -0.3567 -0.3465 0.0531 26689TIP3 H136641 3.249 2.779 4.623 -0.5925 2.2289 0.1963 26689TIP3 H236642 3.154 2.753 4.738 -0.1267 -0.7591 0.0043 26690TIP3 OH236643 5.360 3.348 2.107 -0.1160 0.5980 0.1259 26690TIP3 H136644 5.429 3.413 2.117 -0.1698 0.5308 1.0436 26690TIP3 H236645 5.279 3.398 2.106 -0.0602 0.6827 -1.0232 26691TIP3 OH236646 4.022 2.998 13.238 0.3685 -0.5458 -1.6125 26691TIP3 H136647 4.028 2.917 13.187 -2.3760 -0.1210 -2.8084 26691TIP3 H236648 3.975 2.972 13.318 0.5910 -0.3574 -1.4195 26692TIP3 OH236649 1.783 0.682 2.785 -0.1450 0.2297 0.1466 26692TIP3 H136650 1.748 0.613 2.841 -1.3825 0.4231 -0.3553 26692TIP3 H236651 1.815 0.637 2.707 1.2560 -0.0025 0.8238 26693TIP3 OH236652 4.337 5.851 13.272 -0.0783 -0.4907 -0.0090 26693TIP3 H136653 4.352 5.797 13.195 -1.2375 0.9833 -1.3385 26693TIP3 H236654 4.306 5.935 13.237 -1.2968 0.0109 2.0713 26694TIP3 OH236655 10.696 9.305 2.785 0.5382 -0.0066 0.4433 26694TIP3 H136656 10.661 9.391 2.764 -0.0995 -0.2506 0.4879 26694TIP3 H236657 10.647 9.276 2.862 -1.2649 -1.5695 -1.1668 26695TIP3 OH236658 10.960 2.530 1.479 -0.1754 -0.4548 0.5515 26695TIP3 H136659 10.878 2.565 1.443 0.1601 -0.4882 -0.2620 26695TIP3 H236660 10.933 2.456 1.532 -0.9822 1.3620 2.8619 26696TIP3 OH236661 2.049 6.974 11.168 0.2338 0.2004 0.5852 26696TIP3 H136662 1.965 6.971 11.213 -0.4233 -0.6941 -0.6205 26696TIP3 H236663 2.090 6.889 11.189 -0.6802 -0.8310 -1.5071 26697TIP3 OH236664 9.892 11.482 13.533 0.1357 0.2872 0.1093 26697TIP3 H136665 9.818 11.426 13.557 -0.0021 -0.3150 -1.5610 26697TIP3 H236666 9.868 11.569 13.565 -0.9482 -0.0499 0.2642 26698TIP3 OH236667 7.581 0.175 0.559 -0.1569 0.2793 0.6263 26698TIP3 H136668 7.499 0.193 0.512 -0.6337 -0.3883 1.1838 26698TIP3 H236669 7.569 0.088 0.595 0.8042 0.1879 0.7335 26699TIP3 OH236670 2.098 1.695 10.794 -0.7511 0.0240 -0.3229 26699TIP3 H136671 2.186 1.657 10.793 -0.7161 0.1002 -0.1909 26699TIP3 H236672 2.087 1.733 10.707 0.6299 2.9176 0.6449 26700TIP3 OH236673 10.656 5.329 9.661 0.2079 -0.2771 -0.1154 26700TIP3 H136674 10.695 5.304 9.577 0.6398 -3.5171 0.8783 26700TIP3 H236675 10.724 5.379 9.706 0.7298 -0.2527 -0.9218 26701TIP3 OH236676 10.906 0.110 2.612 -0.2949 -0.2465 -0.1686 26701TIP3 H136677 10.994 0.074 2.624 -0.2333 0.3637 1.4717 26701TIP3 H236678 10.905 0.190 2.665 -1.3147 0.6681 -1.5005 26702TIP3 OH236679 5.152 4.614 10.193 -0.4109 -0.1246 0.9237 26702TIP3 H136680 5.159 4.623 10.288 -0.7321 -2.0943 1.1749 26702TIP3 H236681 5.108 4.529 10.180 1.0530 -0.6534 -0.9857 26703TIP3 OH236682 11.040 1.512 12.874 -0.1571 0.9099 0.5296 26703TIP3 H136683 11.085 1.446 12.822 0.6521 -0.1194 2.4455 26703TIP3 H236684 11.028 1.472 12.960 -1.5901 2.4759 1.1354 26704TIP3 OH236685 11.150 9.554 3.260 -0.2885 0.1014 -0.0963 26704TIP3 H136686 11.144 9.613 3.335 0.0410 0.8662 -0.6580 26704TIP3 H236687 11.098 9.596 3.192 -0.4567 -0.5100 -0.3551 26705TIP3 OH236688 5.096 3.149 3.566 0.4623 -0.6173 -1.0438 26705TIP3 H136689 5.184 3.186 3.577 -0.0195 0.5220 -0.9363 26705TIP3 H236690 5.046 3.184 3.640 -0.0613 -1.3393 -1.0492 26706TIP3 OH236691 7.253 8.791 1.301 0.4717 -0.2736 0.1526 26706TIP3 H136692 7.317 8.837 1.246 -0.0901 -1.1840 -1.3330 26706TIP3 H236693 7.305 8.734 1.357 1.3025 2.9009 2.9572 26707TIP3 OH236694 8.311 11.008 5.079 0.4206 -0.1999 0.1688 26707TIP3 H136695 8.350 11.029 4.995 1.6333 -0.2016 0.7081 26707TIP3 H236696 8.222 10.980 5.058 0.2705 1.0179 -0.9825 26708TIP3 OH236697 0.785 1.199 0.361 0.3103 0.7072 -0.4390 26708TIP3 H136698 0.739 1.257 0.299 -0.1374 0.2391 -0.5520 26708TIP3 H236699 0.876 1.201 0.332 0.7111 2.9070 0.7482 26709TIP3 OH236700 10.100 4.748 2.507 -0.2423 0.1182 -0.4957 26709TIP3 H136701 10.153 4.746 2.587 1.3342 -0.8288 -1.5167 26709TIP3 H236702 10.087 4.841 2.490 0.9540 0.3828 -0.1031 26710TIP3 OH236703 2.175 0.075 1.431 -0.4013 -0.3515 -0.4062 26710TIP3 H136704 2.213 0.022 1.362 -1.4627 -2.3622 0.4739 26710TIP3 H236705 2.188 0.165 1.402 2.3107 -1.0079 -1.5099 26711TIP3 OH236706 9.218 10.753 9.845 0.1186 -0.2039 -0.1390 26711TIP3 H136707 9.223 10.685 9.912 -0.1339 -0.6617 -0.5773 26711TIP3 H236708 9.282 10.818 9.873 0.2683 -0.5538 0.3589 26712TIP3 OH236709 10.916 5.261 1.495 -0.8903 -0.5979 0.3142 26712TIP3 H136710 10.901 5.185 1.439 -1.2432 -1.0170 0.9667 26712TIP3 H236711 10.891 5.336 1.440 2.6358 -0.5880 -1.5493 26713TIP3 OH236712 10.630 2.963 13.116 0.2328 0.3667 0.0221 26713TIP3 H136713 10.690 3.037 13.120 -0.0177 0.5568 0.3988 26713TIP3 H236714 10.683 2.888 13.142 0.6399 0.3068 -0.9373 26714TIP3 OH236715 10.981 10.653 0.199 -0.0996 0.6469 -0.1896 26714TIP3 H136716 11.033 10.731 0.218 -0.5639 0.7980 0.4859 26714TIP3 H236717 10.894 10.674 0.233 -0.9836 0.9127 -2.4166 26715TIP3 OH236718 6.242 3.146 9.601 -0.2612 0.1365 0.0450 26715TIP3 H136719 6.173 3.079 9.596 0.3139 -0.4489 -0.1880 26715TIP3 H236720 6.243 3.186 9.515 0.0249 -0.2001 -0.1112 26716TIP3 OH236721 8.401 2.176 9.460 -0.6664 0.0211 0.1096 26716TIP3 H136722 8.413 2.113 9.389 0.6285 -1.0343 1.2086 26716TIP3 H236723 8.487 2.217 9.470 -1.4780 2.0150 -0.5704 26717TIP3 OH236724 11.081 3.492 1.507 0.5610 0.5615 -0.1601 26717TIP3 H136725 11.138 3.430 1.463 3.2036 2.8687 -0.2806 26717TIP3 H236726 10.998 3.488 1.458 1.3676 -1.2636 -1.4647 26718TIP3 OH236727 3.904 4.936 12.790 0.7899 0.5617 0.1809 26718TIP3 H136728 3.991 4.958 12.822 1.3963 1.9894 -2.2365 26718TIP3 H236729 3.916 4.854 12.741 0.3043 -0.4071 1.6220 26719TIP3 OH236730 8.335 2.030 2.641 0.5266 -0.4986 0.2318 26719TIP3 H136731 8.342 2.040 2.546 0.0597 -0.4932 0.1957 26719TIP3 H236732 8.406 2.083 2.677 -0.9105 1.6762 0.0001 26720TIP3 OH236733 10.201 10.308 1.059 -0.4490 -0.3666 -0.0892 26720TIP3 H136734 10.152 10.226 1.065 -2.2042 0.5922 -0.5688 26720TIP3 H236735 10.225 10.328 1.149 -1.0053 -0.8424 0.1748 26721TIP3 OH236736 9.874 6.297 10.440 -0.6624 0.2182 0.2120 26721TIP3 H136737 9.787 6.310 10.478 -0.9413 1.8792 -0.9017 26721TIP3 H236738 9.867 6.216 10.390 -0.6640 -1.2984 2.4914 26722TIP3 OH236739 10.579 2.507 0.073 -0.3675 -0.2562 -0.3280 26722TIP3 H136740 10.596 2.426 0.026 -1.7937 0.0664 -1.4724 26722TIP3 H236741 10.641 2.506 0.146 -0.4948 -2.4429 -0.2057 26723TIP3 OH236742 1.059 4.283 0.413 -0.9397 -0.9019 -0.0632 26723TIP3 H136743 1.030 4.305 0.501 -0.4785 -1.4326 0.2307 26723TIP3 H236744 1.100 4.363 0.380 1.5141 -1.4919 1.3136 26724TIP3 OH236745 10.477 2.604 0.442 0.2399 0.4229 -0.4157 26724TIP3 H136746 10.510 2.688 0.475 1.4986 0.0266 -0.6101 26724TIP3 H236747 10.421 2.627 0.368 0.5143 1.0987 -0.4189 26725TIP3 OH236748 9.139 11.247 3.134 -0.1341 0.4997 -0.5513 26725TIP3 H136749 9.208 11.303 3.170 0.9376 0.3616 -2.2992 26725TIP3 H236750 9.146 11.166 3.184 0.7848 0.5937 -0.5090 26726TIP3 OH236751 4.899 9.801 1.448 0.1681 0.8440 -0.5948 26726TIP3 H136752 4.876 9.722 1.496 0.4677 0.8019 -0.5219 26726TIP3 H236753 4.866 9.873 1.502 2.0391 0.8956 0.5686 26727TIP3 OH236754 10.073 8.293 2.568 -0.3509 0.0558 -0.3619 26727TIP3 H136755 10.096 8.225 2.631 0.8395 3.2593 3.0095 26727TIP3 H236756 9.977 8.290 2.563 -0.2921 -3.2286 -2.2146 26728TIP3 OH236757 10.944 2.905 13.320 0.0898 0.5949 0.1443 26728TIP3 H136758 10.980 2.941 13.401 0.0896 1.7558 -0.3418 26728TIP3 H236759 10.981 2.817 13.314 -1.3506 -0.2251 2.3098 26729TIP3 OH236760 6.927 2.017 0.112 0.1000 0.0398 0.3635 26729TIP3 H136761 6.880 2.029 0.029 0.5340 -1.4967 -0.1367 26729TIP3 H236762 6.870 1.960 0.164 -0.1501 0.9641 1.1266 26730TIP3 OH236763 4.154 10.377 10.503 0.1377 0.5779 -0.0534 26730TIP3 H136764 4.250 10.382 10.501 0.0976 1.2581 -0.6602 26730TIP3 H236765 4.130 10.356 10.412 -0.2593 -0.2278 0.2310 26731TIP3 OH236766 6.102 7.515 12.040 0.2608 0.6422 0.1608 26731TIP3 H136767 6.161 7.494 12.112 -0.3496 -1.3682 0.1383 26731TIP3 H236768 6.024 7.551 12.083 -0.0310 -0.3798 0.5016 26732TIP3 OH236769 10.855 0.663 2.414 -0.4641 0.0415 -0.5462 26732TIP3 H136770 10.949 0.677 2.421 -0.7041 1.9264 -0.4646 26732TIP3 H236771 10.819 0.751 2.397 -2.2474 -0.5392 0.0107 26733TIP3 OH236772 4.509 1.023 10.334 0.2231 -0.3108 0.0963 26733TIP3 H136773 4.486 1.113 10.312 0.7274 -0.1615 0.1567 26733TIP3 H236774 4.425 0.978 10.345 -0.0499 0.4576 1.3287 26734TIP3 OH236775 3.500 1.205 2.530 0.7664 -0.3976 0.0459 26734TIP3 H136776 3.493 1.286 2.480 0.1559 -0.1080 0.5816 26734TIP3 H236777 3.560 1.227 2.602 1.7696 -0.8577 -0.6259 26735TIP3 OH236778 5.700 11.125 10.312 0.5709 -0.5475 0.4229 26735TIP3 H136779 5.767 11.170 10.260 -0.8184 -1.1094 -1.9912 26735TIP3 H236780 5.750 11.080 10.380 2.4590 0.5375 -0.1597 26736TIP3 OH236781 1.058 5.926 10.162 0.4242 0.6918 0.1649 26736TIP3 H136782 1.083 5.834 10.168 1.6062 0.7636 -2.2975 26736TIP3 H236783 0.982 5.927 10.104 -0.3357 1.1806 1.1522 26737TIP3 OH236784 1.768 4.263 11.722 -0.1068 -0.4083 0.2276 26737TIP3 H136785 1.743 4.355 11.736 -1.2036 -0.5900 -0.4170 26737TIP3 H236786 1.693 4.213 11.753 -0.1853 -1.0137 -0.8896 26738TIP3 OH236787 8.269 5.212 3.299 -0.2436 -0.2075 0.1270 26738TIP3 H136788 8.291 5.179 3.386 1.7281 -3.3482 -1.3581 26738TIP3 H236789 8.196 5.157 3.270 0.6603 -0.8402 -1.0347 26739TIP3 OH236790 10.195 10.165 10.921 -0.0540 0.4751 -0.1610 26739TIP3 H136791 10.147 10.235 10.966 -0.4358 -0.4377 0.8896 26739TIP3 H236792 10.172 10.176 10.829 -0.1761 1.6735 -0.0143 26740TIP3 OH236793 11.491 1.468 13.356 -0.2355 0.6382 0.3108 26740TIP3 H136794 11.511 1.506 13.442 1.1034 1.8493 -0.4888 26740TIP3 H236795 11.568 1.418 13.333 -0.8320 -0.1863 0.0574 26741TIP3 OH236796 1.917 6.290 11.825 0.2527 -0.4252 -0.1693 26741TIP3 H136797 1.850 6.257 11.765 1.6427 -1.0176 -1.4711 26741TIP3 H236798 1.870 6.305 11.907 -1.5053 -0.5953 -1.0891 26742TIP3 OH236799 6.791 6.447 11.473 0.5436 -0.3881 0.3415 26742TIP3 H136800 6.874 6.474 11.513 0.7799 -1.2513 0.4521 26742TIP3 H236801 6.734 6.522 11.485 1.6963 0.7502 -0.9291 26743TIP3 OH236802 2.873 5.984 0.636 0.6205 0.6832 0.0535 26743TIP3 H136803 2.969 5.979 0.631 0.8907 2.2208 2.1648 26743TIP3 H236804 2.855 6.001 0.728 -1.7346 0.2016 -0.2559 26744TIP3 OH236805 7.486 7.527 13.113 0.1762 -0.2597 0.0570 26744TIP3 H136806 7.425 7.509 13.042 3.3902 -1.8587 -2.5915 26744TIP3 H236807 7.436 7.512 13.193 -2.9261 -1.0037 -1.8696 26745TIP3 OH236808 11.065 3.183 1.316 -0.3530 -0.0662 -0.3809 26745TIP3 H136809 11.158 3.179 1.292 0.0266 2.5431 0.3563 26745TIP3 H236810 11.058 3.129 1.394 0.0840 -1.9015 -1.5405 26746TIP3 OH236811 10.919 1.338 2.308 -0.0807 0.5952 -0.6545 26746TIP3 H136812 10.924 1.423 2.351 0.3530 0.1682 0.1696 26746TIP3 H236813 10.834 1.302 2.334 -0.0814 0.5952 -0.6577 26747TIP3 OH236814 3.491 0.126 8.857 0.2340 -0.1071 0.8029 26747TIP3 H136815 3.489 0.162 8.769 0.8825 1.0445 1.2355 26747TIP3 H236816 3.493 0.031 8.844 -1.3696 -0.0379 -0.3740 26748TIP3 OH236817 7.771 5.467 4.267 0.4192 0.5785 -0.4986 26748TIP3 H136818 7.755 5.404 4.337 1.1977 1.5843 0.6205 26748TIP3 H236819 7.689 5.516 4.259 0.9092 1.7439 1.0883 26749TIP3 OH236820 7.421 5.123 3.392 -0.1437 0.0677 -0.1932 26749TIP3 H136821 7.499 5.073 3.412 -0.0679 0.3041 0.1028 26749TIP3 H236822 7.418 5.126 3.296 -0.3379 -0.7909 -0.2196 26750TIP3 OH236823 7.391 1.652 1.395 -0.2176 0.6267 0.1322 26750TIP3 H136824 7.408 1.737 1.435 3.0920 0.0215 0.3197 26750TIP3 H236825 7.471 1.632 1.347 -1.5456 -1.6636 -1.3193 26751TIP3 OH236826 4.428 11.413 2.603 -0.3506 0.1899 -0.2841 26751TIP3 H136827 4.467 11.365 2.676 -2.4658 0.1437 0.8882 26751TIP3 H236828 4.339 11.379 2.597 -0.6604 1.2043 -1.9989 26752TIP3 OH236829 0.500 1.091 13.228 -0.0854 -0.5968 0.5026 26752TIP3 H136830 0.551 1.057 13.302 -0.4514 1.2380 1.6552 26752TIP3 H236831 0.410 1.069 13.250 -0.3741 1.3535 1.4690 26753TIP3 OH236832 5.192 3.758 1.878 -0.1567 0.2539 0.6193 26753TIP3 H136833 5.147 3.842 1.881 -1.0455 -0.2180 0.7781 26753TIP3 H236834 5.285 3.781 1.881 -0.2224 1.3996 -2.3310 26754TIP3 OH236835 7.337 8.966 1.083 -0.1498 -0.0336 0.1578 26754TIP3 H136836 7.244 8.940 1.083 0.2579 -1.6420 -0.9491 26754TIP3 H236837 7.342 9.035 1.016 -0.3753 -0.6916 -0.5540 26755TIP3 OH236838 10.181 7.407 2.960 -0.0091 -0.2437 -0.2460 26755TIP3 H136839 10.211 7.327 3.004 0.4254 0.0890 0.0737 26755TIP3 H236840 10.088 7.412 2.980 0.1412 -0.2141 0.4603 26756TIP3 OH236841 2.500 6.988 2.742 0.4192 0.1716 0.5936 26756TIP3 H136842 2.514 6.954 2.654 -2.6270 -0.5628 0.2991 26756TIP3 H236843 2.505 7.083 2.732 2.6359 0.0608 0.1868 26757TIP3 OH236844 1.790 2.133 4.260 0.3591 -0.2247 0.8202 26757TIP3 H136845 1.874 2.098 4.229 0.6541 1.6082 -0.6159 26757TIP3 H236846 1.728 2.111 4.191 0.5317 1.8405 -0.0785 26758TIP3 OH236847 4.278 3.982 2.983 -0.3318 0.5994 -0.3898 26758TIP3 H136848 4.347 3.933 3.027 1.4590 0.9650 -2.6441 26758TIP3 H236849 4.198 3.956 3.028 1.2468 0.4752 2.6303 26759TIP3 OH236850 3.259 8.675 12.943 0.5915 -0.3721 0.0885 26759TIP3 H136851 3.269 8.640 12.855 0.1704 -1.8468 0.5981 26759TIP3 H236852 3.165 8.666 12.962 0.9004 -1.4449 1.2118 26760TIP3 OH236853 3.396 2.328 5.054 -0.0144 -0.1072 -0.0290 26760TIP3 H136854 3.315 2.378 5.042 -0.3988 -0.9055 -0.8825 26760TIP3 H236855 3.418 2.295 4.966 1.6086 0.6340 0.0572 26761TIP3 OH236856 1.760 9.642 13.180 -0.1900 0.2476 -0.1746 26761TIP3 H136857 1.684 9.584 13.178 -0.9385 1.0054 2.0427 26761TIP3 H236858 1.745 9.704 13.108 -1.6412 0.2952 0.1351 26762TIP3 OH236859 9.689 10.038 13.610 -0.0544 -0.5962 0.3983 26762TIP3 H136860 9.749 10.091 13.558 3.2553 -3.2595 1.1704 26762TIP3 H236861 9.627 10.003 13.546 -0.2284 1.4089 -0.6088 26763TIP3 OH236862 10.476 5.593 1.679 0.0612 0.7284 -0.4509 26763TIP3 H136863 10.474 5.538 1.601 0.3651 1.3890 -0.9288 26763TIP3 H236864 10.398 5.568 1.728 -0.8787 1.2600 -1.6272 26764TIP3 OH236865 1.735 6.072 4.349 -0.1118 0.0456 -0.8059 26764TIP3 H136866 1.703 6.118 4.426 0.3601 -0.6983 -0.1529 26764TIP3 H236867 1.798 6.131 4.309 -0.1060 0.2971 -0.4267 26765TIP3 OH236868 8.971 9.308 4.298 -0.5879 -0.1223 0.3986 26765TIP3 H136869 8.966 9.357 4.380 -1.1836 -0.1029 0.3580 26765TIP3 H236870 8.883 9.314 4.262 -0.4633 -0.5771 0.0144 26766TIP3 OH236871 5.320 4.476 3.383 0.5145 -0.6126 -0.4462 26766TIP3 H136872 5.296 4.540 3.316 0.6984 -1.0271 -0.9138 26766TIP3 H236873 5.259 4.492 3.455 1.0131 0.5679 -0.2509 26767TIP3 OH236874 8.975 9.599 0.616 0.0965 0.4272 -0.2681 26767TIP3 H136875 9.013 9.546 0.686 0.7388 -1.0098 -1.6338 26767TIP3 H236876 8.883 9.573 0.613 0.2607 -0.1531 -0.4917 26768TIP3 OH236877 0.533 5.143 1.966 -0.2966 0.0835 0.3517 26768TIP3 H136878 0.486 5.161 1.884 1.4735 1.0545 -0.5064 26768TIP3 H236879 0.585 5.064 1.947 1.4225 1.2623 -0.1002 26769TIP3 OH236880 1.558 4.123 4.761 -0.5331 0.0758 0.5069 26769TIP3 H136881 1.591 4.106 4.849 -0.7061 -0.0684 0.5442 26769TIP3 H236882 1.549 4.036 4.722 -0.0379 0.1601 0.1918 26770TIP3 OH236883 8.322 9.929 -0.014 0.0656 0.4021 0.1524 26770TIP3 H136884 8.258 9.869 0.023 -1.3709 1.4305 -0.5568 26770TIP3 H236885 8.290 10.016 0.011 0.3927 1.0047 -1.4137 26771TIP3 OH236886 9.933 0.360 0.327 -0.0650 -0.2942 0.1376 26771TIP3 H136887 9.892 0.435 0.370 -0.8221 -0.3000 -0.5632 26771TIP3 H236888 10.027 0.377 0.335 -0.2151 0.4446 0.4739 26772TIP3 OH236889 3.265 7.809 0.713 -1.0226 -0.1773 -0.2456 26772TIP3 H136890 3.299 7.864 0.783 -0.9000 0.0929 -0.5130 26772TIP3 H236891 3.326 7.735 0.708 -0.3343 0.4215 -0.8762 26773TIP3 OH236892 10.010 10.130 4.419 -0.3575 -0.1864 -0.6386 26773TIP3 H136893 10.065 10.208 4.428 -0.0697 -0.4308 -0.1955 26773TIP3 H236894 10.019 10.085 4.503 -2.1937 0.3751 -0.0914 26774TIP3 OH236895 1.567 3.018 3.901 0.6735 -0.3984 0.4745 26774TIP3 H136896 1.597 2.930 3.922 1.7778 0.0060 0.6160 26774TIP3 H236897 1.644 3.063 3.867 -0.3058 -0.0793 -1.5296 26775TIP3 OH236898 7.074 5.693 13.510 -0.0424 -0.3272 0.5688 26775TIP3 H136899 7.092 5.765 13.449 0.7962 -0.0169 1.1639 26775TIP3 H236900 7.158 5.647 13.517 -0.7206 -1.8169 -0.3520 26776TIP3 OH236901 7.249 4.162 11.335 -0.0214 -0.0116 0.8296 26776TIP3 H136902 7.186 4.211 11.282 0.8405 0.5422 0.2814 26776TIP3 H236903 7.318 4.138 11.273 -0.6109 -2.3115 0.9861 26777TIP3 OH236904 11.307 8.953 0.009 -0.0339 -0.4592 -0.0221 26777TIP3 H136905 11.231 8.972 0.064 -0.5257 -0.2378 -0.7512 26777TIP3 H236906 11.354 9.036 0.004 -0.1252 -0.4145 -0.1382 26778TIP3 OH236907 1.661 5.406 3.834 -0.3092 -0.2261 -0.0594 26778TIP3 H136908 1.660 5.460 3.755 2.1215 -0.2788 -0.2147 26778TIP3 H236909 1.581 5.353 3.828 -0.4949 0.2043 -2.1704 26779TIP3 OH236910 6.981 2.909 2.983 0.0733 -0.3346 -0.3703 26779TIP3 H136911 7.076 2.895 2.982 0.0430 -0.5689 -1.1796 26779TIP3 H236912 6.968 2.978 3.048 0.8268 -0.1104 -0.4401 26780TIP3 OH236913 1.591 11.284 9.916 0.2012 0.1195 -0.2996 26780TIP3 H136914 1.608 11.205 9.864 1.1810 -0.7460 1.2612 26780TIP3 H236915 1.677 11.310 9.949 -0.3461 0.8318 0.6162 26781TIP3 OH236916 5.429 5.112 12.002 0.0925 -0.6815 0.0951 26781TIP3 H136917 5.353 5.073 11.959 -0.0839 -0.5615 0.2918 26781TIP3 H236918 5.502 5.094 11.944 0.3397 -2.8040 0.9700 26782TIP3 OH236919 0.969 9.666 12.838 0.3925 0.4609 0.5606 26782TIP3 H136920 0.968 9.730 12.909 -2.1656 0.0470 1.0093 26782TIP3 H236921 0.957 9.718 12.758 4.9227 1.1228 0.0246 26783TIP3 OH236922 8.055 9.747 4.405 0.2327 -0.0707 0.1922 26783TIP3 H136923 8.051 9.693 4.327 0.2093 -1.4075 1.0960 26783TIP3 H236924 8.104 9.695 4.469 1.5515 1.5815 0.6329 26784TIP3 OH236925 8.817 10.688 3.289 -0.0122 -0.7744 0.4738 26784TIP3 H136926 8.785 10.645 3.209 0.1631 -1.4796 0.7743 26784TIP3 H236927 8.766 10.769 3.294 -0.7536 -1.2084 0.1883 26785TIP3 OH236928 0.557 1.853 2.760 -0.3324 0.0791 -0.0315 26785TIP3 H136929 0.502 1.895 2.694 -0.0179 -0.9005 -0.9541 26785TIP3 H236930 0.551 1.759 2.740 0.5246 -0.1601 0.7413 26786TIP3 OH236931 2.403 4.672 11.329 0.2606 0.0559 0.4403 26786TIP3 H136932 2.477 4.708 11.379 0.2703 0.0965 0.3969 26786TIP3 H236933 2.341 4.744 11.322 0.5763 0.2707 -0.2307 26787TIP3 OH236934 9.728 4.724 2.691 0.2235 0.0836 0.0631 26787TIP3 H136935 9.713 4.802 2.636 0.2010 0.0281 -0.0096 26787TIP3 H236936 9.644 4.710 2.736 -0.4815 -1.1546 -1.5215 26788TIP3 OH236937 7.331 0.917 12.995 -0.6719 -0.1420 0.8136 26788TIP3 H136938 7.287 0.998 13.021 -0.0652 0.2472 0.6481 26788TIP3 H236939 7.382 0.941 12.918 0.1085 -0.4837 1.2061 26789TIP3 OH236940 11.482 11.522 3.653 -0.4760 -0.5915 -0.0993 26789TIP3 H136941 11.473 11.447 3.595 0.9426 0.5138 -1.8418 26789TIP3 H236942 11.418 11.505 3.723 -2.5192 -1.8475 -2.1036 26790TIP3 OH236943 10.961 1.772 4.928 -0.2061 0.3094 -0.2374 26790TIP3 H136944 11.031 1.815 4.878 0.4360 -0.7241 -0.2479 26790TIP3 H236945 10.895 1.841 4.939 -0.3768 0.5953 -2.4845 26791TIP3 OH236946 10.240 5.728 1.295 -0.5229 -0.3673 0.0804 26791TIP3 H136947 10.213 5.700 1.383 -1.3213 -0.5276 -0.2017 26791TIP3 H236948 10.169 5.698 1.238 -1.0546 1.5352 -0.3462 26792TIP3 OH236949 11.520 8.811 1.983 0.4344 0.3487 -0.1489 26792TIP3 H136950 11.542 8.852 1.899 -0.7451 1.6671 0.1435 26792TIP3 H236951 11.600 8.765 2.009 1.1937 0.8774 -1.4389 26793TIP3 OH236952 9.993 8.597 11.459 0.1733 -0.4513 -0.5280 26793TIP3 H136953 10.051 8.618 11.386 3.3957 -0.6687 1.7855 26793TIP3 H236954 10.021 8.510 11.488 -0.5235 -0.0689 1.4238 26794TIP3 OH236955 10.120 1.338 0.774 0.0423 0.3928 0.4207 26794TIP3 H136956 10.089 1.378 0.855 0.4759 -0.6798 1.1466 26794TIP3 H236957 10.052 1.275 0.751 0.8101 -0.6926 1.0380 26795TIP3 OH236958 8.059 2.238 3.650 -0.0897 -0.0641 -0.3381 26795TIP3 H136959 8.054 2.331 3.626 0.5771 0.8111 2.5089 26795TIP3 H236960 7.989 2.197 3.599 -1.8990 2.4054 -0.0471 26796TIP3 OH236961 6.116 11.093 1.625 -0.7591 0.4901 -0.0148 26796TIP3 H136962 6.198 11.070 1.668 0.2062 2.3226 -0.7782 26796TIP3 H236963 6.142 11.144 1.549 -2.5447 -0.4397 -1.3327 26797TIP3 OH236964 11.197 6.678 3.633 0.0083 0.1433 -0.1293 26797TIP3 H136965 11.168 6.684 3.724 0.5039 -0.7060 0.0985 26797TIP3 H236966 11.277 6.731 3.629 0.7085 -0.8499 0.2604 26798TIP3 OH236967 6.926 8.957 0.786 0.2618 0.3410 -0.2743 26798TIP3 H136968 6.871 9.021 0.741 -0.9644 -0.0795 0.5725 26798TIP3 H236969 6.869 8.881 0.799 1.4220 -0.6144 -0.4915 26799TIP3 OH236970 5.048 0.756 1.253 -0.6100 0.4227 0.6041 26799TIP3 H136971 4.987 0.765 1.180 1.2352 0.8390 -0.9913 26799TIP3 H236972 5.028 0.830 1.310 1.0960 3.2034 -2.0811 26800TIP3 OH236973 5.238 11.604 10.641 -0.4731 0.6621 0.3747 26800TIP3 H136974 5.288 11.531 10.677 0.3938 1.3141 0.5272 26800TIP3 H236975 5.267 11.680 10.691 0.1371 1.4538 -1.1135 26801TIP3 OH236976 9.270 0.261 4.551 -0.0097 -0.0982 0.2423 26801TIP3 H136977 9.272 0.287 4.643 0.5851 -0.1793 0.2549 26801TIP3 H236978 9.287 0.167 4.551 -0.1390 -0.1236 0.0551 26802TIP3 OH236979 3.706 8.235 9.263 0.0012 0.0167 -0.3719 26802TIP3 H136980 3.631 8.176 9.271 1.2294 -1.6795 -0.8079 26802TIP3 H236981 3.671 8.311 9.217 -1.1127 -1.4240 -2.0424 26803TIP3 OH236982 5.995 2.974 0.222 0.5725 -0.5437 0.0468 26803TIP3 H136983 6.042 3.032 0.281 1.3599 -0.7441 -0.3785 26803TIP3 H236984 6.050 2.968 0.144 -0.1936 -0.7087 -0.5020 26804TIP3 OH236985 6.344 10.540 2.687 0.0333 0.2377 0.2171 26804TIP3 H136986 6.437 10.519 2.694 0.0023 -0.5597 -1.2661 26804TIP3 H236987 6.332 10.616 2.744 0.9019 -1.5264 2.9373 26805TIP3 OH236988 5.123 10.626 2.216 0.0807 0.6310 -0.2503 26805TIP3 H136989 5.153 10.620 2.125 0.1749 -2.8642 -0.1359 26805TIP3 H236990 5.088 10.714 2.224 0.0511 1.0634 -3.6782 26806TIP3 OH236991 0.482 10.849 1.072 -0.0648 0.6789 -0.5364 26806TIP3 H136992 0.534 10.925 1.048 1.2265 -0.1449 -0.4466 26806TIP3 H236993 0.404 10.886 1.113 0.3852 1.9540 -0.7690 26807TIP3 OH236994 3.859 4.131 3.182 0.3151 -0.3109 0.0330 26807TIP3 H136995 3.766 4.126 3.206 0.2924 -0.7987 -0.1243 26807TIP3 H236996 3.902 4.070 3.242 0.4908 -0.2902 -0.0733 26808TIP3 OH236997 8.306 10.733 10.579 -0.6921 -0.5303 -0.2347 26808TIP3 H136998 8.258 10.810 10.608 -1.3330 -0.6636 -0.9133 26808TIP3 H236999 8.398 10.760 10.581 -1.0038 0.7754 -1.9224 26809TIP3 OH237000 7.959 1.521 0.566 0.6531 -0.5169 0.1159 26809TIP3 H137001 7.875 1.526 0.522 1.4010 -2.3168 -1.6359 26809TIP3 H237002 8.016 1.579 0.515 0.9011 -0.6306 0.2629 26810TIP3 OH237003 11.558 6.812 12.762 -0.3188 -0.0896 0.1797 26810TIP3 H137004 11.588 6.830 12.851 -4.6799 -3.1037 2.6947 26810TIP3 H237005 11.609 6.736 12.735 -1.0121 -1.1025 1.5660 26811TIP3 OH237006 4.240 5.581 1.047 -0.4749 0.3105 -0.3363 26811TIP3 H137007 4.289 5.609 0.969 -0.5162 -1.4381 -1.0348 26811TIP3 H237008 4.216 5.663 1.091 0.2072 1.3141 -1.7529 26812TIP3 OH237009 10.776 3.347 3.399 -0.0449 -0.5711 0.8064 26812TIP3 H137010 10.691 3.375 3.432 -1.1601 -2.7663 -0.0097 26812TIP3 H237011 10.808 3.285 3.464 0.5231 -0.4265 0.6682 26813TIP3 OH237012 8.210 9.652 13.380 -0.0697 0.2039 0.5322 26813TIP3 H137013 8.303 9.650 13.358 0.1425 0.7969 1.3404 26813TIP3 H237014 8.181 9.739 13.355 -0.0961 0.4803 1.4871 26814TIP3 OH237015 11.506 0.415 4.232 0.1785 -0.1233 0.4307 26814TIP3 H137016 11.596 0.387 4.241 -0.0548 -0.7817 0.7805 26814TIP3 H237017 11.469 0.406 4.320 -0.5776 -1.1140 0.0224 26815TIP3 OH237018 4.021 11.124 1.595 0.5462 0.3511 0.1880 26815TIP3 H137019 4.043 11.216 1.589 -0.2570 0.7273 2.1534 26815TIP3 H237020 3.944 11.122 1.653 -0.8547 -1.3559 -1.6102 26816TIP3 OH237021 7.363 1.614 13.323 0.1074 -0.5075 -0.3606 26816TIP3 H137022 7.456 1.595 13.310 -0.3044 -1.9133 -1.4003 26816TIP3 H237023 7.325 1.612 13.236 -0.9479 -0.1325 0.0692 26817TIP3 OH237024 7.393 7.290 11.294 0.0491 1.0289 -0.0136 26817TIP3 H137025 7.333 7.359 11.321 -0.4364 0.9407 -0.8107 26817TIP3 H237026 7.478 7.318 11.326 -0.1452 1.9870 -0.2894 26818TIP3 OH237027 9.075 4.325 12.551 0.3941 -0.0662 -0.3029 26818TIP3 H137028 9.152 4.327 12.494 0.2320 -2.4925 -0.7292 26818TIP3 H237029 9.071 4.235 12.583 -0.7853 0.6825 1.8374 26819TIP3 OH237030 0.888 9.726 1.047 -0.1876 0.2908 -0.0429 26819TIP3 H137031 0.801 9.756 1.022 0.7485 2.9339 -0.3996 26819TIP3 H237032 0.946 9.800 1.030 2.0418 -1.0957 0.9261 26820TIP3 OH237033 3.993 8.343 2.769 -0.1349 -0.1067 -0.7876 26820TIP3 H137034 3.960 8.324 2.682 1.3613 1.3321 -1.7222 26820TIP3 H237035 4.088 8.350 2.758 -0.0868 2.2659 0.4754 26821TIP3 OH237036 3.878 10.224 0.863 -0.1140 0.3856 0.3573 26821TIP3 H137037 3.937 10.167 0.814 0.2155 0.6855 0.3976 26821TIP3 H237038 3.933 10.261 0.933 0.0815 1.9050 -0.5438 26822TIP3 OH237039 2.704 4.859 0.862 0.0598 -0.0027 -0.0601 26822TIP3 H137040 2.742 4.884 0.946 -0.5851 1.4300 -0.1759 26822TIP3 H237041 2.780 4.848 0.804 0.4434 0.0598 0.4211 26823TIP3 OH237042 8.285 1.188 4.866 0.2824 0.1665 0.2489 26823TIP3 H137043 8.330 1.154 4.789 0.3839 1.3127 -0.2151 26823TIP3 H237044 8.272 1.111 4.922 0.7643 -0.5702 -0.6259 26824TIP3 OH237045 5.395 4.166 2.926 -0.2361 -0.2591 -0.1719 26824TIP3 H137046 5.450 4.215 2.864 -0.0345 0.1528 0.3226 26824TIP3 H237047 5.398 4.218 3.007 -0.4226 -0.8341 0.2126 26825TIP3 OH237048 4.850 7.209 2.641 0.0642 -0.2702 0.5476 26825TIP3 H137049 4.825 7.226 2.550 -1.3404 -1.4325 0.6646 26825TIP3 H237050 4.901 7.285 2.667 -0.2933 0.5133 -0.9354 26826TIP3 OH237051 1.762 10.617 12.732 0.9657 0.5944 -0.0581 26826TIP3 H137052 1.755 10.671 12.810 -0.2810 -0.8002 0.8515 26826TIP3 H237053 1.844 10.568 12.744 -0.8034 -2.1249 2.1570 26827TIP3 OH237054 7.266 7.066 1.137 0.2551 0.3385 -0.1074 26827TIP3 H137055 7.201 7.128 1.170 1.2443 2.1557 -1.3767 26827TIP3 H237056 7.350 7.109 1.153 1.1274 -1.5634 0.7194 26828TIP3 OH237057 2.596 11.151 12.975 -0.6208 0.3311 -0.0423 26828TIP3 H137058 2.584 11.056 12.979 0.6392 0.1626 0.3326 26828TIP3 H237059 2.510 11.187 12.994 -0.9067 -0.7423 0.8081 26829TIP3 OH237060 9.905 7.434 2.980 0.4517 -0.3892 -0.6223 26829TIP3 H137061 9.872 7.363 2.925 -1.3640 0.9874 -1.4221 26829TIP3 H237062 9.848 7.508 2.960 2.0007 1.1899 0.5009 26830TIP3 OH237063 5.701 6.338 10.142 -0.0970 0.2863 0.9448 26830TIP3 H137064 5.681 6.368 10.231 1.3910 1.0750 1.0467 26830TIP3 H237065 5.796 6.333 10.139 -0.1110 0.4562 -0.6666 26831TIP3 OH237066 5.000 1.950 2.498 -0.7593 0.1241 0.2225 26831TIP3 H137067 5.032 1.899 2.423 1.4244 1.6351 0.0399 26831TIP3 H237068 4.933 1.894 2.537 -0.6256 -1.5455 -1.7264 26832TIP3 OH237069 9.892 3.084 3.969 -0.1183 -0.0074 -0.6352 26832TIP3 H137070 9.985 3.099 3.955 -0.3057 2.8509 0.4513 26832TIP3 H237071 9.866 3.152 4.031 -2.6617 -1.6158 0.2281 26833TIP3 OH237072 5.662 4.764 11.907 -0.3163 -0.6664 0.7255 26833TIP3 H137073 5.740 4.710 11.891 -0.4606 -0.2943 -1.6004 26833TIP3 H237074 5.696 4.853 11.915 -0.3712 -0.7036 1.4569 26834TIP3 OH237075 4.523 1.241 1.239 0.7283 0.0228 0.1865 26834TIP3 H137076 4.606 1.193 1.230 -0.4171 -2.6912 2.4138 26834TIP3 H237077 4.514 1.289 1.157 2.9423 -2.1673 -1.4968 26835TIP3 OH237078 10.605 8.213 2.186 0.5694 -0.2791 0.0104 26835TIP3 H137079 10.650 8.193 2.104 1.7551 -2.3946 1.0861 26835TIP3 H237080 10.640 8.298 2.212 0.8046 0.0324 -1.2702 26836TIP3 OH237081 1.463 10.727 1.877 -0.7490 0.1903 0.1215 26836TIP3 H137082 1.393 10.684 1.927 0.0353 -2.2536 -0.7025 26836TIP3 H237083 1.444 10.705 1.786 0.4180 0.5009 -0.2122 26837TIP3 OH237084 0.874 6.692 9.140 0.6431 -0.0423 0.7895 26837TIP3 H137085 0.970 6.700 9.136 0.6687 -0.6179 -0.8782 26837TIP3 H237086 0.845 6.712 9.051 -0.6574 -1.3208 0.8839 26838TIP3 OH237087 10.349 1.147 1.621 -0.0906 -0.4245 -0.3410 26838TIP3 H137088 10.305 1.202 1.556 0.9253 1.3006 0.3752 26838TIP3 H237089 10.442 1.150 1.597 0.4374 0.9535 1.6102 26839TIP3 OH237090 8.078 3.775 4.666 -0.1136 0.3565 0.1104 26839TIP3 H137091 8.025 3.842 4.711 -0.5008 -0.8541 1.5461 26839TIP3 H237092 8.108 3.718 4.736 -0.3293 -1.3549 -1.1455 26840TIP3 OH237093 0.942 5.326 2.543 0.7727 0.5102 0.2707 26840TIP3 H137094 0.972 5.404 2.497 0.5160 -0.0284 -0.8270 26840TIP3 H237095 1.013 5.306 2.605 1.0564 1.3148 0.2161 26841TIP3 OH237096 3.908 11.519 12.869 0.5140 0.6324 -0.5851 26841TIP3 H137097 3.936 11.607 12.897 0.0558 0.7145 -0.3815 26841TIP3 H237098 3.813 11.519 12.880 0.5048 0.1252 -0.6359 26842TIP3 OH237099 1.991 3.403 3.343 -0.0483 0.2072 0.2645 26842TIP3 H137100 2.011 3.375 3.254 1.6872 1.3168 0.2540 26842TIP3 H237101 1.916 3.461 3.333 -2.1431 -2.3706 0.0139 26843TIP3 OH237102 7.298 11.577 4.266 -0.0111 0.5261 0.1247 26843TIP3 H137103 7.238 11.522 4.217 -1.1777 1.7153 0.1739 26843TIP3 H237104 7.313 11.530 4.347 -1.5625 0.5948 0.4758 26844TIP3 OH237105 9.942 7.747 0.935 0.4015 -0.1215 0.3440 26844TIP3 H137106 9.928 7.824 0.989 0.8293 0.0327 0.2379 26844TIP3 H237107 10.021 7.706 0.970 0.0918 -0.6033 0.5013 26845TIP3 OH237108 9.692 9.669 0.930 -0.4042 0.0634 -0.2131 26845TIP3 H137109 9.754 9.727 0.886 -2.3750 2.3011 -0.1837 26845TIP3 H237110 9.616 9.666 0.872 -1.0834 -0.9947 0.6800 26846TIP3 OH237111 8.514 3.338 4.173 -0.4099 -0.8825 0.1567 26846TIP3 H137112 8.576 3.407 4.196 -1.2245 0.1614 -0.7496 26846TIP3 H237113 8.510 3.284 4.252 -0.0160 0.2768 1.0030 26847TIP3 OH237114 3.840 0.502 1.462 -0.0986 -0.1506 -0.2500 26847TIP3 H137115 3.919 0.540 1.424 0.3984 -0.6859 0.2298 26847TIP3 H237116 3.802 0.450 1.391 -0.5632 0.8822 -0.7823 26848TIP3 OH237117 8.326 7.322 12.541 -0.2885 -0.3224 -0.2602 26848TIP3 H137118 8.239 7.294 12.513 -0.8102 2.5492 -1.9040 26848TIP3 H237119 8.386 7.263 12.495 -1.3250 -0.3104 -1.6759 26849TIP3 OH237120 9.964 10.142 2.818 0.0008 0.5677 -0.3085 26849TIP3 H137121 10.007 10.068 2.861 3.2090 1.1849 -2.1477 26849TIP3 H237122 10.021 10.216 2.836 -2.8020 2.5922 0.9665 26850TIP3 OH237123 2.902 0.902 2.144 0.5296 -0.5479 -0.3862 26850TIP3 H137124 2.881 0.810 2.127 1.1202 -0.7155 -0.2415 26850TIP3 H237125 2.996 0.909 2.126 0.6956 -0.1982 0.5416 26851TIP3 OH237126 6.890 1.167 0.669 -0.2586 0.4778 0.1402 26851TIP3 H137127 6.964 1.226 0.651 -0.5791 0.1678 -2.5144 26851TIP3 H237128 6.919 1.116 0.745 1.8923 0.9541 -0.2821 26852TIP3 OH237129 8.928 1.451 1.057 0.4653 -0.2094 0.3624 26852TIP3 H137130 8.867 1.525 1.055 1.0712 0.2881 -0.3089 26852TIP3 H237131 8.908 1.406 1.139 2.0562 2.4017 2.3960 26853TIP3 OH237132 11.163 8.354 9.953 -0.4399 0.2736 0.2959 26853TIP3 H137133 11.103 8.280 9.942 -2.3931 1.6564 1.0130 26853TIP3 H237134 11.206 8.363 9.868 -2.7235 0.4042 -0.9360 26854TIP3 OH237135 0.508 3.346 2.530 0.3088 -0.2031 -0.3673 26854TIP3 H137136 0.514 3.288 2.454 1.8020 -2.3254 1.2184 26854TIP3 H237137 0.594 3.388 2.535 -0.0000 0.4239 -0.2052 26855TIP3 OH237138 9.346 0.906 0.483 0.2590 -0.3589 -0.0133 26855TIP3 H137139 9.424 0.871 0.526 -0.1400 -2.4773 -0.8780 26855TIP3 H237140 9.286 0.831 0.479 -1.0336 0.6993 -1.1381 26856TIP3 OH237141 0.716 9.236 1.084 0.1894 -0.3437 0.5536 26856TIP3 H137142 0.795 9.262 1.132 0.0268 1.6117 -0.1911 26856TIP3 H237143 0.645 9.244 1.148 -0.1079 2.7769 -0.0239 26857TIP3 OH237144 10.816 3.882 1.740 -0.3346 -0.7773 0.2041 26857TIP3 H137145 10.856 3.932 1.669 -0.5701 -1.8133 -0.6862 26857TIP3 H237146 10.725 3.912 1.742 -0.4577 -1.1137 -0.2784 26858TIP3 OH237147 9.083 9.773 2.899 -0.2961 0.1828 0.0528 26858TIP3 H137148 9.076 9.808 2.810 0.1891 -0.4278 -0.2374 26858TIP3 H237149 9.141 9.697 2.890 0.9754 0.9825 1.1313 26859TIP3 OH237150 8.567 1.480 1.359 -0.7787 -0.1313 0.1752 26859TIP3 H137151 8.640 1.528 1.320 -0.8276 0.0964 0.3601 26859TIP3 H237152 8.549 1.527 1.441 -0.1017 -1.1204 0.9092 26860TIP3 OH237153 1.519 11.593 2.611 0.2748 -0.4675 0.3147 26860TIP3 H137154 1.454 11.656 2.641 0.4540 0.2471 -0.7533 26860TIP3 H237155 1.512 11.594 2.515 1.7665 -0.4562 0.1773 26861TIP3 OH237156 9.649 10.405 3.154 0.1461 0.7368 0.0742 26861TIP3 H137157 9.743 10.393 3.159 0.0439 -1.6509 -1.8217 26861TIP3 H237158 9.614 10.356 3.229 0.3484 -1.4470 -1.1501 26862TIP3 OH237159 5.645 11.377 12.352 -0.1085 0.3319 0.3054 26862TIP3 H137160 5.648 11.369 12.257 2.8561 -0.1810 0.3492 26862TIP3 H237161 5.644 11.287 12.384 -0.1097 0.4827 0.7430 26863TIP3 OH237162 3.020 11.151 2.183 0.4573 -0.0621 0.8426 26863TIP3 H137163 2.939 11.198 2.163 -0.1220 -0.5793 1.9088 26863TIP3 H237164 3.077 11.168 2.107 -0.4571 0.7150 0.3115 26864TIP3 OH237165 2.777 8.505 4.616 0.0456 0.5012 0.4963 26864TIP3 H137166 2.847 8.481 4.677 -0.4522 0.1212 0.9274 26864TIP3 H237167 2.728 8.423 4.603 0.9728 0.1924 -1.5396 26865TIP3 OH237168 2.291 6.751 12.512 0.2740 0.1874 -0.6190 26865TIP3 H137169 2.317 6.690 12.443 0.1144 -0.8380 0.2123 26865TIP3 H237170 2.271 6.696 12.587 1.6946 1.3611 0.6713 26866TIP3 OH237171 3.721 10.043 3.450 0.2066 -0.3571 -0.4471 26866TIP3 H137172 3.776 10.122 3.460 1.6717 -1.5454 1.6497 26866TIP3 H237173 3.780 9.978 3.411 -0.3485 -1.0354 -0.1731 26867TIP3 OH237174 1.468 9.055 4.451 -0.2945 0.4073 -0.2626 26867TIP3 H137175 1.492 8.962 4.451 0.1072 0.4163 -2.9943 26867TIP3 H237176 1.551 9.101 4.459 -0.2936 0.4867 -0.6718 26868TIP3 OH237177 9.984 0.716 2.275 -0.2375 -0.3165 -0.1019 26868TIP3 H137178 9.954 0.630 2.306 -0.1277 0.1675 1.4301 26868TIP3 H237179 9.908 0.773 2.287 0.0833 0.0723 0.0873 26869TIP3 OH237180 7.004 11.068 12.662 -0.0617 0.4058 -0.4837 26869TIP3 H137181 6.938 11.093 12.726 1.2429 1.6369 0.4469 26869TIP3 H237182 6.992 10.974 12.649 0.4541 -0.1756 2.5951 26870TIP3 OH237183 3.868 8.522 2.958 -0.1485 -0.7447 -0.3179 26870TIP3 H137184 3.860 8.587 2.888 -0.6952 -1.2277 -0.7115 26870TIP3 H237185 3.938 8.464 2.929 -1.3280 -1.7860 -1.1661 26871TIP3 OH237186 6.709 5.301 4.056 0.6889 -0.4532 -0.4880 26871TIP3 H137187 6.798 5.265 4.055 -0.4259 -3.5317 0.1354 26871TIP3 H237188 6.653 5.228 4.028 -1.8632 0.6353 1.3283 26872TIP3 OH237189 7.445 2.666 1.485 -0.4881 -0.5369 0.1366 26872TIP3 H137190 7.491 2.615 1.418 0.3584 -0.1589 0.4080 26872TIP3 H237191 7.358 2.681 1.449 -0.5644 -1.6571 -0.2058 26873TIP3 OH237192 4.009 1.703 1.279 0.3102 0.6489 -0.0507 26873TIP3 H137193 3.968 1.789 1.283 -0.6169 0.2211 -0.1950 26873TIP3 H237194 4.027 1.689 1.186 -0.6843 0.1614 -0.1744 26874TIP3 OH237195 11.177 9.966 10.255 -0.2283 0.2680 -0.0787 26874TIP3 H137196 11.245 9.965 10.188 -2.0482 1.7564 -2.1001 26874TIP3 H237197 11.107 9.911 10.220 -0.8244 0.2128 1.1145 26875TIP3 OH237198 7.855 3.736 11.905 0.0387 0.6790 0.0993 26875TIP3 H137199 7.808 3.715 11.824 -0.2488 1.4874 0.0452 26875TIP3 H237200 7.940 3.769 11.875 -0.2172 1.3543 0.1073 26876TIP3 OH237201 2.703 9.038 4.123 0.2208 0.1326 -0.0619 26876TIP3 H137202 2.697 9.090 4.203 -0.0459 -0.4525 0.2984 26876TIP3 H237203 2.795 9.044 4.097 0.0411 1.4305 -0.4625 26877TIP3 OH237204 7.802 7.692 1.895 -0.8833 -0.1472 -0.3870 26877TIP3 H137205 7.847 7.740 1.825 -0.5914 -1.9011 -1.4672 26877TIP3 H237206 7.710 7.713 1.882 -0.5751 3.5588 1.9060 26878TIP3 OH237207 1.847 5.165 2.345 0.2434 -0.1126 -0.2565 26878TIP3 H137208 1.928 5.173 2.295 0.1931 -0.8451 -0.4664 26878TIP3 H237209 1.857 5.085 2.395 -1.1893 -1.3823 -1.8950 26879TIP3 OH237210 10.913 0.628 2.756 -0.3071 0.1389 -0.4494 26879TIP3 H137211 10.979 0.644 2.824 -0.9525 -0.8606 0.4467 26879TIP3 H237212 10.875 0.714 2.739 -0.2664 0.3812 0.6028 26880TIP3 OH237213 0.910 10.957 13.557 -0.3266 -0.5544 -0.0538 26880TIP3 H137214 0.816 10.954 13.576 -0.1984 0.9204 1.0176 26880TIP3 H237215 0.916 11.010 13.477 -0.3220 0.7271 0.7787 26881TIP3 OH237216 8.601 0.581 2.846 1.1633 0.1017 0.0483 26881TIP3 H137217 8.546 0.652 2.878 -1.4305 -1.9174 0.3506 26881TIP3 H237218 8.655 0.557 2.922 -1.8518 -1.7563 1.8135 26882TIP3 OH237219 1.287 4.005 3.261 0.2250 -0.0635 0.1437 26882TIP3 H137220 1.218 3.939 3.257 -1.0161 1.1704 0.3062 26882TIP3 H237221 1.341 3.979 3.335 0.0401 -1.1531 -0.0914 26883TIP3 OH237222 9.509 5.129 3.569 0.0695 -0.2356 0.1795 26883TIP3 H137223 9.478 5.087 3.649 3.2009 -0.4664 1.4146 26883TIP3 H237224 9.545 5.058 3.516 0.1922 0.1939 -0.3261 26884TIP3 OH237225 0.582 6.193 13.055 -0.4782 0.0056 -0.1443 26884TIP3 H137226 0.533 6.114 13.031 -0.7385 -0.0252 0.4935 26884TIP3 H237227 0.553 6.214 13.143 0.5727 0.0532 0.2016 26885TIP3 OH237228 10.073 7.078 3.291 -0.2536 -0.0049 -0.6215 26885TIP3 H137229 10.077 6.985 3.272 -2.0868 -0.2324 -0.1145 26885TIP3 H237230 10.011 7.085 3.363 1.4082 1.4435 0.7701 26886TIP3 OH237231 10.243 0.812 10.317 0.0157 0.1481 0.6194 26886TIP3 H137232 10.172 0.784 10.374 0.1636 1.0365 1.2737 26886TIP3 H237233 10.317 0.826 10.376 0.1669 1.1035 0.2202 26887TIP3 OH237234 2.959 0.920 11.135 0.0220 0.6677 -0.0886 26887TIP3 H137235 2.872 0.886 11.154 0.0273 0.8287 0.2451 26887TIP3 H237236 2.972 0.904 11.042 0.4656 -1.2178 0.2580 26888TIP3 OH237237 10.852 2.350 1.637 0.1431 -0.4898 -0.0101 26888TIP3 H137238 10.782 2.407 1.605 2.2046 1.5461 -1.1648 26888TIP3 H237239 10.817 2.262 1.625 -2.6942 0.4316 0.6902 26889TIP3 OH237240 11.004 0.073 3.736 0.3443 -0.5532 -0.0826 26889TIP3 H137241 11.064 0.130 3.785 -0.5772 1.5659 -1.2413 26889TIP3 H237242 10.951 0.031 3.803 -0.9155 2.2853 0.8746 26890TIP3 OH237243 11.588 2.294 1.626 -0.1065 -0.2799 0.0925 26890TIP3 H137244 11.542 2.219 1.663 0.5279 -1.3565 -1.1975 26890TIP3 H237245 11.635 2.333 1.699 -0.9686 -0.7568 0.9111 26891TIP3 OH237246 8.401 10.756 5.407 0.1792 -0.1060 0.7050 26891TIP3 H137247 8.476 10.697 5.410 0.5505 0.1058 -1.9062 26891TIP3 H237248 8.432 10.833 5.359 -1.9337 -0.5225 -1.5511 26892TIP3 OH237249 6.919 3.276 11.626 -0.2579 0.2699 0.0166 26892TIP3 H137250 6.921 3.369 11.648 0.8474 -0.0294 1.3020 26892TIP3 H237251 6.917 3.231 11.711 1.6187 -0.9032 -0.4955 26893TIP3 OH237252 1.266 1.318 9.947 0.2128 0.7446 0.7162 26893TIP3 H137253 1.345 1.334 9.998 0.1544 2.4002 0.3292 26893TIP3 H237254 1.277 1.228 9.914 1.0441 0.2857 2.1770 26894TIP3 OH237255 0.867 4.249 2.704 -0.2038 0.3456 -0.0058 26894TIP3 H137256 0.784 4.243 2.657 -0.6262 2.6891 0.3537 26894TIP3 H237257 0.852 4.313 2.773 2.5981 2.9634 -1.5874 26895TIP3 OH237258 1.231 0.559 9.638 -0.2086 0.3213 0.1508 26895TIP3 H137259 1.142 0.527 9.653 0.2461 -0.6978 0.7940 26895TIP3 H237260 1.221 0.630 9.574 -1.3790 -0.3683 -0.4579 26896TIP3 OH237261 4.127 7.786 3.972 0.4482 0.1995 0.0162 26896TIP3 H137262 4.044 7.739 3.979 1.0499 -0.6387 2.4214 26896TIP3 H237263 4.115 7.865 4.024 0.3914 1.3386 -1.6628 26897TIP3 OH237264 10.653 11.136 3.560 0.4634 -0.8015 -0.1154 26897TIP3 H137265 10.604 11.216 3.577 -0.1503 -1.3593 0.8799 26897TIP3 H237266 10.612 11.097 3.483 0.6411 -0.2703 -0.4840 26898TIP3 OH237267 0.224 0.198 11.487 -0.4950 0.0134 -0.1720 26898TIP3 H137268 0.232 0.180 11.393 0.5953 -0.8086 0.0594 26898TIP3 H237269 0.167 0.128 11.520 -0.4693 0.0079 -0.1396 26899TIP3 OH237270 8.919 5.291 10.062 0.3875 0.0580 0.3100 26899TIP3 H137271 8.954 5.311 10.149 0.0513 -0.0069 0.4645 26899TIP3 H237272 8.841 5.346 10.055 -0.9838 -1.6911 1.0438 26900TIP3 OH237273 2.180 11.472 1.605 0.1402 -0.5677 0.1355 26900TIP3 H137274 2.227 11.521 1.537 0.8327 -0.2058 0.8683 26900TIP3 H237275 2.180 11.530 1.681 0.4686 -1.4716 0.8392 26901TIP3 OH237276 2.608 1.634 4.509 -0.1782 0.2254 -0.5389 26901TIP3 H137277 2.632 1.684 4.586 -0.0820 0.2419 -0.5803 26901TIP3 H237278 2.639 1.686 4.435 -0.1293 0.1334 -0.5839 26902TIP3 OH237279 5.100 0.271 13.005 -0.0519 0.2327 -0.0141 26902TIP3 H137280 5.094 0.344 13.066 -1.7961 0.7080 -0.6869 26902TIP3 H237281 5.010 0.247 12.987 0.4654 -2.0565 0.0936 26903TIP3 OH237282 11.343 11.580 1.568 0.5452 -0.3558 -0.4112 26903TIP3 H137283 11.356 11.665 1.527 -0.3391 -1.2752 -2.7348 26903TIP3 H237284 11.372 11.593 1.659 1.6425 2.0369 -1.0228 26904TIP3 OH237285 4.381 1.586 4.733 -0.1777 -0.0847 0.6676 26904TIP3 H137286 4.415 1.498 4.750 0.2581 -0.6372 -2.4540 26904TIP3 H237287 4.300 1.570 4.684 0.9736 1.1512 -1.8063 26905TIP3 OH237288 7.212 8.517 2.238 -0.0497 -0.0279 -0.1933 26905TIP3 H137289 7.229 8.530 2.144 0.2975 0.4014 -0.0728 26905TIP3 H237290 7.268 8.443 2.262 0.3969 0.3167 -0.1676 26906TIP3 OH237291 8.728 3.568 3.967 -0.5084 0.5754 -0.0710 26906TIP3 H137292 8.719 3.621 4.047 -0.0418 1.7023 -0.7400 26906TIP3 H237293 8.772 3.488 3.997 0.6316 1.4259 0.6461 26907TIP3 OH237294 1.939 5.735 10.239 0.3858 0.4701 -0.0123 26907TIP3 H137295 1.926 5.830 10.234 1.0849 0.8048 2.8122 26907TIP3 H237296 1.853 5.700 10.262 0.6829 0.7834 1.7144 26908TIP3 OH237297 5.033 8.935 13.119 0.6283 0.8792 0.1285 26908TIP3 H137298 4.992 9.018 13.143 1.0321 1.1602 -0.1427 26908TIP3 H237299 4.971 8.894 13.059 0.1768 0.7298 0.6853 26909TIP3 OH237300 6.489 1.414 0.933 0.2879 -0.1544 -0.1824 26909TIP3 H137301 6.394 1.404 0.939 0.4876 -1.4234 2.8876 26909TIP3 H237302 6.502 1.483 0.868 -2.7213 0.1513 -0.6036 26910TIP3 OH237303 3.100 10.624 1.553 -0.6250 -0.4868 -0.9989 26910TIP3 H137304 3.152 10.700 1.528 0.8070 -1.5144 -1.2511 26910TIP3 H237305 3.059 10.649 1.636 0.4563 0.2735 -0.6733 26911TIP3 OH237306 9.271 0.366 9.582 0.4664 0.1204 0.0823 26911TIP3 H137307 9.257 0.438 9.644 2.4367 1.9779 -1.4514 26911TIP3 H237308 9.364 0.346 9.591 0.6093 -0.1050 -1.6918 26912TIP3 OH237309 2.314 8.160 11.978 -0.3578 0.3779 0.4889 26912TIP3 H137310 2.283 8.154 11.887 0.0008 -0.3081 0.4028 26912TIP3 H237311 2.331 8.253 11.991 -1.9871 0.7318 0.3895 26913TIP3 OH237312 2.293 9.393 2.133 -0.1240 -0.2306 0.1724 26913TIP3 H137313 2.282 9.298 2.135 -1.8813 -0.0587 1.5557 26913TIP3 H237314 2.249 9.420 2.053 -0.5898 -0.5104 0.3267 26914TIP3 OH237315 1.072 3.942 3.875 -0.1264 0.1285 -0.0582 26914TIP3 H137316 0.985 3.927 3.913 -0.3160 1.6681 0.1646 26914TIP3 H237317 1.087 3.865 3.820 -1.7416 -0.0518 -0.2933 26915TIP3 OH237318 1.481 4.517 0.416 0.0376 -0.4461 0.4647 26915TIP3 H137319 1.481 4.613 0.421 -2.2742 -0.2569 -1.5247 26915TIP3 H237320 1.553 4.496 0.357 -1.6354 0.4140 -2.0409 26916TIP3 OH237321 9.366 10.999 9.773 0.6708 0.1629 -0.5168 26916TIP3 H137322 9.387 11.081 9.817 1.2308 -1.8378 3.3953 26916TIP3 H237323 9.450 10.965 9.744 0.5511 0.4741 -1.2538 26917TIP3 OH237324 11.001 2.168 9.138 0.6147 -0.5530 0.6665 26917TIP3 H137325 11.041 2.163 9.052 -1.1934 0.0994 -0.2659 26917TIP3 H237326 11.002 2.078 9.170 0.1536 -1.0283 -0.5990 26918TIP3 OH237327 9.574 9.600 11.312 0.1692 -0.0433 0.1895 26918TIP3 H137328 9.500 9.611 11.253 -0.0164 -0.3864 0.3605 26918TIP3 H237329 9.649 9.586 11.253 -0.1605 -1.2784 0.0515 26919TIP3 OH237330 1.747 5.810 4.832 0.4914 0.3595 0.0916 26919TIP3 H137331 1.652 5.801 4.827 0.6199 -0.4772 -1.1312 26919TIP3 H237332 1.760 5.898 4.867 -0.7229 -0.0021 1.5700 26920TIP3 OH237333 9.098 11.331 4.089 0.2288 0.3047 -0.1239 26920TIP3 H137334 9.042 11.337 4.012 0.7120 2.5950 -0.3509 26920TIP3 H237335 9.038 11.345 4.163 0.4538 3.3444 -0.3884 26921TIP3 OH237336 9.495 0.494 0.866 0.3772 0.0712 -0.0669 26921TIP3 H137337 9.402 0.513 0.861 0.4680 0.5576 0.0807 26921TIP3 H237338 9.530 0.518 0.780 0.6683 1.5634 0.4444 26922TIP3 OH237339 7.016 3.077 0.411 0.0939 0.4120 0.3226 26922TIP3 H137340 6.966 3.008 0.368 -1.2951 0.4351 1.8223 26922TIP3 H237341 7.081 3.031 0.463 -0.3738 0.2537 0.7704 26923TIP3 OH237342 1.712 11.318 3.079 -0.0743 -0.5827 0.0819 26923TIP3 H137343 1.694 11.361 2.996 0.6491 -0.3172 0.0595 26923TIP3 H237344 1.767 11.243 3.056 0.0892 -0.5357 0.3185 26924TIP3 OH237345 3.272 3.376 2.784 0.1449 -0.0958 0.1204 26924TIP3 H137346 3.362 3.400 2.764 0.0826 0.3929 0.3941 26924TIP3 H237347 3.280 3.303 2.846 0.4052 1.2064 1.7061 26925TIP3 OH237348 9.037 1.153 10.992 0.4243 -0.3022 -0.5224 26925TIP3 H137349 9.007 1.241 10.973 -0.1966 -0.5945 -0.9287 26925TIP3 H237350 9.075 1.122 10.910 0.2470 -0.5704 -0.5056 26926TIP3 OH237351 2.460 9.024 12.552 0.2071 -0.0122 -0.0888 26926TIP3 H137352 2.469 8.970 12.473 -1.4264 -0.8241 0.2401 26926TIP3 H237353 2.537 9.080 12.551 0.5429 -0.4291 -1.9392 26927TIP3 OH237354 0.890 1.374 3.952 0.2703 -0.1472 -0.1445 26927TIP3 H137355 0.870 1.426 3.874 -3.2575 -0.8819 0.1206 26927TIP3 H237356 0.956 1.311 3.923 1.3030 1.5181 -1.6446 26928TIP3 OH237357 10.746 2.166 11.909 -0.5659 0.1956 0.2869 26928TIP3 H137358 10.771 2.221 11.835 -1.4691 0.5097 0.2023 26928TIP3 H237359 10.741 2.226 11.983 0.5031 -0.1446 0.6643 26929TIP3 OH237360 6.913 10.288 2.352 -0.2384 0.3292 -0.2184 26929TIP3 H137361 6.905 10.250 2.264 -0.5284 -0.0446 -0.0349 26929TIP3 H237362 6.854 10.235 2.406 0.5233 0.0481 0.3686 26930TIP3 OH237363 0.318 7.323 2.941 0.4160 -0.1038 -0.2040 26930TIP3 H137364 0.363 7.369 2.870 1.6839 1.7688 1.6671 26930TIP3 H237365 0.272 7.393 2.989 -0.8260 -1.3800 0.5446 26931TIP3 OH237366 10.071 3.840 2.979 -0.0322 0.4939 0.6440 26931TIP3 H137367 10.028 3.775 2.923 1.0663 0.6675 -0.4496 26931TIP3 H237368 10.001 3.876 3.033 -1.1474 0.3183 -0.6371 26932TIP3 OH237369 11.344 2.646 10.665 -0.0094 -0.1387 -0.2374 26932TIP3 H137370 11.437 2.667 10.656 -0.3575 1.0471 -1.3324 26932TIP3 H237371 11.319 2.685 10.749 0.6088 -1.0336 0.3838 26933TIP3 OH237372 1.238 8.006 3.370 -0.0537 0.0085 -0.2313 26933TIP3 H137373 1.217 7.985 3.461 1.0818 1.6203 0.4402 26933TIP3 H237374 1.199 7.934 3.319 1.4055 -2.2840 1.6897 26934TIP3 OH237375 6.658 7.988 2.390 -0.5588 -0.0931 0.0432 26934TIP3 H137376 6.721 8.049 2.353 -0.3904 -1.0408 -1.2804 26934TIP3 H237377 6.696 7.961 2.474 0.0274 0.5226 -0.0223 26935TIP3 OH237378 2.518 5.909 12.145 0.3819 -0.1067 0.4448 26935TIP3 H137379 2.510 6.002 12.169 -2.4036 -0.1808 0.2069 26935TIP3 H237380 2.477 5.904 12.058 1.4722 -1.4257 -0.0230 26936TIP3 OH237381 5.552 9.148 3.411 0.1522 -0.3984 0.5542 26936TIP3 H137382 5.500 9.081 3.455 0.5856 -0.6329 0.7146 26936TIP3 H237383 5.488 9.203 3.365 -0.2033 -0.9229 0.4205 26937TIP3 OH237384 0.600 4.598 3.862 -0.0971 -0.1677 0.8111 26937TIP3 H137385 0.643 4.629 3.782 -2.4602 -1.2489 -0.9821 26937TIP3 H237386 0.525 4.656 3.872 -1.3899 -1.7486 0.6004 26938TIP3 OH237387 0.942 4.105 3.079 0.0353 0.5685 -0.2419 26938TIP3 H137388 0.867 4.162 3.095 0.0737 1.3709 -2.4761 26938TIP3 H237389 0.991 4.149 3.009 2.0556 -0.4397 0.4367 26939TIP3 OH237390 10.618 7.482 1.441 0.0022 -0.0879 0.1547 26939TIP3 H137391 10.631 7.403 1.493 1.1629 -0.2944 -0.4218 26939TIP3 H237392 10.615 7.553 1.505 -0.8929 -0.5686 0.6646 26940TIP3 OH237393 6.188 7.672 1.086 0.2315 0.2377 0.4828 26940TIP3 H137394 6.110 7.724 1.063 -0.5815 -1.5882 -1.2353 26940TIP3 H237395 6.261 7.726 1.057 -0.5803 0.5367 -1.1500 26941TIP3 OH237396 4.235 10.670 0.079 0.4335 -0.1229 0.3797 26941TIP3 H137397 4.195 10.715 0.005 -0.7714 0.1548 1.1698 26941TIP3 H237398 4.161 10.639 0.131 1.2317 0.2727 1.8102 26942TIP3 OH237399 3.778 11.066 12.500 -0.0421 -0.9613 -0.0118 26942TIP3 H137400 3.724 11.145 12.507 -1.8050 -1.8981 -1.7368 26942TIP3 H237401 3.719 10.995 12.525 1.2524 -1.8189 0.7020 26943TIP3 OH237402 7.109 7.746 13.029 0.1568 0.1490 -0.4148 26943TIP3 H137403 7.158 7.671 12.996 -1.7961 -1.6447 0.5067 26943TIP3 H237404 7.030 7.708 13.067 -0.5445 2.6274 0.8246 26944TIP3 OH237405 2.073 1.422 3.805 0.5919 -0.3606 0.2584 26944TIP3 H137406 2.127 1.371 3.745 0.1146 1.1357 -1.5452 26944TIP3 H237407 1.996 1.367 3.821 0.1972 -0.3689 -1.4571 26945TIP3 OH237408 10.248 2.988 4.132 -0.3568 -0.1898 0.1268 26945TIP3 H137409 10.239 3.008 4.225 -2.0295 -0.0399 -0.0444 26945TIP3 H237410 10.263 2.893 4.129 -3.3535 -0.7741 0.4679 26946TIP3 OH237411 3.232 8.750 0.494 -0.1539 -0.6649 0.1622 26946TIP3 H137412 3.232 8.669 0.546 0.0365 -0.6308 0.2150 26946TIP3 H237413 3.284 8.730 0.417 -0.9108 -0.8971 -0.3066 26947TIP3 OH237414 4.414 3.614 1.102 -0.1895 0.3467 0.1704 26947TIP3 H137415 4.371 3.696 1.076 0.6131 0.9880 0.8068 26947TIP3 H237416 4.446 3.631 1.191 0.4963 -0.4521 0.0886 26948TIP3 OH237417 2.941 5.233 2.733 0.1585 -0.1474 0.2310 26948TIP3 H137418 3.012 5.201 2.789 0.3016 0.6583 0.5187 26948TIP3 H237419 2.865 5.181 2.759 -0.1833 1.2697 2.3386 26949TIP3 OH237420 9.636 5.779 11.294 0.1635 -0.0624 0.2308 26949TIP3 H137421 9.636 5.826 11.211 0.1401 -2.0634 -0.9611 26949TIP3 H237422 9.724 5.794 11.329 0.7459 -0.5455 -0.9780 26950TIP3 OH237423 1.850 3.707 2.655 -0.3764 0.0178 -0.3214 26950TIP3 H137424 1.890 3.720 2.569 2.8056 1.5259 1.2298 26950TIP3 H237425 1.862 3.791 2.700 -3.0672 -0.3128 1.2532 26951TIP3 OH237426 7.203 9.383 9.842 0.0189 0.0619 0.0265 26951TIP3 H137427 7.296 9.366 9.828 0.2492 1.7852 -0.9111 26951TIP3 H237428 7.192 9.475 9.818 -2.5498 -0.9253 -3.3477 26952TIP3 OH237429 7.841 2.909 2.874 0.0771 -0.1213 -0.2340 26952TIP3 H137430 7.863 2.964 2.949 0.1071 -0.9929 0.4005 26952TIP3 H237431 7.788 2.966 2.818 -2.2339 -0.2653 1.6989 26953TIP3 OH237432 4.455 6.116 2.031 -0.2161 -0.1379 0.0247 26953TIP3 H137433 4.435 6.049 1.966 -0.4077 -0.1697 0.1167 26953TIP3 H237434 4.415 6.196 1.996 0.4780 0.0558 -0.3571 26954TIP3 OH237435 4.616 5.957 2.291 -0.5042 0.1580 -0.2488 26954TIP3 H137436 4.657 5.950 2.377 0.0694 -0.3970 -0.5606 26954TIP3 H237437 4.561 6.036 2.297 -1.2923 -0.4492 0.9522 26955TIP3 OH237438 3.020 8.770 8.918 0.2169 -0.2646 0.0065 26955TIP3 H137439 3.069 8.806 8.844 -1.3309 0.7078 -0.5951 26955TIP3 H237440 3.027 8.838 8.986 -1.1040 0.3426 -0.4428 26956TIP3 OH237441 2.691 11.071 0.318 -0.5154 0.4948 -0.5608 26956TIP3 H137442 2.743 11.068 0.399 -2.3291 0.9743 0.6899 26956TIP3 H237443 2.747 11.118 0.256 -0.8255 4.7003 1.8997 26957TIP3 OH237444 1.991 7.211 0.920 0.6865 0.3518 0.1245 26957TIP3 H137445 1.979 7.296 0.878 0.0657 0.4205 0.4361 26957TIP3 H237446 2.029 7.156 0.851 1.1272 0.8851 -0.0687 26958TIP3 OH237447 2.010 9.688 4.100 -0.0861 -0.8130 -0.3676 26958TIP3 H137448 2.049 9.625 4.039 3.6092 1.7697 -1.0303 26958TIP3 H237449 1.942 9.732 4.050 -0.0094 -1.6166 -1.2034 26959TIP3 OH237450 5.142 1.626 2.591 0.1306 -0.4545 0.4535 26959TIP3 H137451 5.174 1.706 2.549 2.6067 -1.6448 -0.1035 26959TIP3 H237452 5.047 1.630 2.579 -0.0250 2.9645 1.5250 26960TIP3 OH237453 10.818 10.367 2.386 -0.1092 -0.5996 0.0711 26960TIP3 H137454 10.834 10.438 2.324 -2.3880 -0.3407 -0.2973 26960TIP3 H237455 10.903 10.352 2.427 1.3367 -0.2794 -2.5536 26961TIP3 OH237456 11.011 1.182 4.151 -0.0151 0.2289 0.3861 26961TIP3 H137457 10.998 1.202 4.243 -0.4766 0.7577 0.2135 26961TIP3 H237458 11.040 1.265 4.112 -0.9089 0.3026 -0.1483 26962TIP3 OH237459 1.127 10.863 10.443 -0.1175 0.0354 0.0705 26962TIP3 H137460 1.196 10.797 10.449 0.4767 0.5506 -0.8675 26962TIP3 H237461 1.174 10.946 10.442 -0.7414 0.3866 -0.8044 26963TIP3 OH237462 11.191 9.858 13.286 0.1006 -0.0777 -0.0865 26963TIP3 H137463 11.157 9.880 13.373 2.1402 0.6582 0.5804 26963TIP3 H237464 11.201 9.943 13.242 0.6184 -0.3069 -0.4193 26964TIP3 OH237465 11.408 10.266 13.072 -1.1950 0.3650 0.1851 26964TIP3 H137466 11.418 10.354 13.108 -0.5144 -0.5533 2.4137 26964TIP3 H237467 11.340 10.226 13.126 -0.0306 -1.1242 0.6322 26965TIP3 OH237468 3.273 5.351 9.471 -0.0330 0.4591 0.5812 26965TIP3 H137469 3.314 5.436 9.453 -0.2075 0.2774 -0.7536 26965TIP3 H237470 3.179 5.369 9.469 -0.0613 0.5492 1.9855 26966TIP3 OH237471 8.612 5.240 11.380 0.0871 -0.4333 0.0149 26966TIP3 H137472 8.582 5.188 11.455 1.1940 -0.2499 0.6175 26966TIP3 H237473 8.615 5.178 11.308 -1.3893 -0.5239 0.0033 26967TIP3 OH237474 3.864 6.678 11.920 0.1265 0.5008 -0.1225 26967TIP3 H137475 3.865 6.590 11.883 0.2729 0.3006 0.3611 26967TIP3 H237476 3.950 6.688 11.962 -0.6294 0.1377 1.5584 26968TIP3 OH237477 0.320 11.501 3.493 -0.2710 0.3097 -0.0583 26968TIP3 H137478 0.358 11.419 3.461 -0.0426 0.1757 0.5427 26968TIP3 H237479 0.298 11.483 3.585 1.2926 1.4046 0.5770 26969TIP3 OH237480 11.498 0.378 10.343 0.2554 -0.1459 0.4178 26969TIP3 H137481 11.496 0.360 10.437 0.0492 -0.9885 0.2592 26969TIP3 H237482 11.406 0.391 10.320 -0.2263 -3.7845 -0.3506 26970TIP3 OH237483 5.947 0.627 1.898 -0.6127 -0.4914 -0.3118 26970TIP3 H137484 6.030 0.595 1.931 -1.4210 -1.4453 0.8834 26970TIP3 H237485 5.952 0.722 1.906 -0.3709 -0.6350 1.6243 26971TIP3 OH237486 2.365 11.634 3.261 0.4640 0.2954 0.0845 26971TIP3 H137487 2.275 11.601 3.266 0.4833 0.1440 -0.4815 26971TIP3 H237488 2.418 11.568 3.306 0.3528 0.1515 0.0035 26972TIP3 OH237489 5.554 0.216 9.615 -0.2744 -0.2643 -0.2789 26972TIP3 H137490 5.474 0.175 9.582 -0.1715 -2.5726 2.0074 26972TIP3 H237491 5.624 0.161 9.580 0.1222 0.0437 0.0332 26973TIP3 OH237492 6.273 0.825 3.007 -0.6755 0.4099 -0.1552 26973TIP3 H137493 6.189 0.869 3.021 -2.7786 -2.2953 -2.9282 26973TIP3 H237494 6.269 0.749 3.064 -0.7765 -0.4631 -1.2972 26974TIP3 OH237495 2.081 1.307 4.141 -0.0891 -0.3813 0.1972 26974TIP3 H137496 2.087 1.385 4.196 0.8274 -1.0553 1.0745 26974TIP3 H237497 2.021 1.249 4.189 -0.2984 -0.4671 -0.1621 26975TIP3 OH237498 10.811 3.749 3.990 -0.1299 0.4211 -0.6662 26975TIP3 H137499 10.801 3.655 3.979 -2.0181 0.6784 -1.6047 26975TIP3 H237500 10.784 3.765 4.080 0.0120 0.0933 -0.5633 26976TIP3 OH237501 3.516 11.015 2.348 0.7750 -0.0701 0.1628 26976TIP3 H137502 3.568 10.935 2.352 -1.3731 -1.5226 1.8607 26976TIP3 H237503 3.532 11.058 2.433 -0.7435 -0.5777 0.7437 26977TIP3 OH237504 9.534 4.292 1.695 -0.2647 -0.3702 0.4133 26977TIP3 H137505 9.626 4.315 1.678 -0.1407 -0.5602 0.8176 26977TIP3 H237506 9.521 4.210 1.647 -0.2571 -0.2847 0.2626 26978TIP3 OH237507 11.627 11.560 2.093 -1.0385 -0.7513 -0.2042 26978TIP3 H137508 11.550 11.548 2.148 -0.6051 0.1298 0.6177 26978TIP3 H237509 11.631 11.480 2.040 -1.6773 -1.4531 0.7669 26979TIP3 OH237510 10.009 0.567 8.348 0.3810 -0.1720 0.0276 26979TIP3 H137511 9.985 0.487 8.302 2.2385 0.2608 -1.8248 26979TIP3 H237512 9.986 0.638 8.287 0.0349 0.6387 1.0650 26980TIP3 OH237513 2.602 1.808 12.638 -0.0795 -0.0791 0.6266 26980TIP3 H137514 2.539 1.880 12.640 -0.9575 -0.8412 0.6198 26980TIP3 H237515 2.595 1.772 12.550 -1.1471 -1.4720 1.2508 26981TIP3 OH237516 4.149 9.357 3.802 0.5509 -0.1247 -0.1969 26981TIP3 H137517 4.132 9.325 3.890 1.3979 1.1817 0.4814 26981TIP3 H237518 4.237 9.327 3.781 0.1258 -0.9391 -0.8529 26982TIP3 OH237519 9.039 8.281 3.005 -0.2246 0.2080 0.4620 26982TIP3 H137520 9.027 8.299 2.912 1.0621 -2.9710 -0.4510 26982TIP3 H237521 8.951 8.287 3.042 -1.0553 -0.2569 -1.3299 26983TIP3 OH237522 11.056 10.284 2.913 -0.1314 0.2767 0.5569 26983TIP3 H137523 10.992 10.333 2.964 -0.8344 0.7191 -0.6973 26983TIP3 H237524 11.141 10.313 2.945 -0.5419 1.9511 0.1982 26984TIP3 OH237525 6.271 7.742 13.579 0.3106 0.1075 -0.1286 26984TIP3 H137526 6.345 7.686 13.559 -0.2062 -0.7684 0.3177 26984TIP3 H237527 6.226 7.755 13.495 -0.3459 -1.3252 -0.0275 26985TIP3 OH237528 0.356 8.963 1.242 0.3130 0.2688 0.2727 26985TIP3 H137529 0.408 8.883 1.245 0.7471 0.4241 -1.6362 26985TIP3 H237530 0.380 9.011 1.322 -0.1945 -1.6076 1.6107 26986TIP3 OH237531 5.081 5.781 2.477 0.4112 -0.3087 0.2135 26986TIP3 H137532 5.112 5.731 2.401 1.8151 -1.7306 1.6385 26986TIP3 H237533 5.016 5.840 2.441 0.4520 -1.4709 -1.9831 26987TIP3 OH237534 5.289 0.358 1.175 0.9038 0.1544 -0.1414 26987TIP3 H137535 5.340 0.280 1.195 0.4982 -0.3702 -1.0773 26987TIP3 H237536 5.346 0.410 1.117 0.1750 -0.7477 -1.7404 26988TIP3 OH237537 0.666 3.129 12.507 0.6558 -0.6023 -0.2336 26988TIP3 H137538 0.675 3.096 12.596 2.2547 -2.3678 -0.9575 26988TIP3 H237539 0.636 3.053 12.456 -1.0270 0.5773 -1.0888 26989TIP3 OH237540 3.518 9.487 12.299 -0.0893 -0.1797 -0.4772 26989TIP3 H137541 3.494 9.466 12.390 -2.8716 0.9268 -0.8540 26989TIP3 H237542 3.603 9.530 12.306 0.5206 -1.5583 1.4116 26990TIP3 OH237543 4.616 11.186 0.716 -0.4583 0.4122 -0.1101 26990TIP3 H137544 4.625 11.263 0.772 2.5561 0.4742 -0.5344 26990TIP3 H237545 4.621 11.220 0.627 -1.0691 -0.1061 -0.3497 26991TIP3 OH237546 9.967 8.445 10.572 0.2515 -0.7183 0.1616 26991TIP3 H137547 10.016 8.527 10.583 -0.7386 -0.2875 1.6515 26991TIP3 H237548 10.034 8.378 10.567 1.0895 0.1585 -1.1089 26992TIP3 OH237549 8.495 11.414 11.199 -0.0162 0.5317 0.1180 26992TIP3 H137550 8.457 11.450 11.119 -0.2535 0.3382 0.1426 26992TIP3 H237551 8.590 11.412 11.182 -0.1730 -0.9507 -0.7613 26993TIP3 OH237552 11.412 4.292 0.697 0.2364 -0.0498 -0.2600 26993TIP3 H137553 11.451 4.352 0.634 1.2608 -1.1076 -0.6602 26993TIP3 H237554 11.321 4.282 0.668 0.6759 -0.4648 -1.5295 26994TIP3 OH237555 8.084 9.263 12.718 -0.2587 -0.0183 -0.2164 26994TIP3 H137556 8.031 9.186 12.739 -0.5577 -0.1694 -1.4239 26994TIP3 H237557 8.061 9.328 12.785 0.4660 -1.1693 1.1892 26995TIP3 OH237558 2.374 1.983 12.673 -0.5277 0.1202 -0.2390 26995TIP3 H137559 2.347 2.046 12.606 -0.5790 -0.9960 -1.3035 26995TIP3 H237560 2.366 2.031 12.755 -3.5758 0.5788 -0.6836 26996TIP3 OH237561 4.211 1.056 0.115 0.7482 0.7047 -0.5844 26996TIP3 H137562 4.295 1.015 0.096 0.3525 0.7695 -2.6328 26996TIP3 H237563 4.146 1.001 0.073 -0.4934 -0.2368 2.2722 26997TIP3 OH237564 11.298 7.493 1.364 0.3674 -0.2877 0.0876 26997TIP3 H137565 11.346 7.415 1.335 1.7756 0.4639 0.3152 26997TIP3 H237566 11.340 7.565 1.317 0.1078 0.5100 1.0632 26998TIP3 OH237567 0.551 0.174 10.170 -0.1433 0.5259 1.0227 26998TIP3 H137568 0.571 0.138 10.083 -0.3792 0.2215 1.0923 26998TIP3 H237569 0.573 0.267 10.163 0.3511 0.3975 0.7979 26999TIP3 OH237570 7.585 3.560 13.342 0.0074 -0.4235 0.5206 26999TIP3 H137571 7.623 3.495 13.283 -0.9911 0.1271 -0.7875 26999TIP3 H237572 7.589 3.520 13.429 0.7541 -1.6008 -0.0321 27000TIP3 OH237573 0.824 11.379 10.796 0.7305 0.3807 -0.1329 27000TIP3 H137574 0.754 11.352 10.856 1.1588 -0.7031 -0.1013 27000TIP3 H237575 0.779 11.430 10.728 -0.0412 -0.0253 0.0598 27001TIP3 OH237576 5.222 0.493 1.395 0.5428 0.4966 -0.4855 27001TIP3 H137577 5.247 0.442 1.318 -1.5282 0.7943 -1.4306 27001TIP3 H237578 5.133 0.524 1.375 0.4393 1.6365 1.5010 27002TIP3 OH237579 11.391 8.748 1.611 0.3924 0.1744 0.0174 27002TIP3 H137580 11.435 8.810 1.670 -0.5752 0.9349 -0.0355 27002TIP3 H237581 11.334 8.697 1.668 0.3574 0.0835 -0.0983 27003TIP3 OH237582 9.901 3.220 10.976 -0.3527 0.4866 1.1082 27003TIP3 H137583 9.961 3.181 10.913 -1.2325 0.6130 0.1568 27003TIP3 H237584 9.840 3.271 10.922 -1.2339 0.4592 2.0529 27004TIP3 OH237585 10.878 4.235 1.685 0.4745 0.0851 -0.0331 27004TIP3 H137586 10.881 4.319 1.731 0.6096 0.4530 -0.7114 27004TIP3 H237587 10.969 4.213 1.667 0.4995 -0.6288 0.8815 27005TIP3 OH237588 9.709 7.186 13.219 -0.2203 -0.1448 -0.1520 27005TIP3 H137589 9.783 7.131 13.191 0.9069 1.2292 0.0438 27005TIP3 H237590 9.731 7.211 13.309 0.1410 1.9826 -0.7932 27006TIP3 OH237591 8.173 4.894 1.461 -0.2825 -0.2076 0.6033 27006TIP3 H137592 8.259 4.936 1.454 0.3491 -1.3706 1.1835 27006TIP3 H237593 8.180 4.838 1.538 -1.1699 -1.2186 -0.0318 27007TIP3 OH237594 4.257 3.566 3.623 -0.1175 -0.2038 -0.8669 27007TIP3 H137595 4.341 3.537 3.587 0.2409 -2.7087 1.6320 27007TIP3 H237596 4.195 3.497 3.600 -1.4870 1.3964 -2.2800 27008TIP3 OH237597 2.781 7.034 10.850 0.4506 0.2121 -0.1445 27008TIP3 H137598 2.820 6.961 10.801 0.2937 -0.2633 0.4248 27008TIP3 H237599 2.830 7.037 10.932 -0.9130 -0.6391 0.7505 27009TIP3 OH237600 0.455 2.385 13.058 -0.4287 -0.2519 -0.2713 27009TIP3 H137601 0.441 2.411 12.967 0.0244 -2.4464 -1.0327 27009TIP3 H237602 0.431 2.463 13.109 0.8715 1.6200 -2.3048 27010TIP3 OH237603 7.546 1.341 12.785 -0.6855 -0.7408 0.0817 27010TIP3 H137604 7.560 1.358 12.691 -2.4761 0.1652 -0.0629 27010TIP3 H237605 7.472 1.281 12.787 -0.3392 -1.1535 0.9232 27011TIP3 OH237606 8.010 5.422 2.694 -0.6423 -0.1791 -0.1811 27011TIP3 H137607 7.991 5.436 2.601 -2.8739 -1.3236 0.0274 27011TIP3 H237608 8.076 5.488 2.715 0.4854 -0.3571 -2.7236 27012TIP3 OH237609 9.783 7.931 0.203 -0.1065 0.3521 -0.3518 27012TIP3 H137610 9.853 7.989 0.175 0.3658 -0.6293 -1.2980 27012TIP3 H237611 9.755 7.965 0.288 0.2889 1.8174 -0.7890 27013TIP3 OH237612 9.854 0.287 10.299 -0.1382 -0.6392 0.3793 27013TIP3 H137613 9.813 0.282 10.212 1.7258 -0.5757 -0.5521 27013TIP3 H237614 9.886 0.198 10.314 0.2778 -0.4446 0.6313 27014TIP3 OH237615 1.781 6.150 0.767 0.5542 0.4979 -0.4426 27014TIP3 H137616 1.698 6.103 0.758 1.1356 -0.8382 0.7227 27014TIP3 H237617 1.842 6.084 0.799 1.5231 1.9578 0.8666 27015TIP3 OH237618 5.115 11.109 2.066 0.5862 0.0598 0.8539 27015TIP3 H137619 5.169 11.046 2.019 1.4368 0.3544 1.4234 27015TIP3 H237620 5.151 11.111 2.154 0.0722 0.7692 1.0585 27016TIP3 OH237621 3.723 2.735 1.134 -0.3159 -0.3022 0.1040 27016TIP3 H137622 3.697 2.826 1.146 -2.3161 -0.5480 -1.6038 27016TIP3 H237623 3.761 2.733 1.046 -0.5015 -1.1381 0.0338 27017TIP3 OH237624 10.462 2.093 3.512 -0.4606 -0.2612 0.0404 27017TIP3 H137625 10.387 2.096 3.572 -0.8574 -1.8983 -0.3284 27017TIP3 H237626 10.450 2.012 3.463 0.0253 0.8531 -2.0470 27018TIP3 OH237627 3.096 8.102 3.949 -0.7508 -0.7244 0.9023 27018TIP3 H137628 3.096 8.097 3.853 1.9196 -0.0357 0.8024 27018TIP3 H237629 3.040 8.177 3.969 1.4590 1.4462 -0.4073 27019TIP3 OH237630 4.642 7.137 12.301 0.2047 -0.3369 -0.2584 27019TIP3 H137631 4.620 7.228 12.318 1.0218 -0.0547 -0.6595 27019TIP3 H237632 4.629 7.125 12.207 -2.4461 -1.3791 0.1449 27020TIP3 OH237633 2.492 2.902 10.687 -0.1328 -0.7248 -0.0157 27020TIP3 H137634 2.552 2.901 10.761 -0.3436 -2.9167 0.2177 27020TIP3 H237635 2.440 2.982 10.698 1.7798 0.4968 0.5254 27021TIP3 OH237636 3.195 10.939 4.212 -0.3817 -0.4467 -0.7705 27021TIP3 H137637 3.116 10.888 4.195 -0.2251 -0.4716 -1.4500 27021TIP3 H237638 3.211 10.987 4.130 -0.4286 0.5674 -0.2091 27022TIP3 OH237639 11.560 7.877 0.550 -0.0990 -0.0411 -1.1259 27022TIP3 H137640 11.552 7.888 0.456 -1.9238 3.2427 -0.7432 27022TIP3 H237641 11.634 7.932 0.575 -2.6724 3.4395 -0.2952 27023TIP3 OH237642 6.600 11.578 12.278 0.3377 0.0691 0.0864 27023TIP3 H137643 6.675 11.526 12.250 0.4821 0.6928 -0.7354 27023TIP3 H237644 6.553 11.521 12.339 2.0490 0.0746 1.4733 27024TIP3 OH237645 4.009 0.651 4.624 0.0099 0.0309 -0.7724 27024TIP3 H137646 4.007 0.708 4.701 0.2597 -0.2507 -0.5504 27024TIP3 H237647 4.048 0.569 4.657 -1.1863 -0.5927 -0.8617 27025TIP3 OH237648 3.522 3.467 2.508 -0.1663 -0.3878 -0.2006 27025TIP3 H137649 3.467 3.534 2.467 -0.1821 -1.0618 -1.3287 27025TIP3 H237650 3.516 3.392 2.449 0.8141 -0.9736 0.4162 27026TIP3 OH237651 9.241 2.327 9.700 -0.5934 0.6433 -0.0142 27026TIP3 H137652 9.234 2.362 9.611 0.2440 1.3338 0.1660 27026TIP3 H237653 9.283 2.242 9.689 -0.3328 0.8010 -0.2736 27027TIP3 OH237654 2.316 5.768 3.388 0.1596 -0.2637 0.6150 27027TIP3 H137655 2.394 5.783 3.440 1.9094 -0.4082 -1.8087 27027TIP3 H237656 2.348 5.736 3.303 -2.5510 -0.9465 -0.2917 27028TIP3 OH237657 5.436 7.163 4.877 -0.8897 -0.2692 -0.4923 27028TIP3 H137658 5.405 7.175 4.967 -0.0323 -0.0218 -0.2257 27028TIP3 H237659 5.449 7.068 4.869 -2.7137 -0.5186 -0.9556 27029TIP3 OH237660 10.839 9.582 0.358 -0.2258 -0.3584 0.1243 27029TIP3 H137661 10.757 9.534 0.369 0.0595 -0.7417 0.6192 27029TIP3 H237662 10.814 9.674 0.367 -0.5274 -0.4966 0.8070 27030TIP3 OH237663 1.234 4.599 3.764 -0.8807 -0.5711 0.0485 27030TIP3 H137664 1.239 4.682 3.716 1.8508 -0.4681 0.3706 27030TIP3 H237665 1.236 4.532 3.696 -0.8373 -0.3824 -0.1377 27031TIP3 OH237666 2.347 10.720 3.937 -0.3676 -0.1121 0.1757 27031TIP3 H137667 2.311 10.776 3.868 -0.5282 -0.7157 -0.2384 27031TIP3 H237668 2.390 10.648 3.890 -0.1664 -0.3397 0.6991 27032TIP3 OH237669 4.857 2.849 4.284 -0.6601 0.0929 -0.4092 27032TIP3 H137670 4.778 2.821 4.330 0.7991 -1.9856 1.0301 27032TIP3 H237671 4.928 2.803 4.329 1.6423 3.3934 -0.3077 27033TIP3 OH237672 3.355 2.954 4.233 -0.4154 -0.1145 -0.0287 27033TIP3 H137673 3.448 2.954 4.214 -0.3630 1.3588 0.1376 27033TIP3 H237674 3.331 2.861 4.236 1.0546 -0.5113 0.0445 27034TIP3 OH237675 10.303 5.132 0.594 -0.5518 -0.0669 -0.1326 27034TIP3 H137676 10.347 5.169 0.517 -0.2523 -2.3799 -1.1421 27034TIP3 H237677 10.209 5.145 0.576 -0.5025 3.3772 1.2639 27035TIP3 OH237678 9.166 10.768 3.456 0.1921 -0.3103 0.5253 27035TIP3 H137679 9.082 10.739 3.492 -0.5304 -0.3908 -1.1333 27035TIP3 H237680 9.175 10.721 3.373 1.3580 0.5072 0.1535 27036TIP3 OH237681 11.290 2.625 4.009 -0.1183 0.3704 0.6173 27036TIP3 H137682 11.363 2.687 4.014 0.0047 0.1626 1.5874 27036TIP3 H237683 11.301 2.568 4.085 -1.5209 0.5949 1.0231 27037TIP3 OH237684 2.618 9.721 5.270 -0.4100 0.0593 0.0168 27037TIP3 H137685 2.710 9.742 5.287 -0.3311 -0.2611 -0.0050 27037TIP3 H237686 2.592 9.665 5.343 -0.0554 -1.3697 -0.8955 27038TIP3 OH237687 3.929 4.701 10.660 0.0623 0.0782 -0.9413 27038TIP3 H137688 3.969 4.617 10.685 -0.3691 0.6522 2.0647 27038TIP3 H237689 3.839 4.678 10.640 -0.0734 -0.2164 -0.0715 27039TIP3 OH237690 10.009 10.442 4.716 0.4721 0.1469 0.1110 27039TIP3 H137691 9.950 10.499 4.766 1.3557 -0.7703 2.3240 27039TIP3 H237692 10.093 10.489 4.716 0.9519 -0.6752 1.1167 27040TIP3 OH237693 10.431 0.952 2.377 -0.5117 0.4611 0.5793 27040TIP3 H137694 10.386 0.872 2.352 -0.6060 -0.1826 2.6067 27040TIP3 H237695 10.381 1.022 2.334 0.3559 -0.5739 -2.2836 27041TIP3 OH237696 2.071 0.485 4.076 0.0776 -0.4397 -0.3256 27041TIP3 H137697 2.035 0.397 4.085 -0.5511 -0.1049 0.6765 27041TIP3 H237698 2.090 0.512 4.166 -2.9649 1.7407 -0.1418 27042TIP3 OH237699 0.734 2.412 9.792 -0.3001 0.6418 -0.5537 27042TIP3 H137700 0.828 2.420 9.808 -0.4798 3.7625 -0.5083 27042TIP3 H237701 0.696 2.401 9.880 -0.1586 2.2331 -0.2761 27043TIP3 OH237702 7.140 2.126 1.704 -0.1800 -0.1880 0.6685 27043TIP3 H137703 7.069 2.108 1.765 -1.6996 0.4991 -0.8167 27043TIP3 H237704 7.106 2.195 1.647 1.1140 -0.8504 -1.0027 27044TIP3 OH237705 9.302 2.704 2.671 0.0015 -0.3012 0.0385 27044TIP3 H137706 9.324 2.628 2.617 -2.4716 0.1989 -1.8464 27044TIP3 H237707 9.301 2.669 2.761 3.2134 -1.3887 -0.2178 27045TIP3 OH237708 8.504 11.283 0.412 0.5724 -0.2551 0.2183 27045TIP3 H137709 8.409 11.286 0.419 0.4419 0.0878 -1.3098 27045TIP3 H237710 8.527 11.365 0.368 1.0783 -2.1789 -3.5568 27046TIP3 OH237711 1.718 3.289 11.270 0.3703 0.1876 0.5030 27046TIP3 H137712 1.752 3.263 11.184 -2.6441 0.4535 -0.9177 27046TIP3 H237713 1.708 3.206 11.317 0.2464 -0.1810 -0.1581 27047TIP3 OH237714 9.029 4.916 0.530 -0.4934 0.8648 -0.4059 27047TIP3 H137715 9.004 4.838 0.580 0.5704 0.3917 -0.5880 27047TIP3 H237716 9.091 4.962 0.587 1.8142 -0.3819 -1.7631 27048TIP3 OH237717 7.292 6.451 0.348 0.1011 0.3061 -0.0528 27048TIP3 H137718 7.232 6.522 0.366 1.0791 1.0714 0.2882 27048TIP3 H237719 7.297 6.447 0.252 -2.9606 -1.9443 -0.2799 27049TIP3 OH237720 2.235 7.166 11.319 -0.1251 -0.0584 -0.2852 27049TIP3 H137721 2.229 7.073 11.299 -2.8067 0.1946 -0.9330 27049TIP3 H237722 2.252 7.208 11.235 -2.6974 0.2983 -0.6789 27050TIP3 OH237723 11.504 1.187 4.708 0.3072 -0.0286 0.4472 27050TIP3 H137724 11.588 1.218 4.740 0.5717 2.8524 -2.5378 27050TIP3 H237725 11.441 1.254 4.735 -0.6315 -0.8745 0.4648 27051TIP3 OH237726 1.941 3.356 1.285 -0.0710 -0.3544 -0.1193 27051TIP3 H137727 1.987 3.425 1.332 -0.4504 -1.2970 1.7159 27051TIP3 H237728 2.011 3.306 1.242 0.3848 -0.0947 0.3083 27052TIP3 OH237729 6.255 10.439 12.778 0.1766 0.1407 0.1130 27052TIP3 H137730 6.303 10.363 12.812 -0.6568 -0.4506 -0.0184 27052TIP3 H237731 6.233 10.490 12.855 -0.4525 -0.4578 0.3341 27053TIP3 OH237732 7.104 4.906 2.774 0.1476 -0.2448 0.2838 27053TIP3 H137733 7.075 4.829 2.725 -2.2763 -0.3430 1.7262 27053TIP3 H237734 7.045 4.976 2.745 0.5723 0.4002 0.9464 27054TIP3 OH237735 0.483 6.695 8.868 -0.1939 -0.2100 0.1375 27054TIP3 H137736 0.578 6.683 8.874 -0.2145 -1.4626 -1.3900 27054TIP3 H237737 0.447 6.606 8.874 -1.0670 -0.0528 -1.8976 27055TIP3 OH237738 1.140 9.907 3.188 -0.0305 -0.4312 -0.3895 27055TIP3 H137739 1.155 10.001 3.197 2.0486 -0.6666 -0.9521 27055TIP3 H237740 1.047 9.901 3.163 -0.4243 1.3871 0.4162 27056TIP3 OH237741 10.528 7.392 13.018 0.2774 -0.0536 0.1897 27056TIP3 H137742 10.568 7.313 12.982 -0.8800 0.5888 -2.7661 27056TIP3 H237743 10.595 7.459 13.011 0.4109 -0.1796 0.2607 27057TIP3 OH237744 9.635 10.777 11.021 -0.3981 0.5124 0.0540 27057TIP3 H137745 9.695 10.849 11.041 -0.3571 0.3933 0.3683 27057TIP3 H237746 9.572 10.779 11.093 -0.1778 -0.0012 0.2632 27058TIP3 OH237747 8.811 2.766 2.906 0.2111 1.0952 -0.5342 27058TIP3 H137748 8.844 2.677 2.917 -0.7658 0.7620 -0.1790 27058TIP3 H237749 8.885 2.814 2.868 0.3940 -0.1218 -1.8187 27059TIP3 OH237750 8.518 4.835 8.445 -0.2494 -0.0267 -0.7925 27059TIP3 H137751 8.502 4.924 8.474 1.9377 -0.2006 1.2913 27059TIP3 H237752 8.457 4.781 8.496 -0.3818 0.1369 -0.7801 27060TIP3 OH237753 7.188 11.380 9.500 -0.0402 0.2054 -0.5140 27060TIP3 H137754 7.250 11.415 9.435 0.6328 0.7681 0.4052 27060TIP3 H237755 7.102 11.403 9.465 0.2940 0.0965 -1.4348 27061TIP3 OH237756 2.309 2.476 5.301 -0.2435 0.5023 0.3882 27061TIP3 H137757 2.231 2.483 5.245 -0.8224 -0.5509 1.0299 27061TIP3 H237758 2.364 2.550 5.275 -1.8180 1.7645 0.4783 27062TIP3 OH237759 6.025 6.313 0.443 0.2524 -0.1022 0.3858 27062TIP3 H137760 6.054 6.362 0.520 0.5764 0.1458 0.1120 27062TIP3 H237761 5.930 6.311 0.450 0.0038 2.7308 -0.8639 27063TIP3 OH237762 5.090 4.348 12.934 -0.1724 -0.5722 0.9502 27063TIP3 H137763 5.104 4.356 13.028 0.6763 1.7997 0.6936 27063TIP3 H237764 5.147 4.415 12.896 -2.8842 0.7977 -1.0416 27064TIP3 OH237765 10.868 11.530 10.130 -0.3434 0.5153 -0.3877 27064TIP3 H137766 10.847 11.623 10.121 -0.7775 0.2812 -2.1045 27064TIP3 H237767 10.787 11.484 10.108 -0.0785 -0.2956 0.2494 27065TIP3 OH237768 3.286 8.093 13.415 -0.2968 -0.2486 -0.1811 27065TIP3 H137769 3.194 8.079 13.438 -0.3046 0.3809 0.1898 27065TIP3 H237770 3.295 8.053 13.329 -0.4424 -2.0103 0.5817 27066TIP3 OH237771 2.249 7.573 4.267 0.4626 1.0536 -0.9867 27066TIP3 H137772 2.317 7.607 4.209 0.1417 0.2043 -1.8833 27066TIP3 H237773 2.279 7.485 4.290 0.3384 1.1929 -0.2435 27067TIP3 OH237774 1.565 3.285 10.000 0.5185 0.0430 -0.5604 27067TIP3 H137775 1.518 3.366 9.977 0.4699 0.0149 -0.5606 27067TIP3 H237776 1.632 3.277 9.933 1.7035 1.0559 0.4444 27068TIP3 OH237777 11.445 7.034 3.421 0.2611 -0.4331 -0.0047 27068TIP3 H137778 11.463 7.113 3.471 0.9856 -0.1910 -0.6337 27068TIP3 H237779 11.353 7.016 3.436 0.5347 -0.5523 1.6855 27069TIP3 OH237780 9.588 0.113 13.433 0.2456 -0.0522 -0.1785 27069TIP3 H137781 9.576 0.133 13.340 0.4181 0.0481 -0.1797 27069TIP3 H237782 9.542 0.031 13.446 -0.0896 0.1204 -0.2711 27070TIP3 OH237783 2.814 2.754 4.654 -0.3028 0.5389 -0.3561 27070TIP3 H137784 2.726 2.737 4.688 -0.2157 1.3180 0.2844 27070TIP3 H237785 2.855 2.811 4.720 0.7264 0.0858 -0.5858 27071TIP3 OH237786 9.508 3.181 5.197 0.1166 0.3717 -0.2059 27071TIP3 H137787 9.555 3.227 5.128 -1.9525 2.0250 -0.6551 27071TIP3 H237788 9.446 3.125 5.151 -1.0578 1.2471 0.2362 27072TIP3 OH237789 3.516 8.571 4.541 -0.3844 -0.4403 -0.6973 27072TIP3 H137790 3.433 8.537 4.576 -0.6114 0.6481 -0.1370 27072TIP3 H237791 3.502 8.665 4.534 0.9921 -0.1686 -0.1009 27073TIP3 OH237792 1.092 10.002 12.617 0.2142 -0.7365 0.5828 27073TIP3 H137793 1.176 10.012 12.662 -0.2947 0.7508 1.2417 27073TIP3 H237794 1.031 9.977 12.687 -1.0930 3.8070 1.4002 27074TIP3 OH237795 8.453 6.766 12.538 -0.5306 0.0400 0.2904 27074TIP3 H137796 8.401 6.696 12.576 -0.0701 -1.2875 -1.4134 27074TIP3 H237797 8.402 6.845 12.554 -2.1127 -0.9661 0.3854 27075TIP3 OH237798 10.874 4.449 1.859 -0.2840 -0.3536 0.3808 27075TIP3 H137799 10.898 4.452 1.952 0.5021 -0.9069 0.2082 27075TIP3 H237800 10.891 4.537 1.827 0.0277 -0.3196 0.6309 27076TIP3 OH237801 1.072 2.453 13.008 -0.1368 0.3151 -0.0353 27076TIP3 H137802 1.150 2.419 13.052 -0.1755 0.3575 0.0648 27076TIP3 H237803 1.096 2.453 12.915 -0.2026 -0.1723 -0.0575 27077TIP3 OH237804 9.882 6.271 1.869 0.2453 -0.8917 0.3213 27077TIP3 H137805 9.816 6.231 1.926 -0.3425 0.9249 0.9906 27077TIP3 H237806 9.837 6.344 1.828 1.3702 -0.6908 -0.5919 27078TIP3 OH237807 3.160 0.970 2.147 -0.1222 0.2614 0.1784 27078TIP3 H137808 3.213 1.030 2.199 -1.7102 1.2336 0.7305 27078TIP3 H237809 3.224 0.910 2.107 1.2601 0.3807 2.0642 27079TIP3 OH237810 3.502 2.890 4.651 -0.1338 0.1585 -0.0759 27079TIP3 H137811 3.440 2.932 4.592 -1.7405 0.2060 1.5653 27079TIP3 H237812 3.547 2.962 4.695 -0.1956 0.1293 0.0340 27080TIP3 OH237813 10.668 6.347 0.875 0.3155 -0.1254 0.1284 27080TIP3 H137814 10.677 6.256 0.846 1.4145 0.2224 -0.7128 27080TIP3 H237815 10.582 6.375 0.844 1.0531 -0.0757 -2.0396 27081TIP3 OH237816 3.974 2.434 12.378 0.1973 -0.1331 0.1142 27081TIP3 H137817 3.953 2.356 12.429 0.9342 0.2054 0.9651 27081TIP3 H237818 4.061 2.417 12.343 -0.3044 -0.3668 -1.0739 27082TIP3 OH237819 6.313 3.233 10.320 -0.5978 0.5754 0.7764 27082TIP3 H137820 6.264 3.150 10.317 -0.8984 0.7618 0.1956 27082TIP3 H237821 6.297 3.272 10.234 1.6677 0.0339 0.0609 27083TIP3 OH237822 0.258 4.999 4.245 0.2630 -0.1801 -1.2320 27083TIP3 H137823 0.292 4.911 4.230 -0.9954 -0.8037 -0.5399 27083TIP3 H237824 0.314 5.055 4.190 0.4939 -1.5006 -2.4263 27084TIP3 OH237825 0.407 0.468 4.417 -0.2422 0.1101 0.3841 27084TIP3 H137826 0.321 0.495 4.450 -0.0085 -0.9289 1.9230 27084TIP3 H237827 0.454 0.440 4.494 1.0703 -0.5058 -0.6087 27085TIP3 OH237828 9.710 4.445 11.377 0.6144 0.2286 -0.4746 27085TIP3 H137829 9.631 4.391 11.374 0.2556 0.7743 -0.8676 27085TIP3 H237830 9.781 4.382 11.387 0.1795 -0.3040 -0.6939 27086TIP3 OH237831 3.554 9.405 10.507 0.6258 -0.4582 0.2665 27086TIP3 H137832 3.588 9.328 10.461 -0.6129 -0.8472 -0.0186 27086TIP3 H237833 3.586 9.480 10.456 1.5216 -0.7842 0.3321 27087TIP3 OH237834 1.876 3.742 3.801 0.0505 0.2844 0.1019 27087TIP3 H137835 1.925 3.779 3.728 2.3226 -1.0273 0.8707 27087TIP3 H237836 1.824 3.671 3.762 0.8911 -0.1099 -0.3227 27088TIP3 OH237837 0.489 4.939 2.476 0.5543 -0.3811 -0.3434 27088TIP3 H137838 0.560 4.966 2.419 0.3082 -0.7434 -0.8267 27088TIP3 H237839 0.414 4.928 2.418 -0.1718 0.9601 0.2815 27089TIP3 OH237840 6.907 5.506 1.141 -0.3304 0.1506 -0.2263 27089TIP3 H137841 7.000 5.486 1.156 -0.6120 -0.8218 0.3697 27089TIP3 H237842 6.899 5.599 1.161 0.9716 0.8790 -2.6691 27090TIP3 OH237843 3.814 7.419 2.205 -0.4901 0.0760 0.4558 27090TIP3 H137844 3.872 7.458 2.140 -0.6362 -0.5639 -0.0775 27090TIP3 H237845 3.865 7.347 2.243 -0.9937 -0.6433 -0.1851 27091TIP3 OH237846 6.561 1.320 13.470 -0.2528 -0.8694 -0.9047 27091TIP3 H137847 6.623 1.260 13.512 0.4080 -0.2061 -0.9097 27091TIP3 H237848 6.475 1.293 13.502 0.3096 0.8767 2.5968 27092TIP3 OH237849 3.882 9.929 4.616 0.1468 0.3741 0.7482 27092TIP3 H137850 3.809 9.956 4.561 0.3167 -0.9140 -0.1604 27092TIP3 H237851 3.845 9.922 4.704 -1.3633 -2.1031 0.0065 27093TIP3 OH237852 4.925 4.228 11.883 -0.2936 -0.0139 0.4708 27093TIP3 H137853 4.930 4.144 11.929 0.9356 -0.5840 -0.6183 27093TIP3 H237854 5.010 4.269 11.899 -0.0648 0.0344 -0.7857 27094TIP3 OH237855 3.350 7.980 13.177 0.2849 -0.0116 0.5793 27094TIP3 H137856 3.303 7.915 13.230 0.4262 0.2330 1.0051 27094TIP3 H237857 3.440 7.947 13.173 -0.0004 -0.7193 -0.6159 27095TIP3 OH237858 5.462 6.055 10.731 0.0210 -0.1377 0.4141 27095TIP3 H137859 5.493 6.111 10.802 2.1759 -1.3267 0.4981 27095TIP3 H237860 5.503 6.090 10.653 -0.6588 -0.1058 0.0600 27096TIP3 OH237861 10.181 0.503 8.019 0.7054 0.0617 0.2567 27096TIP3 H137862 10.144 0.571 8.075 1.1103 2.7523 -2.5073 27096TIP3 H237863 10.114 0.487 7.953 1.8657 0.2337 -1.0136 27097TIP3 OH237864 11.417 6.904 10.135 0.1304 -0.1485 0.0962 27097TIP3 H137865 11.375 6.907 10.220 1.7934 -1.3896 1.0281 27097TIP3 H237866 11.434 6.996 10.113 -0.0062 0.1664 1.2578 27098TIP3 OH237867 5.195 8.025 12.882 0.1862 0.2754 0.5734 27098TIP3 H137868 5.239 8.009 12.966 -0.9441 2.4420 1.6598 27098TIP3 H237869 5.102 8.012 12.901 -0.1105 1.0370 -0.2739 27099TIP3 OH237870 2.300 1.387 3.254 -0.1819 -0.0481 -0.3568 27099TIP3 H137871 2.213 1.353 3.275 -0.0425 0.0644 0.4097 27099TIP3 H237872 2.285 1.447 3.181 -0.9482 0.9678 0.6117 27100TIP3 OH237873 3.006 4.399 1.036 -0.3117 -0.0023 0.4560 27100TIP3 H137874 3.055 4.326 0.997 1.2730 -0.3557 2.8467 27100TIP3 H237875 3.045 4.477 0.998 -0.3602 -0.3622 -0.3504 27101TIP3 OH237876 4.498 4.982 13.163 0.5248 -0.0924 0.0117 27101TIP3 H137877 4.486 4.894 13.198 1.0067 -0.7931 -1.5186 27101TIP3 H237878 4.571 5.018 13.213 -0.3526 -0.1312 1.3813 27102TIP3 OH237879 9.727 2.385 2.704 0.1642 -0.4473 0.2471 27102TIP3 H137880 9.774 2.413 2.626 0.1462 0.1447 0.4362 27102TIP3 H237881 9.649 2.441 2.706 1.3721 1.3402 1.9919 27103TIP3 OH237882 1.831 2.362 11.864 -0.1386 -0.3896 -0.1966 27103TIP3 H137883 1.738 2.363 11.842 0.3080 1.7333 -2.4214 27103TIP3 H237884 1.875 2.375 11.780 2.2074 -1.6626 0.7577 27104TIP3 OH237885 2.346 8.547 10.376 -0.1019 -0.0851 -0.0792 27104TIP3 H137886 2.416 8.506 10.427 0.4623 -0.1252 -0.8578 27104TIP3 H237887 2.315 8.478 10.318 -1.3945 -0.3136 0.8400 27105TIP3 OH237888 5.864 3.256 3.990 -0.4725 0.5291 0.1618 27105TIP3 H137889 5.914 3.183 4.027 1.4199 0.8967 -1.4816 27105TIP3 H237890 5.791 3.214 3.945 -0.1786 -0.2382 0.3725 27106TIP3 OH237891 1.618 5.949 2.808 -0.0929 -0.6322 0.3536 27106TIP3 H137892 1.640 5.903 2.889 0.8029 -1.2470 -0.2283 27106TIP3 H237893 1.528 5.921 2.788 -0.3706 -0.3678 1.1973 27107TIP3 OH237894 4.575 0.819 2.366 -0.1409 -0.3216 0.3329 27107TIP3 H137895 4.579 0.913 2.347 0.3865 -0.4894 -0.3968 27107TIP3 H237896 4.525 0.814 2.447 -0.3440 0.5789 0.2762 27108TIP3 OH237897 1.172 4.247 3.736 -0.5260 -0.1444 0.2498 27108TIP3 H137898 1.087 4.205 3.722 1.2482 -3.6138 -1.4483 27108TIP3 H237899 1.173 4.268 3.829 -2.7075 -1.2675 0.6013 27109TIP3 OH237900 10.138 0.270 3.201 -0.0812 0.0099 -1.1341 27109TIP3 H137901 10.155 0.258 3.295 2.1254 -0.4622 -1.5377 27109TIP3 H237902 10.068 0.209 3.181 0.2145 -0.7299 -0.0038 27110TIP3 OH237903 6.494 6.126 4.338 0.5051 -0.7242 -0.1780 27110TIP3 H137904 6.451 6.205 4.370 0.5237 0.0632 -1.9887 27110TIP3 H237905 6.588 6.147 4.340 0.6928 -1.5241 1.3661 27111TIP3 OH237906 10.397 1.711 3.083 0.2024 -0.3235 -0.5190 27111TIP3 H137907 10.370 1.789 3.131 0.4837 -0.7579 0.3707 27111TIP3 H237908 10.315 1.666 3.063 0.0560 0.0864 -0.8285 27112TIP3 OH237909 1.120 11.123 5.458 -0.0048 -0.3154 0.3275 27112TIP3 H137910 1.072 11.123 5.375 -0.2655 0.3272 0.4775 27112TIP3 H237911 1.058 11.087 5.521 0.5761 -1.9231 0.0426 27113TIP3 OH237912 8.954 10.195 1.216 -0.4465 0.3050 0.1403 27113TIP3 H137913 8.936 10.212 1.123 2.6136 -0.9631 -0.8001 27113TIP3 H237914 8.873 10.156 1.249 -1.9471 1.6147 -1.7044 27114TIP3 OH237915 9.820 10.286 10.744 1.0297 0.1414 -0.3545 27114TIP3 H137916 9.758 10.345 10.787 1.0713 0.6131 -0.9291 27114TIP3 H237917 9.781 10.200 10.752 1.2188 0.1508 0.9723 27115TIP3 OH237918 6.728 4.167 1.695 0.0801 -0.0066 -0.5049 27115TIP3 H137919 6.812 4.124 1.677 -0.1548 -0.6641 -0.0655 27115TIP3 H237920 6.720 4.165 1.790 -0.6474 -0.3681 -0.5669 27116TIP3 OH237921 6.375 7.205 2.421 -0.0431 -0.1230 -0.0075 27116TIP3 H137922 6.450 7.263 2.436 -0.2761 0.3154 -0.4807 27116TIP3 H237923 6.310 7.262 2.379 0.4394 -1.1394 -2.2926 27117TIP3 OH237924 3.381 4.224 2.245 0.8033 -0.0262 -0.1517 27117TIP3 H137925 3.307 4.164 2.239 0.5315 0.3456 -0.5677 27117TIP3 H237926 3.454 4.170 2.276 0.2854 -0.3283 0.5537 27118TIP3 OH237927 3.131 0.156 1.718 0.1359 -0.0747 0.2566 27118TIP3 H137928 3.038 0.133 1.723 0.6212 -2.1201 0.8687 27118TIP3 H237929 3.159 0.124 1.632 -0.0503 2.0424 -0.6459 27119TIP3 OH237930 0.199 8.490 4.204 -0.1161 -0.4925 -0.2612 27119TIP3 H137931 0.160 8.501 4.117 -1.3061 -0.5812 0.2448 27119TIP3 H237932 0.133 8.524 4.264 0.7838 -0.2311 0.6034 27120TIP3 OH237933 8.666 2.866 12.953 -0.7270 -0.4191 0.0181 27120TIP3 H137934 8.705 2.862 13.040 -0.6304 0.2640 0.0128 27120TIP3 H237935 8.740 2.862 12.893 -0.6681 0.5120 0.0026 27121TIP3 OH237936 1.373 3.448 4.506 -0.1176 -0.3714 -0.0594 27121TIP3 H137937 1.375 3.520 4.443 -1.7328 -0.5741 -0.3867 27121TIP3 H237938 1.465 3.427 4.521 0.3186 -0.6140 -2.6723 27122TIP3 OH237939 4.464 9.764 12.885 0.2390 -0.3487 -0.3821 27122TIP3 H137940 4.526 9.714 12.832 1.2950 2.8665 -2.5624 27122TIP3 H237941 4.378 9.738 12.852 0.6322 -1.8849 -0.2564 27123TIP3 OH237942 1.849 4.261 3.587 0.0782 -0.2947 0.0197 27123TIP3 H137943 1.825 4.214 3.667 1.5971 1.3866 1.5460 27123TIP3 H237944 1.775 4.319 3.571 0.4808 0.5891 1.2387 27124TIP3 OH237945 4.749 1.701 11.518 0.2364 0.4231 -0.5933 27124TIP3 H137946 4.670 1.648 11.527 1.5411 -1.5348 -0.1033 27124TIP3 H237947 4.766 1.705 11.424 0.9567 -1.4403 -0.5971 27125TIP3 OH237948 11.132 3.485 12.452 -0.2534 0.0998 0.1870 27125TIP3 H137949 11.129 3.424 12.378 -0.2113 -0.5564 0.7061 27125TIP3 H237950 11.218 3.471 12.491 -0.0515 0.8596 0.0230 27126TIP3 OH237951 0.899 1.005 8.667 0.2160 0.1817 -0.2594 27126TIP3 H137952 0.957 1.081 8.672 1.6429 -0.9426 1.3021 27126TIP3 H237953 0.823 1.029 8.720 1.2883 0.0533 1.4091 27127TIP3 OH237954 10.606 1.660 13.412 -0.1949 -0.3211 -0.2343 27127TIP3 H137955 10.683 1.698 13.368 -0.8924 -0.0669 -1.2712 27127TIP3 H237956 10.623 1.565 13.411 0.3551 -0.2314 0.0423 27128TIP3 OH237957 2.016 3.329 3.073 -0.1621 0.5614 0.3267 27128TIP3 H137958 1.936 3.359 3.030 -0.1558 -1.1320 -0.9502 27128TIP3 H237959 2.028 3.239 3.043 2.5616 0.9543 -0.0456 27129TIP3 OH237960 3.631 2.198 12.488 -0.1601 0.3125 -0.1848 27129TIP3 H137961 3.710 2.244 12.460 0.5565 -0.5485 0.3730 27129TIP3 H237962 3.561 2.236 12.435 0.7878 0.3714 -1.4402 27130TIP3 OH237963 5.911 2.817 1.704 0.3130 -0.0764 -0.7253 27130TIP3 H137964 5.945 2.777 1.624 -1.6557 -2.2776 -0.5798 27130TIP3 H237965 5.860 2.747 1.746 1.8537 0.7254 2.8568 27131TIP3 OH237966 0.433 1.599 3.561 -0.2741 -0.4370 -0.3480 27131TIP3 H137967 0.388 1.652 3.627 -3.9068 -1.1468 -1.9937 27131TIP3 H237968 0.468 1.662 3.499 0.4855 0.1412 0.6466 27132TIP3 OH237969 9.652 5.500 1.962 0.2410 -0.3227 0.1548 27132TIP3 H137970 9.697 5.577 1.996 0.6876 -1.1093 1.3937 27132TIP3 H237971 9.721 5.437 1.944 -0.2446 -1.0484 0.7694 27133TIP3 OH237972 4.095 9.507 2.453 -0.2558 0.1318 0.7250 27133TIP3 H137973 4.090 9.582 2.512 0.5837 -0.4987 1.6251 27133TIP3 H237974 4.188 9.493 2.440 -0.4065 1.0962 -1.8801 27134TIP3 OH237975 8.902 7.753 13.078 0.4782 0.2546 0.2690 27134TIP3 H137976 8.847 7.757 13.156 -1.2496 -1.0779 -0.8267 27134TIP3 H237977 8.900 7.842 13.042 0.6389 0.6815 1.2885 27135TIP3 OH237978 10.157 3.837 0.189 0.4320 -0.1827 0.3730 27135TIP3 H137979 10.090 3.862 0.253 -0.3884 -2.6292 0.5572 27135TIP3 H237980 10.112 3.779 0.127 1.8130 0.0995 -0.9758 27136TIP3 OH237981 4.681 0.196 2.140 0.6766 -0.1465 0.2863 27136TIP3 H137982 4.677 0.102 2.123 0.3815 -0.0194 -0.3947 27136TIP3 H237983 4.697 0.203 2.234 0.9614 -0.8770 0.2982 27137TIP3 OH237984 7.359 1.217 2.977 -0.6493 0.3607 0.1982 27137TIP3 H137985 7.354 1.122 2.967 -1.5909 0.4306 -0.1655 27137TIP3 H237986 7.268 1.244 2.990 -0.3235 1.1542 0.9145 27138TIP3 OH237987 9.189 8.648 2.422 0.5421 -0.3364 -0.6465 27138TIP3 H137988 9.120 8.602 2.375 0.3738 -1.4367 0.6268 27138TIP3 H237989 9.198 8.600 2.504 0.8445 1.4906 0.4434 27139TIP3 OH237990 1.607 0.420 8.695 -0.4324 -0.0750 -0.3964 27139TIP3 H137991 1.576 0.481 8.628 -1.7551 0.8522 0.9859 27139TIP3 H237992 1.689 0.459 8.726 2.2899 -2.3974 -3.8741 27140TIP3 OH237993 1.187 9.437 2.736 0.2466 -0.2199 -0.4804 27140TIP3 H137994 1.157 9.516 2.781 0.9683 -0.1952 -0.0313 27140TIP3 H237995 1.258 9.403 2.791 -0.9551 -1.9676 0.1168 27141TIP3 OH237996 2.711 5.433 2.351 -0.2484 0.0460 -0.6888 27141TIP3 H137997 2.724 5.470 2.438 1.3217 -1.0911 -0.4206 27141TIP3 H237998 2.738 5.503 2.291 -0.5487 0.5330 -0.2616 27142TIP3 OH237999 5.474 1.636 2.963 0.1181 -0.2958 0.1282 27142TIP3 H138000 5.477 1.570 3.032 -1.1263 1.6325 2.1650 27142TIP3 H238001 5.392 1.618 2.916 0.0361 -0.5227 0.3571 27143TIP3 OH238002 7.832 2.163 3.528 -0.1403 0.2170 0.3913 27143TIP3 H138003 7.750 2.192 3.567 -0.9723 -0.4093 -0.8467 27143TIP3 H238004 7.854 2.231 3.465 -1.0262 -0.7724 -1.0426 27144TIP3 OH238005 10.095 7.618 2.788 -0.2834 -0.4893 -0.6001 27144TIP3 H138006 10.099 7.713 2.780 -1.6583 -0.5817 -3.6396 27144TIP3 H238007 10.095 7.602 2.882 1.7478 2.3840 0.0243 27145TIP3 OH238008 0.818 0.174 3.217 -0.4138 -0.1839 0.5653 27145TIP3 H138009 0.788 0.107 3.279 -1.9147 0.3230 0.4204 27145TIP3 H238010 0.754 0.171 3.146 1.5600 -1.1394 -1.3053 27146TIP3 OH238011 8.685 3.715 3.475 -0.4402 0.3675 0.4201 27146TIP3 H138012 8.616 3.685 3.416 0.0319 -0.1194 0.0952 27146TIP3 H238013 8.724 3.790 3.429 -0.6042 0.4974 0.4940 27147TIP3 OH238014 11.347 6.575 2.407 0.2688 -0.0441 -0.1763 27147TIP3 H138015 11.420 6.532 2.451 -0.7142 0.4047 2.0686 27147TIP3 H238016 11.371 6.668 2.404 0.4550 -0.1158 -0.8427 27148TIP3 OH238017 9.853 3.425 2.332 -0.5258 0.2248 -0.0541 27148TIP3 H138018 9.830 3.427 2.239 0.5631 1.6814 -0.3363 27148TIP3 H238019 9.783 3.474 2.375 -1.1336 -0.6160 -0.0597 27149TIP3 OH238020 3.882 4.360 12.519 -0.5727 -0.0983 -0.6469 27149TIP3 H138021 3.812 4.409 12.475 -0.2583 -0.4665 -1.5712 27149TIP3 H238022 3.848 4.270 12.526 0.1828 -0.5232 -2.0200 27150TIP3 OH238023 4.400 3.009 12.980 0.5841 -0.5591 0.4567 27150TIP3 H138024 4.489 2.981 13.002 1.6507 1.2107 -1.2718 27150TIP3 H238025 4.396 3.002 12.884 -0.9967 -0.1877 0.4659 27151TIP3 OH238026 1.623 2.624 4.329 0.0116 -0.8807 -0.3193 27151TIP3 H138027 1.574 2.694 4.371 -1.1159 -1.7767 -0.0768 27151TIP3 H238028 1.634 2.559 4.398 1.6789 -0.6439 -0.3379 27152TIP3 OH238029 1.217 11.133 1.424 0.5791 0.5087 0.1142 27152TIP3 H138030 1.165 11.140 1.504 1.1647 0.0588 0.5451 27152TIP3 H238031 1.305 11.114 1.454 0.6296 -0.6188 -0.6647 27153TIP3 OH238032 1.006 3.222 2.093 -0.0248 0.6609 -0.1483 27153TIP3 H138033 0.916 3.233 2.063 -0.5341 -0.5481 0.8195 27153TIP3 H238034 1.042 3.311 2.098 -0.7825 1.0699 -1.6330 27154TIP3 OH238035 6.724 1.615 2.182 0.5544 -0.6366 0.5647 27154TIP3 H138036 6.694 1.664 2.105 -2.1180 0.0372 1.9110 27154TIP3 H238037 6.799 1.664 2.214 -0.7636 1.4475 0.6563 27155TIP3 OH238038 3.326 2.425 2.257 -0.1296 0.0353 0.0648 27155TIP3 H138039 3.242 2.465 2.283 -0.3012 -0.5014 0.3445 27155TIP3 H238040 3.360 2.387 2.338 1.1715 1.6288 0.3233 27156TIP3 OH238041 4.561 9.286 10.012 0.1354 0.3227 0.7226 27156TIP3 H138042 4.651 9.289 9.979 0.1754 -0.4531 0.7416 27156TIP3 H238043 4.507 9.314 9.937 0.1242 -2.6059 -0.4911 27157TIP3 OH238044 4.741 7.238 3.624 -0.0756 -0.0632 0.0580 27157TIP3 H138045 4.821 7.281 3.655 -0.0724 -0.1776 0.2062 27157TIP3 H238046 4.745 7.246 3.528 1.1706 -1.9331 -0.1005 27158TIP3 OH238047 3.516 3.436 3.769 0.1043 0.1574 -0.2269 27158TIP3 H138048 3.580 3.493 3.811 1.1675 0.4159 -2.0623 27158TIP3 H238049 3.447 3.424 3.834 0.1456 2.9966 0.4553 27159TIP3 OH238050 3.928 1.757 4.684 -0.1634 0.4906 0.1816 27159TIP3 H138051 3.918 1.662 4.672 0.2830 0.5583 -0.7846 27159TIP3 H238052 3.910 1.771 4.777 1.4189 -0.7765 0.7194 27160TIP3 OH238053 0.039 11.175 4.165 0.4281 0.0959 0.0521 27160TIP3 H138054 -0.027 11.198 4.230 0.3833 2.2107 -0.6627 27160TIP3 H238055 0.045 11.252 4.109 1.2046 -1.2748 -1.8432 27161TIP3 OH238056 7.185 3.883 3.296 -0.3860 0.5033 0.1160 27161TIP3 H138057 7.223 3.911 3.379 2.3101 -0.6418 -0.5939 27161TIP3 H238058 7.221 3.795 3.282 -1.4848 0.3000 -1.8406 27162TIP3 OH238059 11.224 10.946 12.756 0.2716 0.2638 0.4976 27162TIP3 H138060 11.296 11.006 12.777 0.9724 -0.8041 1.2995 27162TIP3 H238061 11.251 10.905 12.674 1.4840 -1.3872 1.6417 27163TIP3 OH238062 9.090 11.107 1.935 0.2523 -0.2807 -0.0303 27163TIP3 H138063 9.025 11.055 1.983 -0.2314 -0.9281 -1.3393 27163TIP3 H238064 9.053 11.118 1.848 1.9892 -0.8791 -0.8941 27164TIP3 OH238065 9.891 3.830 10.279 -0.0140 0.6336 -0.5832 27164TIP3 H138066 9.915 3.750 10.326 -2.9168 -1.5620 -2.4734 27164TIP3 H238067 9.848 3.885 10.344 -1.1034 -0.9242 0.0675 27165TIP3 OH238068 9.334 3.217 2.550 0.0526 -0.0844 -0.2079 27165TIP3 H138069 9.386 3.278 2.497 0.4400 0.5999 0.9066 27165TIP3 H238070 9.395 3.146 2.572 0.0151 -0.1526 -0.3250 27166TIP3 OH238071 4.295 4.339 0.441 -0.4971 0.0502 -0.1243 27166TIP3 H138072 4.261 4.419 0.402 0.1046 0.2662 -0.2178 27166TIP3 H238073 4.376 4.321 0.393 -0.2705 -0.2357 0.3565 27167TIP3 OH238074 4.021 3.577 3.404 -0.0425 0.7618 -0.1862 27167TIP3 H138075 4.093 3.612 3.351 0.4117 1.3971 0.8198 27167TIP3 H238076 4.036 3.482 3.405 0.5959 0.8569 -0.2588 27168TIP3 OH238077 5.096 3.486 11.420 -0.2210 -0.2208 0.6710 27168TIP3 H138078 5.031 3.535 11.370 2.1370 -0.3081 -2.7993 27168TIP3 H238079 5.051 3.463 11.502 -3.9951 0.9196 -0.8762 27169TIP3 OH238080 10.732 8.316 3.199 -0.1684 -0.3712 -0.1261 27169TIP3 H138081 10.751 8.297 3.107 -1.4298 0.2539 -0.5438 27169TIP3 H238082 10.804 8.372 3.228 0.4366 -0.8952 -0.6232 27170TIP3 OH238083 2.749 3.652 3.427 0.4122 0.2998 -0.0472 27170TIP3 H138084 2.707 3.598 3.494 -0.1672 0.6533 -0.1201 27170TIP3 H238085 2.744 3.599 3.348 -1.4178 0.9997 -0.4459 27171TIP3 OH238086 4.544 5.378 4.728 -0.3023 0.7372 -0.5663 27171TIP3 H138087 4.465 5.431 4.740 -1.1321 -0.3905 -0.8504 27171TIP3 H238088 4.533 5.339 4.641 -0.3158 -0.8433 0.1142 27172TIP3 OH238089 3.463 8.842 3.586 0.6040 -0.3453 -0.3470 27172TIP3 H138090 3.521 8.767 3.592 -0.0659 -0.8691 -0.3299 27172TIP3 H238091 3.380 8.807 3.553 -0.1045 0.1718 0.8050 27173TIP3 OH238092 11.346 3.823 3.941 -0.3042 0.5763 -0.3435 27173TIP3 H138093 11.352 3.861 3.853 0.5225 -0.2352 -0.6441 27173TIP3 H238094 11.292 3.744 3.929 -1.0604 1.0116 0.0783 27174TIP3 OH238095 3.890 5.400 3.125 -0.3646 -0.0655 -0.1592 27174TIP3 H138096 3.939 5.472 3.085 -0.5159 0.3748 0.4449 27174TIP3 H238097 3.804 5.403 3.083 -0.9786 1.2285 1.1029 27175TIP3 OH238098 2.291 4.710 1.110 -0.4604 -0.1413 -0.2675 27175TIP3 H138099 2.251 4.796 1.118 -1.3139 -0.2307 -2.8644 27175TIP3 H238100 2.327 4.707 1.022 1.7201 -1.6067 0.5680 27176TIP3 OH238101 3.078 11.638 11.278 -0.3115 -0.5021 0.0461 27176TIP3 H138102 3.037 11.675 11.199 -0.8684 -0.5769 0.2895 27176TIP3 H238103 3.116 11.556 11.248 -0.9104 -0.7507 -0.0650 27177TIP3 OH238104 4.685 1.596 2.707 -0.0568 -0.7210 -0.1960 27177TIP3 H138105 4.594 1.620 2.691 -0.2495 -1.2530 0.0718 27177TIP3 H238106 4.680 1.511 2.751 0.5790 -0.8925 -0.4493 27178TIP3 OH238107 8.899 4.372 0.714 0.2059 0.5188 -0.2895 27178TIP3 H138108 8.806 4.384 0.733 0.6845 2.4940 1.1934 27178TIP3 H238109 8.923 4.292 0.762 -0.7321 -0.0603 -0.7647 27179TIP3 OH238110 10.427 4.744 10.337 -0.5476 -0.2152 -0.6409 27179TIP3 H138111 10.403 4.655 10.312 0.1865 -0.5717 -0.1085 27179TIP3 H238112 10.522 4.748 10.326 -0.4676 0.2466 0.0978 27180TIP3 OH238113 0.818 3.081 3.067 -0.2319 -0.2616 -0.0934 27180TIP3 H138114 0.861 3.004 3.029 0.1165 0.6053 -1.5356 27180TIP3 H238115 0.771 3.047 3.143 -0.1445 -1.9099 -0.7322 27181TIP3 OH238116 2.548 5.741 1.816 -0.5999 -0.2827 -0.4335 27181TIP3 H138117 2.595 5.689 1.751 1.5716 1.6525 -0.5724 27181TIP3 H238118 2.617 5.790 1.861 -2.3447 0.9658 1.0124 27182TIP3 OH238119 0.129 0.909 3.032 0.1309 0.1653 -0.3471 27182TIP3 H138120 0.059 0.974 3.040 -0.3833 0.1198 -3.4043 27182TIP3 H238121 0.083 0.825 3.022 0.6611 -0.0712 -0.8570 27183TIP3 OH238122 2.522 2.341 10.789 0.1221 0.3009 0.0649 27183TIP3 H138123 2.514 2.410 10.723 -1.2957 -0.6716 -0.8178 27183TIP3 H238124 2.588 2.281 10.753 0.1501 0.3367 0.0559 27184TIP3 OH238125 10.647 6.225 12.581 -0.4824 0.1636 -0.3468 27184TIP3 H138126 10.603 6.173 12.648 0.5019 -0.3920 -0.1065 27184TIP3 H238127 10.617 6.188 12.498 -0.4240 -0.2652 -0.1819 27185TIP3 OH238128 3.606 5.231 4.976 0.3452 0.4177 0.6472 27185TIP3 H138129 3.660 5.309 4.991 1.0407 -0.1451 1.1488 27185TIP3 H238130 3.566 5.247 4.891 -0.2928 1.7504 1.1629 27186TIP3 OH238131 1.874 3.169 12.263 -1.0364 0.1499 0.4255 27186TIP3 H138132 1.803 3.175 12.199 0.1005 -0.1391 -0.9192 27186TIP3 H238133 1.873 3.254 12.308 -0.0027 1.5725 -2.0548 27187TIP3 OH238134 3.891 10.256 3.518 0.5732 0.1174 0.1695 27187TIP3 H138135 3.966 10.209 3.481 -0.2926 -0.7334 -0.5831 27187TIP3 H238136 3.920 10.347 3.523 1.9149 -0.3135 0.6243 27188TIP3 OH238137 0.278 1.602 4.825 0.3061 0.1040 0.0558 27188TIP3 H138138 0.370 1.614 4.845 0.0632 0.2927 1.0916 27188TIP3 H238139 0.250 1.686 4.789 1.0021 -0.5652 -2.2270 27189TIP3 OH238140 0.347 2.833 11.253 -0.0871 0.0717 0.3873 27189TIP3 H138141 0.280 2.766 11.266 1.5558 -1.8996 -0.6162 27189TIP3 H238142 0.426 2.795 11.291 1.0924 1.0496 -0.9872 27190TIP3 OH238143 2.379 8.363 11.305 0.0635 0.6941 -0.3376 27190TIP3 H138144 2.341 8.277 11.286 2.6355 -0.2889 -1.5834 27190TIP3 H238145 2.339 8.389 11.388 -1.6492 -1.1588 -0.4952 27191TIP3 OH238146 5.433 11.605 2.877 -0.2858 0.3247 0.2851 27191TIP3 H138147 5.375 11.654 2.819 -0.5495 -1.6368 -1.2471 27191TIP3 H238148 5.395 11.517 2.880 1.0216 -0.2444 1.5718 27192TIP3 OH238149 8.429 3.063 12.770 0.0797 -0.0910 -0.2707 27192TIP3 H138150 8.405 3.003 12.700 -0.9643 1.1199 -1.0134 27192TIP3 H238151 8.520 3.086 12.752 -0.2165 0.3043 -1.3301 27193TIP3 OH238152 6.108 8.411 4.719 0.1661 0.0494 -0.2888 27193TIP3 H138153 6.082 8.385 4.631 -1.1484 1.1673 -0.2549 27193TIP3 H238154 6.092 8.333 4.773 1.9848 -0.9984 -1.1627 27194TIP3 OH238155 9.269 11.274 0.103 -0.2788 0.0035 0.4793 27194TIP3 H138156 9.232 11.350 0.058 0.6693 0.7930 1.0015 27194TIP3 H238157 9.363 11.277 0.083 -0.2954 -1.3133 0.1104 27195TIP3 OH238158 5.858 11.134 3.484 -0.2683 0.2980 -0.7017 27195TIP3 H138159 5.830 11.043 3.494 1.0374 0.0223 0.9953 27195TIP3 H238160 5.910 11.135 3.404 1.4171 -0.9570 0.3157 27196TIP3 OH238161 4.380 0.499 9.885 0.1892 -0.8370 0.1920 27196TIP3 H138162 4.323 0.572 9.861 0.0094 -1.2035 -0.5177 27196TIP3 H238163 4.444 0.494 9.814 0.4670 -1.0933 0.4559 27197TIP3 OH238164 6.350 7.991 12.601 -0.1528 0.0660 0.0366 27197TIP3 H138165 6.435 8.031 12.579 -1.0445 2.0280 -0.0016 27197TIP3 H238166 6.372 7.923 12.665 1.2268 2.2249 2.0017 27198TIP3 OH238167 2.803 3.118 3.133 -0.3307 -0.1347 0.6795 27198TIP3 H138168 2.833 3.036 3.092 1.1448 -0.1386 1.6953 27198TIP3 H238169 2.771 3.171 3.060 0.0323 -1.0589 -0.1746 27199TIP3 OH238170 9.093 3.784 1.750 -0.1862 -0.2803 0.1936 27199TIP3 H138171 9.188 3.792 1.738 -0.2486 1.9894 0.6927 27199TIP3 H238172 9.072 3.849 1.817 -1.8371 -2.2726 1.7393 27200TIP3 OH238173 1.907 8.594 4.945 0.7644 0.2746 0.6693 27200TIP3 H138174 1.812 8.599 4.949 0.6920 0.0547 -0.3870 27200TIP3 H238175 1.933 8.666 4.888 1.3336 1.0081 1.8208 27201TIP3 OH238176 9.872 5.718 0.911 0.1007 0.2689 -0.2487 27201TIP3 H138177 9.936 5.648 0.926 0.4692 0.3620 -1.2834 27201TIP3 H238178 9.923 5.798 0.920 0.1827 0.3410 -1.2083 27202TIP3 OH238179 9.848 2.413 2.114 -0.3141 -0.2209 -0.0036 27202TIP3 H138180 9.851 2.318 2.097 0.6928 -0.0839 -0.6678 27202TIP3 H238181 9.911 2.450 2.053 -0.7734 0.9023 0.1831 27203TIP3 OH238182 10.666 2.930 12.603 0.2654 0.3273 0.2304 27203TIP3 H138183 10.677 2.844 12.561 1.8047 1.5295 -2.0470 27203TIP3 H238184 10.584 2.922 12.651 -1.2953 -1.5100 -2.4163 27204TIP3 OH238185 11.035 0.716 10.987 0.0224 -0.1955 0.8273 27204TIP3 H138186 11.025 0.622 11.006 0.3264 -0.5036 -0.4267 27204TIP3 H238187 11.117 0.722 10.937 -0.9574 0.4472 -0.7973 27205TIP3 OH238188 2.810 2.669 13.166 -0.1102 -0.6600 0.7514 27205TIP3 H138189 2.879 2.650 13.230 1.7143 1.8860 -0.3050 27205TIP3 H238190 2.784 2.759 13.185 0.3908 0.1162 -1.9204 27206TIP3 OH238191 6.731 2.142 4.843 -0.4587 -0.0947 0.3814 27206TIP3 H138192 6.793 2.071 4.863 -0.7149 0.4489 3.6345 27206TIP3 H238193 6.785 2.221 4.840 -0.5503 -0.0541 -0.4550 27207TIP3 OH238194 3.043 1.517 1.017 0.5676 0.1967 -0.4516 27207TIP3 H138195 3.031 1.488 0.926 0.3887 1.9345 -1.0318 27207TIP3 H238196 3.120 1.469 1.048 1.0931 0.1262 -1.7826 27208TIP3 OH238197 0.040 2.364 3.317 0.5428 -0.1615 -0.0711 27208TIP3 H138198 0.026 2.292 3.379 0.9128 1.2469 1.7389 27208TIP3 H238199 -0.045 2.407 3.309 -0.0634 -1.6004 -2.3288 27209TIP3 OH238200 0.539 1.174 3.224 0.6976 0.4154 0.4068 27209TIP3 H138201 0.498 1.211 3.302 -0.9381 -0.0817 -0.1614 27209TIP3 H238202 0.542 1.247 3.162 0.9488 0.5308 0.5547 27210TIP3 OH238203 3.925 9.444 2.217 0.5510 -0.1148 -0.2394 27210TIP3 H138204 3.937 9.538 2.200 0.9916 -0.3457 -1.2334 27210TIP3 H238205 3.965 9.431 2.303 0.7505 0.5513 -0.2194 27211TIP3 OH238206 6.544 2.610 2.475 0.7061 0.3007 0.1381 27211TIP3 H138207 6.530 2.698 2.509 -1.0096 -0.3992 1.3787 27211TIP3 H238208 6.587 2.563 2.546 -0.8169 -0.5518 0.5385 27212TIP3 OH238209 7.902 0.459 3.698 -0.0562 0.0573 0.1651 27212TIP3 H138210 7.963 0.410 3.754 1.1721 -0.9148 -1.8941 27212TIP3 H238211 7.856 0.517 3.758 1.4921 -0.5987 2.1073 27213TIP3 OH238212 10.465 9.186 11.642 0.2677 -0.1018 -0.3779 27213TIP3 H138213 10.475 9.177 11.737 -0.5658 -2.0053 -0.4283 27213TIP3 H238214 10.456 9.280 11.628 1.5586 0.3366 1.2880 27214TIP3 OH238215 4.102 6.548 0.474 -0.0108 0.2223 -0.4580 27214TIP3 H138216 4.016 6.506 0.476 0.7442 -1.6081 -2.3548 27214TIP3 H238217 4.094 6.613 0.405 0.2461 -0.2818 -0.9691 27215TIP3 OH238218 1.889 7.005 4.236 -0.4765 0.2047 0.0393 27215TIP3 H138219 1.943 7.014 4.158 3.4136 -0.6605 2.3874 27215TIP3 H238220 1.851 6.917 4.229 0.2836 -0.0852 -0.5810 27216TIP3 OH238221 6.842 10.650 3.957 0.1710 0.0324 -0.7352 27216TIP3 H138222 6.909 10.617 4.018 -0.9762 -3.1601 -1.0199 27216TIP3 H238223 6.887 10.655 3.873 0.3762 -1.0087 -0.7018 27217TIP3 OH238224 1.918 4.041 12.458 -0.4710 0.0986 0.7105 27217TIP3 H138225 1.908 4.136 12.453 -0.9360 0.0950 1.4085 27217TIP3 H238226 1.861 4.007 12.389 0.3478 0.3496 -0.1065 27218TIP3 OH238227 3.106 7.755 2.244 0.2016 0.1804 0.1676 27218TIP3 H138228 3.094 7.725 2.153 1.4569 -0.8054 0.3044 27218TIP3 H238229 3.043 7.827 2.253 0.3831 0.6254 -1.6318 27219TIP3 OH238230 9.247 2.117 11.372 -0.0349 -0.2831 0.2211 27219TIP3 H138231 9.218 2.057 11.440 -0.3083 1.0577 1.3367 27219TIP3 H238232 9.341 2.128 11.388 0.2578 -1.2630 -0.6969 27220TIP3 OH238233 1.716 7.439 13.065 -0.1187 0.3521 0.3697 27220TIP3 H138234 1.663 7.487 13.129 -0.1975 1.4743 -0.4967 27220TIP3 H238235 1.718 7.497 12.988 0.6504 -0.5969 -0.3440 27221TIP3 OH238236 11.300 8.483 2.608 -0.0456 0.0872 -0.1371 27221TIP3 H138237 11.368 8.541 2.576 1.2230 0.0351 2.2574 27221TIP3 H238238 11.234 8.542 2.646 -0.1260 0.0498 -0.2176 27222TIP3 OH238239 3.058 4.421 11.667 -0.1909 -0.3380 -0.5275 27222TIP3 H138240 2.974 4.412 11.621 -0.3954 -2.0747 0.1012 27222TIP3 H238241 3.123 4.425 11.597 -0.6859 -0.3721 -1.0018 27223TIP3 OH238242 7.446 11.399 3.423 0.7815 -0.0620 0.4793 27223TIP3 H138243 7.478 11.355 3.344 0.0599 0.1987 0.0361 27223TIP3 H238244 7.509 11.374 3.491 1.4856 -0.1795 -0.2034 27224TIP3 OH238245 2.474 6.545 0.362 -0.2037 -0.1075 -0.3344 27224TIP3 H138246 2.438 6.626 0.327 -2.1371 -0.4733 0.6766 27224TIP3 H238247 2.535 6.573 0.430 -0.8996 0.5198 0.0462 27225TIP3 OH238248 4.783 11.486 12.093 0.3121 0.2650 -0.0915 27225TIP3 H138249 4.704 11.528 12.127 0.0953 0.5608 -0.9165 27225TIP3 H238250 4.754 11.446 12.010 1.2074 1.0988 -0.8258 27226TIP3 OH238251 5.244 5.322 1.047 -0.1646 -0.4101 -0.0873 27226TIP3 H138252 5.328 5.295 1.012 -0.3984 -2.2745 0.6898 27226TIP3 H238253 5.259 5.330 1.141 0.0880 3.0960 -0.2994 27227TIP3 OH238254 6.102 7.573 3.899 -0.0307 -0.3260 0.0508 27227TIP3 H138255 6.137 7.492 3.862 -0.1729 -0.7176 0.7603 27227TIP3 H238256 6.172 7.606 3.954 0.0983 0.1426 -0.3846 27228TIP3 OH238257 9.983 2.113 12.782 -0.0475 -0.2121 -0.5740 27228TIP3 H138258 9.939 2.161 12.852 1.2487 1.6042 -0.9377 27228TIP3 H238259 9.924 2.041 12.762 -1.2348 0.1846 1.2284 27229TIP3 OH238260 7.879 2.835 0.491 -0.0363 -0.1670 0.4422 27229TIP3 H138261 7.819 2.788 0.550 -0.6136 -2.0272 -1.5147 27229TIP3 H238262 7.962 2.788 0.499 -0.2359 -0.7044 -0.5123 27230TIP3 OH238263 9.398 9.977 4.755 0.0404 -0.1441 0.0331 27230TIP3 H138264 9.310 9.983 4.717 0.0340 0.7169 0.1726 27230TIP3 H238265 9.455 9.958 4.681 0.1215 2.1679 -0.5536 27231TIP3 OH238266 2.039 8.106 1.091 0.1108 0.2734 -0.1104 27231TIP3 H138267 1.969 8.149 1.139 -2.3627 -1.9295 -1.5053 27231TIP3 H238268 2.055 8.025 1.140 -0.5252 -0.6980 -1.4679 27232TIP3 OH238269 2.487 0.346 3.494 0.0888 0.3361 -0.2401 27232TIP3 H138270 2.419 0.294 3.452 -0.4771 1.6825 -1.1005 27232TIP3 H238271 2.481 0.325 3.587 -1.6114 0.5178 -0.2763 27233TIP3 OH238272 9.542 11.277 13.564 -0.7168 0.7052 0.0335 27233TIP3 H138273 9.621 11.289 13.616 -0.4048 0.8588 -0.4614 27233TIP3 H238274 9.546 11.186 13.535 -0.3484 0.9086 -0.5758 27234TIP3 OH238275 10.187 2.088 11.410 0.4786 -0.6645 0.7575 27234TIP3 H138276 10.166 2.015 11.468 0.9649 -1.1705 0.3151 27234TIP3 H238277 10.118 2.152 11.425 -0.3048 -1.4829 0.6938 27235TIP3 OH238278 6.111 1.292 2.181 0.6032 -0.1661 0.2332 27235TIP3 H138279 6.090 1.384 2.198 -0.5572 -0.0954 -1.3799 27235TIP3 H238280 6.095 1.281 2.088 -1.6400 -2.5859 0.8059 27236TIP3 OH238281 3.796 8.370 0.045 0.0571 -0.4574 0.2741 27236TIP3 H138282 3.742 8.323 0.108 0.8300 -0.4485 0.9594 27236TIP3 H238283 3.795 8.461 0.074 -0.8000 -0.1682 -0.6018 27237TIP3 OH238284 9.831 11.415 12.861 -0.3686 -0.0572 0.0556 27237TIP3 H138285 9.818 11.324 12.837 1.2573 -0.1364 -0.6498 27237TIP3 H238286 9.837 11.414 12.956 2.3862 -1.1626 -0.0249 27238TIP3 OH238287 0.340 2.785 2.979 -0.1139 0.8236 -0.3051 27238TIP3 H138288 0.386 2.728 3.040 -1.7775 0.2227 0.4426 27238TIP3 H238289 0.409 2.836 2.937 1.2050 0.0228 0.8141 27239TIP3 OH238290 11.399 7.314 13.016 0.1874 -0.2869 -0.7673 27239TIP3 H138291 11.473 7.253 13.010 -1.0750 -1.9842 0.0925 27239TIP3 H238292 11.358 7.295 13.100 -0.1632 1.9229 -0.3751 27240TIP3 OH238293 6.257 2.800 3.972 0.4984 0.3892 0.1523 27240TIP3 H138294 6.174 2.789 4.018 0.2412 1.8014 0.0754 27240TIP3 H238295 6.262 2.725 3.913 -0.2506 -0.2292 0.8527 27241TIP3 OH238296 1.641 1.178 1.324 0.3592 -0.2084 -0.2439 27241TIP3 H138297 1.573 1.115 1.299 -0.2886 0.0067 0.8954 27241TIP3 H238298 1.649 1.168 1.419 1.7979 -0.0875 -0.3360 27242TIP3 OH238299 0.510 11.462 1.508 -0.3573 0.0921 0.0721 27242TIP3 H138300 0.472 11.528 1.449 -0.8010 -0.7077 -0.5623 27242TIP3 H238301 0.439 11.440 1.568 0.6394 2.3183 2.2435 27243TIP3 OH238302 1.268 3.782 13.305 0.1077 -0.2015 -0.6377 27243TIP3 H138303 1.311 3.741 13.230 0.0230 0.2903 -0.9582 27243TIP3 H238304 1.335 3.783 13.374 -0.4113 -2.5289 0.0038 27244TIP3 OH238305 6.702 1.260 11.981 -0.2839 -0.1966 -0.2859 27244TIP3 H138306 6.765 1.229 11.916 0.9868 -2.2453 1.7558 27244TIP3 H238307 6.618 1.228 11.950 0.2600 -0.9241 -1.0747 27245TIP3 OH238308 2.711 9.332 1.547 -0.0837 -0.0970 -0.5185 27245TIP3 H138309 2.687 9.400 1.485 0.2541 -0.8406 -1.4934 27245TIP3 H238310 2.791 9.365 1.589 -0.0212 0.1794 -0.8536 27246TIP3 OH238311 1.523 1.325 2.307 0.6051 0.0069 -0.6455 27246TIP3 H138312 1.608 1.370 2.311 0.7001 -0.2353 0.3290 27246TIP3 H238313 1.533 1.250 2.365 0.6161 -1.6018 -2.6313 27247TIP3 OH238314 3.758 2.383 13.508 0.6191 0.1647 -0.8692 27247TIP3 H138315 3.808 2.387 13.589 1.4442 2.7135 -1.3904 27247TIP3 H238316 3.761 2.291 13.482 0.3305 -0.7227 1.9222 27248TIP3 OH238317 11.432 0.551 2.423 0.3803 0.1647 0.1549 27248TIP3 H138318 11.509 0.512 2.382 0.9030 1.0663 0.2428 27248TIP3 H238319 11.370 0.478 2.433 -0.2229 0.0838 -3.2073 27249TIP3 OH238320 1.006 8.306 12.995 0.0107 -0.8015 0.1787 27249TIP3 H138321 1.052 8.229 12.963 1.3334 0.0477 -0.0409 27249TIP3 H238322 1.076 8.369 13.016 -1.0176 0.2506 0.5671 27250TIP3 OH238323 3.270 8.569 3.276 0.0780 0.0392 0.1030 27250TIP3 H138324 3.271 8.664 3.289 3.7948 0.0969 0.3721 27250TIP3 H238325 3.318 8.555 3.194 -1.1645 -1.6299 -0.4087 27251TIP3 OH238326 1.132 3.757 12.950 -0.2254 -0.0334 0.3649 27251TIP3 H138327 1.207 3.798 12.908 -0.8693 -0.2315 -1.0493 27251TIP3 H238328 1.090 3.706 12.881 -0.5296 -1.5676 1.6049 27252TIP3 OH238329 7.116 4.989 0.015 -0.1902 0.1476 0.2669 27252TIP3 H138330 7.178 4.920 0.038 -0.7171 -0.1674 0.8060 27252TIP3 H238331 7.046 4.943 -0.033 -1.0604 0.0989 1.5275 27253TIP3 OH238332 9.083 2.782 11.309 0.0322 0.4045 -0.0713 27253TIP3 H138333 9.110 2.842 11.240 -0.3975 -1.0336 -1.5579 27253TIP3 H238334 9.160 2.727 11.324 0.8138 1.9677 2.0938 27254TIP3 OH238335 0.291 3.107 1.707 -0.3081 0.3996 0.2824 27254TIP3 H138336 0.304 3.197 1.678 -0.8443 0.6561 0.8170 27254TIP3 H238337 0.265 3.060 1.628 1.2862 0.4148 -0.2820 27255TIP3 OH238338 10.187 7.440 13.288 0.2819 -0.4550 -0.0134 27255TIP3 H138339 10.113 7.474 13.337 -0.0195 -0.6099 -0.3619 27255TIP3 H238340 10.261 7.447 13.349 0.0151 -0.1583 0.2771 27256TIP3 OH238341 1.423 4.041 1.531 0.6861 -0.0918 -0.0540 27256TIP3 H138342 1.358 4.038 1.601 -0.0152 0.5131 -0.6492 27256TIP3 H238343 1.500 4.081 1.571 0.7804 -1.0005 0.7168 27257TIP3 OH238344 4.750 3.116 0.544 -0.3293 0.5440 0.0486 27257TIP3 H138345 4.833 3.164 0.551 0.1420 -0.3876 1.3189 27257TIP3 H238346 4.757 3.068 0.462 2.1124 -2.4720 1.7908 27258TIP3 OH238347 2.251 2.583 2.636 -0.2097 -0.0226 -0.0322 27258TIP3 H138348 2.288 2.559 2.721 -1.5537 0.1335 0.6383 27258TIP3 H238349 2.163 2.544 2.637 -0.1474 -0.2522 -1.4712 27259TIP3 OH238350 6.547 3.228 9.212 -0.4865 -0.1715 0.1907 27259TIP3 H138351 6.592 3.159 9.163 0.8787 1.0080 -0.2839 27259TIP3 H238352 6.605 3.304 9.206 -0.7975 0.3419 2.7442 27260TIP3 OH238353 8.271 3.297 13.440 0.1758 0.1824 0.2387 27260TIP3 H138354 8.177 3.275 13.438 0.1009 0.5480 -0.7616 27260TIP3 H238355 8.302 3.278 13.352 1.2740 -0.8476 0.8138 27261TIP3 OH238356 3.465 0.784 4.048 0.1559 1.2143 -0.6637 27261TIP3 H138357 3.451 0.703 4.096 -1.1833 1.3053 -0.8762 27261TIP3 H238358 3.404 0.847 4.087 -0.6622 1.4007 -2.1843 27262TIP3 OH238359 1.152 2.947 2.682 -0.5103 -0.3241 0.0994 27262TIP3 H138360 1.091 3.002 2.730 -1.4251 -1.3522 0.1486 27262TIP3 H238361 1.237 2.991 2.690 -0.9695 0.3664 1.2445 27263TIP3 OH238362 3.009 4.665 2.017 -0.1022 -0.0245 -0.0819 27263TIP3 H138363 2.953 4.711 1.955 0.2349 1.6504 0.7940 27263TIP3 H238364 3.069 4.614 1.962 -0.0125 1.1635 -1.1418 27264TIP3 OH238365 1.241 5.470 5.041 -0.2154 0.0655 0.3614 27264TIP3 H138366 1.196 5.537 4.990 1.7677 -0.2487 -1.9384 27264TIP3 H238367 1.333 5.497 5.042 0.6525 -2.5635 -0.6343 27265TIP3 OH238368 1.735 0.532 9.328 -0.3915 -0.5018 -0.0318 27265TIP3 H138369 1.647 0.558 9.355 -0.5743 0.5410 -1.5287 27265TIP3 H238370 1.730 0.525 9.233 1.8332 2.5024 -0.4987 27266TIP3 OH238371 4.462 7.321 2.519 0.3820 0.0378 0.4623 27266TIP3 H138372 4.466 7.309 2.424 0.4205 -0.2794 0.5013 27266TIP3 H238373 4.387 7.378 2.533 -1.1323 -1.8219 0.3942 27267TIP3 OH238374 10.215 2.399 10.049 0.1769 0.5147 -0.0597 27267TIP3 H138375 10.213 2.456 10.126 -0.4604 0.2394 0.1323 27267TIP3 H238376 10.284 2.435 9.994 -0.2961 1.5419 0.0098 27268TIP3 OH238377 7.681 8.571 11.714 -0.0221 -0.0759 -0.4955 27268TIP3 H138378 7.763 8.578 11.666 -0.6989 -1.0535 -1.8517 27268TIP3 H238379 7.641 8.658 11.707 0.6080 0.2347 -0.3228 27269TIP3 OH238380 0.120 2.682 1.904 -0.6153 -0.0979 0.0416 27269TIP3 H138381 0.151 2.617 1.841 -0.6283 1.5432 -1.7758 27269TIP3 H238382 0.045 2.723 1.861 -1.0396 0.6476 1.4305 27270TIP3 OH238383 1.302 10.127 2.042 0.3193 -0.0058 -0.7150 27270TIP3 H138384 1.320 10.054 2.101 -2.8848 -0.6840 -0.4045 27270TIP3 H238385 1.265 10.087 1.963 0.1199 1.1755 -1.2510 27271TIP3 OH238386 7.661 8.806 11.039 0.0709 0.4847 0.6366 27271TIP3 H138387 7.747 8.818 11.079 0.0199 0.1379 0.8559 27271TIP3 H238388 7.661 8.864 10.963 1.3930 -1.2702 -0.7629 27272TIP3 OH238389 3.682 3.932 4.178 -0.1228 0.3612 0.4069 27272TIP3 H138390 3.627 3.855 4.165 -0.4984 0.8439 -1.0322 27272TIP3 H238391 3.665 3.987 4.102 -0.2366 2.1131 1.6306 27273TIP3 OH238392 2.781 8.882 3.421 -0.1788 -0.0849 0.6964 27273TIP3 H138393 2.745 8.933 3.494 -0.4038 -2.1026 2.0737 27273TIP3 H238394 2.798 8.796 3.458 3.2460 -0.1659 -0.6866 27274TIP3 OH238395 1.759 4.976 2.975 0.2785 -0.3208 0.3097 27274TIP3 H138396 1.824 4.908 2.993 0.5647 -0.8360 -2.2122 27274TIP3 H238397 1.782 5.049 3.032 2.3117 -0.9656 0.3685 27275TIP3 OH238398 9.157 7.676 9.701 0.2274 -0.0979 -0.4981 27275TIP3 H138399 9.123 7.591 9.730 1.0748 0.3527 2.1769 27275TIP3 H238400 9.086 7.737 9.722 0.7958 0.2188 0.5738 27276TIP3 OH238401 2.034 3.380 11.797 0.0354 -0.2294 0.0631 27276TIP3 H138402 1.962 3.435 11.828 1.9810 1.8967 1.1212 27276TIP3 H238403 2.019 3.295 11.839 -1.8274 0.1557 0.2539 27277TIP3 OH238404 6.876 3.642 9.735 0.1151 -0.5208 0.5467 27277TIP3 H138405 6.852 3.709 9.799 -0.3093 -1.0137 0.9150 27277TIP3 H238406 6.801 3.640 9.674 0.1358 -0.6523 0.5267 27278TIP3 OH238407 2.581 4.101 3.483 -0.1249 0.4533 0.1874 27278TIP3 H138408 2.638 4.031 3.451 0.3301 -0.6285 3.0661 27278TIP3 H238409 2.493 4.065 3.479 -0.1878 0.6851 -0.6719 27279TIP3 OH238410 1.940 0.006 0.463 -0.2347 -0.4395 0.3092 27279TIP3 H138411 1.911 0.094 0.486 -0.9644 -0.8440 0.9901 27279TIP3 H238412 1.938 0.004 0.368 2.4700 1.1440 0.0979 27280TIP3 OH238413 5.239 4.456 5.152 0.5845 0.4044 -0.5953 27280TIP3 H138414 5.248 4.428 5.243 -0.4083 -0.5057 -0.7543 27280TIP3 H238415 5.305 4.524 5.141 1.5187 -0.2947 0.4764 27281TIP3 OH238416 6.270 3.786 13.393 0.5341 0.2928 0.3534 27281TIP3 H138417 6.228 3.872 13.402 1.6242 0.7660 1.0954 27281TIP3 H238418 6.348 3.803 13.341 0.8361 -0.2241 0.6358 27282TIP3 OH238419 2.869 10.763 9.363 -0.7732 -0.3715 0.9267 27282TIP3 H138420 2.790 10.814 9.347 -1.9527 -2.1178 0.8468 27282TIP3 H238421 2.882 10.713 9.282 -2.6767 -3.9450 2.5711 27283TIP3 OH238422 4.176 1.378 12.034 0.5560 0.4810 0.1419 27283TIP3 H138423 4.119 1.307 12.006 -0.5724 1.3302 0.2096 27283TIP3 H238424 4.247 1.378 11.971 0.1724 -0.2200 -0.3054 27284TIP3 OH238425 8.190 3.674 3.362 -0.7823 0.4279 -0.0122 27284TIP3 H138426 8.252 3.622 3.413 0.2596 1.6996 0.0651 27284TIP3 H238427 8.122 3.612 3.336 -0.1227 -0.7337 0.9544 27285TIP3 OH238428 9.887 1.198 3.688 0.0637 0.0109 0.4019 27285TIP3 H138429 9.842 1.249 3.621 0.1940 -0.1398 0.1988 27285TIP3 H238430 9.976 1.186 3.654 0.7579 1.6679 1.5128 27286TIP3 OH238431 3.895 4.030 8.966 -0.4662 -0.2388 -0.0748 27286TIP3 H138432 3.825 4.045 8.902 1.8245 2.4865 -2.1862 27286TIP3 H238433 3.964 3.985 8.916 0.5459 0.0057 1.0581 27287TIP3 OH238434 6.705 10.909 11.996 -0.1871 0.1301 0.0945 27287TIP3 H138435 6.703 10.980 11.931 -0.9484 -2.1881 -2.6423 27287TIP3 H238436 6.795 10.876 11.991 -0.3810 -0.3710 -0.2168 27288TIP3 OH238437 11.353 8.707 11.043 0.2942 0.6462 0.3430 27288TIP3 H138438 11.445 8.732 11.033 0.3251 0.6306 0.5637 27288TIP3 H238439 11.303 8.785 11.021 0.1500 -0.4281 -3.9515 27289TIP3 OH238440 1.045 6.359 13.156 0.5624 -0.3597 -0.2725 27289TIP3 H138441 1.071 6.288 13.215 1.1328 0.3860 0.3815 27289TIP3 H238442 1.122 6.414 13.149 -0.4208 1.2149 0.7093 27290TIP3 OH238443 10.048 5.603 3.488 0.1828 0.4553 -0.3712 27290TIP3 H138444 10.057 5.639 3.576 0.9864 0.7518 -0.5687 27290TIP3 H238445 10.135 5.571 3.465 -0.6854 -2.6306 0.1889 27291TIP3 OH238446 3.001 1.538 1.792 -0.6408 0.0254 -0.2349 27291TIP3 H138447 2.948 1.537 1.871 -1.8996 2.5121 -0.9577 27291TIP3 H238448 3.081 1.585 1.817 -0.4009 -0.4481 -0.0978 27292TIP3 OH238449 2.160 9.366 1.249 0.0083 -0.8096 -0.6108 27292TIP3 H138450 2.207 9.334 1.172 -0.1380 2.3201 -2.1562 27292TIP3 H238451 2.074 9.393 1.215 0.0528 0.9245 0.5064 27293TIP3 OH238452 9.355 7.198 4.358 0.7261 0.0692 -0.0588 27293TIP3 H138453 9.305 7.207 4.440 0.8604 0.3131 -0.0031 27293TIP3 H238454 9.421 7.268 4.363 -0.0397 0.8789 -0.9311 27294TIP3 OH238455 10.033 2.608 1.592 -0.2956 0.3480 0.1409 27294TIP3 H138456 9.952 2.571 1.556 0.2242 1.2410 -2.1738 27294TIP3 H238457 10.004 2.666 1.662 -1.4581 -0.9219 0.7604 27295TIP3 OH238458 0.682 0.819 4.857 -0.2963 -0.1197 0.5412 27295TIP3 H138459 0.628 0.757 4.906 -1.0297 1.0673 1.2753 27295TIP3 H238460 0.752 0.765 4.820 -1.2273 -1.4770 0.6707 27296TIP3 OH238461 0.237 0.328 9.109 0.1251 -0.4042 0.1432 27296TIP3 H138462 0.170 0.396 9.117 -0.4901 -0.9506 -0.2401 27296TIP3 H238463 0.319 0.375 9.097 -0.2272 0.2737 0.3777 27297TIP3 OH238464 8.006 5.451 1.588 0.0113 -0.0957 -0.8435 27297TIP3 H138465 8.023 5.363 1.623 -0.3269 -0.2348 -1.0168 27297TIP3 H238466 7.911 5.456 1.583 -0.0271 0.7020 0.2163 27298TIP3 OH238467 8.375 2.801 4.463 0.1730 -0.1616 -0.0807 27298TIP3 H138468 8.375 2.777 4.556 -0.4562 1.0370 0.2452 27298TIP3 H238469 8.389 2.895 4.463 -0.2918 -0.0835 -1.1875 27299TIP3 OH238470 1.429 4.231 3.857 0.4154 -0.0934 0.0734 27299TIP3 H138471 1.445 4.323 3.876 0.3585 -0.1000 0.1558 27299TIP3 H238472 1.356 4.232 3.795 0.5823 -0.0721 -0.1229 27300TIP3 OH238473 2.791 5.748 10.629 0.0311 0.0588 0.5243 27300TIP3 H138474 2.814 5.727 10.539 -0.2456 1.8831 -0.0075 27300TIP3 H238475 2.703 5.785 10.624 0.7316 1.9230 1.2696 27301TIP3 OH238476 5.310 0.320 3.560 -0.1663 -0.1667 -0.4861 27301TIP3 H138477 5.371 0.370 3.505 1.3289 -3.1760 -1.8424 27301TIP3 H238478 5.223 0.344 3.528 0.5414 0.6120 -1.9295 27302TIP3 OH238479 0.974 9.340 12.310 0.2857 0.1674 -0.4812 27302TIP3 H138480 0.999 9.410 12.370 -0.0426 -0.1078 -0.0038 27302TIP3 H238481 0.946 9.384 12.230 1.6885 0.5038 -0.8102 27303TIP3 OH238482 6.834 4.385 1.364 -0.4790 0.1109 -0.4014 27303TIP3 H138483 6.782 4.465 1.358 -0.0025 0.3243 -2.3456 27303TIP3 H238484 6.782 4.319 1.317 -0.6682 -0.6269 0.8089 27304TIP3 OH238485 0.656 4.649 5.017 0.1917 0.0925 0.4531 27304TIP3 H138486 0.633 4.727 5.069 2.4450 1.4552 -0.4199 27304TIP3 H238487 0.597 4.581 5.049 -2.9691 2.4825 0.2329 27305TIP3 OH238488 3.731 7.051 1.824 -1.0176 0.4009 -0.3776 27305TIP3 H138489 3.659 6.991 1.846 -0.1010 -0.8039 -0.5346 27305TIP3 H238490 3.730 7.116 1.894 -0.0907 -1.5904 1.6455 27306TIP3 OH238491 0.356 0.584 12.779 -0.1269 0.0090 -0.4370 27306TIP3 H138492 0.373 0.588 12.874 -2.2260 -0.1473 -0.0022 27306TIP3 H238493 0.333 0.493 12.762 -1.2325 0.3378 -0.7895 27307TIP3 OH238494 5.921 8.963 2.979 -0.3065 -0.3562 -0.0685 27307TIP3 H138495 5.880 9.048 2.966 3.0698 1.4110 -0.2139 27307TIP3 H238496 5.938 8.958 3.073 2.4927 0.7798 -0.4265 27308TIP3 OH238497 11.518 2.429 2.408 -0.2299 -0.7052 -1.1291 27308TIP3 H138498 11.521 2.361 2.476 0.5712 0.4303 0.0321 27308TIP3 H238499 11.428 2.426 2.375 -0.4996 -1.6157 -0.3709 27309TIP3 OH238500 9.169 0.315 1.891 -0.3295 0.7117 0.6644 27309TIP3 H138501 9.136 0.400 1.921 0.4055 0.8225 1.1697 27309TIP3 H238502 9.138 0.308 1.801 -1.0388 1.1749 0.8663 27310TIP3 OH238503 8.828 2.852 12.231 0.6057 -0.1616 -0.3840 27310TIP3 H138504 8.800 2.944 12.229 -1.6588 -0.7883 -0.5141 27310TIP3 H238505 8.801 2.816 12.147 2.0084 -0.8265 -0.5737 27311TIP3 OH238506 4.853 6.485 1.760 0.3004 -0.2947 0.1704 27311TIP3 H138507 4.927 6.440 1.802 0.7572 -1.0524 -1.3880 27311TIP3 H238508 4.778 6.464 1.815 0.6158 -2.4515 -0.1504 27312TIP3 OH238509 8.502 9.008 0.804 0.0769 0.3735 -0.3046 27312TIP3 H138510 8.495 9.023 0.710 -0.0325 0.6295 -0.2571 27312TIP3 H238511 8.419 9.040 0.840 0.2768 0.6392 -0.0782 27313TIP3 OH238512 2.584 6.078 1.032 0.0134 -0.1088 0.3827 27313TIP3 H138513 2.540 6.000 1.067 -1.4159 0.3981 -0.2052 27313TIP3 H238514 2.516 6.123 0.982 1.4702 0.2490 -1.3499 27314TIP3 OH238515 2.432 3.262 13.046 0.1420 0.4112 -0.3245 27314TIP3 H138516 2.497 3.300 12.987 0.9377 1.3759 1.1301 27314TIP3 H238517 2.354 3.317 13.034 -0.2174 -0.3189 -1.5475 27315TIP3 OH238518 3.342 1.095 9.660 0.1465 0.5971 0.0328 27315TIP3 H138519 3.254 1.082 9.624 -0.2304 -0.8642 1.3654 27315TIP3 H238520 3.400 1.054 9.596 -0.1455 1.3146 -0.7141 27316TIP3 OH238521 0.624 5.920 1.371 0.1812 -0.0888 -0.0336 27316TIP3 H138522 0.579 5.837 1.389 1.0410 -0.5435 0.0525 27316TIP3 H238523 0.594 5.978 1.442 -1.1378 -0.0242 -0.6132 27317TIP3 OH238524 2.147 2.314 5.022 0.5730 0.6091 -0.4523 27317TIP3 H138525 2.098 2.361 5.090 -1.2181 -2.1925 0.3958 27317TIP3 H238526 2.214 2.375 4.994 0.3904 2.4971 2.7179 27318TIP3 OH238527 0.347 2.186 5.241 -0.1152 0.1238 -0.3901 27318TIP3 H138528 0.392 2.114 5.197 -1.7976 -1.2547 0.0176 27318TIP3 H238529 0.417 2.239 5.279 1.1626 -1.6285 -0.1962 27319TIP3 OH238530 10.017 9.624 4.476 -0.3341 -0.2581 0.1076 27319TIP3 H138531 10.033 9.692 4.542 -1.5036 1.8476 -1.6505 27319TIP3 H238532 9.957 9.563 4.519 -1.8060 1.5508 0.7673 27320TIP3 OH238533 2.557 10.287 0.614 0.2279 -0.4943 0.6704 27320TIP3 H138534 2.624 10.301 0.681 0.2371 -1.0456 0.7833 27320TIP3 H238535 2.604 10.245 0.542 0.0339 -0.7535 0.6936 27321TIP3 OH238536 0.937 5.061 12.972 0.1346 0.1720 0.1905 27321TIP3 H138537 0.998 5.024 13.036 -0.4212 -2.5966 -0.7723 27321TIP3 H238538 0.993 5.093 12.901 0.6076 1.0014 0.9123 27322TIP3 OH238539 0.169 4.193 2.256 0.1286 -0.5784 0.2284 27322TIP3 H138540 0.247 4.207 2.203 0.2094 -1.8059 -0.0060 27322TIP3 H238541 0.098 4.181 2.193 0.0944 -1.3109 0.3945 27323TIP3 OH238542 0.392 5.525 12.719 0.2237 -0.1901 0.6165 27323TIP3 H138543 0.392 5.583 12.795 0.8389 -0.0217 0.4894 27323TIP3 H238544 0.303 5.488 12.717 0.3975 -0.6947 1.7907 27324TIP3 OH238545 7.679 6.834 4.321 -0.1956 -0.3162 0.4843 27324TIP3 H138546 7.642 6.836 4.233 -0.9927 -2.7234 0.6786 27324TIP3 H238547 7.628 6.897 4.370 -0.9587 -0.2513 -0.3641 27325TIP3 OH238548 11.361 9.654 12.735 0.2470 -0.1118 -0.1034 27325TIP3 H138549 11.325 9.705 12.663 1.2255 -1.3505 -1.5310 27325TIP3 H238550 11.289 9.645 12.797 -0.7144 0.7021 -1.0717 27326TIP3 OH238551 6.210 3.129 12.170 -0.2072 0.1936 -0.4333 27326TIP3 H138552 6.287 3.101 12.122 0.1770 2.2219 -1.1067 27326TIP3 H238553 6.243 3.190 12.236 -1.3436 2.9361 -2.2153 27327TIP3 OH238554 5.943 7.005 3.434 -0.5340 0.0186 -0.5040 27327TIP3 H138555 5.942 6.915 3.400 -1.2763 0.5804 -2.0714 27327TIP3 H238556 6.012 7.049 3.385 -0.9290 0.5940 -0.5582 27328TIP3 OH238557 11.594 3.751 10.638 -0.0281 -0.6481 -0.2094 27328TIP3 H138558 11.551 3.835 10.623 1.4536 0.7040 2.3425 27328TIP3 H238559 11.661 3.745 10.569 -1.4019 -0.7532 -1.5944 27329TIP3 OH238560 3.381 11.531 2.527 -0.4965 -0.1366 -0.0616 27329TIP3 H138561 3.428 11.612 2.543 0.0409 -0.4434 -0.0578 27329TIP3 H238562 3.353 11.501 2.613 0.2190 -0.4937 0.0532 27330TIP3 OH238563 2.574 1.664 2.975 -0.3832 -0.2246 -0.2638 27330TIP3 H138564 2.649 1.646 3.032 -1.1160 0.1074 0.8517 27330TIP3 H238565 2.562 1.759 2.980 -1.2125 -0.3294 0.0465 27331TIP3 OH238566 3.745 3.966 2.832 0.1702 -0.0260 -0.1620 27331TIP3 H138567 3.761 3.930 2.744 2.1279 -1.4771 0.7182 27331TIP3 H238568 3.654 3.942 2.851 0.0582 -0.6374 -1.3491 27332TIP3 OH238569 2.530 7.032 1.276 -0.5112 -0.3091 -0.3793 27332TIP3 H138570 2.478 7.103 1.238 -0.0064 1.2754 1.7188 27332TIP3 H238571 2.494 7.020 1.363 1.1258 -0.7935 0.2648 27333TIP3 OH238572 8.269 3.465 1.700 1.2636 -0.1559 0.3297 27333TIP3 H138573 8.214 3.480 1.778 -0.3454 0.4939 -0.8697 27333TIP3 H238574 8.340 3.528 1.708 0.9756 0.0740 1.1466 27334TIP3 OH238575 5.556 2.995 1.781 0.0222 0.2876 0.1724 27334TIP3 H138576 5.508 3.075 1.803 -0.3437 0.5389 -1.4207 27334TIP3 H238577 5.492 2.941 1.734 0.8611 -0.0560 -0.5876 27335TIP3 OH238578 5.581 7.171 12.197 -0.1861 0.1206 -0.1069 27335TIP3 H138579 5.522 7.179 12.272 1.5909 -1.9681 1.6454 27335TIP3 H238580 5.546 7.097 12.147 0.6683 -0.8843 0.7363 27336TIP3 OH238581 1.741 5.205 3.551 -0.1711 0.1323 0.2027 27336TIP3 H138582 1.768 5.293 3.576 1.1509 0.3264 -1.6986 27336TIP3 H238583 1.780 5.191 3.465 -0.4513 -2.2791 0.3908 27337TIP3 OH238584 8.332 4.043 3.240 0.1128 0.1740 -0.1441 27337TIP3 H138585 8.339 4.106 3.168 0.2303 -0.8570 -1.0600 27337TIP3 H238586 8.412 3.990 3.233 0.1955 0.1508 0.8431 27338TIP3 OH238587 3.268 1.867 3.201 0.1153 0.2506 -0.7165 27338TIP3 H138588 3.250 1.904 3.288 -0.4294 -0.7320 -0.3874 27338TIP3 H238589 3.359 1.840 3.205 0.3188 0.9276 -0.7234 27339TIP3 OH238590 3.073 9.791 3.973 -0.2105 0.3744 -0.1867 27339TIP3 H138591 3.082 9.885 3.988 -1.5980 0.3542 0.8720 27339TIP3 H238592 3.126 9.750 4.042 -0.9738 0.3717 0.4085 27340TIP3 OH238593 4.758 5.668 12.937 0.1227 -0.0303 0.5161 27340TIP3 H138594 4.853 5.678 12.947 0.3971 -2.0034 0.3804 27340TIP3 H238595 4.730 5.625 13.017 -0.9227 1.7919 1.1654 27341TIP3 OH238596 8.767 1.951 3.721 0.0222 -0.3301 -0.4649 27341TIP3 H138597 8.739 1.886 3.656 0.9188 -0.8581 -0.3447 27341TIP3 H238598 8.741 1.913 3.805 2.6351 -1.7555 -0.1765 27342TIP3 OH238599 0.472 9.166 13.009 -0.4661 0.0983 0.1624 27342TIP3 H138600 0.446 9.257 13.026 -1.4526 0.0249 -0.8791 27342TIP3 H238601 0.500 9.133 13.095 -1.7420 0.8603 0.8956 27343TIP3 OH238602 6.911 2.268 2.239 -0.4490 0.5206 -0.3457 27343TIP3 H138603 6.923 2.302 2.327 -1.9015 0.0883 0.0492 27343TIP3 H238604 6.818 2.282 2.220 -0.3611 -0.2140 -1.4416 27344TIP3 OH238605 1.798 2.697 12.609 0.3463 0.5886 -0.3536 27344TIP3 H138606 1.853 2.697 12.687 0.5654 -0.1505 -0.5041 27344TIP3 H238607 1.833 2.769 12.556 1.1207 0.1768 -0.4166 27345TIP3 OH238608 0.974 0.317 3.893 -0.3438 0.2118 -0.0345 27345TIP3 H138609 1.023 0.310 3.811 0.9365 -0.6553 0.7652 27345TIP3 H238610 1.007 0.397 3.934 -0.8814 0.5699 -0.2931 27346TIP3 OH238611 2.372 5.670 0.161 0.3199 0.4167 -0.0072 27346TIP3 H138612 2.422 5.664 0.080 -0.9599 -3.1950 -0.7008 27346TIP3 H238613 2.414 5.608 0.220 -0.9201 0.2799 0.7801 27347TIP3 OH238614 1.587 0.594 3.785 0.3967 -0.5578 -0.2341 27347TIP3 H138615 1.601 0.681 3.747 1.8295 -1.1739 -1.2047 27347TIP3 H238616 1.492 0.583 3.785 0.2442 0.5528 -1.1643 27348TIP3 OH238617 0.798 1.692 12.659 -0.3193 0.0606 -0.0391 27348TIP3 H138618 0.869 1.688 12.723 -0.8096 -4.1462 0.5649 27348TIP3 H238619 0.718 1.687 12.711 -0.8812 0.2751 -0.8677 27349TIP3 OH238620 4.022 6.123 0.736 0.1514 -0.3919 0.1843 27349TIP3 H138621 3.971 6.181 0.680 -0.8402 -0.4101 1.0427 27349TIP3 H238622 4.012 6.037 0.697 -0.5757 -0.4130 0.4112 27350TIP3 OH238623 1.804 5.456 0.618 0.1011 -0.1675 -0.0072 27350TIP3 H138624 1.880 5.426 0.568 1.4083 0.0672 1.7436 27350TIP3 H238625 1.791 5.390 0.685 0.0685 0.8003 0.9754 27351TIP3 OH238626 0.319 9.150 3.169 0.6016 -0.1701 0.3820 27351TIP3 H138627 0.406 9.162 3.129 0.6188 0.1448 0.5170 27351TIP3 H238628 0.323 9.200 3.250 0.5217 -0.7054 0.7239 27352TIP3 OH238629 2.814 2.811 2.733 0.5102 -0.7783 0.1815 27352TIP3 H138630 2.872 2.773 2.800 0.2124 0.4321 1.1635 27352TIP3 H238631 2.861 2.797 2.650 1.4467 -1.2545 0.7661 27353TIP3 OH238632 10.926 9.479 13.017 0.0481 -0.0779 0.3785 27353TIP3 H138633 10.968 9.420 13.080 0.2601 -2.0189 -1.4482 27353TIP3 H238634 10.845 9.435 12.993 -0.4332 1.0237 -0.1023 27354TIP3 OH238635 4.235 10.567 1.585 0.0794 0.1537 0.9500 27354TIP3 H138636 4.181 10.645 1.593 -0.8314 -0.3693 0.1087 27354TIP3 H238637 4.178 10.496 1.616 0.4120 -0.3519 0.4162 27355TIP3 OH238638 10.076 6.873 13.353 0.2229 -0.4124 -1.2026 27355TIP3 H138639 10.153 6.818 13.370 -0.2322 -0.3284 1.7340 27355TIP3 H238640 10.102 6.960 13.384 -0.5311 -0.0190 -1.6717 27356TIP3 OH238641 2.618 4.359 3.361 -0.7576 -0.2349 -0.9574 27356TIP3 H138642 2.594 4.267 3.371 0.5154 -0.5809 -0.9426 27356TIP3 H238643 2.554 4.406 3.415 -0.6200 -1.2175 0.1110 27357TIP3 OH238644 2.085 3.996 3.881 0.1204 0.4499 -0.1415 27357TIP3 H138645 2.104 3.978 3.973 -0.1715 2.3864 0.3474 27357TIP3 H238646 2.078 3.910 3.840 -0.1596 -0.4554 1.7244 27358TIP3 OH238647 5.198 9.790 13.095 0.1654 0.2116 -0.3470 27358TIP3 H138648 5.118 9.748 13.064 -0.0398 -0.4401 1.0077 27358TIP3 H238649 5.218 9.855 13.028 -0.5103 -0.8122 -1.5951 27359TIP3 OH238650 4.688 9.308 2.521 0.2625 0.1148 -0.1958 27359TIP3 H138651 4.680 9.269 2.434 -1.4141 -0.2090 0.0558 27359TIP3 H238652 4.600 9.343 2.539 1.2086 2.3688 0.3582 27360TIP3 OH238653 2.875 11.407 4.806 -0.5288 -0.3969 -0.2063 27360TIP3 H138654 2.870 11.390 4.900 -0.3588 1.1462 0.1073 27360TIP3 H238655 2.889 11.501 4.800 0.8086 -0.6575 -1.7425 27361TIP3 OH238656 9.081 10.833 4.757 0.1638 0.0065 0.0514 27361TIP3 H138657 9.021 10.795 4.821 0.1101 0.7836 0.4677 27361TIP3 H238658 9.166 10.793 4.778 -0.0217 -0.4056 0.0352 27362TIP3 OH238659 4.053 4.158 12.682 -0.1349 -0.6053 0.2226 27362TIP3 H138660 3.963 4.141 12.652 -0.0644 -0.7892 0.1161 27362TIP3 H238661 4.050 4.248 12.714 -0.5136 -0.8070 0.7810 27363TIP3 OH238662 4.053 0.594 5.071 0.4206 -0.1687 -0.0021 27363TIP3 H138663 3.981 0.583 5.133 1.0318 1.2419 1.0219 27363TIP3 H238664 4.023 0.662 5.011 0.4216 -0.4685 -0.3470 27364TIP3 OH238665 7.218 1.885 3.397 -0.5146 -0.2178 -0.3248 27364TIP3 H138666 7.245 1.893 3.305 -1.5586 -1.5900 -0.7806 27364TIP3 H238667 7.248 1.798 3.422 -0.9107 -0.1410 0.4151 27365TIP3 OH238668 7.760 6.381 13.343 -0.0204 0.3475 0.3201 27365TIP3 H138669 7.706 6.310 13.308 1.0091 0.2475 -1.1935 27365TIP3 H238670 7.821 6.338 13.403 1.2145 -0.2491 -1.2940 27366TIP3 OH238671 0.088 10.127 12.616 0.1864 0.3822 -0.1917 27366TIP3 H138672 0.018 10.181 12.654 1.3654 2.3841 -0.7017 27366TIP3 H238673 0.043 10.073 12.550 -1.1734 0.0922 0.9177 27367TIP3 OH238674 0.900 5.786 11.925 -0.2525 0.4593 0.3089 27367TIP3 H138675 0.969 5.723 11.946 -0.3351 -0.7684 -2.6363 27367TIP3 H238676 0.821 5.749 11.964 0.0322 -0.2481 0.2326 27368TIP3 OH238677 4.693 6.572 3.787 -0.0446 -0.1398 0.7264 27368TIP3 H138678 4.747 6.548 3.863 -2.0807 -1.7105 1.7813 27368TIP3 H238679 4.657 6.658 3.809 1.6641 0.7745 0.1560 27369TIP3 OH238680 3.129 2.617 2.342 0.0224 -0.1812 -0.1066 27369TIP3 H138681 3.151 2.699 2.297 0.8607 -0.3582 -0.0445 27369TIP3 H238682 3.200 2.605 2.405 0.3238 -1.3426 -0.6400 27370TIP3 OH238683 2.735 1.433 3.485 -0.2720 0.5413 0.2168 27370TIP3 H138684 2.705 1.395 3.402 1.2534 2.6369 -1.3962 27370TIP3 H238685 2.655 1.466 3.526 -0.9365 0.4022 -0.9138 27371TIP3 OH238686 5.576 0.655 12.339 -0.4859 -0.2522 0.3023 27371TIP3 H138687 5.552 0.656 12.247 -1.5478 0.6883 0.5604 27371TIP3 H238688 5.492 0.648 12.385 -0.0154 -0.0929 1.2116 27372TIP3 OH238689 9.647 3.797 1.860 0.7500 0.2849 0.3104 27372TIP3 H138690 9.648 3.892 1.852 -1.9722 0.3073 -0.8104 27372TIP3 H238691 9.608 3.780 1.946 1.3580 0.1772 0.5664 27373TIP3 OH238692 9.441 5.823 12.931 -0.9922 -0.0911 0.4578 27373TIP3 H138693 9.465 5.806 13.023 -1.4177 -1.5237 0.3187 27373TIP3 H238694 9.357 5.780 12.920 -1.5508 1.1499 -0.2826 27374TIP3 OH238695 2.084 1.442 5.009 0.2200 -0.5111 -0.2091 27374TIP3 H138696 2.099 1.403 4.923 -0.6969 -0.2309 -0.5044 27374TIP3 H238697 2.142 1.518 5.011 1.9998 -1.7998 0.3604 27375TIP3 OH238698 5.805 7.432 0.426 -0.3296 -0.7528 -0.0191 27375TIP3 H138699 5.755 7.513 0.431 -1.9395 -1.6793 -0.4413 27375TIP3 H238700 5.758 7.371 0.483 0.2719 -1.6959 -0.5008 27376TIP3 OH238701 6.241 2.352 1.976 -0.5714 -0.7778 -0.2289 27376TIP3 H138702 6.283 2.438 1.972 0.1677 -1.0548 0.9997 27376TIP3 H238703 6.218 2.332 1.886 3.1402 -1.1722 -1.2434 27377TIP3 OH238704 0.400 5.785 4.813 0.3961 -0.0833 -0.1859 27377TIP3 H138705 0.383 5.807 4.905 -0.3413 -0.4254 -0.2391 27377TIP3 H238706 0.450 5.704 4.817 0.2712 -0.1557 -0.0939 27378TIP3 OH238707 8.336 9.125 3.853 0.1458 0.4288 0.2929 27378TIP3 H138708 8.247 9.123 3.887 0.2034 -0.0867 0.4118 27378TIP3 H238709 8.336 9.061 3.782 0.6226 -0.1362 0.7919 27379TIP3 OH238710 0.530 7.287 4.828 -0.3288 -0.3527 0.1416 27379TIP3 H138711 0.454 7.304 4.772 1.3274 2.2200 -1.5462 27379TIP3 H238712 0.579 7.219 4.782 -0.9500 -1.1315 0.6024 27380TIP3 OH238713 2.237 6.571 0.721 -0.0830 -0.5916 -0.0870 27380TIP3 H138714 2.161 6.570 0.663 -0.5694 0.1523 0.5089 27380TIP3 H238715 2.208 6.521 0.798 -0.1350 0.0950 0.3402 27381TIP3 OH238716 9.576 4.269 2.601 0.2511 -0.3813 -0.4424 27381TIP3 H138717 9.655 4.281 2.653 0.4372 0.9900 -1.0031 27381TIP3 H238718 9.599 4.304 2.515 -1.2521 0.9106 -0.3533 27382TIP3 OH238719 0.182 4.930 1.128 -0.0773 -0.2415 -0.3806 27382TIP3 H138720 0.257 4.968 1.173 -0.7045 1.2496 -0.5244 27382TIP3 H238721 0.203 4.837 1.119 2.0149 0.2432 -0.9517 27383TIP3 OH238722 10.594 2.793 1.788 -0.4420 -0.4005 0.1182 27383TIP3 H138723 10.668 2.853 1.781 -0.3312 -0.6558 -1.1174 27383TIP3 H238724 10.518 2.849 1.802 -0.2630 -0.0027 -0.4821 27384TIP3 OH238725 7.213 10.933 9.545 0.8261 -0.7480 0.3090 27384TIP3 H138726 7.193 10.971 9.630 -0.7951 -1.0558 0.1095 27384TIP3 H238727 7.127 10.919 9.505 1.5574 0.9201 -2.0768 27385TIP3 OH238728 2.965 9.148 4.961 -0.3072 0.1674 0.1305 27385TIP3 H138729 2.886 9.188 4.922 -0.5111 0.0194 0.3871 27385TIP3 H238730 2.939 9.128 5.051 0.1430 0.4510 0.3234 27386TIP3 OH238731 5.471 9.256 12.924 -0.3725 0.2471 -0.3038 27386TIP3 H138732 5.535 9.192 12.957 -0.0326 0.7105 -0.0521 27386TIP3 H238733 5.504 9.278 12.837 0.6589 1.5923 0.3925 27387TIP3 OH238734 0.104 7.788 2.101 -0.0928 -0.4741 0.9106 27387TIP3 H138735 0.109 7.883 2.092 0.2743 -0.5971 -0.2361 27387TIP3 H238736 0.034 7.761 2.042 0.9056 -1.0766 -0.0258 27388TIP3 OH238737 5.132 4.595 3.980 -0.4473 0.5469 0.2301 27388TIP3 H138738 5.109 4.507 4.010 -0.8262 0.8263 0.7817 27388TIP3 H238739 5.117 4.651 4.056 -0.6095 1.1535 -0.2357 27389TIP3 OH238740 11.028 3.439 12.889 0.2447 -0.0255 0.2181 27389TIP3 H138741 11.019 3.389 12.970 0.8560 0.6182 0.6940 27389TIP3 H238742 11.116 3.477 12.893 -0.0431 0.7298 -0.3272 27390TIP3 OH238743 2.714 7.752 2.982 1.0153 -0.3769 -0.5644 27390TIP3 H138744 2.645 7.736 2.918 0.1121 0.0592 0.2841 27390TIP3 H238745 2.768 7.673 2.980 -2.1252 -2.8596 2.0095 27391TIP3 OH238746 0.737 7.162 9.832 0.0133 0.3926 0.5427 27391TIP3 H138747 0.685 7.210 9.896 -2.2875 -1.7854 0.4821 27391TIP3 H238748 0.680 7.153 9.756 1.4090 -0.0105 -0.5006 27392TIP3 OH238749 2.873 4.944 1.074 -0.5385 -0.0305 -0.2725 27392TIP3 H138750 2.950 4.898 1.040 -1.4625 -0.3907 -2.0042 27392TIP3 H238751 2.872 4.923 1.167 0.7709 -1.0086 -0.4472 27393TIP3 OH238752 6.140 5.455 10.449 -0.3382 0.0182 0.3041 27393TIP3 H138753 6.215 5.456 10.508 -0.7548 -1.0634 0.8686 27393TIP3 H238754 6.069 5.415 10.499 -1.4299 1.3559 -0.0791 27394TIP3 OH238755 8.145 5.060 3.098 0.4081 0.3605 -0.2827 27394TIP3 H138756 8.116 5.150 3.082 -0.1982 0.5436 1.5741 27394TIP3 H238757 8.198 5.038 3.022 -0.8763 1.6508 -1.6311 27395TIP3 OH238758 5.109 7.451 4.140 0.7430 -0.3944 0.6175 27395TIP3 H138759 5.021 7.444 4.178 0.4230 -2.5420 -0.3631 27395TIP3 H238760 5.167 7.462 4.216 -0.3142 0.5278 1.3175 27396TIP3 OH238761 0.618 9.569 13.579 0.2903 0.2793 0.5711 27396TIP3 H138762 0.672 9.525 13.645 0.1835 -0.0682 0.4286 27396TIP3 H238763 0.680 9.603 13.515 0.2703 -1.3656 -0.3612 27397TIP3 OH238764 6.162 9.960 2.042 -0.0150 -0.2050 0.8511 27397TIP3 H138765 6.072 9.928 2.038 -0.1079 0.1393 -0.1310 27397TIP3 H238766 6.174 9.986 2.134 -1.1953 0.5014 0.8329 27398TIP3 OH238767 8.096 10.870 1.477 -0.0906 -0.0496 -0.5063 27398TIP3 H138768 8.117 10.939 1.414 1.5198 -0.0867 -0.0580 27398TIP3 H238769 8.029 10.909 1.534 -0.8160 0.3358 -1.5907 27399TIP3 OH238770 3.111 2.650 2.037 -0.4220 0.2499 0.5800 27399TIP3 H138771 3.140 2.740 2.054 0.9779 -0.0143 -0.2738 27399TIP3 H238772 3.087 2.616 2.123 2.9892 0.1187 1.6206 27400TIP3 OH238773 4.249 3.241 13.006 0.0727 0.2224 0.2975 27400TIP3 H138774 4.267 3.148 13.013 -0.2966 0.1184 -0.0863 27400TIP3 H238775 4.335 3.283 13.011 0.0913 0.0522 3.0256 27401TIP3 OH238776 6.972 2.578 12.316 0.0188 0.0521 0.2971 27401TIP3 H138777 7.041 2.577 12.382 -0.9661 -2.4034 1.4250 27401TIP3 H238778 6.917 2.652 12.340 -0.7207 -1.1817 2.8173 27402TIP3 OH238779 3.872 3.139 12.017 0.0493 -0.1949 -0.5234 27402TIP3 H138780 3.873 3.216 12.073 2.5658 -1.4571 1.4351 27402TIP3 H238781 3.883 3.173 11.928 -1.6997 1.7739 -0.0533 27403TIP3 OH238782 4.049 10.023 12.781 0.0225 -0.6903 0.5802 27403TIP3 H138783 3.971 9.976 12.809 -1.1405 1.9029 2.0920 27403TIP3 H238784 4.079 10.069 12.860 1.5130 0.4457 -0.5763 27404TIP3 OH238785 8.913 1.834 1.436 0.5764 0.4441 0.7002 27404TIP3 H138786 8.988 1.858 1.382 1.3152 -1.9823 0.5258 27404TIP3 H238787 8.902 1.908 1.496 3.7895 0.4952 1.4296 27405TIP3 OH238788 2.275 1.853 2.972 -0.1550 0.5043 -0.1076 27405TIP3 H138789 2.355 1.830 3.020 -0.0943 1.2372 0.1516 27405TIP3 H238790 2.300 1.850 2.880 0.2338 0.9690 -0.0184 27406TIP3 OH238791 8.339 4.031 12.776 0.0857 -0.0627 -0.1484 27406TIP3 H138792 8.394 4.045 12.853 0.0485 0.1466 -0.1576 27406TIP3 H238793 8.392 3.975 12.719 0.0851 -0.2758 0.0578 27407TIP3 OH238794 5.292 7.957 13.121 -0.4717 0.5914 0.1106 27407TIP3 H138795 5.343 7.891 13.168 -1.9862 -0.0850 0.8989 27407TIP3 H238796 5.280 8.028 13.185 1.1206 1.6656 -0.7231 27408TIP3 OH238797 10.513 11.458 12.050 0.0460 0.5325 0.3429 27408TIP3 H138798 10.536 11.513 11.975 0.9188 1.7854 1.4825 27408TIP3 H238799 10.578 11.480 12.117 0.0894 -1.5082 1.0478 27409TIP3 OH238800 0.718 6.537 12.870 0.9768 -0.5085 -0.1732 27409TIP3 H138801 0.776 6.464 12.892 -0.2491 -1.2553 0.6817 27409TIP3 H238802 0.759 6.613 12.913 -0.1288 -1.5288 2.9704 27410TIP3 OH238803 1.012 5.861 12.193 -0.0159 -0.4482 0.2942 27410TIP3 H138804 1.033 5.774 12.159 2.4068 0.2258 -0.1476 27410TIP3 H238805 1.049 5.921 12.128 0.6784 0.8852 1.8624 27411TIP3 OH238806 1.528 2.412 10.220 0.1569 -0.1136 -0.3432 27411TIP3 H138807 1.465 2.445 10.284 1.5908 0.8070 0.6360 27411TIP3 H238808 1.479 2.410 10.137 -1.6786 -1.1331 0.6825 27412TIP3 OH238809 0.371 6.899 10.943 -0.5012 0.0897 -0.9515 27412TIP3 H138810 0.449 6.918 10.890 0.6189 0.7150 0.8216 27412TIP3 H238811 0.381 6.807 10.968 -0.3517 0.1556 -0.7654 27413TIP3 OH238812 2.766 2.020 11.517 0.4367 0.8360 0.0265 27413TIP3 H138813 2.731 1.982 11.597 -0.0677 0.8718 -0.1748 27413TIP3 H238814 2.847 1.972 11.501 -0.7236 -0.9372 -0.8156 27414TIP3 OH238815 4.880 3.808 2.723 -0.5176 -0.6242 -0.0436 27414TIP3 H138816 4.863 3.900 2.701 -0.9717 -0.6388 0.2203 27414TIP3 H238817 4.972 3.807 2.751 -0.3092 -0.3801 -0.7070 27415TIP3 OH238818 7.657 7.710 3.817 0.9788 0.6584 -0.5238 27415TIP3 H138819 7.565 7.685 3.816 0.7333 1.5210 -0.4440 27415TIP3 H238820 7.690 7.685 3.731 0.7035 0.2292 -0.5050 27416TIP3 OH238821 7.301 6.691 3.175 0.0728 -0.1444 0.9469 27416TIP3 H138822 7.343 6.774 3.199 2.3480 0.3635 -3.6986 27416TIP3 H238823 7.373 6.628 3.177 -0.2277 -0.6124 -1.3156 27417TIP3 OH238824 8.156 3.059 10.467 -0.6302 0.7224 -0.0744 27417TIP3 H138825 8.237 3.013 10.489 -0.6884 -0.8379 -2.6749 27417TIP3 H238826 8.100 3.049 10.544 0.6571 -0.5622 0.7390 27418TIP3 OH238827 5.230 10.671 9.007 -0.1652 0.0732 -0.1403 27418TIP3 H138828 5.215 10.634 8.919 -0.3857 2.0720 -0.9919 27418TIP3 H238829 5.195 10.760 9.002 1.2098 0.7584 1.5045 27419TIP3 OH238830 2.424 6.005 3.704 0.5862 -0.0943 0.1129 27419TIP3 H138831 2.438 5.910 3.706 -2.6452 -0.7996 -2.3866 27419TIP3 H238832 2.348 6.018 3.761 0.1785 0.7652 -0.6127 27420TIP3 OH238833 0.149 3.986 3.842 -0.5079 -0.1018 -0.0662 27420TIP3 H138834 0.229 3.945 3.875 -0.2569 -0.4344 -1.0531 27420TIP3 H238835 0.143 4.069 3.891 0.4590 -0.0530 -0.0060 27421TIP3 OH238836 5.415 9.626 2.310 0.1598 0.3254 0.2803 27421TIP3 H138837 5.340 9.575 2.341 1.2203 -1.6218 -0.1644 27421TIP3 H238838 5.452 9.665 2.389 -1.0008 0.8867 0.5658 27422TIP3 OH238839 4.698 11.624 4.463 0.6613 -0.2118 -0.2916 27422TIP3 H138840 4.791 11.614 4.485 0.6218 1.7802 1.0496 27422TIP3 H238841 4.669 11.535 4.443 2.4841 -1.1179 0.7871 27423TIP3 OH238842 1.463 10.989 11.537 0.1066 -0.0010 0.0293 27423TIP3 H138843 1.496 11.079 11.524 -0.3770 0.5244 2.0623 27423TIP3 H238844 1.449 10.956 11.449 -0.5173 2.2375 -0.7799 27424TIP3 OH238845 0.483 10.740 3.036 -0.0500 -0.3338 0.3959 27424TIP3 H138846 0.414 10.712 3.095 0.3720 -0.3931 0.8639 27424TIP3 H238847 0.443 10.734 2.949 -0.0840 -2.0666 0.4970 27425TIP3 OH238848 1.957 2.189 0.822 0.3162 0.5354 -0.3534 27425TIP3 H138849 1.886 2.239 0.782 -0.4369 -1.0294 -1.0580 27425TIP3 H238850 2.033 2.248 0.820 -0.7725 1.9877 -0.2025 27426TIP3 OH238851 3.025 0.149 2.827 -0.1546 -0.2690 0.5157 27426TIP3 H138852 3.007 0.242 2.836 1.1148 -0.1059 1.6264 27426TIP3 H238853 3.054 0.121 2.914 2.6799 -0.9640 -0.5305 27427TIP3 OH238854 6.151 0.183 1.325 0.2779 0.2997 -0.2306 27427TIP3 H138855 6.184 0.256 1.378 1.2345 2.1425 -3.1043 27427TIP3 H238856 6.056 0.192 1.329 0.3085 0.1516 1.4253 27428TIP3 OH238857 6.962 10.162 8.870 0.0146 -0.5106 0.2617 27428TIP3 H138858 7.050 10.191 8.846 -0.5577 0.0358 -1.2757 27428TIP3 H238859 6.928 10.232 8.925 1.2930 -1.7197 2.7868 27429TIP3 OH238860 10.860 0.910 0.543 0.2186 -0.0207 0.3887 27429TIP3 H138861 10.815 0.982 0.588 -0.4066 -0.5302 0.5980 27429TIP3 H238862 10.952 0.937 0.540 0.1313 0.4067 1.2097 27430TIP3 OH238863 7.887 6.250 1.440 0.3150 0.2822 0.0463 27430TIP3 H138864 7.944 6.245 1.517 0.0939 4.5431 0.7391 27430TIP3 H238865 7.944 6.225 1.367 0.7580 -3.0033 1.3357 27431TIP3 OH238866 9.774 7.372 0.412 -0.4790 0.3044 0.6384 27431TIP3 H138867 9.824 7.437 0.363 -0.7356 0.7449 0.9500 27431TIP3 H238868 9.698 7.354 0.357 0.2248 -0.6848 -0.0339 27432TIP3 OH238869 0.005 8.746 13.458 -0.5276 -0.1708 -0.3247 27432TIP3 H138870 -0.021 8.815 13.397 -4.2145 -0.3081 0.8614 27432TIP3 H238871 0.029 8.672 13.403 0.0056 0.8990 -1.5762 27433TIP3 OH238872 5.524 10.962 2.239 -0.6843 -0.1347 0.5348 27433TIP3 H138873 5.552 10.944 2.149 1.2086 0.4417 0.9702 27433TIP3 H238874 5.507 11.056 2.240 -2.1987 -0.3902 0.4173 27434TIP3 OH238875 6.695 10.228 13.259 0.1764 0.4258 -0.7560 27434TIP3 H138876 6.700 10.292 13.330 0.1329 -1.9221 1.4967 27434TIP3 H238877 6.603 10.200 13.259 0.7738 -1.7259 0.3451 27435TIP3 OH238878 0.544 2.311 4.472 0.5557 0.1637 0.3578 27435TIP3 H138879 0.539 2.361 4.553 0.8877 -0.0433 0.5055 27435TIP3 H238880 0.503 2.227 4.494 -0.2376 0.4565 0.0393 27436TIP3 OH238881 4.979 11.386 0.046 -0.1793 0.0835 -0.3431 27436TIP3 H138882 4.890 11.352 0.035 -0.9741 2.5749 -2.5363 27436TIP3 H238883 5.019 11.379 -0.040 0.1425 3.0124 -0.5298 27437TIP3 OH238884 3.499 10.613 8.722 0.2002 0.0291 0.1808 27437TIP3 H138885 3.513 10.692 8.774 -0.3042 -0.6072 1.3412 27437TIP3 H238886 3.563 10.551 8.757 -0.9716 -0.7983 0.9280 27438TIP3 OH238887 1.294 5.460 12.213 0.0189 -0.1130 -0.5414 27438TIP3 H138888 1.381 5.450 12.176 0.0639 -1.6658 -0.1098 27438TIP3 H238889 1.261 5.370 12.220 -1.4584 0.4171 -0.3343 27439TIP3 OH238890 4.189 3.038 1.453 0.4364 -0.1209 0.4082 27439TIP3 H138891 4.113 3.084 1.418 0.6851 1.7834 2.1795 27439TIP3 H238892 4.199 3.071 1.542 2.4459 -1.4551 0.7677 27440TIP3 OH238893 2.611 0.682 13.120 0.0896 -0.1641 0.2576 27440TIP3 H138894 2.656 0.601 13.147 0.5563 0.4748 1.4877 27440TIP3 H238895 2.542 0.693 13.185 -0.7046 -0.1735 -0.5812 27441TIP3 OH238896 4.192 3.514 0.751 -0.2991 0.4204 -0.2267 27441TIP3 H138897 4.103 3.486 0.730 -0.7234 2.6768 -1.8322 27441TIP3 H238898 4.201 3.499 0.845 -2.1852 -0.3397 -0.1294 27442TIP3 OH238899 7.431 5.444 4.297 0.7104 0.0270 -0.1570 27442TIP3 H138900 7.481 5.364 4.281 -0.6291 -0.7010 -0.8077 27442TIP3 H238901 7.460 5.504 4.229 1.0400 -0.2192 -0.2350 27443TIP3 OH238902 2.963 10.027 13.412 -0.1884 0.5159 -0.5998 27443TIP3 H138903 2.904 10.052 13.340 1.5259 3.0885 -1.2465 27443TIP3 H238904 2.964 9.931 13.410 -0.3575 0.4672 -3.9315 27444TIP3 OH238905 7.610 10.113 1.297 -0.3140 -0.5842 0.1746 27444TIP3 H138906 7.690 10.160 1.272 -0.8962 -0.0292 -0.7041 27444TIP3 H238907 7.539 10.174 1.277 -1.2122 -2.2785 -2.3578 27445TIP3 OH238908 8.161 3.860 4.419 -0.4252 0.3147 -0.1534 27445TIP3 H138909 8.141 3.825 4.505 -0.9899 -1.8565 -1.0788 27445TIP3 H238910 8.218 3.935 4.435 1.2588 -1.3153 2.0356 27446TIP3 OH238911 8.989 6.607 3.638 -0.3237 -0.4346 0.3700 27446TIP3 H138912 9.031 6.521 3.636 0.6627 0.0387 0.1982 27446TIP3 H238913 8.963 6.624 3.548 -2.0456 -1.2565 0.6626 27447TIP3 OH238914 2.536 0.116 4.621 0.5006 -0.5782 -0.3098 27447TIP3 H138915 2.627 0.145 4.613 1.1979 -2.7842 -1.1197 27447TIP3 H238916 2.536 0.057 4.696 -0.1511 -0.9910 -0.6265 27448TIP3 OH238917 1.784 9.082 10.395 0.1412 -0.4983 0.1232 27448TIP3 H138918 1.723 9.017 10.431 1.6601 0.0039 4.1868 27448TIP3 H238919 1.729 9.137 10.339 -1.9887 -2.9894 -0.4465 27449TIP3 OH238920 10.539 4.193 0.379 0.4774 0.7528 0.3158 27449TIP3 H138921 10.522 4.276 0.334 0.6871 2.3057 2.9388 27449TIP3 H238922 10.459 4.142 0.366 -0.6442 2.3601 0.7093 27450TIP3 OH238923 4.080 3.245 2.821 0.2287 0.1271 -0.0933 27450TIP3 H138924 4.148 3.311 2.835 2.1800 -1.9271 0.7301 27450TIP3 H238925 4.099 3.208 2.736 -2.3202 2.1024 -1.6796 27451TIP3 OH238926 5.740 5.742 1.876 -0.1751 -0.0182 0.2134 27451TIP3 H138927 5.663 5.685 1.883 1.2133 -1.9993 0.4040 27451TIP3 H238928 5.765 5.758 1.967 0.3012 -0.3885 0.1538 27452TIP3 OH238929 1.152 6.519 9.290 -0.3370 -0.3603 -0.0572 27452TIP3 H138930 1.096 6.448 9.260 0.0512 -0.6413 -0.1270 27452TIP3 H238931 1.135 6.591 9.229 -1.0782 -0.2309 0.2915 27453TIP3 OH238932 2.297 11.511 3.771 -0.3199 -0.0501 -0.4313 27453TIP3 H138933 2.362 11.443 3.756 -0.6627 -1.3248 2.9727 27453TIP3 H238934 2.215 11.463 3.784 -0.7312 1.0080 1.2043 27454TIP3 OH238935 3.815 3.854 0.293 -0.6801 -0.8874 -0.8281 27454TIP3 H138936 3.872 3.785 0.326 1.1201 1.3446 1.1016 27454TIP3 H238937 3.855 3.879 0.209 0.8290 0.1198 0.1346 27455TIP3 OH238938 2.393 2.461 2.848 -0.1897 0.0732 -0.8076 27455TIP3 H138939 2.394 2.511 2.930 0.7612 0.7468 -1.2075 27455TIP3 H238940 2.486 2.443 2.830 -0.4375 -0.7057 -1.3590 27456TIP3 OH238941 10.041 3.507 9.069 -0.5378 0.1847 -0.6415 27456TIP3 H138942 10.070 3.429 9.021 0.9121 1.5052 -2.0153 27456TIP3 H238943 9.971 3.543 9.015 -0.4541 0.4318 -0.5840 27457TIP3 OH238944 5.793 5.471 10.912 -0.5269 -0.2507 0.0652 27457TIP3 H138945 5.819 5.556 10.948 0.7370 -0.5238 -0.1574 27457TIP3 H238946 5.861 5.410 10.942 -1.0768 -1.0611 -0.2952 27458TIP3 OH238947 4.594 5.226 0.176 -0.4083 -0.0001 -0.2447 27458TIP3 H138948 4.527 5.157 0.179 -0.2890 -0.1736 -1.2179 27458TIP3 H238949 4.663 5.194 0.233 -0.6355 -0.3969 -0.1850 27459TIP3 OH238950 3.991 6.563 3.001 -0.2344 -0.3564 0.1612 27459TIP3 H138951 3.940 6.593 3.076 -0.4020 0.1835 -0.1631 27459TIP3 H238952 4.047 6.494 3.036 2.4159 2.3399 1.6864 27460TIP3 OH238953 9.757 3.703 10.072 -0.0230 0.5443 -0.1272 27460TIP3 H138954 9.776 3.733 9.983 2.0458 -2.2468 -0.7543 27460TIP3 H238955 9.815 3.755 10.128 -0.2956 1.3220 -0.5592 27461TIP3 OH238956 0.368 7.243 1.633 0.3181 -0.9309 -0.3836 27461TIP3 H138957 0.377 7.198 1.549 0.2850 -0.8801 -0.4143 27461TIP3 H238958 0.349 7.334 1.610 -2.6567 -1.4279 -0.3718 27462TIP3 OH238959 1.217 0.472 10.084 -0.8614 0.1272 0.1659 27462TIP3 H138960 1.147 0.496 10.145 -1.2426 -0.2535 -0.1185 27462TIP3 H238961 1.176 0.472 9.998 -0.5254 -0.1582 0.0005 27463TIP3 OH238962 2.727 0.113 0.225 -0.0806 0.1029 -0.2475 27463TIP3 H138963 2.772 0.160 0.154 1.2925 -0.8143 -0.0060 27463TIP3 H238964 2.739 0.169 0.302 2.0947 -0.8722 0.1803 27464TIP3 OH238965 3.256 11.550 10.946 0.2602 -0.7952 -0.0019 27464TIP3 H138966 3.336 11.594 10.920 1.1515 -1.0861 2.0593 27464TIP3 H238967 3.206 11.617 10.993 -0.2357 -0.8894 -0.3934 27465TIP3 OH238968 6.153 2.155 2.134 -0.2178 0.4413 -0.0582 27465TIP3 H138969 6.165 2.235 2.083 -1.7954 1.0333 0.4469 27465TIP3 H238970 6.077 2.112 2.094 -1.2436 0.7221 1.5275 27466TIP3 OH238971 1.989 5.551 11.728 -0.7587 0.0715 0.5438 27466TIP3 H138972 2.046 5.500 11.670 -0.5502 -0.2627 1.0410 27466TIP3 H238973 1.903 5.509 11.719 -0.9016 0.4802 -0.0866 27467TIP3 OH238974 10.188 1.579 2.667 -0.3897 0.2489 -0.4951 27467TIP3 H138975 10.225 1.548 2.749 0.4886 3.0275 0.2599 27467TIP3 H238976 10.095 1.558 2.672 -0.0194 -1.3487 0.2975 27468TIP3 OH238977 2.654 2.015 4.199 -0.1581 0.0346 -0.1197 27468TIP3 H138978 2.591 1.963 4.250 1.1989 -1.3992 0.1942 27468TIP3 H238979 2.603 2.087 4.163 -1.2085 1.0618 3.1657 27469TIP3 OH238980 0.522 3.821 2.632 0.3358 -0.4460 -0.2508 27469TIP3 H138981 0.429 3.829 2.614 0.1559 -2.3136 -0.3247 27469TIP3 H238982 0.563 3.805 2.547 0.7668 0.5494 -0.2468 27470TIP3 OH238983 10.556 11.107 0.286 0.2938 -0.7193 0.4882 27470TIP3 H138984 10.470 11.105 0.327 0.2193 -0.9248 0.3204 27470TIP3 H238985 10.559 11.029 0.231 0.3436 -0.3732 -0.0092 27471TIP3 OH238986 3.292 3.128 1.023 -0.3766 -0.3823 0.5301 27471TIP3 H138987 3.258 3.162 1.106 -1.0192 -0.9015 0.4854 27471TIP3 H238988 3.277 3.199 0.961 -0.5228 -0.2525 0.7108 27472TIP3 OH238989 8.626 11.063 12.337 0.0385 0.3255 0.1275 27472TIP3 H138990 8.581 11.030 12.260 3.6680 -2.5303 -1.0588 27472TIP3 H238991 8.634 10.987 12.395 0.1137 1.6402 1.9544 27473TIP3 OH238992 8.214 3.503 9.314 0.1082 -0.1389 -0.2999 27473TIP3 H138993 8.207 3.409 9.333 -0.3321 -0.6018 -2.4389 27473TIP3 H238994 8.286 3.509 9.251 -1.1649 0.6431 -1.7660 27474TIP3 OH238995 5.847 5.125 8.953 -0.3231 0.0462 0.3470 27474TIP3 H138996 5.763 5.119 8.909 -0.8402 -0.0140 1.3294 27474TIP3 H238997 5.911 5.109 8.883 -1.0598 1.1823 -0.6364 27475TIP3 OH238998 9.854 9.882 4.413 -0.0183 0.0245 -0.1368 27475TIP3 H138999 9.821 9.817 4.351 -0.4116 0.6664 -0.6241 27475TIP3 H239000 9.941 9.905 4.379 -1.1252 2.0488 -1.8344 27476TIP3 OH239001 5.046 1.090 12.761 -0.4853 -0.1990 0.3202 27476TIP3 H139002 5.114 1.103 12.695 -1.2836 0.1027 -0.4658 27476TIP3 H239003 5.076 1.140 12.837 -1.0222 2.0914 -0.8842 27477TIP3 OH239004 11.320 5.400 1.194 0.0117 -0.0241 0.0111 27477TIP3 H139005 11.347 5.452 1.119 -1.2782 0.4075 -0.1698 27477TIP3 H239006 11.398 5.349 1.217 0.6206 0.3401 -1.1869 27478TIP3 OH239007 9.759 -0.007 3.180 0.3029 -0.4291 -0.1398 27478TIP3 H139008 9.843 0.012 3.137 -0.6385 0.1669 -1.7678 27478TIP3 H239009 9.710 0.074 3.175 -0.9830 -1.2144 -0.6389 27479TIP3 OH239010 1.360 5.986 12.478 0.1062 -0.1635 -0.2236 27479TIP3 H139011 1.280 5.987 12.530 -0.4202 0.8294 -1.0247 27479TIP3 H239012 1.372 5.894 12.454 -0.6661 -0.3511 0.0956 27480TIP3 OH239013 10.152 9.958 2.979 -0.5243 -0.5559 0.1597 27480TIP3 H139014 10.098 9.882 2.956 -0.3956 -0.1244 -1.6617 27480TIP3 H239015 10.242 9.925 2.974 -0.5146 -0.9356 1.9563 27481TIP3 OH239016 3.291 11.578 10.625 0.4207 -0.4377 -0.0954 27481TIP3 H139017 3.309 11.486 10.643 0.5119 -0.3292 0.3883 27481TIP3 H239018 3.345 11.625 10.688 -0.1402 -0.0643 0.1083 27482TIP3 OH239019 10.213 8.564 8.850 0.1670 0.1674 -0.3258 27482TIP3 H139020 10.244 8.575 8.760 0.6535 -0.4416 -0.2439 27482TIP3 H239021 10.125 8.528 8.841 0.2422 0.0376 -0.5653 27483TIP3 OH239022 1.001 11.248 2.365 -0.6514 0.2883 -0.1103 27483TIP3 H139023 0.955 11.243 2.281 -2.8402 -0.0909 1.0379 27483TIP3 H239024 1.093 11.258 2.341 -1.0129 -1.2825 -2.5497 27484TIP3 OH239025 2.402 10.754 10.881 -0.0463 0.2816 -0.1101 27484TIP3 H139026 2.457 10.718 10.811 -1.1092 -0.2007 -0.7214 27484TIP3 H239027 2.454 10.825 10.918 1.8090 -1.3856 0.6456 27485TIP3 OH239028 3.151 6.246 1.714 0.2496 0.0776 0.0745 27485TIP3 H139029 3.198 6.175 1.671 -0.4628 -0.3671 0.0219 27485TIP3 H239030 3.071 6.257 1.663 -1.5215 -1.7087 2.2657 27486TIP3 OH239031 9.499 10.419 1.323 0.4727 -0.4534 0.8043 27486TIP3 H139032 9.486 10.505 1.365 1.2000 1.0490 -1.8200 27486TIP3 H239033 9.416 10.403 1.278 0.6108 -0.7654 0.6664 27487TIP3 OH239034 9.268 8.691 1.309 -0.4168 -0.3953 0.2938 27487TIP3 H139035 9.309 8.727 1.388 -0.0840 -0.1197 -0.0028 27487TIP3 H239036 9.186 8.740 1.300 0.0878 0.3797 -0.1750 27488TIP3 OH239037 10.904 5.349 4.378 0.2420 0.1763 0.5867 27488TIP3 H139038 10.818 5.376 4.409 -0.3078 -1.1846 0.3256 27488TIP3 H239039 10.956 5.338 4.457 0.7009 2.5201 0.6868 27489TIP3 OH239040 6.414 3.145 3.595 0.9657 0.4203 -0.7217 27489TIP3 H139041 6.361 3.221 3.618 -0.2069 0.8230 -4.1876 27489TIP3 H239042 6.360 3.096 3.534 2.3190 -2.4374 0.2203 27490TIP3 OH239043 6.621 7.893 4.400 0.4314 0.5169 -0.5136 27490TIP3 H139044 6.639 7.799 4.395 -3.1261 -0.2279 -1.9080 27490TIP3 H239045 6.634 7.915 4.492 -0.6192 -1.8250 0.2711 27491TIP3 OH239046 4.664 7.259 1.985 0.0299 0.4231 0.0959 27491TIP3 H139047 4.596 7.203 1.947 -1.5022 2.2298 0.0472 27491TIP3 H239048 4.648 7.255 2.080 1.0126 -0.5567 0.2303 27492TIP3 OH239049 4.923 4.655 12.999 0.3097 -0.2518 -0.3182 27492TIP3 H139050 4.838 4.682 13.035 0.2134 -1.3527 0.2997 27492TIP3 H239051 4.916 4.674 12.906 -0.0780 1.0155 -0.0507 27493TIP3 OH239052 7.898 2.632 10.098 0.3379 -0.1781 -0.3582 27493TIP3 H139053 7.806 2.659 10.098 0.6931 1.1378 0.0609 27493TIP3 H239054 7.921 2.624 10.191 1.2946 2.0241 -0.3362 27494TIP3 OH239055 0.738 7.821 1.737 -0.3273 0.0274 -0.1270 27494TIP3 H139056 0.821 7.869 1.736 0.1027 -0.7036 -0.4413 27494TIP3 H239057 0.760 7.736 1.775 -0.8045 -0.3781 -0.7282 27495TIP3 OH239058 7.823 9.387 4.407 -0.6618 -0.0502 0.1004 27495TIP3 H139059 7.875 9.448 4.354 0.4349 -1.3421 -0.3582 27495TIP3 H239060 7.735 9.426 4.408 0.2258 2.0604 0.6947 27496TIP3 OH239061 4.488 7.445 3.583 0.7792 -0.4056 0.0420 27496TIP3 H139062 4.549 7.477 3.517 1.2382 1.4761 1.2704 27496TIP3 H239063 4.441 7.524 3.612 -1.4566 -1.6258 -0.0685 27497TIP3 OH239064 9.059 1.022 0.387 -0.1173 -0.2901 0.6048 27497TIP3 H139065 8.965 1.014 0.402 -0.6901 0.9199 -1.8372 27497TIP3 H239066 9.076 0.966 0.311 0.6881 1.0789 -0.2757 27498TIP3 OH239067 3.192 6.257 10.248 0.3981 0.7269 -0.5543 27498TIP3 H139068 3.135 6.334 10.256 -0.0864 0.3177 0.0098 27498TIP3 H239069 3.132 6.183 10.255 0.9800 0.2892 -0.1853 27499TIP3 OH239070 3.491 10.025 1.370 0.6303 -0.5415 -0.1294 27499TIP3 H139071 3.543 10.076 1.308 -0.4483 0.5519 -0.1827 27499TIP3 H239072 3.446 9.960 1.317 -0.0831 0.2178 -0.4674 27500TIP3 OH239073 9.654 7.200 3.669 -0.0078 -0.1979 0.2788 27500TIP3 H139074 9.714 7.207 3.744 -0.0129 0.5559 0.2236 27500TIP3 H239075 9.685 7.266 3.608 -0.0294 -0.7862 -0.3746 27501TIP3 OH239076 6.205 1.472 3.775 -0.4189 0.3537 -0.2818 27501TIP3 H139077 6.173 1.530 3.844 -0.6790 -1.0898 0.8705 27501TIP3 H239078 6.173 1.385 3.801 1.8849 -0.6804 -0.6721 27502TIP3 OH239079 7.629 4.737 4.249 0.0658 -0.5140 -0.5453 27502TIP3 H139080 7.686 4.779 4.313 -2.7580 1.6685 0.7523 27502TIP3 H239081 7.576 4.676 4.300 0.3960 -1.6607 -1.5227 27503TIP3 OH239082 4.126 0.893 1.774 0.5888 -0.1582 -0.6157 27503TIP3 H139083 4.069 0.837 1.827 -0.8635 0.3416 -1.6048 27503TIP3 H239084 4.189 0.929 1.837 -2.2136 1.9456 1.2132 27504TIP3 OH239085 9.683 1.265 4.152 0.0388 0.2495 -0.5782 27504TIP3 H139086 9.672 1.342 4.209 0.5087 -0.6996 0.8443 27504TIP3 H239087 9.625 1.199 4.188 0.5252 -0.4577 -1.0573 27505TIP3 OH239088 3.565 2.085 2.930 -0.2522 -0.1967 -0.1987 27505TIP3 H139089 3.658 2.103 2.944 -0.7574 2.0141 0.6902 27505TIP3 H239090 3.528 2.079 3.018 -0.3992 -5.0951 -0.3430 27506TIP3 OH239091 1.442 9.081 12.918 -0.3833 0.0261 0.2227 27506TIP3 H139092 1.403 9.105 12.834 1.8983 -0.2601 -0.9886 27506TIP3 H239093 1.401 9.140 12.982 -2.6699 -0.2239 -0.9384 27507TIP3 OH239094 1.634 4.233 12.749 0.2297 0.0020 0.1038 27507TIP3 H139095 1.582 4.209 12.825 -0.7200 0.0899 -0.4983 27507TIP3 H239096 1.713 4.180 12.756 0.4389 0.4560 1.4601 27508TIP3 OH239097 1.921 10.092 2.180 -0.3038 0.1480 0.2099 27508TIP3 H139098 1.968 10.175 2.165 -1.9351 0.6914 -2.8003 27508TIP3 H239099 1.974 10.027 2.135 -0.0033 -0.1422 0.9641 27509TIP3 OH239100 10.247 11.573 12.109 0.0256 -0.2459 0.0491 27509TIP3 H139101 10.314 11.539 12.168 -0.1597 -0.6777 0.0112 27509TIP3 H239102 10.202 11.496 12.076 -0.1643 0.0152 -0.3144 27510TIP3 OH239103 3.426 11.168 0.438 0.6732 -0.1505 -0.0895 27510TIP3 H139104 3.460 11.187 0.526 0.3048 -1.2251 0.3047 27510TIP3 H239105 3.463 11.237 0.383 0.3813 0.9408 1.0187 27511TIP3 OH239106 4.645 3.023 3.094 -0.5207 -0.1080 -0.2406 27511TIP3 H139107 4.648 3.095 3.157 -1.1958 -0.1142 -0.1885 27511TIP3 H239108 4.552 3.001 3.087 -0.3819 -0.5860 -0.6997 27512TIP3 OH239109 2.973 8.580 4.122 0.7623 0.1435 -0.3040 27512TIP3 H139110 2.911 8.644 4.088 -1.2338 -1.5474 -0.0380 27512TIP3 H239111 2.998 8.527 4.046 -1.6267 -1.9337 0.2085 27513TIP3 OH239112 1.074 3.515 11.399 -0.4036 -0.4302 -0.3533 27513TIP3 H139113 1.055 3.474 11.483 -0.9344 -0.7016 -0.6009 27513TIP3 H239114 1.018 3.593 11.397 0.0351 -0.1060 -0.2125 27514TIP3 OH239115 3.776 1.714 1.943 -0.6574 0.2285 -0.3510 27514TIP3 H139116 3.845 1.745 1.885 0.3521 0.3908 0.8917 27514TIP3 H239117 3.695 1.740 1.900 0.0698 0.8310 -1.4011 27515TIP3 OH239118 3.459 8.101 1.387 0.2268 -0.6708 -0.2606 27515TIP3 H139119 3.512 8.066 1.458 0.3271 0.3456 0.1858 27515TIP3 H239120 3.391 8.035 1.372 -0.0942 -0.6754 1.1229 27516TIP3 OH239121 7.299 0.449 0.784 -0.3109 -0.1457 -0.0714 27516TIP3 H139122 7.254 0.435 0.867 -0.6995 -0.0910 -0.2694 27516TIP3 H239123 7.230 0.477 0.724 -0.2394 -1.2543 -0.6974 27517TIP3 OH239124 3.000 11.096 8.988 0.1670 -0.5575 0.4021 27517TIP3 H139125 2.995 11.001 9.002 -0.4237 -0.5596 0.2187 27517TIP3 H239126 3.012 11.133 9.075 -0.1289 -0.7714 0.5357 27518TIP3 OH239127 1.765 5.770 3.713 -0.0478 -0.2174 0.2063 27518TIP3 H139128 1.826 5.839 3.739 -2.9137 2.9862 -0.7901 27518TIP3 H239129 1.711 5.754 3.791 -1.5059 1.2132 -0.4542 27519TIP3 OH239130 4.556 3.864 9.389 0.2407 0.6342 -0.0255 27519TIP3 H139131 4.484 3.818 9.430 0.9067 -0.6266 -0.2059 27519TIP3 H239132 4.517 3.944 9.353 -0.8905 0.3493 0.5364 27520TIP3 OH239133 1.927 0.667 3.048 -0.0628 0.0106 -0.4254 27520TIP3 H139134 1.881 0.645 3.129 0.7934 -0.5540 -0.0648 27520TIP3 H239135 1.861 0.707 2.992 -0.6605 0.4594 0.5728 27521TIP3 OH239136 1.360 2.419 3.773 -0.2777 -0.1332 0.0912 27521TIP3 H139137 1.316 2.503 3.787 -0.7285 -0.6802 2.4719 27521TIP3 H239138 1.289 2.358 3.752 0.0532 0.0422 -1.6796 27522TIP3 OH239139 8.621 4.277 3.206 0.4432 0.1551 -0.2869 27522TIP3 H139140 8.669 4.227 3.140 1.5910 -0.4783 0.9682 27522TIP3 H239141 8.541 4.306 3.162 1.2665 -0.0633 -1.9973 27523TIP3 OH239142 6.582 0.912 0.853 -0.3071 0.0321 -0.5362 27523TIP3 H139143 6.644 0.855 0.808 -2.8053 -1.9444 -1.7689 27523TIP3 H239144 6.631 0.949 0.926 1.5638 -3.6792 0.3357 27524TIP3 OH239145 4.445 7.661 2.498 0.0845 -0.1426 0.3980 27524TIP3 H139146 4.477 7.745 2.531 -0.8889 0.4204 -0.0440 27524TIP3 H239147 4.462 7.665 2.404 1.2703 -1.0195 0.5583 27525TIP3 OH239148 8.959 1.732 4.373 0.2172 0.6334 -0.0895 27525TIP3 H139149 8.982 1.794 4.304 0.5715 1.4786 0.7647 27525TIP3 H239150 8.932 1.787 4.447 0.2020 -0.2366 0.5677 27526TIP3 OH239151 9.579 3.104 0.439 -0.2048 0.0219 0.5148 27526TIP3 H139152 9.526 3.183 0.448 0.4614 0.3985 1.3101 27526TIP3 H239153 9.665 3.129 0.473 -0.5502 -1.6233 2.8980 27527TIP3 OH239154 0.439 5.449 10.924 -0.4303 -0.0035 0.2123 27527TIP3 H139155 0.519 5.436 10.976 1.1568 1.0169 -1.8309 27527TIP3 H239156 0.399 5.527 10.963 1.0539 1.1105 -0.3964 27528TIP3 OH239157 2.886 0.417 3.528 -0.4428 -0.1488 0.2440 27528TIP3 H139158 2.931 0.333 3.518 -2.6784 -1.6877 2.0634 27528TIP3 H239159 2.811 0.411 3.468 -1.3466 -0.0445 1.3307 27529TIP3 OH239160 0.785 6.069 11.824 -0.2702 0.0193 0.1179 27529TIP3 H139161 0.805 5.976 11.816 -1.9291 -0.3315 -0.4893 27529TIP3 H239162 0.836 6.110 11.755 -1.5662 -0.8263 -1.4133 27530TIP3 OH239163 4.075 7.402 0.861 0.0544 0.0914 0.4104 27530TIP3 H139164 4.013 7.341 0.822 -0.7565 1.1897 -0.0583 27530TIP3 H239165 4.159 7.380 0.820 0.1000 -1.7006 1.3845 27531TIP3 OH239166 5.042 0.715 3.630 -0.2059 0.1018 -0.3704 27531TIP3 H139167 5.086 0.794 3.659 -0.6424 0.9931 -2.0102 27531TIP3 H239168 4.963 0.746 3.584 -0.6304 -1.2879 -0.6358 27532TIP3 OH239169 4.461 3.966 11.232 -0.7227 -0.7749 -0.0963 27532TIP3 H139170 4.539 4.005 11.193 -0.8419 -1.3413 -0.9231 27532TIP3 H239171 4.477 3.872 11.230 -1.0034 -0.8450 0.6468 27533TIP3 OH239172 3.371 3.956 1.020 0.6210 0.1737 0.6979 27533TIP3 H139173 3.357 3.902 0.942 2.1302 -1.0809 1.2396 27533TIP3 H239174 3.440 4.017 0.993 -1.6268 2.5197 -0.1776 27534TIP3 OH239175 6.923 8.846 4.606 0.3248 -0.1735 -0.0037 27534TIP3 H139176 6.845 8.827 4.658 -0.0030 1.4992 0.1598 27534TIP3 H239177 6.951 8.933 4.634 0.9059 0.2235 -1.6934 27535TIP3 OH239178 3.594 5.027 3.715 -0.4087 0.0076 0.3035 27535TIP3 H139179 3.530 5.028 3.643 -1.7844 -0.6070 1.4633 27535TIP3 H239180 3.585 4.939 3.752 0.7333 0.1081 0.8359 27536TIP3 OH239181 2.510 9.512 0.596 1.2589 -0.1483 -0.0666 27536TIP3 H139182 2.478 9.592 0.637 0.8042 -0.3886 0.0556 27536TIP3 H239183 2.539 9.457 0.669 -0.1549 -0.8423 0.0129 27537TIP3 OH239184 7.915 8.716 0.057 0.1706 0.4631 -0.0111 27537TIP3 H139185 7.833 8.668 0.060 0.0220 0.6497 -0.9152 27537TIP3 H239186 7.914 8.760 -0.028 1.2027 0.4694 -0.0298 27538TIP3 OH239187 9.915 0.991 2.726 0.6200 -0.3252 0.2725 27538TIP3 H139188 9.928 0.910 2.774 -0.3001 -1.1908 -0.8747 27538TIP3 H239189 9.979 0.987 2.654 1.3916 0.5427 0.8960 27539TIP3 OH239190 9.652 2.906 0.838 0.1934 -0.5899 0.1764 27539TIP3 H139191 9.704 2.885 0.760 0.1004 -0.7549 0.1600 27539TIP3 H239192 9.608 2.988 0.815 0.2581 -0.5758 0.1005 27540TIP3 OH239193 3.805 8.338 13.105 0.2600 -0.3159 -0.4121 27540TIP3 H139194 3.879 8.335 13.044 0.9749 -0.7452 0.4683 27540TIP3 H239195 3.787 8.431 13.116 1.1288 -0.1833 -0.0855 27541TIP3 OH239196 10.945 8.793 9.220 -0.1164 -0.0750 0.0102 27541TIP3 H139197 11.000 8.830 9.289 -0.1102 -0.7979 0.3922 27541TIP3 H239198 10.974 8.838 9.141 0.3807 0.2309 0.3602 27542TIP3 OH239199 0.015 6.340 1.325 0.8773 -0.0502 -0.6379 27542TIP3 H139200 -0.067 6.365 1.282 0.6484 1.9714 0.7790 27542TIP3 H239201 0.069 6.419 1.320 0.9094 0.2407 2.4475 27543TIP3 OH239202 6.359 0.003 11.169 -0.6193 0.0080 -0.1557 27543TIP3 H139203 6.270 -0.011 11.135 -0.5676 -0.8660 0.0511 27543TIP3 H239204 6.381 0.092 11.140 -1.7680 0.4524 0.2605 27544TIP3 OH239205 0.043 3.768 4.081 -0.2181 -0.1202 -0.3826 27544TIP3 H139206 0.012 3.802 3.997 -0.8866 0.4131 0.0730 27544TIP3 H239207 -0.023 3.796 4.145 0.6836 0.1787 0.4508 27545TIP3 OH239208 1.051 4.695 8.751 -0.5840 0.3574 -0.3158 27545TIP3 H139209 1.068 4.614 8.703 0.1246 -0.0965 0.6654 27545TIP3 H239210 0.956 4.703 8.752 -0.7244 -1.0645 0.5339 27546TIP3 OH239211 5.203 5.656 4.046 0.1389 0.0368 -0.1603 27546TIP3 H139212 5.134 5.720 4.062 -0.8004 -0.7957 -0.7661 27546TIP3 H239213 5.158 5.581 4.008 1.1959 -1.0264 0.6131 27547TIP3 OH239214 5.144 11.177 2.324 -0.2194 0.0079 0.2841 27547TIP3 H139215 5.062 11.213 2.359 0.9479 -0.5436 4.0355 27547TIP3 H239216 5.195 11.154 2.401 2.5564 -1.8966 -1.9068 27548TIP3 OH239217 4.887 3.938 4.203 -0.3918 0.5068 -0.3090 27548TIP3 H139218 4.817 3.989 4.244 -1.1839 1.1515 -2.3206 27548TIP3 H239219 4.952 4.004 4.178 -0.3754 0.2500 -0.9419 27549TIP3 OH239220 10.345 2.939 13.194 0.6266 0.4851 0.0809 27549TIP3 H139221 10.425 2.989 13.215 1.8916 -0.8985 -1.2593 27549TIP3 H239222 10.376 2.850 13.177 -1.0676 0.1508 -1.5561 27550TIP3 OH239223 11.055 0.743 4.555 -0.1603 0.0196 -0.1637 27550TIP3 H139224 11.064 0.662 4.606 0.9815 -0.7724 -1.5344 27550TIP3 H239225 11.143 0.760 4.521 -0.0499 2.6449 1.2025 27551TIP3 OH239226 2.635 7.398 11.320 0.0402 0.3873 0.9494 27551TIP3 H139227 2.668 7.445 11.244 -1.4402 -1.7109 -1.1494 27551TIP3 H239228 2.575 7.459 11.363 -1.8660 0.5468 -1.6878 27552TIP3 OH239229 2.123 10.560 11.991 -0.3287 0.4234 0.4812 27552TIP3 H139230 2.097 10.569 12.083 -0.8759 -0.1736 0.3985 27552TIP3 H239231 2.206 10.512 11.995 -0.0909 0.8509 0.6858 27553TIP3 OH239232 1.207 4.705 2.355 -0.9929 0.1433 -0.1901 27553TIP3 H139233 1.297 4.674 2.358 -1.2096 -1.3884 -3.6847 27553TIP3 H239234 1.211 4.788 2.307 -1.2311 1.8080 2.4657 27554TIP3 OH239235 3.657 2.273 4.841 -0.0403 -0.4727 0.0588 27554TIP3 H139236 3.736 2.309 4.801 0.2864 1.7747 2.5019 27554TIP3 H239237 3.686 2.191 4.881 0.5350 -0.7257 -0.8537 27555TIP3 OH239238 6.351 8.284 3.541 0.0356 0.2055 0.3590 27555TIP3 H139239 6.322 8.261 3.453 -0.1180 0.2046 0.4091 27555TIP3 H239240 6.294 8.357 3.567 1.1004 1.2316 -0.1300 27556TIP3 OH239241 5.054 2.653 0.458 0.6071 0.6173 -0.1226 27556TIP3 H139242 5.146 2.641 0.437 0.6299 0.4376 0.0812 27556TIP3 H239243 5.008 2.588 0.405 0.6033 0.6463 -0.1554 27557TIP3 OH239244 11.315 11.090 9.590 -0.7900 0.0034 0.8677 27557TIP3 H139245 11.296 11.024 9.657 -2.7095 0.8713 1.2508 27557TIP3 H239246 11.301 11.044 9.507 2.0986 -1.2268 0.9331 27558TIP3 OH239247 6.045 2.776 1.473 0.1240 -0.0230 0.7772 27558TIP3 H139248 5.975 2.775 1.408 -0.3523 -0.2996 1.2839 27558TIP3 H239249 6.112 2.833 1.435 -0.5186 0.5204 0.4423 27559TIP3 OH239250 2.305 4.260 11.525 0.4308 0.3972 0.2220 27559TIP3 H139251 2.380 4.314 11.550 1.6714 -0.9810 -0.3742 27559TIP3 H239252 2.277 4.295 11.440 -0.0515 1.3484 0.7633 27560TIP3 OH239253 2.098 6.211 2.713 -0.4944 -0.5806 0.1857 27560TIP3 H139254 2.099 6.185 2.621 -0.3364 0.9030 -0.2704 27560TIP3 H239255 2.189 6.235 2.731 -1.0185 2.1453 -0.2580 27561TIP3 OH239256 8.425 0.940 11.079 0.0121 0.7225 -0.6288 27561TIP3 H139257 8.485 1.015 11.083 0.3350 0.4174 0.8868 27561TIP3 H239258 8.341 0.976 11.107 0.2969 0.4311 0.6788 27562TIP3 OH239259 0.402 3.866 3.849 0.1179 0.2939 0.1686 27562TIP3 H139260 0.428 3.830 3.765 -0.6056 0.0436 0.0418 27562TIP3 H239261 0.355 3.795 3.892 0.4700 0.4237 0.7791 27563TIP3 OH239262 9.261 11.460 2.869 0.0016 -0.2143 -0.3014 27563TIP3 H139263 9.283 11.458 2.776 -0.6890 -1.0872 -0.4564 27563TIP3 H239264 9.345 11.451 2.914 0.1836 -1.5133 -0.8632 27564TIP3 OH239265 3.888 10.927 2.359 -0.5293 0.4174 0.2655 27564TIP3 H139266 3.858 10.965 2.276 -0.3925 2.3449 1.0341 27564TIP3 H239267 3.958 10.867 2.335 -1.3418 -0.0066 -1.1068 27565TIP3 OH239268 6.942 3.218 3.998 0.2143 -0.4464 0.7691 27565TIP3 H139269 6.938 3.232 4.093 -1.4427 1.5075 0.4976 27565TIP3 H239270 6.886 3.142 3.983 -0.0615 -0.3647 1.3250 27566TIP3 OH239271 6.307 10.033 5.056 -0.4788 -0.0073 0.1926 27566TIP3 H139272 6.252 10.091 5.003 1.0535 1.0816 -0.2494 27566TIP3 H239273 6.395 10.044 5.021 0.6615 0.9109 3.0359 27567TIP3 OH239274 2.443 1.262 11.694 -0.3029 -0.3919 -0.1729 27567TIP3 H139275 2.534 1.269 11.723 -0.1888 0.5874 -0.7247 27567TIP3 H239276 2.393 1.252 11.775 0.1450 0.8221 0.2871 27568TIP3 OH239277 10.880 10.534 12.047 0.0045 -0.0617 0.1813 27568TIP3 H139278 10.812 10.467 12.034 -0.2757 0.0921 0.8450 27568TIP3 H239279 10.852 10.582 12.125 2.0127 -1.3840 1.8190 27569TIP3 OH239280 8.075 0.907 2.158 -0.6016 0.0123 0.4793 27569TIP3 H139281 8.099 0.984 2.106 1.6010 -0.0508 1.3030 27569TIP3 H239282 7.988 0.928 2.193 -1.0838 1.0778 -1.2296 27570TIP3 OH239283 1.262 5.265 4.845 -0.2149 0.0438 -0.4819 27570TIP3 H139284 1.235 5.320 4.918 0.0061 -0.5173 0.0272 27570TIP3 H239285 1.187 5.207 4.829 -0.5122 0.5902 -1.1264 27571TIP3 OH239286 0.385 8.043 1.004 -0.3789 -0.0942 -1.0945 27571TIP3 H139287 0.313 8.020 0.946 -0.2305 -1.4519 -0.7728 27571TIP3 H239288 0.374 8.136 1.021 0.0426 0.5578 -3.9362 27572TIP3 OH239289 2.710 1.764 4.304 0.1609 0.2010 -0.2794 27572TIP3 H139290 2.720 1.852 4.267 -0.6703 -0.3872 -2.0024 27572TIP3 H239291 2.775 1.711 4.259 1.2850 0.0590 1.4008 27573TIP3 OH239292 3.991 3.919 9.707 0.6330 0.2337 -0.4138 27573TIP3 H139293 3.934 3.853 9.746 2.1390 -1.1398 -0.4074 27573TIP3 H239294 4.033 3.874 9.633 2.5203 0.8067 0.2464 27574TIP3 OH239295 3.967 5.983 0.235 -0.5663 0.5275 0.8934 27574TIP3 H139296 4.047 5.962 0.188 -0.1885 0.2331 1.6481 27574TIP3 H239297 3.924 6.049 0.181 -0.7220 -0.6193 -0.4397 27575TIP3 OH239298 5.032 8.927 2.601 0.2729 0.1411 0.4605 27575TIP3 H139299 4.980 9.008 2.606 0.6265 0.4118 -0.1598 27575TIP3 H239300 5.078 8.923 2.685 -1.1123 -0.3557 1.2210 27576TIP3 OH239301 6.894 9.595 2.826 0.3553 0.1305 -0.9253 27576TIP3 H139302 6.924 9.629 2.910 -0.8896 1.3172 -0.9195 27576TIP3 H239303 6.949 9.518 2.809 -1.2081 -1.9334 2.3586 27577TIP3 OH239304 8.593 6.101 2.980 0.7002 0.1542 0.2661 27577TIP3 H139305 8.655 6.117 2.909 -1.0785 -1.4357 -1.7874 27577TIP3 H239306 8.526 6.168 2.968 -0.8510 -1.5389 -1.1962 27578TIP3 OH239307 7.133 8.897 11.536 0.3018 0.6999 -0.1611 27578TIP3 H139308 7.215 8.871 11.495 0.5251 0.8200 0.2048 27578TIP3 H239309 7.086 8.943 11.466 0.7897 1.1336 -0.2180 27579TIP3 OH239310 1.388 6.592 0.147 -0.4330 -0.4057 0.2529 27579TIP3 H139311 1.309 6.563 0.102 -0.4454 -0.8741 0.5623 27579TIP3 H239312 1.405 6.523 0.211 2.0315 -1.9633 -1.9004 27580TIP3 OH239313 3.955 2.619 3.728 0.4304 -0.0667 0.5905 27580TIP3 H139314 3.867 2.629 3.765 0.6823 -0.0608 1.1960 27580TIP3 H239315 4.002 2.565 3.791 0.7508 -0.4011 0.0783 27581TIP3 OH239316 5.731 4.652 3.751 0.2061 -0.2377 -0.1038 27581TIP3 H139317 5.679 4.629 3.828 0.0526 1.8810 0.5115 27581TIP3 H239318 5.670 4.648 3.678 0.3229 -2.1563 -0.1345 27582TIP3 OH239319 4.282 1.452 12.868 0.2493 -0.3658 0.3321 27582TIP3 H139320 4.291 1.486 12.779 -1.3595 -1.5491 -0.3330 27582TIP3 H239321 4.203 1.494 12.902 -0.0800 -1.1700 0.5839 27583TIP3 OH239322 6.287 9.801 3.606 -0.0896 0.4537 -0.6723 27583TIP3 H139323 6.318 9.888 3.630 1.5937 -0.0375 -0.9785 27583TIP3 H239324 6.343 9.741 3.656 -0.4246 -0.4723 -1.3876 27584TIP3 OH239325 8.103 2.281 2.954 -0.3860 0.7057 0.0347 27584TIP3 H139326 8.062 2.347 2.898 -0.0570 1.6778 0.9005 27584TIP3 H239327 8.195 2.307 2.958 -0.1155 -0.1885 -0.1226 27585TIP3 OH239328 5.139 1.931 4.363 0.3293 0.0489 -0.4152 27585TIP3 H139329 5.058 1.937 4.312 -0.4198 -1.7433 0.4999 27585TIP3 H239330 5.111 1.917 4.453 1.6470 -0.7561 -0.0978 27586TIP3 OH239331 5.959 8.943 11.471 -0.2442 0.5896 -0.4750 27586TIP3 H139332 5.977 8.959 11.379 0.4230 -0.5196 -0.5412 27586TIP3 H239333 5.975 9.028 11.513 -1.3819 1.3353 -1.4696 27587TIP3 OH239334 3.612 0.867 9.515 -0.7200 -0.5187 0.0940 27587TIP3 H139335 3.604 0.775 9.541 -1.4343 -0.0555 1.6431 27587TIP3 H239336 3.648 0.864 9.426 -2.2904 -2.3434 -0.5439 27588TIP3 OH239337 11.512 7.098 1.035 -0.8797 0.2709 -0.1286 27588TIP3 H139338 11.452 7.034 0.996 -0.6933 0.0870 -0.1134 27588TIP3 H239339 11.527 7.162 0.966 1.7983 -1.5913 -1.4610 27589TIP3 OH239340 7.723 8.386 1.189 -0.5684 0.1491 0.0547 27589TIP3 H139341 7.766 8.372 1.273 -1.8821 0.5524 0.8210 27589TIP3 H239342 7.778 8.340 1.126 0.1418 -0.6378 1.2101 27590TIP3 OH239343 4.436 5.757 0.913 -0.4568 -0.4535 0.5902 27590TIP3 H139344 4.432 5.738 0.819 -0.0630 1.4277 0.1578 27590TIP3 H239345 4.527 5.740 0.937 -0.8750 -2.3993 1.0246 27591TIP3 OH239346 10.449 3.290 10.945 0.4579 0.5390 -0.5457 27591TIP3 H139347 10.542 3.298 10.927 0.8417 -0.8354 0.6829 27591TIP3 H239348 10.407 3.338 10.873 2.0825 1.2175 -1.0958 27592TIP3 OH239349 8.255 2.637 2.489 0.1904 0.5900 -0.3151 27592TIP3 H139350 8.265 2.542 2.485 -0.5951 0.4495 0.7705 27592TIP3 H239351 8.196 2.657 2.416 -0.0706 0.1728 -0.2251 27593TIP3 OH239352 6.493 4.008 3.921 -0.0100 0.0845 0.1973 27593TIP3 H139353 6.405 4.039 3.898 -0.2263 -1.1832 -0.8116 27593TIP3 H239354 6.531 4.080 3.972 -2.1971 0.0541 2.0854 27594TIP3 OH239355 3.223 7.803 5.405 0.1716 0.0140 -0.3052 27594TIP3 H139356 3.210 7.711 5.384 -0.5939 0.5288 -2.3192 27594TIP3 H239357 3.135 7.842 5.399 -0.2170 0.3266 4.0005 27595TIP3 OH239358 3.328 3.704 0.845 -0.3955 -0.1854 -0.0663 27595TIP3 H139359 3.409 3.690 0.895 0.1313 -0.8397 -1.0745 27595TIP3 H239360 3.267 3.638 0.879 -0.1430 -0.4159 -0.0582 27596TIP3 OH239361 3.714 5.967 2.205 0.3312 0.4347 -0.4830 27596TIP3 H139362 3.648 5.989 2.138 -1.1634 -0.4939 0.6185 27596TIP3 H239363 3.733 6.050 2.247 -1.6322 0.4765 0.4476 27597TIP3 OH239364 9.380 6.349 13.064 0.4450 0.0432 -0.5286 27597TIP3 H139365 9.471 6.321 13.060 -0.1605 -2.1806 -0.1734 27597TIP3 H239366 9.354 6.336 13.155 -0.0059 1.5548 -0.4038 27598TIP3 OH239367 3.780 11.564 4.430 0.2329 -0.0367 -0.5624 27598TIP3 H139368 3.688 11.540 4.425 0.2986 -0.6737 0.7776 27598TIP3 H239369 3.828 11.482 4.420 0.5580 -0.0738 1.0182 27599TIP3 OH239370 2.981 10.692 13.590 -0.0174 -0.2462 -0.1378 27599TIP3 H139371 2.913 10.694 13.657 0.5360 -1.3376 0.4813 27599TIP3 H239372 2.934 10.667 13.510 -0.1804 -2.4081 0.5580 27600TIP3 OH239373 1.775 11.593 1.759 0.0726 -0.2703 -0.0558 27600TIP3 H139374 1.848 11.649 1.734 0.3560 -0.7567 -0.3422 27600TIP3 H239375 1.743 11.556 1.676 0.1617 -0.8512 0.1589 27601TIP3 OH239376 2.791 0.258 13.587 -0.3398 -0.0766 -0.1402 27601TIP3 H139377 2.740 0.334 13.557 -1.1640 0.0812 1.5238 27601TIP3 H239378 2.808 0.208 13.508 -1.0299 1.1144 -1.0804 27602TIP3 OH239379 1.971 2.389 12.774 0.0124 -0.0273 -0.4996 27602TIP3 H139380 1.981 2.354 12.685 1.4435 0.1990 -0.4515 27602TIP3 H239381 2.060 2.410 12.802 -0.4640 0.3635 0.8148 27603TIP3 OH239382 7.742 3.256 3.986 -0.5104 0.5470 -0.1149 27603TIP3 H139383 7.691 3.319 3.935 -2.8316 -0.2122 1.1459 27603TIP3 H239384 7.678 3.193 4.019 1.4238 -1.2193 0.5423 27604TIP3 OH239385 5.214 4.792 0.924 0.0631 -0.0332 0.5900 27604TIP3 H139386 5.138 4.850 0.914 -1.0674 -1.4059 0.8273 27604TIP3 H239387 5.225 4.782 1.019 1.0013 0.7027 0.5737 27605TIP3 OH239388 7.323 8.830 10.063 0.1484 0.0978 -0.0127 27605TIP3 H139389 7.303 8.849 10.155 0.4813 1.9547 -0.2726 27605TIP3 H239390 7.394 8.766 10.067 0.7979 0.8334 1.0778 27606TIP3 OH239391 7.357 3.144 10.217 -0.1534 -0.2020 -0.2582 27606TIP3 H139392 7.312 3.223 10.245 -0.2506 -0.7481 1.1767 27606TIP3 H239393 7.405 3.171 10.139 0.6830 1.5615 0.8100 27607TIP3 OH239394 2.761 0.595 1.003 0.3676 -0.3021 0.7910 27607TIP3 H139395 2.674 0.568 1.033 0.1644 2.4770 3.2419 27607TIP3 H239396 2.746 0.681 0.962 1.7117 -0.7682 -0.7797 27608TIP3 OH239397 4.931 6.803 4.159 0.2368 0.1521 -0.3776 27608TIP3 H139398 5.017 6.805 4.117 0.2130 0.0068 -0.4342 27608TIP3 H239399 4.950 6.800 4.253 0.2900 0.5341 -0.3759 27609TIP3 OH239400 11.219 8.061 10.081 0.0844 -0.1643 0.2883 27609TIP3 H139401 11.264 8.028 10.003 2.8899 1.1990 1.1842 27609TIP3 H239402 11.126 8.060 10.058 0.8376 1.2955 -3.5591 27610TIP3 OH239403 6.174 3.442 11.686 -0.3301 -0.2050 0.1897 27610TIP3 H139404 6.202 3.390 11.611 1.7975 -0.1564 0.8751 27610TIP3 H239405 6.248 3.439 11.747 -1.2689 1.2462 1.5060 27611TIP3 OH239406 3.176 7.796 5.009 -0.0957 0.1157 -0.0266 27611TIP3 H139407 3.117 7.846 4.952 0.0124 0.1812 -0.0814 27611TIP3 H239408 3.263 7.830 4.987 0.1268 -1.0590 -1.0624 27612TIP3 OH239409 1.423 2.576 12.437 -0.2521 0.4024 -0.3403 27612TIP3 H139410 1.427 2.568 12.532 -0.7232 0.2454 -0.3280 27612TIP3 H239411 1.388 2.492 12.407 0.5852 0.1823 -0.7146 27613TIP3 OH239412 8.475 6.164 1.720 0.2437 -0.3091 0.6668 27613TIP3 H139413 8.420 6.144 1.644 1.7112 -0.5789 -0.3745 27613TIP3 H239414 8.558 6.195 1.682 0.3239 1.5118 2.1848 27614TIP3 OH239415 6.587 2.196 3.807 0.1189 -0.2221 0.2611 27614TIP3 H139416 6.567 2.158 3.893 -0.7699 -1.5373 -0.4912 27614TIP3 H239417 6.574 2.124 3.745 -1.4979 1.2460 -1.2261 27615TIP3 OH239418 7.467 6.306 0.878 -0.5155 0.1249 -0.1830 27615TIP3 H139419 7.435 6.242 0.814 -2.2079 1.0514 -0.3181 27615TIP3 H239420 7.402 6.304 0.948 0.6305 0.0720 0.9225 27616TIP3 OH239421 6.057 3.583 1.218 0.0988 0.0383 -0.0740 27616TIP3 H139422 5.977 3.554 1.175 -0.4436 1.1902 0.1160 27616TIP3 H239423 6.036 3.579 1.312 -0.1840 1.4795 -0.0486 27617TIP3 OH239424 8.701 6.124 9.918 0.2844 -0.3108 0.2632 27617TIP3 H139425 8.641 6.198 9.906 -0.0837 -0.6534 -0.0346 27617TIP3 H239426 8.697 6.077 9.835 0.8662 -0.4125 0.2939 27618TIP3 OH239427 10.947 3.302 4.218 0.0420 0.3523 0.1161 27618TIP3 H139428 10.873 3.254 4.181 0.5354 0.7435 -1.4612 27618TIP3 H239429 10.982 3.244 4.285 -1.6243 0.1267 0.8557 27619TIP3 OH239430 4.931 0.549 1.399 -0.0579 0.0008 0.1940 27619TIP3 H139431 4.934 0.598 1.482 -0.2013 -0.0366 0.2214 27619TIP3 H239432 4.978 0.604 1.337 -2.0304 1.1860 -0.3070 27620TIP3 OH239433 8.462 3.416 2.835 -0.0275 -0.6362 -0.5897 27620TIP3 H139434 8.398 3.357 2.794 -1.0224 1.5213 -2.3225 27620TIP3 H239435 8.509 3.455 2.762 0.0945 1.2427 0.4393 27621TIP3 OH239436 2.546 4.667 10.684 0.3348 0.0790 0.5913 27621TIP3 H139437 2.593 4.713 10.614 0.2474 -0.4195 0.2016 27621TIP3 H239438 2.535 4.733 10.752 0.6150 0.5110 0.2262 27622TIP3 OH239439 10.661 4.982 2.627 0.3111 -0.2936 0.2950 27622TIP3 H139440 10.617 4.972 2.712 -0.5268 -1.9159 -0.2930 27622TIP3 H239441 10.657 4.895 2.588 2.1973 0.0141 -0.7023 27623TIP3 OH239442 11.002 1.777 1.630 0.1227 -0.1079 0.0717 27623TIP3 H139443 11.057 1.733 1.565 0.3646 0.2349 0.0444 27623TIP3 H239444 11.001 1.868 1.602 -0.6420 -0.1482 -0.0530 27624TIP3 OH239445 8.880 4.621 12.175 0.0377 -0.2090 -0.3162 27624TIP3 H139446 8.940 4.604 12.102 0.9754 1.7176 -0.0529 27624TIP3 H239447 8.920 4.576 12.250 0.8872 0.6135 -0.2630 27625TIP3 OH239448 5.103 8.395 12.772 0.5291 0.6238 0.1441 27625TIP3 H139449 5.035 8.381 12.838 -0.4080 2.2402 -0.4180 27625TIP3 H239450 5.184 8.371 12.815 -0.3335 -0.9319 0.9872 27626TIP3 OH239451 6.686 8.260 8.889 -0.2199 -0.0531 0.2031 27626TIP3 H139452 6.720 8.264 8.978 -0.2037 0.4549 0.1727 27626TIP3 H239453 6.630 8.337 8.880 -1.7712 -1.0983 0.4054 27627TIP3 OH239454 9.691 7.503 2.136 0.8791 0.1618 0.2571 27627TIP3 H139455 9.776 7.547 2.142 1.4811 -0.9944 0.5379 27627TIP3 H239456 9.679 7.463 2.222 0.2216 0.0005 0.0942 27628TIP3 OH239457 4.543 7.774 12.325 -0.2189 0.4651 -0.4674 27628TIP3 H139458 4.552 7.686 12.289 1.0881 1.4673 -2.8271 27628TIP3 H239459 4.469 7.768 12.385 0.1781 -2.3486 -0.1037 27629TIP3 OH239460 5.282 9.208 0.073 0.0370 -0.2129 -0.3219 27629TIP3 H139461 5.200 9.210 0.024 0.3023 2.0249 -0.7394 27629TIP3 H239462 5.279 9.125 0.121 -2.8638 0.2039 0.3500 27630TIP3 OH239463 1.854 5.886 12.458 -0.3023 0.0693 -0.1272 27630TIP3 H139464 1.866 5.859 12.549 -1.9789 -1.5151 -0.3085 27630TIP3 H239465 1.919 5.955 12.444 0.8962 -0.5872 1.8511 27631TIP3 OH239466 8.172 4.855 12.566 -0.2825 -0.3336 0.1190 27631TIP3 H139467 8.132 4.913 12.501 -1.6730 0.3519 1.5248 27631TIP3 H239468 8.255 4.828 12.526 -2.4499 -2.6638 -3.4458 27632TIP3 OH239469 7.815 11.423 3.477 -0.0971 -0.2568 0.0834 27632TIP3 H139470 7.790 11.333 3.498 1.1515 -0.4320 0.9080 27632TIP3 H239471 7.766 11.444 3.397 -2.4060 -0.7587 1.2668 27633TIP3 OH239472 3.780 0.818 4.355 -0.9877 0.1437 -0.4288 27633TIP3 H139473 3.685 0.828 4.343 -1.2755 -0.7666 0.8419 27633TIP3 H239474 3.790 0.730 4.391 0.3200 0.3547 -0.2491 27634TIP3 OH239475 1.205 4.507 0.325 -0.1761 0.2367 -0.1923 27634TIP3 H139476 1.295 4.521 0.297 1.2280 -3.7742 1.5936 27634TIP3 H239477 1.195 4.563 0.402 0.9459 0.3704 -0.1321 27635TIP3 OH239478 6.218 9.414 2.341 0.1440 0.1346 0.2173 27635TIP3 H139479 6.260 9.367 2.269 -0.2612 0.0221 0.0543 27635TIP3 H239480 6.181 9.493 2.301 1.4669 0.9970 0.6138 27636TIP3 OH239481 6.866 8.622 2.931 0.0263 -0.3136 0.1288 27636TIP3 H139482 6.888 8.541 2.885 0.2785 -0.4334 0.4508 27636TIP3 H239483 6.809 8.595 3.003 0.3109 -0.2400 0.3857 27637TIP3 OH239484 4.915 1.418 11.443 0.9314 -0.2012 -0.0634 27637TIP3 H139485 4.907 1.333 11.399 -0.3580 0.0938 -0.4366 27637TIP3 H239486 4.890 1.401 11.533 0.7498 -0.2270 -0.1192 27638TIP3 OH239487 10.668 8.018 2.726 -0.2564 0.3525 0.3663 27638TIP3 H139488 10.751 8.066 2.729 0.1309 -0.3068 0.6204 27638TIP3 H239489 10.608 8.076 2.679 0.0312 1.3064 1.1426 27639TIP3 OH239490 7.197 3.725 11.545 -0.3301 0.5848 0.1147 27639TIP3 H139491 7.169 3.776 11.469 1.1261 0.9150 -0.2197 27639TIP3 H239492 7.128 3.658 11.556 0.4728 -0.8673 -2.8258 27640TIP3 OH239493 10.550 8.410 2.478 0.3920 0.2061 0.3995 27640TIP3 H139494 10.585 8.449 2.398 -1.1646 2.4862 0.7214 27640TIP3 H239495 10.459 8.439 2.481 0.5938 0.8452 3.3550 27641TIP3 OH239496 6.113 4.455 9.319 -0.1254 -0.0975 -0.0942 27641TIP3 H139497 6.205 4.462 9.293 0.0263 -2.6640 -0.5003 27641TIP3 H239498 6.077 4.388 9.261 -2.1911 0.6152 0.2861 27642TIP3 OH239499 3.842 8.360 3.639 0.2712 -0.0485 0.7325 27642TIP3 H139500 3.889 8.410 3.572 -1.4172 2.6794 1.3929 27642TIP3 H239501 3.879 8.390 3.722 1.0232 -1.9601 1.1428 27643TIP3 OH239502 4.970 7.491 11.416 0.6289 0.0638 0.3477 27643TIP3 H139503 4.994 7.543 11.493 3.4968 0.5218 -0.7466 27643TIP3 H239504 5.053 7.458 11.382 -0.8364 -2.9388 -0.6607 27644TIP3 OH239505 5.748 5.647 2.676 -0.0961 1.0058 -0.9196 27644TIP3 H139506 5.690 5.583 2.717 1.5261 -0.3237 -0.5594 27644TIP3 H239507 5.757 5.717 2.741 -0.1564 0.5159 -0.3763 27645TIP3 OH239508 10.455 4.409 2.218 0.4111 -0.3074 -0.3429 27645TIP3 H139509 10.403 4.435 2.142 -3.0265 -0.1239 1.8922 27645TIP3 H239510 10.411 4.331 2.251 1.6035 -0.1865 1.6773 27646TIP3 OH239511 6.396 7.511 2.432 0.3614 -0.0569 0.1254 27646TIP3 H139512 6.332 7.564 2.384 -0.9938 -0.4434 1.4151 27646TIP3 H239513 6.457 7.479 2.365 0.1574 1.6348 -0.9281 27647TIP3 OH239514 9.496 5.790 13.217 -0.1717 0.3500 -0.4076 27647TIP3 H139515 9.573 5.743 13.184 0.1764 1.9224 -1.9604 27647TIP3 H239516 9.440 5.721 13.251 2.5208 -0.7732 2.2519 27648TIP3 OH239517 3.845 6.233 2.660 0.5165 0.0452 -0.1072 27648TIP3 H139518 3.849 6.151 2.708 1.1373 -0.2166 -0.6035 27648TIP3 H239519 3.914 6.287 2.699 0.8036 -0.0497 -0.4822 27649TIP3 OH239520 0.901 1.487 2.415 -0.6724 -0.0279 -0.0786 27649TIP3 H139521 0.867 1.576 2.406 0.4855 0.3831 -0.5937 27649TIP3 H239522 0.958 1.475 2.338 1.7065 -0.0301 1.5543 27650TIP3 OH239523 4.105 1.871 3.656 0.3469 -0.2205 0.0624 27650TIP3 H139524 4.095 1.911 3.570 -0.5322 -0.9079 -0.1811 27650TIP3 H239525 4.085 1.778 3.642 0.9141 -0.4784 0.8709 27651TIP3 OH239526 2.406 3.630 3.261 0.2840 -0.0794 -0.1268 27651TIP3 H139527 2.435 3.551 3.307 -1.4108 -0.8967 -0.3959 27651TIP3 H239528 2.455 3.628 3.178 1.7164 0.2342 0.6836 27652TIP3 OH239529 9.763 6.140 2.604 0.2862 -0.4489 -0.2517 27652TIP3 H139530 9.858 6.152 2.602 0.2898 -0.1416 0.9425 27652TIP3 H239531 9.748 6.072 2.670 -0.2171 -1.9561 -1.8613 27653TIP3 OH239532 3.677 9.431 2.754 -0.2841 0.1730 0.0598 27653TIP3 H139533 3.708 9.411 2.665 -2.6822 -0.4508 -0.7241 27653TIP3 H239534 3.753 9.471 2.797 1.5759 -1.2916 -1.6219 27654TIP3 OH239535 0.026 11.193 9.674 -0.3352 -0.0674 0.0728 27654TIP3 H139536 0.057 11.218 9.761 -0.6749 0.9091 -0.0721 27654TIP3 H239537 -0.062 11.158 9.688 0.2890 -1.6122 0.3246 27655TIP3 OH239538 2.367 1.403 1.437 0.3983 -0.3073 0.0655 27655TIP3 H139539 2.354 1.411 1.531 -0.2534 -0.3281 -0.0232 27655TIP3 H239540 2.303 1.338 1.409 -2.3732 2.6848 -1.0520 27656TIP3 OH239541 3.426 7.424 11.229 0.1625 -0.5058 0.8653 27656TIP3 H139542 3.476 7.356 11.275 0.6850 -1.3739 -0.8754 27656TIP3 H239543 3.490 7.494 11.214 -0.2973 0.2991 2.3817 27657TIP3 OH239544 3.020 0.552 13.552 0.0789 0.5898 0.5564 27657TIP3 H139545 2.939 0.550 13.502 0.5702 0.0461 -0.2445 27657TIP3 H239546 3.050 0.461 13.555 0.7707 0.8102 0.6446 27658TIP3 OH239547 6.064 9.085 2.029 0.4616 0.1374 -0.4857 27658TIP3 H139548 6.003 9.028 1.984 1.2362 -0.6924 -0.4999 27658TIP3 H239549 6.083 9.040 2.111 -0.3696 1.2785 0.3694 27659TIP3 OH239550 4.781 2.154 4.481 -0.0538 -0.1738 -0.5679 27659TIP3 H139551 4.877 2.162 4.488 0.1164 -0.9782 -1.7716 27659TIP3 H239552 4.750 2.174 4.569 1.1151 1.4840 -0.4741 27660TIP3 OH239553 0.947 0.438 13.120 -0.5322 -0.0877 0.5866 27660TIP3 H139554 0.923 0.408 13.032 -1.3653 -0.1667 0.8338 27660TIP3 H239555 1.000 0.517 13.105 -1.8902 0.7517 0.0403 27661TIP3 OH239556 7.265 0.697 1.009 -0.9545 0.1809 0.3944 27661TIP3 H139557 7.341 0.666 0.959 -0.7345 -1.4826 1.6577 27661TIP3 H239558 7.283 0.789 1.025 1.0687 -0.2509 1.0035 27662TIP3 OH239559 7.630 0.249 2.476 0.3022 0.0586 -0.3100 27662TIP3 H139560 7.598 0.241 2.565 2.8784 2.6505 1.0238 27662TIP3 H239561 7.672 0.165 2.457 0.4249 -0.2442 1.2262 27663TIP3 OH239562 6.571 4.320 2.048 -0.3430 -0.1281 -0.1432 27663TIP3 H139563 6.495 4.264 2.033 -0.0211 -0.4558 -0.5504 27663TIP3 H239564 6.554 4.398 1.994 1.4624 -1.8767 -3.5116 27664TIP3 OH239565 7.509 3.285 4.363 -0.3430 -0.6121 -0.1290 27664TIP3 H139566 7.543 3.360 4.410 0.5016 -0.9470 -0.2000 27664TIP3 H239567 7.585 3.247 4.319 -0.9428 -0.8748 -0.9679 27665TIP3 OH239568 5.717 9.633 4.131 0.2886 -0.2614 -0.3620 27665TIP3 H139569 5.670 9.602 4.208 -0.1063 -0.8229 -0.8157 27665TIP3 H239570 5.674 9.588 4.057 0.3097 0.6652 -0.9555 27666TIP3 OH239571 9.299 2.628 2.943 -0.1789 0.2074 -0.2615 27666TIP3 H139572 9.234 2.613 3.012 0.7610 1.4456 0.9488 27666TIP3 H239573 9.379 2.586 2.975 -0.2692 -1.1589 -1.6635 27667TIP3 OH239574 5.073 8.506 2.036 -0.4092 -0.1466 -0.6269 27667TIP3 H139575 5.006 8.569 2.060 0.1114 0.3636 -0.5025 27667TIP3 H239576 5.042 8.423 2.073 -0.7057 0.1882 -0.1094 27668TIP3 OH239577 2.345 4.891 2.360 -0.2086 -0.8138 -0.1244 27668TIP3 H139578 2.326 4.878 2.268 0.0902 -0.0506 -0.3007 27668TIP3 H239579 2.301 4.973 2.383 1.4389 0.1241 -0.1373 27669TIP3 OH239580 6.583 5.855 11.029 0.5303 -0.3470 0.6291 27669TIP3 H139581 6.493 5.882 11.009 0.8636 -0.0747 -0.6063 27669TIP3 H239582 6.589 5.862 11.124 0.3293 3.2813 0.5187 27670TIP3 OH239583 11.496 4.318 11.540 -0.0894 0.3073 0.5657 27670TIP3 H139584 11.413 4.360 11.559 -0.5039 0.0855 -0.6486 27670TIP3 H239585 11.561 4.387 11.549 -0.4996 0.6600 0.8099 27671TIP3 OH239586 8.290 7.031 3.106 -0.0068 -0.3065 -0.2251 27671TIP3 H139587 8.362 7.089 3.130 -0.0341 -0.8758 1.4296 27671TIP3 H239588 8.222 7.050 3.171 -1.1812 -0.1003 -1.4804 27672TIP3 OH239589 0.740 7.191 13.190 0.3284 0.3180 -0.3853 27672TIP3 H139590 0.656 7.170 13.149 0.3702 -0.2461 -0.1996 27672TIP3 H239591 0.803 7.137 13.144 0.5481 0.5364 -0.3401 27673TIP3 OH239592 7.439 0.230 4.538 -0.0556 -0.6805 -0.1077 27673TIP3 H139593 7.464 0.175 4.612 -0.5017 -0.6601 0.0588 27673TIP3 H239594 7.481 0.314 4.556 -2.5720 0.3195 1.7025 27674TIP3 OH239595 6.152 10.478 0.020 0.6430 -0.6257 -0.1156 27674TIP3 H139596 6.238 10.449 -0.010 1.1663 -0.4767 1.1672 27674TIP3 H239597 6.094 10.403 0.004 1.1682 -1.0020 -0.2755 27675TIP3 OH239598 10.856 5.419 10.146 -0.4410 0.0724 0.4115 27675TIP3 H139599 10.945 5.384 10.151 -1.5629 -3.0447 0.6502 27675TIP3 H239600 10.868 5.511 10.123 2.7923 -0.4007 -0.2969 27676TIP3 OH239601 6.006 4.121 2.833 -0.5278 -0.6292 -0.1833 27676TIP3 H139602 6.067 4.072 2.779 -0.1308 -1.3746 0.8961 27676TIP3 H239603 6.023 4.090 2.922 -1.1721 0.5388 0.3706 27677TIP3 OH239604 3.241 10.306 12.562 0.1113 0.6381 -0.1333 27677TIP3 H139605 3.222 10.256 12.483 1.4847 0.2612 -0.2478 27677TIP3 H239606 3.156 10.340 12.590 -0.5607 -0.1866 -1.1149 27678TIP3 OH239607 3.506 5.859 10.615 -0.0829 0.3475 0.1345 27678TIP3 H139608 3.552 5.776 10.602 -0.0472 0.6986 -2.5450 27678TIP3 H239609 3.564 5.910 10.671 0.7496 -0.7608 0.3183 27679TIP3 OH239610 0.252 1.801 12.912 -0.1886 0.0991 0.2132 27679TIP3 H139611 0.287 1.868 12.853 0.7120 -0.6697 -0.1497 27679TIP3 H239612 0.177 1.765 12.864 0.0604 0.0212 -0.1267 27680TIP3 OH239613 8.983 5.923 2.309 0.5492 0.1971 0.3023 27680TIP3 H139614 9.027 5.839 2.295 -1.6984 -1.0511 0.2958 27680TIP3 H239615 8.980 5.964 2.222 -0.2478 -0.7159 -0.1072 27681TIP3 OH239616 1.984 3.919 0.870 -0.2917 0.5618 0.2664 27681TIP3 H139617 2.050 3.864 0.913 1.2813 2.4730 0.4690 27681TIP3 H239618 1.949 3.974 0.940 -0.0490 1.4697 -0.2985 27682TIP3 OH239619 6.578 9.661 13.498 0.0564 -0.3539 0.2327 27682TIP3 H139620 6.543 9.608 13.570 0.2692 -1.8008 -0.7028 27682TIP3 H239621 6.668 9.681 13.525 0.0980 -0.7877 0.4246 27683TIP3 OH239622 2.662 10.242 4.560 -0.2138 0.2894 0.7434 27683TIP3 H139623 2.596 10.309 4.542 -0.1607 0.6701 1.8505 27683TIP3 H239624 2.664 10.237 4.656 1.1167 0.0302 0.7143 27684TIP3 OH239625 8.800 5.852 3.012 0.8075 -0.1197 -0.3138 27684TIP3 H139626 8.860 5.897 2.952 0.2533 1.1534 0.0731 27684TIP3 H239627 8.843 5.768 3.029 1.9547 0.3267 -0.8974 27685TIP3 OH239628 4.936 9.592 3.563 -0.5802 0.1896 0.1443 27685TIP3 H139629 4.923 9.687 3.560 0.3853 0.3363 0.1574 27685TIP3 H239630 4.940 9.571 3.656 0.2266 0.3017 0.1441 27686TIP3 OH239631 3.656 0.714 2.722 -0.1098 -0.1198 0.4328 27686TIP3 H139632 3.698 0.628 2.723 0.7872 0.3102 0.8442 27686TIP3 H239633 3.643 0.735 2.814 2.8347 1.6555 0.5688 27687TIP3 OH239634 2.116 4.660 11.048 0.7490 -0.3637 0.1249 27687TIP3 H139635 2.140 4.579 11.003 -0.2659 -0.3349 -0.4928 27687TIP3 H239636 2.151 4.729 10.992 -0.9472 -0.3116 -0.9487 27688TIP3 OH239637 7.753 6.481 4.744 -0.2772 0.4018 0.4345 27688TIP3 H139638 7.831 6.428 4.731 -1.0967 -1.6335 2.9654 27688TIP3 H239639 7.684 6.434 4.697 -0.7692 -0.2167 1.7115 27689TIP3 OH239640 3.390 10.673 4.505 0.0884 0.2318 -0.0247 27689TIP3 H139641 3.376 10.579 4.502 0.5256 0.1021 1.5653 27689TIP3 H239642 3.350 10.701 4.588 -0.0844 1.4573 -0.4940 27690TIP3 OH239643 6.508 6.723 4.434 0.4177 -0.1385 0.5121 27690TIP3 H139644 6.491 6.646 4.488 -3.2341 0.8462 1.0412 27690TIP3 H239645 6.491 6.695 4.345 -0.5913 -0.0427 0.6704 27691TIP3 OH239646 3.558 9.859 10.892 0.3252 -0.1415 0.3340 27691TIP3 H139647 3.529 9.778 10.851 -2.6119 0.8798 0.1756 27691TIP3 H239648 3.496 9.873 10.963 -0.8117 3.1588 -1.1287 27692TIP3 OH239649 8.558 7.654 0.123 -0.0144 -0.1484 0.0343 27692TIP3 H139650 8.546 7.699 0.207 -0.2391 1.3091 -0.7594 27692TIP3 H239651 8.625 7.705 0.078 -1.3131 0.2584 -1.4882 27693TIP3 OH239652 11.073 2.574 3.576 -0.2526 -0.2258 0.0978 27693TIP3 H139653 11.099 2.502 3.517 1.8778 0.6380 -0.1183 27693TIP3 H239654 11.067 2.533 3.662 -1.6055 -1.1507 -0.4130 27694TIP3 OH239655 0.084 7.857 3.545 0.5708 -0.0619 0.3440 27694TIP3 H139656 0.018 7.813 3.493 0.8169 -0.0102 -0.0147 27694TIP3 H239657 0.038 7.930 3.586 0.6246 0.5863 -0.7117 27695TIP3 OH239658 9.562 4.371 2.972 -0.2004 0.1244 -0.6236 27695TIP3 H139659 9.608 4.306 3.025 0.3192 1.6062 0.8397 27695TIP3 H239660 9.589 4.455 3.009 -2.0513 1.1301 -1.4238 27696TIP3 OH239661 8.370 6.342 8.512 0.0149 0.2491 0.2440 27696TIP3 H139662 8.341 6.375 8.427 -0.5124 2.8311 1.3130 27696TIP3 H239663 8.348 6.249 8.511 -0.6096 0.3705 -2.1649 27697TIP3 OH239664 4.414 4.073 4.113 -0.5297 -0.3718 0.2415 27697TIP3 H139665 4.393 3.981 4.127 -0.6222 -0.3635 0.1541 27697TIP3 H239666 4.390 4.090 4.022 2.3982 -1.0524 -0.7310 27698TIP3 OH239667 9.276 10.662 12.126 -0.9654 -0.2733 -0.2915 27698TIP3 H139668 9.203 10.694 12.179 -2.1564 -0.1201 -1.9199 27698TIP3 H239669 9.300 10.578 12.165 -1.4207 0.0931 0.8069 27699TIP3 OH239670 3.097 6.706 3.402 -0.1322 -0.0834 0.1399 27699TIP3 H139671 3.105 6.726 3.309 -0.2148 -0.9494 -0.0618 27699TIP3 H239672 3.006 6.725 3.424 0.2632 1.6083 0.4233 27700TIP3 OH239673 8.847 11.390 3.623 0.4733 0.3765 -0.2598 27700TIP3 H139674 8.800 11.308 3.609 -0.9316 0.9749 0.6905 27700TIP3 H239675 8.908 11.397 3.550 1.7953 -2.2941 0.4529 27701TIP3 OH239676 8.978 1.312 4.822 0.4607 -0.8337 0.4114 27701TIP3 H139677 8.947 1.240 4.878 1.1552 -0.6392 1.0567 27701TIP3 H239678 8.944 1.290 4.735 -0.5479 -1.1933 0.8801 27702TIP3 OH239679 8.445 11.164 13.388 -0.1037 0.0318 -0.2837 27702TIP3 H139680 8.382 11.228 13.423 -2.0687 -2.5769 1.3150 27702TIP3 H239681 8.492 11.212 13.320 -0.5914 3.5038 1.5771 27703TIP3 OH239682 2.366 2.842 1.066 -0.5077 0.5647 1.1174 27703TIP3 H139683 2.310 2.764 1.071 -0.1726 0.3790 2.6152 27703TIP3 H239684 2.446 2.816 1.111 0.4027 1.1608 -0.0952 27704TIP3 OH239685 8.479 9.797 2.733 -0.1014 -0.0532 -0.0496 27704TIP3 H139686 8.546 9.767 2.672 -0.3614 1.1880 -0.9843 27704TIP3 H239687 8.527 9.819 2.812 0.3867 -0.5966 -0.1842 27705TIP3 OH239688 9.478 10.344 13.322 0.1742 0.0033 0.3197 27705TIP3 H139689 9.552 10.390 13.281 0.5893 -0.1171 0.9173 27705TIP3 H239690 9.429 10.413 13.366 1.5835 -0.2396 2.4240 27706TIP3 OH239691 10.237 2.024 0.521 0.7739 0.0415 -0.3560 27706TIP3 H139692 10.232 1.928 0.518 0.1156 0.0719 -0.3348 27706TIP3 H239693 10.248 2.050 0.430 -0.3746 0.0054 -0.5190 27707TIP3 OH239694 7.143 11.325 9.180 -0.7002 -0.1253 -0.2081 27707TIP3 H139695 7.200 11.268 9.232 -1.0389 0.3396 0.7078 27707TIP3 H239696 7.193 11.405 9.168 -0.3409 -0.4840 -1.2448 27708TIP3 OH239697 4.178 4.616 4.075 0.1195 0.1826 0.4575 27708TIP3 H139698 4.205 4.682 4.012 1.9880 -1.4477 -0.5744 27708TIP3 H239699 4.122 4.662 4.137 -0.4253 2.2184 -1.4395 27709TIP3 OH239700 7.851 8.323 10.672 0.0156 -0.0063 0.2668 27709TIP3 H139701 7.820 8.365 10.752 0.2930 0.7168 0.0047 27709TIP3 H239702 7.946 8.319 10.682 -0.0274 -0.9380 0.4510 27710TIP3 OH239703 7.112 6.362 3.036 0.2196 -0.7884 0.2462 27710TIP3 H139704 7.134 6.344 3.127 -0.6347 -0.2141 0.5708 27710TIP3 H239705 7.180 6.316 2.986 2.5496 1.3056 1.2069 27711TIP3 OH239706 9.690 7.279 4.794 0.6176 -0.1879 -0.1686 27711TIP3 H139707 9.715 7.350 4.852 0.7915 -0.4380 0.0675 27711TIP3 H239708 9.637 7.320 4.726 1.0618 0.2293 -0.2657 27712TIP3 OH239709 10.210 4.545 2.388 0.2952 -0.1038 -0.1264 27712TIP3 H139710 10.156 4.599 2.446 -0.9581 -0.7654 -0.6505 27712TIP3 H239711 10.296 4.544 2.430 0.6475 3.0215 -0.5638 27713TIP3 OH239712 1.232 9.210 3.397 -0.1785 -0.2344 0.3859 27713TIP3 H139713 1.159 9.188 3.339 1.0889 -1.4623 -0.8495 27713TIP3 H239714 1.222 9.303 3.415 -2.2512 -0.4609 0.5991 27714TIP3 OH239715 5.753 11.343 13.284 0.3396 0.0432 0.4333 27714TIP3 H139716 5.761 11.438 13.286 1.5466 -0.0407 0.4652 27714TIP3 H239717 5.750 11.316 13.376 0.6339 0.0187 0.4393 27715TIP3 OH239718 7.353 6.536 0.097 -0.4706 0.8756 -0.3019 27715TIP3 H139719 7.432 6.509 0.051 -0.0166 -0.5266 1.1947 27715TIP3 H239720 7.377 6.618 0.140 1.3633 -1.0150 2.6903 27716TIP3 OH239721 2.488 8.833 3.254 0.3919 -0.2880 -0.2302 27716TIP3 H139722 2.404 8.860 3.217 -0.5185 -3.9962 -1.2341 27716TIP3 H239723 2.553 8.863 3.191 -0.1018 2.1851 0.3108 27717TIP3 OH239724 2.452 2.152 4.824 -0.1661 -0.4212 0.1274 27717TIP3 H139725 2.462 2.204 4.904 2.9618 0.8068 -0.9132 27717TIP3 H239726 2.368 2.107 4.835 -0.7232 1.1105 3.2446 27718TIP3 OH239727 5.544 9.582 2.894 -0.1745 0.8804 -0.4618 27718TIP3 H139728 5.526 9.555 2.804 -0.9564 -1.2809 0.2935 27718TIP3 H239729 5.491 9.661 2.906 -1.9586 -0.1440 -1.1826 27719TIP3 OH239730 7.549 0.681 12.494 0.2991 -0.7586 -0.2047 27719TIP3 H139731 7.480 0.729 12.450 -1.0573 -1.4437 1.0832 27719TIP3 H239732 7.583 0.741 12.561 1.4163 -0.2034 -1.2349 27720TIP3 OH239733 6.443 5.878 3.802 -0.8088 0.3738 -0.5786 27720TIP3 H139734 6.359 5.832 3.810 -0.8753 0.5428 -0.2750 27720TIP3 H239735 6.485 5.866 3.887 -0.5440 0.3273 -0.7155 27721TIP3 OH239736 10.269 6.140 3.352 0.0121 0.4797 0.3290 27721TIP3 H139737 10.237 6.049 3.353 -0.2680 0.5786 1.2290 27721TIP3 H239738 10.236 6.178 3.434 0.9194 1.1189 0.4103 27722TIP3 OH239739 7.780 9.544 10.328 0.4628 0.0481 -0.6226 27722TIP3 H139740 7.821 9.508 10.407 -0.5813 2.4596 1.1544 27722TIP3 H239741 7.852 9.585 10.280 0.7192 1.5199 0.8913 27723TIP3 OH239742 3.596 8.340 4.402 -0.3523 -0.6552 -0.6627 27723TIP3 H139743 3.591 8.323 4.496 0.7609 -0.6723 -0.5904 27723TIP3 H239744 3.559 8.428 4.392 1.2165 0.1260 0.0691 27724TIP3 OH239745 2.517 4.827 12.104 0.0538 -0.0306 0.9626 27724TIP3 H139746 2.541 4.751 12.051 -0.9805 -0.2713 0.8249 27724TIP3 H239747 2.427 4.810 12.132 -0.6524 1.7021 -0.0993 27725TIP3 OH239748 4.635 1.018 4.801 -0.7628 -0.0742 0.8601 27725TIP3 H139749 4.714 1.071 4.809 -0.5546 -0.6195 3.1486 27725TIP3 H239750 4.600 1.039 4.715 1.5170 0.6657 0.0676 27726TIP3 OH239751 8.574 9.296 2.327 0.3857 -0.3559 0.1343 27726TIP3 H139752 8.585 9.230 2.259 -2.2987 -1.9524 1.0719 27726TIP3 H239753 8.599 9.253 2.408 1.2009 0.7060 0.4731 27727TIP3 OH239754 8.050 6.953 13.248 -0.4627 -0.1614 0.0975 27727TIP3 H139755 8.060 7.006 13.327 1.6877 -0.1999 -0.1107 27727TIP3 H239756 8.026 6.866 13.280 2.1627 -0.6728 0.9086 27728TIP3 OH239757 1.340 1.794 10.725 0.3227 0.0889 0.0853 27728TIP3 H139758 1.325 1.870 10.669 0.6947 0.8113 0.9322 27728TIP3 H239759 1.412 1.821 10.782 0.2840 -0.8109 0.5777 27729TIP3 OH239760 4.195 3.307 3.562 -0.0109 0.0761 -0.0909 27729TIP3 H139761 4.157 3.269 3.483 0.6857 -0.6918 -0.0667 27729TIP3 H239762 4.198 3.234 3.625 2.5888 -0.2377 -0.4810 27730TIP3 OH239763 11.047 0.300 11.143 -0.1112 -0.3464 0.3306 27730TIP3 H139764 10.978 0.241 11.111 0.2183 0.4824 -2.1924 27730TIP3 H239765 11.129 0.253 11.124 0.1220 -1.2769 3.2025 27731TIP3 OH239766 11.349 7.708 3.976 0.0982 -0.5049 -0.8180 27731TIP3 H139767 11.267 7.659 3.984 -1.7585 2.6193 2.4773 27731TIP3 H239768 11.325 7.786 3.927 0.7956 0.8944 0.9803 27732TIP3 OH239769 8.595 0.607 3.460 -0.6175 0.5219 0.0387 27732TIP3 H139770 8.552 0.692 3.473 -1.0973 -0.0366 2.7240 27732TIP3 H239771 8.527 0.550 3.427 -1.0118 0.5469 0.7854 27733TIP3 OH239772 1.686 1.736 1.772 -0.0230 0.4291 0.5536 27733TIP3 H139773 1.690 1.752 1.866 -1.9934 1.9148 0.4688 27733TIP3 H239774 1.727 1.814 1.733 2.2524 -0.9046 0.1445 27734TIP3 OH239775 7.319 3.141 2.067 -0.1270 0.2670 -0.0891 27734TIP3 H139776 7.281 3.167 2.150 -0.1396 -1.3419 0.4358 27734TIP3 H239777 7.266 3.067 2.037 0.0860 0.5938 -1.3620 27735TIP3 OH239778 5.518 0.371 3.761 0.3186 -0.1386 0.1883 27735TIP3 H139779 5.589 0.374 3.697 -0.3085 1.8020 -0.4846 27735TIP3 H239780 5.439 0.360 3.709 -0.0920 0.2162 0.7279 27736TIP3 OH239781 5.103 5.001 13.055 0.3937 0.0618 -0.0318 27736TIP3 H139782 5.095 4.913 13.092 -3.7230 0.4101 0.2751 27736TIP3 H239783 5.113 4.987 12.961 1.7962 -0.7015 0.2060 27737TIP3 OH239784 8.679 7.413 10.228 0.3109 -0.0669 -0.1931 27737TIP3 H139785 8.770 7.412 10.256 0.2298 1.6418 0.2001 27737TIP3 H239786 8.664 7.325 10.192 2.2666 -0.1830 -0.8254 27738TIP3 OH239787 10.320 1.634 1.418 -0.2513 -0.0839 0.5960 27738TIP3 H139788 10.265 1.568 1.377 -1.2568 -1.2504 3.5165 27738TIP3 H239789 10.409 1.599 1.410 -0.5670 -0.8929 0.4966 27739TIP3 OH239790 0.606 0.198 3.031 -0.4071 -0.0225 -0.2505 27739TIP3 H139791 0.535 0.263 3.031 -2.1792 -1.8442 0.3960 27739TIP3 H239792 0.633 0.193 2.940 -0.3908 1.4252 -0.3575 27740TIP3 OH239793 1.618 9.044 12.293 -0.0203 0.5521 0.2371 27740TIP3 H139794 1.699 9.065 12.339 0.0094 -0.0561 0.4697 27740TIP3 H239795 1.548 9.078 12.350 0.0384 0.3026 0.4589 27741TIP3 OH239796 8.240 10.147 0.150 0.0841 0.3417 0.1350 27741TIP3 H139797 8.283 10.189 0.225 0.7733 0.2243 -0.1876 27741TIP3 H239798 8.295 10.170 0.075 0.4553 -1.1006 -0.0579 27742TIP3 OH239799 1.046 5.666 1.839 -0.3205 -0.2137 -0.4674 27742TIP3 H139800 1.012 5.754 1.859 0.8824 0.4608 -1.2658 27742TIP3 H239801 1.140 5.673 1.854 -0.2768 -1.5265 -0.0606 27743TIP3 OH239802 2.986 4.758 12.328 -0.0538 0.0283 0.8773 27743TIP3 H139803 2.914 4.817 12.303 -1.0616 -1.7736 -0.7680 27743TIP3 H239804 2.943 4.686 12.374 0.6632 -1.0208 -0.0345 27744TIP3 OH239805 5.034 4.956 5.012 -0.4983 0.7047 0.1448 27744TIP3 H139806 5.079 5.036 5.037 0.0237 -0.3156 2.8375 27744TIP3 H239807 4.956 4.954 5.068 0.0263 -1.0919 0.9003 27745TIP3 OH239808 9.551 2.558 3.040 0.2243 -0.2994 -0.4651 27745TIP3 H139809 9.606 2.584 2.966 0.0637 0.1748 -0.4178 27745TIP3 H239810 9.603 2.579 3.118 1.0963 -2.3196 -0.4428 27746TIP3 OH239811 9.626 1.542 1.751 -0.2750 0.0827 -0.1675 27746TIP3 H139812 9.580 1.515 1.671 -0.3481 1.0462 -0.4663 27746TIP3 H239813 9.670 1.623 1.726 -2.7115 2.0940 1.5714 27747TIP3 OH239814 7.138 8.602 3.067 0.9316 0.3100 -0.5578 27747TIP3 H139815 7.115 8.655 2.991 -1.0925 -1.3607 -1.1918 27747TIP3 H239816 7.063 8.544 3.080 1.7166 -0.2839 2.0028 27748TIP3 OH239817 9.594 8.139 12.319 -0.1619 -0.6537 -0.4603 27748TIP3 H139818 9.685 8.163 12.336 0.4684 -1.8038 -1.9954 27748TIP3 H239819 9.544 8.182 12.389 1.3256 1.5675 -0.6787 27749TIP3 OH239820 6.158 10.238 4.949 -0.4789 0.3289 0.4441 27749TIP3 H139821 6.144 10.314 4.893 -1.1823 -1.0426 -1.3754 27749TIP3 H239822 6.073 10.192 4.949 0.7132 -2.0945 -1.1805 27750TIP3 OH239823 8.657 7.425 2.543 0.1363 -0.2271 -0.1018 27750TIP3 H139824 8.583 7.399 2.597 -0.7441 1.0938 -0.6363 27750TIP3 H239825 8.714 7.348 2.543 -0.3953 -0.6784 1.7155 27751TIP3 OH239826 8.694 6.820 2.910 0.0151 0.6682 0.1741 27751TIP3 H139827 8.639 6.802 2.833 0.1854 1.0366 -0.0384 27751TIP3 H239828 8.678 6.747 2.969 1.6615 -0.9091 -1.2090 27752TIP3 OH239829 10.640 11.527 12.279 -0.4806 0.6615 0.0416 27752TIP3 H139830 10.665 11.613 12.247 0.5720 1.2393 2.1835 27752TIP3 H239831 10.615 11.541 12.371 1.5503 -1.5200 1.0576 27753TIP3 OH239832 9.548 1.005 11.128 -0.5344 -0.6242 0.1243 27753TIP3 H139833 9.520 0.998 11.037 0.0440 -1.2672 -0.0123 27753TIP3 H239834 9.641 1.029 11.123 -0.5434 -0.4739 0.5502 27754TIP3 OH239835 5.753 4.955 1.399 0.5591 -0.2403 0.5462 27754TIP3 H139836 5.813 4.916 1.463 1.8959 0.7727 -0.0671 27754TIP3 H239837 5.804 4.961 1.318 -1.4655 -2.6647 -1.0647 27755TIP3 OH239838 7.866 4.680 11.056 0.0273 -0.8851 0.6050 27755TIP3 H139839 7.853 4.674 10.961 0.0595 -1.7732 0.6469 27755TIP3 H239840 7.856 4.773 11.076 1.0698 -0.5273 -0.4228 27756TIP3 OH239841 8.847 7.633 0.164 -0.3520 -0.9080 -0.3423 27756TIP3 H139842 8.834 7.628 0.259 -0.6538 -1.2516 -0.3991 27756TIP3 H239843 8.942 7.627 0.153 -0.2958 -0.6028 -0.0474 27757TIP3 OH239844 8.339 0.732 0.729 0.1712 -0.1722 0.3037 27757TIP3 H139845 8.302 0.818 0.708 0.0415 -0.4329 -0.5591 27757TIP3 H239846 8.269 0.688 0.777 -1.1598 -1.0862 -2.3033 27758TIP3 OH239847 4.771 3.533 11.407 0.3478 -0.1060 0.0139 27758TIP3 H139848 4.759 3.544 11.501 -0.9773 -2.7954 0.2530 27758TIP3 H239849 4.768 3.622 11.371 -1.1595 0.8365 2.2880 27759TIP3 OH239850 3.236 2.060 11.452 0.2846 -0.2925 -0.0996 27759TIP3 H139851 3.277 1.983 11.413 0.9300 0.7121 -1.4831 27759TIP3 H239852 3.156 2.072 11.401 -0.4569 -0.7345 0.9171 27760TIP3 OH239853 2.107 6.125 4.407 0.0071 0.5984 -0.2112 27760TIP3 H139854 2.087 6.041 4.366 -0.8528 0.6924 -0.0020 27760TIP3 H239855 2.203 6.125 4.415 0.1519 0.2908 -1.5807 27761TIP3 OH239856 3.700 6.694 4.578 0.0476 0.4736 -0.7515 27761TIP3 H139857 3.750 6.629 4.628 -2.1035 -0.0865 0.8117 27761TIP3 H239858 3.760 6.722 4.509 2.9236 0.7350 1.6616 27762TIP3 OH239859 6.372 1.765 11.207 -0.6455 0.1307 -0.1213 27762TIP3 H139860 6.318 1.844 11.214 -0.2573 0.2941 1.3305 27762TIP3 H239861 6.359 1.735 11.117 -1.4945 1.3471 -0.4295 27763TIP3 OH239862 2.799 1.545 1.349 -0.4041 -0.4196 0.1852 27763TIP3 H139863 2.759 1.502 1.424 1.0473 -0.7449 0.8176 27763TIP3 H239864 2.855 1.613 1.387 -1.3040 0.8872 -0.7233 27764TIP3 OH239865 6.797 4.302 3.539 0.3490 0.4171 0.3842 27764TIP3 H139866 6.737 4.254 3.481 -0.1643 2.0876 -0.5500 27764TIP3 H239867 6.763 4.285 3.627 -0.7085 0.2607 -0.0337 27765TIP3 OH239868 0.468 0.844 2.295 0.1327 -0.2214 -0.1239 27765TIP3 H139869 0.420 0.834 2.378 -0.1903 -0.4930 -0.3433 27765TIP3 H239870 0.540 0.781 2.302 0.5275 0.2620 0.2507 27766TIP3 OH239871 2.337 11.622 0.093 -0.0183 0.4524 0.7005 27766TIP3 H139872 2.273 11.557 0.119 -0.6856 1.2493 1.0975 27766TIP3 H239873 2.421 11.590 0.126 -0.4042 0.0087 1.2387 27767TIP3 OH239874 11.464 3.243 1.811 -0.4289 0.5116 -0.3072 27767TIP3 H139875 11.499 3.154 1.803 -1.1735 -0.0016 1.6236 27767TIP3 H239876 11.390 3.245 1.750 -1.5225 -0.8189 0.9164 27768TIP3 OH239877 5.747 5.978 2.796 -0.1265 0.3709 -0.5794 27768TIP3 H139878 5.749 6.055 2.853 0.9585 -0.7044 0.9224 27768TIP3 H239879 5.655 5.964 2.777 -0.3785 1.7000 -0.4181 27769TIP3 OH239880 2.683 5.805 12.986 0.2972 0.3836 -0.3871 27769TIP3 H139881 2.639 5.879 13.029 -0.5562 -0.4656 0.2311 27769TIP3 H239882 2.757 5.845 12.940 1.2940 1.3381 1.8946 27770TIP3 OH239883 8.962 9.698 4.454 0.6517 -0.1155 -0.1192 27770TIP3 H139884 8.931 9.741 4.535 1.5920 0.6028 -0.1185 27770TIP3 H239885 8.935 9.758 4.384 -1.3346 -1.3763 -0.5042 27771TIP3 OH239886 2.104 8.477 3.585 0.3553 -0.6884 0.2243 27771TIP3 H139887 2.096 8.510 3.495 -1.8028 -2.6507 -0.3914 27771TIP3 H239888 2.026 8.510 3.630 0.3111 -1.5100 0.7668 27772TIP3 OH239889 7.162 3.479 2.632 0.7315 -0.6422 -0.6347 27772TIP3 H139890 7.175 3.405 2.572 -1.6404 -1.1845 -0.5908 27772TIP3 H239891 7.199 3.554 2.587 -0.1182 -1.2161 -2.3993 27773TIP3 OH239892 4.272 4.817 9.127 0.2289 0.0714 -0.2463 27773TIP3 H139893 4.195 4.873 9.118 -0.0537 -0.5372 -1.9230 27773TIP3 H239894 4.344 4.869 9.091 0.3154 0.0498 -0.1058 27774TIP3 OH239895 6.133 1.595 12.345 -0.0950 -0.6122 0.0719 27774TIP3 H139896 6.043 1.565 12.331 -0.1028 -0.1749 -0.9056 27774TIP3 H239897 6.160 1.553 12.426 -1.0395 -1.0820 0.1568 27775TIP3 OH239898 5.922 5.386 2.856 0.5134 0.3410 -0.1467 27775TIP3 H139899 5.974 5.307 2.873 2.8163 1.5103 -1.3155 27775TIP3 H239900 5.852 5.355 2.798 1.0829 -0.9209 -0.2077 27776TIP3 OH239901 11.256 7.068 1.386 0.1056 0.4557 -0.0894 27776TIP3 H139902 11.182 7.127 1.400 0.0839 0.3575 0.2357 27776TIP3 H239903 11.223 6.982 1.414 0.2790 0.3765 -0.1278 27777TIP3 OH239904 5.857 4.934 4.335 0.2808 0.4206 0.4420 27777TIP3 H139905 5.938 4.889 4.312 -0.2230 0.1817 -0.9438 27777TIP3 H239906 5.874 4.970 4.423 1.3339 -0.8875 0.8063 27778TIP3 OH239907 9.943 1.603 2.382 -0.2018 0.3540 0.4542 27778TIP3 H139908 9.879 1.626 2.315 -1.9908 -0.8074 1.6803 27778TIP3 H239909 9.924 1.662 2.455 -0.1466 -0.2607 0.9739 27779TIP3 OH239910 4.456 4.362 11.732 -0.0488 0.4140 -0.0726 27779TIP3 H139911 4.506 4.332 11.808 -1.3205 -0.0510 0.6259 27779TIP3 H239912 4.377 4.402 11.770 -1.9741 -2.0811 -1.1127 27780TIP3 OH239913 10.230 1.711 0.479 0.1473 0.6754 0.2485 27780TIP3 H139914 10.323 1.703 0.496 0.5889 -1.5841 -2.4151 27780TIP3 H239915 10.197 1.621 0.480 -0.7019 0.6647 -4.3666 27781TIP3 OH239916 10.266 9.534 9.492 0.0092 -0.4736 -0.3800 27781TIP3 H139917 10.336 9.470 9.475 0.0442 -0.2660 -1.0417 27781TIP3 H239918 10.201 9.485 9.542 0.0628 -1.0181 -0.8272 27782TIP3 OH239919 8.026 4.056 1.490 -0.1856 0.1535 0.6289 27782TIP3 H139920 8.064 3.979 1.448 -1.8030 -0.4784 0.2729 27782TIP3 H239921 7.990 4.108 1.418 1.8542 1.8641 0.7385 27783TIP3 OH239922 8.987 0.256 2.740 0.0673 0.4637 -0.1904 27783TIP3 H139923 8.937 0.320 2.791 -0.6724 0.8575 -1.3690 27783TIP3 H239924 9.009 0.302 2.659 1.5543 -0.0234 -0.0901 27784TIP3 OH239925 7.307 8.976 0.095 -0.1665 -0.0262 0.2267 27784TIP3 H139926 7.363 8.979 0.018 -0.2716 -0.6066 0.1177 27784TIP3 H239927 7.279 8.884 0.100 -1.5488 0.3629 -0.0418 27785TIP3 OH239928 1.401 10.851 12.600 -0.0141 -0.5074 -0.2550 27785TIP3 H139929 1.436 10.765 12.623 0.8993 -0.0419 0.1526 27785TIP3 H239930 1.478 10.904 12.579 -0.4693 0.4921 0.4640 27786TIP3 OH239931 6.065 3.720 0.934 0.0660 -0.0123 -0.2268 27786TIP3 H139932 6.124 3.750 0.864 -3.1854 -0.4944 -3.4671 27786TIP3 H239933 6.078 3.625 0.938 0.2493 0.0142 -0.2025 27787TIP3 OH239934 4.790 11.540 0.986 0.1622 -0.1796 0.0553 27787TIP3 H139935 4.741 11.608 0.939 0.4642 -0.5598 -0.8219 27787TIP3 H239936 4.725 11.500 1.044 -0.6391 -0.7931 -1.2245 27788TIP3 OH239937 6.970 2.629 3.526 0.3433 -0.5939 0.5217 27788TIP3 H139938 7.023 2.555 3.557 -2.4462 -3.3640 -0.6940 27788TIP3 H239939 6.899 2.636 3.590 0.7758 1.4135 0.8392 27789TIP3 OH239940 6.375 0.485 1.715 0.0949 -0.4933 -0.4464 27789TIP3 H139941 6.422 0.562 1.746 0.0190 -0.3588 -0.6610 27789TIP3 H239942 6.359 0.503 1.622 -0.2898 -0.5788 -0.3974 27790TIP3 OH239943 4.397 5.633 1.885 -0.1276 0.4492 0.2621 27790TIP3 H139944 4.408 5.552 1.836 3.2412 1.3887 -0.7730 27790TIP3 H239945 4.345 5.607 1.962 1.2758 -2.8360 0.2786 27791TIP3 OH239946 7.830 4.324 3.359 -0.4565 -0.6047 0.1188 27791TIP3 H139947 7.838 4.395 3.296 1.2128 -0.8069 0.0513 27791TIP3 H239948 7.764 4.265 3.322 -1.2514 0.4801 -0.2241 27792TIP3 OH239949 3.391 5.803 3.960 -0.5780 0.3448 0.3459 27792TIP3 H139950 3.313 5.757 3.929 -0.0368 -0.0310 -0.5162 27792TIP3 H239951 3.456 5.733 3.973 -0.9047 0.4199 2.8137 27793TIP3 OH239952 9.225 1.249 3.399 0.0239 0.3188 -0.1064 27793TIP3 H139953 9.308 1.259 3.352 0.0170 1.2596 0.0507 27793TIP3 H239954 9.225 1.158 3.429 1.6865 0.6633 1.1358 27794TIP3 OH239955 2.009 7.525 2.934 0.5360 0.1658 0.6486 27794TIP3 H139956 1.997 7.451 2.873 2.6574 0.3604 -0.0900 27794TIP3 H239957 1.984 7.490 3.019 1.1751 -1.3195 0.2576 27795TIP3 OH239958 5.730 2.854 4.107 -0.0254 0.0128 0.2231 27795TIP3 H139959 5.787 2.910 4.054 0.2818 -1.3190 -0.9340 27795TIP3 H239960 5.642 2.874 4.078 0.0707 0.0510 -0.0492 27796TIP3 OH239961 10.751 7.522 12.573 0.2392 0.3306 -0.1003 27796TIP3 H139962 10.838 7.495 12.545 1.0305 1.3417 1.2440 27796TIP3 H239963 10.734 7.603 12.525 -0.6992 -0.7250 -1.6102 27797TIP3 OH239964 3.506 2.128 13.186 -0.1795 -0.1007 -0.1682 27797TIP3 H139965 3.420 2.088 13.199 -0.3831 0.2594 -0.3878 27797TIP3 H239966 3.547 2.074 13.118 -0.2458 -0.2518 -0.0893 27798TIP3 OH239967 7.468 11.597 9.729 0.0876 0.3091 -0.0657 27798TIP3 H139968 7.398 11.660 9.747 0.1929 -0.1419 2.2927 27798TIP3 H239969 7.425 11.512 9.732 0.6609 0.0304 1.3558 27799TIP3 OH239970 10.548 6.534 5.044 0.7024 -0.1920 -0.1054 27799TIP3 H139971 10.540 6.625 5.073 -0.3154 -0.4670 0.5507 27799TIP3 H239972 10.642 6.518 5.039 0.8986 1.0424 -0.7293 27800TIP3 OH239973 2.757 4.306 1.032 -0.1396 -0.3163 0.4850 27800TIP3 H139974 2.783 4.228 0.984 -0.2370 0.1591 -0.3695 27800TIP3 H239975 2.839 4.353 1.048 -0.1514 -0.2693 0.4083 27801TIP3 OH239976 2.651 1.274 2.977 0.4611 0.8675 -0.1851 27801TIP3 H139977 2.682 1.183 2.984 0.3473 0.9433 2.6433 27801TIP3 H239978 2.645 1.291 2.883 1.0296 -1.8576 -0.7887 27802TIP3 OH239979 3.515 7.844 9.431 -0.2919 -0.2513 -0.5831 27802TIP3 H139980 3.494 7.926 9.387 0.3878 0.5209 0.5016 27802TIP3 H239981 3.599 7.818 9.394 0.2278 0.3434 0.1469 27803TIP3 OH239982 5.635 9.494 10.132 -0.1450 -0.1727 0.2466 27803TIP3 H139983 5.592 9.511 10.048 0.0829 -0.9760 -0.0367 27803TIP3 H239984 5.566 9.461 10.189 -0.4181 0.8918 0.5535 27804TIP3 OH239985 6.987 10.445 12.369 -0.0740 0.3361 0.0882 27804TIP3 H139986 6.994 10.417 12.277 2.0952 1.4771 -0.1656 27804TIP3 H239987 6.923 10.516 12.368 -0.0806 0.3260 -0.5417 27805TIP3 OH239988 5.904 1.020 1.673 0.3695 -0.6757 -0.1774 27805TIP3 H139989 5.863 1.005 1.758 -1.8321 -1.8932 -1.3731 27805TIP3 H239990 5.994 1.045 1.694 -0.0287 -1.1996 2.4824 27806TIP3 OH239991 0.720 1.017 1.469 0.3184 0.0875 0.3884 27806TIP3 H139992 0.798 1.067 1.443 0.8852 -0.4889 0.9398 27806TIP3 H239993 0.750 0.962 1.541 -0.7565 0.2761 0.9929 27807TIP3 OH239994 7.229 8.822 4.684 -0.0565 0.4955 0.1179 27807TIP3 H139995 7.267 8.831 4.596 0.3745 -0.0565 0.2447 27807TIP3 H239996 7.135 8.833 4.670 0.0221 0.5514 -0.3983 27808TIP3 OH239997 1.563 4.426 4.972 0.7805 0.5288 -0.2627 27808TIP3 H139998 1.575 4.521 4.970 2.2404 0.3817 -2.5413 27808TIP3 H239999 1.651 4.391 4.967 0.2130 -0.9658 -0.2282 27809TIP3 OH240000 2.770 9.654 4.900 0.1449 -0.2589 -0.1280 27809TIP3 H140001 2.692 9.599 4.909 0.6448 -0.6688 2.3907 27809TIP3 H240002 2.814 9.647 4.985 1.2120 2.5621 -0.3429 27810TIP3 OH240003 5.687 1.940 10.342 -0.8115 0.5137 0.5876 27810TIP3 H140004 5.723 2.028 10.352 -2.6574 1.2108 1.8404 27810TIP3 H240005 5.648 1.921 10.428 -1.0642 -1.2392 0.1225 27811TIP3 OH240006 10.733 8.913 4.189 -0.3718 -0.2308 0.1337 27811TIP3 H140007 10.725 9.000 4.151 2.9839 -0.1676 -0.6995 27811TIP3 H240008 10.733 8.928 4.284 1.5589 0.8882 -0.0123 27812TIP3 OH240009 1.984 1.082 8.570 0.1144 0.6430 0.1861 27812TIP3 H140010 1.987 0.995 8.529 -1.4718 0.8953 -0.5115 27812TIP3 H240011 2.060 1.127 8.533 -0.0473 0.1326 -0.8317 27813TIP3 OH240012 9.337 2.756 11.616 0.3754 0.0169 0.7551 27813TIP3 H140013 9.394 2.702 11.562 1.7168 0.5056 1.6393 27813TIP3 H240014 9.249 2.721 11.601 0.7260 0.0214 -1.5495 27814TIP3 OH240015 10.891 7.581 13.421 0.1346 -0.2425 0.0492 27814TIP3 H140016 10.962 7.637 13.451 -0.5761 0.8445 -0.2228 27814TIP3 H240017 10.933 7.517 13.363 0.9521 0.0480 0.3148 27815TIP3 OH240018 1.691 0.862 2.410 0.2599 0.2606 0.5223 27815TIP3 H140019 1.678 0.956 2.398 -2.0801 0.0465 0.9299 27815TIP3 H240020 1.772 0.843 2.362 0.3037 2.3107 -0.3232 27816TIP3 OH240021 8.501 1.957 11.877 0.1198 0.5829 -0.1418 27816TIP3 H140022 8.436 1.954 11.947 0.2685 0.7562 0.0051 27816TIP3 H240023 8.464 1.902 11.808 0.5720 -0.6716 0.5790 27817TIP3 OH240024 7.591 10.681 12.723 0.4050 -0.2240 0.0694 27817TIP3 H140025 7.502 10.648 12.739 0.4116 -0.0883 0.3916 27817TIP3 H240026 7.630 10.686 12.810 1.0804 -1.2656 -0.1514 27818TIP3 OH240027 7.551 6.180 12.620 0.1049 -0.4308 0.1749 27818TIP3 H140028 7.639 6.167 12.656 0.3614 1.6606 0.4615 27818TIP3 H240029 7.561 6.165 12.526 1.5207 2.5676 -0.2549 27819TIP3 OH240030 5.479 8.700 1.658 -0.0099 0.1281 -0.4358 27819TIP3 H140031 5.394 8.672 1.693 0.4089 -0.6387 -0.0093 27819TIP3 H240032 5.515 8.758 1.725 -0.8153 1.6415 -1.2577 27820TIP3 OH240033 11.203 5.589 0.985 -0.6972 -0.1182 -0.1003 27820TIP3 H140034 11.220 5.503 0.945 0.4546 -0.7485 1.6132 27820TIP3 H240035 11.108 5.595 0.988 -0.8192 -1.7071 0.4308 27821TIP3 OH240036 5.504 11.151 12.884 -0.0846 -0.1892 0.2232 27821TIP3 H140037 5.411 11.132 12.874 -0.1954 1.0659 -1.5440 27821TIP3 H240038 5.516 11.160 12.979 -1.4422 -1.7161 0.5938 27822TIP3 OH240039 7.321 3.298 3.410 0.0973 -0.5310 -0.0486 27822TIP3 H140040 7.317 3.234 3.481 -0.6955 -1.9316 -1.2982 27822TIP3 H240041 7.367 3.373 3.448 0.2614 -1.4753 1.7344 27823TIP3 OH240042 7.924 9.011 0.061 -0.2401 -0.6301 -0.4476 27823TIP3 H140043 7.957 8.926 0.089 -2.1390 -1.4443 -0.5102 27823TIP3 H240044 7.891 9.052 0.141 -1.4738 -0.9887 -0.7521 27824TIP3 OH240045 4.795 5.438 0.549 -0.4988 0.3342 -0.0604 27824TIP3 H140046 4.768 5.513 0.496 1.1327 0.6794 -0.4430 27824TIP3 H240047 4.781 5.362 0.493 -2.1650 0.3054 0.3307 27825TIP3 OH240048 10.727 7.051 3.799 -0.0618 0.6264 -0.3143 27825TIP3 H140049 10.806 7.016 3.840 -0.1893 0.4723 -0.2007 27825TIP3 H240050 10.655 7.016 3.851 -0.1947 0.9533 -0.2774 27826TIP3 OH240051 8.842 5.287 2.683 -0.3352 0.2464 -0.1349 27826TIP3 H140052 8.895 5.282 2.603 0.9446 0.8972 0.6320 27826TIP3 H240053 8.806 5.376 2.682 -0.2795 0.2713 0.0195 27827TIP3 OH240054 2.285 8.418 13.114 -0.5216 -0.1967 -0.5328 27827TIP3 H140055 2.215 8.454 13.060 -0.8230 -1.1250 -0.7694 27827TIP3 H240056 2.284 8.471 13.194 -0.2888 0.9712 -1.2805 27828TIP3 OH240057 0.566 7.418 9.867 -0.6113 0.2392 -0.0693 27828TIP3 H140058 0.558 7.484 9.798 -0.8883 1.7301 1.3149 27828TIP3 H240059 0.478 7.381 9.875 -0.5114 -0.1355 -0.7013 27829TIP3 OH240060 9.318 2.896 4.166 0.4589 0.3206 0.0070 27829TIP3 H140061 9.245 2.849 4.128 -0.1484 0.6234 0.7704 27829TIP3 H240062 9.396 2.857 4.126 -0.1220 0.2407 -1.0846 27830TIP3 OH240063 8.032 2.554 1.167 -0.0939 0.0638 -0.1224 27830TIP3 H140064 7.998 2.573 1.080 2.9894 -1.8195 -1.9166 27830TIP3 H240065 7.991 2.620 1.224 -2.7246 0.9600 -2.7921 27831TIP3 OH240066 7.474 4.270 3.386 0.3126 0.2962 -0.5315 27831TIP3 H140067 7.455 4.207 3.456 -0.9830 0.0830 -1.0371 27831TIP3 H240068 7.550 4.234 3.341 0.8593 0.1814 0.4469 27832TIP3 OH240069 2.344 3.664 8.951 -0.1712 0.0018 -0.4910 27832TIP3 H140070 2.316 3.745 8.910 0.5352 -0.1934 -1.3957 27832TIP3 H240071 2.432 3.649 8.917 -0.2417 -1.0822 -0.2427 27833TIP3 OH240072 7.128 9.989 11.484 -0.1810 0.2936 0.4730 27833TIP3 H140073 7.134 10.074 11.528 -0.2939 0.5597 -0.0154 27833TIP3 H240074 7.136 9.925 11.554 0.8212 0.6966 0.7437 27834TIP3 OH240075 10.181 11.255 2.665 0.1222 -0.6421 -0.1907 27834TIP3 H140076 10.175 11.257 2.761 1.6691 2.2169 -0.0203 27834TIP3 H240077 10.115 11.192 2.638 -1.2130 -0.6583 2.6976 27835TIP3 OH240078 7.193 4.802 3.911 -0.0657 0.3919 -0.0051 27835TIP3 H140079 7.254 4.736 3.877 -0.3473 -0.6976 1.4720 27835TIP3 H240080 7.222 4.817 4.000 -0.7381 1.3940 0.0578 27836TIP3 OH240081 7.550 10.044 12.826 0.0924 0.7810 0.1150 27836TIP3 H140082 7.486 9.978 12.850 1.3493 0.3854 2.6396 27836TIP3 H240083 7.579 10.019 12.738 0.6117 -2.1287 1.0295 27837TIP3 OH240084 1.420 5.562 4.328 -0.1513 0.4463 -0.7795 27837TIP3 H140085 1.461 5.523 4.405 -1.9072 -2.0524 -1.0097 27837TIP3 H240086 1.494 5.589 4.273 1.1156 0.7399 0.9793 27838TIP3 OH240087 8.647 4.441 13.281 -0.0631 0.5249 0.4549 27838TIP3 H140088 8.584 4.488 13.336 -0.0151 1.4842 -0.2850 27838TIP3 H240089 8.730 4.487 13.295 -0.2690 1.4656 -1.1992 27839TIP3 OH240090 3.876 1.807 9.026 0.0486 -0.4814 0.5165 27839TIP3 H140091 3.860 1.884 9.079 3.1188 -0.7327 2.0431 27839TIP3 H240092 3.895 1.841 8.938 1.7393 0.6066 1.2586 27840TIP3 OH240093 4.462 9.791 13.356 -0.4894 0.2119 0.0602 27840TIP3 H140094 4.467 9.699 13.383 -2.7576 -0.0012 -0.0674 27840TIP3 H240095 4.472 9.840 13.437 1.8964 -0.0557 -0.0158 27841TIP3 OH240096 1.076 10.033 2.884 -0.6081 0.0251 -0.3349 27841TIP3 H140097 1.026 9.975 2.941 0.1389 -1.0400 -0.7172 27841TIP3 H240098 1.020 10.044 2.807 -0.1621 -1.4651 -0.9248 27842TIP3 OH240099 3.881 10.915 12.303 0.1617 -0.3821 -0.0867 27842TIP3 H140100 3.848 10.959 12.381 0.6389 -0.8086 0.3622 27842TIP3 H240101 3.974 10.900 12.321 0.3546 -0.1750 -0.8780 27843TIP3 OH240102 11.160 0.749 12.365 -0.0046 -0.3661 -0.1976 27843TIP3 H140103 11.077 0.749 12.317 0.3332 0.8884 -0.8226 27843TIP3 H240104 11.215 0.688 12.316 -0.7621 -1.7777 0.6457 27844TIP3 OH240105 6.233 9.824 11.057 -0.6153 0.0249 -0.2504 27844TIP3 H140106 6.273 9.891 11.113 -1.7469 1.7699 -1.4439 27844TIP3 H240107 6.186 9.874 10.990 -4.6956 -1.8398 0.9185 27845TIP3 OH240108 10.059 10.441 0.105 -0.4629 -0.0365 -0.6534 27845TIP3 H140109 9.995 10.377 0.136 -0.4100 0.7654 1.2729 27845TIP3 H240110 10.079 10.494 0.182 -1.1880 2.9022 -2.3121 27846TIP3 OH240111 4.709 0.078 0.020 0.0634 -0.3634 0.2992 27846TIP3 H140112 4.692 0.084 0.114 -0.1859 0.3032 0.2204 27846TIP3 H240113 4.804 0.078 0.012 0.1025 0.8577 0.4993 27847TIP3 OH240114 8.244 4.542 9.637 -0.3369 -0.1932 0.0235 27847TIP3 H140115 8.320 4.511 9.588 -1.5036 -1.5396 -1.0385 27847TIP3 H240116 8.189 4.585 9.571 -1.3439 -0.8932 0.3771 27848TIP3 OH240117 2.177 2.080 4.304 0.1355 -0.1433 -0.0915 27848TIP3 H140118 2.189 2.175 4.303 -0.5577 -0.0065 -2.8905 27848TIP3 H240119 2.137 2.062 4.389 -2.0867 2.4314 -0.4591 27849TIP3 OH240120 3.435 2.270 2.755 0.2541 -0.1831 0.3520 27849TIP3 H140121 3.482 2.214 2.816 -0.9785 -1.7346 -0.0797 27849TIP3 H240122 3.423 2.216 2.677 0.9500 1.4270 -0.9373 27850TIP3 OH240123 4.347 4.454 3.500 -0.1221 0.1848 0.5320 27850TIP3 H140124 4.353 4.540 3.459 -1.7703 0.4123 0.6876 27850TIP3 H240125 4.256 4.447 3.528 -0.6377 -2.4742 -1.3681 27851TIP3 OH240126 3.818 9.366 9.338 0.1185 0.4785 -0.1293 27851TIP3 H140127 3.757 9.382 9.410 0.0822 -0.2575 0.0109 27851TIP3 H240128 3.880 9.302 9.373 -1.1894 -1.6195 -1.4488 27852TIP3 OH240129 1.751 6.465 2.762 0.3588 -0.3933 0.5600 27852TIP3 H140130 1.760 6.370 2.769 2.1828 -0.1470 2.8434 27852TIP3 H240131 1.826 6.492 2.709 0.4598 -0.1430 0.8308 27853TIP3 OH240132 9.642 3.316 5.014 -0.4255 -0.0310 -0.2437 27853TIP3 H140133 9.596 3.280 4.939 0.2050 0.5768 -0.9441 27853TIP3 H240134 9.734 3.322 4.986 -0.3464 1.1683 0.1788 27854TIP3 OH240135 3.544 9.517 11.677 0.0146 -0.2952 0.0579 27854TIP3 H140136 3.461 9.543 11.636 0.1053 -0.5365 -0.2791 27854TIP3 H240137 3.526 9.521 11.771 0.0764 1.1938 0.0412 27855TIP3 OH240138 2.747 3.138 3.471 0.1820 0.0931 0.2346 27855TIP3 H140139 2.666 3.087 3.474 1.1370 -1.4766 0.5854 27855TIP3 H240140 2.746 3.177 3.383 -0.8458 -0.0600 0.1566 27856TIP3 OH240141 8.608 2.183 0.663 0.0517 0.2264 -0.6468 27856TIP3 H140142 8.656 2.220 0.589 -0.6383 -0.1327 -1.2818 27856TIP3 H240143 8.648 2.097 0.676 -0.3305 -0.0275 -1.1059 27857TIP3 OH240144 0.747 8.908 3.357 0.1067 -0.4009 -0.2564 27857TIP3 H140145 0.653 8.929 3.357 -0.4206 -2.2480 -2.7974 27857TIP3 H240146 0.751 8.816 3.330 2.6723 0.1490 -2.2012 27858TIP3 OH240147 10.768 11.289 3.913 -0.2498 -0.8000 -0.6854 27858TIP3 H140148 10.819 11.239 3.849 0.5876 -1.7233 0.6624 27858TIP3 H240149 10.762 11.232 3.989 -0.1769 0.7404 0.5171 27859TIP3 OH240150 4.030 8.097 2.303 0.0769 -0.0825 0.2680 27859TIP3 H140151 4.062 8.076 2.391 -1.2299 0.0926 0.8094 27859TIP3 H240152 3.935 8.110 2.314 0.1457 1.7136 -0.8423 27860TIP3 OH240153 4.025 1.606 3.622 -0.0939 0.4204 0.6779 27860TIP3 H140154 3.989 1.599 3.534 -1.0564 0.4274 1.0592 27860TIP3 H240155 3.955 1.576 3.679 0.6247 0.1354 1.4304 27861TIP3 OH240156 0.482 4.766 3.609 0.6456 0.0098 -0.8130 27861TIP3 H140157 0.417 4.720 3.663 -0.6142 -0.2588 -2.4946 27861TIP3 H240158 0.485 4.716 3.528 0.1195 2.1971 -2.2377 27862TIP3 OH240159 0.366 3.679 4.672 0.4576 -0.1883 -0.0402 27862TIP3 H140160 0.423 3.606 4.649 1.2524 0.1718 0.7120 27862TIP3 H240161 0.411 3.722 4.745 -0.5659 0.3695 0.2822 27863TIP3 OH240162 0.006 8.372 8.782 -0.3644 -0.6313 -0.8196 27863TIP3 H140163 -0.052 8.442 8.753 -2.4695 -1.4182 1.1886 27863TIP3 H240164 0.094 8.408 8.773 -1.3483 2.2418 0.0148 27864TIP3 OH240165 5.143 9.954 3.667 0.0694 0.0194 -0.0466 27864TIP3 H140166 5.117 10.038 3.704 -3.0698 -0.0841 -1.7263 27864TIP3 H240167 5.099 9.889 3.722 -2.9634 -0.1942 -2.4908 27865TIP3 OH240168 8.247 7.267 13.209 0.1721 -0.2994 -0.4864 27865TIP3 H140169 8.177 7.323 13.178 1.0667 1.9888 1.3854 27865TIP3 H240170 8.269 7.300 13.296 2.1408 -2.2819 -0.1259 27866TIP3 OH240171 9.477 5.635 9.277 -0.3715 0.3642 -0.3192 27866TIP3 H140172 9.516 5.561 9.322 -1.2280 -0.2453 -0.5505 27866TIP3 H240173 9.551 5.679 9.233 0.2346 0.0641 0.3899 27867TIP3 OH240174 3.594 4.786 9.625 -0.0740 -0.3072 0.3548 27867TIP3 H140175 3.637 4.789 9.711 -1.9429 0.7637 1.3241 27867TIP3 H240176 3.502 4.802 9.644 -0.6628 -0.7756 -1.8109 27868TIP3 OH240177 6.957 11.023 2.301 0.0180 -0.7627 0.3668 27868TIP3 H140178 7.012 11.011 2.378 1.6192 -0.3344 -0.6599 27868TIP3 H240179 6.983 11.108 2.265 -1.3194 -0.5558 -0.1512 27869TIP3 OH240180 4.295 5.254 3.892 -0.1153 -0.3133 0.3319 27869TIP3 H140181 4.338 5.176 3.926 -0.7915 -0.4316 0.9301 27869TIP3 H240182 4.238 5.222 3.822 2.0238 0.0444 -1.6831 27870TIP3 OH240183 4.707 10.609 8.779 0.1355 -0.3031 -0.4446 27870TIP3 H140184 4.784 10.634 8.728 -0.6669 -0.4948 -1.7919 27870TIP3 H240185 4.643 10.679 8.763 -1.2008 -1.8217 -2.1824 27871TIP3 OH240186 9.775 0.869 2.359 -0.3642 0.2191 -0.9839 27871TIP3 H140187 9.761 0.947 2.413 2.3974 -0.0860 0.3277 27871TIP3 H240188 9.760 0.900 2.270 0.0657 2.1050 -0.4590 27872TIP3 OH240189 3.705 4.457 1.322 0.5450 -0.4424 0.2190 27872TIP3 H140190 3.689 4.542 1.363 0.0591 -0.7636 0.7070 27872TIP3 H240191 3.712 4.476 1.228 -0.0142 0.0650 0.2780 27873TIP3 OH240192 0.897 11.060 12.553 -0.2227 -0.1506 -0.2796 27873TIP3 H140193 0.971 11.072 12.613 0.5939 -0.7989 -1.1370 27873TIP3 H240194 0.903 10.969 12.524 -2.1129 -0.6197 0.5886 27874TIP3 OH240195 6.505 0.314 1.942 0.4094 0.6525 0.4414 27874TIP3 H140196 6.451 0.369 1.885 0.9608 -1.7565 -2.6768 27874TIP3 H240197 6.444 0.274 2.003 -0.9864 0.0175 -1.2922 27875TIP3 OH240198 2.344 0.268 3.216 -0.1956 0.1573 -0.3838 27875TIP3 H140199 2.359 0.177 3.240 -0.9082 -0.6246 -2.6226 27875TIP3 H240200 2.387 0.278 3.131 -0.7366 1.7284 -0.5142 27876TIP3 OH240201 11.359 10.072 2.921 -0.1110 -0.3795 1.1150 27876TIP3 H140202 11.271 10.071 2.883 -0.9409 -0.8304 2.9548 27876TIP3 H240203 11.389 9.982 2.914 -0.5929 -0.6362 2.2134 27877TIP3 OH240204 6.223 1.404 2.734 0.5275 0.3523 0.3952 27877TIP3 H140205 6.218 1.378 2.826 -2.1578 1.8950 0.8167 27877TIP3 H240206 6.234 1.322 2.686 2.1485 -0.4731 2.0519 27878TIP3 OH240207 3.828 3.128 3.471 -0.1863 0.0114 -0.0032 27878TIP3 H140208 3.810 3.045 3.516 0.9059 0.7818 1.9741 27878TIP3 H240209 3.853 3.188 3.541 1.1752 1.4285 -1.6280 27879TIP3 OH240210 6.879 6.164 2.098 0.4021 -0.1371 0.1299 27879TIP3 H140211 6.929 6.167 2.180 2.3884 -0.6278 -0.9784 27879TIP3 H240212 6.941 6.194 2.032 -1.4573 1.1765 -1.0884 27880TIP3 OH240213 11.615 1.225 13.557 0.0438 0.1550 -0.2613 27880TIP3 H140214 11.693 1.275 13.532 -0.9534 1.6930 -0.4362 27880TIP3 H240215 11.555 1.291 13.594 -2.1618 -0.5236 -2.3806 27881TIP3 OH240216 3.041 2.716 4.900 0.3680 0.3981 -0.8148 27881TIP3 H140217 3.047 2.753 4.989 2.1458 -0.8694 -0.3625 27881TIP3 H240218 2.968 2.655 4.904 -0.0893 0.9585 -0.4668 27882TIP3 OH240219 5.599 4.710 11.100 -0.2990 -0.0241 0.1828 27882TIP3 H140220 5.644 4.783 11.056 -0.0185 -0.0821 0.3694 27882TIP3 H240221 5.591 4.739 11.191 -0.1599 -0.2399 0.2635 27883TIP3 OH240222 8.734 0.935 2.644 0.3158 -0.5949 0.4546 27883TIP3 H140223 8.788 0.920 2.722 -2.4110 0.0412 2.6613 27883TIP3 H240224 8.734 0.851 2.599 0.9121 -1.4128 1.8866 27884TIP3 OH240225 10.804 3.834 2.735 0.1594 -0.3276 0.4701 27884TIP3 H140226 10.779 3.910 2.682 1.3507 -0.7721 -0.7881 27884TIP3 H240227 10.828 3.767 2.671 2.5203 -0.6032 1.5397 27885TIP3 OH240228 7.575 0.683 0.550 -0.1703 -0.0629 0.0274 27885TIP3 H140229 7.604 0.604 0.596 -0.2339 -0.7831 -1.1219 27885TIP3 H240230 7.654 0.716 0.507 -0.3046 0.0485 -0.1334 27886TIP3 OH240231 3.387 4.550 4.084 0.4917 -0.5850 0.1875 27886TIP3 H140232 3.463 4.496 4.108 1.2879 -0.8113 -2.4937 27886TIP3 H240233 3.403 4.575 3.993 -1.9900 0.5896 -0.0183 27887TIP3 OH240234 2.127 5.593 3.326 0.7004 0.2275 0.1750 27887TIP3 H140235 2.151 5.624 3.239 2.0332 0.6559 0.6682 27887TIP3 H240236 2.172 5.652 3.386 1.1143 -1.0395 1.1509 27888TIP3 OH240237 3.538 9.375 10.803 -0.7869 0.4561 -0.2268 27888TIP3 H140238 3.520 9.281 10.815 -0.8702 0.4341 -0.5121 27888TIP3 H240239 3.563 9.382 10.710 -1.0951 0.7660 -0.2861 27889TIP3 OH240240 7.083 1.725 3.957 -0.0686 0.2940 -0.1135 27889TIP3 H140241 7.134 1.698 3.881 0.0329 -0.5267 0.2458 27889TIP3 H240242 7.120 1.676 4.030 -0.5948 0.5898 0.3576 27890TIP3 OH240243 9.822 0.464 3.303 0.4648 0.3333 -0.1203 27890TIP3 H140244 9.735 0.434 3.276 0.6429 0.5339 -0.9629 27890TIP3 H240245 9.818 0.467 3.398 -0.6509 0.9356 -0.1672 27891TIP3 OH240246 11.624 2.702 4.374 -0.1016 -0.5118 -0.4767 27891TIP3 H140247 11.570 2.673 4.300 -2.1192 0.6698 0.4512 27891TIP3 H240248 11.658 2.787 4.347 -2.3521 0.8135 0.5429 27892TIP3 OH240249 11.485 9.576 9.622 0.1053 -0.6544 0.0744 27892TIP3 H140250 11.521 9.649 9.571 1.7336 -2.0300 -0.8232 27892TIP3 H240251 11.408 9.548 9.572 0.2974 -0.4693 -0.3309 27893TIP3 OH240252 1.113 9.430 2.230 0.3363 -0.2678 -0.4898 27893TIP3 H140253 1.130 9.347 2.186 3.6413 -0.4779 0.9571 27893TIP3 H240254 1.167 9.493 2.183 0.3755 0.4000 0.4325 27894TIP3 OH240255 9.971 9.561 1.894 -0.4559 -0.3540 -0.6807 27894TIP3 H140256 10.055 9.521 1.917 -1.2317 -1.9895 -0.5338 27894TIP3 H240257 9.992 9.623 1.825 1.2153 1.0574 0.9696 27895TIP3 OH240258 0.156 8.763 2.663 -0.4990 -0.0378 0.5836 27895TIP3 H140259 0.247 8.744 2.686 0.0120 2.1001 0.5185 27895TIP3 H240260 0.108 8.757 2.746 -0.4150 -1.6335 0.5419 27896TIP3 OH240261 8.954 10.151 3.043 -0.2066 -0.0675 -0.4354 27896TIP3 H140262 8.905 10.070 3.032 -0.5616 0.1582 -0.5374 27896TIP3 H240263 8.989 10.146 3.132 0.5121 -0.7288 -0.7477 27897TIP3 OH240264 9.948 2.233 0.389 0.3707 -0.2907 0.3381 27897TIP3 H140265 9.965 2.179 0.466 -1.8105 1.2909 2.0475 27897TIP3 H240266 9.925 2.169 0.321 1.5825 -1.6955 1.1786 27898TIP3 OH240267 4.905 3.222 3.752 -0.2985 0.3475 0.1629 27898TIP3 H140268 4.851 3.300 3.765 2.8909 2.6306 0.7030 27898TIP3 H240269 4.944 3.205 3.837 1.7120 0.3240 -0.7015 27899TIP3 OH240270 5.813 3.325 4.260 -0.2833 0.0643 0.1568 27899TIP3 H140271 5.817 3.307 4.166 -1.2912 -1.0998 0.3114 27899TIP3 H240272 5.724 3.356 4.274 -0.4969 -0.8591 0.8970 27900TIP3 OH240273 5.841 6.341 4.191 -0.9174 0.1803 0.0911 27900TIP3 H140274 5.909 6.399 4.225 -1.4447 1.4206 -0.8909 27900TIP3 H240275 5.802 6.301 4.269 2.2144 -2.1873 0.6607 27901TIP3 OH240276 4.462 7.339 4.755 0.3068 -0.1560 0.4317 27901TIP3 H140277 4.446 7.400 4.826 0.6726 0.9729 -0.4226 27901TIP3 H240278 4.391 7.355 4.693 0.0917 -0.9979 0.4510 27902TIP3 OH240279 9.792 5.359 3.507 -0.0484 0.0505 0.2965 27902TIP3 H140280 9.775 5.267 3.491 -0.6564 0.1288 0.4899 27902TIP3 H240281 9.848 5.360 3.585 -0.5609 -0.1270 0.6698 27903TIP3 OH240282 9.854 0.981 10.715 -0.8175 -0.8969 -0.1965 27903TIP3 H140283 9.941 1.005 10.683 0.6250 -0.5670 3.4244 27903TIP3 H240284 9.835 0.897 10.674 1.6248 -1.3923 -0.4730 27904TIP3 OH240285 0.248 4.083 0.327 0.1745 -0.2486 0.2211 27904TIP3 H140286 0.216 3.992 0.330 1.1496 -0.5869 0.7675 27904TIP3 H240287 0.264 4.100 0.235 1.1902 -1.0693 0.2336 27905TIP3 OH240288 8.406 4.176 9.188 -0.4283 0.1904 0.2688 27905TIP3 H140289 8.391 4.255 9.136 -0.2599 -0.6902 -1.1692 27905TIP3 H240290 8.343 4.112 9.155 1.4127 -1.2202 -0.7094 27906TIP3 OH240291 6.295 4.728 12.474 -0.2224 -0.0608 -0.2311 27906TIP3 H140292 6.210 4.752 12.437 0.1748 0.1515 -1.0359 27906TIP3 H240293 6.357 4.738 12.401 0.3975 -0.8221 0.1671 27907TIP3 OH240294 7.552 2.110 1.198 0.0396 -0.1221 0.1676 27907TIP3 H140295 7.626 2.050 1.187 0.6908 0.4355 1.3529 27907TIP3 H240296 7.591 2.197 1.193 -0.4987 0.1776 1.0337 27908TIP3 OH240297 2.655 3.981 10.295 0.3461 0.5039 -0.0607 27908TIP3 H140298 2.659 4.003 10.388 0.3212 0.8892 -0.1496 27908TIP3 H240299 2.742 4.000 10.262 -0.2034 2.4213 -0.5588 27909TIP3 OH240300 0.393 8.780 2.792 -0.1323 0.0649 0.0993 27909TIP3 H140301 0.441 8.845 2.844 0.2922 -0.7126 0.6952 27909TIP3 H240302 0.398 8.699 2.843 -1.0250 -0.3424 -0.4279 27910TIP3 OH240303 7.494 3.544 12.957 0.2372 -0.1732 -0.2936 27910TIP3 H140304 7.547 3.620 12.933 -0.5584 1.0067 1.4460 27910TIP3 H240305 7.441 3.526 12.880 1.2294 0.3127 -1.1178 27911TIP3 OH240306 7.215 4.216 0.984 -0.1644 -0.1465 0.1598 27911TIP3 H140307 7.235 4.262 1.066 -2.3041 -1.2946 1.4145 27911TIP3 H240308 7.291 4.160 0.969 -0.7714 -1.9046 2.9066 27912TIP3 OH240309 3.980 3.550 12.654 -0.1522 0.2826 -0.0911 27912TIP3 H140310 3.918 3.614 12.620 -0.3110 0.1488 -0.0561 27912TIP3 H240311 3.956 3.540 12.747 -0.2485 0.0342 -0.1418 27913TIP3 OH240312 5.988 3.933 2.237 0.4588 0.1322 -0.1515 27913TIP3 H140313 5.969 3.892 2.152 -0.7786 1.8153 -0.7289 27913TIP3 H240314 5.917 3.904 2.294 0.1305 0.6564 -0.2871 27914TIP3 OH240315 8.257 0.276 13.458 0.3105 0.5837 0.1080 27914TIP3 H140316 8.309 0.356 13.450 0.9854 0.2915 1.2709 27914TIP3 H240317 8.188 0.285 13.393 1.6866 1.1003 -1.3345 27915TIP3 OH240318 9.393 9.677 2.427 -0.0488 0.3241 -0.3102 27915TIP3 H140319 9.437 9.719 2.353 -0.7069 2.4643 0.4298 27915TIP3 H240320 9.340 9.608 2.388 0.3507 0.7931 -1.7384 27916TIP3 OH240321 2.964 2.652 11.956 -0.1730 0.0642 0.1904 27916TIP3 H140322 3.002 2.602 11.883 0.9150 0.7907 0.2339 27916TIP3 H240323 2.960 2.742 11.923 -0.5182 0.2450 0.7204 27917TIP3 OH240324 10.215 0.461 2.701 0.6347 0.1791 -0.1260 27917TIP3 H140325 10.202 0.486 2.609 -2.0463 -0.7695 -0.0808 27917TIP3 H240326 10.297 0.412 2.701 1.0665 0.8185 -1.8691 27918TIP3 OH240327 2.144 5.227 10.815 0.2791 0.3499 0.3005 27918TIP3 H140328 2.157 5.157 10.879 -0.2608 -0.6515 -0.6375 27918TIP3 H240329 2.214 5.290 10.833 2.1758 -1.4876 -0.2134 27919TIP3 OH240330 7.699 10.280 11.662 0.0420 0.4181 0.4020 27919TIP3 H140331 7.607 10.278 11.687 -0.7478 -2.0926 -2.1073 27919TIP3 H240332 7.712 10.366 11.622 -0.9440 1.1077 1.5033 27920TIP3 OH240333 6.918 5.792 1.169 0.3945 0.0699 0.7134 27920TIP3 H140334 6.966 5.834 1.098 1.5505 -1.2268 0.6891 27920TIP3 H240335 6.964 5.820 1.248 -0.0077 0.3654 0.8443 27921TIP3 OH240336 7.114 6.450 3.457 -0.3668 0.1544 0.2333 27921TIP3 H140337 7.079 6.514 3.394 -0.1613 -0.0465 -0.0851 27921TIP3 H240338 7.163 6.388 3.403 -0.6969 -0.3639 0.5289 27922TIP3 OH240339 -0.013 11.625 2.465 -0.1514 -0.0507 0.3707 27922TIP3 H140340 0.080 11.604 2.473 -0.3300 -0.8143 0.5218 27922TIP3 H240341 -0.043 11.633 2.556 -0.4048 -0.6189 0.3413 27923TIP3 OH240342 8.861 9.819 1.039 0.1917 -0.2511 0.2348 27923TIP3 H140343 8.882 9.890 0.979 -0.5310 0.4080 0.7469 27923TIP3 H240344 8.783 9.777 1.001 0.4692 -0.6113 0.0622 27924TIP3 OH240345 10.919 6.435 3.141 -0.9091 -0.0452 -0.3256 27924TIP3 H140346 11.013 6.418 3.134 -0.7189 0.7181 0.2162 27924TIP3 H240347 10.878 6.360 3.099 -0.0941 -1.1285 0.7438 27925TIP3 OH240348 8.400 5.357 4.033 0.5598 -0.4041 0.0897 27925TIP3 H140349 8.392 5.451 4.047 0.8301 -0.4553 0.6117 27925TIP3 H240350 8.402 5.320 4.121 -1.1720 -1.0429 -0.0932 27926TIP3 OH240351 9.481 0.639 3.757 -0.2058 -1.2377 0.3793 27926TIP3 H140352 9.501 0.572 3.691 1.5749 -1.2019 0.8319 27926TIP3 H240353 9.559 0.643 3.811 -0.1329 1.4069 0.1991 27927TIP3 OH240354 9.725 11.308 2.853 0.0444 -0.3232 -0.3248 27927TIP3 H140355 9.671 11.283 2.777 2.0578 -1.1555 -1.5543 27927TIP3 H240356 9.747 11.399 2.838 0.0607 -0.3568 -0.5136 27928TIP3 OH240357 0.679 4.227 3.850 -0.2063 0.1368 -0.2977 27928TIP3 H140358 0.760 4.239 3.899 -0.1125 0.7105 -0.5917 27928TIP3 H240359 0.704 4.239 3.759 -0.6467 0.4397 -0.3811 27929TIP3 OH240360 6.692 0.439 10.422 0.4928 -0.4360 0.4347 27929TIP3 H140361 6.659 0.474 10.505 0.6616 0.6775 0.0450 27929TIP3 H240362 6.786 0.452 10.426 0.3375 1.2703 -0.6480 27930TIP3 OH240363 7.250 7.808 2.156 -0.3748 -0.1967 0.4107 27930TIP3 H140364 7.233 7.867 2.082 -1.4893 -2.0193 -0.8743 27930TIP3 H240365 7.165 7.797 2.197 -0.5004 -1.9370 -0.2234 27931TIP3 OH240366 0.065 1.001 11.655 0.1848 0.1565 0.2681 27931TIP3 H140367 0.112 0.978 11.574 -0.1076 1.4286 -0.2969 27931TIP3 H240368 0.134 1.026 11.716 0.4077 -0.7713 0.4077 27932TIP3 OH240369 1.484 2.137 3.298 -0.2262 0.0024 -0.3124 27932TIP3 H140370 1.535 2.194 3.357 -0.2358 -0.5131 0.2044 27932TIP3 H240371 1.398 2.132 3.339 -0.0302 -0.9138 0.0007 27933TIP3 OH240372 7.608 2.196 1.920 0.0469 -0.2854 0.1388 27933TIP3 H140373 7.595 2.251 1.997 0.0366 2.3871 -1.6412 27933TIP3 H240374 7.589 2.107 1.951 -0.4818 0.7117 3.0440 27934TIP3 OH240375 5.171 2.401 3.022 -0.2558 -0.2198 -0.7626 27934TIP3 H140376 5.250 2.438 2.983 0.0934 -0.5605 -0.3869 27934TIP3 H240377 5.129 2.476 3.065 1.1146 -0.4515 1.1096 27935TIP3 OH240378 4.250 4.696 11.430 0.3002 0.2678 -0.4432 27935TIP3 H140379 4.187 4.638 11.386 -1.9711 3.0537 -1.1315 27935TIP3 H240380 4.216 4.703 11.520 -0.9171 2.2999 -0.9883 27936TIP3 OH240381 1.381 3.071 1.405 0.2159 0.0391 0.4219 27936TIP3 H140382 1.314 3.020 1.452 1.5298 -1.8804 0.3280 27936TIP3 H240383 1.436 3.107 1.474 0.4389 -0.3356 0.4417 27937TIP3 OH240384 4.287 4.532 3.197 -0.4362 0.1795 -0.3239 27937TIP3 H140385 4.209 4.587 3.205 -0.5551 -0.2157 1.6401 27937TIP3 H240386 4.265 4.451 3.244 1.1894 0.1307 0.4177 27938TIP3 OH240387 9.603 1.770 10.917 -0.3000 0.1300 0.0141 27938TIP3 H140388 9.588 1.679 10.941 0.2655 -0.4413 -1.6814 27938TIP3 H240389 9.524 1.816 10.945 -0.3595 -0.7552 1.4049 27939TIP3 OH240390 9.054 11.250 2.173 -0.2553 0.6369 -0.5294 27939TIP3 H140391 8.973 11.292 2.144 -1.3269 0.9485 2.5620 27939TIP3 H240392 9.095 11.218 2.092 -3.1217 1.0220 -2.2580 27940TIP3 OH240393 10.736 11.084 3.075 -0.2492 0.5731 -0.2057 27940TIP3 H140394 10.800 11.089 3.146 1.3014 0.2513 -1.5424 27940TIP3 H240395 10.718 11.175 3.053 -0.1408 0.6613 0.0588 27941TIP3 OH240396 9.876 7.780 1.869 0.7083 -0.4437 -0.0172 27941TIP3 H140397 9.946 7.745 1.924 -0.1373 0.8585 2.0154 27941TIP3 H240398 9.796 7.744 1.907 0.2024 -1.4325 -1.9336 27942TIP3 OH240399 8.823 1.534 3.989 0.1198 -0.5213 -0.2421 27942TIP3 H140400 8.800 1.626 3.979 2.2274 -0.0208 -1.0899 27942TIP3 H240401 8.779 1.490 3.916 0.2536 0.0589 -0.6741 27943TIP3 OH240402 0.963 3.920 5.288 0.5941 -0.1932 -0.1846 27943TIP3 H140403 0.982 3.827 5.283 -2.9298 -0.9508 -1.9200 27943TIP3 H240404 1.012 3.959 5.215 0.7703 -0.9495 -0.4724 27944TIP3 OH240405 6.123 4.999 0.698 -0.2485 -0.1494 -0.0681 27944TIP3 H140406 6.208 4.976 0.735 0.2956 1.3685 -0.2864 27944TIP3 H240407 6.135 5.088 0.665 -1.9962 0.1887 0.1165 27945TIP3 OH240408 5.139 4.922 10.496 -0.4245 -0.8135 0.2656 27945TIP3 H140409 5.130 4.926 10.592 0.6196 -0.4966 0.3718 27945TIP3 H240410 5.115 4.832 10.474 -3.5769 -0.1130 0.4387 27946TIP3 OH240411 7.730 7.378 2.948 -0.1282 0.0810 0.5083 27946TIP3 H140412 7.751 7.364 2.856 -1.2766 -0.0482 0.2442 27946TIP3 H240413 7.707 7.470 2.954 1.0833 0.3753 0.9225 27947TIP3 OH240414 10.510 8.489 3.647 0.1331 0.0778 0.1719 27947TIP3 H140415 10.567 8.428 3.602 -1.3434 -0.9453 -0.3818 27947TIP3 H240416 10.483 8.443 3.727 -0.7428 0.1100 -0.0954 27948TIP3 OH240417 2.814 -0.008 12.525 0.1273 0.5370 -0.9452 27948TIP3 H140418 2.770 0.068 12.561 0.8008 0.3437 0.3326 27948TIP3 H240419 2.804 0.001 12.430 0.4219 2.3549 -0.8372 27949TIP3 OH240420 0.367 5.184 3.153 -0.2580 0.7639 0.3390 27949TIP3 H140421 0.452 5.193 3.197 0.9914 2.1603 -2.1390 27949TIP3 H240422 0.384 5.122 3.082 -1.2319 1.2371 -0.3281 27950TIP3 OH240423 7.853 4.218 13.013 0.4369 -0.4006 -0.6468 27950TIP3 H140424 7.836 4.309 13.038 0.8694 -0.5058 0.0809 27950TIP3 H240425 7.782 4.168 13.055 0.9463 -0.5351 0.0808 27951TIP3 OH240426 2.767 1.916 0.944 0.3923 -0.4307 -0.0365 27951TIP3 H140427 2.820 1.887 1.019 1.3862 1.2063 -0.0627 27951TIP3 H240428 2.814 1.992 0.909 -1.1804 0.1411 -1.0161 27952TIP3 OH240429 10.823 0.816 9.139 0.1380 0.2219 0.3572 27952TIP3 H140430 10.814 0.884 9.206 1.3924 0.7377 0.0281 27952TIP3 H240431 10.821 0.734 9.188 -1.2353 0.4808 0.7726 27953TIP3 OH240432 8.137 0.363 4.563 -0.1773 -0.4388 -0.1231 27953TIP3 H140433 8.171 0.404 4.643 1.7550 -1.3948 -0.4070 27953TIP3 H240434 8.135 0.434 4.499 0.1684 -0.1015 0.2312 27954TIP3 OH240435 6.474 0.798 4.902 -0.0677 0.5061 0.4351 27954TIP3 H140436 6.432 0.755 4.827 2.0954 -1.6538 0.3480 27954TIP3 H240437 6.430 0.761 4.979 1.7959 -2.1489 0.3640 27955TIP3 OH240438 10.494 2.534 3.900 -0.1133 0.1646 0.2899 27955TIP3 H140439 10.535 2.514 3.815 -2.7262 0.9620 -1.2673 27955TIP3 H240440 10.519 2.625 3.918 -0.7713 0.4959 -0.4191 27956TIP3 OH240441 10.974 6.506 3.795 -0.3471 -0.1991 0.0988 27956TIP3 H140442 10.970 6.423 3.747 -1.2786 0.0089 -0.2191 27956TIP3 H240443 10.898 6.503 3.853 0.6415 -0.3440 1.4054 27957TIP3 OH240444 4.178 6.413 0.798 -0.0460 0.1527 0.4105 27957TIP3 H140445 4.265 6.411 0.759 -0.6149 1.4513 -1.0628 27957TIP3 H240446 4.138 6.330 0.772 0.0794 0.4031 -0.6533 27958TIP3 OH240447 11.279 1.266 0.484 0.6001 0.3022 0.0567 27958TIP3 H140448 11.191 1.279 0.520 0.3471 -0.0506 -0.4202 27958TIP3 H240449 11.314 1.354 0.473 0.0132 0.4690 -0.4642 27959TIP3 OH240450 6.050 0.769 4.802 0.5437 1.0172 0.5620 27959TIP3 H140451 6.080 0.691 4.757 -1.4363 0.8518 -0.5758 27959TIP3 H240452 6.055 0.747 4.895 0.2338 -0.3798 0.2663 27960TIP3 OH240453 8.952 0.970 13.423 0.0437 -0.3536 -0.0404 27960TIP3 H140454 8.880 0.972 13.486 -1.9041 -4.2077 -1.7563 27960TIP3 H240455 8.911 0.985 13.339 1.9256 0.7425 -0.8338 27961TIP3 OH240456 5.377 9.977 12.457 0.3974 -0.5495 -0.6619 27961TIP3 H140457 5.372 10.072 12.460 -1.3499 -0.6437 1.3902 27961TIP3 H240458 5.455 9.955 12.509 0.0357 -0.2598 0.0175 27962TIP3 OH240459 8.391 8.707 1.612 -0.5840 0.5561 -0.5038 27962TIP3 H140460 8.400 8.629 1.557 -0.9351 -0.1041 0.3520 27962TIP3 H240461 8.480 8.736 1.628 -0.3875 -0.2394 -0.0625 27963TIP3 OH240462 2.914 0.235 12.147 0.2489 -0.4636 0.3994 27963TIP3 H140463 2.893 0.290 12.072 -1.1434 -0.2321 0.9201 27963TIP3 H240464 2.895 0.146 12.117 2.0270 -0.6400 -0.2835 27964TIP3 OH240465 3.553 10.597 1.056 -0.4219 -0.0311 0.3072 27964TIP3 H140466 3.602 10.678 1.070 0.7692 -0.6517 -0.1203 27964TIP3 H240467 3.614 10.528 1.081 -1.4459 -0.8073 0.7391 27965TIP3 OH240468 6.275 10.937 0.010 0.5949 0.2276 -0.1884 27965TIP3 H140469 6.293 11.020 -0.034 2.7652 -0.4138 -0.6092 27965TIP3 H240470 6.321 10.944 0.093 -2.4459 0.9266 1.5865 27966TIP3 OH240471 3.687 6.471 1.540 -0.5241 -0.5356 -0.2119 27966TIP3 H140472 3.724 6.511 1.461 -0.8093 -1.2044 -0.6920 27966TIP3 H240473 3.691 6.377 1.523 1.5347 -0.8443 1.5019 27967TIP3 OH240474 8.595 5.102 4.460 0.8759 -0.4136 0.2588 27967TIP3 H140475 8.681 5.142 4.469 0.1694 1.0170 0.8723 27967TIP3 H240476 8.601 5.051 4.379 1.3143 2.3216 -1.5737 27968TIP3 OH240477 0.390 10.014 11.700 0.1257 -0.2725 -0.1221 27968TIP3 H140478 0.310 10.037 11.653 -0.7985 -1.3953 0.8232 27968TIP3 H240479 0.403 9.921 11.681 0.7334 -0.3046 0.4095 27969TIP3 OH240480 1.152 8.462 4.411 0.1372 -0.2090 0.4851 27969TIP3 H140481 1.125 8.432 4.498 0.3128 0.4275 0.7678 27969TIP3 H240482 1.071 8.493 4.370 0.1789 0.2710 0.7492 27970TIP3 OH240483 5.806 10.060 0.201 0.0849 -0.2643 -0.0458 27970TIP3 H140484 5.748 10.098 0.135 -1.5728 -3.1961 -0.4193 27970TIP3 H240485 5.797 10.118 0.276 -1.6383 0.5802 -0.8412 27971TIP3 OH240486 3.429 3.636 4.481 0.2129 0.3213 -0.6097 27971TIP3 H140487 3.510 3.643 4.430 1.8311 -1.3162 1.5466 27971TIP3 H240488 3.448 3.684 4.562 -0.1631 -1.8226 0.8068 27972TIP3 OH240489 11.067 0.902 13.525 0.3166 0.1588 0.4474 27972TIP3 H140490 11.155 0.924 13.555 0.4451 2.2033 -1.1950 27972TIP3 H240491 11.077 0.886 13.431 -0.9091 -0.6787 0.4344 27973TIP3 OH240492 4.611 1.643 13.376 0.1252 0.5308 0.0859 27973TIP3 H140493 4.684 1.598 13.420 0.5864 0.0004 -1.1760 27973TIP3 H240494 4.551 1.665 13.447 0.3829 -1.1555 0.8889 27974TIP3 OH240495 5.494 8.052 4.104 -0.5496 0.3826 -0.1900 27974TIP3 H140496 5.478 8.041 4.010 -1.6074 -0.2767 0.0427 27974TIP3 H240497 5.543 7.973 4.129 -1.3486 -0.0535 0.0315 27975TIP3 OH240498 5.952 0.863 3.936 -0.2171 -0.6063 -0.0127 27975TIP3 H140499 5.901 0.785 3.917 -0.2562 -0.0369 -2.5840 27975TIP3 H240500 5.886 0.928 3.963 -0.7973 -0.2270 -2.1508 27976TIP3 OH240501 1.304 6.944 2.362 0.5115 0.4084 0.0178 27976TIP3 H140502 1.354 6.954 2.280 0.4413 2.3852 0.1645 27976TIP3 H240503 1.292 7.033 2.393 -2.5125 -0.0368 0.3742 27977TIP3 OH240504 8.894 6.891 3.794 0.6497 -0.4471 -0.1741 27977TIP3 H140505 8.932 6.948 3.861 -1.1818 1.5189 -0.6881 27977TIP3 H240506 8.943 6.914 3.714 -0.0794 0.4722 -0.3788 27978TIP3 OH240507 7.467 8.883 13.222 0.2595 0.1690 0.0082 27978TIP3 H140508 7.501 8.970 13.199 0.1607 0.2015 -0.0188 27978TIP3 H240509 7.443 8.844 13.138 -1.0609 0.6911 0.1104 27979TIP3 OH240510 8.032 3.057 11.124 0.0715 0.0201 -0.0086 27979TIP3 H140511 8.098 3.084 11.060 1.8759 0.0984 1.7838 27979TIP3 H240512 7.991 2.980 11.085 1.3213 -0.1234 -1.1358 27980TIP3 OH240513 11.328 1.267 12.016 0.2150 -0.2107 -0.2173 27980TIP3 H140514 11.303 1.185 11.973 1.0154 -2.0118 2.4601 27980TIP3 H240515 11.399 1.242 12.075 -0.5477 2.0713 1.8493 27981TIP3 OH240516 6.112 6.535 2.366 0.5028 -0.2252 0.0459 27981TIP3 H140517 6.105 6.443 2.389 -0.5682 -0.5600 -1.4785 27981TIP3 H240518 6.038 6.577 2.411 0.6671 -0.1996 0.2946 27982TIP3 OH240519 1.867 10.690 1.797 0.4103 0.6725 0.5252 27982TIP3 H140520 1.815 10.731 1.866 -2.2647 -0.7502 -0.4822 27982TIP3 H240521 1.804 10.676 1.726 2.0993 -1.5884 -0.6327 27983TIP3 OH240522 1.126 4.882 12.207 0.2492 -0.2358 0.0978 27983TIP3 H140523 1.114 4.891 12.112 2.9340 -1.3700 -0.4444 27983TIP3 H240524 1.092 4.795 12.227 -0.6964 0.1659 0.2750 27984TIP3 OH240525 10.433 11.586 9.889 -0.0068 0.1393 -0.4595 27984TIP3 H140526 10.437 11.680 9.907 0.9079 -0.2242 1.4962 27984TIP3 H240527 10.396 11.548 9.968 -1.1422 -1.1072 -1.5369 27985TIP3 OH240528 7.355 8.177 12.884 0.6490 0.0725 0.6254 27985TIP3 H140529 7.286 8.241 12.903 -1.0840 -1.3139 -0.5949 27985TIP3 H240530 7.308 8.095 12.871 2.8348 -1.6740 2.7835 27986TIP3 OH240531 3.076 0.792 12.087 -0.0693 0.1591 -0.3828 27986TIP3 H140532 3.072 0.710 12.037 -2.6633 0.7752 -1.3780 27986TIP3 H240533 3.026 0.774 12.166 0.4702 0.4077 0.0164 27987TIP3 OH240534 1.961 3.052 13.477 -0.0224 -0.2621 0.0698 27987TIP3 H140535 2.029 3.095 13.424 -0.5967 2.5515 1.4280 27987TIP3 H240536 1.879 3.081 13.437 -0.4468 -0.2288 0.9591 27988TIP3 OH240537 9.370 11.191 11.313 -0.0707 -0.0014 0.2019 27988TIP3 H140538 9.281 11.224 11.319 -0.9443 -2.0204 -0.7920 27988TIP3 H240539 9.416 11.256 11.260 -1.4578 0.1613 -0.8547 27989TIP3 OH240540 11.165 5.653 3.178 0.6186 0.0114 0.9013 27989TIP3 H140541 11.189 5.563 3.157 1.9930 0.5736 -0.0509 27989TIP3 H240542 11.198 5.667 3.267 1.2465 -0.1418 0.6978 27990TIP3 OH240543 5.791 6.357 2.411 0.0725 0.0139 0.4544 27990TIP3 H140544 5.730 6.344 2.338 0.6515 -0.1913 0.0019 27990TIP3 H240545 5.758 6.299 2.480 -0.0331 -0.3784 0.0776 27991TIP3 OH240546 3.872 8.004 0.296 -0.3407 -0.4375 0.1796 27991TIP3 H140547 3.779 8.010 0.278 -0.1992 -1.4977 -1.0753 27991TIP3 H240548 3.912 8.068 0.237 -0.2453 -0.1506 0.5496 27992TIP3 OH240549 5.727 1.373 4.344 0.2798 -0.6281 -0.1816 27992TIP3 H140550 5.647 1.349 4.391 0.5811 -0.5364 0.3805 27992TIP3 H240551 5.749 1.460 4.377 -0.9667 0.6309 -2.4126 27993TIP3 OH240552 4.470 0.287 0.718 1.0643 -0.6266 -0.1544 27993TIP3 H140553 4.464 0.361 0.659 0.6397 -0.2251 0.3816 27993TIP3 H240554 4.456 0.324 0.805 -0.6586 -1.5464 -0.0095 27994TIP3 OH240555 2.965 1.256 12.373 0.5253 -0.1745 0.2084 27994TIP3 H140556 2.967 1.260 12.277 1.0214 0.0453 0.2243 27994TIP3 H240557 2.890 1.200 12.393 1.3103 -1.4860 -0.3456 27995TIP3 OH240558 6.008 6.453 2.677 0.4178 0.1117 0.2370 27995TIP3 H140559 6.027 6.517 2.745 -0.4532 0.0904 0.5124 27995TIP3 H240560 5.938 6.493 2.625 0.7240 -0.0873 -0.3470 27996TIP3 OH240561 8.094 3.215 3.232 0.6246 0.1180 -0.1021 27996TIP3 H140562 8.086 3.310 3.225 -0.2325 0.0591 -0.0544 27996TIP3 H240563 8.029 3.191 3.298 1.0480 -0.4753 0.1068 27997TIP3 OH240564 4.840 5.874 4.381 0.1071 -0.2521 0.3055 27997TIP3 H140565 4.835 5.821 4.301 -2.1728 1.0756 -0.5143 27997TIP3 H240566 4.880 5.956 4.353 -2.4219 0.9639 0.0076 27998TIP3 OH240567 2.659 3.007 4.594 0.0964 -0.2727 0.0156 27998TIP3 H140568 2.612 3.023 4.512 -0.3943 1.8776 0.6573 27998TIP3 H240569 2.644 2.914 4.613 1.1556 -1.1656 -2.8666 27999TIP3 OH240570 7.924 3.697 1.867 0.2559 0.2250 0.3296 27999TIP3 H140571 7.919 3.723 1.775 -2.1047 -1.3617 -0.1116 27999TIP3 H240572 7.837 3.716 1.901 0.7908 -0.1525 1.9756 28000TIP3 OH240573 1.752 9.969 12.802 -0.3073 -0.2283 -0.4040 28000TIP3 H140574 1.827 9.965 12.742 -1.2759 -0.2796 -1.6538 28000TIP3 H240575 1.790 9.995 12.886 1.4818 -2.6425 -0.3502 28001TIP3 OH240576 11.062 0.029 13.363 0.2269 0.4930 -0.0376 28001TIP3 H140577 11.098 -0.047 13.319 -0.4572 -0.0723 0.3536 28001TIP3 H240578 10.969 0.029 13.340 -0.1346 0.2092 1.3375 28002TIP3 OH240579 4.544 5.293 10.875 -0.6983 -0.1585 -0.4634 28002TIP3 H140580 4.542 5.252 10.789 -0.0007 -1.2209 0.0074 28002TIP3 H240581 4.589 5.377 10.861 0.8445 -1.0143 -0.8680 28003TIP3 OH240582 2.157 3.466 12.485 0.3124 -0.1756 0.5369 28003TIP3 H140583 2.089 3.416 12.441 0.0723 0.8216 -0.2833 28003TIP3 H240584 2.109 3.535 12.532 0.5991 -0.9594 2.0209 28004TIP3 OH240585 6.821 0.612 3.611 -0.0397 -0.2838 -0.4150 28004TIP3 H140586 6.814 0.539 3.673 0.5194 0.3506 0.4268 28004TIP3 H240587 6.782 0.687 3.658 1.0799 0.3849 -0.5240 28005TIP3 OH240588 9.219 4.330 13.463 -0.3994 -0.3130 0.5339 28005TIP3 H140589 9.290 4.381 13.502 -0.7260 0.0265 0.6983 28005TIP3 H240590 9.255 4.297 13.381 -0.4092 0.8083 0.0543 28006TIP3 OH240591 2.087 8.630 2.801 -0.2244 -0.3712 0.6862 28006TIP3 H140592 2.169 8.588 2.827 0.1803 0.6553 1.1146 28006TIP3 H240593 2.065 8.589 2.717 0.1419 -1.4299 1.0819 28007TIP3 OH240594 4.845 0.330 1.973 0.1811 -0.6133 -0.7822 28007TIP3 H140595 4.842 0.425 1.981 -0.6974 -0.6843 -0.0556 28007TIP3 H240596 4.789 0.299 2.044 -1.0443 -1.6178 -2.1304 28008TIP3 OH240597 11.072 0.769 3.879 0.3435 0.8210 0.4538 28008TIP3 H140598 11.014 0.843 3.896 0.2150 0.7320 0.4108 28008TIP3 H240599 11.150 0.807 3.840 -0.4656 0.7519 -1.3133 28009TIP3 OH240600 11.313 0.908 0.291 -0.8594 -0.4885 -0.5348 28009TIP3 H140601 11.292 0.917 0.198 -2.3990 0.3992 -0.1210 28009TIP3 H240602 11.372 0.981 0.310 -2.7250 1.0001 -0.2267 28010TIP3 OH240603 7.379 1.339 11.871 0.3911 0.8267 -0.1201 28010TIP3 H140604 7.408 1.265 11.924 -0.2291 1.0172 0.5096 28010TIP3 H240605 7.311 1.304 11.815 1.6870 0.4139 -1.4894 28011TIP3 OH240606 6.518 10.071 0.352 -0.2072 -0.2127 -1.0195 28011TIP3 H140607 6.442 10.123 0.326 1.8254 3.7929 0.1615 28011TIP3 H240608 6.492 10.032 0.435 -0.9059 1.5277 -0.3592 28012TIP3 OH240609 8.220 1.925 3.919 -0.1507 -0.0331 0.6029 28012TIP3 H140610 8.199 2.010 3.959 2.4727 0.2120 1.6641 28012TIP3 H240611 8.314 1.930 3.902 -0.4168 -1.7629 -1.8041 28013TIP3 OH240612 3.407 6.444 10.114 -0.2420 -0.2370 0.5180 28013TIP3 H140613 3.390 6.482 10.200 -0.5439 -0.9402 0.7756 28013TIP3 H240614 3.493 6.404 10.121 0.8946 1.8943 -0.2921 28014TIP3 OH240615 10.350 2.742 3.623 -0.4118 -0.4757 -0.2198 28014TIP3 H140616 10.307 2.658 3.639 -1.1232 -0.1465 -0.3393 28014TIP3 H240617 10.443 2.721 3.614 -0.6517 -1.3272 -0.8195 28015TIP3 OH240618 3.167 3.995 4.718 -0.7519 -0.2029 -0.4290 28015TIP3 H140619 3.075 4.018 4.730 -1.1298 -0.3957 -2.5104 28015TIP3 H240620 3.171 3.901 4.734 -1.0719 -0.3277 -1.0690 28016TIP3 OH240621 2.312 3.696 0.537 0.0892 0.1696 -0.1830 28016TIP3 H140622 2.366 3.638 0.484 -0.0934 0.2870 -0.4983 28016TIP3 H240623 2.312 3.655 0.624 0.1527 -0.1800 -0.3432 28017TIP3 OH240624 0.996 8.728 10.638 -0.5207 0.4609 -0.3707 28017TIP3 H140625 0.990 8.684 10.723 -0.1648 -0.0277 -0.5884 28017TIP3 H240626 0.987 8.821 10.657 -0.2296 0.3664 0.2299 28018TIP3 OH240627 9.028 5.722 0.970 1.1206 0.6398 0.2555 28018TIP3 H140628 8.989 5.640 1.000 -1.5685 1.5350 -0.5368 28018TIP3 H240629 9.113 5.697 0.935 0.5634 -1.7270 0.4583 28019TIP3 OH240630 7.535 3.228 2.230 -0.1060 -0.0829 -0.2904 28019TIP3 H140631 7.595 3.164 2.192 0.3849 0.4145 -0.3576 28019TIP3 H240632 7.489 3.266 2.155 -0.1235 -0.0753 -0.2758 28020TIP3 OH240633 6.954 7.208 9.170 -0.0566 -0.4039 0.5463 28020TIP3 H140634 6.953 7.282 9.231 -1.1245 -1.1617 1.4803 28020TIP3 H240635 7.010 7.238 9.098 0.9278 0.6552 1.6955 28021TIP3 OH240636 9.470 3.229 10.857 0.0296 0.3553 0.1284 28021TIP3 H140637 9.481 3.138 10.829 -0.1177 0.6236 -0.8394 28021TIP3 H240638 9.555 3.270 10.839 -0.1458 0.5937 -0.1592 28022TIP3 OH240639 3.307 0.345 1.469 -0.4088 0.4624 0.5797 28022TIP3 H140640 3.285 0.436 1.493 -0.6324 0.6375 -0.2632 28022TIP3 H240641 3.346 0.309 1.548 -1.3755 0.9438 1.3066 28023TIP3 OH240642 10.104 3.275 3.949 -0.6241 0.0271 -0.4080 28023TIP3 H140643 10.068 3.282 3.861 0.0900 -0.0085 -0.7094 28023TIP3 H240644 10.189 3.233 3.937 -1.4522 -2.0671 0.5210 28024TIP3 OH240645 10.751 8.292 11.566 1.1324 0.2349 0.3406 28024TIP3 H140646 10.701 8.373 11.570 1.0259 0.2718 -1.1114 28024TIP3 H240647 10.725 8.244 11.644 1.0518 1.5035 1.1246 28025TIP3 OH240648 0.097 11.520 4.122 -0.1903 0.4381 -0.1127 28025TIP3 H140649 0.046 11.602 4.126 2.3567 2.2534 -1.7930 28025TIP3 H240650 0.068 11.478 4.042 -1.1826 -0.1478 0.5247 28026TIP3 OH240651 9.227 7.293 0.796 -0.1438 -0.4115 0.1905 28026TIP3 H140652 9.189 7.342 0.723 0.3864 0.3126 0.3889 28026TIP3 H240653 9.164 7.223 0.813 -0.4734 -0.3458 -0.6916 28027TIP3 OH240654 7.601 0.034 10.690 0.6345 0.0999 -0.2796 28027TIP3 H140655 7.628 0.125 10.708 0.5699 0.5103 -2.0408 28027TIP3 H240656 7.653 0.009 10.614 1.3460 -1.7134 0.7320 28028TIP3 OH240657 10.357 11.423 2.506 0.1363 -0.5503 -0.0401 28028TIP3 H140658 10.314 11.378 2.579 1.8340 -1.0953 0.6768 28028TIP3 H240659 10.303 11.404 2.430 -0.6162 -1.6009 0.7313 28029TIP3 OH240660 5.618 4.814 1.759 0.3613 0.4445 0.0964 28029TIP3 H140661 5.646 4.814 1.668 0.2351 1.3707 0.0440 28029TIP3 H240662 5.698 4.828 1.809 0.3119 0.8209 0.0738 28030TIP3 OH240663 6.001 7.596 1.710 0.1814 -0.5364 0.3960 28030TIP3 H140664 5.919 7.579 1.664 -1.1965 0.2208 2.4243 28030TIP3 H240665 5.997 7.538 1.786 0.7853 0.6203 1.3313 28031TIP3 OH240666 9.587 6.679 0.871 -0.8780 -0.1993 -0.3173 28031TIP3 H140667 9.571 6.708 0.781 -0.7917 -0.2110 -0.3373 28031TIP3 H240668 9.591 6.760 0.921 0.0269 -0.1264 -0.4831 28032TIP3 OH240669 1.601 11.602 12.424 -0.8928 0.4168 0.1561 28032TIP3 H140670 1.666 11.541 12.388 -2.0217 0.9038 -3.0743 28032TIP3 H240671 1.637 11.630 12.508 1.7206 -1.3740 -0.2587 28033TIP3 OH240672 3.421 6.130 2.257 -0.4671 0.7124 -0.3379 28033TIP3 H140673 3.372 6.159 2.334 0.5907 0.7864 0.3297 28033TIP3 H240674 3.489 6.198 2.245 0.2701 -0.0322 -0.4663 28034TIP3 OH240675 4.138 0.764 12.700 0.7375 -0.2498 -0.7085 28034TIP3 H140676 4.189 0.783 12.621 1.2768 -1.4342 -0.6655 28034TIP3 H240677 4.047 0.777 12.674 0.9767 0.4745 -1.1990 28035TIP3 OH240678 3.157 9.924 2.386 0.1446 -0.3065 -0.4672 28035TIP3 H140679 3.077 9.973 2.366 -0.8316 -2.2497 -1.6099 28035TIP3 H240680 3.219 9.948 2.317 0.2852 0.5918 -0.0381 28036TIP3 OH240681 10.739 1.760 13.004 -0.0823 0.0561 0.6569 28036TIP3 H140682 10.769 1.841 12.963 0.4625 -0.3799 0.1731 28036TIP3 H240683 10.731 1.698 12.931 0.8661 -0.7256 1.1817 28037TIP3 OH240684 1.802 0.260 3.504 0.1997 -0.2694 -0.9016 28037TIP3 H140685 1.810 0.320 3.577 -0.4139 -1.5328 0.2617 28037TIP3 H240686 1.892 0.232 3.486 0.3065 -0.3324 -0.2886 28038TIP3 OH240687 10.840 11.349 0.117 0.2975 0.3400 -0.0428 28038TIP3 H140688 10.751 11.330 0.088 -0.0696 0.2045 1.1537 28038TIP3 H240689 10.888 11.366 0.035 -0.6686 -0.1892 -0.7437 28039TIP3 OH240690 3.916 4.646 1.122 0.3225 0.0384 0.5931 28039TIP3 H140691 3.974 4.680 1.054 -0.0356 -0.1058 0.2124 28039TIP3 H240692 3.832 4.689 1.106 0.5198 0.8500 1.6228 28040TIP3 OH240693 3.400 1.592 3.355 0.2707 -0.5916 0.9562 28040TIP3 H140694 3.317 1.563 3.392 0.5500 -2.6637 0.0619 28040TIP3 H240695 3.448 1.512 3.336 1.3437 0.4510 -1.1245 28041TIP3 OH240696 6.096 10.630 12.570 -0.4129 0.5949 0.4679 28041TIP3 H140697 6.124 10.718 12.545 -0.2729 0.9163 1.7198 28041TIP3 H240698 6.178 10.581 12.580 -0.4870 0.3419 -0.1341 28042TIP3 OH240699 6.966 4.718 3.573 -0.8150 0.2460 -0.4380 28042TIP3 H140700 7.029 4.743 3.506 -2.0090 0.3281 -1.5898 28042TIP3 H240701 6.926 4.801 3.600 -0.9343 0.1292 -0.2553 28043TIP3 OH240702 9.720 7.080 3.247 0.8548 0.2534 -0.0420 28043TIP3 H140703 9.748 7.151 3.305 1.7594 -1.1335 1.2843 28043TIP3 H240704 9.711 7.004 3.305 1.9065 -1.2267 -1.7323 28044TIP3 OH240705 6.567 5.630 0.278 -0.4072 0.4996 -0.2228 28044TIP3 H140706 6.492 5.585 0.316 0.3910 0.0534 0.9008 28044TIP3 H240707 6.604 5.569 0.215 -1.2705 0.9227 -1.1559 28045TIP3 OH240708 9.114 5.282 2.133 0.0148 0.4482 0.1492 28045TIP3 H140709 9.111 5.363 2.083 -0.4062 0.6199 0.4397 28045TIP3 H240710 9.168 5.223 2.081 0.7942 1.0959 0.2064 28046TIP3 OH240711 9.779 1.251 11.859 0.5602 0.3647 0.6505 28046TIP3 H140712 9.775 1.205 11.775 -1.0907 -0.5769 1.2054 28046TIP3 H240713 9.812 1.339 11.836 1.2204 -0.2170 -0.7982 28047TIP3 OH240714 2.375 3.056 13.229 -0.3780 -0.8732 0.1101 28047TIP3 H140715 2.376 2.973 13.181 0.3578 -2.8174 3.1687 28047TIP3 H240716 2.421 3.118 13.172 1.0584 -3.1674 -1.3930 28048TIP3 OH240717 6.805 7.077 0.132 0.5832 0.6045 0.3824 28048TIP3 H140718 6.755 7.117 0.203 0.2432 1.4930 -0.3404 28048TIP3 H240719 6.807 6.983 0.153 -1.2752 0.5597 0.4961 28049TIP3 OH240720 6.640 7.869 4.710 0.0927 0.1390 0.4884 28049TIP3 H140721 6.634 7.802 4.779 0.1981 -1.8033 -1.2737 28049TIP3 H240722 6.733 7.885 4.700 0.0639 0.6482 0.9645 28050TIP3 OH240723 8.173 3.802 1.621 -0.0426 0.5714 -0.1947 28050TIP3 H140724 8.255 3.809 1.573 0.2008 1.8454 0.3536 28050TIP3 H240725 8.197 3.817 1.712 -0.9262 1.3941 -0.0765 28051TIP3 OH240726 1.506 9.448 1.286 0.0102 0.2569 -0.4731 28051TIP3 H140727 1.423 9.439 1.239 -0.0228 -2.2014 -0.0915 28051TIP3 H240728 1.573 9.432 1.219 0.0531 -0.5025 -0.2613 28052TIP3 OH240729 3.631 1.559 10.715 0.2218 -0.1904 0.3425 28052TIP3 H140730 3.557 1.551 10.775 0.2622 1.3476 0.6450 28052TIP3 H240731 3.592 1.577 10.630 0.2032 -0.8986 0.2038 28053TIP3 OH240732 1.036 2.226 0.802 0.3276 0.2695 0.7001 28053TIP3 H140733 0.960 2.262 0.756 1.2159 1.1710 -0.0961 28053TIP3 H240734 0.999 2.162 0.863 -1.0445 0.5193 0.1563 28054TIP3 OH240735 7.984 8.406 3.542 -0.7065 0.6093 -0.2691 28054TIP3 H140736 8.009 8.414 3.450 -0.0808 0.8300 -0.0830 28054TIP3 H240737 7.926 8.330 3.545 -1.8488 1.4140 -1.0721 28055TIP3 OH240738 11.063 4.946 1.735 0.0756 -0.4412 -0.0516 28055TIP3 H140739 11.003 5.016 1.760 0.7931 0.3828 -0.5838 28055TIP3 H240740 11.110 4.980 1.659 2.0261 -0.6009 1.0179 28056TIP3 OH240741 11.138 1.707 0.047 0.1417 -0.3581 -0.1645 28056TIP3 H140742 11.043 1.716 0.042 0.0609 -1.2632 -0.4100 28056TIP3 H240743 11.160 1.738 0.134 -0.1994 1.2219 -0.5963 28057TIP3 OH240744 3.505 9.289 11.202 -0.7356 -0.3444 -0.1900 28057TIP3 H140745 3.533 9.330 11.284 2.2134 1.7232 -2.0292 28057TIP3 H240746 3.412 9.310 11.195 -0.3848 2.0962 1.2042 28058TIP3 OH240747 9.883 3.577 1.242 -0.0119 0.2705 -0.0915 28058TIP3 H140748 9.804 3.606 1.286 0.6255 0.5563 0.9181 28058TIP3 H240749 9.870 3.483 1.229 -0.3061 0.2194 0.5357 28059TIP3 OH240750 3.149 10.883 1.083 0.5659 0.8418 0.6502 28059TIP3 H140751 3.067 10.839 1.104 0.3375 1.0086 0.1318 28059TIP3 H240752 3.149 10.890 0.988 1.9990 -0.7007 0.5028 28060TIP3 OH240753 9.834 4.530 3.529 0.3253 -0.2452 -0.3641 28060TIP3 H140754 9.888 4.601 3.496 0.9261 -0.3020 0.4760 28060TIP3 H240755 9.876 4.450 3.497 -0.4633 -0.2455 -1.4818 28061TIP3 OH240756 8.749 1.129 11.689 -0.1141 0.0771 0.0995 28061TIP3 H140757 8.758 1.102 11.780 0.3871 0.1711 0.0806 28061TIP3 H240758 8.787 1.217 11.686 0.7332 -0.2909 -0.3876 28062TIP3 OH240759 5.376 5.083 2.323 0.5310 -0.3266 -0.1933 28062TIP3 H140760 5.353 5.173 2.346 0.9422 -0.1292 -0.5583 28062TIP3 H240761 5.368 5.035 2.406 0.6864 0.1188 0.0843 28063TIP3 OH240762 5.005 3.789 3.512 -0.1217 0.0717 0.1945 28063TIP3 H140763 5.000 3.726 3.440 -0.8536 1.3552 -0.9279 28063TIP3 H240764 4.917 3.789 3.550 0.6604 -1.7878 2.2148 28064TIP3 OH240765 8.828 6.120 0.659 -0.4290 -0.1852 0.0649 28064TIP3 H140766 8.894 6.188 0.647 0.2644 -0.8970 -0.2721 28064TIP3 H240767 8.869 6.041 0.623 -1.0003 -0.8953 0.9419 28065TIP3 OH240768 9.858 6.143 9.819 -0.3882 0.4497 -0.1429 28065TIP3 H140769 9.951 6.142 9.840 -0.4966 -0.9718 0.3701 28065TIP3 H240770 9.846 6.069 9.758 -0.9940 1.3242 -1.1274 28066TIP3 OH240771 1.927 6.418 10.186 0.1660 -0.4910 0.0009 28066TIP3 H140772 1.842 6.462 10.187 0.6236 0.4466 1.8021 28066TIP3 H240773 1.968 6.443 10.269 2.1276 -1.0603 -0.7360 28067TIP3 OH240774 8.336 6.699 4.141 0.2660 -0.3658 0.3333 28067TIP3 H140775 8.283 6.724 4.065 -0.4705 1.7811 1.4863 28067TIP3 H240776 8.426 6.708 4.111 -0.0074 -1.0425 -0.7339 28068TIP3 OH240777 6.948 10.585 2.352 -0.8235 0.3263 -0.2173 28068TIP3 H140778 6.952 10.490 2.362 0.7333 0.1579 -1.8847 28068TIP3 H240779 6.911 10.598 2.264 -1.3855 1.2798 0.1505 28069TIP3 OH240780 6.566 11.057 1.625 -0.1394 -0.1070 -0.0245 28069TIP3 H140781 6.542 11.053 1.533 1.7440 -0.0992 -0.5575 28069TIP3 H240782 6.535 10.974 1.662 -1.7196 0.2755 -0.4195 28070TIP3 OH240783 6.856 8.215 1.743 0.3496 0.1130 0.2999 28070TIP3 H140784 6.884 8.299 1.779 -0.1699 0.2972 0.2859 28070TIP3 H240785 6.825 8.236 1.655 0.5330 -0.1488 0.1709 28071TIP3 OH240786 10.615 2.130 0.917 0.0239 -0.1917 0.1852 28071TIP3 H140787 10.608 2.190 0.991 -0.0416 0.3862 -0.2769 28071TIP3 H240788 10.542 2.070 0.927 0.3319 -0.4617 0.8824 28072TIP3 OH240789 2.599 10.654 2.586 -0.2249 -0.1272 0.2790 28072TIP3 H140790 2.599 10.560 2.602 1.1583 -0.6925 -2.3998 28072TIP3 H240791 2.519 10.670 2.535 1.3910 -0.7121 -2.7150 28073TIP3 OH240792 0.968 6.986 13.083 1.0053 -0.0054 0.0314 28073TIP3 H140793 1.054 6.945 13.074 0.7120 -0.7853 0.5963 28073TIP3 H240794 0.946 6.974 13.176 0.0056 -0.4173 -0.2405 28074TIP3 OH240795 0.114 8.941 4.058 0.1140 -0.2306 -0.4154 28074TIP3 H140796 0.151 9.029 4.065 0.1323 -0.0672 -2.0624 28074TIP3 H240797 0.019 8.955 4.052 -0.0054 -0.4399 0.7288 28075TIP3 OH240798 0.168 10.914 12.127 -0.1001 0.7866 -0.2703 28075TIP3 H140799 0.261 10.911 12.151 -0.4777 -0.4530 1.1595 28075TIP3 H240800 0.152 11.006 12.105 0.5502 1.9031 3.3583 28076TIP3 OH240801 7.750 7.617 3.311 0.1378 0.0126 -0.3793 28076TIP3 H140802 7.669 7.571 3.290 0.5090 -0.4494 -0.8395 28076TIP3 H240803 7.816 7.577 3.254 0.7748 0.0869 0.2830 28077TIP3 OH240804 10.468 4.090 0.854 0.2406 -0.0381 0.2527 28077TIP3 H140805 10.452 4.083 0.948 0.1782 -2.6581 0.1038 28077TIP3 H240806 10.401 4.036 0.814 0.8537 0.2883 -1.2625 28078TIP3 OH240807 7.706 1.635 2.066 0.7876 0.1423 -0.1763 28078TIP3 H140808 7.715 1.540 2.056 -0.7612 0.0393 -0.7843 28078TIP3 H240809 7.659 1.646 2.148 -0.1179 0.3144 -0.7080 28079TIP3 OH240810 2.308 10.664 4.722 0.0210 -0.2768 -0.5590 28079TIP3 H140811 2.319 10.749 4.766 1.4023 -1.1577 0.9323 28079TIP3 H240812 2.281 10.605 4.792 1.5315 -1.5800 -1.0369 28080TIP3 OH240813 10.232 6.928 3.675 0.4825 0.2212 -0.8581 28080TIP3 H140814 10.234 6.844 3.720 0.9982 0.7301 0.1036 28080TIP3 H240815 10.143 6.960 3.688 -0.1227 -0.7313 -2.3404 28081TIP3 OH240816 8.044 9.377 3.716 0.2627 0.0715 -0.3228 28081TIP3 H140817 8.118 9.403 3.772 -0.9799 -0.0128 1.4410 28081TIP3 H240818 8.056 9.428 3.636 0.7933 2.1040 0.9630 28082TIP3 OH240819 4.455 2.849 10.584 -0.4928 -0.5608 -0.1385 28082TIP3 H140820 4.374 2.799 10.590 -0.7590 0.0339 1.9544 28082TIP3 H240821 4.492 2.847 10.672 1.5310 -0.3928 -0.9198 28083TIP3 OH240822 0.982 7.406 3.155 0.0473 -0.1015 0.1055 28083TIP3 H140823 0.991 7.386 3.248 -0.9295 -1.0296 0.0177 28083TIP3 H240824 0.890 7.429 3.144 0.1214 -0.1506 -0.6593 28084TIP3 OH240825 6.373 7.151 4.246 0.1158 0.4892 -0.4502 28084TIP3 H140826 6.344 7.187 4.329 -1.4669 0.7072 -1.0698 28084TIP3 H240827 6.434 7.081 4.270 -0.3126 0.5449 0.8789 28085TIP3 OH240828 6.898 1.162 11.804 0.4725 0.4558 0.1001 28085TIP3 H140829 6.933 1.079 11.772 -3.7485 -0.9751 -1.4862 28085TIP3 H240830 6.950 1.229 11.758 -0.4026 -1.4718 -4.1693 28086TIP3 OH240831 4.195 5.604 1.654 -0.3559 -0.1814 -0.1525 28086TIP3 H140832 4.150 5.686 1.674 -0.0833 -0.1501 0.3670 28086TIP3 H240833 4.239 5.621 1.571 -1.1828 -0.1695 -0.5966 28087TIP3 OH240834 9.680 0.429 4.537 0.2456 -0.2120 -0.1232 28087TIP3 H140835 9.629 0.490 4.589 0.2209 1.7247 -2.2797 28087TIP3 H240836 9.760 0.414 4.589 -0.5932 0.0979 1.3084 28088TIP3 OH240837 2.925 6.497 12.971 -1.0748 0.1271 -0.3018 28088TIP3 H140838 2.897 6.515 12.882 -3.3582 0.2649 0.3810 28088TIP3 H240839 2.873 6.556 13.025 1.9894 1.8751 1.0645 28089TIP3 OH240840 0.640 6.595 2.223 0.5408 0.3691 -0.0547 28089TIP3 H140841 0.565 6.536 2.221 1.1974 -0.6751 2.3468 28089TIP3 H240842 0.700 6.561 2.157 0.1727 -0.6330 0.1127 28090TIP3 OH240843 9.378 3.828 1.095 -0.0978 -0.6628 -0.3991 28090TIP3 H140844 9.405 3.745 1.057 0.6492 -0.9040 0.6128 28090TIP3 H240845 9.286 3.837 1.071 -0.2141 -1.8393 -0.4209 28091TIP3 OH240846 0.947 1.090 2.647 -0.4708 0.4942 0.3079 28091TIP3 H140847 0.942 0.998 2.622 -1.8670 0.5259 0.4129 28091TIP3 H240848 1.006 1.129 2.582 -1.5947 -0.0311 -1.0666 28092TIP3 OH240849 6.561 0.532 12.080 -0.2158 -0.5879 0.3938 28092TIP3 H140850 6.515 0.614 12.062 0.6857 -0.3294 -0.9027 28092TIP3 H240851 6.585 0.537 12.173 2.8358 2.2665 -0.3616 28093TIP3 OH240852 0.424 4.306 4.379 -0.5920 0.6674 -0.1680 28093TIP3 H140853 0.498 4.341 4.331 -0.7992 0.4589 -0.6533 28093TIP3 H240854 0.394 4.378 4.434 0.1647 0.6535 0.2776 28094TIP3 OH240855 9.687 0.752 3.189 0.1798 0.0036 -0.0310 28094TIP3 H140856 9.699 0.823 3.127 -0.9276 -0.6539 -1.0465 28094TIP3 H240857 9.722 0.675 3.144 -1.2029 -0.5975 -0.1303 28095TIP3 OH240858 9.826 7.225 13.482 -0.4688 0.0314 -0.1286 28095TIP3 H140859 9.809 7.250 13.573 -1.8294 -0.1757 -0.2960 28095TIP3 H240860 9.858 7.135 13.488 1.0492 0.5650 0.2333 28096TIP3 OH240861 8.960 7.426 2.580 -0.3685 -0.0306 -0.0539 28096TIP3 H140862 8.972 7.471 2.496 -0.9217 -0.9682 -0.6530 28096TIP3 H240863 8.910 7.347 2.558 -2.8342 0.9862 1.5323 28097TIP3 OH240864 6.138 9.049 11.973 -0.4644 0.3905 -0.1765 28097TIP3 H140865 6.166 9.104 11.899 -1.4140 1.4528 0.2137 28097TIP3 H240866 6.043 9.060 11.976 -0.5813 -0.7020 0.3821 28098TIP3 OH240867 5.306 5.001 10.964 0.1149 1.1589 0.2098 28098TIP3 H140868 5.218 4.988 10.998 -0.3054 -1.0722 -1.4677 28098TIP3 H240869 5.363 4.996 11.041 -0.9751 -1.0152 0.9382 28099TIP3 OH240870 10.159 5.085 1.402 0.4707 -0.2402 -0.6414 28099TIP3 H140871 10.176 5.050 1.315 1.3833 0.1380 -0.6249 28099TIP3 H240872 10.143 5.008 1.457 -1.9276 -0.4189 -1.4874 28100TIP3 OH240873 2.692 9.025 0.322 0.0986 -0.2697 -0.8096 28100TIP3 H140874 2.708 9.064 0.408 0.7060 0.1532 -1.1054 28100TIP3 H240875 2.741 8.943 0.322 0.1748 -0.2240 -0.7860 28101TIP3 OH240876 6.198 7.643 4.751 -0.3872 -0.4874 0.2731 28101TIP3 H140877 6.189 7.651 4.656 -1.5317 -3.3648 0.0477 28101TIP3 H240878 6.112 7.665 4.785 -0.6941 -1.7959 0.4002 28102TIP3 OH240879 3.567 4.687 1.385 -0.5307 0.0331 -0.4129 28102TIP3 H140880 3.487 4.638 1.367 0.5303 -1.3149 -1.7291 28102TIP3 H240881 3.559 4.766 1.331 -1.1195 0.0779 -0.2667 28103TIP3 OH240882 0.513 3.250 11.607 0.4320 0.0973 0.1436 28103TIP3 H140883 0.578 3.242 11.537 0.6174 1.1021 0.1879 28103TIP3 H240884 0.531 3.335 11.647 -2.3970 1.5571 -1.3878 28104TIP3 OH240885 4.675 1.608 12.557 0.3649 0.3143 0.0405 28104TIP3 H140886 4.744 1.674 12.562 1.0433 -0.4222 0.6029 28104TIP3 H240887 4.655 1.588 12.649 -0.3085 0.2246 -0.1233 28105TIP3 OH240888 11.136 6.602 2.699 -0.4180 0.5307 0.4381 28105TIP3 H140889 11.124 6.507 2.709 -0.9055 0.6793 1.5094 28105TIP3 H240890 11.227 6.618 2.724 -0.8089 0.5235 2.0007 28106TIP3 OH240891 10.781 2.068 12.204 0.0403 -0.2090 -0.4417 28106TIP3 H140892 10.781 2.158 12.174 0.9576 -0.1832 -0.4011 28106TIP3 H240893 10.689 2.046 12.216 -0.1614 1.0970 0.6807 28107TIP3 OH240894 2.324 1.518 0.980 -0.5530 -0.9459 0.1079 28107TIP3 H140895 2.258 1.459 1.019 -1.6374 1.0920 1.5648 28107TIP3 H240896 2.319 1.597 1.033 2.0375 -0.1296 -0.7329 28108TIP3 OH240897 7.724 3.823 2.471 -0.4958 -1.0999 0.5610 28108TIP3 H140898 7.739 3.900 2.416 -0.9771 0.0403 1.9550 28108TIP3 H240899 7.689 3.757 2.412 0.4703 -0.4477 -0.7844 28109TIP3 OH240900 2.795 10.746 0.185 0.6760 0.2380 0.6175 28109TIP3 H140901 2.767 10.819 0.239 -0.4712 -0.7308 1.3869 28109TIP3 H240902 2.800 10.672 0.246 -1.4002 -1.0723 -0.6823 28110TIP3 OH240903 2.248 0.075 4.814 0.2778 0.5243 -0.6921 28110TIP3 H140904 2.267 0.127 4.892 0.6231 2.4929 -1.9939 28110TIP3 H240905 2.181 0.125 4.767 -1.3601 -1.5965 -0.7515 28111TIP3 OH240906 2.166 11.194 5.269 -0.0712 -0.0102 0.7161 28111TIP3 H140907 2.197 11.170 5.181 -1.1265 -1.3378 0.6775 28111TIP3 H240908 2.095 11.133 5.286 0.5925 -0.2520 2.8194 28112TIP3 OH240909 3.402 6.048 13.511 -0.3518 -0.2450 -1.0927 28112TIP3 H140910 3.462 6.111 13.550 -0.6333 -0.3782 -0.4348 28112TIP3 H240911 3.347 6.019 13.583 0.8646 -2.5180 -0.9593 28113TIP3 OH240912 8.865 9.885 3.097 -0.7872 -0.8584 -0.6999 28113TIP3 H140913 8.947 9.853 3.062 -0.5001 -0.7238 -0.1676 28113TIP3 H240914 8.854 9.838 3.180 0.0647 0.9907 0.5164 28114TIP3 OH240915 2.384 7.796 3.074 -0.5025 -0.3132 0.3117 28114TIP3 H140916 2.417 7.713 3.039 -0.9767 0.1953 -1.4294 28114TIP3 H240917 2.462 7.850 3.086 -0.1887 -1.0025 1.4909 28115TIP3 OH240918 6.352 3.452 2.940 -0.2339 -0.0302 0.0405 28115TIP3 H140919 6.299 3.470 3.018 -0.0255 0.3409 0.0993 28115TIP3 H240920 6.313 3.373 2.903 -0.7748 0.1858 0.1329 28116TIP3 OH240921 0.632 3.152 1.148 -0.0065 0.4063 -0.1921 28116TIP3 H140922 0.634 3.057 1.138 -1.4353 0.3418 -0.1278 28116TIP3 H240923 0.671 3.186 1.068 -1.0171 -0.2235 -0.9643 28117TIP3 OH240924 8.375 4.313 3.073 -0.0299 0.1655 -0.2730 28117TIP3 H140925 8.382 4.406 3.050 -0.6908 0.3294 0.1645 28117TIP3 H240926 8.311 4.278 3.011 -0.4357 0.1987 0.1244 28118TIP3 OH240927 11.124 0.353 1.177 -0.3714 0.9481 0.0929 28118TIP3 H140928 11.206 0.402 1.168 1.1038 -1.3897 0.0574 28118TIP3 H240929 11.070 0.384 1.105 1.4022 0.9034 -1.3241 28119TIP3 OH240930 11.414 9.096 12.521 0.0963 0.9617 -0.5264 28119TIP3 H140931 11.386 9.091 12.430 -0.3757 0.3094 -0.3567 28119TIP3 H240932 11.367 9.171 12.557 -0.8054 0.3797 -0.4639 28120TIP3 OH240933 1.484 3.864 1.321 0.2145 0.0106 -0.1635 28120TIP3 H140934 1.446 3.784 1.355 -4.5102 0.7541 -2.7318 28120TIP3 H240935 1.461 3.931 1.385 0.8561 -0.1558 0.2380 28121TIP3 OH240936 5.402 3.373 3.878 -0.0759 0.1983 0.0455 28121TIP3 H140937 5.423 3.290 3.836 -0.7081 -0.0984 0.2968 28121TIP3 H240938 5.420 3.439 3.812 -1.7627 -0.3103 -0.9718 28122TIP3 OH240939 9.526 2.537 1.507 0.2322 -0.0289 -0.5204 28122TIP3 H140940 9.471 2.462 1.529 1.2235 -0.5798 0.1823 28122TIP3 H240941 9.469 2.613 1.514 -0.6577 -0.6702 -0.7259 28123TIP3 OH240942 8.142 11.397 13.339 0.4733 0.3192 0.0081 28123TIP3 H140943 8.200 11.461 13.380 2.7097 -1.9663 0.6974 28123TIP3 H240944 8.158 11.316 13.387 -4.4432 -0.2838 1.2382 28124TIP3 OH240945 6.279 1.206 0.872 -0.0885 -0.3714 -0.0749 28124TIP3 H140946 6.347 1.178 0.811 0.8409 0.4379 0.5677 28124TIP3 H240947 6.289 1.148 0.947 0.7278 0.5560 0.5461 28125TIP3 OH240948 5.645 11.363 11.331 0.2149 0.3032 0.1034 28125TIP3 H140949 5.609 11.401 11.411 -2.2258 0.6480 -1.0437 28125TIP3 H240950 5.680 11.279 11.358 -2.5124 -0.5849 1.2720 28126TIP3 OH240951 9.099 10.620 11.343 -0.3314 0.0842 0.3486 28126TIP3 H140952 9.039 10.665 11.283 -1.0802 -1.0197 0.2409 28126TIP3 H240953 9.055 10.537 11.362 0.9944 -0.5801 0.5851 28127TIP3 OH240954 11.070 0.119 1.569 -0.3941 0.5478 -0.0775 28127TIP3 H140955 11.012 0.081 1.502 1.2767 -0.3702 -1.0662 28127TIP3 H240956 11.158 0.103 1.536 0.5003 0.1560 2.3219 28128TIP3 OH240957 3.503 11.325 3.098 -0.0847 0.4296 0.5305 28128TIP3 H140958 3.515 11.267 3.174 0.1571 2.0091 1.7367 28128TIP3 H240959 3.426 11.290 3.053 0.3620 -1.1286 0.9092 28129TIP3 OH240960 0.398 5.133 0.804 0.6965 0.1310 0.2307 28129TIP3 H140961 0.415 5.039 0.806 -2.0825 -0.4659 0.6651 28129TIP3 H240962 0.432 5.166 0.887 3.0648 -0.1550 -0.5749 28130TIP3 OH240963 11.020 7.661 3.613 0.3376 0.1172 -1.0806 28130TIP3 H140964 11.039 7.569 3.595 -1.4098 -0.5219 0.0946 28130TIP3 H240965 10.999 7.698 3.527 -0.6998 -1.0561 -1.3612 28131TIP3 OH240966 3.984 2.587 0.781 0.7057 0.2153 0.5476 28131TIP3 H140967 4.024 2.501 0.771 -1.0714 -0.4864 -1.4427 28131TIP3 H240968 4.041 2.646 0.731 2.2661 0.3865 2.4248 28132TIP3 OH240969 4.072 1.224 0.842 0.1609 0.4410 -0.4735 28132TIP3 H140970 4.168 1.225 0.844 0.2085 2.0997 2.5508 28132TIP3 H240971 4.047 1.150 0.897 -0.2139 1.2981 0.5459 28133TIP3 OH240972 4.855 11.517 3.819 -0.3080 -0.2130 -0.0538 28133TIP3 H140973 4.899 11.448 3.869 1.0548 -0.3344 -1.3434 28133TIP3 H240974 4.783 11.545 3.875 -0.6217 -2.3512 0.6922 28134TIP3 OH240975 8.132 1.775 9.089 0.0667 0.1378 0.2795 28134TIP3 H140976 8.215 1.806 9.053 0.7385 -1.0198 0.7886 28134TIP3 H240977 8.070 1.782 9.016 0.7977 0.2852 -0.3380 28135TIP3 OH240978 9.144 1.280 0.635 0.3462 -0.0040 0.0867 28135TIP3 H140979 9.096 1.270 0.718 1.7703 -1.1914 0.8347 28135TIP3 H240980 9.122 1.368 0.605 -1.4160 -0.1064 0.9315 28136TIP3 OH240981 4.041 2.664 9.431 -0.3361 -0.1181 -0.3868 28136TIP3 H140982 4.024 2.615 9.511 -0.7856 -0.8974 -0.9414 28136TIP3 H240983 3.996 2.614 9.362 -1.7081 1.6206 -0.8418 28137TIP3 OH240984 5.574 8.591 3.159 -0.1588 -0.2506 -0.1447 28137TIP3 H140985 5.667 8.610 3.149 -0.3638 -0.2890 -2.7947 28137TIP3 H240986 5.571 8.500 3.189 0.6322 -0.0396 0.6272 28138TIP3 OH240987 0.995 5.376 0.967 -0.3542 0.1924 0.7610 28138TIP3 H140988 0.979 5.290 0.927 3.5368 -0.3774 0.0403 28138TIP3 H240989 0.948 5.437 0.910 0.6145 -1.1076 -1.6088 28139TIP3 OH240990 3.074 1.471 2.292 0.1132 -0.1132 -0.2712 28139TIP3 H140991 3.088 1.507 2.379 0.1058 -1.6287 0.3755 28139TIP3 H240992 3.154 1.492 2.244 0.5181 -0.1072 0.3929 28140TIP3 OH240993 3.803 1.388 3.466 -0.4005 0.4301 0.2026 28140TIP3 H140994 3.820 1.322 3.533 0.2943 0.4055 0.0077 28140TIP3 H240995 3.750 1.454 3.511 -0.9730 -0.1791 0.4381 28141TIP3 OH240996 9.844 4.425 0.741 0.4324 0.3743 0.3637 28141TIP3 H140997 9.870 4.333 0.733 -1.0936 -0.0158 -0.3226 28141TIP3 H240998 9.927 4.472 0.748 1.2491 -1.0274 0.4857 28142TIP3 OH240999 0.419 7.200 2.102 -0.8283 0.2734 0.1343 28142TIP3 H141000 0.505 7.160 2.117 -1.7161 -2.7666 -1.9357 28142TIP3 H241001 0.390 7.227 2.189 2.2370 1.5686 0.8726 28143TIP3 OH241002 3.121 3.534 0.861 0.1584 0.0236 -0.2525 28143TIP3 H141003 3.067 3.507 0.936 0.5612 2.0606 0.8215 28143TIP3 H241004 3.165 3.453 0.834 -1.2453 -1.0999 0.6293 28144TIP3 OH241005 10.888 9.289 11.053 -0.0786 -0.0007 0.0427 28144TIP3 H141006 10.891 9.380 11.083 -2.0888 -0.3339 1.4065 28144TIP3 H241007 10.818 9.288 10.988 0.8091 -0.3502 -0.9434 28145TIP3 OH241008 9.438 8.920 3.180 0.7640 -0.6868 -0.3003 28145TIP3 H141009 9.449 8.899 3.273 0.5141 -0.0564 -0.1198 28145TIP3 H241010 9.523 8.900 3.141 -0.1273 -4.4875 -0.6737 28146TIP3 OH241011 2.399 2.003 2.751 -0.5610 -0.2919 -0.1681 28146TIP3 H141012 2.351 1.927 2.720 -2.8053 0.4281 1.2883 28146TIP3 H241013 2.338 2.077 2.741 0.5718 0.8486 0.8794 28147TIP3 OH241014 10.476 7.173 3.257 0.1342 0.6221 -0.1994 28147TIP3 H141015 10.444 7.109 3.321 1.8177 -0.4962 -0.4021 28147TIP3 H241016 10.397 7.212 3.220 -0.9558 -1.1038 0.1800 28148TIP3 OH241017 9.225 11.619 2.195 0.0357 0.2304 0.5303 28148TIP3 H141018 9.151 11.676 2.177 0.2368 0.3441 0.0334 28148TIP3 H241019 9.228 11.559 2.120 2.0326 1.9143 -0.8586 28149TIP3 OH241020 1.171 10.646 12.409 -0.0741 0.3152 -0.1988 28149TIP3 H141021 1.228 10.666 12.336 -0.0407 2.2702 0.3079 28149TIP3 H241022 1.229 10.644 12.485 -0.2246 -0.9239 -0.0919 28150TIP3 OH241023 6.935 1.034 0.416 0.1647 -0.5825 0.1457 28150TIP3 H141024 6.894 1.060 0.498 2.0064 -0.6093 1.1320 28150TIP3 H241025 6.925 0.939 0.413 -1.4469 -0.4171 -0.5681 28151TIP3 OH241026 8.969 6.866 1.004 -0.2888 0.5319 0.5265 28151TIP3 H141027 8.986 6.802 1.073 2.3065 0.3304 -0.1904 28151TIP3 H241028 8.925 6.816 0.935 1.1197 -0.3712 0.2459 28152TIP3 OH241029 4.789 2.903 3.765 -0.3398 -0.4894 -0.2485 28152TIP3 H141030 4.835 2.910 3.681 -0.2911 0.5888 -0.1463 28152TIP3 H241031 4.851 2.938 3.829 -0.5989 -0.7659 0.1545 28153TIP3 OH241032 6.568 0.126 4.114 0.1338 -0.3092 -0.1056 28153TIP3 H141033 6.608 0.213 4.113 1.8050 -0.9878 1.1967 28153TIP3 H241034 6.533 0.114 4.026 2.3372 0.6190 -1.1889 28154TIP3 OH241035 1.677 3.562 3.018 0.3399 -0.5104 0.2498 28154TIP3 H141036 1.730 3.501 2.967 -0.9225 -2.1429 0.7835 28154TIP3 H241037 1.658 3.633 2.958 2.1668 -0.4149 -0.2879 28155TIP3 OH241038 8.384 0.383 2.888 0.3449 -0.2220 -0.6525 28155TIP3 H141039 8.424 0.440 2.822 -0.3551 -0.6871 -1.4902 28155TIP3 H241040 8.294 0.371 2.859 -0.8505 1.7588 1.8294 28156TIP3 OH241041 9.155 1.059 1.711 0.0258 -0.4124 0.0713 28156TIP3 H141042 9.148 0.965 1.728 -0.7420 -0.1417 1.3962 28156TIP3 H241043 9.154 1.099 1.797 1.9982 0.7470 -0.3814 28157TIP3 OH241044 8.385 0.235 1.449 -0.3067 0.0066 -0.1671 28157TIP3 H141045 8.309 0.226 1.506 -0.3144 1.8475 0.2021 28157TIP3 H241046 8.425 0.318 1.476 2.0574 -1.0762 -0.0879 28158TIP3 OH241047 6.339 4.912 1.868 -0.0822 -0.0697 -0.4973 28158TIP3 H141048 6.252 4.951 1.866 -0.9648 -1.9367 -0.8832 28158TIP3 H241049 6.326 4.827 1.911 0.9668 -1.5726 -2.9082 28159TIP3 OH241050 1.828 2.361 13.315 0.4404 -0.0425 0.2778 28159TIP3 H141051 1.801 2.273 13.286 0.3355 0.3737 -0.9225 28159TIP3 H241052 1.746 2.405 13.336 0.4530 0.0015 0.2315 28160TIP3 OH241053 11.616 3.308 0.516 -0.5967 0.5993 0.1325 28160TIP3 H141054 11.553 3.248 0.476 0.4902 -1.2946 1.1365 28160TIP3 H241055 11.604 3.390 0.468 -0.9463 -0.8710 -2.5265 28161TIP3 OH241056 5.915 0.140 8.638 -0.1614 -0.6205 1.1866 28161TIP3 H141057 5.949 0.101 8.557 0.6319 -0.2898 1.3521 28161TIP3 H241058 5.831 0.095 8.653 -0.2946 -0.7174 0.2123 28162TIP3 OH241059 4.273 6.124 3.291 -0.0185 0.1553 0.3648 28162TIP3 H141060 4.209 6.075 3.239 0.5895 -0.1704 -0.1001 28162TIP3 H241061 4.246 6.216 3.283 0.0132 0.1013 -0.4684 28163TIP3 OH241062 0.493 0.422 9.052 0.7578 0.3311 -0.5552 28163TIP3 H141063 0.505 0.460 8.965 -2.2260 -0.7119 -1.5455 28163TIP3 H241064 0.489 0.327 9.036 -2.8555 0.2223 0.1257 28164TIP3 OH241065 9.980 2.672 3.626 0.2266 -0.0524 0.1256 28164TIP3 H141066 9.990 2.706 3.715 -0.5214 3.4026 -0.9571 28164TIP3 H241067 9.885 2.671 3.612 0.3710 0.9393 -1.0838 28165TIP3 OH241068 7.161 0.447 10.088 -0.4327 0.1369 -0.4761 28165TIP3 H141069 7.081 0.497 10.071 0.1536 1.1220 -0.4037 28165TIP3 H241070 7.229 0.514 10.098 0.6607 -0.7424 -1.8434 28166TIP3 OH241071 9.078 6.350 2.493 0.2132 -0.5854 0.3663 28166TIP3 H141072 9.155 6.395 2.529 0.2550 -1.9171 2.0987 28166TIP3 H241073 9.017 6.344 2.566 -0.3099 -2.1346 -0.1451 28167TIP3 OH241074 11.194 10.532 0.853 -0.4566 -0.2177 0.5883 28167TIP3 H141075 11.156 10.604 0.904 -2.0069 0.4670 -1.4265 28167TIP3 H241076 11.134 10.459 0.868 -1.9016 0.4571 -1.4516 28168TIP3 OH241077 8.668 9.864 8.537 0.2282 0.0948 0.2659 28168TIP3 H141078 8.726 9.894 8.468 0.6973 -0.8033 0.2605 28168TIP3 H241079 8.679 9.929 8.607 0.5179 0.4452 -0.1011 28169TIP3 OH241080 8.441 8.247 4.036 -0.3321 -0.1076 0.3054 28169TIP3 H141081 8.398 8.213 3.957 1.2824 0.6222 -0.9409 28169TIP3 H241082 8.369 8.279 4.090 -1.4611 -0.2129 -1.0664 28170TIP3 OH241083 7.678 3.372 3.499 -0.6523 -0.6126 -0.4446 28170TIP3 H141084 7.629 3.392 3.579 -2.1994 -0.1286 -1.4658 28170TIP3 H241085 7.677 3.277 3.494 0.8563 -0.7460 0.9083 28171TIP3 OH241086 4.166 1.893 12.714 -0.3115 -0.2340 -0.5174 28171TIP3 H141087 4.119 1.816 12.685 2.6021 -2.2846 -0.2225 28171TIP3 H241088 4.191 1.874 12.804 0.8978 0.8127 -0.5916 28172TIP3 OH241089 2.824 3.717 0.225 0.3883 0.4443 0.6245 28172TIP3 H141090 2.902 3.768 0.245 1.9479 -1.4464 -0.2600 28172TIP3 H241091 2.755 3.756 0.279 1.9047 2.1967 1.4182 28173TIP3 OH241092 9.052 10.646 3.131 -0.2932 -0.0574 0.1606 28173TIP3 H141093 8.985 10.705 3.167 -2.1167 -0.8549 -1.6839 28173TIP3 H241094 9.001 10.579 3.084 1.8102 -0.6481 -1.4212 28174TIP3 OH241095 5.139 10.050 1.037 -0.4519 0.0885 -0.2083 28174TIP3 H141096 5.078 9.979 1.057 -1.4867 0.8547 -0.6022 28174TIP3 H241097 5.197 10.054 1.114 -2.0430 0.5641 1.0173 28175TIP3 OH241098 7.501 4.743 3.187 -0.5080 -0.2177 -0.2403 28175TIP3 H141099 7.459 4.660 3.211 0.4182 -0.8913 -0.8816 28175TIP3 H241100 7.444 4.779 3.119 -0.5500 -0.6779 -0.4547 28176TIP3 OH241101 8.666 8.912 2.273 -0.1195 0.0372 0.3558 28176TIP3 H141102 8.728 8.879 2.208 0.3663 0.3941 0.6288 28176TIP3 H241103 8.632 8.834 2.317 1.6252 -0.0954 1.5559 28177TIP3 OH241104 8.194 1.281 0.230 0.0593 -0.3655 -0.0021 28177TIP3 H141105 8.148 1.238 0.302 -1.0148 -1.3404 -1.2044 28177TIP3 H241106 8.285 1.288 0.260 -0.5450 0.1596 1.8074 28178TIP3 OH241107 2.720 9.465 11.857 0.2658 -0.0704 -0.1241 28178TIP3 H141108 2.669 9.390 11.887 1.4422 -0.5454 0.7793 28178TIP3 H241109 2.810 9.443 11.879 0.7213 1.3255 -0.4667 28179TIP3 OH241110 11.224 0.568 0.692 -0.3553 -0.2467 -0.0176 28179TIP3 H141111 11.203 0.492 0.638 -1.0301 -1.4777 1.8744 28179TIP3 H241112 11.146 0.622 0.690 -0.3850 -0.2966 -0.2372 28180TIP3 OH241113 6.683 11.251 0.281 0.1536 -0.2871 -0.1139 28180TIP3 H141114 6.650 11.164 0.304 -1.8951 0.1320 -1.1663 28180TIP3 H241115 6.701 11.245 0.187 0.9060 0.1777 -0.0079 28181TIP3 OH241116 0.902 10.086 4.355 0.8540 0.1009 -0.4413 28181TIP3 H141117 0.909 10.120 4.266 2.3704 -1.6678 -1.0732 28181TIP3 H241118 0.907 9.991 4.345 -0.3483 -0.2264 1.4443 28182TIP3 OH241119 4.575 7.603 4.542 -0.3897 0.0993 0.3078 28182TIP3 H141120 4.535 7.517 4.534 -0.0459 -0.0541 0.2022 28182TIP3 H241121 4.523 7.648 4.608 0.9938 -1.1291 2.3656 28183TIP3 OH241122 10.401 5.395 4.505 -0.1448 -0.1089 0.5141 28183TIP3 H141123 10.326 5.350 4.545 -0.5826 -0.4889 -0.6860 28183TIP3 H241124 10.361 5.458 4.445 0.4872 -0.9031 -0.7781 28184TIP3 OH241125 10.405 11.241 1.624 0.1334 -0.0806 0.1756 28184TIP3 H141126 10.331 11.190 1.656 0.4425 0.9874 2.8577 28184TIP3 H241127 10.399 11.325 1.669 1.7415 0.8732 -1.2362 28185TIP3 OH241128 10.848 11.594 3.919 -0.2904 -0.1759 -0.4937 28185TIP3 H141129 10.800 11.516 3.892 -0.2849 -0.3211 -0.0836 28185TIP3 H241130 10.862 11.582 4.013 -0.9716 0.6892 -0.2776 28186TIP3 OH241131 11.233 2.272 11.018 0.3485 0.1564 -0.6820 28186TIP3 H141132 11.317 2.277 10.972 0.4704 -2.9791 -1.0439 28186TIP3 H241133 11.172 2.239 10.952 -0.5471 -0.0624 0.2328 28187TIP3 OH241134 9.426 5.131 12.797 -0.3313 0.9651 -0.1835 28187TIP3 H141135 9.518 5.143 12.820 -0.2406 0.5448 -0.3145 28187TIP3 H241136 9.382 5.118 12.881 0.0843 -1.1558 -0.2396 28188TIP3 OH241137 3.848 2.003 12.375 0.0579 0.4843 -0.3882 28188TIP3 H141138 3.792 1.931 12.404 -1.2438 0.7778 -2.0132 28188TIP3 H241139 3.843 2.067 12.445 -1.8301 0.5799 -0.5681 28189TIP3 OH241140 6.569 2.560 0.467 0.5278 0.0310 0.1567 28189TIP3 H141141 6.603 2.485 0.516 0.6689 1.4667 2.4160 28189TIP3 H241142 6.620 2.562 0.386 -0.0549 -2.7484 -0.3769 28190TIP3 OH241143 10.706 9.878 9.845 -0.2259 0.0710 0.3678 28190TIP3 H141144 10.793 9.871 9.804 0.6141 0.4193 1.9891 28190TIP3 H241145 10.698 9.971 9.866 -0.9428 0.0113 0.3699 28191TIP3 OH241146 9.443 5.306 4.027 -0.2931 -0.5820 0.3374 28191TIP3 H141147 9.516 5.367 4.034 0.2686 -1.3382 1.4262 28191TIP3 H241148 9.366 5.361 4.013 -0.1561 0.5830 3.4464 28192TIP3 OH241149 0.248 9.098 3.704 -0.2943 -0.4544 -0.2596 28192TIP3 H141150 0.177 9.151 3.741 0.1169 0.1360 -0.3046 28192TIP3 H241151 0.326 9.126 3.751 0.1327 -0.1240 -1.1448 28193TIP3 OH241152 0.920 9.092 4.249 0.0607 -0.4750 0.3994 28193TIP3 H141153 0.923 9.183 4.220 -1.7084 -0.8583 -1.1722 28193TIP3 H241154 0.978 9.045 4.190 0.5447 -0.4648 0.8598 28194TIP3 OH241155 7.608 9.747 13.556 -0.2901 0.0742 0.4637 28194TIP3 H141156 7.566 9.699 13.484 0.4129 -0.1019 0.1563 28194TIP3 H241157 7.546 9.815 13.579 -0.2726 0.5164 -0.7370 28195TIP3 OH241158 4.774 5.276 2.953 -0.5533 -0.4162 0.0218 28195TIP3 H141159 4.768 5.184 2.978 0.7359 -0.2304 1.1242 28195TIP3 H241160 4.831 5.315 3.019 1.7508 0.4564 -2.3008 28196TIP3 OH241161 6.402 2.515 13.327 -0.1091 0.2644 -0.1035 28196TIP3 H141162 6.480 2.500 13.380 -0.0524 2.6410 0.5695 28196TIP3 H241163 6.333 2.464 13.370 0.5538 -0.0517 0.6015 28197TIP3 OH241164 10.120 2.081 9.811 -0.5391 -0.6566 -0.5502 28197TIP3 H141165 10.065 2.129 9.872 -0.3210 1.0689 -1.6412 28197TIP3 H241166 10.208 2.087 9.847 -0.5301 -0.3170 -0.6249 28198TIP3 OH241167 6.772 4.127 1.972 0.4953 -0.0760 -0.2335 28198TIP3 H141168 6.727 4.186 2.031 -0.2635 -1.4244 0.5741 28198TIP3 H241169 6.862 4.125 2.004 0.4178 0.2889 0.0092 28199TIP3 OH241170 8.049 8.892 0.594 -0.2591 0.0734 -0.5328 28199TIP3 H141171 7.988 8.954 0.633 -1.0751 -3.3684 4.8538 28199TIP3 H241172 8.136 8.924 0.619 -0.2599 1.3762 -2.0659 28200TIP3 OH241173 3.949 5.113 2.855 0.3303 0.2157 -0.0731 28200TIP3 H141174 3.904 5.158 2.783 0.3723 0.9967 0.3783 28200TIP3 H241175 4.040 5.142 2.848 0.6361 -0.8393 -0.5763 28201TIP3 OH241176 11.569 10.937 8.822 0.1933 0.0473 -0.1926 28201TIP3 H141177 11.663 10.954 8.830 0.0840 0.2165 0.7959 28201TIP3 H241178 11.558 10.909 8.731 1.7160 -3.0744 0.4249 28202TIP3 OH241179 9.082 5.832 3.587 0.1795 -0.0652 -0.1275 28202TIP3 H141180 9.001 5.875 3.614 0.0847 0.3867 -1.1098 28202TIP3 H241181 9.096 5.861 3.497 0.6314 -1.3339 -0.4766 28203TIP3 OH241182 0.697 2.208 1.131 -0.3040 0.2910 -0.1289 28203TIP3 H141183 0.787 2.236 1.150 -0.1149 0.0575 -0.6585 28203TIP3 H241184 0.657 2.195 1.217 0.4892 -0.6164 0.1115 28204TIP3 OH241185 6.187 8.587 13.240 0.0400 -0.0584 0.7363 28204TIP3 H141186 6.222 8.617 13.324 -1.6717 -0.1558 1.5147 28204TIP3 H241187 6.132 8.512 13.263 -1.5272 0.7356 -0.2865 28205TIP3 OH241188 7.119 3.507 10.646 -0.4287 0.2112 0.1725 28205TIP3 H141189 7.178 3.580 10.630 -0.1929 -0.1309 -0.5576 28205TIP3 H241190 7.172 3.443 10.694 0.0954 -0.4972 -1.3078 28206TIP3 OH241191 0.457 3.141 3.478 -0.2128 -0.5507 -0.2200 28206TIP3 H141192 0.420 3.066 3.432 0.5844 -1.1280 0.0636 28206TIP3 H241193 0.496 3.195 3.409 -1.5192 0.0509 -0.5192 28207TIP3 OH241194 7.850 7.258 5.067 0.2249 0.1923 -0.1742 28207TIP3 H141195 7.776 7.295 5.018 0.3419 0.6158 -0.0383 28207TIP3 H241196 7.919 7.325 5.060 1.2496 -0.9499 -1.8448 28208TIP3 OH241197 2.727 3.917 3.346 0.2630 0.5993 0.3871 28208TIP3 H141198 2.719 3.918 3.250 0.2007 -0.2910 0.3760 28208TIP3 H241199 2.718 3.825 3.370 0.7962 0.7480 1.2094 28209TIP3 OH241200 11.362 2.204 3.684 -0.3322 -0.0441 0.2437 28209TIP3 H141201 11.407 2.130 3.724 0.1493 0.5324 0.7979 28209TIP3 H241202 11.269 2.185 3.695 -0.2073 -0.3545 0.7818 28210TIP3 OH241203 9.620 10.819 3.530 -0.7039 0.3784 -0.1051 28210TIP3 H141204 9.544 10.763 3.548 -0.0636 -1.0862 -1.6570 28210TIP3 H241205 9.690 10.781 3.584 -0.2684 -0.3565 -1.1589 28211TIP3 OH241206 5.014 4.496 1.753 -0.2912 -0.3248 -0.1826 28211TIP3 H141207 4.927 4.478 1.787 0.6195 -1.2129 1.8771 28211TIP3 H241208 5.052 4.557 1.817 0.9250 -0.7465 -0.4775 28212TIP3 OH241209 1.983 2.288 4.742 -0.9897 -0.1847 0.2326 28212TIP3 H141210 1.897 2.294 4.785 -0.6130 -1.3204 1.1704 28212TIP3 H241211 2.039 2.245 4.805 0.4190 0.9347 -0.2003 28213TIP3 OH241212 3.549 5.679 12.198 -0.8262 0.0700 -0.5686 28213TIP3 H141213 3.524 5.587 12.212 -0.2780 0.0915 0.6634 28213TIP3 H241214 3.468 5.721 12.171 -1.3836 -0.5411 0.0844 28214TIP3 OH241215 0.352 4.708 11.715 0.3178 0.0966 -0.2633 28214TIP3 H141216 0.377 4.615 11.717 -0.2183 -0.0441 0.4900 28214TIP3 H241217 0.407 4.746 11.647 0.1752 -0.8805 -0.9472 28215TIP3 OH241218 0.827 10.549 3.357 0.3024 -0.2526 0.3594 28215TIP3 H141219 0.872 10.632 3.342 0.2297 -0.2338 0.2447 28215TIP3 H241220 0.768 10.539 3.282 -0.4906 0.1323 0.9095 28216TIP3 OH241221 0.870 6.953 9.767 0.3970 -0.3287 0.0574 28216TIP3 H141222 0.790 6.920 9.727 0.4663 0.4658 -0.7853 28216TIP3 H241223 0.842 7.026 9.822 0.4597 -0.5118 0.3326 28217TIP3 OH241224 9.745 6.154 4.882 0.8129 -0.2756 -0.4582 28217TIP3 H141225 9.703 6.147 4.796 -1.8692 0.0578 0.7176 28217TIP3 H241226 9.791 6.238 4.878 -1.8815 1.3222 -0.6248 28218TIP3 OH241227 3.775 0.381 0.929 0.3300 -0.2686 0.8451 28218TIP3 H141228 3.803 0.399 0.839 -1.4964 -0.5449 0.1638 28218TIP3 H241229 3.740 0.291 0.925 0.7294 -0.4889 1.9653 28219TIP3 OH241230 6.058 0.727 1.446 0.0411 0.1536 -0.5356 28219TIP3 H141231 6.103 0.712 1.362 0.1918 -0.3776 -0.3618 28219TIP3 H241232 5.996 0.655 1.454 -2.1137 1.7722 -1.5788 28220TIP3 OH241233 2.099 6.048 3.247 -0.2650 -0.0648 -0.0588 28220TIP3 H141234 2.143 6.105 3.310 -2.4325 0.5264 1.0330 28220TIP3 H241235 2.120 6.086 3.162 2.8183 -0.9416 0.1871 28221TIP3 OH241236 1.928 10.259 1.901 0.0159 0.1770 -0.2782 28221TIP3 H141237 1.959 10.193 1.838 0.1141 0.2514 -0.3094 28221TIP3 H241238 1.930 10.341 1.852 -1.0262 0.0606 -0.5340 28222TIP3 OH241239 4.006 3.898 3.049 0.7610 -0.1971 0.3748 28222TIP3 H141240 3.947 3.823 3.044 -0.2397 0.5892 0.2082 28222TIP3 H241241 3.950 3.974 3.036 1.9877 0.5162 -1.1675 28223TIP3 OH241242 5.392 0.660 2.103 0.0661 0.6031 -0.1393 28223TIP3 H141243 5.417 0.671 2.012 1.1451 -2.0950 -0.2597 28223TIP3 H241244 5.318 0.720 2.115 1.0283 2.3473 -2.2369 28224TIP3 OH241245 0.391 4.768 4.205 0.2575 0.2537 -0.0658 28224TIP3 H141246 0.424 4.688 4.165 2.1261 0.9665 -0.0317 28224TIP3 H241247 0.430 4.770 4.292 -1.0397 0.4310 0.5334 28225TIP3 OH241248 7.905 5.250 12.511 0.7994 -0.1696 0.1208 28225TIP3 H141249 7.827 5.286 12.552 1.1533 0.3469 0.3527 28225TIP3 H241250 7.946 5.198 12.579 0.3634 -0.9039 -0.1719 28226TIP3 OH241251 1.137 1.216 3.857 0.1632 -0.2905 -0.1472 28226TIP3 H141252 1.218 1.230 3.906 0.6271 -0.6976 -0.7810 28226TIP3 H241253 1.139 1.123 3.834 -0.0926 -0.1338 -0.8410 28227TIP3 OH241254 6.176 3.152 0.696 -0.0186 -0.2951 -0.1270 28227TIP3 H141255 6.185 3.165 0.602 0.4302 -0.4943 -0.1144 28227TIP3 H241256 6.260 3.179 0.733 0.1747 -1.1800 0.1090 28228TIP3 OH241257 10.122 1.924 12.940 0.4068 -0.0081 -0.1172 28228TIP3 H141258 10.083 2.002 12.901 2.2889 1.1069 0.1169 28228TIP3 H241259 10.126 1.942 13.033 0.2174 -0.6902 0.0287 28229TIP3 OH241260 1.119 2.052 1.978 0.2461 -0.6345 0.3884 28229TIP3 H141261 1.111 1.961 2.005 0.1805 -0.6420 0.3446 28229TIP3 H241262 1.180 2.051 1.905 -1.3266 -0.9191 -0.9845 28230TIP3 OH241263 10.131 7.480 0.001 0.2928 -0.0723 -0.5763 28230TIP3 H141264 10.151 7.559 0.052 -0.6158 0.3574 -0.8688 28230TIP3 H241265 10.213 7.430 0.001 0.0561 -0.6205 2.2054 28231TIP3 OH241266 1.822 2.105 3.900 0.7024 0.7816 0.9230 28231TIP3 H141267 1.833 2.051 3.821 0.8100 0.0385 1.4354 28231TIP3 H241268 1.882 2.066 3.964 -1.3891 -0.4072 2.2678 28232TIP3 OH241269 0.270 1.996 3.318 0.0117 -0.0448 -0.4229 28232TIP3 H141270 0.233 2.068 3.268 0.6504 1.6772 1.4256 28232TIP3 H241271 0.333 1.955 3.259 2.0218 2.9703 -0.6187 28233TIP3 OH241272 10.520 5.186 3.089 -0.3965 -0.3212 0.6448 28233TIP3 H141273 10.546 5.113 3.033 1.7284 0.3804 0.6015 28233TIP3 H241274 10.482 5.145 3.166 -2.3770 -1.3369 -0.7794 28234TIP3 OH241275 7.064 0.705 3.206 -0.1508 0.2923 0.0706 28234TIP3 H141276 7.004 0.778 3.221 -0.7072 -0.1521 0.0585 28234TIP3 H241277 7.030 0.635 3.262 -1.6319 -1.0747 -2.3519 28235TIP3 OH241278 10.801 10.300 0.274 -0.2746 -0.5432 0.5632 28235TIP3 H141279 10.773 10.360 0.205 0.7405 -0.2998 0.3488 28235TIP3 H241280 10.797 10.213 0.232 1.4249 -0.3004 -0.2152 28236TIP3 OH241281 11.018 4.842 3.968 -0.3776 0.3582 -0.1063 28236TIP3 H141282 11.053 4.878 4.050 -0.8816 1.6940 -0.4488 28236TIP3 H241283 10.988 4.918 3.920 -3.5675 -0.6399 0.0769 28237TIP3 OH241284 0.437 6.094 1.832 -0.5716 0.2018 0.0945 28237TIP3 H141285 0.504 6.079 1.765 -0.3572 0.6187 0.2142 28237TIP3 H241286 0.446 6.187 1.854 -1.5183 0.3814 -0.2469 28238TIP3 OH241287 1.650 8.448 3.242 0.3930 -0.5749 -0.7366 28238TIP3 H141288 1.725 8.396 3.212 1.8825 1.5495 -0.9433 28238TIP3 H241289 1.675 8.477 3.330 -0.5061 -0.4033 -0.5289 28239TIP3 OH241290 7.869 0.280 1.308 -0.1483 -0.0113 -0.1523 28239TIP3 H141291 7.877 0.320 1.395 0.1263 -1.9350 0.7628 28239TIP3 H241292 7.951 0.304 1.263 1.5168 -2.1082 1.5414 28240TIP3 OH241293 1.405 2.438 4.549 -0.0710 -0.5985 0.1816 28240TIP3 H141294 1.498 2.427 4.568 0.0568 0.7885 0.4471 28240TIP3 H241295 1.395 2.408 4.458 0.7956 0.0243 -0.1233 28241TIP3 OH241296 0.673 11.460 13.098 -0.3437 -0.7491 0.0730 28241TIP3 H141297 0.752 11.509 13.124 -1.7023 0.7809 1.5682 28241TIP3 H241298 0.685 11.374 13.138 0.1937 -0.2474 1.0344 28242TIP3 OH241299 9.331 1.358 4.529 -0.1082 0.0032 0.2741 28242TIP3 H141300 9.298 1.359 4.618 -0.4053 1.3000 0.1762 28242TIP3 H241301 9.424 1.337 4.538 0.3577 2.1793 1.1146 28243TIP3 OH241302 6.088 7.786 11.166 -0.3303 0.0378 -0.4290 28243TIP3 H141303 6.154 7.808 11.232 -0.5453 -1.5848 0.3701 28243TIP3 H241304 6.006 7.817 11.203 -0.3828 -0.4326 -0.1406 28244TIP3 OH241305 7.373 3.970 1.032 -0.4379 0.4588 0.5527 28244TIP3 H141306 7.438 3.956 1.100 -2.0983 -1.8829 1.7950 28244TIP3 H241307 7.416 3.941 0.951 0.5160 0.3042 1.1058 28245TIP3 OH241308 1.697 8.564 0.704 0.6034 -0.5790 0.3423 28245TIP3 H141309 1.616 8.520 0.676 0.2155 -0.3770 1.1347 28245TIP3 H241310 1.683 8.585 0.796 0.9603 0.8258 0.1000 28246TIP3 OH241311 6.090 10.262 1.514 -0.2575 0.2333 0.2104 28246TIP3 H141312 6.151 10.195 1.482 0.5321 0.6528 0.8137 28246TIP3 H241313 6.136 10.304 1.587 -0.5654 1.7169 -0.4131 28247TIP3 OH241314 6.050 4.851 3.524 -0.0008 0.8069 -0.1410 28247TIP3 H141315 5.967 4.897 3.532 -0.5040 0.2187 -1.5939 28247TIP3 H241316 6.097 4.898 3.455 -0.5390 -0.7800 -1.6747 28248TIP3 OH241317 11.469 2.505 0.941 -0.5457 0.5411 0.3235 28248TIP3 H141318 11.462 2.414 0.914 2.1191 0.6640 -1.0928 28248TIP3 H241319 11.476 2.555 0.859 1.2092 1.6532 1.0997 28249TIP3 OH241320 9.307 4.856 10.638 -0.1552 0.3208 -0.2914 28249TIP3 H141321 9.366 4.877 10.711 -1.6812 0.1046 1.0459 28249TIP3 H241322 9.338 4.912 10.567 1.8627 -0.0241 0.2538 28250TIP3 OH241323 9.177 3.097 13.160 0.2616 0.2836 0.6306 28250TIP3 H141324 9.092 3.055 13.152 1.4785 -2.0733 -1.6701 28250TIP3 H241325 9.170 3.177 13.108 -0.1650 -0.6737 -0.8455 28251TIP3 OH241326 9.522 9.364 10.660 0.3035 -0.2670 0.0011 28251TIP3 H141327 9.590 9.297 10.656 0.5441 -0.0620 0.5482 28251TIP3 H241328 9.552 9.424 10.728 -0.6465 -0.4144 0.5614 28252TIP3 OH241329 4.169 1.520 3.948 -0.1136 -0.5646 -0.4530 28252TIP3 H141330 4.172 1.601 3.999 0.7806 -0.1302 -1.1830 28252TIP3 H241331 4.244 1.525 3.889 -2.1671 -0.0797 -3.2609 28253TIP3 OH241332 8.118 7.439 10.229 -0.4065 -0.1600 -0.5399 28253TIP3 H141333 8.101 7.432 10.135 0.1879 -2.7860 -0.5194 28253TIP3 H241334 8.213 7.435 10.237 -0.4878 -2.9974 0.2409 28254TIP3 OH241335 7.885 4.197 2.482 0.0711 -0.0551 0.0239 28254TIP3 H141336 7.925 4.132 2.540 -0.9877 -0.5174 0.2517 28254TIP3 H241337 7.804 4.223 2.526 -0.7864 -0.4674 -1.2552 28255TIP3 OH241338 0.647 7.115 3.514 0.1232 -0.3348 0.1594 28255TIP3 H141339 0.672 7.141 3.426 0.4109 -1.8378 -0.2416 28255TIP3 H241340 0.575 7.174 3.538 -2.1489 -1.8595 -2.3434 28256TIP3 OH241341 3.717 5.001 2.973 0.4006 0.1864 0.9319 28256TIP3 H141342 3.695 5.004 2.879 -0.1393 1.4656 1.0671 28256TIP3 H241343 3.794 5.056 2.981 -0.4102 1.2897 1.4240 28257TIP3 OH241344 8.773 3.726 1.280 0.1436 0.1608 -0.0591 28257TIP3 H141345 8.735 3.638 1.287 -0.6718 0.4349 -0.7985 28257TIP3 H241346 8.830 3.734 1.356 -0.6263 -0.6063 0.6231 28258TIP3 OH241347 0.130 8.337 1.155 -0.0646 0.0524 0.3955 28258TIP3 H141348 0.097 8.262 1.206 -1.5142 -0.1355 -0.7510 28258TIP3 H241349 0.224 8.323 1.151 -0.1961 -1.1961 1.0355 28259TIP3 OH241350 6.374 8.613 3.997 -0.4203 -0.8104 0.6727 28259TIP3 H141351 6.282 8.640 4.002 -0.3668 -0.6988 1.0894 28259TIP3 H241352 6.421 8.693 3.975 -0.7588 -1.4640 -3.1027 28260TIP3 OH241353 7.668 6.368 4.056 0.1920 0.9765 -0.1064 28260TIP3 H141354 7.714 6.323 4.126 2.2365 1.0048 -1.3468 28260TIP3 H241355 7.654 6.457 4.090 -3.3480 -0.2286 2.1213 28261TIP3 OH241356 2.311 1.548 3.016 -0.7013 0.1935 0.3732 28261TIP3 H141357 2.306 1.493 2.938 -0.8331 -1.0907 1.2511 28261TIP3 H241358 2.396 1.591 3.009 -0.4751 -0.3283 -0.2114 28262TIP3 OH241359 8.131 1.124 11.623 0.2171 -0.5155 -1.0824 28262TIP3 H141360 8.194 1.092 11.558 -0.5693 -0.0793 -2.0933 28262TIP3 H241361 8.094 1.045 11.661 -0.2881 -0.8055 -2.1440 28263TIP3 OH241362 6.554 10.273 0.870 0.5176 0.3576 0.3800 28263TIP3 H141363 6.606 10.233 0.940 -1.6796 -0.9436 1.3911 28263TIP3 H241364 6.545 10.365 0.897 0.9586 0.2265 1.0019 28264TIP3 OH241365 11.096 7.678 11.998 -0.2488 0.3549 0.3517 28264TIP3 H141366 11.088 7.596 12.047 -1.3361 1.3101 1.9176 28264TIP3 H241367 11.142 7.737 12.058 1.3684 0.6518 -1.1112 28265TIP3 OH241368 2.887 10.502 3.455 -0.0575 0.1011 -0.0659 28265TIP3 H141369 2.955 10.546 3.506 -0.0865 0.8212 -0.6411 28265TIP3 H241370 2.896 10.537 3.367 1.9082 -3.2048 -1.3773 28266TIP3 OH241371 7.197 10.155 0.518 0.3417 0.2646 -0.3587 28266TIP3 H141372 7.158 10.080 0.472 0.0229 -0.0673 0.4347 28266TIP3 H241373 7.157 10.232 0.476 1.2092 0.0349 -1.6634 28267TIP3 OH241374 2.481 8.738 0.980 -0.0395 0.0632 -0.7934 28267TIP3 H141375 2.457 8.820 1.023 -2.1672 -0.5994 -0.5919 28267TIP3 H241376 2.526 8.765 0.900 -0.1740 1.4098 -0.4378 28268TIP3 OH241377 1.840 9.789 3.928 0.5284 -0.0914 0.1634 28268TIP3 H141378 1.858 9.721 3.863 4.5956 -0.0562 0.9909 28268TIP3 H241379 1.745 9.787 3.938 -0.0474 -2.0872 -3.5631 28269TIP3 OH241380 4.497 1.688 1.819 -0.4281 -0.3998 -0.3513 28269TIP3 H141381 4.557 1.666 1.891 -0.1328 -2.6151 -1.1968 28269TIP3 H241382 4.419 1.722 1.863 -0.5573 -2.3878 1.1427 28270TIP3 OH241383 9.816 7.109 12.017 0.2149 -0.6694 0.4969 28270TIP3 H141384 9.725 7.099 12.048 -0.2220 0.3703 -0.3689 28270TIP3 H241385 9.853 7.021 12.021 -1.1694 -1.3147 -0.1585 28271TIP3 OH241386 0.563 6.142 0.035 0.3856 -0.5741 -0.2849 28271TIP3 H141387 0.563 6.061 -0.016 2.0044 0.2078 -1.6293 28271TIP3 H241388 0.638 6.134 0.094 0.1635 -0.3111 0.0436 28272TIP3 OH241389 3.666 0.194 3.824 -0.0689 -0.0601 -0.4648 28272TIP3 H141390 3.700 0.197 3.735 0.9920 0.8170 -0.0490 28272TIP3 H241391 3.613 0.274 3.832 -1.3671 -0.8575 -0.7470 28273TIP3 OH241392 8.275 6.678 12.752 -0.2950 -0.3131 -0.0497 28273TIP3 H141393 8.297 6.752 12.808 1.9570 -0.4186 -0.7124 28273TIP3 H241394 8.281 6.602 12.810 0.1575 -0.2414 0.0000 28274TIP3 OH241395 5.484 10.812 12.385 -1.2003 0.3645 0.1436 28274TIP3 H141396 5.410 10.860 12.422 0.7820 3.3223 0.6427 28274TIP3 H241397 5.515 10.868 12.314 0.9310 -0.4438 0.3719 28275TIP3 OH241398 8.523 2.259 12.560 -0.3274 0.5579 -0.2372 28275TIP3 H141399 8.534 2.326 12.628 1.5604 1.2046 -1.1095 28275TIP3 H241400 8.446 2.286 12.511 -1.6281 0.1669 1.5022 28276TIP3 OH241401 0.329 2.652 3.643 -0.1197 0.3524 -0.2884 28276TIP3 H141402 0.292 2.740 3.645 -0.4848 0.2840 -2.3696 28276TIP3 H241403 0.257 2.595 3.618 0.6500 -0.1872 -1.3877 28277TIP3 OH241404 0.273 1.334 10.726 0.5550 0.6765 0.4657 28277TIP3 H141405 0.323 1.355 10.805 1.6199 -0.6585 0.1883 28277TIP3 H241406 0.292 1.242 10.709 0.2959 0.9051 -1.3139 28278TIP3 OH241407 1.984 9.681 2.976 -0.2462 -0.2816 0.2492 28278TIP3 H141408 1.991 9.774 2.954 0.2391 -0.2148 0.6633 28278TIP3 H241409 2.073 9.656 3.001 -0.3853 -0.8458 0.1996 28279TIP3 OH241410 8.854 5.364 3.480 -0.0517 0.5241 -0.1600 28279TIP3 H141411 8.850 5.432 3.548 -0.3884 0.7618 -0.4117 28279TIP3 H241412 8.786 5.302 3.506 0.8888 -0.2168 0.5896 28280TIP3 OH241413 10.362 0.572 12.716 0.0769 -0.4454 -0.5862 28280TIP3 H141414 10.415 0.605 12.643 -0.7499 0.0112 -0.9975 28280TIP3 H241415 10.368 0.476 12.708 1.5854 -0.4088 -0.0538 28281TIP3 OH241416 10.492 6.913 0.939 -0.3571 -0.5128 0.1793 28281TIP3 H141417 10.491 7.003 0.970 -1.8308 -0.0671 -1.0273 28281TIP3 H241418 10.483 6.860 1.018 0.6979 0.3528 0.9196 28282TIP3 OH241419 10.639 2.877 1.506 0.4519 -0.1935 -0.4179 28282TIP3 H141420 10.602 2.963 1.490 1.1872 0.1763 -0.1597 28282TIP3 H241421 10.587 2.841 1.578 0.2106 0.0709 -0.4602 28283TIP3 OH241422 4.029 9.873 12.262 -0.1918 0.0723 -0.1512 28283TIP3 H141423 4.010 9.788 12.222 1.8003 0.1653 -1.4268 28283TIP3 H241424 3.953 9.927 12.240 -0.8704 -0.9865 -0.4897 28284TIP3 OH241425 0.065 9.675 4.401 -0.2664 0.1700 0.1178 28284TIP3 H141426 0.111 9.592 4.413 -1.7198 -0.5883 0.7624 28284TIP3 H241427 -0.024 9.658 4.432 -0.5078 2.0869 0.6350 28285TIP3 OH241428 5.444 1.445 4.001 -0.1785 0.3834 -0.1402 28285TIP3 H141429 5.400 1.530 4.004 -1.2030 0.0097 -2.2157 28285TIP3 H241430 5.456 1.429 3.907 1.2553 -1.1421 0.2703 28286TIP3 OH241431 1.106 8.067 2.486 0.2714 -0.0316 -0.8930 28286TIP3 H141432 1.151 7.983 2.491 -1.2335 -0.8355 -0.3953 28286TIP3 H241433 1.156 8.125 2.545 1.7844 -0.3022 -1.8330 28287TIP3 OH241434 7.528 9.779 1.472 -0.0910 0.0845 -0.0666 28287TIP3 H141435 7.594 9.845 1.452 -0.2730 0.5998 0.9175 28287TIP3 H241436 7.487 9.759 1.388 0.2115 0.9622 -0.4370 28288TIP3 OH241437 8.820 8.178 1.991 -0.0108 -0.5797 0.3472 28288TIP3 H141438 8.803 8.223 1.908 -0.3166 -0.5804 0.4056 28288TIP3 H241439 8.797 8.086 1.974 0.7897 -0.7532 0.1742 28289TIP3 OH241440 8.428 1.177 2.828 -0.2240 0.3931 0.3043 28289TIP3 H141441 8.438 1.268 2.800 -3.1472 1.5068 2.4316 28289TIP3 H241442 8.339 1.154 2.801 0.6779 -2.1466 -0.7782 28290TIP3 OH241443 3.379 2.286 1.709 -0.1284 0.2982 -0.0127 28290TIP3 H141444 3.309 2.329 1.758 1.3229 -0.3456 2.7711 28290TIP3 H241445 3.443 2.355 1.692 0.6277 0.0025 1.4808 28291TIP3 OH241446 1.115 0.785 11.245 0.5386 -0.2838 -0.4401 28291TIP3 H141447 1.122 0.757 11.154 -0.0881 -1.5516 -0.1232 28291TIP3 H241448 1.102 0.879 11.240 -0.5394 -0.4675 -1.7230 28292TIP3 OH241449 4.760 11.634 9.888 -0.2988 -0.1752 -0.3313 28292TIP3 H141450 4.761 11.674 9.801 -0.5017 -0.0936 -0.2970 28292TIP3 H241451 4.828 11.566 9.884 -0.2052 -0.0724 -0.5053 28293TIP3 OH241452 1.319 1.184 0.180 0.1297 0.8065 -0.2316 28293TIP3 H141453 1.379 1.118 0.147 1.8243 2.1661 -0.0439 28293TIP3 H241454 1.320 1.253 0.114 -1.8757 0.5515 -0.5979 28294TIP3 OH241455 3.152 3.961 2.314 0.0806 -0.2283 0.2231 28294TIP3 H141456 3.216 3.948 2.384 0.3961 -0.3661 -0.0904 28294TIP3 H241457 3.139 4.056 2.312 -2.2333 -0.3677 2.5140 28295TIP3 OH241458 8.116 11.206 3.628 -0.3029 0.6804 0.0123 28295TIP3 H141459 8.186 11.144 3.609 0.2125 1.2960 -0.1508 28295TIP3 H241460 8.037 11.153 3.633 -0.0709 0.1620 -1.3579 28296TIP3 OH241461 4.369 3.632 2.187 0.2743 0.4474 -0.4423 28296TIP3 H141462 4.432 3.585 2.132 -1.2602 -0.7492 -1.2401 28296TIP3 H241463 4.376 3.590 2.273 0.0256 -0.1875 -0.7301 28297TIP3 OH241464 1.903 1.863 12.504 -0.0913 -0.1089 -0.3764 28297TIP3 H141465 1.930 1.935 12.446 -0.4386 1.2341 1.0705 28297TIP3 H241466 1.808 1.860 12.496 -0.0670 -0.5334 -0.5513 28298TIP3 OH241467 1.504 5.282 4.723 -0.5062 -0.4402 0.3250 28298TIP3 H141468 1.422 5.297 4.770 -1.1532 1.4830 -1.2417 28298TIP3 H241469 1.557 5.360 4.743 -0.8931 0.5480 -2.1564 28299TIP3 OH241470 3.168 1.541 2.541 0.3809 -0.1672 -0.6363 28299TIP3 H141471 3.189 1.528 2.634 2.1175 1.8832 -0.6697 28299TIP3 H241472 3.137 1.631 2.536 1.5884 0.1926 -2.2318 28300TIP3 OH241473 8.550 5.678 2.385 0.3136 0.3380 -0.1652 28300TIP3 H141474 8.594 5.760 2.362 1.6416 -0.3362 -0.0994 28300TIP3 H241475 8.621 5.618 2.409 -0.7169 -0.4800 0.9327 28301TIP3 OH241476 2.234 0.892 3.051 0.3554 0.0388 -0.0390 28301TIP3 H141477 2.205 0.983 3.047 0.9531 0.3843 1.9722 28301TIP3 H241478 2.195 0.850 2.974 -2.0076 1.3988 0.3186 28302TIP3 OH241479 7.945 5.894 1.636 0.1698 -0.1177 -0.4972 28302TIP3 H141480 7.888 5.836 1.586 1.0736 -0.3802 -1.2277 28302TIP3 H241481 7.888 5.967 1.661 -0.0018 0.6900 -3.0349 28303TIP3 OH241482 1.850 4.425 0.564 0.1787 -0.0875 0.4450 28303TIP3 H141483 1.790 4.469 0.624 0.8172 0.2529 0.8473 28303TIP3 H241484 1.924 4.485 0.556 0.7573 -0.7840 0.4642 28304TIP3 OH241485 1.024 1.424 0.843 -0.0866 0.0765 0.0209 28304TIP3 H141486 0.973 1.409 0.922 0.1868 -0.9739 0.0183 28304TIP3 H241487 1.024 1.519 0.831 -0.0632 0.2468 1.3151 28305TIP3 OH241488 6.941 3.959 2.966 -0.1142 -0.6263 0.1753 28305TIP3 H141489 6.957 4.048 2.997 1.6644 -0.8711 0.0691 28305TIP3 H241490 6.991 3.953 2.884 -3.0399 -0.6308 -1.7800 28306TIP3 OH241491 0.615 9.605 1.350 -0.7610 0.0599 0.4876 28306TIP3 H141492 0.563 9.685 1.352 -1.1071 -0.1402 -0.3171 28306TIP3 H241493 0.626 9.585 1.257 -1.3863 -1.2815 0.6797 28307TIP3 OH241494 4.960 10.200 10.321 0.2945 0.0738 -0.5576 28307TIP3 H141495 4.988 10.270 10.380 -1.8742 -0.9178 1.8446 28307TIP3 H241496 4.910 10.245 10.253 -1.3327 0.9179 1.1136 28308TIP3 OH241497 1.503 0.798 2.749 0.3576 0.5436 0.2361 28308TIP3 H141498 1.483 0.880 2.794 -0.0629 0.8013 -0.3974 28308TIP3 H241499 1.460 0.807 2.664 1.0419 0.0337 -0.1788 28309TIP3 OH241500 7.436 3.258 8.900 0.3225 0.1681 -0.5754 28309TIP3 H141501 7.495 3.331 8.878 -2.0292 1.9237 -1.4616 28309TIP3 H241502 7.396 3.234 8.816 -0.5821 -0.6511 0.0772 28310TIP3 OH241503 9.893 3.264 4.529 0.3714 0.1977 0.0434 28310TIP3 H141504 9.810 3.288 4.571 0.5494 0.4879 0.2377 28310TIP3 H241505 9.916 3.180 4.568 -0.7138 -0.7781 -1.2899 28311TIP3 OH241506 2.579 11.365 0.383 -0.3533 -0.3514 -0.0322 28311TIP3 H141507 2.561 11.303 0.454 1.6109 0.4926 1.3140 28311TIP3 H241508 2.568 11.451 0.424 3.1436 0.2058 0.0938 28312TIP3 OH241509 5.181 2.945 3.220 0.1102 -0.2346 -0.1933 28312TIP3 H141510 5.093 2.907 3.213 0.3276 -0.7858 0.0946 28312TIP3 H241511 5.165 3.040 3.216 -0.4438 -0.3373 -0.7480 28313TIP3 OH241512 5.751 3.445 11.830 -0.4423 0.4090 -0.2977 28313TIP3 H141513 5.785 3.521 11.877 -0.4073 0.3569 -0.2383 28313TIP3 H241514 5.823 3.419 11.772 -0.6174 0.7009 -0.6560 28314TIP3 OH241515 3.798 7.751 12.330 0.0978 0.0345 -0.7805 28314TIP3 H141516 3.837 7.676 12.285 0.6167 -0.1859 0.0106 28314TIP3 H241517 3.803 7.728 12.423 0.1481 0.9932 -0.5378 28315TIP3 OH241518 7.613 7.783 12.273 -0.2481 0.5117 0.0269 28315TIP3 H141519 7.526 7.794 12.235 -0.0078 0.3432 -0.5788 28315TIP3 H241520 7.599 7.792 12.367 -1.5764 -3.0755 0.3318 28316TIP3 OH241521 9.138 0.171 4.865 0.2988 0.1370 -0.1215 28316TIP3 H141522 9.132 0.139 4.955 -0.6494 1.0932 0.1730 28316TIP3 H241523 9.229 0.200 4.856 0.2274 0.6520 0.7489 28317TIP3 OH241524 7.002 11.232 1.153 -0.0394 0.2010 0.2250 28317TIP3 H141525 6.980 11.311 1.103 -0.2578 -0.2037 -0.3271 28317TIP3 H241526 7.040 11.172 1.088 -1.5702 -0.8538 0.2510 28318TIP3 OH241527 8.783 3.039 4.300 0.2041 0.0453 -0.5791 28318TIP3 H141528 8.854 3.024 4.238 0.4326 -0.3921 -0.2110 28318TIP3 H241529 8.764 2.953 4.337 -0.9602 0.0272 -1.1470 28319TIP3 OH241530 0.954 4.357 0.674 0.2073 0.4513 0.1243 28319TIP3 H141531 0.893 4.417 0.717 1.5843 0.5195 2.1461 28319TIP3 H241532 0.925 4.270 0.700 -0.5872 0.3195 -1.1380 28320TIP3 OH241533 0.422 8.741 12.869 -0.0893 -0.0012 0.1593 28320TIP3 H141534 0.326 8.740 12.875 -0.0420 -0.8243 0.9634 28320TIP3 H241535 0.451 8.682 12.938 1.1364 2.8952 2.3745 28321TIP3 OH241536 0.463 5.669 4.051 0.1074 -0.1288 -0.0119 28321TIP3 H141537 0.522 5.637 4.119 0.6140 -1.7315 -1.1325 28321TIP3 H241538 0.521 5.713 3.988 -0.3992 1.6981 0.7311 28322TIP3 OH241539 1.168 5.005 12.442 -0.1811 0.2423 -0.7874 28322TIP3 H141540 1.079 4.990 12.472 -0.4444 0.9186 -1.2058 28322TIP3 H241541 1.173 4.961 12.358 -0.5326 1.2694 -1.3703 28323TIP3 OH241542 2.225 8.681 12.630 -0.6630 0.0461 -0.0283 28323TIP3 H141543 2.186 8.768 12.639 1.6779 0.9816 2.2238 28323TIP3 H241544 2.317 8.698 12.608 0.7213 -1.6357 3.7092 28324TIP3 OH241545 7.277 5.263 0.347 0.4229 0.6787 0.1648 28324TIP3 H141546 7.207 5.208 0.381 -0.0124 1.9407 1.3698 28324TIP3 H241547 7.358 5.218 0.373 0.0774 0.7395 1.3977 28325TIP3 OH241548 1.500 5.946 0.513 -0.6317 -0.6716 -0.1381 28325TIP3 H141549 1.594 5.930 0.505 -1.0428 -3.6858 -0.2974 28325TIP3 H241550 1.475 5.990 0.431 0.5537 -0.2360 -0.2732 28326TIP3 OH241551 7.923 6.964 9.017 0.5278 0.0138 -0.2261 28326TIP3 H141552 7.851 7.022 9.044 2.5305 2.2015 0.8566 28326TIP3 H241553 7.946 6.995 8.929 -0.0734 -0.9423 -0.7302 28327TIP3 OH241554 3.643 6.893 2.172 -0.3339 -0.0360 -0.0607 28327TIP3 H141555 3.726 6.900 2.219 -0.5318 0.3170 0.2432 28327TIP3 H241556 3.601 6.978 2.184 0.0196 0.3894 -1.6813 28328TIP3 OH241557 3.815 6.084 9.621 0.3394 -0.1999 -0.0283 28328TIP3 H141558 3.851 6.003 9.657 2.8418 -0.2323 -2.2861 28328TIP3 H241559 3.841 6.151 9.684 4.4565 -0.2717 -1.3527 28329TIP3 OH241560 4.408 3.659 11.337 -0.4530 0.8802 0.3233 28329TIP3 H141561 4.366 3.637 11.253 1.9651 0.6540 -0.9318 28329TIP3 H241562 4.394 3.581 11.391 -0.7432 0.3969 -0.4269 28330TIP3 OH241563 0.993 8.029 2.852 -0.3402 -0.2656 0.0829 28330TIP3 H141564 1.000 8.116 2.812 0.1564 0.9235 2.5330 28330TIP3 H241565 1.084 8.002 2.864 -0.4283 0.0052 1.5225 28331TIP3 OH241566 1.736 3.445 2.409 0.5232 0.0331 0.1981 28331TIP3 H141567 1.709 3.519 2.355 -0.8663 -0.3438 0.3384 28331TIP3 H241568 1.725 3.369 2.353 2.3737 -0.0508 -0.0920 28332TIP3 OH241569 2.818 0.026 4.866 0.4486 -0.7930 0.5793 28332TIP3 H141570 2.817 0.101 4.926 0.8833 0.5799 -1.0541 28332TIP3 H241571 2.726 0.014 4.842 0.5638 0.6574 -0.7880 28333TIP3 OH241572 3.620 3.474 9.849 0.6888 -0.3369 -0.1041 28333TIP3 H141573 3.663 3.559 9.840 1.0772 -0.7000 -2.0200 28333TIP3 H241574 3.621 3.436 9.761 -2.0211 -1.1288 0.1036 28334TIP3 OH241575 0.357 5.188 13.477 0.4669 0.4974 0.2114 28334TIP3 H141576 0.321 5.231 13.555 -0.5409 -0.3562 0.2437 28334TIP3 H241577 0.445 5.159 13.504 0.0833 0.1132 1.0816 28335TIP3 OH241578 8.709 6.957 9.276 0.0003 -0.1091 -0.0048 28335TIP3 H141579 8.764 6.901 9.331 -0.1811 -0.3287 -0.0436 28335TIP3 H241580 8.761 6.970 9.197 -2.0037 -4.8963 -2.5677 28336TIP3 OH241581 11.019 3.506 4.688 -0.4207 0.0505 -0.2020 28336TIP3 H141582 11.042 3.597 4.706 -0.5455 0.2429 -0.9848 28336TIP3 H241583 11.077 3.479 4.617 -0.0709 -0.6297 0.3283 28337TIP3 OH241584 1.308 2.814 5.199 0.0915 -0.1980 0.3269 28337TIP3 H141585 1.364 2.773 5.265 -0.1155 0.8057 1.1458 28337TIP3 H241586 1.220 2.804 5.233 -0.3317 -2.2012 -1.1881 28338TIP3 OH241587 10.838 8.207 3.754 0.1502 -1.0274 0.1930 28338TIP3 H141588 10.845 8.133 3.814 0.3049 -0.0865 1.3614 28338TIP3 H241589 10.803 8.169 3.673 0.6082 -2.4356 0.6329 28339TIP3 OH241590 10.270 10.331 4.085 -0.1210 -0.5625 0.0493 28339TIP3 H141591 10.285 10.238 4.106 1.3756 0.1509 2.5227 28339TIP3 H241592 10.304 10.340 3.996 -0.1290 -2.3384 -0.1832 28340TIP3 OH241593 7.314 7.267 0.197 -0.0442 -0.2776 -0.5433 28340TIP3 H141594 7.286 7.201 0.260 1.2498 0.8032 1.2338 28340TIP3 H241595 7.363 7.331 0.248 0.6359 0.9261 -2.5651 28341TIP3 OH241596 0.956 6.125 11.635 -0.1967 -0.5267 -0.0851 28341TIP3 H141597 1.021 6.056 11.638 -0.7128 -0.9879 0.7980 28341TIP3 H241598 0.943 6.141 11.541 0.8019 -0.7727 -0.2772 28342TIP3 OH241599 9.595 9.417 4.136 0.0801 -0.2652 -0.0110 28342TIP3 H141600 9.523 9.441 4.193 -0.2906 -1.3691 0.0179 28342TIP3 H241601 9.662 9.484 4.151 -0.2904 -0.1462 1.1837 28343TIP3 OH241602 8.897 1.942 3.159 0.2231 -0.5972 -0.3010 28343TIP3 H141603 8.913 2.032 3.188 -0.2580 -0.9994 1.3344 28343TIP3 H241604 8.874 1.895 3.239 -0.1834 -2.0387 -1.2243 28344TIP3 OH241605 3.529 7.198 12.480 -0.6467 0.1522 0.1149 28344TIP3 H141606 3.522 7.105 12.457 -0.9251 0.4328 -1.0451 28344TIP3 H241607 3.442 7.220 12.514 -1.6196 0.6426 -2.3995 28345TIP3 OH241608 2.903 7.368 4.835 -0.2028 0.4035 -0.8285 28345TIP3 H141609 2.836 7.316 4.880 -0.2214 -1.8854 -3.2264 28345TIP3 H241610 2.980 7.362 4.892 -1.3510 1.2370 0.9047 28346TIP3 OH241611 3.414 10.395 4.463 -0.5766 -0.7630 0.1628 28346TIP3 H141612 3.358 10.330 4.419 1.0384 -0.7030 -2.1632 28346TIP3 H241613 3.500 10.383 4.423 0.2434 1.5116 1.0898 28347TIP3 OH241614 0.608 3.388 3.022 0.2573 -0.5770 -0.5772 28347TIP3 H141615 0.553 3.348 2.954 0.3229 0.4447 -1.2540 28347TIP3 H241616 0.677 3.433 2.974 0.4084 0.0180 0.1798 28348TIP3 OH241617 8.614 7.000 1.976 0.1607 -0.3545 -0.3453 28348TIP3 H141618 8.562 7.074 1.945 0.0214 0.0533 0.8103 28348TIP3 H241619 8.672 7.038 2.043 -0.9790 -1.5364 1.3913 28349TIP3 OH241620 10.639 6.074 0.317 -0.3158 0.2636 0.2348 28349TIP3 H141621 10.678 6.121 0.243 -1.2335 0.1635 -0.3294 28349TIP3 H241622 10.545 6.086 0.305 -0.5884 -1.7494 0.0385 28350TIP3 OH241623 9.034 4.382 0.329 0.1344 -0.0417 -0.0538 28350TIP3 H141624 8.947 4.344 0.338 0.6919 -1.0389 1.3394 28350TIP3 H241625 9.026 4.442 0.255 -1.2837 -1.3799 -1.0417 28351TIP3 OH241626 4.549 4.298 0.367 0.2339 0.0337 -0.7856 28351TIP3 H141627 4.590 4.260 0.444 -1.6035 2.6607 1.6742 28351TIP3 H241628 4.620 4.343 0.321 0.7956 1.9342 1.7301 28352TIP3 OH241629 9.921 4.952 4.151 0.1372 0.5377 -0.3799 28352TIP3 H141630 9.914 4.919 4.241 -1.5164 -0.9722 -1.0003 28352TIP3 H241631 9.954 4.878 4.100 1.1049 1.3936 -1.0447 28353TIP3 OH241632 6.147 2.713 2.665 -0.0361 -0.0432 0.1095 28353TIP3 H141633 6.204 2.789 2.675 -0.7729 0.3775 1.3210 28353TIP3 H241634 6.146 2.672 2.752 -0.2506 -1.0063 -0.3323 28354TIP3 OH241635 3.512 11.227 1.052 0.0163 -0.1574 0.5924 28354TIP3 H141636 3.551 11.313 1.064 -2.2788 1.4172 -2.0647 28354TIP3 H241637 3.447 11.219 1.121 0.0047 0.3754 0.6404 28355TIP3 OH241638 6.806 3.598 3.935 -0.0072 -0.3647 -0.2559 28355TIP3 H141639 6.724 3.637 3.968 -0.5229 -1.5358 -0.1199 28355TIP3 H241640 6.777 3.539 3.866 0.6585 -1.3732 0.3185 28356TIP3 OH241641 5.927 5.921 0.640 0.2409 -0.2161 -0.1431 28356TIP3 H141642 5.865 5.905 0.569 -0.2148 0.8530 0.0078 28356TIP3 H241643 5.932 6.016 0.648 2.3843 -0.2323 -0.5738 28357TIP3 OH241644 0.930 1.849 0.036 0.1986 -0.0541 -0.7016 28357TIP3 H141645 0.992 1.778 0.055 -1.8569 -1.9581 -0.7524 28357TIP3 H241646 0.871 1.850 0.112 2.1181 4.0525 1.0728 28358TIP3 OH241647 3.342 8.431 3.511 -0.2180 0.5192 0.2953 28358TIP3 H141648 3.256 8.403 3.543 0.2281 0.0133 1.0865 28358TIP3 H241649 3.323 8.478 3.430 -1.4315 2.0308 1.3820 28359TIP3 OH241650 10.354 3.174 3.984 -0.0691 0.0334 -0.5751 28359TIP3 H141651 10.301 3.118 4.040 -1.5341 0.8006 -1.1672 28359TIP3 H241652 10.362 3.125 3.902 2.8824 -1.5400 0.4763 28360TIP3 OH241653 0.368 8.256 12.356 -0.0993 -0.3973 -0.0920 28360TIP3 H141654 0.395 8.314 12.285 0.9623 0.5854 1.0627 28360TIP3 H241655 0.378 8.168 12.321 -1.2431 0.0795 -1.7077 28361TIP3 OH241656 0.177 8.023 0.644 -0.3073 0.4971 -0.0502 28361TIP3 H141657 0.243 8.091 0.637 1.4874 -1.1806 -0.3542 28361TIP3 H241658 0.185 7.990 0.733 0.0671 -0.4450 -0.4120 28362TIP3 OH241659 5.461 7.361 0.123 0.2653 -0.0578 -0.3019 28362TIP3 H141660 5.447 7.393 0.034 1.1896 -0.6062 -0.6643 28362TIP3 H241661 5.551 7.388 0.143 -0.1874 0.7270 0.7614 28363TIP3 OH241662 9.095 3.846 1.074 -0.6683 -0.3213 0.8922 28363TIP3 H141663 9.032 3.827 1.005 0.6881 0.6256 -0.6834 28363TIP3 H241664 9.042 3.881 1.146 -2.1408 -1.5751 0.4789 28364TIP3 OH241665 1.606 4.981 2.759 0.3677 0.0013 0.3271 28364TIP3 H141666 1.614 4.887 2.739 -1.1539 -0.3451 1.1565 28364TIP3 H241667 1.632 4.988 2.850 1.3349 0.5522 0.0185 28365TIP3 OH241668 8.765 0.220 0.610 0.1239 0.6543 0.1987 28365TIP3 H141669 8.855 0.195 0.628 -0.5336 -1.1271 1.2640 28365TIP3 H241670 8.762 0.314 0.628 1.7094 0.7091 0.3171 28366TIP3 OH241671 6.513 8.917 11.851 -0.2900 -0.3278 0.2080 28366TIP3 H141672 6.562 8.971 11.914 -1.5001 0.3048 0.6307 28366TIP3 H241673 6.451 8.868 11.905 -0.5508 -0.6443 -0.3788 28367TIP3 OH241674 11.058 8.894 11.179 0.2522 -0.0305 0.2346 28367TIP3 H141675 11.084 8.803 11.168 1.5862 0.4488 -1.0004 28367TIP3 H241676 11.036 8.924 11.091 0.5067 1.0050 0.5029 28368TIP3 OH241677 0.839 8.553 3.629 0.2235 0.4902 0.1832 28368TIP3 H141678 0.771 8.527 3.691 1.2255 1.6805 1.8700 28368TIP3 H241679 0.886 8.624 3.674 2.7190 -0.4155 -0.8160 28369TIP3 OH241680 0.998 8.441 0.655 -0.4400 -0.6148 -0.4731 28369TIP3 H141681 1.032 8.410 0.739 0.0454 -0.4806 -0.6226 28369TIP3 H241682 1.021 8.534 0.652 0.7887 -0.9334 -1.3793 28370TIP3 OH241683 0.385 9.267 9.752 -0.1602 0.7171 0.7520 28370TIP3 H141684 0.412 9.181 9.785 -1.4836 0.5058 1.3530 28370TIP3 H241685 0.332 9.247 9.675 1.1948 1.1149 -0.3092 28371TIP3 OH241686 1.053 8.224 4.241 0.0961 -0.4176 0.1515 28371TIP3 H141687 1.077 8.269 4.322 -0.0936 0.8336 -0.4637 28371TIP3 H241688 0.965 8.258 4.221 -0.4026 -1.6942 0.1026 28372TIP3 OH241689 11.438 2.417 3.538 0.3211 -0.0041 -0.5390 28372TIP3 H141690 11.352 2.441 3.503 0.2136 -0.1284 -0.3605 28372TIP3 H241691 11.423 2.334 3.583 0.4457 0.2052 -0.1165 28373TIP3 OH241692 10.686 9.256 12.318 0.1643 0.1386 0.3439 28373TIP3 H141693 10.730 9.175 12.292 1.4550 1.0631 -0.4793 28373TIP3 H241694 10.756 9.321 12.324 -0.8235 1.1725 1.1283 28374TIP3 OH241695 2.243 3.240 2.142 -0.0629 0.0044 -0.3066 28374TIP3 H141696 2.280 3.153 2.130 -1.8258 -0.7953 -0.2790 28374TIP3 H241697 2.190 3.255 2.063 -1.6400 0.0405 0.7252 28375TIP3 OH241698 4.960 6.706 10.149 -0.4613 0.5528 0.1129 28375TIP3 H141699 5.016 6.784 10.149 -2.6398 2.2309 1.5055 28375TIP3 H241700 4.991 6.655 10.225 -0.0901 0.8929 0.1919 28376TIP3 OH241701 10.332 10.374 2.606 -0.3963 -0.0854 -0.2868 28376TIP3 H141702 10.377 10.442 2.556 0.5856 0.1180 0.8296 28376TIP3 H241703 10.400 10.309 2.624 -0.7713 -0.2521 0.5862 28377TIP3 OH241704 8.874 10.247 8.844 0.3138 0.4168 0.0405 28377TIP3 H141705 8.941 10.282 8.903 0.4645 -1.0493 0.7981 28377TIP3 H241706 8.916 10.247 8.758 1.6138 -1.1215 0.6104 28378TIP3 OH241707 4.221 1.267 8.974 0.4132 -0.3258 0.0779 28378TIP3 H141708 4.212 1.203 8.904 -0.5711 -0.7336 0.5599 28378TIP3 H241709 4.292 1.233 9.028 0.7059 -0.3734 -0.3320 28379TIP3 OH241710 10.120 3.439 0.644 -0.3555 -0.1872 -0.2815 28379TIP3 H141711 10.185 3.378 0.681 0.8811 -0.2812 -2.4183 28379TIP3 H241712 10.036 3.400 0.666 0.3403 -1.0468 1.0153 28380TIP3 OH241713 9.520 8.290 0.591 -0.5152 0.4886 -0.0991 28380TIP3 H141714 9.432 8.290 0.553 -0.4776 0.0955 -0.1939 28380TIP3 H241715 9.575 8.330 0.524 -0.7301 1.3434 0.2263 28381TIP3 OH241716 10.999 6.495 2.452 -0.2678 0.6283 -0.3571 28381TIP3 H141717 11.055 6.566 2.483 0.2993 0.0897 -0.1207 28381TIP3 H241718 10.925 6.494 2.513 -0.0799 0.7617 -0.1258 28382TIP3 OH241719 4.809 5.208 2.018 0.6843 -0.0909 0.5798 28382TIP3 H141720 4.760 5.126 2.014 0.4269 0.0581 0.6428 28382TIP3 H241721 4.884 5.194 1.960 -0.3512 0.3000 -0.9086 28383TIP3 OH241722 4.673 7.766 1.134 0.6025 -0.3649 0.1397 28383TIP3 H141723 4.740 7.700 1.117 1.7269 0.8994 -0.4719 28383TIP3 H241724 4.680 7.785 1.227 -1.2392 -2.6493 0.8595 28384TIP3 OH241725 3.487 11.580 1.705 -0.0646 0.4234 -0.3627 28384TIP3 H141726 3.494 11.659 1.652 -1.3162 0.5171 -0.4162 28384TIP3 H241727 3.544 11.516 1.662 -0.5277 0.7121 -1.4207 28385TIP3 OH241728 2.739 7.411 1.366 -0.0414 -0.7767 0.0598 28385TIP3 H141729 2.693 7.403 1.449 0.4275 3.4773 0.9636 28385TIP3 H241730 2.684 7.467 1.312 1.9079 0.6577 -0.5679 28386TIP3 OH241731 8.706 8.273 1.388 1.0486 0.5397 -0.8461 28386TIP3 H141732 8.639 8.278 1.319 -1.0704 -2.1463 0.7913 28386TIP3 H241733 8.753 8.192 1.369 0.5840 -0.1147 0.6725 28387TIP3 OH241734 10.092 4.080 3.751 0.2158 -0.4553 0.7691 28387TIP3 H141735 10.105 3.988 3.727 1.1774 -0.0662 -0.2980 28387TIP3 H241736 10.161 4.127 3.703 -1.6336 1.0831 -0.5298 28388TIP3 OH241737 2.214 11.182 12.870 0.3771 -0.1861 -0.3481 28388TIP3 H141738 2.262 11.211 12.792 -1.3170 0.0094 -1.3819 28388TIP3 H241739 2.253 11.097 12.891 1.0509 -0.1182 -1.2428 28389TIP3 OH241740 5.402 3.135 3.685 0.1147 -0.1842 -0.0714 28389TIP3 H141741 5.427 3.204 3.623 -0.0516 -0.0038 0.0602 28389TIP3 H241742 5.472 3.070 3.679 0.2552 -0.0181 -0.2198 28390TIP3 OH241743 9.997 9.638 1.626 0.2684 -0.1002 0.1161 28390TIP3 H141744 9.977 9.568 1.564 0.1622 -0.2682 0.3388 28390TIP3 H241745 10.071 9.684 1.587 0.6625 -0.6405 0.2045 28391TIP3 OH241746 1.213 0.204 12.752 -0.5751 0.4498 -0.3089 28391TIP3 H141747 1.200 0.295 12.781 -1.3462 0.4824 -0.7439 28391TIP3 H241748 1.132 0.159 12.776 -1.1515 0.4143 -2.1301 28392TIP3 OH241749 3.122 3.996 3.403 0.5015 0.2316 0.2447 28392TIP3 H141750 3.218 3.987 3.399 0.5389 0.4606 0.6481 28392TIP3 H241751 3.090 3.910 3.376 0.8128 0.3148 -0.4128 28393TIP3 OH241752 11.024 11.342 3.267 -0.6043 -0.4972 0.5855 28393TIP3 H141753 11.061 11.409 3.210 -1.2949 -0.6783 -0.0891 28393TIP3 H241754 10.983 11.391 3.338 -2.1736 -0.0912 -0.5187 28394TIP3 OH241755 9.754 10.253 2.243 -0.3507 0.3275 -0.0526 28394TIP3 H141756 9.661 10.236 2.224 -0.5631 1.1017 0.2451 28394TIP3 H241757 9.765 10.225 2.334 -0.1037 -0.4688 -0.3258 28395TIP3 OH241758 10.681 7.797 3.466 0.0576 0.1406 0.1264 28395TIP3 H141759 10.591 7.812 3.439 -0.6174 -0.5740 1.8488 28395TIP3 H241760 10.687 7.703 3.481 1.0243 0.2129 0.2829 28396TIP3 OH241761 4.221 4.599 1.288 -0.1981 0.6236 -0.1601 28396TIP3 H141762 4.146 4.572 1.235 0.3486 -0.6155 -0.3473 28396TIP3 H241763 4.199 4.571 1.377 -0.3137 1.0157 -0.0642 28397TIP3 OH241764 4.851 3.196 1.644 -0.0190 -0.4468 -0.6692 28397TIP3 H141765 4.822 3.105 1.633 0.9984 -0.8453 -0.1786 28397TIP3 H241766 4.813 3.223 1.727 0.5390 -0.7932 -0.2891 28398TIP3 OH241767 5.648 5.175 3.896 -0.3633 -0.0417 0.3257 28398TIP3 H141768 5.664 5.106 3.832 -0.8259 -0.7198 0.9275 28398TIP3 H241769 5.613 5.248 3.845 -0.4549 -0.4741 -0.2315 28399TIP3 OH241770 4.183 8.335 4.397 0.7183 -0.1330 -0.8354 28399TIP3 H141771 4.115 8.292 4.345 -0.0199 1.8292 -1.6135 28399TIP3 H241772 4.135 8.401 4.449 1.5405 -1.4177 1.7436 28400TIP3 OH241773 4.685 9.719 4.442 0.8073 -0.0768 0.2577 28400TIP3 H141774 4.738 9.793 4.471 -1.2265 1.3571 0.5473 28400TIP3 H241775 4.714 9.646 4.496 2.0656 0.7826 0.7862 28401TIP3 OH241776 1.823 5.240 3.076 0.2067 -0.2378 0.3655 28401TIP3 H141777 1.860 5.294 3.006 -1.0968 1.3368 0.8450 28401TIP3 H241778 1.774 5.301 3.131 -3.0848 -2.1740 -0.1957 28402TIP3 OH241779 11.052 1.468 2.825 0.0086 -0.5091 -0.4420 28402TIP3 H141780 11.053 1.380 2.788 -1.3871 -0.7648 0.0897 28402TIP3 H241781 10.976 1.510 2.785 -0.1712 -0.0236 0.3891 28403TIP3 OH241782 5.852 0.867 4.534 -0.0376 0.4287 0.3813 28403TIP3 H141783 5.896 0.782 4.529 0.3699 0.6050 0.9346 28403TIP3 H241784 5.898 0.914 4.603 -0.4240 1.0094 0.2488 28404TIP3 OH241785 3.979 5.426 3.916 -0.1195 0.2703 -0.1144 28404TIP3 H141786 4.007 5.353 3.861 -0.3835 1.3956 -1.8308 28404TIP3 H241787 3.968 5.388 4.003 -0.3921 -1.7579 -0.9804 28405TIP3 OH241788 2.488 5.144 0.784 1.0556 -0.0922 0.3677 28405TIP3 H141789 2.552 5.089 0.739 1.4967 -0.4090 1.3618 28405TIP3 H241790 2.489 5.113 0.874 -2.0970 -1.6352 0.0020 28406TIP3 OH241791 2.689 0.380 4.037 -0.6977 0.3550 0.7431 28406TIP3 H141792 2.653 0.466 4.058 -0.6332 0.3550 0.8593 28406TIP3 H241793 2.620 0.318 4.062 -0.5447 0.3438 1.1456 28407TIP3 OH241794 4.559 0.156 3.178 -0.0572 -0.1891 -0.3805 28407TIP3 H141795 4.521 0.202 3.103 -1.7531 -1.1738 -0.1863 28407TIP3 H241796 4.622 0.095 3.140 1.0055 1.1073 -0.7621 28408TIP3 OH241797 0.054 2.171 2.433 0.2157 -0.1846 -0.0909 28408TIP3 H141798 0.036 2.229 2.359 -0.0318 -0.9668 -0.6646 28408TIP3 H241799 0.114 2.105 2.397 1.4157 0.3615 0.8547 28409TIP3 OH241800 1.756 2.370 0.745 0.0450 0.1737 0.0024 28409TIP3 H141801 1.734 2.410 0.829 1.1040 2.6193 -0.8078 28409TIP3 H241802 1.671 2.344 0.708 -0.3209 -3.0955 2.7019 28410TIP3 OH241803 4.039 0.416 4.291 -0.0346 -0.1902 0.2461 28410TIP3 H141804 4.048 0.326 4.323 -0.8617 0.0422 1.1875 28410TIP3 H241805 3.945 0.431 4.290 0.0904 0.5655 -0.1932 28411TIP3 OH241806 4.532 2.357 3.842 0.1857 -0.1826 0.0002 28411TIP3 H141807 4.469 2.429 3.853 -0.3241 -0.8086 1.3900 28411TIP3 H241808 4.490 2.298 3.780 0.1328 0.1798 -0.3164 28412TIP3 OH241809 0.542 3.543 12.689 -0.1103 -0.3112 -0.1341 28412TIP3 H141810 0.556 3.448 12.695 2.7983 -0.0832 -1.5480 28412TIP3 H241811 0.604 3.572 12.622 -2.9186 2.2348 -1.8799 28413TIP3 OH241812 8.852 10.761 10.693 -0.5605 0.0737 0.1930 28413TIP3 H141813 8.785 10.728 10.753 0.0775 0.8030 1.3426 28413TIP3 H241814 8.856 10.696 10.624 0.6301 -2.3173 2.3477 28414TIP3 OH241815 1.637 9.358 1.056 -0.1213 -0.0353 0.5517 28414TIP3 H141816 1.621 9.435 1.001 0.6408 -1.0738 -1.2121 28414TIP3 H241817 1.587 9.288 1.013 -0.2843 -0.6730 1.7535 28415TIP3 OH241818 2.651 7.356 1.053 0.2795 0.2320 -0.6952 28415TIP3 H141819 2.594 7.318 0.986 2.2101 -0.6135 -1.9611 28415TIP3 H241820 2.655 7.449 1.032 -1.9241 0.6347 0.4525 28416TIP3 OH241821 3.461 1.103 4.256 0.0528 0.5454 -0.4592 28416TIP3 H141822 3.540 1.146 4.290 -0.4165 -0.3051 1.8704 28416TIP3 H241823 3.391 1.166 4.273 0.0981 1.0867 -2.0705 28417TIP3 OH241824 3.763 3.829 3.277 -0.2332 0.0615 -0.1439 28417TIP3 H141825 3.744 3.735 3.285 -0.4777 0.2006 1.0889 28417TIP3 H241826 3.856 3.836 3.295 -0.1328 0.0200 -0.6274 28418TIP3 OH241827 5.543 11.240 1.704 0.0691 -0.3746 -0.3181 28418TIP3 H141828 5.562 11.255 1.797 -0.4270 0.0829 -0.2868 28418TIP3 H241829 5.456 11.277 1.691 1.0503 1.7335 -1.4894 28419TIP3 OH241830 10.401 3.964 11.398 0.2292 0.0539 0.5852 28419TIP3 H141831 10.419 4.058 11.390 1.3579 -0.3081 -2.8543 28419TIP3 H241832 10.472 3.930 11.451 1.2651 0.8163 -0.2793 28420TIP3 OH241833 2.638 5.586 0.478 0.6442 -0.1055 -0.2523 28420TIP3 H141834 2.596 5.554 0.558 -0.0931 1.5962 0.0843 28420TIP3 H241835 2.589 5.543 0.407 -0.7693 0.7229 0.1685 28421TIP3 OH241836 6.887 2.999 10.550 0.3711 -0.0276 -0.2759 28421TIP3 H141837 6.981 3.008 10.536 0.3650 -0.3068 -0.5019 28421TIP3 H241838 6.848 3.017 10.464 0.2465 -0.3579 -0.2883 28422TIP3 OH241839 10.659 9.805 3.120 -0.3817 0.3453 -0.4279 28422TIP3 H141840 10.574 9.828 3.084 -0.2355 0.3799 -0.7556 28422TIP3 H241841 10.722 9.855 3.068 -0.3077 2.6226 1.6890 28423TIP3 OH241842 2.770 4.152 1.554 0.0460 0.2098 -0.1329 28423TIP3 H141843 2.704 4.087 1.580 1.5192 -0.8459 1.1070 28423TIP3 H241844 2.811 4.116 1.476 0.7845 -0.3017 0.4879 28424TIP3 OH241845 4.319 5.868 12.809 -0.3470 -0.1756 0.5805 28424TIP3 H141846 4.363 5.953 12.802 -1.1169 0.1614 -0.4704 28424TIP3 H241847 4.229 5.891 12.832 -0.8340 -0.6264 -0.7866 28425TIP3 OH241848 2.024 8.500 12.473 -0.2498 0.2287 0.1334 28425TIP3 H141849 1.935 8.536 12.475 0.2399 1.6099 -1.1437 28425TIP3 H241850 2.076 8.562 12.523 -0.1609 -1.2160 1.9484 28426TIP3 OH241851 11.137 5.696 12.083 0.2952 -0.1287 0.7043 28426TIP3 H141852 11.228 5.718 12.103 0.5180 -1.7350 1.6349 28426TIP3 H241853 11.094 5.692 12.169 -0.2607 -0.9393 0.3985 28427TIP3 OH241854 11.518 8.849 3.629 0.4593 -0.5152 -0.0083 28427TIP3 H141855 11.490 8.805 3.548 -0.2964 -0.2102 0.0756 28427TIP3 H241856 11.442 8.843 3.687 0.1443 1.3173 -0.1726 28428TIP3 OH241857 8.776 8.007 10.628 -0.2723 -0.0967 -1.3372 28428TIP3 H141858 8.721 8.063 10.682 0.2632 -0.1684 -0.7029 28428TIP3 H241859 8.853 8.060 10.608 -0.0145 -0.4096 -1.1921 28429TIP3 OH241860 7.871 7.111 3.647 -0.8140 0.0168 0.4501 28429TIP3 H141861 7.795 7.062 3.679 -0.4048 0.2626 1.8681 28429TIP3 H241862 7.834 7.175 3.586 -1.7832 0.2402 1.2432 28430TIP3 OH241863 4.811 0.746 2.807 0.1503 0.4703 -0.1614 28430TIP3 H141864 4.731 0.704 2.775 1.0911 0.5592 -2.9263 28430TIP3 H241865 4.785 0.836 2.826 -0.4386 0.4974 -1.0145 28431TIP3 OH241866 7.697 4.999 11.324 0.1303 -0.0166 -0.0447 28431TIP3 H141867 7.654 5.033 11.402 0.5575 -1.0369 0.6670 28431TIP3 H241868 7.773 4.951 11.357 0.5393 -0.1543 -1.1154 28432TIP3 OH241869 6.144 2.457 2.331 0.3236 -0.5220 -0.4584 28432TIP3 H141870 6.073 2.435 2.271 0.5860 -1.7853 -0.3297 28432TIP3 H241871 6.223 2.425 2.287 0.9582 1.6364 -1.0065 28433TIP3 OH241872 9.388 0.596 12.473 0.0641 0.1099 0.2973 28433TIP3 H141873 9.413 0.555 12.556 0.5692 -0.2548 -0.0223 28433TIP3 H241874 9.472 0.609 12.428 -0.1660 0.7709 0.0622 28434TIP3 OH241875 1.550 8.514 13.381 0.1772 0.5139 -0.4206 28434TIP3 H141876 1.610 8.588 13.372 -1.7640 2.2831 0.4073 28434TIP3 H241877 1.535 8.485 13.291 -1.5935 3.3970 -1.2036 28435TIP3 OH241878 2.103 6.773 1.546 -0.2232 0.0136 -0.4037 28435TIP3 H141879 2.076 6.863 1.529 -0.7406 -0.0569 0.0228 28435TIP3 H241880 2.096 6.730 1.460 -0.8965 0.1506 -0.4295 28436TIP3 OH241881 6.459 11.510 10.570 -0.5618 -0.2183 0.4847 28436TIP3 H141882 6.515 11.585 10.588 -1.2973 1.3323 -2.8014 28436TIP3 H241883 6.519 11.444 10.534 -0.1421 -0.6262 1.8951 28437TIP3 OH241884 0.604 9.709 3.635 -0.3962 -0.4878 0.6932 28437TIP3 H141885 0.531 9.767 3.660 0.6105 0.1791 2.2632 28437TIP3 H241886 0.597 9.634 3.694 -0.6316 -1.1108 -0.1142 28438TIP3 OH241887 1.118 1.293 11.559 -0.1930 0.6284 0.2359 28438TIP3 H141888 1.088 1.202 11.557 1.0213 0.2120 0.1378 28438TIP3 H241889 1.112 1.318 11.651 2.7636 -0.7555 0.9381 28439TIP3 OH241890 11.196 9.353 4.303 0.2541 -0.3640 0.1292 28439TIP3 H141891 11.149 9.432 4.329 -2.5556 -2.3250 1.5218 28439TIP3 H241892 11.267 9.345 4.366 0.8605 1.2398 -0.3106 28440TIP3 OH241893 8.214 7.063 2.848 -0.4003 -0.3442 -0.6508 28440TIP3 H141894 8.244 7.050 2.938 -0.0221 -1.5116 -0.9363 28440TIP3 H241895 8.135 7.010 2.840 -0.6789 0.0939 -0.8956 28441TIP3 OH241896 2.145 7.080 0.711 -0.1509 -0.1710 -0.5284 28441TIP3 H141897 2.185 7.020 0.774 0.4493 -0.9812 -1.6565 28441TIP3 H241898 2.116 7.024 0.639 -0.2698 0.7997 -1.2600 28442TIP3 OH241899 2.352 10.929 1.161 0.7467 -0.4372 -0.4614 28442TIP3 H141900 2.398 10.858 1.117 -0.6077 -0.9624 -1.0917 28442TIP3 H241901 2.408 10.951 1.236 1.5016 -1.7216 -0.6198 28443TIP3 OH241902 6.412 10.715 3.463 0.4298 0.4071 0.4318 28443TIP3 H141903 6.492 10.690 3.509 1.8794 0.3402 -1.9921 28443TIP3 H241904 6.400 10.808 3.484 0.8062 0.2760 1.2564 28444TIP3 OH241905 1.741 2.920 11.844 0.0745 0.2447 0.1039 28444TIP3 H141906 1.788 2.918 11.927 -2.1300 -2.6722 1.4649 28444TIP3 H241907 1.659 2.966 11.863 0.4113 1.3972 -1.0633 28445TIP3 OH241908 10.700 9.460 4.922 -0.1168 0.2478 -0.4149 28445TIP3 H141909 10.642 9.533 4.946 0.8248 1.8069 -2.5155 28445TIP3 H241910 10.648 9.406 4.864 -0.3312 0.0602 -0.0554 28446TIP3 OH241911 3.519 8.613 11.976 -0.3036 -0.1100 -0.0218 28446TIP3 H141912 3.515 8.627 12.071 -0.7115 1.1699 -0.2105 28446TIP3 H241913 3.428 8.596 11.950 -0.1491 -0.7851 -0.1533 28447TIP3 OH241914 10.799 1.803 4.178 -0.7734 -0.0543 -0.0254 28447TIP3 H141915 10.817 1.875 4.118 -0.3478 -0.0805 0.0717 28447TIP3 H241916 10.721 1.831 4.226 -1.4491 -0.2587 -0.9563 28448TIP3 OH241917 1.874 6.352 3.619 -0.4801 0.0199 -0.1754 28448TIP3 H141918 1.839 6.399 3.695 -1.5056 -0.6260 -0.2419 28448TIP3 H241919 1.965 6.332 3.643 -1.3381 -1.8879 1.7058 28449TIP3 OH241920 7.441 4.485 13.060 -0.5859 0.0485 0.1959 28449TIP3 H141921 7.508 4.425 13.095 0.6820 0.6197 -1.1600 28449TIP3 H241922 7.476 4.572 13.077 -0.7642 0.3488 -0.9335 28450TIP3 OH241923 3.866 5.139 1.088 0.1038 0.2629 0.5221 28450TIP3 H141924 3.912 5.150 1.004 0.1817 -1.0854 0.3549 28450TIP3 H241925 3.935 5.114 1.150 -0.2988 -1.4990 0.3305 28451TIP3 OH241926 6.217 4.891 3.828 -0.0864 -0.0675 -0.5069 28451TIP3 H141927 6.163 4.960 3.791 -1.3929 -0.0618 1.2838 28451TIP3 H241928 6.193 4.812 3.779 -0.2027 0.3368 -1.0983 28452TIP3 OH241929 2.521 3.063 1.606 0.2080 0.3105 -0.3951 28452TIP3 H141930 2.429 3.049 1.586 -0.3355 0.2166 1.8737 28452TIP3 H241931 2.521 3.105 1.692 2.2382 2.4360 -1.2981 28453TIP3 OH241932 8.909 6.772 1.623 -0.0939 0.3898 0.9584 28453TIP3 H141933 8.886 6.697 1.567 2.1873 -0.0708 0.5712 28453TIP3 H241934 8.832 6.828 1.619 -1.0072 -0.8691 -0.5508 28454TIP3 OH241935 4.299 0.387 2.288 0.5833 -0.6171 0.3583 28454TIP3 H141936 4.330 0.475 2.305 -0.2196 -0.2535 0.0300 28454TIP3 H241937 4.273 0.353 2.373 0.7904 -0.4905 0.4700 28455TIP3 OH241938 10.461 11.387 11.645 0.4974 0.0981 0.2225 28455TIP3 H141939 10.537 11.351 11.601 0.1583 0.8628 -1.0315 28455TIP3 H241940 10.387 11.336 11.612 -0.1230 2.4220 -2.3374 28456TIP3 OH241941 2.773 8.351 4.985 0.3294 -0.3047 0.3920 28456TIP3 H141942 2.690 8.399 4.989 -0.4544 -1.5549 -0.2803 28456TIP3 H241943 2.775 8.302 5.067 -0.2288 -1.2461 -0.1405 28457TIP3 OH241944 10.745 1.357 3.045 0.0204 -0.3274 0.3865 28457TIP3 H141945 10.664 1.315 3.077 -0.2664 0.9384 1.3945 28457TIP3 H241946 10.806 1.284 3.033 -0.4704 -1.0859 2.0936 28458TIP3 OH241947 2.637 6.033 4.344 0.0737 -0.0084 -0.2993 28458TIP3 H141948 2.700 6.049 4.415 -1.2450 2.1054 0.5143 28458TIP3 H241949 2.558 6.002 4.389 -1.0523 2.1245 -0.6321 28459TIP3 OH241950 4.282 9.309 13.532 0.2790 -0.4644 -0.8677 28459TIP3 H141951 4.209 9.300 13.595 0.5502 -0.3822 -0.5370 28459TIP3 H241952 4.294 9.221 13.497 0.5675 -0.6573 -0.3009 28460TIP3 OH241953 10.315 2.940 0.599 -0.3251 -0.0694 -0.5553 28460TIP3 H141954 10.326 2.866 0.540 1.4275 0.0697 -0.4492 28460TIP3 H241955 10.317 2.902 0.686 3.7533 0.2715 -0.3188 28461TIP3 OH241956 5.188 6.054 1.557 0.0847 0.1084 -0.2418 28461TIP3 H141957 5.135 6.100 1.492 1.7823 2.0054 -0.3596 28461TIP3 H241958 5.278 6.077 1.535 0.7990 -0.6024 1.7569 28462TIP3 OH241959 1.179 1.787 2.030 0.0231 -0.8280 0.0836 28462TIP3 H141960 1.163 1.733 1.953 -1.8092 -1.1836 0.6558 28462TIP3 H241961 1.266 1.759 2.061 0.7042 -0.8101 -1.6984 28463TIP3 OH241962 8.732 11.317 2.959 -0.3031 0.1249 0.5721 28463TIP3 H141963 8.791 11.344 2.888 -2.3412 0.7089 -1.0296 28463TIP3 H241964 8.758 11.371 3.034 0.1523 1.5538 -0.5591 28464TIP3 OH241965 8.462 8.805 11.958 -0.3715 0.0215 -0.3612 28464TIP3 H141966 8.477 8.777 11.867 0.1258 1.8789 -0.8912 28464TIP3 H241967 8.540 8.777 12.004 0.7275 1.6345 -1.1670 28465TIP3 OH241968 2.772 0.520 0.607 0.0045 0.2127 0.5401 28465TIP3 H141969 2.719 0.573 0.547 0.6163 0.3180 0.0885 28465TIP3 H241970 2.723 0.521 0.690 -1.7895 -1.3876 -0.4064 28466TIP3 OH241971 0.460 1.405 0.735 0.2522 0.7284 0.7680 28466TIP3 H141972 0.553 1.386 0.727 -0.3875 -2.3653 -1.1014 28466TIP3 H241973 0.438 1.452 0.655 -0.3343 -1.7405 -0.6243 28467TIP3 OH241974 11.075 2.883 4.819 0.2057 -0.7390 0.5304 28467TIP3 H141975 11.132 2.958 4.838 -1.1615 0.3900 0.3552 28467TIP3 H241976 11.003 2.891 4.882 0.3896 -2.3354 0.9773 28468TIP3 OH241977 10.083 6.927 0.167 0.7036 0.1806 -0.1975 28468TIP3 H141978 10.140 6.856 0.195 -0.0538 0.4297 2.2036 28468TIP3 H241979 10.128 7.007 0.194 0.2072 0.4776 -0.2140 28469TIP3 OH241980 7.656 10.026 0.019 -0.1849 0.4698 0.3717 28469TIP3 H141981 7.635 9.971 0.095 -1.4864 -0.9538 -0.9471 28469TIP3 H241982 7.611 10.108 0.036 0.0043 0.3864 1.3863 28470TIP3 OH241983 4.864 4.065 13.590 0.4962 0.0125 0.1779 28470TIP3 H141984 4.914 4.136 13.551 -0.4063 0.5270 -0.0687 28470TIP3 H241985 4.803 4.037 13.521 -0.1018 -0.0623 0.7207 28471TIP3 OH241986 7.842 4.369 11.366 -0.2673 -0.1307 -0.0086 28471TIP3 H141987 7.919 4.370 11.309 -0.4614 -0.2675 -0.2764 28471TIP3 H241988 7.768 4.370 11.305 -0.4732 -0.6061 0.2311 28472TIP3 OH241989 -0.023 6.556 3.689 0.7693 1.1498 0.0126 28472TIP3 H141990 0.028 6.570 3.609 1.0930 2.0466 0.3628 28472TIP3 H241991 -0.003 6.465 3.714 1.2224 1.0903 -0.5344 28473TIP3 OH241992 5.164 1.572 3.833 -0.0271 0.1704 -0.0061 28473TIP3 H141993 5.214 1.541 3.758 -1.1288 -2.0127 0.0913 28473TIP3 H241994 5.109 1.498 3.858 -2.4882 2.0498 0.5918 28474TIP3 OH241995 10.899 6.258 9.318 -0.8926 -0.1865 0.4925 28474TIP3 H141996 10.908 6.171 9.278 1.3191 -1.1460 2.7932 28474TIP3 H241997 10.957 6.314 9.267 -0.5713 -0.6217 0.3717 28475TIP3 OH241998 3.715 1.697 0.135 0.5942 -0.3959 0.0629 28475TIP3 H141999 3.655 1.688 0.209 1.1873 -1.1613 0.4611 28475TIP3 H242000 3.766 1.616 0.134 1.6052 0.2149 -0.2774 28476TIP3 OH242001 7.021 0.906 11.366 -0.0081 -0.3664 -0.4376 28476TIP3 H142002 7.007 0.920 11.272 -0.5502 -2.5734 -0.7339 28476TIP3 H242003 6.934 0.886 11.400 0.2514 0.0242 0.4799 28477TIP3 OH242004 10.959 3.768 10.049 0.3253 0.2560 0.5193 28477TIP3 H142005 10.882 3.732 10.004 -0.8523 -0.9407 3.2479 28477TIP3 H242006 11.029 3.763 9.985 -1.2642 -1.1377 -1.2252 28478TIP3 OH242007 11.319 10.246 0.233 -0.2676 -0.4340 0.1085 28478TIP3 H142008 11.374 10.323 0.249 0.3145 -0.3419 -2.0497 28478TIP3 H242009 11.230 10.281 0.232 -0.0878 0.0307 0.1650 28479TIP3 OH242010 8.881 5.870 1.825 -0.5490 -0.5202 -0.5070 28479TIP3 H142011 8.864 5.955 1.783 0.3191 0.0393 0.2465 28479TIP3 H242012 8.815 5.864 1.895 1.9643 1.5643 2.2939 28480TIP3 OH242013 10.324 10.301 1.599 0.0935 -0.7709 -0.4817 28480TIP3 H142014 10.286 10.302 1.512 0.9155 -1.2068 -0.8603 28480TIP3 H242015 10.250 10.287 1.658 -0.5549 0.1917 -1.0518 28481TIP3 OH242016 3.686 7.248 2.014 0.1179 0.3358 0.1295 28481TIP3 H142017 3.745 7.320 2.036 -0.8534 0.5250 2.3564 28481TIP3 H242018 3.603 7.290 1.994 -0.0662 -0.0843 -0.0072 28482TIP3 OH242019 7.672 5.935 10.598 -0.6278 0.0172 0.0682 28482TIP3 H142020 7.759 5.964 10.625 -0.3571 -0.7421 0.0254 28482TIP3 H242021 7.628 6.015 10.569 0.4809 0.2428 -1.0849 28483TIP3 OH242022 3.483 0.677 1.453 -0.1450 -0.1231 0.1395 28483TIP3 H142023 3.462 0.770 1.442 -0.0374 -0.2134 -1.0130 28483TIP3 H242024 3.492 0.644 1.363 -0.0417 -1.2167 0.5357 28484TIP3 OH242025 1.389 9.349 2.540 -0.1139 -0.2098 0.0681 28484TIP3 H142026 1.376 9.300 2.459 -0.5287 -1.7837 1.0503 28484TIP3 H242027 1.300 9.363 2.574 0.1268 -1.0079 1.0687 28485TIP3 OH242028 4.660 4.062 3.893 0.1537 0.2158 -0.2060 28485TIP3 H142029 4.565 4.071 3.884 0.1314 -0.2787 -0.4701 28485TIP3 H242030 4.674 3.968 3.903 0.5150 0.3881 1.0608 28486TIP3 OH242031 9.926 5.003 9.856 -0.1882 -0.2292 -0.0005 28486TIP3 H142032 9.986 4.934 9.886 -1.6473 -1.3518 0.4512 28486TIP3 H242033 9.951 5.019 9.765 1.4490 0.0729 0.4668 28487TIP3 OH242034 7.417 1.132 9.888 -0.0659 0.3084 -0.4750 28487TIP3 H142035 7.475 1.208 9.879 -0.1373 0.5101 0.5593 28487TIP3 H242036 7.465 1.060 9.848 1.9287 -0.0220 2.1896 28488TIP3 OH242037 0.057 4.863 2.082 0.0260 0.5161 0.2894 28488TIP3 H142038 0.143 4.896 2.108 0.8631 -0.6025 -0.9426 28488TIP3 H242039 -0.005 4.909 2.139 1.6037 -0.3852 2.8988 28489TIP3 OH242040 7.978 9.736 1.667 0.1274 -0.6247 -0.2463 28489TIP3 H142041 7.972 9.642 1.685 2.9148 -0.8752 -0.1600 28489TIP3 H242042 7.914 9.751 1.597 -1.1219 -2.3368 0.4526 28490TIP3 OH242043 0.666 7.027 3.794 0.1350 0.4773 -0.1539 28490TIP3 H142044 0.634 6.986 3.713 2.4855 -1.9004 -0.0222 28490TIP3 H242045 0.761 7.027 3.784 0.3693 2.8052 1.4408 28491TIP3 OH242046 1.598 7.555 1.898 0.5251 0.0764 0.0266 28491TIP3 H142047 1.674 7.553 1.839 -0.4671 -2.6998 -1.3540 28491TIP3 H242048 1.590 7.465 1.929 -1.6175 0.5121 0.9022 28492TIP3 OH242049 10.028 4.609 9.190 -0.0804 0.2649 -0.1191 28492TIP3 H142050 10.005 4.698 9.165 3.5405 1.4098 0.1081 28492TIP3 H242051 10.093 4.581 9.125 -1.6688 -2.5982 -0.6561 28493TIP3 OH242052 3.827 5.159 0.506 0.5175 0.3421 -0.1212 28493TIP3 H142053 3.803 5.135 0.417 1.8492 -1.0563 -0.1502 28493TIP3 H242054 3.923 5.165 0.505 0.5061 1.3306 0.9892 28494TIP3 OH242055 5.695 6.171 2.582 0.4808 -0.5266 0.0728 28494TIP3 H142056 5.690 6.089 2.532 0.3294 -0.1155 -0.5994 28494TIP3 H242057 5.742 6.147 2.662 -0.4134 -1.4807 0.3313 28495TIP3 OH242058 9.554 8.570 1.990 -0.0911 0.0623 0.3015 28495TIP3 H142059 9.530 8.649 1.942 0.2683 -0.5434 -0.9112 28495TIP3 H242060 9.644 8.584 2.018 0.2553 -0.2556 -0.6414 28496TIP3 OH242061 0.960 4.741 1.091 -0.9131 0.3184 0.0876 28496TIP3 H142062 1.000 4.686 1.023 1.4197 1.4997 0.3836 28496TIP3 H242063 0.922 4.814 1.043 -0.7190 0.3225 -0.0621 28497TIP3 OH242064 4.251 11.220 12.777 0.5700 -0.0286 -0.1321 28497TIP3 H142065 4.167 11.174 12.782 0.8917 -0.8248 -1.6122 28497TIP3 H242066 4.231 11.309 12.807 -0.9222 -0.0625 -0.9286 28498TIP3 OH242067 2.107 11.486 11.637 0.1168 -0.5455 0.2168 28498TIP3 H142068 2.083 11.401 11.602 -0.2188 0.0625 -1.1297 28498TIP3 H242069 2.171 11.520 11.574 -1.1588 0.9660 -0.3318 28499TIP3 OH242070 0.641 6.071 10.105 0.3486 0.1853 0.5439 28499TIP3 H142071 0.661 6.156 10.065 -3.1887 1.6409 1.4813 28499TIP3 H242072 0.579 6.092 10.175 -0.3670 -3.1613 1.0606 28500TIP3 OH242073 7.401 10.282 1.270 0.4742 0.1759 -0.3077 28500TIP3 H142074 7.360 10.221 1.209 -4.3783 -0.0767 2.7309 28500TIP3 H242075 7.381 10.369 1.234 0.8472 0.0470 -0.8475 28501TIP3 OH242076 0.906 5.067 10.659 -0.0666 -0.1403 0.2162 28501TIP3 H142077 0.852 5.119 10.599 -0.2903 -1.0517 -0.4023 28501TIP3 H242078 0.865 5.078 10.744 -2.7810 -2.6762 -0.5828 28502TIP3 OH242079 2.194 5.039 12.036 0.0145 0.1005 0.6169 28502TIP3 H142080 2.261 5.063 12.100 0.4251 0.2714 0.1315 28502TIP3 H242081 2.121 5.007 12.089 0.6570 -0.5511 1.1368 28503TIP3 OH242082 8.143 8.135 1.741 -0.3513 -0.0952 -0.2786 28503TIP3 H142083 8.207 8.174 1.682 -0.9342 0.0609 -0.8140 28503TIP3 H242084 8.188 8.059 1.779 0.3887 0.4212 -0.1115 28504TIP3 OH242085 3.459 7.060 11.485 0.4076 0.8195 -0.2712 28504TIP3 H142086 3.394 7.019 11.429 0.9609 -0.5319 0.0335 28504TIP3 H242087 3.451 7.015 11.569 2.0971 0.1971 -0.3960 28505TIP3 OH242088 0.132 1.394 2.691 0.3234 -0.1436 0.6755 28505TIP3 H142089 0.171 1.317 2.733 0.3760 -1.2606 -1.2856 28505TIP3 H242090 0.039 1.390 2.714 0.2474 -1.0546 0.2613 28506TIP3 OH242091 10.144 6.170 0.069 0.1019 -0.2245 0.1838 28506TIP3 H142092 10.173 6.100 0.011 -0.1959 0.0319 -0.2843 28506TIP3 H242093 10.073 6.213 0.021 -1.6447 -1.3562 1.6561 28507TIP3 OH242094 1.809 1.224 13.493 -0.0370 0.2637 0.3540 28507TIP3 H142095 1.868 1.242 13.420 -0.4762 0.8665 0.1317 28507TIP3 H242096 1.724 1.259 13.464 -0.4784 -0.5038 0.7032 28508TIP3 OH242097 0.855 3.776 1.660 -0.2180 0.3340 1.1663 28508TIP3 H142098 0.913 3.807 1.591 -1.0836 -1.1773 -0.3094 28508TIP3 H242099 0.912 3.724 1.718 0.0862 -0.4153 0.2204 28509TIP3 OH242100 9.680 5.866 10.079 -0.3205 0.2483 0.0799 28509TIP3 H142101 9.638 5.784 10.106 -0.4901 -0.5503 -2.3686 28509TIP3 H242102 9.765 5.839 10.046 -1.2196 0.6604 -2.8375 28510TIP3 OH242103 7.602 4.747 13.000 0.3679 -0.0788 0.3424 28510TIP3 H142104 7.695 4.729 12.985 0.3334 -0.5759 0.7163 28510TIP3 H242105 7.596 4.763 13.095 -0.0682 -0.9360 0.4688 28511TIP3 OH242106 7.163 7.204 10.646 0.3902 -0.3663 -0.2920 28511TIP3 H142107 7.130 7.226 10.733 0.1854 -0.6291 -0.3013 28511TIP3 H242108 7.133 7.276 10.590 -0.2779 -0.6617 -0.3254 28512TIP3 OH242109 8.559 2.851 13.409 0.0719 0.2388 -0.1115 28512TIP3 H142110 8.488 2.829 13.470 -1.0997 0.3807 -1.3665 28512TIP3 H242111 8.536 2.939 13.377 1.1884 0.5689 -0.0355 28513TIP3 OH242112 8.236 8.880 10.817 -0.0455 0.3299 0.3485 28513TIP3 H142113 8.229 8.784 10.818 1.1736 0.1661 -1.5270 28513TIP3 H242114 8.309 8.898 10.758 0.3509 2.4122 1.3811 28514TIP3 OH242115 4.070 10.304 2.651 0.1218 -0.0327 0.2931 28514TIP3 H142116 4.101 10.277 2.565 -0.0168 -1.3461 0.6254 28514TIP3 H242117 4.146 10.344 2.693 -0.0261 1.3906 -0.7145 28515TIP3 OH242118 2.205 10.531 3.362 0.5215 0.5037 0.4273 28515TIP3 H142119 2.131 10.510 3.420 -0.0244 -1.0516 -0.7580 28515TIP3 H242120 2.207 10.459 3.299 2.1763 1.2613 -0.4431 28516TIP3 OH242121 4.141 4.277 0.878 -0.0756 0.4072 0.2467 28516TIP3 H142122 4.192 4.327 0.941 0.3327 -1.2543 1.3064 28516TIP3 H242123 4.078 4.228 0.931 -0.0838 -0.6234 -0.6603 28517TIP3 OH242124 8.091 4.084 13.028 -0.1577 0.0913 0.2938 28517TIP3 H142125 8.050 4.168 13.049 -0.2076 -0.0707 0.8461 28517TIP3 H242126 8.185 4.100 13.035 -0.1779 -0.0049 0.8115 28518TIP3 OH242127 9.743 1.801 12.946 0.2324 0.4450 0.8593 28518TIP3 H142128 9.787 1.716 12.955 -0.5748 0.1116 1.9236 28518TIP3 H242129 9.750 1.821 12.853 -1.8100 -2.0500 0.0431 28519TIP3 OH242130 5.513 8.930 12.563 0.1424 0.3178 -0.4022 28519TIP3 H142131 5.463 9.008 12.539 -1.5237 -0.0612 1.6166 28519TIP3 H242132 5.550 8.951 12.649 2.8194 0.2388 -1.4325 28520TIP3 OH242133 8.212 4.590 12.157 -0.0819 0.0152 -0.0494 28520TIP3 H142134 8.218 4.495 12.148 1.0314 -0.1584 1.9658 28520TIP3 H242135 8.132 4.614 12.110 0.8614 -1.5825 -2.6349 28521TIP3 OH242136 0.132 9.726 3.839 -0.2160 -0.5957 0.4538 28521TIP3 H142137 0.199 9.786 3.871 0.2366 -0.5615 -0.5442 28521TIP3 H242138 0.107 9.675 3.916 1.4724 -1.1107 0.6940 28522TIP3 OH242139 0.836 8.753 0.493 -0.3495 -0.2309 0.5094 28522TIP3 H142140 0.828 8.721 0.403 -1.4664 0.5747 0.3082 28522TIP3 H242141 0.751 8.793 0.512 -0.4311 -1.1704 2.2395 28523TIP3 OH242142 9.405 1.728 1.711 0.0859 0.2285 0.6134 28523TIP3 H142143 9.377 1.636 1.719 -0.9312 0.4963 0.3210 28523TIP3 H242144 9.378 1.754 1.623 2.8991 0.0151 -0.4247 28524TIP3 OH242145 9.245 0.580 2.206 -0.1440 -0.2370 0.4089 28524TIP3 H142146 9.295 0.499 2.200 -1.1213 -0.8048 -0.4796 28524TIP3 H242147 9.210 0.594 2.117 -1.6766 0.0243 1.0100 28525TIP3 OH242148 3.371 10.348 0.605 -0.1618 -0.3641 0.2905 28525TIP3 H142149 3.429 10.293 0.552 -1.6561 -0.7260 -1.0451 28525TIP3 H242150 3.426 10.378 0.677 1.3948 -1.5194 -0.3555 28526TIP3 OH242151 8.390 3.477 11.624 0.1451 -0.5307 -0.2469 28526TIP3 H142152 8.298 3.455 11.639 0.0374 -0.7603 -1.1472 28526TIP3 H242153 8.438 3.398 11.649 0.2325 0.0196 1.4456 28527TIP3 OH242154 11.573 4.093 0.799 -0.3787 -0.0144 0.2226 28527TIP3 H142155 11.508 4.160 0.776 0.3248 0.3246 -0.8945 28527TIP3 H242156 11.578 4.038 0.721 1.7278 0.8486 -0.3324 28528TIP3 OH242157 9.216 5.889 10.423 -0.0447 0.3271 -0.4624 28528TIP3 H142158 9.150 5.957 10.419 -0.0846 0.4096 1.0495 28528TIP3 H242159 9.276 5.909 10.351 -2.2063 -0.3830 -2.5736 28529TIP3 OH242160 4.360 0.105 0.952 0.1556 -0.8354 -0.2084 28529TIP3 H142161 4.360 0.200 0.963 -2.4713 -0.8066 0.3059 28529TIP3 H242162 4.345 0.092 0.858 1.2396 -0.7704 -0.3983 28530TIP3 OH242163 9.360 0.513 3.121 0.2718 0.5731 -0.7091 28530TIP3 H142164 9.364 0.601 3.159 0.0274 -0.3270 1.5798 28530TIP3 H242165 9.274 0.510 3.079 -0.7289 0.7282 1.2047 28531TIP3 OH242166 1.443 4.753 10.122 0.1185 -0.2661 0.4622 28531TIP3 H142167 1.487 4.680 10.079 -2.7817 -2.5686 1.0658 28531TIP3 H242168 1.491 4.765 10.204 0.2666 -1.9754 0.6530 28532TIP3 OH242169 3.592 2.741 2.543 0.0893 -0.7149 0.7706 28532TIP3 H142170 3.627 2.738 2.632 0.4851 2.2314 0.7933 28532TIP3 H242171 3.669 2.756 2.487 -0.5409 1.5332 0.4057 28533TIP3 OH242172 1.524 6.417 12.363 0.0282 0.0615 -0.3876 28533TIP3 H142173 1.545 6.332 12.324 -1.0430 -0.2958 -0.2336 28533TIP3 H242174 1.435 6.436 12.332 0.3588 1.2642 -0.6410 28534TIP3 OH242175 10.968 6.459 0.815 0.1069 -0.1645 -0.3306 28534TIP3 H142176 10.989 6.413 0.734 -1.6599 -0.3270 -0.7191 28534TIP3 H242177 10.886 6.419 0.845 0.0071 0.8415 0.8043 28535TIP3 OH242178 0.582 3.434 3.550 -0.4666 0.1649 -0.2001 28535TIP3 H142179 0.492 3.464 3.562 -1.0338 0.2608 -3.7720 28535TIP3 H242180 0.583 3.396 3.462 2.5967 -1.4570 0.4022 28536TIP3 OH242181 1.698 2.186 13.004 -0.0261 0.1773 0.1317 28536TIP3 H142182 1.606 2.182 12.979 0.1702 1.6021 -0.9746 28536TIP3 H242183 1.724 2.276 12.984 1.2408 0.2109 1.7733 28537TIP3 OH242184 9.924 7.452 3.817 -0.1559 -0.5507 -0.1365 28537TIP3 H142185 9.931 7.424 3.726 0.0542 1.6736 -0.8564 28537TIP3 H242186 9.895 7.543 3.813 3.6532 0.9787 1.8376 28538TIP3 OH242187 4.005 9.974 9.558 0.0784 -0.0413 -0.3482 28538TIP3 H142188 3.988 10.068 9.554 -2.2334 -0.3925 -0.0966 28538TIP3 H242189 3.986 9.950 9.649 -1.9061 -1.1327 -0.9981 28539TIP3 OH242190 7.869 8.601 12.558 -0.2107 -0.4229 -0.4710 28539TIP3 H142191 7.935 8.534 12.543 0.1800 0.0465 -0.8776 28539TIP3 H242192 7.864 8.609 12.653 1.3704 0.5522 -0.4311 28540TIP3 OH242193 1.279 3.141 0.986 0.9310 0.1611 0.1027 28540TIP3 H142194 1.330 3.189 1.051 0.7715 -0.3051 0.5752 28540TIP3 H242195 1.286 3.049 1.012 -0.4170 0.1119 0.3711 28541TIP3 OH242196 6.831 1.633 0.547 -1.0111 -0.1607 0.3312 28541TIP3 H142197 6.818 1.728 0.540 -0.2771 -0.1354 -0.8851 28541TIP3 H242198 6.922 1.623 0.573 -0.4811 -0.5626 -1.5854 28542TIP3 OH242199 10.294 9.010 4.205 0.0697 -0.5772 -0.2335 28542TIP3 H142200 10.294 8.939 4.269 -0.5706 1.0582 1.6813 28542TIP3 H242201 10.201 9.024 4.184 0.3095 -2.3019 -3.0827 28543TIP3 OH242202 0.539 9.260 1.302 0.4158 -0.3394 0.9065 28543TIP3 H142203 0.502 9.187 1.351 -0.0727 -0.1646 0.8146 28543TIP3 H242204 0.540 9.333 1.364 1.1307 -0.4853 1.0697 28544TIP3 OH242205 3.668 10.673 4.529 0.4763 0.3277 -0.5363 28544TIP3 H142206 3.576 10.664 4.503 0.9886 -0.6874 -2.1503 28544TIP3 H242207 3.709 10.591 4.501 2.3131 1.6296 -1.8655 28545TIP3 OH242208 0.016 6.587 0.305 0.6352 -0.2473 -0.4410 28545TIP3 H142209 0.087 6.564 0.245 0.3051 1.2371 -1.4491 28545TIP3 H242210 -0.020 6.669 0.270 0.1329 0.4288 1.5346 28546TIP3 OH242211 5.366 1.954 4.191 -0.2279 -0.5647 -0.6199 28546TIP3 H142212 5.290 1.965 4.249 0.7080 0.1862 0.5048 28546TIP3 H242213 5.360 1.864 4.160 -3.1313 0.2203 -2.8110 28547TIP3 OH242214 8.382 10.509 12.464 0.1830 -0.2005 -0.1715 28547TIP3 H142215 8.424 10.438 12.512 -0.5362 1.1724 2.7491 28547TIP3 H242216 8.432 10.587 12.487 -0.8968 0.6950 -0.7491 28548TIP3 OH242217 0.296 5.472 2.103 0.3822 0.0858 -0.4091 28548TIP3 H142218 0.390 5.453 2.105 0.4079 0.2564 0.9977 28548TIP3 H242219 0.290 5.563 2.131 -0.1675 0.2189 -0.9644 28549TIP3 OH242220 7.648 5.969 13.021 0.0369 -0.5293 -0.2464 28549TIP3 H142221 7.693 5.948 12.939 -0.3218 -1.4651 -0.2233 28549TIP3 H242222 7.594 6.045 13.001 -0.8321 -1.3700 -1.1701 28550TIP3 OH242223 2.941 4.398 1.313 0.4308 0.0285 -0.0841 28550TIP3 H142224 3.017 4.353 1.348 1.0277 1.8689 1.1659 28550TIP3 H242225 2.955 4.401 1.219 1.2208 -0.8022 -0.0061 28551TIP3 OH242226 5.114 5.404 2.320 0.7298 -0.9612 -0.3761 28551TIP3 H142227 5.027 5.379 2.353 0.5147 0.9869 0.6501 28551TIP3 H242228 5.105 5.495 2.295 3.3476 0.5845 3.3923 28552TIP3 OH242229 6.987 1.648 1.597 0.2701 -0.0839 0.6708 28552TIP3 H142230 7.008 1.618 1.509 0.8797 2.8936 -0.3008 28552TIP3 H242231 7.061 1.619 1.651 0.6919 -0.5010 -0.1147 28553TIP3 OH242232 4.152 8.275 0.605 0.5986 0.6294 0.1868 28553TIP3 H142233 4.160 8.353 0.660 1.4469 1.5130 -1.1429 28553TIP3 H242234 4.063 8.279 0.569 0.2763 0.4049 0.9413 28554TIP3 OH242235 0.636 11.225 13.424 -0.5417 0.0967 0.1362 28554TIP3 H142236 0.541 11.231 13.410 -0.3733 1.0418 -0.7852 28554TIP3 H242237 0.672 11.206 13.338 0.1580 0.4303 0.3467 28555TIP3 OH242238 11.514 6.420 12.608 -0.2275 0.0359 0.3012 28555TIP3 H142239 11.422 6.391 12.610 -0.1197 -0.2787 0.7638 28555TIP3 H242240 11.564 6.339 12.622 0.1617 0.0065 -1.0595 28556TIP3 OH242241 10.847 10.047 13.162 0.3004 -0.9437 0.0010 28556TIP3 H142242 10.798 9.966 13.172 -1.3522 0.0409 0.1509 28556TIP3 H242243 10.841 10.069 13.069 3.0563 -2.3478 -0.6040 28557TIP3 OH242244 4.173 1.278 2.003 -0.1410 0.8142 -0.6538 28557TIP3 H142245 4.183 1.252 2.094 0.1091 1.3753 -0.5173 28557TIP3 H242246 4.081 1.264 1.984 0.4154 -2.7024 -1.3876 28558TIP3 OH242247 8.504 4.697 2.428 0.1130 -0.4436 -0.9896 28558TIP3 H142248 8.450 4.714 2.505 -1.8985 -1.7218 -2.0397 28558TIP3 H242249 8.594 4.709 2.459 -0.6067 -1.0446 1.5885 28559TIP3 OH242250 0.044 5.515 11.713 0.0424 -0.8076 -0.0608 28559TIP3 H142251 0.120 5.560 11.750 -0.3329 -0.5850 0.4455 28559TIP3 H242252 -0.000 5.581 11.660 0.6043 -1.1383 -0.9641 28560TIP3 OH242253 1.294 4.079 10.158 -0.5587 0.3914 0.1503 28560TIP3 H142254 1.365 4.015 10.169 1.2634 2.2967 0.0054 28560TIP3 H242255 1.297 4.103 10.066 -2.2056 -0.3053 -0.1352 28561TIP3 OH242256 1.575 2.492 10.924 -0.5734 0.2181 0.2089 28561TIP3 H142257 1.490 2.473 10.884 -0.0366 -1.0818 -0.3712 28561TIP3 H242258 1.627 2.530 10.854 -0.0135 -0.9438 -0.0160 28562TIP3 OH242259 11.011 9.918 1.688 0.5405 -0.1107 -0.0680 28562TIP3 H142260 11.084 9.888 1.743 -0.4141 0.3520 1.5253 28562TIP3 H242261 11.053 9.961 1.614 1.8881 -1.3758 -0.0840 28563TIP3 OH242262 8.559 10.339 1.791 -0.2689 -0.3039 0.2528 28563TIP3 H142263 8.621 10.332 1.719 0.9740 -0.8644 1.3327 28563TIP3 H242264 8.516 10.254 1.793 -1.2511 0.1559 -0.6283 28564TIP3 OH242265 11.163 7.935 2.604 -0.4626 0.4054 -0.8960 28564TIP3 H142266 11.216 7.917 2.683 -1.8125 0.9028 0.1542 28564TIP3 H242267 11.195 7.871 2.540 -0.7476 -1.4533 0.7146 28565TIP3 OH242268 2.955 10.124 13.040 -0.0436 -0.3710 0.0787 28565TIP3 H142269 3.010 10.086 12.971 0.9713 0.4781 0.3963 28565TIP3 H242270 2.948 10.216 13.018 -3.5134 -0.8406 -1.3515 28566TIP3 OH242271 9.336 9.208 11.866 0.5118 -0.4511 -0.4743 28566TIP3 H142272 9.294 9.283 11.908 1.0166 -0.7858 0.6424 28566TIP3 H242273 9.271 9.138 11.871 -0.3236 0.0986 -2.3182 28567TIP3 OH242274 3.217 9.058 4.566 0.6132 0.2180 0.1518 28567TIP3 H142275 3.126 9.030 4.554 -0.1215 2.1964 0.7382 28567TIP3 H242276 3.244 9.015 4.647 0.6090 -1.2891 -0.6192 28568TIP3 OH242277 10.703 5.846 1.975 -0.0077 0.5837 0.0337 28568TIP3 H142278 10.796 5.828 1.988 0.2442 0.6652 -1.5438 28568TIP3 H242279 10.700 5.937 1.946 -0.6757 0.8655 0.9095 28569TIP3 OH242280 5.052 4.948 2.019 0.2070 -0.1647 0.0467 28569TIP3 H142281 5.073 5.019 1.959 -2.7051 -0.0860 -1.0617 28569TIP3 H242282 5.041 4.991 2.104 -0.2867 0.5362 -0.3615 28570TIP3 OH242283 4.114 5.894 13.594 0.4334 0.6409 0.1579 28570TIP3 H142284 4.087 5.932 13.510 0.6445 2.1922 0.7555 28570TIP3 H242285 4.036 5.850 13.627 0.0868 0.8055 -0.4277 28571TIP3 OH242286 8.149 7.744 1.593 -0.0828 -0.1772 -0.5959 28571TIP3 H142287 8.239 7.717 1.577 0.1420 0.8238 -1.0785 28571TIP3 H242288 8.150 7.780 1.682 0.1284 0.3375 -0.7999 28572TIP3 OH242289 4.859 11.281 9.136 0.0659 -0.2883 -0.6471 28572TIP3 H142290 4.812 11.247 9.060 0.2192 -1.2900 -0.3082 28572TIP3 H242291 4.921 11.211 9.159 3.0116 1.6299 -2.1445 28573TIP3 OH242292 0.069 10.498 9.218 0.1938 0.2122 -0.1099 28573TIP3 H142293 0.027 10.584 9.227 -0.9455 -0.4306 1.1804 28573TIP3 H242294 0.163 10.518 9.211 -0.0098 1.5480 0.5415 28574TIP3 OH242295 5.907 2.952 3.769 0.1212 -0.2149 0.3985 28574TIP3 H142296 5.841 3.018 3.791 1.0145 0.7637 0.2159 28574TIP3 H242297 5.946 2.983 3.687 -0.1732 -1.5446 -0.2847 28575TIP3 OH242298 0.225 9.027 10.933 -0.1685 0.2066 -1.0069 28575TIP3 H142299 0.177 9.016 11.015 -1.0924 -2.2030 -1.7699 28575TIP3 H242300 0.166 9.077 10.877 -1.1013 -1.2269 -1.3490 28576TIP3 OH242301 7.362 4.037 0.515 0.0095 0.9434 -0.5208 28576TIP3 H142302 7.368 3.946 0.485 0.7062 1.1859 -1.1419 28576TIP3 H242303 7.275 4.043 0.556 -0.6424 0.3919 -1.7814 28577TIP3 OH242304 4.974 6.412 3.647 -0.7158 -0.5176 -0.2997 28577TIP3 H142305 5.033 6.366 3.706 0.3499 -0.0115 -0.9352 28577TIP3 H242306 4.998 6.505 3.656 -0.4346 -0.4430 -1.5973 28578TIP3 OH242307 3.861 2.552 4.104 0.3268 0.1785 0.2191 28578TIP3 H142308 3.825 2.639 4.085 0.8005 -0.0825 -2.2659 28578TIP3 H242309 3.801 2.491 4.061 0.3437 -0.7079 1.3998 28579TIP3 OH242310 3.728 5.037 4.772 0.0419 -0.3135 0.4725 28579TIP3 H142311 3.683 5.061 4.853 -1.4744 -0.3599 -0.3287 28579TIP3 H242312 3.756 4.946 4.787 -1.0877 -0.6521 0.5850 28580TIP3 OH242313 6.181 4.306 0.662 1.1268 -0.0247 -0.3771 28580TIP3 H142314 6.198 4.214 0.683 -2.1705 -0.4411 1.1563 28580TIP3 H242315 6.174 4.349 0.747 -1.4164 0.7059 -0.8671 28581TIP3 OH242316 1.783 6.734 4.154 -0.0841 -0.2197 -0.2634 28581TIP3 H142317 1.763 6.666 4.219 -0.0162 1.0031 1.0959 28581TIP3 H242318 1.700 6.749 4.109 -0.1866 -0.9443 -0.3232 28582TIP3 OH242319 1.443 5.227 0.112 0.4624 -0.2053 0.2273 28582TIP3 H142320 1.372 5.284 0.142 1.9660 2.3451 -0.7671 28582TIP3 H242321 1.521 5.261 0.154 1.7526 -0.0709 -2.0935 28583TIP3 OH242322 6.128 10.798 3.892 -0.0974 -0.0722 0.0648 28583TIP3 H142323 6.034 10.803 3.872 0.3022 0.7217 -1.8271 28583TIP3 H242324 6.163 10.880 3.859 1.4787 -0.9230 -0.4441 28584TIP3 OH242325 10.163 8.452 4.530 0.6506 -0.5848 -0.2085 28584TIP3 H142326 10.185 8.361 4.512 1.2782 -0.6196 0.6988 28584TIP3 H242327 10.213 8.474 4.608 1.3358 0.8520 -1.0048 28585TIP3 OH242328 7.312 6.983 12.622 -0.1043 -0.1633 -0.3553 28585TIP3 H142329 7.265 7.010 12.702 -3.6517 -0.3604 -2.1648 28585TIP3 H242330 7.278 6.896 12.603 1.5817 -0.6145 -1.4585 28586TIP3 OH242331 9.501 1.485 2.938 -0.4655 -0.4667 -0.4299 28586TIP3 H142332 9.417 1.481 2.983 -1.1355 -0.3604 -1.6203 28586TIP3 H242333 9.512 1.398 2.900 -1.4388 0.2889 -2.6405 28587TIP3 OH242334 5.883 5.527 1.143 0.2899 0.0419 0.9561 28587TIP3 H142335 5.916 5.611 1.111 -1.9728 0.0862 -1.6173 28587TIP3 H242336 5.924 5.462 1.087 -0.2222 -0.3016 0.9729 28588TIP3 OH242337 9.361 2.518 13.558 0.6720 -0.4990 0.1328 28588TIP3 H142338 9.266 2.519 13.574 0.5705 1.2160 -0.3589 28588TIP3 H242339 9.369 2.516 13.463 0.9912 3.0445 -0.0464 28589TIP3 OH242340 10.982 1.420 9.522 -0.1990 0.1561 -0.4359 28589TIP3 H142341 11.072 1.412 9.553 -0.6963 -1.8176 0.6826 28589TIP3 H242342 10.929 1.396 9.597 -1.6987 1.5346 -1.0002 28590TIP3 OH242343 6.233 1.494 12.579 0.2591 0.1557 0.1722 28590TIP3 H142344 6.186 1.415 12.606 -1.9466 1.2236 -0.2888 28590TIP3 H242345 6.291 1.513 12.653 0.2641 -1.4469 0.6245 28591TIP3 OH242346 6.817 5.033 4.134 -0.1969 -0.3046 0.1516 28591TIP3 H142347 6.767 4.953 4.114 -0.2115 0.0750 -1.5236 28591TIP3 H242348 6.894 5.027 4.077 0.0605 0.6199 0.3991 28592TIP3 OH242349 4.996 4.862 13.564 -0.1469 0.1669 0.6117 28592TIP3 H142350 4.905 4.855 13.592 0.7300 1.6617 4.6001 28592TIP3 H242351 5.006 4.954 13.538 0.0060 -0.2874 -1.0544 28593TIP3 OH242352 8.147 4.536 2.681 0.2070 -0.5814 -0.0024 28593TIP3 H142353 8.133 4.614 2.735 0.1989 -0.4394 -0.2076 28593TIP3 H242354 8.223 4.493 2.721 1.1708 0.3391 -0.7899 28594TIP3 OH242355 0.456 0.864 0.571 -0.0933 -0.3154 -0.8438 28594TIP3 H142356 0.433 0.943 0.620 -0.6543 -1.2922 0.5245 28594TIP3 H242357 0.540 0.837 0.607 0.4819 0.0732 -1.8590 28595TIP3 OH242358 4.057 0.393 9.991 0.2499 -0.4360 -0.3825 28595TIP3 H142359 4.096 0.306 9.987 -1.4241 -1.3281 0.8843 28595TIP3 H242360 3.978 0.381 10.045 -1.6358 1.2503 -2.5420 28596TIP3 OH242361 7.665 7.921 4.664 0.6623 -0.0990 0.4669 28596TIP3 H142362 7.635 7.942 4.752 -0.9767 -1.2370 0.2511 28596TIP3 H242363 7.759 7.908 4.672 0.4906 -0.5121 2.1218 28597TIP3 OH242364 4.591 3.676 3.688 0.5251 -0.1580 0.2149 28597TIP3 H142365 4.581 3.755 3.635 -1.7654 0.4345 1.3784 28597TIP3 H242366 4.570 3.604 3.629 2.3117 0.0730 -0.7654 28598TIP3 OH242367 6.023 1.784 13.388 -0.1277 0.3498 -0.2839 28598TIP3 H142368 6.074 1.786 13.469 -1.4151 -0.7250 0.5933 28598TIP3 H242369 5.938 1.749 13.414 -0.5516 -0.0778 -2.1160 28599TIP3 OH242370 7.888 1.349 11.885 0.7368 -0.7680 0.2782 28599TIP3 H142371 7.858 1.439 11.896 1.2109 -0.5270 -0.3331 28599TIP3 H242372 7.951 1.353 11.813 0.8556 -1.5685 0.3242 28600TIP3 OH242373 1.769 8.599 12.445 -0.2499 0.3450 0.9166 28600TIP3 H142374 1.706 8.655 12.489 -0.2388 1.5722 -0.5386 28600TIP3 H242375 1.787 8.644 12.362 2.9806 0.3574 1.4955 28601TIP3 OH242376 5.123 9.226 4.056 -0.5067 0.5775 -0.3176 28601TIP3 H142377 5.068 9.250 4.130 -4.2397 1.4669 -3.0634 28601TIP3 H242378 5.071 9.161 4.008 0.7886 1.4320 -3.1014 28602TIP3 OH242379 9.170 10.580 4.419 -0.5721 0.0941 -0.2829 28602TIP3 H142380 9.191 10.511 4.357 -1.2166 -0.9576 0.6422 28602TIP3 H242381 9.111 10.638 4.370 -0.6321 -0.4199 -0.8326 28603TIP3 OH242382 0.659 0.736 2.684 -0.6318 0.3882 -0.1903 28603TIP3 H142383 0.688 0.802 2.621 -0.2154 -1.5109 -2.0931 28603TIP3 H242384 0.613 0.671 2.632 -0.7178 -1.0403 1.5489 28604TIP3 OH242385 0.188 4.641 1.440 -0.3905 0.8656 1.5827 28604TIP3 H142386 0.254 4.577 1.467 0.0806 0.4327 -0.4406 28604TIP3 H242387 0.236 4.706 1.389 -1.4871 0.4797 -0.0393 28605TIP3 OH242388 2.373 2.964 2.703 -0.3426 0.5563 -0.4235 28605TIP3 H142389 2.302 2.900 2.706 -0.2019 0.4363 1.5548 28605TIP3 H242390 2.443 2.925 2.754 0.3083 1.6528 -0.4547 28606TIP3 OH242391 9.374 8.099 1.487 0.8112 -0.1551 -0.1459 28606TIP3 H142392 9.442 8.120 1.551 0.2615 0.7374 0.1657 28606TIP3 H242393 9.377 8.004 1.479 1.0828 -0.2630 1.0051 28607TIP3 OH242394 2.592 3.464 12.917 -0.0654 0.3865 0.3340 28607TIP3 H142395 2.616 3.531 12.853 -2.0008 0.3566 -0.4855 28607TIP3 H242396 2.675 3.424 12.943 0.7184 -0.8448 -3.5045 28608TIP3 OH242397 1.965 11.292 11.502 0.3204 0.4744 -0.0493 28608TIP3 H142398 1.907 11.221 11.474 2.0338 -1.8813 1.9545 28608TIP3 H242399 1.980 11.344 11.423 -1.8075 -0.7686 -1.3648 28609TIP3 OH242400 6.922 2.322 4.820 -0.4680 0.8163 -0.2121 28609TIP3 H142401 6.974 2.276 4.754 -0.9136 1.1896 -0.8331 28609TIP3 H242402 6.907 2.409 4.783 -0.7694 1.0119 0.3550 28610TIP3 OH242403 11.037 6.266 2.705 0.0746 1.0166 0.0322 28610TIP3 H142404 11.017 6.203 2.635 -0.2135 2.1086 -0.9147 28610TIP3 H242405 11.087 6.216 2.769 -0.6987 -0.3349 -0.3647 28611TIP3 OH242406 5.991 3.546 11.997 -0.1876 -0.5059 0.0177 28611TIP3 H142407 6.004 3.483 11.926 1.8475 -2.2541 1.7973 28611TIP3 H242408 6.069 3.602 11.993 -0.4302 -0.1364 0.4160 28612TIP3 OH242409 5.478 3.921 11.996 0.2291 -0.3019 -0.1242 28612TIP3 H142410 5.558 3.956 11.957 2.0200 -2.1797 1.5870 28612TIP3 H242411 5.488 3.938 12.090 -1.2111 -0.8985 0.1519 28613TIP3 OH242412 8.055 0.028 12.149 -0.1673 0.0927 0.1602 28613TIP3 H142413 8.124 0.048 12.212 0.6180 0.1871 -0.7186 28613TIP3 H242414 7.975 0.028 12.202 0.3254 1.3187 0.9591 28614TIP3 OH242415 1.811 7.445 4.793 0.0125 -0.1113 0.0938 28614TIP3 H142416 1.836 7.519 4.849 0.9278 0.4434 -0.9959 28614TIP3 H242417 1.892 7.395 4.782 0.0996 0.3373 -1.5019 28615TIP3 OH242418 10.265 6.490 3.723 -0.2205 -0.1120 -0.0261 28615TIP3 H142419 10.272 6.529 3.636 1.3777 -0.0723 0.0758 28615TIP3 H242420 10.225 6.557 3.777 -3.8379 -1.0834 -1.2415 28616TIP3 OH242421 0.778 8.041 11.259 0.5494 -0.0408 0.4560 28616TIP3 H142422 0.814 8.095 11.188 -1.5976 1.3799 0.3502 28616TIP3 H242423 0.740 7.966 11.214 -0.2985 0.5704 0.1287 28617TIP3 OH242424 7.837 9.251 12.465 -0.1801 0.2967 -0.0231 28617TIP3 H142425 7.903 9.313 12.497 -0.6146 0.6373 0.2140 28617TIP3 H242426 7.822 9.193 12.540 2.0796 -1.7051 -0.9985 28618TIP3 OH242427 1.582 5.321 1.569 -0.2046 -0.7491 -0.2275 28618TIP3 H142428 1.572 5.337 1.475 -3.0272 -0.2001 0.0810 28618TIP3 H242429 1.657 5.375 1.594 0.5618 -0.8575 -2.1228 28619TIP3 OH242430 7.408 8.461 0.084 -0.4217 -0.0804 0.3841 28619TIP3 H142431 7.422 8.382 0.031 0.2614 0.0201 0.4047 28619TIP3 H242432 7.346 8.433 0.152 -1.7855 -0.0464 -0.8107 28620TIP3 OH242433 7.180 9.259 11.112 -0.0195 0.7769 0.4842 28620TIP3 H142434 7.185 9.279 11.205 3.0693 2.1422 0.1367 28620TIP3 H242435 7.123 9.327 11.075 -1.3357 0.1688 1.3202 28621TIP3 OH242436 3.225 7.080 10.826 0.4277 -0.3237 0.2873 28621TIP3 H142437 3.247 7.028 10.749 -2.2279 -1.2444 0.0225 28621TIP3 H242438 3.217 7.016 10.896 1.5709 0.3474 1.0475 28622TIP3 OH242439 0.910 4.515 1.762 0.2410 -0.0637 0.3420 28622TIP3 H142440 1.000 4.530 1.734 -0.3120 1.2958 -0.8587 28622TIP3 H242441 0.918 4.471 1.847 2.0067 -1.3430 -0.4287 28623TIP3 OH242442 10.624 2.757 1.248 -0.1494 0.3817 -0.5245 28623TIP3 H142443 10.606 2.775 1.340 -1.6968 2.4666 -1.1695 28623TIP3 H242444 10.718 2.741 1.245 -0.0918 0.1504 1.4245 28624TIP3 OH242445 6.936 7.283 2.031 -0.5541 -0.0168 -0.5139 28624TIP3 H142446 6.850 7.268 2.071 0.0024 -0.1945 0.6723 28624TIP3 H242447 6.988 7.325 2.100 0.8064 -1.4051 -0.6152 28625TIP3 OH242448 10.141 1.862 12.539 -0.6978 -0.2627 -0.3601 28625TIP3 H142449 10.053 1.842 12.570 -0.4056 -2.8570 -0.9479 28625TIP3 H242450 10.197 1.798 12.583 0.9284 1.2817 -0.0480 28626TIP3 OH242451 5.484 2.947 3.982 -0.2633 -0.4220 0.0536 28626TIP3 H142452 5.479 2.855 3.955 -1.6762 -0.4310 0.2710 28626TIP3 H242453 5.393 2.975 3.989 0.1533 1.3709 -1.1978 28627TIP3 OH242454 4.055 7.782 1.557 0.0146 0.3081 0.7187 28627TIP3 H142455 4.073 7.714 1.622 -0.3727 -0.9729 -0.4671 28627TIP3 H242456 3.972 7.821 1.586 -1.5005 -1.9496 -0.2823 28628TIP3 OH242457 2.390 0.735 2.416 -0.3632 0.1765 -0.0128 28628TIP3 H142458 2.385 0.666 2.349 -2.5147 -0.5364 0.8096 28628TIP3 H242459 2.301 0.744 2.449 0.2716 1.8766 1.4318 28629TIP3 OH242460 3.611 3.439 3.132 -0.4054 1.0566 -0.5882 28629TIP3 H142461 3.693 3.402 3.100 -0.1490 -1.0699 2.2290 28629TIP3 H242462 3.549 3.366 3.131 -1.0380 1.5150 1.2896 28630TIP3 OH242463 6.826 10.738 13.571 -0.0066 0.1695 -0.1421 28630TIP3 H142464 6.875 10.747 13.490 0.7737 0.1950 0.3208 28630TIP3 H242465 6.888 10.699 13.632 -0.1757 1.3272 0.8125 28631TIP3 OH242466 1.037 11.453 3.607 0.5324 0.2809 0.2690 28631TIP3 H142467 0.986 11.480 3.530 2.7219 0.6909 -1.1341 28631TIP3 H242468 1.061 11.362 3.588 0.1554 0.0119 1.0409 28632TIP3 OH242469 0.305 9.998 12.417 0.0763 -0.0309 0.1577 28632TIP3 H142470 0.344 9.974 12.333 0.4974 -0.5859 0.5050 28632TIP3 H242471 0.215 10.023 12.396 0.4965 0.9141 -0.6113 28633TIP3 OH242472 8.713 5.897 2.376 -0.2566 -0.2146 0.1456 28633TIP3 H142473 8.806 5.901 2.354 -0.3440 -0.2135 -0.2335 28633TIP3 H242474 8.682 5.987 2.366 -0.0890 -0.0273 1.2309 28634TIP3 OH242475 4.775 9.668 12.274 0.0644 -0.0465 -0.3445 28634TIP3 H142476 4.777 9.643 12.367 -0.0221 0.2720 -0.2551 28634TIP3 H242477 4.822 9.597 12.229 1.9866 0.8197 0.1931 28635TIP3 OH242478 7.246 8.952 12.680 -0.4170 -0.5152 -1.1578 28635TIP3 H142479 7.330 8.936 12.636 -0.1997 -1.5340 -0.4022 28635TIP3 H242480 7.220 9.039 12.650 1.5442 0.3785 -0.4231 28636TIP3 OH242481 10.187 4.054 0.555 -0.3347 0.4619 -0.5230 28636TIP3 H142482 10.242 3.982 0.587 2.0997 2.2239 -0.4663 28636TIP3 H242483 10.203 4.056 0.461 -1.0422 0.4298 -0.6467 28637TIP3 OH242484 10.215 5.566 13.018 0.0748 0.2866 0.4232 28637TIP3 H142485 10.217 5.660 13.037 -0.4584 0.3156 0.3414 28637TIP3 H242486 10.200 5.561 12.924 0.4068 0.1168 0.3760 28638TIP3 OH242487 2.064 11.353 3.777 0.5602 -0.1347 -0.0688 28638TIP3 H142488 2.026 11.284 3.723 0.5636 -0.8732 0.8471 28638TIP3 H242489 2.041 11.329 3.866 1.0301 0.7655 0.3084 28639TIP3 OH242490 10.066 10.342 12.706 -0.4792 0.7082 0.2102 28639TIP3 H142491 9.972 10.324 12.708 -0.0591 -1.8098 1.3512 28639TIP3 H242492 10.089 10.345 12.613 -1.0708 -2.9836 -0.2025 28640TIP3 OH242493 3.770 6.074 0.056 0.3739 -0.1530 -0.1335 28640TIP3 H142494 3.733 5.986 0.052 0.6321 -0.2969 0.6062 28640TIP3 H242495 3.829 6.078 -0.020 -1.3160 0.1781 -1.4885 28641TIP3 OH242496 2.489 9.945 5.109 -0.6040 0.8498 -0.5117 28641TIP3 H142497 2.405 9.927 5.066 -1.2568 0.5025 0.8633 28641TIP3 H242498 2.522 9.859 5.134 -1.8981 1.1732 2.6895 28642TIP3 OH242499 2.844 7.702 11.749 0.2729 -0.6603 0.0544 28642TIP3 H142500 2.940 7.700 11.752 0.3503 1.1369 -0.1541 28642TIP3 H242501 2.821 7.645 11.676 1.1716 -1.1914 0.1755 28643TIP3 OH242502 10.217 0.727 10.063 -0.1538 0.4383 -0.5305 28643TIP3 H142503 10.213 0.781 10.142 -1.1575 0.1978 -0.3999 28643TIP3 H242504 10.149 0.764 10.006 -1.4189 -1.1665 -0.1122 28644TIP3 OH242505 5.493 0.539 1.015 -0.2521 0.0824 -0.7108 28644TIP3 H142506 5.512 0.551 0.922 -0.2628 0.3645 -0.6771 28644TIP3 H242507 5.560 0.590 1.060 0.2636 -0.7301 -0.5444 28645TIP3 OH242508 9.404 3.950 5.012 0.0390 0.2442 -0.1489 28645TIP3 H142509 9.435 4.031 4.971 0.9059 0.1069 0.2148 28645TIP3 H242510 9.309 3.953 5.001 0.1767 0.5839 -1.4714 28646TIP3 OH242511 5.445 1.492 2.049 0.5216 -0.0862 0.5231 28646TIP3 H142512 5.540 1.503 2.056 0.3188 0.9447 2.0387 28646TIP3 H242513 5.422 1.428 2.117 -0.0351 0.8002 1.1890 28647TIP3 OH242514 11.155 7.403 13.566 -0.3629 -0.1068 0.0062 28647TIP3 H142515 11.200 7.370 13.644 -0.2875 1.2342 0.5502 28647TIP3 H242516 11.209 7.373 13.493 -1.9693 -3.9614 0.1603 28648TIP3 OH242517 3.113 10.025 1.834 0.2865 0.2728 0.3749 28648TIP3 H142518 3.160 9.966 1.893 0.4946 -0.5947 -0.6181 28648TIP3 H242519 3.148 10.004 1.747 -0.7814 0.7504 -0.1901 28649TIP3 OH242520 3.763 6.146 4.040 -0.8383 -0.6900 0.5465 28649TIP3 H142521 3.699 6.178 3.977 0.8343 -0.1228 -0.9540 28649TIP3 H242522 3.733 6.057 4.062 -1.3894 -0.9679 -1.1830 28650TIP3 OH242523 1.581 2.118 4.056 0.1383 -0.6144 0.5358 28650TIP3 H142524 1.538 2.186 4.005 1.3530 1.2165 1.8549 28650TIP3 H242525 1.633 2.069 3.991 -0.2638 0.0937 -0.3389 28651TIP3 OH242526 0.301 6.104 1.337 0.2971 -0.2955 0.1436 28651TIP3 H142527 0.235 6.151 1.389 0.2061 -0.3476 0.0753 28651TIP3 H242528 0.334 6.169 1.276 -0.2652 -0.4796 -0.3585 28652TIP3 OH242529 10.428 5.327 9.918 -0.0622 0.5237 0.4776 28652TIP3 H142530 10.367 5.268 9.962 -0.5631 -0.1159 -1.0059 28652TIP3 H242531 10.514 5.303 9.955 -0.3144 -0.8322 0.2639 28653TIP3 OH242532 2.281 9.315 11.072 -0.3293 -0.3253 -0.0070 28653TIP3 H142533 2.315 9.225 11.081 0.8498 -0.0641 -1.4223 28653TIP3 H242534 2.246 9.318 10.983 1.4950 1.1538 -0.7399 28654TIP3 OH242535 4.594 0.887 0.432 0.1965 -1.1611 0.0965 28654TIP3 H142536 4.506 0.849 0.423 -0.5682 0.6086 -0.2889 28654TIP3 H242537 4.581 0.981 0.417 2.3259 -0.9832 -0.9450 28655TIP3 OH242538 7.222 4.276 10.919 0.5991 -0.3349 0.0073 28655TIP3 H142539 7.126 4.282 10.918 0.5495 -0.8555 0.6726 28655TIP3 H242540 7.248 4.331 10.993 0.7122 -1.2043 0.6390 28656TIP3 OH242541 9.385 10.279 1.577 -0.3056 -0.1274 -0.5149 28656TIP3 H142542 9.438 10.334 1.519 1.1752 -0.7000 0.2244 28656TIP3 H242543 9.385 10.326 1.661 -2.1137 0.5079 -0.8213 28657TIP3 OH242544 10.690 7.320 4.614 -0.0519 0.7416 -0.2998 28657TIP3 H142545 10.739 7.244 4.645 -0.4681 0.2627 -0.8005 28657TIP3 H242546 10.758 7.385 4.593 0.2949 0.5891 0.3160 28658TIP3 OH242547 8.193 8.725 2.998 0.2742 0.1974 -0.0374 28658TIP3 H142548 8.228 8.697 3.083 -1.5662 -1.9858 0.1158 28658TIP3 H242549 8.268 8.726 2.940 1.2866 -0.0456 1.2200 28659TIP3 OH242550 11.075 7.134 13.032 0.1847 0.4940 -0.4674 28659TIP3 H142551 11.116 7.175 13.108 -0.8402 -0.3289 0.5712 28659TIP3 H242552 10.982 7.129 13.056 -0.0704 -0.2531 -1.5660 28660TIP3 OH242553 8.340 1.609 3.171 -0.7658 -0.0660 -0.0475 28660TIP3 H142554 8.352 1.672 3.100 1.4971 -0.7690 -0.3463 28660TIP3 H242555 8.284 1.541 3.133 -1.2475 0.5649 -0.4883 28661TIP3 OH242556 2.715 0.847 11.696 0.4707 -0.4049 -0.0100 28661TIP3 H142557 2.633 0.799 11.688 0.2577 0.0560 -0.6342 28661TIP3 H242558 2.779 0.794 11.648 0.3171 -0.2471 -0.3870 28662TIP3 OH242559 1.347 6.310 1.456 0.8371 0.1067 0.5274 28662TIP3 H142560 1.256 6.335 1.438 1.7337 2.6075 -1.1177 28662TIP3 H242561 1.344 6.263 1.540 -2.0954 -1.1267 -0.1509 28663TIP3 OH242562 0.407 4.705 12.937 -0.0738 -0.2628 0.3336 28663TIP3 H142563 0.498 4.734 12.942 0.4543 -1.3310 -1.8558 28663TIP3 H242564 0.387 4.672 13.025 1.4346 0.5457 1.0073 28664TIP3 OH242565 9.734 2.401 0.919 -0.3229 -0.6321 0.3148 28664TIP3 H142566 9.766 2.312 0.905 0.8699 -0.1112 -0.4491 28664TIP3 H242567 9.802 2.457 0.882 0.4230 0.6986 3.3267 28665TIP3 OH242568 1.316 7.137 3.683 -0.2262 0.0413 0.0088 28665TIP3 H142569 1.368 7.060 3.660 -0.3303 -0.3992 1.2020 28665TIP3 H242570 1.348 7.206 3.625 -0.3544 -0.9654 -1.3101 28666TIP3 OH242571 9.192 1.626 4.511 0.5237 0.4548 -0.2171 28666TIP3 H142572 9.200 1.532 4.497 1.6682 0.6143 -0.7000 28666TIP3 H242573 9.120 1.652 4.453 0.2274 -0.1138 -0.1135 28667TIP3 OH242574 3.126 9.046 10.122 -0.6270 0.2513 0.2056 28667TIP3 H142575 3.079 8.999 10.191 0.0574 0.2354 0.6666 28667TIP3 H242576 3.177 9.112 10.169 -1.6660 1.5584 -0.4331 28668TIP3 OH242577 11.311 7.788 4.241 -0.0996 1.0839 0.0599 28668TIP3 H142578 11.384 7.837 4.278 -0.2935 1.5795 -0.2048 28668TIP3 H242579 11.340 7.762 4.154 -0.5650 2.0844 -0.4193 28669TIP3 OH242580 10.368 1.118 1.106 -0.1369 -0.4277 -0.0515 28669TIP3 H142581 10.335 1.125 1.017 -0.7758 -0.2533 0.1957 28669TIP3 H242582 10.336 1.034 1.138 -0.8803 0.0121 0.3963 28670TIP3 OH242583 4.708 2.025 3.717 -0.1183 -0.6874 -0.7395 28670TIP3 H142584 4.617 2.034 3.689 -0.7154 -0.8073 1.0503 28670TIP3 H242585 4.756 2.006 3.636 -1.5964 -0.1773 -1.7849 28671TIP3 OH242586 2.909 4.289 2.530 -0.3886 0.6509 -0.1186 28671TIP3 H142587 2.974 4.246 2.475 0.4289 1.1271 0.4456 28671TIP3 H242588 2.944 4.377 2.544 -1.2902 1.0041 -0.0175 28672TIP3 OH242589 6.554 2.406 2.936 -0.0905 0.1294 0.2746 28672TIP3 H142590 6.603 2.444 3.008 -1.7367 0.2415 1.3827 28672TIP3 H242591 6.583 2.455 2.859 1.3500 0.3178 0.9088 28673TIP3 OH242592 0.499 5.285 2.904 0.0491 -0.8471 0.4094 28673TIP3 H142593 0.578 5.329 2.872 -0.6407 -0.4180 -0.7478 28673TIP3 H242594 0.519 5.192 2.895 1.0529 -0.7922 1.7274 28674TIP3 OH242595 2.108 4.245 4.552 -0.5034 0.3622 -0.7466 28674TIP3 H142596 2.057 4.315 4.593 -0.0391 0.3513 -0.1331 28674TIP3 H242597 2.129 4.186 4.624 0.7494 0.5966 -0.8950 28675TIP3 OH242598 4.726 2.986 1.108 0.2802 -0.1140 -0.4696 28675TIP3 H142599 4.697 3.077 1.104 -0.2432 -0.1005 2.0114 28675TIP3 H242600 4.648 2.935 1.087 0.5659 -0.0179 -1.8299 28676TIP3 OH242601 11.136 9.552 3.803 0.2064 0.0818 0.1287 28676TIP3 H142602 11.119 9.515 3.716 -0.7242 1.1146 -0.1530 28676TIP3 H242603 11.228 9.580 3.799 0.0083 0.6514 -0.7323 28677TIP3 OH242604 5.204 4.706 3.241 -0.0659 0.0027 0.0556 28677TIP3 H142605 5.134 4.769 3.254 -1.0426 -1.1991 0.8717 28677TIP3 H242606 5.224 4.712 3.147 -1.1194 0.5122 -0.1593 28678TIP3 OH242607 8.854 5.496 1.016 -0.0118 0.1470 0.3081 28678TIP3 H142608 8.783 5.431 1.016 1.3790 -1.5020 -1.5344 28678TIP3 H242609 8.861 5.523 0.925 1.3205 0.7450 0.5672 28679TIP3 OH242610 3.515 2.912 3.396 0.0349 0.0924 0.0110 28679TIP3 H142611 3.571 2.868 3.459 -0.1495 0.8334 0.7041 28679TIP3 H242612 3.544 2.880 3.311 0.2639 -0.9387 0.4725 28680TIP3 OH242613 6.473 1.882 4.281 0.3586 -0.1075 -0.4216 28680TIP3 H142614 6.439 1.875 4.371 0.4092 -0.3764 -0.4222 28680TIP3 H242615 6.500 1.793 4.259 2.5806 0.3668 0.1780 28681TIP3 OH242616 10.000 11.503 10.457 0.0196 0.4893 0.9222 28681TIP3 H142617 10.032 11.518 10.546 1.0827 -2.1086 1.0719 28681TIP3 H242618 9.909 11.475 10.468 0.5872 -1.2927 1.3859 28682TIP3 OH242619 1.071 0.279 0.989 0.1107 0.8229 -0.3587 28682TIP3 H142620 1.029 0.232 0.917 0.5680 -0.9865 0.5076 28682TIP3 H242621 1.000 0.331 1.027 -1.1242 -1.2002 0.2764 28683TIP3 OH242622 8.759 9.048 9.144 -0.1750 -0.0890 -0.3373 28683TIP3 H142623 8.834 9.074 9.091 -1.7310 1.4192 -1.9637 28683TIP3 H242624 8.741 9.124 9.200 -1.6456 0.4107 -1.4135 28684TIP3 OH242625 0.447 1.458 10.197 0.3649 0.1718 -0.8836 28684TIP3 H142626 0.391 1.525 10.158 0.8683 0.8987 -0.3621 28684TIP3 H242627 0.505 1.505 10.256 0.1148 -0.8300 0.1925 28685TIP3 OH242628 5.367 9.359 9.987 0.2544 -0.6208 0.2948 28685TIP3 H142629 5.285 9.406 9.970 1.6800 1.6121 -0.9508 28685TIP3 H242630 5.352 9.314 10.070 -1.5644 1.3627 1.1426 28686TIP3 OH242631 10.585 10.100 3.216 0.1352 0.0844 0.0990 28686TIP3 H142632 10.503 10.079 3.172 1.0362 -0.3342 -1.4729 28686TIP3 H242633 10.561 10.164 3.283 -1.2650 1.0389 -1.2539 28687TIP3 OH242634 3.247 3.012 5.233 -1.2051 0.4375 0.6183 28687TIP3 H142635 3.328 3.014 5.183 -1.3229 -0.0538 0.3934 28687TIP3 H242636 3.264 3.064 5.311 -0.7246 0.4538 0.5013 28688TIP3 OH242637 3.858 10.373 9.116 0.1577 -0.0360 -0.2982 28688TIP3 H142638 3.883 10.308 9.050 -0.1033 -0.4219 -0.0254 28688TIP3 H242639 3.780 10.335 9.158 -1.0615 1.2526 -1.3135 28689TIP3 OH242640 8.725 3.163 1.921 -0.2234 -0.1151 -0.0815 28689TIP3 H142641 8.669 3.116 1.859 -0.5489 0.4262 -0.2087 28689TIP3 H242642 8.665 3.215 1.973 0.0378 -0.6741 0.7991 28690TIP3 OH242643 7.742 2.797 13.417 -0.2124 -0.2721 0.0835 28690TIP3 H142644 7.827 2.758 13.396 -0.3000 -1.1477 1.2487 28690TIP3 H242645 7.707 2.741 13.486 -1.0583 0.9796 0.6984 28691TIP3 OH242646 1.398 5.806 2.227 0.4424 -0.5391 0.3704 28691TIP3 H142647 1.480 5.826 2.182 -0.8969 1.9109 -1.2379 28691TIP3 H242648 1.392 5.873 2.295 0.8237 -2.1668 2.0994 28692TIP3 OH242649 0.847 0.010 4.485 -0.1181 0.0617 0.1409 28692TIP3 H142650 0.814 -0.068 4.441 1.1626 -0.3618 -0.1108 28692TIP3 H242651 0.827 0.082 4.425 -2.9661 0.2670 1.1659 28693TIP3 OH242652 9.175 1.582 12.077 -0.1430 0.0414 0.1364 28693TIP3 H142653 9.186 1.538 12.161 0.7883 0.9452 0.5064 28693TIP3 H242654 9.092 1.629 12.086 -0.8331 -1.0890 -0.0374 28694TIP3 OH242655 5.912 8.601 1.345 -0.1995 -0.0254 0.1518 28694TIP3 H142656 5.976 8.667 1.369 -0.8309 -0.1544 2.5070 28694TIP3 H242657 5.842 8.611 1.410 -0.3669 -2.9079 0.5648 28695TIP3 OH242658 2.774 5.918 3.871 -0.8128 0.4739 -0.1673 28695TIP3 H142659 2.697 5.894 3.923 0.9661 -0.5410 2.2169 28695TIP3 H242660 2.816 5.835 3.851 -0.7087 0.9576 -2.1104 28696TIP3 OH242661 1.461 6.267 3.898 0.3028 0.0975 0.2175 28696TIP3 H142662 1.510 6.230 3.825 0.6009 0.8795 0.0212 28696TIP3 H242663 1.385 6.209 3.907 1.6736 -1.6807 1.0877 28697TIP3 OH242664 4.147 1.945 3.185 -0.0818 0.6009 -0.4891 28697TIP3 H142665 4.151 1.975 3.275 0.4029 3.2649 -1.3108 28697TIP3 H242666 4.143 2.025 3.133 2.9702 -0.6775 -3.0293 28698TIP3 OH242667 6.701 5.748 2.326 0.2348 0.1187 -0.2693 28698TIP3 H142668 6.739 5.796 2.252 1.2529 0.5410 0.4904 28698TIP3 H242669 6.615 5.787 2.338 -0.0252 -0.1031 -1.3619 28699TIP3 OH242670 3.399 4.486 2.243 -0.0493 0.7638 0.5297 28699TIP3 H142671 3.397 4.399 2.203 2.3347 1.1019 -0.5294 28699TIP3 H242672 3.406 4.468 2.337 -2.0964 -0.0961 0.5740 28700TIP3 OH242673 5.264 3.774 3.614 -0.4072 -0.0254 0.5904 28700TIP3 H142674 5.310 3.845 3.568 -1.1305 0.7252 1.0010 28700TIP3 H242675 5.172 3.789 3.596 -0.5030 -2.0606 -0.9935 28701TIP3 OH242676 1.240 0.995 0.522 0.1812 0.0866 0.0361 28701TIP3 H142677 1.166 1.056 0.516 0.5804 0.5150 -0.6271 28701TIP3 H242678 1.313 1.050 0.550 -0.0571 -0.6056 2.2346 28702TIP3 OH242679 0.147 4.177 4.287 0.3061 0.1791 0.3582 28702TIP3 H142680 0.192 4.262 4.282 -0.4008 0.5429 -0.1023 28702TIP3 H242681 0.070 4.194 4.341 -0.2279 0.0188 -0.3426 28703TIP3 OH242682 10.196 6.483 12.660 0.3926 0.5024 0.6574 28703TIP3 H142683 10.224 6.451 12.746 0.4347 2.2016 1.3072 28703TIP3 H242684 10.103 6.503 12.671 -0.0612 -0.9122 -0.2342 28704TIP3 OH242685 2.667 2.506 2.873 -0.9708 -0.6704 0.3134 28704TIP3 H142686 2.748 2.507 2.925 -0.2804 0.2764 -0.7541 28704TIP3 H242687 2.694 2.473 2.788 -1.4317 0.8595 -0.4581 28705TIP3 OH242688 2.937 2.882 11.817 0.2219 0.1822 0.0462 28705TIP3 H142689 2.908 2.973 11.817 -1.5903 -0.3563 -0.9844 28705TIP3 H242690 3.010 2.880 11.755 0.4832 0.9843 0.3165 28706TIP3 OH242691 4.614 10.485 9.493 0.8180 -0.1655 -0.1947 28706TIP3 H142692 4.617 10.442 9.407 0.7013 0.2126 -0.3920 28706TIP3 H242693 4.606 10.413 9.555 3.8297 -0.6811 -0.2672 28707TIP3 OH242694 7.497 8.853 1.505 -0.0318 0.5170 -0.2599 28707TIP3 H142695 7.515 8.860 1.412 -0.3790 0.8052 -0.3071 28707TIP3 H242696 7.573 8.893 1.548 1.5821 -2.2503 -0.3140 28708TIP3 OH242697 4.830 8.660 1.932 -0.1458 0.1571 0.7972 28708TIP3 H142698 4.862 8.727 1.871 -0.3826 -1.1335 -0.8027 28708TIP3 H242699 4.841 8.699 2.018 2.7307 1.0527 0.1285 28709TIP3 OH242700 4.145 3.171 5.347 -0.0531 0.7029 -0.1433 28709TIP3 H142701 4.179 3.247 5.393 0.8649 0.3315 -0.1883 28709TIP3 H242702 4.101 3.207 5.270 2.5274 1.1123 -1.5368 28710TIP3 OH242703 1.492 8.173 10.762 -0.2662 -0.5194 -0.1551 28710TIP3 H142704 1.586 8.190 10.766 -0.3232 -0.3803 0.7717 28710TIP3 H242705 1.466 8.159 10.853 -1.0236 -1.2260 -0.4654 28711TIP3 OH242706 8.256 1.525 1.460 -0.1640 -0.2967 -0.6991 28711TIP3 H142707 8.331 1.585 1.460 1.5293 -2.2654 0.7720 28711TIP3 H242708 8.293 1.441 1.432 -1.4601 -1.6721 1.4755 28712TIP3 OH242709 10.553 1.805 3.500 -0.0224 -0.1036 0.0413 28712TIP3 H142710 10.565 1.819 3.594 -1.8056 -0.3134 0.3354 28712TIP3 H242711 10.612 1.733 3.479 0.0749 -0.3470 1.0927 28713TIP3 OH242712 3.951 3.854 5.164 0.2790 0.6355 0.3594 28713TIP3 H142713 3.902 3.895 5.093 -0.5350 -0.3056 0.3644 28713TIP3 H242714 3.951 3.919 5.235 0.6199 1.3554 -0.2847 28714TIP3 OH242715 1.384 3.211 3.878 0.5932 -1.1525 -0.7204 28714TIP3 H142716 1.454 3.271 3.850 0.4510 -0.6090 0.0490 28714TIP3 H242717 1.430 3.131 3.904 0.9353 -0.7972 -0.2142 28715TIP3 OH242718 3.084 0.449 3.894 -0.2073 0.1792 -0.1440 28715TIP3 H142719 3.055 0.432 3.983 -0.0755 0.7604 0.0158 28715TIP3 H242720 3.008 0.487 3.850 0.0811 1.0363 0.0736 28716TIP3 OH242721 5.640 4.071 1.155 0.2253 -0.1789 0.3562 28716TIP3 H142722 5.629 4.049 1.062 1.4703 0.7112 -0.0216 28716TIP3 H242723 5.570 4.133 1.173 0.3542 0.1220 -0.1558 28717TIP3 OH242724 7.440 11.117 3.774 0.2266 -0.0818 0.6625 28717TIP3 H142725 7.393 11.042 3.736 0.5173 -0.1936 0.5239 28717TIP3 H242726 7.379 11.153 3.838 -0.4914 0.4374 -0.2879 28718TIP3 OH242727 2.148 4.095 2.223 0.2567 -0.3808 -0.0603 28718TIP3 H142728 2.188 4.182 2.223 -0.3566 -0.0731 1.1705 28718TIP3 H242729 2.195 4.048 2.292 0.0414 -0.7644 -0.1756 28719TIP3 OH242730 2.780 3.963 5.200 0.3820 -0.0272 0.2350 28719TIP3 H142731 2.779 4.047 5.246 -0.7487 0.0479 0.1006 28719TIP3 H242732 2.763 3.898 5.269 1.4683 -0.1815 0.3755 28720TIP3 OH242733 5.253 6.056 3.721 0.2801 0.2032 -0.1245 28720TIP3 H142734 5.188 5.991 3.747 -1.2797 2.0958 0.9369 28720TIP3 H242735 5.336 6.021 3.755 -0.9310 0.1413 3.0983 28721TIP3 OH242736 10.562 9.237 3.381 -0.2874 -0.2728 -0.5279 28721TIP3 H142737 10.623 9.201 3.446 -1.4492 0.0669 0.8015 28721TIP3 H242738 10.528 9.161 3.335 1.0224 -0.4800 -1.2124 28722TIP3 OH242739 7.033 2.775 2.599 0.3419 -0.3284 0.1627 28722TIP3 H142740 7.097 2.774 2.671 -1.2013 2.3349 1.7344 28722TIP3 H242741 7.080 2.816 2.526 0.1779 3.2537 1.8185 28723TIP3 OH242742 2.488 0.987 3.880 -0.6750 0.4909 0.1589 28723TIP3 H142743 2.431 0.990 3.803 -0.4423 -0.8185 -0.0882 28723TIP3 H242744 2.428 0.993 3.954 -0.9664 0.9656 -0.1044 28724TIP3 OH242745 9.550 5.897 0.319 -0.5372 -0.0521 -0.7317 28724TIP3 H142746 9.489 5.910 0.247 -0.7241 0.0249 -0.5599 28724TIP3 H242747 9.550 5.980 0.366 1.4100 0.7358 -2.0160 28725TIP3 OH242748 3.773 8.715 11.165 -0.6988 -0.2228 0.1179 28725TIP3 H142749 3.777 8.668 11.081 -1.6363 0.7195 -0.4737 28725TIP3 H242750 3.684 8.750 11.169 -0.7035 -0.3311 1.5697 28726TIP3 OH242751 9.139 4.946 9.641 -0.1891 -0.2463 0.1375 28726TIP3 H142752 9.098 4.985 9.564 0.4774 -0.2279 -0.2131 28726TIP3 H242753 9.177 5.020 9.688 -0.2796 -0.3003 0.2987 28727TIP3 OH242754 0.535 5.022 2.872 0.0072 0.6903 0.3416 28727TIP3 H142755 0.512 4.993 2.783 2.1904 0.7258 -0.2962 28727TIP3 H242756 0.473 4.976 2.929 -0.3999 -0.6150 -1.0925 28728TIP3 OH242757 3.032 4.061 1.390 -0.0975 0.4394 -0.3965 28728TIP3 H142758 3.078 4.136 1.353 0.3102 -0.2425 -1.3093 28728TIP3 H242759 2.969 4.036 1.322 -0.9067 0.5468 0.2976 28729TIP3 OH242760 0.537 0.430 2.180 -0.1028 0.2449 -0.5781 28729TIP3 H142761 0.477 0.386 2.240 1.0633 -0.6040 0.0266 28729TIP3 H242762 0.499 0.418 2.093 -1.2418 0.5002 -0.1199 28730TIP3 OH242763 4.118 7.599 11.569 0.5670 -0.1891 0.5662 28730TIP3 H142764 4.182 7.641 11.626 -2.5370 2.2229 2.6246 28730TIP3 H242765 4.103 7.662 11.499 1.0627 -1.1523 -0.4325 28731TIP3 OH242766 4.966 7.751 4.266 -0.3678 0.2612 0.6233 28731TIP3 H142767 4.876 7.779 4.249 -0.7355 -0.2400 1.6601 28731TIP3 H242768 4.957 7.661 4.299 0.6627 -0.5480 -1.1449 28732TIP3 OH242769 3.409 1.270 4.640 -0.3169 0.5392 0.3950 28732TIP3 H142770 3.361 1.254 4.721 -1.8740 0.5703 -0.4710 28732TIP3 H242771 3.465 1.345 4.659 -0.7827 0.6471 1.3912 28733TIP3 OH242772 3.717 1.182 2.732 0.2874 0.1669 0.0995 28733TIP3 H142773 3.731 1.089 2.719 -0.2088 -0.2848 2.3339 28733TIP3 H242774 3.663 1.187 2.811 0.1547 2.3424 -0.0694 28734TIP3 OH242775 8.167 1.591 2.249 -0.3640 -0.2170 -0.7728 28734TIP3 H142776 8.145 1.498 2.248 1.5965 -0.8162 1.9019 28734TIP3 H242777 8.082 1.635 2.251 -1.3237 -1.9548 -1.3089 28735TIP3 OH242778 2.643 6.753 10.850 0.8058 -0.3532 -0.1839 28735TIP3 H142779 2.687 6.727 10.931 0.1870 1.7985 0.9190 28735TIP3 H242780 2.713 6.764 10.786 1.8017 1.6165 1.1403 28736TIP3 OH242781 10.023 6.912 0.570 -0.6118 0.1139 0.0555 28736TIP3 H142782 10.038 6.821 0.597 0.9238 -0.1985 -1.6509 28736TIP3 H242783 10.105 6.957 0.587 0.1164 0.1261 -2.9132 28737TIP3 OH242784 6.569 11.344 12.009 -0.3011 0.4693 0.0157 28737TIP3 H142785 6.640 11.393 12.050 0.4203 0.2414 -0.9271 28737TIP3 H242786 6.540 11.399 11.937 0.1108 -0.1965 -0.6786 28738TIP3 OH242787 7.898 4.618 2.113 -0.1001 0.0440 0.0702 28738TIP3 H142788 7.910 4.524 2.120 0.0055 -0.0544 -1.1666 28738TIP3 H242789 7.813 4.629 2.070 -0.5251 0.5452 1.0045 28739TIP3 OH242790 3.910 7.989 0.927 0.6600 0.5550 -0.3191 28739TIP3 H142791 3.912 7.951 0.840 0.8638 0.6143 -0.3402 28739TIP3 H242792 3.993 8.036 0.935 1.3224 -0.6930 0.4587 28740TIP3 OH242793 4.649 1.451 12.050 -0.3915 0.0455 0.3067 28740TIP3 H142794 4.626 1.474 12.140 -0.8125 -0.6702 0.3901 28740TIP3 H242795 4.680 1.533 12.011 0.5717 0.1830 1.3395 28741TIP3 OH242796 10.199 2.610 0.297 0.5497 -0.5952 -0.0913 28741TIP3 H142797 10.152 2.625 0.215 0.2934 0.7096 0.2697 28741TIP3 H242798 10.199 2.515 0.308 -2.2262 -0.6552 0.0121 28742TIP3 OH242799 2.493 9.726 3.230 0.7155 -0.1349 0.0458 28742TIP3 H142800 2.428 9.682 3.284 -0.6694 -2.4596 -3.2277 28742TIP3 H242801 2.573 9.675 3.242 0.2379 -1.0423 -0.5664 28743TIP3 OH242802 2.776 1.115 0.962 0.5744 0.1841 -0.0851 28743TIP3 H142803 2.707 1.165 1.005 1.0301 0.5074 0.2798 28743TIP3 H242804 2.792 1.162 0.880 -0.3739 -0.4963 -0.6903 28744TIP3 OH242805 8.184 8.186 0.589 -0.0953 0.2446 0.2233 28744TIP3 H142806 8.179 8.124 0.662 0.6999 0.6840 0.6791 28744TIP3 H242807 8.278 8.196 0.573 -0.2498 0.4668 -0.5980 28745TIP3 OH242808 2.123 6.012 4.085 1.0100 0.1124 0.4402 28745TIP3 H142809 2.207 6.036 4.126 0.3296 0.9783 1.3607 28745TIP3 H242810 2.078 5.959 4.151 0.5010 0.3077 0.2527 28746TIP3 OH242811 7.391 6.310 3.012 0.8310 0.7252 -0.2769 28746TIP3 H142812 7.431 6.274 3.091 -0.7582 0.7088 0.5729 28746TIP3 H242813 7.438 6.391 2.995 2.5313 -0.2576 -0.5193 28747TIP3 OH242814 0.403 0.829 2.005 -0.2104 -0.5823 -0.2356 28747TIP3 H142815 0.308 0.818 1.996 -0.4597 0.9569 0.2503 28747TIP3 H242816 0.422 0.807 2.096 -0.4503 1.0880 0.2549 28748TIP3 OH242817 1.925 10.760 2.840 0.3153 -0.0392 -0.3645 28748TIP3 H142818 1.935 10.666 2.854 -0.9503 -0.0939 0.3862 28748TIP3 H242819 1.835 10.770 2.809 0.7622 0.8439 -1.4543 28749TIP3 OH242820 3.251 0.358 2.178 0.5704 0.1685 0.3139 28749TIP3 H142821 3.234 0.451 2.162 -2.4902 -0.6393 -2.0332 28749TIP3 H242822 3.231 0.346 2.271 -0.1882 1.6534 0.3869 28750TIP3 OH242823 1.243 0.252 3.423 0.1624 -0.4364 0.1872 28750TIP3 H142824 1.272 0.274 3.334 -0.2280 -0.3684 0.0775 28750TIP3 H242825 1.304 0.300 3.480 1.8125 -2.1871 0.0024 28751TIP3 OH242826 2.188 0.840 3.315 -0.4547 -0.6652 0.0172 28751TIP3 H142827 2.188 0.933 3.336 0.0289 -0.6434 -0.0713 28751TIP3 H242828 2.186 0.837 3.219 2.0688 -0.7019 -0.0869 28752TIP3 OH242829 8.654 2.306 11.671 0.0820 0.0108 0.3190 28752TIP3 H142830 8.664 2.214 11.644 2.2671 0.2744 0.0983 28752TIP3 H242831 8.700 2.356 11.603 -1.3421 1.3252 0.2743 28753TIP3 OH242832 2.948 5.130 0.888 0.1271 0.1859 -0.0006 28753TIP3 H142833 2.909 5.073 0.953 1.3942 -1.0722 -0.3028 28753TIP3 H242834 2.981 5.205 0.938 0.7818 -0.6032 0.7563 28754TIP3 OH242835 2.610 11.366 4.557 -0.2694 0.0919 -0.0887 28754TIP3 H142836 2.603 11.450 4.602 1.9367 1.5040 -2.0768 28754TIP3 H242837 2.704 11.347 4.556 -0.5180 -1.3452 -1.5026 28755TIP3 OH242838 5.479 11.050 10.137 -0.2318 -0.1596 0.4992 28755TIP3 H142839 5.548 11.062 10.202 -0.5387 2.3541 0.4693 28755TIP3 H242840 5.401 11.089 10.177 -0.8414 -0.1112 -0.6930 28756TIP3 OH242841 7.369 5.598 3.758 -0.3352 -0.4435 0.1689 28756TIP3 H142842 7.344 5.617 3.668 0.8257 0.1112 -0.0647 28756TIP3 H242843 7.424 5.520 3.752 -0.1618 -0.3408 0.3687 28757TIP3 OH242844 2.775 4.224 12.015 0.7165 -0.1200 0.2561 28757TIP3 H142845 2.786 4.195 11.924 1.6786 2.2686 -0.4753 28757TIP3 H242846 2.864 4.229 12.049 0.3227 -1.6292 1.5982 28758TIP3 OH242847 5.790 1.582 12.035 -0.2370 0.0184 -0.4080 28758TIP3 H142848 5.746 1.501 12.062 1.0106 0.0654 2.0639 28758TIP3 H242849 5.883 1.558 12.031 0.0711 1.1492 -0.3702 28759TIP3 OH242850 9.115 4.694 3.029 0.0047 0.0406 0.2093 28759TIP3 H142851 9.072 4.779 3.039 0.4044 0.2537 0.1496 28759TIP3 H242852 9.208 4.715 3.025 0.0650 -0.3271 -0.6344 28760TIP3 OH242853 1.737 0.227 11.885 0.3045 -0.1719 -0.4348 28760TIP3 H142854 1.748 0.320 11.865 0.0717 -0.3155 -1.2931 28760TIP3 H242855 1.825 0.196 11.904 0.2462 0.4506 0.9554 28761TIP3 OH242856 10.548 8.928 1.124 -0.3508 0.5118 0.4639 28761TIP3 H142857 10.470 8.875 1.141 -0.8197 1.3886 1.1353 28761TIP3 H242858 10.571 8.966 1.210 -0.0166 1.3756 0.0074 28762TIP3 OH242859 2.774 3.183 1.184 0.0786 0.4898 0.3074 28762TIP3 H142860 2.785 3.089 1.197 -1.3881 0.2605 0.0575 28762TIP3 H242861 2.779 3.220 1.272 0.8531 0.2128 0.3861 28763TIP3 OH242862 0.617 10.559 12.499 -0.6005 -0.2419 -0.2588 28763TIP3 H142863 0.632 10.501 12.572 -0.3799 0.4959 0.2926 28763TIP3 H242864 0.703 10.569 12.457 -0.6424 -0.3237 -0.3667 28764TIP3 OH242865 9.345 5.318 0.099 0.3971 0.6883 -0.1262 28764TIP3 H142866 9.398 5.266 0.039 -0.5807 0.6312 -0.9782 28764TIP3 H242867 9.361 5.280 0.185 -0.0593 -0.8473 -0.6869 28765TIP3 OH242868 7.755 1.271 12.421 0.7619 -0.1635 -0.0907 28765TIP3 H142869 7.809 1.350 12.431 1.6006 -0.7469 0.1518 28765TIP3 H242870 7.732 1.269 12.328 1.9107 -0.3521 -0.3913 28766TIP3 OH242871 6.706 4.774 2.818 0.2958 -0.0282 -0.3235 28766TIP3 H142872 6.761 4.830 2.873 -0.5730 -1.5728 2.3126 28766TIP3 H242873 6.768 4.716 2.773 0.9809 0.4739 -0.0372 28767TIP3 OH242874 4.017 0.888 2.858 -0.5702 -0.1102 -0.9614 28767TIP3 H142875 4.021 0.829 2.934 -1.3461 -0.0757 -0.8861 28767TIP3 H242876 4.105 0.884 2.820 -1.0354 -2.6451 -1.9680 28768TIP3 OH242877 11.255 5.913 10.183 -1.0299 -0.0952 -0.1963 28768TIP3 H142878 11.308 5.990 10.161 1.0973 -1.2566 0.5330 28768TIP3 H242879 11.220 5.933 10.270 -0.1732 -0.0553 0.1587 28769TIP3 OH242880 11.313 4.577 11.014 -0.1518 -0.0538 0.3958 28769TIP3 H142881 11.225 4.613 11.021 -0.2531 0.0432 -1.1179 28769TIP3 H242882 11.320 4.516 11.087 -1.4143 0.0517 0.6208 28770TIP3 OH242883 6.587 8.139 3.549 -0.3770 0.2327 -0.2130 28770TIP3 H142884 6.503 8.171 3.517 -0.3258 -0.2549 -0.8499 28770TIP3 H242885 6.570 8.111 3.639 -1.3522 -1.6031 -0.9319 28771TIP3 OH242886 3.387 10.668 3.636 0.6525 -0.7330 0.2179 28771TIP3 H142887 3.363 10.627 3.720 0.4113 0.9571 1.0097 28771TIP3 H242888 3.447 10.738 3.660 -0.8606 0.9948 -0.8073 28772TIP3 OH242889 5.908 11.319 3.696 0.0681 0.4983 -0.4279 28772TIP3 H142890 5.997 11.352 3.683 -0.4648 1.9789 -0.5146 28772TIP3 H242891 5.909 11.233 3.655 1.1707 0.9351 -1.4132 28773TIP3 OH242892 9.628 2.249 3.095 -0.0829 0.2398 -0.2571 28773TIP3 H142893 9.615 2.296 3.013 -1.8943 3.1041 1.4495 28773TIP3 H242894 9.544 2.208 3.113 -0.3182 1.1451 0.9196 28774TIP3 OH242895 3.247 5.523 4.865 -0.1317 -0.0234 0.2498 28774TIP3 H142896 3.290 5.549 4.946 -0.6334 2.3861 -0.1836 28774TIP3 H242897 3.155 5.547 4.878 -0.4884 -0.9398 -0.4971 28775TIP3 OH242898 5.205 8.495 3.267 -0.3449 -0.6995 -0.5116 28775TIP3 H142899 5.187 8.534 3.353 0.0272 -1.1825 -0.2089 28775TIP3 H242900 5.245 8.567 3.216 -0.5476 -0.4187 -0.2751 28776TIP3 OH242901 4.295 7.251 10.403 -0.0683 -0.4010 -0.0428 28776TIP3 H142902 4.376 7.245 10.454 -0.0887 -0.8371 -0.0554 28776TIP3 H242903 4.254 7.165 10.413 -0.1954 -0.4097 -0.5887 28777TIP3 OH242904 7.196 8.022 2.487 -0.7016 -0.0134 -0.3955 28777TIP3 H142905 7.172 8.114 2.500 -2.1801 -0.4406 0.2092 28777TIP3 H242906 7.114 7.981 2.459 -0.5875 -1.4987 1.2677 28778TIP3 OH242907 3.137 3.597 2.484 -0.2143 -0.6975 -0.1433 28778TIP3 H142908 3.150 3.608 2.579 -2.3991 -0.0765 0.1344 28778TIP3 H242909 3.051 3.636 2.467 1.0695 1.3467 -2.7896 28779TIP3 OH242910 8.130 5.922 1.843 -0.1236 -0.1339 0.0463 28779TIP3 H142911 8.115 5.908 1.750 2.1656 -2.3466 -0.1097 28779TIP3 H242912 8.218 5.959 1.848 -0.0381 -0.4558 1.3500 28780TIP3 OH242913 1.765 9.693 0.061 0.1607 0.7673 0.3315 28780TIP3 H142914 1.687 9.746 0.072 1.0558 2.1281 0.3520 28780TIP3 H242915 1.804 9.688 0.148 -0.3953 -0.7656 0.5328 28781TIP3 OH242916 9.752 7.136 1.949 0.0020 0.4944 -0.2046 28781TIP3 H142917 9.740 7.083 2.028 -0.1487 -0.1295 -0.6369 28781TIP3 H242918 9.847 7.140 1.937 0.0225 0.5201 -0.0349 28782TIP3 OH242919 2.461 9.441 1.618 0.0798 -0.5235 -0.7031 28782TIP3 H142920 2.487 9.524 1.657 -1.8079 0.2147 -0.9139 28782TIP3 H242921 2.532 9.420 1.557 0.4964 1.0598 -0.8126 28783TIP3 OH242922 9.138 5.005 3.352 -0.3404 0.2942 0.0119 28783TIP3 H142923 9.164 5.096 3.367 -1.0087 0.6339 -0.7967 28783TIP3 H242924 9.080 4.985 3.425 0.2486 0.3171 0.5025 28784TIP3 OH242925 2.559 0.254 13.066 0.6052 -0.5158 -0.6001 28784TIP3 H142926 2.494 0.210 13.121 -0.1385 0.0467 -1.0098 28784TIP3 H242927 2.521 0.252 12.978 0.4874 1.0380 -0.6124 28785TIP3 OH242928 0.362 8.736 11.836 0.3456 0.6096 0.0232 28785TIP3 H142929 0.404 8.653 11.856 -1.1271 -0.2822 -0.4221 28785TIP3 H242930 0.412 8.771 11.763 -0.7309 -1.3162 -1.7351 28786TIP3 OH242931 10.532 3.700 3.004 -0.3887 -0.1133 0.3651 28786TIP3 H142932 10.572 3.648 2.935 -1.7352 0.1299 -0.6518 28786TIP3 H242933 10.468 3.642 3.044 0.6653 -0.3833 1.7223 28787TIP3 OH242934 4.402 4.442 0.140 0.4378 -0.6738 0.5778 28787TIP3 H142935 4.324 4.388 0.150 0.0462 -0.0591 0.9976 28787TIP3 H242936 4.461 4.391 0.085 -0.2394 -1.1721 0.3059 28788TIP3 OH242937 10.895 5.988 2.768 -0.2464 0.5338 -0.2129 28788TIP3 H142938 10.870 5.907 2.813 0.1518 0.0048 -0.9032 28788TIP3 H242939 10.856 5.979 2.681 -0.5069 1.2594 -0.1704 28789TIP3 OH242940 5.024 3.199 12.119 0.0367 0.0478 0.2122 28789TIP3 H142941 5.112 3.186 12.085 0.0024 -0.8516 0.4538 28789TIP3 H242942 5.007 3.292 12.105 1.0775 0.2646 0.2933 28790TIP3 OH242943 1.928 10.996 1.394 -0.0670 -0.2208 -0.1128 28790TIP3 H142944 2.016 11.021 1.369 -0.1587 1.8730 1.4174 28790TIP3 H242945 1.871 11.056 1.346 -0.5014 0.1465 0.8368 28791TIP3 OH242946 6.671 8.686 1.834 0.2458 0.0985 0.9696 28791TIP3 H142947 6.585 8.649 1.817 0.4167 -1.8434 3.7422 28791TIP3 H242948 6.721 8.614 1.873 3.0477 1.2573 -0.1917 28792TIP3 OH242949 11.363 8.731 4.673 -0.1017 0.2190 -0.0032 28792TIP3 H142950 11.431 8.693 4.618 -1.0633 -0.4950 -0.7300 28792TIP3 H242951 11.281 8.693 4.641 -0.9386 1.6412 0.3332 28793TIP3 OH242952 11.453 8.144 3.504 0.0117 -0.3597 -0.1786 28793TIP3 H142953 11.426 8.138 3.412 -2.2175 -0.5536 0.4224 28793TIP3 H242954 11.433 8.234 3.529 -0.5711 -0.6584 0.4444 28794TIP3 OH242955 5.965 2.977 2.738 0.0228 0.4019 0.0759 28794TIP3 H142956 5.884 2.947 2.695 0.6401 -0.9716 -0.1706 28794TIP3 H242957 6.033 2.964 2.672 0.9129 -1.2840 1.2762 28795TIP3 OH242958 1.057 8.598 13.226 -0.1952 -0.1709 -0.3578 28795TIP3 H142959 0.968 8.616 13.196 -0.2191 0.5287 0.0931 28795TIP3 H242960 1.047 8.529 13.292 -0.3458 -0.4365 -0.6594 28796TIP3 OH242961 1.524 1.127 4.319 0.1586 0.0644 -0.1154 28796TIP3 H142962 1.435 1.157 4.301 0.5808 2.6607 1.5158 28796TIP3 H242963 1.581 1.187 4.270 1.0259 -0.3654 0.3378 28797TIP3 OH242964 2.311 3.771 3.958 -0.2234 0.3366 0.0158 28797TIP3 H142965 2.228 3.728 3.979 -1.7968 2.5715 -1.2382 28797TIP3 H242966 2.323 3.835 4.028 -0.6356 1.4032 -0.8704 28798TIP3 OH242967 7.108 8.002 1.387 0.0200 -0.3906 -0.1335 28798TIP3 H142968 7.191 7.973 1.423 0.1878 -2.0053 -1.6910 28798TIP3 H242969 7.118 8.097 1.378 1.1940 -0.3934 0.8984 28799TIP3 OH242970 8.452 6.056 1.962 0.4054 0.4673 -0.0257 28799TIP3 H142971 8.466 6.092 1.875 0.2023 3.4266 1.0501 28799TIP3 H242972 8.396 6.121 2.006 -3.5024 -3.0896 0.9261 28800TIP3 OH242973 8.910 0.311 2.319 -0.2007 -0.5440 -0.2362 28800TIP3 H142974 8.855 0.246 2.363 -0.6739 -0.8598 -1.2490 28800TIP3 H242975 8.952 0.262 2.248 0.4591 -0.0294 -0.2053 28801TIP3 OH242976 0.748 0.931 2.501 -0.3680 -0.3119 0.3888 28801TIP3 H142977 0.772 0.975 2.420 0.5145 -1.4140 0.0331 28801TIP3 H242978 0.721 1.002 2.560 -0.7482 0.5195 -0.7570 28802TIP3 OH242979 7.918 4.354 2.784 -0.3492 0.1046 -0.2633 28802TIP3 H142980 7.954 4.431 2.739 0.6939 -0.7588 -0.9503 28802TIP3 H242981 7.968 4.348 2.865 -0.8835 0.5154 0.1055 28803TIP3 OH242982 10.480 10.583 0.849 -0.0235 0.6615 0.7249 28803TIP3 H142983 10.532 10.599 0.771 -0.6383 -0.6777 0.0182 28803TIP3 H242984 10.484 10.666 0.898 -0.9574 2.1245 -1.5026 28804TIP3 OH242985 8.188 5.471 1.096 -0.3532 -0.4829 0.1188 28804TIP3 H142986 8.155 5.500 1.181 1.2007 -1.6722 1.1740 28804TIP3 H242987 8.264 5.526 1.079 0.0780 -1.0760 0.0994 28805TIP3 OH242988 6.039 9.203 11.515 -0.0577 -0.2990 -0.6735 28805TIP3 H142989 6.051 9.297 11.504 -0.6856 -0.1998 -0.5529 28805TIP3 H242990 6.090 9.182 11.594 -1.8962 0.4003 0.7796 28806TIP3 OH242991 7.030 11.057 2.747 -0.6791 -0.1052 0.1831 28806TIP3 H142992 7.086 11.128 2.780 -1.5498 0.4704 0.4544 28806TIP3 H242993 6.961 11.102 2.698 -0.8038 -0.8212 -0.3008 28807TIP3 OH242994 6.563 8.298 11.405 -0.2092 0.4328 0.1250 28807TIP3 H142995 6.537 8.232 11.341 1.5034 0.0658 -0.2513 28807TIP3 H242996 6.590 8.373 11.352 -0.1813 0.6665 0.4698 28808TIP3 OH242997 4.763 4.623 5.479 0.0995 0.5364 0.4169 28808TIP3 H142998 4.725 4.535 5.471 -0.4626 0.8584 -0.5734 28808TIP3 H242999 4.703 4.669 5.538 -0.7747 0.8695 -0.6939 28809TIP3 OH243000 6.793 10.617 11.248 0.6080 -0.2521 -0.0884 28809TIP3 H143001 6.799 10.662 11.333 -0.3579 -2.7454 1.4024 28809TIP3 H243002 6.884 10.603 11.222 0.9198 0.8860 0.3153 28810TIP3 OH243003 6.382 4.411 4.381 -0.2352 -0.4218 0.6003 28810TIP3 H143004 6.456 4.468 4.363 -0.1556 -0.0570 2.0155 28810TIP3 H243005 6.316 4.437 4.317 0.1280 0.6366 0.6405 28811TIP3 OH243006 4.687 10.153 2.878 0.0802 -0.7765 0.5910 28811TIP3 H143007 4.650 10.093 2.813 0.3787 -0.2032 -0.1288 28811TIP3 H243008 4.668 10.241 2.843 -0.7333 -0.4295 1.8357 28812TIP3 OH243009 5.924 6.125 3.564 -0.5568 -0.4473 -0.7366 28812TIP3 H143010 5.990 6.100 3.628 -0.7292 -1.3689 -0.9045 28812TIP3 H243011 5.899 6.043 3.523 -1.6457 -0.0781 -0.8305 28813TIP3 OH243012 0.301 5.826 12.678 -0.5479 -0.0142 0.4696 28813TIP3 H143013 0.280 5.796 12.590 1.4581 -2.4970 0.7185 28813TIP3 H243014 0.226 5.798 12.731 0.0848 -2.4441 0.2114 28814TIP3 OH243015 5.637 10.346 0.878 0.4587 0.1885 0.3251 28814TIP3 H143016 5.703 10.277 0.871 -0.5144 -0.9536 1.7916 28814TIP3 H243017 5.654 10.386 0.963 -1.7687 -1.3096 1.5648 28815TIP3 OH243018 11.430 7.680 0.977 0.4165 -0.3392 -0.6425 28815TIP3 H143019 11.402 7.715 0.893 0.1243 -0.7459 -0.7155 28815TIP3 H243020 11.397 7.590 0.979 1.2910 -0.6708 -0.5146 28816TIP3 OH243021 5.304 9.330 3.260 0.1812 0.0206 -0.0322 28816TIP3 H143022 5.247 9.381 3.317 -0.7539 1.5840 -2.2330 28816TIP3 H243023 5.361 9.395 3.219 -0.2803 -0.8103 -2.0977 28817TIP3 OH243024 1.499 8.245 3.076 0.7518 0.2325 -0.0623 28817TIP3 H143025 1.429 8.288 3.125 0.4062 1.2548 -1.3944 28817TIP3 H243026 1.546 8.193 3.141 -0.4485 0.5544 1.0979 28818TIP3 OH243027 1.294 -0.019 0.685 -0.0411 0.0281 -0.3775 28818TIP3 H143028 1.294 -0.039 0.591 -1.4684 -2.3835 0.0473 28818TIP3 H243029 1.288 0.077 0.689 3.9603 0.5956 -2.6744 28819TIP3 OH243030 0.521 0.452 10.368 0.7275 0.1627 -0.1961 28819TIP3 H143031 0.579 0.525 10.350 1.5925 -0.9095 -2.1197 28819TIP3 H243032 0.518 0.403 10.285 0.1276 -1.9179 0.9831 28820TIP3 OH243033 5.004 7.536 12.436 -0.8345 0.3951 -0.5342 28820TIP3 H143034 4.977 7.627 12.423 -2.0108 -0.2268 -3.3239 28820TIP3 H243035 5.088 7.542 12.481 -0.0979 2.9748 -2.0262 28821TIP3 OH243036 8.363 9.458 3.427 0.1540 -0.6775 -0.4161 28821TIP3 H143037 8.376 9.391 3.495 1.3191 -0.8498 -0.7852 28821TIP3 H243038 8.423 9.529 3.452 -0.7807 0.0738 -0.2465 28822TIP3 OH243039 6.624 5.090 0.281 -0.0451 0.4422 -0.0564 28822TIP3 H143040 6.680 5.068 0.207 -0.7732 0.4853 -0.6382 28822TIP3 H243041 6.671 5.158 0.328 0.4031 0.4533 -0.5137 28823TIP3 OH243042 9.867 1.665 1.267 0.3327 -0.2614 -0.1464 28823TIP3 H143043 9.773 1.670 1.256 0.4205 0.1076 -0.7429 28823TIP3 H243044 9.898 1.754 1.253 0.9647 -0.7053 -1.7957 28824TIP3 OH243045 6.776 3.020 2.798 -0.4877 0.1615 -0.0970 28824TIP3 H143046 6.852 2.995 2.850 -1.9066 -0.6582 1.6917 28824TIP3 H243047 6.791 2.980 2.712 1.6527 1.0894 -0.2183 28825TIP3 OH243048 5.666 4.974 10.680 -0.1470 -0.3311 0.0953 28825TIP3 H143049 5.629 4.954 10.594 -1.4294 1.2013 0.2448 28825TIP3 H243050 5.671 5.069 10.683 0.7841 -0.3950 1.3609 28826TIP3 OH243051 6.310 0.655 11.354 -0.1247 -0.1474 0.3457 28826TIP3 H143052 6.231 0.640 11.303 -0.8636 0.7119 1.2117 28826TIP3 H243053 6.371 0.588 11.323 -0.7103 0.0405 -1.2906 28827TIP3 OH243054 8.404 9.419 9.795 -0.0101 0.4583 0.3017 28827TIP3 H143055 8.466 9.356 9.759 0.0969 0.2949 0.7570 28827TIP3 H243056 8.359 9.371 9.865 -2.3049 -0.1803 -1.5057 28828TIP3 OH243057 4.912 9.464 3.313 -0.1813 -0.2923 -0.2537 28828TIP3 H143058 4.896 9.375 3.342 0.5553 -0.1042 0.8109 28828TIP3 H243059 4.918 9.515 3.395 -0.2797 0.6664 -0.8291 28829TIP3 OH243060 6.378 3.121 0.373 -0.5122 0.0823 -0.4729 28829TIP3 H143061 6.359 3.028 0.384 -0.3313 0.2379 1.6519 28829TIP3 H243062 6.297 3.165 0.400 -0.9445 0.5685 -2.4087 28830TIP3 OH243063 4.524 3.894 13.229 1.0384 -0.2112 -0.1878 28830TIP3 H143064 4.486 3.969 13.274 1.1004 -0.0111 -0.4698 28830TIP3 H243065 4.618 3.912 13.228 0.8422 0.9889 -2.5622 28831TIP3 OH243066 2.893 4.566 10.352 0.0339 0.1878 0.6226 28831TIP3 H143067 2.832 4.606 10.415 -0.5837 -2.3624 1.7879 28831TIP3 H243068 2.848 4.573 10.268 -1.0828 -0.0813 1.1719 28832TIP3 OH243069 11.146 10.623 3.197 -0.2389 -0.1479 0.1687 28832TIP3 H143070 11.088 10.687 3.237 -0.4294 -0.2274 0.0198 28832TIP3 H243071 11.125 10.626 3.104 1.9182 1.8576 -0.3478 28833TIP3 OH243072 5.163 10.846 3.893 -0.0929 -0.2058 -0.0869 28833TIP3 H143073 5.192 10.762 3.929 0.1329 -0.6711 -1.3043 28833TIP3 H243074 5.211 10.855 3.811 -0.8540 0.6499 -0.4575 28834TIP3 OH243075 6.412 8.178 9.634 0.3224 -0.2694 0.0359 28834TIP3 H143076 6.440 8.172 9.726 -0.8277 -0.2609 0.4026 28834TIP3 H243077 6.440 8.095 9.595 4.3592 1.2031 -0.6866 28835TIP3 OH243078 7.903 3.670 3.027 -0.4880 0.0162 0.5478 28835TIP3 H143079 7.993 3.697 3.008 -0.6534 -0.1235 -0.4833 28835TIP3 H243080 7.878 3.616 2.952 -1.3318 -0.1961 0.9698 28836TIP3 OH243081 2.769 10.344 1.131 -0.2691 -0.4216 -0.7503 28836TIP3 H143082 2.702 10.307 1.188 -1.4466 -0.3289 -1.9965 28836TIP3 H243083 2.767 10.438 1.149 1.6095 -0.6989 1.2778 28837TIP3 OH243084 8.258 0.461 12.794 -0.4301 -0.4039 0.1496 28837TIP3 H143085 8.234 0.381 12.746 1.1365 -1.8905 1.6903 28837TIP3 H243086 8.353 0.466 12.786 -0.2838 0.0926 1.8299 28838TIP3 OH243087 5.012 3.201 11.500 -0.8759 0.2914 -0.1093 28838TIP3 H143088 5.011 3.287 11.541 2.6471 1.2508 -1.6740 28838TIP3 H243089 4.956 3.210 11.423 0.1372 1.5443 -0.7451 28839TIP3 OH243090 1.497 10.705 11.664 -0.2344 -0.7283 0.0034 28839TIP3 H143091 1.470 10.787 11.622 -0.1498 -1.0036 -0.5971 28839TIP3 H243092 1.585 10.723 11.697 -0.3509 -0.4714 0.1784 28840TIP3 OH243093 7.476 8.459 9.954 -0.6327 -0.2549 0.2204 28840TIP3 H143094 7.514 8.378 9.920 -0.2897 0.2657 -0.6439 28840TIP3 H243095 7.420 8.491 9.884 0.5862 1.1685 -0.1375 28841TIP3 OH243096 5.861 0.125 1.735 -0.2390 0.2030 -0.2063 28841TIP3 H143097 5.885 0.211 1.700 -1.5434 1.1153 1.0285 28841TIP3 H243098 5.828 0.076 1.660 -0.4734 1.1586 -0.7392 28842TIP3 OH243099 0.426 4.668 0.391 -0.2571 0.4624 0.1622 28842TIP3 H143100 0.411 4.574 0.399 -2.5011 0.7653 -0.0546 28842TIP3 H243101 0.374 4.695 0.315 0.3140 1.9031 0.2367 28843TIP3 OH243102 1.189 3.284 2.648 -0.3612 -0.1652 -0.4040 28843TIP3 H143103 1.253 3.222 2.614 -0.9628 -0.7464 -0.4861 28843TIP3 H243104 1.241 3.344 2.702 0.6536 0.9618 -2.5490 28844TIP3 OH243105 11.572 7.257 9.980 0.0402 -0.0486 -0.1221 28844TIP3 H143106 11.491 7.244 10.028 -0.8976 2.6900 -0.7832 28844TIP3 H243107 11.624 7.317 10.034 -0.2864 1.6647 -1.5863 28845TIP3 OH243108 8.169 8.822 3.337 0.3691 0.3655 -0.2044 28845TIP3 H143109 8.179 8.917 3.335 0.0058 0.4002 -0.7141 28845TIP3 H243110 8.127 8.804 3.421 -0.0953 0.7175 -0.3498 28846TIP3 OH243111 3.378 10.222 12.926 0.5933 -0.2565 -0.6967 28846TIP3 H143112 3.382 10.143 12.871 -0.3244 0.0498 -1.2307 28846TIP3 H243113 3.465 10.260 12.919 0.6271 -0.4658 -1.6012 28847TIP3 OH243114 0.700 3.111 3.587 -0.1940 0.5023 -0.1335 28847TIP3 H143115 0.737 3.032 3.547 0.4440 0.5366 0.3529 28847TIP3 H243116 0.607 3.108 3.567 -0.1395 -0.2706 -0.2951 28848TIP3 OH243117 3.661 7.813 4.282 -0.3355 0.2519 -0.1766 28848TIP3 H143118 3.606 7.825 4.360 -0.7002 -0.4540 -0.3153 28848TIP3 H243119 3.621 7.870 4.217 -0.0460 0.8254 0.1435 28849TIP3 OH243120 9.447 1.018 3.078 0.3396 -0.5363 0.4918 28849TIP3 H143121 9.508 0.946 3.058 3.5985 1.9705 0.5086 28849TIP3 H243122 9.426 1.055 2.992 1.1211 0.2752 0.6374 28850TIP3 OH243123 8.876 7.669 2.362 0.3973 -0.1296 -0.1513 28850TIP3 H143124 8.787 7.704 2.358 0.4570 0.1415 0.7468 28850TIP3 H243125 8.933 7.745 2.361 0.5605 -0.2247 0.7888 28851TIP3 OH243126 4.617 4.438 12.226 0.1239 -0.2912 0.2470 28851TIP3 H143127 4.674 4.500 12.272 0.9432 -2.4145 2.2927 28851TIP3 H243128 4.675 4.396 12.162 -0.8802 2.2425 -2.6060 28852TIP3 OH243129 3.032 4.464 10.578 0.5687 -0.4166 -0.1067 28852TIP3 H143130 3.008 4.507 10.495 1.4884 -0.9568 -0.6746 28852TIP3 H243131 3.043 4.536 10.640 -0.2022 -0.0083 -0.4378 28853TIP3 OH243132 4.494 3.715 4.427 -0.2556 0.4436 0.1431 28853TIP3 H143133 4.447 3.644 4.470 -0.9245 -0.1428 -1.4776 28853TIP3 H243134 4.581 3.680 4.410 0.0559 0.7260 1.1081 28854TIP3 OH243135 4.328 7.699 2.837 0.1957 -0.1426 -0.5644 28854TIP3 H143136 4.359 7.786 2.811 1.0197 -0.6510 -1.3317 28854TIP3 H243137 4.407 7.650 2.856 -0.1841 -1.1153 -1.4021 28855TIP3 OH243138 4.343 1.629 0.528 0.0835 -0.4170 0.4447 28855TIP3 H143139 4.436 1.637 0.507 0.1470 -0.9913 0.4917 28855TIP3 H243140 4.304 1.711 0.497 0.1225 -1.2997 -2.1688 28856TIP3 OH243141 3.666 1.422 0.424 -0.1401 0.1012 0.4362 28856TIP3 H143142 3.687 1.329 0.421 0.4299 0.2397 -1.3706 28856TIP3 H243143 3.573 1.426 0.401 -1.3066 -0.2109 4.3223 28857TIP3 OH243144 0.916 8.097 9.587 -0.1592 -0.2681 0.0797 28857TIP3 H143145 0.957 8.011 9.601 -0.2282 -0.2780 0.2224 28857TIP3 H243146 0.945 8.149 9.662 3.4131 1.1884 -2.0534 28858TIP3 OH243147 6.635 5.673 0.574 0.5393 -0.0106 0.7289 28858TIP3 H143148 6.660 5.756 0.614 0.7437 -0.8360 2.3789 28858TIP3 H243149 6.694 5.663 0.500 0.7658 1.1206 0.7427 28859TIP3 OH243150 6.801 8.182 2.225 -0.0250 -0.6244 0.4585 28859TIP3 H143151 6.723 8.159 2.173 0.3771 -1.8757 0.3888 28859TIP3 H243152 6.812 8.276 2.210 -0.6504 -0.7167 -0.7385 28860TIP3 OH243153 11.461 1.726 4.169 0.1575 0.5326 -0.3291 28860TIP3 H143154 11.551 1.692 4.174 -0.6242 -1.8072 -0.7235 28860TIP3 H243155 11.422 1.679 4.095 -1.2357 1.9254 -0.5179 28861TIP3 OH243156 10.676 1.932 9.732 -0.0472 0.0657 0.4394 28861TIP3 H143157 10.761 1.949 9.690 -0.3886 -0.0594 -0.3238 28861TIP3 H243158 10.648 2.018 9.763 0.2110 0.1628 0.4105 28862TIP3 OH243159 9.897 10.673 4.116 0.4639 0.0934 -0.2396 28862TIP3 H143160 9.838 10.717 4.178 -0.1593 -1.4844 0.3557 28862TIP3 H243161 9.984 10.702 4.141 -0.0347 3.7683 -2.1616 28863TIP3 OH243162 6.534 7.273 12.400 0.0087 0.3254 0.4524 28863TIP3 H143163 6.479 7.269 12.322 0.2868 -0.0759 0.2722 28863TIP3 H243164 6.527 7.185 12.438 0.1392 0.4197 0.6921 28864TIP3 OH243165 1.882 11.042 2.779 -0.4510 0.3894 -0.0204 28864TIP3 H143166 1.822 11.011 2.846 -0.1871 -2.7970 -1.0942 28864TIP3 H243167 1.934 10.965 2.755 0.9747 1.9241 -2.2875 28865TIP3 OH243168 8.384 10.538 4.198 0.6818 0.0735 -0.1317 28865TIP3 H143169 8.478 10.543 4.211 0.5422 -0.1018 1.1211 28865TIP3 H243170 8.351 10.623 4.229 0.3876 -0.0808 -0.0107 28866TIP3 OH243171 1.913 5.192 3.329 0.5699 0.3235 0.0544 28866TIP3 H143172 1.896 5.130 3.258 -0.3407 1.2333 -0.5487 28866TIP3 H243173 2.005 5.218 3.316 0.7849 -0.4530 -0.0239 28867TIP3 OH243174 3.200 2.359 4.293 0.2102 -0.4882 -0.3070 28867TIP3 H143175 3.244 2.372 4.209 -1.2836 0.7632 -0.9248 28867TIP3 H243176 3.119 2.409 4.287 -0.1136 -0.6567 1.7547 28868TIP3 OH243177 5.929 3.203 2.937 0.0728 -0.0703 -0.0725 28868TIP3 H143178 5.856 3.250 2.897 0.8910 0.6550 -0.7529 28868TIP3 H243179 5.929 3.117 2.894 1.8136 1.1705 -2.8109 28869TIP3 OH243180 8.468 6.125 2.290 0.3010 0.2373 -0.1104 28869TIP3 H143181 8.494 6.188 2.357 -1.3215 -0.5104 1.2790 28869TIP3 H243182 8.434 6.180 2.219 1.3353 1.0008 -0.0598 28870TIP3 OH243183 9.558 8.521 9.975 0.3250 -0.5580 0.1243 28870TIP3 H143184 9.559 8.506 9.880 0.1974 -0.6899 0.1420 28870TIP3 H243185 9.484 8.468 10.006 0.1638 -0.2580 0.2550 28871TIP3 OH243186 7.721 3.047 4.967 -0.1004 -0.1107 0.0433 28871TIP3 H143187 7.710 3.016 4.877 -0.0145 -1.2736 0.4156 28871TIP3 H243188 7.651 3.111 4.979 0.9803 1.4338 -1.4203 28872TIP3 OH243189 6.712 7.645 4.499 -0.4412 0.1000 0.2934 28872TIP3 H143190 6.800 7.663 4.467 -0.6949 0.4122 -0.2339 28872TIP3 H243191 6.726 7.597 4.581 0.2182 0.8580 0.6383 28873TIP3 OH243192 9.434 5.016 9.313 -0.2070 -0.3704 -0.0208 28873TIP3 H143193 9.401 4.929 9.292 -1.2570 0.0432 -0.1194 28873TIP3 H243194 9.493 5.001 9.388 -0.3157 -1.1656 -0.0812 28874TIP3 OH243195 7.354 6.849 2.951 0.2575 0.7312 0.1561 28874TIP3 H143196 7.407 6.823 3.026 -0.2024 -1.3852 -0.1833 28874TIP3 H243197 7.291 6.778 2.940 -1.5856 2.3692 -0.4873 28875TIP3 OH243198 0.516 0.323 3.283 -0.1629 -0.0598 0.1464 28875TIP3 H143199 0.557 0.322 3.196 -1.3964 -0.2585 -0.4490 28875TIP3 H243200 0.427 0.291 3.268 -1.6804 3.3889 0.8357 28876TIP3 OH243201 5.028 2.669 3.661 -0.2390 0.4764 -0.0953 28876TIP3 H143202 4.997 2.602 3.601 -0.5011 1.3499 -0.9493 28876TIP3 H243203 5.034 2.748 3.608 0.5724 1.0148 0.7692 28877TIP3 OH243204 2.784 0.327 11.904 0.4905 0.0689 0.1415 28877TIP3 H143205 2.800 0.405 11.957 0.4235 -0.2541 0.6422 28877TIP3 H243206 2.699 0.295 11.934 0.3253 0.0340 -0.3506 28878TIP3 OH243207 0.132 2.433 0.193 -0.2490 -0.3490 0.0509 28878TIP3 H143208 0.075 2.464 0.123 -1.2141 -0.0499 0.9317 28878TIP3 H243209 0.106 2.485 0.269 0.6640 -0.7735 0.6715 28879TIP3 OH243210 2.194 0.452 10.986 -0.0394 -0.0323 0.7585 28879TIP3 H143211 2.260 0.479 11.049 -1.7149 -0.3427 2.7290 28879TIP3 H243212 2.139 0.530 10.974 0.2410 0.0145 -0.3215 28880TIP3 OH243213 4.443 7.120 10.822 -0.0982 -0.0161 -0.1830 28880TIP3 H143214 4.470 7.168 10.900 -1.7578 1.3369 -0.3992 28880TIP3 H243215 4.353 7.091 10.840 -0.0615 -0.7945 -1.0977 28881TIP3 OH243216 3.632 1.500 2.097 -0.1176 -0.3121 0.0725 28881TIP3 H143217 3.633 1.405 2.108 -0.2935 -0.1738 1.4644 28881TIP3 H243218 3.722 1.527 2.113 0.3902 -0.4010 -2.2790 28882TIP3 OH243219 8.504 5.493 0.240 0.2532 0.1801 -0.0353 28882TIP3 H143220 8.506 5.588 0.228 0.3372 0.2787 0.6927 28882TIP3 H243221 8.528 5.457 0.155 -0.0413 0.8080 -0.3854 28883TIP3 OH243222 5.168 4.181 4.905 0.2813 0.4550 0.0104 28883TIP3 H143223 5.095 4.187 4.966 -0.4876 -0.7525 -0.7375 28883TIP3 H243224 5.183 4.087 4.894 1.7577 0.6730 -0.0911 28884TIP3 OH243225 0.297 3.592 2.917 -0.1677 0.3744 0.3143 28884TIP3 H143226 0.247 3.656 2.968 -0.5127 -0.3738 0.9396 28884TIP3 H243227 0.245 3.579 2.838 -0.9942 -0.4167 0.9703 28885TIP3 OH243228 8.303 0.855 4.306 -0.2650 -0.7122 -0.0947 28885TIP3 H143229 8.377 0.888 4.254 -1.0386 0.6020 -0.4115 28885TIP3 H243230 8.226 0.882 4.256 -0.9695 -1.8846 0.3403 28886TIP3 OH243231 7.545 5.901 3.179 -0.1255 -0.2368 0.8166 28886TIP3 H143232 7.498 5.892 3.262 1.3259 -2.0025 1.5090 28886TIP3 H243233 7.586 5.987 3.183 -2.1227 0.7733 0.7775 28887TIP3 OH243234 8.311 2.575 11.003 0.2402 0.2789 -0.3627 28887TIP3 H143235 8.393 2.535 11.031 0.1800 -0.4485 -1.1819 28887TIP3 H243236 8.243 2.522 11.045 0.1742 0.3811 -0.3384 28888TIP3 OH243237 3.053 2.895 12.750 0.5075 0.2087 -0.5934 28888TIP3 H143238 2.987 2.830 12.724 -0.5168 0.9632 0.0094 28888TIP3 H243239 3.125 2.843 12.785 -0.5664 -0.6224 0.5038 28889TIP3 OH243240 0.090 4.509 3.194 0.3476 0.4904 0.1707 28889TIP3 H143241 0.060 4.547 3.111 -0.4963 -0.7697 -0.1234 28889TIP3 H243242 0.171 4.464 3.171 0.1325 0.1709 0.0272 28890TIP3 OH243243 3.327 5.045 5.331 -0.0922 0.0492 0.1805 28890TIP3 H143244 3.300 5.128 5.371 -2.3465 -0.8300 0.6230 28890TIP3 H243245 3.381 5.070 5.256 -0.3959 1.8933 0.5403 28891TIP3 OH243246 10.952 4.176 3.813 0.0770 0.4402 -0.2464 28891TIP3 H143247 10.936 4.127 3.733 0.5559 -0.9318 0.4607 28891TIP3 H243248 10.909 4.125 3.882 0.0992 1.3227 0.4420 28892TIP3 OH243249 8.014 2.930 13.252 -0.1530 -0.2234 0.7281 28892TIP3 H143250 7.965 2.970 13.324 2.3839 -1.2258 3.2044 28892TIP3 H243251 8.044 2.846 13.287 2.8102 0.0737 -0.7417 28893TIP3 OH243252 4.306 0.757 4.922 0.6366 -0.1624 0.1089 28893TIP3 H143253 4.249 0.831 4.901 -0.4709 -1.7115 -2.9453 28893TIP3 H243254 4.393 0.796 4.930 -0.0326 1.5819 -0.5423 28894TIP3 OH243255 2.580 3.370 0.012 0.8099 0.3545 0.6358 28894TIP3 H143256 2.621 3.294 -0.029 1.4359 0.9547 0.1145 28894TIP3 H243257 2.651 3.435 0.019 0.0014 1.3600 -0.1258 28895TIP3 OH243258 8.350 9.075 2.339 0.1239 -0.5258 0.0181 28895TIP3 H143259 8.308 9.155 2.370 0.5506 -0.6753 1.0105 28895TIP3 H243260 8.404 9.104 2.266 -0.6576 -0.1145 -0.4122 28896TIP3 OH243261 7.759 4.690 2.783 -0.1355 -0.3987 -0.4133 28896TIP3 H143262 7.854 4.680 2.770 -0.2193 -1.4581 -0.2851 28896TIP3 H243263 7.749 4.701 2.877 0.0875 2.8742 -0.6260 28897TIP3 OH243264 4.729 6.801 12.120 -0.1333 -0.1225 0.2731 28897TIP3 H143265 4.746 6.707 12.123 0.4189 -0.0939 -1.2444 28897TIP3 H243266 4.815 6.842 12.117 -0.3621 0.3172 -1.1498 28898TIP3 OH243267 2.427 10.251 13.462 -0.1996 0.0465 -0.1480 28898TIP3 H143268 2.510 10.237 13.416 -0.4568 0.3644 -0.7330 28898TIP3 H243269 2.362 10.257 13.391 -0.7359 -0.3150 0.3083 28899TIP3 OH243270 10.478 5.022 13.047 0.2412 -0.7243 0.7323 28899TIP3 H143271 10.414 5.088 13.072 1.9485 1.4964 -0.4397 28899TIP3 H243272 10.431 4.965 12.987 -0.7932 0.5347 0.3073 28900TIP3 OH243273 8.135 3.824 11.860 0.1728 0.5371 0.1503 28900TIP3 H143274 8.222 3.802 11.891 0.5166 1.7684 0.1155 28900TIP3 H243275 8.150 3.886 11.788 -0.6582 -0.9852 -1.3953 28901TIP3 OH243276 4.593 9.763 10.762 0.1045 1.0834 0.2442 28901TIP3 H143277 4.505 9.735 10.737 0.1258 1.6123 -0.4571 28901TIP3 H243278 4.579 9.845 10.809 0.1388 0.5471 1.2316 28902TIP3 OH243279 6.742 6.818 2.136 -0.1565 0.2773 0.3007 28902TIP3 H143280 6.752 6.774 2.221 -3.0902 2.1251 1.7606 28902TIP3 H243281 6.815 6.880 2.133 0.9573 -0.9501 0.6070 28903TIP3 OH243282 6.079 4.111 9.471 0.1559 -0.5639 0.7229 28903TIP3 H143283 6.114 4.189 9.514 -1.4865 -0.7492 2.5382 28903TIP3 H243284 6.155 4.053 9.462 1.6710 1.5923 -1.7487 28904TIP3 OH243285 6.539 2.456 4.693 -0.1621 -0.1864 -0.2933 28904TIP3 H143286 6.548 2.361 4.683 0.9556 0.0620 -1.9983 28904TIP3 H243287 6.477 2.482 4.624 -1.1491 0.2482 0.7166 28905TIP3 OH243288 5.099 4.244 3.230 -0.1650 0.4087 0.1003 28905TIP3 H143289 5.056 4.192 3.297 0.2543 -0.8393 -0.5687 28905TIP3 H243290 5.176 4.281 3.274 -0.6506 0.7550 0.6730 28906TIP3 OH243291 10.814 5.550 4.820 -0.0709 -0.1649 -0.6627 28906TIP3 H143292 10.905 5.537 4.848 0.8723 -0.0506 -3.3245 28906TIP3 H243293 10.798 5.644 4.830 0.2600 -0.1207 -0.5524 28907TIP3 OH243294 7.049 1.790 2.235 -0.2050 -0.1796 -0.2632 28907TIP3 H143295 7.024 1.882 2.231 -0.3840 -0.2767 -1.7706 28907TIP3 H243296 7.096 1.774 2.154 0.7060 -1.1850 0.4316 28908TIP3 OH243297 2.338 6.027 10.209 -0.0370 0.1583 0.2916 28908TIP3 H143298 2.302 6.115 10.222 2.3206 0.8162 3.4536 28908TIP3 H243299 2.277 5.970 10.256 -1.3251 0.0616 -1.3890 28909TIP3 OH243300 7.276 8.714 0.155 0.2015 0.0604 0.2708 28909TIP3 H143301 7.341 8.650 0.126 1.5079 0.5052 2.0622 28909TIP3 H243302 7.244 8.680 0.238 1.2872 1.9008 1.5198 28910TIP3 OH243303 3.248 10.116 0.664 0.3826 -0.1282 -0.3875 28910TIP3 H143304 3.184 10.098 0.733 2.8879 -2.0807 1.6011 28910TIP3 H243305 3.257 10.211 0.665 -0.8185 0.0073 0.8510 28911TIP3 OH243306 10.579 5.348 0.955 -0.2587 0.3210 -0.5905 28911TIP3 H143307 10.604 5.348 0.862 0.8468 -0.5349 -0.3128 28911TIP3 H243308 10.548 5.259 0.972 -0.7166 0.5509 -0.1897 28912TIP3 OH243309 5.445 8.385 1.704 0.0399 -0.2075 -0.0714 28912TIP3 H143310 5.388 8.435 1.763 0.5952 0.8106 -0.3753 28912TIP3 H243311 5.526 8.372 1.754 0.8954 1.5424 -0.9349 28913TIP3 OH243312 1.542 2.975 2.771 0.3198 -0.2840 -0.4442 28913TIP3 H143313 1.581 2.982 2.859 0.3275 0.0014 -0.4699 28913TIP3 H243314 1.525 2.881 2.761 -1.4023 -0.1207 0.6023 28914TIP3 OH243315 6.791 11.522 3.707 -0.4265 0.4096 0.0413 28914TIP3 H143316 6.718 11.462 3.693 -0.2374 -0.0478 0.9784 28914TIP3 H243317 6.869 11.465 3.709 0.2954 1.0645 -3.2127 28915TIP3 OH243318 10.783 1.299 3.927 -0.0519 -0.4389 -0.5477 28915TIP3 H143319 10.770 1.337 4.014 -0.6701 -0.1522 -0.7616 28915TIP3 H243320 10.708 1.240 3.916 -2.0819 2.2661 -2.3630 28916TIP3 OH243321 6.873 7.726 2.853 0.2599 0.1737 -1.0154 28916TIP3 H143322 6.813 7.699 2.922 0.8656 0.3578 -0.4142 28916TIP3 H243323 6.960 7.700 2.884 0.5888 0.6879 -1.4840 28917TIP3 OH243324 11.084 8.380 1.329 -0.0972 0.7298 -0.5468 28917TIP3 H143325 11.144 8.308 1.310 -2.2532 -1.6775 1.0487 28917TIP3 H243326 11.064 8.418 1.243 0.7760 -0.8650 -1.5067 28918TIP3 OH243327 1.244 9.202 12.319 -0.6661 -0.3388 -0.3854 28918TIP3 H143328 1.302 9.267 12.279 -0.5237 -0.0588 0.2578 28918TIP3 H243329 1.156 9.237 12.305 -0.6243 -0.3326 -0.6228 28919TIP3 OH243330 7.091 1.621 1.328 -0.0482 0.1887 -0.0905 28919TIP3 H143331 7.180 1.641 1.298 -0.2156 1.0278 -0.0470 28919TIP3 H243332 7.037 1.691 1.291 -1.1667 -1.7343 -2.3891 28920TIP3 OH243333 4.300 8.125 4.147 0.3209 -0.2993 0.3916 28920TIP3 H143334 4.282 8.192 4.213 0.9047 -0.7115 0.9725 28920TIP3 H243335 4.215 8.109 4.105 -0.0598 -0.0687 1.0677 28921TIP3 OH243336 1.455 11.112 10.934 0.0244 0.2097 0.1246 28921TIP3 H143337 1.394 11.122 11.008 0.7410 0.8470 0.6533 28921TIP3 H243338 1.541 11.103 10.975 0.1781 -2.1001 -0.5602 28922TIP3 OH243339 11.626 6.180 12.416 -0.1837 0.0147 0.1454 28922TIP3 H143340 11.639 6.162 12.509 0.8954 -1.5571 -0.2732 28922TIP3 H243341 11.567 6.111 12.385 0.4556 -0.2232 -0.5836 28923TIP3 OH243342 0.886 7.259 12.804 0.1433 -0.7189 0.3455 28923TIP3 H143343 0.906 7.281 12.713 -0.8090 0.2632 0.3534 28923TIP3 H243344 0.910 7.337 12.854 -3.5932 0.6610 0.3421 28924TIP3 OH243345 1.456 5.823 1.343 0.4840 0.2235 -0.4491 28924TIP3 H143346 1.497 5.739 1.363 0.7122 0.2525 -0.7840 28924TIP3 H243347 1.524 5.888 1.361 0.3036 0.3376 -0.1774 28925TIP3 OH243348 10.703 1.228 2.445 0.2384 -0.4374 0.4606 28925TIP3 H143349 10.634 1.278 2.400 1.3343 -0.3766 -1.2241 28925TIP3 H243350 10.688 1.246 2.538 -0.7701 1.2280 0.0323 28926TIP3 OH243351 4.206 4.748 5.159 -0.2201 -0.0237 -0.2535 28926TIP3 H143352 4.249 4.674 5.117 0.6868 0.7263 -0.7073 28926TIP3 H243353 4.140 4.776 5.096 -0.8874 -0.7225 0.1226 28927TIP3 OH243354 3.329 9.401 1.233 -0.3490 0.3106 -0.5638 28927TIP3 H143355 3.363 9.423 1.147 0.7740 0.8601 -0.0041 28927TIP3 H243356 3.390 9.335 1.267 -0.0689 0.9838 0.2823 28928TIP3 OH243357 2.386 3.884 4.192 -0.2767 -0.3864 0.0807 28928TIP3 H143358 2.313 3.831 4.222 -0.8493 0.9102 1.0916 28928TIP3 H243359 2.349 3.972 4.181 1.5019 0.7848 2.5610 28929TIP3 OH243360 10.136 6.012 2.144 0.1680 -0.0965 0.6339 28929TIP3 H143361 10.229 5.993 2.135 0.2006 0.4231 -0.1672 28929TIP3 H243362 10.133 6.105 2.168 -0.1902 0.4229 -1.2431 28930TIP3 OH243363 11.584 6.626 1.490 -0.2861 -0.1885 -0.9348 28930TIP3 H143364 11.492 6.630 1.462 -0.1403 -0.1728 -1.4259 28930TIP3 H243365 11.593 6.697 1.552 -0.8477 -0.7815 -0.1498 28931TIP3 OH243366 10.436 7.437 3.103 -0.4733 -0.1163 0.1079 28931TIP3 H143367 10.499 7.398 3.042 -1.2061 -1.6418 0.2736 28931TIP3 H243368 10.356 7.448 3.051 -0.5756 0.2337 0.3358 28932TIP3 OH243369 7.824 7.260 2.153 -0.0375 0.2052 -0.2228 28932TIP3 H143370 7.734 7.233 2.134 1.1246 -2.4152 -2.7838 28932TIP3 H243371 7.836 7.340 2.101 -0.8921 0.6880 0.2923 28933TIP3 OH243372 5.418 9.846 1.663 0.1312 0.2722 -0.3132 28933TIP3 H143373 5.413 9.879 1.753 0.2429 0.2164 -0.2868 28933TIP3 H243374 5.458 9.918 1.614 -1.6418 1.0499 -0.6885 28934TIP3 OH243375 11.463 2.795 1.593 0.0032 0.7091 -0.0702 28934TIP3 H143376 11.533 2.762 1.537 0.2272 0.7039 0.2116 28934TIP3 H243377 11.385 2.749 1.563 0.1123 0.7438 -0.4119 28935TIP3 OH243378 5.384 4.315 4.176 -0.1091 -1.1109 0.0807 28935TIP3 H143379 5.474 4.324 4.205 -0.1116 -0.8795 0.0174 28935TIP3 H243380 5.390 4.297 4.082 -0.2114 2.5402 -0.7551 28936TIP3 OH243381 11.087 9.940 13.513 0.0420 -0.2994 0.3514 28936TIP3 H143382 11.163 9.978 13.556 -0.3906 0.7326 0.2383 28936TIP3 H243383 11.031 9.910 13.585 0.6978 -1.3936 0.4287 28937TIP3 OH243384 2.759 8.233 5.209 -0.0567 -0.0705 -0.0441 28937TIP3 H143385 2.665 8.216 5.217 -0.2452 0.7073 -0.5286 28937TIP3 H243386 2.773 8.312 5.261 0.3917 -0.3402 0.2561 28938TIP3 OH243387 3.852 10.740 2.795 -0.3940 -0.2801 -0.2717 28938TIP3 H143388 3.852 10.826 2.754 -0.6266 -0.4890 -0.7159 28938TIP3 H243389 3.786 10.690 2.746 0.5403 -1.0592 -0.7574 28939TIP3 OH243390 8.445 2.638 1.591 -0.4628 0.2009 -0.2021 28939TIP3 H143391 8.480 2.686 1.665 -0.3963 -0.0238 -0.0875 28939TIP3 H243392 8.449 2.546 1.617 -0.6347 0.1356 -0.3998 28940TIP3 OH243393 9.763 7.360 1.500 0.1752 -0.2022 0.0890 28940TIP3 H143394 9.780 7.452 1.522 2.2678 -0.3881 -0.5353 28940TIP3 H243395 9.841 7.333 1.451 -1.8078 -1.3714 -2.6539 28941TIP3 OH243396 3.759 3.600 5.134 0.7571 -0.1577 -0.4698 28941TIP3 H143397 3.730 3.578 5.223 1.5744 -0.4017 -0.2555 28941TIP3 H243398 3.826 3.667 5.147 1.2734 -0.5931 -0.8718 28942TIP3 OH243399 2.057 7.839 0.984 0.6467 -0.2835 -0.5698 28942TIP3 H143400 1.975 7.800 0.953 0.6650 0.2717 -1.3417 28942TIP3 H243401 2.072 7.799 1.070 -1.1188 0.5829 0.1854 28943TIP3 OH243402 5.528 0.225 1.313 0.2912 0.3294 0.1179 28943TIP3 H143403 5.602 0.240 1.253 0.2266 -0.1870 -0.0951 28943TIP3 H243404 5.516 0.130 1.313 0.6761 0.2667 1.4263 28944TIP3 OH243405 3.045 9.431 10.972 -0.2110 -0.1782 0.5604 28944TIP3 H143406 3.069 9.398 10.885 2.9029 2.9776 -0.0340 28944TIP3 H243407 2.952 9.452 10.965 -0.1921 -0.6047 -1.8408 28945TIP3 OH243408 11.397 1.111 3.486 0.3009 -0.5134 0.5284 28945TIP3 H143409 11.335 1.174 3.449 0.4268 -0.7063 -0.0124 28945TIP3 H243410 11.453 1.164 3.543 1.2491 0.1168 -0.9375 28946TIP3 OH243411 9.837 2.111 3.846 -0.6497 -0.1285 -0.5548 28946TIP3 H143412 9.919 2.062 3.834 0.0311 1.0774 -1.0225 28946TIP3 H243413 9.860 2.201 3.824 -2.3773 0.0735 -1.7009 28947TIP3 OH243414 2.612 3.749 0.048 0.6776 0.2125 0.1276 28947TIP3 H143415 2.555 3.785 -0.020 0.0616 -0.2332 0.3964 28947TIP3 H243416 2.677 3.697 0.001 0.5805 0.3452 -0.1526 28948TIP3 OH243417 6.963 9.746 4.091 -0.2972 0.0295 -0.0681 28948TIP3 H143418 6.903 9.701 4.032 1.1227 -0.5709 -1.1137 28948TIP3 H243419 6.976 9.685 4.163 0.6850 -0.7864 -0.8946 28949TIP3 OH243420 2.544 5.252 12.605 0.0054 0.0971 0.3477 28949TIP3 H143421 2.588 5.266 12.521 -2.6714 1.6670 -0.9133 28949TIP3 H243422 2.598 5.299 12.669 2.4262 -1.6236 -0.2887 28950TIP3 OH243423 0.591 7.072 4.678 -0.0426 0.0913 -0.4665 28950TIP3 H143424 0.646 7.003 4.715 -1.1136 0.5227 2.1087 28950TIP3 H243425 0.508 7.028 4.659 -0.3362 0.4065 0.0691 28951TIP3 OH243426 10.598 4.172 3.972 -0.2220 0.1095 0.7352 28951TIP3 H143427 10.628 4.210 3.890 -0.4255 -1.0248 0.1044 28951TIP3 H243428 10.668 4.111 3.997 0.0739 0.8124 1.6842 28952TIP3 OH243429 4.867 8.283 10.224 -0.2274 -0.9673 0.1914 28952TIP3 H143430 4.956 8.305 10.195 0.0188 -1.4564 0.5569 28952TIP3 H243431 4.811 8.312 10.153 -0.0435 1.8063 1.0567 28953TIP3 OH243432 8.957 11.127 3.882 0.1746 0.2488 0.0094 28953TIP3 H143433 8.902 11.198 3.916 -1.1670 -0.7550 -0.0137 28953TIP3 H243434 9.021 11.172 3.826 -0.5903 1.4504 0.0491 28954TIP3 OH243435 9.318 6.246 10.802 -0.7104 -0.8992 -0.5020 28954TIP3 H143436 9.317 6.199 10.719 -0.6673 -3.4480 0.8381 28954TIP3 H243437 9.246 6.209 10.852 -0.3339 0.1113 0.8628 28955TIP3 OH243438 5.410 8.326 3.836 0.5968 -0.3106 0.4265 28955TIP3 H143439 5.460 8.315 3.917 0.5989 -0.4121 0.4113 28955TIP3 H243440 5.470 8.371 3.777 1.0769 -1.4669 0.0137 28956TIP3 OH243441 6.849 3.467 12.950 -0.1686 -0.8635 0.2228 28956TIP3 H143442 6.813 3.393 12.901 -0.9231 -0.8675 0.7584 28956TIP3 H243443 6.943 3.449 12.956 0.1621 -0.2641 -2.2299 28957TIP3 OH243444 10.557 5.790 3.517 -0.5935 0.4734 0.1849 28957TIP3 H143445 10.528 5.725 3.453 -0.2173 1.5097 -1.0649 28957TIP3 H243446 10.475 5.822 3.556 -0.8989 0.5557 -0.5030 28958TIP3 OH243447 0.607 1.746 3.399 -0.0901 -0.1944 0.2886 28958TIP3 H143448 0.690 1.700 3.412 0.1848 -0.6918 -2.4900 28958TIP3 H243449 0.621 1.796 3.319 -2.6372 -0.7438 -0.5771 28959TIP3 OH243450 8.844 8.116 11.510 -0.0034 -0.2770 -0.2739 28959TIP3 H143451 8.766 8.118 11.454 -0.6909 -0.2748 0.6488 28959TIP3 H243452 8.916 8.099 11.450 -0.8143 -1.1055 -1.0490 28960TIP3 OH243453 6.323 0.622 12.374 0.1306 -0.3981 0.5094 28960TIP3 H143454 6.405 0.574 12.362 -1.6073 -3.3394 -0.6733 28960TIP3 H243455 6.275 0.609 12.292 -1.7295 0.8296 1.3336 28961TIP3 OH243456 5.502 9.491 10.780 -0.4730 0.2279 0.2125 28961TIP3 H143457 5.488 9.460 10.690 -1.0035 1.4236 -0.1418 28961TIP3 H243458 5.589 9.460 10.803 -0.4172 -0.2840 -0.6342 28962TIP3 OH243459 8.152 3.767 2.980 0.0910 -0.6918 0.2135 28962TIP3 H143460 8.191 3.854 2.969 -0.0026 -0.6543 0.1811 28962TIP3 H243461 8.183 3.717 2.904 -0.4028 -0.4878 -0.1233 28963TIP3 OH243462 10.573 10.259 2.660 0.7341 -0.2826 0.3298 28963TIP3 H143463 10.657 10.292 2.691 2.1829 -0.4350 -2.9886 28963TIP3 H243464 10.569 10.169 2.692 0.4729 0.5224 2.7767 28964TIP3 OH243465 8.848 3.258 13.544 -0.3967 0.4664 -0.1398 28964TIP3 H143466 8.822 3.276 13.635 -0.0625 -0.8013 0.2357 28964TIP3 H243467 8.778 3.297 13.491 -0.4606 1.4544 0.6437 28965TIP3 OH243468 2.786 6.562 3.051 -0.8928 0.3075 -0.0816 28965TIP3 H143469 2.860 6.623 3.057 -0.7329 0.0140 1.4799 28965TIP3 H243470 2.800 6.500 3.123 -3.1469 0.8037 0.8696 28966TIP3 OH243471 7.217 10.868 1.652 0.6520 -0.0464 0.0336 28966TIP3 H143472 7.224 10.775 1.632 -0.0605 -0.1364 0.1652 28966TIP3 H243473 7.221 10.912 1.567 -0.3451 -0.2928 -0.1535 28967TIP3 OH243474 0.329 3.114 4.359 -0.0818 0.4062 -0.1016 28967TIP3 H143475 0.314 3.133 4.267 -0.4646 1.3231 0.1354 28967TIP3 H243476 0.354 3.022 4.361 -1.0563 0.1032 -1.0166 28968TIP3 OH243477 3.596 5.876 4.579 -0.1887 -0.1914 -0.0857 28968TIP3 H143478 3.513 5.865 4.532 -0.5091 0.3151 0.3513 28968TIP3 H243479 3.587 5.821 4.656 -0.5339 0.6598 0.4889 28969TIP3 OH243480 9.707 3.505 2.023 0.1128 -0.4742 0.3498 28969TIP3 H143481 9.628 3.466 2.060 0.9103 -1.4967 1.0087 28969TIP3 H243482 9.752 3.432 1.981 0.4861 0.1975 -0.4579 28970TIP3 OH243483 6.711 7.729 11.126 0.4042 -0.1187 0.1079 28970TIP3 H143484 6.757 7.759 11.205 -0.0164 1.7475 -0.3043 28970TIP3 H243485 6.781 7.702 11.067 0.8988 0.9198 0.1861 28971TIP3 OH243486 4.886 2.442 10.651 0.1949 -0.2776 -0.3697 28971TIP3 H143487 4.812 2.486 10.610 -1.6352 -2.4360 0.3557 28971TIP3 H243488 4.893 2.482 10.738 -0.1321 -0.0466 -0.4493 28972TIP3 OH243489 9.204 5.016 4.751 0.6025 -0.0111 -0.0493 28972TIP3 H143490 9.148 5.086 4.782 1.5109 1.2599 -1.1573 28972TIP3 H243491 9.293 5.049 4.762 1.0442 -0.8722 -0.8441 28973TIP3 OH243492 11.057 7.332 1.313 -0.3538 -0.2776 -0.5654 28973TIP3 H143493 11.032 7.388 1.239 -0.0337 -2.3793 -2.3651 28973TIP3 H243494 11.134 7.375 1.351 -0.3841 0.7287 -1.5906 28974TIP3 OH243495 6.860 0.894 3.249 0.5530 0.2655 -0.1017 28974TIP3 H143496 6.788 0.912 3.310 1.2217 -1.2857 1.2191 28974TIP3 H243497 6.829 0.927 3.165 0.5742 4.8177 1.4298 28975TIP3 OH243498 6.890 4.799 1.881 -0.2511 0.0032 0.3992 28975TIP3 H143499 6.820 4.855 1.915 -0.1615 -0.7025 1.8508 28975TIP3 H243500 6.861 4.710 1.902 0.1957 -0.4193 -0.7238 28976TIP3 OH243501 7.647 4.882 2.457 0.2555 0.3526 -0.0707 28976TIP3 H143502 7.653 4.883 2.362 0.3568 -1.1502 -0.1129 28976TIP3 H243503 7.639 4.789 2.479 -1.5063 0.7817 1.2818 28977TIP3 OH243504 4.194 10.716 4.276 0.2470 0.1148 -0.1581 28977TIP3 H143505 4.171 10.658 4.349 1.2015 0.5828 0.5358 28977TIP3 H243506 4.121 10.777 4.270 1.0653 1.3936 1.8172 28978TIP3 OH243507 8.984 9.091 1.059 0.1886 -0.0626 0.3037 28978TIP3 H143508 8.891 9.076 1.041 0.2706 -0.6705 0.3565 28978TIP3 H243509 9.007 9.167 1.005 0.0504 -0.8864 -0.9575 28979TIP3 OH243510 3.613 7.979 0.252 0.1591 0.0643 0.0164 28979TIP3 H143511 3.554 8.014 0.185 0.4188 0.4549 -0.0101 28979TIP3 H243512 3.629 7.888 0.225 -1.2095 -0.3660 0.5530 28980TIP3 OH243513 3.934 2.923 3.140 0.3956 -0.4011 0.2846 28980TIP3 H143514 3.991 2.889 3.208 1.2306 -0.8465 -0.6102 28980TIP3 H243515 3.937 2.857 3.070 -0.7493 -0.1516 -0.0328 28981TIP3 OH243516 8.039 7.171 13.438 -0.0133 -0.4420 0.7172 28981TIP3 H143517 7.974 7.169 13.509 -1.8969 0.0193 -0.9219 28981TIP3 H243518 8.022 7.253 13.393 2.2686 0.0587 0.6782 28982TIP3 OH243519 0.864 1.814 11.750 0.1885 0.0083 -0.1157 28982TIP3 H143520 0.903 1.795 11.835 0.1292 0.2980 -0.0258 28982TIP3 H243521 0.935 1.799 11.687 0.0526 -0.8653 -0.0808 28983TIP3 OH243522 4.791 4.248 4.017 -0.1733 -0.5309 0.1062 28983TIP3 H143523 4.744 4.188 3.960 1.5811 -3.0357 1.1336 28983TIP3 H243524 4.747 4.239 4.102 0.0538 -0.2862 0.2493 28984TIP3 OH243525 0.809 9.135 12.038 0.7537 0.0135 0.2529 28984TIP3 H143526 0.852 9.220 12.031 2.7370 -1.0796 -2.2596 28984TIP3 H243527 0.715 9.155 12.038 1.1653 2.1868 -0.7263 28985TIP3 OH243528 2.264 10.797 11.957 -0.7381 -0.2316 -0.2287 28985TIP3 H143529 2.190 10.845 11.996 -0.3894 1.3219 -1.3639 28985TIP3 H243530 2.228 10.711 11.934 -3.6623 1.7956 -4.7496 28986TIP3 OH243531 5.941 7.999 11.664 -0.3842 -0.0118 0.2109 28986TIP3 H143532 5.885 7.935 11.621 -1.9234 0.0660 1.9452 28986TIP3 H243533 5.904 8.084 11.639 0.4245 0.1480 -0.4888 28987TIP3 OH243534 5.998 4.800 1.456 -0.5807 0.3274 0.4995 28987TIP3 H143535 6.063 4.735 1.483 -2.5711 -2.7838 -1.5191 28987TIP3 H243536 6.008 4.806 1.361 0.3845 4.1576 0.7127 28988TIP3 OH243537 10.955 4.663 1.515 -0.3263 -0.7938 -0.3190 28988TIP3 H143538 10.943 4.757 1.496 1.5322 -1.1602 -4.3776 28988TIP3 H243539 11.042 4.658 1.556 -0.0297 -0.8001 -0.9427 28989TIP3 OH243540 4.281 6.901 0.183 -0.0499 -0.2439 0.1496 28989TIP3 H143541 4.342 6.952 0.129 -0.1514 -0.2674 0.0125 28989TIP3 H243542 4.325 6.817 0.195 1.1647 0.6050 2.2544 28990TIP3 OH243543 9.488 0.440 1.713 -0.3141 -0.5743 -0.4745 28990TIP3 H143544 9.550 0.508 1.688 -1.5377 0.9569 0.4557 28990TIP3 H243545 9.522 0.405 1.796 -0.1713 -0.4517 -0.4818 28991TIP3 OH243546 4.120 7.461 12.922 0.0326 -0.0046 0.3370 28991TIP3 H143547 4.201 7.414 12.943 -0.3581 -1.5426 -1.3911 28991TIP3 H243548 4.150 7.547 12.891 1.3372 -1.5140 -3.1155 28992TIP3 OH243549 11.170 2.663 11.259 0.0391 0.2856 -0.1481 28992TIP3 H143550 11.242 2.622 11.308 -0.4592 -0.9590 -0.4261 28992TIP3 H243551 11.151 2.601 11.189 -1.8808 0.1795 0.4251 28993TIP3 OH243552 4.465 7.117 3.203 0.1356 -0.2821 0.0592 28993TIP3 H143553 4.507 7.046 3.154 -1.1819 -0.0695 -1.4736 28993TIP3 H243554 4.531 7.146 3.265 0.6308 -3.0245 0.9631 28994TIP3 OH243555 10.686 5.424 4.503 -0.5811 -0.0537 -0.4771 28994TIP3 H143556 10.718 5.501 4.551 0.7408 -0.9045 0.0493 28994TIP3 H243557 10.594 5.417 4.527 0.1544 -0.7943 2.4743 28995TIP3 OH243558 4.681 3.971 3.478 -0.0630 -0.4786 -0.7305 28995TIP3 H143559 4.617 3.903 3.455 -1.2439 -0.4568 2.0931 28995TIP3 H243560 4.629 4.040 3.519 1.7042 -0.4288 1.6443 28996TIP3 OH243561 2.250 5.540 9.545 -0.5288 0.4004 0.2984 28996TIP3 H143562 2.271 5.479 9.474 1.2490 1.3917 -0.0933 28996TIP3 H243563 2.229 5.622 9.501 0.5039 1.0009 0.8766 28997TIP3 OH243564 7.652 5.040 2.676 -0.1248 -0.3137 -0.1524 28997TIP3 H143565 7.708 5.108 2.639 -1.7559 -0.4807 -3.2149 28997TIP3 H243566 7.641 4.976 2.606 -2.1455 -1.5136 1.1559 28998TIP3 OH243567 8.708 5.503 3.101 0.3694 -0.1220 0.2892 28998TIP3 H143568 8.793 5.543 3.080 0.9515 -0.6824 1.4988 28998TIP3 H243569 8.715 5.414 3.067 -0.2548 0.2177 -0.7908 28999TIP3 OH243570 11.558 8.589 2.574 0.1181 0.3718 0.2370 28999TIP3 H143571 11.625 8.586 2.642 1.5672 -2.1118 -1.1597 28999TIP3 H243572 11.606 8.573 2.493 -1.8345 1.2401 -1.1558 29000TIP3 OH243573 6.518 3.836 2.495 -0.0337 -0.0580 -0.0947 29000TIP3 H143574 6.552 3.761 2.544 1.3236 1.6521 1.7790 29000TIP3 H243575 6.594 3.867 2.445 -0.6704 -0.0978 -1.1083 29001TIP3 OH243576 4.351 5.904 1.884 -0.3443 -0.0886 -0.2064 29001TIP3 H143577 4.361 5.812 1.908 -1.0346 0.2550 1.5805 29001TIP3 H243578 4.340 5.903 1.789 -1.5446 -1.9540 -0.0985 29002TIP3 OH243579 11.297 1.262 0.104 0.2282 -0.1952 0.1328 29002TIP3 H143580 11.321 1.205 0.176 -1.0385 -0.8603 0.0505 29002TIP3 H243581 11.225 1.217 0.060 -0.3203 1.1142 -0.3671 29003TIP3 OH243582 7.707 2.755 1.770 -0.3857 -0.0115 -0.6541 29003TIP3 H143583 7.619 2.719 1.764 -1.5976 2.7383 -1.3381 29003TIP3 H243584 7.719 2.801 1.686 1.0200 1.0475 0.0839 29004TIP3 OH243585 7.015 9.667 9.468 0.3091 0.1292 0.2222 29004TIP3 H143586 7.026 9.573 9.451 -0.9820 0.3063 -2.0278 29004TIP3 H243587 7.067 9.710 9.400 0.2246 1.0356 0.7196 29005TIP3 OH243588 8.463 6.543 2.293 -0.0759 0.3056 -0.3108 29005TIP3 H143589 8.451 6.496 2.211 0.6897 -0.1507 -0.1722 29005TIP3 H243590 8.382 6.529 2.342 -0.6786 0.8710 -1.1230 29006TIP3 OH243591 8.612 6.755 4.820 -0.9548 -0.0234 0.2881 29006TIP3 H143592 8.562 6.832 4.845 -2.4574 0.6269 -3.8330 29006TIP3 H243593 8.563 6.681 4.857 -2.1958 0.8363 0.4069 29007TIP3 OH243594 4.348 4.506 12.715 0.1980 0.0529 0.1569 29007TIP3 H143595 4.286 4.465 12.655 1.1674 -0.2495 -0.6586 29007TIP3 H243596 4.425 4.450 12.712 1.5041 1.7963 -0.8866 29008TIP3 OH243597 2.155 8.877 1.855 0.0624 -0.2234 0.0475 29008TIP3 H143598 2.129 8.827 1.777 -0.1085 0.9054 -0.6449 29008TIP3 H243599 2.223 8.936 1.824 -2.3385 2.6773 -0.1347 29009TIP3 OH243600 1.946 4.936 4.967 -0.2079 -0.5127 0.2879 29009TIP3 H143601 2.037 4.908 4.981 -0.1803 -0.5282 0.0914 29009TIP3 H243602 1.953 5.014 4.912 -0.2872 -0.1166 0.8366 29010TIP3 OH243603 10.092 7.321 2.411 0.3157 -0.5499 -0.3012 29010TIP3 H143604 10.175 7.368 2.412 -0.1296 0.2631 -0.0013 29010TIP3 H243605 10.116 7.229 2.423 1.2932 -0.5769 -2.2002 29011TIP3 OH243606 7.569 2.712 12.858 -0.0135 0.2282 0.1672 29011TIP3 H143607 7.641 2.659 12.824 0.2538 1.2896 -1.0198 29011TIP3 H243608 7.575 2.703 12.953 0.5896 -1.0981 0.0269 29012TIP3 OH243609 0.810 3.797 13.234 -0.6258 -0.4477 0.2069 29012TIP3 H143610 0.891 3.747 13.240 -0.7644 -0.7327 -0.2695 29012TIP3 H243611 0.832 3.883 13.271 -0.1814 -0.6062 0.3144 29013TIP3 OH243612 7.129 4.541 12.499 0.6613 -0.4640 -0.0823 29013TIP3 H143613 7.134 4.451 12.468 1.5560 -0.8255 1.0192 29013TIP3 H243614 7.218 4.561 12.529 -0.0565 -0.0872 1.9673 29014TIP3 OH243615 1.230 5.345 1.438 0.3765 -0.2229 -0.1657 29014TIP3 H143616 1.166 5.344 1.367 2.0529 -0.8488 -1.7478 29014TIP3 H243617 1.178 5.355 1.518 -1.6671 -0.7121 -1.3757 29015TIP3 OH243618 5.735 10.221 9.452 0.0982 -0.0611 -0.1263 29015TIP3 H143619 5.669 10.151 9.449 -0.9733 0.7956 1.6444 29015TIP3 H243620 5.766 10.220 9.543 0.6889 1.2083 -0.3010 29016TIP3 OH243621 8.601 7.546 11.631 -0.2081 0.5846 -0.9137 29016TIP3 H143622 8.534 7.585 11.575 -0.7806 -0.1726 -0.7724 29016TIP3 H243623 8.598 7.452 11.611 1.7242 0.6657 -1.8827 29017TIP3 OH243624 0.988 4.016 2.658 0.6245 -0.4607 -0.0897 29017TIP3 H143625 0.932 4.092 2.676 -0.0453 -1.0283 0.3055 29017TIP3 H243626 0.966 3.954 2.727 0.3711 -1.4276 -1.0087 29018TIP3 OH243627 0.761 10.880 3.120 0.0800 -0.1609 -0.6007 29018TIP3 H143628 0.699 10.866 3.049 -0.2847 1.0701 -0.5404 29018TIP3 H243629 0.846 10.890 3.076 0.1361 -1.0746 -0.7296 29019TIP3 OH243630 5.850 4.659 1.861 0.2311 -0.3034 0.3941 29019TIP3 H143631 5.854 4.570 1.897 1.2167 0.0463 1.2120 29019TIP3 H243632 5.919 4.706 1.908 0.2956 0.6692 -0.6413 29020TIP3 OH243633 9.819 9.807 13.277 0.0579 0.3135 0.2708 29020TIP3 H143634 9.751 9.862 13.315 -1.6039 -0.7678 -1.0029 29020TIP3 H243635 9.822 9.832 13.185 0.8779 -0.1720 0.1506 29021TIP3 OH243636 11.415 3.983 12.112 -0.4387 -0.1901 0.1861 29021TIP3 H143637 11.367 3.902 12.128 -3.1881 1.6196 1.8389 29021TIP3 H243638 11.347 4.049 12.101 1.6605 2.4573 1.9916 29022TIP3 OH243639 4.483 2.612 4.919 -0.5675 0.4822 -0.5556 29022TIP3 H143640 4.437 2.621 5.002 1.9949 -2.2907 1.3654 29022TIP3 H243641 4.418 2.573 4.860 -1.0850 -2.7171 1.8460 29023TIP3 OH243642 1.458 0.450 0.855 0.6175 0.3888 0.6400 29023TIP3 H143643 1.491 0.538 0.875 -2.0639 1.2557 1.6465 29023TIP3 H243644 1.392 0.463 0.788 -0.1737 -0.7731 1.1575 29024TIP3 OH243645 10.261 4.451 9.561 1.0038 0.0334 -0.4959 29024TIP3 H143646 10.336 4.434 9.505 0.6807 -0.6789 -0.7193 29024TIP3 H243647 10.197 4.384 9.538 0.6590 0.0493 0.3519 29025TIP3 OH243648 2.398 0.610 12.774 -0.0660 0.2726 -0.3879 29025TIP3 H143649 2.493 0.607 12.782 -0.2246 -0.1587 2.2129 29025TIP3 H243650 2.373 0.696 12.807 -0.6517 -0.1449 0.2875 29026TIP3 OH243651 8.375 8.880 9.221 -0.0707 -0.3904 -0.1603 29026TIP3 H143652 8.404 8.965 9.188 0.7775 -1.3100 -1.9040 29026TIP3 H243653 8.287 8.897 9.256 -0.9529 0.7285 -2.7080 29027TIP3 OH243654 5.426 5.213 5.185 0.3517 -0.0325 0.2409 29027TIP3 H143655 5.466 5.148 5.243 -0.2954 -1.8158 -1.2110 29027TIP3 H243656 5.479 5.208 5.105 -1.1444 -0.5405 -0.7482 29028TIP3 OH243657 5.448 7.971 1.013 0.3773 -0.2828 -0.6591 29028TIP3 H143658 5.406 7.992 1.096 1.6647 -0.1125 -0.0138 29028TIP3 H243659 5.537 7.946 1.038 1.4193 1.6540 -2.1063 29029TIP3 OH243660 5.198 3.441 0.508 -0.0465 -0.1187 0.1153 29029TIP3 H143661 5.155 3.521 0.537 0.5052 0.5984 -1.0124 29029TIP3 H243662 5.179 3.436 0.414 1.2992 -0.4344 -0.1536 29030TIP3 OH243663 9.028 7.142 12.262 -0.3046 -0.2826 -0.0854 29030TIP3 H143664 9.067 7.217 12.216 -0.8077 1.1580 1.6947 29030TIP3 H243665 8.964 7.106 12.201 -0.4802 1.1461 -0.7818 29031TIP3 OH243666 1.957 9.224 0.465 0.2706 -0.7030 0.1281 29031TIP3 H143667 2.036 9.169 0.473 0.8753 0.1483 0.1722 29031TIP3 H243668 1.976 9.283 0.392 -0.0201 -0.0158 0.5905 29032TIP3 OH243669 1.981 6.639 1.063 -0.5559 -0.0733 0.0406 29032TIP3 H143670 1.986 6.683 0.978 0.5000 -1.2659 -0.5430 29032TIP3 H243671 2.049 6.681 1.116 -0.1679 -0.3687 -0.2173 29033TIP3 OH243672 0.098 7.648 9.067 -0.0699 0.5359 -0.5423 29033TIP3 H143673 0.142 7.678 8.988 1.8224 -0.0768 0.2196 29033TIP3 H243674 0.124 7.711 9.134 1.8542 -1.2087 0.4813 29034TIP3 OH243675 1.362 6.401 0.336 0.2084 -0.2442 -0.0332 29034TIP3 H143676 1.343 6.391 0.429 -0.6832 -0.1577 -0.1958 29034TIP3 H243677 1.358 6.313 0.300 2.6202 -0.5853 0.3486 29035TIP3 OH243678 7.211 8.051 4.564 -0.5274 0.0869 0.0853 29035TIP3 H143679 7.250 8.074 4.648 -1.3183 0.0882 0.4583 29035TIP3 H243680 7.162 7.970 4.581 0.7798 -0.9361 -0.8030 29036TIP3 OH243681 8.992 3.564 3.585 0.5651 0.1600 -0.3915 29036TIP3 H143682 9.016 3.472 3.585 1.4556 0.3177 2.1565 29036TIP3 H243683 8.903 3.566 3.550 0.3189 -1.7184 0.0328 29037TIP3 OH243684 11.573 2.874 9.090 0.2772 0.4602 -0.0863 29037TIP3 H143685 11.571 2.822 9.170 2.2979 1.7663 0.8956 29037TIP3 H243686 11.636 2.828 9.034 0.9500 1.0401 0.1906 29038TIP3 OH243687 1.458 10.961 11.285 0.0470 -0.0256 -0.3547 29038TIP3 H143688 1.535 11.014 11.265 -0.4923 2.2395 2.8817 29038TIP3 H243689 1.391 10.991 11.223 0.5728 1.0360 -0.4259 29039TIP3 OH243690 6.735 11.399 3.350 -0.8139 -0.5723 0.2520 29039TIP3 H143691 6.699 11.316 3.321 0.1151 -0.9727 0.1918 29039TIP3 H243692 6.659 11.452 3.375 -1.3547 -2.1392 2.1832 29040TIP3 OH243693 8.310 3.099 10.148 0.7777 -0.8631 -0.1123 29040TIP3 H143694 8.247 3.085 10.077 -0.1585 0.9450 0.3099 29040TIP3 H243695 8.256 3.121 10.224 1.8972 2.0670 -0.0580 29041TIP3 OH243696 8.728 6.461 2.343 -0.0533 -0.0182 -0.3694 29041TIP3 H143697 8.745 6.530 2.407 -1.6325 0.3246 -0.2829 29041TIP3 H243698 8.638 6.477 2.314 0.1412 -1.0408 -1.5997 29042TIP3 OH243699 8.665 0.993 10.834 0.1501 -0.3227 0.2730 29042TIP3 H143700 8.696 1.083 10.831 2.8509 -1.1801 0.0009 29042TIP3 H243701 8.679 0.966 10.925 0.1009 -0.6916 0.1719 29043TIP3 OH243702 7.657 2.065 4.162 -0.0305 0.3761 0.0914 29043TIP3 H143703 7.567 2.049 4.190 -0.3392 0.7006 -0.6707 29043TIP3 H243704 7.653 2.060 4.066 0.3672 2.2608 -0.0656 29044TIP3 OH243705 6.106 5.107 3.702 -0.2528 -0.2254 -0.1307 29044TIP3 H143706 6.025 5.116 3.652 0.5468 3.1650 -1.1002 29044TIP3 H243707 6.092 5.162 3.780 1.1557 0.6919 -0.4745 29045TIP3 OH243708 10.558 0.464 4.542 0.4595 -0.1723 0.3943 29045TIP3 H143709 10.544 0.503 4.455 0.1389 -1.3460 -0.1058 29045TIP3 H243710 10.473 0.473 4.586 0.3913 -0.2716 0.2868 29046TIP3 OH243711 8.819 1.725 11.802 0.2758 -0.0182 0.0974 29046TIP3 H143712 8.744 1.673 11.775 0.8695 -0.2204 -1.2476 29046TIP3 H243713 8.887 1.704 11.738 1.3532 0.4614 1.0486 29047TIP3 OH243714 6.099 11.334 9.551 -0.2623 -0.0080 -0.0253 29047TIP3 H143715 6.124 11.336 9.644 0.1894 1.5074 -0.1424 29047TIP3 H243716 6.150 11.405 9.512 -1.6711 0.4485 -1.1095 29048TIP3 OH243717 9.035 6.942 4.817 -0.1785 0.5359 0.6897 29048TIP3 H143718 9.071 6.859 4.786 -1.6929 -0.0318 0.3483 29048TIP3 H243719 8.958 6.916 4.869 -0.7736 1.7244 0.4200 29049TIP3 OH243720 4.756 4.559 0.128 -0.1860 0.4411 0.0185 29049TIP3 H143721 4.843 4.571 0.166 -1.2622 0.8900 2.5885 29049TIP3 H243722 4.744 4.464 0.124 0.6515 0.3669 -1.0030 29050TIP3 OH243723 0.449 2.349 3.534 -0.2923 -0.1204 0.4313 29050TIP3 H143724 0.496 2.298 3.468 -1.3245 -1.3665 0.6153 29050TIP3 H243725 0.386 2.287 3.570 0.5828 0.3586 2.9679 29051TIP3 OH243726 0.321 5.814 13.298 0.5444 0.4394 0.3986 29051TIP3 H143727 0.227 5.821 13.283 0.4170 2.3702 1.6787 29051TIP3 H243728 0.357 5.785 13.215 -1.1594 -0.1882 -0.1608 29052TIP3 OH243729 9.207 10.521 3.773 -0.4081 0.4574 -0.3235 29052TIP3 H143730 9.170 10.439 3.808 -0.0633 0.2957 -0.3325 29052TIP3 H243731 9.300 10.502 3.761 -0.6793 0.1713 -2.2885 29053TIP3 OH243732 4.988 6.884 3.651 -0.4014 -0.3522 -0.6440 29053TIP3 H143733 5.015 6.957 3.706 -0.0714 0.5254 -1.9269 29053TIP3 H243734 4.931 6.831 3.707 -0.4190 0.7309 0.3929 29054TIP3 OH243735 6.163 9.108 13.506 0.3856 -0.1131 0.1344 29054TIP3 H143736 6.203 9.192 13.480 -0.0322 -0.3622 -1.4015 29054TIP3 H243737 6.116 9.129 13.586 -0.5199 1.3884 -0.7314 29055TIP3 OH243738 1.288 2.685 3.835 0.0981 0.1714 -0.5214 29055TIP3 H143739 1.275 2.770 3.792 3.1455 1.3230 0.5160 29055TIP3 H243740 1.241 2.693 3.919 0.7675 1.0768 -0.2136 29056TIP3 OH243741 3.558 11.513 11.463 -0.1737 -0.2871 -0.6495 29056TIP3 H143742 3.586 11.436 11.414 1.9775 0.9950 -1.5972 29056TIP3 H243743 3.519 11.479 11.543 0.9224 -2.3433 -0.9360 29057TIP3 OH243744 4.557 9.512 2.307 -0.5466 -0.1689 0.6474 29057TIP3 H143745 4.633 9.563 2.280 -0.4368 -0.2818 0.7418 29057TIP3 H243746 4.585 9.421 2.298 -1.7274 -0.3373 -2.5245 29058TIP3 OH243747 11.188 1.591 3.644 -0.6851 -0.4491 -0.0169 29058TIP3 H143748 11.206 1.675 3.685 1.1586 -1.7136 1.9329 29058TIP3 H243749 11.122 1.551 3.700 -1.1610 -0.5563 -0.6390 29059TIP3 OH243750 5.009 7.002 10.088 -0.3572 -0.6129 0.2870 29059TIP3 H143751 5.075 6.933 10.085 -1.3864 -1.6340 0.4331 29059TIP3 H243752 5.055 7.077 10.124 0.7531 -1.2595 0.2779 29060TIP3 OH243753 0.646 5.861 10.580 0.1045 -0.8044 0.8539 29060TIP3 H143754 0.679 5.950 10.578 -0.7341 -0.4777 1.1439 29060TIP3 H243755 0.720 5.808 10.610 0.6379 -0.2274 0.5567 29061TIP3 OH243756 6.333 4.645 2.443 -0.3397 0.1167 -0.2057 29061TIP3 H143757 6.337 4.741 2.439 0.1811 0.1287 0.4278 29061TIP3 H243758 6.424 4.616 2.433 -0.0740 -0.1707 2.2666 29062TIP3 OH243759 0.904 9.632 1.651 0.1863 -0.2173 -0.2601 29062TIP3 H143760 0.874 9.564 1.711 -0.0189 0.5289 0.5037 29062TIP3 H243761 0.877 9.714 1.692 0.7750 0.3463 -0.9683 29063TIP3 OH243762 9.853 6.892 0.872 0.0568 0.4490 0.4053 29063TIP3 H143763 9.894 6.805 0.867 -2.5213 -0.7540 -2.6386 29063TIP3 H243764 9.806 6.891 0.955 -0.2232 -1.2490 0.2656 29064TIP3 OH243765 7.435 1.905 0.685 -0.0591 0.4226 0.2183 29064TIP3 H143766 7.427 1.854 0.765 1.5462 0.0995 0.2197 29064TIP3 H243767 7.525 1.890 0.656 -0.7338 0.1242 -1.9333 29065TIP3 OH243768 6.921 10.351 13.165 -0.4108 -0.3052 0.0345 29065TIP3 H143769 6.929 10.328 13.073 -0.3449 -0.5425 0.1010 29065TIP3 H243770 6.828 10.340 13.184 -0.3795 -0.5135 0.0663 29066TIP3 OH243771 3.530 3.722 12.324 0.0458 0.1654 0.0459 29066TIP3 H143772 3.442 3.759 12.315 -0.0453 -0.1458 -0.3597 29066TIP3 H243773 3.516 3.638 12.368 0.1929 0.3523 0.4489 29067TIP3 OH243774 9.247 2.830 3.206 0.1136 -0.4493 0.4128 29067TIP3 H143775 9.277 2.867 3.123 -2.9590 0.2374 -0.4938 29067TIP3 H243776 9.278 2.892 3.272 -1.1801 1.4261 -0.6726 29068TIP3 OH243777 11.331 4.399 2.862 0.0197 -0.1575 -0.3567 29068TIP3 H143778 11.263 4.411 2.928 -0.8263 1.3811 -1.4489 29068TIP3 H243779 11.284 4.380 2.781 1.0021 -1.2748 -0.6914 29069TIP3 OH243780 5.181 1.602 1.301 -0.7892 -0.2484 -0.6041 29069TIP3 H143781 5.171 1.564 1.388 1.4817 -3.4611 -1.5486 29069TIP3 H243782 5.094 1.595 1.262 -1.5609 0.1384 0.9684 29070TIP3 OH243783 8.239 1.436 4.237 0.3208 0.7753 -0.4946 29070TIP3 H143784 8.261 1.343 4.247 2.5896 1.3880 0.7830 29070TIP3 H243785 8.269 1.459 4.149 -1.5757 0.0287 -1.4029 29071TIP3 OH243786 10.300 4.683 2.700 0.0808 0.1329 -0.1689 29071TIP3 H143787 10.282 4.589 2.699 2.1183 -0.3403 1.2936 29071TIP3 H243788 10.328 4.701 2.789 -1.4895 2.4332 -0.0681 29072TIP3 OH243789 0.329 7.293 9.792 1.0780 -0.2697 -0.2012 29072TIP3 H143790 0.318 7.206 9.754 -1.0054 0.6045 -1.8344 29072TIP3 H243791 0.291 7.352 9.727 -0.0610 1.6245 2.0448 29073TIP3 OH243792 0.647 5.404 11.954 0.2465 0.9354 -0.0731 29073TIP3 H143793 0.662 5.316 11.989 -1.8141 0.0211 -1.2439 29073TIP3 H243794 0.566 5.433 11.996 0.0163 1.5825 -0.9358 29074TIP3 OH243795 5.524 2.779 10.843 0.1720 0.5686 0.4239 29074TIP3 H143796 5.449 2.758 10.788 -0.7693 -0.2718 1.9610 29074TIP3 H243797 5.564 2.694 10.863 1.0471 0.9401 0.2880 29075TIP3 OH243798 5.110 3.259 1.549 0.1877 -0.1749 0.0927 29075TIP3 H143799 5.026 3.252 1.594 -0.4616 -1.4704 -1.2665 29075TIP3 H243800 5.161 3.184 1.583 -0.4802 -1.4544 -1.6077 29076TIP3 OH243801 0.238 9.394 3.047 0.3670 0.2781 -0.0965 29076TIP3 H143802 0.191 9.311 3.049 -0.4187 0.6844 -0.8831 29076TIP3 H243803 0.280 9.401 3.133 0.0481 -0.6962 0.1464 29077TIP3 OH243804 4.595 9.112 0.710 -0.3504 -0.2915 0.0163 29077TIP3 H143805 4.544 9.188 0.681 -0.7992 -1.5148 -2.5905 29077TIP3 H243806 4.661 9.100 0.642 0.2776 -1.7305 0.8441 29078TIP3 OH243807 0.146 2.321 9.492 -0.1100 0.0947 -0.3846 29078TIP3 H143808 0.219 2.260 9.484 -0.1433 0.1455 -1.1642 29078TIP3 H243809 0.088 2.280 9.557 1.4687 0.9620 1.6867 29079TIP3 OH243810 2.254 11.563 0.822 -0.1573 0.3410 -0.0366 29079TIP3 H143811 2.196 11.570 0.746 -1.0678 -2.4519 0.3102 29079TIP3 H243812 2.342 11.566 0.784 -0.5756 0.6379 -1.0201 29080TIP3 OH243813 1.398 3.222 2.456 1.2316 -0.5868 0.6199 29080TIP3 H143814 1.397 3.311 2.421 -1.5950 -0.4524 0.8627 29080TIP3 H243815 1.462 3.176 2.401 -0.6552 0.4313 -2.7475 29081TIP3 OH243816 6.892 5.189 12.969 0.1897 0.4676 -0.0161 29081TIP3 H143817 6.973 5.165 13.015 0.3958 -1.2054 -1.1705 29081TIP3 H243818 6.922 5.229 12.887 -0.1821 2.9359 0.9414 29082TIP3 OH243819 6.866 5.031 13.458 0.4375 0.4284 0.0520 29082TIP3 H143820 6.869 5.124 13.437 -0.0039 0.6127 0.7463 29082TIP3 H243821 6.839 4.988 13.377 -0.9112 1.0744 0.1279 29083TIP3 OH243822 2.678 5.444 3.729 0.4578 0.0015 0.4301 29083TIP3 H143823 2.713 5.484 3.649 0.4352 -0.5168 0.1581 29083TIP3 H243824 2.722 5.491 3.800 -1.1237 1.9520 0.1806 29084TIP3 OH243825 8.657 2.129 12.120 -0.0556 -0.0676 -0.0691 29084TIP3 H143826 8.703 2.212 12.108 2.0634 -1.0435 0.9097 29084TIP3 H243827 8.644 2.121 12.214 2.8180 -2.2981 0.2876 29085TIP3 OH243828 8.719 5.554 0.540 0.5579 -0.9240 0.2660 29085TIP3 H143829 8.715 5.587 0.451 -0.3797 -1.4564 0.0971 29085TIP3 H243830 8.763 5.469 0.532 4.2342 0.7372 0.8714 29086TIP3 OH243831 3.359 3.549 3.180 0.3065 0.0246 -0.1668 29086TIP3 H143832 3.330 3.461 3.204 0.8668 -0.1600 -0.1624 29086TIP3 H243833 3.451 3.539 3.155 0.3388 0.5854 -0.2964 29087TIP3 OH243834 6.742 5.926 3.569 0.2774 -0.0902 0.3432 29087TIP3 H143835 6.797 5.866 3.519 3.5117 0.3421 2.9936 29087TIP3 H243836 6.697 5.870 3.632 0.3395 -0.1162 0.3645 29088TIP3 OH243837 7.224 6.597 2.910 0.3599 -0.1497 -0.2553 29088TIP3 H143838 7.258 6.614 2.998 -1.2019 0.7107 0.2365 29088TIP3 H243839 7.152 6.535 2.923 1.0417 -1.1648 -1.1324 29089TIP3 OH243840 2.336 4.016 2.402 -0.1658 -0.0542 -0.2421 29089TIP3 H143841 2.375 4.043 2.485 0.8238 -0.2908 -0.6143 29089TIP3 H243842 2.342 3.921 2.402 -0.7816 -0.0997 -0.2984 29090TIP3 OH243843 7.257 6.221 4.042 0.0163 -0.0650 0.5857 29090TIP3 H143844 7.175 6.173 4.027 -0.4167 0.7323 0.3811 29090TIP3 H243845 7.253 6.296 3.983 0.7197 0.1943 0.8561 29091TIP3 OH243846 11.192 2.151 1.912 0.2086 -0.1449 0.2280 29091TIP3 H143847 11.211 2.088 1.842 0.8562 2.0978 -1.7182 29091TIP3 H243848 11.113 2.116 1.954 -0.8025 -1.0847 -2.2651 29092TIP3 OH243849 0.487 2.112 4.044 0.2203 -0.4622 -0.2688 29092TIP3 H143850 0.435 2.135 4.121 -1.4332 -1.4407 -1.0242 29092TIP3 H243851 0.422 2.102 3.974 1.0929 -4.0058 -0.7542 29093TIP3 OH243852 3.532 8.563 1.729 -0.0266 -1.1620 -0.9350 29093TIP3 H143853 3.497 8.495 1.672 -0.5985 0.1567 -2.2069 29093TIP3 H243854 3.469 8.635 1.723 0.8058 -0.3212 -0.0087 29094TIP3 OH243855 11.559 4.695 0.381 0.1807 0.6249 0.5395 29094TIP3 H143856 11.605 4.778 0.396 1.8219 -0.2680 0.7192 29094TIP3 H243857 11.487 4.717 0.322 2.8389 1.5696 -2.6280 29095TIP3 OH243858 9.437 6.253 2.395 -0.3525 0.7146 0.9419 29095TIP3 H143859 9.374 6.279 2.328 0.2560 0.7038 0.3590 29095TIP3 H243860 9.394 6.180 2.441 0.5124 -1.5998 -1.6162 29096TIP3 OH243861 0.266 5.551 0.846 0.1345 0.2091 -0.1719 29096TIP3 H143862 0.179 5.590 0.834 -0.5417 -1.1729 0.0048 29096TIP3 H243863 0.252 5.457 0.834 1.2724 -0.2413 1.6220 29097TIP3 OH243864 1.033 7.177 3.764 0.5963 0.4373 0.1773 29097TIP3 H143865 1.009 7.095 3.807 0.1326 0.4416 -0.0616 29097TIP3 H243866 1.116 7.158 3.721 0.8106 0.2823 0.6508 29098TIP3 OH243867 11.357 10.746 4.605 0.0094 -0.5469 0.3198 29098TIP3 H143868 11.376 10.778 4.693 0.7018 -0.0490 -0.0002 29098TIP3 H243869 11.273 10.701 4.613 -0.1366 -0.1357 1.1417 29099TIP3 OH243870 0.319 4.998 2.138 -0.1021 -0.5305 0.8035 29099TIP3 H143871 0.351 5.087 2.151 -0.9338 0.0372 -0.8154 29099TIP3 H243872 0.398 4.945 2.126 0.3581 0.2313 0.4143 29100TIP3 OH243873 5.131 10.326 12.044 -0.1879 -0.1855 0.1466 29100TIP3 H143874 5.056 10.340 12.102 0.6838 -1.5255 1.6733 29100TIP3 H243875 5.183 10.405 12.054 -0.0992 -0.3531 1.1631 29101TIP3 OH243876 4.498 2.992 12.335 1.2457 0.0132 -0.0730 29101TIP3 H143877 4.524 3.082 12.319 -0.9645 0.4941 -1.4232 29101TIP3 H243878 4.450 2.995 12.418 1.4776 0.0160 0.0605 29102TIP3 OH243879 5.840 11.473 12.534 0.1272 -0.0442 -0.6016 29102TIP3 H143880 5.779 11.434 12.472 1.1511 -2.3173 -0.2874 29102TIP3 H243881 5.918 11.492 12.482 0.1220 0.3323 -0.4769 29103TIP3 OH243882 4.895 1.293 0.511 0.1992 -0.3841 0.4898 29103TIP3 H143883 4.920 1.211 0.555 -0.3054 -0.6261 0.3307 29103TIP3 H243884 4.961 1.356 0.539 0.4807 -0.7976 0.7717 29104TIP3 OH243885 5.413 6.516 4.136 -0.1473 0.0960 0.2284 29104TIP3 H143886 5.502 6.493 4.108 0.1310 -0.6966 1.6557 29104TIP3 H243887 5.421 6.606 4.169 -0.2349 0.6001 -1.0444 29105TIP3 OH243888 7.444 1.478 3.028 -0.4322 0.3926 0.3070 29105TIP3 H143889 7.484 1.475 3.115 -0.4308 0.4252 0.3076 29105TIP3 H243890 7.405 1.392 3.016 1.1760 -0.2761 -0.4144 29106TIP3 OH243891 0.236 0.934 12.773 0.2407 -0.5214 -0.4698 29106TIP3 H143892 0.153 0.887 12.779 0.2674 -0.4855 0.2357 29106TIP3 H243893 0.267 0.939 12.863 1.4858 -1.3791 -0.8197 29107TIP3 OH243894 3.490 0.151 2.582 -0.0454 0.4579 -0.0493 29107TIP3 H143895 3.583 0.174 2.584 0.0133 0.1930 1.4824 29107TIP3 H243896 3.448 0.212 2.643 -0.7044 -0.0539 0.0308 29108TIP3 OH243897 6.606 3.060 13.116 -0.5569 -0.5054 0.2243 29108TIP3 H143898 6.535 3.026 13.170 -2.0846 0.4027 -1.1001 29108TIP3 H243899 6.561 3.100 13.041 1.4378 -3.0145 -2.5374 29109TIP3 OH243900 3.910 9.344 2.620 -0.0272 -0.0021 -0.9302 29109TIP3 H143901 3.965 9.362 2.543 -0.6947 -0.9858 -1.6632 29109TIP3 H243902 3.877 9.255 2.605 -0.1149 -0.2373 0.5433 29110TIP3 OH243903 0.642 1.541 2.176 -0.8266 -0.6728 -0.0655 29110TIP3 H143904 0.605 1.472 2.120 -0.9271 -0.8138 0.1717 29110TIP3 H243905 0.569 1.566 2.233 -0.2892 -1.6767 1.1161 29111TIP3 OH243906 3.033 9.575 3.745 -0.7329 0.0155 0.1652 29111TIP3 H143907 3.044 9.558 3.652 -0.0217 0.3662 0.1819 29111TIP3 H243908 3.115 9.545 3.785 -1.0258 -0.1183 0.6767 29112TIP3 OH243909 4.900 9.509 3.828 0.4111 0.4348 -0.4110 29112TIP3 H143910 4.839 9.562 3.879 1.7118 0.3541 1.3350 29112TIP3 H243911 4.976 9.497 3.886 1.7956 -0.0517 -2.2234 29113TIP3 OH243912 7.473 5.850 10.429 -0.0863 1.0639 -0.3558 29113TIP3 H143913 7.542 5.848 10.495 0.4417 -0.6762 -0.9086 29113TIP3 H243914 7.392 5.865 10.478 0.4306 0.9120 0.5503 29114TIP3 OH243915 7.116 5.755 11.210 -0.6313 -0.9178 0.5141 29114TIP3 H143916 7.110 5.668 11.171 0.4581 -0.7130 -0.1461 29114TIP3 H243917 7.209 5.779 11.202 -0.6817 -0.1879 1.7623 29115TIP3 OH243918 0.963 6.933 4.242 0.2456 0.2292 0.2506 29115TIP3 H143919 0.876 6.895 4.253 -0.7322 1.5089 -2.1914 29115TIP3 H243920 0.949 7.027 4.254 1.4254 0.3972 0.3756 29116TIP3 OH243921 7.811 4.547 2.425 0.2136 -0.3032 -1.0018 29116TIP3 H143922 7.894 4.566 2.381 0.5211 0.3527 -0.1646 29116TIP3 H243923 7.763 4.493 2.363 1.5478 -1.2966 -1.2181 29117TIP3 OH243924 0.464 2.506 3.846 0.1595 0.3649 0.9164 29117TIP3 H143925 0.422 2.424 3.870 -0.9062 1.0672 1.5527 29117TIP3 H243926 0.413 2.538 3.771 1.2630 -0.0691 -0.0674 29118TIP3 OH243927 0.229 5.486 3.946 0.0686 -0.6298 -0.5307 29118TIP3 H143928 0.282 5.519 4.018 -1.0483 -1.7426 0.8525 29118TIP3 H243929 0.289 5.480 3.872 1.6266 -0.9831 0.7319 29119TIP3 OH243930 8.633 8.122 11.065 0.3623 1.1534 0.3496 29119TIP3 H143931 8.622 8.118 10.970 -1.9693 -3.1991 0.5744 29119TIP3 H243932 8.727 8.107 11.079 0.4033 -0.4784 -1.2772 29120TIP3 OH243933 5.326 6.995 3.573 -0.1845 -0.4132 0.0038 29120TIP3 H143934 5.321 6.944 3.492 -1.3407 0.4971 -0.5181 29120TIP3 H243935 5.295 6.935 3.641 0.1838 -0.9763 -0.3085 29121TIP3 OH243936 2.612 2.938 10.925 -0.1638 -0.3692 0.1318 29121TIP3 H143937 2.519 2.958 10.927 -0.8910 -3.3244 1.0687 29121TIP3 H243938 2.644 2.961 11.012 -0.1970 -0.0946 0.0714 29122TIP3 OH243939 5.469 0.346 13.290 -0.0503 -0.2877 -0.1030 29122TIP3 H143940 5.430 0.414 13.345 0.5896 0.2337 -0.2924 29122TIP3 H243941 5.399 0.281 13.281 -0.4403 0.0078 0.6457 29123TIP3 OH243942 6.127 11.297 3.961 0.1826 0.6338 0.2752 29123TIP3 H143943 6.163 11.345 4.036 0.9647 -2.4417 2.0539 29123TIP3 H243944 6.042 11.265 3.992 -0.3488 0.9039 -0.8716 29124TIP3 OH243945 9.418 2.518 1.069 -0.0508 0.4637 0.1366 29124TIP3 H143946 9.446 2.543 0.981 -0.4897 -0.1045 -0.1743 29124TIP3 H243947 9.351 2.583 1.092 -1.4714 -0.6032 -0.8280 29125TIP3 OH243948 1.005 9.838 11.545 -0.4490 0.6347 -0.0921 29125TIP3 H143949 0.967 9.893 11.476 -0.0006 0.6648 -0.3190 29125TIP3 H243950 0.941 9.841 11.616 -0.0631 2.0933 0.2169 29126TIP3 OH243951 3.125 1.646 10.366 0.8331 0.5541 0.1965 29126TIP3 H143952 3.146 1.737 10.387 1.6507 0.3549 0.3030 29126TIP3 H243953 3.110 1.646 10.272 0.4211 0.8685 0.2592 29127TIP3 OH243954 6.005 10.329 3.969 0.0293 -0.3084 0.6907 29127TIP3 H143955 5.974 10.403 4.022 -2.3464 -0.9676 0.3377 29127TIP3 H243956 6.045 10.371 3.892 0.3035 0.6060 1.3082 29128TIP3 OH243957 6.977 1.203 11.110 0.1859 0.2081 0.3697 29128TIP3 H143958 6.957 1.278 11.166 -0.9222 -0.9898 1.6751 29128TIP3 H243959 6.891 1.166 11.090 0.7607 -1.4321 0.8119 29129TIP3 OH243960 9.679 2.232 1.387 0.8024 -0.0227 0.0638 29129TIP3 H143961 9.755 2.280 1.420 1.9877 -1.3514 -0.6135 29129TIP3 H243962 9.661 2.167 1.455 0.1871 0.3321 0.2571 29130TIP3 OH243963 2.810 1.048 11.832 -0.7821 -0.2636 -0.0433 29130TIP3 H143964 2.733 1.083 11.877 -1.0521 -0.1681 -0.5697 29130TIP3 H243965 2.774 0.997 11.760 -0.3599 -0.6367 0.0053 29131TIP3 OH243966 7.376 5.763 9.986 -1.3524 -0.2611 0.2985 29131TIP3 H143967 7.376 5.777 10.081 0.1019 1.6145 0.0893 29131TIP3 H243968 7.468 5.775 9.961 -1.9805 1.1760 -1.5556 29132TIP3 OH243969 11.602 8.035 2.774 0.1299 0.0207 0.1804 29132TIP3 H143970 11.696 8.055 2.772 0.1806 -0.1046 0.9266 29132TIP3 H243971 11.576 8.031 2.682 0.8601 0.0395 -0.0322 29133TIP3 OH243972 7.477 3.250 1.324 0.2115 0.7977 0.5522 29133TIP3 H143973 7.397 3.302 1.319 -1.8113 -1.8900 2.0428 29133TIP3 H243974 7.495 3.241 1.417 2.2516 1.2461 0.2509 29134TIP3 OH243975 10.988 6.087 13.202 -0.6364 -0.0140 0.6009 29134TIP3 H143976 10.911 6.141 13.216 -1.1750 -1.0304 1.6938 29134TIP3 H243977 10.964 6.000 13.234 0.9635 -0.3470 1.0285 29135TIP3 OH243978 3.352 3.946 2.538 0.0165 -0.5568 0.2249 29135TIP3 H143979 3.413 3.877 2.563 -1.2076 -0.5613 3.8063 29135TIP3 H243980 3.387 4.025 2.579 -1.2230 -0.1473 0.5333 29136TIP3 OH243981 5.521 8.649 3.498 -0.4369 -0.4406 -0.0619 29136TIP3 H143982 5.428 8.632 3.487 -0.6591 1.3262 -1.3092 29136TIP3 H243983 5.541 8.716 3.434 1.7067 -0.7357 0.2168 29137TIP3 OH243984 0.538 11.149 9.277 -0.5338 0.9297 0.0139 29137TIP3 H143985 0.448 11.180 9.291 -1.0741 -1.1113 1.4456 29137TIP3 H243986 0.581 11.163 9.361 -0.3072 -0.5301 0.1583 29138TIP3 OH243987 3.526 0.297 9.055 -0.0061 0.3897 0.2512 29138TIP3 H143988 3.452 0.357 9.043 -1.1771 -0.5194 2.5365 29138TIP3 H243989 3.525 0.242 8.977 0.3085 2.4148 -1.2890 29139TIP3 OH243990 9.100 2.122 3.672 -0.0565 0.2898 -0.4725 29139TIP3 H143991 9.087 2.049 3.610 -0.2889 0.7788 -1.0057 29139TIP3 H243992 9.030 2.112 3.735 -0.0309 -0.0064 -0.4885 29140TIP3 OH243993 5.726 6.550 2.118 0.2995 0.2622 0.3209 29140TIP3 H143994 5.760 6.497 2.190 -0.0453 -1.7446 -0.9001 29140TIP3 H243995 5.640 6.579 2.147 0.0755 -0.6983 0.6465 29141TIP3 OH243996 10.275 7.938 9.961 -0.4108 0.6831 0.2687 29141TIP3 H143997 10.339 7.961 10.028 -0.1193 0.9419 -0.0914 29141TIP3 H243998 10.224 8.018 9.947 -0.5405 0.5993 0.2537 29142TIP3 OH243999 3.173 5.209 13.578 0.0232 -0.3484 0.7289 29142TIP3 H144000 3.086 5.221 13.540 -0.2524 -1.6616 0.9177 29142TIP3 H244001 3.231 5.259 13.521 -0.6556 -0.6825 -0.2773 29143TIP3 OH244002 9.018 3.739 1.497 -0.1021 0.4085 -0.3254 29143TIP3 H144003 9.029 3.800 1.571 0.4763 0.3641 -0.3710 29143TIP3 H244004 9.094 3.755 1.442 -0.7430 0.7297 -1.1317 29144TIP3 OH244005 3.547 3.407 2.783 0.0201 0.5865 -0.2395 29144TIP3 H144006 3.590 3.492 2.788 -1.2873 1.3200 -0.7868 29144TIP3 H244007 3.555 3.381 2.692 0.6851 -0.0389 -0.0105 29145TIP3 OH244008 4.806 0.529 2.410 -0.0576 -0.7343 0.9736 29145TIP3 H144009 4.716 0.498 2.405 -0.3528 0.2347 -0.4038 29145TIP3 H244010 4.799 0.624 2.400 1.1435 -0.6942 0.3959 29146TIP3 OH244011 1.105 1.057 11.227 0.4445 -0.6041 0.1110 29146TIP3 H144012 1.166 1.130 11.238 -1.2761 0.8150 0.5033 29146TIP3 H244013 1.067 1.069 11.140 0.2970 -1.1710 0.0889 29147TIP3 OH244014 0.577 9.437 0.427 -0.1314 -0.3487 0.1507 29147TIP3 H144015 0.566 9.532 0.439 0.3621 -0.3801 0.9706 29147TIP3 H244016 0.548 9.420 0.338 1.2441 0.8282 -0.5694 29148TIP3 OH244017 5.999 10.679 1.830 0.5030 -0.6628 0.6027 29148TIP3 H144018 5.932 10.655 1.766 0.3508 0.6236 0.2507 29148TIP3 H244019 5.970 10.764 1.864 1.5581 -0.4513 1.0050 29149TIP3 OH244020 9.582 4.421 4.165 0.0744 -0.7850 0.4177 29149TIP3 H144021 9.675 4.401 4.157 1.2469 2.2145 3.7034 29149TIP3 H244022 9.547 4.351 4.219 -0.0185 -2.6275 -1.8743 29150TIP3 OH244023 10.724 8.898 4.469 -0.0009 0.5077 0.0202 29150TIP3 H144024 10.658 8.838 4.434 0.4348 -0.9197 1.5581 29150TIP3 H244025 10.736 8.872 4.560 2.1144 1.2445 0.0122 29151TIP3 OH244026 1.889 5.267 11.743 0.2684 0.1041 -0.1450 29151TIP3 H144027 1.955 5.235 11.681 1.4763 -0.9066 1.5629 29151TIP3 H244028 1.817 5.297 11.688 1.7192 0.3005 -2.0681 29152TIP3 OH244029 8.084 6.967 3.559 -0.6017 -0.0760 -0.1618 29152TIP3 H144030 8.156 6.953 3.620 0.0070 1.9736 -0.3342 29152TIP3 H244031 8.011 6.994 3.613 -0.3857 0.6531 -0.2239 29153TIP3 OH244032 4.460 2.473 2.541 0.5724 0.2537 0.3848 29153TIP3 H144033 4.538 2.480 2.486 0.9148 -2.4567 0.4140 29153TIP3 H244034 4.488 2.422 2.616 -0.6605 1.3113 1.6157 29154TIP3 OH244035 8.863 6.507 3.911 -0.1492 -0.1878 0.1757 29154TIP3 H144036 8.906 6.522 3.827 -1.5239 1.3342 -0.3153 29154TIP3 H244037 8.923 6.544 3.976 -1.4369 3.9223 -0.6637 29155TIP3 OH244038 5.410 10.589 4.193 -0.0154 -0.2987 -0.6535 29155TIP3 H144039 5.468 10.614 4.265 0.7004 -1.0837 -0.9428 29155TIP3 H244040 5.322 10.594 4.230 0.1495 1.5683 -0.3947 29156TIP3 OH244041 8.151 0.667 3.231 -0.0424 -0.5792 -0.0831 29156TIP3 H144042 8.148 0.665 3.135 1.9434 -2.3563 -0.1726 29156TIP3 H244043 8.072 0.621 3.258 -0.5719 -0.1559 -0.8445 29157TIP3 OH244044 5.610 7.510 11.185 0.1725 -0.4804 -0.5361 29157TIP3 H144045 5.635 7.418 11.195 -1.1514 -0.9255 -1.1375 29157TIP3 H244046 5.589 7.538 11.274 0.3013 -0.8477 -0.3855 29158TIP3 OH244047 7.352 9.253 4.342 0.3531 0.1161 -0.0963 29158TIP3 H144048 7.401 9.174 4.322 1.6691 0.2259 2.3336 29158TIP3 H244049 7.272 9.222 4.384 -0.3421 0.0454 -1.4075 29159TIP3 OH244050 7.384 2.100 4.294 -0.6214 0.4827 0.0260 29159TIP3 H144051 7.392 2.193 4.273 -1.4057 0.2050 -1.6121 29159TIP3 H244052 7.352 2.099 4.384 -0.6417 1.7994 0.0549 29160TIP3 OH244053 9.850 11.020 0.274 0.0993 0.5274 -0.4441 29160TIP3 H144054 9.815 10.972 0.350 -2.8597 0.0455 -1.9508 29160TIP3 H244055 9.906 11.087 0.312 -0.8728 0.0112 2.1501 29161TIP3 OH244056 4.945 10.757 9.877 -0.1377 0.0426 0.6040 29161TIP3 H144057 5.002 10.833 9.868 -0.1939 -0.0865 -1.0245 29161TIP3 H244058 5.004 10.684 9.893 0.0992 0.0329 -0.3089 29162TIP3 OH244059 9.902 5.182 1.193 0.4893 -0.7610 0.3039 29162TIP3 H144060 9.963 5.133 1.247 2.2996 2.4280 1.4350 29162TIP3 H244061 9.843 5.226 1.255 0.9133 0.8861 -0.3997 29163TIP3 OH244062 9.826 7.141 2.354 -0.4607 0.0588 -0.6334 29163TIP3 H144063 9.889 7.079 2.317 0.2671 0.7486 -0.5858 29163TIP3 H244064 9.769 7.164 2.280 -1.1469 -1.1176 -0.5112 29164TIP3 OH244065 0.826 1.257 12.872 -0.2086 -0.6302 -0.4916 29164TIP3 H144066 0.839 1.197 12.945 -0.3674 -0.7184 -0.5347 29164TIP3 H244067 0.837 1.202 12.794 -0.7789 -0.6964 -0.5280 29165TIP3 OH244068 7.603 4.850 12.164 -0.0411 0.1125 0.2838 29165TIP3 H144069 7.541 4.877 12.232 -0.2777 -0.9557 0.5027 29165TIP3 H244070 7.612 4.928 12.109 0.6053 1.1735 1.8447 29166TIP3 OH244071 5.720 4.769 4.791 -0.2552 0.2966 -0.0899 29166TIP3 H144072 5.702 4.852 4.748 -2.1803 -0.1474 -0.2170 29166TIP3 H244073 5.689 4.781 4.881 -2.3252 -0.8348 -0.5979 29167TIP3 OH244074 3.666 5.102 13.191 0.4008 -0.5367 0.3223 29167TIP3 H144075 3.677 5.046 13.114 -0.2333 -0.6508 0.3144 29167TIP3 H244076 3.689 5.190 13.160 -2.0567 -0.1676 -0.6262 29168TIP3 OH244077 1.350 3.144 10.299 0.2259 0.4179 -0.3616 29168TIP3 H144078 1.294 3.193 10.238 -0.4381 -0.3408 -0.3683 29168TIP3 H244079 1.289 3.107 10.363 0.7863 0.1044 -0.0081 29169TIP3 OH244080 8.020 1.105 0.019 -0.0220 -0.3540 -0.6801 29169TIP3 H144081 8.060 1.143 0.097 -2.9970 -1.0104 1.3322 29169TIP3 H244082 7.982 1.180 -0.027 1.1474 -0.0504 -1.2065 29170TIP3 OH244083 11.130 2.100 12.588 -0.1415 -1.0828 -0.4882 29170TIP3 H144084 11.177 2.061 12.662 -1.7983 0.1542 1.2918 29170TIP3 H244085 11.130 2.193 12.606 -1.5799 -0.8631 -1.4740 29171TIP3 OH244086 11.446 4.165 11.852 -0.1111 -0.3579 -0.1571 29171TIP3 H144087 11.469 4.257 11.838 -1.6309 0.2208 0.8967 29171TIP3 H244088 11.520 4.128 11.900 0.9484 0.0352 -1.4317 29172TIP3 OH244089 7.048 7.086 12.528 -0.3006 -0.1329 0.4269 29172TIP3 H144090 7.124 7.071 12.472 0.2688 1.2268 0.7838 29172TIP3 H244091 6.976 7.042 12.483 0.4071 -0.2058 -0.6762 29173TIP3 OH244092 8.305 4.137 4.415 -0.2104 -0.4261 0.1232 29173TIP3 H144093 8.338 4.079 4.484 1.2119 0.9010 0.5974 29173TIP3 H244094 8.376 4.199 4.400 -1.2836 0.5347 -1.1358 29174TIP3 OH244095 8.805 9.247 1.958 0.2222 -0.3228 -0.7305 29174TIP3 H144096 8.787 9.268 1.867 -1.3883 1.0156 -0.1773 29174TIP3 H244097 8.823 9.332 1.999 1.5832 -0.9667 0.0888 29175TIP3 OH244098 3.468 10.819 13.034 -0.1053 0.0385 -0.4643 29175TIP3 H144099 3.451 10.864 13.117 -2.4754 1.4238 -1.5793 29175TIP3 H244100 3.553 10.853 13.005 0.5208 -0.1050 1.1401 29176TIP3 OH244101 1.504 11.141 2.902 0.2293 0.5374 -0.1948 29176TIP3 H144102 1.423 11.169 2.859 -0.7845 -1.3910 0.3480 29176TIP3 H244103 1.569 11.204 2.872 -1.0705 1.0728 -2.1279 29177TIP3 OH244104 11.524 11.410 12.970 -0.3505 -0.1769 -0.0405 29177TIP3 H144105 11.451 11.467 12.991 0.1548 0.1695 0.8305 29177TIP3 H244106 11.588 11.426 13.040 0.0382 -1.3778 -0.0972 29178TIP3 OH244107 5.513 2.101 12.033 0.3845 -0.6202 -0.1959 29178TIP3 H144108 5.514 2.063 11.945 -0.6675 -2.5250 0.5665 29178TIP3 H244109 5.429 2.148 12.038 0.8570 0.2796 -0.5001 29179TIP3 OH244110 4.905 2.089 8.684 -0.1556 0.3475 -0.2062 29179TIP3 H144111 4.870 2.000 8.676 -0.9289 0.4948 1.2333 29179TIP3 H244112 4.829 2.145 8.668 0.4877 0.8064 -1.8976 29180TIP3 OH244113 8.003 4.801 3.220 -0.2760 -0.1469 -0.0471 29180TIP3 H144114 8.082 4.762 3.257 -0.2153 1.1687 1.2789 29180TIP3 H244115 7.979 4.871 3.281 -2.6836 -0.7328 -0.2262 29181TIP3 OH244116 5.344 5.077 4.375 0.4373 0.1513 0.2811 29181TIP3 H144117 5.411 5.017 4.344 0.8088 0.7241 -0.0436 29181TIP3 H244118 5.262 5.039 4.345 0.7295 0.2313 -0.6466 29182TIP3 OH244119 10.607 5.197 3.569 0.1520 0.6372 -0.2859 29182TIP3 H144120 10.686 5.238 3.534 -0.7043 1.5311 -1.2172 29182TIP3 H244121 10.628 5.180 3.661 1.9764 -0.5652 -0.8741 29183TIP3 OH244122 8.780 1.046 0.376 -0.4212 -0.0329 -0.7710 29183TIP3 H144123 8.777 1.111 0.446 0.5841 2.3809 -2.7918 29183TIP3 H244124 8.692 1.008 0.375 -1.7581 2.7423 -0.6710 29184TIP3 OH244125 7.813 1.384 13.169 0.2423 0.0597 0.4218 29184TIP3 H144126 7.752 1.459 13.174 -1.5208 -1.3059 0.3638 29184TIP3 H244127 7.788 1.339 13.088 0.6992 -1.0607 0.8878 29185TIP3 OH244128 5.042 8.981 0.603 -0.3486 -0.5328 0.9747 29185TIP3 H144129 5.055 8.998 0.510 1.2952 0.3829 1.3305 29185TIP3 H244130 5.038 8.885 0.609 -0.3943 -0.6068 -0.0218 29186TIP3 OH244131 8.189 6.769 3.136 0.3334 -0.3679 -0.5971 29186TIP3 H144132 8.143 6.753 3.218 2.2192 -1.5073 0.2955 29186TIP3 H244133 8.187 6.864 3.125 0.7161 -0.1233 1.2033 29187TIP3 OH244134 8.705 3.157 10.868 0.3148 -0.8211 0.5524 29187TIP3 H144135 8.678 3.183 10.780 1.1079 -0.5381 0.3835 29187TIP3 H244136 8.775 3.218 10.891 1.8975 -2.4844 0.3412 29188TIP3 OH244137 11.066 6.369 12.225 -0.2402 -0.0420 0.7008 29188TIP3 H144138 11.051 6.351 12.318 -0.4697 0.1964 0.7132 29188TIP3 H244139 10.999 6.433 12.202 0.4682 0.6842 0.6214 29189TIP3 OH244140 11.356 9.980 2.580 0.3235 0.0144 0.7591 29189TIP3 H144141 11.278 10.000 2.632 -1.1097 -0.1399 -1.1969 29189TIP3 H244142 11.344 9.888 2.555 -0.1507 0.6226 -1.5031 29190TIP3 OH244143 2.056 3.186 3.731 0.0959 -0.0319 -0.6960 29190TIP3 H144144 2.085 3.113 3.784 1.5489 2.2428 1.8715 29190TIP3 H244145 1.960 3.184 3.737 0.1953 -0.4282 1.2270 29191TIP3 OH244146 8.184 10.035 10.842 0.8737 0.2328 0.2640 29191TIP3 H144147 8.201 10.106 10.780 -0.0586 0.3610 0.1348 29191TIP3 H244148 8.267 10.021 10.887 1.5534 0.1777 -0.9698 29192TIP3 OH244149 6.318 4.875 2.657 -0.1952 -0.5335 0.5506 29192TIP3 H144150 6.346 4.800 2.710 0.0292 -1.0630 -0.3067 29192TIP3 H244151 6.234 4.900 2.695 -0.6537 -1.7106 0.3668 29193TIP3 OH244152 4.820 9.306 2.058 -0.3635 -0.1321 -0.1878 29193TIP3 H144153 4.866 9.354 1.989 2.7269 -1.3804 0.8294 29193TIP3 H244154 4.889 9.273 2.116 -2.6189 -1.5871 1.9286 29194TIP3 OH244155 9.016 2.233 10.721 0.3279 -0.4913 -0.8266 29194TIP3 H144156 9.077 2.179 10.771 -0.0637 0.6401 0.9592 29194TIP3 H244157 9.034 2.323 10.750 -2.8401 -0.1892 0.5930 29195TIP3 OH244158 5.552 0.094 2.160 -0.1965 -0.0172 -0.0391 29195TIP3 H144159 5.473 0.147 2.170 0.8235 1.9157 -1.5770 29195TIP3 H244160 5.554 0.039 2.238 -2.9081 0.0371 0.1597 29196TIP3 OH244161 2.764 4.635 2.645 0.3472 -0.2821 0.3101 29196TIP3 H144162 2.753 4.667 2.735 -0.6342 2.4436 -0.6766 29196TIP3 H244163 2.677 4.607 2.619 0.3468 0.1683 -0.1930 29197TIP3 OH244164 4.896 8.806 11.159 0.2862 1.0302 -0.2210 29197TIP3 H144165 4.830 8.739 11.145 0.7597 0.7146 -1.0077 29197TIP3 H244166 4.884 8.867 11.087 0.2098 1.5058 0.1896 29198TIP3 OH244167 0.723 5.156 5.261 -0.4907 0.2688 0.0782 29198TIP3 H144168 0.811 5.118 5.261 -1.0688 -1.1670 0.7760 29198TIP3 H244169 0.735 5.247 5.288 0.9278 0.5250 -1.3245 29199TIP3 OH244170 10.890 5.675 2.148 0.3946 -0.8284 -0.0031 29199TIP3 H144171 10.920 5.641 2.064 4.0428 0.3435 0.6419 29199TIP3 H244172 10.888 5.598 2.205 -0.0411 -1.2844 -0.6138 29200TIP3 OH244173 10.702 8.361 3.484 -0.4715 0.6227 0.2585 29200TIP3 H144174 10.686 8.341 3.392 -0.7776 -0.4764 0.5370 29200TIP3 H244175 10.743 8.282 3.519 1.9439 1.8927 0.5146 29201TIP3 OH244176 11.382 1.457 12.939 -0.6359 0.1632 0.6498 29201TIP3 H144177 11.425 1.481 12.858 -0.3189 0.6465 0.9556 29201TIP3 H244178 11.316 1.393 12.913 -0.2153 -0.0504 0.0809 29202TIP3 OH244179 4.278 10.427 9.807 -0.4174 -0.1146 0.0784 29202TIP3 H144180 4.348 10.492 9.809 1.2638 -1.7755 -1.6185 29202TIP3 H244181 4.212 10.465 9.749 0.8713 -0.1709 -1.4786 29203TIP3 OH244182 2.887 7.144 4.125 0.4833 -0.0931 0.0628 29203TIP3 H144183 2.853 7.226 4.161 1.7259 -0.0017 1.1343 29203TIP3 H244184 2.841 7.133 4.042 0.3638 1.7549 -0.1681 29204TIP3 OH244185 11.075 7.166 1.575 -0.2054 -0.4270 -0.5313 29204TIP3 H144186 11.097 7.104 1.645 1.4204 0.5045 -0.1561 29204TIP3 H244187 10.997 7.130 1.534 0.5572 -2.5985 -0.1932 29205TIP3 OH244188 10.605 1.204 0.954 -0.2025 -0.0849 -0.1350 29205TIP3 H144189 10.533 1.214 1.015 -0.3868 0.7240 -0.4791 29205TIP3 H244190 10.667 1.146 0.999 -0.5932 0.0409 0.5737 29206TIP3 OH244191 1.385 1.679 2.166 -0.0277 -0.5379 -0.2646 29206TIP3 H144192 1.445 1.742 2.206 1.0553 -1.5822 -0.2005 29206TIP3 H244193 1.354 1.625 2.239 -0.4791 -0.4730 -0.4039 29207TIP3 OH244194 9.312 3.250 2.892 0.3980 0.0142 0.1503 29207TIP3 H144195 9.246 3.264 2.824 -0.2756 0.2585 0.8389 29207TIP3 H244196 9.350 3.336 2.906 0.3017 0.0317 0.3107 29208TIP3 OH244197 10.666 1.493 0.937 -0.1050 -0.1702 0.1089 29208TIP3 H144198 10.626 1.408 0.919 -0.8928 -0.1169 1.4719 29208TIP3 H244199 10.702 1.485 1.025 0.1758 0.7808 0.0949 29209TIP3 OH244200 4.744 10.785 1.574 0.1574 -0.2435 -0.0720 29209TIP3 H144201 4.761 10.714 1.636 1.3590 1.4384 1.6259 29209TIP3 H244202 4.826 10.833 1.569 -1.3949 2.7368 1.1255 29210TIP3 OH244203 9.968 9.250 2.916 -0.2965 -0.2867 -0.1535 29210TIP3 H144204 9.887 9.282 2.876 0.7506 1.7539 -0.8095 29210TIP3 H244205 9.943 9.170 2.961 -2.7680 0.4775 -0.0152 29211TIP3 OH244206 10.746 6.514 11.316 -0.3819 0.7713 -0.3272 29211TIP3 H144207 10.745 6.472 11.230 -0.8659 -0.9121 0.4503 29211TIP3 H244208 10.832 6.494 11.351 -0.4183 0.9027 -0.1612 29212TIP3 OH244209 0.295 5.523 4.512 0.2485 0.0058 -0.2310 29212TIP3 H144210 0.251 5.444 4.541 0.2090 0.1812 0.1873 29212TIP3 H244211 0.387 5.499 4.504 0.0630 -0.4218 -1.3148 29213TIP3 OH244212 7.703 2.789 12.183 -0.6398 0.2819 -0.6486 29213TIP3 H144213 7.785 2.832 12.159 0.4617 -0.7843 0.9828 29213TIP3 H244214 7.702 2.708 12.132 -0.3516 0.0034 -0.2225 29214TIP3 OH244215 10.244 2.750 2.611 -0.3145 0.3448 -0.1359 29214TIP3 H144216 10.244 2.671 2.666 0.0032 0.9712 0.7811 29214TIP3 H244217 10.309 2.731 2.543 0.2233 0.0459 0.4459 29215TIP3 OH244218 1.526 2.859 4.411 0.0271 -0.2404 0.4142 29215TIP3 H144219 1.558 2.916 4.481 0.0728 -1.1249 1.1321 29215TIP3 H244220 1.444 2.899 4.384 0.2153 0.3465 0.6849 29216TIP3 OH244221 11.415 8.196 2.948 0.1418 -0.2534 0.3305 29216TIP3 H144222 11.348 8.229 2.888 0.9685 1.3433 0.2276 29216TIP3 H244223 11.481 8.157 2.890 -0.9602 -2.4724 0.4643 29217TIP3 OH244224 11.285 1.659 9.749 -0.0252 0.0802 0.3259 29217TIP3 H144225 11.205 1.625 9.709 0.0082 0.1315 0.2166 29217TIP3 H244226 11.279 1.632 9.841 -0.0519 -0.1258 0.2641 29218TIP3 OH244227 4.522 4.658 11.881 -0.3512 -0.2179 -0.1570 29218TIP3 H144228 4.497 4.632 11.970 -1.0457 1.0744 0.0533 29218TIP3 H244229 4.602 4.609 11.863 1.1282 1.2151 2.0806 29219TIP3 OH244230 8.677 7.676 4.299 -0.0664 0.2690 -0.6586 29219TIP3 H144231 8.702 7.734 4.371 -0.1565 -2.2951 1.6028 29219TIP3 H244232 8.746 7.689 4.234 0.4377 2.1339 0.1613 29220TIP3 OH244233 7.236 5.599 10.313 0.4814 -0.0460 -0.2300 29220TIP3 H144234 7.166 5.536 10.328 1.2819 -0.6177 1.3639 29220TIP3 H244235 7.208 5.648 10.236 -0.7533 -1.5081 -0.7610 29221TIP3 OH244236 8.916 4.600 10.124 -0.6657 0.6446 0.1414 29221TIP3 H144237 8.915 4.607 10.028 -0.3387 1.3587 0.1851 29221TIP3 H244238 8.831 4.564 10.146 -0.2831 -0.7063 -0.5031 29222TIP3 OH244239 5.411 7.723 10.355 -0.2471 -0.1126 -0.2521 29222TIP3 H144240 5.362 7.767 10.285 -0.0095 -0.1699 -0.4560 29222TIP3 H244241 5.359 7.644 10.375 0.2211 -0.6505 -1.0980 29223TIP3 OH244242 10.843 5.884 2.335 -0.1268 0.3250 0.1125 29223TIP3 H144243 10.857 5.954 2.272 0.7894 0.3088 0.2726 29223TIP3 H244244 10.867 5.804 2.288 -0.1739 0.2352 0.2388 29224TIP3 OH244245 0.312 6.112 2.267 -0.9636 -0.3735 -0.0457 29224TIP3 H144246 0.285 6.108 2.175 -1.5703 1.0735 0.0473 29224TIP3 H244247 0.230 6.123 2.316 -0.4215 3.0934 0.3205 29225TIP3 OH244248 4.135 11.149 12.102 0.3846 -0.1665 0.2353 29225TIP3 H144249 4.084 11.225 12.072 -1.2224 -0.7979 1.2350 29225TIP3 H244250 4.145 11.163 12.196 1.1652 -0.5872 0.2201 29226TIP3 OH244251 1.048 5.845 0.411 -0.1116 -0.1572 -0.8657 29226TIP3 H144252 1.038 5.858 0.317 3.5768 0.8661 -1.2936 29226TIP3 H244253 1.068 5.932 0.445 -0.0254 -0.7278 0.6229 29227TIP3 OH244254 9.498 5.785 2.730 0.1149 -0.0386 0.5417 29227TIP3 H144255 9.529 5.740 2.651 -0.7333 0.7678 -0.2735 29227TIP3 H244256 9.441 5.720 2.773 1.5251 -0.9124 1.1604 29228TIP3 OH244257 5.929 8.235 1.756 -0.4432 0.0841 -0.4974 29228TIP3 H144258 5.867 8.176 1.712 -0.3719 -2.2325 2.2160 29228TIP3 H244259 6.014 8.214 1.717 -0.3887 -1.8643 0.5403 29229TIP3 OH244260 8.358 10.802 4.265 0.0028 0.0415 0.5550 29229TIP3 H144261 8.389 10.859 4.335 1.6583 -0.2762 0.1319 29229TIP3 H244262 8.307 10.859 4.207 -0.5172 0.5133 1.4578 29230TIP3 OH244263 9.274 1.988 1.088 -0.4610 -0.1088 0.2377 29230TIP3 H144264 9.268 1.947 1.002 -0.8644 0.5745 -0.0751 29230TIP3 H244265 9.234 2.074 1.075 -1.8492 -0.5376 1.4554 29231TIP3 OH244266 9.896 1.204 9.972 -0.3860 -0.1094 0.1045 29231TIP3 H144267 9.942 1.157 10.042 -2.3518 -1.6597 0.4427 29231TIP3 H244268 9.931 1.166 9.892 -2.0327 -2.4058 0.3713 29232TIP3 OH244269 4.591 1.314 12.506 -0.2493 0.1343 0.3588 29232TIP3 H144270 4.659 1.328 12.572 2.9106 -0.1612 -2.5686 29232TIP3 H244271 4.571 1.402 12.474 -0.1457 0.0860 0.1657 29233TIP3 OH244272 9.328 1.123 2.137 -0.1769 0.4137 -0.1374 29233TIP3 H144273 9.355 1.068 2.212 0.4932 -0.2657 -0.8539 29233TIP3 H244274 9.407 1.172 2.115 -0.3610 0.5750 -0.4327 29234TIP3 OH244275 8.808 6.009 4.066 0.3945 -0.3720 0.0809 29234TIP3 H144276 8.829 6.099 4.091 1.6719 -1.1261 1.9193 29234TIP3 H244277 8.874 5.956 4.109 -0.7461 -2.2732 -0.3930 29235TIP3 OH244278 11.484 10.231 2.591 0.0796 0.4452 -0.2704 29235TIP3 H144279 11.447 10.145 2.572 1.1347 0.2711 -1.7393 29235TIP3 H244280 11.519 10.223 2.680 -1.3271 -0.0869 0.2600 29236TIP3 OH244281 9.942 1.276 4.307 -0.1163 0.4841 -0.2727 29236TIP3 H144282 10.000 1.329 4.251 1.6841 0.2429 1.2823 29236TIP3 H244283 9.947 1.318 4.393 1.2584 -2.0444 0.9841 29237TIP3 OH244284 8.327 3.010 3.205 0.1181 0.3345 0.6340 29237TIP3 H144285 8.266 3.078 3.232 0.5069 0.2752 1.7068 29237TIP3 H244286 8.281 2.928 3.223 -0.4600 0.2873 -0.9151 29238TIP3 OH244287 7.924 2.769 1.328 -0.2134 0.3808 -0.1251 29238TIP3 H144288 7.861 2.834 1.359 0.0023 1.1191 -1.1868 29238TIP3 H244289 7.963 2.734 1.408 -1.7368 0.1233 0.5470 29239TIP3 OH244290 0.945 4.848 0.571 0.0459 0.4142 -0.2813 29239TIP3 H144291 0.935 4.867 0.478 -0.3055 0.1597 -0.2962 29239TIP3 H244292 0.969 4.932 0.610 -2.0281 1.0568 -0.2676 29240TIP3 OH244293 9.851 8.598 2.722 -1.0215 0.4287 -0.7680 29240TIP3 H144294 9.922 8.556 2.673 0.0758 1.6245 -0.2702 29240TIP3 H244295 9.798 8.526 2.755 1.6354 -0.7220 1.3854 29241TIP3 OH244296 6.309 1.277 0.039 0.3544 -0.3580 0.8676 29241TIP3 H144297 6.331 1.359 0.084 1.9778 -0.2910 0.0208 29241TIP3 H244298 6.213 1.274 0.040 0.2453 1.7141 0.6345 29242TIP3 OH244299 7.343 4.453 11.603 0.0873 -0.2316 0.5445 29242TIP3 H144300 7.274 4.508 11.642 0.7573 -0.3610 1.9693 29242TIP3 H244301 7.385 4.411 11.678 1.4164 -0.5238 -0.3421 29243TIP3 OH244302 0.188 0.227 2.564 0.3642 0.8172 -0.3707 29243TIP3 H144303 0.178 0.156 2.627 0.4854 0.1479 -1.0875 29243TIP3 H244304 0.240 0.293 2.610 1.9797 -0.4127 -0.3234 29244TIP3 OH244305 5.826 5.691 2.117 -0.5805 -0.1461 -0.2148 29244TIP3 H144306 5.852 5.756 2.183 -2.9868 2.3075 -1.4936 29244TIP3 H244307 5.908 5.662 2.078 0.7117 0.4655 1.8593 29245TIP3 OH244308 10.523 1.987 2.985 -0.0117 -0.5653 0.3976 29245TIP3 H144309 10.475 2.068 2.966 2.3251 0.6998 -0.5047 29245TIP3 H244310 10.507 1.931 2.909 0.3239 0.0293 -0.1128 29246TIP3 OH244311 3.420 5.233 1.337 0.1999 0.0751 -0.1370 29246TIP3 H144312 3.381 5.259 1.254 -1.1258 -0.2115 0.3772 29246TIP3 H244313 3.511 5.213 1.316 -0.2170 -0.3827 -1.5898 29247TIP3 OH244314 6.794 6.476 3.886 -0.5050 -0.4663 0.5887 29247TIP3 H144315 6.768 6.403 3.830 -0.7280 0.3835 -0.4473 29247TIP3 H244316 6.887 6.486 3.870 -0.0130 -1.8242 2.3111 29248TIP3 OH244317 7.736 9.743 11.940 -0.2153 0.4912 0.3074 29248TIP3 H144318 7.652 9.785 11.921 -0.7687 -0.7506 -0.0791 29248TIP3 H244319 7.732 9.721 12.033 -0.3434 0.3899 0.2784 29249TIP3 OH244320 3.808 5.181 2.145 0.5137 -0.0204 -0.2433 29249TIP3 H144321 3.843 5.260 2.105 0.1852 0.4637 0.4250 29249TIP3 H244322 3.869 5.160 2.216 -0.8580 1.2095 1.3689 29250TIP3 OH244323 9.824 1.699 4.652 -0.3204 0.1701 -0.1148 29250TIP3 H144324 9.770 1.620 4.653 -0.1382 -0.0429 3.1919 29250TIP3 H244325 9.792 1.752 4.725 1.4419 1.8332 -0.4455 29251TIP3 OH244326 2.461 7.243 2.990 -0.2599 -0.0901 1.1536 29251TIP3 H144327 2.380 7.223 2.943 -0.1089 0.2333 0.7547 29251TIP3 H244328 2.503 7.158 3.002 0.2510 -0.0541 -0.2964 29252TIP3 OH244329 1.608 3.508 0.693 0.2665 0.1521 -0.0444 29252TIP3 H144330 1.576 3.427 0.654 -0.3396 -1.5777 3.6407 29252TIP3 H244331 1.701 3.510 0.670 -0.0742 -0.6290 -1.6340 29253TIP3 OH244332 1.105 7.476 0.669 -0.0074 0.5598 -0.0767 29253TIP3 H144333 1.044 7.432 0.728 -1.6906 1.3173 -1.1406 29253TIP3 H244334 1.115 7.415 0.595 1.4717 -0.0494 0.5843 29254TIP3 OH244335 0.357 4.425 3.110 0.3985 -0.3370 0.3722 29254TIP3 H144336 0.374 4.400 3.019 0.1438 1.7415 -0.3203 29254TIP3 H244337 0.428 4.486 3.131 -0.1044 -0.0244 1.2091 29255TIP3 OH244338 5.158 5.562 1.476 -0.3497 0.4147 -0.0902 29255TIP3 H144339 5.096 5.629 1.503 0.2491 0.3360 1.6473 29255TIP3 H244340 5.141 5.489 1.536 -0.1321 -0.4883 -1.1083 29256TIP3 OH244341 7.852 8.147 3.581 -0.6431 0.2810 0.7421 29256TIP3 H144342 7.918 8.111 3.521 -2.8525 0.6995 -2.1853 29256TIP3 H244343 7.842 8.080 3.648 1.3906 -0.6163 0.2479 29257TIP3 OH244344 8.472 3.282 1.020 0.4791 0.1934 0.4277 29257TIP3 H144345 8.404 3.336 0.980 -2.0943 -2.7086 0.4725 29257TIP3 H244346 8.449 3.280 1.113 1.9842 0.9182 0.8393 29258TIP3 OH244347 1.529 0.909 12.629 0.1364 -0.6674 0.0601 29258TIP3 H144348 1.510 0.910 12.535 0.7289 -2.0929 -0.1068 29258TIP3 H244349 1.553 0.999 12.650 1.7684 -0.6586 -1.5618 29259TIP3 OH244350 4.885 11.386 9.893 0.6225 -0.0421 0.1579 29259TIP3 H144351 4.941 11.383 9.815 0.8090 -0.0551 0.2920 29259TIP3 H244352 4.900 11.302 9.936 -0.4832 -0.5980 -0.4844 29260TIP3 OH244353 9.405 7.962 3.040 0.0944 0.1080 -0.7316 29260TIP3 H144354 9.350 8.009 3.102 -0.6189 0.3646 -1.5517 29260TIP3 H244355 9.353 7.956 2.960 1.1537 0.1481 -1.4505 29261TIP3 OH244356 2.688 4.133 2.786 -1.0185 -0.0117 0.2495 29261TIP3 H144357 2.759 4.158 2.846 0.0535 -0.9736 -0.5812 29261TIP3 H244358 2.720 4.156 2.699 -1.1205 -1.6945 -0.2735 29262TIP3 OH244359 2.210 10.177 12.302 -0.0805 0.9172 -0.0203 29262TIP3 H144360 2.124 10.145 12.328 -0.6471 1.9081 -0.5930 29262TIP3 H244361 2.221 10.258 12.351 0.6619 0.6428 0.2750 29263TIP3 OH244362 3.086 8.959 3.051 0.5447 -0.2327 -0.0871 29263TIP3 H144363 3.172 8.923 3.071 1.5129 1.2960 -1.2883 29263TIP3 H244364 3.089 9.048 3.087 -0.8859 -0.4493 0.6543 29264TIP3 OH244365 7.276 2.417 3.877 -0.0753 -0.1112 0.5520 29264TIP3 H144366 7.191 2.410 3.920 -0.2865 -0.0904 0.1481 29264TIP3 H244367 7.270 2.357 3.802 -0.3939 1.1976 -0.5134 29265TIP3 OH244368 7.221 4.623 2.700 -0.0019 -0.6641 0.3043 29265TIP3 H144369 7.229 4.547 2.643 -0.0026 -1.1077 0.8825 29265TIP3 H244370 7.311 4.644 2.725 -0.0195 -0.6333 0.3426 29266TIP3 OH244371 6.962 0.473 12.752 -0.3127 0.0629 0.1272 29266TIP3 H144372 6.970 0.379 12.736 -1.3546 0.0533 -0.4600 29266TIP3 H244373 6.871 0.493 12.730 -0.2690 1.1042 0.8220 29267TIP3 OH244374 2.935 5.412 3.422 0.1178 0.3735 0.0487 29267TIP3 H144375 2.954 5.318 3.414 -1.6074 -0.0641 0.7548 29267TIP3 H244376 2.900 5.436 3.336 -0.1974 0.1792 0.1218 29268TIP3 OH244377 7.676 9.676 1.678 -0.3012 0.3218 -0.0891 29268TIP3 H144378 7.639 9.693 1.592 -1.9553 -0.1908 0.4857 29268TIP3 H244379 7.619 9.724 1.738 1.7249 1.9567 0.6379 29269TIP3 OH244380 4.235 6.674 3.499 0.3065 0.0068 0.7308 29269TIP3 H144381 4.241 6.696 3.406 0.5376 -0.8832 0.5283 29269TIP3 H244382 4.326 6.666 3.528 0.3063 1.9836 1.4767 29270TIP3 OH244383 11.419 4.107 3.996 -0.4846 -0.4009 0.4771 29270TIP3 H144384 11.395 4.128 3.906 -2.1613 -0.8664 0.7836 29270TIP3 H244385 11.395 4.015 4.006 0.9765 -0.7536 1.0050 29271TIP3 OH244386 10.042 7.344 11.071 -0.0766 -0.1125 0.4418 29271TIP3 H144387 10.030 7.253 11.099 2.5378 -1.2561 -1.6881 29271TIP3 H244388 10.026 7.343 10.977 -0.7931 1.8735 0.4825 29272TIP3 OH244389 6.262 8.017 4.447 -0.4282 -0.2000 0.2599 29272TIP3 H144390 6.219 8.071 4.514 -1.0638 1.1421 -1.1556 29272TIP3 H244391 6.326 7.965 4.495 0.6598 2.2635 1.7013 29273TIP3 OH244392 10.170 2.914 3.061 0.5473 -0.2754 -0.0155 29273TIP3 H144393 10.224 2.897 2.984 1.2544 -2.1301 0.8212 29273TIP3 H244394 10.091 2.862 3.047 0.6350 -0.5414 0.4570 29274TIP3 OH244395 0.335 11.621 3.240 0.8332 -0.0899 0.2716 29274TIP3 H144396 0.377 11.582 3.317 1.4242 1.6980 0.9074 29274TIP3 H244397 0.400 11.612 3.171 1.0072 -0.1369 0.4397 29275TIP3 OH244398 7.793 2.562 10.368 0.1406 -0.0882 -0.0485 29275TIP3 H144399 7.774 2.652 10.395 -0.7151 -0.3387 0.2110 29275TIP3 H244400 7.849 2.528 10.438 -0.5565 -0.1501 0.4854 29276TIP3 OH244401 4.752 6.952 2.663 0.4247 1.0005 0.3465 29276TIP3 H144402 4.774 7.045 2.662 -0.5833 1.2476 0.3108 29276TIP3 H244403 4.725 6.934 2.753 -0.3602 0.9950 0.1228 29277TIP3 OH244404 4.242 2.731 2.944 0.1627 -0.0544 0.0068 29277TIP3 H144405 4.190 2.653 2.960 -2.7145 1.9215 1.2513 29277TIP3 H244406 4.236 2.745 2.850 0.0772 -0.9235 -0.1252 29278TIP3 OH244407 11.087 3.588 2.363 0.0664 -0.3439 0.6939 29278TIP3 H144408 11.013 3.609 2.306 0.7322 0.8625 0.2271 29278TIP3 H244409 11.055 3.519 2.420 -0.5442 -1.8481 -1.3316 29279TIP3 OH244410 8.275 0.242 4.341 -0.0593 -0.0256 0.6286 29279TIP3 H144411 8.219 0.277 4.410 -0.6555 0.5633 -0.1372 29279TIP3 H244412 8.326 0.318 4.311 -0.3759 -0.0968 -0.1106 29280TIP3 OH244413 5.527 0.938 1.395 0.7783 0.0984 -0.7117 29280TIP3 H144414 5.466 0.940 1.469 0.9142 -0.9807 -0.5463 29280TIP3 H244415 5.496 0.864 1.342 0.9271 0.6105 -1.5279 29281TIP3 OH244416 3.283 10.311 2.378 -1.0297 -0.3496 0.4405 29281TIP3 H144417 3.266 10.221 2.350 -1.1664 -0.0946 -0.3287 29281TIP3 H244418 3.373 10.309 2.409 -0.6249 -0.5067 -0.6857 29282TIP3 OH244419 10.485 3.830 3.464 0.9020 -0.1036 -0.0876 29282TIP3 H144420 10.482 3.922 3.491 0.8613 -0.2721 0.4960 29282TIP3 H244421 10.577 3.805 3.473 0.7327 -0.4315 0.8413 29283TIP3 OH244422 6.692 6.412 0.943 0.0964 -0.4156 0.1238 29283TIP3 H144423 6.733 6.481 0.891 2.7331 -1.6224 0.4180 29283TIP3 H244424 6.691 6.335 0.886 0.5986 -1.0629 0.9604 29284TIP3 OH244425 8.408 0.282 4.898 0.2052 -0.0417 -0.3438 29284TIP3 H144426 8.358 0.223 4.956 -0.3117 1.8211 1.2106 29284TIP3 H244427 8.345 0.348 4.871 1.3674 1.3021 0.1265 29285TIP3 OH244428 3.776 8.190 2.290 0.0393 -0.0299 -0.6506 29285TIP3 H144429 3.757 8.260 2.227 -0.2520 -0.9384 -1.6107 29285TIP3 H244430 3.697 8.136 2.291 -0.2868 0.4209 1.1580 29286TIP3 OH244431 1.912 4.093 0.328 -0.0372 0.7721 1.0323 29286TIP3 H144432 1.994 4.119 0.286 0.1528 1.3010 1.7029 29286TIP3 H244433 1.940 4.043 0.405 -0.3568 0.4233 0.9195 29287TIP3 OH244434 11.122 11.597 2.718 -0.3010 0.1528 0.6520 29287TIP3 H144435 11.183 11.656 2.762 2.0207 0.0834 -2.1174 29287TIP3 H244436 11.149 11.510 2.746 0.2672 0.1734 0.2048 29288TIP3 OH244437 5.510 8.458 2.447 -0.5124 0.1493 0.0724 29288TIP3 H144438 5.430 8.473 2.498 -1.2212 -0.5064 -0.8167 29288TIP3 H244439 5.488 8.385 2.389 0.3807 0.6765 -0.9549 29289TIP3 OH244440 7.425 9.975 0.728 -0.1493 -0.2485 -0.4853 29289TIP3 H144441 7.484 9.899 0.722 -0.0242 -0.3154 1.1801 29289TIP3 H244442 7.459 10.026 0.801 -0.2810 1.4070 -1.5157 29290TIP3 OH244443 11.365 4.315 12.234 0.1955 -0.1544 0.0147 29290TIP3 H144444 11.382 4.408 12.251 0.5612 -0.5525 2.0258 29290TIP3 H244445 11.445 4.271 12.260 0.3844 -1.0030 -1.8295 29291TIP3 OH244446 9.088 0.013 3.946 -0.2131 -0.7102 -0.0382 29291TIP3 H144447 9.044 0.078 4.001 -1.9398 -0.9567 -1.0486 29291TIP3 H244448 9.152 -0.028 4.004 0.4621 1.3987 0.8097 29292TIP3 OH244449 5.242 8.893 3.324 0.3942 0.0442 -0.3353 29292TIP3 H144450 5.147 8.896 3.339 0.5487 1.8651 0.5370 29292TIP3 H244451 5.250 8.881 3.229 -0.6956 -0.6741 -0.3626 29293TIP3 OH244452 8.348 4.372 4.313 -0.3704 -0.4062 -0.3930 29293TIP3 H144453 8.436 4.377 4.351 0.0473 -0.6189 -1.3211 29293TIP3 H244454 8.290 4.404 4.383 0.3986 -0.6239 0.3574 29294TIP3 OH244455 4.598 5.402 13.501 -0.0227 0.2303 0.3908 29294TIP3 H144456 4.628 5.333 13.561 -0.7682 0.5842 1.2025 29294TIP3 H244457 4.668 5.410 13.436 -0.3130 -1.9210 -0.2618 29295TIP3 OH244458 5.416 4.516 3.007 -0.6112 -0.4380 0.1575 29295TIP3 H144459 5.337 4.539 2.958 0.7491 3.4996 -0.4815 29295TIP3 H244460 5.474 4.476 2.942 -1.7058 -2.8046 0.5101 29296TIP3 OH244461 1.021 4.826 10.640 0.2375 0.0471 0.1648 29296TIP3 H144462 1.067 4.808 10.558 1.7793 1.1326 0.7452 29296TIP3 H244463 1.004 4.920 10.638 -0.0633 0.0174 0.9159 29297TIP3 OH244464 9.389 3.445 4.946 0.0536 -0.0295 -0.8329 29297TIP3 H144465 9.460 3.398 4.990 0.3666 0.9671 -0.2353 29297TIP3 H244466 9.402 3.537 4.971 -3.0242 -0.0868 1.6126 29298TIP3 OH244467 1.339 1.408 4.330 -0.2930 0.1360 0.1991 29298TIP3 H144468 1.337 1.404 4.426 0.4020 1.1649 0.2843 29298TIP3 H244469 1.248 1.419 4.304 -0.2482 3.5070 1.0024 29299TIP3 OH244470 6.886 2.468 2.464 -0.8555 -0.2085 -0.1585 29299TIP3 H144471 6.980 2.455 2.479 -0.5520 1.5840 -0.2310 29299TIP3 H244472 6.876 2.563 2.458 -2.8404 -0.3024 0.8319 29300TIP3 OH244473 7.607 6.731 2.660 -0.5158 -0.1907 -1.0853 29300TIP3 H144474 7.563 6.817 2.661 2.7138 1.6399 -2.1925 29300TIP3 H244475 7.632 6.715 2.751 0.6561 1.1194 -1.1473 29301TIP3 OH244476 8.045 6.331 0.825 -0.2018 -0.5545 -0.3395 29301TIP3 H144477 8.126 6.377 0.850 -0.2320 0.1920 -1.5401 29301TIP3 H244478 7.975 6.388 0.856 -0.2974 -1.3336 0.9436 29302TIP3 OH244479 8.894 6.764 0.721 -0.8012 -0.1134 0.2535 29302TIP3 H144480 8.975 6.733 0.681 -1.1049 -0.2485 -0.2679 29302TIP3 H244481 8.828 6.757 0.651 -1.3770 -0.4983 0.8295 29303TIP3 OH244482 10.721 2.691 13.155 -0.0154 -0.8210 0.1902 29303TIP3 H144483 10.725 2.657 13.244 -1.0556 -0.8597 0.2334 29303TIP3 H244484 10.774 2.629 13.104 1.5672 -0.1474 0.9471 29304TIP3 OH244485 7.915 8.794 1.569 -0.3886 -0.0863 -0.1411 29304TIP3 H144486 7.838 8.797 1.626 -0.9053 -1.4879 -0.7230 29304TIP3 H244487 7.886 8.747 1.491 0.8227 0.1249 -0.7458 29305TIP3 OH244488 2.398 0.606 11.129 -0.5849 -0.2246 0.0429 29305TIP3 H144489 2.399 0.634 11.221 -0.0702 1.4340 -0.4263 29305TIP3 H244490 2.489 0.616 11.100 -0.5149 -1.8016 -0.3684 29306TIP3 OH244491 7.911 2.000 0.432 -0.9342 -0.1990 0.0637 29306TIP3 H144492 7.835 2.023 0.377 -2.5092 -0.7900 1.8877 29306TIP3 H244493 7.937 1.913 0.402 -2.6749 -1.1276 1.1042 29307TIP3 OH244494 9.356 0.662 2.474 0.1021 0.4096 0.3797 29307TIP3 H144495 9.278 0.672 2.529 0.7356 -0.1220 1.4072 29307TIP3 H244496 9.322 0.646 2.386 -0.9678 -1.5090 1.1002 29308TIP3 OH244497 1.196 0.980 2.080 0.2066 -0.0184 -0.0218 29308TIP3 H144498 1.141 1.038 2.027 -0.6374 -0.0778 0.7697 29308TIP3 H244499 1.191 0.895 2.036 -0.7838 -0.1560 0.3382 29309TIP3 OH244500 5.619 7.380 2.266 -0.1927 0.6541 -0.3493 29309TIP3 H144501 5.563 7.404 2.193 -0.4397 0.1205 -0.3405 29309TIP3 H244502 5.579 7.422 2.343 -0.7638 0.0153 -0.2922 29310TIP3 OH244503 6.567 7.641 3.742 -0.2733 -0.1584 -0.4365 29310TIP3 H144504 6.645 7.688 3.712 0.6832 -1.3498 0.0767 29310TIP3 H244505 6.507 7.642 3.668 0.7086 -0.2352 -1.2446 29311TIP3 OH244506 4.705 7.759 0.705 0.1116 -0.1686 -0.4160 29311TIP3 H144507 4.698 7.836 0.762 1.0619 -0.4165 0.0504 29311TIP3 H244508 4.615 7.727 0.698 0.0782 -0.6328 1.6627 29312TIP3 OH244509 0.160 9.481 3.331 -0.4712 -0.3431 -0.2984 29312TIP3 H144510 0.090 9.545 3.317 0.1566 0.3911 -0.1431 29312TIP3 H244511 0.116 9.396 3.325 -1.7331 0.1064 1.6746 29313TIP3 OH244512 7.223 6.953 5.001 -0.4883 0.1016 -0.2146 29313TIP3 H144513 7.252 6.983 5.087 -1.2217 0.6785 -0.1591 29313TIP3 H244514 7.128 6.946 5.009 -0.5580 0.1014 -0.9677 29314TIP3 OH244515 2.536 1.215 3.552 -0.6128 -0.0271 -0.4530 29314TIP3 H144516 2.559 1.203 3.644 1.0777 0.9865 -0.7035 29314TIP3 H244517 2.569 1.136 3.509 0.7809 0.5769 -0.5254 29315TIP3 OH244518 7.205 3.054 13.475 0.3323 -0.2923 0.1845 29315TIP3 H144519 7.118 3.037 13.439 -0.0775 0.2637 0.8935 29315TIP3 H244520 7.260 2.984 13.439 0.0026 0.3719 -1.6878 29316TIP3 OH244521 7.237 2.803 3.562 -0.1184 -0.4319 -1.0540 29316TIP3 H144522 7.164 2.864 3.570 0.8608 0.7381 -0.8899 29316TIP3 H244523 7.195 2.717 3.550 -1.6468 -0.3592 2.4902 29317TIP3 OH244524 1.809 1.322 3.811 -0.3680 0.5882 0.8075 29317TIP3 H144525 1.793 1.337 3.904 0.1851 0.6261 0.9025 29317TIP3 H244526 1.749 1.382 3.766 -0.6879 0.5157 1.1381 29318TIP3 OH244527 1.002 10.069 2.140 0.0885 -0.4030 0.8703 29318TIP3 H144528 1.018 10.033 2.053 2.5434 -1.6400 1.7514 29318TIP3 H244529 0.952 10.000 2.185 -0.2650 -0.2115 0.7737 29319TIP3 OH244530 5.231 5.153 1.609 -0.7277 0.0418 -0.6218 29319TIP3 H144531 5.172 5.079 1.623 -1.6437 0.2806 -2.8923 29319TIP3 H244532 5.313 5.113 1.579 -0.5721 -0.1429 0.0374 29320TIP3 OH244533 10.130 5.215 3.917 0.0878 0.3456 0.5326 29320TIP3 H144534 10.099 5.296 3.957 0.2165 1.0089 -0.6713 29320TIP3 H244535 10.216 5.201 3.955 -0.7419 -0.3496 2.2749 29321TIP3 OH244536 6.848 11.172 1.966 0.0671 0.1127 0.4100 29321TIP3 H144537 6.805 11.231 2.028 -0.3879 0.0857 0.1245 29321TIP3 H244538 6.802 11.186 1.883 0.5594 0.0231 0.1167 29322TIP3 OH244539 1.754 2.502 1.508 -0.1039 1.0490 0.0759 29322TIP3 H144540 1.740 2.521 1.601 -1.1592 0.3861 0.0561 29322TIP3 H244541 1.777 2.587 1.470 1.9389 1.0784 1.2000 29323TIP3 OH244542 11.293 6.496 3.420 0.1155 -0.6504 -0.0741 29323TIP3 H144543 11.280 6.583 3.457 1.7841 -0.1214 -0.6355 29323TIP3 H244544 11.204 6.465 3.400 -0.5065 2.5259 -3.4465 29324TIP3 OH244545 0.351 11.086 10.808 0.6241 0.0226 0.3318 29324TIP3 H144546 0.390 11.118 10.727 0.4552 0.0866 0.2763 29324TIP3 H244547 0.257 11.105 10.800 0.5333 -0.4138 0.3329 29325TIP3 OH244548 9.289 5.264 3.711 0.0804 0.0260 0.9513 29325TIP3 H144549 9.312 5.171 3.705 -0.7417 -0.1068 -2.1758 29325TIP3 H244550 9.305 5.298 3.623 -2.8975 2.0078 1.0289 29326TIP3 OH244551 1.986 1.968 3.716 0.1903 -0.2732 0.2663 29326TIP3 H144552 1.990 1.876 3.743 -0.1629 -0.8124 -1.4208 29326TIP3 H244553 1.997 1.966 3.621 -1.6739 1.2619 -0.0435 29327TIP3 OH244554 8.054 10.951 4.196 0.5895 0.6311 0.2365 29327TIP3 H144555 8.103 10.991 4.268 2.1004 0.5671 -0.7076 29327TIP3 H244556 7.995 10.889 4.238 2.3254 -0.3189 1.3747 29328TIP3 OH244557 1.019 7.958 9.343 -0.1179 0.1286 0.2539 29328TIP3 H144558 0.992 8.035 9.393 0.6923 -0.7698 2.1515 29328TIP3 H244559 1.089 7.990 9.286 0.7483 0.6806 1.5727 29329TIP3 OH244560 7.261 5.776 0.851 -0.1455 0.1121 0.6046 29329TIP3 H144561 7.296 5.781 0.762 -0.2046 2.1854 0.6478 29329TIP3 H244562 7.315 5.709 0.894 0.0114 -0.7873 -0.8991 29330TIP3 OH244563 6.936 1.871 1.208 0.2214 -0.0504 -0.8895 29330TIP3 H144564 6.888 1.899 1.287 0.3545 -2.7607 0.2777 29330TIP3 H244565 6.869 1.868 1.140 -1.1692 -2.6527 0.4430 29331TIP3 OH244566 5.251 3.863 2.292 0.0491 0.0482 -0.1741 29331TIP3 H144567 5.337 3.822 2.306 0.6778 1.0118 -1.0517 29331TIP3 H244568 5.239 3.920 2.368 0.5015 0.4096 -0.3653 29332TIP3 OH244569 7.122 3.209 2.270 -0.2762 0.3378 0.0616 29332TIP3 H144570 7.109 3.291 2.223 -4.1969 -0.5900 -0.8720 29332TIP3 H244571 7.070 3.220 2.350 -0.5665 -1.0918 0.0849 29333TIP3 OH244572 10.016 2.093 0.664 -0.0589 0.2761 0.8310 29333TIP3 H144573 10.026 2.188 0.663 -1.6533 0.4717 0.3882 29333TIP3 H244574 10.095 2.061 0.622 -0.0200 1.4912 -0.1028 29334TIP3 OH244575 9.009 7.823 13.510 -0.4118 0.2587 -0.2121 29334TIP3 H144576 9.037 7.904 13.553 -0.3208 -0.5135 1.2148 29334TIP3 H244577 8.935 7.850 13.455 -2.8281 0.7694 2.9864 29335TIP3 OH244578 10.741 5.598 0.283 -0.8384 0.1111 0.7262 29335TIP3 H144579 10.678 5.633 0.220 0.2405 1.3995 0.3067 29335TIP3 H244580 10.716 5.637 0.366 -0.6656 0.5459 0.5780 29336TIP3 OH244581 6.035 0.356 0.222 -0.5955 0.6323 -0.4655 29336TIP3 H144582 6.061 0.291 0.156 -0.8595 0.9737 -0.9054 29336TIP3 H244583 6.116 0.402 0.243 -0.3592 0.0180 0.0126 29337TIP3 OH244584 9.129 3.342 13.031 -0.7085 -0.1862 0.0839 29337TIP3 H144585 9.043 3.318 13.065 -1.9765 1.6157 -1.6509 29337TIP3 H244586 9.111 3.385 12.947 1.8935 0.1936 -0.3701 29338TIP3 OH244587 8.440 6.863 12.931 0.1974 -0.6158 -0.3518 29338TIP3 H144588 8.450 6.941 12.877 -0.2963 0.0471 0.4895 29338TIP3 H244589 8.356 6.874 12.976 -0.5478 -2.2831 -1.2289 29339TIP3 OH244590 5.361 10.443 10.158 -0.0440 0.1301 0.1697 29339TIP3 H144591 5.401 10.508 10.099 -0.1061 0.8340 0.8838 29339TIP3 H244592 5.311 10.386 10.100 0.2985 0.5125 -0.5144 29340TIP3 OH244593 8.648 0.601 3.769 0.4195 -0.3150 0.4488 29340TIP3 H144594 8.622 0.586 3.678 1.9085 -3.1232 0.3773 29340TIP3 H244595 8.660 0.514 3.806 0.3051 0.7299 3.2675 29341TIP3 OH244596 4.343 5.539 2.557 -0.0749 -0.2279 0.1071 29341TIP3 H144597 4.286 5.584 2.495 1.9290 1.4986 -0.6119 29341TIP3 H244598 4.431 5.549 2.520 0.9619 -0.9306 2.2097 29342TIP3 OH244599 4.728 2.194 3.045 0.7882 0.0780 -0.0167 29342TIP3 H144600 4.763 2.105 3.047 1.1500 0.2275 1.5126 29342TIP3 H244601 4.636 2.184 3.068 0.8847 0.1191 0.3909 29343TIP3 OH244602 7.935 2.816 10.885 -0.4297 -0.0409 0.5526 29343TIP3 H144603 8.021 2.856 10.885 -0.6212 0.3837 0.1354 29343TIP3 H244604 7.951 2.726 10.856 -0.0101 -0.2559 1.4227 29344TIP3 OH244605 3.234 7.583 0.168 -0.1779 0.2106 -0.2065 29344TIP3 H144606 3.152 7.543 0.198 -0.6637 0.9087 -0.5480 29344TIP3 H244607 3.270 7.626 0.246 -0.6914 0.7928 -0.2757 29345TIP3 OH244608 9.116 6.714 2.413 -0.1694 -0.3120 0.6638 29345TIP3 H144609 9.093 6.762 2.333 0.0642 -0.0447 0.7548 29345TIP3 H244610 9.056 6.748 2.480 0.5569 0.4725 0.9294 29346TIP3 OH244611 6.052 8.920 4.477 0.1373 -0.7189 -0.0788 29346TIP3 H144612 5.995 8.983 4.434 0.2358 -1.5701 -1.5363 29346TIP3 H244613 6.090 8.870 4.405 1.4993 -1.2109 0.9477 29347TIP3 OH244614 9.964 8.050 1.901 -0.2166 0.4671 -0.0451 29347TIP3 H144615 9.932 7.960 1.916 0.1486 0.3522 0.0502 29347TIP3 H244616 9.938 8.070 1.811 -1.2510 0.6655 0.2829 29348TIP3 OH244617 9.878 10.078 1.924 -0.1734 -0.1068 0.5271 29348TIP3 H144618 9.938 10.017 1.882 -1.7202 -1.7889 0.6098 29348TIP3 H244619 9.873 10.048 2.015 -0.1673 0.8043 0.8358 29349TIP3 OH244620 2.874 6.070 10.549 -0.0173 -0.2383 0.2619 29349TIP3 H144621 2.962 6.086 10.582 0.2573 -1.3689 0.1247 29349TIP3 H244622 2.867 5.974 10.546 -1.2613 -0.1603 0.3072 29350TIP3 OH244623 11.085 10.627 9.171 0.2084 0.6863 -0.1718 29350TIP3 H144624 10.994 10.627 9.203 0.0204 -1.4304 -0.5407 29350TIP3 H244625 11.094 10.709 9.124 -1.1480 1.4808 0.8747 29351TIP3 OH244626 8.102 7.791 0.514 0.6449 -0.3617 0.5640 29351TIP3 H144627 8.015 7.763 0.485 0.1554 0.9549 0.6552 29351TIP3 H244628 8.154 7.796 0.434 0.2939 -0.0606 0.3464 29352TIP3 OH244629 8.812 8.356 2.452 -0.0771 0.6680 -0.2833 29352TIP3 H144630 8.813 8.271 2.496 -0.6234 1.8542 2.2131 29352TIP3 H244631 8.763 8.341 2.371 -1.5951 -1.0742 0.8838 29353TIP3 OH244632 9.274 10.613 4.664 -0.3999 0.0414 0.4838 29353TIP3 H144633 9.192 10.572 4.690 0.2977 -0.3291 2.2469 29353TIP3 H244634 9.279 10.599 4.569 -1.0709 -2.3790 0.7443 29354TIP3 OH244635 3.748 7.332 5.216 0.2995 -0.4395 0.5162 29354TIP3 H144636 3.732 7.378 5.134 0.3486 -1.0502 0.1576 29354TIP3 H244637 3.668 7.345 5.267 -1.5644 -3.5060 -1.2669 29355TIP3 OH244638 2.799 4.988 2.819 0.0791 -0.1019 0.0437 29355TIP3 H144639 2.768 4.985 2.729 2.2143 -0.5699 -0.7349 29355TIP3 H244640 2.759 4.911 2.861 -1.7021 0.6524 -0.1737 29356TIP3 OH244641 5.877 1.412 4.612 0.4983 -0.1764 0.1093 29356TIP3 H144642 5.846 1.500 4.592 -1.4424 -0.4754 1.5228 29356TIP3 H244643 5.872 1.406 4.707 -1.6917 -2.5522 -0.0553 29357TIP3 OH244644 1.088 10.622 9.344 0.7668 -0.2797 0.2769 29357TIP3 H144645 1.037 10.578 9.412 2.1601 -1.4812 0.5881 29357TIP3 H244646 1.091 10.560 9.271 -0.1433 0.7262 -0.6429 29358TIP3 OH244647 5.589 10.386 3.084 -0.0121 -0.1147 0.1930 29358TIP3 H144648 5.558 10.471 3.054 -0.7548 0.3102 2.0372 29358TIP3 H244649 5.627 10.403 3.170 1.4987 -1.3703 -0.1746 29359TIP3 OH244650 9.677 7.707 11.166 0.6535 -1.1242 -0.3353 29359TIP3 H144651 9.756 7.668 11.129 2.3890 2.4534 -0.8915 29359TIP3 H244652 9.704 7.736 11.253 0.3755 1.0136 -0.8961 29360TIP3 OH244653 10.094 9.410 0.232 -0.0520 0.1445 0.4209 29360TIP3 H144654 10.086 9.486 0.174 -0.2144 -1.1338 -1.3200 29360TIP3 H244655 10.182 9.417 0.269 0.0323 1.0345 0.0722 29361TIP3 OH244656 6.941 6.388 4.292 0.2071 0.0455 0.5690 29361TIP3 H144657 6.975 6.393 4.381 1.8077 0.3882 -0.0201 29361TIP3 H244658 6.864 6.331 4.298 0.7033 -0.5036 2.0394 29362TIP3 OH244659 10.693 3.394 5.039 -0.5514 -0.4991 0.3286 29362TIP3 H144660 10.722 3.432 5.122 0.4019 -0.0638 -0.1924 29362TIP3 H244661 10.721 3.303 5.043 -0.5433 -0.4896 0.5046 29363TIP3 OH244662 8.446 2.791 0.071 -0.1182 0.4691 0.2478 29363TIP3 H144663 8.500 2.775 0.148 -1.6566 -0.2855 1.2097 29363TIP3 H244664 8.364 2.828 0.105 -1.4631 -1.3549 -0.8375 29364TIP3 OH244665 7.373 4.588 0.296 0.2770 -0.3941 0.0014 29364TIP3 H144666 7.432 4.572 0.222 -0.4006 -2.8969 -0.1071 29364TIP3 H244667 7.431 4.614 0.368 1.0178 1.4003 -1.1891 29365TIP3 OH244668 7.236 9.795 0.775 0.0242 -0.0418 -0.3453 29365TIP3 H144669 7.292 9.868 0.749 0.6568 -0.3711 0.0647 29365TIP3 H244670 7.285 9.717 0.749 0.3403 -0.3627 1.1700 29366TIP3 OH244671 11.452 2.428 3.862 0.0630 -0.1673 0.0125 29366TIP3 H144672 11.411 2.393 3.783 0.5495 0.1580 -0.3888 29366TIP3 H244673 11.383 2.479 3.905 -0.9109 -2.1929 1.0131 29367TIP3 OH244674 10.772 2.764 2.849 0.3871 -0.0470 -0.1346 29367TIP3 H144675 10.839 2.823 2.883 -0.5927 0.3771 1.1147 29367TIP3 H244676 10.779 2.686 2.903 0.1379 -0.1663 -0.2737 29368TIP3 OH244677 8.204 11.232 0.476 -0.2303 0.2765 0.0392 29368TIP3 H144678 8.112 11.258 0.471 -0.0973 0.6017 -0.9524 29368TIP3 H244679 8.214 11.198 0.565 -0.6231 2.8294 1.1459 29369TIP3 OH244680 6.686 6.423 2.467 -0.2307 -0.0199 0.0020 29369TIP3 H144681 6.717 6.365 2.398 1.0751 -0.2219 0.7386 29369TIP3 H244682 6.669 6.365 2.541 -1.5342 0.2081 -0.0984 29370TIP3 OH244683 5.348 8.619 0.505 0.0845 -0.3700 -0.1786 29370TIP3 H144684 5.270 8.565 0.496 1.1347 -1.7901 -1.3336 29370TIP3 H244685 5.317 8.701 0.543 -1.6675 -1.5596 1.1085 29371TIP3 OH244686 0.907 1.891 3.629 0.5638 -0.1404 -0.3903 29371TIP3 H144687 0.955 1.819 3.669 0.9394 -0.0510 -0.6718 29371TIP3 H244688 0.928 1.885 3.535 0.9603 0.5973 -0.3598 29372TIP3 OH244689 11.597 8.151 0.957 0.0464 0.1719 0.5450 29372TIP3 H144690 11.593 8.206 1.035 1.7852 1.3041 -0.0783 29372TIP3 H244691 11.630 8.210 0.889 -0.2140 -1.1029 -0.7372 29373TIP3 OH244692 1.105 6.455 2.667 -0.1369 -0.2833 -0.0375 29373TIP3 H144693 1.069 6.467 2.579 0.7227 1.1603 -0.2204 29373TIP3 H244694 1.105 6.360 2.681 0.9377 -0.6366 -2.1230 29374TIP3 OH244695 9.904 3.353 1.881 0.5046 -0.0888 -0.3658 29374TIP3 H144696 9.936 3.358 1.971 0.3695 -3.3995 0.0108 29374TIP3 H244697 9.978 3.380 1.828 1.8192 -1.3747 0.6993 29375TIP3 OH244698 8.429 3.936 4.548 0.1749 0.4676 0.1887 29375TIP3 H144699 8.509 3.932 4.496 1.3807 -0.0421 2.0204 29375TIP3 H244700 8.437 3.866 4.612 -1.4737 0.7734 0.7885 29376TIP3 OH244701 4.372 6.159 4.153 -0.3340 0.1951 0.1441 29376TIP3 H144702 4.450 6.196 4.194 -0.0355 1.7606 -1.6794 29376TIP3 H244703 4.320 6.236 4.128 -1.7621 -0.7845 -0.0104 29377TIP3 OH244704 9.059 0.387 2.527 -0.4799 -0.0013 0.3113 29377TIP3 H144705 9.150 0.396 2.501 0.4902 -1.4682 2.8147 29377TIP3 H244706 9.012 0.374 2.445 1.1913 2.6858 -1.2548 29378TIP3 OH244707 10.343 3.676 2.001 0.3081 0.4614 0.3704 29378TIP3 H144708 10.334 3.700 2.093 0.2948 -0.5541 0.6477 29378TIP3 H244709 10.436 3.660 1.989 0.2350 0.0158 0.3649 29379TIP3 OH244710 1.819 6.204 2.788 -0.5883 0.0008 0.2151 29379TIP3 H144711 1.906 6.196 2.749 -0.4901 -0.5368 0.5304 29379TIP3 H244712 1.792 6.114 2.803 -1.2337 0.1655 0.0523 29380TIP3 OH244713 7.960 0.013 1.558 0.3284 -0.5872 0.5054 29380TIP3 H144714 8.018 0.058 1.619 -0.1671 0.3684 0.2931 29380TIP3 H244715 7.927 0.083 1.501 -0.3192 -1.2519 0.0555 29381TIP3 OH244716 8.880 11.508 2.301 -0.9695 0.1203 -0.5965 29381TIP3 H144717 8.830 11.571 2.353 -0.7638 0.0081 -0.2594 29381TIP3 H244718 8.880 11.545 2.213 0.6749 1.5363 -0.0560 29382TIP3 OH244719 0.647 8.605 3.021 -0.2572 0.2530 -0.5566 29382TIP3 H144720 0.686 8.642 2.942 0.5581 -1.1598 -0.8386 29382TIP3 H244721 0.626 8.515 2.998 -0.2963 -0.0867 0.7379 29383TIP3 OH244722 5.960 3.930 10.440 -0.0717 0.2034 -0.1002 29383TIP3 H144723 5.983 3.929 10.347 1.8533 0.3711 0.3383 29383TIP3 H244724 6.028 3.982 10.481 -0.3401 -0.6837 1.5529 29384TIP3 OH244725 5.421 10.514 10.447 -0.2556 -0.2992 -0.6646 29384TIP3 H144726 5.392 10.423 10.455 0.4212 -0.5405 -0.9044 29384TIP3 H244727 5.400 10.537 10.357 1.3191 -0.8556 -1.2135 29385TIP3 OH244728 11.365 1.357 3.595 -0.5224 -0.9386 -0.0216 29385TIP3 H144729 11.314 1.382 3.517 -0.1024 -0.0290 -0.0139 29385TIP3 H244730 11.319 1.399 3.667 0.0665 -0.3615 0.0207 29386TIP3 OH244731 1.647 10.857 3.973 -0.0091 -0.5887 -0.4409 29386TIP3 H144732 1.724 10.808 3.947 1.0772 0.4386 0.7122 29386TIP3 H244733 1.654 10.940 3.926 -1.8195 -1.4360 -2.3619 29387TIP3 OH244734 3.252 10.537 3.358 -1.2381 -0.5781 -0.1578 29387TIP3 H144735 3.207 10.590 3.291 -1.9752 -0.8299 0.1382 29387TIP3 H244736 3.335 10.513 3.316 -0.8938 0.7687 -0.3230 29388TIP3 OH244737 6.928 8.725 0.474 0.4383 0.1722 -0.3894 29388TIP3 H144738 6.978 8.703 0.395 0.9761 -1.0957 0.2782 29388TIP3 H244739 6.929 8.821 0.478 0.0798 0.2785 -2.1137 29389TIP3 OH244740 6.175 8.520 12.455 -0.4081 -0.2980 0.3347 29389TIP3 H144741 6.106 8.470 12.412 0.4244 -0.7351 -0.5450 29389TIP3 H244742 6.130 8.572 12.522 -1.5054 -0.9503 0.1231 29390TIP3 OH244743 1.913 3.079 2.656 0.1087 -0.1709 0.4500 29390TIP3 H144744 1.858 3.025 2.601 -2.8228 0.8640 2.1277 29390TIP3 H244745 1.892 3.169 2.630 1.7007 0.2811 0.5848 29391TIP3 OH244746 9.241 6.071 4.427 -0.3870 -0.1062 0.0702 29391TIP3 H144747 9.334 6.053 4.412 -0.8649 -1.7756 -1.1759 29391TIP3 H244748 9.205 6.089 4.340 -1.1313 1.1488 0.6092 29392TIP3 OH244749 2.363 5.169 10.356 -0.0218 0.0446 0.4305 29392TIP3 H144750 2.407 5.147 10.438 1.6798 0.4334 -0.3386 29392TIP3 H244751 2.359 5.264 10.355 2.2914 0.2088 -1.0195 29393TIP3 OH244752 11.170 9.529 2.916 -0.1092 0.0013 0.2216 29393TIP3 H144753 11.144 9.616 2.945 -4.0957 -1.5451 1.9672 29393TIP3 H244754 11.136 9.522 2.827 0.4352 0.2682 -0.0134 29394TIP3 OH244755 8.367 1.036 11.440 0.0346 -0.3976 -0.3963 29394TIP3 H144756 8.384 0.956 11.489 -1.3667 -0.1071 0.6349 29394TIP3 H244757 8.415 1.104 11.488 0.6455 -0.4997 -0.8574 29395TIP3 OH244758 11.173 1.382 12.230 -0.2027 0.2945 -0.8897 29395TIP3 H144759 11.245 1.420 12.280 -0.5693 -0.2684 0.0907 29395TIP3 H244760 11.211 1.362 12.145 0.0072 2.8284 -1.4721 29396TIP3 OH244761 10.099 4.968 3.784 0.1373 -0.1041 0.1276 29396TIP3 H144762 10.114 5.043 3.841 -0.6948 -0.0307 0.2692 29396TIP3 H244763 10.186 4.936 3.762 0.4990 0.8376 0.1522 29397TIP3 OH244764 5.726 2.927 2.935 0.2828 -0.1803 -0.8718 29397TIP3 H144765 5.649 2.884 2.970 1.6868 -2.5955 -0.5602 29397TIP3 H244766 5.760 2.867 2.869 2.4211 0.3355 -0.3360 29398TIP3 OH244767 8.078 1.092 9.176 -0.0557 0.2190 -0.6509 29398TIP3 H144768 8.078 0.997 9.178 -0.0136 0.2168 -0.7824 29398TIP3 H244769 7.988 1.116 9.153 -0.2086 0.2222 -0.0819 29399TIP3 OH244770 1.273 5.867 11.163 -0.2772 -0.3171 0.6995 29399TIP3 H144771 1.270 5.929 11.236 0.3919 0.1559 0.3292 29399TIP3 H244772 1.198 5.809 11.178 -1.1115 0.7612 0.8949 29400TIP3 OH244773 6.960 10.346 3.535 0.0014 0.3176 -0.0871 29400TIP3 H144774 6.868 10.362 3.557 0.0696 -1.2279 1.6055 29400TIP3 H244775 7.007 10.368 3.615 0.7978 -1.2420 -0.0888 29401TIP3 OH244776 7.496 6.368 4.708 0.2712 0.6751 -0.1692 29401TIP3 H144777 7.516 6.311 4.781 0.3579 -2.4377 -2.4428 29401TIP3 H244778 7.400 6.371 4.705 0.2504 2.2258 1.0193 29402TIP3 OH244779 9.171 10.800 0.294 0.7185 0.4028 -0.6836 29402TIP3 H144780 9.138 10.723 0.247 0.7714 0.2182 -0.4260 29402TIP3 H244781 9.181 10.867 0.227 1.5839 -0.1060 -1.0750 29403TIP3 OH244782 6.693 11.032 13.242 -0.2671 0.2689 -0.3287 29403TIP3 H144783 6.621 11.069 13.190 -0.9673 -1.7867 -0.9002 29403TIP3 H244784 6.664 10.944 13.264 1.0423 0.2524 1.5867 29404TIP3 OH244785 1.902 7.094 2.320 -0.3022 0.3821 -0.0868 29404TIP3 H144786 1.937 7.006 2.306 1.3020 1.4211 -4.4945 29404TIP3 H244787 1.807 7.083 2.317 -0.1553 -1.2866 0.5628 29405TIP3 OH244788 3.293 9.710 2.177 0.2109 -0.0589 -0.4144 29405TIP3 H144789 3.340 9.629 2.159 -0.5264 0.0452 -3.1535 29405TIP3 H244790 3.234 9.689 2.249 2.5273 -0.8983 1.3477 29406TIP3 OH244791 8.956 1.167 3.739 0.3979 0.3434 0.1243 29406TIP3 H144792 9.040 1.144 3.699 0.1659 1.7183 -1.2189 29406TIP3 H244793 8.977 1.238 3.800 0.3733 -0.0887 0.6424 29407TIP3 OH244794 2.664 5.049 4.452 -0.4793 0.2994 -0.1014 29407TIP3 H144795 2.702 5.012 4.532 0.4815 -2.6892 -1.7880 29407TIP3 H244796 2.717 5.127 4.434 -0.4428 0.7874 1.8786 29408TIP3 OH244797 6.519 9.148 12.726 -0.1345 -0.1411 0.1299 29408TIP3 H144798 6.569 9.080 12.681 2.4682 1.3324 0.5892 29408TIP3 H244799 6.510 9.117 12.816 0.4409 -0.1943 0.1704 29409TIP3 OH244800 9.957 7.441 4.171 0.3851 -0.6772 -0.5014 29409TIP3 H144801 10.019 7.506 4.136 0.7557 -0.7121 0.0788 29409TIP3 H244802 9.961 7.453 4.266 -0.9257 -0.2899 -0.4667 29410TIP3 OH244803 0.875 6.420 0.813 0.1106 -0.7356 0.0262 29410TIP3 H144804 0.839 6.509 0.816 1.0177 -0.3370 -0.4015 29410TIP3 H244805 0.969 6.433 0.802 0.0901 -1.7345 -1.8025 29411TIP3 OH244806 5.132 4.070 12.959 0.9031 0.0009 0.0320 29411TIP3 H144807 5.110 4.038 12.871 -0.0090 0.8065 -0.0497 29411TIP3 H244808 5.132 4.165 12.951 2.0584 0.0593 0.6228 29412TIP3 OH244809 8.805 6.054 2.789 0.1062 -0.2185 0.1918 29412TIP3 H144810 8.851 6.101 2.719 1.5920 0.1493 1.3662 29412TIP3 H244811 8.798 5.964 2.757 0.6970 -0.0435 -0.4662 29413TIP3 OH244812 0.901 0.712 12.232 0.0381 0.0046 -0.2640 29413TIP3 H144813 0.945 0.650 12.289 -2.3511 0.2935 2.1032 29413TIP3 H244814 0.946 0.795 12.247 -0.5493 0.0769 1.2854 29414TIP3 OH244815 5.059 2.920 8.951 0.1111 -0.1107 -0.0542 29414TIP3 H144816 5.075 2.985 9.020 -0.0423 -0.9477 0.7776 29414TIP3 H244817 5.071 2.836 8.993 0.6613 -0.6404 -1.2167 29415TIP3 OH244818 2.509 3.035 3.358 0.3799 0.7764 0.3389 29415TIP3 H144819 2.487 3.000 3.444 1.3257 2.9724 1.5655 29415TIP3 H244820 2.428 3.076 3.327 0.1643 0.3901 0.3841 29416TIP3 OH244821 8.257 3.164 13.128 -0.0797 -0.4123 0.0961 29416TIP3 H144822 8.254 3.184 13.034 0.0802 -1.4581 -0.1370 29416TIP3 H244823 8.275 3.070 13.133 -1.8696 -0.7585 1.1397 29417TIP3 OH244824 10.548 8.254 12.745 0.0888 -0.1867 -0.3521 29417TIP3 H144825 10.499 8.238 12.664 1.9265 -2.4347 -1.1113 29417TIP3 H244826 10.606 8.179 12.753 2.2296 1.5334 1.3857 29418TIP3 OH244827 10.738 3.510 0.306 -0.4096 -0.3301 -0.2634 29418TIP3 H144828 10.746 3.578 0.373 -0.5933 -0.5473 -0.0218 29418TIP3 H244829 10.828 3.490 0.283 -0.3417 -0.3387 0.0027 29419TIP3 OH244830 0.845 2.513 2.202 0.0415 0.6119 -0.2542 29419TIP3 H144831 0.933 2.549 2.195 0.0934 0.9446 1.6670 29419TIP3 H244832 0.830 2.503 2.296 -0.8920 -2.2019 -0.6001 29420TIP3 OH244833 7.348 1.972 1.838 0.1775 0.4490 -0.0520 29420TIP3 H144834 7.334 1.992 1.930 -2.2602 -0.1892 -0.2012 29420TIP3 H244835 7.275 2.015 1.793 0.4338 -0.5402 -1.4859 29421TIP3 OH244836 7.920 2.923 11.512 0.0977 -0.7184 -0.6016 29421TIP3 H144837 7.857 2.894 11.446 -3.1807 -1.0331 2.3765 29421TIP3 H244838 7.927 3.017 11.498 -1.8113 -0.5171 -0.4896 29422TIP3 OH244839 3.432 7.273 12.826 -0.3650 0.4175 -0.4210 29422TIP3 H144840 3.504 7.295 12.885 -1.3232 1.9286 0.2386 29422TIP3 H244841 3.444 7.179 12.808 1.6053 0.5807 -0.1554 29423TIP3 OH244842 3.201 5.771 2.323 0.2050 0.1203 0.1035 29423TIP3 H144843 3.264 5.703 2.298 0.7333 0.5922 0.1194 29423TIP3 H244844 3.146 5.783 2.246 0.2267 -0.1965 0.0395 29424TIP3 OH244845 8.530 4.062 0.196 -0.1229 -0.3543 0.1165 29424TIP3 H144846 8.514 4.152 0.165 0.5679 -0.7202 -1.3870 29424TIP3 H244847 8.577 4.020 0.124 -1.0112 -2.1345 0.5278 29425TIP3 OH244848 0.566 2.473 2.823 0.0352 0.3557 -0.2812 29425TIP3 H144849 0.481 2.516 2.820 0.6549 1.6001 -0.8291 29425TIP3 H244850 0.627 2.537 2.786 1.2273 -0.4701 0.1752 29426TIP3 OH244851 2.584 3.917 12.131 0.6753 -0.2514 -0.0564 29426TIP3 H144852 2.501 3.923 12.083 0.1557 -1.8371 0.5934 29426TIP3 H244853 2.587 3.997 12.184 -0.5935 -0.3278 0.1548 29427TIP3 OH244854 3.985 4.621 13.421 0.1041 0.0252 0.3705 29427TIP3 H144855 4.077 4.632 13.395 0.0664 -1.2554 -0.3834 29427TIP3 H244856 3.935 4.640 13.342 -0.2317 -0.0203 0.5731 29428TIP3 OH244857 8.854 2.186 3.835 -0.3537 0.2508 0.6662 29428TIP3 H144858 8.830 2.129 3.762 1.6898 -0.5131 0.5212 29428TIP3 H244859 8.860 2.128 3.911 1.7049 0.2156 0.5265 29429TIP3 OH244860 7.598 6.252 1.538 -0.6109 0.0420 -0.7242 29429TIP3 H144861 7.601 6.227 1.630 -1.1511 1.2695 -0.3651 29429TIP3 H244862 7.689 6.270 1.515 -0.5983 0.6974 -0.1616 29430TIP3 OH244863 5.625 2.981 0.215 -0.3569 -0.7592 0.7298 29430TIP3 H144864 5.670 2.965 0.132 -2.3764 -1.8019 -0.2302 29430TIP3 H244865 5.598 3.073 0.211 0.7283 -0.4250 0.8562 29431TIP3 OH244866 1.265 2.581 12.101 0.3277 -0.1776 0.5512 29431TIP3 H144867 1.324 2.653 12.081 -1.6925 1.6257 0.7172 29431TIP3 H244868 1.198 2.584 12.032 -0.5713 -0.9857 1.3496 29432TIP3 OH244869 6.240 7.947 12.353 -0.0453 -0.0255 0.3997 29432TIP3 H144870 6.287 7.976 12.431 -0.6311 -0.9228 1.0849 29432TIP3 H244871 6.291 7.873 12.320 -1.0962 -1.1879 1.3073 29433TIP3 OH244872 7.697 2.474 12.760 0.0536 0.4598 -0.3415 29433TIP3 H144873 7.773 2.432 12.720 -0.4310 0.6425 -1.5200 29433TIP3 H244874 7.719 2.483 12.852 0.3664 -1.9477 -0.1297 29434TIP3 OH244875 1.041 8.275 9.106 -0.1379 0.3075 0.5450 29434TIP3 H144876 1.009 8.281 9.196 -1.4034 1.3239 0.0589 29434TIP3 H244877 1.135 8.292 9.113 -0.1481 -0.0703 1.7206 29435TIP3 OH244878 10.478 9.086 12.446 -0.4002 0.1274 -0.2219 29435TIP3 H144879 10.536 9.139 12.391 -0.9324 0.2704 -0.6535 29435TIP3 H244880 10.485 9.126 12.533 1.2197 -0.7211 0.0744 29436TIP3 OH244881 9.974 7.287 13.119 0.4793 -0.3600 -0.7493 29436TIP3 H144882 10.068 7.279 13.102 0.8797 -1.3780 1.5203 29436TIP3 H244883 9.956 7.380 13.112 1.0824 -0.3755 -3.6316 29437TIP3 OH244884 8.576 11.381 4.085 -0.1464 -0.5449 0.0114 29437TIP3 H144885 8.562 11.433 4.164 1.7676 -0.1119 0.1236 29437TIP3 H244886 8.627 11.438 4.027 1.3834 -1.9904 -0.1500 29438TIP3 OH244887 7.718 8.428 3.167 -0.0551 0.2473 0.6509 29438TIP3 H144888 7.700 8.512 3.124 0.6168 -0.1222 -0.3821 29438TIP3 H244889 7.665 8.431 3.247 -0.9016 1.1894 0.0857 29439TIP3 OH244890 0.904 6.671 10.399 -0.2913 0.2343 -0.2689 29439TIP3 H144891 0.872 6.642 10.314 -1.1932 2.1728 -0.6470 29439TIP3 H244892 0.848 6.745 10.422 0.4895 0.3003 1.6242 29440TIP3 OH244893 0.197 9.605 0.437 0.0262 -0.1211 -0.3881 29440TIP3 H144894 0.211 9.678 0.377 0.0087 0.9126 0.8465 29440TIP3 H244895 0.102 9.602 0.448 0.1695 1.5828 1.8335 29441TIP3 OH244896 0.068 1.373 1.486 0.0387 -0.4029 0.1773 29441TIP3 H144897 0.110 1.414 1.562 -0.3076 -0.0341 0.1747 29441TIP3 H244898 0.128 1.392 1.413 -0.1041 0.0703 0.1835 29442TIP3 OH244899 1.498 6.224 3.611 0.4734 0.1208 0.4389 29442TIP3 H144900 1.495 6.320 3.603 0.6723 0.0576 -0.5103 29442TIP3 H244901 1.407 6.197 3.600 0.4411 0.1868 0.5364 29443TIP3 OH244902 5.442 3.254 2.585 0.1662 0.0191 -0.0911 29443TIP3 H144903 5.405 3.237 2.498 0.6173 0.1341 -0.3081 29443TIP3 H244904 5.516 3.312 2.568 1.2374 -1.2238 0.2084 29444TIP3 OH244905 3.358 2.045 11.859 -0.1242 -0.0903 -0.1247 29444TIP3 H144906 3.296 2.098 11.809 1.7960 1.6192 -0.8526 29444TIP3 H244907 3.348 2.075 11.950 -2.4487 -2.0331 0.3673 29445TIP3 OH244908 7.363 11.456 11.305 -0.4372 -0.4827 -0.0598 29445TIP3 H144909 7.398 11.386 11.249 1.4235 0.2069 0.1695 29445TIP3 H244910 7.269 11.453 11.290 -0.2503 -1.9996 -1.2623 29446TIP3 OH244911 4.926 0.573 13.009 0.2568 0.3852 0.2532 29446TIP3 H144912 4.944 0.492 13.057 -0.3066 -0.2988 -0.6625 29446TIP3 H244913 4.839 0.600 13.039 -0.3332 -0.3411 -0.7618 29447TIP3 OH244914 7.539 3.057 0.888 0.5878 -0.3742 1.0901 29447TIP3 H144915 7.604 3.087 0.824 -1.5333 0.7041 -0.6871 29447TIP3 H244916 7.579 2.979 0.927 3.2387 0.6558 0.6696 29448TIP3 OH244917 1.994 5.830 11.669 0.2058 0.1647 0.0805 29448TIP3 H144918 1.964 5.741 11.687 0.7363 -0.1660 -0.6138 29448TIP3 H244919 1.920 5.886 11.693 -0.6188 -0.5615 -0.7089 29449TIP3 OH244920 9.751 4.284 12.546 -0.1288 0.2273 0.6981 29449TIP3 H144921 9.832 4.327 12.576 0.5353 0.4408 -1.2382 29449TIP3 H244922 9.767 4.191 12.561 -0.0461 0.3658 1.4933 29450TIP3 OH244923 1.153 3.158 4.819 -0.5060 0.7184 -0.3003 29450TIP3 H144924 1.142 3.126 4.908 -1.9294 1.1090 -0.3029 29450TIP3 H244925 1.117 3.247 4.821 -1.3683 0.4187 -1.4460 29451TIP3 OH244926 2.509 9.680 12.869 0.3927 -0.3115 -0.2120 29451TIP3 H144927 2.426 9.692 12.824 0.8135 -0.3966 -1.0385 29451TIP3 H244928 2.492 9.612 12.935 -0.5241 0.6376 0.5500 29452TIP3 OH244929 0.705 0.043 4.076 -0.0451 0.1619 0.4650 29452TIP3 H144930 0.729 -0.041 4.037 -1.5097 -0.2988 0.4987 29452TIP3 H244931 0.788 0.078 4.109 0.6031 -1.2528 0.4349 29453TIP3 OH244932 1.670 9.833 12.201 0.1641 -0.1119 -0.2296 29453TIP3 H144933 1.728 9.844 12.276 0.5385 2.2918 -0.7996 29453TIP3 H244934 1.729 9.822 12.126 -0.1634 -0.1127 -0.4917 29454TIP3 OH244935 4.210 3.787 10.658 -0.6873 0.6481 -0.0800 29454TIP3 H144936 4.185 3.848 10.728 -0.4897 -1.2095 1.6925 29454TIP3 H244937 4.282 3.831 10.612 1.4796 0.6059 2.9850 29455TIP3 OH244938 11.340 1.069 12.351 0.1681 0.0631 0.7426 29455TIP3 H144939 11.354 0.975 12.358 -3.8357 -0.8544 -0.7430 29455TIP3 H244940 11.403 1.098 12.285 0.2854 -1.9523 -0.1003 29456TIP3 OH244941 3.870 9.563 0.716 0.5466 0.1130 -0.0056 29456TIP3 H144942 3.823 9.503 0.658 -0.0314 0.5702 -0.0233 29456TIP3 H244943 3.931 9.610 0.659 0.1130 0.4267 -0.2240 29457TIP3 OH244944 5.635 2.552 4.952 0.0110 -0.3049 -0.0733 29457TIP3 H144945 5.553 2.594 4.977 0.0366 -1.0619 1.4161 29457TIP3 H244946 5.628 2.539 4.858 -1.9377 -1.0876 0.1423 29458TIP3 OH244947 0.884 11.283 2.788 0.2743 -0.2004 -0.0800 29458TIP3 H144948 0.968 11.297 2.744 -0.0040 1.1112 -0.2632 29458TIP3 H244949 0.836 11.364 2.772 -0.1546 0.0096 1.9770 29459TIP3 OH244950 2.837 3.719 3.993 -0.1609 0.4711 0.4288 29459TIP3 H144951 2.827 3.678 4.079 -0.0487 -0.3036 0.0818 29459TIP3 H244952 2.865 3.808 4.012 1.6669 -0.2253 1.1601 29460TIP3 OH244953 7.934 6.342 3.901 -0.3047 -0.1255 -0.0716 29460TIP3 H144954 8.014 6.363 3.950 0.6840 -0.3479 -1.5191 29460TIP3 H244955 7.864 6.388 3.948 0.8424 1.0710 0.5400 29461TIP3 OH244956 9.656 3.671 3.385 0.3388 0.4859 0.2953 29461TIP3 H144957 9.628 3.754 3.423 1.5348 0.2958 1.6777 29461TIP3 H244958 9.577 3.636 3.344 -0.6474 1.4319 1.2992 29462TIP3 OH244959 5.400 5.396 9.717 0.0703 0.0360 -0.0224 29462TIP3 H144960 5.332 5.329 9.730 -0.1692 0.2810 -0.0150 29462TIP3 H244961 5.448 5.366 9.640 0.7387 -0.7941 0.6849 29463TIP3 OH244962 2.380 1.119 13.338 0.4101 -0.0278 0.4676 29463TIP3 H144963 2.340 1.118 13.252 0.7168 -0.2386 0.3262 29463TIP3 H244964 2.311 1.089 13.397 0.2781 -0.1248 0.2638 29464TIP3 OH244965 1.298 1.354 13.569 -0.6633 0.3501 0.0204 29464TIP3 H144966 1.322 1.446 13.560 -0.1261 0.4663 2.1348 29464TIP3 H244967 1.203 1.353 13.556 -0.6310 1.1345 -0.3694 29465TIP3 OH244968 7.707 0.709 11.022 -0.1664 -0.0628 -0.6407 29465TIP3 H144969 7.768 0.780 11.043 -0.6248 0.1231 0.1334 29465TIP3 H244970 7.666 0.688 11.106 -0.1499 -1.1423 -0.8892 29466TIP3 OH244971 4.335 2.841 3.681 -0.0650 0.1578 0.6506 29466TIP3 H144972 4.417 2.802 3.650 -0.6669 0.3658 -1.3467 29466TIP3 H244973 4.296 2.879 3.603 -2.3471 -0.4228 1.4351 29467TIP3 OH244974 5.338 3.933 12.785 0.2230 0.6216 0.6482 29467TIP3 H144975 5.315 3.840 12.786 0.2350 0.5956 -0.4369 29467TIP3 H244976 5.432 3.935 12.803 0.0890 0.4871 1.4156 29468TIP3 OH244977 10.175 9.489 3.973 -0.2154 0.0727 -0.0395 29468TIP3 H144978 10.172 9.441 3.890 -0.7758 0.3758 -0.2034 29468TIP3 H244979 10.129 9.571 3.954 0.1111 0.3650 0.4315 29469TIP3 OH244980 10.439 8.070 3.856 -0.7481 -0.0610 0.2064 29469TIP3 H144981 10.502 8.047 3.787 -0.6914 -0.3870 0.3652 29469TIP3 H244982 10.444 8.165 3.861 0.6531 -0.1449 1.0551 29470TIP3 OH244983 7.073 9.454 2.079 0.5968 -0.0230 0.3874 29470TIP3 H144984 7.030 9.533 2.111 0.8149 0.2152 0.0939 29470TIP3 H244985 7.000 9.396 2.054 0.4264 -0.1989 1.2652 29471TIP3 OH244986 6.172 0.727 12.554 -0.3318 0.0911 -0.3384 29471TIP3 H144987 6.091 0.676 12.545 -1.2166 1.5928 -1.2283 29471TIP3 H244988 6.231 0.688 12.489 0.2643 -2.0087 1.3447 29472TIP3 OH244989 8.760 7.298 11.901 -0.1088 0.4311 0.6507 29472TIP3 H144990 8.802 7.383 11.915 0.7323 0.0941 0.2810 29472TIP3 H244991 8.775 7.280 11.808 -1.0718 0.2875 0.5139 29473TIP3 OH244992 10.270 6.642 1.468 0.4654 0.2848 0.0081 29473TIP3 H144993 10.365 6.631 1.476 0.6217 1.3198 -0.2878 29473TIP3 H244994 10.258 6.735 1.451 -0.7336 0.6006 2.1468 29474TIP3 OH244995 0.562 6.610 13.133 -0.0330 -0.1697 -0.0012 29474TIP3 H144996 0.522 6.556 13.065 0.3545 1.1941 -1.3654 29474TIP3 H244997 0.647 6.569 13.148 0.6257 0.4873 -1.6568 29475TIP3 OH244998 6.728 5.865 3.285 -0.1057 0.1740 -0.2920 29475TIP3 H144999 6.655 5.822 3.240 0.1142 -0.6797 0.1660 29475TIP3 H245000 6.688 5.903 3.363 -0.2087 0.4257 -0.4626 29476TIP3 OH245001 7.102 11.343 12.194 -0.2840 -0.0381 -0.2344 29476TIP3 H145002 7.067 11.415 12.246 2.5674 0.2503 1.4580 29476TIP3 H245003 7.157 11.386 12.128 1.4328 -0.5963 0.7844 29477TIP3 OH245004 8.591 2.265 3.721 -0.0105 0.3115 0.7181 29477TIP3 H145005 8.516 2.239 3.667 1.2147 0.0887 -0.9470 29477TIP3 H245006 8.584 2.210 3.800 -1.1682 -0.2518 0.2454 29478TIP3 OH245007 5.952 1.825 0.594 -0.3786 0.2531 -0.3383 29478TIP3 H145008 5.994 1.862 0.517 -0.3167 -0.2693 -0.5630 29478TIP3 H245009 5.883 1.768 0.559 -0.3681 0.0332 -0.0115 29479TIP3 OH245010 6.539 3.080 2.937 -0.3642 0.2307 0.3922 29479TIP3 H145011 6.528 3.051 3.027 0.1752 0.3516 0.4960 29479TIP3 H245012 6.611 3.027 2.902 -1.0405 -0.3271 -0.1945 29480TIP3 OH245013 10.937 10.485 1.421 0.0953 0.2925 0.1298 29480TIP3 H145014 10.901 10.414 1.473 0.2042 1.2530 1.5526 29480TIP3 H245015 10.881 10.560 1.440 1.0707 1.0542 0.0890 29481TIP3 OH245016 10.801 4.588 4.611 0.2517 -0.1334 0.1137 29481TIP3 H145017 10.811 4.645 4.687 2.3425 0.4645 -0.5229 29481TIP3 H245018 10.829 4.502 4.642 1.4561 0.1873 -0.0326 29482TIP3 OH245019 8.118 2.929 11.849 -0.7665 0.3258 0.0308 29482TIP3 H145020 8.166 2.947 11.930 -0.5022 -1.0442 0.2053 29482TIP3 H245021 8.150 2.993 11.786 2.1306 -1.2010 -0.1888 29483TIP3 OH245022 10.530 4.155 3.526 -0.2451 -0.3111 0.0973 29483TIP3 H145023 10.448 4.153 3.574 -0.9083 -0.3531 -1.0143 29483TIP3 H245024 10.513 4.208 3.448 0.3160 -1.5728 -0.9321 29484TIP3 OH245025 0.625 2.689 3.963 0.0291 -0.0592 -0.2220 29484TIP3 H145026 0.566 2.639 3.907 -1.4323 2.5514 -1.2117 29484TIP3 H245027 0.712 2.653 3.944 -0.7740 -1.2787 -1.8892 29485TIP3 OH245028 3.788 9.305 3.712 -0.4726 -0.4317 -0.5200 29485TIP3 H145029 3.849 9.237 3.685 1.2730 0.3902 1.1136 29485TIP3 H245030 3.836 9.387 3.698 -1.1128 0.2315 0.9288 29486TIP3 OH245031 11.572 7.987 1.708 0.2119 0.1779 0.6384 29486TIP3 H145032 11.573 7.950 1.620 0.7441 -1.0405 1.1369 29486TIP3 H245033 11.480 7.989 1.732 0.1489 -0.5152 0.4687 29487TIP3 OH245034 10.441 3.381 2.067 0.3976 0.8804 -0.2158 29487TIP3 H145035 10.448 3.298 2.019 -0.4826 0.8739 -0.3508 29487TIP3 H245036 10.448 3.448 2.000 -1.3135 0.8650 -0.4551 29488TIP3 OH245037 10.347 10.382 10.026 0.0851 -0.1527 0.0391 29488TIP3 H145038 10.311 10.300 9.992 1.0067 -1.4150 1.9218 29488TIP3 H245039 10.273 10.425 10.070 -0.0908 -0.6972 0.2860 29489TIP3 OH245040 6.495 11.338 0.642 0.0622 0.0088 -0.1727 29489TIP3 H145041 6.450 11.422 0.655 0.4416 0.7505 -3.0490 29489TIP3 H245042 6.434 11.273 0.676 -1.6995 1.2377 -0.8264 29490TIP3 OH245043 10.132 3.540 1.847 -0.1955 -0.0926 -0.2969 29490TIP3 H145044 10.209 3.572 1.894 -1.0394 0.9104 0.4792 29490TIP3 H245045 10.079 3.619 1.833 -1.3334 -0.8381 -0.3082 29491TIP3 OH245046 0.856 11.275 2.134 -0.6275 -0.2843 -0.4852 29491TIP3 H145047 0.780 11.315 2.176 1.5145 1.9566 1.6669 29491TIP3 H245048 0.879 11.336 2.063 -0.3513 -0.4884 -0.5727 29492TIP3 OH245049 2.384 1.113 1.701 0.5848 -0.1385 0.4697 29492TIP3 H145050 2.372 1.055 1.626 0.4682 0.7558 -0.2180 29492TIP3 H245051 2.402 1.054 1.775 1.2551 -1.0100 -0.3645 29493TIP3 OH245052 0.799 2.928 13.526 0.1194 0.0795 0.3194 29493TIP3 H145053 0.893 2.927 13.542 0.0087 0.3116 1.0219 29493TIP3 H245054 0.759 2.923 13.613 -0.5027 1.8330 0.1827 29494TIP3 OH245055 2.565 4.018 11.745 0.2712 -0.1562 1.2181 29494TIP3 H145056 2.650 4.060 11.733 0.3088 -0.1779 1.4065 29494TIP3 H245057 2.583 3.925 11.729 -0.2349 0.1258 -1.3471 29495TIP3 OH245058 3.582 2.170 4.443 0.3587 -0.3705 0.4017 29495TIP3 H145059 3.642 2.241 4.467 1.4341 -1.1601 0.0914 29495TIP3 H245060 3.603 2.099 4.503 0.3326 -0.9578 -0.2746 29496TIP3 OH245061 0.426 3.879 4.315 -0.6726 0.0853 0.7604 29496TIP3 H145062 0.397 3.903 4.403 -0.5266 -1.9298 1.4135 29496TIP3 H245063 0.407 3.786 4.309 -1.4792 0.3541 -1.6903 29497TIP3 OH245064 11.563 9.944 3.400 -0.4248 -0.2521 0.5430 29497TIP3 H145065 11.489 9.955 3.460 -0.2057 -4.0087 1.8345 29497TIP3 H245066 11.622 9.885 3.447 0.7058 -1.8469 -2.6024 29498TIP3 OH245067 10.214 3.598 3.120 0.1477 0.0973 0.0094 29498TIP3 H145068 10.180 3.553 3.197 0.5361 -0.1478 0.0446 29498TIP3 H245069 10.158 3.675 3.109 -1.9737 -1.5076 -1.3592 29499TIP3 OH245070 10.769 11.386 4.505 0.0432 0.1156 0.5441 29499TIP3 H145071 10.687 11.342 4.531 1.1708 -2.1024 0.6133 29499TIP3 H245072 10.779 11.457 4.568 -2.1465 0.8550 0.1350 29500TIP3 OH245073 8.600 4.156 10.476 0.0760 -0.4023 0.4780 29500TIP3 H145074 8.596 4.123 10.387 1.3647 -3.3999 1.4032 29500TIP3 H245075 8.542 4.232 10.476 -0.0849 -0.3781 -2.8228 29501TIP3 OH245076 1.848 2.562 3.553 0.1711 -0.1829 0.0805 29501TIP3 H145077 1.767 2.522 3.585 -0.8328 1.2669 -0.5545 29501TIP3 H245078 1.902 2.574 3.631 -0.6106 -0.3062 0.6500 29502TIP3 OH245079 11.469 0.995 2.815 0.1317 -0.7950 -0.3321 29502TIP3 H145080 11.389 1.043 2.834 1.2345 0.7708 0.5972 29502TIP3 H245081 11.453 0.907 2.850 -0.4523 0.0604 1.6972 29503TIP3 OH245082 5.966 8.281 0.204 0.3739 -0.2823 -0.2231 29503TIP3 H145083 6.040 8.297 0.263 -0.1252 -1.5327 0.8118 29503TIP3 H245084 5.903 8.349 0.227 -0.1536 -1.2426 1.3379 29504TIP3 OH245085 1.693 6.555 10.703 -0.9267 -0.2401 -0.1476 29504TIP3 H145086 1.730 6.642 10.688 0.7926 -1.2666 -2.4888 29504TIP3 H245087 1.609 6.572 10.746 -0.6189 2.5385 -0.4472 29505TIP3 OH245088 3.278 6.434 0.229 0.2777 -0.1863 -0.1217 29505TIP3 H145089 3.255 6.525 0.213 1.1434 0.3014 1.2880 29505TIP3 H245090 3.202 6.385 0.198 -0.1648 1.0013 -0.9714 29506TIP3 OH245091 7.399 11.381 11.608 -0.0612 0.3754 0.0041 29506TIP3 H145092 7.456 11.442 11.563 -0.7081 0.0281 -1.3435 29506TIP3 H245093 7.458 11.325 11.658 0.5608 1.7875 0.9147 29507TIP3 OH245094 3.388 3.332 13.307 -0.1871 -0.0489 0.1648 29507TIP3 H145095 3.313 3.277 13.281 2.6551 -5.2726 1.5439 29507TIP3 H245096 3.378 3.343 13.402 0.7026 -0.7473 0.3500 29508TIP3 OH245097 3.280 1.161 2.299 -0.1561 -0.0515 -0.1369 29508TIP3 H145098 3.267 1.182 2.391 0.8192 -1.8893 0.4832 29508TIP3 H245099 3.369 1.191 2.280 -0.3222 0.2416 -0.4692 29509TIP3 OH245100 8.357 6.855 12.164 -0.0346 -0.6532 0.5943 29509TIP3 H145101 8.299 6.792 12.206 -0.0995 -0.2466 1.1221 29509TIP3 H245102 8.409 6.803 12.103 -0.1933 -1.1895 0.9116 29510TIP3 OH245103 11.479 11.363 9.437 -0.2235 -0.3155 0.3923 29510TIP3 H145104 11.502 11.274 9.409 -2.2572 -0.6895 -0.2247 29510TIP3 H245105 11.426 11.351 9.515 -1.0902 0.2846 -0.0833 29511TIP3 OH245106 2.295 10.338 0.889 0.6707 0.2758 0.0030 29511TIP3 H145107 2.302 10.368 0.798 0.9110 1.8379 0.4944 29511TIP3 H245108 2.201 10.325 0.902 0.5755 0.6224 -0.3012 29512TIP3 OH245109 8.638 4.599 2.207 -0.4375 0.1723 -0.4194 29512TIP3 H145110 8.584 4.641 2.274 0.5204 -1.6378 1.6179 29512TIP3 H245111 8.646 4.508 2.237 1.3574 -0.3038 -2.1709 29513TIP3 OH245112 9.427 3.811 0.185 0.5223 0.4119 -0.5447 29513TIP3 H145113 9.407 3.843 0.097 -0.9011 1.7449 0.2012 29513TIP3 H245114 9.460 3.889 0.231 0.4634 -0.0758 0.3358 29514TIP3 OH245115 2.079 10.389 12.573 -0.4255 -0.3776 -0.0499 29514TIP3 H145116 2.124 10.457 12.622 0.2474 -1.1180 0.3937 29514TIP3 H245117 2.053 10.325 12.639 -0.2591 -0.9772 -0.5483 29515TIP3 OH245118 1.954 1.215 1.735 -0.5703 0.3880 -0.3875 29515TIP3 H145119 1.941 1.142 1.797 -0.4222 0.9467 0.3156 29515TIP3 H245120 2.013 1.275 1.781 0.5130 0.2568 -1.5589 29516TIP3 OH245121 2.398 2.805 3.162 -0.0331 0.0893 -0.1984 29516TIP3 H145122 2.488 2.773 3.159 -0.1263 -0.4351 1.6332 29516TIP3 H245123 2.386 2.836 3.252 -1.2699 1.4339 -0.7780 29517TIP3 OH245124 1.952 8.213 4.093 0.0793 0.8619 -0.0297 29517TIP3 H145125 1.879 8.166 4.133 -1.7814 3.4401 -0.1518 29517TIP3 H245126 1.928 8.220 4.001 1.4092 0.2243 -0.4607 29518TIP3 OH245127 5.247 9.300 1.710 -0.2542 0.1517 0.2017 29518TIP3 H145128 5.251 9.215 1.667 -1.1537 0.1823 0.0290 29518TIP3 H245129 5.250 9.280 1.804 1.1007 0.0431 0.1470 29519TIP3 OH245130 8.696 5.040 3.018 -0.2519 -0.2541 -0.6404 29519TIP3 H145131 8.743 5.118 2.989 0.3229 -0.7316 -1.0198 29519TIP3 H245132 8.632 5.072 3.080 -0.7139 0.6505 -1.5626 29520TIP3 OH245133 8.454 7.466 13.013 -0.1250 0.2177 -0.2774 29520TIP3 H145134 8.503 7.386 13.032 1.2942 0.7748 -1.4497 29520TIP3 H245135 8.426 7.457 12.922 -0.3498 0.8683 -0.2805 29521TIP3 OH245136 10.239 3.231 10.590 0.0955 0.3124 -0.0205 29521TIP3 H145137 10.198 3.145 10.582 1.5923 -0.5578 1.1160 29521TIP3 H245138 10.324 3.221 10.547 -0.3156 1.7010 -1.2290 29522TIP3 OH245139 7.507 6.497 12.219 -0.0362 0.1604 -0.1401 29522TIP3 H145140 7.545 6.427 12.273 -1.5860 0.1314 0.9906 29522TIP3 H245141 7.582 6.548 12.189 1.0828 -1.5219 -0.3522 29523TIP3 OH245142 9.839 4.567 10.492 -0.1993 -0.4815 -0.3176 29523TIP3 H145143 9.760 4.616 10.471 -1.1678 -2.2434 -1.0503 29523TIP3 H245144 9.840 4.562 10.588 -0.5400 0.2203 -0.2731 29524TIP3 OH245145 1.932 4.990 10.816 0.3122 -0.4582 0.3180 29524TIP3 H145146 1.952 5.028 10.730 0.8721 0.4199 0.8270 29524TIP3 H245147 1.846 4.950 10.805 0.9336 -1.5159 -1.0269 29525TIP3 OH245148 10.632 2.534 2.583 0.2741 0.1162 -0.7821 29525TIP3 H145149 10.578 2.474 2.532 0.0477 0.7897 -1.3630 29525TIP3 H245150 10.652 2.605 2.521 -2.0432 2.2185 0.7233 29526TIP3 OH245151 10.883 4.613 3.937 0.1033 -0.1677 0.2173 29526TIP3 H145152 10.937 4.534 3.935 -0.9440 -0.8996 0.0178 29526TIP3 H245153 10.944 4.683 3.959 1.1639 -0.9391 -0.1656 29527TIP3 OH245154 11.287 2.414 13.139 0.0069 0.3268 -0.5131 29527TIP3 H145155 11.196 2.432 13.158 -0.0703 -0.8865 0.3891 29527TIP3 H245156 11.287 2.386 13.047 -1.0544 -2.6422 0.2743 29528TIP3 OH245157 5.228 3.499 2.439 -0.1953 0.2984 -0.2378 29528TIP3 H145158 5.181 3.505 2.522 0.2370 0.0590 0.0297 29528TIP3 H245159 5.310 3.547 2.454 -0.2467 0.5139 -0.6211 29529TIP3 OH245160 10.659 2.883 0.755 0.4531 0.0393 -0.2700 29529TIP3 H145161 10.635 2.887 0.848 -0.1363 -1.4877 -0.3340 29529TIP3 H245162 10.701 2.798 0.745 2.1536 0.9217 -1.0603 29530TIP3 OH245163 9.344 9.128 2.560 -0.1404 0.1269 0.0796 29530TIP3 H145164 9.304 9.042 2.573 2.0619 -0.8212 1.0334 29530TIP3 H245165 9.283 9.189 2.603 -1.3179 -1.0271 0.1182 29531TIP3 OH245166 9.412 6.166 3.944 0.1500 -0.3826 -0.0515 29531TIP3 H145167 9.378 6.114 3.871 -1.4989 -0.7882 0.9587 29531TIP3 H245168 9.421 6.103 4.016 -1.0489 0.5551 0.9391 29532TIP3 OH245169 0.566 11.098 1.323 -0.0085 0.1728 -0.2002 29532TIP3 H145170 0.619 11.143 1.389 1.3066 -3.2949 1.3570 29532TIP3 H245171 0.604 11.011 1.317 -2.5943 -0.9510 -2.6840 29533TIP3 OH245172 1.573 6.639 13.386 0.0917 -0.4742 -0.0361 29533TIP3 H145173 1.482 6.669 13.386 -0.5086 -2.0048 -2.0754 29533TIP3 H245174 1.623 6.714 13.356 -0.8291 -0.2406 -1.0716 29534TIP3 OH245175 10.905 6.754 3.033 -0.1946 0.2234 -0.4794 29534TIP3 H145176 10.885 6.749 2.940 -1.7062 -0.7147 -0.1306 29534TIP3 H245177 10.848 6.822 3.067 -0.8265 -0.5454 0.0350 29535TIP3 OH245178 5.787 6.818 0.804 0.3910 0.2623 -0.1252 29535TIP3 H145179 5.811 6.906 0.834 -1.4982 0.6159 0.4757 29535TIP3 H245180 5.834 6.759 0.862 1.9915 0.8201 -0.7742 29536TIP3 OH245181 1.920 6.617 11.578 -0.6472 -0.1330 -0.1455 29536TIP3 H145182 1.913 6.711 11.595 -1.3380 -0.4430 1.4594 29536TIP3 H245183 1.832 6.592 11.550 -0.1277 -0.0839 -1.9058 29537TIP3 OH245184 10.517 4.088 12.621 0.3365 -0.2335 0.3588 29537TIP3 H145185 10.507 4.163 12.562 2.1082 -1.2316 -1.3024 29537TIP3 H245186 10.453 4.024 12.589 1.2490 -0.7473 -0.4953 29538TIP3 OH245187 9.196 7.673 12.141 0.0758 0.1122 -0.1976 29538TIP3 H145188 9.127 7.708 12.197 1.3666 1.4835 0.6205 29538TIP3 H245189 9.184 7.579 12.144 -1.8791 0.3125 -0.2724 29539TIP3 OH245190 5.287 5.562 13.511 0.0763 0.7386 0.3573 29539TIP3 H145191 5.380 5.561 13.485 -0.2111 -0.7554 -0.8104 29539TIP3 H245192 5.242 5.600 13.436 -0.2196 2.1320 1.2132 29540TIP3 OH245193 11.154 9.264 3.443 -0.5300 0.2184 0.7152 29540TIP3 H145194 11.202 9.297 3.367 -2.1962 -0.3733 -0.6600 29540TIP3 H245195 11.220 9.221 3.497 0.9610 2.0131 0.4166 29541TIP3 OH245196 4.700 5.152 4.840 -0.4948 -0.5510 0.1076 29541TIP3 H145197 4.698 5.085 4.908 2.7856 0.4617 1.3607 29541TIP3 H245198 4.628 5.211 4.863 -1.5076 -1.9663 0.7425 29542TIP3 OH245199 3.286 8.022 12.454 -0.5225 0.0407 -0.7641 29542TIP3 H145200 3.204 8.012 12.406 -1.6668 1.8270 0.6298 29542TIP3 H245201 3.292 8.117 12.470 2.7968 0.2501 -2.3797 29543TIP3 OH245202 10.937 5.190 12.831 -0.4031 0.2632 0.0310 29543TIP3 H145203 10.955 5.167 12.922 -0.1828 1.0672 0.2001 29543TIP3 H245204 11.009 5.150 12.782 -0.2830 0.1972 0.2593 29544TIP3 OH245205 5.918 4.059 3.853 0.1734 0.1589 -0.7071 29544TIP3 H145206 5.979 3.992 3.885 -0.4507 -0.1153 -0.0702 29544TIP3 H245207 5.845 4.056 3.915 0.0855 1.3539 -0.7342 29545TIP3 OH245208 0.137 11.187 12.217 -0.2346 -0.4124 -0.0897 29545TIP3 H145209 0.075 11.123 12.251 -1.7606 1.4648 0.8144 29545TIP3 H245210 0.098 11.217 12.135 0.8709 -1.1834 -0.9192 29546TIP3 OH245211 3.143 9.280 0.805 0.1246 -0.4662 -0.5634 29546TIP3 H145212 3.199 9.204 0.823 0.6903 -0.2659 -1.4173 29546TIP3 H245213 3.118 9.312 0.892 0.5829 -1.1100 -0.1792 29547TIP3 OH245214 2.008 6.720 3.984 0.1912 -0.1684 -0.0398 29547TIP3 H145215 1.942 6.735 3.916 1.0726 2.5826 -0.4469 29547TIP3 H245216 1.958 6.713 4.065 -0.7523 -1.5142 -0.7027 29548TIP3 OH245217 9.828 2.828 10.020 0.0598 -0.1824 0.3281 29548TIP3 H145218 9.739 2.861 10.009 0.6993 1.5990 0.1905 29548TIP3 H245219 9.879 2.874 9.954 1.0160 -1.5593 0.0604 29549TIP3 OH245220 10.265 6.127 11.011 0.0914 0.2982 -0.0576 29549TIP3 H145221 10.277 6.134 10.916 -0.7351 0.2777 -0.1686 29549TIP3 H245222 10.345 6.083 11.042 0.3653 0.3009 -0.7405 29550TIP3 OH245223 7.600 9.673 3.512 -0.4744 -0.3055 -0.4071 29550TIP3 H145224 7.578 9.738 3.578 -0.7263 0.2149 -0.9842 29550TIP3 H245225 7.693 9.655 3.525 -0.4982 -0.1264 0.0100 29551TIP3 OH245226 9.232 2.202 2.691 -0.2243 -0.3685 0.3169 29551TIP3 H145227 9.234 2.178 2.783 0.4195 2.3824 1.1300 29551TIP3 H245228 9.152 2.254 2.682 0.3246 0.3868 -0.3629 29552TIP3 OH245229 9.506 3.687 4.979 0.0575 -0.1403 0.7456 29552TIP3 H145230 9.594 3.707 5.013 0.7973 0.7720 -1.5305 29552TIP3 H245231 9.454 3.765 5.000 0.4943 0.3911 -0.0677 29553TIP3 OH245232 6.145 6.878 1.914 -0.5715 0.2803 -0.3985 29553TIP3 H145233 6.131 6.811 1.980 2.3926 0.0747 0.1752 29553TIP3 H245234 6.061 6.888 1.870 -2.0047 -1.2408 1.8574 29554TIP3 OH245235 8.812 10.068 12.558 -0.5316 -0.3661 -0.0784 29554TIP3 H145236 8.870 10.065 12.482 -1.7529 -0.7099 -1.0240 29554TIP3 H245237 8.831 9.986 12.605 0.8362 0.2444 0.4805 29555TIP3 OH245238 5.953 10.894 8.722 0.2270 -0.6522 0.1354 29555TIP3 H145239 5.989 10.819 8.769 1.5926 -0.9943 -1.3458 29555TIP3 H245240 5.876 10.860 8.677 -2.0530 0.0429 3.1994 29556TIP3 OH245241 11.057 2.940 3.304 -0.5089 0.2571 -0.1758 29556TIP3 H145242 11.000 3.004 3.262 -1.1274 1.4904 2.3430 29556TIP3 H245243 11.004 2.904 3.375 1.1237 -0.1669 0.8953 29557TIP3 OH245244 2.871 6.010 12.118 0.0764 -0.2007 0.4384 29557TIP3 H145245 2.802 6.075 12.126 1.4479 1.1450 1.9964 29557TIP3 H245246 2.925 6.041 12.046 -0.1380 -0.4680 0.1623 29558TIP3 OH245247 7.903 0.221 13.521 -0.1461 -0.2599 0.2092 29558TIP3 H145248 7.813 0.215 13.491 -0.3745 -0.1056 0.8513 29558TIP3 H245249 7.950 0.154 13.471 -0.4439 0.2081 -0.7247 29559TIP3 OH245250 2.182 4.059 10.336 -0.1061 0.4385 -0.0421 29559TIP3 H145251 2.137 4.131 10.381 -2.0186 1.8218 -3.7246 29559TIP3 H245252 2.111 4.003 10.303 0.9108 0.8201 -3.2055 29560TIP3 OH245253 3.700 7.890 2.134 -0.1562 -0.5669 -0.2782 29560TIP3 H145254 3.672 7.947 2.062 -0.3810 -0.1662 0.1194 29560TIP3 H245255 3.653 7.923 2.210 0.9005 -0.2900 0.2803 29561TIP3 OH245256 8.688 7.887 3.468 -0.3162 0.1058 -0.1504 29561TIP3 H145257 8.745 7.842 3.406 -1.2882 -0.2297 -0.8150 29561TIP3 H245258 8.748 7.924 3.532 0.5371 -2.2480 0.5265 29562TIP3 OH245259 10.620 5.677 10.786 -0.3070 0.0893 -0.8206 29562TIP3 H145260 10.536 5.644 10.754 -0.2441 -1.1155 0.1866 29562TIP3 H245261 10.643 5.619 10.858 -0.6987 2.9678 1.8476 29563TIP3 OH245262 7.267 11.188 2.842 0.2144 -0.3049 0.1998 29563TIP3 H145263 7.347 11.239 2.831 0.1494 -0.7323 -3.5016 29563TIP3 H245264 7.197 11.253 2.849 0.3510 0.2750 -2.5375 29564TIP3 OH245265 9.552 7.668 10.563 0.1184 -0.2774 0.5316 29564TIP3 H145266 9.511 7.744 10.605 0.0419 0.7714 -1.3571 29564TIP3 H245267 9.479 7.618 10.527 0.3196 0.4995 -1.0338 29565TIP3 OH245268 8.442 1.570 5.041 -0.1378 -0.1313 0.1157 29565TIP3 H145269 8.462 1.488 5.086 0.8294 0.5859 1.0593 29565TIP3 H245270 8.385 1.545 4.969 -2.2550 -1.2770 2.0661 29566TIP3 OH245271 11.307 1.530 10.294 -0.2551 -0.2121 -0.6638 29566TIP3 H145272 11.373 1.545 10.361 -0.0392 -0.5664 -0.7984 29566TIP3 H245273 11.232 1.493 10.341 -0.6680 0.9409 -0.3790 29567TIP3 OH245274 1.610 0.334 0.436 0.2905 0.4215 -0.3179 29567TIP3 H145275 1.616 0.348 0.342 -0.3367 0.0308 -0.4175 29567TIP3 H245276 1.566 0.412 0.469 0.6785 0.6449 -0.3180 29568TIP3 OH245277 1.306 10.530 0.565 0.3890 -0.0708 0.1070 29568TIP3 H145278 1.240 10.524 0.496 -0.5375 -0.1733 0.9795 29568TIP3 H245279 1.390 10.522 0.519 -0.2447 -2.2843 -0.7663 29569TIP3 OH245280 4.487 10.408 1.768 0.1816 0.0136 0.3012 29569TIP3 H145281 4.468 10.372 1.682 -2.4788 0.1869 0.7285 29569TIP3 H245282 4.570 10.454 1.758 0.4534 -0.8585 -1.8693 29570TIP3 OH245283 8.015 4.746 0.013 0.5766 0.3807 0.0244 29570TIP3 H145284 7.989 4.741 0.104 -0.0990 0.1166 -0.1793 29570TIP3 H245285 8.075 4.672 0.001 0.2158 0.0710 0.1127 29571TIP3 OH245286 8.670 3.468 1.816 0.2231 0.1353 -0.0481 29571TIP3 H145287 8.693 3.376 1.807 0.4051 -0.0029 1.4626 29571TIP3 H245288 8.683 3.487 1.909 -2.8310 0.8539 0.3639 29572TIP3 OH245289 1.468 6.667 8.787 -0.4309 0.6491 -0.5147 29572TIP3 H145290 1.541 6.650 8.847 -0.4585 0.0358 -0.6462 29572TIP3 H245291 1.414 6.731 8.833 -1.5429 -1.3181 1.0443 29573TIP3 OH245292 7.363 1.458 4.279 0.6253 0.3330 0.0695 29573TIP3 H145293 7.424 1.492 4.344 -0.8581 0.5509 1.3950 29573TIP3 H245294 7.340 1.371 4.310 1.0798 -0.1882 -1.0057 29574TIP3 OH245295 4.091 0.473 2.157 -0.0677 0.0444 0.1017 29574TIP3 H145296 4.049 0.521 2.229 1.0391 1.5743 -0.2122 29574TIP3 H245297 4.176 0.446 2.193 1.0443 1.9003 -0.9043 29575TIP3 OH245298 11.500 9.765 1.265 -0.3753 -0.7415 -0.1755 29575TIP3 H145299 11.409 9.763 1.296 0.2283 1.4690 2.1243 29575TIP3 H245300 11.546 9.704 1.322 -0.2641 -1.2051 -0.7606 29576TIP3 OH245301 10.736 3.179 2.615 0.1098 -0.0294 0.1074 29576TIP3 H145302 10.652 3.138 2.632 0.8322 -1.2241 0.9462 29576TIP3 H245303 10.801 3.113 2.639 1.2898 0.6052 -1.1754 29577TIP3 OH245304 2.567 0.214 2.562 -0.0129 -0.2262 0.2491 29577TIP3 H145305 2.607 0.251 2.641 0.2942 1.9192 -0.8235 29577TIP3 H245306 2.632 0.230 2.493 -1.1470 -0.0841 -0.8214 29578TIP3 OH245307 7.881 6.604 1.832 0.5568 0.0093 0.1189 29578TIP3 H145308 7.866 6.545 1.906 -0.8665 0.2623 0.0728 29578TIP3 H245309 7.956 6.656 1.857 1.7188 -1.6549 0.2596 29579TIP3 OH245310 2.672 0.617 3.733 -0.1595 0.2559 -0.1839 29579TIP3 H145311 2.587 0.628 3.690 -0.3708 0.0393 0.1719 29579TIP3 H245312 2.716 0.550 3.682 -0.7610 -0.6363 0.4496 29580TIP3 OH245313 9.050 8.450 2.332 1.0590 0.7716 0.0205 29580TIP3 H145314 9.106 8.377 2.308 1.1267 0.2042 1.7797 29580TIP3 H245315 8.987 8.413 2.394 -0.2898 1.7391 -0.7196 29581TIP3 OH245316 7.878 1.959 1.798 0.4195 -0.2101 -0.3090 29581TIP3 H145317 7.783 1.952 1.807 0.3488 0.3688 -0.5545 29581TIP3 H245318 7.899 1.907 1.721 0.4128 -1.0609 0.2549 29582TIP3 OH245319 11.025 10.220 11.841 -0.2629 -0.1613 -0.5499 29582TIP3 H145320 11.030 10.310 11.809 0.8512 0.3866 1.0445 29582TIP3 H245321 11.109 10.181 11.818 -0.5080 -0.6125 -0.6907 29583TIP3 OH245322 7.876 0.584 10.228 -0.2620 0.5134 0.5552 29583TIP3 H145323 7.950 0.638 10.257 0.4677 0.0187 -0.3286 29583TIP3 H245324 7.848 0.625 10.146 -1.3776 1.0563 1.1905 29584TIP3 OH245325 6.810 4.624 0.326 -0.7296 -0.0193 0.5349 29584TIP3 H145326 6.883 4.579 0.368 -0.1786 0.1121 -0.2606 29584TIP3 H245327 6.815 4.714 0.358 -0.4374 0.0287 0.3630 29585TIP3 OH245328 11.197 5.987 9.523 -0.3489 1.1605 -0.2429 29585TIP3 H145329 11.227 6.026 9.605 -3.6335 1.6906 0.8198 29585TIP3 H245330 11.120 5.936 9.547 -0.8101 0.4684 -2.8718 29586TIP3 OH245331 4.274 1.114 4.760 0.0639 -0.8190 -0.4881 29586TIP3 H145332 4.202 1.174 4.738 1.5602 1.3526 0.1797 29586TIP3 H245333 4.236 1.053 4.823 -0.9178 1.1099 0.8907 29587TIP3 OH245334 6.287 10.496 10.344 0.4713 0.0179 0.4073 29587TIP3 H145335 6.363 10.447 10.377 0.9401 0.0497 -0.5601 29587TIP3 H245336 6.248 10.437 10.278 0.0839 0.2948 0.3872 29588TIP3 OH245337 10.871 6.850 1.831 0.3687 -0.4357 -0.2384 29588TIP3 H145338 10.895 6.788 1.762 -0.8535 -0.4863 -0.6392 29588TIP3 H245339 10.943 6.913 1.833 1.7341 -1.9433 0.3009 29589TIP3 OH245340 0.551 7.615 1.824 0.4625 0.2276 -0.4096 29589TIP3 H145341 0.515 7.687 1.772 -0.2781 0.3428 0.2493 29589TIP3 H245342 0.479 7.587 1.880 1.0182 -0.4126 -0.0004 29590TIP3 OH245343 5.832 10.962 13.521 0.4845 -0.2183 0.0871 29590TIP3 H145344 5.859 10.900 13.588 0.9522 0.4980 0.5775 29590TIP3 H245345 5.904 11.025 13.516 1.6635 -1.5751 -2.8310 29591TIP3 OH245346 5.399 2.456 1.764 -0.8790 -0.1869 -0.2949 29591TIP3 H145347 5.305 2.446 1.748 -1.0187 -1.4212 1.0604 29591TIP3 H245348 5.404 2.495 1.852 -0.1296 0.7034 -0.7237 29592TIP3 OH245349 6.080 2.749 11.821 0.0998 0.4240 0.0244 29592TIP3 H145350 6.068 2.675 11.761 -2.1984 1.0182 -0.3435 29592TIP3 H245351 6.004 2.745 11.880 0.8103 1.5279 1.0622 29593TIP3 OH245352 0.660 8.536 11.730 -0.3344 0.1459 -0.5892 29593TIP3 H145353 0.702 8.487 11.660 -0.6562 0.5080 -1.0436 29593TIP3 H245354 0.633 8.618 11.689 0.2344 0.7268 0.1688 29594TIP3 OH245355 10.201 10.543 13.478 -0.7005 -0.1982 0.4623 29594TIP3 H145356 10.128 10.587 13.434 -1.2574 -0.8805 0.7002 29594TIP3 H245357 10.161 10.496 13.551 0.2537 1.2643 2.0028 29595TIP3 OH245358 4.250 5.112 2.727 -0.5625 0.2109 -0.2250 29595TIP3 H145359 4.250 5.169 2.650 -2.6218 1.5661 0.6716 29595TIP3 H245360 4.212 5.030 2.696 -1.8563 0.9096 -0.6050 29596TIP3 OH245361 9.147 6.719 4.724 0.4931 -0.9391 -0.7385 29596TIP3 H145362 9.196 6.689 4.801 2.5648 -0.6622 -1.8799 29596TIP3 H245363 9.095 6.643 4.699 2.2903 -2.1675 -0.9573 29597TIP3 OH245364 1.755 11.149 11.703 -0.0743 0.8284 0.4607 29597TIP3 H145365 1.829 11.089 11.713 -0.1470 0.8947 1.5864 29597TIP3 H245366 1.786 11.232 11.740 -0.5329 0.9995 0.4725 29598TIP3 OH245367 8.909 4.278 3.785 0.4496 0.6595 0.2321 29598TIP3 H145368 8.845 4.207 3.785 0.6833 0.2984 -2.8113 29598TIP3 H245369 8.869 4.346 3.731 1.6244 1.4186 0.2892 29599TIP3 OH245370 2.455 8.936 0.561 0.2363 1.0138 -0.1518 29599TIP3 H145371 2.479 8.868 0.497 -2.6781 -1.1987 0.8611 29599TIP3 H245372 2.502 8.912 0.641 -1.4039 -0.4297 0.4428 29600TIP3 OH245373 7.062 3.595 10.336 -0.5068 0.4175 -0.6185 29600TIP3 H145374 6.982 3.647 10.326 -1.1502 -0.2443 0.8559 29600TIP3 H245375 7.075 3.589 10.430 0.1062 -1.2635 -0.7764 29601TIP3 OH245376 8.050 1.666 1.919 -0.0205 -0.0182 0.6071 29601TIP3 H145377 8.085 1.589 1.964 1.5905 0.0831 -0.3807 29601TIP3 H245378 7.963 1.640 1.891 -0.6000 -0.4902 2.6981 29602TIP3 OH245379 0.039 1.172 3.106 -0.3927 0.6258 0.0195 29602TIP3 H145380 0.037 1.260 3.143 1.1306 0.6341 0.1637 29602TIP3 H245381 0.070 1.117 3.178 -2.2576 -0.2156 0.2258 29603TIP3 OH245382 4.579 2.130 0.046 0.2466 0.2367 0.6425 29603TIP3 H145383 4.627 2.054 0.079 0.2590 -0.4804 -0.9139 29603TIP3 H245384 4.647 2.189 0.014 0.1590 -0.2919 -0.5603 29604TIP3 OH245385 10.932 1.153 3.459 0.1715 0.0562 -0.0448 29604TIP3 H145386 10.985 1.124 3.534 -2.2824 -0.3376 1.6667 29604TIP3 H245387 10.856 1.095 3.459 0.4546 -0.5220 -3.4704 29605TIP3 OH245388 2.329 7.959 4.243 0.7369 0.4750 -0.2972 29605TIP3 H145389 2.341 8.053 4.255 1.1693 0.4981 -0.8777 29605TIP3 H245390 2.414 7.921 4.263 0.2274 0.0711 1.1999 29606TIP3 OH245391 6.226 1.188 9.937 -0.0173 -0.9976 -0.3807 29606TIP3 H145392 6.190 1.102 9.956 -1.7450 -0.4159 -0.8423 29606TIP3 H245393 6.201 1.206 9.846 0.7214 -0.2050 -0.4448 29607TIP3 OH245394 0.565 2.166 3.314 0.0305 0.6046 -0.3218 29607TIP3 H145395 0.660 2.155 3.324 -0.1474 0.1006 0.9359 29607TIP3 H245396 0.548 2.142 3.223 1.0886 0.5580 -0.5217 29608TIP3 OH245397 0.137 5.164 12.862 0.1901 -0.0164 -0.2687 29608TIP3 H145398 0.100 5.081 12.892 -1.5760 1.0628 0.7334 29608TIP3 H245399 0.189 5.196 12.936 2.7731 -1.2320 -1.4542 29609TIP3 OH245400 10.183 7.828 11.948 -0.1226 -0.3201 -0.0119 29609TIP3 H145401 10.238 7.841 11.871 0.5538 -1.6612 0.2088 29609TIP3 H245402 10.179 7.733 11.958 -0.2852 -0.1685 1.5412 29610TIP3 OH245403 0.597 3.514 4.035 -0.3527 0.3019 -0.1158 29610TIP3 H145404 0.506 3.538 4.055 0.1004 2.0146 0.0659 29610TIP3 H245405 0.603 3.421 4.056 -1.9443 0.2679 0.2876 29611TIP3 OH245406 2.544 8.346 12.483 0.1453 0.1438 0.1937 29611TIP3 H145407 2.597 8.398 12.543 0.2361 1.1574 -0.7239 29611TIP3 H245408 2.541 8.398 12.402 2.6083 -2.4781 -1.8197 29612TIP3 OH245409 10.298 10.962 2.759 0.2015 0.2585 -0.3709 29612TIP3 H145410 10.231 10.981 2.824 -0.3499 1.3882 -1.2266 29612TIP3 H245411 10.361 11.034 2.769 0.2663 0.2723 -0.8752 29613TIP3 OH245412 9.115 3.408 13.497 -0.2494 -0.1469 0.0872 29613TIP3 H145413 9.110 3.477 13.563 0.3456 1.5976 -1.5548 29613TIP3 H245414 9.029 3.366 13.499 -0.4880 0.3675 1.4307 29614TIP3 OH245415 4.986 7.965 12.046 0.3539 0.0774 0.1088 29614TIP3 H145416 4.963 8.006 12.129 1.4923 -0.3833 0.6709 29614TIP3 H245417 4.991 7.871 12.066 0.1670 -0.0875 -0.5946 29615TIP3 OH245418 9.935 8.854 3.430 -0.5560 -0.0482 -0.6681 29615TIP3 H145419 9.889 8.937 3.413 2.3174 1.9248 0.4253 29615TIP3 H245420 9.925 8.805 3.348 -1.1027 2.0321 -1.9438 29616TIP3 OH245421 7.962 7.332 1.829 0.2966 -0.0587 -0.3152 29616TIP3 H145422 7.916 7.253 1.854 -0.0906 -0.3125 -1.7130 29616TIP3 H245423 8.017 7.353 1.904 0.8124 -1.9422 -0.1246 29617TIP3 OH245424 9.501 7.937 10.674 0.1755 0.1372 -0.3903 29617TIP3 H145425 9.562 7.898 10.737 0.1611 1.2576 0.3316 29617TIP3 H245426 9.433 7.977 10.728 0.6054 1.8537 -1.0704 29618TIP3 OH245427 5.745 8.739 2.570 0.2087 0.4189 0.1384 29618TIP3 H145428 5.753 8.667 2.508 2.2221 -0.2043 1.0095 29618TIP3 H245429 5.817 8.724 2.632 -0.9096 1.7440 1.8374 29619TIP3 OH245430 9.816 5.877 0.318 -0.8887 -0.4372 -0.1008 29619TIP3 H145431 9.727 5.882 0.285 -0.9763 -1.3817 -0.0556 29619TIP3 H245432 9.825 5.952 0.377 -1.4769 -0.0445 -0.5016 29620TIP3 OH245433 3.214 4.586 12.575 0.4368 0.3155 -0.3105 29620TIP3 H145434 3.141 4.632 12.617 0.7506 0.8126 -0.3127 29620TIP3 H245435 3.290 4.642 12.589 0.8445 -0.2455 -0.2316 29621TIP3 OH245436 6.728 3.235 2.235 -0.1671 0.6584 -0.2034 29621TIP3 H145437 6.765 3.295 2.170 1.0144 -0.4161 -0.5607 29621TIP3 H245438 6.704 3.291 2.309 0.2540 1.6544 -0.8044 29622TIP3 OH245439 10.291 2.643 1.675 -0.5083 0.0215 0.6441 29622TIP3 H145440 10.346 2.600 1.610 -0.2080 2.2909 -0.6906 29622TIP3 H245441 10.204 2.644 1.635 -0.0142 2.8826 -0.6075 29623TIP3 OH245442 0.037 2.835 0.934 -0.4524 0.2055 -0.2115 29623TIP3 H145443 0.091 2.912 0.951 -0.4533 0.0791 0.3654 29623TIP3 H245444 -0.029 2.836 1.003 -0.2088 -0.5385 0.0443 29624TIP3 OH245445 10.723 6.152 2.560 -0.3111 0.0229 0.1497 29624TIP3 H145446 10.808 6.158 2.515 -0.5718 -0.1129 -0.3695 29624TIP3 H245447 10.696 6.061 2.548 0.1966 -0.3586 1.6737 29625TIP3 OH245448 2.377 4.925 9.363 -0.4030 -0.7041 -0.0625 29625TIP3 H145449 2.375 4.836 9.329 -3.1028 0.2965 -3.0953 29625TIP3 H245450 2.311 4.971 9.311 0.1553 2.8301 2.0709 29626TIP3 OH245451 6.532 4.374 8.997 0.1570 0.1048 -0.0110 29626TIP3 H145452 6.492 4.461 8.994 0.1798 0.0909 -2.2177 29626TIP3 H245453 6.626 4.390 8.986 0.3995 -0.1021 1.5586 29627TIP3 OH245454 2.368 4.829 2.921 -0.5757 -0.3412 -0.2387 29627TIP3 H145455 2.427 4.802 2.991 -1.1398 -0.5743 0.1567 29627TIP3 H245456 2.401 4.914 2.893 0.2565 -0.7074 -0.3871 29628TIP3 OH245457 7.765 5.090 1.365 0.3741 -0.2943 0.4729 29628TIP3 H145458 7.850 5.096 1.323 -0.9628 0.4790 -2.3518 29628TIP3 H245459 7.744 4.996 1.364 1.0995 -0.4779 1.1033 29629TIP3 OH245460 1.898 2.527 0.261 0.6381 0.1277 0.2497 29629TIP3 H145461 1.949 2.478 0.198 -2.0257 0.0386 -2.0394 29629TIP3 H245462 1.879 2.465 0.331 -0.9044 -1.5624 -1.5699 29630TIP3 OH245463 10.648 6.045 12.332 -0.0587 0.3116 0.5425 29630TIP3 H145464 10.701 6.006 12.263 -1.4695 -0.2581 -0.2783 29630TIP3 H245465 10.588 6.103 12.286 -0.4637 0.5722 1.3805 29631TIP3 OH245466 5.987 7.881 9.479 0.2718 -0.2503 -0.1017 29631TIP3 H145467 5.952 7.846 9.397 -2.7882 -1.0339 1.4051 29631TIP3 H245468 6.021 7.804 9.525 -1.8835 -0.5715 1.0771 29632TIP3 OH245469 9.218 7.618 4.144 -0.2225 -0.0659 0.2203 29632TIP3 H145470 9.192 7.608 4.236 0.3361 -1.8317 0.2413 29632TIP3 H245471 9.151 7.569 4.096 0.6022 -0.9073 -0.1020 29633TIP3 OH245472 6.578 7.592 4.250 0.1507 -0.5924 -0.1787 29633TIP3 H145473 6.624 7.541 4.316 0.3944 0.0476 0.1610 29633TIP3 H245474 6.501 7.626 4.295 0.2661 -0.2344 -0.2393 29634TIP3 OH245475 6.409 5.184 1.251 -0.2780 0.3371 0.5681 29634TIP3 H145476 6.493 5.175 1.295 0.0277 -1.0275 -0.2378 29634TIP3 H245477 6.346 5.199 1.321 0.0373 -2.7587 1.6698 29635TIP3 OH245478 0.206 5.703 11.813 -0.1568 0.1374 0.6898 29635TIP3 H145479 0.265 5.701 11.888 0.3085 -1.4642 0.3108 29635TIP3 H245480 0.261 5.728 11.739 -0.6243 1.7625 0.8417 29636TIP3 OH245481 5.662 0.063 11.359 -0.4976 0.3415 -0.2296 29636TIP3 H145482 5.755 0.068 11.379 -0.7642 0.2500 1.1098 29636TIP3 H245483 5.657 0.009 11.280 0.3989 -2.1917 1.3408 29637TIP3 OH245484 11.464 9.522 1.078 0.0483 0.0625 0.1336 29637TIP3 H145485 11.511 9.564 1.150 0.6368 -0.4207 0.0399 29637TIP3 H245486 11.518 9.446 1.055 -0.7668 -0.4893 0.0039 29638TIP3 OH245487 4.867 8.380 2.397 0.8659 0.1916 -0.1118 29638TIP3 H145488 4.881 8.454 2.339 -0.1794 0.0253 -0.5997 29638TIP3 H245489 4.874 8.417 2.485 -0.4359 1.0399 -0.3471 29639TIP3 OH245490 1.917 0.630 3.871 -0.0907 -0.3437 -0.0338 29639TIP3 H145491 1.842 0.658 3.923 -0.4842 0.1394 -0.8353 29639TIP3 H245492 1.964 0.569 3.928 -2.5163 -2.7718 -0.4277 29640TIP3 OH245493 6.167 9.836 12.044 0.4026 0.6087 -0.2310 29640TIP3 H145494 6.200 9.756 12.085 -0.1849 -0.5663 -1.9559 29640TIP3 H245495 6.197 9.830 11.953 -1.2150 1.4347 -0.8501 29641TIP3 OH245496 1.100 6.830 12.498 -0.7187 -0.1940 -0.5477 29641TIP3 H145497 1.148 6.909 12.474 -1.1268 -0.1904 -1.4098 29641TIP3 H245498 1.122 6.815 12.590 1.6223 -0.6604 -1.1100 29642TIP3 OH245499 11.172 2.434 3.136 0.8383 -0.8169 0.2472 29642TIP3 H145500 11.100 2.495 3.121 0.1229 -1.6829 0.1077 29642TIP3 H245501 11.170 2.375 3.061 0.8112 -1.7102 0.9331 29643TIP3 OH245502 1.542 6.668 9.731 0.1106 -0.5192 0.2765 29643TIP3 H145503 1.567 6.627 9.814 -0.9470 -0.0276 0.8616 29643TIP3 H245504 1.625 6.692 9.690 0.6639 -1.2660 0.9336 29644TIP3 OH245505 4.219 4.678 12.177 -0.0963 -0.2692 0.0990 29644TIP3 H145506 4.230 4.725 12.260 -1.5658 -0.2965 0.3340 29644TIP3 H245507 4.130 4.697 12.150 0.1945 -0.6749 -1.2400 29645TIP3 OH245508 5.569 3.747 12.648 -0.2178 -0.1601 0.3502 29645TIP3 H145509 5.526 3.783 12.571 -0.4103 -2.0248 -0.4466 29645TIP3 H245510 5.619 3.821 12.684 0.7034 0.4978 -2.1251 29646TIP3 OH245511 9.125 8.270 11.400 -0.4564 0.0968 -0.5525 29646TIP3 H145512 9.119 8.230 11.487 -0.5900 -1.4565 -1.2355 29646TIP3 H245513 9.092 8.359 11.411 -0.6813 -0.1579 0.9284 29647TIP3 OH245514 2.804 7.900 1.881 -0.0752 -0.1945 -0.1849 29647TIP3 H145515 2.812 7.917 1.787 0.5623 -1.9043 -0.4575 29647TIP3 H245516 2.872 7.954 1.921 1.2829 -1.3075 -0.9393 29648TIP3 OH245517 7.449 0.225 1.418 -0.0180 0.5273 0.0692 29648TIP3 H145518 7.490 0.148 1.458 -0.7075 -0.3122 -0.7898 29648TIP3 H245519 7.373 0.191 1.372 -0.7722 1.8395 0.2769 29649TIP3 OH245520 9.250 4.597 2.601 -0.1977 0.4446 -0.1886 29649TIP3 H145521 9.200 4.519 2.576 -1.7825 1.2293 0.3681 29649TIP3 H245522 9.183 4.661 2.626 1.0688 1.8849 -0.3192 29650TIP3 OH245523 8.094 3.447 12.991 -0.8545 -0.4281 -0.3483 29650TIP3 H145524 8.051 3.402 13.064 1.0741 2.1480 2.6150 29650TIP3 H245525 8.177 3.401 12.979 0.0548 0.7700 1.0574 29651TIP3 OH245526 6.924 7.327 3.546 0.0593 -0.1333 -0.9637 29651TIP3 H145527 6.923 7.391 3.617 0.9918 -3.1624 2.0500 29651TIP3 H245528 7.000 7.350 3.493 -0.7520 2.3060 -1.1686 29652TIP3 OH245529 11.165 1.395 4.112 -0.5785 0.2458 0.3440 29652TIP3 H145530 11.133 1.455 4.178 0.7257 1.0882 0.2597 29652TIP3 H245531 11.260 1.411 4.108 -0.3129 -1.2238 -0.2811 29653TIP3 OH245532 7.786 7.276 12.178 -0.3210 -0.2717 0.3274 29653TIP3 H145533 7.747 7.358 12.208 -0.7802 -0.1963 -0.4392 29653TIP3 H245534 7.881 7.293 12.176 -0.4748 0.6266 -0.8746 29654TIP3 OH245535 4.148 7.263 4.032 0.2513 -0.1620 -0.1988 29654TIP3 H145536 4.062 7.295 4.006 0.7008 1.5185 0.2840 29654TIP3 H245537 4.153 7.175 3.994 -1.8553 -0.5038 0.1855 29655TIP3 OH245538 11.215 4.059 0.806 0.7085 0.2968 -0.3710 29655TIP3 H145539 11.246 3.979 0.765 2.1652 -1.3147 3.3845 29655TIP3 H245540 11.283 4.124 0.788 0.6550 0.0652 -1.4845 29656TIP3 OH245541 5.112 7.364 1.459 -0.0829 0.0083 -0.5962 29656TIP3 H145542 5.105 7.311 1.538 1.0570 -0.0516 -0.5129 29656TIP3 H245543 5.047 7.327 1.399 2.2750 -3.2176 -1.4796 29657TIP3 OH245544 7.012 8.164 0.410 -0.2045 0.0928 0.3341 29657TIP3 H145545 7.096 8.196 0.375 -0.1354 0.7796 1.0962 29657TIP3 H245546 6.950 8.233 0.389 -0.6079 -0.4526 -0.2967 29658TIP3 OH245547 7.982 1.292 1.838 0.0514 0.0452 0.2931 29658TIP3 H145548 8.044 1.362 1.816 -0.1805 -0.0164 -0.6144 29658TIP3 H245549 7.911 1.303 1.775 -0.0431 -0.9437 0.2076 29659TIP3 OH245550 7.099 9.033 11.986 0.1789 -0.2064 -0.0203 29659TIP3 H145551 7.165 9.089 12.027 0.8669 -1.2566 0.3590 29659TIP3 H245552 7.040 9.008 12.057 -1.2194 1.4888 -0.5351 29660TIP3 OH245553 11.300 1.806 11.852 -0.1886 1.0401 0.4998 29660TIP3 H145554 11.222 1.829 11.902 0.0407 1.3303 0.7287 29660TIP3 H245555 11.301 1.711 11.851 -0.3796 1.0348 0.7637 29661TIP3 OH245556 11.453 3.842 4.220 0.9521 -0.6392 0.1618 29661TIP3 H145557 11.385 3.808 4.280 1.3407 -1.7383 0.0046 29661TIP3 H245558 11.407 3.856 4.138 0.4335 0.7906 0.6689 29662TIP3 OH245559 10.575 5.880 11.550 0.2540 0.1476 -0.2736 29662TIP3 H145560 10.584 5.862 11.456 -1.1103 -1.0628 -0.1920 29662TIP3 H245561 10.496 5.933 11.557 1.6554 2.3197 -0.0109 29663TIP3 OH245562 10.981 10.236 10.114 -0.2189 0.3390 -0.1620 29663TIP3 H145563 10.971 10.141 10.113 -0.3996 0.3501 0.5361 29663TIP3 H245564 10.901 10.269 10.156 -0.1782 0.8045 -0.4324 29664TIP3 OH245565 10.412 3.639 4.640 -0.2164 -0.2767 -0.2519 29664TIP3 H145566 10.327 3.599 4.626 -1.2952 1.4594 0.9471 29664TIP3 H245567 10.440 3.607 4.726 -0.0553 -0.1544 -0.2582 29665TIP3 OH245568 8.505 3.170 11.195 -0.1358 -0.4608 0.8747 29665TIP3 H145569 8.525 3.097 11.137 -1.7899 0.4810 -0.9968 29665TIP3 H245570 8.553 3.245 11.158 -2.6543 0.5843 -0.5390 29666TIP3 OH245571 11.556 5.655 11.187 -0.3721 0.5545 -0.5809 29666TIP3 H145572 11.593 5.611 11.110 -0.7557 0.0674 -0.4949 29666TIP3 H245573 11.608 5.622 11.260 -0.1157 0.8911 -0.6091 29667TIP3 OH245574 11.045 9.125 4.253 -0.4813 -0.2174 -0.3510 29667TIP3 H145575 10.958 9.137 4.292 -0.7397 -0.5915 -0.8011 29667TIP3 H245576 11.084 9.212 4.254 -0.7364 -0.1010 0.1481 29668TIP3 OH245577 11.359 5.288 11.101 -0.4569 -0.3446 -0.0497 29668TIP3 H145578 11.447 5.258 11.124 -0.3577 -0.3019 -0.3704 29668TIP3 H245579 11.371 5.340 11.022 -0.7636 -0.2957 -0.0654 29669TIP3 OH245580 1.387 5.480 3.313 -0.4828 -0.0832 0.3661 29669TIP3 H145581 1.424 5.510 3.230 1.4921 -0.9334 0.8772 29669TIP3 H245582 1.293 5.497 3.306 -0.2670 0.4145 -1.7882 29670TIP3 OH245583 6.504 7.637 1.648 0.2533 0.1172 -0.2074 29670TIP3 H145584 6.539 7.618 1.561 -1.5932 -1.3538 -0.6909 29670TIP3 H245585 6.454 7.719 1.636 2.0973 1.3496 0.1263 29671TIP3 OH245586 3.917 3.661 3.631 -0.2839 0.1582 0.1836 29671TIP3 H145587 3.951 3.636 3.545 -0.7034 0.4175 -0.0581 29671TIP3 H245588 3.961 3.744 3.651 -1.2107 0.8233 -0.4111 29672TIP3 OH245589 7.557 3.708 1.124 -0.0570 -0.2148 0.2402 29672TIP3 H145590 7.584 3.682 1.212 -4.4231 -1.6288 1.4283 29672TIP3 H245591 7.572 3.629 1.071 -0.5203 -0.5282 0.5628 29673TIP3 OH245592 5.698 8.096 0.660 0.1341 -0.1217 -0.3945 29673TIP3 H145593 5.683 8.153 0.736 -1.7567 1.0300 -1.5411 29673TIP3 H245594 5.717 8.156 0.588 1.7860 -1.1887 -0.9107 29674TIP3 OH245595 1.175 5.190 4.369 0.3029 0.3638 -0.5918 29674TIP3 H145596 1.123 5.245 4.310 -0.8579 -0.7626 -0.6651 29674TIP3 H245597 1.121 5.183 4.448 0.8340 0.0253 -0.2543 29675TIP3 OH245598 2.711 6.564 10.652 0.0169 0.3800 0.5519 29675TIP3 H145599 2.730 6.560 10.745 0.7038 0.4407 0.4206 29675TIP3 H245600 2.716 6.473 10.622 1.6662 0.5382 0.2314 29676TIP3 OH245601 8.849 5.927 1.392 -0.3334 0.1020 0.3596 29676TIP3 H145602 8.921 5.980 1.357 -0.7354 -0.3002 -1.1525 29676TIP3 H245603 8.892 5.852 1.432 0.1120 -0.2154 -0.6748 29677TIP3 OH245604 10.046 0.004 8.410 0.0161 0.1534 0.5602 29677TIP3 H145605 9.964 0.033 8.371 0.1986 1.6365 1.2116 29677TIP3 H245606 10.100 0.083 8.413 0.7118 -0.3424 2.0190 29678TIP3 OH245607 11.172 0.708 9.518 -0.5889 0.3112 0.1976 29678TIP3 H145608 11.254 0.718 9.567 0.0848 -0.4718 -0.7401 29678TIP3 H245609 11.161 0.791 9.471 0.5273 -0.1563 -0.9316 29679TIP3 OH245610 11.111 8.233 1.569 0.2397 0.0791 0.4220 29679TIP3 H145611 11.204 8.252 1.566 0.1087 0.6875 -2.0496 29679TIP3 H245612 11.074 8.283 1.495 -1.7733 -1.4185 0.3423 29680TIP3 OH245613 5.377 3.867 4.614 0.2292 -0.0710 0.0712 29680TIP3 H145614 5.341 3.876 4.703 -1.3879 -0.4009 -0.5211 29680TIP3 H245615 5.406 3.776 4.610 0.6981 0.0589 0.3901 29681TIP3 OH245616 8.579 0.032 1.487 -0.2415 0.2119 0.0983 29681TIP3 H145617 8.526 -0.046 1.473 1.3239 -0.8900 -0.0210 29681TIP3 H245618 8.530 0.103 1.445 -1.3992 -0.8168 -0.3454 29682TIP3 OH245619 8.182 9.956 3.398 0.2657 0.3215 0.6876 29682TIP3 H145620 8.225 10.041 3.393 2.5753 -0.8037 0.3735 29682TIP3 H245621 8.102 9.973 3.448 -0.3560 3.0145 -1.0234 29683TIP3 OH245622 0.637 8.172 13.400 -0.6583 -0.4092 0.1901 29683TIP3 H145623 0.724 8.179 13.360 -0.4673 0.3069 0.6951 29683TIP3 H245624 0.641 8.093 13.453 -0.8636 -1.2759 -1.0637 29684TIP3 OH245625 9.317 4.003 12.882 -0.3962 -0.0437 0.3535 29684TIP3 H145626 9.233 3.970 12.850 0.5943 -1.2078 -1.1933 29684TIP3 H245627 9.341 3.944 12.953 -1.1398 0.6454 1.1914 29685TIP3 OH245628 10.054 0.885 11.120 0.5270 -0.4410 -0.4255 29685TIP3 H145629 10.089 0.969 11.090 0.0851 0.9621 2.6252 29685TIP3 H245630 9.998 0.907 11.194 0.6216 -3.4774 0.7097 29686TIP3 OH245631 10.477 6.572 0.678 -0.2731 -0.6130 0.2510 29686TIP3 H145632 10.476 6.506 0.608 1.6908 -0.2572 -0.1878 29686TIP3 H245633 10.428 6.532 0.750 0.3357 -2.3087 -0.2319 29687TIP3 OH245634 7.718 4.733 3.454 0.6808 0.7908 -0.6351 29687TIP3 H145635 7.671 4.724 3.372 0.1476 -2.9541 -0.0998 29687TIP3 H245636 7.808 4.709 3.433 0.7226 0.6294 -0.2868 29688TIP3 OH245637 0.545 4.178 13.056 0.8458 0.1727 -0.0379 29688TIP3 H145638 0.497 4.250 13.098 -0.3638 -0.6767 0.0597 29688TIP3 H245639 0.554 4.112 13.124 3.7512 0.9746 0.5065 29689TIP3 OH245640 2.946 8.007 5.119 0.1364 0.0214 -0.2718 29689TIP3 H145641 2.888 8.073 5.157 0.4175 -0.5388 1.1726 29689TIP3 H245642 2.895 7.926 5.120 0.9570 -0.5092 1.1578 29690TIP3 OH245643 6.755 3.564 12.635 0.1355 0.2303 -0.4985 29690TIP3 H145644 6.709 3.555 12.719 0.0179 -1.1976 -0.7071 29690TIP3 H245645 6.756 3.659 12.620 -1.2098 0.4137 0.3582 29691TIP3 OH245646 6.377 0.372 11.959 -0.1600 -0.5573 0.0865 29691TIP3 H145647 6.456 0.413 11.994 0.6630 -2.5406 0.7277 29691TIP3 H245648 6.410 0.300 11.904 -1.5214 -0.7722 -0.4945 29692TIP3 OH245649 9.706 1.732 4.138 -0.2967 -0.0845 0.3284 29692TIP3 H145650 9.671 1.806 4.087 1.5868 1.3214 0.9698 29692TIP3 H245651 9.693 1.757 4.229 0.5658 -0.4393 0.5550 29693TIP3 OH245652 10.588 9.537 9.396 -0.6871 -0.2254 -0.0692 29693TIP3 H145653 10.534 9.484 9.454 -1.6319 -1.4085 -1.9308 29693TIP3 H245654 10.665 9.483 9.379 0.2991 0.7263 1.1797 29694TIP3 OH245655 0.329 9.748 1.046 0.0165 0.1060 0.4440 29694TIP3 H145656 0.423 9.746 1.032 -0.1001 -0.2739 -0.3597 29694TIP3 H245657 0.317 9.731 1.140 0.7101 -0.6197 0.4093 29695TIP3 OH245658 5.304 3.249 1.289 -0.3246 -0.0027 0.2139 29695TIP3 H145659 5.254 3.291 1.218 -0.5759 1.0537 0.9814 29695TIP3 H245660 5.258 3.275 1.368 1.6869 1.4029 0.9967 29696TIP3 OH245661 0.112 8.069 1.298 0.4796 0.5279 -0.1202 29696TIP3 H145662 0.046 8.006 1.328 0.2987 0.3244 -0.9233 29696TIP3 H245663 0.189 8.015 1.279 0.5447 0.6337 -0.1555 29697TIP3 OH245664 8.686 2.767 8.671 -0.0281 0.0177 -0.0786 29697TIP3 H145665 8.608 2.774 8.616 0.3180 -0.7307 -0.6985 29697TIP3 H245666 8.747 2.831 8.634 -0.1629 0.2314 0.0723 29698TIP3 OH245667 0.400 11.092 11.723 0.0540 -0.0097 -0.3772 29698TIP3 H145668 0.328 11.150 11.699 0.1276 0.0780 -0.3906 29698TIP3 H245669 0.414 11.038 11.645 1.4139 1.4276 -1.2094 29699TIP3 OH245670 2.773 8.690 3.968 0.0590 -0.2808 -0.1672 29699TIP3 H145671 2.681 8.687 3.942 0.3866 -0.7977 -1.3575 29699TIP3 H245672 2.806 8.771 3.931 0.1067 -0.1259 0.2081 29700TIP3 OH245673 4.408 5.422 11.267 -0.8554 -0.3654 -0.1181 29700TIP3 H145674 4.414 5.499 11.210 -0.6669 -0.7190 -0.5810 29700TIP3 H245675 4.433 5.349 11.211 -0.4481 -0.6938 0.4859 29701TIP3 OH245676 7.019 4.834 11.905 0.3896 -0.0683 0.0234 29701TIP3 H145677 7.115 4.833 11.911 0.4912 1.6627 -0.7199 29701TIP3 H245678 6.990 4.850 11.995 0.7834 -0.6437 0.2613 29702TIP3 OH245679 6.969 2.142 2.645 0.1040 0.5452 0.2109 29702TIP3 H145680 7.063 2.154 2.631 0.3567 -0.4495 0.9739 29702TIP3 H245681 6.953 2.173 2.733 -0.9266 3.8335 -1.0033 29703TIP3 OH245682 11.326 1.526 1.304 0.3138 0.4304 -0.1073 29703TIP3 H145683 11.365 1.520 1.391 -1.0779 -1.0197 0.4719 29703TIP3 H245684 11.389 1.576 1.252 0.6293 2.3738 2.0059 29704TIP3 OH245685 11.423 5.274 2.324 -0.7462 0.4041 0.4958 29704TIP3 H145686 11.349 5.218 2.303 -1.5750 0.4034 3.0931 29704TIP3 H245687 11.435 5.265 2.419 2.1852 0.9114 0.2789 29705TIP3 OH245688 4.258 6.373 1.423 0.1796 -0.2297 0.4216 29705TIP3 H145689 4.226 6.413 1.504 -1.6475 -1.6057 0.4195 29705TIP3 H245690 4.264 6.446 1.361 -1.9656 0.2611 0.7392 29706TIP3 OH245691 8.011 8.698 4.968 0.4462 -0.8560 0.0972 29706TIP3 H145692 8.069 8.674 4.896 1.9069 -2.2151 1.6397 29706TIP3 H245693 8.056 8.666 5.046 -1.6859 -0.5910 1.5080 29707TIP3 OH245694 3.519 10.078 5.349 0.2045 0.3742 -0.1107 29707TIP3 H145695 3.557 10.165 5.367 1.3168 -0.2051 0.4778 29707TIP3 H245696 3.567 10.047 5.272 -0.1820 0.2695 -0.3104 29708TIP3 OH245697 6.006 9.752 12.647 0.5854 -0.3867 -0.4900 29708TIP3 H145698 5.961 9.669 12.630 -0.0679 -0.4382 1.3755 29708TIP3 H245699 6.058 9.766 12.568 -0.7646 -1.5916 -1.6624 29709TIP3 OH245700 5.419 0.967 12.737 -0.7955 0.6449 0.2427 29709TIP3 H145701 5.475 0.902 12.780 1.9021 1.3425 -1.9228 29709TIP3 H245702 5.367 0.917 12.675 1.4318 0.4192 -1.5837 29710TIP3 OH245703 0.907 3.499 3.077 0.3407 0.1850 0.4176 29710TIP3 H145704 0.906 3.527 2.986 2.1010 -0.1792 0.2574 29710TIP3 H245705 0.949 3.572 3.124 -2.6023 1.4160 1.3651 29711TIP3 OH245706 1.994 5.801 3.869 -0.3904 -0.2120 0.6723 29711TIP3 H145707 2.006 5.787 3.775 -1.9529 1.2594 0.2118 29711TIP3 H245708 1.954 5.720 3.900 -1.3870 -0.1082 -0.2703 29712TIP3 OH245709 2.493 10.196 3.905 0.0361 -0.6010 -0.0229 29712TIP3 H145710 2.407 10.227 3.934 -0.7512 -2.6280 0.0022 29712TIP3 H245711 2.539 10.275 3.877 -1.5501 0.6324 0.6808 29713TIP3 OH245712 9.213 4.003 9.728 -0.4737 -0.3834 -0.4628 29713TIP3 H145713 9.272 4.056 9.783 2.5460 -2.3559 -1.5330 29713TIP3 H245714 9.252 4.007 9.641 -1.2397 -2.7064 -0.9862 29714TIP3 OH245715 6.491 1.297 2.920 -0.6223 0.2688 -0.1853 29714TIP3 H145716 6.539 1.227 2.876 -1.5245 0.3586 -1.3680 29714TIP3 H245717 6.411 1.255 2.951 -0.5845 0.4989 0.2246 29715TIP3 OH245718 7.076 0.573 0.363 0.3893 -0.8608 -0.0138 29715TIP3 H145719 7.171 0.579 0.353 0.3745 0.0519 0.3091 29715TIP3 H245720 7.063 0.541 0.453 0.3918 -1.0280 -0.0729 29716TIP3 OH245721 10.937 1.330 0.941 -0.3854 -0.0182 -0.1250 29716TIP3 H145722 10.948 1.401 1.004 -0.8112 0.1076 -0.1909 29716TIP3 H245723 11.010 1.271 0.959 0.0646 0.5116 -0.1742 29717TIP3 OH245724 3.774 1.234 2.176 0.2709 -0.6356 -0.2632 29717TIP3 H145725 3.688 1.203 2.146 0.0049 -0.1601 0.0054 29717TIP3 H245726 3.794 1.178 2.251 0.3867 -1.0207 -0.5761 29718TIP3 OH245727 8.606 7.755 2.455 -0.1407 0.7375 -0.0608 29718TIP3 H145728 8.621 7.850 2.464 1.5088 0.7014 -1.6377 29718TIP3 H245729 8.642 7.717 2.535 0.2657 1.3862 0.0779 29719TIP3 OH245730 1.185 6.446 3.657 -0.3353 -0.3547 0.1369 29719TIP3 H145731 1.169 6.538 3.635 -0.0548 -0.0316 1.2073 29719TIP3 H245732 1.261 6.421 3.605 0.2285 0.3397 0.6134 29720TIP3 OH245733 9.986 8.672 3.208 -0.1513 -0.3775 0.1334 29720TIP3 H145734 10.021 8.583 3.201 -1.0083 -0.5911 -2.3105 29720TIP3 H245735 10.012 8.714 3.127 2.1715 2.4366 2.1142 29721TIP3 OH245736 10.299 8.404 1.631 0.2355 0.4061 0.0949 29721TIP3 H145737 10.248 8.325 1.650 -0.1689 0.3737 -1.0218 29721TIP3 H245738 10.371 8.373 1.576 -0.4361 0.9165 -1.1253 29722TIP3 OH245739 11.032 -0.013 3.139 0.1569 0.1112 0.1913 29722TIP3 H145740 11.112 -0.019 3.191 -1.1884 -1.8982 2.2590 29722TIP3 H245741 11.011 0.080 3.138 0.4174 0.3196 3.2153 29723TIP3 OH245742 7.818 6.772 13.426 0.8089 -0.0462 0.3369 29723TIP3 H145743 7.780 6.736 13.346 -0.4775 -0.6820 1.1952 29723TIP3 H245744 7.792 6.864 13.427 0.2770 -0.1939 0.3277 29724TIP3 OH245745 1.514 3.501 0.331 0.2831 -0.2647 0.3035 29724TIP3 H145746 1.518 3.434 0.399 -0.7003 -0.0830 0.5555 29724TIP3 H245747 1.488 3.581 0.378 -1.3298 -0.3323 -0.3973 29725TIP3 OH245748 9.709 0.865 2.067 0.2696 -0.4548 0.4049 29725TIP3 H145749 9.630 0.828 2.108 0.7723 -1.6671 0.3353 29725TIP3 H245750 9.676 0.916 1.993 -0.5575 0.5469 1.4342 29726TIP3 OH245751 0.790 11.380 3.038 -0.1847 0.2998 0.4647 29726TIP3 H145752 0.872 11.428 3.042 0.2067 -0.4400 2.2667 29726TIP3 H245753 0.794 11.330 2.957 0.9853 0.5619 0.3548 29727TIP3 OH245754 8.264 2.218 1.999 0.3407 0.2448 -0.1225 29727TIP3 H145755 8.195 2.156 2.024 0.2888 -0.0335 -0.9163 29727TIP3 H245756 8.342 2.186 2.045 0.0752 0.2239 0.3221 29728TIP3 OH245757 9.845 4.220 9.011 -0.3837 0.1007 0.2581 29728TIP3 H145758 9.889 4.179 9.085 1.9435 -0.3494 -1.2822 29728TIP3 H245759 9.845 4.153 8.942 -0.6716 1.1601 -0.8150 29729TIP3 OH245760 8.454 2.978 1.491 0.1270 0.4558 0.3418 29729TIP3 H145761 8.447 3.073 1.479 -0.6152 0.4306 0.5573 29729TIP3 H245762 8.364 2.947 1.495 0.3563 -0.3562 -0.4446 29730TIP3 OH245763 7.807 8.568 1.940 -0.8789 0.0781 -0.4300 29730TIP3 H145764 7.770 8.655 1.925 -2.4836 -0.5297 -0.1681 29730TIP3 H245765 7.733 8.508 1.928 0.1722 -1.2417 -0.4807 29731TIP3 OH245766 0.280 1.576 11.306 0.1383 -0.5545 0.5424 29731TIP3 H145767 0.185 1.565 11.302 -0.1534 1.5021 0.7455 29731TIP3 H245768 0.309 1.561 11.216 -0.5162 -0.3092 0.2814 29732TIP3 OH245769 2.339 5.405 10.951 -0.2811 -0.3000 0.0658 29732TIP3 H145770 2.301 5.399 11.039 2.2427 -0.4391 1.2323 29732TIP3 H245771 2.358 5.498 10.939 -1.9046 -0.0592 -0.9868 29733TIP3 OH245772 3.330 8.635 13.506 0.5480 0.6462 0.7417 29733TIP3 H145773 3.404 8.627 13.446 0.7607 0.7686 0.9896 29733TIP3 H245774 3.321 8.547 13.544 1.4622 0.9803 1.7720 29734TIP3 OH245775 4.626 8.450 4.995 0.1975 -0.4650 -0.2072 29734TIP3 H145776 4.706 8.480 5.039 -0.0182 0.1572 -0.2345 29734TIP3 H245777 4.584 8.530 4.964 -0.9208 -0.7165 0.6183 29735TIP3 OH245778 6.751 0.467 3.195 -0.2676 -0.4645 0.1256 29735TIP3 H145779 6.712 0.519 3.124 0.6253 -1.0248 -0.8134 29735TIP3 H245780 6.688 0.397 3.210 -0.7256 -0.0251 0.2726 29736TIP3 OH245781 10.968 3.804 9.728 -0.9306 0.3548 -0.1363 29736TIP3 H145782 11.024 3.822 9.652 -0.6862 0.5094 0.0786 29736TIP3 H245783 10.886 3.849 9.709 -1.3294 -0.6353 -0.8835 29737TIP3 OH245784 11.171 7.868 2.064 -0.0734 0.0508 -0.2041 29737TIP3 H145785 11.261 7.884 2.035 -0.2878 0.2660 -0.7765 29737TIP3 H245786 11.167 7.774 2.079 0.5339 0.1770 0.8425 29738TIP3 OH245787 1.018 3.005 2.288 -0.1193 -0.3149 -0.3968 29738TIP3 H145788 1.043 2.931 2.232 2.0362 0.4099 -0.4722 29738TIP3 H245789 1.005 3.078 2.227 -2.7925 -0.6675 -0.3802 29739TIP3 OH245790 10.280 4.481 3.493 -0.0974 -0.1816 0.2824 29739TIP3 H145791 10.220 4.538 3.541 -1.2180 -1.4141 0.4022 29739TIP3 H245792 10.280 4.515 3.404 0.0370 0.6007 0.5746 29740TIP3 OH245793 10.404 1.147 3.580 -0.1655 -0.3395 0.0994 29740TIP3 H145794 10.461 1.071 3.594 -0.1872 -0.4243 -0.2838 29740TIP3 H245795 10.464 1.222 3.580 -0.1449 -0.3540 0.4835 29741TIP3 OH245796 2.582 10.107 12.993 -0.0083 -0.3066 0.3967 29741TIP3 H145797 2.538 10.091 13.076 1.8700 -1.6812 1.1978 29741TIP3 H245798 2.627 10.025 12.973 0.5541 0.3790 -1.3721 29742TIP3 OH245799 11.568 5.165 13.123 -0.1875 0.0758 0.0156 29742TIP3 H145800 11.607 5.093 13.072 0.2667 0.8893 -0.8239 29742TIP3 H245801 11.610 5.159 13.208 -1.7678 -2.0081 0.7478 29743TIP3 OH245802 4.241 6.493 10.025 0.0291 0.6125 0.4431 29743TIP3 H145803 4.249 6.426 9.958 -0.6671 -1.1584 2.0327 29743TIP3 H245804 4.216 6.572 9.977 0.1210 -0.4248 -1.4145 29744TIP3 OH245805 7.577 0.439 0.667 0.4600 -0.3048 0.9159 29744TIP3 H145806 7.573 0.352 0.627 0.6703 0.1286 -0.0668 29744TIP3 H245807 7.493 0.448 0.711 -1.1855 0.4498 -2.1039 29745TIP3 OH245808 6.239 8.842 2.710 -0.3301 0.4101 -0.0307 29745TIP3 H145809 6.195 8.926 2.718 1.2679 1.1632 1.5302 29745TIP3 H245810 6.222 8.798 2.793 0.5851 0.1030 0.0074 29746TIP3 OH245811 10.386 1.334 12.110 -0.0097 0.0782 0.0446 29746TIP3 H145812 10.349 1.314 12.196 1.8173 -3.0890 0.2284 29746TIP3 H245813 10.480 1.329 12.122 0.2850 -1.2641 -2.2688 29747TIP3 OH245814 1.015 2.739 12.206 -0.3005 -0.6585 0.3246 29747TIP3 H145815 1.035 2.659 12.157 -0.6320 1.1853 -3.2093 29747TIP3 H245816 0.920 2.745 12.204 -0.2455 0.2756 -0.4024 29748TIP3 OH245817 0.564 6.081 12.639 -0.0800 0.0040 -0.1882 29748TIP3 H145818 0.550 6.148 12.706 2.7873 -0.3770 0.9450 29748TIP3 H245819 0.526 6.002 12.676 -0.1909 0.2069 0.1410 29749TIP3 OH245820 10.771 2.584 1.844 0.2023 0.1980 0.5589 29749TIP3 H145821 10.679 2.557 1.841 0.2503 0.0921 -0.0913 29749TIP3 H245822 10.769 2.672 1.881 0.0325 -0.5901 2.5906 29750TIP3 OH245823 0.175 0.597 4.111 0.0559 -0.1810 0.0380 29750TIP3 H145824 0.247 0.536 4.094 0.2699 0.5641 -2.0419 29750TIP3 H245825 0.125 0.598 4.029 -0.1188 2.1735 0.1120 29751TIP3 OH245826 1.635 6.337 4.528 -0.1338 0.1965 0.1530 29751TIP3 H145827 1.728 6.319 4.543 -0.2787 -0.8300 -0.0446 29751TIP3 H245828 1.600 6.362 4.613 0.4344 1.1315 0.1169 29752TIP3 OH245829 8.707 11.300 12.210 0.5056 0.3107 -1.0434 29752TIP3 H145830 8.770 11.347 12.264 0.1868 1.5667 -1.7223 29752TIP3 H245831 8.691 11.218 12.257 2.3319 0.1268 -0.6770 29753TIP3 OH245832 1.106 5.904 4.278 -0.5080 0.0694 -0.0790 29753TIP3 H145833 1.107 5.991 4.239 -2.4958 -0.1322 -0.6986 29753TIP3 H245834 1.106 5.845 4.203 0.6688 -0.4885 0.3346 29754TIP3 OH245835 4.567 6.156 0.932 -0.4659 0.4929 0.3176 29754TIP3 H145836 4.571 6.130 1.024 -0.0461 0.1063 0.1904 29754TIP3 H245837 4.657 6.178 0.909 -0.5695 0.5807 -0.0066 29755TIP3 OH245838 7.968 7.887 12.017 0.1743 -1.1220 0.6863 29755TIP3 H145839 8.006 7.802 12.039 -1.8859 -2.0433 0.9255 29755TIP3 H245840 7.877 7.881 12.048 -0.0855 1.0807 0.4848 29756TIP3 OH245841 2.955 2.199 10.948 -0.1375 0.0997 0.1658 29756TIP3 H145842 2.948 2.111 10.986 1.0234 -0.2418 -0.3599 29756TIP3 H245843 3.047 2.224 10.963 0.2514 0.1279 -1.9656 29757TIP3 OH245844 7.276 8.041 3.177 -0.1417 -0.0179 0.2290 29757TIP3 H145845 7.297 7.956 3.217 1.1950 -1.0195 -2.3459 29757TIP3 H245846 7.184 8.033 3.152 0.0739 -0.8832 -0.3278 29758TIP3 OH245847 5.963 0.543 13.369 -0.1994 -0.0254 -1.1387 29758TIP3 H145848 5.937 0.486 13.442 0.7100 2.5447 1.3984 29758TIP3 H245849 5.881 0.568 13.328 -0.7896 -1.1212 -0.6771 29759TIP3 OH245850 8.331 6.934 3.690 0.3355 0.2508 -0.0034 29759TIP3 H145851 8.343 6.925 3.595 -1.5807 -0.1899 -0.2412 29759TIP3 H245852 8.388 7.008 3.714 0.4897 0.6867 -1.5720 29760TIP3 OH245853 3.868 11.389 0.330 0.1482 -0.1231 -0.5481 29760TIP3 H145854 3.867 11.472 0.377 -0.1862 -1.3054 1.6775 29760TIP3 H245855 3.956 11.385 0.290 -0.0656 1.5345 -1.2601 29761TIP3 OH245856 2.474 10.223 11.755 -0.1929 0.0063 -0.0485 29761TIP3 H145857 2.469 10.151 11.693 -1.3538 0.8768 -1.0209 29761TIP3 H245858 2.551 10.273 11.728 1.1244 -1.2545 1.1411 29762TIP3 OH245859 11.565 2.630 3.224 -0.0762 0.0021 -0.1077 29762TIP3 H145860 11.626 2.666 3.159 -0.6848 0.9854 -0.1477 29762TIP3 H245861 11.499 2.585 3.172 -1.5819 2.3233 -0.3432 29763TIP3 OH245862 9.700 7.895 2.859 -0.5236 -0.2249 0.1315 29763TIP3 H145863 9.778 7.880 2.806 -0.9294 -0.8457 -0.2938 29763TIP3 H245864 9.696 7.820 2.918 2.7984 2.6663 4.7586 29764TIP3 OH245865 6.556 10.701 3.749 -0.4035 -0.0034 -0.0608 29764TIP3 H145866 6.651 10.701 3.736 -0.4468 -0.7183 -0.3930 29764TIP3 H245867 6.544 10.723 3.841 0.1403 -1.3506 0.3474 29765TIP3 OH245868 4.028 10.399 1.068 -0.0718 -0.2202 0.0543 29765TIP3 H145869 4.066 10.479 1.031 0.8163 -0.0609 1.2535 29765TIP3 H245870 4.102 10.354 1.108 -1.1479 0.2915 2.8517 29766TIP3 OH245871 7.042 3.742 2.810 0.2193 -1.0339 0.4990 29766TIP3 H145872 7.076 3.670 2.758 -0.1509 -1.9770 1.5204 29766TIP3 H245873 7.054 3.714 2.901 -0.0300 0.1470 0.9161 29767TIP3 OH245874 10.147 9.151 11.689 0.1788 0.5643 -0.1588 29767TIP3 H145875 10.098 9.166 11.608 0.0288 -0.2229 -0.2209 29767TIP3 H245876 10.206 9.226 11.696 0.4988 0.4144 -1.2191 29768TIP3 OH245877 5.817 8.526 10.756 0.0577 -0.3214 0.0530 29768TIP3 H145878 5.836 8.440 10.717 0.8279 -0.3333 0.4213 29768TIP3 H245879 5.904 8.562 10.777 -0.3000 0.0035 1.0393 29769TIP3 OH245880 10.457 7.896 0.747 0.4112 0.0662 -0.2099 29769TIP3 H145881 10.398 7.899 0.822 0.8997 -1.7282 0.2995 29769TIP3 H245882 10.470 7.987 0.723 0.4540 0.7251 2.0695 29770TIP3 OH245883 2.200 11.609 13.219 -0.2088 0.4772 -0.7229 29770TIP3 H145884 2.198 11.515 13.204 -1.1182 0.4712 -0.6279 29770TIP3 H245885 2.255 11.643 13.149 4.6871 -0.6011 2.1723 29771TIP3 OH245886 7.231 0.574 1.277 -0.0795 -0.0941 0.2805 29771TIP3 H145887 7.232 0.626 1.357 1.3045 -0.7230 0.7156 29771TIP3 H245888 7.249 0.637 1.207 3.7631 -0.1029 0.9975 29772TIP3 OH245889 4.004 0.210 1.168 0.4724 1.0821 -0.2344 29772TIP3 H145890 3.971 0.186 1.082 0.1884 -0.3616 0.2375 29772TIP3 H245891 4.080 0.152 1.181 -0.7918 -0.3289 1.3453 29773TIP3 OH245892 4.555 0.660 2.737 -0.3152 -0.0032 -0.3187 29773TIP3 H145893 4.491 0.645 2.807 0.6279 -0.4049 0.4797 29773TIP3 H245894 4.505 0.705 2.669 -1.1823 0.7394 0.7598 29774TIP3 OH245895 7.328 2.230 2.296 0.6240 0.2080 -0.1950 29774TIP3 H145896 7.343 2.264 2.384 2.9494 -0.5110 -0.2413 29774TIP3 H245897 7.303 2.307 2.245 1.6936 1.0918 0.5745 29775TIP3 OH245898 7.074 7.113 0.324 -0.0960 0.2872 -0.1651 29775TIP3 H145899 6.983 7.140 0.310 0.1275 0.4865 -1.3027 29775TIP3 H245900 7.092 7.053 0.252 0.9670 0.9845 -0.4881 29776TIP3 OH245901 6.685 10.952 12.290 -0.4475 -0.6683 0.6043 29776TIP3 H145902 6.671 10.963 12.196 1.1280 1.2744 0.5141 29776TIP3 H245903 6.740 11.027 12.315 -1.1524 -0.8873 3.1585 29777TIP3 OH245904 4.106 10.239 3.322 0.0565 -0.0996 0.1917 29777TIP3 H145905 4.073 10.261 3.235 1.0542 -1.1119 -0.4731 29777TIP3 H245906 4.173 10.305 3.340 0.0002 -0.0156 0.0932 29778TIP3 OH245907 2.905 10.546 2.037 -0.3076 0.2293 -0.0950 29778TIP3 H145908 2.967 10.521 2.105 0.9360 -1.2253 -1.6779 29778TIP3 H245909 2.830 10.488 2.051 0.1106 -0.3428 -0.1858 29779TIP3 OH245910 0.225 6.748 1.709 0.7618 0.0258 0.3463 29779TIP3 H145911 0.259 6.824 1.755 1.7995 -1.1448 1.5675 29779TIP3 H245912 0.208 6.780 1.620 2.4306 1.3583 0.4532 29780TIP3 OH245913 5.627 11.561 10.859 -0.4402 -0.2913 -0.0896 29780TIP3 H145914 5.699 11.512 10.821 -0.0402 -0.0401 0.3394 29780TIP3 H245915 5.549 11.531 10.811 -0.5184 -2.7380 1.4044 29781TIP3 OH245916 7.980 9.871 13.227 0.4667 0.3547 -0.3790 29781TIP3 H145917 7.910 9.838 13.171 0.8933 2.0425 -2.0105 29781TIP3 H245918 7.938 9.887 13.312 -0.4588 -1.1862 -0.5179 29782TIP3 OH245919 5.811 8.251 3.924 0.0869 -0.2640 -0.9064 29782TIP3 H145920 5.723 8.280 3.949 -0.2638 -1.8279 -0.2322 29782TIP3 H245921 5.839 8.315 3.859 -1.7208 0.0322 -1.4516 29783TIP3 OH245922 4.656 8.384 10.066 -0.1153 -0.3342 0.1690 29783TIP3 H145923 4.607 8.368 9.985 0.1177 -1.3973 0.2169 29783TIP3 H245924 4.678 8.477 10.063 -0.1820 -0.3367 -0.9544 29784TIP3 OH245925 8.956 8.629 13.028 -0.2135 -0.7985 -0.2444 29784TIP3 H145926 8.943 8.721 13.053 -0.7598 -0.9429 0.0166 29784TIP3 H245927 8.907 8.620 12.946 0.1468 -0.7644 -0.4648 29785TIP3 OH245928 5.397 7.460 1.481 0.0125 -1.1729 0.6260 29785TIP3 H145929 5.396 7.503 1.566 0.4356 0.8568 -0.3332 29785TIP3 H245930 5.305 7.454 1.455 -0.0109 0.3201 0.2636 29786TIP3 OH245931 0.972 2.583 4.567 0.0881 -0.1497 -0.0928 29786TIP3 H145932 0.895 2.550 4.521 1.7616 -1.3845 -2.2541 29786TIP3 H245933 0.981 2.525 4.643 -0.5110 -0.6992 -0.4277 29787TIP3 OH245934 11.382 7.794 0.742 0.4875 0.2314 0.0459 29787TIP3 H145935 11.318 7.861 0.717 0.6950 -0.4465 -2.5020 29787TIP3 H245936 11.451 7.800 0.677 -0.4028 -3.6644 -1.5309 29788TIP3 OH245937 1.861 4.648 11.647 0.1911 0.3688 0.4139 29788TIP3 H145938 1.790 4.593 11.682 0.6371 -1.1070 -0.8622 29788TIP3 H245939 1.816 4.713 11.593 -0.2619 0.1230 0.4886 29789TIP3 OH245940 1.228 5.438 0.132 0.5764 -0.0561 -0.0933 29789TIP3 H145941 1.163 5.469 0.068 1.3968 2.7054 0.2752 29789TIP3 H245942 1.177 5.421 0.211 -0.0619 -0.8635 -0.6519 29790TIP3 OH245943 4.916 10.918 3.351 0.3594 0.0812 -0.3017 29790TIP3 H145944 4.969 10.912 3.272 0.8075 2.0054 -0.2058 29790TIP3 H245945 4.879 11.006 3.349 -2.5564 -1.0126 -0.1352 29791TIP3 OH245946 2.716 3.493 10.141 -0.0479 0.2034 0.1491 29791TIP3 H145947 2.622 3.478 10.134 -0.0771 0.5252 -0.1617 29791TIP3 H245948 2.724 3.574 10.191 0.0907 -0.3586 1.0554 29792TIP3 OH245949 10.842 6.170 4.235 -0.2627 0.6971 -1.1043 29792TIP3 H145950 10.768 6.171 4.296 -0.3192 -0.4157 -1.1357 29792TIP3 H245951 10.910 6.120 4.280 -0.2170 0.0744 -1.8430 29793TIP3 OH245952 0.617 6.008 4.005 -0.1215 0.2270 0.3635 29793TIP3 H145953 0.687 5.946 4.024 0.0733 0.6353 1.0466 29793TIP3 H245954 0.564 6.008 4.085 -0.2754 0.7316 0.2639 29794TIP3 OH245955 4.244 3.682 1.412 0.1506 0.4695 0.3092 29794TIP3 H145956 4.235 3.754 1.474 0.5171 -0.9698 2.1178 29794TIP3 H245957 4.190 3.708 1.337 -0.4019 2.2149 1.2586 29795TIP3 OH245958 3.176 7.132 5.300 -0.3366 -0.3696 -0.4317 29795TIP3 H145959 3.104 7.117 5.361 0.1647 -0.4405 0.1526 29795TIP3 H245960 3.167 7.223 5.273 -1.0966 -0.5964 -0.9633 29796TIP3 OH245961 1.565 4.998 9.637 0.2308 0.2130 -0.2990 29796TIP3 H145962 1.473 5.022 9.638 0.6610 2.0060 -1.3154 29796TIP3 H245963 1.582 4.966 9.549 0.6976 0.3589 -0.2699 29797TIP3 OH245964 4.256 8.022 13.416 -0.1142 -0.1826 0.5072 29797TIP3 H145965 4.246 8.117 13.417 0.6126 -0.0820 -0.2781 29797TIP3 H245966 4.206 7.993 13.340 0.4013 -0.3321 0.2210 29798TIP3 OH245967 7.994 3.527 11.492 0.1759 0.8649 0.1624 29798TIP3 H145968 8.023 3.618 11.480 0.8009 0.8598 1.4704 29798TIP3 H245969 7.941 3.509 11.415 -0.4049 2.5258 0.1275 29799TIP3 OH245970 3.532 6.501 3.999 0.3356 0.2553 0.5831 29799TIP3 H145971 3.490 6.420 3.970 0.9044 -0.3472 1.3899 29799TIP3 H245972 3.460 6.562 4.010 -0.0920 -0.0833 -0.1776 29800TIP3 OH245973 0.682 7.370 4.242 -0.3419 -0.2659 0.4140 29800TIP3 H145974 0.656 7.333 4.326 0.4850 -0.7952 0.4495 29800TIP3 H245975 0.761 7.421 4.262 -0.4562 0.0530 0.0540 29801TIP3 OH245976 5.345 5.575 0.885 -0.1628 0.1186 0.0186 29801TIP3 H145977 5.320 5.521 0.960 1.1036 -1.6817 -0.7796 29801TIP3 H245978 5.346 5.664 0.919 1.6486 -0.7273 2.5592 29802TIP3 OH245979 1.455 11.303 4.218 -0.2855 -0.1063 0.3516 29802TIP3 H145980 1.507 11.244 4.164 -0.5010 -0.3854 0.4466 29802TIP3 H245981 1.364 11.281 4.196 -0.3661 1.2445 -0.7660 29803TIP3 OH245982 1.585 10.698 2.923 -0.4740 -0.0856 -0.2328 29803TIP3 H145983 1.622 10.674 2.838 -1.8248 -1.3481 -0.5053 29803TIP3 H245984 1.573 10.614 2.968 1.7851 0.6393 1.9292 29804TIP3 OH245985 3.291 6.535 2.281 -0.1517 -0.3757 0.4008 29804TIP3 H145986 3.374 6.581 2.287 0.7875 -1.3710 -2.8547 29804TIP3 H245987 3.314 6.442 2.289 -0.9283 -0.6515 -0.3710 29805TIP3 OH245988 11.453 6.712 13.540 0.2072 -0.1421 -0.0304 29805TIP3 H145989 11.536 6.756 13.520 0.1342 0.0855 0.1555 29805TIP3 H245990 11.448 6.640 13.477 1.1152 -0.8882 0.7181 29806TIP3 OH245991 11.239 4.691 4.319 0.3176 -0.7756 -0.1542 29806TIP3 H145992 11.194 4.631 4.378 1.5507 -0.9657 0.6222 29806TIP3 H245993 11.171 4.721 4.259 -0.9784 -0.5777 1.3495 29807TIP3 OH245994 5.058 8.766 0.131 -0.1608 -0.0904 -0.4613 29807TIP3 H145995 5.083 8.691 0.077 0.0667 -0.9908 0.8284 29807TIP3 H245996 5.137 8.788 0.180 0.1751 1.9040 -1.7871 29808TIP3 OH245997 8.302 4.079 0.968 -0.0844 0.3268 0.4627 29808TIP3 H145998 8.349 4.150 1.011 -2.0212 0.8201 1.9563 29808TIP3 H245999 8.319 4.091 0.875 1.6379 1.2119 0.8492 29809TIP3 OH246000 11.280 5.371 3.081 -0.2800 0.3782 -0.2467 29809TIP3 H146001 11.355 5.319 3.053 -1.0367 -1.9160 1.6211 29809TIP3 H246002 11.228 5.382 3.002 1.4716 1.1255 -1.3519 29810TIP3 OH246003 6.879 8.738 1.095 -0.2435 -0.3195 0.2930 29810TIP3 H146004 6.910 8.793 1.167 -0.8075 -0.2837 0.5156 29810TIP3 H246005 6.828 8.669 1.138 -0.5887 -0.2956 -0.0690 29811TIP3 OH246006 8.131 6.045 3.732 0.3276 0.2656 -0.4690 29811TIP3 H146007 8.108 6.108 3.665 0.5390 1.2622 0.3684 29811TIP3 H246008 8.099 5.961 3.699 -1.0790 1.0068 -1.0390 29812TIP3 OH246009 10.596 0.227 13.509 -0.5231 0.1113 0.1682 29812TIP3 H146010 10.597 0.147 13.561 1.2111 0.1622 0.2725 29812TIP3 H246011 10.673 0.275 13.538 0.1864 0.3995 -2.0394 29813TIP3 OH246012 3.822 3.888 2.296 0.7463 0.1651 -0.0771 29813TIP3 H146013 3.897 3.847 2.252 -0.0014 0.6359 -1.8709 29813TIP3 H246014 3.819 3.977 2.261 -0.0698 0.4511 0.6936 29814TIP3 OH246015 6.978 9.240 10.246 0.3166 0.1820 -0.2364 29814TIP3 H146016 6.987 9.220 10.152 0.6725 0.1218 -0.1906 29814TIP3 H246017 6.946 9.159 10.285 -0.7365 0.4793 -0.4456 29815TIP3 OH246018 8.727 9.408 3.958 -0.2740 0.1919 -0.1484 29815TIP3 H146019 8.633 9.394 3.960 -0.2443 0.0827 1.1772 29815TIP3 H246020 8.763 9.337 4.011 0.3219 1.7864 1.7110 29816TIP3 OH246021 1.893 0.539 3.592 0.4052 -0.1357 -0.4379 29816TIP3 H146022 1.888 0.542 3.688 0.6592 2.7792 -0.4396 29816TIP3 H246023 1.912 0.629 3.566 -1.3709 -0.4669 -3.3395 29817TIP3 OH246024 6.826 5.905 0.642 -0.2029 -0.3907 -0.2284 29817TIP3 H146025 6.886 5.836 0.669 -0.6848 -0.2236 1.4146 29817TIP3 H246026 6.858 5.984 0.685 0.1427 0.3772 -1.8019 29818TIP3 OH246027 6.515 8.420 12.769 0.2623 -0.1413 -0.0927 29818TIP3 H146028 6.491 8.419 12.677 0.3542 2.1250 -0.2037 29818TIP3 H246029 6.602 8.382 12.772 0.9110 1.1781 -1.2020 29819TIP3 OH246030 6.597 10.257 4.140 -0.1599 0.2680 -0.6551 29819TIP3 H146031 6.578 10.208 4.220 0.4914 -0.5424 -0.9927 29819TIP3 H246032 6.604 10.348 4.170 -0.0945 0.0006 0.1775 29820TIP3 OH246033 3.853 7.691 3.996 0.2362 0.5121 0.9782 29820TIP3 H146034 3.777 7.716 3.942 0.0971 0.1161 0.9852 29820TIP3 H246035 3.815 7.641 4.068 0.4700 0.6333 1.1838 29821TIP3 OH246036 10.539 5.485 4.847 -0.0334 -0.2700 -0.0883 29821TIP3 H146037 10.629 5.508 4.823 0.3900 -1.1105 0.6452 29821TIP3 H246038 10.498 5.569 4.868 0.9774 0.0220 0.8526 29822TIP3 OH246039 5.650 1.920 0.643 -0.2464 0.0694 -0.1883 29822TIP3 H146040 5.562 1.951 0.625 -0.0715 -0.2155 -1.6888 29822TIP3 H246041 5.679 1.881 0.560 0.8388 -0.9122 0.6181 29823TIP3 OH246042 0.207 7.771 10.533 -0.0790 0.0917 0.0489 29823TIP3 H146043 0.159 7.690 10.545 -0.2585 -0.3310 -2.8572 29823TIP3 H246044 0.298 7.743 10.522 -0.1470 0.2412 -0.9970 29824TIP3 OH246045 3.116 9.649 1.902 -0.4803 -0.0247 -0.1012 29824TIP3 H146046 3.128 9.568 1.950 -1.5960 0.3929 0.9137 29824TIP3 H246047 3.194 9.701 1.923 -0.3522 -0.3423 0.2131 29825TIP3 OH246048 10.083 7.423 0.322 -0.5756 0.1851 0.3661 29825TIP3 H146049 10.046 7.472 0.248 -1.5999 -0.1045 0.6771 29825TIP3 H246050 10.165 7.468 0.342 -0.6140 0.6669 -0.5208 29826TIP3 OH246051 6.598 7.041 2.337 0.5147 0.1442 0.0138 29826TIP3 H146052 6.529 7.057 2.401 0.2146 3.1357 -0.9092 29826TIP3 H246053 6.652 6.972 2.375 -2.1960 -1.3458 1.3680 29827TIP3 OH246054 8.733 5.212 12.089 -0.3357 -0.1000 -0.1847 29827TIP3 H146055 8.796 5.144 12.067 0.4827 0.3794 0.5824 29827TIP3 H246056 8.735 5.216 12.185 -1.9297 -0.4301 -0.1147 29828TIP3 OH246057 5.082 1.605 10.776 -0.2272 -0.1068 0.3040 29828TIP3 H146058 5.099 1.564 10.861 2.1088 0.4305 0.1598 29828TIP3 H246059 5.024 1.544 10.730 2.0202 -2.6158 0.5923 29829TIP3 OH246060 4.510 0.094 3.623 -0.1521 -0.8454 0.3890 29829TIP3 H146061 4.440 0.037 3.591 0.6532 -2.1146 0.8160 29829TIP3 H246062 4.506 0.171 3.565 0.0399 -2.2256 -1.5549 29830TIP3 OH246063 9.303 0.915 1.132 -0.0536 0.6703 -0.0870 29830TIP3 H146064 9.318 0.952 1.045 1.9670 -0.0791 -0.1130 29830TIP3 H246065 9.339 0.826 1.127 -0.7739 0.2789 1.2379 29831TIP3 OH246066 8.246 5.122 10.991 0.2215 0.0501 -0.0461 29831TIP3 H146067 8.313 5.132 10.924 2.1270 1.9574 1.9426 29831TIP3 H246068 8.164 5.143 10.947 1.5938 3.0817 -1.4410 29832TIP3 OH246069 8.860 3.155 2.673 0.4628 -0.3634 -0.2156 29832TIP3 H146070 8.806 3.152 2.595 -0.1639 1.8887 0.0648 29832TIP3 H246071 8.809 3.207 2.736 2.0653 0.1311 0.7494 29833TIP3 OH246072 7.933 5.905 10.747 0.2817 0.2085 -0.8511 29833TIP3 H146073 7.933 5.819 10.789 -0.6059 -0.1969 -1.6583 29833TIP3 H246074 8.026 5.927 10.738 0.5067 0.1024 0.8643 29834TIP3 OH246075 4.001 5.325 13.311 -0.8610 -0.1493 -0.0229 29834TIP3 H146076 3.955 5.241 13.306 -2.1774 0.4146 1.7492 29834TIP3 H246077 3.935 5.391 13.291 0.0503 0.5372 -0.9307 29835TIP3 OH246078 5.735 2.309 0.280 0.2103 -0.1718 -0.1580 29835TIP3 H146079 5.743 2.334 0.188 -0.0430 1.8739 0.3349 29835TIP3 H246080 5.643 2.324 0.302 0.7702 1.7917 1.0459 29836TIP3 OH246081 1.011 7.915 1.760 0.1590 -0.0825 0.2858 29836TIP3 H146082 1.018 7.987 1.697 -0.6252 0.0987 0.3950 29836TIP3 H246083 1.066 7.846 1.723 -1.4615 -0.5416 -1.4181 29837TIP3 OH246084 8.364 3.118 4.045 -0.1218 0.5124 0.7841 29837TIP3 H146085 8.410 3.197 4.072 0.3937 0.9181 -1.1565 29837TIP3 H246086 8.422 3.046 4.072 -0.4362 0.7717 2.2442 29838TIP3 OH246087 0.323 6.500 10.294 0.1147 0.2524 0.2257 29838TIP3 H146088 0.289 6.543 10.216 -0.2004 0.8692 0.6957 29838TIP3 H246089 0.359 6.417 10.262 -1.8915 -0.4816 -0.2956 29839TIP3 OH246090 0.984 8.020 0.810 -0.0953 -0.2575 0.3922 29839TIP3 H146091 1.000 8.036 0.903 -1.6245 0.9846 0.4795 29839TIP3 H246092 1.068 7.988 0.777 0.0854 -2.1474 2.4681 29840TIP3 OH246093 4.668 2.706 2.203 0.5636 0.2439 0.1793 29840TIP3 H146094 4.666 2.707 2.299 -4.2505 2.2022 0.3444 29840TIP3 H246095 4.670 2.799 2.179 -1.2180 -0.0892 -1.4461 29841TIP3 OH246096 1.523 4.193 4.287 0.0508 -0.4737 -0.3746 29841TIP3 H146097 1.441 4.210 4.333 0.6189 -3.6403 2.1484 29841TIP3 H246098 1.508 4.112 4.240 0.8819 0.4775 -2.3975 29842TIP3 OH246099 0.248 0.708 0.120 0.1395 0.2004 0.7193 29842TIP3 H146100 0.321 0.659 0.157 0.7329 -1.4904 -2.3673 29842TIP3 H246101 0.281 0.798 0.115 0.9980 -0.0318 1.8099 29843TIP3 OH246102 0.144 3.796 0.783 0.0987 -0.2063 0.4320 29843TIP3 H146103 0.176 3.713 0.746 1.2055 0.5398 -0.3225 29843TIP3 H246104 0.051 3.797 0.761 0.3184 -0.7037 -0.6032 29844TIP3 OH246105 3.764 9.715 1.632 -0.0787 -0.1644 -0.0220 29844TIP3 H146106 3.826 9.642 1.644 -0.0959 -0.2673 -0.5172 29844TIP3 H246107 3.690 9.693 1.688 -0.6307 -1.1693 -1.1034 29845TIP3 OH246108 6.933 7.998 11.139 0.2960 -0.4228 0.2127 29845TIP3 H146109 6.917 8.064 11.071 -0.3757 -1.3513 -0.5412 29845TIP3 H246110 6.999 8.039 11.195 1.8313 -0.1301 -1.6922 29846TIP3 OH246111 4.377 3.049 2.375 -0.2731 -0.5150 -0.1234 29846TIP3 H146112 4.318 3.097 2.433 0.5154 -0.1115 0.3730 29846TIP3 H246113 4.354 2.957 2.388 -1.3824 -0.3290 -0.6184 29847TIP3 OH246114 7.962 9.506 12.523 0.2205 -0.8591 -0.2411 29847TIP3 H146115 8.034 9.566 12.539 -1.0478 -0.0971 3.7502 29847TIP3 H246116 7.896 9.530 12.588 -2.2055 -3.7579 -1.3960 29848TIP3 OH246117 8.377 8.719 0.380 0.6047 -0.5520 0.5317 29848TIP3 H146118 8.287 8.738 0.353 0.5896 -2.6505 -1.1511 29848TIP3 H246119 8.427 8.716 0.298 1.8518 -1.0718 1.2801 29849TIP3 OH246120 10.513 3.517 4.062 -0.0988 0.0423 0.4709 29849TIP3 H146121 10.421 3.527 4.038 0.0243 0.1852 0.0379 29849TIP3 H246122 10.549 3.605 4.061 0.3698 -0.1341 -0.7700 29850TIP3 OH246123 1.500 6.049 0.772 -0.2019 0.5862 -0.7579 29850TIP3 H146124 1.435 6.006 0.828 2.0501 -1.3195 0.5601 29850TIP3 H246125 1.477 6.022 0.683 -0.3500 -1.2911 -0.1763 29851TIP3 OH246126 4.198 3.596 4.406 0.1138 0.4335 -0.2421 29851TIP3 H146127 4.182 3.522 4.347 1.7866 -0.5290 0.4601 29851TIP3 H246128 4.174 3.673 4.354 -2.8468 -0.5906 -0.5791 29852TIP3 OH246129 3.697 7.341 3.431 0.3448 0.0623 0.8225 29852TIP3 H146130 3.663 7.276 3.370 2.6392 1.0464 -1.7056 29852TIP3 H246131 3.654 7.423 3.405 1.2657 0.4714 0.5360 29853TIP3 OH246132 3.184 7.366 13.176 -0.5734 0.0527 0.2476 29853TIP3 H146133 3.181 7.327 13.089 1.5501 0.3471 0.0157 29853TIP3 H246134 3.155 7.456 13.163 -1.7514 -0.3131 0.1468 29854TIP3 OH246135 0.087 4.121 11.908 -0.6129 -0.1571 0.0168 29854TIP3 H146136 0.155 4.174 11.866 1.3124 -1.6863 1.0379 29854TIP3 H246137 0.108 4.125 12.001 -2.1116 -0.4479 0.3788 29855TIP3 OH246138 5.488 9.925 12.838 0.2966 -0.2368 0.3402 29855TIP3 H146139 5.536 9.847 12.868 1.4382 0.1558 -0.3898 29855TIP3 H246140 5.556 9.982 12.802 -0.8866 -0.5773 -2.8201 29856TIP3 OH246141 8.571 7.633 3.472 -0.3631 0.5374 0.6181 29856TIP3 H146142 8.574 7.589 3.388 -0.0342 -0.2246 1.0232 29856TIP3 H246143 8.639 7.701 3.467 0.0058 0.1540 0.4609 29857TIP3 OH246144 9.776 8.366 2.827 -0.5857 0.0902 0.2630 29857TIP3 H146145 9.711 8.331 2.889 -0.2306 -1.8440 -0.4013 29857TIP3 H246146 9.847 8.303 2.828 -0.0583 0.6105 -1.2886 29858TIP3 OH246147 9.507 1.454 3.612 -0.2970 0.0251 -0.3830 29858TIP3 H146148 9.462 1.520 3.559 -0.8212 1.2364 1.5157 29858TIP3 H246149 9.600 1.471 3.597 -0.3539 2.3931 1.3717 29859TIP3 OH246150 8.343 9.267 1.068 -0.1600 -0.1454 -0.3353 29859TIP3 H146151 8.258 9.309 1.058 -1.6279 -2.8499 -0.3791 29859TIP3 H246152 8.328 9.176 1.043 2.8213 -0.7090 -0.5114 29860TIP3 OH246153 5.697 6.592 3.013 -0.7171 -0.4213 0.2720 29860TIP3 H146154 5.757 6.523 3.042 0.6216 0.2510 -0.7852 29860TIP3 H246155 5.624 6.545 2.972 0.7409 -1.2594 -1.5302 29861TIP3 OH246156 8.893 7.540 11.900 -0.6493 -0.4589 0.2298 29861TIP3 H146157 8.915 7.570 11.811 1.5057 -0.2215 0.7963 29861TIP3 H246158 8.864 7.619 11.945 0.3428 -0.1500 0.3395 29862TIP3 OH246159 1.296 8.304 1.723 -0.7067 -0.5092 0.4757 29862TIP3 H146160 1.219 8.332 1.772 -0.1646 -0.4434 1.3157 29862TIP3 H246161 1.303 8.210 1.739 -1.4909 -0.8279 -0.8764 29863TIP3 OH246162 11.339 11.286 3.060 -0.1570 0.8172 0.2504 29863TIP3 H146163 11.340 11.192 3.043 0.8294 0.9469 -0.4891 29863TIP3 H246164 11.262 11.318 3.013 0.0820 0.5193 -0.3519 29864TIP3 OH246165 1.269 9.002 3.582 -0.2156 0.4293 0.0699 29864TIP3 H146166 1.278 9.073 3.518 -1.9794 -0.0299 -0.7645 29864TIP3 H246167 1.247 8.925 3.529 0.6890 -0.5291 1.0441 29865TIP3 OH246168 2.402 11.310 4.799 0.4325 -0.3796 -0.3869 29865TIP3 H146169 2.466 11.284 4.865 -0.1343 -0.3738 0.1754 29865TIP3 H246170 2.375 11.228 4.757 -0.1262 -0.5246 0.2464 29866TIP3 OH246171 2.783 11.551 1.449 -0.0741 0.6741 0.3991 29866TIP3 H146172 2.804 11.623 1.508 0.0564 -0.1164 1.3255 29866TIP3 H246173 2.826 11.475 1.487 -1.3874 -0.1911 0.2199 29867TIP3 OH246174 9.197 10.654 10.963 1.0470 0.2733 -1.1286 29867TIP3 H146175 9.189 10.726 10.900 1.6636 1.0320 -0.3698 29867TIP3 H246176 9.112 10.652 11.007 1.2170 0.9365 -0.7501 29868TIP3 OH246177 4.831 8.894 2.112 -0.1458 0.3904 -0.1357 29868TIP3 H146178 4.823 8.918 2.204 -1.4898 -1.7004 0.3411 29868TIP3 H246179 4.752 8.929 2.071 0.5364 1.4808 -0.5816 29869TIP3 OH246180 8.893 11.425 1.993 -0.4409 0.3795 -0.5355 29869TIP3 H146181 8.988 11.434 1.998 -0.3904 -0.6816 1.4539 29869TIP3 H246182 8.861 11.511 1.968 0.9632 1.1070 0.1055 29870TIP3 OH246183 5.250 2.139 2.886 0.0829 0.4355 0.6646 29870TIP3 H146184 5.230 2.217 2.938 0.4962 -0.4101 2.1650 29870TIP3 H246185 5.172 2.084 2.895 -0.3371 0.7798 -0.6499 29871TIP3 OH246186 10.961 0.467 0.915 0.3662 0.0397 -0.1896 29871TIP3 H146187 10.935 0.519 0.991 -0.7764 -0.7913 0.0242 29871TIP3 H246188 10.912 0.503 0.842 2.8158 2.0352 -1.0089 29872TIP3 OH246189 8.059 3.187 12.773 0.3073 -0.6271 0.1711 29872TIP3 H146190 8.033 3.106 12.817 -1.6794 -1.1101 -1.7134 29872TIP3 H246191 8.023 3.257 12.827 0.9735 -1.0346 1.1642 29873TIP3 OH246192 1.161 4.265 1.212 -0.3362 0.0795 0.2652 29873TIP3 H146193 1.070 4.273 1.242 -0.2049 -1.5611 1.2352 29873TIP3 H246194 1.157 4.203 1.139 0.1539 -1.3755 1.4118 29874TIP3 OH246195 8.820 0.956 4.072 0.0157 -0.0582 -0.2772 29874TIP3 H146196 8.904 0.983 4.109 -0.6146 1.9466 -0.2151 29874TIP3 H246197 8.822 0.989 3.982 -0.3314 -0.8777 -0.5989 29875TIP3 OH246198 7.585 5.201 0.428 0.0698 0.2680 -0.0160 29875TIP3 H146199 7.634 5.240 0.500 -1.0319 1.5683 0.0717 29875TIP3 H246200 7.652 5.181 0.362 0.9580 0.0438 0.9224 29876TIP3 OH246201 10.912 2.977 12.722 -0.0612 -0.4764 -0.5759 29876TIP3 H146202 10.911 2.993 12.817 -1.8059 0.4956 -0.7107 29876TIP3 H246203 10.819 2.980 12.697 0.4500 0.6707 -2.5390 29877TIP3 OH246204 2.376 6.209 1.256 0.5889 0.1312 0.3085 29877TIP3 H146205 2.399 6.139 1.318 -0.0237 -1.2589 -0.9831 29877TIP3 H246206 2.292 6.242 1.288 1.3296 0.9813 1.4750 29878TIP3 OH246207 10.383 8.665 3.478 0.0956 0.4163 -0.4620 29878TIP3 H146208 10.339 8.672 3.563 -1.4186 -0.4531 -1.1366 29878TIP3 H246209 10.455 8.603 3.494 0.3966 0.9571 0.3787 29879TIP3 OH246210 11.239 8.496 3.665 -0.0980 0.3365 -0.4167 29879TIP3 H146211 11.187 8.420 3.692 1.9077 -1.2821 -0.8907 29879TIP3 H246212 11.211 8.513 3.575 0.8908 -1.2298 -1.0650 29880TIP3 OH246213 2.701 11.103 13.336 -0.1113 -0.8293 -0.0126 29880TIP3 H146214 2.662 11.186 13.309 -0.7102 -1.4593 -1.1153 29880TIP3 H246215 2.637 11.036 13.312 0.0524 -1.5850 1.4782 29881TIP3 OH246216 1.785 8.340 9.688 0.1057 0.2832 -0.1205 29881TIP3 H146217 1.767 8.429 9.658 1.1315 0.4813 -0.1793 29881TIP3 H246218 1.699 8.305 9.711 -0.6925 0.2768 -2.8158 29882TIP3 OH246219 2.894 4.264 9.664 0.3342 -0.5087 -0.4925 29882TIP3 H146220 2.900 4.203 9.738 0.9884 1.2133 0.9548 29882TIP3 H246221 2.837 4.334 9.695 2.3183 1.3423 -0.7418 29883TIP3 OH246222 2.191 7.865 1.243 0.4070 -0.1694 -0.5011 29883TIP3 H146223 2.229 7.915 1.171 -0.1032 -1.1117 -1.4463 29883TIP3 H246224 2.265 7.842 1.299 0.8562 0.2374 -0.9273 29884TIP3 OH246225 7.309 0.384 3.454 0.0897 0.0062 0.0473 29884TIP3 H146226 7.341 0.297 3.478 -0.3759 0.6838 3.6900 29884TIP3 H246227 7.215 0.380 3.469 -0.0669 0.8943 -0.6309 29885TIP3 OH246228 7.801 3.298 12.875 -0.4243 -0.2412 -0.5036 29885TIP3 H146229 7.740 3.333 12.810 -0.9566 0.1589 0.1951 29885TIP3 H246230 7.761 3.215 12.902 -0.2635 -0.3513 -0.6040 29886TIP3 OH246231 10.541 8.207 10.398 0.5486 -0.0579 0.2028 29886TIP3 H146232 10.457 8.205 10.445 1.5956 -0.5467 2.1549 29886TIP3 H246233 10.527 8.269 10.327 -1.3653 0.1228 0.6792 29887TIP3 OH246234 4.250 3.672 12.721 0.1038 -0.0615 0.1530 29887TIP3 H146235 4.155 3.672 12.725 0.0474 -0.3313 -0.9349 29887TIP3 H246236 4.278 3.700 12.809 -0.9479 -1.1133 0.8441 29888TIP3 OH246237 1.880 0.317 3.774 -0.9732 -0.1325 0.8963 29888TIP3 H146238 1.827 0.351 3.847 -1.7356 1.1243 -0.2005 29888TIP3 H246239 1.894 0.225 3.796 -0.3212 0.4314 3.1285 29889TIP3 OH246240 2.183 4.451 13.021 0.3704 0.0487 0.2530 29889TIP3 H146241 2.278 4.458 13.008 0.3617 0.7876 0.5652 29889TIP3 H246242 2.167 4.490 13.107 -0.1777 -0.3852 0.3521 29890TIP3 OH246243 0.280 9.820 0.288 -0.0184 0.3813 -0.6272 29890TIP3 H146244 0.324 9.787 0.210 1.2725 -0.4751 0.4322 29890TIP3 H246245 0.348 9.868 0.336 -1.4302 3.2952 -1.3016 29891TIP3 OH246246 3.262 4.729 9.862 -0.3270 0.4492 0.1200 29891TIP3 H146247 3.260 4.642 9.821 -1.7881 -0.1920 1.4526 29891TIP3 H246248 3.204 4.782 9.808 -0.6662 0.1569 0.1902 29892TIP3 OH246249 1.418 7.095 1.242 0.0866 0.2174 0.2098 29892TIP3 H146250 1.322 7.095 1.234 -0.1697 -2.4713 1.8596 29892TIP3 H246251 1.444 7.014 1.198 1.4264 0.1441 1.0972 29893TIP3 OH246252 5.499 9.846 11.793 0.1612 1.0886 -0.0793 29893TIP3 H146253 5.532 9.825 11.880 0.0812 -0.0058 -0.3015 29893TIP3 H246254 5.577 9.869 11.742 0.3264 0.6745 -0.0104 29894TIP3 OH246255 10.909 6.794 2.435 -0.6412 -0.0587 -0.1364 29894TIP3 H146256 10.984 6.800 2.376 0.3557 -0.7762 1.0188 29894TIP3 H246257 10.849 6.733 2.392 -0.4806 0.3441 -0.9554 29895TIP3 OH246258 9.112 6.191 4.878 0.1370 0.2360 -0.5345 29895TIP3 H146259 9.073 6.130 4.940 -2.0367 2.6914 0.7389 29895TIP3 H246260 9.087 6.157 4.792 -0.3517 -1.0514 0.0963 29896TIP3 OH246261 5.697 11.004 11.328 0.0909 -0.8254 -0.3024 29896TIP3 H146262 5.668 10.913 11.317 -0.4898 -0.5498 -1.1794 29896TIP3 H246263 5.789 11.003 11.301 0.4994 -1.4137 1.0524 29897TIP3 OH246264 11.404 6.645 12.478 0.1846 -0.1419 -0.0074 29897TIP3 H146265 11.351 6.598 12.414 -0.2853 1.6783 -1.0410 29897TIP3 H246266 11.494 6.619 12.459 -0.1880 -2.3864 1.0184 29898TIP3 OH246267 5.067 9.440 12.081 -0.3727 0.3620 -0.0949 29898TIP3 H146268 4.988 9.443 12.136 1.6636 2.6991 3.0819 29898TIP3 H246269 5.055 9.512 12.019 -0.6564 0.8352 0.5016 29899TIP3 OH246270 4.075 9.457 3.254 -0.5051 0.3238 0.4320 29899TIP3 H146271 3.999 9.490 3.303 -0.9143 -0.4526 0.3305 29899TIP3 H246272 4.058 9.364 3.244 1.8050 -0.5178 2.9442 29900TIP3 OH246273 2.234 0.591 9.873 -0.2312 0.5293 -0.1381 29900TIP3 H146274 2.280 0.538 9.808 1.4531 0.8794 0.7034 29900TIP3 H246275 2.159 0.626 9.826 0.1885 -0.3100 -1.5096 29901TIP3 OH246276 8.369 6.395 0.235 -0.0315 -0.4164 0.5831 29901TIP3 H146277 8.333 6.429 0.153 -0.5455 -0.9942 0.5623 29901TIP3 H246278 8.416 6.315 0.210 -0.2684 -0.6470 0.8592 29902TIP3 OH246279 8.087 7.255 3.955 0.0801 -0.1586 0.2676 29902TIP3 H146280 8.004 7.304 3.955 0.1038 0.0019 2.5240 29902TIP3 H246281 8.078 7.193 4.027 2.4477 0.8792 1.5827 29903TIP3 OH246282 1.525 3.681 10.563 0.6912 -0.3546 -0.1511 29903TIP3 H146283 1.519 3.611 10.498 -0.3806 1.0145 -1.6210 29903TIP3 H246284 1.600 3.658 10.617 0.2329 -2.7376 -0.4288 29904TIP3 OH246285 1.368 8.166 3.821 0.5553 0.4385 0.5052 29904TIP3 H146286 1.434 8.221 3.779 -0.1453 0.7884 -0.1481 29904TIP3 H246287 1.289 8.218 3.821 -0.2806 -0.7629 -0.6579 29905TIP3 OH246288 0.273 1.154 8.617 0.9289 -0.1427 0.4384 29905TIP3 H146289 0.232 1.234 8.652 -0.8841 0.2400 -2.3093 29905TIP3 H246290 0.334 1.185 8.550 0.0946 -1.0319 -0.7696 29906TIP3 OH246291 7.677 9.429 13.201 -0.5420 0.1078 -0.6386 29906TIP3 H146292 7.738 9.401 13.269 1.1867 1.4995 -1.5110 29906TIP3 H246293 7.702 9.519 13.182 -4.2639 1.5369 0.3602 29907TIP3 OH246294 4.465 11.418 10.925 -0.0421 -0.6076 -0.3420 29907TIP3 H146295 4.487 11.332 10.960 0.9681 0.0761 0.8005 29907TIP3 H246296 4.550 11.461 10.914 -0.5856 0.8025 0.6640 29908TIP3 OH246297 1.740 8.719 13.319 -0.5773 0.1052 -0.1609 29908TIP3 H146298 1.750 8.664 13.242 2.6377 -0.6211 0.6241 29908TIP3 H246299 1.751 8.808 13.286 0.2033 -0.1621 -0.6547 29909TIP3 OH246300 0.588 7.741 4.250 0.3206 -0.8039 -0.5668 29909TIP3 H146301 0.531 7.777 4.318 2.9988 -0.3967 1.6746 29909TIP3 H246302 0.617 7.818 4.200 0.3772 -0.7616 -0.4701 29910TIP3 OH246303 11.155 4.965 1.373 0.6701 -0.1555 0.1528 29910TIP3 H146304 11.214 4.994 1.443 -0.3151 1.2735 0.4164 29910TIP3 H246305 11.173 5.024 1.300 -0.2587 0.1489 0.1569 29911TIP3 OH246306 5.463 7.916 4.400 0.0590 -0.7076 0.1945 29911TIP3 H146307 5.510 7.832 4.401 0.0392 -0.7255 1.4276 29911TIP3 H246308 5.404 7.910 4.475 -2.0001 -0.7173 -1.3481 29912TIP3 OH246309 1.595 7.795 0.231 -0.1294 0.0013 0.0963 29912TIP3 H146310 1.503 7.805 0.206 -0.5001 0.5627 1.5920 29912TIP3 H246311 1.624 7.718 0.182 -1.7009 -0.8347 0.4061 29913TIP3 OH246312 0.516 1.781 11.891 -0.4126 0.0124 0.2845 29913TIP3 H146313 0.541 1.689 11.888 0.2835 0.0914 2.2738 29913TIP3 H246314 0.597 1.829 11.874 -0.9329 0.3268 -1.6618 29914TIP3 OH246315 3.390 2.428 12.299 0.0055 0.4293 -0.2850 29914TIP3 H146316 3.374 2.473 12.216 0.9806 -0.0528 -0.7423 29914TIP3 H246317 3.439 2.490 12.352 0.8468 0.1307 -0.7024 29915TIP3 OH246318 10.666 4.742 0.608 0.1321 -0.0838 0.1360 29915TIP3 H146319 10.599 4.739 0.539 -0.1658 0.6237 0.3908 29915TIP3 H246320 10.708 4.656 0.603 0.4546 0.1301 -1.2584 29916TIP3 OH246321 8.426 10.698 12.661 -0.1888 0.3465 -0.2528 29916TIP3 H146322 8.466 10.631 12.717 -0.7032 -1.1449 -1.5841 29916TIP3 H246323 8.438 10.780 12.709 0.3023 -0.7112 1.5290 29917TIP3 OH246324 10.436 2.418 10.420 -0.4689 -0.2971 -0.7129 29917TIP3 H146325 10.492 2.376 10.485 -1.4937 -0.6484 -0.0404 29917TIP3 H246326 10.489 2.490 10.386 -0.2061 0.4360 1.1180 29918TIP3 OH246327 1.431 5.673 0.657 -0.1220 0.5469 -0.1493 29918TIP3 H146328 1.442 5.741 0.591 -0.0304 0.5091 -0.1733 29918TIP3 H246329 1.342 5.640 0.643 -0.3360 0.9802 0.1666 29919TIP3 OH246330 11.545 3.290 3.603 -0.5735 0.1084 0.0569 29919TIP3 H146331 11.571 3.199 3.588 -0.7632 0.2781 -1.4782 29919TIP3 H246332 11.542 3.299 3.698 -2.6667 -2.0986 0.2838 29920TIP3 OH246333 4.827 4.525 3.053 -0.2621 -0.1997 0.3098 29920TIP3 H146334 4.888 4.598 3.043 0.0427 -0.3443 1.0642 29920TIP3 H246335 4.743 4.566 3.075 0.1638 -0.1088 1.8714 29921TIP3 OH246336 7.057 2.626 13.046 0.1617 0.3322 0.2048 29921TIP3 H146337 7.124 2.692 13.025 1.1770 -0.2284 1.5059 29921TIP3 H246338 6.980 2.677 13.072 0.0673 0.9905 -1.2935 29922TIP3 OH246339 3.467 9.918 12.605 0.3516 0.4222 0.4946 29922TIP3 H146340 3.497 9.828 12.604 -0.7191 0.0547 -0.0589 29922TIP3 H246341 3.546 9.970 12.594 0.9939 -0.4393 0.9467 29923TIP3 OH246342 8.554 3.674 10.543 -0.1432 0.4069 -0.5280 29923TIP3 H146343 8.554 3.715 10.456 4.5313 -1.1692 -1.5530 29923TIP3 H246344 8.607 3.733 10.597 0.5925 -0.7285 0.0115 29924TIP3 OH246345 5.711 5.373 1.545 0.0045 0.4128 0.4996 29924TIP3 H146346 5.718 5.291 1.595 -0.2507 0.0507 -0.0391 29924TIP3 H246347 5.767 5.435 1.592 -0.8988 0.3436 1.7301 29925TIP3 OH246348 5.002 5.262 0.920 0.3615 0.8410 0.2965 29925TIP3 H146349 5.031 5.295 0.835 1.4064 -0.5050 0.0813 29925TIP3 H246350 5.074 5.283 0.980 0.8094 -0.4837 0.2652 29926TIP3 OH246351 4.014 0.329 2.498 -0.0593 0.1723 0.1409 29926TIP3 H146352 4.070 0.345 2.573 0.0144 -0.9011 0.3313 29926TIP3 H246353 3.997 0.416 2.461 -1.9399 1.0096 2.7132 29927TIP3 OH246354 2.686 1.665 11.758 -0.6968 0.4002 0.0460 29927TIP3 H146355 2.607 1.692 11.805 -1.2114 -0.0571 -0.5478 29927TIP3 H246356 2.664 1.674 11.665 0.4519 1.7233 -0.1410 29928TIP3 OH246357 7.722 4.179 3.857 0.1449 -0.1071 -0.3118 29928TIP3 H146358 7.763 4.178 3.770 0.1961 2.2255 -0.3804 29928TIP3 H246359 7.684 4.091 3.866 1.6397 -1.0061 -1.9365 29929TIP3 OH246360 0.543 10.940 4.259 0.0375 -0.0165 0.0668 29929TIP3 H146361 0.562 10.987 4.341 3.3750 0.0181 -0.5645 29929TIP3 H246362 0.590 10.990 4.192 0.0268 -1.7924 -1.3365 29930TIP3 OH246363 2.600 9.300 13.439 -0.1327 -0.6354 0.4290 29930TIP3 H146364 2.594 9.253 13.522 0.7339 0.1360 0.9550 29930TIP3 H246365 2.680 9.266 13.398 0.5986 0.4615 0.8945 29931TIP3 OH246366 8.258 6.733 3.856 -0.3134 -0.0428 -0.0776 29931TIP3 H146367 8.322 6.666 3.834 -0.9018 -1.1311 1.3675 29931TIP3 H246368 8.289 6.812 3.811 2.3859 -0.3745 0.9985 29932TIP3 OH246369 8.855 8.568 4.176 0.3894 0.0083 0.5601 29932TIP3 H146370 8.872 8.639 4.239 2.7772 1.5881 -1.6729 29932TIP3 H246371 8.764 8.583 4.148 0.6164 1.7902 0.6413 29933TIP3 OH246372 10.252 0.960 0.362 -0.0682 0.1362 0.5677 29933TIP3 H146373 10.251 1.044 0.316 0.6308 -0.7932 -1.2459 29933TIP3 H246374 10.255 0.983 0.455 0.6580 2.1083 0.1009 29934TIP3 OH246375 5.180 0.444 10.410 0.3983 0.2311 -0.0054 29934TIP3 H146376 5.126 0.415 10.483 -1.1266 1.2957 -0.6716 29934TIP3 H246377 5.245 0.502 10.449 1.4383 -1.4237 0.8671 29935TIP3 OH246378 11.155 0.370 12.676 0.0223 -0.1512 0.4406 29935TIP3 H146379 11.089 0.313 12.715 -0.5523 0.0252 -0.2658 29935TIP3 H246380 11.117 0.458 12.679 -0.2364 -0.1958 -0.9184 29936TIP3 OH246381 9.325 6.584 11.871 0.1450 0.4084 -0.0409 29936TIP3 H146382 9.343 6.554 11.782 0.1264 -0.8260 0.3543 29936TIP3 H246383 9.288 6.672 11.859 -3.1924 -1.0146 -1.5467 29937TIP3 OH246384 1.786 0.681 0.232 -0.5424 -0.4755 0.0795 29937TIP3 H146385 1.809 0.663 0.323 0.2902 -3.4048 -0.6113 29937TIP3 H246386 1.840 0.756 0.208 -0.9989 0.5613 2.0294 29938TIP3 OH246387 11.170 5.922 3.105 -0.3501 1.1687 0.0407 29938TIP3 H146388 11.187 5.829 3.120 2.0686 1.4217 -0.6274 29938TIP3 H246389 11.115 5.949 3.178 0.0234 -0.5089 0.9833 29939TIP3 OH246390 4.003 11.120 1.104 0.3972 -0.0313 -0.5575 29939TIP3 H146391 4.001 11.046 1.165 0.6157 -0.3884 -0.9712 29939TIP3 H246392 4.089 11.113 1.062 0.4177 0.4610 -0.5950 29940TIP3 OH246393 4.614 4.403 12.980 0.2871 0.1078 -0.3126 29940TIP3 H146394 4.604 4.371 12.891 -2.5609 -0.6054 0.1441 29940TIP3 H246395 4.632 4.496 12.970 -0.8694 0.2259 -1.6739 29941TIP3 OH246396 3.816 2.849 4.788 0.4794 -0.0938 -0.6372 29941TIP3 H146397 3.764 2.908 4.733 -0.9239 0.8288 1.5281 29941TIP3 H246398 3.804 2.763 4.750 -4.2580 -0.2863 0.6345 29942TIP3 OH246399 8.172 3.965 12.469 -0.1825 0.1753 -0.1769 29942TIP3 H146400 8.152 4.015 12.549 1.3668 -0.3362 0.5732 29942TIP3 H246401 8.138 3.877 12.487 2.6716 -0.7645 1.2009 29943TIP3 OH246402 1.898 9.693 9.191 0.5481 0.4924 -0.0412 29943TIP3 H146403 1.913 9.671 9.099 -2.3165 -3.2520 0.1493 29943TIP3 H246404 1.961 9.638 9.239 -1.0457 -1.1832 0.2429 29944TIP3 OH246405 8.158 8.353 4.354 -0.6781 0.3820 0.2231 29944TIP3 H146406 8.209 8.357 4.435 -0.7668 0.4146 0.2772 29944TIP3 H246407 8.183 8.270 4.314 1.6572 1.6569 -1.2171 29945TIP3 OH246408 5.726 3.688 12.412 -0.2243 0.0414 -0.1958 29945TIP3 H146409 5.766 3.760 12.462 0.7490 -0.7051 0.1512 29945TIP3 H246410 5.729 3.718 12.321 0.7491 0.1952 -0.1259 29946TIP3 OH246411 1.021 6.889 4.521 -0.0309 0.3035 0.1388 29946TIP3 H146412 1.020 6.890 4.425 -0.9391 -1.9757 0.0455 29946TIP3 H246413 1.035 6.797 4.544 0.4165 0.8321 2.2149 29947TIP3 OH246414 6.043 2.803 13.344 -0.2564 -0.0550 0.1381 29947TIP3 H146415 5.958 2.777 13.380 0.5768 -1.1036 1.4554 29947TIP3 H246416 6.036 2.786 13.250 -1.0778 -1.3949 0.4197 29948TIP3 OH246417 0.556 3.498 4.602 0.0254 0.1984 -0.4281 29948TIP3 H146418 0.559 3.402 4.592 -0.0295 0.1983 -0.4430 29948TIP3 H246419 0.644 3.521 4.632 -0.6284 -0.1064 1.8589 29949TIP3 OH246420 6.320 6.313 4.182 -0.4939 0.3819 -0.0177 29949TIP3 H146421 6.325 6.376 4.253 -2.1105 -0.0959 0.5634 29949TIP3 H246422 6.390 6.250 4.200 -0.1184 0.9311 0.4644 29950TIP3 OH246423 8.046 10.622 2.359 0.2409 0.5156 -0.6437 29950TIP3 H146424 7.989 10.625 2.435 0.9367 -0.7496 -0.0365 29950TIP3 H246425 8.123 10.573 2.388 0.8714 0.6864 -1.9321 29951TIP3 OH246426 7.186 3.630 2.385 -0.0670 -0.4277 -0.0696 29951TIP3 H146427 7.230 3.678 2.315 0.0511 1.9220 1.5249 29951TIP3 H246428 7.094 3.629 2.360 0.0431 -0.0553 -0.4928 29952TIP3 OH246429 2.952 0.940 2.775 -0.1901 -0.3610 0.4195 29952TIP3 H146430 2.976 0.947 2.683 -0.0138 2.9808 0.6182 29952TIP3 H246431 3.032 0.913 2.820 0.2496 -0.0392 -0.1741 29953TIP3 OH246432 8.670 10.195 1.501 -0.1009 -0.6574 0.3103 29953TIP3 H146433 8.575 10.189 1.505 -0.1958 0.2994 -0.3370 29953TIP3 H246434 8.697 10.116 1.455 -0.1767 -3.4094 4.4489 29954TIP3 OH246435 4.940 4.074 2.677 0.3027 0.4115 0.5330 29954TIP3 H146436 4.932 4.169 2.667 -0.6114 0.4404 1.3378 29954TIP3 H246437 5.029 4.060 2.709 0.9906 0.8464 -1.0891 29955TIP3 OH246438 2.853 9.330 2.182 -0.2564 -0.1090 0.5949 29955TIP3 H146439 2.780 9.386 2.155 -1.0187 -1.9425 -1.4677 29955TIP3 H246440 2.904 9.317 2.102 0.8912 -0.9170 1.4273 29956TIP3 OH246441 11.395 3.744 12.698 0.2109 -0.2831 0.0312 29956TIP3 H146442 11.455 3.781 12.763 0.0481 -0.8838 0.5330 29956TIP3 H246443 11.309 3.774 12.725 0.0769 -0.9847 0.4371 29957TIP3 OH246444 2.384 0.284 1.177 0.0352 0.6863 0.4323 29957TIP3 H146445 2.448 0.257 1.243 -1.8036 -0.3535 1.9201 29957TIP3 H246446 2.355 0.202 1.137 0.3280 1.2209 -0.9116 29958TIP3 OH246447 0.521 0.214 1.867 -0.5084 0.5931 -0.2014 29958TIP3 H146448 0.466 0.143 1.899 -0.0982 0.3918 0.0614 29958TIP3 H246449 0.509 0.212 1.772 0.5475 -0.7096 -0.3275 29959TIP3 OH246450 7.222 8.395 0.311 0.5849 -0.2913 -0.2982 29959TIP3 H146451 7.196 8.472 0.360 -0.4339 -0.7431 -0.1069 29959TIP3 H246452 7.298 8.360 0.358 2.0176 1.4059 -1.2276 29960TIP3 OH246453 9.492 8.360 2.152 -0.0178 0.0584 -0.3875 29960TIP3 H146454 9.527 8.421 2.088 0.4149 -1.2050 -1.3921 29960TIP3 H246455 9.545 8.282 2.142 -0.7407 -0.5958 0.6699 29961TIP3 OH246456 3.938 6.901 12.604 0.0674 0.1982 0.4446 29961TIP3 H146457 4.018 6.952 12.600 0.5010 -0.5300 -0.8713 29961TIP3 H246458 3.919 6.879 12.512 0.5556 -2.9448 0.9603 29962TIP3 OH246459 9.714 8.874 10.664 -0.3450 0.0149 -0.1148 29962TIP3 H146460 9.702 8.788 10.705 1.0694 0.2256 0.8369 29962TIP3 H246461 9.626 8.912 10.663 -0.8202 -1.0076 0.4314 29963TIP3 OH246462 3.776 8.594 1.107 -0.5608 0.1149 -0.3852 29963TIP3 H146463 3.690 8.579 1.146 -1.4614 -0.0228 -2.3391 29963TIP3 H246464 3.782 8.530 1.036 1.6096 -0.6001 0.3406 29964TIP3 OH246465 2.264 2.478 4.693 0.1646 -0.1894 0.1034 29964TIP3 H146466 2.298 2.450 4.778 0.0512 2.1938 0.9962 29964TIP3 H246467 2.171 2.458 4.697 0.4558 -1.7262 -0.2056 29965TIP3 OH246468 1.194 1.653 13.000 0.6350 0.5717 -0.4006 29965TIP3 H146469 1.274 1.603 13.016 -1.0820 -1.7732 1.6815 29965TIP3 H246470 1.179 1.701 13.082 -0.2821 0.6502 -0.5964 29966TIP3 OH246471 0.799 4.832 12.729 -0.2728 0.1835 0.8324 29966TIP3 H146472 0.891 4.807 12.733 -0.4211 -0.4609 0.3772 29966TIP3 H246473 0.772 4.844 12.820 -0.0932 -0.9509 1.0366 29967TIP3 OH246474 9.793 4.880 1.016 -0.1104 0.7075 0.1141 29967TIP3 H146475 9.702 4.906 1.026 -0.7185 -1.3794 0.4381 29967TIP3 H246476 9.790 4.786 1.000 1.8730 0.9668 -2.3874 29968TIP3 OH246477 0.075 3.462 0.752 0.1406 0.0199 0.3891 29968TIP3 H146478 0.036 3.540 0.713 1.2364 1.0786 1.3184 29968TIP3 H246479 0.022 3.390 0.720 -0.3574 1.0504 -1.2401 29969TIP3 OH246480 11.474 3.241 10.018 0.4101 -0.2350 -0.0730 29969TIP3 H146481 11.463 3.261 9.926 -0.4013 -0.9396 -0.1415 29969TIP3 H246482 11.564 3.266 10.038 0.1912 1.1343 -0.7277 29970TIP3 OH246483 0.111 7.496 3.596 0.4176 0.5101 0.4834 29970TIP3 H146484 0.057 7.559 3.548 -0.4390 1.5135 2.6600 29970TIP3 H246485 0.194 7.495 3.548 0.5481 3.4889 0.4647 29971TIP3 OH246486 1.666 4.503 11.800 -0.3106 -0.2571 -0.2547 29971TIP3 H146487 1.623 4.508 11.886 0.7837 -0.5951 0.3347 29971TIP3 H246488 1.594 4.497 11.737 -1.1368 0.2052 0.6228 29972TIP3 OH246489 0.072 4.278 1.138 -0.2792 -0.0490 -0.0738 29972TIP3 H146490 0.054 4.323 1.221 -1.6377 -0.1690 -0.2890 29972TIP3 H246491 0.121 4.343 1.087 1.5369 -0.3515 1.1910 29973TIP3 OH246492 8.623 7.646 12.160 0.3658 0.0621 0.3581 29973TIP3 H146493 8.607 7.634 12.066 0.0633 -0.0144 0.4183 29973TIP3 H246494 8.694 7.710 12.164 -0.5503 1.1356 0.0893 29974TIP3 OH246495 0.305 6.228 2.760 0.6603 0.2030 0.1489 29974TIP3 H146496 0.226 6.267 2.799 0.3633 -0.7979 0.5750 29974TIP3 H246497 0.271 6.166 2.696 1.0912 -0.4031 0.5021 29975TIP3 OH246498 7.611 6.588 0.865 0.2280 -0.5133 -0.0815 29975TIP3 H146499 7.560 6.582 0.946 2.7456 0.3445 1.6966 29975TIP3 H246500 7.571 6.660 0.817 -1.9100 -1.6450 -0.1505 29976TIP3 OH246501 7.028 5.027 3.939 -0.4176 -0.6791 -0.3377 29976TIP3 H146502 7.090 4.961 3.909 1.7035 0.6264 0.8542 29976TIP3 H246503 7.042 5.101 3.880 0.3752 0.1930 0.8943 29977TIP3 OH246504 10.108 4.271 2.501 0.5150 0.1685 0.4213 29977TIP3 H146505 10.145 4.289 2.588 2.2258 1.8136 -0.5796 29977TIP3 H246506 10.158 4.326 2.441 -0.5579 -0.9822 -1.6597 29978TIP3 OH246507 6.554 3.406 1.313 0.1630 -0.7592 -0.4345 29978TIP3 H146508 6.595 3.488 1.341 0.1145 -0.2014 -1.8800 29978TIP3 H246509 6.627 3.345 1.302 0.2208 -0.8557 0.4614 29979TIP3 OH246510 1.817 2.409 2.183 0.2064 -0.2384 0.3813 29979TIP3 H146511 1.853 2.364 2.260 -0.1016 -2.6122 -0.7602 29979TIP3 H246512 1.856 2.364 2.109 -1.8278 -0.0560 -0.8750 29980TIP3 OH246513 10.617 6.344 4.203 0.0991 -0.4276 0.5053 29980TIP3 H146514 10.612 6.294 4.285 -0.3030 0.3203 0.9435 29980TIP3 H246515 10.557 6.298 4.144 -0.1614 -0.5483 0.8609 29981TIP3 OH246516 8.400 0.814 9.925 -0.3349 -0.1299 -0.0418 29981TIP3 H146517 8.329 0.750 9.925 0.5190 -1.1319 -1.5336 29981TIP3 H246518 8.408 0.840 9.834 -0.6891 2.2051 0.5196 29982TIP3 OH246519 0.513 4.821 2.126 -0.2980 0.4118 0.2995 29982TIP3 H146520 0.507 4.777 2.042 -1.7062 1.0007 0.0748 29982TIP3 H246521 0.605 4.809 2.153 0.0703 -0.0983 -1.1261 29983TIP3 OH246522 9.441 2.426 3.293 0.1023 -0.8204 0.4075 29983TIP3 H146523 9.500 2.459 3.224 1.0797 0.6151 1.8704 29983TIP3 H246524 9.499 2.377 3.352 -0.5570 -1.1780 0.7660 29984TIP3 OH246525 8.293 6.146 3.405 -0.1495 -0.4439 0.3793 29984TIP3 H146526 8.204 6.163 3.435 -1.0828 -1.0886 -1.7865 29984TIP3 H246527 8.318 6.224 3.355 -0.3334 -1.0695 -0.7317 29985TIP3 OH246528 6.113 5.917 2.011 -0.8187 -0.5630 -0.1247 29985TIP3 H146529 6.099 5.970 1.932 1.2098 0.1447 -0.0713 29985TIP3 H246530 6.115 5.827 1.979 -1.2616 -0.3843 -0.6761 29986TIP3 OH246531 9.686 9.331 12.409 -0.0414 0.6396 -0.2635 29986TIP3 H146532 9.723 9.416 12.385 1.8773 0.5675 2.0359 29986TIP3 H246533 9.631 9.350 12.484 -0.4782 -0.0260 -0.4136 29987TIP3 OH246534 2.456 6.444 2.388 -0.0126 0.0253 0.1257 29987TIP3 H146535 2.410 6.401 2.316 2.1830 -1.4765 -0.4940 29987TIP3 H246536 2.411 6.528 2.399 -2.5338 -1.1036 -0.6887 29988TIP3 OH246537 9.026 1.874 2.836 -0.3147 0.0240 -0.2048 29988TIP3 H146538 8.983 1.930 2.771 -0.7251 -0.6456 -0.5188 29988TIP3 H246539 9.023 1.786 2.797 1.7456 0.0135 -0.4541 29989TIP3 OH246540 7.581 9.763 0.652 0.1709 0.3418 0.0046 29989TIP3 H146541 7.559 9.670 0.654 -0.5959 0.5200 0.0963 29989TIP3 H246542 7.675 9.765 0.630 -0.4494 -0.3580 -3.1357 29990TIP3 OH246543 10.375 6.703 3.197 0.1462 -0.3818 -0.1586 29990TIP3 H146544 10.417 6.618 3.197 -0.4600 -0.7071 -1.5796 29990TIP3 H246545 10.424 6.754 3.262 1.5777 -1.2823 -0.4863 29991TIP3 OH246546 3.011 0.455 1.615 -0.5038 0.0685 0.3273 29991TIP3 H146547 3.084 0.516 1.602 1.1088 -1.6358 0.9226 29991TIP3 H246548 2.972 0.482 1.698 1.1859 -0.6149 1.3853 29992TIP3 OH246549 9.510 0.991 9.470 -0.3764 0.5795 -0.3890 29992TIP3 H146550 9.520 1.086 9.467 1.0086 0.5132 1.0868 29992TIP3 H246551 9.552 0.961 9.389 0.2532 1.1577 -0.2883 29993TIP3 OH246552 2.917 1.807 0.540 -0.1096 -0.6012 0.2181 29993TIP3 H146553 3.004 1.834 0.513 0.3024 -0.3218 1.7188 29993TIP3 H246554 2.870 1.888 0.556 -0.1563 -0.7501 0.8601 29994TIP3 OH246555 1.225 7.554 12.497 0.5162 0.1580 -0.4287 29994TIP3 H146556 1.174 7.499 12.438 0.4416 -0.1692 -0.0577 29994TIP3 H246557 1.185 7.641 12.488 -1.0651 -0.3773 0.9493 29995TIP3 OH246558 9.214 5.440 2.362 0.7079 0.9133 0.2861 29995TIP3 H146559 9.177 5.413 2.446 1.2862 -2.1118 -0.3012 29995TIP3 H246560 9.163 5.390 2.297 1.1397 2.1747 -1.0724 29996TIP3 OH246561 7.610 1.845 1.796 1.0528 0.1226 -0.5047 29996TIP3 H146562 7.614 1.838 1.701 -0.7392 0.4211 -0.6357 29996TIP3 H246563 7.521 1.876 1.814 1.0000 -0.9663 1.3273 29997TIP3 OH246564 10.718 5.307 11.441 -0.3588 -0.7511 -0.0354 29997TIP3 H146565 10.673 5.389 11.458 -1.6676 -1.1543 -1.3222 29997TIP3 H246566 10.810 5.324 11.463 -0.8352 0.6265 0.9757 29998TIP3 OH246567 7.289 6.565 2.643 0.2147 0.4625 0.5832 29998TIP3 H146568 7.247 6.581 2.728 -2.5927 -3.0340 0.0717 29998TIP3 H246569 7.375 6.529 2.665 -0.1559 0.3427 1.9395 29999TIP3 OH246570 2.164 6.730 0.107 0.0307 -0.0883 0.3916 29999TIP3 H146571 2.167 6.638 0.081 1.0603 -0.2168 0.9144 29999TIP3 H246572 2.072 6.755 0.095 -0.1263 -0.9846 -0.4086 30000TIP3 OH246573 10.938 2.970 2.617 0.0009 0.4011 0.5433 30000TIP3 H146574 10.980 2.950 2.701 1.5582 -0.3531 -0.3701 30000TIP3 H246575 11.008 2.958 2.552 -1.2306 0.7333 -0.8889 30001TIP3 OH246576 4.708 7.080 11.869 -0.1365 0.1137 0.0635 30001TIP3 H146577 4.747 7.096 11.955 2.1449 0.5845 -0.9788 30001TIP3 H246578 4.704 6.985 11.861 1.5743 0.0251 -0.0704 30002TIP3 OH246579 7.190 9.243 10.449 0.1311 -0.8103 -0.3996 30002TIP3 H146580 7.123 9.265 10.385 0.3904 0.7371 -0.1926 30002TIP3 H246581 7.191 9.147 10.453 -3.5440 -0.9417 1.1179 30003TIP3 OH246582 1.976 2.771 1.725 -0.0989 -0.0015 -0.9790 30003TIP3 H146583 2.024 2.704 1.676 -0.7198 -0.3137 -1.1779 30003TIP3 H246584 1.900 2.724 1.761 1.9975 -0.6963 3.2251 30004TIP3 OH246585 0.953 9.112 10.025 -0.3955 -0.1202 0.2695 30004TIP3 H146586 0.927 9.032 9.980 2.0066 0.1951 -1.9480 30004TIP3 H246587 0.908 9.182 9.978 -0.0082 0.0172 0.0918 30005TIP3 OH246588 1.788 4.031 2.811 0.3186 -0.9410 0.0555 30005TIP3 H146589 1.812 4.123 2.798 -0.3787 -0.8293 -0.5073 30005TIP3 H246590 1.815 3.989 2.730 1.1336 -1.3482 0.5259 30006TIP3 OH246591 3.300 10.848 3.416 -0.2383 0.2275 -0.0130 30006TIP3 H146592 3.252 10.804 3.346 -0.7423 0.3025 0.2858 30006TIP3 H246593 3.348 10.779 3.460 0.5165 0.2473 -0.7664 30007TIP3 OH246594 0.943 10.032 0.692 0.4550 -0.5770 0.2360 30007TIP3 H146595 1.001 10.108 0.684 -0.7640 0.2926 -0.6111 30007TIP3 H246596 0.857 10.069 0.708 -0.1658 -1.8023 -0.1597 30008TIP3 OH246597 3.887 4.777 2.995 0.1386 0.2122 0.4805 30008TIP3 H146598 3.906 4.777 2.902 1.5222 -0.0822 0.7420 30008TIP3 H246599 3.801 4.820 3.002 -1.1677 -1.9129 -1.1379 30009TIP3 OH246600 3.245 5.828 12.202 -0.2961 -0.0455 0.1463 30009TIP3 H146601 3.305 5.902 12.198 0.1049 -0.1609 2.6479 30009TIP3 H246602 3.245 5.792 12.113 1.0067 1.7595 -0.6336 30010TIP3 OH246603 2.106 4.540 4.463 -0.2833 -0.2503 0.4439 30010TIP3 H146604 2.011 4.543 4.457 -0.4925 -0.7570 2.7720 30010TIP3 H246605 2.125 4.561 4.554 1.8414 -0.3571 0.0718 30011TIP3 OH246606 0.558 4.977 12.633 0.0900 0.5778 -0.1148 30011TIP3 H146607 0.582 5.015 12.548 -0.7272 -2.3238 -1.7755 30011TIP3 H246608 0.631 4.919 12.655 -0.2947 0.3255 0.5311 30012TIP3 OH246609 2.951 7.698 2.021 -0.1414 -0.4490 -0.2531 30012TIP3 H146610 2.925 7.789 2.001 -0.0701 -0.4422 -0.3164 30012TIP3 H246611 3.018 7.678 1.955 -0.6016 -0.7591 -0.6290 30013TIP3 OH246612 1.193 7.120 1.897 -0.0013 0.2317 0.8873 30013TIP3 H146613 1.228 7.195 1.849 0.5584 -0.1638 0.6603 30013TIP3 H246614 1.253 7.109 1.971 1.3446 -1.4081 -0.3532 30014TIP3 OH246615 7.969 9.042 4.873 -0.1839 -0.2496 0.0380 30014TIP3 H146616 8.038 9.100 4.906 -0.9819 0.2383 0.8692 30014TIP3 H246617 7.912 9.026 4.948 -0.3758 -1.5465 -0.3608 30015TIP3 OH246618 2.063 2.882 2.238 0.4047 0.5046 0.9501 30015TIP3 H146619 2.006 2.804 2.243 -0.6572 1.1118 -0.8063 30015TIP3 H246620 2.121 2.864 2.164 0.9218 0.9213 1.2505 30016TIP3 OH246621 2.742 8.694 12.937 -0.3225 -0.2624 -0.8318 30016TIP3 H146622 2.666 8.721 12.886 -0.2898 0.5126 -0.4783 30016TIP3 H246623 2.710 8.687 13.027 0.6008 2.8728 -0.1298 30017TIP3 OH246624 5.083 1.377 13.475 0.5904 0.5411 0.0283 30017TIP3 H146625 5.048 1.361 13.563 -1.2835 -0.9075 -0.8902 30017TIP3 H246626 5.011 1.420 13.428 1.8807 2.1278 -0.5626 30018TIP3 OH246627 6.387 1.522 11.857 -0.1521 -0.9339 0.2142 30018TIP3 H146628 6.303 1.534 11.813 0.2882 1.4489 -0.1164 30018TIP3 H246629 6.369 1.541 11.949 -0.2857 -2.1388 0.4590 30019TIP3 OH246630 2.006 5.865 3.576 -0.0901 0.3242 0.5731 30019TIP3 H146631 1.953 5.827 3.505 -1.4441 2.7345 0.1783 30019TIP3 H246632 1.994 5.960 3.567 3.8422 1.0331 0.8867 30020TIP3 OH246633 2.351 9.651 13.224 0.2166 0.2738 0.2313 30020TIP3 H146634 2.427 9.707 13.210 0.1965 0.5932 1.2789 30020TIP3 H246635 2.277 9.712 13.232 0.1306 0.0909 0.9681 30021TIP3 OH246636 4.173 2.580 1.517 0.6872 -0.2327 -0.0505 30021TIP3 H146637 4.163 2.598 1.424 -0.0386 -2.2762 -0.4118 30021TIP3 H246638 4.093 2.534 1.542 1.2658 -0.5340 1.3803 30022TIP3 OH246639 2.213 10.299 1.850 -0.0869 -0.1951 0.2988 30022TIP3 H146640 2.141 10.241 1.824 -0.2869 0.9028 -1.8055 30022TIP3 H246641 2.183 10.387 1.827 0.8569 0.6014 1.9207 30023TIP3 OH246642 8.693 6.570 0.029 0.0072 0.5069 0.0994 30023TIP3 H146643 8.684 6.539 -0.060 1.1756 1.1328 -0.2687 30023TIP3 H246644 8.717 6.493 0.080 -0.5326 0.1755 -0.1434 30024TIP3 OH246645 4.777 9.121 0.506 0.0498 -0.1782 -0.4130 30024TIP3 H146646 4.793 9.108 0.412 -1.3103 1.8671 -1.0047 30024TIP3 H246647 4.845 9.069 0.549 2.1180 0.5350 -2.5616 30025TIP3 OH246648 11.261 7.199 12.509 -0.0004 0.0326 -0.2198 30025TIP3 H146649 11.315 7.121 12.520 0.5340 0.5139 0.7480 30025TIP3 H246650 11.200 7.197 12.583 0.7916 1.1148 0.4964 30026TIP3 OH246651 3.918 8.338 10.764 -0.7908 0.0242 -0.3472 30026TIP3 H146652 3.823 8.338 10.753 -0.6860 0.7999 -1.4182 30026TIP3 H246653 3.951 8.392 10.692 0.4997 -0.6417 -0.2927 30027TIP3 OH246654 3.038 5.765 4.777 0.1321 0.4577 -0.1346 30027TIP3 H146655 3.032 5.765 4.872 -0.2590 -0.7813 -0.1405 30027TIP3 H246656 2.984 5.691 4.750 0.8967 0.2923 -1.2748 30028TIP3 OH246657 5.686 0.224 13.412 0.0211 0.3005 -0.1400 30028TIP3 H146658 5.666 0.211 13.505 1.2108 -1.1017 -0.0376 30028TIP3 H246659 5.604 0.254 13.373 -0.9639 -0.7481 1.0562 30029TIP3 OH246660 10.588 5.795 2.231 -0.3987 0.0322 0.2609 30029TIP3 H146661 10.629 5.781 2.146 -0.3234 0.1065 0.2843 30029TIP3 H246662 10.661 5.819 2.289 -0.2740 -1.1415 0.6138 30030TIP3 OH246663 5.239 1.610 2.869 0.5714 -0.1432 0.0364 30030TIP3 H146664 5.223 1.705 2.863 1.5988 0.1512 1.4559 30030TIP3 H246665 5.215 1.577 2.782 0.5933 1.4828 -0.6413 30031TIP3 OH246666 2.101 10.865 2.623 0.4559 0.0013 0.3030 30031TIP3 H146667 2.170 10.913 2.670 -1.0805 1.1900 1.4553 30031TIP3 H246668 2.068 10.802 2.687 0.5197 -0.6185 -0.2691 30032TIP3 OH246669 1.885 9.668 0.307 0.2468 0.3175 0.3858 30032TIP3 H146670 1.955 9.603 0.318 -0.5721 -1.2588 -2.6769 30032TIP3 H246671 1.931 9.747 0.276 0.7792 -0.4990 -0.9807 30033TIP3 OH246672 1.246 7.175 12.130 0.7946 -0.2636 0.0255 30033TIP3 H146673 1.222 7.086 12.154 -0.1728 0.7140 3.2727 30033TIP3 H246674 1.175 7.205 12.073 0.6903 -1.2611 -0.3856 30034TIP3 OH246675 9.217 10.687 2.834 0.2863 -0.4048 0.3380 30034TIP3 H146676 9.304 10.727 2.838 0.6247 -1.0341 -0.4932 30034TIP3 H246677 9.213 10.629 2.910 1.1665 -1.4871 -0.4183 30035TIP3 OH246678 8.709 2.686 1.093 0.6891 0.3447 0.4860 30035TIP3 H146679 8.680 2.598 1.070 0.7312 0.0355 1.5333 30035TIP3 H246680 8.676 2.699 1.182 1.8925 0.8334 0.8807 30036TIP3 OH246681 10.624 1.572 0.688 -0.2241 0.5788 0.2041 30036TIP3 H146682 10.668 1.489 0.673 0.5087 0.7131 1.4632 30036TIP3 H246683 10.623 1.582 0.783 -2.3758 0.9138 0.2075 30037TIP3 OH246684 9.377 11.380 9.558 -0.3485 0.8363 -0.2879 30037TIP3 H146685 9.303 11.426 9.518 -0.7061 -0.2838 -0.9424 30037TIP3 H246686 9.376 11.408 9.649 -2.4144 -0.1919 0.0608 30038TIP3 OH246687 1.076 5.140 3.453 0.1572 -0.2164 0.5295 30038TIP3 H146688 1.093 5.130 3.360 1.1580 0.4172 0.6306 30038TIP3 H246689 0.987 5.107 3.465 0.1426 -0.6143 -0.5870 30039TIP3 OH246690 11.465 5.889 11.766 -0.3662 -0.3603 -0.0291 30039TIP3 H146691 11.446 5.977 11.733 -0.2028 -0.2426 0.1940 30039TIP3 H246692 11.543 5.900 11.820 -1.3769 -0.3316 1.4524 30040TIP3 OH246693 2.995 10.591 2.954 -0.0956 0.2995 0.2215 30040TIP3 H146694 2.907 10.623 2.935 0.3340 0.3518 -1.9793 30040TIP3 H246695 3.053 10.656 2.916 0.8504 -0.7641 -0.2215 30041TIP3 OH246696 0.310 5.919 11.395 -0.3828 -0.1348 -0.9339 30041TIP3 H146697 0.344 5.875 11.317 -1.6305 0.6117 -1.9176 30041TIP3 H246698 0.288 6.007 11.366 0.6197 0.6893 0.6573 30042TIP3 OH246699 0.218 8.495 0.451 0.0970 0.2074 -0.4634 30042TIP3 H146700 0.216 8.503 0.355 2.0322 -0.7356 -0.6206 30042TIP3 H246701 0.152 8.558 0.481 0.4248 1.5505 -2.3601 30043TIP3 OH246702 0.429 6.354 12.127 0.3022 -0.4787 0.4420 30043TIP3 H146703 0.437 6.265 12.162 0.6573 -0.3400 0.7207 30043TIP3 H246704 0.446 6.411 12.202 -0.3238 -0.1745 0.3540 30044TIP3 OH246705 6.406 7.174 13.558 0.2411 0.5213 0.1559 30044TIP3 H146706 6.457 7.252 13.580 1.7854 -0.8937 1.8543 30044TIP3 H246707 6.429 7.155 13.467 -1.4606 2.9260 -0.9004 30045TIP3 OH246708 9.162 10.722 3.951 -0.2002 0.2497 0.4028 30045TIP3 H146709 9.090 10.763 3.902 -0.1083 -0.6671 -0.5175 30045TIP3 H246710 9.201 10.660 3.890 0.1488 -0.6677 1.5245 30046TIP3 OH246711 9.524 9.480 12.068 0.2955 -0.0608 -0.1568 30046TIP3 H146712 9.614 9.479 12.101 0.1788 1.6120 0.2959 30046TIP3 H246713 9.529 9.434 11.984 1.3305 -1.0423 0.4099 30047TIP3 OH246714 4.222 8.357 2.373 0.0198 -0.2621 -0.4167 30047TIP3 H146715 4.278 8.344 2.297 -0.4669 -1.7897 -0.5549 30047TIP3 H246716 4.134 8.370 2.336 -0.0067 0.3797 -0.1463 30048TIP3 OH246717 6.148 6.214 9.589 -0.1305 -0.4769 -0.1000 30048TIP3 H146718 6.194 6.297 9.598 0.2912 -0.8313 1.4559 30048TIP3 H246719 6.058 6.237 9.570 0.2536 0.2900 -1.0354 30049TIP3 OH246720 1.475 1.391 9.631 -0.6690 -0.2081 0.9188 30049TIP3 H146721 1.439 1.444 9.702 -0.5599 0.3859 0.5450 30049TIP3 H246722 1.529 1.452 9.580 -1.6471 -0.3279 -0.3180 30050TIP3 OH246723 9.892 3.895 13.220 0.5946 -0.3883 0.1342 30050TIP3 H146724 9.871 3.955 13.147 1.3372 1.6736 1.5226 30050TIP3 H246725 9.964 3.841 13.187 1.4087 1.0032 -0.4660 30051TIP3 OH246726 3.712 4.068 3.905 -0.0627 -0.4107 -0.0990 30051TIP3 H146727 3.688 3.986 3.863 1.7051 -0.3641 -1.2831 30051TIP3 H246728 3.665 4.135 3.855 -0.1251 -0.5628 -0.2438 30052TIP3 OH246729 2.429 3.342 0.666 -0.1994 0.5711 0.2302 30052TIP3 H146730 2.439 3.395 0.744 -0.2530 0.9557 -0.0211 30052TIP3 H246731 2.437 3.252 0.697 0.5822 0.7417 0.5570 30053TIP3 OH246732 7.622 1.161 2.878 -0.3664 0.0888 0.6904 30053TIP3 H146733 7.553 1.198 2.933 -0.3299 -0.4340 1.0946 30053TIP3 H246734 7.632 1.224 2.806 -1.0876 0.2886 0.7602 30054TIP3 OH246735 2.445 2.673 13.352 0.1980 0.1132 -0.1545 30054TIP3 H146736 2.367 2.722 13.324 -0.2121 0.3245 1.2718 30054TIP3 H246737 2.411 2.604 13.408 1.0070 -0.0640 0.1317 30055TIP3 OH246738 2.472 5.581 12.149 -0.2583 -0.1457 0.2699 30055TIP3 H146739 2.400 5.641 12.166 0.6642 1.1156 -0.1230 30055TIP3 H246740 2.451 5.541 12.065 -0.1779 0.7557 -0.1976 30056TIP3 OH246741 1.971 7.591 11.033 0.0579 -0.4610 0.5881 30056TIP3 H146742 1.919 7.671 11.044 -1.4390 -0.9234 -2.2098 30056TIP3 H246743 1.907 7.520 11.036 0.7067 -1.1836 -1.2819 30057TIP3 OH246744 5.173 9.453 4.452 -0.4314 -0.0045 0.0985 30057TIP3 H146745 5.138 9.484 4.536 -1.5548 -0.6864 -0.1003 30057TIP3 H246746 5.096 9.426 4.403 0.3377 -1.0042 -0.5868 30058TIP3 OH246747 10.981 0.210 9.575 0.3648 0.3996 -0.3388 30058TIP3 H146748 11.016 0.289 9.615 1.9824 0.2252 -1.3499 30058TIP3 H246749 10.979 0.228 9.481 2.1511 -1.2012 -0.7604 30059TIP3 OH246750 7.304 4.830 4.414 0.1926 -0.5007 -0.0692 30059TIP3 H146751 7.361 4.795 4.482 -0.1879 -1.2598 -0.1288 30059TIP3 H246752 7.215 4.805 4.441 0.0001 -0.4495 -0.6273 30060TIP3 OH246753 0.804 7.491 4.589 0.1837 -0.2444 -0.0608 30060TIP3 H146754 0.728 7.438 4.564 0.1970 -0.1541 -0.2952 30060TIP3 H246755 0.793 7.505 4.683 -0.7059 0.7388 -0.2946 30061TIP3 OH246756 1.547 1.335 10.786 0.0804 0.6670 -0.3092 30061TIP3 H146757 1.590 1.375 10.862 -1.8845 1.6280 0.3515 30061TIP3 H246758 1.508 1.409 10.739 1.1090 0.0733 -2.2277 30062TIP3 OH246759 3.004 7.043 1.444 -0.0086 -0.9180 -0.0066 30062TIP3 H146760 3.038 6.987 1.515 -0.3498 0.1409 1.0240 30062TIP3 H246761 2.930 6.994 1.409 -0.0400 -1.3176 0.5902 30063TIP3 OH246762 7.609 5.012 4.475 0.5608 -0.3786 -0.1421 30063TIP3 H146763 7.554 5.001 4.397 0.0589 -1.6397 0.3465 30063TIP3 H246764 7.648 4.925 4.489 1.3318 0.0586 0.5028 30064TIP3 OH246765 7.574 8.987 1.915 0.2482 -0.1391 0.2669 30064TIP3 H146766 7.483 8.966 1.894 0.3339 0.9553 -1.4405 30064TIP3 H246767 7.585 8.958 2.005 -1.8262 -0.1525 0.5721 30065TIP3 OH246768 10.194 0.636 0.637 -0.3819 -0.3942 -0.0504 30065TIP3 H146769 10.252 0.576 0.684 0.2493 -0.7127 -1.2031 30065TIP3 H246770 10.116 0.641 0.692 0.7661 0.1522 1.6053 30066TIP3 OH246771 5.344 7.491 1.773 -0.5033 -0.2964 -0.7326 30066TIP3 H146772 5.413 7.427 1.793 -1.3830 -1.2556 -0.7078 30066TIP3 H246773 5.265 7.453 1.811 -0.9134 1.1837 -0.0456 30067TIP3 OH246774 7.334 7.571 1.971 0.2769 -0.0002 -0.0914 30067TIP3 H146775 7.340 7.636 2.040 1.3754 -0.3231 0.1420 30067TIP3 H246776 7.241 7.568 1.948 0.0607 0.8650 0.6336 30068TIP3 OH246777 5.523 7.501 2.042 -0.0194 0.4749 -0.0134 30068TIP3 H146778 5.471 7.565 1.993 -2.0112 0.3571 1.8237 30068TIP3 H246779 5.537 7.429 1.980 -0.4414 1.3058 -1.1126 30069TIP3 OH246780 5.508 8.666 0.259 0.4311 0.0367 -0.2616 30069TIP3 H146781 5.474 8.605 0.324 -1.3845 -0.6275 -1.7415 30069TIP3 H246782 5.451 8.743 0.266 -0.0095 -0.1805 -1.2565 30070TIP3 OH246783 1.036 7.685 13.483 -0.3479 0.5162 -0.2639 30070TIP3 H146784 0.947 7.666 13.513 -0.2425 2.4064 1.4050 30070TIP3 H246785 1.047 7.779 13.496 1.6629 0.4680 -1.1530 30071TIP3 OH246786 2.316 3.856 1.691 0.3232 -0.2800 0.3977 30071TIP3 H146787 2.367 3.877 1.612 0.3432 0.9605 0.7096 30071TIP3 H246788 2.379 3.865 1.762 -0.0922 0.3489 0.7003 30072TIP3 OH246789 3.449 3.572 13.204 -0.1482 -0.0507 0.5461 30072TIP3 H146790 3.534 3.554 13.244 0.3683 -0.3580 -0.6621 30072TIP3 H246791 3.394 3.498 13.230 -0.4138 0.7121 2.2908 30073TIP3 OH246792 1.764 7.239 4.326 0.1054 0.0250 0.0412 30073TIP3 H146793 1.831 7.308 4.320 -0.3575 0.8024 2.4693 30073TIP3 H246794 1.810 7.159 4.301 1.5661 0.7487 0.2554 30074TIP3 OH246795 7.109 8.599 13.398 0.1057 -0.0852 -0.5086 30074TIP3 H146796 7.073 8.584 13.311 -1.7734 -0.0902 0.2247 30074TIP3 H246797 7.116 8.694 13.405 0.8606 -0.1064 -0.8762 30075TIP3 OH246798 3.851 2.019 2.524 0.1836 -0.1065 0.0149 30075TIP3 H146799 3.784 1.985 2.583 -1.5455 1.7678 -0.7668 30075TIP3 H246800 3.857 2.112 2.546 1.1426 0.1537 -1.2483 30076TIP3 OH246801 10.167 6.689 0.667 -0.6747 0.0378 -0.3505 30076TIP3 H146802 10.199 6.605 0.635 -0.7839 0.2472 -1.0275 30076TIP3 H246803 10.246 6.739 0.686 -0.5593 0.6509 -2.2774 30077TIP3 OH246804 8.157 1.531 9.203 -0.1175 0.9099 -0.0357 30077TIP3 H146805 8.215 1.549 9.277 -0.3617 1.9418 -0.0775 30077TIP3 H246806 8.140 1.617 9.164 -0.5476 0.4623 -0.8745 30078TIP3 OH246807 3.850 3.100 12.487 -0.0196 0.3319 -0.2084 30078TIP3 H146808 3.766 3.093 12.441 0.1426 0.7553 -0.5724 30078TIP3 H246809 3.915 3.073 12.423 0.0249 -1.3284 0.4942 30079TIP3 OH246810 5.731 7.463 2.627 -0.8273 -0.0647 -0.7792 30079TIP3 H146811 5.815 7.503 2.604 -0.8592 0.2881 -0.2908 30079TIP3 H246812 5.754 7.386 2.678 -0.7051 -1.5513 -2.9362 30080TIP3 OH246813 3.155 10.781 3.185 0.6227 -0.4651 -0.2049 30080TIP3 H146814 3.065 10.750 3.181 1.0010 -1.5168 -1.3061 30080TIP3 H246815 3.171 10.820 3.099 0.5101 1.9212 0.7733 30081TIP3 OH246816 1.256 1.615 9.496 0.6811 0.4779 -0.1676 30081TIP3 H146817 1.310 1.599 9.574 0.8024 0.6183 -0.2217 30081TIP3 H246818 1.168 1.628 9.531 0.6235 -0.0701 -0.1070 30082TIP3 OH246819 1.316 1.740 12.770 -0.4076 -0.0487 0.8238 30082TIP3 H146820 1.367 1.659 12.761 -1.3284 -0.5717 0.1926 30082TIP3 H246821 1.282 1.736 12.860 -0.1738 -0.1899 0.9091 30083TIP3 OH246822 5.217 6.193 9.662 -0.1101 -0.0705 -0.0543 30083TIP3 H146823 5.209 6.269 9.605 -0.6370 0.3940 0.6268 30083TIP3 H246824 5.213 6.118 9.603 -2.4057 0.3323 -0.5069 30084TIP3 OH246825 8.702 6.499 4.940 0.2766 0.6272 0.4918 30084TIP3 H146826 8.618 6.514 4.982 -0.1739 0.1045 -0.2069 30084TIP3 H246827 8.689 6.421 4.886 2.0186 -1.2548 2.5810 30085TIP3 OH246828 8.297 6.616 11.385 0.4592 0.7582 -0.2312 30085TIP3 H146829 8.239 6.593 11.312 0.3175 1.2761 -0.2897 30085TIP3 H246830 8.291 6.542 11.445 2.0315 -0.5346 -1.6035 30086TIP3 OH246831 4.958 0.051 11.421 -0.2826 0.1767 0.2524 30086TIP3 H146832 5.037 -0.002 11.412 -0.1817 -0.0359 2.0041 30086TIP3 H246833 4.949 0.065 11.515 -0.4206 3.1018 -0.0789 30087TIP3 OH246834 9.611 9.580 12.950 0.1462 -0.1747 -0.4043 30087TIP3 H146835 9.593 9.576 13.044 -2.3328 -1.3216 -0.8573 30087TIP3 H246836 9.695 9.627 12.944 0.5903 -0.4327 2.3695 30088TIP3 OH246837 8.820 11.008 9.829 -0.4181 -0.1093 0.0689 30088TIP3 H146838 8.789 11.050 9.748 -0.6720 -1.8287 -0.7787 30088TIP3 H246839 8.843 10.919 9.802 -3.2517 -1.7276 2.4129 30089TIP3 OH246840 4.697 10.112 5.034 0.4374 0.3162 0.0240 30089TIP3 H146841 4.663 10.054 5.102 0.2965 -0.7153 -0.8948 30089TIP3 H246842 4.791 10.095 5.032 0.4011 0.1319 -0.2221 30090TIP3 OH246843 0.497 5.414 13.388 0.4468 0.2374 0.0229 30090TIP3 H146844 0.416 5.459 13.413 0.2881 -1.0620 2.0290 30090TIP3 H246845 0.468 5.343 13.331 0.3627 0.6478 -0.4612 30091TIP3 OH246846 8.016 10.248 12.668 0.4789 -0.6563 -0.0963 30091TIP3 H146847 7.941 10.224 12.614 -0.7251 2.6859 -0.1070 30091TIP3 H246848 7.990 10.226 12.757 -0.7726 0.8454 -0.0471 30092TIP3 OH246849 10.686 9.487 2.018 -0.0124 0.0991 0.2321 30092TIP3 H146850 10.605 9.513 2.063 -0.2010 1.7893 -0.9730 30092TIP3 H246851 10.715 9.567 1.974 0.8879 -1.1202 -1.5020 30093TIP3 OH246852 0.071 5.542 11.387 0.5346 0.2894 -0.0948 30093TIP3 H146853 0.120 5.471 11.428 -0.3540 0.4818 1.3977 30093TIP3 H246854 0.055 5.604 11.459 -1.2612 0.5604 -0.6786 30094TIP3 OH246855 7.073 1.969 13.418 0.5920 0.1835 -0.2034 30094TIP3 H146856 6.988 2.012 13.419 1.2097 1.4807 -0.6190 30094TIP3 H246857 7.087 1.940 13.508 -0.6667 -0.8704 -0.3163 30095TIP3 OH246858 0.931 8.097 0.041 0.1841 -0.0827 0.1009 30095TIP3 H146859 0.864 8.047 -0.005 -1.7660 0.4627 2.1589 30095TIP3 H246860 0.987 8.031 0.081 -1.1578 -0.6667 1.1053 30096TIP3 OH246861 1.561 2.996 0.250 -0.3652 0.0227 -0.3352 30096TIP3 H146862 1.595 2.907 0.235 -2.4304 -0.5696 -1.9893 30096TIP3 H246863 1.502 2.987 0.325 -0.5897 -0.0110 -0.5153 30097TIP3 OH246864 3.758 6.018 3.665 -0.6433 -0.3852 0.1748 30097TIP3 H146865 3.732 5.930 3.637 -2.0384 0.4606 -1.3363 30097TIP3 H246866 3.846 6.029 3.629 -0.9310 -0.7373 -0.6699 30098TIP3 OH246867 5.681 5.937 9.610 0.4441 -0.5600 -0.1940 30098TIP3 H146868 5.588 5.933 9.633 0.3518 -0.0466 -0.4399 30098TIP3 H246869 5.715 6.008 9.664 0.9180 -1.4036 0.6218 30099TIP3 OH246870 6.800 5.068 0.996 0.2831 -0.5089 -0.0245 30099TIP3 H146871 6.811 5.160 0.972 -0.8586 -0.5756 -0.8571 30099TIP3 H246872 6.842 5.061 1.082 3.1092 0.0893 -1.2450 30100TIP3 OH246873 3.238 2.471 1.286 -0.9139 0.1498 -0.0908 30100TIP3 H146874 3.303 2.401 1.288 0.2403 1.1909 1.2808 30100TIP3 H246875 3.211 2.476 1.194 0.6523 -0.5916 -0.6295 30101TIP3 OH246876 1.029 10.484 4.247 0.3542 0.1245 0.3282 30101TIP3 H146877 1.026 10.496 4.342 0.0645 0.3021 0.2982 30101TIP3 H246878 0.937 10.482 4.220 0.4415 1.6111 -0.1380 30102TIP3 OH246879 5.028 7.276 0.312 0.0170 -0.4178 -0.0203 30102TIP3 H146880 4.948 7.230 0.288 -1.0291 0.1910 2.0667 30102TIP3 H246881 4.999 7.352 0.361 1.8343 0.8559 -0.7644 30103TIP3 OH246882 4.502 5.522 1.418 -0.4249 0.0848 -0.1877 30103TIP3 H146883 4.536 5.609 1.397 -1.1499 0.1393 -1.1790 30103TIP3 H246884 4.517 5.470 1.339 -0.5902 -0.5128 0.1656 30104TIP3 OH246885 3.327 8.714 9.431 -0.2068 0.0532 -0.0956 30104TIP3 H146886 3.389 8.733 9.361 1.2728 -0.1753 1.0958 30104TIP3 H246887 3.356 8.631 9.468 0.1214 0.9524 1.8551 30105TIP3 OH246888 9.945 10.495 3.008 0.1149 0.2559 -0.1859 30105TIP3 H146889 9.872 10.551 2.982 0.0523 0.9097 1.3035 30105TIP3 H246890 9.916 10.406 2.985 -0.8812 0.5696 -0.1796 30106TIP3 OH246891 3.277 3.817 0.049 -0.1807 -0.2925 0.1630 30106TIP3 H146892 3.216 3.751 0.015 1.5976 -1.9654 0.0172 30106TIP3 H246893 3.359 3.799 0.003 0.9938 0.4992 1.8690 30107TIP3 OH246894 3.188 10.920 11.797 -0.3802 0.2054 -0.3043 30107TIP3 H146895 3.093 10.929 11.794 -0.2982 3.1793 1.6668 30107TIP3 H246896 3.221 11.005 11.766 1.4693 0.4820 2.1362 30108TIP3 OH246897 4.223 0.903 1.439 0.4591 -0.3774 0.2736 30108TIP3 H146898 4.284 0.972 1.465 1.8574 -1.3222 -0.3400 30108TIP3 H246899 4.257 0.871 1.355 -1.9730 0.2918 -1.0425 30109TIP3 OH246900 3.179 9.852 12.301 -0.1765 0.1404 0.1434 30109TIP3 H146901 3.206 9.884 12.215 -3.7997 -0.9574 -1.6074 30109TIP3 H246902 3.215 9.763 12.306 -0.1915 0.1040 -0.3644 30110TIP3 OH246903 7.421 6.544 11.740 -0.3623 -0.8894 0.0139 30110TIP3 H146904 7.399 6.530 11.832 -0.8245 0.2663 0.0950 30110TIP3 H246905 7.419 6.639 11.729 0.6752 -0.9502 -0.9543 30111TIP3 OH246906 1.531 10.017 1.463 -0.3960 0.0512 -0.1290 30111TIP3 H146907 1.512 9.990 1.553 0.5004 2.8927 1.0201 30111TIP3 H246908 1.449 10.057 1.434 -0.9180 -1.4973 -0.9150 30112TIP3 OH246909 8.739 6.190 2.469 -0.1699 0.0167 0.3184 30112TIP3 H146910 8.691 6.261 2.512 1.5606 1.6470 -0.2977 30112TIP3 H246911 8.780 6.232 2.393 2.0114 -1.3196 0.6785 30113TIP3 OH246912 2.240 7.531 9.157 0.0168 0.1796 0.1205 30113TIP3 H146913 2.152 7.498 9.138 0.5301 -0.8830 -0.4669 30113TIP3 H246914 2.278 7.549 9.071 0.0477 1.5648 0.3989 30114TIP3 OH246915 4.624 7.546 3.913 0.0196 0.0704 0.0127 30114TIP3 H146916 4.586 7.466 3.876 0.6588 -0.0778 -0.3566 30114TIP3 H246917 4.624 7.532 4.007 0.0509 -0.3338 -0.0469 30115TIP3 OH246918 4.168 9.573 10.862 -0.4049 0.0117 0.3685 30115TIP3 H146919 4.077 9.559 10.836 -0.1391 -0.6848 -0.2351 30115TIP3 H246920 4.171 9.663 10.896 -1.0048 0.5686 -1.0149 30116TIP3 OH246921 3.247 9.947 0.446 -0.5596 -0.4484 0.9622 30116TIP3 H146922 3.257 10.002 0.523 0.5518 0.4257 0.2115 30116TIP3 H246923 3.229 9.860 0.482 0.2303 -0.1233 2.2087 30117TIP3 OH246924 8.915 8.241 0.958 -0.2469 -0.2627 0.6321 30117TIP3 H146925 8.820 8.251 0.956 -0.2636 -0.4595 0.3302 30117TIP3 H246926 8.948 8.331 0.958 -0.4186 -0.1535 -1.2772 30118TIP3 OH246927 10.003 8.682 4.425 -0.0965 -0.4105 0.3551 30118TIP3 H146928 9.945 8.705 4.497 1.4165 -0.6889 1.7092 30118TIP3 H246929 10.058 8.612 4.459 -0.6176 -1.9267 -1.7221 30119TIP3 OH246930 1.936 3.380 10.174 0.2832 -0.4618 -0.6171 30119TIP3 H146931 1.863 3.354 10.230 0.2985 -0.8284 -0.7690 30119TIP3 H246932 1.987 3.300 10.162 0.7574 -0.1922 -0.4398 30120TIP3 OH246933 3.960 6.997 0.881 -0.2919 0.1972 -0.0402 30120TIP3 H146934 3.929 6.965 0.966 0.6662 -2.9390 -0.7663 30120TIP3 H246935 4.050 6.966 0.875 0.3939 2.1973 -1.3807 30121TIP3 OH246936 5.111 10.219 11.782 -0.4828 -0.0092 -0.0160 30121TIP3 H146937 5.163 10.283 11.733 -0.7505 0.5351 0.4015 30121TIP3 H246938 5.107 10.255 11.871 0.8009 -1.4524 0.6618 30122TIP3 OH246939 10.250 0.680 4.389 0.6285 -0.3480 -0.1920 30122TIP3 H146940 10.337 0.646 4.369 1.2759 1.2266 -0.1884 30122TIP3 H246941 10.229 0.738 4.315 0.2816 0.5226 0.5709 30123TIP3 OH246942 2.477 10.886 0.666 -0.2441 -0.0404 0.1732 30123TIP3 H146943 2.528 10.869 0.587 0.3471 0.2136 0.4951 30123TIP3 H246944 2.524 10.841 0.736 -0.1536 0.6477 0.5673 30124TIP3 OH246945 3.175 5.607 11.254 0.2022 -0.2927 -0.0546 30124TIP3 H146946 3.242 5.622 11.321 1.3412 0.7091 -1.3526 30124TIP3 H246947 3.149 5.516 11.266 -0.1664 0.0587 2.1949 30125TIP3 OH246948 10.545 5.828 4.247 0.8118 -0.4749 -0.4703 30125TIP3 H146949 10.576 5.876 4.170 -1.0951 1.2735 -0.2183 30125TIP3 H246950 10.493 5.891 4.296 -0.2941 -2.3072 0.8425 30126TIP3 OH246951 6.448 11.079 4.621 -0.3581 -0.6350 0.2594 30126TIP3 H146952 6.447 10.993 4.663 -1.5023 0.0726 1.7512 30126TIP3 H246953 6.538 11.109 4.630 -0.3535 -0.9386 1.3338 30127TIP3 OH246954 1.726 4.936 11.869 0.3453 0.4022 -0.2455 30127TIP3 H146955 1.722 4.979 11.783 -0.1696 0.7465 -0.0481 30127TIP3 H246956 1.815 4.900 11.873 0.8456 1.5772 -0.3573 30128TIP3 OH246957 8.278 8.572 11.870 0.2917 -1.2196 0.6948 30128TIP3 H146958 8.372 8.594 11.873 0.1325 -0.2977 -0.4583 30128TIP3 H246959 8.276 8.477 11.864 1.2169 -1.1875 -0.6990 30129TIP3 OH246960 5.622 2.686 12.511 0.2026 0.0908 -0.0476 30129TIP3 H146961 5.664 2.733 12.438 -0.0449 -0.1243 -0.3302 30129TIP3 H246962 5.544 2.738 12.531 1.4964 1.5201 1.6762 30130TIP3 OH246963 9.257 9.333 1.696 -0.2940 -0.2228 0.2017 30130TIP3 H146964 9.200 9.259 1.714 -0.6960 0.4473 1.9318 30130TIP3 H246965 9.343 9.307 1.731 0.2356 -0.8199 -1.4550 30131TIP3 OH246966 7.640 3.742 10.893 -0.0295 -0.5354 0.0046 30131TIP3 H146967 7.654 3.733 10.987 0.5470 -1.5258 -0.1545 30131TIP3 H246968 7.623 3.835 10.879 0.6323 -0.2562 0.9892 30132TIP3 OH246969 3.312 6.489 9.263 0.6217 -0.2256 0.0597 30132TIP3 H146970 3.244 6.464 9.200 1.2037 -0.7139 -0.3950 30132TIP3 H246971 3.376 6.538 9.211 1.5752 -1.4323 0.0450 30133TIP3 OH246972 7.591 7.471 10.720 0.1888 0.3388 0.0950 30133TIP3 H146973 7.572 7.456 10.812 -0.0390 1.3364 0.2283 30133TIP3 H246974 7.529 7.415 10.673 -0.5465 0.7543 0.5486 30134TIP3 OH246975 5.169 7.034 4.564 0.1996 0.2427 0.0294 30134TIP3 H146976 5.082 7.051 4.600 0.2093 -0.4904 0.4282 30134TIP3 H246977 5.214 7.118 4.569 -0.0933 0.3581 0.9252 30135TIP3 OH246978 5.992 5.010 4.889 -0.2891 0.6232 -0.0724 30135TIP3 H146979 5.955 5.069 4.822 -0.1965 1.5663 0.6927 30135TIP3 H246980 6.083 4.999 4.863 -0.0411 1.6362 0.3293 30136TIP3 OH246981 0.399 8.664 12.555 -0.7708 -0.0671 0.5126 30136TIP3 H146982 0.310 8.693 12.537 -0.9798 0.1273 1.7602 30136TIP3 H246983 0.416 8.693 12.645 0.4939 -0.2385 0.3490 30137TIP3 OH246984 5.852 5.065 11.133 0.3266 -0.2843 -0.3171 30137TIP3 H146985 5.912 5.137 11.155 -0.4443 0.6450 -1.1255 30137TIP3 H246986 5.817 5.036 11.217 -0.7246 1.5447 -0.0646 30138TIP3 OH246987 5.103 10.258 0.729 -0.1165 0.3465 -0.5852 30138TIP3 H146988 5.125 10.279 0.820 -1.1359 1.6802 -0.6146 30138TIP3 H246989 5.061 10.172 0.735 0.1947 0.2308 0.1425 30139TIP3 OH246990 7.969 10.914 0.144 -0.5461 0.0676 0.0311 30139TIP3 H146991 7.949 10.846 0.208 -0.1570 1.1103 1.2987 30139TIP3 H246992 7.988 10.866 0.063 0.9519 -1.4140 1.1901 30140TIP3 OH246993 7.026 7.891 0.889 0.0396 -0.0222 -0.2614 30140TIP3 H146994 7.103 7.890 0.833 0.0449 -1.6777 -0.2730 30140TIP3 H246995 6.973 7.964 0.855 0.1605 -0.7870 -2.2722 30141TIP3 OH246996 3.465 5.233 3.164 0.5978 -0.2608 0.4528 30141TIP3 H146997 3.409 5.167 3.205 2.0323 -1.1191 1.1036 30141TIP3 H246998 3.410 5.311 3.157 -0.8511 -1.2527 0.4983 30142TIP3 OH246999 6.112 1.239 3.876 -0.0587 0.0461 0.2815 30142TIP3 H147000 6.071 1.236 3.962 -0.5937 -2.5403 -0.0020 30142TIP3 H247001 6.135 1.148 3.856 1.0671 0.7156 -1.8387 30143TIP3 OH247002 0.510 10.890 2.409 0.2782 -0.4531 -0.2090 30143TIP3 H147003 0.599 10.866 2.383 0.6730 1.3197 -0.6526 30143TIP3 H247004 0.518 10.979 2.445 -1.4314 0.1015 -1.0638 30144TIP3 OH247005 5.787 8.917 1.519 0.4795 -0.3028 -0.3282 30144TIP3 H147006 5.881 8.911 1.500 0.3847 -0.5435 -0.7186 30144TIP3 H247007 5.745 8.865 1.451 0.0497 -0.0510 -0.2590 30145TIP3 OH247008 4.803 6.235 5.329 0.0187 0.3357 0.7806 30145TIP3 H147009 4.731 6.195 5.281 -0.7202 1.1832 1.1521 30145TIP3 H247010 4.789 6.208 5.420 0.4364 0.1241 0.7830 30146TIP3 OH247011 9.991 4.805 13.452 -0.4998 0.1551 0.4422 30146TIP3 H147012 10.039 4.884 13.474 -0.1196 -0.2244 1.0170 30146TIP3 H247013 10.042 4.734 13.492 -2.1502 -0.1705 2.1095 30147TIP3 OH247014 6.104 4.177 4.266 -0.4554 -0.3215 -0.0198 30147TIP3 H147015 6.132 4.085 4.267 -0.7711 -0.4188 -0.1005 30147TIP3 H247016 6.168 4.221 4.210 1.0512 -0.0577 1.7644 30148TIP3 OH247017 7.280 9.773 3.109 1.0169 -0.0210 0.0781 30148TIP3 H147018 7.249 9.742 3.194 0.8501 0.7724 0.3238 30148TIP3 H247019 7.301 9.694 3.060 -1.1366 -0.6180 -0.0059 30149TIP3 OH247020 4.004 8.038 12.102 -0.1094 0.2387 0.3355 30149TIP3 H147021 4.051 7.959 12.128 -2.4949 -0.9778 1.2631 30149TIP3 H247022 4.006 8.037 12.006 -1.2706 -1.7566 0.2804 30150TIP3 OH247023 4.552 3.172 11.634 -0.1679 0.7492 -0.0743 30150TIP3 H147024 4.630 3.174 11.689 -0.0648 -0.1178 -0.1675 30150TIP3 H247025 4.495 3.107 11.676 -0.6731 1.0832 -0.2291 30151TIP3 OH247026 4.013 4.995 13.096 0.0052 -0.4048 0.4540 30151TIP3 H147027 4.106 5.009 13.081 0.5054 -2.2950 1.4986 30151TIP3 H247028 3.972 5.077 13.069 1.8334 0.0646 -1.1149 30152TIP3 OH247029 2.621 7.338 4.590 0.0565 0.2530 -0.1242 30152TIP3 H147030 2.624 7.341 4.494 -0.2477 -1.4680 -0.2128 30152TIP3 H247031 2.655 7.252 4.613 -2.6184 -0.5533 1.1521 30153TIP3 OH247032 5.338 6.691 4.864 0.3146 0.3564 0.6584 30153TIP3 H147033 5.352 6.757 4.931 1.3929 0.8493 -0.0358 30153TIP3 H247034 5.306 6.614 4.912 0.4995 0.8870 1.6497 30154TIP3 OH247035 3.258 7.649 4.730 0.0068 -0.4391 -0.3637 30154TIP3 H147036 3.334 7.707 4.729 -0.4362 0.1643 0.6533 30154TIP3 H247037 3.190 7.697 4.684 -0.4975 0.0437 0.8742 30155TIP3 OH247038 0.109 9.332 2.399 -0.0552 0.5794 0.1848 30155TIP3 H147039 0.089 9.418 2.363 -0.9876 -0.3586 -1.6678 30155TIP3 H247040 0.176 9.296 2.341 -2.6552 -1.5712 -1.7089 30156TIP3 OH247041 3.092 2.448 13.002 -0.1839 -0.1144 -0.4155 30156TIP3 H147042 3.044 2.434 13.083 0.5343 -1.5639 -0.1926 30156TIP3 H247043 3.184 2.437 13.027 -0.0178 -1.9929 -1.6242 30157TIP3 OH247044 3.620 9.127 13.370 0.0390 -0.0225 0.2535 30157TIP3 H147045 3.569 9.117 13.451 0.6818 1.3967 0.8740 30157TIP3 H247046 3.554 9.131 13.301 -0.5189 -1.4331 0.6672 30158TIP3 OH247047 6.919 9.058 12.539 0.1528 -0.2744 0.2960 30158TIP3 H147048 6.928 8.963 12.535 2.0227 -0.3809 3.7342 30158TIP3 H247049 6.859 9.074 12.612 -0.6667 1.2466 -0.6422 30159TIP3 OH247050 7.267 2.037 2.917 0.1235 0.2622 0.2615 30159TIP3 H147051 7.234 2.057 2.830 0.6877 -1.0121 -0.2681 30159TIP3 H247052 7.346 1.985 2.901 -0.2568 -0.7420 1.5401 30160TIP3 OH247053 2.974 1.857 11.480 0.0591 -0.1851 -1.0766 30160TIP3 H147054 3.005 1.846 11.570 0.1691 0.6210 -1.0061 30160TIP3 H247055 3.017 1.787 11.431 -0.6053 -1.1160 -0.3696 30161TIP3 OH247056 1.045 3.199 11.583 0.7376 0.0593 -0.0610 30161TIP3 H147057 1.115 3.139 11.609 0.4891 -0.1230 0.1982 30161TIP3 H247058 1.008 3.159 11.505 0.6853 -0.0375 0.0124 30162TIP3 OH247059 0.405 9.021 0.783 -0.1970 -0.2842 0.0089 30162TIP3 H147060 0.365 9.045 0.867 -2.5851 -1.6684 -0.6306 30162TIP3 H247061 0.431 9.104 0.744 -0.4011 0.4967 1.4697 30163TIP3 OH247062 3.709 11.185 0.114 -0.1106 -0.3258 0.2002 30163TIP3 H147063 3.737 11.267 0.073 0.1268 -0.6040 -0.1954 30163TIP3 H247064 3.695 11.208 0.205 -1.9847 0.6448 -0.2689 30164TIP3 OH247065 3.627 6.328 4.759 -0.2198 0.2129 -0.2188 30164TIP3 H147066 3.537 6.358 4.750 -0.5310 -0.6051 0.0214 30164TIP3 H247067 3.640 6.318 4.853 1.1534 3.2648 0.0062 30165TIP3 OH247068 5.361 7.951 1.803 0.5472 -0.5007 -0.0937 30165TIP3 H147069 5.411 8.030 1.819 -2.7314 1.8519 -0.4466 30165TIP3 H247070 5.337 7.955 1.711 -3.5462 0.8181 0.8002 30166TIP3 OH247071 3.425 5.273 12.600 0.0216 -0.4393 -0.5217 30166TIP3 H147072 3.352 5.332 12.618 2.0997 2.0213 0.3677 30166TIP3 H247073 3.455 5.298 12.513 0.1313 -1.1198 -0.6865 30167TIP3 OH247074 7.013 0.735 1.786 0.4507 0.0685 0.7589 30167TIP3 H147075 6.927 0.766 1.815 0.2080 -2.3251 2.9674 30167TIP3 H247076 6.998 0.645 1.758 2.1454 -0.2491 0.7548 30168TIP3 OH247077 10.412 2.015 12.181 -0.2453 -0.1008 -0.5107 30168TIP3 H147078 10.415 1.928 12.220 0.0154 0.5832 1.0516 30168TIP3 H247079 10.446 2.003 12.092 3.0933 -1.0355 0.7636 30169TIP3 OH247080 2.141 6.774 11.453 -0.0467 -0.1881 -0.3849 30169TIP3 H147081 2.175 6.833 11.521 -1.0507 -1.2625 1.1260 30169TIP3 H247082 2.052 6.805 11.436 -0.8518 -1.5936 0.9452 30170TIP3 OH247083 3.960 7.789 10.564 0.0406 -0.0830 -0.3084 30170TIP3 H147084 3.987 7.702 10.593 -0.8170 -0.6355 -1.1099 30170TIP3 H247085 3.958 7.841 10.645 -2.9132 -1.7253 0.8419 30171TIP3 OH247086 3.360 0.511 11.977 -0.3614 0.4888 0.1909 30171TIP3 H147087 3.448 0.515 11.939 0.4515 -1.1427 1.7373 30171TIP3 H247088 3.324 0.428 11.945 -0.9603 0.6988 0.3191 30172TIP3 OH247089 11.447 1.863 3.023 0.6433 -0.9530 0.3184 30172TIP3 H147090 11.375 1.813 2.984 0.6349 -0.5323 -0.2109 30172TIP3 H247091 11.526 1.830 2.980 0.6186 -0.3784 -0.1869 30173TIP3 OH247092 10.790 2.653 3.317 0.0936 -0.0198 -0.7175 30173TIP3 H147093 10.820 2.562 3.317 -1.8895 -0.7229 0.2327 30173TIP3 H247094 10.811 2.685 3.405 -1.2524 -0.3205 -0.2606 30174TIP3 OH247095 10.457 11.135 12.818 0.0464 -0.3728 -0.1422 30174TIP3 H147096 10.513 11.162 12.745 -0.6197 0.5164 -0.3275 30174TIP3 H247097 10.472 11.201 12.885 0.6789 -1.2030 0.5566 30175TIP3 OH247098 7.705 9.732 2.543 0.3226 -0.1582 0.4539 30175TIP3 H147099 7.769 9.768 2.605 -0.3311 -0.4010 1.2987 30175TIP3 H247100 7.758 9.695 2.472 1.1700 -1.0430 1.5044 30176TIP3 OH247101 1.064 11.462 4.230 -0.4061 -0.1566 -0.1838 30176TIP3 H147102 1.048 11.525 4.160 -0.9764 0.8963 0.8597 30176TIP3 H247103 1.074 11.515 4.308 -0.5843 -1.3586 0.6848 30177TIP3 OH247104 5.039 0.700 11.041 0.1602 -0.3146 0.0217 30177TIP3 H147105 5.059 0.695 11.134 -0.2714 -0.7814 0.0886 30177TIP3 H247106 5.077 0.784 11.013 -0.1322 0.0575 0.7174 30178TIP3 OH247107 8.099 8.546 3.275 0.0718 -0.2075 -0.0140 30178TIP3 H147108 8.130 8.627 3.317 -0.3863 -0.0967 0.1197 30178TIP3 H247109 8.021 8.573 3.227 -0.6915 -0.7620 0.8777 30179TIP3 OH247110 6.777 6.197 4.321 -0.2525 -0.2457 -0.2045 30179TIP3 H147111 6.766 6.232 4.409 1.5283 -1.7091 0.6738 30179TIP3 H247112 6.836 6.123 4.332 1.6615 0.7124 -2.8895 30180TIP3 OH247113 2.452 1.586 13.214 0.2415 -0.5130 -0.1374 30180TIP3 H147114 2.376 1.529 13.222 -0.4482 0.4058 0.0577 30180TIP3 H247115 2.501 1.551 13.140 -0.9625 -0.4659 -0.9834 30181TIP3 OH247116 8.998 9.653 12.373 -0.1384 0.2465 -0.4032 30181TIP3 H147117 9.013 9.563 12.342 1.1079 0.9512 -2.0169 30181TIP3 H247118 8.933 9.689 12.312 -0.5025 0.5033 0.1308 30182TIP3 OH247119 9.960 10.303 10.513 -0.0666 0.2476 -0.4303 30182TIP3 H147120 9.942 10.397 10.504 -0.4392 0.2564 0.2968 30182TIP3 H247121 9.910 10.277 10.590 0.0788 -0.5412 -0.5972 30183TIP3 OH247122 7.414 11.104 13.318 0.4359 0.0980 -0.1834 30183TIP3 H147123 7.444 11.101 13.228 -0.5180 -2.7933 -0.5285 30183TIP3 H247124 7.321 11.082 13.313 -0.0881 1.7386 1.3879 30184TIP3 OH247125 5.999 6.723 3.413 0.2564 0.8606 0.4421 30184TIP3 H147126 6.002 6.744 3.506 -0.9241 -0.7238 0.8862 30184TIP3 H247127 6.074 6.666 3.399 -0.1077 0.3243 0.6486 30185TIP3 OH247128 9.751 7.510 13.341 0.6374 0.2332 -0.0616 30185TIP3 H147129 9.844 7.524 13.361 1.1382 -3.6664 1.1729 30185TIP3 H247130 9.721 7.450 13.409 -1.7429 -1.5861 -2.5241 30186TIP3 OH247131 5.799 6.655 3.749 -0.1758 0.0424 0.0268 30186TIP3 H147132 5.877 6.704 3.725 -1.4337 1.5983 -1.0869 30186TIP3 H247133 5.727 6.718 3.739 -1.7958 -1.8369 -0.8383 30187TIP3 OH247134 1.246 4.320 1.574 0.4021 -0.3492 0.3620 30187TIP3 H147135 1.230 4.401 1.527 -0.4715 0.3217 1.7633 30187TIP3 H247136 1.338 4.324 1.598 0.4192 0.1016 0.2273 30188TIP3 OH247137 8.963 10.419 9.075 -0.3593 0.1948 -0.0516 30188TIP3 H147138 9.021 10.464 9.013 1.2720 -0.8955 0.6160 30188TIP3 H247139 8.909 10.488 9.112 -0.4559 1.0614 -1.6964 30189TIP3 OH247140 8.160 8.817 4.125 -0.0410 0.3891 0.4905 30189TIP3 H147141 8.157 8.807 4.030 1.3914 -0.5889 0.5329 30189TIP3 H247142 8.079 8.775 4.156 -0.4458 0.5932 -0.2679 30190TIP3 OH247143 1.751 1.363 4.072 0.2530 -0.1973 -0.3577 30190TIP3 H147144 1.816 1.419 4.115 -1.0326 0.1186 1.2681 30190TIP3 H247145 1.671 1.375 4.123 -0.6870 -1.7570 -1.3763 30191TIP3 OH247146 8.456 5.523 3.370 0.0150 0.7144 0.7469 30191TIP3 H147147 8.364 5.496 3.368 0.1343 0.3840 -0.2369 30191TIP3 H247148 8.468 5.557 3.459 -0.7090 -0.4411 1.3112 30192TIP3 OH247149 6.007 9.486 13.550 0.4160 -0.7100 -0.2712 30192TIP3 H147150 5.915 9.513 13.555 0.3842 -0.9725 0.9214 30192TIP3 H247151 6.003 9.391 13.538 0.5387 -0.6448 -0.8633 30193TIP3 OH247152 10.099 3.470 13.101 0.8562 0.6746 0.3694 30193TIP3 H147153 10.077 3.438 13.013 0.8045 1.0236 0.2535 30193TIP3 H247154 10.134 3.393 13.146 -0.7830 0.0417 0.6397 30194TIP3 OH247155 3.015 4.596 2.540 -0.2948 0.0586 -0.1770 30194TIP3 H147156 3.019 4.600 2.444 -1.2880 -0.6424 -0.2565 30194TIP3 H247157 2.937 4.647 2.563 0.3258 0.8126 0.3173 30195TIP3 OH247158 1.042 11.179 3.564 -0.2753 0.4451 0.0644 30195TIP3 H147159 1.022 11.205 3.475 -0.3149 -0.8977 -0.3312 30195TIP3 H247160 1.138 11.179 3.568 -0.0635 -3.2527 -1.2174 30196TIP3 OH247161 1.179 8.268 3.067 -0.0229 -0.1488 0.2483 30196TIP3 H147162 1.182 8.363 3.075 0.8852 -0.2157 0.9870 30196TIP3 H247163 1.093 8.244 3.103 -0.9619 0.4840 -1.4694 30197TIP3 OH247164 5.426 8.306 3.042 -0.4921 -0.0458 -0.5577 30197TIP3 H147165 5.487 8.379 3.054 1.4800 -1.6181 -0.6319 30197TIP3 H247166 5.423 8.292 2.947 -2.4125 1.1261 -0.7320 30198TIP3 OH247167 7.217 1.647 3.090 -0.1645 -0.0817 -0.1566 30198TIP3 H147168 7.299 1.600 3.071 0.3951 0.5672 0.5842 30198TIP3 H247169 7.190 1.613 3.175 -0.5980 -0.1987 -0.3413 30199TIP3 OH247170 9.060 10.166 3.334 0.1236 0.2111 -0.1730 30199TIP3 H147171 9.024 10.229 3.396 1.3532 0.5457 0.2207 30199TIP3 H247172 9.037 10.081 3.370 0.9987 0.3965 0.8660 30200TIP3 OH247173 9.915 10.154 11.479 -0.1073 -0.1743 0.2471 30200TIP3 H147174 9.976 10.223 11.455 2.7442 -2.7295 -0.4597 30200TIP3 H247175 9.930 10.140 11.573 0.8460 -1.1572 -0.0359 30201TIP3 OH247176 0.421 7.209 3.694 -0.3892 0.3686 -0.3690 30201TIP3 H147177 0.460 7.158 3.764 1.3390 1.3171 -0.5669 30201TIP3 H247178 0.327 7.204 3.709 -0.2009 -1.6667 0.4061 30202TIP3 OH247179 7.455 4.527 1.717 0.4329 0.2113 -0.0481 30202TIP3 H147180 7.550 4.516 1.718 0.3894 -0.1658 -0.0092 30202TIP3 H247181 7.431 4.520 1.625 0.4964 0.8000 -0.1151 30203TIP3 OH247182 8.028 5.182 8.546 0.3781 0.3973 0.4079 30203TIP3 H147183 7.986 5.255 8.501 -1.9148 0.1338 1.8866 30203TIP3 H247184 7.957 5.119 8.559 1.5226 -0.6366 2.0315 30204TIP3 OH247185 10.830 2.247 2.747 0.1691 0.2150 -0.7765 30204TIP3 H147186 10.770 2.172 2.744 0.4280 -0.0584 0.4406 30204TIP3 H247187 10.831 2.280 2.657 0.1022 -1.2859 -1.3606 30205TIP3 OH247188 0.065 8.971 12.391 -0.2468 -0.2553 0.5228 30205TIP3 H147189 -0.018 9.007 12.358 -0.0859 -0.1923 0.1845 30205TIP3 H247190 0.121 9.047 12.404 0.1593 -0.3887 -0.3765 30206TIP3 OH247191 4.211 0.786 0.755 0.9031 0.3673 0.2253 30206TIP3 H147192 4.258 0.863 0.723 1.7309 0.7594 2.2515 30206TIP3 H247193 4.167 0.815 0.834 0.0607 -0.8997 0.2480 30207TIP3 OH247194 9.650 3.431 4.487 -0.0606 -0.0410 -0.5225 30207TIP3 H147195 9.739 3.462 4.503 -0.0708 -0.2044 -0.1388 30207TIP3 H247196 9.636 3.363 4.552 -0.9095 0.8598 0.2678 30208TIP3 OH247197 5.786 8.697 2.119 -0.1274 0.4909 -0.8366 30208TIP3 H147198 5.718 8.703 2.186 -1.2420 1.7219 -2.0052 30208TIP3 H247199 5.755 8.627 2.061 1.1479 -1.0041 0.2194 30209TIP3 OH247200 1.257 4.366 2.786 -0.0303 0.0482 -0.4225 30209TIP3 H147201 1.235 4.455 2.759 -1.0896 -0.6312 -1.9894 30209TIP3 H247202 1.314 4.333 2.716 0.5841 -0.4193 0.2792 30210TIP3 OH247203 5.274 2.669 9.614 -0.4192 -0.5649 -0.4096 30210TIP3 H147204 5.248 2.751 9.570 -0.5299 -0.4748 -0.1786 30210TIP3 H247205 5.332 2.697 9.685 1.0476 -0.8324 -1.4667 30211TIP3 OH247206 4.847 9.834 2.839 -0.0493 -0.0083 0.0313 30211TIP3 H147207 4.780 9.813 2.904 -0.0811 3.2312 1.2472 30211TIP3 H247208 4.853 9.756 2.785 -2.8064 -1.4484 1.5600 30212TIP3 OH247209 5.113 0.647 13.439 0.3205 -0.0428 0.0107 30212TIP3 H147210 5.113 0.695 13.522 -3.2054 0.6193 -0.1785 30212TIP3 H247211 5.078 0.561 13.461 -1.0869 0.2914 -0.7869 30213TIP3 OH247212 2.429 3.404 3.405 0.0695 -0.4762 -0.3842 30213TIP3 H147213 2.498 3.402 3.472 -0.6536 0.2330 0.4007 30213TIP3 H247214 2.352 3.369 3.450 -0.1195 -1.1711 -1.2271 30214TIP3 OH247215 0.359 0.690 11.264 0.3499 -0.2109 0.0727 30214TIP3 H147216 0.371 0.719 11.354 -3.7707 1.7774 0.1865 30214TIP3 H247217 0.325 0.601 11.271 0.3567 -0.1841 0.4515 30215TIP3 OH247218 2.581 10.969 5.123 0.2018 0.2714 0.0299 30215TIP3 H147219 2.627 10.909 5.182 0.7345 0.8275 0.1892 30215TIP3 H247220 2.488 10.949 5.136 0.2559 0.9666 1.6998 30216TIP3 OH247221 2.274 8.671 0.412 0.0437 0.4869 -0.7145 30216TIP3 H147222 2.367 8.655 0.430 -0.2923 -0.6479 0.1094 30216TIP3 H247223 2.240 8.708 0.493 -0.7157 -1.3449 -0.1390 30217TIP3 OH247224 2.065 0.821 3.739 -0.5684 -0.0628 0.6566 30217TIP3 H147225 2.017 0.763 3.797 -1.6139 -0.9011 -0.9888 30217TIP3 H247226 2.022 0.812 3.654 0.7617 1.2946 -0.2160 30218TIP3 OH247227 3.107 4.962 1.325 0.1528 0.3652 -0.1262 30218TIP3 H147228 3.015 4.974 1.349 -0.5002 -0.9653 -1.7754 30218TIP3 H247229 3.115 4.868 1.309 1.8037 0.4768 -0.0861 30219TIP3 OH247230 11.087 5.244 0.013 -0.3293 0.2639 -0.0180 30219TIP3 H147231 11.148 5.297 0.063 1.3600 -0.3783 -1.3181 30219TIP3 H247232 11.004 5.251 0.061 0.9206 0.5473 2.2227 30220TIP3 OH247233 10.671 4.578 2.828 -0.4140 0.2190 -0.3045 30220TIP3 H147234 10.761 4.605 2.848 -0.9586 2.1811 -0.2223 30220TIP3 H247235 10.622 4.661 2.826 -1.6554 -0.4525 -3.3499 30221TIP3 OH247236 7.263 5.152 1.293 -0.3139 0.0362 -0.0100 30221TIP3 H147237 7.296 5.095 1.362 1.4490 0.6352 -0.3056 30221TIP3 H247238 7.199 5.209 1.336 0.3630 0.0424 1.0035 30222TIP3 OH247239 3.486 7.589 0.839 -0.1627 0.2210 -0.5588 30222TIP3 H147240 3.467 7.496 0.824 2.5143 -0.6797 0.9040 30222TIP3 H247241 3.441 7.609 0.921 1.6651 -0.7619 0.7792 30223TIP3 OH247242 11.435 10.997 3.051 -0.2825 0.3074 -0.2469 30223TIP3 H147243 11.465 11.016 2.962 1.2162 -0.5951 0.0348 30223TIP3 H247244 11.483 10.918 3.076 0.6827 1.5141 2.0118 30224TIP3 OH247245 4.556 4.355 1.373 0.4218 -0.0288 -0.1526 30224TIP3 H147246 4.522 4.265 1.379 -0.4338 0.2428 -0.7112 30224TIP3 H247247 4.540 4.392 1.460 -0.0352 -0.1481 -0.1830 30225TIP3 OH247248 3.173 4.562 10.838 0.3695 -0.2110 0.8122 30225TIP3 H147249 3.087 4.560 10.881 0.7234 -2.4591 1.5824 30225TIP3 H247250 3.230 4.512 10.897 2.2519 1.2955 0.3579 30226TIP3 OH247251 5.615 6.988 5.043 0.3885 -0.0364 -0.1085 30226TIP3 H147252 5.684 7.005 4.979 1.9955 -1.8140 1.0576 30226TIP3 H247253 5.653 7.015 5.127 -1.0802 0.7464 0.3471 30227TIP3 OH247254 6.478 6.076 2.757 -0.8284 0.4591 -0.3582 30227TIP3 H147255 6.513 6.074 2.846 -0.2998 -0.3106 -0.5766 30227TIP3 H247256 6.384 6.066 2.769 -0.6292 -1.3562 0.0517 30228TIP3 OH247257 7.729 6.125 2.663 0.9487 -0.0596 -0.4367 30228TIP3 H147258 7.669 6.184 2.707 -0.9169 -1.5626 -0.8336 30228TIP3 H247259 7.702 6.037 2.689 3.2704 -0.8241 -0.3015 30229TIP3 OH247260 3.317 3.238 12.859 0.2851 -0.6396 -0.0458 30229TIP3 H147261 3.274 3.231 12.773 0.5782 -0.4829 -0.2057 30229TIP3 H247262 3.408 3.213 12.843 0.2232 -1.1238 0.3252 30230TIP3 OH247263 8.386 0.181 2.599 -0.3142 0.3077 0.4912 30230TIP3 H147264 8.426 0.096 2.584 0.3795 0.9181 -1.4424 30230TIP3 H247265 8.459 0.239 2.620 0.2266 1.6827 -4.1709 30231TIP3 OH247266 6.001 3.202 0.962 0.1048 0.0680 0.2531 30231TIP3 H147267 5.929 3.220 0.901 0.5401 0.6695 -0.0932 30231TIP3 H247268 6.034 3.117 0.933 0.5986 0.5505 -0.6624 30232TIP3 OH247269 7.188 5.387 4.447 0.0362 -0.0384 0.6928 30232TIP3 H147270 7.215 5.473 4.481 1.6527 0.0783 -0.7725 30232TIP3 H247271 7.152 5.342 4.523 -0.3581 1.7392 1.6166 30233TIP3 OH247272 4.800 4.747 4.520 0.7004 0.2113 0.1859 30233TIP3 H147273 4.733 4.682 4.542 0.8580 -0.0500 -0.0873 30233TIP3 H247274 4.878 4.718 4.568 1.2821 -0.8322 -1.3040 30234TIP3 OH247275 4.985 3.761 1.087 0.4653 0.6159 0.4320 30234TIP3 H147276 4.976 3.678 1.042 2.9859 1.0487 -1.0693 30234TIP3 H247277 5.007 3.738 1.177 -0.1800 -0.3031 0.3643 30235TIP3 OH247278 1.844 1.776 11.077 0.1773 0.2757 -0.2699 30235TIP3 H147279 1.913 1.837 11.049 -0.1014 -0.2750 -2.2707 30235TIP3 H247280 1.844 1.707 11.011 0.2099 -1.7470 1.7162 30236TIP3 OH247281 5.157 6.094 2.967 -0.0748 0.1093 0.7299 30236TIP3 H147282 5.183 6.033 3.035 1.3222 1.6647 1.6843 30236TIP3 H247283 5.196 6.059 2.887 1.2354 0.0178 1.3691 30237TIP3 OH247284 8.577 11.234 3.860 -0.5885 -0.2351 0.8365 30237TIP3 H147285 8.485 11.256 3.846 -0.3695 -0.5067 -1.4125 30237TIP3 H247286 8.598 11.272 3.945 -2.0202 2.2837 0.1636 30238TIP3 OH247287 2.519 1.072 10.858 0.0438 -0.2143 -0.1106 30238TIP3 H147288 2.531 1.077 10.953 -0.6405 2.1613 -0.0834 30238TIP3 H247289 2.458 1.143 10.838 1.6926 0.6717 -2.5470 30239TIP3 OH247290 5.992 7.188 2.383 -0.2233 -0.6118 -0.8514 30239TIP3 H147291 5.897 7.190 2.373 -0.2258 2.0501 -1.2002 30239TIP3 H247292 6.006 7.184 2.478 -0.7651 0.9349 -0.6760 30240TIP3 OH247293 6.679 4.571 12.491 -0.2173 0.0328 -0.4065 30240TIP3 H147294 6.714 4.514 12.559 0.6588 -1.5089 -2.0710 30240TIP3 H247295 6.754 4.620 12.458 -0.6634 0.9103 -0.1589 30241TIP3 OH247296 3.307 9.877 1.967 0.4016 -0.8796 0.3371 30241TIP3 H147297 3.398 9.903 1.952 0.1861 -0.3737 -0.1319 30241TIP3 H247298 3.310 9.825 2.047 1.0136 -0.3666 0.6547 30242TIP3 OH247299 1.636 11.231 5.281 0.1580 -0.4532 0.0191 30242TIP3 H147300 1.601 11.314 5.249 -1.3512 -0.3090 1.8205 30242TIP3 H247301 1.569 11.199 5.342 1.3679 -2.2755 0.4822 30243TIP3 OH247302 3.401 2.387 11.725 -0.0258 0.2358 -0.1463 30243TIP3 H147303 3.465 2.342 11.670 0.0106 1.3056 -1.0342 30243TIP3 H247304 3.322 2.333 11.720 0.2120 -0.0756 -0.6622 30244TIP3 OH247305 3.771 7.013 12.812 0.7604 0.3807 -0.4827 30244TIP3 H147306 3.866 7.015 12.823 1.3105 0.4480 -4.0511 30244TIP3 H247307 3.757 6.964 12.731 -2.3233 -0.0422 0.1714 30245TIP3 OH247308 11.233 1.686 2.317 0.0980 -0.3604 -0.4536 30245TIP3 H147309 11.164 1.743 2.350 -0.1274 -0.1225 -1.3102 30245TIP3 H247310 11.315 1.726 2.347 0.0224 1.2646 -2.2787 30246TIP3 OH247311 3.652 7.393 4.434 0.1677 0.9318 0.1173 30246TIP3 H147312 3.649 7.318 4.493 -1.8663 1.9874 1.4625 30246TIP3 H247313 3.597 7.367 4.360 0.5023 0.6167 -0.0204 30247TIP3 OH247314 5.663 4.384 1.694 -0.2910 -0.2056 0.2791 30247TIP3 H147315 5.674 4.476 1.670 -0.5594 -0.5693 -1.3625 30247TIP3 H247316 5.673 4.382 1.789 0.3876 1.4150 0.2636 30248TIP3 OH247317 2.456 0.578 3.279 0.0831 0.5217 -0.0318 30248TIP3 H147318 2.458 0.491 3.321 -0.8923 0.5894 0.1823 30248TIP3 H247319 2.399 0.566 3.203 -1.1793 1.2782 0.7545 30249TIP3 OH247320 6.198 2.598 10.167 0.3950 0.4031 -0.7261 30249TIP3 H147321 6.275 2.566 10.214 1.1757 1.7430 -1.0344 30249TIP3 H247322 6.214 2.692 10.157 -1.4307 0.7729 -0.5146 30250TIP3 OH247323 10.512 1.510 11.850 0.2820 0.3500 -0.5978 30250TIP3 H147324 10.603 1.533 11.868 0.4477 -0.2119 -0.7006 30250TIP3 H247325 10.495 1.434 11.905 0.0297 0.1459 -0.9502 30251TIP3 OH247326 3.148 4.573 0.877 0.3319 -0.2836 -0.8232 30251TIP3 H147327 3.176 4.647 0.824 -0.0174 -0.9189 -1.9407 30251TIP3 H247328 3.191 4.497 0.837 -0.4212 -0.8593 -0.5790 30252TIP3 OH247329 8.330 7.597 10.896 -0.1259 -0.1085 -0.0437 30252TIP3 H147330 8.307 7.528 10.958 -0.5528 -1.4809 -1.6698 30252TIP3 H247331 8.410 7.566 10.853 0.2240 0.8694 -0.1263 30253TIP3 OH247332 1.686 11.114 0.388 0.5412 0.2479 -0.0119 30253TIP3 H147333 1.718 11.033 0.349 -1.3633 -0.5511 -0.0517 30253TIP3 H247334 1.600 11.091 0.423 -0.5981 2.5295 -1.0918 30254TIP3 OH247335 2.919 3.399 1.375 -0.9869 0.3149 0.4407 30254TIP3 H147336 2.904 3.492 1.392 0.0048 0.3833 1.0023 30254TIP3 H247337 2.948 3.363 1.459 2.1295 0.2599 -0.5226 30255TIP3 OH247338 1.470 7.006 10.951 0.1487 -0.5626 -0.0315 30255TIP3 H147339 1.504 7.075 10.894 2.6344 1.2925 3.2709 30255TIP3 H247340 1.534 6.936 10.944 2.2781 0.9259 2.4891 30256TIP3 OH247341 8.487 2.300 11.884 0.7815 -0.2751 -0.0540 30256TIP3 H147342 8.553 2.239 11.918 0.7177 0.0052 0.5775 30256TIP3 H247343 8.507 2.307 11.790 1.0947 -0.8819 -0.0359 30257TIP3 OH247344 7.200 5.107 10.800 -0.7295 0.0164 0.5626 30257TIP3 H147345 7.191 5.013 10.784 2.4493 -0.3348 0.1733 30257TIP3 H247346 7.241 5.112 10.886 2.5044 0.7338 -0.8755 30258TIP3 OH247347 1.732 9.287 13.163 -0.1797 -0.0055 -0.1367 30258TIP3 H147348 1.809 9.307 13.109 -1.1663 0.4483 -1.4188 30258TIP3 H247349 1.665 9.348 13.133 -1.2433 -0.8165 0.5196 30259TIP3 OH247350 8.048 4.414 3.630 0.3019 0.0554 -0.0208 30259TIP3 H147351 8.060 4.502 3.665 -0.1525 -0.6468 2.0289 30259TIP3 H247352 8.105 4.358 3.682 1.5083 -0.7621 -2.0804 30260TIP3 OH247353 4.629 0.826 2.086 0.1109 0.1873 0.2994 30260TIP3 H147354 4.663 0.793 2.169 1.6736 -0.8850 -0.7098 30260TIP3 H247355 4.599 0.915 2.107 1.4992 0.3693 1.7803 30261TIP3 OH247356 3.267 3.651 11.828 -0.2241 0.8971 -0.2715 30261TIP3 H147357 3.237 3.569 11.867 -0.3635 1.3123 0.5226 30261TIP3 H247358 3.186 3.701 11.812 -0.1084 1.0720 -0.3123 30262TIP3 OH247359 0.845 8.215 3.692 -0.2434 -0.3380 0.4610 30262TIP3 H147360 0.894 8.245 3.615 1.1672 -2.7016 0.3466 30262TIP3 H247361 0.880 8.266 3.765 -0.8501 1.1777 -0.2599 30263TIP3 OH247362 4.402 6.781 9.431 0.0756 0.1369 -0.1755 30263TIP3 H147363 4.315 6.781 9.393 -0.9246 -0.2980 1.9734 30263TIP3 H247364 4.413 6.868 9.468 1.6244 1.0567 -2.5524 30264TIP3 OH247365 2.021 5.336 0.479 -0.5263 -0.0588 -0.0391 30264TIP3 H147366 2.039 5.352 0.386 -0.2491 -1.1544 -0.1896 30264TIP3 H247367 2.056 5.249 0.495 2.4013 1.3447 1.9388 30265TIP3 OH247368 9.767 4.787 1.787 0.7519 -0.4249 -0.4764 30265TIP3 H147369 9.679 4.813 1.814 -0.0281 -2.8658 -0.4158 30265TIP3 H247370 9.757 4.757 1.697 1.9579 1.0484 -1.1523 30266TIP3 OH247371 1.388 8.553 3.310 -0.0804 0.3463 -0.1341 30266TIP3 H147372 1.379 8.460 3.330 1.6082 0.6079 2.3046 30266TIP3 H247373 1.315 8.573 3.252 -0.4168 -2.4988 -0.8140 30267TIP3 OH247374 11.091 0.061 2.154 0.1166 -0.5995 -0.2758 30267TIP3 H147375 11.055 0.065 2.243 1.2312 2.0915 0.1649 30267TIP3 H247376 11.022 0.096 2.098 0.2044 -0.2117 -0.1441 30268TIP3 OH247377 8.537 2.888 4.110 0.1370 -0.2816 0.2495 30268TIP3 H147378 8.495 2.803 4.096 0.9828 -0.5756 -0.5713 30268TIP3 H247379 8.551 2.892 4.205 0.2671 -1.1435 0.2768 30269TIP3 OH247380 5.934 2.027 13.331 0.1791 -0.0734 -0.3114 30269TIP3 H147381 5.883 1.989 13.258 0.9573 -1.6030 -0.1029 30269TIP3 H247382 5.995 1.958 13.356 0.6639 0.8233 1.1024 30270TIP3 OH247383 11.116 4.391 12.982 -0.6232 0.1707 0.4650 30270TIP3 H147384 11.149 4.351 13.063 0.6135 -0.5859 -0.3697 30270TIP3 H247385 11.057 4.325 12.945 -1.3662 0.6093 0.8479 30271TIP3 OH247386 5.874 0.392 11.459 0.3192 -0.3921 -0.1979 30271TIP3 H147387 5.828 0.313 11.430 -2.0241 1.2392 -1.2113 30271TIP3 H247388 5.846 0.460 11.398 -1.4949 2.2924 3.2217 30272TIP3 OH247389 11.607 9.685 0.610 -0.2316 0.0123 0.1224 30272TIP3 H147390 11.612 9.775 0.578 0.6011 -0.9284 -2.6788 30272TIP3 H247391 11.620 9.692 0.705 2.3084 2.6353 -0.2993 30273TIP3 OH247392 11.019 5.694 13.390 -0.2402 -0.4419 0.0012 30273TIP3 H147393 10.925 5.677 13.391 -0.4933 0.6797 2.5138 30273TIP3 H247394 11.031 5.761 13.323 -1.4510 0.3968 0.5957 30274TIP3 OH247395 1.401 5.506 0.990 0.8780 0.0552 0.1249 30274TIP3 H147396 1.496 5.505 0.979 0.7527 1.2189 -1.4200 30274TIP3 H247397 1.366 5.506 0.901 -0.5958 -0.8463 0.6711 30275TIP3 OH247398 5.182 2.770 10.573 0.2121 -0.3801 0.4548 30275TIP3 H147399 5.140 2.854 10.552 0.1271 -0.0044 1.9889 30275TIP3 H247400 5.274 2.783 10.551 0.2460 0.2298 0.9158 30276TIP3 OH247401 5.569 8.686 10.008 -0.3803 0.6383 0.3811 30276TIP3 H147402 5.566 8.693 9.912 -1.4279 -4.7987 -0.2822 30276TIP3 H247403 5.659 8.713 10.031 -0.7809 4.3747 -1.6083 30277TIP3 OH247404 7.814 3.966 12.864 0.5908 0.3879 0.1497 30277TIP3 H147405 7.795 3.958 12.771 0.5298 0.3456 0.1663 30277TIP3 H247406 7.853 4.053 12.873 -2.0055 1.6125 0.5268 30278TIP3 OH247407 7.750 3.691 12.925 0.2483 -0.1691 -0.3168 30278TIP3 H147408 7.825 3.660 12.874 1.3219 0.6629 0.7053 30278TIP3 H247409 7.769 3.783 12.942 0.8054 -0.7592 2.9720 30279TIP3 OH247410 2.250 9.447 4.299 -0.3220 -0.5748 0.0496 30279TIP3 H147411 2.277 9.533 4.267 -0.2191 -0.5350 0.2440 30279TIP3 H247412 2.280 9.386 4.232 -0.2842 -0.4720 -0.0270 30280TIP3 OH247413 11.303 10.570 13.177 -0.1371 -0.5446 0.1390 30280TIP3 H147414 11.256 10.524 13.247 0.1849 -0.7381 0.2286 30280TIP3 H247415 11.352 10.639 13.222 -0.1858 -0.4624 0.0663 30281TIP3 OH247416 4.838 8.943 2.385 0.2302 -0.8114 -0.1456 30281TIP3 H147417 4.871 8.893 2.459 -1.0484 -1.3935 0.0545 30281TIP3 H247418 4.786 9.014 2.424 -0.3875 -1.0733 -0.4705 30282TIP3 OH247419 10.602 5.978 9.527 -0.3822 -0.1840 -0.4553 30282TIP3 H147420 10.655 6.043 9.573 0.5665 -2.1350 1.3968 30282TIP3 H247421 10.532 5.956 9.588 -0.2594 -1.3983 -0.7170 30283TIP3 OH247422 2.648 8.359 2.398 -0.1289 0.0290 0.3084 30283TIP3 H147423 2.614 8.427 2.339 0.4960 -0.2371 -0.3697 30283TIP3 H247424 2.657 8.403 2.482 -0.6722 0.5207 0.1145 30284TIP3 OH247425 6.138 1.231 1.690 0.2436 0.5951 0.2845 30284TIP3 H147426 6.212 1.171 1.680 0.5680 0.6848 1.8206 30284TIP3 H247427 6.179 1.316 1.709 -0.2394 1.0080 -0.4634 30285TIP3 OH247428 4.863 8.975 4.101 0.3133 -0.3236 -0.7845 30285TIP3 H147429 4.950 8.968 4.141 0.0355 3.0026 0.7144 30285TIP3 H247430 4.880 9.013 4.014 0.3400 3.2934 0.6467 30286TIP3 OH247431 10.446 10.612 2.146 -0.1406 0.1988 0.5316 30286TIP3 H147432 10.396 10.694 2.140 0.5450 0.7557 1.9989 30286TIP3 H247433 10.518 10.624 2.085 -0.7176 0.1784 -0.1670 30287TIP3 OH247434 0.900 4.514 4.308 0.1322 0.0575 0.2758 30287TIP3 H147435 0.987 4.511 4.267 0.2716 0.0253 0.5722 30287TIP3 H247436 0.916 4.493 4.400 -0.0957 0.7430 0.4808 30288TIP3 OH247437 6.305 6.147 1.860 0.8899 0.0066 -0.0119 30288TIP3 H147438 6.318 6.052 1.854 -0.4987 -0.1897 -0.1104 30288TIP3 H247439 6.273 6.162 1.949 0.8690 0.3627 -0.0772 30289TIP3 OH247440 0.718 3.261 4.161 -0.8965 -0.2380 0.5641 30289TIP3 H147441 0.752 3.172 4.165 1.2390 0.3672 -1.7929 30289TIP3 H247442 0.748 3.301 4.244 -0.4884 -1.2513 0.9219 30290TIP3 OH247443 6.349 7.668 4.401 -0.2914 -0.4341 0.0668 30290TIP3 H147444 6.411 7.726 4.445 0.3271 -1.2777 0.3361 30290TIP3 H247445 6.264 7.710 4.412 0.0284 -0.0118 0.9955 30291TIP3 OH247446 0.849 6.851 2.872 -0.0638 0.6775 -0.3122 30291TIP3 H147447 0.865 6.814 2.785 -0.3975 -1.5496 0.5055 30291TIP3 H247448 0.936 6.869 2.908 0.1156 0.4732 -0.6454 30292TIP3 OH247449 2.102 3.225 1.919 -0.0957 0.0574 0.2236 30292TIP3 H147450 2.159 3.266 1.853 0.4481 -0.7385 0.1739 30292TIP3 H247451 2.027 3.194 1.869 0.9663 -1.8099 -0.3159 30293TIP3 OH247452 2.437 4.509 1.998 0.2774 -0.3013 -0.0135 30293TIP3 H147453 2.447 4.468 2.084 0.6001 -0.0826 0.0544 30293TIP3 H247454 2.503 4.578 1.997 2.3379 -2.1679 -1.5655 30294TIP3 OH247455 10.956 8.779 3.109 0.0146 0.0340 -0.3635 30294TIP3 H147456 11.024 8.749 3.049 1.7467 -0.9312 1.9371 30294TIP3 H247457 10.991 8.858 3.148 -1.4855 1.1609 -1.1794 30295TIP3 OH247458 9.391 5.772 11.005 -0.0247 -0.7975 -0.4023 30295TIP3 H147459 9.449 5.841 11.035 -0.0826 -0.9568 0.0820 30295TIP3 H247460 9.425 5.692 11.045 -1.8038 -0.6118 1.6739 30296TIP3 OH247461 7.651 10.482 1.605 0.0213 0.3282 0.2015 30296TIP3 H147462 7.696 10.472 1.689 0.0010 0.0256 0.1779 30296TIP3 H247463 7.617 10.394 1.586 0.2441 0.3411 -0.2475 30297TIP3 OH247464 4.040 4.429 0.587 -0.0577 -0.1850 0.1017 30297TIP3 H147465 3.972 4.494 0.605 -0.0574 0.1006 -0.8320 30297TIP3 H247466 3.999 4.369 0.524 -0.4540 -1.7927 1.8119 30298TIP3 OH247467 0.342 2.913 3.930 -0.2230 -0.3607 0.4084 30298TIP3 H147468 0.413 2.851 3.912 0.1282 -0.3655 1.6942 30298TIP3 H247469 0.332 2.910 4.025 0.7634 2.5979 0.6948 30299TIP3 OH247470 1.099 6.051 1.644 -0.0821 0.5270 -0.3511 30299TIP3 H147471 1.085 6.072 1.551 -0.3523 -1.9309 -0.9289 30299TIP3 H247472 1.189 6.076 1.661 -0.7023 3.2018 -0.5691 30300TIP3 OH247473 1.543 5.991 3.799 0.1411 0.0091 -0.3555 30300TIP3 H147474 1.553 6.005 3.705 -0.0134 1.0702 -0.2180 30300TIP3 H247475 1.460 6.032 3.822 0.0479 -0.4717 0.2054 30301TIP3 OH247476 6.539 6.812 3.209 0.6177 0.5162 -0.0358 30301TIP3 H147477 6.552 6.874 3.138 1.6766 -1.1101 -1.3424 30301TIP3 H247478 6.504 6.865 3.281 1.0127 2.5008 -1.2238 30302TIP3 OH247479 10.867 3.376 0.974 -0.1146 0.0893 0.2010 30302TIP3 H147480 10.792 3.427 0.944 0.5142 0.9597 0.0995 30302TIP3 H247481 10.833 3.325 1.048 -0.8052 0.4524 0.1400 30303TIP3 OH247482 8.881 2.376 4.197 -0.2244 -0.3714 0.3017 30303TIP3 H147483 8.880 2.287 4.232 1.7188 -0.4359 0.3046 30303TIP3 H247484 8.946 2.422 4.250 0.7345 0.2992 -1.3986 30304TIP3 OH247485 10.638 10.394 4.577 -0.4183 -0.1954 -0.2295 30304TIP3 H147486 10.725 10.414 4.611 -0.8076 1.2524 -0.0374 30304TIP3 H247487 10.643 10.301 4.552 1.0921 -0.2005 0.0024 30305TIP3 OH247488 4.769 8.776 11.782 -0.2953 0.5152 0.4184 30305TIP3 H147489 4.836 8.715 11.751 -0.2868 0.1454 1.1573 30305TIP3 H247490 4.688 8.744 11.744 0.0483 1.5114 -1.2772 30306TIP3 OH247491 10.538 2.216 3.844 0.1741 -0.6450 -0.4345 30306TIP3 H147492 10.599 2.235 3.773 -0.8267 0.2599 -1.0974 30306TIP3 H247493 10.511 2.302 3.876 -1.3954 -0.9747 -0.7640 30307TIP3 OH247494 2.934 3.286 1.600 -0.1221 0.2236 0.2182 30307TIP3 H147495 2.890 3.202 1.587 0.6877 -0.1042 -0.5122 30307TIP3 H247496 2.969 3.281 1.689 -0.1069 -0.2035 0.1917 30308TIP3 OH247497 8.294 2.727 0.667 0.5203 -0.3044 -0.9479 30308TIP3 H147498 8.364 2.724 0.732 0.1404 -0.2787 -0.5377 30308TIP3 H247499 8.245 2.806 0.687 -0.4148 -0.9978 -0.4091 30309TIP3 OH247500 4.072 10.051 4.416 -0.2561 -0.2438 -0.2308 30309TIP3 H147501 4.003 10.040 4.481 0.9176 0.0301 1.1385 30309TIP3 H247502 4.057 9.982 4.352 -2.1385 0.2063 -0.3164 30310TIP3 OH247503 2.090 3.560 0.173 0.2371 0.3235 0.2715 30310TIP3 H147504 2.109 3.628 0.109 2.3456 0.1088 0.5813 30310TIP3 H247505 2.173 3.512 0.182 -0.7834 -1.3770 1.1228 30311TIP3 OH247506 6.388 4.746 1.136 -0.3304 0.6545 -0.3302 30311TIP3 H147507 6.415 4.707 1.219 -0.7817 2.0054 0.4829 30311TIP3 H247508 6.454 4.814 1.119 0.0563 0.0515 -1.3645 30312TIP3 OH247509 8.784 7.126 5.156 -0.0457 -0.2803 0.7790 30312TIP3 H147510 8.765 7.086 5.241 0.6360 -1.4175 0.4126 30312TIP3 H247511 8.779 7.053 5.094 0.0356 0.4323 -0.0779 30313TIP3 OH247512 0.821 10.522 3.880 -0.1030 0.3066 0.6379 30313TIP3 H147513 0.821 10.572 3.962 -0.2646 1.6434 -0.1618 30313TIP3 H247514 0.913 10.513 3.857 -0.0958 0.8462 0.4345 30314TIP3 OH247515 4.015 7.581 11.115 -0.4600 -0.2392 0.6154 30314TIP3 H147516 4.002 7.533 11.034 -0.4921 -0.3906 0.7088 30314TIP3 H247517 4.012 7.673 11.090 0.2821 -0.2864 0.3294 30315TIP3 OH247518 1.740 2.939 4.217 0.1901 0.4514 -0.1451 30315TIP3 H147519 1.745 2.877 4.145 0.0075 3.2229 -2.7424 30315TIP3 H247520 1.666 2.909 4.271 -0.2955 -1.1661 -1.6486 30316TIP3 OH247521 7.536 9.180 12.022 -0.1138 -0.6931 -0.2107 30316TIP3 H147522 7.522 9.086 12.016 1.0182 -0.9297 0.6510 30316TIP3 H247523 7.454 9.214 12.057 -0.5598 -1.3330 -0.6028 30317TIP3 OH247524 8.038 11.443 9.011 0.3708 0.3630 0.0550 30317TIP3 H147525 8.121 11.426 9.055 0.4028 -0.0602 -0.1630 30317TIP3 H247526 8.061 11.457 8.920 0.4188 2.2649 0.3147 30318TIP3 OH247527 4.501 3.526 0.862 -0.2030 0.7475 -0.0137 30318TIP3 H147528 4.475 3.538 0.953 0.8748 0.3061 0.3657 30318TIP3 H247529 4.439 3.579 0.812 -0.6885 1.1427 0.9907 30319TIP3 OH247530 0.856 4.657 3.676 0.1838 0.4900 -0.2519 30319TIP3 H147531 0.898 4.668 3.591 3.0898 -1.3274 0.7801 30319TIP3 H247532 0.875 4.738 3.723 2.2523 -0.0905 0.0044 30320TIP3 OH247533 5.893 0.376 1.681 0.9603 0.1741 0.6524 30320TIP3 H147534 5.888 0.416 1.768 0.9861 -0.2100 0.8310 30320TIP3 H247535 5.867 0.446 1.621 1.4235 0.5825 0.9269 30321TIP3 OH247536 1.304 5.553 13.021 0.1700 -0.0082 0.4264 30321TIP3 H147537 1.216 5.553 13.057 0.1776 -2.2121 0.5426 30321TIP3 H247538 1.320 5.463 12.994 2.1631 0.4618 -0.1630 30322TIP3 OH247539 2.997 5.903 0.057 0.7272 0.2286 -0.3705 30322TIP3 H147540 3.081 5.904 0.104 1.0240 1.6263 -0.8784 30322TIP3 H247541 3.022 5.894 -0.035 0.3425 0.9269 -0.5463 30323TIP3 OH247542 9.361 2.655 3.441 0.4862 -0.2253 0.2633 30323TIP3 H147543 9.276 2.670 3.399 1.6964 1.0910 -1.8348 30323TIP3 H247544 9.399 2.581 3.394 0.3807 -1.1140 1.4999 30324TIP3 OH247545 2.267 8.342 2.268 0.1612 -0.5349 0.4352 30324TIP3 H147546 2.310 8.425 2.290 -0.6280 0.1337 -0.4120 30324TIP3 H247547 2.181 8.369 2.236 -0.0983 -1.6955 0.1384 30325TIP3 OH247548 2.103 8.953 3.545 0.7224 0.3076 -0.3820 30325TIP3 H147549 2.071 9.034 3.506 2.1268 -0.0619 -2.4194 30325TIP3 H247550 2.075 8.884 3.485 -0.6346 -0.8242 1.4100 30326TIP3 OH247551 10.717 2.310 3.653 0.9036 -0.6614 -0.2784 30326TIP3 H147552 10.754 2.396 3.636 1.2598 -0.6535 0.5058 30326TIP3 H247553 10.697 2.275 3.566 -3.2054 1.8763 -0.6520 30327TIP3 OH247554 10.997 2.905 2.897 -0.5284 0.4301 0.3008 30327TIP3 H147555 10.998 2.994 2.933 -0.0827 1.2921 -1.7272 30327TIP3 H247556 11.078 2.865 2.930 0.1903 1.4095 -0.2452 30328TIP3 OH247557 2.964 8.842 4.621 0.1757 0.3185 -0.1422 30328TIP3 H147558 2.985 8.826 4.529 0.2872 -0.2407 -0.0214 30328TIP3 H247559 3.010 8.773 4.668 -0.6961 -0.0011 0.2514 30329TIP3 OH247560 9.459 6.794 5.050 0.1885 -0.4288 -0.2762 30329TIP3 H147561 9.487 6.802 4.958 -1.3968 -1.1540 -0.8620 30329TIP3 H247562 9.441 6.884 5.077 1.8550 -0.0658 -0.2458 30330TIP3 OH247563 5.509 4.962 1.071 -0.7760 -0.4733 0.3986 30330TIP3 H147564 5.524 5.056 1.061 -0.4727 -0.7333 -2.7095 30330TIP3 H247565 5.488 4.950 1.163 -2.3139 2.8500 0.6135 30331TIP3 OH247566 10.791 11.210 0.660 -0.7903 0.0681 0.2007 30331TIP3 H147567 10.877 11.168 0.661 -0.7257 0.1732 -0.6521 30331TIP3 H247568 10.771 11.223 0.753 -0.5409 -1.2685 0.4635 30332TIP3 OH247569 4.467 5.458 0.287 -0.0652 -0.6182 0.3886 30332TIP3 H147570 4.498 5.375 0.251 -0.5061 -1.4175 1.8009 30332TIP3 H247571 4.546 5.510 0.299 0.3076 -1.1546 0.3084 30333TIP3 OH247572 4.682 1.651 1.609 -0.1809 -0.5176 -0.2827 30333TIP3 H147573 4.774 1.667 1.627 0.0667 -1.9665 -0.1660 30333TIP3 H247574 4.640 1.657 1.695 -0.2224 0.1610 -0.3383 30334TIP3 OH247575 5.142 8.064 2.864 0.2529 0.0480 -0.0497 30334TIP3 H147576 5.140 8.047 2.770 0.7641 1.7090 -0.4042 30334TIP3 H247577 5.230 8.040 2.891 0.1226 -0.3799 -0.0032 30335TIP3 OH247578 5.373 7.720 1.953 0.0980 0.0564 0.2090 30335TIP3 H147579 5.379 7.803 1.906 1.1515 -0.6925 -1.0381 30335TIP3 H247580 5.333 7.659 1.891 -0.5827 -0.4115 1.0812 30336TIP3 OH247581 4.747 10.559 1.755 0.5665 0.3670 -0.2599 30336TIP3 H147582 4.819 10.498 1.736 0.5371 -0.0449 0.8835 30336TIP3 H247583 4.775 10.605 1.834 -0.8658 -0.5877 0.8630 30337TIP3 OH247584 10.186 2.235 0.997 -0.1124 -0.0979 0.3353 30337TIP3 H147585 10.154 2.300 1.058 -0.7146 0.4219 -0.5156 30337TIP3 H247586 10.279 2.253 0.988 0.3352 -1.1573 2.2611 30338TIP3 OH247587 1.188 6.917 4.029 -0.0768 0.1757 -0.5504 30338TIP3 H147588 1.101 6.879 4.023 -0.6706 1.5010 -0.5277 30338TIP3 H247589 1.176 7.009 4.008 1.3099 0.4011 -0.4573 30339TIP3 OH247590 2.101 1.672 3.180 -0.1380 0.6292 0.0873 30339TIP3 H147591 2.167 1.639 3.117 0.1780 -0.4259 0.9362 30339TIP3 H247592 2.140 1.751 3.216 1.2809 -0.6480 1.4974 30340TIP3 OH247593 1.925 6.093 1.706 0.2049 -0.4758 -0.2518 30340TIP3 H147594 2.010 6.068 1.742 0.5793 0.0678 -0.7320 30340TIP3 H247595 1.943 6.173 1.656 -0.6255 -0.2410 -0.1959 30341TIP3 OH247596 9.737 6.384 0.499 0.2739 -0.5233 0.1895 30341TIP3 H147597 9.818 6.435 0.496 1.4221 -2.2537 -1.9378 30341TIP3 H247598 9.667 6.449 0.500 1.6705 1.0324 1.1957 30342TIP3 OH247599 5.592 0.601 3.910 0.1560 0.0185 0.1494 30342TIP3 H147600 5.686 0.587 3.905 0.0916 -0.2917 -0.2140 30342TIP3 H247601 5.553 0.519 3.881 -0.2471 1.2238 -3.0671 30343TIP3 OH247602 1.190 6.097 12.884 0.7089 -0.0186 -0.1098 30343TIP3 H147603 1.132 6.091 12.808 -1.4205 1.2508 1.3172 30343TIP3 H247604 1.162 6.024 12.940 -0.1585 1.1121 0.9704 30344TIP3 OH247605 0.832 3.517 0.625 0.2777 -0.0957 0.2345 30344TIP3 H147606 0.872 3.499 0.710 0.0391 -0.3250 0.3009 30344TIP3 H247607 0.797 3.432 0.597 -3.5869 0.7295 1.9376 30345TIP3 OH247608 5.583 10.848 3.419 -0.2201 -0.7948 0.0994 30345TIP3 H147609 5.631 10.796 3.483 -2.5452 -1.3852 1.4764 30345TIP3 H247610 5.498 10.866 3.460 -1.8455 -1.2029 -2.7737 30346TIP3 OH247611 7.571 6.479 13.543 -0.5240 -0.0878 0.8088 30346TIP3 H147612 7.620 6.560 13.553 2.0089 -1.6150 1.5100 30346TIP3 H247613 7.621 6.429 13.478 -1.6792 -1.3575 0.8627 30347TIP3 OH247614 8.632 8.287 12.305 -0.2393 0.1675 0.2502 30347TIP3 H147615 8.540 8.280 12.333 0.2089 -2.7283 1.3651 30347TIP3 H247616 8.644 8.213 12.246 0.9934 1.5279 -1.2806 30348TIP3 OH247617 0.110 6.878 10.894 0.2503 0.0496 0.4039 30348TIP3 H147618 0.199 6.891 10.926 0.5766 3.0267 -1.3683 30348TIP3 H247619 0.114 6.795 10.845 2.3442 0.6175 -0.4976 30349TIP3 OH247620 1.473 8.392 0.669 0.3054 -0.2231 -0.2328 30349TIP3 H147621 1.442 8.423 0.584 0.5325 0.9299 0.0799 30349TIP3 H247622 1.415 8.319 0.691 -0.4253 0.1394 -0.8991 30350TIP3 OH247623 8.612 1.877 2.427 0.3442 0.7354 -0.5141 30350TIP3 H147624 8.645 1.827 2.352 -1.9314 0.1371 -1.2127 30350TIP3 H247625 8.649 1.964 2.416 0.1506 0.6419 -2.3245 30351TIP3 OH247626 10.599 0.592 10.294 0.4645 -0.5345 -0.4123 30351TIP3 H147627 10.658 0.624 10.362 -1.7667 1.4223 0.7466 30351TIP3 H247628 10.560 0.513 10.332 1.1225 -0.9427 -0.5524 30352TIP3 OH247629 7.234 5.793 3.597 -0.1598 0.6070 -0.8127 30352TIP3 H147630 7.264 5.757 3.680 -1.0711 1.4012 -0.1106 30352TIP3 H247631 7.143 5.766 3.591 -0.5003 1.7233 -0.8659 30353TIP3 OH247632 4.939 11.308 3.982 0.1395 -0.2329 -0.1396 30353TIP3 H147633 4.997 11.239 4.014 1.5471 1.0840 0.2732 30353TIP3 H247634 4.909 11.354 4.061 -0.4301 -0.0990 -0.4273 30354TIP3 OH247635 7.177 2.433 3.582 0.2311 -0.0364 0.6411 30354TIP3 H147636 7.129 2.463 3.659 1.3779 -0.4392 1.5503 30354TIP3 H247637 7.204 2.344 3.604 0.6812 -0.1164 -0.1828 30355TIP3 OH247638 4.018 10.397 1.603 0.2585 0.5323 0.4764 30355TIP3 H147639 4.057 10.310 1.615 2.2764 1.1848 -0.9396 30355TIP3 H247640 3.936 10.393 1.653 0.7022 -1.8884 1.1449 30356TIP3 OH247641 7.275 5.912 2.182 0.2607 -0.1579 0.6363 30356TIP3 H147642 7.314 5.997 2.159 -0.5782 -0.0200 -0.3803 30356TIP3 H247643 7.330 5.848 2.136 0.2940 -0.0892 0.5781 30357TIP3 OH247644 6.783 5.319 9.380 0.2983 -0.0520 -0.3905 30357TIP3 H147645 6.707 5.299 9.325 0.1379 2.2380 -1.1045 30357TIP3 H247646 6.805 5.410 9.358 3.5451 -0.7748 -0.5408 30358TIP3 OH247647 1.029 9.260 12.737 -0.2819 -0.0572 0.2824 30358TIP3 H147648 0.991 9.221 12.816 -2.5850 0.8312 -0.3163 30358TIP3 H247649 0.971 9.232 12.666 0.4507 1.0022 -0.7730 30359TIP3 OH247650 10.328 6.482 11.187 -0.1995 -0.0616 0.0042 30359TIP3 H147651 10.352 6.445 11.102 1.2484 -0.1898 0.4500 30359TIP3 H247652 10.236 6.458 11.198 -0.0284 -1.2420 -0.8999 30360TIP3 OH247653 9.194 8.279 2.138 -0.1256 0.1765 0.0355 30360TIP3 H147654 9.274 8.299 2.187 0.7156 -1.1921 -0.6968 30360TIP3 H247655 9.213 8.308 2.049 0.1331 -1.4380 -0.4595 30361TIP3 OH247656 7.878 4.579 12.347 -0.1250 0.4208 0.2905 30361TIP3 H147657 7.893 4.668 12.317 1.4454 -0.0321 -0.3395 30361TIP3 H247658 7.940 4.567 12.419 0.2140 -0.4048 -0.1265 30362TIP3 OH247659 7.904 1.460 3.637 -0.4677 0.1934 -0.2887 30362TIP3 H147660 7.919 1.554 3.633 0.8842 -0.0496 -2.3312 30362TIP3 H247661 7.836 1.444 3.572 -2.3371 -0.0247 1.6266 30363TIP3 OH247662 8.408 3.512 12.640 -0.4627 -0.1835 -0.0971 30363TIP3 H147663 8.342 3.476 12.582 0.4891 -0.3517 -1.1142 30363TIP3 H247664 8.363 3.525 12.724 -1.9167 0.2569 -0.9217 30364TIP3 OH247665 4.989 2.497 3.403 -0.1054 -0.1340 -0.2541 30364TIP3 H147666 4.905 2.466 3.369 -1.1858 -0.4170 2.4138 30364TIP3 H247667 5.037 2.418 3.426 -0.6547 0.0294 1.5968 30365TIP3 OH247668 9.322 8.897 3.868 -0.0050 0.2192 -0.0034 30365TIP3 H147669 9.324 8.811 3.825 -0.3095 0.5872 -0.7720 30365TIP3 H247670 9.408 8.905 3.909 -0.2413 -0.7770 0.7259 30366TIP3 OH247671 10.639 4.819 3.772 -0.3706 -0.0097 0.1801 30366TIP3 H147672 10.725 4.840 3.735 -0.7581 1.4393 0.0787 30366TIP3 H247673 10.608 4.746 3.719 -0.5613 1.5027 -1.8715 30367TIP3 OH247674 5.483 7.592 2.663 0.1861 0.1205 -0.6373 30367TIP3 H147675 5.547 7.523 2.649 0.0971 -0.0632 -0.1690 30367TIP3 H247676 5.445 7.573 2.749 -0.0291 0.5992 -0.6190 30368TIP3 OH247677 0.728 11.275 1.523 0.3798 -0.0875 0.3142 30368TIP3 H147678 0.706 11.232 1.606 0.1965 -1.1057 -0.2464 30368TIP3 H247679 0.661 11.343 1.513 0.6414 0.3129 1.1846 30369TIP3 OH247680 7.356 7.260 11.890 -0.0572 0.0263 -0.0313 30369TIP3 H147681 7.334 7.341 11.845 0.7907 0.4960 0.3906 30369TIP3 H247682 7.451 7.261 11.898 0.1263 -1.7196 -1.3357 30370TIP3 OH247683 7.599 0.442 11.357 -0.3735 -0.1471 -0.7080 30370TIP3 H147684 7.517 0.455 11.404 -0.0825 0.7676 -0.4312 30370TIP3 H247685 7.579 0.465 11.267 0.0311 2.0156 -0.3003 30371TIP3 OH247686 7.385 7.993 0.543 0.2681 0.3271 -0.4712 30371TIP3 H147687 7.462 8.042 0.568 -0.1296 0.9930 -0.5285 30371TIP3 H247688 7.357 8.031 0.459 -1.9134 2.2414 1.0047 30372TIP3 OH247689 6.278 1.811 0.334 -0.1127 -0.6090 0.0556 30372TIP3 H147690 6.203 1.868 0.346 -0.0297 -0.5218 0.1606 30372TIP3 H247691 6.319 1.841 0.253 1.1072 0.8093 1.1445 30373TIP3 OH247692 5.131 10.684 12.881 0.0791 0.1966 0.0504 30373TIP3 H147693 5.202 10.702 12.819 -0.1740 -0.5769 -0.4767 30373TIP3 H247694 5.052 10.711 12.835 0.0182 1.0725 0.6478 30374TIP3 OH247695 10.051 6.396 11.295 -0.3095 0.0436 -0.2073 30374TIP3 H147696 10.095 6.417 11.377 -1.6405 0.5395 0.4180 30374TIP3 H247697 10.022 6.305 11.306 -1.3193 0.4034 0.3013 30375TIP3 OH247698 10.057 4.008 2.092 -0.1715 0.6698 -0.1023 30375TIP3 H147699 10.021 3.919 2.096 -1.0289 1.0531 1.5616 30375TIP3 H247700 9.987 4.060 2.053 -0.9513 1.1445 1.7946 30376TIP3 OH247701 5.370 10.508 4.581 -0.2535 -0.3453 -0.3321 30376TIP3 H147702 5.465 10.503 4.570 -0.3214 -1.9121 -0.4513 30376TIP3 H247703 5.353 10.598 4.608 1.3214 -0.2159 0.2866 30377TIP3 OH247704 5.449 10.189 0.990 0.1739 -0.6281 0.1772 30377TIP3 H147705 5.462 10.270 0.940 -1.2393 -0.3130 0.2643 30377TIP3 H247706 5.537 10.162 1.016 0.7992 0.0725 -1.1122 30378TIP3 OH247707 10.178 4.389 1.255 0.9721 -0.2097 0.2363 30378TIP3 H147708 10.121 4.460 1.284 1.6305 -0.1037 1.3215 30378TIP3 H247709 10.165 4.320 1.319 -1.4991 -2.1097 -2.0877 30379TIP3 OH247710 9.296 3.867 1.402 0.4199 -0.3485 -0.5378 30379TIP3 H147711 9.353 3.836 1.332 -0.3927 -3.2389 -0.0268 30379TIP3 H247712 9.221 3.906 1.356 0.2794 -1.4594 -1.2862 30380TIP3 OH247713 8.922 5.744 0.229 0.4670 -0.3191 0.8256 30380TIP3 H147714 8.861 5.688 0.182 -0.7216 -0.3565 2.3198 30380TIP3 H247715 8.991 5.685 0.258 0.3731 -0.5914 0.5005 30381TIP3 OH247716 8.813 9.624 11.387 -0.2590 -0.5069 -0.0569 30381TIP3 H147717 8.819 9.548 11.445 1.1680 1.1243 2.1079 30381TIP3 H247718 8.822 9.587 11.299 -1.2002 -2.9713 0.7730 30382TIP3 OH247719 4.313 2.825 2.481 -0.0433 0.3028 -0.1552 30382TIP3 H147720 4.387 2.767 2.501 -0.0192 0.0186 -1.0275 30382TIP3 H247721 4.241 2.792 2.534 0.8579 1.6128 2.0445 30383TIP3 OH247722 6.267 10.868 12.462 -0.5798 1.0693 -0.4115 30383TIP3 H147723 6.232 10.871 12.373 0.3901 -2.7898 -1.1113 30383TIP3 H247724 6.360 10.887 12.452 -0.1516 -0.8953 -0.5602 30384TIP3 OH247725 10.778 1.010 4.435 -0.4316 -0.3855 -0.3717 30384TIP3 H147726 10.858 1.054 4.407 -1.8686 1.8936 -1.0826 30384TIP3 H247727 10.803 0.965 4.516 1.3072 1.1053 -0.0286 30385TIP3 OH247728 7.397 6.922 3.285 -0.1105 0.1679 -0.2295 30385TIP3 H147729 7.373 6.890 3.372 1.8458 -1.5132 -0.2239 30385TIP3 H247730 7.474 6.977 3.300 0.6159 -0.6259 -0.9223 30386TIP3 OH247731 5.278 2.785 1.937 -0.0027 0.5359 -0.1557 30386TIP3 H147732 5.315 2.866 1.972 -2.0390 0.9678 1.1628 30386TIP3 H247733 5.300 2.718 2.003 -0.9656 0.6662 0.3092 30387TIP3 OH247734 3.522 8.923 4.684 0.0941 -0.5374 -0.3557 30387TIP3 H147735 3.532 8.883 4.597 0.2545 -0.7224 -0.2521 30387TIP3 H247736 3.598 8.980 4.693 0.2928 -0.8300 -0.1695 30388TIP3 OH247737 10.470 3.857 11.000 0.1052 0.3938 0.3675 30388TIP3 H147738 10.451 3.945 10.967 0.2300 1.0392 1.9275 30388TIP3 H247739 10.416 3.799 10.946 0.0236 1.4171 -0.6934 30389TIP3 OH247740 8.818 9.418 9.898 0.3873 -0.5776 -0.3681 30389TIP3 H147741 8.911 9.422 9.877 0.5928 1.5570 0.7052 30389TIP3 H247742 8.788 9.508 9.893 -1.0692 -0.8814 1.6280 30390TIP3 OH247743 1.876 0.288 0.538 -0.2468 0.0828 -0.2606 30390TIP3 H147744 1.864 0.223 0.607 -0.2281 -1.0760 -1.3139 30390TIP3 H247745 1.790 0.297 0.499 -0.4697 1.4417 0.4915 30391TIP3 OH247746 4.277 5.253 5.237 -0.1600 0.3414 -0.0616 30391TIP3 H147747 4.201 5.199 5.261 0.3498 -0.0837 0.6386 30391TIP3 H247748 4.306 5.292 5.319 -0.1357 1.1980 -0.4655 30392TIP3 OH247749 6.071 7.978 12.632 0.1528 0.8477 0.0871 30392TIP3 H147750 6.055 8.065 12.671 0.0972 2.2956 -2.8845 30392TIP3 H247751 6.161 7.981 12.602 -0.2866 0.4651 -1.3513 30393TIP3 OH247752 2.749 7.564 2.249 -0.0779 -0.0046 -0.3346 30393TIP3 H147753 2.760 7.659 2.244 1.5202 -0.0007 1.6881 30393TIP3 H247754 2.656 7.551 2.270 -0.3859 1.0671 -0.9698 30394TIP3 OH247755 9.933 10.995 3.618 0.3816 0.4039 0.0907 30394TIP3 H147756 10.024 10.977 3.640 1.1033 1.5056 -1.7258 30394TIP3 H247757 9.926 11.090 3.618 -0.0276 0.4470 -2.2498 30395TIP3 OH247758 4.571 7.112 2.245 0.1573 0.2579 0.0355 30395TIP3 H147759 4.643 7.105 2.308 0.9533 -0.0795 -0.8867 30395TIP3 H247760 4.552 7.021 2.221 0.1184 0.4016 -0.4898 30396TIP3 OH247761 2.721 1.932 3.859 0.7947 -0.4309 0.5309 30396TIP3 H147762 2.640 1.956 3.904 0.9314 0.7948 0.1646 30396TIP3 H247763 2.707 1.842 3.830 -0.6538 -0.0701 0.0333 30397TIP3 OH247764 6.978 8.205 10.948 0.1985 -0.7308 -0.2176 30397TIP3 H147765 6.941 8.241 10.868 -0.3233 -1.9113 -0.5305 30397TIP3 H247766 7.066 8.242 10.952 -0.2503 0.4195 -0.5961 30398TIP3 OH247767 7.794 4.017 2.279 -0.4537 -0.4778 -0.8406 30398TIP3 H147768 7.793 3.991 2.187 -0.6265 -0.0966 -0.9479 30398TIP3 H247769 7.858 4.089 2.283 0.1827 -1.0419 -0.5096 30399TIP3 OH247770 1.209 0.869 12.174 0.0311 0.4051 0.0522 30399TIP3 H147771 1.175 0.812 12.104 0.5827 0.0844 0.0435 30399TIP3 H247772 1.131 0.912 12.209 -0.7410 -1.8658 1.4167 30400TIP3 OH247773 2.487 10.582 11.489 0.6955 -0.3072 -0.0210 30400TIP3 H147774 2.445 10.510 11.442 1.3046 -0.8244 0.2173 30400TIP3 H247775 2.437 10.591 11.570 1.2003 -1.0939 0.3811 30401TIP3 OH247776 5.685 3.148 11.655 0.0122 0.1358 0.1732 30401TIP3 H147777 5.723 3.094 11.586 0.0182 1.9259 -1.3261 30401TIP3 H247778 5.759 3.194 11.694 -0.2502 1.3745 -0.7151 30402TIP3 OH247779 9.847 7.154 4.352 -0.5778 -0.2513 0.3225 30402TIP3 H147780 9.835 7.235 4.303 0.1648 -0.2195 0.1853 30402TIP3 H247781 9.759 7.115 4.357 -0.9149 0.4911 0.2768 30403TIP3 OH247782 4.438 9.247 2.692 -0.0265 -0.4648 -0.5726 30403TIP3 H147783 4.482 9.290 2.765 1.8244 -0.5582 -1.5577 30403TIP3 H247784 4.345 9.262 2.707 0.4457 2.7390 -0.1337 30404TIP3 OH247785 3.184 0.394 2.683 0.3527 0.2311 0.0333 30404TIP3 H147786 3.103 0.382 2.732 0.3032 2.2540 0.5277 30404TIP3 H247787 3.157 0.397 2.592 0.1465 -1.0361 0.0283 30405TIP3 OH247788 4.714 3.351 0.808 0.3712 -0.1942 -0.0670 30405TIP3 H147789 4.774 3.375 0.738 -1.2260 -0.0837 -1.4376 30405TIP3 H247790 4.644 3.415 0.803 -0.9633 -1.5803 0.0727 30406TIP3 OH247791 9.133 1.440 10.461 -0.2460 -0.5400 0.3915 30406TIP3 H147792 9.160 1.481 10.543 -1.1358 -0.7793 0.8159 30406TIP3 H247793 9.159 1.502 10.393 2.2990 -1.1881 0.6557 30407TIP3 OH247794 6.976 5.858 10.981 -0.2474 0.2032 0.0392 30407TIP3 H147795 7.021 5.804 11.047 -2.4906 -0.1594 1.3736 30407TIP3 H247796 6.961 5.798 10.908 0.2956 -0.0135 0.0974 30408TIP3 OH247797 1.579 3.055 2.334 -0.2162 0.5680 -0.1759 30408TIP3 H147798 1.643 3.092 2.273 -1.1473 -0.0627 -1.5909 30408TIP3 H247799 1.620 2.974 2.365 -0.0796 0.4559 -0.6358 30409TIP3 OH247800 9.744 5.687 3.150 0.5230 0.1435 0.0740 30409TIP3 H147801 9.684 5.626 3.108 0.5286 0.2530 -0.0997 30409TIP3 H247802 9.797 5.634 3.209 -2.7658 0.5949 3.8459 30410TIP3 OH247803 11.091 11.348 4.071 0.1560 0.9149 -0.1931 30410TIP3 H147804 11.067 11.344 4.163 1.6137 1.7990 0.2629 30410TIP3 H247805 11.035 11.284 4.028 0.5160 -0.6304 1.5373 30411TIP3 OH247806 6.309 5.402 3.515 -0.1402 0.8212 -0.1937 30411TIP3 H147807 6.302 5.312 3.482 0.1853 0.5900 0.3457 30411TIP3 H247808 6.348 5.392 3.602 -0.0334 1.4942 -0.1621 30412TIP3 OH247809 3.608 1.600 2.527 -0.1829 -0.1290 0.0572 30412TIP3 H147810 3.547 1.538 2.487 -0.3425 -0.1976 0.4044 30412TIP3 H247811 3.637 1.655 2.454 -0.9648 0.1636 -0.0423 30413TIP3 OH247812 5.123 1.187 11.037 0.1078 0.2817 -0.0606 30413TIP3 H147813 5.118 1.208 10.944 0.4449 1.1410 0.1050 30413TIP3 H247814 5.213 1.211 11.062 -0.6175 2.1630 0.9637 30414TIP3 OH247815 7.995 0.516 13.525 0.3035 -0.5090 0.6827 30414TIP3 H147816 7.955 0.431 13.511 -0.3304 -0.5779 2.6365 30414TIP3 H247817 8.079 0.497 13.567 0.4791 -0.1880 0.4848 30415TIP3 OH247818 10.755 4.293 0.648 -0.3508 0.3386 -0.2914 30415TIP3 H147819 10.763 4.383 0.617 0.0368 0.8401 1.2069 30415TIP3 H247820 10.702 4.298 0.727 1.0012 -0.5190 0.7184 30416TIP3 OH247821 2.262 8.123 5.318 0.4188 0.3050 -0.6170 30416TIP3 H147822 2.241 8.049 5.262 -0.8218 0.6296 -0.6122 30416TIP3 H247823 2.275 8.085 5.405 1.7175 -0.1221 -0.9785 30417TIP3 OH247824 7.911 2.528 2.308 0.1241 -0.2385 -0.0328 30417TIP3 H147825 7.846 2.545 2.240 0.4827 -0.7007 -0.4912 30417TIP3 H247826 7.983 2.588 2.289 -0.7745 1.3855 1.3621 30418TIP3 OH247827 8.603 11.285 13.145 -0.0546 0.1185 -0.3027 30418TIP3 H147828 8.547 11.347 13.098 -1.4724 -2.1875 -1.8529 30418TIP3 H247829 8.691 11.321 13.135 -0.7390 1.5673 -1.6714 30419TIP3 OH247830 3.742 7.776 0.981 -0.1462 -0.1171 0.3568 30419TIP3 H147831 3.805 7.845 1.001 -0.2493 -0.2454 1.1937 30419TIP3 H247832 3.664 7.800 1.031 -1.5657 1.2080 -2.3510 30420TIP3 OH247833 7.078 2.596 0.402 0.1397 -0.1394 -0.8137 30420TIP3 H147834 7.153 2.655 0.396 0.1069 0.0475 0.3764 30420TIP3 H247835 7.113 2.517 0.442 -0.3815 0.1557 0.2782 30421TIP3 OH247836 8.795 4.040 0.392 -0.4094 0.1687 -0.5759 30421TIP3 H147837 8.802 3.952 0.355 1.9343 -0.6310 1.5006 30421TIP3 H247838 8.754 4.027 0.477 -2.1687 1.4516 -1.1746 30422TIP3 OH247839 1.915 5.516 12.525 -0.7415 -0.3337 0.8108 30422TIP3 H147840 1.937 5.533 12.616 0.4894 0.7126 0.3580 30422TIP3 H247841 1.997 5.530 12.478 -1.5891 0.2298 -0.5709 30423TIP3 OH247842 6.649 8.557 9.312 -0.2901 -0.5729 -0.3572 30423TIP3 H147843 6.603 8.518 9.387 -1.6248 0.0303 -0.8299 30423TIP3 H247844 6.609 8.643 9.300 0.7447 -0.1565 -1.0160 30424TIP3 OH247845 7.835 11.509 1.773 -0.1504 0.2732 -0.1536 30424TIP3 H147846 7.758 11.455 1.757 0.8061 -0.9937 -0.7000 30424TIP3 H247847 7.878 11.515 1.688 0.4712 0.7461 0.1864 30425TIP3 OH247848 0.087 2.845 13.134 0.2938 0.1640 0.4434 30425TIP3 H147849 0.031 2.902 13.081 -0.3300 -1.5304 -0.7929 30425TIP3 H247850 0.169 2.840 13.084 0.1788 -0.3859 0.3103 30426TIP3 OH247851 3.871 0.644 11.132 0.6188 0.3865 -0.0198 30426TIP3 H147852 3.811 0.578 11.096 1.0950 0.2626 -0.6132 30426TIP3 H247853 3.817 0.696 11.191 -0.3173 0.8365 -1.2118 30427TIP3 OH247854 2.791 7.670 4.210 -0.2008 -0.4458 0.3325 30427TIP3 H147855 2.832 7.602 4.263 -1.5462 -0.4431 1.4407 30427TIP3 H247856 2.814 7.648 4.120 -1.6177 -3.1387 0.5098 30428TIP3 OH247857 11.013 6.457 13.053 0.2221 0.5894 -0.4683 30428TIP3 H147858 11.061 6.445 12.971 0.6984 -1.2984 0.0365 30428TIP3 H247859 11.029 6.548 13.077 1.6631 0.6429 -1.4966 30429TIP3 OH247860 7.736 4.492 0.177 0.1069 0.1198 0.7686 30429TIP3 H147861 7.657 4.438 0.179 -0.4185 0.8417 0.1957 30429TIP3 H247862 7.778 4.470 0.094 -0.1405 0.6230 0.5048 30430TIP3 OH247863 1.453 4.843 2.143 -0.2249 0.2705 -0.3795 30430TIP3 H147864 1.499 4.875 2.220 1.2492 -0.5036 -0.9125 30430TIP3 H247865 1.444 4.920 2.087 0.1078 0.4934 -0.1305 30431TIP3 OH247866 0.024 6.318 3.786 -0.0790 0.0994 -0.9002 30431TIP3 H147867 -0.007 6.293 3.873 3.0023 1.0028 0.6049 30431TIP3 H247868 0.038 6.235 3.741 -1.5012 -0.3854 -0.4943 30432TIP3 OH247869 7.866 0.913 1.537 0.0798 -0.0104 -0.5386 30432TIP3 H147870 7.820 0.947 1.460 -1.8789 -1.1790 0.0289 30432TIP3 H247871 7.930 0.851 1.501 -0.5157 -0.2210 -1.2733 30433TIP3 OH247872 9.750 10.502 11.680 -0.1176 0.2009 0.0503 30433TIP3 H147873 9.752 10.466 11.769 -0.9425 1.3148 0.5475 30433TIP3 H247874 9.694 10.443 11.631 -0.2814 -0.0017 0.4784 30434TIP3 OH247875 10.874 0.699 1.818 -0.2145 -0.2936 -0.1020 30434TIP3 H147876 10.939 0.628 1.816 -0.1585 -0.2973 1.0991 30434TIP3 H247877 10.867 0.723 1.910 -1.9605 -0.3255 -0.1782 30435TIP3 OH247878 3.699 5.624 3.114 0.2461 0.3267 -0.2695 30435TIP3 H147879 3.673 5.598 3.202 0.5110 2.4388 0.4821 30435TIP3 H247880 3.663 5.555 3.057 0.8618 -1.5809 1.5127 30436TIP3 OH247881 7.458 11.578 10.330 0.0358 0.3512 -0.1621 30436TIP3 H147882 7.414 11.586 10.245 -1.2324 -0.6175 0.3682 30436TIP3 H247883 7.397 11.615 10.393 1.5231 2.3010 0.2302 30437TIP3 OH247884 1.183 9.550 11.525 0.0177 0.0478 -0.3836 30437TIP3 H147885 1.089 9.564 11.524 0.0905 0.6092 0.5393 30437TIP3 H247886 1.216 9.600 11.450 -0.3361 0.3710 -0.3201 30438TIP3 OH247887 8.619 10.252 8.960 -0.2779 0.0131 0.6154 30438TIP3 H147888 8.709 10.278 8.940 -1.3621 3.4963 -0.6487 30438TIP3 H247889 8.591 10.314 9.028 -2.2529 0.3408 -0.4142 30439TIP3 OH247890 0.380 6.568 4.895 -0.1672 -0.9206 0.0029 30439TIP3 H147891 0.383 6.590 4.988 0.3960 -0.4112 -0.1252 30439TIP3 H247892 0.409 6.477 4.890 -2.1054 -1.6239 0.5051 30440TIP3 OH247893 5.489 8.871 10.619 -0.2401 0.2087 -0.2590 30440TIP3 H147894 5.537 8.948 10.649 3.1998 -1.3235 -1.2747 30440TIP3 H247895 5.539 8.797 10.654 -2.7897 -1.6115 -0.2191 30441TIP3 OH247896 3.633 7.347 9.847 -0.9762 0.4490 -0.2776 30441TIP3 H147897 3.552 7.395 9.831 -1.1061 -0.2005 -1.6567 30441TIP3 H247898 3.609 7.282 9.913 -2.1790 -1.1315 -2.1625 30442TIP3 OH247899 9.266 6.195 12.232 -0.1465 -0.5182 -0.3197 30442TIP3 H147900 9.265 6.254 12.156 -1.2384 -2.7851 -2.1949 30442TIP3 H247901 9.358 6.167 12.240 0.2096 0.6885 0.0377 30443TIP3 OH247902 2.518 5.036 4.149 0.3159 0.1451 -0.0122 30443TIP3 H147903 2.450 5.084 4.103 -0.0102 -0.2341 0.0746 30443TIP3 H247904 2.582 5.103 4.175 1.1361 0.2313 -2.0814 30444TIP3 OH247905 8.007 10.198 12.947 -0.3443 -0.0472 0.6067 30444TIP3 H147906 8.042 10.286 12.963 0.8049 -0.5823 1.1522 30444TIP3 H247907 7.934 10.190 13.009 0.1417 0.1885 1.2215 30445TIP3 OH247908 10.600 10.708 0.631 -0.2591 0.1230 -0.5846 30445TIP3 H147909 10.607 10.802 0.620 0.8417 0.2772 1.0561 30445TIP3 H247910 10.677 10.672 0.588 0.2611 0.1408 0.3057 30446TIP3 OH247911 0.411 4.239 2.613 -0.5192 -0.1902 0.7695 30446TIP3 H147912 0.321 4.250 2.581 0.3531 0.6585 -1.5454 30446TIP3 H247913 0.452 4.325 2.601 0.5266 -0.4501 2.1756 30447TIP3 OH247914 10.856 6.769 1.127 0.5311 0.4468 -0.4908 30447TIP3 H147915 10.863 6.847 1.072 1.0034 1.0292 0.3706 30447TIP3 H247916 10.763 6.766 1.153 0.8518 1.8139 0.9772 30448TIP3 OH247917 2.205 0.040 0.476 0.0201 -0.4904 -0.4650 30448TIP3 H147918 2.114 0.023 0.450 -0.0010 -0.4368 -0.4266 30448TIP3 H247919 2.236 -0.044 0.511 -0.1918 -0.3578 0.0408 30449TIP3 OH247920 8.600 8.849 1.372 0.3139 -0.4470 -0.0416 30449TIP3 H147921 8.535 8.778 1.369 0.3323 -0.4668 0.0461 30449TIP3 H247922 8.550 8.926 1.399 0.9120 -1.1291 3.4737 30450TIP3 OH247923 6.305 7.325 3.097 0.4123 0.2544 0.3590 30450TIP3 H147924 6.301 7.384 3.173 -0.7390 1.2267 -0.4168 30450TIP3 H247925 6.396 7.328 3.068 0.0960 2.8911 -0.5779 30451TIP3 OH247926 3.813 4.257 4.764 -0.3301 0.4341 -0.4778 30451TIP3 H147927 3.786 4.201 4.691 -1.5647 0.1592 0.1639 30451TIP3 H247928 3.731 4.282 4.807 0.2710 1.8177 -0.0702 30452TIP3 OH247929 7.376 2.616 9.788 0.0346 0.2260 -0.3208 30452TIP3 H147930 7.443 2.636 9.723 -0.6954 1.5495 -0.6941 30452TIP3 H247931 7.423 2.572 9.859 1.5828 2.3424 0.0674 30453TIP3 OH247932 10.280 6.372 12.879 0.2663 0.3993 0.4662 30453TIP3 H147933 10.219 6.354 12.951 -1.2350 -1.2065 -1.0947 30453TIP3 H247934 10.310 6.286 12.851 3.5793 1.1421 1.3300 30454TIP3 OH247935 1.754 6.642 4.795 0.4022 0.2718 0.5952 30454TIP3 H147936 1.808 6.658 4.873 0.8442 -2.1837 0.8571 30454TIP3 H247937 1.724 6.552 4.804 -2.4645 1.0206 -0.3717 30455TIP3 OH247938 1.846 3.131 9.470 -0.1066 0.1289 -0.1654 30455TIP3 H147939 1.772 3.077 9.497 0.6356 -1.1226 -0.5443 30455TIP3 H247940 1.827 3.156 9.380 -0.2131 0.0815 -0.1553 30456TIP3 OH247941 8.122 6.951 0.757 -0.3276 0.9920 -0.8506 30456TIP3 H147942 8.189 7.018 0.772 0.0349 0.9361 -2.1275 30456TIP3 H247943 8.150 6.906 0.677 1.5948 -3.3493 1.8669 30457TIP3 OH247944 1.564 10.135 0.083 -0.0699 -0.2069 -0.2302 30457TIP3 H147945 1.649 10.103 0.052 0.2704 -0.3497 0.8183 30457TIP3 H247946 1.586 10.202 0.148 -0.7696 0.0058 -0.2016 30458TIP3 OH247947 9.173 4.046 11.820 -0.0194 0.4327 -0.0808 30458TIP3 H147948 9.268 4.034 11.831 -0.2156 -0.9154 0.4266 30458TIP3 H247949 9.160 4.141 11.822 1.2998 0.6322 -0.0009 30459TIP3 OH247950 8.080 4.445 8.930 -0.7937 0.3560 -0.2435 30459TIP3 H147951 8.122 4.505 8.868 -0.7742 -1.0345 -1.6448 30459TIP3 H247952 8.030 4.502 8.989 -1.6666 1.6959 -2.1854 30460TIP3 OH247953 8.848 4.908 10.137 0.2323 -0.1385 -0.0676 30460TIP3 H147954 8.757 4.907 10.167 0.5848 -0.6719 1.0065 30460TIP3 H247955 8.869 4.816 10.121 0.0758 0.1055 -1.9894 30461TIP3 OH247956 10.377 0.964 12.846 0.3458 0.2606 0.1021 30461TIP3 H147957 10.313 0.916 12.900 -0.6003 1.4907 0.1075 30461TIP3 H247958 10.327 0.989 12.768 0.4543 2.2454 0.6194 30462TIP3 OH247959 3.633 5.323 0.608 0.2015 0.5396 -0.7722 30462TIP3 H147960 3.630 5.296 0.700 -2.5000 1.0060 -0.6357 30462TIP3 H247961 3.684 5.255 0.565 -0.3753 -0.9199 0.7377 30463TIP3 OH247962 6.602 11.304 13.358 -0.0705 -0.0331 -0.6300 30463TIP3 H147963 6.544 11.260 13.296 0.4629 0.5619 -1.5680 30463TIP3 H247964 6.678 11.330 13.307 0.3500 0.5433 0.2563 30464TIP3 OH247965 8.814 9.004 3.107 -0.1018 0.0500 -0.0612 30464TIP3 H147966 8.754 8.938 3.140 2.7706 -1.8532 1.7927 30464TIP3 H247967 8.841 8.972 3.021 0.2101 -0.4362 0.2193 30465TIP3 OH247968 3.819 7.939 4.799 0.2646 -0.1866 -0.2266 30465TIP3 H147969 3.804 7.862 4.855 0.2154 -0.0646 -0.0730 30465TIP3 H247970 3.818 8.013 4.859 1.1046 -0.1382 -0.2641 30466TIP3 OH247971 2.201 8.620 9.788 0.5410 0.3579 0.4167 30466TIP3 H147972 2.193 8.713 9.807 -0.4049 0.7389 -1.5762 30466TIP3 H247973 2.137 8.578 9.845 0.5273 1.0008 0.8774 30467TIP3 OH247974 8.110 8.474 2.733 0.0213 0.2601 -0.6051 30467TIP3 H147975 8.164 8.461 2.810 -0.4163 1.1043 -0.1451 30467TIP3 H247976 8.076 8.563 2.742 -0.1758 0.3053 -1.6804 30468TIP3 OH247977 2.958 1.151 4.080 0.4957 -0.0921 -0.0528 30468TIP3 H147978 2.954 1.178 3.988 -0.9873 0.7645 0.2304 30468TIP3 H247979 3.024 1.208 4.119 -0.2482 0.8814 -0.1827 30469TIP3 OH247980 0.092 8.221 1.741 0.0811 0.5525 0.4041 30469TIP3 H147981 0.039 8.141 1.742 -0.0146 0.6102 1.5554 30469TIP3 H247982 0.088 8.254 1.831 -0.6628 2.3684 -0.2295 30470TIP3 OH247983 0.860 7.536 2.155 -0.4552 0.5599 0.1925 30470TIP3 H147984 0.899 7.491 2.230 -0.1367 -2.8756 -1.8208 30470TIP3 H247985 0.766 7.520 2.164 -0.4409 0.3645 0.0027 30471TIP3 OH247986 4.312 9.024 13.015 0.1599 0.2788 -0.4624 30471TIP3 H147987 4.365 8.953 12.980 1.6882 0.9687 0.3374 30471TIP3 H247988 4.341 9.031 13.107 -1.9177 0.1507 0.2430 30472TIP3 OH247989 3.996 11.015 0.773 -0.9538 0.2399 -0.5979 30472TIP3 H147990 3.918 11.067 0.792 -0.8288 0.5580 -0.9494 30472TIP3 H247991 4.022 11.041 0.685 0.7899 1.7456 0.2974 30473TIP3 OH247992 4.929 8.459 9.580 0.3881 0.2859 0.0171 30473TIP3 H147993 5.011 8.474 9.627 -0.6653 0.0171 2.0988 30473TIP3 H247994 4.883 8.394 9.634 -0.9448 -0.0061 -1.4086 30474TIP3 OH247995 6.811 6.482 12.665 0.1302 0.3942 0.4875 30474TIP3 H147996 6.759 6.552 12.626 -1.0396 -0.2168 0.8966 30474TIP3 H247997 6.747 6.428 12.713 1.2673 0.1501 1.8078 30475TIP3 OH247998 2.816 2.578 3.944 0.5907 -0.1446 0.6270 30475TIP3 H147999 2.781 2.665 3.964 0.5013 0.0046 -0.1703 30475TIP3 H248000 2.766 2.520 4.001 0.1917 0.2548 0.6946 30476TIP3 OH248001 3.588 4.607 3.505 -0.0655 0.3196 0.6552 30476TIP3 H148002 3.511 4.575 3.552 0.1969 0.2943 1.0796 30476TIP3 H248003 3.645 4.643 3.574 0.2372 0.4685 0.3327 30477TIP3 OH248004 2.238 7.626 11.396 0.3188 0.3819 -0.0574 30477TIP3 H148005 2.309 7.654 11.453 1.3712 0.9170 -1.5744 30477TIP3 H248006 2.205 7.707 11.357 -1.0232 0.1219 0.4868 30478TIP3 OH248007 9.660 8.199 1.812 -0.2297 0.7426 -0.1890 30478TIP3 H148008 9.641 8.163 1.898 -0.9469 0.6568 -0.3734 30478TIP3 H248009 9.608 8.146 1.751 0.7854 0.3624 -0.7527 30479TIP3 OH248010 6.709 4.258 11.345 -0.1447 0.5396 0.1418 30479TIP3 H148011 6.665 4.297 11.421 -2.3628 5.0814 -2.9783 30479TIP3 H248012 6.798 4.293 11.348 0.0344 0.0306 1.0202 30480TIP3 OH248013 6.589 5.820 11.299 -0.7787 -0.6892 0.1851 30480TIP3 H148014 6.680 5.793 11.284 -0.5222 1.3235 -2.5627 30480TIP3 H248015 6.588 5.846 11.391 0.5093 -3.7555 1.2070 30481TIP3 OH248016 9.718 6.138 2.051 -0.1193 0.1038 -0.4128 30481TIP3 H148017 9.627 6.114 2.037 -0.0790 0.1560 -0.7747 30481TIP3 H248018 9.721 6.168 2.142 -0.3747 -0.2991 -0.2680 30482TIP3 OH248019 8.962 10.897 4.528 -0.2025 0.3016 -0.4790 30482TIP3 H148020 9.025 10.869 4.594 -1.6106 0.1451 0.8698 30482TIP3 H248021 8.996 10.981 4.496 0.1345 0.7682 1.0192 30483TIP3 OH248022 3.474 4.686 10.840 -0.2456 -0.2899 0.0814 30483TIP3 H148023 3.403 4.713 10.898 1.0641 2.1251 0.6888 30483TIP3 H248024 3.553 4.700 10.891 0.8571 0.4263 -1.7356 30484TIP3 OH248025 7.480 1.867 2.881 -0.0309 0.3219 -0.3689 30484TIP3 H148026 7.560 1.919 2.892 1.9709 -2.7185 0.6074 30484TIP3 H248027 7.484 1.837 2.790 -1.0804 1.6359 -0.8725 30485TIP3 OH248028 2.268 1.324 2.449 0.0313 0.1953 -0.3988 30485TIP3 H148029 2.360 1.315 2.424 0.4659 -0.2031 1.1845 30485TIP3 H248030 2.232 1.385 2.385 1.2154 -0.1645 -1.4658 30486TIP3 OH248031 4.523 8.848 4.792 0.9390 -0.4133 0.2636 30486TIP3 H148032 4.609 8.829 4.830 1.1979 -1.1558 -0.6385 30486TIP3 H248033 4.478 8.763 4.790 0.1937 -0.0365 0.6911 30487TIP3 OH248034 5.819 7.649 3.230 -0.1193 -0.3567 -0.4698 30487TIP3 H148035 5.893 7.701 3.198 0.0631 -0.6782 -0.5777 30487TIP3 H248036 5.844 7.559 3.211 0.0775 -0.5702 0.7546 30488TIP3 OH248037 8.187 4.150 1.218 -0.8671 -0.1394 -0.6641 30488TIP3 H148038 8.235 4.112 1.292 -0.3759 -0.1673 -0.9958 30488TIP3 H248039 8.236 4.121 1.141 -3.1038 -2.8008 -1.2631 30489TIP3 OH248040 6.546 10.003 11.084 -0.4836 0.5481 -0.1345 30489TIP3 H148041 6.534 9.909 11.101 0.1567 0.5586 0.4228 30489TIP3 H248042 6.459 10.041 11.097 -0.8742 -0.0394 -0.9237 30490TIP3 OH248043 8.640 6.020 3.862 0.2425 0.4228 -0.3838 30490TIP3 H148044 8.554 6.048 3.892 0.5495 2.4428 -1.2377 30490TIP3 H248045 8.691 6.008 3.942 -0.8041 -0.8022 0.1308 30491TIP3 OH248046 6.435 2.375 2.369 -0.4485 0.6080 -0.1443 30491TIP3 H148047 6.436 2.471 2.364 -2.3022 0.6791 -0.1560 30491TIP3 H248048 6.520 2.352 2.406 1.3171 2.0123 -2.9888 30492TIP3 OH248049 11.616 7.123 2.632 -0.3667 -0.8966 -0.3633 30492TIP3 H148050 11.658 7.056 2.577 1.2282 -1.5526 1.5161 30492TIP3 H248051 11.559 7.073 2.691 1.0386 -0.7000 1.2363 30493TIP3 OH248052 4.380 10.293 1.506 -0.0990 0.1809 0.9144 30493TIP3 H148053 4.298 10.339 1.520 0.1405 0.4643 1.4064 30493TIP3 H248054 4.366 10.206 1.543 -0.0997 0.3041 1.2014 30494TIP3 OH248055 7.837 0.124 3.855 0.6763 0.3311 -0.2546 30494TIP3 H148056 7.857 0.087 3.769 0.5555 0.0387 -0.1572 30494TIP3 H248057 7.744 0.106 3.868 0.3545 1.5692 -0.6480 30495TIP3 OH248058 1.523 4.485 12.879 -0.0867 0.3703 0.2893 30495TIP3 H148059 1.556 4.433 12.806 0.3882 3.5081 -1.9298 30495TIP3 H248060 1.436 4.450 12.897 0.2170 -1.1664 -1.0068 30496TIP3 OH248061 5.350 0.074 3.283 -0.1407 0.1776 0.3516 30496TIP3 H148062 5.436 0.064 3.323 0.7784 0.3687 -1.4760 30496TIP3 H248063 5.361 0.146 3.220 -1.0993 -0.9761 -1.2321 30497TIP3 OH248064 5.313 9.186 1.166 0.5276 0.5260 -0.5043 30497TIP3 H148065 5.403 9.155 1.177 0.3801 0.2498 -0.0621 30497TIP3 H248066 5.321 9.281 1.162 0.7616 0.5520 0.3477 30498TIP3 OH248067 5.481 8.382 0.326 0.0113 -0.0730 0.2279 30498TIP3 H148068 5.460 8.293 0.355 0.4311 0.3535 1.9384 30498TIP3 H248069 5.418 8.399 0.255 0.2234 -1.8702 -0.4523 30499TIP3 OH248070 6.357 4.829 3.408 -0.2554 0.4310 -0.3077 30499TIP3 H148071 6.336 4.918 3.437 -2.8397 -0.2438 0.1448 30499TIP3 H248072 6.395 4.788 3.486 -0.1364 0.8085 -0.1621 30500TIP3 OH248073 10.348 9.279 2.636 -0.0121 0.6703 0.0795 30500TIP3 H148074 10.257 9.265 2.610 -0.0568 0.8667 0.1265 30500TIP3 H248075 10.345 9.286 2.731 -0.1646 2.2172 -0.0221 30501TIP3 OH248076 9.016 0.894 2.044 -0.8578 -0.5438 -0.3319 30501TIP3 H148077 8.996 0.988 2.046 -0.3300 -0.3725 -1.8822 30501TIP3 H248078 9.021 0.868 2.136 -0.7283 1.0077 0.1161 30502TIP3 OH248079 9.443 4.052 3.711 0.0037 -0.2028 -0.2631 30502TIP3 H148080 9.351 4.075 3.695 0.0684 -0.1196 -0.5198 30502TIP3 H248081 9.453 3.966 3.671 -0.1755 -0.5812 0.4904 30503TIP3 OH248082 2.003 3.474 4.529 -0.3789 0.6288 0.1072 30503TIP3 H148083 2.018 3.568 4.524 1.3271 0.4367 0.9246 30503TIP3 H248084 2.008 3.453 4.622 2.3008 -0.6726 -0.2521 30504TIP3 OH248085 8.488 6.982 4.905 0.3801 0.2653 -0.0929 30504TIP3 H148086 8.466 6.975 4.998 -1.7820 -2.3123 -0.6928 30504TIP3 H248087 8.431 7.052 4.872 -0.0975 0.0118 0.1953 30505TIP3 OH248088 1.589 5.655 12.146 -0.2301 0.4088 0.0638 30505TIP3 H148089 1.628 5.695 12.224 -0.4504 -0.2662 0.5258 30505TIP3 H248090 1.594 5.561 12.162 -0.2234 0.2623 -0.7676 30506TIP3 OH248091 7.073 0.154 2.846 0.0449 -0.5758 0.4214 30506TIP3 H148092 7.125 0.082 2.881 -0.4939 -0.5565 1.2907 30506TIP3 H248093 7.041 0.201 2.923 0.7139 0.8437 -0.1151 30507TIP3 OH248094 8.309 5.454 10.045 0.0392 0.5093 0.0708 30507TIP3 H148095 8.388 5.504 10.025 0.7444 -0.2611 0.8670 30507TIP3 H248096 8.319 5.373 9.995 -0.2219 0.3762 0.2335 30508TIP3 OH248097 0.294 5.441 13.081 -0.5286 0.3939 -0.3668 30508TIP3 H148098 0.203 5.436 13.109 -0.9556 -2.0761 -1.9260 30508TIP3 H248099 0.319 5.351 13.062 2.1823 1.0325 -0.2904 30509TIP3 OH248100 3.318 5.869 13.145 0.2858 0.3110 0.2393 30509TIP3 H148101 3.340 5.950 13.191 0.1335 1.6435 -1.8666 30509TIP3 H248102 3.237 5.889 13.098 0.4896 -0.9060 -0.6978 30510TIP3 OH248103 11.463 8.187 10.547 0.0134 -0.1492 0.1363 30510TIP3 H148104 11.410 8.169 10.469 -1.3147 1.7336 0.5277 30510TIP3 H248105 11.404 8.173 10.620 1.3673 -2.3046 0.9144 30511TIP3 OH248106 11.572 4.705 4.164 -0.1621 -0.5159 0.5011 30511TIP3 H148107 11.499 4.644 4.155 -0.3371 -0.1311 -0.9777 30511TIP3 H248108 11.535 4.783 4.204 -1.0149 0.3353 -1.7674 30512TIP3 OH248109 5.275 11.380 0.723 0.2297 0.4578 0.1281 30512TIP3 H148110 5.183 11.356 0.715 0.3571 0.3752 -1.3243 30512TIP3 H248111 5.288 11.448 0.658 1.3925 -0.1493 -0.3120 30513TIP3 OH248112 3.245 9.610 11.695 -0.3012 -0.0615 -0.5768 30513TIP3 H148113 3.236 9.657 11.613 1.1001 0.0270 -0.6967 30513TIP3 H248114 3.263 9.677 11.760 -2.9844 0.0664 0.1608 30514TIP3 OH248115 10.078 11.456 1.665 0.3534 0.0311 0.1514 30514TIP3 H148116 9.992 11.496 1.656 0.7882 1.1263 0.6933 30514TIP3 H248117 10.082 11.392 1.594 -0.5437 0.6214 -0.4564 30515TIP3 OH248118 5.086 7.401 1.805 -0.0990 0.6686 -0.3643 30515TIP3 H148119 5.072 7.330 1.742 -0.0765 0.4221 -0.0939 30515TIP3 H248120 5.000 7.416 1.845 0.2869 -0.5580 0.9922 30516TIP3 OH248121 8.860 8.164 2.760 0.0587 -0.4726 -0.5878 30516TIP3 H148122 8.835 8.161 2.667 1.5901 -2.7892 -1.0150 30516TIP3 H248123 8.955 8.162 2.758 0.0934 -1.0992 1.0617 30517TIP3 OH248124 7.251 7.241 0.825 -0.4349 -0.6851 -0.0202 30517TIP3 H148125 7.258 7.147 0.843 1.0376 -0.1479 2.7480 30517TIP3 H248126 7.342 7.271 0.821 -0.8652 1.0214 1.7911 30518TIP3 OH248127 4.029 4.788 2.152 -0.0872 0.3374 -0.5667 30518TIP3 H148128 4.058 4.862 2.206 -1.0180 1.0555 -1.0238 30518TIP3 H248129 3.979 4.829 2.081 -0.0812 -0.6943 -1.1762 30519TIP3 OH248130 8.197 6.620 1.006 0.3665 0.0817 -0.2646 30519TIP3 H148131 8.238 6.598 1.090 2.7171 1.8997 -0.8334 30519TIP3 H248132 8.176 6.713 1.013 -0.8229 -0.0992 -1.1701 30520TIP3 OH248133 8.246 8.347 10.238 0.4407 0.2803 0.4156 30520TIP3 H148134 8.312 8.285 10.207 1.0156 0.0519 2.0118 30520TIP3 H248135 8.164 8.313 10.202 1.0256 -0.1197 -0.5929 30521TIP3 OH248136 1.817 6.004 2.416 0.2795 0.3391 0.4240 30521TIP3 H148137 1.893 6.004 2.474 0.9473 -1.2067 -0.3857 30521TIP3 H248138 1.838 6.068 2.348 0.5335 0.4477 0.6040 30522TIP3 OH248139 6.718 1.821 2.807 0.1563 -0.7281 0.5351 30522TIP3 H148140 6.780 1.836 2.736 1.0773 -0.4024 1.3879 30522TIP3 H248141 6.772 1.807 2.884 -0.7862 -2.3497 0.9654 30523TIP3 OH248142 0.437 3.084 2.399 0.0404 0.4532 -0.1095 30523TIP3 H148143 0.366 3.050 2.344 1.1128 -0.9608 -0.7132 30523TIP3 H248144 0.497 3.125 2.337 1.0631 -0.7934 0.0085 30524TIP3 OH248145 11.437 8.102 4.074 0.5529 0.0054 0.3774 30524TIP3 H148146 11.403 8.176 4.023 1.1317 -0.3262 -0.5082 30524TIP3 H248147 11.390 8.026 4.041 -1.3121 0.1446 2.4692 30525TIP3 OH248148 5.662 10.773 1.092 -0.1229 -0.7413 0.1226 30525TIP3 H148149 5.584 10.729 1.057 -1.4688 1.3232 0.3501 30525TIP3 H248150 5.637 10.801 1.180 0.7883 0.1553 0.1239 30526TIP3 OH248151 8.141 10.939 10.670 0.2674 -0.3924 0.1207 30526TIP3 H148152 8.092 10.989 10.736 2.5781 0.7113 1.0825 30526TIP3 H248153 8.130 10.989 10.589 -0.3069 -0.2518 0.2777 30527TIP3 OH248154 4.820 5.415 3.743 -0.3582 0.6947 0.2345 30527TIP3 H148155 4.842 5.328 3.777 1.4674 -0.1119 -2.6848 30527TIP3 H248156 4.751 5.399 3.680 0.9328 1.0922 -1.3402 30528TIP3 OH248157 4.579 8.520 12.010 -0.3554 -0.6739 -0.0801 30528TIP3 H148158 4.552 8.531 11.919 -1.4361 -1.5778 0.1025 30528TIP3 H248159 4.530 8.444 12.041 -0.5066 -0.0014 1.4576 30529TIP3 OH248160 7.226 5.437 2.807 -0.1987 0.0008 -0.0035 30529TIP3 H148161 7.216 5.532 2.821 -1.4980 -0.2821 1.2490 30529TIP3 H248162 7.229 5.427 2.712 -0.9508 1.2250 -0.1780 30530TIP3 OH248163 0.794 0.700 1.298 0.3538 0.2223 0.3861 30530TIP3 H148164 0.707 0.692 1.338 0.2922 0.2457 0.2596 30530TIP3 H248165 0.786 0.774 1.238 0.2425 -0.2337 -0.1792 30531TIP3 OH248166 0.461 6.699 2.825 0.0476 -0.5386 0.0488 30531TIP3 H148167 0.491 6.791 2.826 -0.1524 -0.4521 1.9769 30531TIP3 H248168 0.388 6.698 2.763 0.4497 0.4703 -0.4667 30532TIP3 OH248169 5.689 8.008 5.122 -0.9183 0.0244 -0.4507 30532TIP3 H148170 5.754 7.943 5.098 -1.3807 -0.5762 -0.1100 30532TIP3 H248171 5.625 8.006 5.051 0.1629 1.6880 -1.5630 30533TIP3 OH248172 7.284 8.956 4.930 -0.2365 0.6318 -0.0270 30533TIP3 H148173 7.232 9.025 4.888 0.7104 1.2388 -0.2192 30533TIP3 H248174 7.293 8.889 4.863 0.9494 1.4323 -0.6967 30534TIP3 OH248175 8.430 5.257 2.890 0.7594 -0.7113 -0.1050 30534TIP3 H148176 8.450 5.264 2.984 0.8743 0.1171 -0.1884 30534TIP3 H248177 8.424 5.347 2.860 0.9405 -0.9764 -0.9494 30535TIP3 OH248178 10.425 8.064 4.752 0.1047 0.7419 -0.0974 30535TIP3 H148179 10.363 8.112 4.698 0.7556 -1.7194 -3.3305 30535TIP3 H248180 10.385 7.977 4.764 2.5734 -0.8099 -1.9909 30536TIP3 OH248181 2.522 5.826 1.197 0.1089 -0.4573 -0.5738 30536TIP3 H148182 2.510 5.870 1.281 0.1896 0.6418 -1.1129 30536TIP3 H248183 2.437 5.832 1.154 0.4012 0.1546 -1.0913 30537TIP3 OH248184 5.057 0.155 3.987 0.0716 -0.3020 -0.1399 30537TIP3 H148185 5.069 0.109 4.070 0.6283 1.8711 1.0664 30537TIP3 H248186 5.131 0.215 3.982 -0.5021 0.3436 -1.7366 30538TIP3 OH248187 2.925 10.048 2.396 0.4081 -0.1204 0.5913 30538TIP3 H148188 2.909 10.070 2.488 -1.2622 3.0617 -0.3133 30538TIP3 H248189 2.838 10.042 2.358 1.0841 0.3968 -1.1200 30539TIP3 OH248190 1.500 3.718 0.807 0.1009 0.7484 -0.0799 30539TIP3 H148191 1.548 3.646 0.766 1.3977 1.5066 0.0280 30539TIP3 H248192 1.532 3.720 0.897 0.0264 1.3998 -0.0576 30540TIP3 OH248193 2.727 4.726 2.943 0.2005 0.1918 -0.3357 30540TIP3 H148194 2.653 4.682 2.985 0.6171 -0.1364 0.0660 30540TIP3 H248195 2.794 4.730 3.011 0.2020 1.3847 -0.3925 30541TIP3 OH248196 3.519 9.975 0.001 -0.3979 -0.0168 -0.7374 30541TIP3 H148197 3.440 10.030 0.001 -0.0961 0.4390 0.2643 30541TIP3 H248198 3.531 9.951 0.093 0.3203 -0.5415 -0.9667 30542TIP3 OH248199 1.793 9.843 0.558 -0.1501 -0.2694 1.0054 30542TIP3 H148200 1.808 9.933 0.587 -0.1820 0.4877 -1.1682 30542TIP3 H248201 1.875 9.818 0.516 -0.3322 -1.0758 1.1170 30543TIP3 OH248202 7.281 5.537 12.984 -0.1845 -0.1388 -0.4413 30543TIP3 H148203 7.317 5.461 12.938 -0.0244 0.0091 -0.5627 30543TIP3 H248204 7.326 5.612 12.945 -1.0080 0.0928 -0.9616 30544TIP3 OH248205 3.895 3.236 3.971 -0.1976 0.0015 -0.1807 30544TIP3 H148206 3.821 3.272 4.020 -0.0141 0.0795 0.0390 30544TIP3 H248207 3.886 3.272 3.883 -0.2805 0.2088 -0.0866 30545TIP3 OH248208 8.274 8.455 0.673 0.3688 0.7181 0.2368 30545TIP3 H148209 8.309 8.387 0.615 0.1433 -0.3670 1.3372 30545TIP3 H248210 8.317 8.439 0.757 -0.0426 1.6469 0.6366 30546TIP3 OH248211 8.391 4.965 4.175 -0.0556 0.4343 -0.2192 30546TIP3 H148212 8.416 5.053 4.202 2.1557 0.0085 -0.7237 30546TIP3 H248213 8.361 4.922 4.255 -1.0232 1.5611 0.0536 30547TIP3 OH248214 4.961 8.194 5.429 -0.1009 -0.1912 -0.0810 30547TIP3 H148215 4.884 8.217 5.378 -0.1638 -1.2531 -0.4884 30547TIP3 H248216 5.029 8.253 5.396 -0.7426 0.8032 0.3352 30548TIP3 OH248217 6.875 7.000 0.839 -0.3158 -0.1750 -0.1670 30548TIP3 H148218 6.963 6.973 0.866 -0.0314 0.4892 -0.4084 30548TIP3 H248219 6.823 6.997 0.919 0.3553 1.1399 0.3435 30549TIP3 OH248220 10.840 8.016 13.310 -0.7648 0.1451 0.2430 30549TIP3 H148221 10.848 8.024 13.405 -0.2746 -0.9654 0.3140 30549TIP3 H248222 10.751 8.046 13.290 -0.7645 0.6764 1.0120 30550TIP3 OH248223 0.404 0.784 11.851 0.2917 0.3560 0.2760 30550TIP3 H148224 0.489 0.821 11.877 0.3090 -0.6259 1.7134 30550TIP3 H248225 0.342 0.819 11.915 0.0424 -0.8043 0.6976 30551TIP3 OH248226 10.840 7.147 1.396 0.0980 0.0364 -0.0776 30551TIP3 H148227 10.887 7.121 1.317 -0.6662 0.1151 -0.5728 30551TIP3 H248228 10.885 7.225 1.427 2.2463 -1.5992 1.2523 30552TIP3 OH248229 7.857 6.322 10.116 -0.1959 0.2374 -0.0919 30552TIP3 H148230 7.772 6.320 10.071 -0.2985 0.0613 0.1125 30552TIP3 H248231 7.917 6.359 10.051 -0.3244 -0.1153 -0.4148 30553TIP3 OH248232 10.421 6.488 1.867 -0.5213 -0.1316 -0.1196 30553TIP3 H148233 10.496 6.430 1.878 -0.2205 0.0621 -1.0919 30553TIP3 H248234 10.401 6.518 1.955 0.1531 -0.6730 0.2262 30554TIP3 OH248235 3.637 0.747 12.165 0.1589 0.2372 0.1325 30554TIP3 H148236 3.561 0.691 12.179 0.5840 0.0238 1.8064 30554TIP3 H248237 3.610 0.833 12.196 0.7376 0.0403 1.2365 30555TIP3 OH248238 11.432 0.559 12.803 -0.4627 -0.1146 0.3715 30555TIP3 H148239 11.421 0.559 12.898 -1.2960 -0.0228 0.2863 30555TIP3 H248240 11.343 0.551 12.769 -0.0824 -1.4278 -0.3998 30556TIP3 OH248241 6.613 5.722 2.916 0.1456 0.6801 0.1897 30556TIP3 H148242 6.612 5.721 2.821 2.2758 -0.5659 0.1057 30556TIP3 H248243 6.658 5.804 2.938 0.0313 0.7674 0.0953 30557TIP3 OH248244 8.834 5.297 2.964 0.0355 0.1174 -0.5292 30557TIP3 H148245 8.916 5.274 3.007 1.1404 3.8611 -0.3283 30557TIP3 H248246 8.842 5.259 2.876 1.2724 -0.8417 -0.0280 30558TIP3 OH248247 7.546 7.336 10.449 0.5849 -0.2818 0.1022 30558TIP3 H148248 7.560 7.336 10.354 1.1128 0.7813 0.1653 30558TIP3 H248249 7.465 7.384 10.462 -0.6991 -2.3155 0.0731 30559TIP3 OH248250 9.169 6.842 4.411 -0.4603 -0.2396 -0.1176 30559TIP3 H148251 9.112 6.919 4.412 -1.3752 -0.8947 0.6772 30559TIP3 H248252 9.154 6.801 4.496 0.7078 -0.8012 -0.1719 30560TIP3 OH248253 10.473 5.588 10.205 0.3656 -0.1607 -0.1535 30560TIP3 H148254 10.493 5.495 10.217 -0.1006 -0.3695 -0.9823 30560TIP3 H248255 10.507 5.609 10.118 -1.0736 0.0096 -0.6929 30561TIP3 OH248256 11.024 10.068 1.405 -0.1483 0.3124 -0.4969 30561TIP3 H148257 11.077 10.147 1.395 0.7573 -0.3772 -1.3567 30561TIP3 H248258 11.053 10.010 1.334 -0.4630 -0.9597 0.3721 30562TIP3 OH248259 1.420 10.191 4.092 -0.2412 0.0496 0.1223 30562TIP3 H148260 1.471 10.167 4.170 -3.1305 -2.1373 1.5295 30562TIP3 H248261 1.330 10.199 4.124 -1.7332 -1.9129 -3.0596 30563TIP3 OH248262 2.244 8.738 10.083 0.3745 -0.6697 -0.0509 30563TIP3 H148263 2.288 8.810 10.129 0.6597 -0.6711 -0.3152 30563TIP3 H248264 2.316 8.684 10.049 0.1648 -0.8109 -0.2745 30564TIP3 OH248265 7.488 5.690 1.580 0.0653 0.5028 0.1997 30564TIP3 H148266 7.574 5.730 1.567 0.2252 0.2980 0.6162 30564TIP3 H248267 7.477 5.632 1.505 0.7115 -0.1968 0.6299 30565TIP3 OH248268 1.964 11.199 4.017 -0.3389 0.0954 0.0911 30565TIP3 H148269 1.936 11.158 4.099 -2.6462 -1.8613 -1.5136 30565TIP3 H248270 1.883 11.235 3.980 0.5599 0.5415 -1.5283 30566TIP3 OH248271 11.026 6.910 11.227 -0.0120 0.1175 0.1450 30566TIP3 H148272 11.077 6.941 11.152 0.9782 0.1529 0.8112 30566TIP3 H248273 11.029 6.982 11.290 -1.8601 0.5777 -0.2261 30567TIP3 OH248274 2.052 7.849 3.869 -0.5110 -0.4810 -0.3678 30567TIP3 H148275 2.107 7.902 3.926 0.0728 -0.9454 -0.4887 30567TIP3 H248276 1.964 7.860 3.904 -0.2123 -0.4594 0.4015 30568TIP3 OH248277 9.212 3.443 4.060 0.2432 0.2060 0.2493 30568TIP3 H148278 9.230 3.526 4.104 0.3936 0.7264 -0.7571 30568TIP3 H248279 9.149 3.465 3.992 -0.1631 -0.6237 0.3470 30569TIP3 OH248280 10.731 2.782 2.422 0.5844 -0.2449 -0.0321 30569TIP3 H148281 10.650 2.786 2.472 0.5076 -0.2219 -0.1582 30569TIP3 H248282 10.753 2.873 2.404 -2.5446 -0.1082 -5.1283 30570TIP3 OH248283 2.994 3.001 9.347 0.5934 0.0585 -0.1595 30570TIP3 H148284 2.987 3.078 9.291 1.2215 -0.8055 -1.4610 30570TIP3 H248285 3.082 2.967 9.331 0.7009 -0.3690 1.1673 30571TIP3 OH248286 3.907 7.332 3.610 -0.2763 0.1006 -0.3741 30571TIP3 H148287 3.915 7.424 3.636 0.7616 -0.0805 -0.0124 30571TIP3 H248288 3.838 7.332 3.544 -1.1461 0.9607 0.4962 30572TIP3 OH248289 1.522 6.631 2.740 -0.4519 0.2161 -0.8296 30572TIP3 H148290 1.605 6.588 2.764 -1.0233 -1.0504 -1.0163 30572TIP3 H248291 1.546 6.722 2.725 0.9714 -0.1807 -1.1583 30573TIP3 OH248292 11.011 5.198 0.989 -0.3440 -0.2333 -0.8458 30573TIP3 H148293 10.971 5.113 0.973 0.9215 -1.6469 2.6124 30573TIP3 H248294 10.961 5.259 0.934 -3.8079 -2.6049 -0.5888 30574TIP3 OH248295 6.316 9.283 4.253 0.6021 0.2493 -0.2609 30574TIP3 H148296 6.334 9.189 4.253 0.7699 0.2452 1.3180 30574TIP3 H248297 6.274 9.299 4.169 -1.0043 -1.5813 0.0982 30575TIP3 OH248298 1.458 9.414 4.304 0.2948 -0.8561 -0.0856 30575TIP3 H148299 1.430 9.420 4.395 2.4920 0.7392 0.5993 30575TIP3 H248300 1.537 9.360 4.306 1.6944 1.0181 -0.5799 30576TIP3 OH248301 1.984 5.825 2.122 -0.5473 -0.5006 -0.2941 30576TIP3 H148302 1.935 5.768 2.182 -0.5783 1.1827 1.3859 30576TIP3 H248303 1.922 5.895 2.099 0.3724 0.4994 0.1472 30577TIP3 OH248304 7.183 3.880 2.521 -0.5018 0.5551 -0.3615 30577TIP3 H148305 7.247 3.846 2.584 1.0229 -0.1025 -2.1800 30577TIP3 H248306 7.171 3.808 2.458 -0.8696 1.6854 -1.6199 30578TIP3 OH248307 4.357 8.130 4.492 0.0304 0.3157 -0.6643 30578TIP3 H148308 4.306 8.207 4.465 -2.6412 -1.3945 -0.9437 30578TIP3 H248309 4.391 8.154 4.578 -1.7372 1.4397 -0.1991 30579TIP3 OH248310 9.273 5.646 0.876 0.0367 -0.0792 -0.7433 30579TIP3 H148311 9.344 5.709 0.862 -1.3380 1.5357 -0.7862 30579TIP3 H248312 9.254 5.612 0.789 -0.6621 1.1271 -1.0861 30580TIP3 OH248313 3.261 0.442 9.761 -0.4827 -0.2524 0.0935 30580TIP3 H148314 3.251 0.447 9.666 0.8450 1.3117 0.0029 30580TIP3 H248315 3.248 0.531 9.792 1.7181 -0.1923 1.0714 30581TIP3 OH248316 9.989 4.418 12.592 -0.3503 0.1491 0.1718 30581TIP3 H148317 9.971 4.460 12.676 -2.1062 -0.4429 0.1335 30581TIP3 H248318 10.024 4.488 12.537 0.4880 0.6215 1.2671 30582TIP3 OH248319 2.129 6.149 1.359 0.2711 -0.4228 0.3004 30582TIP3 H148320 2.166 6.063 1.379 -0.3922 -1.1830 -1.5437 30582TIP3 H248321 2.035 6.140 1.377 0.2680 0.0956 0.5874 30583TIP3 OH248322 8.604 7.695 3.983 -0.4873 0.1052 0.1198 30583TIP3 H148323 8.566 7.608 3.994 -1.3516 0.5179 0.4759 30583TIP3 H248324 8.555 7.750 4.044 -0.5821 1.0304 -0.7820 30584TIP3 OH248325 8.834 2.410 11.831 -0.4178 -0.3854 0.3754 30584TIP3 H148326 8.841 2.494 11.786 0.4775 -0.9667 -0.6046 30584TIP3 H248327 8.758 2.367 11.791 -0.7674 -0.1344 0.7534 30585TIP3 OH248328 9.819 4.193 3.655 -0.5983 -0.2986 0.1273 30585TIP3 H148329 9.902 4.150 3.634 -0.4922 -0.1390 0.2201 30585TIP3 H248330 9.823 4.208 3.749 -1.1632 -1.2023 0.3095 30586TIP3 OH248331 3.598 8.035 4.046 -0.3304 -0.0967 0.1667 30586TIP3 H148332 3.643 8.017 3.964 -1.8356 -0.8049 -0.5424 30586TIP3 H248333 3.642 8.113 4.081 0.1587 0.3804 -1.4331 30587TIP3 OH248334 2.426 8.991 1.460 -0.2726 -0.0926 -0.0950 30587TIP3 H148335 2.444 8.921 1.523 -0.6598 3.1234 4.0548 30587TIP3 H248336 2.511 9.011 1.422 0.7161 -0.0087 2.0196 30588TIP3 OH248337 4.681 3.252 2.900 -0.5423 0.0443 0.0269 30588TIP3 H148338 4.733 3.173 2.888 0.7071 0.9056 -0.4517 30588TIP3 H248339 4.623 3.254 2.824 0.9319 0.6780 -1.1368 30589TIP3 OH248340 4.650 8.503 1.279 -0.4354 0.4017 -0.3526 30589TIP3 H148341 4.735 8.537 1.250 0.1113 1.1634 1.9962 30589TIP3 H248342 4.587 8.568 1.250 -0.3770 -0.4857 -2.7023 30590TIP3 OH248343 2.801 10.399 2.410 -0.2370 -0.1261 -0.2998 30590TIP3 H148344 2.720 10.376 2.457 0.3580 -1.8731 -0.0225 30590TIP3 H248345 2.775 10.404 2.318 -0.6948 -0.5776 -0.2036 30591TIP3 OH248346 0.311 3.331 1.532 -0.0644 -0.0956 -0.9938 30591TIP3 H148347 0.223 3.304 1.558 0.1392 -1.3534 -1.5348 30591TIP3 H248348 0.297 3.414 1.486 -0.8022 0.3862 0.0487 30592TIP3 OH248349 10.794 1.872 11.886 -0.1150 -0.0913 0.8025 30592TIP3 H148350 10.880 1.876 11.844 -0.0257 2.1603 1.0842 30592TIP3 H248351 10.771 1.963 11.903 -2.2150 -0.6811 1.4762 30593TIP3 OH248352 3.458 7.686 2.180 -0.0049 0.4715 0.5428 30593TIP3 H148353 3.540 7.690 2.229 1.2734 0.2071 -1.4950 30593TIP3 H248354 3.448 7.773 2.143 0.1329 0.0898 -0.4132 30594TIP3 OH248355 7.464 8.419 0.464 -0.1329 0.3629 -0.4541 30594TIP3 H148356 7.479 8.510 0.437 -1.3988 0.4544 -0.9476 30594TIP3 H248357 7.425 8.426 0.551 0.1918 0.2619 -0.2978 30595TIP3 OH248358 7.417 7.138 3.650 0.7910 0.2865 0.1541 30595TIP3 H148359 7.365 7.060 3.631 1.8082 -0.1974 -0.7955 30595TIP3 H248360 7.362 7.191 3.707 -1.5351 0.7116 -2.3240 30596TIP3 OH248361 10.467 6.712 1.701 0.4222 0.4203 0.5987 30596TIP3 H148362 10.557 6.696 1.673 -0.1865 -0.8986 -0.7213 30596TIP3 H248363 10.443 6.635 1.751 -0.8251 -0.5712 -1.3846 30597TIP3 OH248364 7.778 5.837 0.371 0.3593 0.0843 0.2432 30597TIP3 H148365 7.718 5.888 0.425 -1.2500 -1.4263 0.0038 30597TIP3 H248366 7.750 5.854 0.281 0.7760 -0.0400 0.0899 30598TIP3 OH248367 6.238 10.554 11.753 -0.2338 -0.2084 0.3520 30598TIP3 H148368 6.293 10.567 11.830 -1.7619 -0.7397 1.5921 30598TIP3 H248369 6.258 10.466 11.723 0.9335 0.2839 -0.3547 30599TIP3 OH248370 4.393 8.441 4.272 0.0589 -0.3951 0.3473 30599TIP3 H148371 4.437 8.428 4.356 -0.2183 -1.1848 0.3775 30599TIP3 H248372 4.303 8.410 4.287 0.1004 -0.8529 -0.3314 30600TIP3 OH248373 0.555 3.900 13.170 0.1310 -0.3274 -0.5997 30600TIP3 H148374 0.546 3.813 13.131 1.7119 -0.4190 -0.8373 30600TIP3 H248375 0.647 3.904 13.197 -0.3604 0.5780 1.0904 30601TIP3 OH248376 7.419 5.504 11.848 0.3817 0.5108 -0.4099 30601TIP3 H148377 7.490 5.568 11.857 -1.3457 2.5534 -0.5461 30601TIP3 H248378 7.378 5.526 11.764 -0.8012 -0.1959 -0.0309 30602TIP3 OH248379 5.735 0.375 3.582 0.5078 0.6413 -0.5478 30602TIP3 H148380 5.776 0.324 3.512 0.0222 0.1282 -0.4723 30602TIP3 H248381 5.685 0.442 3.537 0.3080 0.3976 -0.6944 30603TIP3 OH248382 7.211 8.287 13.309 -0.1522 -0.1770 -0.0570 30603TIP3 H148383 7.123 8.301 13.345 1.6742 0.7031 4.7786 30603TIP3 H248384 7.238 8.202 13.344 0.9523 -0.4641 -1.5327 30604TIP3 OH248385 10.647 7.761 0.306 -0.5534 -0.2780 -0.4129 30604TIP3 H148386 10.704 7.772 0.230 2.8059 0.0516 1.9287 30604TIP3 H248387 10.663 7.671 0.335 -1.1384 -0.1402 0.3713 30605TIP3 OH248388 7.100 5.595 0.331 0.2830 0.0765 0.7399 30605TIP3 H148389 7.011 5.611 0.361 0.4463 1.3796 0.5916 30605TIP3 H248390 7.090 5.539 0.254 -0.3207 -0.7003 1.3623 30606TIP3 OH248391 8.672 3.800 4.115 0.2769 0.2360 0.5790 30606TIP3 H148392 8.598 3.860 4.120 -0.3133 -0.2488 -1.5947 30606TIP3 H248393 8.749 3.855 4.131 -0.3528 1.2869 0.0406 30607TIP3 OH248394 3.696 11.337 3.439 0.5789 -0.4629 -0.0947 30607TIP3 H148395 3.601 11.341 3.446 0.4105 0.1080 -2.1276 30607TIP3 H248396 3.727 11.373 3.522 -0.8876 -3.4324 1.9186 30608TIP3 OH248397 0.739 10.489 13.466 0.7255 0.0107 -0.1928 30608TIP3 H148398 0.716 10.552 13.534 -1.4210 -1.5067 0.6099 30608TIP3 H248399 0.659 10.481 13.414 0.9287 -2.0054 -0.2561 30609TIP3 OH248400 9.429 8.099 3.718 1.0409 -0.1852 0.6453 30609TIP3 H148401 9.337 8.126 3.721 -0.1958 -3.4446 -1.7177 30609TIP3 H248402 9.465 8.145 3.642 0.7377 -0.4973 0.3104 30610TIP3 OH248403 10.270 11.412 12.388 0.6501 -0.1117 0.5538 30610TIP3 H148404 10.201 11.363 12.433 1.2139 -0.1889 1.3584 30610TIP3 H248405 10.324 11.344 12.346 1.6969 -0.2479 2.0494 30611TIP3 OH248406 0.276 5.798 10.322 -0.1349 -0.1392 -0.0672 30611TIP3 H148407 0.197 5.783 10.375 -0.2749 -0.2878 -0.3187 30611TIP3 H248408 0.248 5.859 10.254 0.0220 -0.0243 -0.0275 30612TIP3 OH248409 7.015 8.876 2.221 0.3460 0.0713 -0.2030 30612TIP3 H148410 6.999 8.838 2.134 0.5805 -2.1449 0.6547 30612TIP3 H248411 6.961 8.825 2.280 0.6578 1.1387 1.0538 30613TIP3 OH248412 3.145 3.098 4.171 0.2321 0.5496 0.0332 30613TIP3 H148413 3.165 3.190 4.189 1.0943 0.3234 0.2564 30613TIP3 H248414 3.206 3.049 4.226 0.2409 -0.1592 -0.5942 30614TIP3 OH248415 3.342 6.453 11.658 0.0045 -0.0531 0.8750 30614TIP3 H148416 3.297 6.370 11.677 -0.3050 0.5260 2.9733 30614TIP3 H248417 3.425 6.426 11.620 -1.2970 -1.2066 -1.3776 30615TIP3 OH248418 5.236 7.807 10.160 0.0341 -0.1548 -1.0603 30615TIP3 H148419 5.207 7.890 10.121 -2.7687 0.3910 1.8101 30615TIP3 H248420 5.159 7.751 10.156 0.5815 -1.1172 0.8180 30616TIP3 OH248421 8.702 6.109 1.146 0.0845 0.0643 0.1628 30616TIP3 H148422 8.695 6.099 1.051 0.4077 -0.8523 0.2265 30616TIP3 H248423 8.796 6.118 1.162 -0.0507 1.7214 0.2777 30617TIP3 OH248424 4.913 8.987 13.385 -0.3348 0.3280 -0.3769 30617TIP3 H148425 4.920 9.068 13.436 0.8586 1.0911 -1.6782 30617TIP3 H248426 5.000 8.947 13.392 -0.4799 -0.0958 -0.9479 30618TIP3 OH248427 5.618 5.643 0.796 -0.0212 0.1900 -0.3494 30618TIP3 H148428 5.534 5.628 0.838 1.0004 -0.4652 1.5588 30618TIP3 H248429 5.682 5.637 0.867 1.5901 1.3191 -1.6316 30619TIP3 OH248430 6.568 2.532 10.746 0.3565 -0.7000 0.3501 30619TIP3 H148431 6.567 2.515 10.840 0.8564 0.2352 0.5275 30619TIP3 H248432 6.577 2.445 10.706 1.2519 -1.0033 1.1915 30620TIP3 OH248433 9.036 8.869 1.537 0.6138 0.6831 -0.2362 30620TIP3 H148434 8.952 8.909 1.557 0.1135 -0.0667 -0.7620 30620TIP3 H248435 9.036 8.859 1.441 0.9429 -0.0576 -0.1701 30621TIP3 OH248436 2.590 9.671 2.328 0.1656 -0.5713 0.0424 30621TIP3 H148437 2.522 9.725 2.286 -0.8164 -1.4954 0.4074 30621TIP3 H248438 2.603 9.598 2.267 1.9882 0.3832 -0.7882 30622TIP3 OH248439 0.448 0.475 1.897 -0.5691 0.1165 -0.2542 30622TIP3 H148440 0.430 0.522 1.816 -1.1986 -0.6139 -0.5545 30622TIP3 H248441 0.498 0.398 1.870 0.9927 0.8915 0.3025 30623TIP3 OH248442 5.202 1.365 0.315 0.0230 0.0033 -0.5079 30623TIP3 H148443 5.159 1.427 0.373 2.3515 1.5302 -0.2799 30623TIP3 H248444 5.157 1.375 0.231 -0.8304 0.6284 0.0038 30624TIP3 OH248445 3.294 11.523 1.911 0.7669 -0.0206 -0.2466 30624TIP3 H148446 3.332 11.575 1.841 -0.6273 -0.8301 -1.6777 30624TIP3 H248447 3.240 11.585 1.961 -0.0510 0.1555 -1.3044 30625TIP3 OH248448 4.538 9.609 1.311 -0.0402 0.0659 -0.1776 30625TIP3 H148449 4.510 9.530 1.356 0.7015 -1.3327 -2.0136 30625TIP3 H248450 4.629 9.590 1.285 0.0286 1.3739 -0.9746 30626TIP3 OH248451 10.591 8.447 9.981 0.6609 0.4362 -0.3700 30626TIP3 H148452 10.672 8.411 10.016 0.4182 -0.6908 -0.9377 30626TIP3 H248453 10.586 8.412 9.892 -0.2291 0.8549 -0.4913 30627TIP3 OH248454 1.565 9.784 3.891 0.5798 0.0904 -0.5101 30627TIP3 H148455 1.512 9.863 3.892 -0.7790 -0.7760 0.7932 30627TIP3 H248456 1.532 9.733 3.817 -0.6094 -0.5371 0.4201 30628TIP3 OH248457 7.263 9.213 12.123 -0.4431 0.0111 -0.1936 30628TIP3 H148458 7.221 9.279 12.179 -0.5767 -0.3727 0.1585 30628TIP3 H248459 7.297 9.148 12.183 1.0741 0.5287 -0.4290 30629TIP3 OH248460 3.865 7.897 12.956 -0.0476 -0.5651 0.4106 30629TIP3 H148461 3.861 7.807 12.922 -0.7010 -0.5650 0.4626 30629TIP3 H248462 3.787 7.939 12.920 -0.0293 -0.1747 0.8213 30630TIP3 OH248463 9.185 8.049 12.012 0.1032 0.2459 0.0367 30630TIP3 H148464 9.209 8.123 11.956 1.6450 0.2307 0.6025 30630TIP3 H248465 9.247 7.980 11.989 1.8408 0.7370 2.7158 30631TIP3 OH248466 9.698 10.154 4.374 0.3320 -0.1281 -0.0164 30631TIP3 H148467 9.633 10.085 4.365 0.2746 -0.1672 0.6741 30631TIP3 H248468 9.776 10.110 4.409 -0.3978 0.4957 2.5854 30632TIP3 OH248469 5.055 8.029 4.199 -0.3439 0.2600 -0.1385 30632TIP3 H148470 4.984 8.079 4.159 0.1516 1.2194 0.1635 30632TIP3 H248471 5.017 7.943 4.216 -1.2136 0.5322 -0.6414 30633TIP3 OH248472 2.965 7.447 4.571 -0.1807 -0.2296 0.2931 30633TIP3 H148473 2.939 7.453 4.663 -0.5135 0.0191 0.1849 30633TIP3 H248474 3.057 7.471 4.571 0.1629 -1.4861 0.7336 30634TIP3 OH248475 2.245 4.706 2.693 0.2832 -0.0837 -0.1672 30634TIP3 H148476 2.299 4.758 2.633 1.3673 -0.3912 0.5312 30634TIP3 H248477 2.288 4.713 2.777 -0.2952 -1.0508 0.2217 30635TIP3 OH248478 2.609 6.987 11.785 0.0500 -0.0108 -0.5610 30635TIP3 H148479 2.558 7.061 11.817 0.0301 -0.8452 1.4774 30635TIP3 H248480 2.586 6.980 11.692 1.3509 3.5519 -1.3230 30636TIP3 OH248481 6.554 7.711 0.590 0.7636 0.0119 -0.0748 30636TIP3 H148482 6.462 7.700 0.565 1.1876 1.1606 -2.3747 30636TIP3 H248483 6.586 7.622 0.605 -0.7131 -0.3929 0.8911 30637TIP3 OH248484 7.496 5.358 3.760 -0.2201 -0.2612 0.3407 30637TIP3 H148485 7.578 5.378 3.715 -0.5735 0.3734 -0.0399 30637TIP3 H248486 7.488 5.263 3.754 0.8688 -0.4135 1.0633 30638TIP3 OH248487 5.223 2.941 4.023 -0.2831 0.4229 -0.4168 30638TIP3 H148488 5.202 2.848 4.014 0.6438 0.1039 0.4171 30638TIP3 H248489 5.148 2.987 3.988 -0.4951 -0.6502 -1.4104 30639TIP3 OH248490 8.753 0.692 2.542 -0.7595 -0.3266 -0.3026 30639TIP3 H148491 8.792 0.693 2.455 0.6847 0.5375 0.3041 30639TIP3 H248492 8.731 0.600 2.558 -1.9823 -0.3515 -1.9391 30640TIP3 OH248493 10.209 9.982 9.763 -0.2403 -0.2021 -0.7560 30640TIP3 H148494 10.237 9.892 9.749 2.0611 0.3950 -0.3934 30640TIP3 H248495 10.113 9.977 9.765 -0.1681 -2.7639 0.2390 30641TIP3 OH248496 0.553 0.400 9.581 0.0232 -0.0991 -0.5782 30641TIP3 H148497 0.495 0.375 9.509 0.5845 0.6434 -1.3048 30641TIP3 H248498 0.592 0.483 9.554 0.1965 0.2414 0.6169 30642TIP3 OH248499 7.160 8.920 13.365 0.2342 -0.1537 0.2962 30642TIP3 H148500 7.157 8.990 13.301 -0.7188 -0.4418 0.0178 30642TIP3 H248501 7.251 8.919 13.395 0.3917 0.8098 -0.1173 30643TIP3 OH248502 10.165 8.135 12.891 0.4106 0.0920 -0.2588 30643TIP3 H148503 10.132 8.131 12.801 0.2576 -0.0646 -0.1973 30643TIP3 H248504 10.087 8.121 12.945 0.5146 0.1142 -0.1038 30644TIP3 OH248505 11.386 7.637 0.456 0.8575 -0.0688 0.4807 30644TIP3 H148506 11.314 7.695 0.436 0.7678 0.0821 1.2078 30644TIP3 H248507 11.455 7.695 0.489 0.9366 -0.3208 0.7620 30645TIP3 OH248508 0.486 4.376 2.374 0.0018 -0.2478 0.6283 30645TIP3 H148509 0.563 4.407 2.422 0.9431 -1.3968 -0.0550 30645TIP3 H248510 0.489 4.280 2.385 -0.0386 -0.4920 -1.2737 30646TIP3 OH248511 10.960 7.215 2.481 -0.0290 1.0964 0.1568 30646TIP3 H148512 10.893 7.160 2.521 -0.0189 1.0980 0.1750 30646TIP3 H248513 11.042 7.171 2.500 -0.0622 0.8158 -0.3118 30647TIP3 OH248514 1.926 7.435 10.182 -0.1211 0.4594 0.6072 30647TIP3 H148515 1.972 7.504 10.133 -0.7034 1.8665 1.9513 30647TIP3 H248516 1.956 7.445 10.272 -1.5206 0.1008 1.1475 30648TIP3 OH248517 6.793 10.821 12.941 0.7063 -0.3965 -0.3303 30648TIP3 H148518 6.826 10.745 12.989 -1.2914 -1.0977 0.0197 30648TIP3 H248519 6.739 10.785 12.872 0.2521 0.7037 -0.5755 30649TIP3 OH248520 6.344 0.362 0.542 0.1643 0.6106 -0.0271 30649TIP3 H148521 6.297 0.438 0.574 0.4446 0.1320 1.6243 30649TIP3 H248522 6.436 0.388 0.544 0.2893 0.1517 0.8541 30650TIP3 OH248523 8.565 6.873 4.354 -0.0529 -0.1776 0.5912 30650TIP3 H148524 8.487 6.823 4.377 -0.2148 -0.3231 -0.2677 30650TIP3 H248525 8.531 6.955 4.318 0.1974 -0.1408 0.4421 30651TIP3 OH248526 3.911 6.817 0.050 0.1050 -0.3671 -0.0466 30651TIP3 H148527 3.938 6.838 -0.040 1.4020 -1.5294 0.0306 30651TIP3 H248528 3.880 6.727 0.045 -0.6934 -0.1325 0.5153 30652TIP3 OH248529 5.400 6.664 3.163 -0.1035 0.1164 -0.0018 30652TIP3 H148530 5.413 6.593 3.100 -0.4339 -0.3277 0.4275 30652TIP3 H248531 5.401 6.743 3.109 1.0182 -0.1443 -0.3935 30653TIP3 OH248532 9.051 5.198 0.081 -0.2339 -0.0604 -0.2542 30653TIP3 H148533 9.109 5.272 0.097 -0.3993 0.2433 -0.9972 30653TIP3 H248534 9.110 5.123 0.073 0.1964 0.4256 -2.1639 30654TIP3 OH248535 5.629 1.189 0.215 -0.2881 0.2511 0.4564 30654TIP3 H148536 5.666 1.101 0.204 1.5040 1.2295 -2.3355 30654TIP3 H248537 5.697 1.237 0.263 -0.7884 0.4256 1.0051 30655TIP3 OH248538 0.381 7.087 3.995 -0.8151 0.0546 -0.0346 30655TIP3 H148539 0.363 7.012 3.939 -2.0033 1.0146 -1.0026 30655TIP3 H248540 0.468 7.070 4.031 -0.6514 -1.3041 -0.9948 30656TIP3 OH248541 2.509 8.533 2.250 -0.2939 0.3485 0.0557 30656TIP3 H148542 2.514 8.620 2.210 1.0568 0.4691 0.4399 30656TIP3 H248543 2.508 8.473 2.176 -0.9019 0.6774 -0.2079 30657TIP3 OH248544 2.773 11.528 3.903 0.3636 0.4017 -0.0735 30657TIP3 H148545 2.707 11.463 3.929 -0.5682 1.7511 1.1132 30657TIP3 H248546 2.776 11.522 3.808 -1.0925 -0.0823 -0.1240 30658TIP3 OH248547 9.136 0.579 1.535 -0.2452 -0.3915 0.2243 30658TIP3 H148548 9.132 0.657 1.591 -4.2854 -1.1752 1.3521 30658TIP3 H248549 9.085 0.602 1.458 -0.9219 -1.6813 0.2670 30659TIP3 OH248550 6.255 3.858 2.443 0.3075 -0.0227 -0.4819 30659TIP3 H148551 6.350 3.848 2.448 0.2782 -1.9733 -2.1151 30659TIP3 H248552 6.234 3.829 2.354 -1.8149 0.4876 -0.1832 30660TIP3 OH248553 3.946 0.243 13.386 -0.2550 0.9411 -0.0003 30660TIP3 H148554 4.016 0.272 13.328 -0.8470 -1.2009 -1.9456 30660TIP3 H248555 3.969 0.154 13.409 -2.6279 -0.1268 -1.3476 30661TIP3 OH248556 3.905 6.678 2.448 -0.1137 0.3335 0.1814 30661TIP3 H148557 3.857 6.597 2.464 -0.7408 0.7537 0.4375 30661TIP3 H248558 3.984 6.650 2.401 -0.3381 -0.4198 0.2449 30662TIP3 OH248559 4.547 4.002 2.430 0.5417 -0.7936 0.3917 30662TIP3 H148560 4.574 3.973 2.517 1.2320 -1.1493 0.0705 30662TIP3 H248561 4.451 3.996 2.431 0.5936 -1.6546 0.8293 30663TIP3 OH248562 6.372 7.035 2.622 -0.0848 -0.0835 -0.3925 30663TIP3 H148563 6.326 7.085 2.554 0.3017 -0.4322 -0.9187 30663TIP3 H248564 6.347 6.944 2.607 -0.2827 -0.1269 0.1662 30664TIP3 OH248565 8.279 6.432 12.872 0.4163 -0.6031 0.1627 30664TIP3 H148566 8.312 6.343 12.862 1.1485 -0.3830 0.5363 30664TIP3 H248567 8.279 6.447 12.967 -2.5388 -1.2328 0.3841 30665TIP3 OH248568 5.965 9.413 0.565 -0.0614 -0.2247 0.2767 30665TIP3 H148569 5.959 9.448 0.476 -0.2589 -0.9107 0.0084 30665TIP3 H248570 6.057 9.424 0.589 0.2099 -0.8992 -0.3917 30666TIP3 OH248571 7.127 8.730 1.742 -0.2107 -0.6279 -0.4743 30666TIP3 H148572 7.116 8.780 1.660 0.6150 1.2287 0.4814 30666TIP3 H248573 7.054 8.668 1.742 0.2192 -1.2625 -2.9889 30667TIP3 OH248574 9.222 6.600 12.164 0.3103 -0.2152 0.7064 30667TIP3 H148575 9.133 6.615 12.132 -1.1340 -2.3721 3.3039 30667TIP3 H248576 9.241 6.510 12.137 2.6641 0.8480 -1.6114 30668TIP3 OH248577 5.870 1.403 0.587 0.0507 -0.0687 -0.0699 30668TIP3 H148578 5.846 1.451 0.667 0.1282 1.4354 -0.9145 30668TIP3 H248579 5.926 1.331 0.618 0.3256 0.6587 1.1975 30669TIP3 OH248580 4.892 8.613 2.767 0.0512 0.3669 -0.0921 30669TIP3 H148581 4.979 8.639 2.737 0.0824 1.9661 1.1956 30669TIP3 H248582 4.907 8.571 2.852 -0.3408 -0.5321 -0.4527 30670TIP3 OH248583 11.501 9.709 11.504 -0.0907 0.6325 0.3887 30670TIP3 H148584 11.421 9.658 11.488 -0.6922 1.4422 0.7268 30670TIP3 H248585 11.544 9.664 11.576 0.5438 -0.6774 -0.7622 30671TIP3 OH248586 4.724 0.424 10.723 -0.6169 0.2713 -0.3943 30671TIP3 H148587 4.685 0.412 10.636 1.6413 -0.5143 -1.3658 30671TIP3 H248588 4.690 0.351 10.775 -2.5823 1.1668 -0.3366 30672TIP3 OH248589 11.024 9.524 9.273 -0.6597 0.1663 0.2605 30672TIP3 H148590 10.971 9.445 9.271 -0.5889 0.0295 2.1125 30672TIP3 H248591 11.056 9.534 9.183 -1.0632 -1.6106 -0.1140 30673TIP3 OH248592 5.419 6.664 1.470 -0.2560 0.0028 0.0170 30673TIP3 H148593 5.397 6.694 1.382 -0.5302 -1.0387 -0.2860 30673TIP3 H248594 5.363 6.716 1.528 0.0978 0.8637 -0.3872 30674TIP3 OH248595 4.570 7.131 0.290 -0.2684 0.0579 -0.4761 30674TIP3 H148596 4.491 7.158 0.336 -0.1068 -0.8602 0.3720 30674TIP3 H248597 4.539 7.100 0.205 -1.0296 -1.6995 0.3919 30675TIP3 OH248598 4.956 1.238 2.981 0.5320 -0.0150 0.2305 30675TIP3 H148599 4.956 1.233 3.077 -0.9854 1.0712 0.3358 30675TIP3 H248600 5.048 1.237 2.957 0.9531 -0.0435 1.7255 30676TIP3 OH248601 7.876 8.437 2.929 -0.0163 -0.2874 -0.6555 30676TIP3 H148602 7.826 8.397 3.000 -1.4897 1.0885 -0.8579 30676TIP3 H248603 7.894 8.526 2.959 -0.0985 0.1057 -1.7103 30677TIP3 OH248604 7.039 5.203 4.245 0.7388 -0.6826 0.4123 30677TIP3 H148605 6.947 5.228 4.254 0.4423 -1.3032 -0.6722 30677TIP3 H248606 7.053 5.137 4.313 1.0223 1.0064 2.0572 30678TIP3 OH248607 9.151 1.952 4.491 0.1071 0.2312 0.6501 30678TIP3 H148608 9.180 1.917 4.575 -0.2967 -0.1261 0.6443 30678TIP3 H248609 9.056 1.962 4.501 -0.1776 -1.1979 -0.2471 30679TIP3 OH248610 2.486 0.976 4.517 -0.2266 -0.4187 0.3555 30679TIP3 H148611 2.493 0.913 4.445 2.1868 -0.2832 0.3772 30679TIP3 H248612 2.509 0.925 4.595 -1.2426 -0.1910 0.8118 30680TIP3 OH248613 10.883 0.257 3.107 -0.5785 0.3966 -0.4916 30680TIP3 H148614 10.879 0.334 3.164 -2.4429 0.6711 -0.9269 30680TIP3 H248615 10.945 0.282 3.038 -0.9480 1.4040 -0.4760 30681TIP3 OH248616 2.301 10.913 2.812 0.3920 -0.0369 0.2291 30681TIP3 H148617 2.362 10.840 2.814 0.1174 -0.3966 -2.0690 30681TIP3 H248618 2.357 10.991 2.805 0.6242 -0.1599 0.6590 30682TIP3 OH248619 11.344 10.425 3.654 -0.7278 -0.1069 -0.1432 30682TIP3 H148620 11.330 10.371 3.576 1.1185 -0.0372 -0.5741 30682TIP3 H248621 11.295 10.381 3.723 1.4613 -2.9825 -0.2313 30683TIP3 OH248622 1.084 3.518 12.258 -0.0931 0.8722 -0.6299 30683TIP3 H148623 1.039 3.477 12.184 0.2960 1.1427 -1.0246 30683TIP3 H248624 1.154 3.569 12.217 -0.0611 1.2608 -0.0897 30684TIP3 OH248625 7.756 6.418 3.212 0.1050 -0.5005 0.1999 30684TIP3 H148626 7.813 6.342 3.202 0.6552 0.1458 -2.2594 30684TIP3 H248627 7.787 6.481 3.146 0.2038 2.2334 2.6399 30685TIP3 OH248628 9.268 6.412 13.341 0.5948 0.0724 0.5069 30685TIP3 H148629 9.268 6.498 13.300 -0.1277 0.2568 0.8705 30685TIP3 H248630 9.332 6.419 13.412 0.4615 0.3426 0.6014 30686TIP3 OH248631 10.912 5.128 4.192 -0.3503 0.0350 0.1769 30686TIP3 H148632 10.827 5.138 4.148 -0.3744 -0.6345 0.0696 30686TIP3 H248633 10.913 5.198 4.257 -0.7351 0.4205 -0.2220 30687TIP3 OH248634 7.146 7.814 1.672 0.5218 -0.8141 0.1484 30687TIP3 H148635 7.192 7.886 1.628 0.7372 -0.8440 0.3268 30687TIP3 H248636 7.126 7.848 1.759 0.2126 -0.8044 0.0756 30688TIP3 OH248637 9.237 2.550 2.244 -0.6357 -0.2073 0.0210 30688TIP3 H148638 9.190 2.478 2.286 0.1867 -1.7812 -1.6509 30688TIP3 H248639 9.321 2.555 2.291 -0.6846 -0.3453 0.1231 30689TIP3 OH248640 9.658 7.083 11.481 -0.1663 0.5554 -0.6090 30689TIP3 H148641 9.707 7.134 11.417 1.4849 -0.3820 -0.1537 30689TIP3 H248642 9.594 7.035 11.429 0.9693 0.0168 -1.5513 30690TIP3 OH248643 0.086 6.308 4.157 -0.3502 0.4364 -0.5210 30690TIP3 H148644 0.163 6.252 4.164 0.3419 1.2401 -1.4797 30690TIP3 H248645 0.017 6.260 4.203 0.9236 0.1006 1.1481 30691TIP3 OH248646 6.217 2.716 2.398 0.4800 0.1836 -0.5237 30691TIP3 H148647 6.217 2.629 2.357 2.8924 0.6730 -1.8031 30691TIP3 H248648 6.197 2.700 2.490 1.5838 -1.8603 -0.5746 30692TIP3 OH248649 8.900 4.061 1.926 0.0866 -0.1235 0.1529 30692TIP3 H148650 8.897 4.087 1.834 -3.2021 0.8559 0.4367 30692TIP3 H248651 8.975 4.108 1.961 1.5937 -0.7202 -2.0068 30693TIP3 OH248652 2.417 8.917 3.529 -0.0984 0.1367 0.3423 30693TIP3 H148653 2.463 8.844 3.487 -1.3777 -0.0609 -0.7884 30693TIP3 H248654 2.350 8.875 3.582 0.5694 0.4397 1.4478 30694TIP3 OH248655 6.846 5.801 3.827 -0.0548 -0.6938 0.0564 30694TIP3 H148656 6.899 5.743 3.880 1.3007 1.5776 1.3672 30694TIP3 H248657 6.893 5.808 3.744 0.9107 0.0942 0.6491 30695TIP3 OH248658 0.137 1.164 3.368 0.4802 -0.3288 0.0094 30695TIP3 H148659 0.120 1.071 3.385 -0.4262 -0.4040 -1.1906 30695TIP3 H248660 0.068 1.210 3.416 0.5056 -0.3152 0.0327 30696TIP3 OH248661 10.724 4.089 3.079 -0.1547 0.6268 0.1778 30696TIP3 H148662 10.747 4.003 3.115 1.2255 0.9369 0.0703 30696TIP3 H248663 10.679 4.133 3.151 -0.2882 0.0660 0.4490 30697TIP3 OH248664 6.670 9.275 2.989 -0.2686 -0.2751 0.4422 30697TIP3 H148665 6.740 9.295 3.052 -1.0061 2.3941 0.5362 30697TIP3 H248666 6.714 9.231 2.917 0.9478 -1.5158 1.8756 30698TIP3 OH248667 5.540 6.104 9.383 0.3690 -0.9035 -0.2887 30698TIP3 H148668 5.633 6.084 9.394 1.1708 2.8036 1.3197 30698TIP3 H248669 5.530 6.124 9.289 1.3319 -0.7726 -0.3687 30699TIP3 OH248670 11.518 5.572 0.145 -0.0055 0.1517 0.3219 30699TIP3 H148671 11.492 5.658 0.113 -2.6876 -0.9821 -0.8626 30699TIP3 H248672 11.489 5.571 0.237 -1.5009 -0.0047 -0.1230 30700TIP3 OH248673 10.936 8.064 11.722 -0.5389 0.0711 -0.6002 30700TIP3 H148674 10.979 8.114 11.654 0.5143 -1.7317 -1.3421 30700TIP3 H248675 10.847 8.051 11.690 -0.3888 0.2211 -1.0867 30701TIP3 OH248676 2.148 8.458 4.568 0.6417 -0.6581 0.8231 30701TIP3 H148677 2.238 8.430 4.554 1.7353 2.4045 1.0124 30701TIP3 H248678 2.151 8.553 4.561 -3.1464 -0.5410 -2.1413 30702TIP3 OH248679 6.966 3.819 10.018 0.6003 -0.8830 -0.2044 30702TIP3 H148680 7.047 3.848 9.976 1.0185 -1.6679 0.0391 30702TIP3 H248681 6.993 3.792 10.105 -0.3312 1.1907 0.8042 30703TIP3 OH248682 11.306 0.645 2.738 0.1677 -0.5941 0.9880 30703TIP3 H148683 11.229 0.657 2.794 0.8838 -1.7352 2.2861 30703TIP3 H248684 11.380 0.653 2.798 1.0720 0.2476 -0.1916 30704TIP3 OH248685 1.719 1.048 4.000 0.5105 0.4427 -0.2412 30704TIP3 H148686 1.671 1.127 3.976 -0.4086 0.5172 1.6373 30704TIP3 H248687 1.653 0.979 4.004 0.7094 0.2913 1.1882 30705TIP3 OH248688 11.495 4.009 3.295 0.0325 0.6153 0.6437 30705TIP3 H148689 11.551 4.086 3.310 -0.4295 1.2283 -0.6193 30705TIP3 H248690 11.552 3.934 3.313 0.9827 1.2429 0.3309 30706TIP3 OH248691 10.195 3.700 9.618 0.4712 -0.0199 0.1390 30706TIP3 H148692 10.136 3.772 9.595 -0.3949 -0.6267 0.4127 30706TIP3 H248693 10.156 3.623 9.577 1.4702 -0.3283 -0.2735 30707TIP3 OH248694 9.247 8.005 2.143 0.3452 -0.0751 -0.0204 30707TIP3 H148695 9.190 8.081 2.136 1.8637 1.1229 -0.0745 30707TIP3 H248696 9.288 7.997 2.057 -0.6579 -1.7159 -0.3893 30708TIP3 OH248697 6.079 5.286 2.172 0.2546 0.0596 0.2415 30708TIP3 H148698 6.082 5.293 2.077 -0.2023 -0.6389 0.1701 30708TIP3 H248699 6.015 5.217 2.189 0.9211 -0.3803 1.0289 30709TIP3 OH248700 7.820 7.242 12.758 0.2171 -0.3192 0.0631 30709TIP3 H148701 7.785 7.299 12.690 -0.4574 -0.1066 0.5826 30709TIP3 H248702 7.891 7.292 12.798 0.2502 -0.2270 -0.1142 30710TIP3 OH248703 7.475 10.463 11.069 0.4230 -0.9106 -0.1972 30710TIP3 H148704 7.448 10.378 11.035 -4.3485 -0.3820 1.5027 30710TIP3 H248705 7.513 10.445 11.154 -1.5891 -1.3916 0.6477 30711TIP3 OH248706 1.254 9.201 1.060 0.6360 -0.4499 -0.1689 30711TIP3 H148707 1.346 9.184 1.040 0.9598 1.8155 -0.8538 30711TIP3 H248708 1.209 9.193 0.977 0.1883 -1.5610 0.1662 30712TIP3 OH248709 9.172 5.418 9.340 -0.8342 -0.1352 0.4230 30712TIP3 H148710 9.211 5.457 9.419 -1.1290 0.3961 0.3106 30712TIP3 H248711 9.183 5.485 9.273 2.9173 -1.9476 -1.0775 30713TIP3 OH248712 1.748 7.200 0.119 -0.0874 0.5851 0.0760 30713TIP3 H148713 1.685 7.272 0.121 -0.4539 0.5365 -3.1904 30713TIP3 H248714 1.712 7.138 0.056 3.2701 0.7504 -2.2959 30714TIP3 OH248715 8.304 10.259 3.893 0.1502 -0.1508 -0.2955 30714TIP3 H148716 8.297 10.234 3.985 0.6310 -0.3963 -0.3207 30714TIP3 H248717 8.380 10.318 3.891 0.2954 -0.3462 -0.5721 30715TIP3 OH248718 8.641 11.095 10.981 0.2335 0.7715 0.1189 30715TIP3 H148719 8.703 11.126 11.047 1.8002 0.1413 -1.0167 30715TIP3 H248720 8.683 11.019 10.942 -1.0635 0.5985 -1.0135 30716TIP3 OH248721 5.989 3.505 1.908 0.1821 -0.0343 0.0860 30716TIP3 H148722 6.037 3.428 1.941 -1.5961 -1.4462 -0.4791 30716TIP3 H248723 6.004 3.503 1.813 1.6949 1.4953 0.2364 30717TIP3 OH248724 9.783 4.090 1.809 0.1275 -0.2899 1.2620 30717TIP3 H148725 9.745 4.175 1.786 2.7428 1.1621 1.9254 30717TIP3 H248726 9.759 4.077 1.900 -1.8653 -1.2750 0.6728 30718TIP3 OH248727 10.447 6.219 2.972 0.0927 -0.6754 0.0169 30718TIP3 H148728 10.493 6.246 2.892 -0.4159 -1.1807 -0.4550 30718TIP3 H248729 10.399 6.140 2.946 -0.6429 -0.4359 0.6315 30719TIP3 OH248730 7.520 6.933 1.716 0.6158 -0.3507 -0.7025 30719TIP3 H148731 7.540 6.839 1.720 0.4940 -0.5083 -2.7756 30719TIP3 H248732 7.510 6.951 1.623 -1.9005 1.1847 -0.2255 30720TIP3 OH248733 8.936 4.240 1.207 0.1411 0.0525 -0.6637 30720TIP3 H148734 8.975 4.305 1.149 1.4532 1.1693 1.3628 30720TIP3 H248735 8.918 4.288 1.288 -0.7740 -1.6523 0.1955 30721TIP3 OH248736 7.313 10.679 2.971 -0.2777 0.0067 0.0198 30721TIP3 H148737 7.295 10.773 2.977 -0.9448 -0.1754 1.0449 30721TIP3 H248738 7.298 10.658 2.878 -0.2820 0.8753 -0.1875 30722TIP3 OH248739 8.557 11.010 13.091 -0.6526 0.6788 -0.3243 30722TIP3 H148740 8.652 11.008 13.083 -0.5662 0.0183 0.7223 30722TIP3 H248741 8.537 11.098 13.122 -0.4046 0.8864 -0.7491 30723TIP3 OH248742 8.277 10.925 10.236 -0.4654 -0.1724 0.0544 30723TIP3 H148743 8.329 10.925 10.156 1.1770 1.3102 1.0266 30723TIP3 H248744 8.292 11.011 10.274 -0.3270 -1.1841 2.4873 30724TIP3 OH248745 9.413 6.055 12.667 -0.3787 0.0804 0.0828 30724TIP3 H148746 9.383 6.141 12.638 -0.8384 -0.5193 -1.2708 30724TIP3 H248747 9.334 6.009 12.693 0.0282 0.6816 2.6927 30725TIP3 OH248748 1.157 11.527 12.499 -0.6813 -0.4645 -0.4845 30725TIP3 H148749 1.135 11.608 12.453 -1.2092 -1.9251 -3.0492 30725TIP3 H248750 1.092 11.464 12.467 -2.0056 -1.3626 3.4802 30726TIP3 OH248751 7.126 2.349 1.541 -0.3719 -0.1846 -0.7067 30726TIP3 H148752 7.210 2.326 1.501 -1.1043 -0.4748 -2.1612 30726TIP3 H248753 7.137 2.439 1.571 0.2788 -0.0279 -1.3878 30727TIP3 OH248754 7.632 0.301 12.672 0.1641 0.8573 0.5621 30727TIP3 H148755 7.586 0.374 12.713 1.1288 0.6919 2.0713 30727TIP3 H248756 7.716 0.338 12.645 0.9545 0.2035 1.9902 30728TIP3 OH248757 11.242 1.734 2.880 -0.1705 0.3186 -0.2425 30728TIP3 H148758 11.259 1.768 2.793 0.1652 1.3960 0.2197 30728TIP3 H248759 11.188 1.656 2.866 -1.5103 1.3857 -1.3327 30729TIP3 OH248760 11.221 9.643 11.905 0.2885 0.0836 -0.0601 30729TIP3 H148761 11.312 9.661 11.883 -0.2390 -0.0348 -2.6111 30729TIP3 H248762 11.216 9.548 11.915 0.4917 0.1152 0.3416 30730TIP3 OH248763 6.101 1.495 4.918 -0.0918 0.1323 0.2085 30730TIP3 H148764 6.051 1.477 4.998 0.1636 1.0151 0.5744 30730TIP3 H248765 6.081 1.586 4.897 -2.3974 -0.8011 -2.3445 30731TIP3 OH248766 2.845 3.535 13.325 0.0312 0.4341 0.2185 30731TIP3 H148767 2.918 3.539 13.263 -0.0127 0.4034 0.1647 30731TIP3 H248768 2.805 3.449 13.310 0.2119 0.2997 0.5076 30732TIP3 OH248769 5.950 2.887 9.272 0.0834 -0.1958 0.1452 30732TIP3 H148770 5.900 2.810 9.242 -1.8408 1.0649 -0.0766 30732TIP3 H248771 5.992 2.921 9.193 -0.0653 -0.3178 0.0139 30733TIP3 OH248772 11.076 2.183 12.334 0.3013 -0.0022 0.5742 30733TIP3 H148773 11.101 2.144 12.417 0.2479 0.3019 0.7352 30733TIP3 H248774 11.158 2.187 12.284 0.5318 0.6923 0.9790 30734TIP3 OH248775 4.598 2.767 0.767 0.5614 0.0954 -0.4518 30734TIP3 H148776 4.516 2.786 0.813 1.1480 -1.3138 1.3290 30734TIP3 H248777 4.573 2.760 0.675 -1.6316 -1.6039 0.1743 30735TIP3 OH248778 7.107 5.946 1.940 0.3221 -0.0620 0.1797 30735TIP3 H148779 7.033 5.945 1.880 0.2447 -3.4736 0.1536 30735TIP3 H248780 7.068 5.942 2.027 0.4788 0.7651 0.2947 30736TIP3 OH248781 7.135 3.096 10.527 -0.0703 0.9766 -0.0861 30736TIP3 H148782 7.157 3.122 10.616 1.8417 1.5646 -0.6901 30736TIP3 H248783 7.117 3.178 10.481 -0.9209 0.6880 -0.2858 30737TIP3 OH248784 0.874 4.051 13.348 0.6894 -0.0140 -0.1420 30737TIP3 H148785 0.933 3.999 13.402 -1.5426 -1.3117 1.2182 30737TIP3 H248786 0.857 4.130 13.398 -0.6552 -0.7978 0.6908 30738TIP3 OH248787 5.825 2.021 2.842 -0.1065 -0.2949 -0.5297 30738TIP3 H148788 5.798 2.025 2.751 -1.2908 1.1656 -0.1591 30738TIP3 H248789 5.869 2.105 2.858 0.5736 -0.7578 0.1075 30739TIP3 OH248790 7.302 9.717 4.784 -0.3378 0.0313 0.4059 30739TIP3 H148791 7.370 9.667 4.829 1.0361 -0.1673 -1.7841 30739TIP3 H248792 7.322 9.808 4.805 -0.0350 -0.0866 0.6422 30740TIP3 OH248793 1.847 2.836 0.031 0.0612 0.7983 0.1219 30740TIP3 H148794 1.843 2.930 0.015 -0.1214 0.6774 -0.5868 30740TIP3 H248795 1.805 2.823 0.116 2.7394 1.6989 1.6976 30741TIP3 OH248796 6.285 8.350 4.193 -0.1328 0.2456 -0.8553 30741TIP3 H148797 6.290 8.326 4.101 0.0786 0.7347 -0.9705 30741TIP3 H248798 6.358 8.302 4.234 -0.6544 -0.5275 -0.8154 30742TIP3 OH248799 7.946 8.606 2.166 0.1208 -0.8160 0.4894 30742TIP3 H148800 7.895 8.575 2.092 1.6474 -0.6162 -0.7083 30742TIP3 H248801 7.989 8.686 2.134 -2.0654 1.4683 2.8070 30743TIP3 OH248802 7.742 7.075 1.294 -0.4241 -0.3124 -0.2210 30743TIP3 H148803 7.818 7.126 1.264 -1.0949 0.5134 -0.5475 30743TIP3 H248804 7.758 6.986 1.260 1.7058 -0.8634 1.9750 30744TIP3 OH248805 9.800 3.347 12.634 -0.3615 -0.6959 0.1253 30744TIP3 H148806 9.894 3.354 12.619 -0.3355 -1.5741 -0.1907 30744TIP3 H248807 9.760 3.394 12.562 -0.1729 -0.6381 0.0567 30745TIP3 OH248808 10.812 8.277 1.204 0.2206 0.5691 -0.4651 30745TIP3 H148809 10.740 8.329 1.240 0.6106 1.3195 -0.7414 30745TIP3 H248810 10.845 8.227 1.278 -0.8798 -0.1442 -0.4310 30746TIP3 OH248811 1.519 8.926 3.302 -0.8439 -0.2351 0.2290 30746TIP3 H148812 1.426 8.949 3.301 -1.8395 -3.7281 -0.9937 30746TIP3 H248813 1.545 8.925 3.210 -0.0291 -0.7829 0.4479 30747TIP3 OH248814 7.808 9.202 11.935 0.0428 0.3300 0.3985 30747TIP3 H148815 7.840 9.279 11.983 0.0870 -0.9676 2.5978 30747TIP3 H248816 7.715 9.197 11.957 -0.0882 0.0768 -0.2083 30748TIP3 OH248817 7.176 5.155 13.087 -0.6235 0.0734 -0.3611 30748TIP3 H148818 7.185 5.183 13.178 -0.6825 1.7494 -0.8212 30748TIP3 H248819 7.194 5.062 13.088 2.5487 0.5715 0.9080 30749TIP3 OH248820 8.528 7.748 13.155 0.2061 -0.1144 -0.2481 30749TIP3 H148821 8.529 7.799 13.074 4.0291 0.4061 -0.0590 30749TIP3 H248822 8.545 7.658 13.127 0.3668 -0.1303 -0.0991 30750TIP3 OH248823 10.500 10.617 4.660 0.0781 -0.2902 0.0406 30750TIP3 H148824 10.562 10.546 4.646 -0.3156 -1.0691 1.9802 30750TIP3 H248825 10.550 10.684 4.706 -0.5261 -1.1146 2.0467 30751TIP3 OH248826 11.604 6.012 3.346 0.2364 -0.0197 0.3123 30751TIP3 H148827 11.628 5.927 3.382 -0.2493 0.9646 3.2045 30751TIP3 H248828 11.509 6.014 3.349 0.1794 0.1921 -0.9237 30752TIP3 OH248829 0.529 4.148 12.280 -0.0459 -0.4323 -0.0070 30752TIP3 H148830 0.593 4.097 12.230 -2.3343 -2.0545 -1.4810 30752TIP3 H248831 0.517 4.099 12.361 -0.4623 -0.9379 -0.3665 30753TIP3 OH248832 0.232 5.846 10.915 0.7133 -0.0974 0.2936 30753TIP3 H148833 0.258 5.821 10.827 -0.0775 0.7192 -0.1893 30753TIP3 H248834 0.161 5.909 10.902 -0.1511 -0.7831 1.5317 30754TIP3 OH248835 8.734 0.093 11.181 0.1111 -0.3334 -0.3400 30754TIP3 H148836 8.721 0.062 11.091 -1.5803 -1.2755 0.1930 30754TIP3 H248837 8.810 0.045 11.212 -1.2775 -2.5646 -0.2054 30755TIP3 OH248838 1.502 4.378 2.916 0.1498 -0.0754 0.7450 30755TIP3 H148839 1.511 4.473 2.930 1.1155 -0.0930 0.3204 30755TIP3 H248840 1.411 4.367 2.888 -0.3731 0.5482 2.0881 30756TIP3 OH248841 2.925 5.091 10.589 -0.4721 -0.6408 0.3090 30756TIP3 H148842 3.012 5.125 10.570 -0.4873 -1.3504 -1.2134 30756TIP3 H248843 2.911 5.111 10.682 0.6567 0.8717 0.1955 30757TIP3 OH248844 10.858 2.231 4.331 -0.4994 -0.8313 0.5102 30757TIP3 H148845 10.914 2.182 4.271 0.1049 1.4853 -0.9263 30757TIP3 H248846 10.912 2.242 4.410 0.3551 -0.2835 -0.1346 30758TIP3 OH248847 2.924 0.181 11.679 -0.0058 0.6437 0.6849 30758TIP3 H148848 2.857 0.208 11.741 -2.3026 0.0129 -1.3931 30758TIP3 H248849 2.970 0.262 11.657 -2.5729 1.8393 -0.6175 30759TIP3 OH248850 8.353 4.071 13.108 0.4771 0.1059 -0.4246 30759TIP3 H148851 8.436 4.106 13.077 0.3150 1.1201 0.2455 30759TIP3 H248852 8.375 3.986 13.146 1.2175 0.4160 -0.1549 30760TIP3 OH248853 9.610 4.555 3.341 0.2602 0.1316 -0.6566 30760TIP3 H148854 9.690 4.554 3.393 0.0253 -0.5697 -0.2962 30760TIP3 H248855 9.562 4.478 3.369 -1.5092 1.6152 0.5899 30761TIP3 OH248856 8.497 9.787 12.864 -0.6308 -0.0360 0.0852 30761TIP3 H148857 8.520 9.777 12.956 1.2769 0.0225 -0.3277 30761TIP3 H248858 8.491 9.697 12.831 1.0591 -0.0853 -0.2090 30762TIP3 OH248859 9.673 3.906 0.856 0.3280 0.3797 0.0957 30762TIP3 H148860 9.700 3.996 0.878 0.0650 0.4399 0.1794 30762TIP3 H248861 9.630 3.874 0.935 2.0753 -0.5055 0.7423 30763TIP3 OH248862 0.813 3.556 2.814 0.4749 0.5448 -0.3809 30763TIP3 H148863 0.719 3.544 2.827 0.5243 1.3989 0.9559 30763TIP3 H248864 0.839 3.486 2.754 -0.8982 -0.0578 -0.2889 30764TIP3 OH248865 0.195 3.422 12.468 0.0609 0.1310 0.3102 30764TIP3 H148866 0.279 3.378 12.482 0.1960 0.5656 0.9432 30764TIP3 H248867 0.130 3.362 12.504 0.2923 0.6664 1.6962 30765TIP3 OH248868 5.997 7.148 9.351 0.3015 0.2281 -0.4057 30765TIP3 H148869 5.983 7.203 9.274 1.3063 -0.6277 -1.2432 30765TIP3 H248870 6.049 7.074 9.318 -1.1377 -1.3191 0.6308 30766TIP3 OH248871 2.981 7.789 1.643 -0.3203 -0.1845 0.8375 30766TIP3 H148872 2.961 7.764 1.552 -1.5404 0.8824 0.7771 30766TIP3 H248873 3.027 7.713 1.679 1.8509 0.0556 -1.1910 30767TIP3 OH248874 6.853 4.440 4.245 0.2746 0.0667 0.5136 30767TIP3 H148875 6.808 4.489 4.177 2.2926 -1.4724 -2.1201 30767TIP3 H248876 6.846 4.496 4.323 0.5115 3.4865 -1.6878 30768TIP3 OH248877 7.883 5.335 3.733 -0.2288 0.1884 0.4084 30768TIP3 H148878 7.913 5.297 3.651 -1.4817 0.6826 -0.3189 30768TIP3 H248879 7.870 5.261 3.792 -0.0260 -0.2426 -0.0893 30769TIP3 OH248880 1.353 5.446 9.525 -0.1186 -0.0262 0.3076 30769TIP3 H148881 1.376 5.456 9.617 -1.9347 0.2142 0.7821 30769TIP3 H248882 1.432 5.471 9.477 1.8736 -2.9479 1.7834 30770TIP3 OH248883 10.344 4.350 9.075 0.0741 0.0003 -0.0157 30770TIP3 H148884 10.342 4.435 9.030 -0.0791 -0.9146 -1.8284 30770TIP3 H248885 10.286 4.362 9.151 -0.6615 1.2570 -0.7365 30771TIP3 OH248886 6.727 3.629 1.435 -0.0585 0.5061 -0.1696 30771TIP3 H148887 6.721 3.698 1.501 2.5265 0.0623 0.6354 30771TIP3 H248888 6.759 3.674 1.357 0.4273 0.4188 -0.0197 30772TIP3 OH248889 7.653 5.736 4.567 -0.0715 -0.7213 0.2179 30772TIP3 H148890 7.619 5.647 4.562 -0.1393 -0.7922 1.6208 30772TIP3 H248891 7.719 5.733 4.637 -2.1191 0.9387 2.3859 30773TIP3 OH248892 6.665 2.237 1.180 0.1304 0.4177 0.1508 30773TIP3 H148893 6.614 2.157 1.178 -0.9287 1.0734 -0.0088 30773TIP3 H248894 6.657 2.268 1.271 1.8833 -0.4759 0.6438 30774TIP3 OH248895 7.800 4.963 11.065 -0.6426 0.5654 -0.2566 30774TIP3 H148896 7.729 4.975 11.002 -0.9943 -0.4502 -0.0839 30774TIP3 H248897 7.761 4.984 11.149 -0.5790 0.5513 -0.2240 30775TIP3 OH248898 6.117 9.627 2.142 -0.3054 -0.2418 -0.0655 30775TIP3 H148899 6.167 9.598 2.066 0.4750 1.4216 -0.2259 30775TIP3 H248900 6.028 9.640 2.108 -0.1020 -0.0882 -0.5537 30776TIP3 OH248901 6.277 7.967 4.003 -0.0966 -0.3101 -0.1659 30776TIP3 H148902 6.182 7.968 3.988 -0.2198 -0.2559 0.5783 30776TIP3 H248903 6.303 7.877 3.988 -0.2226 -0.2677 -0.6455 30777TIP3 OH248904 6.135 7.198 0.349 -0.4073 0.4045 0.7428 30777TIP3 H148905 6.071 7.144 0.394 -0.0970 -0.7272 -0.1203 30777TIP3 H248906 6.132 7.282 0.394 -1.7498 0.0457 1.3688 30778TIP3 OH248907 9.399 9.603 12.575 0.0921 -0.8716 -0.1802 30778TIP3 H148908 9.458 9.601 12.500 1.3611 -1.3186 0.7903 30778TIP3 H248909 9.411 9.518 12.617 -0.6428 -0.6523 0.4913 30779TIP3 OH248910 4.538 10.905 5.068 0.8858 0.3364 -0.0404 30779TIP3 H148911 4.515 10.824 5.112 -0.7387 1.0270 0.4700 30779TIP3 H248912 4.521 10.889 4.975 -1.4733 0.6871 0.2710 30780TIP3 OH248913 1.951 9.706 2.314 -0.1862 -0.4347 0.4301 30780TIP3 H148914 1.920 9.643 2.379 1.7587 -0.6226 1.2760 30780TIP3 H248915 2.045 9.688 2.307 -0.0172 0.8087 -1.0941 30781TIP3 OH248916 6.689 6.579 3.541 -0.0511 0.4305 0.3308 30781TIP3 H148917 6.757 6.623 3.592 0.0919 0.6011 -0.0003 30781TIP3 H248918 6.678 6.635 3.464 -1.1073 0.8221 0.7493 30782TIP3 OH248919 5.731 5.226 4.980 -0.8180 -0.7474 -0.0952 30782TIP3 H148920 5.794 5.154 4.974 -1.6541 -1.6303 1.3009 30782TIP3 H248921 5.781 5.303 4.954 0.5696 -1.5699 0.0344 30783TIP3 OH248922 10.719 7.190 12.905 0.3187 1.2607 -0.2163 30783TIP3 H148923 10.766 7.110 12.930 -0.6235 0.9970 0.7952 30783TIP3 H248924 10.731 7.196 12.810 2.2313 1.1231 -0.0188 30784TIP3 OH248925 7.083 8.173 3.503 -0.2997 0.1105 -0.4346 30784TIP3 H148926 7.106 8.237 3.436 0.1764 0.8276 0.3880 30784TIP3 H248927 6.994 8.145 3.480 -0.0901 0.2355 -1.4319 30785TIP3 OH248928 7.106 10.058 9.718 -0.5591 0.1199 -0.0446 30785TIP3 H148929 7.119 10.105 9.636 -2.1882 0.3108 -0.2183 30785TIP3 H248930 7.014 10.033 9.718 -0.6119 0.1504 1.7355 30786TIP3 OH248931 8.740 9.654 2.618 0.2768 0.2611 0.1084 30786TIP3 H148932 8.790 9.710 2.558 0.1742 -1.1582 -1.4005 30786TIP3 H248933 8.711 9.581 2.563 0.7383 -1.4848 2.0469 30787TIP3 OH248934 1.747 10.573 12.450 -0.1248 0.2108 0.6608 30787TIP3 H148935 1.750 10.608 12.539 -1.5827 -1.9799 1.6324 30787TIP3 H248936 1.807 10.499 12.451 1.5810 1.4913 -0.8747 30788TIP3 OH248937 6.242 8.561 0.179 -0.2362 -0.0517 -0.2829 30788TIP3 H148938 6.236 8.656 0.170 0.3672 0.0620 0.4376 30788TIP3 H248939 6.159 8.528 0.144 -0.5639 0.7536 -0.2773 30789TIP3 OH248940 7.161 4.278 3.673 -0.2009 0.0390 0.3687 30789TIP3 H148941 7.136 4.349 3.613 -3.9247 -0.6871 0.8447 30789TIP3 H248942 7.153 4.199 3.620 0.7193 -0.2950 0.7149 30790TIP3 OH248943 9.323 6.326 3.671 0.0097 -0.3730 0.1079 30790TIP3 H148944 9.246 6.270 3.668 -0.4993 0.3039 0.2652 30790TIP3 H248945 9.384 6.287 3.609 -0.8943 -0.2934 -0.8629 30791TIP3 OH248946 8.045 4.919 1.822 0.3315 -0.2360 0.5577 30791TIP3 H148947 8.110 4.851 1.803 0.8202 -0.0550 1.5365 30791TIP3 H248948 8.097 4.997 1.839 -0.2557 0.7823 -1.9189 30792TIP3 OH248949 11.541 6.930 1.276 -0.0174 0.1000 0.3516 30792TIP3 H148950 11.495 6.847 1.281 -1.2275 0.6816 -0.5640 30792TIP3 H248951 11.536 6.955 1.184 0.3751 1.1614 0.5999 30793TIP3 OH248952 2.565 9.754 12.209 1.0330 -0.4776 0.9666 30793TIP3 H148953 2.531 9.842 12.218 1.8344 -0.1118 0.5834 30793TIP3 H248954 2.562 9.737 12.115 1.2775 -0.6879 0.9941 30794TIP3 OH248955 3.516 0.974 3.548 0.3913 -0.2031 0.2239 30794TIP3 H148956 3.551 0.901 3.599 1.2009 -1.3702 -1.9044 30794TIP3 H248957 3.423 0.954 3.537 0.0356 0.4254 1.7569 30795TIP3 OH248958 8.953 7.601 8.756 -0.0728 0.0786 -0.1509 30795TIP3 H148959 8.888 7.665 8.725 0.8603 1.0548 -0.1671 30795TIP3 H248960 9.009 7.587 8.680 -0.6843 -1.3333 -0.3637 30796TIP3 OH248961 9.654 8.506 11.756 -0.1648 0.2174 -0.2623 30796TIP3 H148962 9.647 8.576 11.821 -1.9498 0.7316 -0.9453 30796TIP3 H248963 9.664 8.552 11.673 0.0668 -0.3739 -0.5647 30797TIP3 OH248964 3.677 4.453 4.971 0.5250 -0.5559 0.0142 30797TIP3 H148965 3.687 4.392 5.044 -0.2068 -1.5481 -0.6991 30797TIP3 H248966 3.747 4.517 4.984 0.4206 -0.7292 1.5606 30798TIP3 OH248967 1.522 6.302 2.451 0.1693 -0.1286 -0.1797 30798TIP3 H148968 1.552 6.218 2.486 1.2847 0.4074 0.1781 30798TIP3 H248969 1.601 6.345 2.419 -0.4658 0.5708 -0.8385 30799TIP3 OH248970 4.145 7.670 0.552 -0.0084 0.3810 0.4668 30799TIP3 H148971 4.098 7.661 0.634 -0.9018 -1.0155 -0.1726 30799TIP3 H248972 4.145 7.765 0.534 -1.1122 0.5487 1.3129 30800TIP3 OH248973 7.154 7.695 0.194 -0.2849 0.2694 -0.2451 30800TIP3 H148974 7.077 7.710 0.249 1.2624 -0.5584 2.2972 30800TIP3 H248975 7.227 7.732 0.244 1.0033 1.3038 -2.7033 30801TIP3 OH248976 10.015 2.530 2.694 0.8173 0.2079 0.2637 30801TIP3 H148977 10.086 2.566 2.747 -0.6180 0.1338 2.3380 30801TIP3 H248978 9.983 2.455 2.744 -0.1344 -0.3161 -1.0781 30802TIP3 OH248979 4.162 6.990 1.453 -0.1403 0.4211 -0.7047 30802TIP3 H148980 4.104 7.034 1.515 0.2581 -2.4942 2.0297 30802TIP3 H248981 4.240 7.044 1.450 0.1392 0.3208 2.0582 30803TIP3 OH248982 2.640 8.315 3.634 0.4132 0.4504 -0.1124 30803TIP3 H148983 2.565 8.344 3.685 0.4184 0.5469 -0.1593 30803TIP3 H248984 2.691 8.262 3.695 0.5416 0.7614 0.0547 30804TIP3 OH248985 2.492 7.010 3.393 -0.2182 0.3839 0.3500 30804TIP3 H148986 2.555 6.944 3.420 -0.6673 0.1447 0.8035 30804TIP3 H248987 2.522 7.091 3.436 0.2740 0.4668 -0.1302 30805TIP3 OH248988 7.111 2.637 1.596 -0.0290 0.0560 0.0171 30805TIP3 H148989 7.096 2.715 1.650 1.3322 -0.1884 0.7897 30805TIP3 H248990 7.124 2.671 1.507 1.0991 0.7803 0.4390 30806TIP3 OH248991 2.778 0.959 12.110 -0.1562 0.0699 -0.3313 30806TIP3 H148992 2.841 0.905 12.063 -0.4818 -0.4526 -0.1681 30806TIP3 H248993 2.703 0.902 12.126 -1.1573 0.9996 -1.5215 30807TIP3 OH248994 9.181 5.544 9.638 0.2472 -0.3046 -0.8940 30807TIP3 H148995 9.226 5.565 9.720 0.9934 -1.1653 -1.0771 30807TIP3 H248996 9.168 5.449 9.641 -0.5265 -0.2239 -1.3703 30808TIP3 OH248997 4.078 0.851 13.574 0.1955 -0.4209 0.6709 30808TIP3 H148998 4.099 0.760 13.552 -0.9802 -0.4001 -0.6804 30808TIP3 H248999 4.113 0.903 13.503 0.2082 0.1215 1.0636 30809TIP3 OH249000 5.276 8.857 11.992 -0.4302 -0.2806 -0.2614 30809TIP3 H149001 5.349 8.834 12.051 0.1487 1.3263 -0.3219 30809TIP3 H249002 5.269 8.782 11.933 1.1493 -0.4836 -0.2261 30810TIP3 OH249003 5.959 10.290 0.612 0.1540 0.0633 -0.1771 30810TIP3 H149004 5.882 10.336 0.647 -1.3113 -1.0995 -1.6527 30810TIP3 H249005 5.955 10.203 0.653 -0.5848 -0.7102 -1.7725 30811TIP3 OH249006 2.565 7.191 10.852 -0.0460 -0.7055 -0.1553 30811TIP3 H149007 2.630 7.124 10.832 0.3039 -1.0683 1.9641 30811TIP3 H249008 2.525 7.162 10.934 -2.1638 0.0580 -0.8431 30812TIP3 OH249009 2.410 7.868 3.664 -0.0478 -0.8968 -0.1151 30812TIP3 H149010 2.397 7.955 3.701 0.9228 -0.7818 -0.0208 30812TIP3 H249011 2.504 7.851 3.675 0.2375 -0.9806 -2.2500 30813TIP3 OH249012 7.718 3.488 1.006 -0.0328 -0.2450 0.1392 30813TIP3 H149013 7.656 3.417 0.987 0.3614 -0.3712 -0.7475 30813TIP3 H249014 7.785 3.448 1.062 -0.0724 -0.4470 0.0424 30814TIP3 OH249015 4.228 4.067 11.644 0.0270 -0.0005 -0.5132 30814TIP3 H149016 4.228 4.110 11.558 -1.6726 -0.4920 -0.7961 30814TIP3 H249017 4.244 4.139 11.706 -0.8395 0.7264 -1.1057 30815TIP3 OH249018 5.362 5.676 2.592 0.1963 -0.4916 0.1599 30815TIP3 H149019 5.394 5.674 2.502 -0.1345 0.7186 -0.0016 30815TIP3 H249020 5.267 5.687 2.585 0.3856 2.4525 0.5744 30816TIP3 OH249021 9.548 10.597 11.358 -0.1651 -0.3507 -0.3470 30816TIP3 H149022 9.635 10.614 11.323 0.2423 -1.8052 -0.0825 30816TIP3 H249023 9.488 10.628 11.289 0.5721 -0.4025 -1.0273 30817TIP3 OH249024 3.691 1.646 1.333 -0.4758 0.0284 -0.1777 30817TIP3 H149025 3.739 1.668 1.253 -0.0283 0.3401 0.1692 30817TIP3 H249026 3.758 1.611 1.392 -0.7569 0.0388 0.1500 30818TIP3 OH249027 1.608 9.703 2.707 0.3835 0.4305 -0.3934 30818TIP3 H149028 1.592 9.613 2.680 1.5759 0.5148 -1.4608 30818TIP3 H249029 1.695 9.724 2.673 0.6872 1.5611 0.9599 30819TIP3 OH249030 7.995 2.623 1.957 -0.7540 0.1214 0.1856 30819TIP3 H149031 7.955 2.566 1.892 -3.6033 0.7612 1.2278 30819TIP3 H249032 8.064 2.569 1.997 -1.6145 -1.6590 -0.6209 30820TIP3 OH249033 1.247 1.814 1.193 0.0496 -0.1380 -0.3235 30820TIP3 H149034 1.224 1.758 1.267 -0.8588 1.9822 1.0670 30820TIP3 H249035 1.340 1.797 1.179 0.4407 -0.0274 1.8163 30821TIP3 OH249036 0.772 6.304 2.644 0.0158 0.4107 -0.5687 30821TIP3 H149037 0.758 6.382 2.698 -1.7955 -0.3896 0.2046 30821TIP3 H249038 0.818 6.336 2.566 1.6262 1.8023 0.8741 30822TIP3 OH249039 7.820 5.069 9.519 0.2849 -0.1722 -0.6039 30822TIP3 H149040 7.891 5.068 9.583 0.8069 -1.6375 -1.1666 30822TIP3 H249041 7.821 5.158 9.484 1.1873 0.1141 0.0997 30823TIP3 OH249042 0.533 3.481 11.746 0.0985 -0.1387 -0.4638 30823TIP3 H149043 0.540 3.497 11.840 0.2840 -0.1375 -0.4780 30823TIP3 H249044 0.454 3.529 11.719 0.3301 0.2826 -0.4007 30824TIP3 OH249045 10.061 1.642 1.792 0.5073 -0.1576 -0.1416 30824TIP3 H149046 10.075 1.713 1.854 0.6972 -1.7003 1.6704 30824TIP3 H249047 10.053 1.686 1.707 -0.9997 2.1456 1.0846 30825TIP3 OH249048 1.697 3.670 4.236 -0.7856 0.2592 0.3439 30825TIP3 H149049 1.676 3.710 4.152 0.3817 1.0281 0.4049 30825TIP3 H249050 1.720 3.743 4.293 1.4801 -0.4475 0.4339 30826TIP3 OH249051 9.873 0.484 11.258 -0.3076 -0.1056 -0.5306 30826TIP3 H149052 9.900 0.518 11.343 -1.3878 0.6029 -0.4551 30826TIP3 H249053 9.928 0.530 11.195 0.2076 -0.3243 -0.2395 30827TIP3 OH249054 6.675 11.046 3.612 -0.4440 -0.0598 0.0329 30827TIP3 H149055 6.692 10.979 3.677 -1.7045 -1.2540 -0.8216 30827TIP3 H249056 6.743 11.112 3.627 1.3542 -1.8895 0.3775 30828TIP3 OH249057 2.534 6.015 2.137 -0.2243 0.0656 0.1317 30828TIP3 H149058 2.546 6.075 2.063 -1.9988 -0.5425 -0.6912 30828TIP3 H249059 2.440 6.017 2.155 -0.2390 -1.9865 0.5030 30829TIP3 OH249060 9.626 4.622 4.670 0.7793 -0.1740 -0.2187 30829TIP3 H149061 9.667 4.678 4.735 -0.4837 -0.5889 1.0000 30829TIP3 H249062 9.631 4.671 4.588 -0.1734 1.6957 0.7763 30830TIP3 OH249063 0.274 0.561 12.033 -0.3983 0.0439 -0.4162 30830TIP3 H149064 0.343 0.593 12.091 -1.0695 0.6545 0.0586 30830TIP3 H249065 0.195 0.560 12.087 -0.8445 -0.2827 -1.0576 30831TIP3 OH249066 5.630 2.303 12.304 -0.1681 0.0965 -0.8868 30831TIP3 H149067 5.684 2.235 12.264 2.2568 0.8326 0.9040 30831TIP3 H249068 5.659 2.385 12.263 0.7722 0.5938 0.6856 30832TIP3 OH249069 0.437 6.306 4.872 0.2808 -0.3814 0.4480 30832TIP3 H149070 0.355 6.257 4.871 -0.4333 0.7980 -0.0170 30832TIP3 H249071 0.497 6.252 4.819 -0.4849 -0.7682 -0.0479 30833TIP3 OH249072 7.939 8.673 4.054 -0.0331 -0.7149 0.3143 30833TIP3 H149073 7.920 8.624 3.974 -2.3469 -0.1466 0.4316 30833TIP3 H249074 7.853 8.699 4.088 0.9071 -0.1682 2.5174 30834TIP3 OH249075 1.092 2.411 11.706 0.0076 0.0176 -0.5283 30834TIP3 H149076 1.064 2.496 11.672 2.3172 1.3010 0.5327 30834TIP3 H249077 1.039 2.398 11.785 -0.0857 0.6777 -0.4764 30835TIP3 OH249078 3.554 2.946 0.242 -0.8770 0.1004 -0.1698 30835TIP3 H149079 3.629 2.948 0.301 -0.8426 -1.8535 -0.0786 30835TIP3 H249080 3.552 2.856 0.209 -2.5321 0.4117 -1.0143 30836TIP3 OH249081 0.587 10.513 12.001 -0.4380 0.2066 -0.0239 30836TIP3 H149082 0.550 10.570 11.934 -0.9170 -2.0943 -1.8184 30836TIP3 H249083 0.534 10.530 12.079 -3.1185 -0.5345 -1.5831 30837TIP3 OH249084 10.389 8.020 4.138 0.5973 0.5522 0.0863 30837TIP3 H149085 10.390 8.022 4.042 -1.0271 -1.3714 -0.0396 30837TIP3 H249086 10.314 8.073 4.163 -0.0012 -0.2993 0.1655 30838TIP3 OH249087 5.584 6.994 12.443 0.3878 -0.4570 -0.0437 30838TIP3 H149088 5.529 6.929 12.487 -1.6030 1.1780 0.0786 30838TIP3 H249089 5.534 7.076 12.451 2.1888 0.8327 -1.2669 30839TIP3 OH249090 4.816 7.171 2.929 0.4585 -0.5626 0.1095 30839TIP3 H149091 4.904 7.132 2.926 1.0954 0.8557 -1.6037 30839TIP3 H249092 4.793 7.184 2.837 -1.9804 -1.7316 0.4860 30840TIP3 OH249093 0.774 8.623 13.061 0.5219 -0.1254 0.7812 30840TIP3 H149094 0.777 8.579 12.977 2.8597 0.0069 0.7333 30840TIP3 H249095 0.683 8.617 13.089 -0.2334 -0.4204 -1.6010 30841TIP3 OH249096 0.431 3.354 0.700 -0.4573 0.2677 0.3664 30841TIP3 H149097 0.437 3.278 0.642 0.1134 0.4747 0.1388 30841TIP3 H249098 0.446 3.429 0.642 -0.7372 0.5342 0.6354 30842TIP3 OH249099 5.660 7.286 3.798 0.0240 0.1086 -0.0050 30842TIP3 H149100 5.572 7.273 3.761 -0.6280 -1.0191 1.8222 30842TIP3 H249101 5.647 7.351 3.867 0.2923 -1.1116 1.2472 30843TIP3 OH249102 7.942 6.701 12.714 0.1198 0.1453 -0.5200 30843TIP3 H149103 7.896 6.767 12.767 0.1761 -1.0437 1.1080 30843TIP3 H249104 8.032 6.733 12.709 -0.1784 0.9483 -1.0952 30844TIP3 OH249105 0.631 0.578 12.653 -0.4058 0.2332 0.0845 30844TIP3 H149106 0.547 0.595 12.696 -0.0325 0.6122 0.6760 30844TIP3 H249107 0.608 0.561 12.561 -1.2878 -1.2155 0.5299 30845TIP3 OH249108 10.543 8.641 4.817 0.3791 -0.3201 0.4787 30845TIP3 H149109 10.623 8.591 4.833 1.8569 1.0953 -2.0619 30845TIP3 H249110 10.560 8.727 4.855 0.4544 0.2529 -0.8011 30846TIP3 OH249111 8.183 9.274 2.452 0.7562 -0.3624 0.5922 30846TIP3 H149112 8.210 9.353 2.404 -0.7835 0.2577 0.6768 30846TIP3 H249113 8.174 9.304 2.543 -1.2540 -0.2280 0.3877 30847TIP3 OH249114 1.672 2.866 12.255 -0.2625 0.2149 -0.1664 30847TIP3 H149115 1.600 2.929 12.254 0.1194 0.6592 -0.0129 30847TIP3 H249116 1.720 2.885 12.336 -0.5234 -0.7175 0.2268 30848TIP3 OH249117 9.273 10.671 10.553 -0.2756 -0.4728 0.5076 30848TIP3 H149118 9.320 10.638 10.630 0.4558 0.0799 0.3098 30848TIP3 H249119 9.193 10.710 10.589 -0.3181 -0.9072 0.9036 30849TIP3 OH249120 0.486 11.346 1.844 0.6964 0.3842 -0.5635 30849TIP3 H149121 0.538 11.265 1.844 0.2577 0.0925 0.2086 30849TIP3 H249122 0.549 11.415 1.864 1.1141 0.2618 -1.4369 30850TIP3 OH249123 9.102 9.375 0.452 0.0722 -0.2364 -0.0881 30850TIP3 H149124 9.110 9.344 0.542 -0.4915 2.4812 0.9998 30850TIP3 H249125 9.148 9.459 0.451 -2.3240 1.1927 -1.5078 30851TIP3 OH249126 9.334 5.944 2.223 -0.7877 -0.4959 -0.6313 30851TIP3 H149127 9.337 6.011 2.156 -1.3401 1.5807 1.2836 30851TIP3 H249128 9.289 5.870 2.182 -1.0023 0.6320 -2.5338 30852TIP3 OH249129 7.020 4.161 11.587 -0.4465 -0.5980 -0.1026 30852TIP3 H149130 7.080 4.097 11.550 1.2294 2.4429 -3.2039 30852TIP3 H249131 7.069 4.200 11.660 -0.4805 -1.0594 0.1754 30853TIP3 OH249132 4.430 8.813 1.630 -0.9807 0.4281 0.0230 30853TIP3 H149133 4.508 8.868 1.627 1.0254 -2.1527 1.2658 30853TIP3 H249134 4.396 8.825 1.719 -0.0236 -0.9023 0.5999 30854TIP3 OH249135 7.835 6.839 4.544 0.2927 -0.3356 0.1715 30854TIP3 H149136 7.772 6.810 4.610 1.1521 0.6616 1.4816 30854TIP3 H249137 7.788 6.831 4.461 -0.7148 -1.9358 0.8356 30855TIP3 OH249138 2.303 2.512 3.469 0.0421 -0.8231 0.5699 30855TIP3 H149139 2.316 2.595 3.515 0.7246 -0.9768 0.6745 30855TIP3 H249140 2.381 2.503 3.413 -0.8588 -0.5389 -0.7910 30856TIP3 OH249141 0.213 6.674 4.529 -0.1975 0.0254 -0.8013 30856TIP3 H149142 0.202 6.583 4.558 -0.1592 -0.2578 -1.6413 30856TIP3 H249143 0.237 6.667 4.437 0.2095 0.8805 -0.7695 30857TIP3 OH249144 10.506 11.280 1.375 0.6135 0.1112 0.4059 30857TIP3 H149145 10.496 11.246 1.464 -3.0895 -1.3257 -0.3732 30857TIP3 H249146 10.439 11.348 1.367 2.4146 1.8601 -0.6592 30858TIP3 OH249147 7.820 4.802 4.475 0.0830 0.3296 0.2168 30858TIP3 H149148 7.772 4.785 4.556 -2.4601 -1.2143 -1.4544 30858TIP3 H249149 7.873 4.723 4.462 0.7827 0.7409 0.5573 30859TIP3 OH249150 9.601 4.317 1.277 -0.0283 0.0870 0.8610 30859TIP3 H149151 9.687 4.289 1.248 0.3416 0.3594 1.6680 30859TIP3 H249152 9.565 4.367 1.204 0.5580 0.1073 0.5865 30860TIP3 OH249153 11.031 6.701 0.158 -0.4255 0.3802 -0.0146 30860TIP3 H149154 11.105 6.665 0.206 -0.2083 -0.5909 -1.0283 30860TIP3 H249155 11.010 6.782 0.203 -1.7567 -1.5613 3.2283 30861TIP3 OH249156 1.519 11.516 13.277 0.2140 -0.3848 0.4147 30861TIP3 H149157 1.525 11.612 13.284 0.3925 -0.1832 -1.7626 30861TIP3 H249158 1.448 11.501 13.216 0.2100 -1.6643 0.7045 30862TIP3 OH249159 7.520 6.655 9.305 0.2692 0.0290 -0.2730 30862TIP3 H149160 7.526 6.591 9.234 1.9567 -0.1362 -0.0159 30862TIP3 H249161 7.539 6.605 9.384 -0.1800 0.5003 0.1387 30863TIP3 OH249162 1.687 8.519 0.992 0.3332 -0.6746 0.9481 30863TIP3 H149163 1.681 8.424 0.987 -0.1397 -0.5945 -2.5955 30863TIP3 H249164 1.598 8.547 1.013 0.2507 -1.0172 1.0578 30864TIP3 OH249165 5.925 4.508 3.930 -0.0578 0.1496 0.0709 30864TIP3 H149166 5.965 4.573 3.989 -0.5924 0.5954 -0.0448 30864TIP3 H249167 5.875 4.561 3.868 2.0072 -0.1861 -1.9790 30865TIP3 OH249168 11.607 0.836 1.714 -0.1587 -0.1148 0.3214 30865TIP3 H149169 11.599 0.747 1.748 -0.2721 -0.3121 -0.2099 30865TIP3 H249170 11.666 0.828 1.639 -0.6676 0.1474 -0.1147 30866TIP3 OH249171 7.694 5.520 3.672 -0.0951 0.1220 -0.1881 30866TIP3 H149172 7.742 5.445 3.707 1.2326 0.3114 -1.5319 30866TIP3 H249173 7.715 5.592 3.732 2.0338 0.4083 -1.2102 30867TIP3 OH249174 8.193 8.292 2.253 -0.2307 -0.0204 0.1218 30867TIP3 H149175 8.154 8.205 2.247 1.0177 -0.5166 -1.4917 30867TIP3 H249176 8.209 8.305 2.347 1.8561 -2.6107 0.2497 30868TIP3 OH249177 9.699 8.333 4.252 0.1850 -0.2896 -0.5659 30868TIP3 H149178 9.695 8.409 4.194 0.4128 1.2505 1.3332 30868TIP3 H249179 9.785 8.340 4.293 -0.1162 -1.1254 0.2202 30869TIP3 OH249180 5.095 8.407 4.096 -0.6394 -0.4373 -0.1157 30869TIP3 H149181 5.175 8.407 4.150 -1.5794 -1.5903 1.3537 30869TIP3 H249182 5.054 8.492 4.114 0.0349 -0.0105 -0.5576 30870TIP3 OH249183 9.466 8.080 2.370 0.1997 0.0980 0.6449 30870TIP3 H149184 9.529 8.008 2.363 0.6133 0.4040 1.0760 30870TIP3 H249185 9.400 8.061 2.304 1.6260 0.6392 -1.0162 30871TIP3 OH249186 3.946 11.395 13.442 -0.0381 -0.2656 0.1597 30871TIP3 H149187 3.988 11.480 13.449 1.7410 -1.1008 0.0568 30871TIP3 H249188 3.863 11.405 13.489 1.1158 0.8945 2.0793 30872TIP3 OH249189 8.454 6.252 2.547 -0.2353 -0.4844 0.3416 30872TIP3 H149190 8.397 6.323 2.517 0.2869 0.3654 1.2792 30872TIP3 H249191 8.393 6.184 2.576 -0.7444 -0.5667 -0.8573 30873TIP3 OH249192 10.876 1.569 1.458 0.0295 -0.7929 0.0468 30873TIP3 H149193 10.957 1.542 1.500 1.0283 -1.9986 -2.4004 30873TIP3 H249194 10.881 1.664 1.452 0.5241 -0.7370 1.2757 30874TIP3 OH249195 8.510 10.014 4.056 0.1989 0.0690 0.3088 30874TIP3 H149196 8.437 10.072 4.078 1.0817 1.0311 0.7951 30874TIP3 H249197 8.561 10.008 4.136 1.8142 1.1628 -0.5826 30875TIP3 OH249198 11.562 8.269 13.504 0.3071 -0.0572 0.6665 30875TIP3 H149199 11.638 8.295 13.556 0.2863 0.4573 0.4544 30875TIP3 H249200 11.592 8.275 13.413 -0.0537 0.3862 0.5710 30876TIP3 OH249201 8.071 7.417 5.020 0.5316 0.0993 0.2330 30876TIP3 H149202 8.152 7.430 4.971 1.6771 1.0284 2.2632 30876TIP3 H249203 8.061 7.496 5.073 -1.6020 -0.0909 0.2295 30877TIP3 OH249204 1.494 1.048 3.075 0.5590 -0.4715 0.1410 30877TIP3 H149205 1.409 1.076 3.109 0.5247 -1.4986 0.9506 30877TIP3 H249206 1.557 1.105 3.118 0.3013 0.2221 -0.3809 30878TIP3 OH249207 0.114 2.358 12.893 -0.0472 0.1300 0.9608 30878TIP3 H149208 0.106 2.338 12.986 0.0216 -0.9659 0.7460 30878TIP3 H249209 0.028 2.393 12.869 -0.5004 -0.8072 1.1594 30879TIP3 OH249210 2.524 7.691 2.801 0.8154 -1.3714 -0.1363 30879TIP3 H149211 2.439 7.700 2.757 0.3878 0.7150 1.0219 30879TIP3 H249212 2.587 7.720 2.735 0.1735 1.8024 0.5009 30880TIP3 OH249213 10.717 5.562 3.326 0.6935 0.1117 -0.1468 30880TIP3 H149214 10.738 5.584 3.236 -1.1848 1.7206 -0.2782 30880TIP3 H249215 10.623 5.541 3.324 0.9876 -1.5163 1.1590 30881TIP3 OH249216 0.081 3.305 13.544 -0.3638 -0.2626 -0.0845 30881TIP3 H149217 0.167 3.263 13.548 -0.4207 -0.3483 0.2671 30881TIP3 H249218 0.026 3.242 13.497 -0.1900 -0.1238 -0.4846 30882TIP3 OH249219 9.649 7.036 12.372 0.2334 0.1744 0.0435 30882TIP3 H149220 9.655 7.004 12.282 -0.7914 0.4029 -0.1162 30882TIP3 H249221 9.710 6.980 12.421 0.0735 -0.6027 -0.6111 30883TIP3 OH249222 8.936 2.642 4.699 -0.1728 0.1301 0.5320 30883TIP3 H149223 8.842 2.656 4.690 -0.0287 0.8593 0.0866 30883TIP3 H249224 8.976 2.706 4.640 0.5370 -2.9675 -2.6259 30884TIP3 OH249225 8.044 6.489 3.674 0.5027 -0.1132 -0.1578 30884TIP3 H149226 7.975 6.542 3.634 1.3134 0.5056 -0.7664 30884TIP3 H249227 8.003 6.451 3.752 -0.3092 0.8208 -0.1145 30885TIP3 OH249228 8.491 3.331 2.368 -0.1619 -0.2692 -0.7806 30885TIP3 H149229 8.534 3.346 2.452 2.4238 -3.1912 -1.3913 30885TIP3 H249230 8.403 3.301 2.391 0.9575 -2.4878 1.0639 30886TIP3 OH249231 2.860 5.401 10.770 0.0195 0.4299 -0.6446 30886TIP3 H149232 2.872 5.358 10.855 2.7604 -2.6271 -2.3878 30886TIP3 H249233 2.767 5.420 10.767 -0.4931 -0.9067 2.3370 30887TIP3 OH249234 11.517 3.060 12.361 0.5763 0.1076 -0.2454 30887TIP3 H149235 11.429 3.073 12.396 0.2054 1.3446 -1.5574 30887TIP3 H249236 11.571 3.123 12.410 1.4439 -2.7184 2.7746 30888TIP3 OH249237 8.553 4.465 9.948 -0.3323 0.2083 -0.8203 30888TIP3 H149238 8.561 4.551 9.990 1.9755 -0.2067 -0.2673 30888TIP3 H249239 8.569 4.482 9.856 0.6332 0.3224 -0.6397 30889TIP3 OH249240 10.014 6.029 4.935 0.2406 0.7215 0.0174 30889TIP3 H149241 9.922 6.047 4.914 0.8024 3.4280 -0.4917 30889TIP3 H249242 10.023 5.935 4.921 -2.2082 0.5256 -0.8753 30890TIP3 OH249243 4.019 11.373 12.629 -0.4657 0.1473 0.6341 30890TIP3 H149244 3.973 11.398 12.709 -1.2144 1.6574 -0.2119 30890TIP3 H249245 4.084 11.443 12.617 -1.7437 1.1008 -1.1383 30891TIP3 OH249246 5.529 5.932 3.041 0.1643 -0.4287 -0.5308 30891TIP3 H149247 5.548 5.907 3.131 -0.0938 2.1309 0.3182 30891TIP3 H249248 5.583 6.009 3.026 -0.3088 -0.4093 -2.3412 30892TIP3 OH249249 11.246 2.420 2.350 0.2895 -0.4617 0.7567 30892TIP3 H149250 11.182 2.486 2.324 1.5114 0.2798 -0.5354 30892TIP3 H249251 11.208 2.337 2.321 -0.2481 -0.0685 0.3096 30893TIP3 OH249252 8.904 5.276 2.302 0.7272 0.4122 0.1715 30893TIP3 H149253 8.974 5.298 2.241 0.6441 0.8401 0.2290 30893TIP3 H249254 8.869 5.193 2.270 0.6097 0.6899 -0.4351 30894TIP3 OH249255 9.523 5.355 12.415 0.1299 -0.4039 -0.4191 30894TIP3 H149256 9.540 5.262 12.425 -0.0641 -0.2947 1.2054 30894TIP3 H249257 9.461 5.360 12.342 -0.7747 -1.6645 0.2123 30895TIP3 OH249258 5.366 6.541 4.645 0.5583 -0.6687 -0.1938 30895TIP3 H149259 5.283 6.507 4.611 0.7080 -1.0606 -0.1689 30895TIP3 H249260 5.341 6.586 4.725 0.2792 -0.2083 -0.5338 30896TIP3 OH249261 7.068 2.438 4.453 0.2436 0.1004 -1.2385 30896TIP3 H149262 7.072 2.363 4.512 -0.4933 1.3998 0.5742 30896TIP3 H249263 6.976 2.465 4.455 -0.1072 -0.5231 -4.0127 30897TIP3 OH249264 11.354 2.845 12.723 0.3382 0.0581 0.2401 30897TIP3 H149265 11.419 2.781 12.755 0.8554 0.2992 -0.3187 30897TIP3 H249266 11.306 2.870 12.802 0.3420 -0.7770 0.5233 30898TIP3 OH249267 8.488 8.912 2.574 0.5644 0.1519 0.2396 30898TIP3 H149268 8.455 8.910 2.484 2.3666 0.3030 -0.4794 30898TIP3 H249269 8.462 8.997 2.607 -1.7033 -0.5953 0.5527 30899TIP3 OH249270 10.495 0.021 3.119 -0.4203 0.6948 -0.0393 30899TIP3 H149271 10.467 -0.045 3.182 0.3730 -0.9320 -1.3049 30899TIP3 H249272 10.504 0.101 3.170 0.4719 -0.6099 1.9909 30900TIP3 OH249273 6.225 0.515 3.641 0.2456 -0.2065 0.6202 30900TIP3 H149274 6.191 0.604 3.638 2.3088 0.6206 -0.7728 30900TIP3 H249275 6.182 0.470 3.569 0.3085 0.1147 0.3821 30901TIP3 OH249276 10.167 5.903 3.407 0.5777 0.6082 0.3710 30901TIP3 H149277 10.131 5.961 3.474 1.8048 -0.2793 1.8877 30901TIP3 H249278 10.131 5.817 3.428 2.6740 -0.1115 1.3321 30902TIP3 OH249279 7.363 2.120 11.842 -0.0679 0.5075 -0.1973 30902TIP3 H149280 7.301 2.191 11.826 -1.2789 -0.8952 -2.2463 30902TIP3 H249281 7.311 2.040 11.829 1.8294 -0.7462 -0.4516 30903TIP3 OH249282 9.063 3.824 9.893 0.3170 -0.3497 0.9438 30903TIP3 H149283 9.131 3.756 9.892 0.6017 -0.0696 0.5588 30903TIP3 H249284 9.110 3.904 9.870 -0.0481 -0.0536 1.2222 30904TIP3 OH249285 11.409 6.148 11.941 0.3537 0.4068 0.1349 30904TIP3 H149286 11.409 6.183 11.851 -0.8501 0.1926 0.0366 30904TIP3 H249287 11.470 6.204 11.988 1.8328 -0.1253 -1.0598 30905TIP3 OH249288 0.265 2.779 13.440 -0.1669 0.2398 -0.7945 30905TIP3 H149289 0.291 2.753 13.351 -0.0827 0.1179 -0.7337 30905TIP3 H249290 0.179 2.739 13.452 0.3540 -0.7761 -0.3588 30906TIP3 OH249291 10.131 8.061 10.836 -0.3655 -0.2895 -0.3768 30906TIP3 H149292 10.137 8.133 10.899 0.9298 -0.7858 0.0827 30906TIP3 H249293 10.041 8.067 10.802 -0.9437 0.2759 1.1543 30907TIP3 OH249294 5.841 1.426 3.814 -0.3987 0.2612 -0.0062 30907TIP3 H149295 5.864 1.513 3.780 0.8298 0.9333 2.3471 30907TIP3 H249296 5.771 1.443 3.877 -0.1819 -0.4513 0.4348 30908TIP3 OH249297 6.018 8.581 1.909 0.0383 0.4993 0.3978 30908TIP3 H149298 6.076 8.511 1.879 1.2460 1.8737 -0.6160 30908TIP3 H249299 6.057 8.611 1.991 0.1198 0.6784 0.2934 30909TIP3 OH249300 7.845 3.207 11.494 0.0509 0.5957 -0.5386 30909TIP3 H149301 7.754 3.233 11.509 0.0263 1.9480 -2.6091 30909TIP3 H249302 7.890 3.227 11.576 -1.2695 1.1157 0.0812 30910TIP3 OH249303 0.131 9.936 3.064 -0.7325 0.5634 0.3702 30910TIP3 H149304 0.174 9.872 3.008 -0.5775 0.3629 0.7166 30910TIP3 H249305 0.172 9.924 3.150 -0.3665 1.4390 0.3276 30911TIP3 OH249306 0.436 6.632 4.206 0.2564 -0.2946 0.1178 30911TIP3 H149307 0.507 6.586 4.163 -0.5932 -1.7139 0.1917 30911TIP3 H249308 0.367 6.639 4.140 -0.3358 -0.8071 0.6717 30912TIP3 OH249309 6.557 3.120 12.816 0.1364 -0.3000 0.0794 30912TIP3 H149310 6.542 3.140 12.724 1.6258 -1.1452 -0.3805 30912TIP3 H249311 6.501 3.182 12.864 -2.2681 -1.2213 -1.3836 30913TIP3 OH249312 3.312 4.877 3.724 -0.4163 -0.6309 -0.1550 30913TIP3 H149313 3.223 4.850 3.701 -0.4264 -0.3262 -0.4804 30913TIP3 H249314 3.366 4.801 3.705 -0.6501 -0.9241 0.3405 30914TIP3 OH249315 5.032 4.486 11.563 0.1176 -0.3402 0.4193 30914TIP3 H149316 5.001 4.540 11.636 1.3120 0.5697 0.2756 30914TIP3 H249317 4.984 4.518 11.487 -2.0169 -2.0748 0.9410 30915TIP3 OH249318 10.417 -0.006 10.999 -0.1434 -0.0504 0.2040 30915TIP3 H149319 10.382 0.082 10.990 1.3819 0.5444 -0.1935 30915TIP3 H249320 10.483 0.000 11.068 -0.6556 -1.1007 0.8239 30916TIP3 OH249321 7.723 2.787 2.293 0.0045 -0.3109 -0.2440 30916TIP3 H149322 7.691 2.745 2.374 -2.7167 1.3764 -0.3041 30916TIP3 H249323 7.732 2.715 2.231 -1.3302 -1.2452 0.5837 30917TIP3 OH249324 11.098 5.093 3.003 0.3544 0.3257 0.2304 30917TIP3 H149325 11.028 5.033 2.978 -1.3045 1.5308 1.6927 30917TIP3 H249326 11.178 5.050 2.974 -0.9848 -0.9224 -1.9102 30918TIP3 OH249327 1.576 6.088 10.640 0.1123 0.0084 -0.6644 30918TIP3 H149328 1.639 6.060 10.706 1.8450 2.3367 -1.2035 30918TIP3 H249329 1.522 6.153 10.685 0.4476 0.6404 -1.1591 30919TIP3 OH249330 0.109 8.783 4.300 -0.1046 0.0369 0.2352 30919TIP3 H149331 0.111 8.799 4.206 0.3406 0.0413 0.2455 30919TIP3 H249332 0.197 8.803 4.331 -0.5402 1.1326 0.8376 30920TIP3 OH249333 6.964 6.022 3.267 -0.3498 -0.1464 -0.2683 30920TIP3 H149334 7.005 6.019 3.180 -1.3456 -0.3886 -0.7430 30920TIP3 H249335 6.899 5.952 3.265 -1.4291 0.8067 0.1262 30921TIP3 OH249336 5.560 8.593 13.049 0.1932 0.6251 0.1337 30921TIP3 H149337 5.625 8.609 13.118 -0.5336 0.5123 0.8616 30921TIP3 H249338 5.604 8.536 12.987 -0.2416 -2.3822 2.3413 30922TIP3 OH249339 10.222 2.786 1.915 0.2584 0.3852 0.2290 30922TIP3 H149340 10.248 2.773 1.824 0.3147 1.8316 0.0194 30922TIP3 H249341 10.195 2.877 1.920 0.6014 0.4357 1.7546 30923TIP3 OH249342 5.992 10.982 0.798 -0.4145 -0.0736 -0.4541 30923TIP3 H149343 6.047 11.055 0.770 1.6301 -0.6359 1.7801 30923TIP3 H249344 5.929 11.021 0.859 0.3770 -0.0621 0.3766 30924TIP3 OH249345 7.539 8.492 3.366 0.7590 1.0313 -0.6682 30924TIP3 H149346 7.480 8.507 3.293 0.3981 -1.3319 -0.9352 30924TIP3 H249347 7.482 8.483 3.442 0.8027 -0.4123 -0.7834 30925TIP3 OH249348 11.620 6.162 12.686 0.1194 -0.1964 0.7010 30925TIP3 H149349 11.562 6.091 12.715 0.5026 0.1000 2.2851 30925TIP3 H249350 11.675 6.180 12.762 0.6705 1.1555 0.0035 30926TIP3 OH249351 5.257 6.072 0.293 -0.8297 -0.0666 0.2669 30926TIP3 H149352 5.281 6.023 0.214 -0.3071 -0.3540 0.5989 30926TIP3 H249353 5.197 6.139 0.262 2.8186 2.8697 -1.2526 30927TIP3 OH249354 1.431 0.316 11.629 0.3810 -0.5693 -0.0336 30927TIP3 H149355 1.374 0.323 11.705 0.7151 0.2688 0.1523 30927TIP3 H249356 1.370 0.306 11.555 0.0366 -0.7623 0.2719 30928TIP3 OH249357 6.685 1.074 13.534 0.1883 -0.0229 0.2386 30928TIP3 H149358 6.757 1.067 13.598 0.4510 0.0258 -0.0486 30928TIP3 H249359 6.625 1.004 13.557 -0.1465 0.5264 1.0849 30929TIP3 OH249360 10.878 4.440 3.401 0.6554 -0.2839 0.1640 30929TIP3 H149361 10.893 4.407 3.490 0.8415 0.5713 0.4540 30929TIP3 H249362 10.852 4.362 3.352 1.7174 -0.9926 0.6811 30930TIP3 OH249363 6.645 7.125 2.654 -0.5297 0.0108 -0.0817 30930TIP3 H149364 6.648 7.035 2.621 2.2937 -0.1530 0.3436 30930TIP3 H249365 6.552 7.146 2.658 -1.2891 -2.8518 -0.2799 30931TIP3 OH249366 7.759 8.368 4.005 -0.0522 0.0452 -0.2755 30931TIP3 H149367 7.811 8.334 4.077 0.7903 2.6273 0.4497 30931TIP3 H249368 7.822 8.383 3.935 -0.6095 -0.9728 -1.0216 30932TIP3 OH249369 1.239 4.368 12.962 -0.1491 -0.2970 -0.0381 30932TIP3 H149370 1.229 4.284 13.006 -1.6680 0.3405 0.9320 30932TIP3 H249371 1.276 4.426 13.029 0.2293 -0.0122 -0.4836 30933TIP3 OH249372 7.184 0.983 1.848 0.4218 -0.0154 0.4736 30933TIP3 H149373 7.137 0.900 1.846 -0.6682 0.5737 0.8155 30933TIP3 H249374 7.165 1.020 1.934 0.4369 0.8421 0.1204 30934TIP3 OH249375 9.712 2.696 12.918 0.2486 -0.3135 -0.3059 30934TIP3 H149376 9.652 2.769 12.903 0.1166 -0.6669 -1.6391 30934TIP3 H249377 9.785 2.734 12.966 -0.1649 0.5353 -0.3331 30935TIP3 OH249378 4.078 2.928 1.826 -0.9979 -0.0105 0.9882 30935TIP3 H149379 4.105 3.008 1.782 -0.9848 -0.3480 0.3729 30935TIP3 H249380 4.144 2.863 1.802 -2.9324 -1.2199 -1.6803 30936TIP3 OH249381 10.984 10.771 1.765 0.1492 0.7957 0.5738 30936TIP3 H149382 10.927 10.771 1.842 -0.2557 -1.3788 0.3345 30936TIP3 H249383 11.070 10.745 1.797 -0.0112 -0.0774 0.3182 30937TIP3 OH249384 9.908 11.031 2.612 0.3910 0.5808 0.1483 30937TIP3 H149385 9.887 10.988 2.529 -2.2267 -0.1320 1.0901 30937TIP3 H249386 9.872 11.120 2.603 -0.3712 0.3360 0.6835 30938TIP3 OH249387 5.964 6.003 1.450 -0.2577 0.3461 0.5499 30938TIP3 H149388 6.044 6.009 1.502 0.3854 0.5923 -0.4362 30938TIP3 H249389 5.936 6.094 1.439 0.4337 0.4207 -0.7492 30939TIP3 OH249390 2.737 7.064 4.345 0.4687 0.4084 0.2509 30939TIP3 H149391 2.759 6.971 4.353 -1.2272 0.0854 1.6800 30939TIP3 H249392 2.787 7.107 4.415 1.4632 0.6558 -0.5780 30940TIP3 OH249393 3.675 3.169 4.458 0.0134 0.3607 0.3376 30940TIP3 H149394 3.699 3.226 4.532 -2.3545 -2.8049 3.9203 30940TIP3 H249395 3.734 3.094 4.466 0.3447 0.3568 -1.6984 30941TIP3 OH249396 0.371 5.978 12.285 -0.1189 0.4419 -0.4001 30941TIP3 H149397 0.391 6.042 12.353 1.8093 -1.5166 1.0444 30941TIP3 H249398 0.454 5.967 12.237 0.5100 -2.7830 1.1388 30942TIP3 OH249399 6.618 8.423 10.581 0.0899 -0.3056 -0.2199 30942TIP3 H149400 6.607 8.518 10.574 0.5380 -0.1480 1.0829 30942TIP3 H249401 6.537 8.393 10.623 0.3375 -0.3913 0.1932 30943TIP3 OH249402 4.070 3.334 1.192 0.0271 0.0997 0.5837 30943TIP3 H149403 4.105 3.345 1.104 -0.8045 0.5547 0.2994 30943TIP3 H249404 4.143 3.356 1.250 0.7818 -0.8396 0.0251 30944TIP3 OH249405 4.053 10.092 0.691 0.6801 -0.4494 -0.1743 30944TIP3 H149406 4.020 10.141 0.616 -1.0128 -0.1716 0.6978 30944TIP3 H249407 4.084 10.010 0.655 0.9198 0.1190 -1.3033 30945TIP3 OH249408 5.609 7.624 11.495 -0.2145 -0.3906 0.0301 30945TIP3 H149409 5.695 7.583 11.493 -0.0033 0.0065 -2.4069 30945TIP3 H249410 5.548 7.551 11.489 0.0816 -0.5436 -1.4788 30946TIP3 OH249411 1.049 0.523 4.123 0.1295 -0.5185 -0.0963 30946TIP3 H149412 1.059 0.575 4.203 0.8700 -0.2638 -0.3446 30946TIP3 H249413 1.119 0.458 4.128 1.0285 0.3226 -1.1450 30947TIP3 OH249414 7.226 6.297 9.665 0.3201 0.1793 -0.1998 30947TIP3 H149415 7.204 6.365 9.728 0.1153 -0.8366 0.8787 30947TIP3 H249416 7.173 6.221 9.692 1.1619 -0.6581 -0.8221 30948TIP3 OH249417 4.957 0.293 4.345 -0.0510 -0.1637 -0.1030 30948TIP3 H149418 4.869 0.264 4.371 -0.0849 1.6844 2.2038 30948TIP3 H249419 5.010 0.283 4.425 0.9844 1.7968 -0.4841 30949TIP3 OH249420 3.116 8.469 2.893 -0.3696 -0.0601 0.2921 30949TIP3 H149421 3.148 8.458 2.982 -2.0290 -0.2733 0.8977 30949TIP3 H249422 3.092 8.381 2.865 0.4009 -0.0376 -0.4943 30950TIP3 OH249423 1.661 9.151 1.706 0.0385 0.0648 0.1056 30950TIP3 H149424 1.635 9.198 1.786 0.3088 0.0107 0.2257 30950TIP3 H249425 1.592 9.085 1.694 -0.4276 0.5870 -0.1519 30951TIP3 OH249426 9.616 7.612 1.032 -0.0254 -0.2404 -0.3379 30951TIP3 H149427 9.546 7.552 1.005 -2.0538 1.9680 -0.2528 30951TIP3 H249428 9.574 7.697 1.038 2.3696 0.9386 1.1806 30952TIP3 OH249429 1.886 8.473 1.582 -0.1718 0.4802 0.1283 30952TIP3 H149430 1.980 8.472 1.562 -0.3672 1.6005 -1.0071 30952TIP3 H249431 1.872 8.397 1.639 1.2963 -0.0931 -0.2360 30953TIP3 OH249432 3.274 10.005 2.770 0.0086 -0.1507 0.3523 30953TIP3 H149433 3.300 9.946 2.700 -1.7635 -0.6759 0.0980 30953TIP3 H249434 3.281 10.093 2.732 0.3997 -0.3346 -0.0102 30954TIP3 OH249435 7.514 10.065 2.359 0.6364 0.6718 0.9495 30954TIP3 H149436 7.442 10.056 2.296 1.6774 0.0583 -0.2059 30954TIP3 H249437 7.487 10.011 2.434 0.3778 -0.5122 0.0446 30955TIP3 OH249438 2.511 10.472 1.442 -0.4629 0.0712 -0.6979 30955TIP3 H149439 2.596 10.496 1.404 -0.1551 1.2079 0.6402 30955TIP3 H249440 2.448 10.519 1.388 -0.1727 0.1889 -0.9430 30956TIP3 OH249441 3.351 4.072 4.251 -0.2207 0.4363 0.3859 30956TIP3 H149442 3.384 4.059 4.162 0.9454 2.0357 0.5595 30956TIP3 H249443 3.352 3.984 4.290 -2.5148 -0.6640 -1.7015 30957TIP3 OH249444 5.169 4.779 4.848 -0.2126 -0.0451 -0.0454 30957TIP3 H149445 5.259 4.775 4.879 -0.7649 -0.8485 1.5361 30957TIP3 H249446 5.129 4.849 4.899 -0.4886 0.3233 -0.7528 30958TIP3 OH249447 0.803 3.006 10.118 0.2840 -0.3276 -0.4021 30958TIP3 H149448 0.803 2.969 10.206 -0.3406 -1.1544 -0.7401 30958TIP3 H249449 0.891 3.042 10.107 1.3727 -2.8381 -0.5334 30959TIP3 OH249450 10.567 9.735 0.488 -0.4073 -0.2191 0.8253 30959TIP3 H149451 10.536 9.668 0.427 0.3217 0.4115 -0.2641 30959TIP3 H249452 10.662 9.738 0.474 -0.3616 0.6355 1.2714 30960TIP3 OH249453 0.247 10.139 4.511 0.6059 -1.2432 0.2924 30960TIP3 H149454 0.236 10.134 4.606 -0.4888 -0.1561 0.2428 30960TIP3 H249455 0.309 10.210 4.497 -0.9780 0.1657 0.1355 30961TIP3 OH249456 0.568 9.031 5.150 0.3804 -0.2991 0.3984 30961TIP3 H149457 0.601 9.120 5.162 1.1519 -0.4415 -0.5116 30961TIP3 H249458 0.476 9.036 5.175 0.1927 0.9650 -0.4399 30962TIP3 OH249459 1.122 7.400 1.026 0.6028 0.5021 0.6528 30962TIP3 H149460 1.188 7.450 1.075 0.1977 1.0528 0.6507 30962TIP3 H249461 1.042 7.451 1.037 -0.6120 -1.7218 3.2846 30963TIP3 OH249462 1.833 9.518 3.166 0.0073 0.7642 -0.0795 30963TIP3 H149463 1.749 9.485 3.132 -1.0009 3.1403 -0.1122 30963TIP3 H249464 1.880 9.549 3.089 0.6803 0.0127 0.0133 30964TIP3 OH249465 6.551 8.551 11.289 -0.2178 -0.0528 -0.3690 30964TIP3 H149466 6.555 8.620 11.223 -1.6574 0.4353 0.0261 30964TIP3 H249467 6.506 8.591 11.363 1.1531 -0.6556 0.8524 30965TIP3 OH249468 1.409 7.050 4.505 0.0684 0.6231 -0.0236 30965TIP3 H149469 1.330 7.084 4.464 -0.4856 -1.3772 -0.7176 30965TIP3 H249470 1.480 7.098 4.464 -0.6567 0.8203 -1.0834 30966TIP3 OH249471 0.818 8.755 4.494 -0.2813 0.4502 0.4179 30966TIP3 H149472 0.837 8.685 4.556 2.3141 -0.1623 -0.9513 30966TIP3 H249473 0.755 8.716 4.432 0.5375 -0.4307 0.1229 30967TIP3 OH249474 8.936 1.143 2.165 -0.1555 -0.0072 0.0357 30967TIP3 H149475 8.926 1.081 2.238 -0.7145 -0.0122 -0.0392 30967TIP3 H249476 8.846 1.162 2.138 0.0410 0.2447 -0.4443 30968TIP3 OH249477 7.018 6.211 0.724 0.2185 0.1884 -0.2144 30968TIP3 H149478 7.069 6.204 0.643 -0.0789 1.3399 -0.5216 30968TIP3 H249479 7.063 6.278 0.775 -0.9248 1.1937 -0.4738 30969TIP3 OH249480 3.827 8.200 10.982 -0.5289 0.1125 0.3177 30969TIP3 H149481 3.871 8.241 10.908 -1.7014 1.4247 0.3066 30969TIP3 H249482 3.795 8.116 10.948 0.7395 -0.2497 -0.0372 30970TIP3 OH249483 10.271 2.061 3.700 -0.0849 0.0463 -0.4058 30970TIP3 H149484 10.203 1.994 3.704 -0.7975 0.7554 -0.4936 30970TIP3 H249485 10.241 2.130 3.759 -0.1986 1.0504 -1.6080 30971TIP3 OH249486 3.105 5.003 9.409 0.2777 0.0357 0.0909 30971TIP3 H149487 3.169 4.931 9.408 0.9368 0.6219 -1.2116 30971TIP3 H249488 3.129 5.054 9.487 0.0352 -0.9301 0.8213 30972TIP3 OH249489 4.410 2.475 2.915 0.1825 -0.3562 -0.0340 30972TIP3 H149490 4.487 2.436 2.874 0.7407 -1.7058 2.1684 30972TIP3 H249491 4.445 2.541 2.975 -0.5536 0.7421 -0.7719 30973TIP3 OH249492 9.869 10.050 2.568 -0.0716 -0.3370 0.5116 30973TIP3 H149493 9.798 10.114 2.570 0.7995 0.6975 -0.3181 30973TIP3 H249494 9.920 10.067 2.648 -1.0301 -1.4563 1.4034 30974TIP3 OH249495 11.578 8.424 10.446 -0.0746 -0.0500 -0.3173 30974TIP3 H149496 11.604 8.426 10.353 0.5829 0.3664 -0.1349 30974TIP3 H249497 11.558 8.332 10.463 -1.7964 0.1083 -1.2803 30975TIP3 OH249498 5.195 2.122 2.342 0.1866 0.3629 -0.1021 30975TIP3 H149499 5.135 2.086 2.407 1.1744 -0.6301 0.2892 30975TIP3 H249500 5.144 2.191 2.298 -0.8431 0.3338 0.9893 30976TIP3 OH249501 10.010 10.295 4.132 0.1966 0.0877 -0.2370 30976TIP3 H149502 10.015 10.206 4.167 -1.3817 -0.0435 -0.2904 30976TIP3 H249503 10.102 10.320 4.117 0.6315 -2.7545 -3.4466 30977TIP3 OH249504 9.203 5.418 3.950 -0.5025 0.0198 0.1725 30977TIP3 H149505 9.245 5.498 3.919 3.5888 -1.9513 -0.0844 30977TIP3 H249506 9.205 5.359 3.875 -0.7247 -1.2355 1.1219 30978TIP3 OH249507 9.925 6.702 0.128 -0.3783 1.2003 -0.0459 30978TIP3 H149508 9.980 6.779 0.142 1.0492 0.3007 -0.4075 30978TIP3 H249509 9.954 6.639 0.194 -0.2384 0.3399 -0.8878 30979TIP3 OH249510 9.075 2.735 9.116 -0.4850 -0.3431 -0.2126 30979TIP3 H149511 9.098 2.725 9.024 -0.6164 -0.0073 -0.2815 30979TIP3 H249512 9.035 2.651 9.139 -0.2615 -0.5029 -0.4049 30980TIP3 OH249513 8.990 7.811 12.256 -0.4995 0.1885 -0.7507 30980TIP3 H149514 8.952 7.743 12.311 -0.0669 0.5010 -0.0422 30980TIP3 H249515 9.007 7.884 12.317 0.4394 0.3581 -1.1903 30981TIP3 OH249516 9.208 2.303 3.206 -0.2361 0.2899 -1.0559 30981TIP3 H149517 9.294 2.322 3.243 0.7392 0.0733 -3.1013 30981TIP3 H249518 9.158 2.384 3.220 0.8547 1.0426 -1.3739 30982TIP3 OH249519 8.208 3.306 2.452 -0.4181 -0.4391 0.2223 30982TIP3 H149520 8.215 3.293 2.547 0.1917 0.4148 0.3071 30982TIP3 H249521 8.176 3.395 2.442 3.4136 1.0803 -0.3542 30983TIP3 OH249522 10.298 2.874 10.127 -0.0748 -0.1976 0.2104 30983TIP3 H149523 10.354 2.893 10.203 -2.1451 0.9717 1.5254 30983TIP3 H249524 10.238 2.806 10.158 -0.8846 0.2333 -0.3882 30984TIP3 OH249525 5.024 6.933 3.171 -0.3443 0.3128 0.0537 30984TIP3 H149526 4.954 6.940 3.236 -1.3657 1.1005 -1.0947 30984TIP3 H249527 5.048 6.840 3.172 -1.8239 -0.0965 0.0657 30985TIP3 OH249528 2.619 9.277 2.437 -0.4638 -0.1313 -0.0858 30985TIP3 H149529 2.553 9.210 2.420 0.1713 -0.6441 -0.5940 30985TIP3 H249530 2.611 9.337 2.363 -1.0150 0.3601 0.3560 30986TIP3 OH249531 10.758 10.299 0.543 -0.2964 -0.1705 -0.1534 30986TIP3 H149532 10.742 10.288 0.449 0.3379 3.4978 -0.8608 30986TIP3 H249533 10.680 10.264 0.585 -1.2403 -0.5905 -2.1341 30987TIP3 OH249534 7.124 9.150 4.448 0.1536 0.2036 -0.2296 30987TIP3 H149535 7.061 9.154 4.520 -0.9131 2.5497 -1.2140 30987TIP3 H249536 7.101 9.071 4.400 -0.3141 -0.3744 0.9007 30988TIP3 OH249537 4.676 5.848 2.814 0.0603 0.0036 -0.0181 30988TIP3 H149538 4.745 5.914 2.826 -0.0709 0.3410 -1.0267 30988TIP3 H249539 4.597 5.890 2.849 0.3238 -0.3316 1.0151 30989TIP3 OH249540 8.341 4.737 2.191 -0.1188 -0.3887 0.8669 30989TIP3 H149541 8.323 4.647 2.164 -2.3324 -1.0251 3.9679 30989TIP3 H249542 8.423 4.731 2.241 -0.6412 -0.8511 1.6855 30990TIP3 OH249543 0.754 0.093 8.841 0.0685 0.2328 -0.1803 30990TIP3 H149544 0.712 0.072 8.758 3.5472 -0.1460 -2.0125 30990TIP3 H249545 0.775 0.007 8.879 1.3267 0.3959 -0.4949 30991TIP3 OH249546 8.546 8.785 0.953 -0.1472 0.6190 -0.2066 30991TIP3 H149547 8.532 8.850 0.884 -1.2606 0.0657 -0.5240 30991TIP3 H249548 8.462 8.778 0.997 -1.3139 -3.3109 -2.5562 30992TIP3 OH249549 11.439 3.134 0.397 -0.0075 -0.7186 -0.5869 30992TIP3 H149550 11.495 3.064 0.431 -0.4782 -0.7339 0.1833 30992TIP3 H249551 11.368 3.140 0.461 0.7786 1.4273 0.1836 30993TIP3 OH249552 2.151 2.386 0.543 -0.0443 -0.1008 0.4683 30993TIP3 H149553 2.166 2.476 0.513 -0.7812 0.6340 2.1816 30993TIP3 H249554 2.238 2.352 0.563 0.1382 0.8394 1.3882 30994TIP3 OH249555 1.986 2.257 12.527 0.3589 -0.4137 0.6143 30994TIP3 H149556 1.956 2.194 12.592 1.4933 -0.7006 0.8794 30994TIP3 H249557 1.905 2.296 12.493 -0.2529 0.3254 2.7493 30995TIP3 OH249558 11.354 2.176 0.462 0.0792 0.2780 -0.0521 30995TIP3 H149559 11.393 2.244 0.407 -0.9234 0.4685 -0.5566 30995TIP3 H249560 11.416 2.104 0.459 2.1517 1.8158 2.0639 30996TIP3 OH249561 8.243 6.017 0.742 0.4088 0.1796 0.4909 30996TIP3 H149562 8.165 6.035 0.795 0.7474 -0.9749 1.4297 30996TIP3 H249563 8.259 6.098 0.694 -1.6080 0.3101 -0.0489 30997TIP3 OH249564 8.141 3.754 10.328 0.1209 0.1228 0.3199 30997TIP3 H149565 8.156 3.668 10.290 -0.0391 0.7879 -1.2964 30997TIP3 H249566 8.106 3.735 10.416 0.6845 -1.4372 0.2349 30998TIP3 OH249567 0.182 1.118 9.928 0.1715 -0.1542 -0.4426 30998TIP3 H149568 0.214 1.178 9.861 -1.2302 -1.0417 -1.9846 30998TIP3 H249569 0.261 1.079 9.965 0.9876 0.1532 -1.7901 30999TIP3 OH249570 2.590 1.399 3.257 -0.0275 -0.1570 -0.2567 30999TIP3 H149571 2.601 1.352 3.175 -0.4599 0.5779 -0.7514 30999TIP3 H249572 2.496 1.395 3.275 -0.0503 0.3748 -0.2286 31000TIP3 OH249573 0.461 9.024 12.784 -0.3339 0.2930 -0.6862 31000TIP3 H149574 0.472 9.096 12.846 -1.9856 0.0665 -0.0857 31000TIP3 H249575 0.442 8.948 12.839 -0.9905 -0.0916 -1.4246 31001TIP3 OH249576 5.352 11.164 12.507 0.2847 0.2606 -0.4387 31001TIP3 H149577 5.343 11.159 12.411 -0.3572 0.5345 -0.4030 31001TIP3 H249578 5.444 11.148 12.524 -0.1312 -3.2189 -0.8592 31002TIP3 OH249579 4.390 11.298 12.515 -0.1660 -0.5114 -0.1629 31002TIP3 H149580 4.334 11.254 12.580 0.4536 -0.9061 0.1147 31002TIP3 H249581 4.414 11.380 12.557 -0.2879 -0.4804 -0.1531 31003TIP3 OH249582 2.147 4.349 9.358 0.5075 0.0445 0.5061 31003TIP3 H149583 2.207 4.284 9.396 -0.9304 -2.2775 -0.9714 31003TIP3 H249584 2.189 4.374 9.276 -0.9437 -2.5903 -1.2077 31004TIP3 OH249585 2.498 10.708 2.849 0.4972 -0.1879 0.4574 31004TIP3 H149586 2.564 10.694 2.781 -0.7170 0.3284 -0.8736 31004TIP3 H249587 2.470 10.619 2.873 -1.1176 -0.3797 -1.8383 31005TIP3 OH249588 6.740 11.131 2.971 0.4868 0.6783 0.4316 31005TIP3 H149589 6.771 11.197 2.909 -0.3514 1.3159 0.6671 31005TIP3 H249590 6.678 11.079 2.921 2.6370 -1.2936 -0.3591 31006TIP3 OH249591 0.149 8.524 12.354 -0.1614 -0.2074 -0.5122 31006TIP3 H149592 0.126 8.594 12.293 -1.8801 0.5878 0.9704 31006TIP3 H249593 0.120 8.556 12.440 -0.4746 -2.4947 0.2919 31007TIP3 OH249594 4.658 7.987 0.933 -0.0044 -0.2681 -0.5265 31007TIP3 H149595 4.703 8.057 0.979 -0.4788 -0.0522 -0.3831 31007TIP3 H249596 4.665 7.911 0.991 1.3298 -0.6122 -1.0985 31008TIP3 OH249597 10.812 9.240 1.988 0.1897 0.1773 0.1045 31008TIP3 H149598 10.872 9.277 1.923 -0.5397 0.9971 -0.1110 31008TIP3 H249599 10.783 9.314 2.041 1.5738 -0.6065 2.0827 31009TIP3 OH249600 8.424 6.873 2.101 -0.3299 0.3145 0.4043 31009TIP3 H149601 8.494 6.921 2.058 0.3461 0.9702 2.1871 31009TIP3 H249602 8.344 6.917 2.073 0.1164 0.9573 0.1315 31010TIP3 OH249603 4.677 6.300 0.386 0.1470 0.0126 0.3910 31010TIP3 H149604 4.752 6.262 0.432 0.3432 -1.1508 -0.8336 31010TIP3 H249605 4.676 6.257 0.300 -1.8922 0.0284 0.3466 31011TIP3 OH249606 6.159 5.098 4.079 0.3813 0.0123 -0.1516 31011TIP3 H149607 6.074 5.128 4.046 0.0169 1.7351 2.1093 31011TIP3 H249608 6.219 5.111 4.005 -1.3294 -1.7727 -2.0024 31012TIP3 OH249609 9.355 7.907 0.604 0.5551 -0.4381 -0.2503 31012TIP3 H149610 9.317 7.819 0.606 2.9965 -1.5993 2.1664 31012TIP3 H249611 9.356 7.934 0.696 0.3669 1.9531 -0.8882 31013TIP3 OH249612 2.068 10.122 1.706 0.2816 0.4551 -0.0447 31013TIP3 H149613 2.111 10.153 1.626 -3.0293 0.4868 -2.0162 31013TIP3 H249614 2.027 10.039 1.681 -1.0513 0.5928 1.5090 31014TIP3 OH249615 7.312 8.095 4.810 -0.7398 -0.1739 -0.0338 31014TIP3 H149616 7.264 8.041 4.873 0.7915 -2.1780 -0.4749 31014TIP3 H249617 7.362 8.156 4.864 -0.7295 -0.7425 0.6168 31015TIP3 OH249618 8.848 4.388 1.775 0.1603 -0.3679 0.0677 31015TIP3 H149619 8.812 4.386 1.687 -0.7722 -0.4090 0.4380 31015TIP3 H249620 8.867 4.481 1.791 2.2325 -0.5799 -0.9005 31016TIP3 OH249621 0.011 4.845 3.100 0.1235 -0.3220 -0.1259 31016TIP3 H149622 0.010 4.751 3.083 -0.6644 -0.4994 0.7899 31016TIP3 H249623 0.087 4.859 3.156 0.7363 -0.2644 -0.9489 31017TIP3 OH249624 7.994 6.958 1.482 0.0379 -0.8916 0.0904 31017TIP3 H149625 7.995 7.005 1.399 0.1902 1.1531 1.1857 31017TIP3 H249626 8.087 6.953 1.507 0.0018 -1.6070 0.0858 31018TIP3 OH249627 8.639 8.772 4.411 0.0389 0.1299 -0.4818 31018TIP3 H149628 8.728 8.752 4.381 0.2154 -1.1837 0.8371 31018TIP3 H249629 8.650 8.808 4.499 -0.7660 -0.7934 0.0197 31019TIP3 OH249630 10.367 10.043 1.738 -0.2668 0.1255 -0.5491 31019TIP3 H149631 10.462 10.031 1.739 -0.1701 0.8526 0.1991 31019TIP3 H249632 10.333 9.961 1.701 0.6824 0.1754 -1.5696 31020TIP3 OH249633 3.587 2.454 5.511 1.2888 0.1400 0.2016 31020TIP3 H149634 3.494 2.445 5.530 1.5803 0.7735 2.1776 31020TIP3 H249635 3.601 2.402 5.432 -1.0818 1.6508 -1.3124 31021TIP3 OH249636 9.035 7.860 11.384 0.4875 0.2724 0.4183 31021TIP3 H149637 9.038 7.868 11.479 0.7605 -0.5800 0.4896 31021TIP3 H249638 9.034 7.766 11.368 1.9589 0.3748 -0.4627 31022TIP3 OH249639 0.629 7.507 12.744 -0.0050 -0.1720 0.5822 31022TIP3 H149640 0.546 7.535 12.783 -0.5560 0.8672 -1.1862 31022TIP3 H249641 0.695 7.524 12.811 -0.5883 3.6401 0.4000 31023TIP3 OH249642 0.062 2.107 1.891 -0.1308 -0.0489 -0.1260 31023TIP3 H149643 -0.026 2.101 1.929 0.3725 0.6926 1.2191 31023TIP3 H249644 0.073 2.199 1.871 0.7486 0.0565 0.7778 31024TIP3 OH249645 0.869 6.265 3.013 0.6006 0.0430 -0.0511 31024TIP3 H149646 0.844 6.357 2.999 1.0559 0.4036 1.2766 31024TIP3 H249647 0.835 6.219 2.937 1.3324 1.4828 -1.3230 31025TIP3 OH249648 8.574 10.805 10.540 -0.5412 -0.8965 -0.9445 31025TIP3 H149649 8.612 10.873 10.484 2.4090 -2.0030 -0.4709 31025TIP3 H249650 8.626 10.727 10.522 -1.2561 -2.0065 1.3456 31026TIP3 OH249651 8.320 9.845 4.539 0.6425 -0.1781 -0.1146 31026TIP3 H149652 8.302 9.938 4.552 -0.7636 -0.6148 1.3635 31026TIP3 H249653 8.313 9.832 4.445 -3.0583 0.5223 -0.0759 31027TIP3 OH249654 5.634 9.527 12.699 -0.3872 -0.0590 -0.7227 31027TIP3 H149655 5.618 9.566 12.613 -0.7829 -0.3640 -0.7911 31027TIP3 H249656 5.683 9.447 12.680 -1.8781 -0.9878 -0.8160 31028TIP3 OH249657 11.059 3.013 13.559 0.5330 -0.3473 0.4784 31028TIP3 H149658 11.079 3.020 13.653 0.1592 2.7431 0.4266 31028TIP3 H249659 11.066 3.103 13.526 -0.4628 -1.1672 -2.2462 31029TIP3 OH249660 10.602 4.870 9.518 -0.3332 0.0369 -0.5924 31029TIP3 H149661 10.629 4.779 9.527 -0.8562 -0.1889 -1.1922 31029TIP3 H249662 10.683 4.921 9.531 -0.0531 -0.5048 -0.1958 31030TIP3 OH249663 10.178 10.421 10.245 -0.0052 0.4383 -0.2505 31030TIP3 H149664 10.102 10.455 10.196 0.7187 -0.0949 -1.8019 31030TIP3 H249665 10.151 10.334 10.274 -0.1290 0.4033 -0.4678 31031TIP3 OH249666 8.733 9.116 9.630 -0.5885 -0.1444 0.1803 31031TIP3 H149667 8.714 9.022 9.631 0.4465 -0.3742 0.6436 31031TIP3 H249668 8.780 9.131 9.713 0.7721 0.4225 -0.6584 31032TIP3 OH249669 4.776 9.630 2.651 -0.2791 -0.0821 0.0945 31032TIP3 H149670 4.691 9.655 2.614 -0.1643 1.6787 0.9376 31032TIP3 H249671 4.831 9.610 2.576 -0.8070 0.8891 -0.5563 31033TIP3 OH249672 9.034 10.260 0.566 0.0167 -0.1183 -0.9152 31033TIP3 H149673 9.113 10.252 0.620 2.0620 0.9182 -3.5218 31033TIP3 H249674 9.009 10.352 0.574 -0.4913 -0.2706 -0.7055 31034TIP3 OH249675 0.630 10.071 3.048 -0.0249 0.3828 0.2454 31034TIP3 H149676 0.617 10.048 2.956 -0.0620 1.6053 -0.0649 31034TIP3 H249677 0.672 10.157 3.046 0.8517 0.0100 1.3590 31035TIP3 OH249678 5.570 8.107 9.805 -0.0517 -0.3436 -0.8667 31035TIP3 H149679 5.642 8.118 9.742 -0.0523 1.2559 -0.6326 31035TIP3 H249680 5.599 8.036 9.861 0.9894 -0.2658 -1.2766 31036TIP3 OH249681 9.045 11.043 2.345 0.2133 0.8177 0.5406 31036TIP3 H149682 9.135 11.046 2.377 0.6773 -0.2884 -0.5759 31036TIP3 H249683 9.038 11.116 2.283 0.4397 0.7200 0.4003 31037TIP3 OH249684 3.494 5.739 3.357 0.1883 -0.6189 -0.0169 31037TIP3 H149685 3.517 5.646 3.348 -0.0051 -0.5601 -1.3606 31037TIP3 H249686 3.417 5.750 3.301 -0.2017 0.2196 0.6620 31038TIP3 OH249687 4.755 1.095 4.368 0.0046 -0.2899 0.0456 31038TIP3 H149688 4.751 1.179 4.414 -0.2010 -0.0280 -0.4379 31038TIP3 H249689 4.756 1.118 4.275 -1.6047 -0.8416 -0.1543 31039TIP3 OH249690 7.232 8.193 12.280 -0.7630 -0.4124 0.7946 31039TIP3 H149691 7.235 8.284 12.311 2.7370 0.0118 -0.3548 31039TIP3 H249692 7.194 8.199 12.192 -1.2182 -0.1825 1.0021 31040TIP3 OH249693 7.587 6.665 1.924 0.3999 -0.1901 0.5929 31040TIP3 H149694 7.672 6.628 1.945 0.1158 -2.0055 -1.1850 31040TIP3 H249695 7.581 6.660 1.828 -1.5728 0.1405 0.6486 31041TIP3 OH249696 10.201 5.059 4.194 -0.0220 -0.3046 0.4656 31041TIP3 H149697 10.132 5.043 4.131 0.8327 0.5368 -0.7260 31041TIP3 H249698 10.187 4.994 4.263 -2.4808 0.3820 0.7011 31042TIP3 OH249699 2.908 9.158 2.832 0.1671 -0.3519 -1.0021 31042TIP3 H149700 2.850 9.148 2.908 -0.6427 -0.2246 -1.5804 31042TIP3 H249701 2.984 9.205 2.866 -0.2818 -0.0965 -0.3166 31043TIP3 OH249702 10.885 0.381 0.208 0.7041 -0.0543 -0.2911 31043TIP3 H149703 10.848 0.297 0.183 2.0139 -0.7704 0.0411 31043TIP3 H249704 10.816 0.423 0.259 0.8789 -2.0668 1.8047 31044TIP3 OH249705 10.823 6.174 2.961 -0.1963 0.4897 -0.1038 31044TIP3 H149706 10.795 6.116 3.032 0.1412 0.8895 0.3592 31044TIP3 H249707 10.850 6.115 2.891 -0.7649 0.0929 0.0049 31045TIP3 OH249708 10.054 5.501 1.249 0.1518 0.6505 0.2651 31045TIP3 H149709 10.078 5.457 1.167 -0.6205 0.8330 -0.0671 31045TIP3 H249710 10.001 5.576 1.221 -0.1058 0.7193 0.9329 31046TIP3 OH249711 4.640 7.854 4.808 -0.1279 -0.6794 -0.2958 31046TIP3 H149712 4.565 7.857 4.748 -1.2486 1.5127 1.0886 31046TIP3 H249713 4.604 7.822 4.890 0.8117 -1.0859 -0.0296 31047TIP3 OH249714 10.378 3.966 3.814 -0.1471 0.3177 1.1129 31047TIP3 H149715 10.364 4.038 3.753 1.1282 -0.0576 0.3149 31047TIP3 H249716 10.313 3.901 3.789 0.2474 0.2395 0.2265 31048TIP3 OH249717 5.710 7.401 9.546 0.1006 -0.3970 0.6331 31048TIP3 H149718 5.664 7.334 9.496 1.8259 -1.4082 0.3181 31048TIP3 H249719 5.800 7.369 9.553 0.7876 1.4803 1.2183 31049TIP3 OH249720 5.502 4.930 3.116 0.4418 -0.4312 0.0519 31049TIP3 H149721 5.526 4.840 3.138 0.9055 -0.3746 -0.2022 31049TIP3 H249722 5.457 4.924 3.032 0.2210 -0.4556 0.1713 31050TIP3 OH249723 6.299 9.657 12.237 0.1699 -0.3647 0.0491 31050TIP3 H149724 6.261 9.583 12.189 -1.2877 0.7249 -0.5514 31050TIP3 H249725 6.325 9.620 12.321 0.9949 -1.8980 -0.8264 31051TIP3 OH249726 2.435 5.851 5.486 -0.4166 -0.4060 -0.1208 31051TIP3 H149727 2.427 5.780 5.423 0.6988 0.3558 -1.1812 31051TIP3 H249728 2.521 5.839 5.525 -0.2882 0.2403 -0.1830 31052TIP3 OH249729 2.102 8.670 4.748 -0.6055 -0.1021 0.3437 31052TIP3 H149730 2.179 8.652 4.801 -0.2163 -0.5544 -0.3572 31052TIP3 H249731 2.123 8.752 4.703 -0.2512 -0.5616 -0.3447 31053TIP3 OH249732 1.881 0.123 0.748 0.4183 -0.0022 -0.2368 31053TIP3 H149733 1.922 0.046 0.710 2.6873 0.8775 0.2851 31053TIP3 H249734 1.871 0.102 0.841 -0.9386 -0.4484 -0.4707 31054TIP3 OH249735 7.077 10.521 3.371 -0.1759 -0.3402 0.7896 31054TIP3 H149736 7.115 10.483 3.291 2.7385 0.3452 1.7401 31054TIP3 H249737 7.033 10.447 3.413 1.7297 -1.7090 0.5134 31055TIP3 OH249738 2.400 5.439 3.165 -0.1924 0.5352 0.3412 31055TIP3 H149739 2.444 5.472 3.087 -0.8563 0.6205 -0.0032 31055TIP3 H249740 2.470 5.433 3.231 0.5400 -0.3107 -0.4780 31056TIP3 OH249741 1.137 5.161 10.817 0.5170 0.1670 0.1958 31056TIP3 H149742 1.165 5.242 10.776 -0.7968 1.1019 1.0750 31056TIP3 H249743 1.071 5.125 10.757 -1.3451 1.4927 1.3487 31057TIP3 OH249744 2.222 6.771 1.128 -0.1828 -1.3036 0.4846 31057TIP3 H149745 2.202 6.863 1.146 -0.2331 -1.4405 1.1693 31057TIP3 H249746 2.310 6.772 1.090 0.1271 -1.0276 1.1881 31058TIP3 OH249747 9.294 7.621 2.498 -0.2154 -0.3156 0.8446 31058TIP3 H149748 9.243 7.701 2.507 0.3948 0.2048 -0.2369 31058TIP3 H249749 9.275 7.572 2.579 -1.0052 0.6636 1.2761 31059TIP3 OH249750 5.190 4.961 12.512 0.0550 -0.6114 0.4019 31059TIP3 H149751 5.127 4.999 12.451 0.3414 -1.7506 -0.6473 31059TIP3 H249752 5.245 4.905 12.458 0.7369 -1.1500 1.6107 31060TIP3 OH249753 8.589 5.057 3.418 0.2984 0.7121 0.3161 31060TIP3 H149754 8.671 5.024 3.381 0.3087 1.8388 -0.7228 31060TIP3 H249755 8.617 5.121 3.484 0.2774 -1.2251 2.3171 31061TIP3 OH249756 10.804 10.686 2.559 -0.7598 -0.0902 -0.0503 31061TIP3 H149757 10.773 10.633 2.633 -0.5091 -0.3306 -0.1195 31061TIP3 H249758 10.848 10.624 2.501 -1.0207 0.0854 -0.4411 31062TIP3 OH249759 10.123 6.455 11.772 0.0207 0.8167 -0.2139 31062TIP3 H149760 10.191 6.493 11.828 -1.4059 -0.0605 2.2946 31062TIP3 H249761 10.054 6.521 11.769 0.0401 0.8131 -0.8675 31063TIP3 OH249762 10.422 10.678 9.625 0.4153 -0.3926 -0.6110 31063TIP3 H149763 10.452 10.674 9.716 -1.6575 -1.0162 0.1182 31063TIP3 H249764 10.384 10.765 9.616 -1.2356 -1.0346 -0.1925 31064TIP3 OH249765 8.355 2.105 1.209 -0.2354 0.4160 0.3360 31064TIP3 H149766 8.275 2.132 1.164 -0.5037 -2.4443 -1.1583 31064TIP3 H249767 8.425 2.153 1.165 -0.8743 0.6520 -0.4388 31065TIP3 OH249768 1.663 9.636 11.050 -0.2596 0.1758 -0.2411 31065TIP3 H149769 1.745 9.588 11.041 -0.1588 0.2913 0.0320 31065TIP3 H249770 1.609 9.582 11.108 -0.2027 0.3169 -0.0539 31066TIP3 OH249771 10.419 9.114 2.310 -0.2008 -0.2940 -0.1146 31066TIP3 H149772 10.447 9.023 2.300 -1.9988 -0.9146 0.0957 31066TIP3 H249773 10.324 9.108 2.324 -0.4385 1.6493 -0.6537 31067TIP3 OH249774 2.077 7.465 2.559 -0.0746 0.2741 0.2452 31067TIP3 H149775 2.079 7.373 2.583 1.5891 -0.2350 -1.5502 31067TIP3 H249776 2.072 7.465 2.463 1.0841 2.0192 0.1323 31068TIP3 OH249777 9.768 7.331 11.835 0.1822 0.0918 0.1803 31068TIP3 H149778 9.686 7.313 11.790 -0.6786 1.7902 0.9924 31068TIP3 H249779 9.782 7.254 11.890 -1.1240 -0.0290 0.3794 31069TIP3 OH249780 0.762 6.074 2.816 -0.3268 0.0905 0.5270 31069TIP3 H149781 0.794 6.098 2.730 -1.3192 0.4678 0.2489 31069TIP3 H249782 0.678 6.120 2.825 -0.5815 -0.5033 1.4012 31070TIP3 OH249783 3.320 5.572 11.501 -0.5882 -0.7417 -0.3687 31070TIP3 H149784 3.261 5.557 11.575 0.3439 -0.6426 0.4152 31070TIP3 H249785 3.369 5.651 11.525 1.0348 -1.7476 -0.2187 31071TIP3 OH249786 1.472 5.831 10.965 -0.0382 0.0424 0.5155 31071TIP3 H149787 1.510 5.919 10.961 -0.3097 0.1242 -1.1862 31071TIP3 H249788 1.393 5.841 11.018 -0.8853 1.2028 -0.8613 31072TIP3 OH249789 5.048 8.679 2.402 0.0397 -0.8574 0.2355 31072TIP3 H149790 5.134 8.707 2.372 -0.6760 -0.3199 -1.4295 31072TIP3 H249791 5.029 8.736 2.476 1.8184 -2.1422 1.7685 31073TIP3 OH249792 1.102 1.281 12.712 -0.9696 0.2030 -0.3275 31073TIP3 H149793 1.163 1.239 12.773 -0.1681 2.0056 0.2116 31073TIP3 H249794 1.031 1.313 12.767 -0.5158 1.3582 -0.3779 31074TIP3 OH249795 1.276 1.220 9.529 0.1884 0.1063 -0.7466 31074TIP3 H149796 1.311 1.302 9.564 0.3508 -0.5024 0.5806 31074TIP3 H249797 1.225 1.183 9.600 -0.7790 -0.4476 -1.6915 31075TIP3 OH249798 1.607 2.462 0.938 -0.6432 0.1261 -0.0210 31075TIP3 H149799 1.574 2.550 0.917 0.7611 0.6447 -0.1229 31075TIP3 H249800 1.645 2.471 1.026 -0.7479 -0.4629 0.0887 31076TIP3 OH249801 4.114 1.933 10.760 -0.1008 0.1305 0.4126 31076TIP3 H149802 4.138 1.977 10.678 1.3368 0.6701 1.0999 31076TIP3 H249803 4.113 1.840 10.737 -1.0810 0.3527 -0.5354 31077TIP3 OH249804 6.952 5.760 4.371 -0.5088 -0.2771 -0.5579 31077TIP3 H149805 6.916 5.683 4.415 -1.4753 -1.3717 -3.0628 31077TIP3 H249806 6.878 5.799 4.325 0.3054 1.1611 -0.7271 31078TIP3 OH249807 8.121 2.701 2.259 0.1135 -0.1980 0.0920 31078TIP3 H149808 8.154 2.780 2.217 1.6909 0.6490 2.6720 31078TIP3 H249809 8.163 2.629 2.212 3.3051 0.7618 1.2334 31079TIP3 OH249810 8.749 11.411 11.127 0.0205 0.7525 0.0582 31079TIP3 H149811 8.772 11.404 11.034 0.9806 0.0386 0.3318 31079TIP3 H249812 8.820 11.463 11.165 -0.0904 0.5989 0.4786 31080TIP3 OH249813 9.326 6.103 12.941 0.3839 0.4949 0.8534 31080TIP3 H149814 9.340 6.188 12.982 0.2186 1.7601 -1.5237 31080TIP3 H249815 9.337 6.119 12.847 2.2192 -2.5104 0.4170 31081TIP3 OH249816 8.935 1.657 3.028 0.3083 0.1462 0.8123 31081TIP3 H149817 8.879 1.654 3.106 -1.3504 1.1367 -0.2744 31081TIP3 H249818 8.905 1.583 2.975 1.0379 -0.1875 0.8626 31082TIP3 OH249819 8.968 1.320 0.383 -0.5479 -0.3988 0.6162 31082TIP3 H149820 9.012 1.404 0.382 0.2597 -0.8154 -1.0846 31082TIP3 H249821 9.038 1.255 0.374 -1.1832 -1.2601 1.5806 31083TIP3 OH249822 5.414 2.461 2.933 0.0392 -0.2605 0.0512 31083TIP3 H149823 5.476 2.389 2.921 0.9326 0.4095 0.5398 31083TIP3 H249824 5.447 2.530 2.876 -1.0916 -0.3848 -0.7881 31084TIP3 OH249825 0.868 3.684 12.243 -0.6553 0.1262 0.5194 31084TIP3 H149826 0.884 3.676 12.149 -1.4005 -0.3586 0.4287 31084TIP3 H249827 0.940 3.636 12.283 0.1415 1.0455 0.2343 31085TIP3 OH249828 8.202 8.062 2.466 0.1206 0.0851 0.2566 31085TIP3 H149829 8.210 8.149 2.505 -1.1334 -0.5232 2.0215 31085TIP3 H249830 8.215 8.002 2.540 0.2587 -1.2050 -0.7893 31086TIP3 OH249831 3.258 5.904 0.124 0.0668 -0.2444 0.2358 31086TIP3 H149832 3.286 5.966 0.191 1.7765 1.0541 -1.5516 31086TIP3 H249833 3.321 5.832 0.130 1.1875 0.5958 -0.9041 31087TIP3 OH249834 4.328 8.354 13.337 0.1819 0.4083 -0.4663 31087TIP3 H149835 4.244 8.351 13.291 -0.8999 -0.7593 1.4765 31087TIP3 H249836 4.382 8.290 13.291 -1.1226 -1.2990 0.2556 31088TIP3 OH249837 4.402 2.120 10.728 0.0180 -0.1251 0.4880 31088TIP3 H149838 4.483 2.084 10.764 1.5565 -0.0736 -2.5323 31088TIP3 H249839 4.416 2.118 10.633 -3.0985 0.9681 -0.0984 31089TIP3 OH249840 2.720 5.541 1.723 0.0031 0.2698 -0.2135 31089TIP3 H149841 2.700 5.525 1.631 0.2200 -0.7850 -0.0916 31089TIP3 H249842 2.794 5.484 1.742 -1.3093 -1.0723 1.1361 31090TIP3 OH249843 10.400 1.336 4.894 0.9178 -0.1982 -0.0289 31090TIP3 H149844 10.366 1.390 4.965 -0.9772 -1.3237 -0.0145 31090TIP3 H249845 10.366 1.248 4.912 2.2396 -0.9740 -1.1356 31091TIP3 OH249846 6.356 6.993 3.329 0.4872 0.2911 0.1995 31091TIP3 H149847 6.307 7.006 3.410 -0.1399 -0.4410 -0.0474 31091TIP3 H249848 6.290 6.971 3.263 1.0881 -0.2181 -0.2590 31092TIP3 OH249849 4.589 6.326 11.215 -0.5703 0.5207 0.5021 31092TIP3 H149850 4.605 6.272 11.137 -0.2303 1.3160 0.0077 31092TIP3 H249851 4.512 6.378 11.192 0.4476 1.9076 0.0388 31093TIP3 OH249852 8.835 7.635 12.417 0.2940 -0.2564 0.4136 31093TIP3 H149853 8.769 7.601 12.357 0.1827 1.5357 -0.5754 31093TIP3 H249854 8.797 7.716 12.451 2.0452 1.0092 -0.4609 31094TIP3 OH249855 8.492 8.787 10.373 -0.1506 -0.2223 -0.1756 31094TIP3 H149856 8.556 8.748 10.433 0.6653 -3.4159 -2.8127 31094TIP3 H249857 8.542 8.851 10.323 -0.2087 0.5779 0.7554 31095TIP3 OH249858 1.599 5.765 2.028 0.0212 0.0107 -0.0063 31095TIP3 H149859 1.597 5.754 1.933 1.2093 0.8880 -0.1646 31095TIP3 H249860 1.614 5.676 2.062 1.1898 -0.0932 -0.7390 31096TIP3 OH249861 3.403 7.894 4.515 -0.8277 -0.0916 -0.1187 31096TIP3 H149862 3.464 7.941 4.572 -1.8591 -0.5403 1.4378 31096TIP3 H249863 3.440 7.805 4.510 -0.5975 0.0176 -0.3615 31097TIP3 OH249864 10.100 10.894 12.472 -0.6831 0.3990 0.3497 31097TIP3 H149865 10.054 10.977 12.466 -2.2233 -0.4761 -0.4884 31097TIP3 H249866 10.082 10.864 12.561 -0.9348 0.5014 0.3335 31098TIP3 OH249867 11.237 10.288 3.431 -0.3577 -0.3703 -0.1580 31098TIP3 H149868 11.222 10.382 3.421 -1.1640 -0.6082 -1.3472 31098TIP3 H249869 11.293 10.264 3.357 -0.2483 -0.8570 0.0743 31099TIP3 OH249870 0.587 2.988 1.979 0.2530 0.1279 -0.1183 31099TIP3 H149871 0.568 2.998 2.072 0.2840 -0.1260 -0.0846 31099TIP3 H249872 0.515 2.935 1.945 -0.5323 1.4074 -0.5260 31100TIP3 OH249873 5.942 11.347 1.726 0.4625 -0.1356 -0.7683 31100TIP3 H149874 5.873 11.348 1.660 1.8880 -2.1176 -2.4617 31100TIP3 H249875 6.023 11.334 1.675 1.8213 -0.1604 1.2754 31101TIP3 OH249876 6.020 8.159 1.015 0.4360 -0.1746 0.5418 31101TIP3 H149877 5.960 8.194 1.082 1.1313 -1.1287 1.6952 31101TIP3 H249878 6.034 8.233 0.956 -2.1770 -0.0172 -0.0219 31102TIP3 OH249879 1.301 7.554 4.801 -0.6435 -0.1912 -0.1838 31102TIP3 H149880 1.318 7.470 4.844 -2.8793 0.0589 1.3950 31102TIP3 H249881 1.373 7.611 4.828 0.8922 -1.5546 -1.2677 31103TIP3 OH249882 5.603 7.224 13.457 0.0347 -0.4050 -0.0122 31103TIP3 H149883 5.695 7.250 13.450 0.2426 -0.2491 2.4282 31103TIP3 H249884 5.605 7.138 13.499 -0.9123 0.2780 1.5577 31104TIP3 OH249885 7.746 5.120 1.660 -0.1724 -0.4478 0.5802 31104TIP3 H149886 7.746 5.130 1.565 -0.4775 -0.4240 0.5825 31104TIP3 H249887 7.816 5.178 1.690 -1.5036 1.2475 0.5464 31105TIP3 OH249888 0.740 5.094 1.183 0.6611 -0.4358 -0.7045 31105TIP3 H149889 0.773 5.182 1.201 -0.5901 0.3266 -1.9398 31105TIP3 H249890 0.815 5.048 1.145 1.5200 -0.1543 0.5519 31106TIP3 OH249891 9.569 10.121 3.112 -0.4418 0.2385 -0.2800 31106TIP3 H149892 9.498 10.097 3.053 0.6139 0.1572 -1.5642 31106TIP3 H249893 9.600 10.037 3.146 0.4627 0.0639 -1.4580 31107TIP3 OH249894 2.819 6.060 4.539 -0.5388 0.1827 0.8187 31107TIP3 H149895 2.874 6.103 4.604 0.3772 2.9822 -1.6037 31107TIP3 H249896 2.877 5.996 4.498 -0.4628 -0.0237 1.2342 31108TIP3 OH249897 6.609 8.963 1.825 0.8261 -0.1063 -0.1108 31108TIP3 H149898 6.659 8.985 1.904 0.1616 0.3466 0.1944 31108TIP3 H249899 6.616 8.868 1.819 1.9342 -0.0346 -0.2254 31109TIP3 OH249900 8.680 9.499 3.436 0.0791 0.6068 -0.1793 31109TIP3 H149901 8.633 9.422 3.403 -0.2842 1.2095 -1.1052 31109TIP3 H249902 8.758 9.463 3.478 -1.3255 -0.4518 1.7038 31110TIP3 OH249903 2.851 9.211 13.364 0.0984 -0.3196 0.3646 31110TIP3 H149904 2.797 9.159 13.306 1.7133 0.7643 -2.2859 31110TIP3 H249905 2.928 9.234 13.312 1.3250 1.3736 2.7027 31111TIP3 OH249906 10.961 1.556 13.395 0.1098 -0.1061 0.0301 31111TIP3 H149907 10.930 1.517 13.476 -0.4923 -1.3941 -0.8044 31111TIP3 H249908 11.057 1.555 13.404 0.0413 0.4141 1.0036 31112TIP3 OH249909 3.252 3.674 3.833 -0.6069 0.1264 -0.5404 31112TIP3 H149910 3.274 3.662 3.741 0.9841 -0.0717 -0.1613 31112TIP3 H249911 3.209 3.760 3.836 0.3760 0.6606 -1.3083 31113TIP3 OH249912 2.142 7.903 5.226 0.1216 -0.0756 -0.0471 31113TIP3 H149913 2.058 7.945 5.248 -0.3146 -1.3523 0.8741 31113TIP3 H249914 2.119 7.811 5.215 1.2999 -0.3153 -0.5444 31114TIP3 OH249915 5.038 9.061 9.581 0.2477 -0.6609 -0.0868 31114TIP3 H149916 5.096 9.091 9.651 -0.7784 -1.2939 1.0931 31114TIP3 H249917 4.979 9.135 9.565 -0.5597 -1.0515 0.9179 31115TIP3 OH249918 1.161 1.873 1.653 0.4377 -0.3105 -0.5178 31115TIP3 H149919 1.227 1.920 1.704 1.2140 -2.6175 0.7555 31115TIP3 H249920 1.088 1.860 1.714 -0.3155 0.3720 -1.2603 31116TIP3 OH249921 2.161 11.209 1.516 0.9173 0.1448 0.5427 31116TIP3 H149922 2.083 11.191 1.568 0.4178 0.7248 0.0206 31116TIP3 H249923 2.170 11.304 1.520 0.4974 0.2697 -0.9225 31117TIP3 OH249924 2.565 0.782 12.097 0.4126 -0.2487 0.0298 31117TIP3 H149925 2.532 0.709 12.148 1.3395 -1.5027 -1.1066 31117TIP3 H249926 2.488 0.835 12.077 -0.3631 -1.2626 0.2998 31118TIP3 OH249927 5.241 7.900 1.528 -0.4681 0.2839 -0.8338 31118TIP3 H149928 5.220 7.847 1.605 0.1492 2.2403 0.7590 31118TIP3 H249929 5.163 7.952 1.512 0.1303 1.4322 -0.1527 31119TIP3 OH249930 7.872 2.563 4.562 0.2672 -0.5657 -0.0587 31119TIP3 H149931 7.882 2.582 4.655 0.6267 -1.5779 0.1229 31119TIP3 H249932 7.861 2.648 4.521 -1.3100 -0.1858 1.0726 31120TIP3 OH249933 6.340 1.696 10.114 -0.0636 -0.1207 0.0513 31120TIP3 H149934 6.277 1.628 10.093 -1.9885 1.0127 1.7188 31120TIP3 H249935 6.416 1.678 10.059 -1.1718 -2.5609 -0.7818 31121TIP3 OH249936 7.410 0.220 12.220 0.5138 -0.3597 -0.2195 31121TIP3 H149937 7.495 0.199 12.259 -0.4975 -1.7290 1.4205 31121TIP3 H249938 7.404 0.315 12.222 -0.1060 -0.2572 4.7653 31122TIP3 OH249939 2.737 10.003 4.016 0.5467 0.6732 0.5866 31122TIP3 H149940 2.750 10.094 3.988 -0.0936 0.5307 -0.2207 31122TIP3 H249941 2.667 10.008 4.081 -0.2869 0.6426 -0.2896 31123TIP3 OH249942 11.124 8.622 2.244 0.5177 0.1256 -0.1443 31123TIP3 H149943 11.082 8.556 2.300 1.2643 0.6300 1.0435 31123TIP3 H249944 11.107 8.591 2.155 -2.7838 0.5351 0.2011 31124TIP3 OH249945 9.926 9.339 11.919 0.3390 -0.4828 0.1010 31124TIP3 H149946 9.899 9.354 11.829 -0.1618 1.6850 0.5696 31124TIP3 H249947 10.016 9.371 11.923 0.8017 -1.7189 0.1099 31125TIP3 OH249948 6.455 8.482 10.277 -0.2318 0.3736 0.0643 31125TIP3 H149949 6.514 8.420 10.321 -0.1498 0.1749 -0.3208 31125TIP3 H249950 6.458 8.560 10.332 0.9115 0.6023 -0.2923 31126TIP3 OH249951 2.445 9.046 3.993 -0.4860 -0.4390 0.3413 31126TIP3 H149952 2.438 8.988 3.917 0.3635 0.2293 -0.2747 31126TIP3 H249953 2.538 9.044 4.017 -1.0599 -2.3236 2.7741 31127TIP3 OH249954 11.253 11.463 1.019 -1.0925 -0.9335 0.4605 31127TIP3 H149955 11.279 11.547 1.056 -0.9311 -0.8996 0.2717 31127TIP3 H249956 11.178 11.483 0.963 -0.2655 -0.7046 -0.6034 31128TIP3 OH249957 8.598 6.588 12.919 0.2454 -0.0903 0.3665 31128TIP3 H149958 8.540 6.657 12.887 0.7850 0.2346 0.0824 31128TIP3 H249959 8.567 6.570 13.008 -0.9037 -0.6002 -0.1196 31129TIP3 OH249960 0.460 11.495 10.091 0.1047 0.0278 -0.0686 31129TIP3 H149961 0.501 11.564 10.038 0.2253 0.1613 0.1991 31129TIP3 H249962 0.422 11.541 10.166 0.3370 -0.2184 0.2005 31130TIP3 OH249963 1.087 1.490 2.804 0.0650 -0.7497 -0.3990 31130TIP3 H149964 1.000 1.528 2.818 0.3388 0.3275 -1.4548 31130TIP3 H249965 1.081 1.448 2.718 0.6994 -0.3261 -0.6514 31131TIP3 OH249966 9.925 3.306 1.140 0.0128 -0.7950 -0.6571 31131TIP3 H149967 9.974 3.322 1.059 -0.2665 -0.2801 -0.7271 31131TIP3 H249968 9.866 3.234 1.119 0.1838 -0.8910 -0.8076 31132TIP3 OH249969 4.316 5.769 1.472 -0.0001 0.0400 0.3079 31132TIP3 H149970 4.396 5.767 1.525 -1.0219 -1.7137 1.9081 31132TIP3 H249971 4.347 5.755 1.382 1.5031 -0.6897 0.9095 31133TIP3 OH249972 9.613 0.962 12.338 0.5869 -0.1743 -0.2129 31133TIP3 H149973 9.615 0.872 12.370 -0.8929 -0.3482 -0.5523 31133TIP3 H249974 9.672 0.962 12.262 1.5936 -0.5284 0.5515 31134TIP3 OH249975 5.182 8.418 3.683 0.3124 0.8069 0.1630 31134TIP3 H149976 5.254 8.406 3.746 -0.6115 1.2367 1.3320 31134TIP3 H249977 5.186 8.340 3.627 1.1855 0.4320 0.7221 31135TIP3 OH249978 1.576 6.058 2.546 0.0918 0.3416 -0.3669 31135TIP3 H149979 1.661 6.041 2.505 0.2436 1.4169 -0.5333 31135TIP3 H249980 1.583 6.020 2.633 -0.5043 -2.7089 -1.5191 31136TIP3 OH249981 3.209 10.124 13.276 0.2382 0.0484 0.3303 31136TIP3 H149982 3.210 10.083 13.362 -0.1014 0.8541 0.7328 31136TIP3 H249983 3.138 10.081 13.229 0.7378 -0.7328 0.2714 31137TIP3 OH249984 1.282 7.820 4.872 -0.4266 0.2137 -0.2060 31137TIP3 H149985 1.248 7.905 4.901 -1.8682 -0.5128 0.3518 31137TIP3 H249986 1.203 7.769 4.850 0.4294 -0.7794 -1.1356 31138TIP3 OH249987 11.094 0.244 0.866 0.1610 -0.4012 0.3536 31138TIP3 H149988 11.065 0.333 0.886 0.2115 -0.5073 0.9147 31138TIP3 H249989 11.188 0.252 0.850 0.3559 -0.4991 1.3821 31139TIP3 OH249990 3.133 3.879 12.033 0.1325 -0.1093 -0.7876 31139TIP3 H149991 3.081 3.813 12.078 0.4189 -0.3990 -0.8770 31139TIP3 H249992 3.105 3.874 11.942 0.2737 -0.2257 -0.8254 31140TIP3 OH249993 5.651 3.503 0.159 -0.6285 0.0263 0.3163 31140TIP3 H149994 5.573 3.543 0.195 -2.0058 -0.3717 -1.9968 31140TIP3 H249995 5.702 3.576 0.124 -1.6276 0.0935 -1.1073 31141TIP3 OH249996 4.320 0.824 3.531 0.2830 -0.5130 -0.2578 31141TIP3 H149997 4.412 0.813 3.556 -0.3120 0.5786 2.8739 31141TIP3 H249998 4.282 0.737 3.540 0.4348 -0.4409 1.4342 31142TIP3 OH249999 11.187 5.709 8.496 0.8279 -0.3061 -0.1549 31142TIP3 H150000 11.106 5.661 8.512 -0.2024 1.6046 0.6500 31142TIP3 H250001 11.194 5.770 8.569 2.1080 0.7011 -1.0687 31143TIP3 OH250002 0.243 6.064 3.927 0.5131 0.4140 -0.2308 31143TIP3 H150003 0.296 6.136 3.961 0.3781 -0.0020 0.8912 31143TIP3 H250004 0.156 6.101 3.914 0.7747 0.7933 -0.9667 31144TIP3 OH250005 9.961 10.665 10.763 0.2171 -0.0111 0.2909 31144TIP3 H150006 10.046 10.708 10.753 -0.0372 0.9387 1.9061 31144TIP3 H250007 9.930 10.653 10.673 1.8143 0.0791 -0.3160 31145TIP3 OH250008 10.818 3.387 13.527 -0.4496 -0.0329 -0.1438 31145TIP3 H150009 10.796 3.295 13.544 3.9918 -1.5348 -1.1931 31145TIP3 H250010 10.792 3.401 13.436 -1.4426 -0.1041 0.1161 31146TIP3 OH250011 9.314 5.775 12.514 0.0669 0.2112 0.1347 31146TIP3 H150012 9.264 5.807 12.438 -1.0305 -1.8477 -0.0888 31146TIP3 H250013 9.272 5.817 12.589 1.3358 2.4841 -0.3538 31147TIP3 OH250014 10.726 11.053 9.611 0.5236 0.1472 -0.3671 31147TIP3 H150015 10.731 11.017 9.523 1.5447 0.7142 -0.5632 31147TIP3 H250016 10.670 11.131 9.602 0.2286 -0.0693 -0.4139 31148TIP3 OH250017 9.796 8.757 1.512 0.0503 0.6389 0.0242 31148TIP3 H150018 9.801 8.809 1.592 -1.4077 -0.3675 0.8155 31148TIP3 H250019 9.886 8.749 1.483 0.3853 3.1319 0.1603 31149TIP3 OH250020 5.879 7.809 12.678 -0.5571 -0.2312 0.0787 31149TIP3 H150021 5.806 7.859 12.641 -0.1435 0.5172 0.2562 31149TIP3 H250022 5.956 7.862 12.660 -0.0034 -1.1701 -0.3943 31150TIP3 OH250023 3.709 7.552 12.574 -0.2307 0.1122 0.1079 31150TIP3 H150024 3.625 7.552 12.621 0.0686 -1.8074 0.7307 31150TIP3 H250025 3.709 7.470 12.525 0.9865 0.4290 -0.4580 31151TIP3 OH250026 5.446 11.311 1.332 -0.1921 -0.5028 0.4571 31151TIP3 H150027 5.408 11.312 1.420 1.7508 0.1179 1.3270 31151TIP3 H250028 5.475 11.221 1.319 -0.5160 -0.6038 0.4279 31152TIP3 OH250029 5.502 7.983 3.851 -0.0208 -0.1571 0.7980 31152TIP3 H150030 5.523 7.891 3.835 -1.2860 -0.4218 0.5942 31152TIP3 H250031 5.473 8.016 3.766 1.1218 0.6446 0.6954 31153TIP3 OH250032 8.853 10.441 10.681 0.5297 -0.3234 0.3039 31153TIP3 H150033 8.803 10.439 10.763 -1.4966 -1.4796 -0.8548 31153TIP3 H250034 8.795 10.398 10.617 1.3965 1.7984 -2.0871 31154TIP3 OH250035 4.501 6.620 11.079 -0.7171 -0.1888 -0.0775 31154TIP3 H150036 4.460 6.671 11.009 -1.4232 -0.9602 -0.2426 31154TIP3 H250037 4.429 6.571 11.118 -0.4166 0.5722 1.5106 31155TIP3 OH250038 7.976 6.353 2.412 -0.5238 -0.0207 0.1846 31155TIP3 H150039 7.917 6.280 2.394 1.6465 -1.7818 -0.2152 31155TIP3 H250040 7.966 6.410 2.335 -0.3519 -1.2411 -0.7753 31156TIP3 OH250041 10.382 8.880 0.042 -0.2436 -0.5962 0.1357 31156TIP3 H150042 10.394 8.903 0.134 1.6274 -3.8369 0.8500 31156TIP3 H250043 10.430 8.948 -0.006 0.9131 -0.2576 1.7069 31157TIP3 OH250044 10.269 1.814 3.417 0.7168 1.0312 -0.2567 31157TIP3 H150045 10.306 1.853 3.338 1.9596 0.0548 -0.2066 31157TIP3 H250046 10.344 1.771 3.458 -0.4078 -0.6847 0.0849 31158TIP3 OH250047 5.877 2.009 11.427 -0.2828 0.0060 0.4816 31158TIP3 H150048 5.929 2.035 11.503 -0.2159 -0.4156 0.5842 31158TIP3 H250049 5.895 2.076 11.362 0.3991 -0.1379 0.5123 31159TIP3 OH250050 3.995 5.554 11.436 0.5416 -0.0690 -0.6738 31159TIP3 H150051 3.904 5.580 11.429 -0.5949 -3.4742 -0.1039 31159TIP3 H250052 4.008 5.537 11.530 1.9232 0.6695 -0.6868 31160TIP3 OH250053 2.838 0.420 5.269 -0.1612 0.2232 0.1050 31160TIP3 H150054 2.764 0.457 5.221 0.1561 1.1791 0.3338 31160TIP3 H250055 2.802 0.401 5.356 -1.1945 -3.0563 -0.8787 31161TIP3 OH250056 4.951 10.785 10.948 0.9922 -0.1641 0.2515 31161TIP3 H150057 4.977 10.818 10.862 -0.3979 -3.7666 -1.7527 31161TIP3 H250058 5.026 10.734 10.978 1.2935 0.7055 1.0651 31162TIP3 OH250059 8.938 6.427 12.414 0.1254 0.2268 -0.1176 31162TIP3 H150060 8.957 6.518 12.391 2.9368 -0.3076 -0.2799 31162TIP3 H250061 8.950 6.423 12.509 -1.9498 0.3745 0.2017 31163TIP3 OH250062 7.220 9.104 9.680 -0.5131 0.3969 -0.5758 31163TIP3 H150063 7.126 9.123 9.680 -0.8366 -1.0730 -1.5433 31163TIP3 H250064 7.239 9.077 9.770 -1.5595 -1.6815 -0.9322 31164TIP3 OH250065 6.136 0.075 8.839 -0.4111 -0.2595 0.1837 31164TIP3 H150066 6.074 0.036 8.777 -0.4486 -0.2369 0.2068 31164TIP3 H250067 6.081 0.125 8.900 -0.3935 -0.4464 0.3547 31165TIP3 OH250068 4.521 5.289 3.712 -0.2708 -0.4014 0.1318 31165TIP3 H150069 4.542 5.199 3.689 -0.6217 -0.5089 0.2242 31165TIP3 H250070 4.445 5.282 3.770 -0.7903 0.0012 -0.4879 31166TIP3 OH250071 0.972 2.706 3.673 0.4566 0.0031 0.6225 31166TIP3 H150072 1.059 2.679 3.642 0.5519 -0.8477 1.5514 31166TIP3 H250073 0.983 2.797 3.699 0.6404 0.4067 -0.7669 31167TIP3 OH250074 6.531 4.068 11.032 0.0049 -0.1146 0.4294 31167TIP3 H150075 6.600 4.095 10.971 -0.4228 0.1306 0.0519 31167TIP3 H250076 6.495 4.150 11.065 0.1870 -0.2455 0.9692 31168TIP3 OH250077 10.737 9.719 13.334 0.6753 -0.0681 0.2433 31168TIP3 H150078 10.746 9.625 13.353 0.1946 -0.5765 -1.7360 31168TIP3 H250079 10.822 9.743 13.297 0.7691 0.2618 0.6746 31169TIP3 OH250080 0.802 7.679 12.367 -0.5910 -0.2610 -0.1733 31169TIP3 H150081 0.886 7.636 12.378 -0.3918 0.7571 3.8281 31169TIP3 H250082 0.819 7.749 12.304 2.3119 1.3084 2.0742 31170TIP3 OH250083 9.258 11.602 4.598 -1.2174 -0.3293 -0.2476 31170TIP3 H150084 9.207 11.587 4.678 -1.4737 -1.4873 -0.6045 31170TIP3 H250085 9.288 11.515 4.573 0.3539 0.2451 -0.4526 31171TIP3 OH250086 3.594 8.351 10.077 0.2230 -0.2020 0.3969 31171TIP3 H150087 3.560 8.406 10.147 -0.7042 0.6702 -0.6840 31171TIP3 H250088 3.530 8.361 10.006 1.7089 -0.1293 -0.9916 31172TIP3 OH250089 10.190 0.794 3.695 -1.0447 -0.5791 -0.4763 31172TIP3 H150090 10.194 0.778 3.789 -1.6143 0.0164 -0.3441 31172TIP3 H250091 10.115 0.854 3.684 -0.3970 0.1226 -1.1920 31173TIP3 OH250092 10.713 6.188 3.464 -0.0697 -0.0293 -0.3953 31173TIP3 H150093 10.716 6.187 3.368 -0.5620 -0.0864 -0.4120 31173TIP3 H250094 10.629 6.229 3.485 0.1283 0.1710 0.0139 31174TIP3 OH250095 1.797 7.654 0.954 0.0650 -0.5441 -0.3376 31174TIP3 H150096 1.730 7.709 0.913 0.4606 -0.2155 -0.5525 31174TIP3 H250097 1.751 7.607 1.024 -0.9138 -2.0097 -1.8804 31175TIP3 OH250098 1.770 8.571 2.955 0.4269 0.9039 0.5724 31175TIP3 H150099 1.811 8.511 3.017 1.8251 -1.2456 -2.1797 31175TIP3 H250100 1.841 8.627 2.923 0.1597 0.7545 -0.3394 31176TIP3 OH250101 8.270 5.366 8.942 0.1274 -0.0350 0.2119 31176TIP3 H150102 8.329 5.311 8.891 0.1500 0.8517 -0.7537 31176TIP3 H250103 8.183 5.351 8.903 -0.1839 -0.7538 1.1323 31177TIP3 OH250104 1.779 5.968 2.042 -0.1695 -0.0351 0.1425 31177TIP3 H150105 1.719 5.894 2.042 1.8761 -1.7819 -1.3114 31177TIP3 H250106 1.759 6.015 1.961 -1.5170 1.1451 1.0992 31178TIP3 OH250107 3.572 8.861 3.211 0.0085 0.0328 0.0570 31178TIP3 H150108 3.609 8.775 3.190 3.0264 1.2287 0.0235 31178TIP3 H250109 3.580 8.911 3.129 -2.2607 0.2519 -0.1003 31179TIP3 OH250110 8.997 4.791 5.071 -0.1573 -0.0323 -0.1396 31179TIP3 H150111 9.040 4.778 4.986 -1.1837 -0.3923 -0.6239 31179TIP3 H250112 8.997 4.886 5.083 -1.1384 0.1225 -1.1737 31180TIP3 OH250113 5.474 11.455 3.256 -0.4006 0.0698 -0.2466 31180TIP3 H150114 5.544 11.518 3.273 -1.2759 0.4483 2.4906 31180TIP3 H250115 5.395 11.509 3.246 -1.0111 -0.5061 1.2416 31181TIP3 OH250116 10.518 1.009 13.294 0.3803 -0.5942 -0.5112 31181TIP3 H150117 10.538 1.039 13.383 -0.5959 -0.3817 -0.3500 31181TIP3 H250118 10.560 1.075 13.238 2.0170 -1.3692 -0.2607 31182TIP3 OH250119 1.769 6.573 1.628 0.0184 0.0032 -0.4201 31182TIP3 H150120 1.822 6.646 1.661 -0.8940 -0.1420 1.5557 31182TIP3 H250121 1.689 6.613 1.597 -0.0048 -0.0467 -0.4244 31183TIP3 OH250122 3.059 5.110 3.051 0.1032 0.1855 0.1873 31183TIP3 H150123 3.112 5.190 3.041 0.7769 -0.4373 -1.6080 31183TIP3 H250124 3.072 5.063 2.969 -1.0483 -1.3308 0.8435 31184TIP3 OH250125 6.320 4.933 2.388 -0.1472 -0.0251 -0.1647 31184TIP3 H150126 6.395 4.910 2.334 0.7259 0.7059 0.6940 31184TIP3 H250127 6.356 4.944 2.476 -1.2577 0.3718 0.2666 31185TIP3 OH250128 0.782 4.336 0.268 0.0366 0.1861 -0.2517 31185TIP3 H150129 0.783 4.375 0.356 -1.0491 -0.7980 0.2153 31185TIP3 H250130 0.820 4.249 0.280 0.3714 0.2422 -0.8710 31186TIP3 OH250131 4.797 4.250 1.315 -0.2567 -0.7111 0.6390 31186TIP3 H150132 4.719 4.300 1.337 -0.2585 -0.4442 0.0543 31186TIP3 H250133 4.806 4.186 1.386 -1.6189 -1.4739 0.1590 31187TIP3 OH250134 6.694 0.232 1.731 0.0782 0.4184 -0.0034 31187TIP3 H150135 6.746 0.154 1.745 -1.8006 -1.4244 -2.3217 31187TIP3 H250136 6.640 0.241 1.809 2.0429 0.9639 1.3632 31188TIP3 OH250137 3.958 9.198 1.249 -0.0126 -0.4482 -0.6146 31188TIP3 H150138 4.012 9.126 1.216 -0.7004 -1.0560 -0.4551 31188TIP3 H250139 3.871 9.180 1.214 -0.2338 0.2080 -0.4175 31189TIP3 OH250140 7.056 10.466 4.474 0.3419 0.5770 -0.3473 31189TIP3 H150141 7.064 10.414 4.393 0.3347 -2.8464 1.6501 31189TIP3 H250142 6.969 10.443 4.508 1.3589 -0.1572 1.8998 31190TIP3 OH250143 7.889 5.028 3.797 0.1706 0.2107 -0.5983 31190TIP3 H150144 7.840 4.947 3.782 -0.0060 0.5945 -2.2305 31190TIP3 H250145 7.969 5.000 3.842 -1.2269 -0.4888 1.6507 31191TIP3 OH250146 1.925 9.243 10.111 -0.0003 -0.1160 -0.2126 31191TIP3 H150147 1.983 9.171 10.136 -1.1332 -0.5250 1.4320 31191TIP3 H250148 1.848 9.200 10.074 0.9632 0.4468 -3.1224 31192TIP3 OH250149 7.325 7.418 2.504 0.1500 0.6173 0.3735 31192TIP3 H150150 7.292 7.381 2.422 0.7393 0.8547 0.0301 31192TIP3 H250151 7.282 7.366 2.572 -0.3207 0.4019 -0.0813 31193TIP3 OH250152 0.247 6.678 2.637 -0.4460 0.2393 -0.5629 31193TIP3 H150153 0.250 6.619 2.562 0.1022 1.0157 -1.1745 31193TIP3 H250154 0.227 6.763 2.599 -1.5436 0.3962 0.3401 31194TIP3 OH250155 10.744 0.372 2.157 -0.1461 0.2799 0.0370 31194TIP3 H150156 10.685 0.322 2.100 0.3947 -1.9007 1.2715 31194TIP3 H250157 10.736 0.330 2.243 0.4138 2.3269 1.1597 31195TIP3 OH250158 4.764 5.951 2.526 -0.3058 0.7931 -0.1117 31195TIP3 H150159 4.755 5.990 2.613 0.8878 1.5912 -0.3265 31195TIP3 H250160 4.796 6.022 2.471 -1.9139 0.5567 -1.4453 31196TIP3 OH250161 2.287 1.294 3.673 -0.3808 0.4129 0.3923 31196TIP3 H150162 2.356 1.259 3.616 -0.3127 -2.2413 1.9733 31196TIP3 H250163 2.213 1.235 3.661 -1.9108 2.3006 -0.0712 31197TIP3 OH250164 8.330 6.981 1.030 0.0933 -0.6159 0.3748 31197TIP3 H150165 8.349 7.073 1.045 0.6546 -0.7028 0.2045 31197TIP3 H250166 8.377 6.959 0.950 -1.8441 -0.4798 -0.8559 31198TIP3 OH250167 2.275 10.401 2.352 0.1714 0.1086 0.0551 31198TIP3 H150168 2.294 10.349 2.274 -1.2788 -0.6287 0.1472 31198TIP3 H250169 2.259 10.489 2.319 0.1074 -0.0766 -0.4148 31199TIP3 OH250170 9.157 8.706 13.262 0.1124 0.6871 -0.5404 31199TIP3 H150171 9.114 8.696 13.177 -0.8549 -1.1686 0.0927 31199TIP3 H250172 9.241 8.661 13.251 -0.0413 0.3865 -0.5055 31200TIP3 OH250173 5.603 9.938 0.744 -0.3378 0.1126 0.4487 31200TIP3 H150174 5.656 9.961 0.821 -0.8562 0.5187 0.6874 31200TIP3 H250175 5.523 9.900 0.780 -0.1885 -0.5654 0.0825 31201TIP3 OH250176 5.954 6.395 3.812 0.0111 -0.2366 -0.6273 31201TIP3 H150177 6.003 6.362 3.887 0.6533 -0.0560 -0.9612 31201TIP3 H250178 5.976 6.488 3.809 0.2463 -0.3074 -1.2285 31202TIP3 OH250179 11.521 11.151 0.402 0.7146 0.2348 0.5071 31202TIP3 H150180 11.543 11.072 0.451 0.2986 -0.5936 -0.6252 31202TIP3 H250181 11.605 11.188 0.377 0.9131 0.2089 1.1231 31203TIP3 OH250182 11.118 0.373 0.529 0.0827 -0.3101 0.1209 31203TIP3 H150183 11.146 0.338 0.444 2.0906 1.3295 0.0323 31203TIP3 H250184 11.027 0.344 0.538 0.4244 -2.1427 -1.6843 31204TIP3 OH250185 4.755 0.947 3.150 -0.2984 -0.0896 0.5921 31204TIP3 H150186 4.691 0.878 3.132 0.3099 -1.0013 1.7948 31204TIP3 H250187 4.840 0.906 3.134 0.0530 0.6995 0.3596 31205TIP3 OH250188 10.111 11.037 4.405 -0.2646 0.3633 -0.8583 31205TIP3 H150189 10.163 11.090 4.466 -0.0422 -1.1475 0.3161 31205TIP3 H250190 10.154 11.051 4.320 -0.0048 1.7659 -0.5292 31206TIP3 OH250191 1.603 7.265 10.756 0.0793 0.3970 0.0222 31206TIP3 H150192 1.655 7.221 10.689 1.0741 0.0599 0.9903 31206TIP3 H250193 1.665 7.286 10.825 -1.4099 -2.1195 2.3000 31207TIP3 OH250194 1.514 4.375 0.874 -0.0442 -0.2962 0.3048 31207TIP3 H150195 1.535 4.287 0.843 -0.0258 0.1987 -1.1507 31207TIP3 H250196 1.421 4.387 0.854 0.2663 0.4927 -0.7353 31208TIP3 OH250197 11.448 7.846 8.719 0.3438 0.4867 -0.0255 31208TIP3 H150198 11.532 7.807 8.743 -0.4329 -0.8062 0.7055 31208TIP3 H250199 11.411 7.786 8.654 0.0525 1.1270 -0.4609 31209TIP3 OH250200 2.990 9.711 0.118 -0.3353 -0.5911 -0.2064 31209TIP3 H150201 2.956 9.681 0.203 0.1504 1.3738 0.7562 31209TIP3 H250202 3.062 9.651 0.098 0.6878 -0.0930 1.6893 31210TIP3 OH250203 0.103 8.424 1.540 -0.3056 -0.1862 0.0648 31210TIP3 H150204 0.099 8.353 1.604 -1.6583 -0.5279 -0.3710 31210TIP3 H250205 0.092 8.381 1.455 2.8620 0.0727 -0.5894 31211TIP3 OH250206 8.989 9.449 4.556 0.0451 -0.4170 0.1528 31211TIP3 H150207 8.894 9.442 4.569 0.1546 0.5664 1.7623 31211TIP3 H250208 9.003 9.542 4.539 0.3168 -1.1061 -4.4192 31212TIP3 OH250209 9.266 6.743 2.847 0.4379 -0.5448 0.1622 31212TIP3 H150210 9.176 6.771 2.861 1.0869 0.8584 1.9306 31212TIP3 H250211 9.293 6.704 2.930 1.8284 0.2056 0.0984 31213TIP3 OH250212 7.799 1.619 1.792 0.0826 -0.6838 0.3613 31213TIP3 H150213 7.728 1.628 1.728 0.6049 -0.4350 -0.1921 31213TIP3 H250214 7.766 1.662 1.871 0.1467 0.6699 -0.3244 31214TIP3 OH250215 9.836 6.321 1.533 0.3326 -0.3684 0.2408 31214TIP3 H150216 9.880 6.391 1.484 -0.0707 -0.3404 -0.0880 31214TIP3 H250217 9.843 6.349 1.625 -1.5697 1.1479 -0.0116 31215TIP3 OH250218 10.897 10.151 9.697 0.0900 0.6116 0.3964 31215TIP3 H150219 10.894 10.055 9.706 1.9751 0.3080 -1.3148 31215TIP3 H250220 10.972 10.177 9.751 1.1312 0.7669 -1.0602 31216TIP3 OH250221 6.782 10.122 3.996 0.3660 0.3933 -0.0865 31216TIP3 H150222 6.721 10.162 4.058 1.7607 1.3155 0.7415 31216TIP3 H250223 6.822 10.196 3.951 -1.0582 -0.2574 -2.6183 31217TIP3 OH250224 9.069 11.571 8.894 0.4951 0.6144 -0.3309 31217TIP3 H150225 9.091 11.549 8.985 -2.2367 -0.4928 0.1536 31217TIP3 H250226 9.097 11.494 8.844 -1.7886 -0.6923 0.2502 31218TIP3 OH250227 11.040 0.103 12.998 -0.1635 -0.6753 -0.4708 31218TIP3 H150228 11.100 0.168 13.034 -1.4882 -0.1001 0.8197 31218TIP3 H250229 10.986 0.152 12.936 -0.9654 -0.5801 0.2815 31219TIP3 OH250230 11.377 8.497 4.955 -0.0719 0.4084 0.1672 31219TIP3 H150231 11.463 8.457 4.949 0.5029 1.5430 0.5475 31219TIP3 H250232 11.386 8.563 5.025 -1.5496 -0.2251 1.0068 31220TIP3 OH250233 1.856 7.812 4.389 0.5808 0.2189 0.2036 31220TIP3 H150234 1.780 7.838 4.338 0.8151 0.6727 0.0783 31220TIP3 H250235 1.849 7.717 4.397 1.2659 -0.0384 -1.8556 31221TIP3 OH250236 4.334 8.351 1.309 -0.2309 -0.2668 0.0083 31221TIP3 H150237 4.378 8.316 1.386 0.4791 1.9204 0.6652 31221TIP3 H250238 4.405 8.389 1.257 -1.0502 1.0760 -0.1610 31222TIP3 OH250239 10.795 11.605 4.243 -0.2198 0.2700 0.3639 31222TIP3 H150240 10.731 11.671 4.269 -1.4319 -0.4651 -0.5973 31222TIP3 H250241 10.749 11.522 4.254 0.5292 -0.2683 -0.4583 31223TIP3 OH250242 6.651 9.587 1.309 -0.1628 -0.6008 0.6700 31223TIP3 H150243 6.700 9.524 1.255 -0.3320 -0.4698 0.3611 31223TIP3 H250244 6.559 9.569 1.288 -0.1836 1.6580 -1.6471 31224TIP3 OH250245 8.428 2.546 0.922 -0.2809 0.2800 0.5006 31224TIP3 H150246 8.397 2.564 1.011 0.5605 -1.4290 1.1846 31224TIP3 H250247 8.388 2.461 0.900 -0.1127 0.4695 -0.5738 31225TIP3 OH250248 5.446 9.386 10.280 0.1029 0.0216 0.7717 31225TIP3 H150249 5.365 9.423 10.314 -0.0557 -0.3792 0.8343 31225TIP3 H250250 5.431 9.291 10.280 -0.9462 0.0175 -2.8459 31226TIP3 OH250251 0.515 2.807 11.758 0.8425 -0.0536 -0.0011 31226TIP3 H150252 0.513 2.766 11.672 -0.8624 1.0872 -0.5558 31226TIP3 H250253 0.428 2.844 11.769 1.0131 -0.1782 2.2375 31227TIP3 OH250254 9.553 2.970 3.250 -0.3537 0.1853 -0.3393 31227TIP3 H150255 9.572 3.022 3.172 1.2770 -0.0204 -0.1168 31227TIP3 H250256 9.499 3.027 3.305 -0.1941 0.9146 -0.9266 31228TIP3 OH250257 2.822 6.990 0.175 -0.6614 -0.0791 0.1553 31228TIP3 H150258 2.897 6.932 0.160 0.0137 1.2271 -2.0319 31228TIP3 H250259 2.834 7.023 0.264 0.7417 -0.7651 0.2474 31229TIP3 OH250260 2.841 6.116 3.053 0.1526 -0.2616 -0.6006 31229TIP3 H150261 2.854 6.198 3.100 -1.7701 -0.5090 0.4806 31229TIP3 H250262 2.874 6.049 3.113 -2.3018 -0.5775 0.5360 31230TIP3 OH250263 2.016 6.762 0.807 0.0893 0.1793 0.0286 31230TIP3 H150264 1.954 6.692 0.786 0.8096 -0.3508 -0.3799 31230TIP3 H250265 1.989 6.835 0.750 0.3602 -0.3392 -0.7893 31231TIP3 OH250266 1.459 3.438 10.807 0.2855 -0.3011 -0.2541 31231TIP3 H150267 1.473 3.426 10.901 1.7405 0.2014 -0.3815 31231TIP3 H250268 1.527 3.500 10.781 -0.5442 0.1006 -1.5142 31232TIP3 OH250269 1.347 8.218 0.045 0.3141 0.5928 0.1623 31232TIP3 H150270 1.426 8.198 -0.005 -0.8434 -0.9441 -1.1409 31232TIP3 H250271 1.377 8.224 0.136 1.8833 -0.1802 -0.2774 31233TIP3 OH250272 10.422 11.104 12.352 -0.0880 0.5038 -0.6745 31233TIP3 H150273 10.437 11.037 12.418 -1.0149 1.3188 0.4234 31233TIP3 H250274 10.509 11.132 12.325 0.3033 -0.2589 -0.2236 31234TIP3 OH250275 2.019 7.189 3.812 0.2732 0.3911 0.0376 31234TIP3 H150276 2.035 7.241 3.733 -0.1083 -0.2303 -0.4627 31234TIP3 H250277 2.093 7.210 3.870 1.2153 -0.0565 -0.9660 31235TIP3 OH250278 4.395 3.540 11.870 0.3080 -0.5984 0.1430 31235TIP3 H150279 4.407 3.602 11.941 -0.9402 -1.1643 0.8837 31235TIP3 H250280 4.415 3.590 11.791 1.3698 0.1338 0.8588 31236TIP3 OH250281 5.421 4.610 2.031 1.1409 0.1477 -0.2467 31236TIP3 H150282 5.412 4.704 2.043 0.3753 0.0774 -0.1766 31236TIP3 H250283 5.372 4.572 2.104 0.6044 -0.2922 -0.8145 31237TIP3 OH250284 1.105 10.369 12.442 -0.0925 0.1138 -0.3168 31237TIP3 H150285 1.136 10.454 12.412 0.4080 -0.4742 -1.5426 31237TIP3 H250286 1.056 10.388 12.522 0.0151 1.5414 -0.5648 31238TIP3 OH250287 2.995 1.151 0.040 -1.3327 0.4870 0.0337 31238TIP3 H150288 3.077 1.141 0.087 -0.6323 1.8179 -0.8360 31238TIP3 H250289 2.955 1.064 0.041 1.3339 -0.8801 -1.8475 31239TIP3 OH250290 2.010 0.360 10.489 0.0411 0.0420 0.1135 31239TIP3 H150291 2.023 0.296 10.559 0.9960 -1.9312 -1.7491 31239TIP3 H250292 2.087 0.416 10.493 1.0213 -1.2302 -0.4974 31240TIP3 OH250293 2.440 6.450 11.464 -0.3403 -0.2162 0.0468 31240TIP3 H150294 2.344 6.445 11.470 -0.1779 -2.1950 2.1882 31240TIP3 H250295 2.460 6.541 11.488 -1.6618 0.1623 -0.1997 31241TIP3 OH250296 8.784 6.631 12.580 0.3104 0.7970 0.0265 31241TIP3 H150297 8.767 6.711 12.530 -2.2264 1.0103 1.1082 31241TIP3 H250298 8.820 6.662 12.663 -0.8097 0.8418 0.5018 31242TIP3 OH250299 8.314 10.804 0.127 0.3640 0.5105 0.6231 31242TIP3 H150300 8.266 10.785 0.046 2.0663 2.2874 -0.9086 31242TIP3 H250301 8.331 10.898 0.123 0.0111 0.7804 3.3867 31243TIP3 OH250302 2.814 6.128 4.036 0.1891 -0.5740 0.0481 31243TIP3 H150303 2.793 6.056 3.977 -0.5237 1.5737 -2.5265 31243TIP3 H250304 2.731 6.173 4.051 0.6224 -0.2097 1.5277 31244TIP3 OH250305 4.357 8.645 1.189 0.0952 0.0496 -0.4088 31244TIP3 H150306 4.342 8.554 1.162 1.6218 -0.0751 -0.9042 31244TIP3 H250307 4.301 8.656 1.266 2.7007 -2.5962 2.1540 31245TIP3 OH250308 0.385 6.747 0.899 -0.6428 -0.4128 -0.1551 31245TIP3 H150309 0.453 6.805 0.934 0.2963 -1.3709 -0.3586 31245TIP3 H250310 0.340 6.801 0.834 1.4563 -0.4390 -1.7455 31246TIP3 OH250311 11.166 10.411 10.527 0.0158 -0.1257 -0.1886 31246TIP3 H150312 11.191 10.373 10.443 3.0895 -1.9043 1.3532 31246TIP3 H250313 11.114 10.343 10.569 1.1346 -0.5427 0.5451 31247TIP3 OH250314 1.197 10.349 5.248 -0.0932 0.1749 -0.1298 31247TIP3 H150315 1.131 10.305 5.301 0.2088 -0.1839 -0.0481 31247TIP3 H250316 1.179 10.443 5.261 -0.0906 0.0934 0.5186 31248TIP3 OH250317 5.108 9.945 0.399 0.5630 0.0446 -0.0260 31248TIP3 H150318 5.090 10.039 0.393 -0.5657 -0.0249 1.5688 31248TIP3 H250319 5.180 9.938 0.461 0.4986 -0.1653 0.0253 31249TIP3 OH250320 10.650 7.062 0.015 -0.2794 -0.1647 -0.4532 31249TIP3 H150321 10.624 6.983 -0.032 1.0959 -0.7569 -0.2763 31249TIP3 H250322 10.571 7.115 0.019 -0.9462 -1.0390 -1.5556 31250TIP3 OH250323 1.566 3.577 11.420 -0.2117 0.3840 0.0700 31250TIP3 H150324 1.524 3.499 11.383 -0.0583 0.6426 -0.6875 31250TIP3 H250325 1.523 3.590 11.505 0.0596 -0.7546 0.3867 31251TIP3 OH250326 4.465 9.772 1.910 -0.7525 -0.3969 -0.4557 31251TIP3 H150327 4.426 9.686 1.929 -0.7372 -0.2800 0.1119 31251TIP3 H250328 4.448 9.824 1.989 0.4301 -0.2980 -0.2467 31252TIP3 OH250329 8.964 0.433 10.201 0.2038 0.3173 -0.0673 31252TIP3 H150330 8.922 0.517 10.183 1.6960 0.8222 -1.5814 31252TIP3 H250331 9.019 0.449 10.278 -0.1192 0.4944 0.1265 31253TIP3 OH250332 0.700 6.534 4.163 -0.1763 0.4441 0.4255 31253TIP3 H150333 0.782 6.565 4.125 0.9986 -2.8293 -0.0401 31253TIP3 H250334 0.718 6.444 4.188 -3.3376 -0.0493 1.3805 31254TIP3 OH250335 2.865 5.519 3.949 -0.6313 -0.1905 0.3650 31254TIP3 H150336 2.938 5.477 3.994 -0.6976 0.2343 0.8847 31254TIP3 H250337 2.792 5.514 4.011 -0.7095 0.4452 0.3366 31255TIP3 OH250338 3.469 7.536 2.463 -0.2695 0.0279 0.0782 31255TIP3 H150339 3.513 7.606 2.416 -0.1602 -0.4720 -0.5753 31255TIP3 H250340 3.391 7.517 2.412 -0.0359 -0.6690 -0.0418 31256TIP3 OH250341 3.439 6.337 12.349 0.1437 0.4613 0.5338 31256TIP3 H150342 3.465 6.284 12.274 -0.6296 0.7439 0.0491 31256TIP3 H250343 3.350 6.364 12.329 0.4436 1.7700 0.8580 31257TIP3 OH250344 1.767 9.982 1.177 0.1785 0.3062 -0.1292 31257TIP3 H150345 1.689 10.038 1.181 0.7004 0.9689 1.8052 31257TIP3 H250346 1.839 10.039 1.202 0.9166 -0.8907 0.5915 31258TIP3 OH250347 2.414 1.063 2.375 -0.1982 0.2299 -0.0368 31258TIP3 H150348 2.480 1.103 2.431 -0.4487 1.2291 -0.4278 31258TIP3 H250349 2.425 0.969 2.388 0.5696 0.4118 0.7286 31259TIP3 OH250350 0.294 9.665 9.965 0.5975 0.1641 -0.4207 31259TIP3 H150351 0.369 9.664 9.907 2.5039 0.5287 1.8766 31259TIP3 H250352 0.329 9.695 10.049 -1.3781 -2.7988 1.6775 31260TIP3 OH250353 1.593 8.055 1.432 -0.6016 -0.1733 0.3808 31260TIP3 H150354 1.530 7.986 1.450 -1.5622 0.7163 0.5115 31260TIP3 H250355 1.646 8.061 1.512 -0.5936 -0.6710 0.4127 31261TIP3 OH250356 6.294 8.575 3.329 0.2408 0.2146 -0.2104 31261TIP3 H150357 6.259 8.546 3.245 -1.1807 4.4001 -1.3154 31261TIP3 H250358 6.232 8.542 3.394 0.0426 -1.0887 -1.0316 31262TIP3 OH250359 4.836 5.859 0.985 -0.7342 0.5526 -0.3472 31262TIP3 H150360 4.759 5.814 1.020 -0.9979 0.9556 -0.4032 31262TIP3 H250361 4.888 5.789 0.945 -1.8963 0.4739 -1.8343 31263TIP3 OH250362 2.894 10.199 3.695 0.0743 0.5910 -0.2548 31263TIP3 H150363 2.880 10.230 3.784 -0.7767 0.1675 -0.2335 31263TIP3 H250364 2.822 10.236 3.644 0.0663 0.1267 -0.5936 31264TIP3 OH250365 3.315 1.408 4.092 -0.0885 -0.1905 -0.5409 31264TIP3 H150366 3.235 1.372 4.131 0.5519 -0.1185 0.9168 31264TIP3 H250367 3.287 1.446 4.009 -1.8260 1.0904 0.5842 31265TIP3 OH250368 11.093 6.152 1.702 0.6249 0.4348 0.4112 31265TIP3 H150369 11.153 6.088 1.662 1.7641 1.4228 0.4994 31265TIP3 H250370 11.006 6.114 1.689 1.2986 -1.4042 0.9413 31266TIP3 OH250371 3.968 9.508 9.746 -0.0119 0.2579 -0.4820 31266TIP3 H150372 3.886 9.549 9.717 -0.9222 -0.9367 0.3114 31266TIP3 H250373 3.945 9.417 9.761 1.3603 0.0073 0.2376 31267TIP3 OH250374 8.845 0.249 12.525 -0.4566 -0.0853 -0.3043 31267TIP3 H150375 8.801 0.326 12.561 -1.2936 -0.9379 0.5400 31267TIP3 H250376 8.840 0.184 12.595 -0.6950 -1.2635 -1.3934 31268TIP3 OH250377 0.060 11.299 1.171 -0.4840 -0.1578 0.0936 31268TIP3 H150378 0.071 11.330 1.081 -0.1751 -1.2325 -0.2654 31268TIP3 H250379 -0.024 11.253 1.171 -1.6984 1.9551 1.0157 31269TIP3 OH250380 2.858 6.896 3.277 0.0359 0.3021 -0.0451 31269TIP3 H150381 2.895 6.984 3.287 1.4583 -0.0973 -1.3926 31269TIP3 H250382 2.779 6.897 3.331 -0.1835 2.5177 -0.3171 31270TIP3 OH250383 1.761 7.042 2.623 -0.4844 -0.0645 -0.4905 31270TIP3 H150384 1.798 7.130 2.615 -0.3064 -0.2623 -2.1954 31270TIP3 H250385 1.814 6.999 2.690 -0.6259 1.1332 0.4124 31271TIP3 OH250386 3.490 4.010 4.868 -0.8674 -0.2199 -0.5973 31271TIP3 H150387 3.561 4.007 4.933 -0.8612 0.3115 -0.5712 31271TIP3 H250388 3.457 4.100 4.874 -0.3710 0.0722 -1.8645 31272TIP3 OH250389 1.040 9.503 3.027 0.1635 0.4780 0.1568 31272TIP3 H150390 1.097 9.455 3.087 0.6227 0.7994 -0.0195 31272TIP3 H250391 0.960 9.451 3.025 -0.5057 1.3085 2.3048 31273TIP3 OH250392 3.650 7.714 0.196 0.9307 0.4648 -0.0284 31273TIP3 H150393 3.568 7.668 0.212 0.3526 1.4326 -0.1558 31273TIP3 H250394 3.690 7.723 0.282 0.9541 -0.0881 0.0233 31274TIP3 OH250395 1.215 2.971 12.499 -0.0014 -0.3767 0.1709 31274TIP3 H150396 1.163 2.991 12.421 0.7073 1.6245 0.1605 31274TIP3 H250397 1.152 2.934 12.561 -0.8431 -0.6800 -0.8347 31275TIP3 OH250398 4.560 1.092 4.556 0.0500 0.3491 -0.1088 31275TIP3 H150399 4.620 1.100 4.482 0.4391 -0.3570 0.1226 31275TIP3 H250400 4.496 1.027 4.527 0.1116 0.1892 0.1170 31276TIP3 OH250401 6.031 10.295 3.024 0.0721 0.0377 -0.3031 31276TIP3 H150402 6.124 10.314 3.021 -0.1355 1.1948 -0.1037 31276TIP3 H250403 5.997 10.350 3.094 -0.4267 -2.0563 1.1964 31277TIP3 OH250404 7.640 1.358 9.349 0.1449 -0.2444 0.3259 31277TIP3 H150405 7.733 1.338 9.338 0.3274 0.4812 0.4964 31277TIP3 H250406 7.595 1.283 9.310 0.7989 -0.6759 0.3780 31278TIP3 OH250407 3.105 9.298 0.049 -0.4381 0.1510 -0.0102 31278TIP3 H150408 3.146 9.274 0.132 2.0582 0.4447 -1.0861 31278TIP3 H250409 3.118 9.222 -0.007 1.6757 1.4311 -1.3868 31279TIP3 OH250410 4.724 1.433 4.145 -0.1393 0.2648 -0.4815 31279TIP3 H150411 4.757 1.520 4.166 0.2240 0.0575 -0.1731 31279TIP3 H250412 4.789 1.373 4.182 0.2425 -0.1334 -1.7502 31280TIP3 OH250413 7.759 7.386 4.237 0.4470 0.0464 -0.3529 31280TIP3 H150414 7.673 7.417 4.209 0.4494 -0.6887 -1.2144 31280TIP3 H250415 7.741 7.328 4.311 0.1440 -0.5780 -0.9131 31281TIP3 OH250416 8.314 0.599 2.703 0.1611 -0.0666 0.1890 31281TIP3 H150417 8.294 0.570 2.614 -2.8103 -0.4364 0.8738 31281TIP3 H250418 8.356 0.684 2.691 -2.8047 1.3082 -1.6122 31282TIP3 OH250419 5.121 5.104 11.988 0.4953 0.0245 -0.1255 31282TIP3 H150420 5.074 5.095 11.906 -1.1175 -0.6010 0.8143 31282TIP3 H250421 5.060 5.150 12.046 1.7627 0.8701 0.5994 31283TIP3 OH250422 2.378 7.009 1.016 0.6285 -0.7843 -0.5456 31283TIP3 H150423 2.461 6.974 1.050 -1.2798 -3.0343 2.3165 31283TIP3 H250424 2.346 6.942 0.956 -0.5603 -1.5648 0.8818 31284TIP3 OH250425 1.008 10.686 2.121 0.0876 0.1861 -0.1729 31284TIP3 H150426 0.979 10.773 2.148 0.1825 -0.3026 1.6243 31284TIP3 H250427 0.948 10.626 2.164 0.6417 -0.6839 -0.5830 31285TIP3 OH250428 2.705 5.235 4.228 -0.1862 -0.2213 0.7135 31285TIP3 H150429 2.800 5.236 4.242 -0.3825 -0.8476 2.2639 31285TIP3 H250430 2.676 5.322 4.257 -0.0167 0.2974 -0.5789 31286TIP3 OH250431 3.107 11.555 5.295 0.1898 -0.0119 0.5357 31286TIP3 H150432 3.107 11.649 5.275 -0.0943 0.1555 1.2929 31286TIP3 H250433 3.199 11.531 5.298 0.3250 0.5655 1.7586 31287TIP3 OH250434 5.349 9.682 10.623 -0.1956 0.1546 -0.4732 31287TIP3 H150435 5.390 9.598 10.645 -0.8450 -0.1574 -0.4431 31287TIP3 H250436 5.256 9.662 10.615 -0.1986 0.6011 -1.7635 31288TIP3 OH250437 3.088 2.193 4.968 0.2963 0.0669 0.3688 31288TIP3 H150438 3.086 2.131 5.041 0.5841 -0.5206 -0.1117 31288TIP3 H250439 3.176 2.231 4.970 -0.2328 1.3098 1.3420 31289TIP3 OH250440 6.015 4.736 2.049 -0.6452 -0.2217 -0.0772 31289TIP3 H150441 6.107 4.712 2.060 -0.0531 2.4731 2.0292 31289TIP3 H250442 5.969 4.686 2.117 -0.2594 0.4730 0.7173 31290TIP3 OH250443 8.336 4.609 12.664 -0.2189 -0.3984 -0.2488 31290TIP3 H150444 8.393 4.671 12.708 0.4476 -0.8403 -0.4658 31290TIP3 H250445 8.326 4.644 12.575 -1.7755 0.6290 0.2955 31291TIP3 OH250446 9.998 1.658 12.864 -0.0333 -0.1095 -0.2238 31291TIP3 H150447 10.026 1.654 12.772 -0.6073 -2.5926 -0.3527 31291TIP3 H250448 10.055 1.724 12.903 2.2384 -1.0695 -1.7101 31292TIP3 OH250449 11.369 10.403 11.301 0.0345 0.1993 0.3040 31292TIP3 H150450 11.307 10.337 11.271 0.8136 -0.8763 1.0036 31292TIP3 H250451 11.392 10.376 11.390 2.7457 -0.3899 -0.4871 31293TIP3 OH250452 6.823 7.698 11.375 0.9955 0.3611 -0.3578 31293TIP3 H150453 6.892 7.700 11.442 0.3963 0.7479 0.2599 31293TIP3 H250454 6.755 7.642 11.414 0.3058 1.2281 -0.3026 31294TIP3 OH250455 2.650 1.685 3.286 0.2322 0.3453 -0.4393 31294TIP3 H150456 2.654 1.591 3.302 1.2802 0.8755 3.5633 31294TIP3 H250457 2.726 1.704 3.231 0.3360 -1.0490 -0.7977 31295TIP3 OH250458 9.647 9.205 1.695 -0.4014 -0.2989 0.3153 31295TIP3 H150459 9.561 9.213 1.736 -0.0605 -1.6012 1.3246 31295TIP3 H250460 9.685 9.125 1.732 1.0048 -0.0760 -0.5595 31296TIP3 OH250461 4.274 6.602 1.666 0.1096 -0.3790 0.0151 31296TIP3 H150462 4.227 6.670 1.714 0.8967 0.3876 -0.2642 31296TIP3 H250463 4.278 6.528 1.726 0.2923 0.2456 0.7884 31297TIP3 OH250464 9.812 11.166 1.434 0.3191 0.6997 -0.0049 31297TIP3 H150465 9.736 11.175 1.376 0.3832 2.4781 0.1507 31297TIP3 H250466 9.875 11.115 1.383 -1.4782 -2.1734 0.4199 31298TIP3 OH250467 10.013 2.980 3.299 -0.5216 -0.2322 0.0847 31298TIP3 H150468 10.065 2.966 3.220 -3.4025 -2.6719 -1.6122 31298TIP3 H250469 10.028 2.901 3.352 -1.1418 -0.1649 0.3711 31299TIP3 OH250470 1.087 5.733 4.078 -0.0209 0.2642 -0.8084 31299TIP3 H150471 1.075 5.758 3.986 2.7486 -0.2701 -1.3993 31299TIP3 H250472 1.129 5.647 4.075 0.6534 0.4845 0.9156 31300TIP3 OH250473 10.717 8.816 0.559 -0.6195 -0.1699 -0.1343 31300TIP3 H150474 10.623 8.817 0.577 -0.5591 1.5460 0.1994 31300TIP3 H250475 10.757 8.824 0.645 -0.1170 -1.6413 -0.1974 31301TIP3 OH250476 2.942 6.340 9.269 -0.2145 0.1720 -0.2029 31301TIP3 H150477 3.020 6.339 9.212 -0.3098 -0.6846 -0.3402 31301TIP3 H250478 2.898 6.257 9.249 1.5831 -1.9666 3.6215 31302TIP3 OH250479 8.199 3.170 11.451 -0.1738 -0.5851 -0.2945 31302TIP3 H150480 8.226 3.178 11.542 0.2772 0.0052 -0.4735 31302TIP3 H250481 8.215 3.079 11.429 1.6935 -0.2626 -0.3863 31303TIP3 OH250482 8.979 9.003 3.326 -0.1436 0.9263 0.4069 31303TIP3 H150483 9.038 8.927 3.317 -1.9440 -0.7683 2.0094 31303TIP3 H250484 8.923 8.999 3.248 0.0668 0.8951 0.2566 31304TIP3 OH250485 10.174 9.817 2.040 -0.7642 -0.2982 -0.1735 31304TIP3 H150486 10.224 9.866 1.974 -0.6448 1.7372 1.3355 31304TIP3 H250487 10.178 9.726 2.010 1.3201 0.2106 -1.6715 31305TIP3 OH250488 2.570 8.420 1.648 0.6835 -0.1141 0.1343 31305TIP3 H150489 2.615 8.430 1.732 2.6910 -2.4476 -0.5469 31305TIP3 H250490 2.592 8.498 1.598 1.3286 0.2525 0.9820 31306TIP3 OH250491 3.475 9.754 9.632 0.2019 -0.6021 -0.3067 31306TIP3 H150492 3.431 9.817 9.574 -0.0052 -0.9884 -0.5717 31306TIP3 H250493 3.426 9.673 9.622 0.6703 -0.9030 -0.2206 31307TIP3 OH250494 6.088 0.388 3.431 -0.6350 0.5283 -0.4043 31307TIP3 H150495 6.029 0.321 3.468 -1.6289 2.1935 1.2053 31307TIP3 H250496 6.029 0.451 3.390 0.3239 0.1908 -2.4394 31308TIP3 OH250497 6.966 2.624 11.010 0.5729 0.5042 -0.5655 31308TIP3 H150498 6.941 2.629 10.918 1.0025 -2.0465 -0.9086 31308TIP3 H250499 7.061 2.610 11.008 0.3351 -1.5478 0.1050 31309TIP3 OH250500 4.276 8.579 2.109 0.0379 0.4294 -0.0134 31309TIP3 H150501 4.303 8.488 2.096 1.8060 0.9245 -0.0514 31309TIP3 H250502 4.213 8.596 2.040 -0.6378 -0.8911 0.2533 31310TIP3 OH250503 10.655 10.739 11.161 -0.2634 0.6624 -0.0879 31310TIP3 H150504 10.728 10.783 11.118 -0.2264 0.8991 0.2083 31310TIP3 H250505 10.641 10.659 11.110 1.1432 -0.1248 0.6956 31311TIP3 OH250506 1.368 8.001 1.704 -0.1993 -0.3800 0.6801 31311TIP3 H150507 1.367 7.970 1.614 2.6743 1.6780 -0.2076 31311TIP3 H250508 1.388 7.923 1.756 1.6646 -1.0295 -0.8750 31312TIP3 OH250509 7.971 0.037 1.959 0.3727 0.0442 0.3260 31312TIP3 H150510 7.919 0.097 2.014 0.4108 2.4778 -2.0952 31312TIP3 H250511 7.906 -0.004 1.902 0.8054 1.3080 -1.1138 31313TIP3 OH250512 5.739 11.288 2.706 -0.4002 -0.1439 -0.3167 31313TIP3 H150513 5.788 11.259 2.629 0.9911 1.6514 -0.1598 31313TIP3 H250514 5.703 11.207 2.743 3.1117 -1.7224 0.0235 31314TIP3 OH250515 10.031 8.629 4.850 -0.5023 -0.0030 -0.3885 31314TIP3 H150516 10.087 8.591 4.917 -2.1956 0.7235 1.5440 31314TIP3 H250517 10.007 8.555 4.794 0.4101 -0.7615 0.1840 31315TIP3 OH250518 8.931 3.900 2.614 0.0118 0.4469 0.1959 31315TIP3 H150519 8.866 3.904 2.544 1.0602 1.2655 -0.7949 31315TIP3 H250520 8.881 3.892 2.694 -1.3261 1.3919 -0.5112 31316TIP3 OH250521 5.055 1.468 0.810 0.5332 0.8056 1.2291 31316TIP3 H150522 4.969 1.490 0.846 0.8012 2.1521 1.1281 31316TIP3 H250523 5.072 1.379 0.840 -0.5321 0.8250 1.9584 31317TIP3 OH250524 1.474 2.998 10.661 -0.3573 -0.0368 0.0036 31317TIP3 H150525 1.521 3.082 10.660 -0.1708 -0.0732 1.8446 31317TIP3 H250526 1.522 2.943 10.599 -1.8774 1.8580 -3.1072 31318TIP3 OH250527 10.444 6.973 0.467 0.5240 -0.3394 -0.8910 31318TIP3 H150528 10.425 6.900 0.407 -1.3385 -0.6724 0.0235 31318TIP3 H250529 10.448 7.050 0.411 -1.6035 -0.5785 -1.4575 31319TIP3 OH250530 5.229 7.014 4.000 0.5647 -0.2143 0.0352 31319TIP3 H150531 5.156 7.034 4.058 -0.8005 1.0708 -2.0304 31319TIP3 H250532 5.288 7.089 4.009 2.0999 -1.5300 2.1850 31320TIP3 OH250533 10.608 6.236 11.365 -0.0128 -0.3888 0.4009 31320TIP3 H150534 10.671 6.190 11.309 -2.1508 -1.1208 -1.5964 31320TIP3 H250535 10.642 6.325 11.370 0.6340 -0.4597 -1.6075 31321TIP3 OH250536 1.590 9.832 1.851 0.2152 0.4446 0.8494 31321TIP3 H150537 1.637 9.861 1.929 0.9169 0.1869 0.5342 31321TIP3 H250538 1.507 9.796 1.884 1.3786 -1.6148 1.7006 31322TIP3 OH250539 2.679 3.666 2.603 -0.4902 0.0360 0.0850 31322TIP3 H150540 2.728 3.722 2.542 0.0550 -2.4463 -1.9351 31322TIP3 H250541 2.630 3.606 2.547 -1.0935 -1.4648 2.0881 31323TIP3 OH250542 3.892 8.824 0.971 0.1884 -0.2013 -0.4435 31323TIP3 H150543 3.894 8.732 0.997 -1.6288 -0.1164 0.1786 31323TIP3 H250544 3.984 8.850 0.965 0.7314 -1.9895 -0.4396 31324TIP3 OH250545 0.228 6.799 0.594 -0.3294 -0.8491 -0.3157 31324TIP3 H150546 0.174 6.720 0.600 -3.4226 1.0334 -1.0123 31324TIP3 H250547 0.168 6.866 0.560 1.7854 2.1113 1.3424 31325TIP3 OH250548 2.776 7.455 0.689 0.5057 0.2589 -0.1806 31325TIP3 H150549 2.811 7.372 0.723 -0.3114 0.2459 0.6741 31325TIP3 H250550 2.830 7.522 0.731 0.6826 0.1870 -0.2904 31326TIP3 OH250551 10.349 10.880 0.789 0.0922 -0.2543 -0.2790 31326TIP3 H150552 10.269 10.916 0.826 -0.5159 -0.9138 -0.9103 31326TIP3 H250553 10.377 10.813 0.851 -0.1996 -0.4563 -0.3634 31327TIP3 OH250554 7.758 3.663 4.195 0.4695 0.1142 0.4976 31327TIP3 H150555 7.768 3.621 4.280 -0.7527 -1.2426 0.0158 31327TIP3 H250556 7.826 3.623 4.141 1.6615 1.4308 0.9484 31328TIP3 OH250557 2.981 7.308 2.807 0.1213 -0.4073 0.2856 31328TIP3 H150558 2.914 7.256 2.763 -0.2465 -0.2562 0.6627 31328TIP3 H250559 3.061 7.292 2.757 0.1109 -1.6714 0.6441 31329TIP3 OH250560 -0.014 5.391 10.936 -0.1595 0.7427 -0.3502 31329TIP3 H150561 -0.005 5.324 11.004 -0.2835 1.8149 0.7504 31329TIP3 H250562 0.062 5.448 10.947 0.0796 0.6711 -1.4382 31330TIP3 OH250563 7.927 3.338 1.137 -0.1590 0.0168 -0.4906 31330TIP3 H150564 7.986 3.385 1.196 -1.0424 -1.0108 1.3002 31330TIP3 H250565 7.893 3.266 1.190 -0.1566 -1.6486 -2.6124 31331TIP3 OH250566 3.958 10.850 12.790 0.1442 -0.1655 -0.8081 31331TIP3 H150567 3.953 10.814 12.702 -0.1010 -0.8534 -0.5261 31331TIP3 H250568 3.946 10.774 12.847 -2.8699 0.6188 -0.1826 31332TIP3 OH250569 2.735 5.605 1.122 0.0360 -0.4631 0.3248 31332TIP3 H150570 2.762 5.691 1.092 0.7637 -0.2267 1.5575 31332TIP3 H250571 2.741 5.610 1.218 -0.7120 -1.6253 0.4570 31333TIP3 OH250572 8.331 1.963 1.830 -0.2015 0.1270 -0.1988 31333TIP3 H150573 8.281 1.963 1.912 -1.7347 -0.6223 -1.0862 31333TIP3 H250574 8.298 2.038 1.782 -0.2623 -0.1918 -0.6610 31334TIP3 OH250575 3.914 8.444 4.490 0.3450 -0.2136 0.5836 31334TIP3 H150576 3.860 8.377 4.533 -0.8355 -0.0423 -0.5565 31334TIP3 H250577 3.855 8.485 4.427 1.7818 0.1053 -0.6047 31335TIP3 OH250578 6.175 3.566 10.728 0.1594 0.1204 -0.4945 31335TIP3 H150579 6.148 3.543 10.639 0.4579 -0.2073 -0.5031 31335TIP3 H250580 6.227 3.492 10.758 2.0434 1.2170 -0.9079 31336TIP3 OH250581 6.683 5.648 5.029 0.1738 0.1329 0.1224 31336TIP3 H150582 6.735 5.568 5.030 -1.2421 -1.0291 4.4040 31336TIP3 H250583 6.594 5.618 5.009 -0.3417 0.5419 1.6107 31337TIP3 OH250584 0.895 0.014 11.244 0.0962 0.1119 0.4396 31337TIP3 H150585 0.951 -0.060 11.267 -0.9396 -0.3387 1.6695 31337TIP3 H250586 0.888 0.064 11.325 -0.3991 0.7493 0.0101 31338TIP3 OH250587 3.506 5.629 2.337 0.0135 -0.2658 -0.4690 31338TIP3 H150588 3.536 5.626 2.247 0.9067 -0.9095 -0.1714 31338TIP3 H250589 3.522 5.719 2.365 1.3610 -0.4814 -0.4450 31339TIP3 OH250590 10.420 7.880 10.748 -0.7012 -0.4225 -0.8390 31339TIP3 H150591 10.504 7.835 10.762 -0.3863 0.2395 -0.5852 31339TIP3 H250592 10.369 7.818 10.696 -0.8206 -1.7148 0.7322 31340TIP3 OH250593 4.396 5.135 5.026 -0.4998 0.3167 -0.6466 31340TIP3 H150594 4.332 5.186 5.076 0.6970 1.6233 -0.3980 31340TIP3 H250595 4.436 5.077 5.090 0.8222 1.7804 -0.1039 31341TIP3 OH250596 9.319 7.158 2.841 -0.1696 0.1220 0.4749 31341TIP3 H150597 9.301 7.238 2.890 1.9435 0.9219 0.0706 31341TIP3 H250598 9.289 7.087 2.898 -2.3040 1.1833 0.7342 31342TIP3 OH250599 5.736 8.898 12.378 -0.0792 0.4476 -0.3764 31342TIP3 H150600 5.684 8.912 12.299 0.8031 2.4829 -0.6727 31342TIP3 H250601 5.700 8.959 12.442 -0.7675 -1.1578 0.8465 31343TIP3 OH250602 9.717 2.167 2.033 0.6019 -0.1305 -0.1334 31343TIP3 H150603 9.694 2.092 2.088 -1.9435 0.6918 0.0591 31343TIP3 H250604 9.788 2.135 1.977 -0.0323 -2.5168 0.3082 31344TIP3 OH250605 11.125 8.317 0.771 0.1450 0.4705 -0.7449 31344TIP3 H150606 11.070 8.356 0.703 -0.7379 2.3353 0.9354 31344TIP3 H250607 11.210 8.359 0.759 0.6755 -0.8562 -2.0142 31345TIP3 OH250608 8.079 1.921 0.041 -0.0639 -0.6975 0.6333 31345TIP3 H150609 8.094 1.865 -0.035 1.2000 -0.6642 0.8221 31345TIP3 H250610 8.161 1.971 0.050 0.0705 -1.1528 2.3723 31346TIP3 OH250611 8.063 6.735 11.574 -0.3955 0.3830 -0.1721 31346TIP3 H150612 7.977 6.770 11.595 -1.5187 -2.2440 -0.0095 31346TIP3 H250613 8.054 6.698 11.486 0.4044 -0.3056 0.0202 31347TIP3 OH250614 9.884 3.704 3.259 0.2404 -0.6622 0.2775 31347TIP3 H150615 9.860 3.685 3.168 -1.7741 -1.3600 0.9244 31347TIP3 H250616 9.805 3.687 3.310 0.0508 3.4564 1.7577 31348TIP3 OH250617 0.472 0.857 0.970 0.1419 -0.2904 0.2677 31348TIP3 H150618 0.437 0.937 0.930 -2.1082 -1.1542 0.3833 31348TIP3 H250619 0.397 0.816 1.012 1.5155 -1.8120 1.3608 31349TIP3 OH250620 10.283 9.319 3.409 -0.4978 0.6050 -0.1476 31349TIP3 H150621 10.379 9.313 3.414 -0.4810 1.2007 0.4094 31349TIP3 H250622 10.254 9.230 3.391 0.2225 0.5972 -1.3313 31350TIP3 OH250623 11.493 6.973 13.254 -0.1450 -0.9328 0.1222 31350TIP3 H150624 11.514 6.965 13.347 0.3017 0.7064 0.1850 31350TIP3 H250625 11.439 7.052 13.248 -0.8421 -1.4574 -0.9268 31351TIP3 OH250626 7.058 11.038 4.028 0.1996 0.2588 -0.0106 31351TIP3 H150627 6.978 11.024 4.079 -1.5517 3.2976 -1.6282 31351TIP3 H250628 7.070 10.957 3.979 -1.4294 -0.5430 0.8297 31352TIP3 OH250629 0.333 3.940 11.297 0.2914 -1.3773 0.0819 31352TIP3 H150630 0.238 3.952 11.293 0.2378 -1.8566 -0.2654 31352TIP3 H250631 0.363 3.957 11.207 0.5663 -0.9671 0.2506 31353TIP3 OH250632 6.823 6.733 12.834 -0.5593 0.5983 -0.1561 31353TIP3 H150633 6.880 6.657 12.841 -0.9480 0.0995 -1.8562 31353TIP3 H250634 6.881 6.804 12.806 0.4675 1.9085 4.4523 31354TIP3 OH250635 5.077 8.554 4.950 -0.7422 0.3194 -0.1074 31354TIP3 H150636 5.025 8.631 4.974 0.0316 0.5701 0.8184 31354TIP3 H250637 5.162 8.590 4.924 -0.2904 -0.2345 0.5852 31355TIP3 OH250638 0.194 7.763 0.325 -0.0985 -0.1791 0.0595 31355TIP3 H150639 0.207 7.679 0.370 -0.1297 -0.8185 -1.1013 31355TIP3 H250640 0.272 7.814 0.346 -0.7412 0.0975 2.0087 31356TIP3 OH250641 0.983 0.402 9.811 -0.1642 0.3464 0.1464 31356TIP3 H150642 1.047 0.333 9.824 -0.0346 0.6997 1.5648 31356TIP3 H250643 0.916 0.386 9.878 -0.6051 1.0441 -0.1120 31357TIP3 OH250644 6.923 0.992 12.674 0.3295 0.0084 -0.0750 31357TIP3 H150645 6.892 0.956 12.757 1.3150 0.6398 0.5950 31357TIP3 H250646 6.854 0.970 12.611 -0.5495 -0.2797 0.9493 31358TIP3 OH250647 5.693 6.813 3.158 -0.0502 0.0067 0.4545 31358TIP3 H150648 5.683 6.724 3.124 1.9004 0.3414 -1.1858 31358TIP3 H250649 5.702 6.802 3.253 0.7734 -1.6120 0.2280 31359TIP3 OH250650 4.215 7.326 3.024 -0.1548 -0.0961 0.3906 31359TIP3 H150651 4.293 7.311 2.971 -0.5826 -0.2262 -0.2053 31359TIP3 H250652 4.249 7.341 3.112 0.4912 -0.9881 0.3009 31360TIP3 OH250653 7.795 2.424 3.012 -0.3247 -0.0529 0.1090 31360TIP3 H150654 7.884 2.390 3.013 -0.9087 -1.6577 0.3172 31360TIP3 H250655 7.803 2.513 3.047 1.6168 1.1112 -2.9210 31361TIP3 OH250656 11.198 0.790 12.837 -0.1802 -0.7477 -0.0097 31361TIP3 H150657 11.170 0.724 12.901 1.9727 -1.8560 -0.1118 31361TIP3 H250658 11.132 0.859 12.843 -0.6547 -1.3072 2.6154 31362TIP3 OH250659 2.792 10.369 2.885 0.5645 0.0005 0.5387 31362TIP3 H150660 2.842 10.450 2.877 2.5357 -1.3004 -2.0113 31362TIP3 H250661 2.829 10.312 2.818 -1.7881 -2.4928 1.1875 31363TIP3 OH250662 5.754 10.668 11.791 0.2949 0.0612 -0.4053 31363TIP3 H150663 5.693 10.684 11.863 0.6419 2.0473 -0.5114 31363TIP3 H250664 5.706 10.692 11.712 0.4640 -0.5695 -0.7129 31364TIP3 OH250665 8.613 7.190 0.798 0.3193 0.3958 -0.2419 31364TIP3 H150666 8.544 7.247 0.832 1.2926 2.1062 -0.9939 31364TIP3 H250667 8.691 7.245 0.796 1.1417 -0.7426 -1.7457 31365TIP3 OH250668 1.561 9.333 9.812 -0.0751 -0.4127 -0.2264 31365TIP3 H150669 1.537 9.281 9.736 -0.5125 -2.0721 0.9992 31365TIP3 H250670 1.498 9.406 9.812 -1.2305 -1.3831 -0.4529 31366TIP3 OH250671 1.604 7.158 2.953 0.1844 -0.0244 -0.5694 31366TIP3 H150672 1.560 7.108 2.884 0.9935 0.2689 -1.3141 31366TIP3 H250673 1.627 7.093 3.019 -1.7679 -0.1287 0.0937 31367TIP3 OH250674 1.545 6.449 0.834 0.6451 0.1715 -0.1377 31367TIP3 H150675 1.528 6.543 0.840 0.0480 0.2139 -1.9742 31367TIP3 H250676 1.621 6.435 0.891 -0.3932 1.4107 1.6712 31368TIP3 OH250677 2.419 0.781 1.915 0.7854 -0.3197 -0.3600 31368TIP3 H150678 2.471 0.859 1.899 0.0112 0.1876 -0.4347 31368TIP3 H250679 2.381 0.794 2.001 1.6941 -1.2196 0.2084 31369TIP3 OH250680 7.066 9.238 0.789 0.1035 0.5286 -0.6601 31369TIP3 H150681 7.075 9.151 0.750 -1.5190 0.3741 -0.7417 31369TIP3 H250682 7.065 9.297 0.714 -0.2631 0.4794 -0.6958 31370TIP3 OH250683 0.647 2.786 4.280 -0.3813 0.1026 0.1407 31370TIP3 H150684 0.628 2.700 4.242 2.8437 0.0431 -1.7200 31370TIP3 H250685 0.702 2.767 4.357 0.7648 0.4393 -0.5647 31371TIP3 OH250686 0.196 7.363 1.326 0.2333 0.4417 0.7103 31371TIP3 H150687 0.290 7.373 1.311 0.0923 0.6914 -0.0414 31371TIP3 H250688 0.156 7.435 1.276 -0.4281 -0.3043 0.1384 31372TIP3 OH250689 2.641 7.008 12.421 0.0443 0.1920 -0.2119 31372TIP3 H150690 2.614 7.025 12.511 -2.7818 1.8965 -1.2545 31372TIP3 H250691 2.649 6.913 12.416 0.2171 0.0549 1.7923 31373TIP3 OH250692 10.963 8.531 0.537 0.6535 -0.0641 0.0611 31373TIP3 H150693 10.915 8.448 0.542 0.0134 0.3193 0.4304 31373TIP3 H250694 10.928 8.583 0.609 2.4721 -0.1942 1.0994 31374TIP3 OH250695 9.768 11.082 12.589 -0.3982 0.4537 0.4796 31374TIP3 H150696 9.856 11.076 12.552 -0.4201 -1.8012 0.6454 31374TIP3 H250697 9.722 11.142 12.531 0.9353 0.8031 -0.2584 31375TIP3 OH250698 3.622 6.917 2.461 0.3855 -0.7799 0.1222 31375TIP3 H150699 3.682 6.987 2.438 -1.1100 0.8509 0.8815 31375TIP3 H250700 3.630 6.909 2.556 1.7304 -2.8447 -0.1061 31376TIP3 OH250701 5.276 8.197 13.261 0.4594 0.5179 0.1271 31376TIP3 H150702 5.359 8.220 13.303 -0.2418 -0.2280 2.0120 31376TIP3 H250703 5.268 8.260 13.189 0.5714 3.5690 2.5602 31377TIP3 OH250704 3.005 11.565 12.752 0.1063 -0.2301 -0.3796 31377TIP3 H150705 2.922 11.541 12.711 0.1214 -0.5275 -0.2370 31377TIP3 H250706 2.986 11.568 12.846 0.0624 0.4885 -0.4027 31378TIP3 OH250707 9.970 4.339 9.534 0.1924 -0.2467 -0.2351 31378TIP3 H150708 9.897 4.341 9.596 2.1725 -2.0071 2.4216 31378TIP3 H250709 9.943 4.396 9.462 -2.9676 0.6445 1.4698 31379TIP3 OH250710 2.414 6.131 12.834 -0.0272 0.2061 0.0913 31379TIP3 H150711 2.409 6.052 12.781 -0.2955 1.7879 -2.3812 31379TIP3 H250712 2.326 6.167 12.832 -0.1324 0.1489 1.9726 31380TIP3 OH250713 1.735 7.844 9.783 0.6707 -0.2904 0.6348 31380TIP3 H150714 1.829 7.826 9.783 1.1629 1.8698 -0.6633 31380TIP3 H250715 1.724 7.905 9.856 0.3650 -0.1839 0.4986 31381TIP3 OH250716 8.218 6.144 0.382 -0.6238 0.2166 -0.2923 31381TIP3 H150717 8.287 6.192 0.428 0.8130 -1.3105 -0.7253 31381TIP3 H250718 8.190 6.203 0.312 -0.1652 1.0909 0.2481 31382TIP3 OH250719 6.728 4.775 2.339 0.2236 0.2758 0.3106 31382TIP3 H150720 6.781 4.697 2.358 1.9278 1.3987 0.3964 31382TIP3 H250721 6.693 4.801 2.424 -0.7257 -0.6405 0.2097 31383TIP3 OH250722 3.837 5.277 2.647 0.3300 0.7762 -0.4925 31383TIP3 H150723 3.748 5.276 2.684 0.8190 -1.9026 0.8467 31383TIP3 H250724 3.824 5.296 2.554 -1.7458 -0.4257 -0.5084 31384TIP3 OH250725 2.856 5.852 1.009 -0.2277 -1.2169 0.1909 31384TIP3 H150726 2.932 5.905 0.984 -0.2939 -1.3865 -0.3817 31384TIP3 H250727 2.794 5.914 1.046 -0.4437 -0.8434 -0.7870 31385TIP3 OH250728 6.400 8.764 2.481 -0.3968 -0.0106 -0.1476 31385TIP3 H150729 6.355 8.810 2.552 -1.2478 1.4727 -1.5606 31385TIP3 H250730 6.487 8.744 2.516 -0.6221 1.1098 1.1458 31386TIP3 OH250731 1.569 1.470 1.618 -0.0836 -0.5811 -0.1879 31386TIP3 H150732 1.564 1.473 1.522 -2.1177 1.8357 -0.1346 31386TIP3 H250733 1.612 1.552 1.642 2.1756 -2.0311 0.9841 31387TIP3 OH250734 9.947 8.031 12.404 -0.2416 -0.1374 0.5814 31387TIP3 H150735 10.000 8.083 12.343 -1.1862 1.8765 1.4072 31387TIP3 H250736 9.950 7.942 12.368 0.9549 0.5797 -1.2193 31388TIP3 OH250737 3.254 9.545 1.442 0.3181 0.4047 -0.2360 31388TIP3 H150738 3.260 9.636 1.471 0.5809 0.9650 -1.9390 31388TIP3 H250739 3.254 9.550 1.346 -1.5309 -1.2768 -0.3907 31389TIP3 OH250740 4.020 7.209 10.143 0.0755 -0.0436 0.3351 31389TIP3 H150741 4.059 7.188 10.058 0.2763 1.2366 0.0878 31389TIP3 H250742 4.084 7.269 10.183 -1.2160 1.4326 0.2741 31390TIP3 OH250743 7.398 0.438 2.962 -0.3907 -0.0082 0.2483 31390TIP3 H150744 7.353 0.375 3.018 0.2477 -3.2130 -2.5195 31390TIP3 H250745 7.328 0.489 2.922 -0.9707 0.6566 2.0214 31391TIP3 OH250746 6.816 3.774 1.803 0.2682 0.1797 0.1535 31391TIP3 H150747 6.748 3.824 1.758 0.0692 1.3996 1.7331 31391TIP3 H250748 6.771 3.699 1.841 -0.0977 0.6866 0.7271 31392TIP3 OH250749 1.333 4.529 13.191 0.3398 -0.0150 -0.5888 31392TIP3 H150750 1.259 4.542 13.251 1.1662 1.0098 0.2398 31392TIP3 H250751 1.374 4.615 13.185 1.0151 -0.3940 -1.6651 31393TIP3 OH250752 11.184 9.243 9.755 0.1917 0.3797 0.2281 31393TIP3 H150753 11.143 9.203 9.832 -0.5868 0.4504 -0.1377 31393TIP3 H250754 11.275 9.257 9.781 0.3032 -0.9345 0.6180 31394TIP3 OH250755 2.552 6.173 0.261 0.0797 0.2022 0.2211 31394TIP3 H150756 2.620 6.226 0.301 0.9063 -0.7066 0.0510 31394TIP3 H250757 2.509 6.130 0.335 0.0677 0.3337 0.2904 31395TIP3 OH250758 5.638 4.812 0.230 -0.1631 0.9256 0.0789 31395TIP3 H150759 5.667 4.902 0.215 -0.9287 1.6446 2.4574 31395TIP3 H250760 5.700 4.777 0.294 0.6192 -0.5948 -1.4084 31396TIP3 OH250761 3.209 10.949 1.763 -0.1672 0.2458 0.1602 31396TIP3 H150762 3.175 10.946 1.852 0.6264 0.9148 0.4982 31396TIP3 H250763 3.302 10.927 1.772 -0.0694 0.3750 -0.4927 31397TIP3 OH250764 5.234 5.967 2.743 0.4835 -0.1868 0.2085 31397TIP3 H150765 5.330 5.967 2.741 0.4784 -1.2148 -1.6659 31397TIP3 H250766 5.210 5.878 2.767 0.0533 -0.9290 -2.5767 31398TIP3 OH250767 2.516 4.608 9.967 -0.0257 0.6671 -0.4685 31398TIP3 H150768 2.535 4.521 9.932 -0.4539 -0.1973 1.3284 31398TIP3 H250769 2.473 4.654 9.895 1.7397 0.0176 -2.0232 31399TIP3 OH250770 3.573 7.144 2.802 -0.1597 1.0172 -0.0606 31399TIP3 H150771 3.583 7.216 2.739 1.3244 0.6237 -0.3204 31399TIP3 H250772 3.519 7.181 2.872 0.0287 2.1809 -0.5081 31400TIP3 OH250773 1.545 7.906 4.705 -0.0740 -0.2555 -0.2612 31400TIP3 H150774 1.574 7.819 4.677 0.3556 0.0441 -0.7439 31400TIP3 H250775 1.449 7.901 4.702 -0.0997 -1.2170 1.2548 31401TIP3 OH250776 10.253 8.533 9.421 0.3979 0.3194 -0.2197 31401TIP3 H150777 10.329 8.476 9.406 0.3047 0.4276 -1.1423 31401TIP3 H250778 10.232 8.568 9.334 -0.4895 0.5677 0.0900 31402TIP3 OH250779 3.526 11.107 2.060 0.3960 -0.5022 0.2990 31402TIP3 H150780 3.500 11.131 2.149 -0.8785 -1.3791 0.1736 31402TIP3 H250781 3.512 11.186 2.009 -0.9481 -0.6254 0.4622 31403TIP3 OH250782 4.730 0.532 4.404 0.3346 -0.2837 -0.4831 31403TIP3 H150783 4.683 0.465 4.355 2.8325 -1.9910 -0.6888 31403TIP3 H250784 4.765 0.486 4.480 -0.3215 1.4894 0.9681 31404TIP3 OH250785 2.768 4.187 3.041 0.0010 0.3243 0.0853 31404TIP3 H150786 2.711 4.234 3.102 -0.2376 -1.9610 1.7682 31404TIP3 H250787 2.856 4.198 3.078 -0.0074 -0.1715 0.2653 31405TIP3 OH250788 4.124 0.184 11.288 -0.1554 0.0729 0.8840 31405TIP3 H150789 4.090 0.271 11.272 0.2256 0.5507 2.4770 31405TIP3 H250790 4.053 0.125 11.263 -0.0497 0.7434 -1.1864 31406TIP3 OH250791 4.945 10.660 12.659 -0.1249 0.1617 0.9609 31406TIP3 H150792 4.958 10.636 12.567 -0.9802 0.8182 0.6580 31406TIP3 H250793 4.875 10.725 12.657 -1.9772 -1.6419 2.2699 31407TIP3 OH250794 3.311 2.906 0.769 0.0563 0.4789 0.3063 31407TIP3 H150795 3.344 2.872 0.852 0.8321 -0.2205 -0.2605 31407TIP3 H250796 3.347 2.994 0.763 0.4340 0.3402 0.4835 31408TIP3 OH250797 6.304 3.936 0.430 0.1521 0.3031 0.4510 31408TIP3 H150798 6.371 3.874 0.399 0.0836 0.3396 0.2263 31408TIP3 H250799 6.240 3.881 0.475 -1.0599 -0.1207 -1.6381 31409TIP3 OH250800 10.542 8.144 0.753 -0.0822 -0.2812 -0.0223 31409TIP3 H150801 10.602 8.204 0.799 0.4285 -0.8246 0.0256 31409TIP3 H250802 10.540 8.177 0.663 -0.1626 0.0810 0.1099 31410TIP3 OH250803 0.927 5.406 1.874 -0.6177 -0.1543 0.0239 31410TIP3 H150804 0.978 5.487 1.876 -0.0152 -0.5315 0.9053 31410TIP3 H250805 0.838 5.434 1.894 -0.9213 0.5898 -2.1154 31411TIP3 OH250806 6.233 1.492 0.829 0.3429 0.1732 0.1910 31411TIP3 H150807 6.252 1.485 0.736 1.1147 0.5679 0.3159 31411TIP3 H250808 6.219 1.401 0.857 3.6033 -0.4030 0.3972 31412TIP3 OH250809 3.268 8.912 4.781 -0.2237 -0.2795 -0.1901 31412TIP3 H150810 3.254 8.828 4.824 2.5055 -0.1577 1.1218 31412TIP3 H250811 3.354 8.904 4.739 -0.7012 1.2697 -1.5734 31413TIP3 OH250812 9.978 7.737 11.326 -0.2869 -0.3027 -0.3735 31413TIP3 H150813 9.970 7.651 11.366 -0.2628 -0.0386 0.2074 31413TIP3 H250814 9.920 7.793 11.377 -0.4963 -0.0259 -0.9049 31414TIP3 OH250815 7.542 4.539 3.897 -0.3134 -0.1460 0.1342 31414TIP3 H150816 7.594 4.501 3.827 -0.1782 0.5444 -0.1522 31414TIP3 H250817 7.452 4.535 3.866 -0.4461 -1.3482 0.6327 31415TIP3 OH250818 0.149 7.465 11.675 -0.3431 -0.0031 0.1458 31415TIP3 H150819 0.225 7.446 11.621 1.1130 1.4390 1.5775 31415TIP3 H250820 0.140 7.388 11.731 0.9309 0.3419 0.8684 31416TIP3 OH250821 2.318 0.944 3.668 -0.1531 0.1328 -0.7279 31416TIP3 H150822 2.225 0.962 3.682 -0.0580 0.2628 -0.2408 31416TIP3 H250823 2.339 0.987 3.585 -0.3371 0.7986 -0.4364 31417TIP3 OH250824 6.876 7.814 12.574 -0.7884 -0.0370 0.4329 31417TIP3 H150825 6.790 7.787 12.544 -0.5512 -0.1229 -0.1840 31417TIP3 H250826 6.916 7.734 12.609 -0.4570 -0.2917 -0.5030 31418TIP3 OH250827 2.295 5.142 12.765 0.1949 -0.0731 0.0977 31418TIP3 H150828 2.306 5.228 12.806 3.1564 0.2471 -1.1021 31418TIP3 H250829 2.282 5.161 12.672 -2.6433 -0.8947 0.2563 31419TIP3 OH250830 0.171 3.808 0.157 0.1717 0.1675 -0.0112 31419TIP3 H150831 0.180 3.725 0.111 -2.1512 0.1356 -0.5411 31419TIP3 H250832 0.159 3.873 0.088 -2.0714 0.3001 0.4200 31420TIP3 OH250833 4.125 1.963 4.587 0.1300 0.0271 0.9378 31420TIP3 H150834 4.042 1.925 4.616 -0.0770 0.1470 0.5031 31420TIP3 H250835 4.100 2.039 4.535 0.4065 -1.3154 -1.2899 31421TIP3 OH250836 7.497 10.400 1.925 -0.3094 -0.2758 -0.1644 31421TIP3 H150837 7.406 10.415 1.948 -0.2140 -0.2412 0.1998 31421TIP3 H250838 7.516 10.311 1.956 -0.0684 -0.0828 0.2448 31422TIP3 OH250839 1.647 0.501 1.441 -0.6284 -0.6339 0.6387 31422TIP3 H150840 1.694 0.545 1.511 -2.2385 0.8087 0.8659 31422TIP3 H250841 1.559 0.487 1.476 -0.6948 -2.3926 -0.1182 31423TIP3 OH250842 6.655 10.789 1.435 0.7105 0.3889 -0.0290 31423TIP3 H150843 6.737 10.740 1.449 -1.0983 -3.3484 -1.0402 31423TIP3 H250844 6.667 10.832 1.351 0.9867 -1.9896 -1.3128 31424TIP3 OH250845 0.228 7.800 5.390 -0.4441 0.3599 -0.1924 31424TIP3 H150846 0.259 7.765 5.306 0.8744 1.1032 -0.0582 31424TIP3 H250847 0.134 7.809 5.379 -0.4156 -0.4269 -1.2641 31425TIP3 OH250848 1.771 7.521 1.679 0.1348 -0.2122 -0.0238 31425TIP3 H150849 1.789 7.605 1.637 0.5088 -0.3738 -0.1974 31425TIP3 H250850 1.852 7.500 1.726 -0.3150 0.0234 0.8870 31426TIP3 OH250851 4.216 9.078 1.664 -0.0132 -0.1865 -0.7483 31426TIP3 H150852 4.303 9.083 1.704 0.7443 -1.3035 -2.1343 31426TIP3 H250853 4.233 9.078 1.569 -1.4773 -0.8595 -1.0473 31427TIP3 OH250854 10.439 6.786 11.477 0.2566 0.3010 0.0353 31427TIP3 H150855 10.503 6.848 11.512 -0.3849 1.9026 -1.4676 31427TIP3 H250856 10.485 6.702 11.476 1.6754 1.0258 0.7433 31428TIP3 OH250857 7.794 10.703 12.893 -0.2415 -0.0105 -0.9481 31428TIP3 H150858 7.764 10.624 12.938 -0.8778 1.3366 1.1503 31428TIP3 H250859 7.888 10.690 12.880 -0.0527 -0.4973 0.7419 31429TIP3 OH250860 1.700 0.829 3.017 0.3781 -0.3647 -0.3677 31429TIP3 H150861 1.698 0.912 2.969 0.1195 -0.4204 -0.4532 31429TIP3 H250862 1.653 0.768 2.961 1.1098 -0.7270 -0.5984 31430TIP3 OH250863 5.870 8.788 13.017 -0.4156 0.7746 0.3143 31430TIP3 H150864 5.904 8.822 12.934 -0.4881 0.9575 0.3587 31430TIP3 H250865 5.867 8.864 13.075 -0.7523 0.7308 0.3580 31431TIP3 OH250866 8.529 6.392 3.310 0.4752 -0.7029 0.5054 31431TIP3 H150867 8.581 6.455 3.361 0.0453 0.4535 -0.4353 31431TIP3 H250868 8.593 6.346 3.256 0.5970 0.4279 -0.3465 31432TIP3 OH250869 0.129 5.202 3.355 0.1691 0.1617 0.2392 31432TIP3 H150870 0.168 5.204 3.442 1.6347 -1.7808 -0.3077 31432TIP3 H250871 0.203 5.189 3.295 -0.9018 0.5226 -1.2311 31433TIP3 OH250872 11.111 11.306 1.561 0.1750 0.1694 -0.2802 31433TIP3 H150873 11.036 11.353 1.598 0.9869 0.5787 0.9085 31433TIP3 H250874 11.124 11.346 1.475 0.2111 1.4484 0.2913 31434TIP3 OH250875 10.682 5.591 1.837 0.7789 -0.0432 0.3221 31434TIP3 H150876 10.672 5.673 1.885 0.2150 -0.5410 1.0771 31434TIP3 H250877 10.610 5.591 1.774 1.4473 0.5551 -0.4496 31435TIP3 OH250878 9.156 7.680 1.412 0.4458 -0.6465 -0.3349 31435TIP3 H150879 9.232 7.689 1.470 -0.3614 0.5101 0.5854 31435TIP3 H250880 9.152 7.587 1.392 -0.1734 -1.3961 2.8032 31436TIP3 OH250881 2.533 3.806 2.260 0.3865 -0.2762 0.2708 31436TIP3 H150882 2.598 3.824 2.192 0.1391 -0.4759 -0.0195 31436TIP3 H250883 2.569 3.846 2.339 -0.2413 1.7214 -0.3920 31437TIP3 OH250884 2.249 6.732 12.812 -0.0398 -0.1697 0.2008 31437TIP3 H150885 2.165 6.705 12.776 -0.3111 0.0449 0.6734 31437TIP3 H250886 2.240 6.825 12.829 0.5825 0.0422 -0.5340 31438TIP3 OH250887 9.916 7.004 13.147 -0.2856 -0.0268 -0.6521 31438TIP3 H150888 9.976 6.956 13.204 -1.7717 -0.5310 0.5712 31438TIP3 H250889 9.956 7.090 13.137 -0.3229 0.3735 1.8660 31439TIP3 OH250890 10.474 6.222 1.999 0.1004 -0.4904 0.1337 31439TIP3 H150891 10.568 6.243 2.008 0.1044 -0.3867 -0.1404 31439TIP3 H250892 10.464 6.139 2.045 0.0200 0.2643 1.5662 31440TIP3 OH250893 11.115 0.897 11.404 0.9789 -0.7616 0.7262 31440TIP3 H150894 11.169 0.944 11.340 -0.2914 0.9136 0.8202 31440TIP3 H250895 11.026 0.900 11.368 0.8348 -3.1859 0.7384 31441TIP3 OH250896 1.678 2.784 1.903 -0.6428 0.0437 -0.3317 31441TIP3 H150897 1.738 2.843 1.948 -0.7997 1.0950 -1.4421 31441TIP3 H250898 1.630 2.740 1.973 -1.3391 2.0812 0.5430 31442TIP3 OH250899 11.457 2.663 1.855 -0.2144 0.1418 0.3225 31442TIP3 H150900 11.363 2.667 1.867 0.0046 -1.3895 3.3425 31442TIP3 H250901 11.475 2.723 1.783 -3.4949 0.1698 -0.6025 31443TIP3 OH250902 2.966 6.222 3.734 0.2692 -0.1385 0.3071 31443TIP3 H150903 2.873 6.223 3.754 0.4849 2.2979 1.6186 31443TIP3 H250904 3.001 6.150 3.787 -0.7968 -0.8535 0.0670 31444TIP3 OH250905 10.180 3.086 2.127 -0.2187 -0.6045 -0.6275 31444TIP3 H150906 10.114 3.023 2.155 0.7344 -2.0046 -1.4054 31444TIP3 H250907 10.234 3.100 2.205 -1.0507 0.0985 -0.1551 31445TIP3 OH250908 3.421 6.355 11.208 -0.5224 -0.2561 0.0243 31445TIP3 H150909 3.328 6.367 11.225 -0.5121 0.7901 -0.5719 31445TIP3 H250910 3.429 6.263 11.182 -1.2889 -0.5085 0.6494 31446TIP3 OH250911 10.857 9.188 0.868 0.1876 0.3815 0.1683 31446TIP3 H150912 10.888 9.236 0.946 0.8718 -2.1389 1.5455 31446TIP3 H250913 10.771 9.156 0.893 -0.3227 0.9621 -0.7988 31447TIP3 OH250914 5.145 9.720 1.610 0.0253 0.3766 0.2151 31447TIP3 H150915 5.095 9.802 1.604 0.5186 0.6461 -0.3932 31447TIP3 H250916 5.221 9.743 1.664 -0.2497 0.0989 0.7250 31448TIP3 OH250917 5.339 9.311 3.854 0.1507 0.4532 -0.4848 31448TIP3 H150918 5.402 9.246 3.824 -0.5398 0.2157 -1.4739 31448TIP3 H250919 5.254 9.268 3.845 -0.2082 1.0176 0.1413 31449TIP3 OH250920 0.628 2.078 0.751 -0.0680 -0.2123 -0.1640 31449TIP3 H150921 0.560 2.051 0.813 0.0808 -0.6541 -0.1861 31449TIP3 H250922 0.581 2.092 0.668 -0.1498 -0.4271 -0.1560 31450TIP3 OH250923 4.931 8.785 12.581 -0.2302 0.2083 0.1365 31450TIP3 H150924 4.958 8.715 12.521 0.4189 0.2242 0.4052 31450TIP3 H250925 4.948 8.866 12.534 -2.4774 0.2101 -0.8318 31451TIP3 OH250926 0.396 2.881 1.783 -0.4938 -0.3681 0.0484 31451TIP3 H150927 0.372 2.963 1.739 -0.0475 -0.1812 0.1576 31451TIP3 H250928 0.476 2.853 1.739 -0.2508 -0.3754 0.4925 31452TIP3 OH250929 7.391 8.638 0.875 -0.6630 -0.5138 0.0842 31452TIP3 H150930 7.417 8.551 0.845 -0.8886 -1.0882 1.4695 31452TIP3 H250931 7.301 8.627 0.906 0.1322 -0.4338 2.6510 31453TIP3 OH250932 1.051 0.299 3.621 -0.9153 -0.0374 0.0088 31453TIP3 H150933 1.101 0.257 3.552 -1.3315 0.3323 -0.5255 31453TIP3 H250934 1.047 0.392 3.596 0.6784 0.5097 1.5813 31454TIP3 OH250935 4.681 6.649 4.788 0.1999 0.1534 -0.0263 31454TIP3 H150936 4.732 6.572 4.763 0.4274 -0.2633 1.5952 31454TIP3 H250937 4.643 6.626 4.873 2.6826 2.8710 2.0084 31455TIP3 OH250938 10.552 7.697 13.566 -0.2393 0.9703 -0.6782 31455TIP3 H150939 10.545 7.786 13.601 0.2325 2.7682 -4.5977 31455TIP3 H250940 10.643 7.672 13.581 -0.4340 0.9851 0.6609 31456TIP3 OH250941 3.316 7.150 1.963 -0.5671 -0.2906 -0.5952 31456TIP3 H150942 3.275 7.234 1.941 -0.2134 0.0809 0.1301 31456TIP3 H250943 3.342 7.160 2.055 0.6812 -0.7133 -0.8902 31457TIP3 OH250944 9.131 7.709 0.638 0.3125 -0.4282 0.1119 31457TIP3 H150945 9.088 7.789 0.609 -1.1890 -1.4042 -0.4771 31457TIP3 H250946 9.079 7.679 0.713 -0.4514 -1.9412 -0.9740 31458TIP3 OH250947 1.220 0.438 9.207 0.2976 0.3009 -0.3863 31458TIP3 H150948 1.250 0.348 9.203 -0.2989 0.0531 0.5096 31458TIP3 H250949 1.142 0.436 9.262 -0.5920 1.1381 -1.5564 31459TIP3 OH250950 10.928 1.848 10.039 -0.2195 0.6114 0.2933 31459TIP3 H150951 10.952 1.773 9.985 -1.7460 0.5467 -0.3531 31459TIP3 H250952 10.918 1.812 10.127 0.1471 0.2872 0.2072 31460TIP3 OH250953 3.871 5.743 2.169 0.3810 -0.6668 -0.2024 31460TIP3 H150954 3.814 5.819 2.182 0.1472 -0.8827 0.0260 31460TIP3 H250955 3.958 5.775 2.196 -0.2366 -1.3980 3.1464 31461TIP3 OH250956 9.936 3.839 1.215 0.2109 0.5737 -0.1287 31461TIP3 H150957 9.937 3.747 1.189 -0.5718 0.6488 -0.4582 31461TIP3 H250958 10.028 3.861 1.228 0.3812 -0.4068 0.5194 31462TIP3 OH250959 7.937 5.681 2.935 -0.0532 0.6099 0.5808 31462TIP3 H150960 7.856 5.725 2.958 -0.0793 0.4005 0.8931 31462TIP3 H250961 7.965 5.723 2.854 -1.3353 -0.4281 -0.4432 31463TIP3 OH250962 10.497 8.479 2.971 0.9415 -0.0827 -0.7821 31463TIP3 H150963 10.585 8.513 2.985 0.3668 1.0597 0.1880 31463TIP3 H250964 10.470 8.516 2.887 1.2605 -0.2007 -0.9397 31464TIP3 OH250965 8.153 7.813 2.029 0.0155 0.1833 -0.0243 31464TIP3 H150966 8.186 7.789 2.116 -1.6665 1.6968 1.1296 31464TIP3 H250967 8.066 7.849 2.047 -0.2814 0.7489 -2.3393 31465TIP3 OH250968 1.630 3.618 0.032 0.0559 0.3868 -0.2574 31465TIP3 H150969 1.657 3.709 0.039 0.7670 0.1349 0.4554 31465TIP3 H250970 1.646 3.582 0.119 -0.5384 -0.3349 -0.4382 31466TIP3 OH250971 11.038 9.288 1.856 -0.0844 0.8797 -0.4820 31466TIP3 H150972 11.096 9.347 1.905 0.8653 -0.5502 0.1896 31466TIP3 H250973 11.097 9.224 1.816 -1.1288 -0.0253 -0.6211 31467TIP3 OH250974 3.202 7.072 11.305 0.1558 0.3030 -0.4974 31467TIP3 H150975 3.281 7.103 11.260 0.5465 -0.6187 -0.4643 31467TIP3 H250976 3.205 6.977 11.295 0.3074 0.0516 1.5579 31468TIP3 OH250977 9.767 2.216 13.598 -0.1896 0.5557 -0.0282 31468TIP3 H150978 9.825 2.141 13.584 0.2976 0.9079 0.0950 31468TIP3 H250979 9.798 2.283 13.537 -2.2890 -0.2350 -2.1258 31469TIP3 OH250980 6.950 8.781 12.417 0.5150 -0.3007 -0.4016 31469TIP3 H150981 6.869 8.735 12.441 -0.3846 1.0096 -0.8271 31469TIP3 H250982 7.018 8.714 12.425 -0.5320 -1.3163 0.4223 31470TIP3 OH250983 7.530 10.291 3.768 -0.1590 0.5386 0.3641 31470TIP3 H150984 7.543 10.354 3.697 1.6777 1.7480 1.6484 31470TIP3 H250985 7.548 10.342 3.848 -0.3532 -1.2016 1.5716 31471TIP3 OH250986 0.234 3.267 3.087 -0.0373 -0.3764 -0.0217 31471TIP3 H150987 0.250 3.172 3.081 -0.2301 -0.4109 0.0051 31471TIP3 H250988 0.283 3.294 3.165 0.7604 -0.2934 -0.5332 31472TIP3 OH250989 6.410 9.882 13.046 0.0846 -0.2664 0.1096 31472TIP3 H150990 6.377 9.900 12.958 -0.6371 -0.1947 0.3908 31472TIP3 H250991 6.336 9.842 13.092 0.3646 -0.0350 0.7752 31473TIP3 OH250992 6.373 8.086 11.757 0.2304 -0.2777 -0.2894 31473TIP3 H150993 6.368 8.001 11.714 0.7743 -0.2951 -0.3249 31473TIP3 H250994 6.465 8.111 11.749 -0.0778 0.6733 -0.9543 31474TIP3 OH250995 2.854 1.112 4.959 0.2993 0.2105 0.3124 31474TIP3 H150996 2.908 1.065 5.022 0.6809 -0.9741 -0.8541 31474TIP3 H250997 2.912 1.178 4.922 1.0189 -1.0462 -0.9242 31475TIP3 OH250998 9.286 11.511 10.672 -0.4667 -0.0203 0.6272 31475TIP3 H150999 9.352 11.528 10.605 -1.6810 -1.4173 -1.0188 31475TIP3 H251000 9.318 11.556 10.750 0.8669 1.9362 -0.9609 31476TIP3 OH251001 9.004 10.396 12.891 0.3382 1.3410 0.5542 31476TIP3 H151002 9.014 10.357 12.804 1.5449 -0.4220 1.4315 31476TIP3 H251003 8.989 10.322 12.949 -3.3800 2.6621 1.5603 31477TIP3 OH251004 1.302 6.847 0.245 0.3669 -0.5049 -0.1801 31477TIP3 H151005 1.376 6.787 0.241 0.2494 -0.6402 -0.3076 31477TIP3 H251006 1.244 6.820 0.174 -0.3583 -1.1318 0.6219 31478TIP3 OH251007 5.069 0.864 13.037 -0.0131 0.1235 -0.6609 31478TIP3 H151008 5.002 0.914 13.083 -1.5313 1.5597 -4.0478 31478TIP3 H251009 5.022 0.816 12.969 1.3739 -6.0145 2.0309 31479TIP3 OH251010 8.643 6.434 1.699 -0.0278 0.0427 -0.0077 31479TIP3 H151011 8.610 6.510 1.747 0.2877 -0.9708 1.9379 31479TIP3 H251012 8.646 6.364 1.765 -0.1290 -1.6135 -1.6845 31480TIP3 OH251013 8.752 4.138 1.031 0.2673 -0.7193 0.7077 31480TIP3 H151014 8.813 4.169 1.098 -0.4601 -0.7236 1.4033 31480TIP3 H251015 8.724 4.052 1.063 -1.0074 -0.2029 1.0453 31481TIP3 OH251016 1.806 1.762 8.548 0.1948 0.5724 0.4558 31481TIP3 H151017 1.748 1.792 8.618 2.2412 -0.7532 2.8644 31481TIP3 H251018 1.888 1.808 8.564 1.2765 -1.1435 0.1102 31482TIP3 OH251019 9.099 5.227 4.536 0.0324 0.0315 -0.2762 31482TIP3 H151020 9.177 5.182 4.503 -0.7497 -1.4934 -0.1319 31482TIP3 H251021 9.103 5.214 4.631 0.4822 1.4449 -0.0797 31483TIP3 OH251022 9.433 7.452 1.687 0.4905 -0.2094 -0.7558 31483TIP3 H151023 9.364 7.501 1.732 0.6760 -0.2171 -0.4589 31483TIP3 H251024 9.460 7.386 1.751 1.5114 0.4684 -0.4594 31484TIP3 OH251025 0.377 7.727 0.970 -0.5811 0.3321 -0.4390 31484TIP3 H151026 0.291 7.739 0.931 -1.5335 -0.3449 1.3539 31484TIP3 H251027 0.369 7.761 1.059 1.8893 3.0219 -1.0716 31485TIP3 OH251028 6.003 1.296 1.897 -0.2058 -0.2800 -0.4721 31485TIP3 H151029 5.925 1.344 1.867 0.7926 1.1910 -0.7939 31485TIP3 H251030 6.040 1.259 1.818 0.7167 1.0138 -0.6668 31486TIP3 OH251031 10.575 7.700 8.687 0.2681 0.2421 -1.1586 31486TIP3 H151032 10.553 7.663 8.601 0.4743 -0.7491 -0.8063 31486TIP3 H251033 10.490 7.712 8.730 0.1092 1.4949 -1.7793 31487TIP3 OH251034 0.247 8.773 10.315 0.1363 -0.5172 -0.6511 31487TIP3 H151035 0.268 8.855 10.360 1.0561 -0.1308 -1.7370 31487TIP3 H251036 0.203 8.720 10.381 0.6613 0.3633 0.4335 31488TIP3 OH251037 3.478 9.015 3.951 -0.0609 -0.1770 0.1344 31488TIP3 H151038 3.405 8.957 3.929 0.8823 -1.2992 -0.1262 31488TIP3 H251039 3.556 8.969 3.917 0.6721 1.4350 -0.4587 31489TIP3 OH251040 5.857 8.926 11.964 -0.6099 -0.6394 -0.2891 31489TIP3 H151041 5.835 9.008 11.920 0.4818 -0.3888 -0.4083 31489TIP3 H251042 5.883 8.867 11.893 -1.8530 -1.2628 -0.2496 31490TIP3 OH251043 6.865 9.137 13.339 -0.0091 0.5358 -0.1494 31490TIP3 H151044 6.824 9.223 13.349 0.2346 0.8612 -1.6927 31490TIP3 H251045 6.879 9.106 13.428 1.0346 2.6321 0.4660 31491TIP3 OH251046 7.010 0.209 12.677 0.2397 -0.4432 -0.3101 31491TIP3 H151047 7.029 0.118 12.703 0.9413 -0.5954 -1.3230 31491TIP3 H251048 6.944 0.200 12.608 2.2072 -0.3834 -2.3080 31492TIP3 OH251049 1.994 10.859 12.401 0.2166 -0.0161 -0.2622 31492TIP3 H151050 1.900 10.858 12.421 -0.0332 0.4767 -1.3638 31492TIP3 H251051 2.031 10.921 12.464 0.3528 -2.4834 2.2856 31493TIP3 OH251052 3.400 1.581 9.506 -0.2409 -0.9159 -0.3615 31493TIP3 H151053 3.390 1.628 9.423 0.8309 -0.6673 -0.3585 31493TIP3 H251054 3.382 1.489 9.484 0.0677 -0.8534 -0.8746 31494TIP3 OH251055 1.408 9.728 1.081 -0.2009 0.2788 -0.3604 31494TIP3 H151056 1.329 9.776 1.105 -0.7821 -0.8483 0.0930 31494TIP3 H251057 1.379 9.637 1.076 1.1781 -0.2208 0.3093 31495TIP3 OH251058 6.801 2.959 9.701 0.4608 -0.1300 0.3888 31495TIP3 H151059 6.714 2.919 9.707 -0.7291 2.3863 1.9834 31495TIP3 H251060 6.833 2.959 9.791 1.1771 0.8084 0.1561 31496TIP3 OH251061 3.775 11.212 1.747 -0.2901 -0.7166 0.4184 31496TIP3 H151062 3.793 11.207 1.841 -1.3455 0.2573 0.7024 31496TIP3 H251063 3.757 11.122 1.721 -0.7822 -0.8951 1.3263 31497TIP3 OH251064 6.089 3.287 12.807 0.1846 0.1069 -0.1420 31497TIP3 H151065 6.120 3.324 12.890 2.3933 1.1053 -1.3232 31497TIP3 H251066 6.019 3.347 12.779 -0.4722 -0.1493 0.8681 31498TIP3 OH251067 6.510 6.504 1.598 0.6151 0.1011 -0.4857 31498TIP3 H151068 6.485 6.592 1.570 -0.6956 0.5992 1.9736 31498TIP3 H251069 6.604 6.511 1.615 0.3210 1.4223 0.8235 31499TIP3 OH251070 6.760 3.796 12.229 0.0702 0.0506 -0.7281 31499TIP3 H151071 6.763 3.730 12.160 0.3833 -0.2203 -0.4608 31499TIP3 H251072 6.834 3.855 12.210 -0.2329 0.3515 -0.9893 31500TIP3 OH251073 2.063 3.937 4.160 0.8103 -0.3981 0.3080 31500TIP3 H151074 2.064 4.033 4.154 -0.7171 -0.3828 -0.0639 31500TIP3 H251075 2.068 3.919 4.254 2.3626 -0.0134 0.3294 31501TIP3 OH251076 9.124 2.469 12.391 -0.0568 -0.3323 0.4054 31501TIP3 H151077 9.198 2.435 12.441 0.9024 -1.4319 -1.6254 31501TIP3 H251078 9.096 2.396 12.336 -1.9972 0.3868 0.3531 31502TIP3 OH251079 2.289 3.584 0.811 0.5774 -0.2116 -0.2976 31502TIP3 H151080 2.203 3.566 0.775 1.2028 0.7278 -2.4717 31502TIP3 H251081 2.274 3.651 0.877 -0.4554 -0.7361 0.0063 31503TIP3 OH251082 7.840 11.362 9.679 0.0975 0.5131 -0.8890 31503TIP3 H151083 7.854 11.333 9.589 -0.5293 -0.7242 -0.6071 31503TIP3 H251084 7.835 11.457 9.673 -2.0705 0.3852 -2.5109 31504TIP3 OH251085 4.065 7.519 10.585 0.3226 -0.1516 0.2299 31504TIP3 H151086 4.031 7.525 10.496 -0.3610 0.7589 0.5376 31504TIP3 H251087 4.010 7.455 10.628 0.3383 -0.2255 0.1410 31505TIP3 OH251088 7.479 0.161 1.803 0.0529 -0.5480 0.3105 31505TIP3 H151089 7.571 0.155 1.829 -0.3464 -2.5558 1.5242 31505TIP3 H251090 7.448 0.243 1.841 1.2051 -0.0883 0.3015 31506TIP3 OH251091 10.506 0.363 1.112 0.1893 0.0284 -0.0401 31506TIP3 H151092 10.562 0.440 1.120 -0.1331 0.3068 -0.4719 31506TIP3 H251093 10.418 0.395 1.129 -0.0638 -0.0585 -1.1416 31507TIP3 OH251094 10.989 1.654 0.667 -0.1335 0.6482 -0.8164 31507TIP3 H151095 10.951 1.721 0.611 0.0578 1.7909 0.3499 31507TIP3 H251096 10.942 1.663 0.750 1.0972 0.5572 -0.0811 31508TIP3 OH251097 0.241 2.035 9.197 -0.3210 -0.8379 0.1322 31508TIP3 H151098 0.163 2.048 9.142 -1.6623 -0.2878 2.0810 31508TIP3 H251099 0.221 1.959 9.251 0.0716 -0.0957 1.3570 31509TIP3 OH251100 7.640 0.277 11.694 -0.1082 -0.1859 0.3590 31509TIP3 H151101 7.664 0.268 11.786 2.7482 -0.8351 -0.3560 31509TIP3 H251102 7.574 0.346 11.693 -0.3083 -0.2620 2.8918 31510TIP3 OH251103 8.350 0.833 0.167 0.1838 -0.1777 0.5426 31510TIP3 H151104 8.349 0.876 0.082 0.7612 0.7153 0.9699 31510TIP3 H251105 8.258 0.828 0.193 0.0106 -0.4070 -0.1057 31511TIP3 OH251106 3.084 10.298 12.853 0.1203 0.0447 0.3939 31511TIP3 H151107 3.165 10.251 12.836 1.2101 1.8074 0.4595 31511TIP3 H251108 3.112 10.384 12.886 -1.7738 0.5069 0.9611 31512TIP3 OH251109 8.554 8.965 1.739 0.1529 0.0300 0.0112 31512TIP3 H151110 8.486 9.025 1.769 -0.1484 -0.5144 0.4480 31512TIP3 H251111 8.572 8.909 1.815 1.7948 0.7754 0.2216 31513TIP3 OH251112 4.002 7.374 12.372 0.0610 0.0721 0.2245 31513TIP3 H151113 4.042 7.432 12.438 0.4076 -0.1932 0.2530 31513TIP3 H251114 3.923 7.340 12.414 0.1479 0.0999 0.4117 31514TIP3 OH251115 9.440 7.028 3.569 0.1732 -0.4677 -0.0541 31514TIP3 H151116 9.483 7.106 3.605 1.1972 -0.9028 -0.2808 31514TIP3 H251117 9.349 7.036 3.595 -0.0281 1.4811 -1.1753 31515TIP3 OH251118 7.000 2.157 11.098 0.1245 0.0086 -0.2333 31515TIP3 H151119 7.069 2.206 11.142 0.5122 -1.0947 0.4494 31515TIP3 H251120 6.954 2.112 11.169 0.1584 -1.0598 -0.8622 31516TIP3 OH251121 6.314 9.477 9.164 0.0175 0.2051 -0.1984 31516TIP3 H151122 6.266 9.488 9.083 -2.9148 1.2678 1.5356 31516TIP3 H251123 6.394 9.528 9.152 0.0051 -0.2538 -2.6111 31517TIP3 OH251124 2.848 8.881 4.988 0.2035 -0.3740 -0.0989 31517TIP3 H151125 2.894 8.916 5.065 -0.3453 -0.4100 0.2540 31517TIP3 H251126 2.878 8.936 4.915 1.4489 -0.9384 -0.0320 31518TIP3 OH251127 11.439 7.437 9.617 0.2536 -0.4477 0.2838 31518TIP3 H151128 11.500 7.370 9.648 -0.6877 -0.4522 2.2345 31518TIP3 H251129 11.496 7.510 9.590 1.1864 -1.1211 0.3837 31519TIP3 OH251130 1.499 3.990 11.225 0.2397 -0.1052 1.1069 31519TIP3 H151131 1.487 3.910 11.175 -2.7510 2.0839 -2.1742 31519TIP3 H251132 1.594 3.997 11.237 0.7582 -2.9192 -0.5472 31520TIP3 OH251133 7.554 10.221 9.297 -0.3235 -0.1886 0.4601 31520TIP3 H151134 7.546 10.228 9.392 -0.6244 1.0920 0.3609 31520TIP3 H251135 7.597 10.137 9.283 1.8183 0.5769 1.8406 31521TIP3 OH251136 8.557 6.325 2.819 -0.5243 0.5329 -0.1551 31521TIP3 H151137 8.586 6.414 2.797 -1.6474 0.9818 0.0803 31521TIP3 H251138 8.533 6.286 2.736 -0.1809 0.5104 -0.2434 31522TIP3 OH251139 4.194 9.832 0.304 0.3190 0.3107 -0.1634 31522TIP3 H151140 4.283 9.799 0.313 -0.3859 -1.8614 -0.7225 31522TIP3 H251141 4.175 9.875 0.387 1.0547 -1.3377 0.8980 31523TIP3 OH251142 2.547 4.843 0.289 0.1620 -0.4175 0.2612 31523TIP3 H151143 2.562 4.823 0.382 1.5579 -0.3382 0.0754 31523TIP3 H251144 2.616 4.906 0.266 -1.4924 1.2853 -0.2964 31524TIP3 OH251145 5.434 0.321 2.525 0.4867 -0.3974 -0.2641 31524TIP3 H151146 5.345 0.356 2.524 1.0126 1.2794 2.0116 31524TIP3 H251147 5.432 0.248 2.463 -1.9175 0.8162 -1.7748 31525TIP3 OH251148 1.758 8.351 2.465 -0.2554 -0.0189 -0.3881 31525TIP3 H151149 1.778 8.265 2.502 -1.2460 -0.2962 -0.4757 31525TIP3 H251150 1.716 8.332 2.381 0.0922 0.5648 -0.6997 31526TIP3 OH251151 1.950 7.701 2.168 0.5669 0.5931 0.1249 31526TIP3 H151152 2.005 7.726 2.093 -0.0646 -0.0871 -0.5940 31526TIP3 H251153 1.969 7.608 2.181 -1.4119 -0.0465 -1.0738 31527TIP3 OH251154 3.336 5.030 1.502 0.2298 0.3220 0.4585 31527TIP3 H151155 3.271 4.975 1.459 0.1827 -0.4957 1.5310 31527TIP3 H251156 3.327 5.115 1.460 0.2230 -0.4350 -1.1655 31528TIP3 OH251157 0.615 5.768 4.568 0.0599 0.0912 -0.1231 31528TIP3 H151158 0.550 5.829 4.601 2.1241 1.2519 2.1414 31528TIP3 H251159 0.634 5.711 4.642 0.4115 -1.3462 -1.2656 31529TIP3 OH251160 1.490 3.418 3.131 -0.0785 0.1483 -0.0890 31529TIP3 H151161 1.563 3.475 3.109 0.4416 -0.0868 0.9592 31529TIP3 H251162 1.496 3.407 3.226 1.4676 -3.8017 -0.4515 31530TIP3 OH251163 3.639 11.267 12.603 -0.3248 -0.1742 -0.7059 31530TIP3 H151164 3.653 11.341 12.544 0.1035 -0.7878 -1.3786 31530TIP3 H251165 3.559 11.289 12.650 -0.3274 0.6092 -1.0593 31531TIP3 OH251166 10.492 9.974 13.065 0.7105 -0.4384 0.0141 31531TIP3 H151167 10.407 9.990 13.105 0.9504 0.4060 0.2079 31531TIP3 H251168 10.549 10.044 13.099 1.8847 -1.8407 1.0620 31532TIP3 OH251169 4.840 9.192 2.872 0.4575 -0.9125 0.0931 31532TIP3 H151170 4.859 9.149 2.955 0.0823 1.3445 1.3971 31532TIP3 H251171 4.926 9.204 2.831 0.8384 -0.2140 1.0897 31533TIP3 OH251172 7.687 4.351 1.589 0.4035 -0.2822 -0.2569 31533TIP3 H151173 7.773 4.310 1.598 1.4918 2.0687 0.9640 31533TIP3 H251174 7.626 4.289 1.630 1.7832 -1.1142 0.6023 31534TIP3 OH251175 3.792 2.120 10.759 0.3214 -0.7856 0.1958 31534TIP3 H151176 3.865 2.059 10.746 0.7841 -0.4568 1.1118 31534TIP3 H251177 3.834 2.203 10.784 -0.2681 0.0748 -1.5090 31535TIP3 OH251178 1.604 5.005 0.276 -0.0128 -0.6711 0.4953 31535TIP3 H151179 1.530 5.047 0.233 -0.8054 -1.2463 1.2710 31535TIP3 H251180 1.608 5.047 0.363 2.0358 1.0247 -0.3252 31536TIP3 OH251181 8.704 3.870 4.450 -0.1924 -0.5430 -0.5831 31536TIP3 H151182 8.752 3.805 4.398 0.9566 0.7535 -1.2200 31536TIP3 H251183 8.751 3.874 4.533 -2.1185 -2.7240 0.7023 31537TIP3 OH251184 7.382 0.649 11.891 -0.1405 -0.2194 0.0965 31537TIP3 H151185 7.339 0.729 11.862 -0.5655 -0.6369 -0.4452 31537TIP3 H251186 7.401 0.664 11.984 -0.5731 0.3551 0.0961 31538TIP3 OH251187 7.390 10.720 13.074 -0.0887 0.1250 0.1978 31538TIP3 H151188 7.318 10.659 13.060 -0.4076 0.0492 1.9354 31538TIP3 H251189 7.353 10.806 13.055 -0.8760 0.1551 1.7248 31539TIP3 OH251190 2.415 7.681 12.252 0.3253 -0.0380 -0.2117 31539TIP3 H151191 2.375 7.751 12.199 -1.0117 1.4631 2.5496 31539TIP3 H251192 2.438 7.614 12.189 -0.6638 1.8263 -2.7450 31540TIP3 OH251193 6.059 7.380 10.405 0.0430 0.5745 0.0251 31540TIP3 H151194 5.965 7.396 10.397 0.0671 0.2338 -1.0909 31540TIP3 H251195 6.066 7.300 10.455 -0.1990 1.5402 1.6733 31541TIP3 OH251196 3.911 5.879 4.655 0.1898 0.2280 0.1825 31541TIP3 H151197 3.894 5.931 4.733 -0.6639 -2.2756 1.7918 31541TIP3 H251198 3.832 5.889 4.601 -1.0595 -1.2043 1.6267 31542TIP3 OH251199 6.276 8.449 1.823 0.4427 -0.2664 -0.2591 31542TIP3 H151200 6.306 8.536 1.797 1.6031 -1.1490 -2.1057 31542TIP3 H251201 6.324 8.429 1.903 1.6991 0.0201 -0.9168 31543TIP3 OH251202 6.054 5.358 0.182 -0.9373 -0.0117 -0.3177 31543TIP3 H151203 6.038 5.354 0.276 1.2671 0.0965 0.1152 31543TIP3 H251204 6.100 5.441 0.169 1.2436 -1.2397 -0.9988 31544TIP3 OH251205 2.197 5.957 2.520 -0.4220 -0.6722 0.9562 31544TIP3 H151206 2.231 5.913 2.442 -0.3207 -0.2918 0.7827 31544TIP3 H251207 2.152 5.888 2.569 1.4516 -1.4099 1.7032 31545TIP3 OH251208 0.081 0.146 9.245 -0.2686 -0.2571 0.0078 31545TIP3 H151209 0.071 0.195 9.327 -2.6543 0.3219 -0.5556 31545TIP3 H251210 0.134 0.203 9.190 0.2046 -0.0503 0.6580 31546TIP3 OH251211 3.947 8.521 9.683 0.0140 -0.4777 0.0810 31546TIP3 H151212 3.885 8.548 9.750 0.3634 -1.2915 0.7470 31546TIP3 H251213 4.001 8.454 9.725 -0.4218 -1.7617 -1.3060 31547TIP3 OH251214 2.206 7.020 2.740 -0.0899 0.2571 0.2187 31547TIP3 H151215 2.300 7.031 2.721 -0.2208 1.2442 0.0655 31547TIP3 H251216 2.197 7.046 2.832 -0.3570 1.1702 -0.0511 31548TIP3 OH251217 2.927 1.218 3.497 1.0558 -0.0805 -0.3884 31548TIP3 H151218 2.923 1.223 3.593 2.5738 -0.3720 -0.2745 31548TIP3 H251219 2.855 1.273 3.467 -0.5696 -1.3806 0.9121 31549TIP3 OH251220 9.638 8.122 0.785 0.1758 -0.4862 0.3621 31549TIP3 H151221 9.590 8.174 0.721 1.8065 0.1337 -0.4113 31549TIP3 H251222 9.617 8.162 0.869 0.0322 0.3289 -0.0494 31550TIP3 OH251223 6.173 7.113 13.110 0.0683 0.2748 -0.0713 31550TIP3 H151224 6.222 7.195 13.113 0.9706 -0.2323 -0.7210 31550TIP3 H251225 6.215 7.057 13.176 0.1923 -0.0660 -0.4383 31551TIP3 OH251226 4.317 1.490 12.263 -0.2160 0.1870 0.4602 31551TIP3 H151227 4.270 1.442 12.196 -0.9404 0.6172 0.6469 31551TIP3 H251228 4.261 1.486 12.340 0.0102 0.7751 0.6662 31552TIP3 OH251229 4.653 9.062 4.522 0.1939 0.3234 -0.2429 31552TIP3 H151230 4.573 9.069 4.573 1.2614 -0.5910 1.6702 31552TIP3 H251231 4.660 8.969 4.500 0.5216 0.4667 -0.7708 31553TIP3 OH251232 9.852 5.873 9.337 -0.4600 -0.1682 0.0535 31553TIP3 H151233 9.784 5.830 9.286 -1.1459 -0.2818 1.0416 31553TIP3 H251234 9.927 5.878 9.277 -1.1696 -0.4702 -0.8886 31554TIP3 OH251235 5.669 7.823 12.454 -0.4880 0.0863 0.0574 31554TIP3 H151236 5.613 7.753 12.488 -0.0319 0.0189 0.6788 31554TIP3 H251237 5.618 7.903 12.468 -1.1199 -0.1326 -0.8927 31555TIP3 OH251238 6.450 11.450 1.616 0.1267 -0.0659 -0.3867 31555TIP3 H151239 6.387 11.522 1.627 0.1692 -0.0474 -0.2564 31555TIP3 H251240 6.400 11.371 1.634 0.2621 -0.0187 0.2238 31556TIP3 OH251241 5.636 8.221 0.898 0.0706 -0.4670 -0.4733 31556TIP3 H151242 5.569 8.160 0.928 -0.1617 1.2338 2.8677 31556TIP3 H251243 5.715 8.197 0.948 0.1961 1.3764 0.2752 31557TIP3 OH251244 7.903 8.137 0.408 0.0446 -0.1097 0.2003 31557TIP3 H151245 7.979 8.178 0.450 0.1474 0.8446 -0.8770 31557TIP3 H251246 7.909 8.163 0.316 0.2049 -2.7055 -0.5964 31558TIP3 OH251247 0.525 4.080 3.656 0.1773 -0.6493 0.0180 31558TIP3 H151248 0.540 4.174 3.641 0.9255 -0.8590 -0.6237 31558TIP3 H251249 0.515 4.043 3.569 -0.2732 -1.1496 0.2755 31559TIP3 OH251250 8.767 2.794 4.369 -0.1297 -0.5160 0.2108 31559TIP3 H151251 8.757 2.731 4.441 -1.3666 -1.5365 -0.8122 31559TIP3 H251252 8.766 2.741 4.290 1.1983 0.5921 -0.5960 31560TIP3 OH251253 9.522 6.419 3.990 0.0227 -0.0436 -0.2285 31560TIP3 H151254 9.441 6.465 3.966 -0.6451 -1.0248 0.0863 31560TIP3 H251255 9.497 6.327 3.991 1.4512 -0.4724 -1.2806 31561TIP3 OH251256 7.592 9.718 12.624 0.2134 0.0153 0.2361 31561TIP3 H151257 7.551 9.718 12.710 1.3319 1.0142 0.7963 31561TIP3 H251258 7.589 9.626 12.595 -0.8039 -0.2076 1.0122 31562TIP3 OH251259 0.234 4.113 11.540 -0.1341 -0.4083 -0.1486 31562TIP3 H151260 0.220 4.178 11.609 -0.6861 -0.9298 0.2414 31562TIP3 H251261 0.146 4.079 11.523 0.1878 -1.2259 -0.1771 31563TIP3 OH251262 2.991 9.161 8.235 0.2859 -0.6181 0.1560 31563TIP3 H151263 3.068 9.217 8.235 -0.9790 1.4528 3.6936 31563TIP3 H251264 3.000 9.107 8.314 -0.5302 -2.5125 -0.9613 31564TIP3 OH251265 2.963 7.582 1.434 0.1223 0.1063 -0.1665 31564TIP3 H151266 2.895 7.516 1.420 1.0588 -0.6836 -1.1367 31564TIP3 H251267 2.948 7.646 1.364 -0.4165 0.6306 0.4146 31565TIP3 OH251268 6.204 10.292 10.181 0.0658 0.0505 -0.3517 31565TIP3 H151269 6.263 10.330 10.117 -0.4434 -0.6781 -1.2876 31565TIP3 H251270 6.179 10.208 10.143 -0.2980 -0.3730 0.7820 31566TIP3 OH251271 4.015 6.466 9.083 -0.0207 0.3699 0.7207 31566TIP3 H151272 4.078 6.396 9.067 -0.7707 -0.5498 1.6457 31566TIP3 H251273 3.963 6.470 9.002 0.8533 0.7752 0.1605 31567TIP3 OH251274 5.631 0.916 2.555 0.1682 0.4021 0.4047 31567TIP3 H151275 5.703 0.935 2.615 -0.6654 2.1486 0.9200 31567TIP3 H251276 5.578 0.851 2.602 0.5775 0.2549 0.6767 31568TIP3 OH251277 6.343 10.711 10.123 -0.9566 -0.3467 0.5170 31568TIP3 H151278 6.251 10.735 10.133 -1.3825 -2.3106 1.9335 31568TIP3 H251279 6.388 10.758 10.193 -0.5511 1.8395 -1.1090 31569TIP3 OH251280 1.634 7.237 1.305 0.0849 0.2365 0.9001 31569TIP3 H151281 1.650 7.236 1.400 -0.5795 0.0105 1.0155 31569TIP3 H251282 1.556 7.183 1.294 2.3272 -3.1017 -0.1917 31570TIP3 OH251283 6.045 4.448 12.115 0.0869 0.2285 0.3856 31570TIP3 H151284 5.968 4.403 12.149 0.0991 -0.4308 -0.4281 31570TIP3 H251285 6.113 4.381 12.113 -0.0318 0.1050 -1.3304 31571TIP3 OH251286 2.425 11.254 2.576 -0.4990 0.1493 -0.1005 31571TIP3 H151287 2.462 11.218 2.496 0.0178 0.5657 -0.0537 31571TIP3 H251288 2.416 11.348 2.558 0.6319 0.4240 0.7060 31572TIP3 OH251289 7.423 6.297 2.744 -0.7879 0.0334 0.0960 31572TIP3 H151290 7.409 6.203 2.743 -1.8244 0.1638 0.5508 31572TIP3 H251291 7.388 6.326 2.829 -0.6234 0.8447 -0.1001 31573TIP3 OH251292 8.299 10.278 13.481 -0.0397 -0.5463 -0.0778 31573TIP3 H151293 8.379 10.264 13.431 0.7709 -1.4654 1.4180 31573TIP3 H251294 8.229 10.266 13.417 0.9556 2.0435 -1.8628 31574TIP3 OH251295 6.192 0.170 0.654 -0.7795 0.1226 0.9206 31574TIP3 H151296 6.256 0.108 0.689 -0.9285 0.0640 1.0928 31574TIP3 H251297 6.244 0.237 0.610 -0.5304 0.7426 2.1133 31575TIP3 OH251298 3.297 2.079 2.138 -0.2218 0.0088 0.1376 31575TIP3 H151299 3.255 2.154 2.096 -0.2144 -0.2500 -0.3524 31575TIP3 H251300 3.250 2.067 2.220 1.9812 2.6948 1.9944 31576TIP3 OH251301 9.968 9.717 3.970 -0.0903 0.0158 -0.3450 31576TIP3 H151302 9.879 9.743 3.945 0.1113 0.1573 -0.9293 31576TIP3 H251303 10.024 9.756 3.903 0.3749 -0.4467 -0.2308 31577TIP3 OH251304 0.008 11.483 12.148 -0.3358 -0.0571 0.3059 31577TIP3 H151305 0.092 11.507 12.188 -0.1068 0.8818 -0.6825 31577TIP3 H251306 0.027 11.478 12.055 -1.3453 -0.0112 0.0880 31578TIP3 OH251307 7.245 6.982 1.797 -0.4526 -0.1022 -0.5667 31578TIP3 H151308 7.246 7.078 1.794 -0.7745 -0.0305 0.8206 31578TIP3 H251309 7.335 6.957 1.774 0.0138 0.5995 0.4042 31579TIP3 OH251310 0.342 0.407 3.487 -0.5982 -0.0514 0.1569 31579TIP3 H151311 0.356 0.417 3.581 -0.7707 0.5705 0.1232 31579TIP3 H251312 0.429 0.399 3.450 -0.3864 1.9346 0.1382 31580TIP3 OH251313 11.112 9.321 3.103 -0.0224 0.4017 -0.2257 31580TIP3 H151314 11.117 9.396 3.162 -0.1486 1.1220 -1.1117 31580TIP3 H251315 11.162 9.348 3.026 0.6993 -0.7808 -0.1849 31581TIP3 OH251316 5.517 7.369 11.439 0.0443 -0.2890 1.0439 31581TIP3 H151317 5.571 7.309 11.491 -1.8083 -0.4463 2.9096 31581TIP3 H251318 5.433 7.325 11.431 0.3267 -0.4624 -2.5864 31582TIP3 OH251319 6.596 7.077 3.522 -0.0259 0.0438 0.2777 31582TIP3 H151320 6.516 7.037 3.488 1.1767 -1.8423 -0.5123 31582TIP3 H251321 6.567 7.157 3.566 -2.1874 0.0427 -1.0393 31583TIP3 OH251322 6.289 6.774 3.734 -0.1773 0.1383 0.2935 31583TIP3 H151323 6.334 6.696 3.701 -1.2165 -0.5975 0.5738 31583TIP3 H251324 6.327 6.847 3.684 -0.8031 -0.7885 -1.6251 31584TIP3 OH251325 2.171 1.068 10.921 0.5222 0.3819 -0.1439 31584TIP3 H151326 2.202 1.059 11.011 1.8287 -0.0047 -0.6076 31584TIP3 H251327 2.108 0.997 10.909 0.0778 0.6504 0.5584 31585TIP3 OH251328 1.031 8.996 1.507 -0.0896 0.3178 -0.1191 31585TIP3 H151329 1.040 8.976 1.414 -0.3518 1.9653 -0.5175 31585TIP3 H251330 0.939 9.020 1.518 0.2259 1.3794 0.3011 31586TIP3 OH251331 9.752 5.210 12.239 -0.4588 0.5443 0.2445 31586TIP3 H151332 9.766 5.260 12.319 0.6881 0.9061 -0.1697 31586TIP3 H251333 9.740 5.120 12.269 0.5369 0.5831 0.8063 31587TIP3 OH251334 4.286 10.457 2.765 0.6995 -0.3500 -0.0360 31587TIP3 H151335 4.366 10.405 2.768 -0.7976 -2.8189 -0.4873 31587TIP3 H251336 4.251 10.453 2.853 0.5551 -0.1128 -0.0814 31588TIP3 OH251337 5.793 4.526 0.237 0.3904 0.1147 -0.1522 31588TIP3 H151338 5.802 4.595 0.304 0.5447 -0.1962 0.1503 31588TIP3 H251339 5.701 4.500 0.241 0.6052 -0.5623 0.6020 31589TIP3 OH251340 3.087 9.653 2.481 -0.4210 0.1387 -0.1934 31589TIP3 H151341 2.997 9.620 2.473 -0.5032 0.4570 -0.6353 31589TIP3 H251342 3.079 9.747 2.465 0.1614 -0.0175 -1.5953 31590TIP3 OH251343 4.253 3.260 10.900 0.3593 0.4065 0.5409 31590TIP3 H151344 4.278 3.251 10.991 0.1520 -0.2921 0.5307 31590TIP3 H251345 4.332 3.238 10.850 0.5068 0.9043 0.5487 31591TIP3 OH251346 1.433 6.562 1.183 0.1405 -0.3386 0.7751 31591TIP3 H151347 1.404 6.491 1.126 0.1737 0.9480 -0.9204 31591TIP3 H251348 1.475 6.517 1.257 -0.7508 -2.0845 0.2854 31592TIP3 OH251349 11.235 5.497 12.325 -0.3465 0.0309 -0.3972 31592TIP3 H151350 11.215 5.484 12.418 -0.1120 0.4575 -0.2865 31592TIP3 H251351 11.187 5.426 12.280 0.1855 -0.6624 0.1162 31593TIP3 OH251352 11.438 1.730 11.588 -0.5554 -0.3238 -0.0453 31593TIP3 H151353 11.528 1.707 11.612 0.3203 0.0453 -2.6616 31593TIP3 H251354 11.403 1.772 11.666 1.4158 -0.7871 1.1753 31594TIP3 OH251355 0.251 8.478 8.723 0.3144 0.0704 -0.4492 31594TIP3 H151356 0.234 8.474 8.629 2.9829 -0.1425 -1.0133 31594TIP3 H251357 0.247 8.572 8.744 -0.8320 0.0731 -0.6282 31595TIP3 OH251358 3.725 5.366 3.549 0.4729 -0.3699 0.0563 31595TIP3 H151359 3.728 5.332 3.639 0.3365 -1.1735 -0.2383 31595TIP3 H251360 3.750 5.458 3.558 -0.2941 -0.2341 1.0171 31596TIP3 OH251361 3.031 9.089 3.410 0.1237 -0.2320 0.1518 31596TIP3 H151362 3.010 9.164 3.465 -2.0559 0.0060 -0.8840 31596TIP3 H251363 2.948 9.066 3.368 0.5719 -3.5213 0.7920 31597TIP3 OH251364 4.746 1.292 0.263 0.2588 -0.0209 -0.0802 31597TIP3 H151365 4.798 1.286 0.343 0.6740 0.0808 -0.3361 31597TIP3 H251366 4.727 1.386 0.254 0.7286 0.0480 -0.4164 31598TIP3 OH251367 0.623 8.952 3.849 -0.5639 -0.0143 -0.0419 31598TIP3 H151368 0.539 8.938 3.805 -0.3080 -1.2147 -0.1843 31598TIP3 H251369 0.687 8.953 3.778 -0.4073 0.4683 0.1025 31599TIP3 OH251370 9.135 4.249 2.906 0.0982 -0.0157 0.3167 31599TIP3 H151371 9.047 4.274 2.878 0.3044 -0.0083 -0.3388 31599TIP3 H251372 9.127 4.158 2.932 0.2227 -0.5280 -1.3072 31600TIP3 OH251373 9.981 8.646 4.049 0.1282 -0.2745 -0.1685 31600TIP3 H151374 10.054 8.708 4.060 0.0630 -0.0299 -1.0233 31600TIP3 H251375 9.992 8.583 4.120 2.2352 -1.2772 -1.2920 31601TIP3 OH251376 6.161 10.286 12.436 -0.2507 0.9163 0.0387 31601TIP3 H151377 6.085 10.270 12.380 1.5574 0.8633 -2.6021 31601TIP3 H251378 6.188 10.200 12.466 -1.5932 0.9994 1.5937 31602TIP3 OH251379 7.212 4.493 3.052 0.2209 -0.6336 0.2260 31602TIP3 H151380 7.278 4.475 2.985 0.4868 0.2275 0.2337 31602TIP3 H251381 7.130 4.460 3.015 0.7247 -2.2110 0.4445 31603TIP3 OH251382 10.619 0.342 2.595 0.2280 -0.2543 -0.1597 31603TIP3 H151383 10.638 0.320 2.503 0.1866 -1.9594 0.2043 31603TIP3 H251384 10.702 0.374 2.629 0.5465 -0.6959 -0.5025 31604TIP3 OH251385 10.262 3.176 11.126 0.7240 0.1029 0.1300 31604TIP3 H151386 10.321 3.234 11.077 -0.9619 1.1787 -0.7103 31604TIP3 H251387 10.205 3.235 11.174 1.2753 -0.9292 2.2067 31605TIP3 OH251388 1.421 5.365 0.527 -0.1160 -0.3342 0.4853 31605TIP3 H151389 1.423 5.365 0.623 -0.1704 1.9075 0.5444 31605TIP3 H251390 1.455 5.451 0.502 0.3821 -1.0566 -1.5425 31606TIP3 OH251391 6.057 7.173 2.651 0.5086 0.1561 -0.6674 31606TIP3 H151392 6.126 7.107 2.659 -1.0671 -1.4607 0.5956 31606TIP3 H251393 6.084 7.243 2.711 1.5712 0.0732 -1.0250 31607TIP3 OH251394 10.666 7.880 2.970 -0.3087 -0.1121 0.6613 31607TIP3 H151395 10.663 7.931 2.890 1.0804 0.1842 0.7632 31607TIP3 H251396 10.586 7.827 2.969 -0.7983 0.6288 -0.4038 31608TIP3 OH251397 11.487 5.955 0.254 0.2123 0.2026 -0.0276 31608TIP3 H151398 11.529 6.038 0.275 1.6936 -0.4720 -0.2474 31608TIP3 H251399 11.397 5.965 0.286 1.0990 0.8788 2.4275 31609TIP3 OH251400 5.627 1.184 0.973 -0.8892 0.3262 -0.0390 31609TIP3 H151401 5.602 1.269 0.938 -0.4318 0.6210 0.3391 31609TIP3 H251402 5.608 1.190 1.067 2.6250 1.3974 0.7525 31610TIP3 OH251403 8.818 4.686 9.147 0.7500 -0.0781 -0.3263 31610TIP3 H151404 8.823 4.618 9.080 1.5431 -0.0822 -0.2724 31610TIP3 H251405 8.903 4.682 9.192 0.9486 1.1875 -0.5537 31611TIP3 OH251406 9.313 5.467 10.853 -0.3828 0.5017 0.1111 31611TIP3 H151407 9.337 5.523 10.779 -0.0897 1.3647 0.8408 31611TIP3 H251408 9.359 5.384 10.836 -0.2139 0.7358 -0.6017 31612TIP3 OH251409 10.170 6.531 1.136 0.2187 0.5738 -0.1385 31612TIP3 H151410 10.213 6.610 1.104 2.4635 -1.6786 -3.3295 31612TIP3 H251411 10.237 6.487 1.189 -0.5881 0.2005 0.6052 31613TIP3 OH251412 6.309 9.468 11.653 -0.2295 0.5191 0.0218 31613TIP3 H151413 6.337 9.513 11.733 4.9791 -0.0425 -1.1536 31613TIP3 H251414 6.333 9.528 11.583 1.6867 -1.6724 -1.3175 31614TIP3 OH251415 0.373 8.475 12.200 -0.2990 0.3091 -0.3151 31614TIP3 H151416 0.290 8.477 12.247 -0.2859 1.3295 -0.3077 31614TIP3 H251417 0.409 8.563 12.211 0.7335 -0.0865 -0.4138 31615TIP3 OH251418 3.648 9.282 3.447 -0.1501 -0.0023 0.3716 31615TIP3 H151419 3.623 9.213 3.508 1.0785 -0.5656 0.2771 31615TIP3 H251420 3.711 9.240 3.388 0.4992 1.1545 0.2098 31616TIP3 OH251421 6.735 10.142 1.033 0.3929 0.1642 -0.3305 31616TIP3 H151422 6.825 10.155 1.004 0.8566 0.1308 1.0193 31616TIP3 H251423 6.743 10.088 1.112 -0.5648 2.6106 1.5607 31617TIP3 OH251424 10.090 10.972 10.466 0.2450 0.4677 0.7066 31617TIP3 H151425 10.133 10.887 10.453 1.6840 1.0517 1.4015 31617TIP3 H251426 10.154 11.023 10.517 -0.5417 2.0043 0.2051 31618TIP3 OH251427 5.237 7.497 11.288 0.3537 0.0038 -0.1432 31618TIP3 H151428 5.251 7.563 11.356 0.0291 -0.6246 0.5417 31618TIP3 H251429 5.265 7.541 11.207 0.7648 0.7527 0.3851 31619TIP3 OH251430 4.647 2.300 9.419 0.4155 0.5002 0.1180 31619TIP3 H151431 4.558 2.289 9.451 0.6237 2.1976 1.3844 31619TIP3 H251432 4.637 2.347 9.336 0.0389 -1.6727 -1.1653 31620TIP3 OH251433 1.791 11.017 10.629 0.3767 0.2631 0.2513 31620TIP3 H151434 1.864 11.043 10.574 -0.0412 0.0048 -0.4393 31620TIP3 H251435 1.726 11.087 10.616 -0.7851 -1.0663 -1.6702 31621TIP3 OH251436 7.562 0.457 3.398 0.0831 -0.7306 0.0511 31621TIP3 H151437 7.467 0.445 3.400 -0.2011 1.1533 0.2026 31621TIP3 H251438 7.595 0.404 3.470 -0.8962 -1.0540 0.2755 31622TIP3 OH251439 1.449 6.907 4.136 -0.1764 0.0920 0.1213 31622TIP3 H151440 1.475 6.978 4.195 0.7042 -0.0120 -0.1322 31622TIP3 H251441 1.353 6.906 4.141 -0.1246 0.0912 1.5302 31623TIP3 OH251442 5.846 4.912 5.120 0.1689 0.0952 -0.3613 31623TIP3 H151443 5.885 4.942 5.038 0.0935 1.2480 0.0122 31623TIP3 H251444 5.768 4.863 5.094 1.8668 -2.4037 -1.1388 31624TIP3 OH251445 6.091 9.139 1.743 -0.4357 0.1776 -0.1673 31624TIP3 H151446 6.008 9.163 1.784 0.5666 2.3805 0.7331 31624TIP3 H251447 6.158 9.168 1.806 1.0705 0.4955 -1.8336 31625TIP3 OH251448 10.020 7.224 0.544 -0.1061 -0.3963 0.5029 31625TIP3 H151449 9.995 7.134 0.520 -1.5930 -0.2902 1.4946 31625TIP3 H251450 10.013 7.273 0.462 -2.5091 -0.5736 0.5146 31626TIP3 OH251451 8.829 7.781 12.041 -0.9047 0.4499 0.6566 31626TIP3 H151452 8.844 7.861 11.991 -0.2625 -0.3279 -0.4264 31626TIP3 H251453 8.886 7.789 12.118 0.5456 0.2438 -0.3611 31627TIP3 OH251454 6.571 11.359 3.639 -0.5674 0.0626 0.5644 31627TIP3 H151455 6.531 11.318 3.562 1.8952 -1.7804 0.1389 31627TIP3 H251456 6.561 11.294 3.708 -1.1768 0.9653 1.3412 31628TIP3 OH251457 4.729 6.358 4.539 0.0009 -0.6160 0.7151 31628TIP3 H151458 4.675 6.413 4.482 -1.4114 -0.8608 1.7677 31628TIP3 H251459 4.796 6.322 4.481 0.1474 1.1151 -0.2765 31629TIP3 OH251460 6.716 9.749 2.992 0.0497 0.3276 0.2534 31629TIP3 H151461 6.717 9.666 2.944 0.4206 1.0677 -1.0479 31629TIP3 H251462 6.805 9.758 3.025 -0.4027 -0.5714 1.8272 31630TIP3 OH251463 3.138 0.969 12.917 0.1170 -0.0073 0.5815 31630TIP3 H151464 3.077 1.027 12.872 -0.5461 -1.7125 -0.8456 31630TIP3 H251465 3.103 0.961 13.006 -0.7302 0.4366 0.2980 31631TIP3 OH251466 4.607 9.727 3.358 0.1784 0.0414 -0.8403 31631TIP3 H151467 4.598 9.781 3.279 0.7165 1.1169 -0.1827 31631TIP3 H251468 4.597 9.637 3.326 -0.5746 0.5031 -1.9858 31632TIP3 OH251469 4.612 9.626 5.168 0.0910 0.0193 -0.2823 31632TIP3 H151470 4.533 9.611 5.117 -0.3075 1.4257 -0.1218 31632TIP3 H251471 4.602 9.570 5.245 -0.3194 -0.4927 -0.7055 31633TIP3 OH251472 2.892 6.246 13.312 0.2443 -0.0317 0.0958 31633TIP3 H151473 2.967 6.213 13.361 0.6784 -0.2618 -0.7114 31633TIP3 H251474 2.816 6.224 13.366 0.6762 -0.7038 0.4353 31634TIP3 OH251475 5.797 1.208 2.362 0.2715 -0.6110 0.8712 31634TIP3 H151476 5.858 1.281 2.366 -0.2506 -0.1597 0.7045 31634TIP3 H251477 5.734 1.226 2.432 0.9365 -1.6356 1.7632 31635TIP3 OH251478 3.096 1.046 1.080 -0.6210 0.1156 -0.9667 31635TIP3 H151479 3.121 0.964 1.122 0.7144 0.2008 -1.5338 31635TIP3 H251480 3.035 1.021 1.011 -0.1596 -0.4287 -1.1861 31636TIP3 OH251481 7.725 11.208 11.582 -0.3875 0.0932 -0.0210 31636TIP3 H151482 7.774 11.126 11.595 0.8886 0.8067 -0.1847 31636TIP3 H251483 7.699 11.234 11.670 -3.9364 -2.2746 -0.1731 31637TIP3 OH251484 5.682 9.185 11.202 -0.0081 0.5206 -0.1238 31637TIP3 H151485 5.769 9.208 11.235 -0.3463 2.2448 -0.3547 31637TIP3 H251486 5.640 9.141 11.276 0.9102 -0.0038 0.1106 31638TIP3 OH251487 4.237 8.734 2.628 -0.4816 -1.0221 -0.1873 31638TIP3 H151488 4.244 8.758 2.535 -1.6891 0.4394 0.0645 31638TIP3 H251489 4.304 8.788 2.671 -0.1719 -1.4298 -0.1494 31639TIP3 OH251490 0.493 0.328 1.158 0.1784 -0.6802 0.1738 31639TIP3 H151491 0.563 0.308 1.220 0.5552 -0.0108 -0.0176 31639TIP3 H251492 0.531 0.308 1.072 0.5276 0.6885 -0.0128 31640TIP3 OH251493 4.465 3.197 4.800 0.1722 0.4204 -0.2255 31640TIP3 H151494 4.560 3.201 4.808 0.2337 2.4653 -1.3739 31640TIP3 H251495 4.435 3.285 4.821 -1.6603 -0.5960 1.7505 31641TIP3 OH251496 3.999 10.695 5.249 -0.0731 -0.7241 -0.1961 31641TIP3 H151497 3.926 10.633 5.240 -1.9574 1.5200 -1.2730 31641TIP3 H251498 3.961 10.771 5.293 1.3736 0.8480 -1.5164 31642TIP3 OH251499 5.556 2.730 11.369 0.3468 -0.0411 0.0399 31642TIP3 H151500 5.591 2.669 11.304 1.0292 -3.0269 2.9730 31642TIP3 H251501 5.466 2.746 11.340 0.5841 -1.3282 -1.5463 31643TIP3 OH251502 5.439 2.501 11.954 0.2619 -0.0944 0.3580 31643TIP3 H151503 5.447 2.489 11.860 0.6307 -0.7930 0.4720 31643TIP3 H251504 5.398 2.420 11.986 0.0301 0.1835 0.7866 31644TIP3 OH251505 6.924 7.080 1.861 0.3227 0.2361 0.2173 31644TIP3 H151506 6.887 7.164 1.889 -3.7314 -0.7607 -1.3849 31644TIP3 H251507 6.949 7.094 1.770 0.7729 -0.0034 0.3018 31645TIP3 OH251508 0.653 7.929 1.119 -0.1167 -0.2969 -0.3654 31645TIP3 H151509 0.580 7.972 1.163 0.9853 1.4422 -0.1544 31645TIP3 H251510 0.649 7.962 1.029 0.1535 -0.5747 -0.4829 31646TIP3 OH251511 9.739 3.556 13.316 0.3974 -0.0645 -0.2349 31646TIP3 H151512 9.820 3.603 13.294 -0.9234 2.2834 -0.4163 31646TIP3 H251513 9.751 3.526 13.406 1.0727 1.1788 0.1007 31647TIP3 OH251514 8.625 9.341 11.853 0.4681 0.3274 0.5063 31647TIP3 H151515 8.554 9.326 11.791 0.4712 1.4390 0.2176 31647TIP3 H251516 8.630 9.259 11.903 -0.7902 0.1092 0.3153 31648TIP3 OH251517 10.870 2.951 11.553 0.3623 0.2632 0.3794 31648TIP3 H151518 10.905 3.023 11.500 -1.2089 1.4287 0.8498 31648TIP3 H251519 10.775 2.957 11.541 0.2086 -2.4308 -0.4241 31649TIP3 OH251520 1.725 9.123 9.152 0.2429 0.2942 -0.4361 31649TIP3 H151521 1.811 9.088 9.176 -0.2864 0.5443 2.1026 31649TIP3 H251522 1.738 9.217 9.144 0.4196 0.2113 -1.1745 31650TIP3 OH251523 2.058 5.673 12.346 0.1349 -0.1291 0.0885 31650TIP3 H151524 2.149 5.704 12.342 0.4204 -0.7277 1.4810 31650TIP3 H251525 2.009 5.746 12.385 0.4747 -0.6960 1.6276 31651TIP3 OH251526 5.734 6.581 1.466 -0.5547 -0.5508 -0.1654 31651TIP3 H151527 5.746 6.593 1.560 1.0429 -0.1751 -0.3742 31651TIP3 H251528 5.640 6.583 1.453 -0.7864 0.0421 1.3484 31652TIP3 OH251529 4.663 10.958 2.857 0.5246 -0.9325 1.1221 31652TIP3 H151530 4.749 10.993 2.880 -0.9421 1.3266 3.8579 31652TIP3 H251531 4.630 11.018 2.790 1.1739 -2.0425 -0.2347 31653TIP3 OH251532 3.034 2.680 2.853 0.0630 -0.1723 -0.5694 31653TIP3 H151533 3.005 2.633 2.931 -0.9257 -0.4491 -1.0858 31653TIP3 H251534 3.104 2.627 2.817 1.2420 0.4769 0.6723 31654TIP3 OH251535 11.065 1.935 11.996 -0.0706 -0.3441 0.0434 31654TIP3 H151536 11.050 1.920 11.903 1.7002 0.0203 -0.3318 31654TIP3 H251537 10.985 1.977 12.027 -0.2676 0.5025 -1.5492 31655TIP3 OH251538 4.678 6.915 1.040 0.4732 0.0820 0.1568 31655TIP3 H151539 4.711 6.825 1.038 -0.4965 -0.3288 1.4315 31655TIP3 H251540 4.727 6.960 0.971 -0.8033 -2.0190 -2.2511 31656TIP3 OH251541 5.775 0.014 13.265 -0.2796 -0.8546 0.1601 31656TIP3 H151542 5.817 0.043 13.185 1.0997 1.6248 1.6536 31656TIP3 H251543 5.734 0.093 13.301 -2.1032 -2.1867 1.2199 31657TIP3 OH251544 0.814 4.578 3.352 -0.1811 0.1603 -0.1466 31657TIP3 H151545 0.846 4.668 3.342 -0.7498 0.1499 -2.4220 31657TIP3 H251546 0.890 4.529 3.384 0.3010 1.2972 0.5268 31658TIP3 OH251547 3.300 6.438 10.612 -0.5212 0.1152 0.3806 31658TIP3 H151548 3.385 6.447 10.657 -0.9246 0.2390 1.1332 31658TIP3 H251549 3.320 6.457 10.520 0.4893 -1.0316 0.3442 31659TIP3 OH251550 5.175 0.443 4.277 -0.0941 -0.2876 0.3034 31659TIP3 H151551 5.088 0.405 4.292 -0.4873 0.7990 0.8656 31659TIP3 H251552 5.215 0.446 4.365 -0.4689 1.5134 0.4396 31660TIP3 OH251553 7.079 10.321 4.229 0.2891 0.0345 -0.2260 31660TIP3 H151554 7.125 10.255 4.177 -0.5893 0.3250 -1.3984 31660TIP3 H251555 7.050 10.386 4.166 -3.8641 -1.3142 -0.0407 31661TIP3 OH251556 8.144 9.448 2.954 -0.0790 0.4434 0.4225 31661TIP3 H151557 8.235 9.472 2.934 0.1490 0.3699 1.3411 31661TIP3 H251558 8.099 9.532 2.967 -0.2321 0.4930 -0.3704 31662TIP3 OH251559 4.317 10.853 9.894 0.0448 -0.3151 -0.3765 31662TIP3 H151560 4.302 10.946 9.913 1.4045 -0.1886 0.2160 31662TIP3 H251561 4.399 10.852 9.844 1.0124 -1.3028 1.1357 31663TIP3 OH251562 8.991 8.675 12.584 0.1260 -0.4796 -0.0130 31663TIP3 H151563 9.012 8.592 12.627 2.3342 0.6451 1.2803 31663TIP3 H251564 8.969 8.734 12.657 -0.6125 0.2901 -0.8389 31664TIP3 OH251565 5.735 0.805 0.036 -0.0783 -0.2466 -0.1005 31664TIP3 H151566 5.763 0.890 0.071 0.3950 -0.6657 0.5616 31664TIP3 H251567 5.812 0.770 -0.008 0.3617 -1.2166 1.3688 31665TIP3 OH251568 1.652 10.479 10.375 0.5958 -0.0524 -0.2653 31665TIP3 H151569 1.633 10.557 10.323 -0.8193 -0.1006 0.1221 31665TIP3 H251570 1.582 10.418 10.354 -0.5544 0.2399 2.2440 31666TIP3 OH251571 3.357 6.045 0.340 -0.3451 -0.2956 0.8413 31666TIP3 H151572 3.413 5.982 0.386 2.4925 2.7477 1.9773 31666TIP3 H251573 3.349 6.118 0.401 1.0530 2.6811 -2.2076 31667TIP3 OH251574 0.315 9.060 11.542 0.3667 -0.1136 -0.0650 31667TIP3 H151575 0.225 9.068 11.573 0.2478 -0.1471 -0.3933 31667TIP3 H251576 0.308 9.070 11.447 0.5468 -1.2952 -0.2236 31668TIP3 OH251577 4.783 5.502 2.690 0.2678 -0.2337 -0.4584 31668TIP3 H151578 4.737 5.439 2.747 1.1775 -1.3497 -0.9215 31668TIP3 H251579 4.720 5.573 2.677 0.2399 0.4377 2.5035 31669TIP3 OH251580 2.609 9.058 2.120 0.4317 -0.8644 -0.3113 31669TIP3 H151581 2.667 9.028 2.189 0.1987 -0.9469 -0.1510 31669TIP3 H251582 2.662 9.121 2.070 0.2234 0.0967 0.6526 31670TIP3 OH251583 5.322 10.989 1.909 -0.0219 -0.4256 -0.0721 31670TIP3 H151584 5.412 10.960 1.898 -0.0545 -0.6817 0.3302 31670TIP3 H251585 5.292 11.010 1.821 0.0379 -1.5061 -0.3575 31671TIP3 OH251586 11.563 9.041 0.919 -0.3760 -0.2745 -0.1873 31671TIP3 H151587 11.500 9.028 0.848 0.9979 1.0672 -1.7451 31671TIP3 H251588 11.550 8.965 0.977 -2.5492 -0.6483 -1.0711 31672TIP3 OH251589 4.376 5.976 3.500 0.4068 -0.7435 -0.2698 31672TIP3 H151590 4.444 5.928 3.452 -0.5493 -2.0228 -0.3799 31672TIP3 H251591 4.303 5.981 3.439 -0.3930 -1.3402 0.6046 31673TIP3 OH251592 1.988 7.554 11.666 0.2982 0.0946 -0.5538 31673TIP3 H151593 2.064 7.499 11.647 -0.0645 -1.1800 1.3866 31673TIP3 H251594 1.913 7.498 11.646 -0.2131 1.4059 -2.6393 31674TIP3 OH251595 6.263 2.152 10.280 0.0083 -0.0409 -0.2127 31674TIP3 H151596 6.305 2.066 10.285 -1.0078 -0.5657 -0.4548 31674TIP3 H251597 6.241 2.162 10.187 2.8005 1.8291 -0.8036 31675TIP3 OH251598 7.050 1.847 3.609 0.1203 -0.2717 -0.0368 31675TIP3 H151599 7.028 1.761 3.573 -1.1529 0.0782 -0.1610 31675TIP3 H251600 7.097 1.891 3.539 1.7550 -1.2349 0.4082 31676TIP3 OH251601 7.021 5.077 10.163 -0.0084 -1.1448 -0.5403 31676TIP3 H151602 7.004 5.045 10.252 0.0242 0.1854 -0.0254 31676TIP3 H251603 7.027 4.998 10.109 -1.8661 -1.9320 0.3142 31677TIP3 OH251604 10.099 2.555 2.957 0.0673 0.2979 0.6437 31677TIP3 H151605 10.122 2.473 3.001 -0.4779 -0.9763 -1.3258 31677TIP3 H251606 10.033 2.595 3.013 -1.1364 -1.6235 0.6778 31678TIP3 OH251607 4.797 9.862 3.512 0.2096 0.6403 -0.5122 31678TIP3 H151608 4.857 9.928 3.475 -1.3417 1.6380 -1.3494 31678TIP3 H251609 4.778 9.804 3.438 0.7894 -0.1851 -0.0271 31679TIP3 OH251610 4.211 5.454 9.790 -0.4141 0.2701 -0.0584 31679TIP3 H151611 4.304 5.476 9.781 -0.5169 1.5257 1.4749 31679TIP3 H251612 4.187 5.414 9.706 0.8813 2.2469 -1.4722 31680TIP3 OH251613 8.346 0.705 0.460 0.1066 0.0616 -0.0506 31680TIP3 H151614 8.264 0.665 0.432 -0.0665 0.6810 -0.4458 31680TIP3 H251615 8.347 0.693 0.555 -1.5036 1.9351 0.2676 31681TIP3 OH251616 7.191 8.322 3.706 -0.7588 -0.0373 0.5551 31681TIP3 H151617 7.157 8.265 3.637 -0.3765 -0.1022 0.4182 31681TIP3 H251618 7.116 8.376 3.731 -1.2102 -0.8075 0.9037 31682TIP3 OH251619 10.709 5.110 3.821 -0.1241 0.3708 -0.1637 31682TIP3 H151620 10.796 5.079 3.794 -0.1500 1.1141 -1.1441 31682TIP3 H251621 10.727 5.182 3.881 -0.0289 1.1957 -1.1446 31683TIP3 OH251622 3.431 5.622 2.943 -0.3546 -0.2952 -0.1926 31683TIP3 H151623 3.429 5.699 3.000 -1.1646 -1.0198 0.7740 31683TIP3 H251624 3.460 5.657 2.858 0.7215 0.8207 0.5983 31684TIP3 OH251625 3.121 5.173 1.603 0.2908 0.4098 -0.4121 31684TIP3 H151626 3.033 5.137 1.616 0.6229 -0.1884 0.2563 31684TIP3 H251627 3.180 5.103 1.630 1.0100 0.4030 -1.8809 31685TIP3 OH251628 8.248 9.600 11.891 -0.4445 -0.7333 0.4465 31685TIP3 H151629 8.183 9.561 11.950 -0.8947 -0.3585 0.2079 31685TIP3 H251630 8.215 9.580 11.803 -0.1255 -0.7222 0.3233 31686TIP3 OH251631 4.266 2.473 2.294 0.0136 0.2138 0.1312 31686TIP3 H151632 4.194 2.412 2.310 0.4504 -0.7803 -1.4197 31686TIP3 H251633 4.300 2.494 2.381 -0.2886 -1.6197 0.7399 31687TIP3 OH251634 3.800 0.787 0.281 0.7434 0.2275 -0.8560 31687TIP3 H151635 3.798 0.824 0.370 2.3999 0.3562 -0.8434 31687TIP3 H251636 3.715 0.746 0.271 0.6740 -0.1870 0.9798 31688TIP3 OH251637 10.325 2.994 10.902 -0.2187 1.0138 -0.3109 31688TIP3 H151638 10.324 3.058 10.973 -0.9791 0.4354 0.2189 31688TIP3 H251639 10.408 3.009 10.857 -0.3252 2.2801 -0.1187 31689TIP3 OH251640 2.490 8.587 1.416 -0.3390 -0.1938 -0.3894 31689TIP3 H151641 2.451 8.585 1.329 -1.2582 1.2170 -0.0392 31689TIP3 H251642 2.448 8.661 1.460 -1.6891 -2.2576 2.0790 31690TIP3 OH251643 7.890 11.204 12.494 0.5583 0.6189 0.4587 31690TIP3 H151644 7.952 11.181 12.564 -0.3940 1.0447 1.4683 31690TIP3 H251645 7.817 11.144 12.507 1.1360 -0.5498 -1.3397 31691TIP3 OH251646 10.092 9.495 2.426 -0.0408 -0.1983 0.4099 31691TIP3 H151647 10.032 9.490 2.499 0.6560 -0.2272 0.9908 31691TIP3 H251648 10.093 9.588 2.402 -0.5677 -0.2487 0.1718 31692TIP3 OH251649 8.750 3.831 9.965 -0.0346 0.0812 -0.4407 31692TIP3 H151650 8.674 3.856 9.913 0.0428 -4.2792 -3.0904 31692TIP3 H251651 8.824 3.875 9.924 -0.5260 0.3839 -1.0074 31693TIP3 OH251652 2.258 9.976 9.729 0.1262 0.2688 -0.4198 31693TIP3 H151653 2.183 9.974 9.669 0.6525 -0.0876 -1.0954 31693TIP3 H251654 2.334 9.967 9.671 0.6013 -1.3709 0.3806 31694TIP3 OH251655 8.288 -0.004 13.420 0.1459 0.5320 -0.2642 31694TIP3 H151656 8.335 -0.008 13.337 -0.2191 1.3941 -0.5158 31694TIP3 H251657 8.259 0.086 13.427 -4.3786 -0.5459 -1.7000 31695TIP3 OH251658 1.502 0.971 1.923 -0.7187 0.0676 -0.2496 31695TIP3 H151659 1.410 0.953 1.905 -0.7186 -0.7971 0.5353 31695TIP3 H251660 1.547 0.955 1.840 -1.1757 -0.2299 -0.4429 31696TIP3 OH251661 9.346 7.006 11.761 0.5039 -0.5357 0.0074 31696TIP3 H151662 9.338 6.944 11.834 0.5612 -1.2653 -0.5958 31696TIP3 H251663 9.268 6.990 11.708 0.0165 0.5998 0.3467 31697TIP3 OH251664 8.373 9.282 13.400 0.0005 -0.2751 -0.1111 31697TIP3 H151665 8.295 9.247 13.357 0.3032 -0.2966 -0.6470 31697TIP3 H251666 8.347 9.293 13.492 -0.6870 -0.1137 -0.3211 31698TIP3 OH251667 9.409 0.055 12.287 0.0241 0.4353 0.0083 31698TIP3 H151668 9.451 -0.000 12.353 1.2161 0.4390 -0.7037 31698TIP3 H251669 9.322 0.018 12.276 0.6659 -1.0999 -0.1868 31699TIP3 OH251670 0.255 9.433 0.837 0.2563 -0.0632 0.7706 31699TIP3 H151671 0.203 9.357 0.807 0.7525 0.4429 -1.6018 31699TIP3 H251672 0.290 9.470 0.756 1.9181 1.3560 2.0890 31700TIP3 OH251673 5.881 7.015 1.167 0.2395 -0.2279 0.3778 31700TIP3 H151674 5.942 6.963 1.219 -0.8176 -2.3640 -0.3794 31700TIP3 H251675 5.798 7.008 1.214 -0.4295 -1.1368 -0.8695 31701TIP3 OH251676 1.203 3.768 1.792 -0.6032 0.7547 0.1214 31701TIP3 H151677 1.235 3.713 1.721 -1.2737 0.4928 0.0149 31701TIP3 H251678 1.245 3.853 1.778 0.3250 0.3245 0.2004 31702TIP3 OH251679 11.644 7.535 1.194 0.1117 -0.5986 0.1092 31702TIP3 H151680 11.576 7.546 1.259 -2.8367 -1.9809 -2.4630 31702TIP3 H251681 11.629 7.605 1.130 0.7980 -1.2140 -0.7605 31703TIP3 OH251682 0.061 9.182 11.286 -0.5714 0.1820 -0.0826 31703TIP3 H151683 -0.020 9.189 11.336 -1.0442 0.8655 -0.9180 31703TIP3 H251684 0.122 9.241 11.331 -1.0497 0.9294 -0.3784 31704TIP3 OH251685 8.019 8.754 11.405 -0.0655 0.3436 0.3898 31704TIP3 H151686 8.096 8.748 11.349 -0.5574 -1.9309 -0.1498 31704TIP3 H251687 8.054 8.777 11.491 1.4267 -1.7476 0.4252 31705TIP3 OH251688 2.320 7.262 2.382 -0.2780 -0.1747 -0.2080 31705TIP3 H151689 2.247 7.246 2.441 -2.2044 2.3401 -1.7123 31705TIP3 H251690 2.320 7.187 2.323 -2.3948 0.2572 -0.8403 31706TIP3 OH251691 6.015 7.051 0.575 0.0755 0.1067 -0.2513 31706TIP3 H151692 6.024 7.068 0.668 0.2039 -0.4626 -0.1568 31706TIP3 H251693 5.951 6.981 0.569 -1.0788 1.1628 -0.6879 31707TIP3 OH251694 3.958 4.066 5.391 -0.2604 -0.5646 -0.7021 31707TIP3 H151695 4.036 4.102 5.433 0.9639 -1.9711 -1.6643 31707TIP3 H251696 3.911 4.142 5.356 0.4277 0.3325 0.3010 31708TIP3 OH251697 0.513 2.439 2.007 -0.2799 -0.7127 -0.4562 31708TIP3 H151698 0.589 2.423 1.951 -0.7012 -0.1634 -1.2029 31708TIP3 H251699 0.535 2.397 2.090 -0.3619 -3.0686 -1.5583 31709TIP3 OH251700 2.267 1.092 3.398 0.2094 -0.2969 -0.1711 31709TIP3 H151701 2.341 1.086 3.338 0.4909 0.7319 0.0607 31709TIP3 H251702 2.208 1.155 3.356 -0.1258 -0.4475 0.0726 31710TIP3 OH251703 9.046 9.143 1.329 0.2081 0.1693 -0.0269 31710TIP3 H151704 9.027 9.164 1.238 1.6345 0.7631 -0.2187 31710TIP3 H251705 9.041 9.048 1.333 -0.6461 0.1782 -0.5235 31711TIP3 OH251706 8.206 5.098 4.796 0.1368 -0.0452 -0.0587 31711TIP3 H151707 8.266 5.133 4.731 -0.6891 0.8777 -0.3561 31711TIP3 H251708 8.201 5.005 4.778 0.7517 0.0302 -0.6236 31712TIP3 OH251709 3.282 8.893 1.054 -0.0600 -0.5606 -0.1002 31712TIP3 H151710 3.321 8.951 0.989 0.1426 -0.1275 0.4006 31712TIP3 H251711 3.187 8.906 1.044 -0.0271 -0.4249 -0.2408 31713TIP3 OH251712 8.816 3.171 9.701 0.0120 0.2837 -0.4064 31713TIP3 H151713 8.862 3.116 9.764 1.0217 1.2376 -0.2880 31713TIP3 H251714 8.767 3.233 9.754 -1.2794 -0.5811 -0.5384 31714TIP3 OH251715 5.747 7.595 12.611 -0.0610 -0.7735 0.0010 31714TIP3 H151716 5.803 7.672 12.616 -0.6525 -0.2574 -1.0102 31714TIP3 H251717 5.790 7.538 12.548 -1.2614 0.1695 -1.7463 31715TIP3 OH251718 3.288 2.972 11.919 -0.1762 0.3129 0.1168 31715TIP3 H151719 3.243 3.004 11.840 2.0273 -0.2717 -1.4697 31715TIP3 H251720 3.338 2.896 11.889 2.0219 1.0293 1.6836 31716TIP3 OH251721 8.771 2.168 9.472 -0.5183 0.1941 -0.1751 31716TIP3 H151722 8.823 2.205 9.543 -0.3848 0.7538 -0.5540 31716TIP3 H251723 8.755 2.242 9.413 -1.6258 0.0010 -0.1401 31717TIP3 OH251724 10.313 5.817 0.988 -0.1453 0.2874 -0.2808 31717TIP3 H151725 10.303 5.762 1.066 -0.5730 -0.2191 -0.6833 31717TIP3 H251726 10.363 5.764 0.927 -0.9312 0.1768 -0.8349 31718TIP3 OH251727 8.615 2.536 3.073 -0.3101 -0.2378 -0.8024 31718TIP3 H151728 8.688 2.475 3.083 0.2367 0.4021 -0.8068 31718TIP3 H251729 8.649 2.619 3.107 -2.2135 -0.7083 2.7203 31719TIP3 OH251730 5.962 9.477 0.262 -1.0228 0.1199 -0.0695 31719TIP3 H151731 5.872 9.508 0.268 -0.1462 3.1864 -1.0216 31719TIP3 H251732 5.975 9.455 0.170 -0.5652 0.6166 -0.1335 31720TIP3 OH251733 8.722 7.770 10.493 0.0262 0.6082 -0.1438 31720TIP3 H151734 8.725 7.842 10.555 0.4618 -1.4608 2.4252 31720TIP3 H251735 8.806 7.774 10.447 1.3642 0.0833 2.0966 31721TIP3 OH251736 9.135 7.681 4.862 0.1629 0.0073 -0.0123 31721TIP3 H151737 9.203 7.748 4.860 0.1354 0.0557 0.5608 31721TIP3 H251738 9.146 7.633 4.779 2.4832 -1.5561 1.0977 31722TIP3 OH251739 7.814 4.694 3.069 0.2440 0.0165 -0.4619 31722TIP3 H151740 7.896 4.717 3.112 0.1780 2.8226 -1.6624 31722TIP3 H251741 7.746 4.726 3.128 0.0423 -0.4991 -0.4083 31723TIP3 OH251742 4.212 4.980 2.224 -0.5908 0.1508 0.0373 31723TIP3 H151743 4.303 4.959 2.208 -0.2196 -0.7453 2.8387 31723TIP3 H251744 4.211 5.076 2.234 -0.0632 0.2132 -0.4731 31724TIP3 OH251745 7.818 5.685 9.077 -0.2192 -0.7255 -0.0875 31724TIP3 H151746 7.736 5.649 9.044 -0.2706 -0.7280 0.0414 31724TIP3 H251747 7.834 5.763 9.024 0.7833 -1.8797 -1.5592 31725TIP3 OH251748 8.723 10.020 8.733 -0.5507 -0.4292 0.5807 31725TIP3 H151749 8.712 9.973 8.816 0.1813 -1.3795 0.1566 31725TIP3 H251750 8.744 10.109 8.759 -1.7549 -0.3607 1.4096 31726TIP3 OH251751 4.881 2.517 9.361 -0.8191 0.3693 0.3210 31726TIP3 H151752 4.838 2.563 9.433 -0.9245 0.6416 0.0874 31726TIP3 H251753 4.832 2.544 9.283 1.5082 3.0436 -0.3949 31727TIP3 OH251754 2.206 6.289 2.412 -0.0493 -0.0024 -0.1494 31727TIP3 H151755 2.214 6.200 2.447 -1.7210 0.4477 1.5117 31727TIP3 H251756 2.286 6.333 2.439 -0.3737 -0.2825 1.3218 31728TIP3 OH251757 3.628 8.355 11.085 0.3422 -0.8227 -0.4191 31728TIP3 H151758 3.665 8.271 11.059 1.6459 -0.4854 0.2463 31728TIP3 H251759 3.686 8.420 11.045 -1.0895 -0.2086 -1.5653 31729TIP3 OH251760 3.097 10.467 4.936 0.0944 0.3653 -0.2614 31729TIP3 H151761 3.164 10.462 5.005 1.8408 0.1885 -1.9068 31729TIP3 H251762 3.017 10.490 4.983 1.4058 1.1809 1.7103 31730TIP3 OH251763 7.646 7.959 13.276 -0.8069 0.5653 -0.5620 31730TIP3 H151764 7.641 7.904 13.198 -0.6604 -0.7876 0.3403 31730TIP3 H251765 7.734 7.995 13.275 0.5959 -2.4224 0.8122 31731TIP3 OH251766 3.528 3.589 0.987 -0.6508 0.3252 -0.0210 31731TIP3 H151767 3.456 3.574 1.048 -0.6776 0.7648 0.0575 31731TIP3 H251768 3.541 3.505 0.944 -0.0044 -0.2574 1.2488 31732TIP3 OH251769 2.074 7.557 1.474 -0.4883 0.1973 -0.1257 31732TIP3 H151770 2.165 7.587 1.472 -0.2827 -0.3256 0.7924 31732TIP3 H251771 2.076 7.479 1.530 -1.2082 -0.8307 -1.4619 31733TIP3 OH251772 9.501 1.387 12.513 -0.8521 0.2913 -0.1227 31733TIP3 H151773 9.564 1.318 12.534 -2.0240 -0.1084 2.5206 31733TIP3 H251774 9.417 1.353 12.544 -1.4632 2.8658 1.3393 31734TIP3 OH251775 2.698 10.056 12.735 -0.0913 0.0728 0.1272 31734TIP3 H151776 2.773 10.032 12.788 1.5916 -0.7195 -2.4066 31734TIP3 H251777 2.669 10.140 12.770 1.2650 -0.1447 1.8655 31735TIP3 OH251778 8.182 9.550 9.756 -0.0119 -0.6047 0.7668 31735TIP3 H151779 8.266 9.531 9.715 -1.7210 -0.3263 -3.3573 31735TIP3 H251780 8.144 9.464 9.773 0.1636 -0.7512 0.4354 31736TIP3 OH251781 3.825 6.271 0.599 0.7485 -0.9801 -0.2639 31736TIP3 H151782 3.822 6.366 0.586 0.7532 -1.0995 -1.1629 31736TIP3 H251783 3.734 6.243 0.595 0.8783 -1.2376 -1.7848 31737TIP3 OH251784 1.309 7.702 1.310 -0.3896 -0.2406 -0.0257 31737TIP3 H151785 1.275 7.674 1.395 -0.6104 -2.6362 -0.8529 31737TIP3 H251786 1.347 7.624 1.272 0.4182 0.9695 -1.8306 31738TIP3 OH251787 0.862 5.983 2.160 0.0786 -0.3403 -0.2314 31738TIP3 H151788 0.800 6.006 2.229 -0.3177 -0.0178 -0.6827 31738TIP3 H251789 0.818 5.912 2.112 -0.7580 1.0481 -1.6218 31739TIP3 OH251790 10.727 1.402 11.231 0.0593 0.4310 -0.5246 31739TIP3 H151791 10.754 1.387 11.140 -0.0108 -0.6996 -0.3685 31739TIP3 H251792 10.638 1.436 11.223 0.9528 2.9082 -0.9754 31740TIP3 OH251793 4.745 0.705 11.140 0.0689 0.3697 -0.2181 31740TIP3 H151794 4.831 0.744 11.130 0.7053 -1.1930 -1.1707 31740TIP3 H251795 4.761 0.622 11.185 -0.9687 0.2268 -0.0885 31741TIP3 OH251796 9.993 2.509 12.369 0.4050 -0.0628 0.2453 31741TIP3 H151797 10.002 2.600 12.397 -0.0182 -0.5156 1.9516 31741TIP3 H251798 10.038 2.458 12.436 -1.5066 -1.2556 0.7252 31742TIP3 OH251799 7.638 4.227 0.726 0.3739 -0.1672 0.4117 31742TIP3 H151800 7.622 4.308 0.678 0.5127 -0.7194 -0.5944 31742TIP3 H251801 7.635 4.253 0.819 2.0919 1.3237 0.1235 31743TIP3 OH251802 7.774 11.037 11.314 -0.0212 -0.2430 -0.3129 31743TIP3 H151803 7.841 11.038 11.383 -1.8747 -1.8147 1.6293 31743TIP3 H251804 7.747 11.129 11.306 0.3255 -0.0103 0.9502 31744TIP3 OH251805 5.393 6.829 3.886 0.2855 0.5074 0.1997 31744TIP3 H151806 5.328 6.896 3.908 -1.4522 -0.3995 -1.7385 31744TIP3 H251807 5.461 6.837 3.953 -0.7387 2.9858 1.0457 31745TIP3 OH251808 8.281 1.012 1.844 -0.5033 -0.4663 0.0442 31745TIP3 H151809 8.249 0.963 1.768 0.7674 -1.3996 0.0911 31745TIP3 H251810 8.366 1.046 1.818 -1.3776 1.8507 -0.0114 31746TIP3 OH251811 10.666 3.975 1.009 -0.5239 0.0925 0.2307 31746TIP3 H151812 10.672 4.069 1.025 -1.2090 -0.3138 3.6948 31746TIP3 H251813 10.757 3.947 0.999 -0.1271 0.8735 1.4107 31747TIP3 OH251814 2.886 7.513 12.643 0.6036 -0.5465 -0.8257 31747TIP3 H151815 2.829 7.465 12.583 1.9583 -1.8372 -1.1284 31747TIP3 H251816 2.881 7.604 12.614 -2.1965 -0.3878 -0.0923 31748TIP3 OH251817 6.296 11.370 3.108 -0.1833 -0.0253 0.2261 31748TIP3 H151818 6.386 11.392 3.084 -0.0707 -1.1725 -0.4794 31748TIP3 H251819 6.295 11.274 3.111 -1.2854 -0.0112 0.6034 31749TIP3 OH251820 5.634 7.085 2.446 0.0934 -0.5839 -0.6036 31749TIP3 H151821 5.565 7.148 2.467 2.3313 1.7185 0.5089 31749TIP3 H251822 5.619 7.012 2.506 -0.4204 0.6349 0.8114 31750TIP3 OH251823 8.118 0.531 4.343 0.0463 0.3658 -0.5572 31750TIP3 H151824 8.090 0.548 4.253 -0.7714 1.2616 -0.1570 31750TIP3 H251825 8.202 0.576 4.351 1.2473 -1.5953 -1.5083 31751TIP3 OH251826 8.834 8.519 9.023 0.4508 -0.7282 -0.0205 31751TIP3 H151827 8.925 8.548 9.014 0.2663 0.0713 0.5433 31751TIP3 H251828 8.789 8.595 9.059 -0.6649 -0.7410 -1.2966 31752TIP3 OH251829 10.488 3.169 12.131 0.4781 0.0134 0.2157 31752TIP3 H151830 10.436 3.187 12.209 -0.1713 1.2086 -0.4656 31752TIP3 H251831 10.467 3.079 12.108 -2.0590 0.7215 -0.5614 31753TIP3 OH251832 10.077 3.569 13.472 -0.3848 0.3768 0.2624 31753TIP3 H151833 10.171 3.585 13.482 -0.1922 -0.1728 -0.5953 31753TIP3 H251834 10.071 3.477 13.447 -1.2827 -0.1317 2.1350 31754TIP3 OH251835 8.951 0.378 9.071 0.0963 0.3564 -0.0831 31754TIP3 H151836 9.019 0.344 9.013 -2.7251 0.1180 -3.5716 31754TIP3 H251837 8.955 0.473 9.059 0.3769 0.4137 0.4343 31755TIP3 OH251838 8.893 9.691 13.175 -0.0981 -0.5669 0.0830 31755TIP3 H151839 8.976 9.716 13.218 0.8619 0.1773 -2.0663 31755TIP3 H251840 8.884 9.598 13.193 0.9915 -0.5700 0.7222 31756TIP3 OH251841 8.282 6.628 2.927 0.2103 0.6219 0.0530 31756TIP3 H151842 8.219 6.588 2.866 0.7917 0.4908 -0.4773 31756TIP3 H251843 8.229 6.662 2.998 -0.2556 -2.1950 1.1736 31757TIP3 OH251844 5.505 4.853 0.656 0.2744 0.0222 0.5777 31757TIP3 H151845 5.531 4.814 0.739 0.3858 0.3839 0.7146 31757TIP3 H251846 5.523 4.947 0.666 -1.0191 0.2862 0.6546 31758TIP3 OH251847 7.804 7.084 2.669 -0.5204 0.1553 0.0343 31758TIP3 H151848 7.775 7.073 2.579 0.8033 0.0353 -0.3922 31758TIP3 H251849 7.816 7.178 2.680 1.1506 0.0406 -0.5359 31759TIP3 OH251850 2.935 1.638 9.781 0.1604 -0.1027 -0.0303 31759TIP3 H151851 2.959 1.729 9.798 0.1728 -0.0279 -0.4331 31759TIP3 H251852 2.938 1.630 9.686 0.4204 -0.5964 0.0166 31760TIP3 OH251853 7.054 9.210 2.245 -0.0005 -0.2845 -0.1692 31760TIP3 H151854 7.100 9.132 2.213 -0.6704 -0.8062 0.0985 31760TIP3 H251855 7.108 9.283 2.216 0.7757 -0.8565 -0.2201 31761TIP3 OH251856 2.741 11.225 2.156 -0.1042 -0.5051 -0.1983 31761TIP3 H151857 2.737 11.297 2.219 -1.2802 0.0662 -0.8821 31761TIP3 H251858 2.672 11.165 2.183 0.3059 -0.9537 -0.1352 31762TIP3 OH251859 9.617 0.765 0.632 0.1501 -0.5688 -0.2241 31762TIP3 H151860 9.618 0.760 0.536 -0.4990 1.6126 -0.4004 31762TIP3 H251861 9.710 0.771 0.656 0.3884 -2.1354 -0.5827 31763TIP3 OH251862 10.647 9.834 2.685 -0.8354 1.0869 -0.2646 31763TIP3 H151863 10.718 9.880 2.641 -0.2366 1.7493 1.2938 31763TIP3 H251864 10.602 9.902 2.735 -1.0728 0.2809 0.6548 31764TIP3 OH251865 9.502 7.555 13.613 0.1567 0.1065 0.3693 31764TIP3 H151866 9.449 7.563 13.534 0.7324 -0.1271 -0.0509 31764TIP3 H251867 9.554 7.636 13.614 -0.6257 0.6216 1.1078 31765TIP3 OH251868 1.465 2.104 4.613 -0.5263 0.2154 0.4988 31765TIP3 H151869 1.471 2.187 4.660 -2.0860 0.5070 0.2548 31765TIP3 H251870 1.551 2.092 4.574 0.0075 1.2520 1.2917 31766TIP3 OH251871 9.968 10.898 2.370 0.1171 -0.4813 -0.3802 31766TIP3 H151872 9.946 10.819 2.321 0.0477 -0.1563 -0.8870 31766TIP3 H251873 10.034 10.870 2.434 -1.2583 -1.3383 0.7188 31767TIP3 OH251874 6.233 8.116 3.755 -0.5474 0.9066 -0.1026 31767TIP3 H151875 6.271 8.164 3.681 0.1138 -1.1335 -1.1702 31767TIP3 H251876 6.308 8.074 3.797 -1.1984 -0.0948 0.0889 31768TIP3 OH251877 1.485 5.103 4.353 0.2430 -0.3353 -0.0364 31768TIP3 H151878 1.481 5.015 4.315 -0.1241 0.8291 -2.9187 31768TIP3 H251879 1.398 5.115 4.393 0.6141 -1.5637 1.2349 31769TIP3 OH251880 6.787 8.201 3.091 -0.6947 0.1684 -0.2769 31769TIP3 H151881 6.822 8.146 3.022 -0.1570 0.7341 -0.4597 31769TIP3 H251882 6.698 8.222 3.062 0.6390 3.3781 -2.6689 31770TIP3 OH251883 7.616 4.893 9.948 -0.3704 0.1457 -0.3628 31770TIP3 H151884 7.598 4.982 9.917 0.5121 1.1107 1.6613 31770TIP3 H251885 7.535 4.845 9.931 -1.5882 1.8756 0.2536 31771TIP3 OH251886 11.504 7.780 11.335 0.9432 0.4861 -0.3716 31771TIP3 H151887 11.599 7.783 11.345 0.9647 -2.2492 1.2349 31771TIP3 H251888 11.485 7.688 11.317 -1.4716 0.7006 0.7169 31772TIP3 OH251889 4.358 4.446 0.739 -0.2498 0.2154 0.2004 31772TIP3 H151890 4.335 4.512 0.804 0.5633 0.4969 0.2059 31772TIP3 H251891 4.450 4.427 0.755 0.5982 1.8529 -2.2303 31773TIP3 OH251892 5.914 4.988 1.138 -0.3335 0.0548 0.0038 31773TIP3 H151893 5.998 4.996 1.184 -1.1803 -0.3822 1.7240 31773TIP3 H251894 5.936 4.950 1.054 1.2249 0.2035 0.3140 31774TIP3 OH251895 11.406 11.320 4.263 0.0559 -0.5988 0.2461 31774TIP3 H151896 11.397 11.378 4.187 0.4985 -2.3398 -1.2057 31774TIP3 H251897 11.335 11.256 4.252 0.3209 -1.0596 1.1400 31775TIP3 OH251898 7.171 7.440 4.393 -0.8717 -0.0246 0.3867 31775TIP3 H151899 7.169 7.450 4.298 0.4245 0.2123 0.3662 31775TIP3 H251900 7.253 7.393 4.411 -1.5850 -0.9653 1.3132 31776TIP3 OH251901 5.750 0.739 13.329 -0.3438 -0.0446 0.4299 31776TIP3 H151902 5.676 0.748 13.269 -0.3977 0.8692 0.6268 31776TIP3 H251903 5.715 0.765 13.414 0.4391 1.3233 0.3594 31777TIP3 OH251904 6.505 9.207 0.142 0.0349 0.5131 0.0403 31777TIP3 H151905 6.520 9.215 0.236 -1.1008 1.3386 0.1772 31777TIP3 H251906 6.559 9.133 0.114 0.8953 0.6847 1.2153 31778TIP3 OH251907 7.479 2.810 1.032 0.1428 0.4400 0.3278 31778TIP3 H151908 7.419 2.884 1.024 1.3520 1.6789 2.1382 31778TIP3 H251909 7.422 2.733 1.031 -1.3205 1.4817 0.4273 31779TIP3 OH251910 2.823 6.373 0.261 -0.2170 -0.0459 -0.6591 31779TIP3 H151911 2.797 6.292 0.304 -0.7858 -0.4288 -1.7038 31779TIP3 H251912 2.845 6.432 0.333 -0.7041 -0.8202 0.1396 31780TIP3 OH251913 8.457 9.866 10.508 0.0179 -0.2806 -0.1482 31780TIP3 H151914 8.408 9.948 10.511 -0.6748 -0.7139 1.9276 31780TIP3 H251915 8.395 9.801 10.541 0.7491 -1.5544 -1.1979 31781TIP3 OH251916 7.888 0.231 10.448 0.3606 -0.3228 0.6689 31781TIP3 H151917 7.827 0.301 10.425 0.4073 -0.3807 0.3617 31781TIP3 H251918 7.883 0.224 10.543 0.1780 -0.0639 0.6772 31782TIP3 OH251919 2.626 5.311 12.931 -0.3008 0.4075 0.3389 31782TIP3 H151920 2.692 5.243 12.913 -1.9360 -1.3642 0.7188 31782TIP3 H251921 2.677 5.392 12.937 1.6760 -0.6706 -0.6828 31783TIP3 OH251922 9.310 7.739 3.888 -0.2628 0.0438 -0.1282 31783TIP3 H151923 9.276 7.726 3.976 -2.0074 0.8803 -0.6358 31783TIP3 H251924 9.241 7.788 3.843 0.5794 -0.3904 -1.9624 31784TIP3 OH251925 10.489 10.614 9.882 -0.6866 0.4545 0.1247 31784TIP3 H151926 10.471 10.525 9.913 2.3827 -1.5274 -3.0161 31784TIP3 H251927 10.565 10.642 9.932 0.8118 -0.4555 -1.5263 31785TIP3 OH251928 9.757 6.967 13.549 -0.4756 -0.5495 -0.8299 31785TIP3 H151929 9.744 6.961 13.643 0.1544 -2.6091 -0.8275 31785TIP3 H251930 9.674 6.939 13.511 -1.1488 1.4493 -0.9403 31786TIP3 OH251931 9.239 2.811 10.139 0.0108 0.5734 -0.1163 31786TIP3 H151932 9.263 2.843 10.226 0.8711 -1.3040 0.3744 31786TIP3 H251933 9.181 2.879 10.104 0.9560 2.1471 1.2517 31787TIP3 OH251934 1.073 11.495 11.568 0.2438 0.5222 -0.9777 31787TIP3 H151935 1.135 11.464 11.633 -0.6769 -0.1927 -0.4309 31787TIP3 H251936 1.057 11.587 11.592 0.4623 0.4727 -0.6419 31788TIP3 OH251937 5.107 9.433 9.930 0.5730 -0.1987 0.0653 31788TIP3 H151938 5.098 9.346 9.891 -1.6897 -0.0644 0.1599 31788TIP3 H251939 5.033 9.441 9.989 2.3521 0.7141 2.3184 31789TIP3 OH251940 5.396 7.219 4.618 -0.4559 0.0713 0.2348 31789TIP3 H151941 5.478 7.208 4.571 -1.0173 -3.1872 -0.2109 31789TIP3 H251942 5.418 7.204 4.709 -0.2555 1.2002 0.3850 31790TIP3 OH251943 5.160 2.923 1.095 -0.1589 -1.0223 -0.0384 31790TIP3 H151944 5.202 2.971 1.166 0.5437 -2.4308 0.5426 31790TIP3 H251945 5.232 2.889 1.042 -0.6224 -1.5629 -0.3411 31791TIP3 OH251946 5.065 9.732 10.531 0.1277 -0.4463 0.2370 31791TIP3 H151947 5.026 9.818 10.513 0.4556 -0.1824 0.7856 31791TIP3 H251948 4.991 9.671 10.527 -0.3072 0.0140 0.9696 31792TIP3 OH251949 5.639 0.245 10.924 0.1240 0.2979 -0.4638 31792TIP3 H151950 5.617 0.259 11.016 -1.4500 -2.5582 -0.3045 31792TIP3 H251951 5.724 0.202 10.926 -0.8941 -1.8286 -0.1109 31793TIP3 OH251952 0.449 2.243 10.844 -0.0652 -0.3943 0.4969 31793TIP3 H151953 0.357 2.215 10.840 -0.2557 0.3784 -2.1285 31793TIP3 H251954 0.498 2.172 10.803 0.2652 0.0833 0.0627 31794TIP3 OH251955 0.091 4.673 2.248 -0.4987 -0.2556 -0.0756 31794TIP3 H151956 0.077 4.755 2.199 0.7138 -0.9970 -1.7829 31794TIP3 H251957 0.170 4.690 2.300 -0.6889 -0.0989 0.1651 31795TIP3 OH251958 7.306 4.355 4.474 0.0082 0.4067 -0.2901 31795TIP3 H151959 7.240 4.411 4.515 0.4830 1.8093 -1.3576 31795TIP3 H251960 7.260 4.311 4.403 0.0993 1.0600 -0.7645 31796TIP3 OH251961 7.478 6.032 3.799 -0.3286 0.3603 -0.5565 31796TIP3 H151962 7.471 6.045 3.894 0.8009 -1.1014 -0.2381 31796TIP3 H251963 7.406 6.084 3.763 -0.5608 1.2528 1.0624 31797TIP3 OH251964 8.763 4.749 12.505 0.2406 0.3612 -0.5727 31797TIP3 H151965 8.746 4.748 12.599 0.5496 0.5520 -0.5116 31797TIP3 H251966 8.749 4.658 12.477 0.2437 0.2840 -0.3266 31798TIP3 OH251967 7.323 6.390 12.881 -0.1769 0.1946 0.1947 31798TIP3 H151968 7.338 6.465 12.823 1.0746 0.5971 1.0056 31798TIP3 H251969 7.246 6.346 12.843 0.9937 0.0307 -2.1669 31799TIP3 OH251970 11.296 8.753 13.081 -0.3998 -0.2209 0.2975 31799TIP3 H151971 11.365 8.808 13.044 2.1932 -3.4901 -0.1963 31799TIP3 H251972 11.296 8.774 13.174 -1.1916 2.2348 -0.2042 31800TIP3 OH251973 0.937 0.535 11.542 -0.0511 -0.3008 0.0695 31800TIP3 H151974 0.956 0.517 11.450 -0.4403 -1.5535 0.2161 31800TIP3 H251975 0.856 0.586 11.540 -1.0430 -1.8170 -0.2452 31801TIP3 OH251976 7.333 10.913 2.802 0.0308 0.1167 -0.6326 31801TIP3 H151977 7.309 10.997 2.842 -3.9743 -1.9259 1.9257 31801TIP3 H251978 7.424 10.898 2.829 -0.1098 2.3066 1.3379 31802TIP3 OH251979 3.619 9.607 4.130 -1.2298 -0.0356 -0.4117 31802TIP3 H151980 3.684 9.552 4.174 0.9107 1.9141 -0.9359 31802TIP3 H251981 3.663 9.636 4.050 -2.0651 2.6872 0.0019 31803TIP3 OH251982 1.884 5.510 1.947 -0.5710 0.3181 0.3144 31803TIP3 H151983 1.896 5.566 2.024 0.2529 0.3900 0.1450 31803TIP3 H251984 1.902 5.421 1.978 -1.1427 0.2361 0.4128 31804TIP3 OH251985 11.511 5.299 1.697 -0.1579 0.1140 0.6537 31804TIP3 H151986 11.488 5.343 1.779 2.2348 3.8982 -0.4490 31804TIP3 H251987 11.566 5.225 1.725 -0.8045 0.2528 2.4774 31805TIP3 OH251988 7.923 9.132 3.409 -0.6484 -0.2141 0.0695 31805TIP3 H151989 7.894 9.192 3.340 -1.8044 -2.0545 -1.1501 31805TIP3 H251990 7.897 9.175 3.491 -0.9618 1.1685 -0.7154 31806TIP3 OH251991 8.872 6.244 4.180 0.0555 -0.2944 0.2041 31806TIP3 H151992 8.958 6.278 4.202 -0.2338 1.7059 -1.4268 31806TIP3 H251993 8.819 6.322 4.161 -0.5973 -1.4779 -4.0230 31807TIP3 OH251994 9.859 6.618 0.864 0.2793 -0.1363 -0.5150 31807TIP3 H151995 9.772 6.655 0.871 0.4564 0.7309 -2.2617 31807TIP3 H251996 9.870 6.600 0.770 0.9651 -2.8145 -0.0249 31808TIP3 OH251997 3.157 11.557 11.639 -0.3550 0.8776 -0.4091 31808TIP3 H151998 3.141 11.462 11.635 -1.0970 1.0003 -0.5860 31808TIP3 H251999 3.233 11.566 11.696 -0.8435 0.2272 0.3749 31809TIP3 OH252000 7.750 9.137 13.001 -0.1201 0.3835 -0.3640 31809TIP3 H152001 7.828 9.192 12.993 1.0072 -0.9710 0.7175 31809TIP3 H252002 7.735 9.104 12.913 -0.2822 1.6900 -0.8463 31810TIP3 OH252003 1.141 0.251 1.598 0.1287 -0.0449 0.2468 31810TIP3 H152004 1.134 0.170 1.548 0.2037 0.7828 -1.1677 31810TIP3 H252005 1.078 0.242 1.669 -1.6574 -0.3414 -1.3253 31811TIP3 OH252006 3.011 7.802 0.655 0.0601 -0.3170 0.1115 31811TIP3 H152007 3.002 7.835 0.745 -0.1949 1.5444 -0.5571 31811TIP3 H252008 3.105 7.803 0.639 0.0276 0.7112 -0.0942 31812TIP3 OH252009 1.994 3.715 2.412 0.3907 -0.6319 0.0982 31812TIP3 H152010 2.089 3.707 2.424 0.5115 -0.2966 -0.6323 31812TIP3 H252011 1.967 3.630 2.377 0.2334 -1.1445 1.3959 31813TIP3 OH252012 10.144 11.130 3.333 -0.0243 -0.6477 -0.0164 31813TIP3 H152013 10.077 11.134 3.265 -0.7463 -0.9350 0.6751 31813TIP3 H252014 10.190 11.048 3.316 0.4097 -0.2785 -0.7103 31814TIP3 OH252015 8.128 5.190 9.466 -0.2765 -0.6034 -0.6111 31814TIP3 H152016 8.206 5.137 9.480 -0.0777 -0.1886 -0.1607 31814TIP3 H252017 8.091 5.203 9.553 -0.7160 -0.5952 -0.7945 31815TIP3 OH252018 0.214 6.548 12.035 -0.0407 0.1116 0.6903 31815TIP3 H152019 0.254 6.465 12.062 -0.4938 -0.2189 0.3739 31815TIP3 H252020 0.266 6.615 12.078 -0.7616 -0.3822 2.4228 31816TIP3 OH252021 2.269 0.849 2.145 0.3293 -0.5521 0.5714 31816TIP3 H152022 2.180 0.821 2.126 0.2350 -0.6002 1.0602 31816TIP3 H252023 2.258 0.931 2.194 0.5453 -0.6380 0.7656 31817TIP3 OH252024 4.405 11.203 4.696 -0.0902 -0.1749 -0.9642 31817TIP3 H152025 4.342 11.137 4.728 -0.1224 0.2478 -0.1337 31817TIP3 H252026 4.363 11.287 4.715 -0.4612 0.1034 -2.8401 31818TIP3 OH252027 8.364 2.496 12.575 0.3221 -0.3856 -0.3238 31818TIP3 H152028 8.388 2.582 12.610 -1.7866 0.0999 0.0599 31818TIP3 H252029 8.411 2.490 12.492 1.4393 0.5932 0.2009 31819TIP3 OH252030 1.575 4.012 0.873 0.0147 -0.8481 -0.8464 31819TIP3 H152031 1.669 4.024 0.871 0.0926 -0.7833 1.4854 31819TIP3 H252032 1.560 3.931 0.824 1.6200 -2.4989 1.2599 31820TIP3 OH252033 11.645 10.760 11.165 -0.0376 -0.6138 0.1637 31820TIP3 H152034 11.653 10.718 11.079 -1.6527 -1.7188 0.5162 31820TIP3 H252035 11.557 10.738 11.194 0.9035 -1.3970 2.6858 31821TIP3 OH252036 10.970 4.426 3.658 0.5167 0.5375 0.2105 31821TIP3 H152037 10.959 4.351 3.717 -0.2714 0.2280 -0.3177 31821TIP3 H252038 10.926 4.498 3.704 0.8468 0.5683 0.4891 31822TIP3 OH252039 4.426 0.162 3.911 0.2656 -0.2526 0.3999 31822TIP3 H152040 4.336 0.150 3.881 0.0330 -1.1781 1.4014 31822TIP3 H252041 4.480 0.144 3.834 -0.3985 2.0452 -0.7158 31823TIP3 OH252042 5.234 2.736 13.222 -0.5444 -0.1903 0.4655 31823TIP3 H152043 5.324 2.744 13.189 -0.6265 -1.0197 0.0247 31823TIP3 H252044 5.182 2.714 13.145 -1.1380 0.3438 0.7132 31824TIP3 OH252045 11.111 1.797 13.164 0.4740 -0.6065 -0.2930 31824TIP3 H152046 11.137 1.769 13.252 -0.0861 0.7758 0.3401 31824TIP3 H252047 11.114 1.717 13.112 1.7746 -1.2818 0.7384 31825TIP3 OH252048 3.191 1.929 10.869 -0.1055 0.3384 0.3949 31825TIP3 H152049 3.225 2.016 10.889 0.3437 0.1345 0.5339 31825TIP3 H252050 3.123 1.945 10.804 -0.7961 0.9016 1.2260 31826TIP3 OH252051 4.488 1.127 9.099 -0.0011 -0.5497 -0.3288 31826TIP3 H152052 4.485 1.090 9.011 1.1529 0.4715 -0.8267 31826TIP3 H252053 4.581 1.144 9.115 -0.2448 -0.2579 0.8934 31827TIP3 OH252054 5.743 10.102 13.245 -0.1880 0.4914 0.2541 31827TIP3 H152055 5.740 10.029 13.307 0.2818 -0.2113 -0.5224 31827TIP3 H252056 5.782 10.064 13.166 -0.3668 1.4771 -0.3205 31828TIP3 OH252057 6.984 11.387 0.738 -0.5374 -0.0441 -0.4845 31828TIP3 H152058 7.024 11.312 0.694 -2.6503 -0.9909 -0.9200 31828TIP3 H252059 6.998 11.460 0.678 0.0366 -0.4738 -0.8803 31829TIP3 OH252060 10.763 3.451 2.711 0.1282 -0.0684 0.4547 31829TIP3 H152061 10.709 3.459 2.790 -0.7293 1.4200 -0.2406 31829TIP3 H252062 10.748 3.362 2.681 -0.9467 -0.0918 0.9862 31830TIP3 OH252063 7.482 9.356 1.892 1.0630 -0.0889 0.4529 31830TIP3 H152064 7.475 9.306 1.973 0.5376 -0.4970 0.1601 31830TIP3 H252065 7.392 9.377 1.869 1.2238 0.2037 0.0822 31831TIP3 OH252066 4.827 8.459 0.452 -0.1286 -0.3320 0.4923 31831TIP3 H152067 4.893 8.513 0.408 1.5011 -0.2045 2.9031 31831TIP3 H252068 4.875 8.382 0.483 -1.1802 -0.4421 1.9676 31832TIP3 OH252069 11.318 4.905 4.504 -0.3604 0.1103 -0.1213 31832TIP3 H152070 11.235 4.885 4.548 -2.1116 2.2741 -2.1898 31832TIP3 H252071 11.317 4.851 4.425 0.2879 0.0227 -0.0715 31833TIP3 OH252072 9.451 10.205 12.600 0.1392 0.2650 0.9641 31833TIP3 H152073 9.413 10.117 12.606 0.6340 -0.0303 -0.0045 31833TIP3 H252074 9.375 10.262 12.584 -0.1812 0.0245 1.5819 31834TIP3 OH252075 9.957 0.845 10.418 0.3602 -0.4366 -0.0477 31834TIP3 H152076 9.896 0.806 10.481 0.0716 -0.2903 -0.2290 31834TIP3 H252077 9.970 0.777 10.352 -1.4398 0.2897 -1.2519 31835TIP3 OH252078 1.331 6.648 2.021 0.1055 -0.2245 -0.3755 31835TIP3 H152079 1.236 6.640 2.034 -0.1319 0.9485 -1.1611 31835TIP3 H252080 1.351 6.588 1.950 -0.4238 0.9218 -1.5447 31836TIP3 OH252081 0.168 10.703 1.301 0.2340 0.3721 0.3191 31836TIP3 H152082 0.195 10.651 1.376 2.7058 0.9737 -0.0783 31836TIP3 H252083 0.075 10.683 1.291 -0.4421 0.8789 4.0144 31837TIP3 OH252084 7.363 5.919 2.455 0.2923 0.7713 -0.5108 31837TIP3 H152085 7.325 5.951 2.373 2.7498 -0.0472 -2.0849 31837TIP3 H252086 7.409 5.839 2.430 -0.5351 -0.6492 2.1093 31838TIP3 OH252087 9.501 9.941 4.392 0.1346 -0.0959 1.0258 31838TIP3 H152088 9.507 9.860 4.444 1.9626 -0.4830 0.3061 31838TIP3 H252089 9.441 9.919 4.321 0.4161 -0.7735 0.9800 31839TIP3 OH252090 4.536 7.278 3.830 0.0894 0.1812 -0.1291 31839TIP3 H152091 4.442 7.272 3.812 -0.1599 1.5607 0.5618 31839TIP3 H252092 4.577 7.263 3.745 -0.6701 -1.8619 -0.1890 31840TIP3 OH252093 10.224 4.777 12.286 -0.1676 -0.4276 0.3897 31840TIP3 H152094 10.235 4.872 12.291 0.0653 -0.4190 -0.1678 31840TIP3 H252095 10.240 4.756 12.194 -1.8284 -0.8178 0.1601 31841TIP3 OH252096 3.877 10.788 3.960 0.3550 -0.5288 0.0501 31841TIP3 H152097 3.867 10.696 3.984 0.7669 -0.3989 0.7431 31841TIP3 H252098 3.887 10.833 4.043 2.2458 -0.1188 -0.3537 31842TIP3 OH252099 10.101 1.190 13.137 0.5545 0.0170 0.1174 31842TIP3 H152100 10.183 1.161 13.098 -0.2757 -1.1504 -0.8178 31842TIP3 H252101 10.057 1.239 13.068 -0.3982 -1.0484 -0.0629 31843TIP3 OH252102 0.127 0.756 2.095 0.1781 -0.5244 -0.1783 31843TIP3 H152103 0.102 0.845 2.070 1.5829 -0.3153 -0.9764 31843TIP3 H252104 0.048 0.718 2.133 -0.4219 1.0938 0.2778 31844TIP3 OH252105 0.808 2.170 11.893 -0.1142 -0.6090 -0.0022 31844TIP3 H152106 0.757 2.105 11.844 -0.3889 -0.3235 -0.1018 31844TIP3 H252107 0.899 2.143 11.880 -0.0682 0.2870 -1.9363 31845TIP3 OH252108 0.028 5.463 4.732 -0.3232 -0.5140 -0.2196 31845TIP3 H152109 0.033 5.409 4.654 0.3357 -1.7598 0.6567 31845TIP3 H252110 -0.059 5.444 4.769 0.5975 -2.4558 1.0830 31846TIP3 OH252111 10.299 9.014 3.487 -0.6324 -0.1215 -0.6090 31846TIP3 H152112 10.383 8.968 3.486 -0.8926 -0.6578 0.2541 31846TIP3 H252113 10.254 8.977 3.563 -1.2903 0.8064 -0.5435 31847TIP3 OH252114 5.658 8.991 12.843 -0.1354 -0.2099 0.1399 31847TIP3 H152115 5.629 8.952 12.925 -1.5483 -0.0102 -0.2352 31847TIP3 H252116 5.738 8.944 12.821 -0.2543 -0.9153 1.1493 31848TIP3 OH252117 7.377 5.254 5.121 -0.1270 0.2982 0.1976 31848TIP3 H152118 7.294 5.207 5.118 -0.1253 0.3323 -0.7521 31848TIP3 H252119 7.359 5.331 5.175 0.9193 -2.6551 5.3785 31849TIP3 OH252120 4.212 1.821 13.017 -0.1803 0.1144 -0.5783 31849TIP3 H152121 4.187 1.746 13.071 -0.8378 0.4193 -0.4530 31849TIP3 H252122 4.291 1.855 13.059 0.6558 -1.0410 -1.1558 31850TIP3 OH252123 0.691 10.552 10.937 -0.0467 -0.6266 -0.1653 31850TIP3 H152124 0.751 10.499 10.989 -0.2565 -0.3228 0.3950 31850TIP3 H252125 0.604 10.531 10.971 -0.3006 -1.2846 -1.1680 31851TIP3 OH252126 3.927 10.035 10.319 -0.1345 -0.3176 0.3084 31851TIP3 H152127 3.941 10.074 10.233 -3.7547 0.6988 0.0018 31851TIP3 H252128 3.921 9.941 10.303 -0.0755 -0.1981 -0.4419 31852TIP3 OH252129 6.131 5.611 9.738 0.2760 -0.1195 0.4049 31852TIP3 H152130 6.149 5.700 9.770 0.0590 0.3488 -0.7286 31852TIP3 H252131 6.194 5.598 9.667 -0.2285 -0.5552 0.0294 31853TIP3 OH252132 0.265 1.119 3.599 -0.3956 -0.0632 0.0368 31853TIP3 H152133 0.280 1.131 3.505 0.0818 0.8798 0.2252 31853TIP3 H252134 0.337 1.167 3.641 -1.8417 1.4211 0.9149 31854TIP3 OH252135 6.840 1.288 13.344 0.0388 -0.3588 0.1753 31854TIP3 H152136 6.928 1.283 13.382 -0.3024 1.0705 1.2521 31854TIP3 H252137 6.789 1.223 13.392 0.4152 -0.9598 -0.2254 31855TIP3 OH252138 5.079 10.590 2.827 1.2112 -0.2832 -0.1973 31855TIP3 H152139 5.035 10.585 2.742 1.1560 0.7912 -0.2440 31855TIP3 H252140 5.131 10.510 2.832 0.3493 -0.8994 -0.7561 31856TIP3 OH252141 5.439 9.982 3.004 -0.2165 0.0507 0.1367 31856TIP3 H152142 5.504 9.929 3.050 -1.1009 -0.8541 0.3760 31856TIP3 H252143 5.413 9.929 2.929 -0.0035 0.8079 -0.4854 31857TIP3 OH252144 8.084 8.069 12.505 -0.3231 0.3521 0.6515 31857TIP3 H152145 8.042 8.139 12.456 -0.1816 1.0989 1.5725 31857TIP3 H252146 8.080 8.097 12.597 0.5434 -0.4092 0.9459 31858TIP3 OH252147 7.840 8.383 2.643 -0.4871 -1.1564 0.0188 31858TIP3 H152148 7.878 8.438 2.574 -2.7938 -2.8189 -2.8216 31858TIP3 H252149 7.888 8.408 2.722 -0.2300 3.6824 -1.3027 31859TIP3 OH252150 0.080 6.737 0.841 -0.8050 0.4688 0.2082 31859TIP3 H152151 -0.015 6.725 0.843 -1.3968 3.9245 1.6749 31859TIP3 H252152 0.110 6.684 0.768 -3.5135 -2.4380 0.9978 31860TIP3 OH252153 4.895 8.875 11.461 -0.5256 0.1667 0.2894 31860TIP3 H152154 4.896 8.833 11.375 -0.3115 -0.2761 0.5063 31860TIP3 H252155 4.808 8.914 11.467 -0.4517 0.4352 -0.2395 31861TIP3 OH252156 10.569 11.546 3.988 -0.2716 0.8232 0.5510 31861TIP3 H152157 10.538 11.633 4.012 -0.6483 0.8232 0.0710 31861TIP3 H252158 10.587 11.503 4.072 0.9104 1.7149 0.7732 31862TIP3 OH252159 5.877 6.136 10.373 -0.5433 -0.2752 -0.3915 31862TIP3 H152160 5.934 6.178 10.308 1.2419 1.4540 2.1266 31862TIP3 H252161 5.874 6.044 10.345 -0.3098 0.4648 -3.1596 31863TIP3 OH252162 3.202 2.159 0.316 0.5146 0.2181 -0.5240 31863TIP3 H152163 3.146 2.199 0.382 1.9028 -0.0453 0.8779 31863TIP3 H252164 3.178 2.203 0.234 0.1411 2.0168 0.4956 31864TIP3 OH252165 7.929 1.116 9.802 -0.6572 -0.4612 0.3516 31864TIP3 H152166 7.856 1.174 9.778 -0.3679 0.2963 1.2347 31864TIP3 H252167 7.984 1.113 9.724 -1.8376 -1.3919 -0.4802 31865TIP3 OH252168 7.395 9.939 10.899 0.4071 0.2848 0.1047 31865TIP3 H152169 7.423 9.899 10.981 -1.1371 -1.3159 -0.1009 31865TIP3 H252170 7.335 10.009 10.926 -0.1961 -0.3207 0.3559 31866TIP3 OH252171 6.019 0.181 3.691 -0.0333 0.1948 0.6033 31866TIP3 H152172 6.044 0.101 3.643 0.4346 0.3689 0.5529 31866TIP3 H252173 5.926 0.169 3.710 -0.2297 0.1215 -0.3500 31867TIP3 OH252174 4.824 0.221 4.103 0.4280 -0.1709 0.2858 31867TIP3 H152175 4.886 0.251 4.170 0.1557 0.0089 0.4573 31867TIP3 H252176 4.880 0.181 4.036 0.6658 -0.9533 0.9245 31868TIP3 OH252177 9.919 5.543 3.848 0.1834 -0.0699 0.0227 31868TIP3 H152178 9.887 5.600 3.779 0.8939 -1.1896 -1.2698 31868TIP3 H252179 10.014 5.551 3.845 0.3103 -1.4042 -0.2823 31869TIP3 OH252180 6.844 8.140 3.412 0.1785 0.8873 0.3808 31869TIP3 H152181 6.816 8.105 3.328 2.4527 0.2600 -0.1841 31869TIP3 H252182 6.764 8.144 3.464 -1.3151 1.3657 -1.7989 31870TIP3 OH252183 5.946 10.083 2.809 0.1039 -0.2511 -0.5179 31870TIP3 H152184 6.003 10.006 2.816 0.1397 -0.1560 0.3521 31870TIP3 H252185 6.005 10.158 2.817 0.2875 -0.0654 -2.8908 31871TIP3 OH252186 2.072 2.619 1.488 -0.2948 0.3766 -0.7281 31871TIP3 H152187 2.161 2.652 1.489 -0.0150 -0.3513 -0.9425 31871TIP3 H252188 2.048 2.614 1.395 -0.4978 0.4101 -0.6799 31872TIP3 OH252189 5.041 5.153 1.846 0.1358 -0.5606 -0.0278 31872TIP3 H152190 5.133 5.175 1.830 0.2062 -1.0539 -0.3015 31872TIP3 H252191 4.998 5.172 1.763 -0.2097 0.6720 0.3994 31873TIP3 OH252192 11.113 0.006 10.476 -0.3088 -0.5611 -0.4326 31873TIP3 H152193 11.154 -0.053 10.414 -0.6801 -1.0096 -0.2566 31873TIP3 H252194 11.061 0.066 10.422 0.1329 -0.3377 -0.6155 31874TIP3 OH252195 7.444 0.544 3.664 -0.0478 0.3042 -0.3128 31874TIP3 H152196 7.362 0.498 3.643 0.2254 -0.0059 -0.7127 31874TIP3 H252197 7.428 0.583 3.750 0.0091 -1.2564 0.4468 31875TIP3 OH252198 10.145 5.827 9.823 0.1921 -0.1906 0.1766 31875TIP3 H152199 10.142 5.923 9.829 -0.7913 -0.1044 -1.2243 31875TIP3 H252200 10.122 5.808 9.733 2.7541 -1.6710 -0.2827 31876TIP3 OH252201 9.228 4.025 1.927 0.1406 -0.3405 0.3109 31876TIP3 H152202 9.277 3.987 1.854 0.9446 -0.7195 1.0409 31876TIP3 H252203 9.182 4.100 1.887 0.7551 -0.3919 -0.5324 31877TIP3 OH252204 2.931 10.197 2.699 -0.3329 0.8471 0.1615 31877TIP3 H152205 3.016 10.155 2.688 -0.9248 0.1069 -1.9757 31877TIP3 H252206 2.875 10.130 2.738 -0.0458 1.2579 1.3354 31878TIP3 OH252207 9.572 8.804 1.797 0.1898 0.1694 -0.0624 31878TIP3 H152208 9.666 8.821 1.795 0.0649 1.2281 1.2145 31878TIP3 H252209 9.534 8.883 1.836 -1.1001 -0.7018 0.5322 31879TIP3 OH252210 1.095 -0.009 0.134 -0.3323 0.3279 -0.5812 31879TIP3 H152211 1.175 0.037 0.157 0.4199 -1.2888 0.1799 31879TIP3 H252212 1.096 -0.012 0.039 2.5258 -2.8849 -0.6360 31880TIP3 OH252213 6.100 6.610 3.113 0.8880 -0.2741 0.2097 31880TIP3 H152214 6.088 6.690 3.164 -0.0567 -1.0406 1.2315 31880TIP3 H252215 6.188 6.581 3.135 1.2013 0.4213 -0.0918 31881TIP3 OH252216 0.167 9.801 3.547 0.6058 0.3700 0.0914 31881TIP3 H152217 0.143 9.729 3.605 0.5427 -0.1371 -0.5556 31881TIP3 H252218 0.224 9.856 3.600 0.9096 -0.3240 0.5017 31882TIP3 OH252219 4.482 5.249 5.451 0.1805 -0.0104 0.9122 31882TIP3 H152220 4.549 5.201 5.402 -0.0650 1.2778 -0.8018 31882TIP3 H252221 4.525 5.273 5.533 1.7080 0.3699 0.0542 31883TIP3 OH252222 0.814 0.682 3.835 0.7731 -0.3841 -0.1581 31883TIP3 H152223 0.778 0.620 3.899 0.5895 0.5132 0.6364 31883TIP3 H252224 0.755 0.757 3.839 0.0686 -0.7589 -2.2707 31884TIP3 OH252225 4.208 7.353 11.969 -0.2590 0.4948 0.3103 31884TIP3 H152226 4.162 7.273 11.941 -1.2857 0.7517 1.1979 31884TIP3 H252227 4.289 7.320 12.009 -0.6842 -0.1173 0.6975 31885TIP3 OH252228 7.746 5.732 3.137 0.2156 0.8023 -0.1977 31885TIP3 H152229 7.666 5.779 3.163 0.3026 -0.0780 1.8522 31885TIP3 H252230 7.799 5.729 3.217 0.5294 -2.1063 -0.4120 31886TIP3 OH252231 4.428 7.186 3.529 -0.0612 0.2163 -0.6814 31886TIP3 H152232 4.416 7.278 3.550 -1.4534 -0.3960 1.5621 31886TIP3 H252233 4.521 7.177 3.510 0.5665 1.6928 1.3715 31887TIP3 OH252234 11.389 10.434 10.021 -0.6020 -0.1127 0.3967 31887TIP3 H152235 11.343 10.351 10.030 -0.3698 -0.1155 1.6290 31887TIP3 H252236 11.473 10.411 9.981 -1.4266 -0.1614 -1.4410 31888TIP3 OH252237 7.485 11.395 1.186 -0.8200 -0.1996 0.1930 31888TIP3 H152238 7.454 11.481 1.160 -0.9394 -0.3653 -0.2190 31888TIP3 H252239 7.579 11.397 1.168 -0.7361 0.0011 0.6232 31889TIP3 OH252240 3.557 4.342 4.134 0.0326 -0.0106 0.9985 31889TIP3 H152241 3.644 4.368 4.164 1.3902 -0.6399 -2.0099 31889TIP3 H252242 3.525 4.284 4.202 2.7905 -1.2315 1.4181 31890TIP3 OH252243 5.826 4.949 1.971 0.0107 0.4829 -0.3916 31890TIP3 H152244 5.764 4.992 2.030 0.5644 1.6967 -0.6471 31890TIP3 H252245 5.898 4.921 2.027 -0.5954 -0.6222 -0.1441 31891TIP3 OH252246 4.836 7.696 0.493 0.3796 0.6583 -0.0891 31891TIP3 H152247 4.803 7.701 0.582 1.2574 1.2154 0.2287 31891TIP3 H252248 4.759 7.706 0.437 0.0193 2.0397 0.6161 31892TIP3 OH252249 0.249 8.149 0.162 0.4821 0.4251 -0.1802 31892TIP3 H152250 0.214 8.223 0.112 -0.7927 -0.6385 -0.9089 31892TIP3 H252251 0.216 8.162 0.251 0.6683 0.9791 -0.1882 31893TIP3 OH252252 7.952 0.592 4.079 0.7274 -0.5502 0.3760 31893TIP3 H152253 7.870 0.606 4.032 0.7573 1.7637 0.8674 31893TIP3 H252254 8.008 0.665 4.052 2.0014 -1.1236 1.3469 31894TIP3 OH252255 6.491 9.067 2.689 0.7989 0.0964 -0.2229 31894TIP3 H152256 6.578 9.079 2.728 0.4458 2.1182 0.0687 31894TIP3 H252257 6.432 9.059 2.764 0.3112 2.5031 -0.2538 31895TIP3 OH252258 7.598 7.183 8.852 0.1873 0.2009 -0.3040 31895TIP3 H152259 7.504 7.163 8.848 0.4550 -0.9303 -2.5332 31895TIP3 H252260 7.632 7.125 8.920 -0.5523 -0.2135 -0.2749 31896TIP3 OH252261 1.281 3.359 0.240 0.0261 0.0934 -0.3560 31896TIP3 H152262 1.353 3.401 0.288 -0.7017 0.9725 -0.0211 31896TIP3 H252263 1.290 3.266 0.262 0.4512 0.3216 0.4885 31897TIP3 OH252264 6.487 0.787 8.855 0.3021 -1.1806 -0.2776 31897TIP3 H152265 6.573 0.825 8.836 1.4642 -2.7528 1.4345 31897TIP3 H252266 6.445 0.850 8.913 0.9090 -1.0452 0.0292 31898TIP3 OH252267 6.858 9.644 0.479 -0.1750 -0.0588 0.3144 31898TIP3 H152268 6.849 9.728 0.433 -0.0377 0.6280 1.5113 31898TIP3 H252269 6.856 9.578 0.409 2.0350 1.0420 -0.8965 31899TIP3 OH252270 8.700 5.273 1.540 -0.5830 -0.3566 -0.3063 31899TIP3 H152271 8.614 5.274 1.499 -0.8481 -0.8118 0.2385 31899TIP3 H252272 8.727 5.365 1.541 -0.1964 -0.3972 -2.2582 31900TIP3 OH252273 0.677 5.680 11.223 -0.0154 -0.9441 0.0608 31900TIP3 H152274 0.755 5.648 11.177 0.8246 0.4416 0.4457 31900TIP3 H252275 0.628 5.727 11.155 -1.1181 -2.7090 -0.4430 31901TIP3 OH252276 7.260 11.618 2.966 -0.0470 -0.2410 0.5114 31901TIP3 H152277 7.341 11.643 2.921 0.5429 -1.3351 0.9202 31901TIP3 H252278 7.281 11.533 3.006 -1.1249 -0.1203 1.3571 31902TIP3 OH252279 3.871 1.903 12.645 0.3772 -0.0042 -0.5155 31902TIP3 H152280 3.900 1.896 12.735 -0.4785 -0.2904 -0.2536 31902TIP3 H252281 3.911 1.829 12.600 -1.2823 -1.4059 0.2165 31903TIP3 OH252282 0.013 8.289 12.412 0.2487 -0.1731 -0.1301 31903TIP3 H152283 -0.012 8.269 12.322 0.2976 -2.7818 0.3417 31903TIP3 H252284 0.076 8.360 12.404 0.2525 -0.3411 -2.1586 31904TIP3 OH252285 10.355 10.803 3.492 -0.2984 0.6422 0.5055 31904TIP3 H152286 10.262 10.778 3.495 -0.4436 1.1680 0.6493 31904TIP3 H252287 10.363 10.858 3.415 0.5386 -1.7628 -1.2255 31905TIP3 OH252288 10.671 2.987 9.652 0.4049 0.0985 -0.9923 31905TIP3 H152289 10.739 3.040 9.694 0.2351 0.5505 -1.2872 31905TIP3 H252290 10.620 3.049 9.600 -0.8927 -0.0508 0.0457 31906TIP3 OH252291 5.678 8.320 1.471 0.2801 0.6534 0.4326 31906TIP3 H152292 5.729 8.400 1.476 -1.5599 1.9202 0.2058 31906TIP3 H252293 5.722 8.259 1.529 2.1693 1.5607 0.0229 31907TIP3 OH252294 3.483 11.488 11.730 0.3771 -0.3263 0.0707 31907TIP3 H152295 3.456 11.554 11.794 -0.6006 -0.9828 0.3566 31907TIP3 H252296 3.468 11.405 11.775 -0.7580 -0.8125 -1.1501 31908TIP3 OH252297 10.508 9.716 3.869 0.1725 0.1153 -0.9356 31908TIP3 H152298 10.499 9.785 3.935 -0.3761 -0.2456 -0.6127 31908TIP3 H252299 10.601 9.695 3.868 0.7551 2.4414 -2.7177 31909TIP3 OH252300 2.442 10.781 12.640 -0.4666 -0.6796 -0.4730 31909TIP3 H152301 2.355 10.822 12.640 -0.1903 -0.0875 -0.4053 31909TIP3 H252302 2.497 10.842 12.591 0.5897 0.4550 1.9725 31910TIP3 OH252303 8.811 7.208 3.257 0.1952 0.3034 -0.1155 31910TIP3 H152304 8.893 7.158 3.265 0.7672 0.3525 -3.7430 31910TIP3 H252305 8.744 7.148 3.288 1.3312 -0.7997 0.3226 31911TIP3 OH252306 11.562 11.439 3.189 -0.1225 -0.1472 0.0327 31911TIP3 H152307 11.557 11.421 3.283 0.3263 -1.1865 -0.1264 31911TIP3 H252308 11.508 11.371 3.149 0.6155 -0.4248 -0.5240 31912TIP3 OH252309 6.398 3.200 1.908 0.2255 0.7706 -0.0430 31912TIP3 H152310 6.440 3.243 1.833 0.1392 0.3138 -0.3559 31912TIP3 H252311 6.471 3.166 1.959 0.2599 0.3890 -0.3402 31913TIP3 OH252312 0.372 4.080 11.008 -0.4166 1.1528 0.2592 31913TIP3 H152313 0.278 4.065 11.001 -0.8744 3.1999 1.2692 31913TIP3 H252314 0.380 4.173 11.028 1.8659 1.1623 -0.4050 31914TIP3 OH252315 8.681 2.520 11.490 -0.1435 0.0129 0.0035 31914TIP3 H152316 8.627 2.454 11.447 0.5861 -0.2806 -0.4799 31914TIP3 H252317 8.746 2.544 11.424 2.3089 -1.9407 1.5529 31915TIP3 OH252318 7.826 11.269 0.873 -0.2382 -0.5255 0.4262 31915TIP3 H152319 7.844 11.197 0.813 -2.8457 -0.0183 -1.1103 31915TIP3 H252320 7.766 11.233 0.937 0.7887 -0.4630 1.4508 31916TIP3 OH252321 0.556 7.446 10.354 -0.1981 -0.5369 -0.2400 31916TIP3 H152322 0.649 7.449 10.332 -0.0198 0.7900 0.6179 31916TIP3 H252323 0.553 7.404 10.440 -0.2477 0.6517 0.3576 31917TIP3 OH252324 3.048 1.277 1.853 0.2710 0.5132 -0.0613 31917TIP3 H152325 3.029 1.218 1.781 0.6109 -0.4299 0.5956 31917TIP3 H252326 3.023 1.364 1.821 -2.1020 -0.2249 -0.3472 31918TIP3 OH252327 7.178 6.797 1.221 0.1166 0.4906 0.7783 31918TIP3 H152328 7.222 6.881 1.212 2.1360 -0.5887 0.1052 31918TIP3 H252329 7.085 6.819 1.231 0.6285 2.7798 0.8438 31919TIP3 OH252330 3.985 7.636 1.124 0.5587 -0.4398 0.0185 31919TIP3 H152331 3.953 7.704 1.183 2.0895 -0.0117 0.3884 31919TIP3 H252332 4.068 7.608 1.162 0.2682 -2.0655 -0.4827 31920TIP3 OH252333 7.367 9.156 10.921 -0.0955 -0.3264 -0.2778 31920TIP3 H152334 7.341 9.211 10.995 -2.4545 -2.7085 0.8356 31920TIP3 H252335 7.292 9.158 10.862 -0.1297 -2.0909 -0.3302 31921TIP3 OH252336 7.830 6.686 1.556 -0.1046 -0.0941 -0.6606 31921TIP3 H152337 7.866 6.649 1.636 0.6938 0.8618 -0.5498 31921TIP3 H252338 7.878 6.768 1.544 -2.5080 1.4717 -0.3082 31922TIP3 OH252339 8.705 3.428 0.644 0.2308 0.2457 -0.0831 31922TIP3 H152340 8.726 3.386 0.728 1.5679 1.4841 0.2327 31922TIP3 H252341 8.695 3.521 0.666 -0.7852 0.4007 -1.0884 31923TIP3 OH252342 8.792 7.664 12.808 0.9762 0.1543 0.2324 31923TIP3 H152343 8.820 7.725 12.877 -0.4108 1.4735 -0.3094 31923TIP3 H252344 8.733 7.715 12.753 1.6043 -1.0337 -1.6416 31924TIP3 OH252345 0.994 0.358 1.372 -0.3900 0.2800 0.3338 31924TIP3 H152346 1.005 0.450 1.349 1.9958 0.0370 0.2715 31924TIP3 H252347 1.063 0.340 1.435 1.6962 -2.3424 -2.3904 31925TIP3 OH252348 5.268 11.535 3.968 0.7191 -0.5290 -0.0379 31925TIP3 H152349 5.291 11.627 3.966 -3.8613 0.8597 -0.2737 31925TIP3 H252350 5.273 11.506 3.877 2.7113 -0.7933 0.1084 31926TIP3 OH252351 0.627 2.011 13.129 0.3074 0.0671 -0.2788 31926TIP3 H152352 0.609 2.071 13.202 0.4366 1.1155 -1.0941 31926TIP3 H252353 0.559 1.944 13.136 2.0521 -1.6260 2.6300 31927TIP3 OH252354 7.631 7.278 11.926 0.3375 0.0371 -0.6467 31927TIP3 H152355 7.721 7.302 11.948 0.4681 1.1741 -2.2949 31927TIP3 H252356 7.639 7.197 11.876 0.8785 2.0308 -4.0704 31928TIP3 OH252357 5.993 8.207 4.101 -0.5989 0.2005 0.0595 31928TIP3 H152358 5.932 8.220 4.029 -0.5984 -0.7314 -0.1182 31928TIP3 H252359 6.074 8.248 4.071 -0.6104 -0.1497 -0.4588 31929TIP3 OH252360 7.121 7.110 2.614 -0.4441 0.1362 -0.0603 31929TIP3 H152361 7.182 7.060 2.560 -0.3474 1.5836 -1.3461 31929TIP3 H252362 7.046 7.125 2.557 -3.2201 -3.5680 2.1477 31930TIP3 OH252363 8.637 0.694 0.089 0.1173 0.2106 -0.2808 31930TIP3 H152364 8.707 0.632 0.109 1.6101 1.0149 -2.6137 31930TIP3 H252365 8.575 0.644 0.037 -0.9668 -0.4214 1.5326 31931TIP3 OH252366 4.408 2.866 9.906 0.0501 0.1135 0.5129 31931TIP3 H152367 4.413 2.841 9.998 1.2790 -0.4188 0.3177 31931TIP3 H252368 4.498 2.863 9.875 -0.5170 -1.4297 -1.1695 31932TIP3 OH252369 10.743 1.622 3.762 0.0187 0.3898 1.0921 31932TIP3 H152370 10.728 1.596 3.852 2.9328 0.5554 1.7270 31932TIP3 H252371 10.793 1.550 3.724 -0.7893 0.5196 -0.2836 31933TIP3 OH252372 11.070 7.655 0.174 -0.2613 0.0580 0.0350 31933TIP3 H152373 11.147 7.686 0.222 0.0843 0.2668 -0.6357 31933TIP3 H252374 11.105 7.592 0.111 -0.7428 -0.4155 0.2359 31934TIP3 OH252375 2.419 7.373 4.106 -0.2036 -0.5800 -0.6302 31934TIP3 H152376 2.482 7.423 4.054 0.4481 1.6734 2.0709 31934TIP3 H252377 2.473 7.334 4.176 -1.5041 -0.2613 0.5885 31935TIP3 OH252378 2.727 11.218 10.667 -0.0809 -0.3449 -0.4928 31935TIP3 H152379 2.794 11.226 10.735 -0.3888 0.4876 -0.2769 31935TIP3 H252380 2.755 11.278 10.598 0.3505 -1.3552 -1.2186 31936TIP3 OH252381 2.717 10.586 0.431 -0.4478 0.3268 0.1270 31936TIP3 H152382 2.729 10.500 0.472 0.9903 0.5852 0.3023 31936TIP3 H252383 2.724 10.649 0.503 -1.4718 0.6027 -0.0037 31937TIP3 OH252384 9.460 9.836 0.131 -0.6655 0.0152 0.7667 31937TIP3 H152385 9.456 9.931 0.143 1.3304 0.0306 1.7841 31937TIP3 H252386 9.492 9.803 0.215 0.4675 -1.3590 -0.1530 31938TIP3 OH252387 8.467 5.516 3.642 -0.1179 1.0024 -0.4202 31938TIP3 H152388 8.537 5.539 3.704 -0.9977 0.1388 0.9470 31938TIP3 H252389 8.424 5.599 3.622 0.1856 1.2940 0.1122 31939TIP3 OH252390 4.703 3.494 0.575 -0.0761 -0.0089 0.4780 31939TIP3 H152391 4.617 3.455 0.590 0.2780 -0.3986 1.6990 31939TIP3 H252392 4.722 3.477 0.483 -1.1314 -0.2722 0.2969 31940TIP3 OH252393 5.843 6.337 4.632 -0.2466 -0.0058 -0.2428 31940TIP3 H152394 5.861 6.245 4.649 0.0824 -0.0558 -0.8359 31940TIP3 H252395 5.748 6.343 4.628 -0.2582 -0.3944 -0.5997 31941TIP3 OH252396 6.780 8.786 12.780 0.6087 0.0964 0.8714 31941TIP3 H152397 6.707 8.822 12.729 0.2544 -0.0590 1.2718 31941TIP3 H252398 6.799 8.702 12.737 -1.6049 -1.4616 2.7089 31942TIP3 OH252399 5.947 10.442 11.737 -0.0523 -0.5894 0.4133 31942TIP3 H152400 5.958 10.367 11.678 -0.5441 -1.5710 1.5308 31942TIP3 H252401 5.855 10.440 11.762 0.3193 -0.7131 1.8573 31943TIP3 OH252402 7.419 4.139 12.560 0.3006 -0.0911 0.0767 31943TIP3 H152403 7.464 4.122 12.642 1.5671 -1.1982 -0.8123 31943TIP3 H252404 7.488 4.145 12.494 -0.6790 0.7695 -0.9230 31944TIP3 OH252405 10.690 3.831 3.203 -0.1980 -0.6307 0.0737 31944TIP3 H152406 10.773 3.797 3.169 -0.7726 -0.6588 -1.3442 31944TIP3 H252407 10.622 3.786 3.153 -1.0689 -0.2131 0.8452 31945TIP3 OH252408 5.440 6.029 4.357 0.3108 0.2127 -0.2568 31945TIP3 H152409 5.391 6.037 4.275 -3.2826 -1.0492 1.5284 31945TIP3 H252410 5.412 6.104 4.409 1.2442 0.1172 0.3977 31946TIP3 OH252411 8.435 7.375 1.515 0.6078 0.3881 0.2583 31946TIP3 H152412 8.378 7.345 1.444 0.0939 0.4522 0.6417 31946TIP3 H252413 8.460 7.295 1.561 1.2365 0.3071 -0.2041 31947TIP3 OH252414 4.237 2.211 11.752 -0.5002 -0.1629 0.1381 31947TIP3 H152415 4.324 2.243 11.772 -0.6640 -0.0452 0.6652 31947TIP3 H252416 4.238 2.196 11.657 -0.0628 0.2873 0.0706 31948TIP3 OH252417 6.105 4.744 4.522 -0.5826 -0.0049 0.1067 31948TIP3 H152418 6.156 4.824 4.539 -1.7657 0.8542 -0.2662 31948TIP3 H252419 6.157 4.674 4.560 1.2556 0.7342 -0.9231 31949TIP3 OH252420 4.057 8.983 10.846 0.1488 -0.1901 0.2729 31949TIP3 H152421 4.131 9.022 10.800 -0.7131 0.0263 -0.9754 31949TIP3 H252422 4.050 9.033 10.927 1.2670 -0.1231 0.3349 31950TIP3 OH252423 1.787 1.005 0.164 -0.7758 -0.1900 -0.1965 31950TIP3 H152424 1.713 1.058 0.134 -1.4533 -0.0848 1.5686 31950TIP3 H252425 1.764 0.979 0.253 -0.1839 -2.9357 -0.7399 31951TIP3 OH252426 2.151 2.658 0.452 -0.1266 0.2654 -0.2140 31951TIP3 H152427 2.123 2.698 0.369 -2.3141 1.3189 0.9440 31951TIP3 H252428 2.240 2.691 0.465 -0.8584 2.6230 -0.6906 31952TIP3 OH252429 4.742 5.187 1.390 -0.0088 -0.6137 0.1608 31952TIP3 H152430 4.770 5.188 1.299 -0.0000 -0.2726 0.1658 31952TIP3 H252431 4.669 5.248 1.394 -0.2081 -0.8631 0.3202 31953TIP3 OH252432 6.611 3.641 3.646 -0.5854 -0.0098 0.1131 31953TIP3 H152433 6.673 3.587 3.597 -0.8109 -0.2664 0.1062 31953TIP3 H252434 6.573 3.582 3.711 1.3055 0.8252 2.1100 31954TIP3 OH252435 11.000 5.639 2.785 -0.6377 0.4796 -0.1832 31954TIP3 H152436 11.073 5.699 2.770 -0.6825 0.5285 -0.2086 31954TIP3 H252437 10.940 5.656 2.713 -0.9169 0.8127 0.1171 31955TIP3 OH252438 0.781 0.212 1.554 0.2353 -0.1539 -0.2366 31955TIP3 H152439 0.846 0.202 1.624 -0.7128 1.1410 0.8768 31955TIP3 H252440 0.831 0.244 1.479 1.1829 -1.0300 -0.0008 31956TIP3 OH252441 7.273 8.834 10.363 -0.1726 -0.3408 -0.0228 31956TIP3 H152442 7.305 8.760 10.415 0.1267 0.0904 0.4151 31956TIP3 H252443 7.277 8.909 10.423 -2.3817 -0.3216 0.1959 31957TIP3 OH252444 7.936 6.728 9.330 0.0498 -0.6108 0.0461 31957TIP3 H152445 8.016 6.776 9.351 -0.2788 -0.6954 1.5695 31957TIP3 H252446 7.953 6.692 9.242 1.0143 0.7341 -0.3627 31958TIP3 OH252447 2.948 6.122 10.275 0.2423 0.2001 -0.0904 31958TIP3 H152448 2.901 6.102 10.194 1.9108 -0.4662 -0.9355 31958TIP3 H252449 2.898 6.076 10.343 -1.5184 1.2526 -0.5969 31959TIP3 OH252450 8.868 1.565 1.342 0.0609 -0.5292 -0.0756 31959TIP3 H152451 8.852 1.511 1.420 -2.6919 1.9792 1.2954 31959TIP3 H252452 8.896 1.649 1.377 -0.9033 0.5546 -1.7834 31960TIP3 OH252453 6.979 7.582 1.689 -0.2313 -1.2936 -0.7231 31960TIP3 H152454 6.988 7.524 1.614 -1.0544 0.8222 -2.5871 31960TIP3 H252455 7.024 7.663 1.663 -2.6826 0.4170 -0.0373 31961TIP3 OH252456 0.434 8.863 13.342 -0.1826 0.0826 -0.4813 31961TIP3 H152457 0.417 8.822 13.427 1.6129 -0.9665 -0.5645 31961TIP3 H252458 0.503 8.928 13.360 1.2823 -1.1679 -1.3202 31962TIP3 OH252459 0.171 6.871 1.442 0.1876 -0.7769 0.1981 31962TIP3 H152460 0.175 6.938 1.374 1.9530 2.1100 2.8202 31962TIP3 H252461 0.082 6.875 1.475 1.0059 3.1918 2.6419 31963TIP3 OH252462 5.208 4.999 3.755 -0.0052 -0.2426 0.0633 31963TIP3 H152463 5.158 5.020 3.676 -1.7152 1.1952 1.4352 31963TIP3 H252464 5.169 4.918 3.787 -0.3230 -0.0391 0.2014 31964TIP3 OH252465 7.665 7.420 1.958 0.0397 -0.0351 -0.7994 31964TIP3 H152466 7.704 7.498 1.918 0.1965 -0.4109 -1.3759 31964TIP3 H252467 7.657 7.357 1.887 1.5416 -1.1869 -0.0066 31965TIP3 OH252468 10.377 7.963 1.160 -0.0085 -0.7164 -0.0051 31965TIP3 H152469 10.322 7.934 1.087 -0.8147 -0.1695 0.3659 31965TIP3 H252470 10.314 7.983 1.230 0.7549 -1.3858 0.8978 31966TIP3 OH252471 9.006 6.814 3.092 0.4689 -0.0193 -0.3447 31966TIP3 H152472 8.925 6.815 3.144 1.0016 -0.3311 0.5278 31966TIP3 H252473 9.058 6.744 3.132 1.9034 1.3325 0.2856 31967TIP3 OH252474 7.989 2.044 1.374 0.1037 -0.3774 0.5913 31967TIP3 H152475 7.899 2.009 1.366 0.7105 -2.0396 0.5258 31967TIP3 H252476 7.981 2.136 1.352 -1.6456 -0.4227 0.8499 31968TIP3 OH252477 2.827 9.680 3.986 0.3884 -0.1385 0.1562 31968TIP3 H152478 2.786 9.727 4.058 -0.3783 -2.5463 1.4225 31968TIP3 H252479 2.921 9.695 3.998 0.1955 0.5978 0.8340 31969TIP3 OH252480 8.936 4.902 3.009 -0.3063 0.1914 0.0021 31969TIP3 H152481 8.992 4.975 3.034 -0.7671 0.5716 -0.0584 31969TIP3 H252482 8.847 4.937 3.014 -0.4461 0.1641 -1.7397 31970TIP3 OH252483 10.292 4.794 1.880 -0.1941 0.0365 -0.0615 31970TIP3 H152484 10.239 4.873 1.891 -0.8976 -0.5272 0.6294 31970TIP3 H252485 10.379 4.828 1.858 -0.7280 0.9776 -0.8386 31971TIP3 OH252486 0.446 6.421 13.555 -0.2995 0.3080 -0.3579 31971TIP3 H152487 0.387 6.405 13.628 -1.1722 1.2377 -0.8161 31971TIP3 H252488 0.456 6.336 13.513 -0.3697 -0.0892 0.4167 31972TIP3 OH252489 1.956 2.953 4.391 -0.2095 0.5050 0.1716 31972TIP3 H152490 1.901 3.006 4.449 -2.6136 -3.5324 1.9607 31972TIP3 H252491 1.898 2.924 4.321 0.6201 -0.7966 -0.0177 31973TIP3 OH252492 0.146 2.499 0.512 -0.0542 0.1935 -0.0808 31973TIP3 H152493 0.111 2.556 0.581 0.9790 0.4559 0.2590 31973TIP3 H252494 0.104 2.415 0.526 -1.1776 0.7137 -0.2319 31974TIP3 OH252495 0.570 10.750 3.951 0.0898 -0.2490 0.0728 31974TIP3 H152496 0.508 10.678 3.941 0.3659 -0.3737 -0.8707 31974TIP3 H252497 0.523 10.816 4.002 -0.9267 -0.2348 -0.8358 31975TIP3 OH252498 8.657 0.901 12.338 0.2168 0.1909 0.1629 31975TIP3 H152499 8.702 0.965 12.393 1.1884 0.1917 -0.6038 31975TIP3 H252500 8.663 0.819 12.387 -0.2305 0.4889 0.7278 31976TIP3 OH252501 8.699 1.719 2.205 -0.4049 0.8778 -0.5537 31976TIP3 H152502 8.643 1.643 2.221 -1.1322 1.2465 -1.2719 31976TIP3 H252503 8.686 1.740 2.113 0.4140 1.3866 -0.5684 31977TIP3 OH252504 8.611 10.816 11.710 -0.0177 0.6857 -0.1529 31977TIP3 H152505 8.536 10.764 11.739 0.8684 -1.7892 -1.9695 31977TIP3 H252506 8.599 10.825 11.615 2.4931 -0.8825 -0.7319 31978TIP3 OH252507 0.510 5.527 2.625 0.7112 -0.6135 -1.0575 31978TIP3 H152508 0.542 5.483 2.546 -1.0238 -2.6657 -0.7076 31978TIP3 H252509 0.415 5.527 2.616 0.5514 1.2749 -0.0182 31979TIP3 OH252510 5.192 8.959 1.020 -0.1900 -0.5808 0.1495 31979TIP3 H152511 5.101 8.989 1.029 0.3773 1.1977 0.3341 31979TIP3 H252512 5.244 9.029 1.059 1.2683 -1.6486 0.1883 31980TIP3 OH252513 5.667 6.159 4.816 -0.9395 0.2117 -0.5358 31980TIP3 H152514 5.686 6.075 4.774 -2.4330 -0.4902 0.0653 31980TIP3 H252515 5.605 6.202 4.757 0.5752 1.3703 -1.3266 31981TIP3 OH252516 8.255 8.188 0.901 -0.2771 0.3100 -0.0163 31981TIP3 H152517 8.327 8.143 0.856 1.0602 1.5713 0.7713 31981TIP3 H252518 8.268 8.168 0.993 -1.0007 0.4665 0.1205 31982TIP3 OH252519 5.840 8.339 0.526 -0.1650 -0.1217 -0.2418 31982TIP3 H152520 5.772 8.315 0.462 -0.8846 1.2453 -0.0332 31982TIP3 H252521 5.818 8.429 0.551 -0.0489 -0.6857 2.1124 31983TIP3 OH252522 8.020 0.914 0.662 0.5720 -0.2742 -0.7105 31983TIP3 H152523 8.013 0.825 0.697 2.0055 0.2290 1.0225 31983TIP3 H252524 8.006 0.970 0.738 1.4205 0.9474 -1.4272 31984TIP3 OH252525 9.292 3.782 13.127 -0.2149 -0.0620 0.1559 31984TIP3 H152526 9.231 3.836 13.178 -1.9793 1.4844 -3.2697 31984TIP3 H252527 9.285 3.695 13.165 -2.1984 0.7665 1.8494 31985TIP3 OH252528 8.254 6.152 2.823 0.6486 -0.0182 -0.4976 31985TIP3 H152529 8.168 6.157 2.782 -0.2256 -2.0856 0.9507 31985TIP3 H252530 8.252 6.218 2.892 0.2378 -0.0674 -0.4627 31986TIP3 OH252531 4.009 2.277 13.119 -0.0139 -0.3498 -0.3298 31986TIP3 H152532 3.933 2.334 13.119 0.2658 0.0860 -1.9780 31986TIP3 H252533 4.081 2.333 13.088 1.0723 -0.6583 1.4772 31987TIP3 OH252534 4.671 6.158 0.140 -0.0034 -0.3550 -0.5457 31987TIP3 H152535 4.720 6.095 0.088 -0.0078 1.1767 -2.5363 31987TIP3 H252536 4.589 6.114 0.161 0.6362 -1.5628 -0.4838 31988TIP3 OH252537 1.076 9.998 3.961 -0.2202 0.2223 -0.1029 31988TIP3 H152538 0.998 10.052 3.974 -0.8114 -0.6126 -0.0700 31988TIP3 H252539 1.048 9.910 3.985 0.9590 0.0327 0.6623 31989TIP3 OH252540 11.466 1.589 0.027 0.3771 0.2677 -0.1202 31989TIP3 H152541 11.475 1.512 0.084 1.4014 0.1606 -0.4101 31989TIP3 H252542 11.486 1.663 0.084 -0.4630 0.3175 0.1215 31990TIP3 OH252543 1.096 2.804 4.474 0.0549 -0.0238 0.0798 31990TIP3 H152544 1.072 2.717 4.504 -3.1261 0.8062 0.3434 31990TIP3 H252545 1.066 2.863 4.543 2.4288 1.3340 0.0681 31991TIP3 OH252546 6.294 5.486 4.695 -0.1794 0.2949 -0.5021 31991TIP3 H152547 6.210 5.438 4.692 -1.1381 1.8850 -0.1862 31991TIP3 H252548 6.312 5.508 4.604 0.0418 -0.2529 -0.5988 31992TIP3 OH252549 1.175 7.582 11.434 -0.0494 0.6528 0.0310 31992TIP3 H152550 1.095 7.609 11.389 -0.4509 2.6802 1.8155 31992TIP3 H252551 1.160 7.489 11.454 -2.2103 1.0829 0.7411 31993TIP3 OH252552 7.286 5.151 4.104 0.4313 -0.1150 -0.6847 31993TIP3 H152553 7.255 5.120 4.019 0.3064 -1.8592 -0.0665 31993TIP3 H252554 7.335 5.077 4.140 0.8270 0.7234 0.5821 31994TIP3 OH252555 2.681 6.235 2.306 0.3146 -0.0615 0.3964 31994TIP3 H152556 2.659 6.251 2.214 1.2724 -1.3146 -0.0870 31994TIP3 H252557 2.647 6.312 2.353 0.6975 1.1008 -1.1329 31995TIP3 OH252558 9.920 10.323 3.867 -0.0100 0.3651 -0.2057 31995TIP3 H152559 9.957 10.292 3.950 -0.8989 -1.2625 -0.3678 31995TIP3 H252560 9.996 10.345 3.813 0.6638 -0.8101 0.2264 31996TIP3 OH252561 11.136 6.724 4.255 0.5097 0.1355 -0.1189 31996TIP3 H152562 11.132 6.819 4.266 1.7098 0.0114 1.8372 31996TIP3 H252563 11.227 6.707 4.228 0.5269 -0.5217 0.3410 31997TIP3 OH252564 5.858 9.795 3.270 -0.3234 -0.2020 -0.4249 31997TIP3 H152565 5.782 9.794 3.212 -0.6031 -2.8554 -0.1404 31997TIP3 H252566 5.929 9.761 3.216 -0.0074 -0.3571 0.0866 31998TIP3 OH252567 0.688 9.698 2.123 -0.8765 0.3526 -0.1954 31998TIP3 H152568 0.650 9.641 2.056 -0.7685 0.0641 -0.0098 31998TIP3 H252569 0.722 9.639 2.189 0.1091 0.5990 -0.4700 31999TIP3 OH252570 5.697 7.841 0.787 0.0080 0.2939 -0.0505 31999TIP3 H152571 5.714 7.922 0.738 0.9132 -0.0832 -0.3660 31999TIP3 H252572 5.672 7.872 0.874 -2.0578 0.9904 -0.8290 32000TIP3 OH252573 8.260 10.669 12.983 -0.5293 0.1138 -0.3259 32000TIP3 H152574 8.327 10.608 12.952 0.5308 0.0244 1.9717 32000TIP3 H252575 8.239 10.640 13.071 -0.1559 2.8891 0.7840 32001TIP3 OH252576 5.457 0.988 11.369 -0.0565 -0.1870 -0.0087 32001TIP3 H152577 5.373 1.030 11.388 -0.8723 -1.5590 -0.4574 32001TIP3 H252578 5.495 0.970 11.455 0.7055 2.1582 0.2026 32002TIP3 OH252579 7.220 0.361 1.023 -0.3991 -0.1035 -0.5164 32002TIP3 H152580 7.141 0.370 1.075 -1.2496 -0.5053 -1.7065 32002TIP3 H252581 7.290 0.395 1.079 -1.1658 -1.1797 1.1545 32003TIP3 OH252582 11.180 10.925 2.849 0.0176 0.4275 -0.1535 32003TIP3 H152583 11.208 10.834 2.856 3.1749 1.3217 0.2699 32003TIP3 H252584 11.084 10.921 2.858 0.0291 -2.7914 -0.1278 32004TIP3 OH252585 0.092 2.428 3.809 0.0641 -0.7038 -0.0169 32004TIP3 H152586 0.141 2.412 3.889 -1.1038 -1.6675 0.5345 32004TIP3 H252587 0.009 2.465 3.838 -0.2527 -0.7741 -0.8002 32005TIP3 OH252588 11.416 1.835 3.613 0.1771 -0.1983 0.5772 32005TIP3 H152589 11.463 1.792 3.541 -1.1908 0.2424 -0.6377 32005TIP3 H252590 11.462 1.807 3.692 1.7904 -0.6411 -0.4564 32006TIP3 OH252591 6.247 0.196 10.301 -0.0817 0.0757 -0.2318 32006TIP3 H152592 6.319 0.233 10.353 0.2287 -1.4873 0.4917 32006TIP3 H252593 6.238 0.257 10.227 1.9926 0.3347 -0.3528 32007TIP3 OH252594 7.965 2.519 10.898 -0.6659 0.2365 0.4870 32007TIP3 H152595 7.971 2.527 10.993 1.2927 -1.4072 0.5669 32007TIP3 H252596 7.997 2.430 10.879 -1.2284 0.4339 -1.6979 32008TIP3 OH252597 7.857 11.600 8.765 0.7607 -0.4120 0.1939 32008TIP3 H152598 7.952 11.600 8.753 0.7630 1.4097 -0.1174 32008TIP3 H252599 7.822 11.625 8.679 0.1597 1.3061 0.8875 32009TIP3 OH252600 2.859 5.297 1.868 0.2922 0.1134 -0.3796 32009TIP3 H152601 2.839 5.288 1.962 -0.1310 0.0301 -0.4758 32009TIP3 H252602 2.955 5.295 1.864 0.3052 -1.4572 -0.0866 32010TIP3 OH252603 7.328 3.197 3.654 -0.0805 -0.4109 -0.6019 32010TIP3 H152604 7.383 3.128 3.693 0.5231 -0.2327 -1.1102 32010TIP3 H252605 7.251 3.202 3.711 1.2808 0.6335 1.2812 32011TIP3 OH252606 6.208 1.498 1.827 -0.2180 -0.0806 0.1802 32011TIP3 H152607 6.289 1.486 1.876 0.3152 1.1492 -0.3307 32011TIP3 H252608 6.139 1.495 1.892 0.3431 -0.0576 0.7847 32012TIP3 OH252609 2.578 11.187 10.329 0.1488 -0.2167 -0.4828 32012TIP3 H152610 2.549 11.220 10.414 1.3180 -0.3372 -0.0148 32012TIP3 H252611 2.527 11.237 10.265 -0.0902 0.5270 0.2703 32013TIP3 OH252612 7.182 3.682 9.301 0.5046 0.1328 -0.6418 32013TIP3 H152613 7.251 3.620 9.279 2.2505 1.3540 1.0346 32013TIP3 H252614 7.112 3.663 9.240 1.3611 -2.7721 -0.8562 32014TIP3 OH252615 5.884 4.547 4.453 0.5588 -0.5886 0.5833 32014TIP3 H152616 5.947 4.619 4.448 0.2085 -0.3360 -0.7741 32014TIP3 H252617 5.801 4.588 4.477 0.2976 -0.4756 -0.4651 32015TIP3 OH252618 8.853 3.343 4.086 0.1864 -0.0429 -0.0101 32015TIP3 H152619 8.921 3.277 4.070 0.7582 0.3051 0.8997 32015TIP3 H252620 8.798 3.305 4.155 -0.5458 -0.3091 -0.7198 32016TIP3 OH252621 9.774 7.472 4.468 -0.4739 0.3610 0.3691 32016TIP3 H152622 9.865 7.446 4.479 -0.3959 0.0922 -0.7926 32016TIP3 H252623 9.743 7.489 4.557 0.6392 0.2407 0.7945 32017TIP3 OH252624 2.728 8.166 3.859 0.1249 -0.0182 0.1781 32017TIP3 H152625 2.774 8.191 3.939 -1.1798 2.5617 0.2504 32017TIP3 H252626 2.675 8.091 3.884 2.4639 -1.6142 0.6810 32018TIP3 OH252627 10.308 7.021 4.452 0.1621 0.4887 -0.2483 32018TIP3 H152628 10.286 7.074 4.529 -0.4374 1.0726 -0.8114 32018TIP3 H252629 10.227 6.974 4.432 0.2905 0.4058 -0.5748 32019TIP3 OH252630 11.389 8.757 9.412 0.1037 0.7729 -0.5221 32019TIP3 H152631 11.356 8.699 9.344 -0.7030 0.5861 0.0276 32019TIP3 H252632 11.343 8.731 9.492 0.9886 1.0315 0.0974 32020TIP3 OH252633 7.485 4.519 10.664 -0.0229 0.3479 0.4559 32020TIP3 H152634 7.566 4.476 10.635 -0.0302 0.5376 0.1496 32020TIP3 H252635 7.487 4.604 10.621 -0.4593 0.2960 0.3299 32021TIP3 OH252636 9.477 11.422 1.528 0.1671 -0.0822 -0.5937 32021TIP3 H152637 9.451 11.504 1.484 0.4240 -0.0064 -0.6021 32021TIP3 H252638 9.563 11.401 1.491 0.4129 0.0150 -0.0771 32022TIP3 OH252639 6.783 3.933 2.345 -0.0827 -0.1530 0.0632 32022TIP3 H152640 6.824 4.017 2.328 -0.3881 -0.1012 -0.4289 32022TIP3 H252641 6.851 3.868 2.325 -0.2056 -0.0644 -0.6403 32023TIP3 OH252642 8.504 7.467 8.755 -0.8940 0.6818 -0.6807 32023TIP3 H152643 8.572 7.456 8.822 -2.2439 -0.2253 0.6166 32023TIP3 H252644 8.541 7.429 8.676 -0.6285 -1.7900 0.5216 32024TIP3 OH252645 9.163 10.074 13.199 -0.0828 0.0296 0.9406 32024TIP3 H152646 9.151 10.168 13.188 0.8732 -0.0609 -1.2490 32024TIP3 H252647 9.256 10.059 13.183 -0.4275 -1.4054 0.0830 32025TIP3 OH252648 5.094 7.467 11.880 0.2024 -0.1274 0.3950 32025TIP3 H152649 5.010 7.420 11.873 -1.1409 2.2596 -0.8578 32025TIP3 H252650 5.120 7.455 11.971 0.4879 -3.9950 -0.0319 32026TIP3 OH252651 2.491 7.172 3.719 0.1717 -0.3445 -0.0006 32026TIP3 H152652 2.479 7.218 3.636 -1.8646 -1.5868 -0.4615 32026TIP3 H252653 2.478 7.080 3.698 2.0528 -0.9576 1.2949 32027TIP3 OH252654 3.278 2.968 1.987 -0.4556 0.1123 0.0776 32027TIP3 H152655 3.272 2.945 2.080 0.4549 -0.7031 -0.0426 32027TIP3 H252656 3.365 3.008 1.978 -1.2864 1.9862 -0.0832 32028TIP3 OH252657 4.588 7.750 10.954 0.2966 -0.3922 0.8826 32028TIP3 H152658 4.543 7.667 10.942 -0.5567 0.3375 -1.6715 32028TIP3 H252659 4.531 7.801 11.010 -0.2942 -0.7321 0.5955 32029TIP3 OH252660 9.222 2.562 10.287 0.3283 -0.1177 0.2923 32029TIP3 H152661 9.156 2.553 10.356 0.0052 -0.2442 -0.0313 32029TIP3 H252662 9.215 2.654 10.260 -0.0244 -0.2438 -0.0494 32030TIP3 OH252663 5.073 7.663 2.514 -0.2595 0.1053 -0.0407 32030TIP3 H152664 5.067 7.622 2.428 0.7546 -1.1731 0.4700 32030TIP3 H252665 5.156 7.711 2.513 0.1376 -0.5607 0.4861 32031TIP3 OH252666 1.412 8.302 4.645 -0.4613 0.3936 0.5751 32031TIP3 H152667 1.336 8.311 4.586 -1.4825 1.5115 1.9926 32031TIP3 H252668 1.422 8.389 4.685 1.2913 0.1338 0.7919 32032TIP3 OH252669 3.161 6.498 11.423 0.0484 -0.2917 0.4986 32032TIP3 H152670 3.220 6.509 11.496 -0.8603 -0.6271 1.3074 32032TIP3 H252671 3.168 6.405 11.400 0.1969 -0.2260 0.2668 32033TIP3 OH252672 10.271 1.519 9.582 -0.2537 0.6264 0.2094 32033TIP3 H152673 10.336 1.456 9.548 0.0666 1.0341 0.0615 32033TIP3 H252674 10.320 1.599 9.595 -1.1194 1.5938 -1.9120 32034TIP3 OH252675 5.668 9.710 1.613 -0.1575 0.6701 -0.3055 32034TIP3 H152676 5.593 9.757 1.652 0.9105 1.1649 1.2780 32034TIP3 H252677 5.668 9.625 1.656 1.2568 1.3558 1.1915 32035TIP3 OH252678 1.248 10.874 12.822 0.0418 -0.2943 0.0848 32035TIP3 H152679 1.196 10.794 12.810 -1.6062 0.7645 -0.1239 32035TIP3 H252680 1.293 10.885 12.738 -0.7399 -0.3305 -0.3544 32036TIP3 OH252681 4.304 7.900 3.798 0.3917 0.8760 0.4094 32036TIP3 H152682 4.236 7.871 3.859 -1.9979 0.3366 -2.3016 32036TIP3 H252683 4.386 7.873 3.839 -1.1179 -0.3507 2.8729 32037TIP3 OH252684 0.365 10.573 4.004 0.2072 0.3685 0.3350 32037TIP3 H152685 0.312 10.505 3.964 -0.0098 0.9340 -0.3715 32037TIP3 H252686 0.302 10.632 4.046 0.4492 -0.4386 1.9176 32038TIP3 OH252687 1.152 9.654 10.709 0.0367 0.2795 -0.4217 32038TIP3 H152688 1.099 9.610 10.776 -0.9811 2.6923 0.4625 32038TIP3 H252689 1.242 9.647 10.742 -0.1214 -0.9328 -0.2106 32039TIP3 OH252690 4.151 8.853 4.955 0.3126 -0.0163 0.0235 32039TIP3 H152691 4.144 8.765 4.916 -1.6805 -0.5884 1.4805 32039TIP3 H252692 4.060 8.885 4.957 0.8240 1.4615 0.8860 32040TIP3 OH252693 0.293 7.434 1.052 0.2145 0.0576 -0.4599 32040TIP3 H152694 0.201 7.422 1.078 0.3487 1.9136 1.0641 32040TIP3 H252695 0.307 7.528 1.054 1.9952 -0.1448 -1.3382 32041TIP3 OH252696 8.843 6.642 2.483 -0.1816 0.4418 0.8684 32041TIP3 H152697 8.831 6.672 2.573 -0.1736 -0.0177 1.0280 32041TIP3 H252698 8.927 6.596 2.484 -0.5791 -0.3093 0.8369 32042TIP3 OH252699 10.515 0.372 4.095 0.1122 -0.4169 -0.3017 32042TIP3 H152700 10.497 0.431 4.021 2.0133 0.6925 0.0431 32042TIP3 H252701 10.569 0.302 4.057 1.9348 0.6711 0.1249 32043TIP3 OH252702 5.106 7.205 12.240 0.4767 0.0437 0.7539 32043TIP3 H152703 5.138 7.116 12.236 0.4984 0.1001 -0.7204 32043TIP3 H252704 5.048 7.206 12.316 0.6427 -1.1642 0.9121 32044TIP3 OH252705 1.088 10.212 1.846 0.5869 0.1091 -0.0676 32044TIP3 H152706 1.116 10.226 1.937 -0.1498 -1.2590 0.3905 32044TIP3 H252707 1.119 10.124 1.825 2.3232 1.0563 -1.7837 32045TIP3 OH252708 4.762 10.295 0.863 -0.0931 0.4842 -0.6434 32045TIP3 H152709 4.781 10.370 0.807 1.2404 0.1841 -0.6270 32045TIP3 H252710 4.727 10.332 0.944 2.9608 1.3298 0.4164 32046TIP3 OH252711 11.146 6.722 13.437 0.1972 0.4453 -0.1908 32046TIP3 H152712 11.189 6.748 13.518 1.0575 -0.8337 -0.2038 32046TIP3 H252713 11.159 6.796 13.378 -0.1202 1.2412 0.7157 32047TIP3 OH252714 7.501 5.744 3.965 -0.2547 -0.1359 0.4881 32047TIP3 H152715 7.461 5.828 3.942 1.5857 1.0705 1.4173 32047TIP3 H252716 7.470 5.684 3.897 0.5482 1.9566 -1.9263 32048TIP3 OH252717 2.122 5.571 2.432 -0.4251 1.0194 0.4931 32048TIP3 H152718 2.169 5.655 2.436 -2.2557 2.2875 -1.6874 32048TIP3 H252719 2.190 5.506 2.423 1.0243 2.6416 -1.1131 32049TIP3 OH252720 8.148 10.867 8.918 0.0591 0.0946 0.1977 32049TIP3 H152721 8.197 10.846 8.838 0.4113 -1.6863 0.8262 32049TIP3 H252722 8.063 10.825 8.906 -0.9187 2.1294 -0.3577 32050TIP3 OH252723 0.271 4.971 10.368 -0.5160 -0.0528 -0.4396 32050TIP3 H152724 0.366 4.962 10.372 -0.5649 -0.4556 0.0973 32050TIP3 H252725 0.252 4.987 10.276 -0.0801 -2.0142 -0.9162 32051TIP3 OH252726 8.122 4.994 9.241 -0.2029 -0.6584 -0.4948 32051TIP3 H152727 8.090 5.073 9.283 -1.7222 -1.9082 0.8344 32051TIP3 H252728 8.217 5.005 9.236 -0.1255 0.1977 1.9244 32052TIP3 OH252729 9.313 4.319 0.414 -0.3372 -0.6185 -0.7058 32052TIP3 H152730 9.328 4.281 0.501 0.4762 1.3682 0.1099 32052TIP3 H252731 9.219 4.336 0.411 -0.5647 -1.8288 -0.7312 32053TIP3 OH252732 8.809 1.533 12.184 -0.2126 -0.4931 -1.0841 32053TIP3 H152733 8.722 1.560 12.156 -1.5207 -2.4404 0.8135 32053TIP3 H252734 8.867 1.601 12.149 -2.7027 2.1661 -0.4601 32054TIP3 OH252735 6.694 6.778 10.386 0.3413 0.0239 0.2547 32054TIP3 H152736 6.720 6.734 10.467 -1.3238 1.4190 1.6433 32054TIP3 H252737 6.610 6.738 10.363 1.4484 -1.3424 -1.6391 32055TIP3 OH252738 7.935 0.547 3.349 -0.0427 -0.1941 0.4216 32055TIP3 H152739 7.899 0.523 3.435 -0.6276 -0.5892 0.0674 32055TIP3 H252740 7.916 0.472 3.293 1.1364 -0.3219 0.1587 32056TIP3 OH252741 0.645 7.945 4.071 1.0389 0.3937 -0.4682 32056TIP3 H152742 0.570 7.929 4.014 1.9888 -1.3953 -1.2748 32056TIP3 H252743 0.654 8.041 4.071 -1.7187 0.7260 0.3509 32057TIP3 OH252744 8.963 6.253 12.683 0.5808 -0.0666 0.3194 32057TIP3 H152745 8.967 6.262 12.778 1.5587 -0.7759 0.3604 32057TIP3 H252746 8.909 6.175 12.669 -1.4136 1.2714 0.2004 32058TIP3 OH252747 6.741 11.323 0.906 0.1811 0.3576 0.5654 32058TIP3 H152748 6.725 11.370 0.988 1.3669 0.4631 0.7675 32058TIP3 H252749 6.816 11.369 0.867 0.2312 -0.2749 -0.1009 32059TIP3 OH252750 2.741 8.913 3.128 0.6302 0.2067 0.2504 32059TIP3 H152751 2.776 8.844 3.072 -0.2231 -1.8081 2.0471 32059TIP3 H252752 2.779 8.896 3.214 1.5061 2.9043 0.4913 32060TIP3 OH252753 9.138 9.989 1.213 -0.0193 -0.6045 0.3007 32060TIP3 H152754 9.087 10.069 1.204 -0.3776 -0.9490 -1.0466 32060TIP3 H252755 9.103 9.946 1.291 1.7791 1.6307 2.4691 32061TIP3 OH252756 1.038 10.096 4.875 -0.3356 0.0556 -0.4347 32061TIP3 H152757 1.098 10.052 4.935 -1.8116 -0.3772 0.8120 32061TIP3 H252758 0.964 10.035 4.866 -0.9299 0.8702 -1.3083 32062TIP3 OH252759 6.350 8.273 12.359 0.2045 0.4613 0.7661 32062TIP3 H152760 6.303 8.277 12.443 0.1264 2.1759 0.6884 32062TIP3 H252761 6.283 8.287 12.293 0.4483 0.3350 0.4902 32063TIP3 OH252762 1.620 4.900 2.362 0.0545 -0.1094 0.0340 32063TIP3 H152763 1.568 4.966 2.407 0.7047 1.0027 -0.8206 32063TIP3 H252764 1.711 4.924 2.380 0.3158 -1.3005 0.4519 32064TIP3 OH252765 3.638 10.574 13.434 0.3095 -0.4736 -0.3234 32064TIP3 H152766 3.647 10.647 13.495 0.6620 -1.3856 0.7633 32064TIP3 H252767 3.549 10.583 13.399 0.3559 0.4819 -0.2296 32065TIP3 OH252768 6.822 8.779 2.409 -0.1779 1.0219 0.1761 32065TIP3 H152769 6.753 8.771 2.474 0.5666 0.4296 0.9118 32065TIP3 H252770 6.903 8.759 2.456 0.3040 -0.2236 -1.0968 32066TIP3 OH252771 9.204 0.631 11.367 0.4539 0.4856 0.1027 32066TIP3 H152772 9.154 0.577 11.306 0.3668 1.5067 -0.7346 32066TIP3 H252773 9.283 0.655 11.320 1.4296 -0.4835 1.1560 32067TIP3 OH252774 7.771 5.146 13.403 -0.1392 0.0532 -0.4624 32067TIP3 H152775 7.741 5.111 13.318 -2.1673 -0.2951 0.3270 32067TIP3 H252776 7.841 5.087 13.429 -1.7447 -1.9712 -0.3943 32068TIP3 OH252777 0.210 8.680 1.447 0.2708 -0.2854 -0.9867 32068TIP3 H152778 0.242 8.749 1.506 0.4428 -0.3008 -1.0614 32068TIP3 H252779 0.181 8.610 1.506 -0.5979 0.1431 -0.8784 32069TIP3 OH252780 1.543 4.809 3.634 0.0371 0.7022 0.1397 32069TIP3 H152781 1.602 4.770 3.570 1.5041 2.8267 0.0952 32069TIP3 H252782 1.459 4.765 3.620 0.3957 0.8076 -3.0031 32070TIP3 OH252783 10.527 5.265 4.266 0.0445 -0.0406 -0.0745 32070TIP3 H152784 10.587 5.338 4.254 0.7644 -0.5512 0.3876 32070TIP3 H252785 10.476 5.288 4.344 0.4429 -0.1424 0.2178 32071TIP3 OH252786 4.544 9.228 3.428 -0.3441 0.4099 -0.6747 32071TIP3 H152787 4.497 9.161 3.479 -1.5381 2.4167 1.0128 32071TIP3 H252788 4.547 9.304 3.486 0.1614 2.1243 -2.8380 32072TIP3 OH252789 4.342 4.064 0.347 -0.5355 -0.5101 -0.4028 32072TIP3 H152790 4.407 4.126 0.380 0.8632 -1.9118 -0.3787 32072TIP3 H252791 4.329 4.089 0.256 0.1487 -0.2870 -0.4463 32073TIP3 OH252792 11.343 0.269 3.607 -0.2303 -0.2016 -0.4768 32073TIP3 H152793 11.304 0.217 3.677 -0.6733 0.0958 -0.5022 32073TIP3 H252794 11.354 0.207 3.534 1.5648 -0.8749 0.3176 32074TIP3 OH252795 6.422 6.460 12.728 0.1265 -0.1477 0.1886 32074TIP3 H152796 6.393 6.537 12.679 1.6226 1.3157 1.4683 32074TIP3 H252797 6.460 6.402 12.662 -0.6568 0.3752 -0.7431 32075TIP3 OH252798 8.933 11.374 4.869 0.0017 0.6648 0.5257 32075TIP3 H152799 8.961 11.430 4.796 0.3774 0.0467 0.1934 32075TIP3 H252800 8.862 11.321 4.833 1.4754 -1.0286 0.0213 32076TIP3 OH252801 4.951 9.758 12.945 0.1002 -0.2489 -0.4896 32076TIP3 H152802 4.900 9.823 12.897 0.6181 0.8868 0.4373 32076TIP3 H252803 4.974 9.692 12.880 -0.5715 0.4166 -1.4249 32077TIP3 OH252804 5.996 1.034 11.432 -0.0991 -0.3965 -0.0326 32077TIP3 H152805 5.957 0.970 11.372 3.1169 -3.2146 0.5634 32077TIP3 H252806 5.937 1.036 11.506 -1.4882 -0.8343 -1.0800 32078TIP3 OH252807 3.771 4.143 10.814 -0.3103 0.2854 0.2448 32078TIP3 H152808 3.791 4.122 10.723 -2.0262 -2.1717 0.3617 32078TIP3 H252809 3.696 4.203 10.809 -1.5154 -1.1790 -0.0030 32079TIP3 OH252810 7.753 6.590 12.259 -0.7802 0.2319 -0.3743 32079TIP3 H152811 7.770 6.592 12.353 0.3588 0.8940 -0.5839 32079TIP3 H252812 7.756 6.681 12.231 -0.6887 0.0128 -1.1197 32080TIP3 OH252813 8.448 0.442 2.170 -0.2270 -0.2300 0.2307 32080TIP3 H152814 8.369 0.460 2.221 -0.5858 0.4659 -0.5644 32080TIP3 H252815 8.416 0.418 2.083 0.4325 -0.2155 -0.0228 32081TIP3 OH252816 7.207 11.294 12.477 -0.6430 0.3185 0.2315 32081TIP3 H152817 7.141 11.292 12.408 1.3908 2.3734 -1.9558 32081TIP3 H252818 7.287 11.264 12.435 0.8812 2.5294 1.3534 32082TIP3 OH252819 6.789 9.227 4.236 0.0839 -0.4636 -0.4633 32082TIP3 H152820 6.712 9.283 4.232 1.3224 1.3244 -0.7009 32082TIP3 H252821 6.787 9.188 4.323 -0.7026 0.1360 -0.2054 32083TIP3 OH252822 8.074 9.501 12.077 -0.1840 -0.3617 0.2657 32083TIP3 H152823 7.991 9.482 12.035 -0.2643 -0.6868 0.5687 32083TIP3 H252824 8.092 9.424 12.132 -0.7119 0.5621 1.8160 32084TIP3 OH252825 8.695 1.006 1.796 0.2222 0.7169 -0.4132 32084TIP3 H152826 8.772 1.056 1.768 0.9571 -0.7302 -1.0621 32084TIP3 H252827 8.633 1.015 1.724 0.7520 -0.1206 -0.9885 32085TIP3 OH252828 5.048 10.500 4.461 -0.4491 -0.1828 0.2436 32085TIP3 H152829 4.994 10.518 4.538 -1.4618 0.6984 -0.6388 32085TIP3 H252830 5.132 10.543 4.481 -1.2230 1.4135 0.2194 32086TIP3 OH252831 3.509 3.174 10.370 0.5162 0.1492 -0.1281 32086TIP3 H152832 3.539 3.264 10.364 -0.3529 0.4118 -0.6340 32086TIP3 H252833 3.435 3.169 10.310 1.3161 -1.2274 -1.0449 32087TIP3 OH252834 9.134 6.397 3.065 -0.6923 -0.0380 -0.1940 32087TIP3 H152835 9.160 6.320 3.115 -1.2853 -0.5207 -0.6137 32087TIP3 H252836 9.050 6.373 3.025 -0.4202 0.4733 -1.1101 32088TIP3 OH252837 10.286 6.464 4.704 -0.5266 -0.6078 0.1395 32088TIP3 H152838 10.199 6.491 4.675 0.1071 0.6707 -0.6685 32088TIP3 H252839 10.334 6.448 4.623 0.6141 0.8407 0.4901 32089TIP3 OH252840 8.701 1.358 0.310 -0.1762 0.2707 0.1890 32089TIP3 H152841 8.795 1.352 0.324 0.3251 -0.2183 -2.7645 32089TIP3 H252842 8.684 1.301 0.235 -2.3315 2.6453 -1.2848 32090TIP3 OH252843 4.394 8.621 0.642 -0.1230 -0.0673 -0.0233 32090TIP3 H152844 4.442 8.563 0.583 -0.6990 0.4448 -1.0234 32090TIP3 H252845 4.453 8.695 0.656 -0.8132 0.8550 -1.7449 32091TIP3 OH252846 3.651 9.206 4.466 0.8087 -0.2718 -0.1807 32091TIP3 H152847 3.641 9.162 4.382 -0.8904 0.6052 -0.4708 32091TIP3 H252848 3.665 9.135 4.529 -2.2361 -1.3590 -0.5758 32092TIP3 OH252849 1.889 5.010 4.386 0.3682 0.1428 -0.7110 32092TIP3 H152850 1.886 5.060 4.467 1.1853 -1.5680 0.4276 32092TIP3 H252851 1.946 5.061 4.328 0.7408 0.7949 0.2219 32093TIP3 OH252852 2.227 10.553 3.759 -0.6757 -0.8500 -0.5752 32093TIP3 H152853 2.307 10.526 3.714 0.4102 -1.4837 1.6344 32093TIP3 H252854 2.228 10.649 3.755 -0.3110 -0.8798 -1.3639 32094TIP3 OH252855 10.560 0.522 0.742 0.0844 -0.5612 -0.8768 32094TIP3 H152856 10.475 0.481 0.754 0.6724 -1.4170 0.6002 32094TIP3 H252857 10.551 0.609 0.782 0.1272 -0.9446 -0.0318 32095TIP3 OH252858 4.799 3.884 1.323 -0.0363 -0.4407 0.5410 32095TIP3 H152859 4.761 3.908 1.407 0.0497 0.0447 0.4438 32095TIP3 H252860 4.893 3.877 1.340 0.3139 2.0277 -0.0146 32096TIP3 OH252861 6.766 1.921 3.625 0.0135 -0.1525 -0.2251 32096TIP3 H152862 6.842 1.885 3.671 -0.6957 -0.4108 0.7940 32096TIP3 H252863 6.758 1.868 3.546 -0.4409 -1.6514 0.7773 32097TIP3 OH252864 8.273 8.401 2.949 0.2757 -0.0956 -0.0560 32097TIP3 H152865 8.352 8.392 2.896 0.7098 1.4857 0.2547 32097TIP3 H252866 8.302 8.380 3.038 0.4429 0.7776 0.1065 32098TIP3 OH252867 4.726 7.920 12.447 -0.2960 0.7360 0.2355 32098TIP3 H152868 4.669 7.861 12.396 0.5085 -0.3444 0.5449 32098TIP3 H252869 4.813 7.909 12.408 -0.1928 2.0260 0.0630 32099TIP3 OH252870 10.814 4.565 0.221 0.2711 -0.2644 0.5253 32099TIP3 H152871 10.813 4.492 0.158 0.6118 -0.1874 0.4264 32099TIP3 H252872 10.856 4.636 0.173 -0.7632 0.2427 0.3579 32100TIP3 OH252873 10.162 0.018 12.470 0.0558 0.0382 -0.2224 32100TIP3 H152874 10.165 0.067 12.387 0.3177 1.2512 0.4746 32100TIP3 H252875 10.199 -0.067 12.449 2.8557 1.2769 -0.7630 32101TIP3 OH252876 9.179 0.795 12.523 0.1937 -0.1810 -0.2537 32101TIP3 H152877 9.172 0.748 12.606 -0.1830 -1.3310 -0.9227 32101TIP3 H252878 9.244 0.748 12.472 -1.1832 -0.8609 -1.4743 32102TIP3 OH252879 11.043 10.064 4.494 0.5625 -0.0851 0.0958 32102TIP3 H152880 11.044 10.154 4.526 0.8799 -0.9446 2.7133 32102TIP3 H252881 10.951 10.048 4.471 0.1369 0.3139 1.4518 32103TIP3 OH252882 1.525 8.292 9.513 -0.2544 -0.0071 -0.7982 32103TIP3 H152883 1.604 8.336 9.481 0.2636 0.8836 1.5046 32103TIP3 H252884 1.453 8.338 9.470 0.3479 2.2052 0.3977 32104TIP3 OH252885 5.268 0.902 0.911 -0.1358 0.0634 -0.2383 32104TIP3 H152886 5.280 0.930 0.821 -2.5333 1.1463 -0.3039 32104TIP3 H252887 5.250 0.808 0.905 -0.6612 0.2027 -0.9285 32105TIP3 OH252888 8.780 5.479 12.174 0.0296 -0.0556 0.0977 32105TIP3 H152889 8.777 5.383 12.169 -0.9998 -0.0127 -0.4958 32105TIP3 H252890 8.855 5.498 12.230 -0.9847 -1.2746 1.9759 32106TIP3 OH252891 2.304 7.665 3.855 -0.0097 -0.5699 0.0571 32106TIP3 H152892 2.224 7.616 3.837 -0.6353 -0.3536 2.0442 32106TIP3 H252893 2.299 7.742 3.798 -1.9637 0.1879 1.1812 32107TIP3 OH252894 0.889 3.684 4.335 0.0519 -0.2642 0.2812 32107TIP3 H152895 0.915 3.607 4.286 2.4911 -0.1235 1.2128 32107TIP3 H252896 0.805 3.710 4.297 2.2994 0.7015 -4.8732 32108TIP3 OH252897 8.988 5.130 3.156 -0.5616 -0.2830 -0.6672 32108TIP3 H152898 9.072 5.094 3.183 -1.3754 -1.6923 0.1641 32108TIP3 H252899 8.993 5.223 3.178 0.5304 -0.4786 -0.0134 32109TIP3 OH252900 0.935 8.150 10.256 -0.4172 0.5736 -0.1839 32109TIP3 H152901 1.008 8.209 10.236 -1.1912 1.1929 -1.3356 32109TIP3 H252902 0.878 8.201 10.314 1.0410 -0.6612 2.5185 32110TIP3 OH252903 11.292 8.898 2.768 -0.2490 -0.1720 0.0238 32110TIP3 H152904 11.326 8.836 2.704 0.4106 -0.4094 0.5987 32110TIP3 H252905 11.359 8.903 2.836 0.0935 1.7915 -0.4062 32111TIP3 OH252906 1.263 0.016 1.711 0.1050 -0.0618 0.3362 32111TIP3 H152907 1.262 0.107 1.740 0.9917 0.3206 -0.7560 32111TIP3 H252908 1.235 -0.034 1.788 0.7491 1.0361 1.3225 32112TIP3 OH252909 9.046 9.101 12.638 0.4199 0.0845 0.1290 32112TIP3 H152910 8.979 9.033 12.647 0.6901 0.0418 2.4753 32112TIP3 H252911 8.997 9.183 12.638 0.1626 -0.0217 -1.7834 32113TIP3 OH252912 1.802 10.246 13.057 0.8513 0.4324 -0.2881 32113TIP3 H152913 1.759 10.173 13.101 2.5484 -0.0865 0.5775 32113TIP3 H252914 1.807 10.314 13.124 -2.4499 2.2141 -1.5856 32114TIP3 OH252915 0.806 11.540 2.757 -0.3611 0.0302 -0.1545 32114TIP3 H152916 0.829 11.623 2.798 2.2490 -0.4550 -0.4903 32114TIP3 H252917 0.710 11.538 2.759 -0.4650 2.6520 0.5792 32115TIP3 OH252918 1.531 5.832 3.525 0.4521 -0.2790 -0.4194 32115TIP3 H152919 1.547 5.863 3.436 0.7204 -0.6552 -0.5057 32115TIP3 H252920 1.615 5.844 3.570 1.6703 -3.8659 -1.3420 32116TIP3 OH252921 5.713 9.053 0.579 0.2008 0.4322 0.3668 32116TIP3 H152922 5.628 9.086 0.549 0.4447 0.3541 -0.4490 32116TIP3 H252923 5.724 8.970 0.532 0.7398 0.4554 0.4464 32117TIP3 OH252924 0.471 8.711 12.281 -0.2542 0.3403 0.0185 32117TIP3 H152925 0.540 8.777 12.276 -0.7385 0.9086 0.6099 32117TIP3 H252926 0.455 8.700 12.375 -2.2331 1.5933 -0.1161 32118TIP3 OH252927 7.118 7.861 11.967 0.4179 0.2951 -0.4788 32118TIP3 H152928 7.046 7.905 11.922 0.7450 -1.0653 -2.4443 32118TIP3 H252929 7.085 7.845 12.056 -1.7255 -0.3472 -1.3440 32119TIP3 OH252930 11.482 3.626 9.877 0.1885 0.2504 -0.0909 32119TIP3 H152931 11.391 3.599 9.884 0.5403 -0.6065 1.5206 32119TIP3 H252932 11.533 3.552 9.909 1.3703 1.3902 0.7912 32120TIP3 OH252933 1.289 1.358 2.178 -0.7767 0.2651 0.0957 32120TIP3 H152934 1.364 1.340 2.235 1.4520 1.6620 -2.1945 32120TIP3 H252935 1.310 1.315 2.096 -2.3767 0.9528 -0.7143 32121TIP3 OH252936 10.168 5.271 4.569 0.0298 -0.1019 -0.0639 32121TIP3 H152937 10.132 5.259 4.657 0.4105 -0.7173 0.0159 32121TIP3 H252938 10.116 5.341 4.531 -0.4529 -0.1579 0.4825 32122TIP3 OH252939 6.240 2.568 1.767 -0.0664 -0.3603 0.2164 32122TIP3 H152940 6.252 2.640 1.705 -1.1644 -0.4331 -0.1126 32122TIP3 H252941 6.292 2.497 1.730 2.5482 0.7570 1.5147 32123TIP3 OH252942 9.182 9.305 4.105 -0.0029 -0.4263 -0.4429 32123TIP3 H152943 9.104 9.325 4.158 0.7954 -1.3500 1.1380 32123TIP3 H252944 9.165 9.219 4.068 -0.8764 0.5111 -2.3985 32124TIP3 OH252945 10.065 10.056 1.064 0.4628 -0.3978 -0.2340 32124TIP3 H152946 10.012 9.986 1.027 2.4824 -1.0940 -2.0290 32124TIP3 H252947 10.149 10.015 1.083 0.7176 0.8703 1.5852 32125TIP3 OH252948 10.783 7.900 1.208 -0.6938 0.2298 -0.1376 32125TIP3 H152949 10.848 7.953 1.254 0.2989 1.0649 -2.3632 32125TIP3 H252950 10.737 7.962 1.152 -0.3266 -1.0351 -1.9147 32126TIP3 OH252951 5.649 6.758 3.434 0.5110 0.1476 -0.3694 32126TIP3 H152952 5.736 6.719 3.440 0.4820 -0.1688 -1.7211 32126TIP3 H252953 5.634 6.796 3.521 0.1778 -3.5746 1.3820 32127TIP3 OH252954 0.473 6.720 10.410 -0.0930 -0.1098 -0.1104 32127TIP3 H152955 0.567 6.700 10.419 0.0490 1.0578 1.5869 32127TIP3 H252956 0.431 6.636 10.395 1.0534 -0.9091 0.9633 32128TIP3 OH252957 3.055 5.334 1.120 -0.5955 0.2824 0.2837 32128TIP3 H152958 3.089 5.422 1.107 0.2809 -0.0386 0.3366 32128TIP3 H252959 3.063 5.319 1.214 -1.1589 0.3054 0.3400 32129TIP3 OH252960 5.254 10.864 0.458 -0.4695 -0.0892 0.3524 32129TIP3 H152961 5.324 10.807 0.429 0.6967 0.8493 1.2351 32129TIP3 H252962 5.272 10.879 0.551 -2.1986 -0.3349 0.7670 32130TIP3 OH252963 5.200 4.462 9.792 -0.4225 0.2327 -0.2528 32130TIP3 H152964 5.272 4.408 9.761 0.3812 1.2109 -0.1471 32130TIP3 H252965 5.176 4.516 9.716 1.1136 2.1671 0.5465 32131TIP3 OH252966 0.045 6.940 3.058 0.6846 0.2147 -0.7802 32131TIP3 H152967 0.128 6.911 3.018 0.5298 -2.1290 0.3973 32131TIP3 H252968 0.002 6.858 3.084 -1.1100 1.4728 0.3956 32132TIP3 OH252969 6.689 2.185 3.468 -0.1120 0.3560 -0.0989 32132TIP3 H152970 6.747 2.245 3.421 1.1525 -1.3690 -0.8446 32132TIP3 H252971 6.743 2.107 3.484 -1.2934 -0.1110 1.9836 32133TIP3 OH252972 1.984 0.341 12.389 -0.0834 0.4819 -0.4953 32133TIP3 H152973 1.967 0.315 12.479 -1.8329 1.3496 -0.5340 32133TIP3 H252974 1.929 0.283 12.336 -0.9174 1.5235 -0.8197 32134TIP3 OH252975 7.942 10.395 1.964 -0.0536 0.6359 -0.1983 32134TIP3 H152976 8.019 10.452 1.974 -0.1379 1.0715 -1.8231 32134TIP3 H252977 7.882 10.446 1.910 -0.7536 -0.4189 -0.4304 32135TIP3 OH252978 6.289 1.849 3.191 -0.8227 -0.5034 0.1755 32135TIP3 H152979 6.196 1.863 3.176 -0.6029 -0.2020 -0.9539 32135TIP3 H252980 6.306 1.892 3.275 -0.9283 2.9614 -1.4268 32136TIP3 OH252981 8.768 10.842 2.832 0.0992 -0.0829 -0.6043 32136TIP3 H152982 8.740 10.768 2.885 -0.9349 -0.5924 -1.8140 32136TIP3 H252983 8.701 10.909 2.846 1.7059 1.1872 1.5154 32137TIP3 OH252984 1.034 5.924 2.689 0.3914 0.0860 0.5142 32137TIP3 H152985 0.968 5.951 2.625 -0.4739 -0.8760 0.9742 32137TIP3 H252986 0.984 5.897 2.766 1.2807 -1.2315 0.6686 32138TIP3 OH252987 3.332 0.455 3.523 -0.4975 -0.1655 0.0998 32138TIP3 H152988 3.244 0.426 3.547 -0.2693 0.0245 1.2014 32138TIP3 H252989 3.370 0.381 3.477 -1.1602 -0.3182 -0.2219 32139TIP3 OH252990 1.460 11.278 3.194 0.1034 -0.3533 0.1423 32139TIP3 H152991 1.453 11.235 3.109 -0.7556 0.8333 -0.4298 32139TIP3 H252992 1.535 11.336 3.186 -0.8483 0.8534 -0.3567 32140TIP3 OH252993 8.556 4.060 12.261 0.2701 -0.4416 -0.0671 32140TIP3 H152994 8.564 4.046 12.355 -2.5173 0.8745 0.4474 32140TIP3 H252995 8.643 4.092 12.235 1.2604 -1.3323 1.9056 32141TIP3 OH252996 9.590 10.927 11.247 0.8181 -0.2296 0.3664 32141TIP3 H152997 9.634 10.990 11.305 1.9224 -1.4607 0.9190 32141TIP3 H252998 9.501 10.920 11.283 0.9329 0.3796 0.8026 32142TIP3 OH252999 11.135 4.691 8.895 -0.1349 0.8392 -0.2808 32142TIP3 H153000 11.046 4.658 8.886 -0.3035 1.1555 0.2313 32142TIP3 H253001 11.159 4.718 8.806 0.0585 -0.7613 -0.7504 32143TIP3 OH253002 0.042 10.884 1.529 0.3232 0.3877 0.3352 32143TIP3 H153003 0.000 10.894 1.615 -1.6561 -0.5596 -0.4592 32143TIP3 H253004 0.088 10.800 1.535 -2.0773 -1.0467 -0.3453 32144TIP3 OH253005 1.181 1.688 4.585 -0.0696 0.2115 0.4524 32144TIP3 H153006 1.215 1.761 4.534 0.5476 1.0647 2.0034 32144TIP3 H253007 1.205 1.709 4.676 -0.3081 -1.6804 1.0022 32145TIP3 OH253008 10.485 0.028 2.377 -0.5065 -0.3093 -0.1879 32145TIP3 H153009 10.500 -0.034 2.448 -1.2135 -0.0357 0.2085 32145TIP3 H253010 10.563 0.020 2.322 0.2941 -0.1410 0.8932 32146TIP3 OH253011 1.222 5.604 0.493 0.5379 -0.1326 0.2361 32146TIP3 H153012 1.173 5.682 0.465 1.4156 1.2609 2.3662 32146TIP3 H253013 1.168 5.565 0.561 1.5715 0.4894 1.4498 32147TIP3 OH253014 4.981 10.285 13.550 -0.6059 -0.0811 -0.5211 32147TIP3 H153015 5.007 10.202 13.589 0.3611 0.5649 0.2560 32147TIP3 H253016 5.004 10.276 13.457 -0.2326 -0.5719 -0.3857 32148TIP3 OH253017 1.961 9.911 0.141 -0.2029 -0.5076 -0.2675 32148TIP3 H153018 2.054 9.932 0.140 -0.4744 0.7626 -0.7567 32148TIP3 H253019 1.922 9.969 0.076 -1.4902 -0.2014 0.7256 32149TIP3 OH253020 2.787 3.867 11.965 0.0109 -0.6305 0.7377 32149TIP3 H153021 2.733 3.902 12.036 1.0703 0.0718 1.2249 32149TIP3 H253022 2.840 3.799 12.006 -2.2345 -3.1544 -0.2620 32150TIP3 OH253023 9.594 7.714 1.695 -0.0376 0.2698 0.2759 32150TIP3 H153024 9.609 7.659 1.772 -2.0517 -2.5194 -1.1637 32150TIP3 H253025 9.661 7.686 1.633 0.6521 1.4791 0.4347 32151TIP3 OH253026 3.440 10.236 1.757 0.3474 -0.1362 0.4035 32151TIP3 H153027 3.398 10.322 1.760 -0.9874 -0.7771 0.7355 32151TIP3 H253028 3.478 10.224 1.844 -0.9311 -0.5796 0.9132 32152TIP3 OH253029 1.130 6.729 3.642 -0.0665 -0.0214 -0.0559 32152TIP3 H153030 1.053 6.732 3.699 -0.8054 -0.4572 -0.9925 32152TIP3 H253031 1.204 6.747 3.700 -0.9333 1.1445 0.7431 32153TIP3 OH253032 2.707 1.736 8.760 0.1237 0.0508 0.2048 32153TIP3 H153033 2.783 1.704 8.712 0.1738 -0.0670 0.3628 32153TIP3 H253034 2.648 1.771 8.692 1.0531 1.7171 0.2015 32154TIP3 OH253035 8.435 10.796 3.090 0.8370 -0.0310 0.6526 32154TIP3 H153036 8.378 10.784 3.014 2.5365 -1.4332 -0.4979 32154TIP3 H253037 8.389 10.858 3.145 -1.3705 -0.4196 -0.6188 32155TIP3 OH253038 8.780 7.096 4.241 0.5278 -0.0614 0.1526 32155TIP3 H153039 8.708 7.158 4.250 -2.4530 -3.2322 0.3743 32155TIP3 H253040 8.785 7.077 4.148 1.0432 0.0780 0.1471 32156TIP3 OH253041 3.181 0.811 1.220 -0.2738 -0.5010 -0.1544 32156TIP3 H153042 3.171 0.716 1.211 -1.5750 -0.1917 -3.0277 32156TIP3 H253043 3.267 0.829 1.182 -0.5553 -0.4149 -0.7555 32157TIP3 OH253044 10.342 8.428 1.972 0.4533 0.2461 0.4711 32157TIP3 H153045 10.268 8.428 1.911 2.3545 -0.5797 -1.9978 32157TIP3 H253046 10.304 8.400 2.055 -1.9287 -0.5160 -0.7584 32158TIP3 OH253047 8.445 5.521 2.163 -0.3161 -0.1349 0.0746 32158TIP3 H153048 8.479 5.575 2.235 0.7459 -0.7253 0.0366 32158TIP3 H253049 8.504 5.540 2.090 -1.5152 0.6362 -0.7405 32159TIP3 OH253050 9.607 7.523 4.671 -0.0081 0.0471 -0.3373 32159TIP3 H153051 9.619 7.571 4.752 -0.4553 -1.9472 0.9813 32159TIP3 H253052 9.532 7.565 4.629 -0.4125 0.4917 0.7922 32160TIP3 OH253053 2.091 4.473 0.884 -0.8248 0.0993 0.2037 32160TIP3 H153054 2.174 4.427 0.895 -0.6817 -0.3128 -2.1079 32160TIP3 H253055 2.115 4.566 0.882 -0.2134 -0.0602 -1.5816 32161TIP3 OH253056 5.055 8.218 12.556 0.3963 -0.1105 0.1660 32161TIP3 H153057 5.039 8.288 12.620 0.5130 -0.3017 0.4103 32161TIP3 H253058 5.144 8.188 12.575 0.6710 0.2744 -0.5254 32162TIP3 OH253059 2.138 9.323 0.760 0.7611 -0.0828 0.0695 32162TIP3 H153060 2.078 9.313 0.834 1.3189 -0.9346 0.4162 32162TIP3 H253061 2.157 9.417 0.758 -0.3095 0.1503 0.1632 32163TIP3 OH253062 5.882 5.543 1.740 -0.1157 -0.2316 -0.2464 32163TIP3 H153063 5.818 5.610 1.764 0.0969 0.4854 -1.5907 32163TIP3 H253064 5.955 5.592 1.703 1.1759 -1.0451 1.1075 32164TIP3 OH253065 9.875 5.938 2.356 -0.2291 0.4734 0.2741 32164TIP3 H153066 9.969 5.949 2.341 -0.3223 0.7585 -0.1098 32164TIP3 H253067 9.833 6.005 2.303 -0.7436 -0.8959 -1.1289 32165TIP3 OH253068 4.613 5.696 10.088 -0.5152 0.0533 0.4029 32165TIP3 H153069 4.675 5.662 10.023 0.6223 -1.5369 2.2028 32165TIP3 H253070 4.592 5.784 10.058 1.2930 -0.0090 -1.2038 32166TIP3 OH253071 0.438 2.740 12.227 0.3796 -0.3172 -0.7173 32166TIP3 H153072 0.423 2.675 12.295 0.7509 0.9800 0.6520 32166TIP3 H253073 0.355 2.744 12.179 0.3227 -1.7046 -0.7553 32167TIP3 OH253074 7.603 5.167 12.266 -0.1400 -0.1430 -0.2496 32167TIP3 H153075 7.615 5.260 12.286 0.7458 -0.1457 -0.6905 32167TIP3 H253076 7.692 5.134 12.252 -0.5522 -0.5750 -2.2370 32168TIP3 OH253077 1.083 5.056 3.031 -0.0888 -0.4060 0.1061 32168TIP3 H153078 1.111 5.070 2.941 -0.1658 0.3122 0.1873 32168TIP3 H253079 1.108 5.136 3.077 -0.9293 -0.3568 0.5066 32169TIP3 OH253080 5.278 8.421 4.695 -0.2442 -0.3396 -0.6587 32169TIP3 H153081 5.273 8.359 4.768 1.6245 0.0009 -0.1980 32169TIP3 H253082 5.303 8.504 4.736 -1.6342 0.4874 -1.4077 32170TIP3 OH253083 9.995 11.236 0.332 -0.0582 -0.6273 0.3077 32170TIP3 H153084 9.996 11.316 0.385 -0.9233 -0.1186 -0.4133 32170TIP3 H253085 10.022 11.265 0.245 0.2987 -1.2586 0.2010 32171TIP3 OH253086 11.382 1.972 10.257 0.7154 -0.1305 -0.1614 32171TIP3 H153087 11.324 1.895 10.254 1.2240 -0.5176 -0.2936 32171TIP3 H253088 11.463 1.939 10.297 1.0419 0.2711 -0.4827 32172TIP3 OH253089 2.500 4.870 1.280 -0.6339 -0.1969 -0.2796 32172TIP3 H153090 2.583 4.855 1.324 -0.4417 0.5680 -0.3600 32172TIP3 H253091 2.482 4.789 1.233 -0.0650 -0.4598 -0.0509 32173TIP3 OH253092 8.205 9.654 5.139 -0.2422 -0.0079 0.2134 32173TIP3 H153093 8.285 9.622 5.098 -0.7049 0.7551 -1.3613 32173TIP3 H253094 8.232 9.732 5.187 -0.3124 1.4094 -1.9222 32174TIP3 OH253095 7.287 8.872 2.497 0.0797 0.0209 0.4505 32174TIP3 H153096 7.376 8.837 2.509 -0.3414 -1.9621 -1.5616 32174TIP3 H253097 7.283 8.896 2.405 -1.2180 0.9750 0.7349 32175TIP3 OH253098 7.151 5.086 5.109 0.4330 -0.1894 -0.1454 32175TIP3 H153099 7.064 5.069 5.075 0.2948 -1.2572 0.6808 32175TIP3 H253100 7.182 5.001 5.140 0.3254 0.7185 2.8051 32176TIP3 OH253101 2.320 6.224 5.455 0.4203 -0.1750 0.0205 32176TIP3 H153102 2.264 6.288 5.412 0.0083 -0.7167 -0.2529 32176TIP3 H253103 2.409 6.255 5.437 0.2341 1.0526 1.0057 32177TIP3 OH253104 4.731 2.428 3.178 -0.5510 -0.3374 -0.1440 32177TIP3 H153105 4.761 2.404 3.266 0.4323 2.3713 0.3547 32177TIP3 H253106 4.727 2.344 3.131 1.3681 -1.6009 1.7306 32178TIP3 OH253107 9.088 9.261 11.611 0.1288 -0.1844 0.3093 32178TIP3 H153108 9.057 9.280 11.700 -1.3439 1.5946 -0.5172 32178TIP3 H253109 9.081 9.344 11.565 -0.5183 -1.3666 -1.8549 32179TIP3 OH253110 0.860 6.138 0.969 -0.3835 0.1044 0.1917 32179TIP3 H153111 0.881 6.046 0.952 -0.9341 -0.1473 0.8312 32179TIP3 H253112 0.782 6.154 0.916 -2.2017 -0.7272 2.4401 32180TIP3 OH253113 9.765 1.716 2.206 0.4621 -0.6594 -0.3349 32180TIP3 H153114 9.741 1.805 2.229 1.3057 -0.7749 1.0873 32180TIP3 H253115 9.823 1.726 2.130 0.1132 -0.0455 -0.5271 32181TIP3 OH253116 2.283 9.479 3.748 -0.7673 -0.3198 -0.5039 32181TIP3 H153117 2.274 9.565 3.790 -2.2883 -1.1593 1.0086 32181TIP3 H253118 2.377 9.461 3.750 -0.5666 0.7347 0.3586 32182TIP3 OH253119 11.408 5.907 2.496 -0.5497 0.3224 -0.0558 32182TIP3 H153120 11.439 5.843 2.433 -0.1393 0.1910 0.2777 32182TIP3 H253121 11.440 5.876 2.580 -3.3270 -0.9534 0.6163 32183TIP3 OH253122 4.244 2.209 4.415 -0.7098 -0.2112 -0.1901 32183TIP3 H153123 4.287 2.177 4.495 0.4269 -1.2644 -1.1652 32183TIP3 H253124 4.194 2.285 4.443 1.4406 0.8271 1.1453 32184TIP3 OH253125 10.942 8.844 13.606 0.2521 0.0933 -0.0998 32184TIP3 H153126 10.941 8.816 13.515 -1.8340 0.2636 -0.1774 32184TIP3 H253127 10.980 8.932 13.604 -2.0282 1.1330 -1.2047 32185TIP3 OH253128 2.931 11.114 3.508 -0.3304 0.1064 -0.2997 32185TIP3 H153129 2.887 11.030 3.498 -2.5698 1.2350 -0.3770 32185TIP3 H253130 2.988 11.121 3.431 1.4715 -2.1508 0.6897 32186TIP3 OH253131 10.761 9.089 3.880 0.3449 0.4689 0.4694 32186TIP3 H153132 10.673 9.054 3.867 0.2490 1.3111 -1.5536 32186TIP3 H253133 10.819 9.019 3.852 0.2613 0.5328 0.1297 32187TIP3 OH253134 10.753 1.507 9.680 -0.1406 0.1810 0.3397 32187TIP3 H153135 10.706 1.560 9.744 0.2154 -0.4277 1.1272 32187TIP3 H253136 10.767 1.566 9.606 -1.7929 0.4765 0.2322 32188TIP3 OH253137 3.551 10.304 2.460 0.0391 0.0544 0.2900 32188TIP3 H153138 3.644 10.324 2.459 -0.0440 0.4502 0.1078 32188TIP3 H253139 3.519 10.341 2.543 0.1066 -0.4063 0.5305 32189TIP3 OH253140 0.727 4.784 4.243 0.2773 0.4850 0.6965 32189TIP3 H153141 0.790 4.714 4.263 1.2110 1.2129 0.4018 32189TIP3 H253142 0.676 4.794 4.323 0.1606 -0.4994 0.7579 32190TIP3 OH253143 8.575 10.170 2.156 0.1818 -0.6303 -0.5838 32190TIP3 H153144 8.575 10.099 2.220 0.3105 0.3680 0.5473 32190TIP3 H253145 8.632 10.138 2.086 1.1155 -1.1980 0.4061 32191TIP3 OH253146 2.859 9.014 12.627 0.3903 0.0251 0.0108 32191TIP3 H153147 2.829 8.923 12.628 -0.7456 0.3933 0.2151 32191TIP3 H253148 2.874 9.035 12.719 0.0252 0.2484 0.0189 32192TIP3 OH253149 8.355 3.829 0.199 -0.4562 0.5799 -0.2752 32192TIP3 H153150 8.414 3.904 0.196 0.7033 -0.3522 -1.5302 32192TIP3 H253151 8.289 3.854 0.265 1.1821 1.7407 1.0205 32193TIP3 OH253152 8.877 2.847 11.513 0.2969 0.2051 -0.1042 32193TIP3 H153153 8.910 2.913 11.573 1.2506 0.3059 -0.7146 32193TIP3 H253154 8.941 2.845 11.441 -0.8440 0.1435 -1.1542 32194TIP3 OH253155 8.341 7.988 1.104 -0.5481 0.3486 -0.9747 32194TIP3 H153156 8.409 7.968 1.170 0.0759 -0.4521 -1.8277 32194TIP3 H253157 8.331 7.906 1.056 -2.1959 0.4427 -0.8257 32195TIP3 OH253158 8.285 7.009 12.539 -0.2257 -0.5642 0.2473 32195TIP3 H153159 8.241 7.067 12.602 -1.2474 0.0118 -0.9649 32195TIP3 H253160 8.367 7.053 12.519 -0.1272 -0.4983 0.7834 32196TIP3 OH253161 9.590 0.317 1.929 0.3871 0.2118 -0.3239 32196TIP3 H153162 9.675 0.275 1.917 0.1583 -0.7933 1.1254 32196TIP3 H253163 9.527 0.246 1.914 -0.0685 0.3412 0.8490 32197TIP3 OH253164 2.067 9.846 3.377 0.0550 0.0657 -0.2624 32197TIP3 H153165 1.981 9.818 3.410 0.4890 -0.9300 0.0672 32197TIP3 H253166 2.093 9.776 3.317 0.6233 0.3865 -0.3952 32198TIP3 OH253167 6.785 10.433 12.147 -0.2828 0.4274 0.0357 32198TIP3 H153168 6.720 10.431 12.218 -0.7753 -0.4598 -0.4214 32198TIP3 H253169 6.758 10.363 12.088 0.1213 1.1489 -1.0381 32199TIP3 OH253170 9.147 3.581 0.805 -0.5295 -0.1487 -0.0200 32199TIP3 H153171 9.115 3.542 0.887 0.8335 1.5623 1.4008 32199TIP3 H253172 9.069 3.591 0.751 -1.8567 0.6948 1.9500 32200TIP3 OH253173 3.709 11.094 2.779 0.3036 0.5935 0.4636 32200TIP3 H153174 3.783 11.062 2.728 -1.1823 -0.5530 -1.0365 32200TIP3 H253175 3.722 11.055 2.866 -0.1625 -2.1852 -0.6394 32201TIP3 OH253176 0.903 0.589 2.649 -0.1284 -0.8427 0.0054 32201TIP3 H153177 0.809 0.591 2.667 0.0408 -3.3850 1.6385 32201TIP3 H253178 0.944 0.606 2.734 0.9291 0.4169 -0.7238 32202TIP3 OH253179 4.583 9.748 11.160 0.2082 -0.1637 0.0193 32202TIP3 H153180 4.603 9.734 11.253 -1.3033 -2.0902 0.1298 32202TIP3 H253181 4.641 9.687 11.114 -1.7294 -2.1832 0.0425 32203TIP3 OH253182 0.865 10.578 0.374 0.3504 -0.1145 -0.2849 32203TIP3 H153183 0.933 10.510 0.369 -0.3079 -0.7046 -1.3398 32203TIP3 H253184 0.904 10.645 0.430 0.8023 -1.5985 1.2828 32204TIP3 OH253185 3.183 4.273 1.568 0.4023 0.0260 -0.9776 32204TIP3 H153186 3.252 4.290 1.632 0.1655 -0.8870 -0.4620 32204TIP3 H253187 3.228 4.272 1.484 0.3076 4.1137 -1.2419 32205TIP3 OH253188 8.702 5.825 4.388 0.4949 -0.2188 0.4718 32205TIP3 H153189 8.666 5.745 4.426 1.7340 -1.1695 -0.2651 32205TIP3 H253190 8.672 5.823 4.297 0.5670 0.1339 0.4395 32206TIP3 OH253191 10.108 4.834 1.542 -0.2245 -0.2303 -0.0234 32206TIP3 H153192 10.170 4.788 1.485 0.3022 -0.2568 0.5536 32206TIP3 H253193 10.030 4.779 1.544 0.2693 -0.9329 0.3801 32207TIP3 OH253194 6.044 7.978 3.644 0.7655 0.6948 0.2672 32207TIP3 H153195 5.974 8.042 3.633 0.9090 0.7516 -0.3612 32207TIP3 H253196 6.116 8.027 3.683 1.4416 1.3249 -1.6629 32208TIP3 OH253197 2.204 6.915 12.305 0.0270 -1.0228 -0.2096 32208TIP3 H153198 2.235 6.836 12.349 0.4024 -0.8959 -0.2374 32208TIP3 H253199 2.255 6.986 12.345 0.8609 -0.9809 -1.3124 32209TIP3 OH253200 2.253 10.043 13.599 -0.0115 0.3955 0.0186 32209TIP3 H153201 2.310 10.113 13.566 -0.2586 0.8025 0.4383 32209TIP3 H253202 2.298 9.962 13.574 -0.0587 0.6875 -1.0600 32210TIP3 OH253203 7.188 5.445 1.124 -0.6858 -0.0571 -0.0674 32210TIP3 H153204 7.224 5.358 1.141 -0.5294 0.3395 1.9452 32210TIP3 H253205 7.229 5.472 1.042 -0.6970 -1.8412 -0.7117 32211TIP3 OH253206 1.561 7.302 4.493 -0.1190 0.6690 0.1715 32211TIP3 H153207 1.577 7.274 4.583 0.9156 -0.1169 -0.2301 32211TIP3 H253208 1.644 7.285 4.448 -0.7700 0.6012 -1.0430 32212TIP3 OH253209 5.837 7.306 13.324 0.5973 0.1262 -0.3408 32212TIP3 H153210 5.754 7.321 13.278 0.6435 -0.4207 -0.6121 32212TIP3 H253211 5.904 7.313 13.256 0.6496 -0.8834 -0.4083 32213TIP3 OH253212 3.287 3.762 2.856 0.7009 -0.5411 0.1804 32213TIP3 H153213 3.289 3.767 2.951 -2.2350 2.1244 0.2779 32213TIP3 H253214 3.376 3.783 2.828 1.0201 1.4422 2.3741 32214TIP3 OH253215 9.481 2.315 12.327 0.3701 0.4097 -0.1794 32214TIP3 H153216 9.411 2.326 12.262 -1.0293 1.9059 1.4808 32214TIP3 H253217 9.468 2.227 12.362 2.0629 -1.0318 -2.8374 32215TIP3 OH253218 1.610 0.145 1.444 -0.0318 -0.4302 -0.2555 32215TIP3 H153219 1.530 0.117 1.400 0.2686 -1.2669 -0.2746 32215TIP3 H253220 1.675 0.151 1.373 0.8488 -3.2096 0.2032 32216TIP3 OH253221 10.116 9.886 3.799 -0.2683 0.6193 0.3183 32216TIP3 H153222 10.200 9.929 3.818 -0.6523 1.0301 1.1509 32216TIP3 H253223 10.058 9.959 3.776 0.0844 0.1742 -2.2081 32217TIP3 OH253224 11.284 5.349 9.759 -0.1994 0.0266 0.2274 32217TIP3 H153225 11.194 5.317 9.767 0.3127 -0.9511 2.6785 32217TIP3 H253226 11.339 5.271 9.766 0.9154 0.8685 1.2770 32218TIP3 OH253227 7.685 8.732 4.159 -0.1545 0.7845 -0.2166 32218TIP3 H153228 7.633 8.702 4.084 -0.3537 -0.1803 0.2863 32218TIP3 H253229 7.626 8.724 4.234 0.3225 0.8633 0.1735 32219TIP3 OH253230 4.206 5.911 11.140 0.0724 -0.4806 -0.1380 32219TIP3 H153231 4.190 5.827 11.183 2.2355 -0.0347 1.7495 32219TIP3 H253232 4.223 5.889 11.049 0.7875 -2.1351 0.3568 32220TIP3 OH253233 10.812 3.903 4.267 0.5980 -0.2349 0.1183 32220TIP3 H153234 10.856 3.893 4.351 -1.4189 -1.2597 1.1216 32220TIP3 H253235 10.738 3.843 4.271 1.1021 -1.2372 -2.9065 32221TIP3 OH253236 10.361 0.839 3.070 -0.2008 -0.7274 -0.3313 32221TIP3 H153237 10.447 0.866 3.039 -0.0815 -1.6548 -0.8157 32221TIP3 H253238 10.322 0.793 2.997 -0.9217 -0.7398 0.0520 32222TIP3 OH253239 6.118 1.624 13.171 -0.1870 0.3046 0.3269 32222TIP3 H153240 6.095 1.671 13.251 -1.7706 1.3616 -0.6865 32222TIP3 H253241 6.127 1.692 13.104 2.2044 -0.4495 -0.2188 32223TIP3 OH253242 10.378 10.859 9.884 -0.1662 0.0207 -0.0336 32223TIP3 H153243 10.450 10.894 9.936 -1.1343 1.5758 0.3274 32223TIP3 H253244 10.389 10.764 9.888 -0.5257 0.0060 3.5205 32224TIP3 OH253245 10.633 6.441 1.404 -0.5614 0.5616 0.2045 32224TIP3 H153246 10.578 6.388 1.462 -1.4271 -0.2190 -1.2731 32224TIP3 H253247 10.624 6.400 1.318 -0.8022 2.7697 -0.8965 32225TIP3 OH253248 7.729 10.781 2.081 -0.0651 -0.3243 0.4502 32225TIP3 H153249 7.686 10.714 2.133 0.9012 -1.0600 0.3353 32225TIP3 H253250 7.818 10.786 2.116 0.4379 -0.4395 -0.7387 32226TIP3 OH253251 9.157 9.912 4.600 0.2043 -0.2509 0.6471 32226TIP3 H153252 9.171 9.860 4.521 0.8133 2.4225 -1.1376 32226TIP3 H253253 9.068 9.890 4.627 -0.2468 -0.7874 -1.1373 32227TIP3 OH253254 4.962 7.280 3.266 -0.4692 -0.0490 -0.1068 32227TIP3 H153255 4.988 7.240 3.348 -1.1188 -0.1173 0.0768 32227TIP3 H253256 4.988 7.218 3.198 0.3612 0.1570 0.0215 32228TIP3 OH253257 9.336 7.790 1.600 0.5593 0.3083 0.0819 32228TIP3 H153258 9.417 7.781 1.650 0.5430 -1.1384 -0.0914 32228TIP3 H253259 9.268 7.797 1.666 0.7964 1.4195 0.2287 32229TIP3 OH253260 9.863 11.168 10.171 0.0376 -0.3469 -0.1677 32229TIP3 H153261 9.878 11.118 10.091 -1.0758 -2.7039 0.9786 32229TIP3 H253262 9.950 11.175 10.211 0.1940 -1.8022 -0.1868 32230TIP3 OH253263 11.009 11.192 0.283 0.8334 0.1945 -0.2024 32230TIP3 H153264 10.938 11.227 0.229 0.9120 -0.1874 -0.5603 32230TIP3 H253265 11.013 11.099 0.259 -0.9244 -0.6765 2.3952 32231TIP3 OH253266 6.932 8.329 4.055 -0.6019 -0.0476 0.0117 32231TIP3 H153267 6.870 8.315 3.984 -1.9903 -0.8134 1.3418 32231TIP3 H253268 6.878 8.347 4.132 0.8737 1.4047 0.7848 32232TIP3 OH253269 10.710 7.293 2.205 0.5180 0.0462 0.0639 32232TIP3 H153270 10.731 7.227 2.271 -1.6293 -0.0122 0.7783 32232TIP3 H253271 10.628 7.332 2.236 0.1983 1.0235 -1.8487 32233TIP3 OH253272 1.750 5.452 -0.025 -0.3356 0.5718 -0.2101 32233TIP3 H153273 1.710 5.537 -0.012 -1.6756 0.1191 -1.1760 32233TIP3 H253274 1.721 5.399 0.049 0.6292 0.9859 0.4758 32234TIP3 OH253275 6.817 7.511 10.642 0.9739 -0.3496 -0.1585 32234TIP3 H153276 6.843 7.597 10.673 0.0746 0.6936 -2.1392 32234TIP3 H253277 6.748 7.483 10.702 -0.3203 1.3420 -0.8087 32235TIP3 OH253278 4.243 1.771 2.971 -0.6199 0.3435 0.0741 32235TIP3 H153279 4.262 1.803 2.883 -0.4276 0.1313 0.0393 32235TIP3 H253280 4.171 1.827 3.002 -2.3224 -1.0572 -1.1157 32236TIP3 OH253281 5.831 6.578 10.657 0.1740 -0.3577 0.2278 32236TIP3 H153282 5.921 6.592 10.688 0.1664 0.1422 0.0359 32236TIP3 H253283 5.836 6.497 10.606 0.6701 0.0385 -0.3729 32237TIP3 OH253284 9.717 7.817 10.796 -0.1771 -0.4490 -0.4291 32237TIP3 H153285 9.750 7.730 10.820 1.7329 0.1203 -0.8259 32237TIP3 H253286 9.786 7.854 10.742 -0.5034 1.7255 0.5680 32238TIP3 OH253287 6.203 5.176 4.352 0.6223 0.8561 0.1888 32238TIP3 H153288 6.160 5.259 4.369 0.6990 0.8581 0.3770 32238TIP3 H253289 6.202 5.167 4.257 -1.3440 0.0414 0.2274 32239TIP3 OH253290 8.834 10.962 13.072 -0.5716 0.2817 0.1357 32239TIP3 H153291 8.794 10.887 13.028 -1.7671 0.4973 0.7919 32239TIP3 H253292 8.898 10.924 13.132 0.8959 -0.0247 -1.5718 32240TIP3 OH253293 10.536 3.841 1.743 0.2489 0.0444 0.1804 32240TIP3 H153294 10.460 3.857 1.799 -0.2925 1.3433 -0.8604 32240TIP3 H253295 10.553 3.747 1.751 -1.0467 -0.1488 0.9453 32241TIP3 OH253296 1.383 1.544 1.920 -0.2662 -0.7358 -0.5070 32241TIP3 H153297 1.406 1.451 1.923 2.4876 -0.1492 -1.1767 32241TIP3 H253298 1.381 1.571 2.012 2.4442 -0.7399 -0.3834 32242TIP3 OH253299 3.729 3.648 12.563 0.5294 0.0814 0.1034 32242TIP3 H153300 3.666 3.591 12.519 1.1561 -0.4331 -0.1418 32242TIP3 H253301 3.685 3.733 12.569 -0.2811 -0.3363 0.1699 32243TIP3 OH253302 11.373 9.013 0.729 -0.4909 -0.1645 0.0856 32243TIP3 H153303 11.306 9.076 0.757 1.7116 2.7789 -0.8229 32243TIP3 H253304 11.331 8.964 0.659 -1.9039 1.1933 -0.0781 32244TIP3 OH253305 0.635 2.680 12.916 -0.5214 -0.8819 -0.2189 32244TIP3 H153306 0.543 2.703 12.906 0.0722 1.7148 -0.4154 32244TIP3 H253307 0.646 2.662 13.009 -0.8779 0.7867 0.1807 32245TIP3 OH253308 9.595 2.797 4.180 0.3333 -0.1375 0.1872 32245TIP3 H153309 9.549 2.720 4.213 0.9714 -0.9926 -0.8195 32245TIP3 H253310 9.656 2.761 4.115 -0.1376 1.3272 -1.1250 32246TIP3 OH253311 9.017 3.752 3.907 -0.3118 -0.0179 0.2338 32246TIP3 H153312 8.972 3.817 3.961 0.3441 1.1563 -0.5715 32246TIP3 H253313 8.952 3.684 3.892 -1.6649 1.3348 -0.3785 32247TIP3 OH253314 2.864 1.972 1.694 -0.6959 0.7226 -0.0799 32247TIP3 H153315 2.959 1.979 1.699 -0.5789 -0.2240 -0.6926 32247TIP3 H253316 2.835 1.966 1.785 0.1383 -2.2458 0.1070 32248TIP3 OH253317 5.512 10.051 2.588 0.3300 0.1413 0.0044 32248TIP3 H153318 5.554 10.037 2.673 0.4638 0.5798 0.0095 32248TIP3 H253319 5.514 10.145 2.574 0.2486 0.0808 -0.4589 32249TIP3 OH253320 0.731 7.168 3.262 0.1612 -0.0110 0.4603 32249TIP3 H153321 0.643 7.161 3.225 0.3518 -0.4991 0.1031 32249TIP3 H253322 0.766 7.249 3.225 -0.3413 0.4857 1.0442 32250TIP3 OH253323 10.180 3.287 1.739 -0.0007 0.3111 -0.1093 32250TIP3 H153324 10.195 3.374 1.775 2.6542 -0.2594 0.2979 32250TIP3 H253325 10.153 3.304 1.648 2.2089 1.5812 -0.6028 32251TIP3 OH253326 10.056 3.227 1.397 -0.2630 0.1208 -0.1630 32251TIP3 H153327 10.010 3.244 1.314 0.5403 -0.0105 -0.6431 32251TIP3 H253328 9.987 3.233 1.463 -0.7210 1.4002 -0.7113 32252TIP3 OH253329 9.207 7.114 1.760 -0.8206 0.0404 -0.4394 32252TIP3 H153330 9.256 7.037 1.728 -2.2345 -1.6727 1.2638 32252TIP3 H253331 9.263 7.188 1.738 0.5172 -1.4232 -2.3963 32253TIP3 OH253332 6.763 0.387 4.080 -0.0547 -0.2156 -0.5071 32253TIP3 H153333 6.858 0.382 4.084 -0.1448 -2.3488 0.1402 32253TIP3 H253334 6.738 0.435 4.159 0.4132 -1.4099 0.3891 32254TIP3 OH253335 8.812 6.854 4.489 0.0536 0.3563 0.1370 32254TIP3 H153336 8.733 6.861 4.435 0.1826 2.5960 0.1148 32254TIP3 H253337 8.880 6.898 4.437 1.8907 -3.1132 -0.6842 32255TIP3 OH253338 9.757 8.955 12.408 -0.4044 0.5793 -0.1992 32255TIP3 H153339 9.755 9.023 12.476 0.2776 0.0114 0.4084 32255TIP3 H253340 9.845 8.919 12.413 0.1198 1.4026 -2.3029 32256TIP3 OH253341 3.702 1.694 10.322 -0.3311 0.2059 0.1641 32256TIP3 H153342 3.730 1.737 10.403 -1.4741 -0.8935 1.1834 32256TIP3 H253343 3.776 1.705 10.262 0.3408 1.4833 1.1771 32257TIP3 OH253344 5.493 9.610 13.506 0.5612 0.2645 -0.2640 32257TIP3 H153345 5.461 9.635 13.593 -1.0900 0.1925 -0.7992 32257TIP3 H253346 5.446 9.668 13.447 2.0325 0.6440 -1.1021 32258TIP3 OH253347 0.267 11.524 2.537 0.3379 0.6945 -0.4029 32258TIP3 H153348 0.321 11.563 2.606 1.0267 -1.0660 0.0998 32258TIP3 H253349 0.329 11.502 2.468 0.2423 -1.0228 0.0287 32259TIP3 OH253350 5.066 5.213 4.134 0.0387 -0.0048 -0.6384 32259TIP3 H153351 5.113 5.140 4.093 0.9456 -1.0370 1.9793 32259TIP3 H253352 4.975 5.185 4.135 0.1693 -0.4611 -0.9374 32260TIP3 OH253353 9.352 5.916 1.706 0.1158 -0.3586 -0.0496 32260TIP3 H153354 9.326 5.941 1.617 1.1945 0.8164 -0.0780 32260TIP3 H253355 9.270 5.907 1.754 -0.4592 -0.4750 -1.0360 32261TIP3 OH253356 9.071 4.382 3.274 0.2599 0.9075 0.0138 32261TIP3 H153357 9.106 4.304 3.231 -0.9797 0.2333 0.1863 32261TIP3 H253358 9.146 4.440 3.283 1.3274 -0.4647 0.3231 32262TIP3 OH253359 5.234 10.278 9.978 -0.5573 0.7165 0.2302 32262TIP3 H153360 5.300 10.220 9.941 -1.3167 0.7471 -1.2887 32262TIP3 H253361 5.151 10.234 9.959 -1.1948 2.5408 -1.5603 32263TIP3 OH253362 10.090 3.533 3.333 0.2873 -0.6579 -0.9782 32263TIP3 H153363 10.024 3.463 3.334 0.4372 -0.8105 0.3790 32263TIP3 H253364 10.039 3.614 3.329 0.0306 -0.7993 -0.7043 32264TIP3 OH253365 10.398 6.340 2.532 0.1485 0.3099 -0.4213 32264TIP3 H153366 10.399 6.250 2.501 0.4590 0.4193 -0.7362 32264TIP3 H253367 10.337 6.340 2.606 -1.1874 0.2017 -1.4847 32265TIP3 OH253368 8.675 5.538 10.675 -0.6212 -0.3174 0.0483 32265TIP3 H153369 8.669 5.553 10.769 1.1105 -1.2153 0.3313 32265TIP3 H253370 8.653 5.623 10.636 1.4387 0.8884 1.3638 32266TIP3 OH253371 6.998 6.572 10.290 0.1323 0.0853 0.3306 32266TIP3 H153372 7.075 6.533 10.332 1.4852 1.5883 -0.6313 32266TIP3 H253373 6.926 6.515 10.316 1.1903 -0.1949 3.0002 32267TIP3 OH253374 3.064 5.006 11.042 -0.2720 -0.6491 0.2033 32267TIP3 H153375 3.064 5.046 11.129 1.0130 -2.0038 0.8793 32267TIP3 H253376 3.020 4.921 11.055 -1.2490 -0.3216 -0.7756 32268TIP3 OH253377 7.409 8.307 4.918 -0.2530 -0.1154 0.2109 32268TIP3 H153378 7.404 8.358 4.837 -0.1635 1.7664 1.3085 32268TIP3 H253379 7.355 8.357 4.980 0.2137 -1.1351 1.4780 32269TIP3 OH253380 3.921 1.787 2.808 -0.0896 -0.0377 0.3583 32269TIP3 H153381 3.932 1.729 2.733 2.2763 -0.7876 1.1820 32269TIP3 H253382 3.856 1.851 2.780 0.0112 -0.8629 -1.9674 32270TIP3 OH253383 6.116 2.679 3.201 -0.4133 -0.5246 -0.4258 32270TIP3 H153384 6.199 2.725 3.209 -0.3145 -0.7350 -0.2433 32270TIP3 H253385 6.073 2.720 3.126 -0.6931 0.4315 0.2502 32271TIP3 OH253386 9.369 7.393 3.669 0.0653 -0.3853 -0.1943 32271TIP3 H153387 9.436 7.419 3.606 -1.1400 0.6199 -1.1319 32271TIP3 H253388 9.418 7.367 3.747 1.5270 1.5845 -0.3598 32272TIP3 OH253389 6.614 9.735 11.161 -0.1935 -0.3903 0.5078 32272TIP3 H153390 6.614 9.644 11.129 0.5693 -0.0556 -0.5137 32272TIP3 H253391 6.575 9.730 11.248 -0.6378 -1.6242 0.2579 32273TIP3 OH253392 3.724 9.939 12.261 0.1383 -0.1488 -0.1660 32273TIP3 H153393 3.656 9.976 12.205 -1.1449 -0.9363 0.8091 32273TIP3 H253394 3.735 10.003 12.332 -0.8655 -0.8009 0.6077 32274TIP3 OH253395 3.037 8.938 0.200 0.1620 -0.0015 -0.0357 32274TIP3 H153396 3.007 8.859 0.156 0.0945 -0.0183 0.0408 32274TIP3 H253397 3.071 8.994 0.130 -1.2538 0.5721 -0.3022 32275TIP3 OH253398 11.373 7.608 0.084 0.2198 0.2527 0.5125 32275TIP3 H153399 11.386 7.584 -0.008 -0.6170 1.1537 0.1377 32275TIP3 H253400 11.337 7.529 0.124 -1.3924 0.4600 -0.4249 32276TIP3 OH253401 3.654 10.550 3.734 0.2460 0.2090 -0.3781 32276TIP3 H153402 3.642 10.521 3.824 -1.4737 0.0884 -0.6098 32276TIP3 H253403 3.598 10.493 3.682 -0.5060 1.6792 -1.2482 32277TIP3 OH253404 2.824 2.569 3.653 0.5121 -0.5789 0.6199 32277TIP3 H153405 2.851 2.569 3.745 0.7707 2.1831 0.6285 32277TIP3 H253406 2.801 2.660 3.635 -0.9570 -1.3137 -1.6777 32278TIP3 OH253407 2.215 6.351 11.238 -0.0596 0.2331 0.1522 32278TIP3 H153408 2.170 6.319 11.316 0.5544 -0.2917 0.2971 32278TIP3 H253409 2.293 6.296 11.231 0.4947 1.0481 -0.1645 32279TIP3 OH253410 7.525 2.696 4.131 -0.4760 0.4617 -0.7878 32279TIP3 H153411 7.576 2.774 4.151 -1.1371 1.0605 -1.3681 32279TIP3 H253412 7.513 2.699 4.036 -0.2781 -0.5015 -0.8577 32280TIP3 OH253413 8.837 5.774 3.851 -0.0398 -0.1123 0.0579 32280TIP3 H153414 8.902 5.808 3.913 0.3930 -3.8982 1.9258 32280TIP3 H253415 8.758 5.825 3.870 0.8914 0.8513 1.6429 32281TIP3 OH253416 10.914 10.275 3.658 0.6535 -0.3256 0.0337 32281TIP3 H153417 10.866 10.194 3.643 -1.1447 0.3993 1.4744 32281TIP3 H253418 10.895 10.329 3.581 1.2270 -0.9582 -0.5638 32282TIP3 OH253419 9.921 1.824 2.915 -0.2666 -0.0733 -0.1579 32282TIP3 H153420 9.873 1.754 2.870 -1.5504 1.0201 -0.5511 32282TIP3 H253421 9.857 1.894 2.926 0.6609 0.5888 1.3149 32283TIP3 OH253422 0.725 6.993 2.038 0.0350 0.8634 -0.9621 32283TIP3 H153423 0.802 6.942 2.061 0.1466 1.5382 0.2123 32283TIP3 H253424 0.693 7.028 2.121 -2.4725 -0.6805 -1.1619 32284TIP3 OH253425 3.570 6.011 2.631 0.0203 -0.1272 -0.2207 32284TIP3 H153426 3.529 5.977 2.551 0.6960 -0.8565 -0.2689 32284TIP3 H253427 3.538 6.101 2.637 1.8032 0.7922 -2.6711 32285TIP3 OH253428 10.238 0.747 2.359 -0.6224 -0.3578 0.8279 32285TIP3 H153429 10.151 0.779 2.333 -1.0913 0.0065 2.7066 32285TIP3 H253430 10.227 0.652 2.368 -1.2296 -0.1791 2.3333 32286TIP3 OH253431 10.826 5.725 2.600 -0.1157 0.0688 0.4494 32286TIP3 H153432 10.779 5.773 2.532 -1.3671 -1.4990 0.1545 32286TIP3 H253433 10.757 5.698 2.661 -0.0402 -3.8537 -0.9144 32287TIP3 OH253434 7.797 5.488 4.858 0.1015 -0.7133 -0.3837 32287TIP3 H153435 7.836 5.573 4.834 0.9182 -1.3406 -1.3421 32287TIP3 H253436 7.849 5.424 4.810 -0.5496 -1.7620 0.2917 32288TIP3 OH253437 6.561 8.416 1.240 0.1687 -0.7196 0.6716 32288TIP3 H153438 6.604 8.438 1.322 1.9749 -0.4145 -0.3101 32288TIP3 H253439 6.559 8.498 1.191 -1.3084 -0.7921 0.5540 32289TIP3 OH253440 3.172 7.167 2.230 -0.2189 -0.1831 0.9186 32289TIP3 H153441 3.101 7.132 2.175 -0.0402 1.0654 -0.1587 32289TIP3 H253442 3.127 7.224 2.293 -0.0905 3.3181 -1.8396 32290TIP3 OH253443 1.804 0.152 9.061 -0.2158 -0.5322 -0.1711 32290TIP3 H153444 1.766 0.231 9.022 -1.5533 -0.7183 0.6897 32290TIP3 H253445 1.767 0.148 9.149 0.4974 -1.6728 0.1047 32291TIP3 OH253446 10.722 6.409 9.844 0.2279 0.0379 0.4381 32291TIP3 H153447 10.643 6.385 9.893 1.1731 -0.7735 1.5918 32291TIP3 H253448 10.726 6.504 9.850 -0.7182 0.1027 0.2653 32292TIP3 OH253449 2.284 8.381 0.634 -0.1808 0.1089 -0.5420 32292TIP3 H153450 2.237 8.396 0.716 -0.6399 -2.2771 -0.2788 32292TIP3 H253451 2.366 8.429 0.644 0.0748 -0.6539 1.6496 32293TIP3 OH253452 2.267 2.116 12.152 -0.0601 -0.2184 -0.0086 32293TIP3 H153453 2.265 2.152 12.241 1.7084 0.9603 -0.3994 32293TIP3 H253454 2.177 2.125 12.121 0.3069 5.0224 -0.4175 32294TIP3 OH253455 2.435 5.808 3.102 -0.4096 0.1401 -0.2625 32294TIP3 H153456 2.487 5.888 3.108 1.4126 -0.9561 -0.7641 32294TIP3 H253457 2.373 5.825 3.031 -0.2072 1.1975 -0.1979 32295TIP3 OH253458 4.367 1.118 2.729 0.0813 -0.1095 0.6990 32295TIP3 H153459 4.335 1.076 2.809 -1.0269 -0.8911 -0.1166 32295TIP3 H253460 4.292 1.170 2.698 1.1108 1.7393 1.1621 32296TIP3 OH253461 8.314 6.623 1.926 0.1076 0.2660 -0.0545 32296TIP3 H153462 8.280 6.542 1.965 0.7688 -1.2388 -2.4154 32296TIP3 H253463 8.406 6.625 1.953 0.1511 0.1190 -0.1951 32297TIP3 OH253464 10.018 9.131 5.190 -0.0561 0.1721 0.2483 32297TIP3 H153465 9.960 9.089 5.253 -0.3681 0.7826 0.3820 32297TIP3 H253466 10.106 9.110 5.220 -0.0933 2.6255 2.5092 32298TIP3 OH253467 11.015 8.513 13.526 -0.1695 -0.1676 -0.0281 32298TIP3 H153468 11.101 8.490 13.491 -0.1770 0.6477 -0.6174 32298TIP3 H253469 10.992 8.594 13.480 -0.6037 0.4250 1.2051 32299TIP3 OH253470 10.861 3.729 0.448 -0.5380 -0.3209 0.3993 32299TIP3 H153471 10.954 3.716 0.461 -0.6222 -0.2121 1.1381 32299TIP3 H253472 10.819 3.681 0.520 -1.0781 -0.8866 -0.2735 32300TIP3 OH253473 1.083 5.897 3.379 0.0884 -0.0026 0.0551 32300TIP3 H153474 1.077 5.958 3.451 -0.7649 1.3322 -1.0962 32300TIP3 H253475 0.993 5.874 3.359 0.2403 0.3211 -1.1103 32301TIP3 OH253476 2.437 8.240 4.066 -0.0885 -0.2223 0.5399 32301TIP3 H153477 2.383 8.264 4.140 -1.1005 0.3095 -0.3417 32301TIP3 H253478 2.503 8.310 4.061 1.3725 -1.4044 2.2331 32302TIP3 OH253479 11.584 5.567 9.702 0.3640 -0.3519 -0.1302 32302TIP3 H153480 11.579 5.604 9.790 -0.3122 0.0249 -0.3199 32302TIP3 H253481 11.511 5.607 9.655 -0.0308 -1.4987 -0.5083 32303TIP3 OH253482 4.529 2.178 1.376 -0.0494 -0.7448 -0.0511 32303TIP3 H153483 4.492 2.095 1.405 -0.9706 0.4002 2.2333 32303TIP3 H253484 4.480 2.245 1.423 1.0478 1.1040 -1.3877 32304TIP3 OH253485 7.095 0.737 4.197 -0.1779 0.9655 -0.2031 32304TIP3 H153486 7.120 0.653 4.237 -2.4538 0.3463 0.0357 32304TIP3 H253487 7.071 0.792 4.272 1.1116 1.8075 -0.3755 32305TIP3 OH253488 2.606 6.358 1.219 0.2934 0.1693 -0.3057 32305TIP3 H153489 2.597 6.263 1.217 1.5271 0.0345 -1.7063 32305TIP3 H253490 2.529 6.391 1.172 -0.4773 -0.0860 0.7606 32306TIP3 OH253491 0.481 4.747 1.614 0.6690 -0.2418 0.4967 32306TIP3 H153492 0.400 4.735 1.564 0.9263 -0.8319 0.2046 32306TIP3 H253493 0.506 4.838 1.598 0.6893 -0.3918 -0.3692 32307TIP3 OH253494 8.365 1.646 1.811 0.6165 0.5893 0.0838 32307TIP3 H153495 8.340 1.731 1.845 -1.9150 0.0236 -0.1832 32307TIP3 H253496 8.365 1.657 1.716 -1.6348 -0.1223 -0.0458 32308TIP3 OH253497 7.696 9.554 1.247 -0.3201 -0.5278 -0.9286 32308TIP3 H153498 7.745 9.632 1.274 0.1738 -0.6618 -1.4167 32308TIP3 H253499 7.669 9.572 1.158 -0.8507 -0.6101 -0.7861 32309TIP3 OH253500 10.317 7.845 11.424 0.8848 -0.3637 0.5008 32309TIP3 H153501 10.319 7.767 11.368 -1.2580 -0.2067 0.1164 32309TIP3 H253502 10.243 7.830 11.482 0.0738 1.6083 0.0499 32310TIP3 OH253503 0.448 3.107 10.073 -0.2413 0.0351 -0.1873 32310TIP3 H153504 0.447 3.106 9.977 0.0793 -2.2527 -0.2290 32310TIP3 H253505 0.498 3.029 10.097 -0.9936 0.1191 1.8366 32311TIP3 OH253506 7.710 9.659 10.696 -0.0094 -0.0111 0.7132 32311TIP3 H153507 7.667 9.674 10.611 1.6406 0.3821 -0.1009 32311TIP3 H253508 7.711 9.564 10.706 1.4117 -0.1951 -0.6560 32312TIP3 OH253509 5.194 2.797 0.213 0.1007 0.5599 0.1284 32312TIP3 H153510 5.191 2.706 0.184 0.5144 0.4965 0.2746 32312TIP3 H253511 5.207 2.847 0.132 -2.1189 0.6667 -0.2246 32313TIP3 OH253512 7.927 5.465 3.115 -0.5683 0.8888 0.0118 32313TIP3 H153513 7.904 5.544 3.065 1.8869 2.3145 0.9718 32313TIP3 H253514 7.865 5.466 3.189 -1.8227 0.7813 -0.9950 32314TIP3 OH253515 6.711 8.720 10.980 0.0529 0.0770 0.2294 32314TIP3 H153516 6.676 8.632 10.967 2.2436 -0.7987 -0.3535 32314TIP3 H253517 6.762 8.713 11.060 -0.0422 0.9223 0.3655 32315TIP3 OH253518 1.116 4.030 0.999 -0.0966 -0.2541 -0.4809 32315TIP3 H153519 1.185 4.063 0.942 0.3835 0.3864 0.4465 32315TIP3 H253520 1.143 3.941 1.022 -0.1482 -0.4090 -1.0111 32316TIP3 OH253521 3.083 2.494 11.744 0.0540 -0.0206 -0.0590 32316TIP3 H153522 2.991 2.505 11.720 0.7685 0.7554 -2.8683 32316TIP3 H253523 3.095 2.399 11.747 -0.7635 -0.1340 0.0273 32317TIP3 OH253524 9.323 8.054 4.314 -0.3741 0.3526 0.1093 32317TIP3 H153525 9.372 8.051 4.396 -1.5730 1.0956 0.8801 32317TIP3 H253526 9.358 8.130 4.268 -1.6970 1.7412 1.2866 32318TIP3 OH253527 10.334 10.557 2.865 -0.5086 0.1960 -0.2479 32318TIP3 H153528 10.403 10.517 2.919 0.1671 -0.5533 -1.5921 32318TIP3 H253529 10.376 10.569 2.779 -1.5847 1.2124 -0.6534 32319TIP3 OH253530 10.473 0.152 3.684 -0.4689 -0.1322 -0.4777 32319TIP3 H153531 10.405 0.115 3.628 -0.8483 -0.6483 0.3199 32319TIP3 H253532 10.492 0.237 3.645 -1.2685 -0.1594 -0.9425 32320TIP3 OH253533 1.508 7.368 0.186 -0.4579 0.7331 -0.4363 32320TIP3 H153534 1.431 7.409 0.226 -0.4383 0.3955 -0.0543 32320TIP3 H253535 1.482 7.354 0.094 -0.8746 0.5700 -0.2962 32321TIP3 OH253536 4.704 3.515 12.254 0.3983 0.2377 0.0306 32321TIP3 H153537 4.630 3.565 12.218 0.1811 -0.7334 -0.9062 32321TIP3 H253538 4.681 3.423 12.238 0.5480 -0.2316 2.1695 32322TIP3 OH253539 3.309 0.280 0.926 0.4529 0.0957 -0.5506 32322TIP3 H153540 3.262 0.326 0.996 0.9064 -1.1947 0.6598 32322TIP3 H253541 3.253 0.206 0.905 1.7145 -1.2706 0.6718 32323TIP3 OH253542 0.687 0.037 1.208 0.4163 -0.0517 -0.3397 32323TIP3 H153543 0.727 -0.029 1.153 1.3332 0.9226 -0.8839 32323TIP3 H253544 0.729 0.119 1.182 -0.9861 0.8204 0.0026 32324TIP3 OH253545 4.953 7.787 12.341 0.2501 0.0080 0.0496 32324TIP3 H153546 4.941 7.788 12.246 0.4316 0.8104 0.0339 32324TIP3 H253547 5.027 7.846 12.357 -0.1602 0.3412 0.7429 32325TIP3 OH253548 8.543 9.441 10.148 -0.1763 0.0454 -1.0819 32325TIP3 H153549 8.548 9.517 10.207 2.0500 1.2039 -2.6176 32325TIP3 H253550 8.500 9.374 10.200 0.1751 1.5238 1.2857 32326TIP3 OH253551 4.223 7.477 12.569 -0.1168 -0.0396 -0.3021 32326TIP3 H153552 4.225 7.572 12.583 -0.9357 -0.2776 1.8251 32326TIP3 H253553 4.303 7.458 12.520 2.2932 1.3095 2.7419 32327TIP3 OH253554 11.238 4.679 3.934 0.8339 -0.1410 -0.5447 32327TIP3 H153555 11.252 4.633 4.017 1.1457 -2.3157 -1.7166 32327TIP3 H253556 11.170 4.743 3.953 -0.3894 -1.7849 1.0055 32328TIP3 OH253557 0.798 3.056 4.392 -0.3087 0.3449 -0.0936 32328TIP3 H153558 0.792 3.065 4.487 -0.2094 0.4405 -0.0969 32328TIP3 H253559 0.782 2.962 4.376 -1.8185 0.5704 -0.1053 32329TIP3 OH253560 3.105 1.998 0.962 0.6342 -0.0667 0.2917 32329TIP3 H153561 3.156 1.978 1.040 -0.1735 -2.5629 0.2871 32329TIP3 H253562 3.160 1.970 0.889 0.9480 1.2477 -0.0037 32330TIP3 OH253563 8.253 9.990 2.865 -1.1331 0.4615 -0.1722 32330TIP3 H153564 8.314 9.969 2.936 -2.1230 1.1082 0.9004 32330TIP3 H253565 8.250 9.911 2.812 0.3581 0.2922 -0.0425 32331TIP3 OH253566 3.570 5.275 10.336 -0.7313 -0.4814 -0.9442 32331TIP3 H153567 3.650 5.319 10.309 -0.7031 -0.1301 -0.2954 32331TIP3 H253568 3.571 5.192 10.288 0.4636 -0.8761 -0.2712 32332TIP3 OH253569 4.692 8.789 4.238 -0.1738 0.2052 -0.2774 32332TIP3 H153570 4.683 8.717 4.176 0.0660 1.2598 -1.5974 32332TIP3 H253571 4.725 8.862 4.185 1.6190 0.7099 1.4069 32333TIP3 OH253572 9.672 4.831 4.489 -0.1467 0.5525 0.4697 32333TIP3 H153573 9.632 4.918 4.483 -0.8107 0.2349 0.2061 32333TIP3 H253574 9.766 4.847 4.479 -0.4588 0.9197 -2.9896 32334TIP3 OH253575 3.489 2.322 1.305 -0.3962 0.4564 -0.0603 32334TIP3 H153576 3.569 2.316 1.357 -1.0712 -0.1914 0.9511 32334TIP3 H253577 3.510 2.384 1.236 1.2890 -0.4559 -0.4156 32335TIP3 OH253578 9.632 9.051 2.243 0.3029 0.4557 0.4442 32335TIP3 H153579 9.537 9.066 2.247 0.6362 2.4982 2.1760 32335TIP3 H253580 9.669 9.117 2.302 3.1158 2.2294 -2.9693 32336TIP3 OH253581 2.163 3.786 1.020 0.3711 0.1723 0.6803 32336TIP3 H153582 2.151 3.718 1.086 -2.5504 0.7584 0.8626 32336TIP3 H253583 2.220 3.850 1.061 2.6104 -1.7240 0.7688 32337TIP3 OH253584 6.582 5.275 3.648 -0.2403 -0.3102 -0.1481 32337TIP3 H153585 6.671 5.283 3.612 0.0420 -0.5424 0.4757 32337TIP3 H253586 6.553 5.189 3.619 0.6175 -1.2061 1.4888 32338TIP3 OH253587 1.868 4.806 9.628 0.0417 -0.1734 -0.4668 32338TIP3 H153588 1.861 4.875 9.562 -0.8026 -0.7519 -1.0090 32338TIP3 H253589 1.963 4.794 9.639 0.1986 0.8181 -0.6165 32339TIP3 OH253590 7.349 10.291 12.818 -0.0193 0.3056 -0.1111 32339TIP3 H153591 7.276 10.258 12.871 -1.3252 0.6391 -1.6284 32339TIP3 H253592 7.425 10.240 12.847 -0.9465 -0.4061 1.1628 32340TIP3 OH253593 11.653 7.627 12.627 0.3542 -0.2576 0.2257 32340TIP3 H153594 11.623 7.544 12.664 1.6895 -0.4685 0.9165 32340TIP3 H253595 11.588 7.691 12.654 -2.0261 -1.3808 -2.2900 32341TIP3 OH253596 0.319 2.918 3.356 -0.8688 -0.0697 0.2343 32341TIP3 H153597 0.236 2.880 3.386 -0.5133 -2.2640 -1.3258 32341TIP3 H253598 0.301 2.943 3.265 0.5814 -2.0697 -0.6549 32342TIP3 OH253599 4.826 11.411 2.875 0.2223 0.2927 -0.7758 32342TIP3 H153600 4.908 11.460 2.879 -0.6269 1.7482 2.4048 32342TIP3 H253601 4.851 11.321 2.894 1.1994 0.5892 -0.6044 32343TIP3 OH253602 3.956 6.256 1.178 0.8230 -0.1538 -0.5613 32343TIP3 H153603 3.999 6.193 1.119 0.8205 -1.4833 0.7809 32343TIP3 H253604 3.904 6.311 1.120 2.0766 -0.3551 -1.9540 32344TIP3 OH253605 5.808 2.455 11.362 1.3184 0.4421 1.0141 32344TIP3 H153606 5.879 2.405 11.323 1.9931 1.0702 1.4085 32344TIP3 H253607 5.777 2.402 11.435 2.0761 0.6214 1.4740 32345TIP3 OH253608 10.582 3.780 4.161 -0.5079 0.7188 0.1610 32345TIP3 H153609 10.530 3.846 4.114 0.6041 2.8484 1.7116 32345TIP3 H253610 10.524 3.751 4.232 -0.9346 0.1571 -0.4115 32346TIP3 OH253611 3.058 1.256 2.801 -0.1848 -0.0673 0.1789 32346TIP3 H153612 2.998 1.189 2.834 1.6805 -2.0099 -0.1400 32346TIP3 H253613 3.010 1.338 2.812 -2.8939 -1.4849 -0.1082 32347TIP3 OH253614 8.484 5.634 11.527 -0.5944 -0.1475 -0.1940 32347TIP3 H153615 8.513 5.560 11.581 0.0717 0.8157 0.7916 32347TIP3 H253616 8.502 5.605 11.437 1.8964 -0.2918 0.2671 32348TIP3 OH253617 1.595 2.877 1.147 -0.4314 -0.8240 0.4683 32348TIP3 H153618 1.513 2.927 1.141 0.5559 0.9356 0.9835 32348TIP3 H253619 1.598 2.846 1.237 0.3178 0.7329 1.0229 32349TIP3 OH253620 9.727 11.426 13.165 0.2068 -0.0294 0.2222 32349TIP3 H153621 9.734 11.332 13.185 0.2406 0.0024 0.3605 32349TIP3 H253622 9.637 11.437 13.136 0.5237 -0.3189 -0.9299 32350TIP3 OH253623 2.190 2.337 4.400 -0.3412 0.4069 -0.2603 32350TIP3 H153624 2.215 2.393 4.327 0.2117 -1.1125 -1.3047 32350TIP3 H253625 2.262 2.345 4.463 0.0404 0.3806 -0.6918 32351TIP3 OH253626 2.764 6.744 11.081 0.0625 -0.5631 0.2316 32351TIP3 H153627 2.799 6.826 11.114 -0.5380 0.2961 -1.1655 32351TIP3 H253628 2.820 6.676 11.120 1.2871 0.5618 0.4974 32352TIP3 OH253629 10.707 4.029 9.226 0.0444 0.1002 0.1691 32352TIP3 H153630 10.646 3.955 9.230 1.2796 -0.9346 0.4057 32352TIP3 H253631 10.724 4.051 9.318 -1.6860 1.8975 0.1310 32353TIP3 OH253632 11.423 11.452 11.862 -0.0353 0.3428 0.2095 32353TIP3 H153633 11.516 11.460 11.837 -0.1304 0.0083 -0.2543 32353TIP3 H253634 11.402 11.360 11.846 -0.4206 0.3981 0.4107 32354TIP3 OH253635 9.409 6.791 4.268 -0.6541 0.3834 -0.6551 32354TIP3 H153636 9.331 6.819 4.315 -0.6368 0.2218 -0.5266 32354TIP3 H253637 9.386 6.798 4.175 -0.1343 2.3049 -0.6854 32355TIP3 OH253638 5.056 5.113 13.450 -0.0350 0.4933 -0.6129 32355TIP3 H153639 5.021 5.184 13.397 -2.4139 0.7789 1.1738 32355TIP3 H253640 5.126 5.152 13.501 -0.0657 1.0884 -1.0252 32356TIP3 OH253641 1.284 5.793 1.906 -0.2706 -0.0292 0.0368 32356TIP3 H153642 1.359 5.762 1.958 0.0214 1.6543 0.6969 32356TIP3 H253643 1.278 5.886 1.927 -0.3415 0.6643 -2.7567 32357TIP3 OH253644 0.097 9.396 4.995 0.8215 0.9705 -0.6149 32357TIP3 H153645 0.165 9.377 5.060 -0.6595 -1.4140 0.3878 32357TIP3 H253646 0.019 9.417 5.047 -0.8084 -2.4346 -1.3477 32358TIP3 OH253647 8.893 9.290 2.826 -0.1081 0.2312 -0.1750 32358TIP3 H153648 8.931 9.273 2.912 -0.4402 -1.6747 -0.3559 32358TIP3 H253649 8.802 9.313 2.844 0.3590 2.0139 0.0830 32359TIP3 OH253650 5.084 5.213 1.381 0.3917 -0.2680 -0.1773 32359TIP3 H153651 5.101 5.186 1.471 1.4191 1.2638 0.1165 32359TIP3 H253652 5.161 5.263 1.355 -0.2957 0.1207 -1.5903 32360TIP3 OH253653 10.399 3.621 2.690 0.3158 0.1157 0.1524 32360TIP3 H153654 10.308 3.599 2.669 -0.7408 2.7548 1.4603 32360TIP3 H253655 10.412 3.587 2.779 0.0640 1.0082 0.5465 32361TIP3 OH253656 8.637 7.019 3.426 -0.8764 -0.0105 -0.3270 32361TIP3 H153657 8.554 6.983 3.396 -1.5716 1.9745 -0.9444 32361TIP3 H253658 8.615 7.059 3.511 -0.2721 -0.4689 0.0506 32362TIP3 OH253659 10.799 11.121 4.689 0.6599 0.0699 -0.5364 32362TIP3 H153660 10.710 11.152 4.672 -0.6858 -3.0923 0.0053 32362TIP3 H253661 10.828 11.085 4.605 -0.0107 -1.9322 0.0185 32363TIP3 OH253662 11.066 10.940 0.200 -0.7845 -0.3109 -0.4920 32363TIP3 H153663 11.037 10.916 0.112 0.6365 2.3955 -1.8613 32363TIP3 H253664 11.149 10.894 0.211 -2.3564 -3.0724 0.8218 32364TIP3 OH253665 10.933 10.133 2.130 -0.1614 -0.3736 -0.4512 32364TIP3 H153666 11.006 10.155 2.072 -0.1506 0.6753 -0.0530 32364TIP3 H253667 10.859 10.119 2.071 -0.1675 0.7552 -0.7184 32365TIP3 OH253668 10.570 10.882 3.020 0.5757 0.3266 0.4018 32365TIP3 H153669 10.543 10.915 2.934 0.2387 -0.3531 0.2459 32365TIP3 H253670 10.621 10.954 3.058 2.1374 0.0565 -1.0464 32366TIP3 OH253671 2.951 7.748 12.450 -0.2989 0.2333 0.0988 32366TIP3 H153672 3.004 7.789 12.382 0.3669 -0.3445 0.2515 32366TIP3 H253673 2.945 7.813 12.519 -1.2788 0.9611 -0.6471 32367TIP3 OH253674 0.059 6.824 3.444 -0.2445 0.4377 0.1073 32367TIP3 H153675 0.116 6.900 3.456 -1.4010 1.7370 -1.9971 32367TIP3 H253676 -0.028 6.861 3.434 -0.9997 -1.2701 0.0501 32368TIP3 OH253677 10.270 7.866 0.931 -0.0734 0.2200 -0.4564 32368TIP3 H153678 10.240 7.789 0.883 0.7226 -0.7175 0.4926 32368TIP3 H253679 10.199 7.929 0.922 -1.0656 -0.8854 -0.6457 32369TIP3 OH253680 2.571 11.023 2.104 -0.4850 0.7211 0.1119 32369TIP3 H153681 2.584 10.987 2.192 -0.8288 -0.4392 -0.2871 32369TIP3 H253682 2.511 10.962 2.062 0.5156 0.6398 -1.2832 32370TIP3 OH253683 10.279 6.717 13.395 0.4595 0.0131 0.6309 32370TIP3 H153684 10.335 6.752 13.464 1.0590 0.5424 -0.0937 32370TIP3 H253685 10.337 6.712 13.318 -0.5510 0.8894 -0.2240 32371TIP3 OH253686 3.175 9.940 3.647 0.3255 -0.0337 -0.7028 32371TIP3 H153687 3.209 9.869 3.701 2.1037 1.6519 0.5171 32371TIP3 H253688 3.236 9.947 3.574 -0.8760 -0.8976 -1.8369 32372TIP3 OH253689 11.245 7.768 3.725 0.0265 0.2462 -0.0494 32372TIP3 H153690 11.279 7.805 3.644 -1.3726 0.1610 -0.6958 32372TIP3 H253691 11.156 7.741 3.704 0.4340 -2.0095 0.8348 32373TIP3 OH253692 1.684 4.569 10.025 -0.4357 0.2174 0.1936 32373TIP3 H153693 1.721 4.645 9.981 -1.7066 1.6678 1.5098 32373TIP3 H253694 1.744 4.551 10.097 0.7295 -1.1099 -1.0186 32374TIP3 OH253695 7.742 5.927 8.898 -0.1007 0.3555 0.1441 32374TIP3 H153696 7.667 5.986 8.897 1.5471 2.5801 -0.7165 32374TIP3 H253697 7.790 5.947 8.817 -0.2803 -3.3925 -1.0943 32375TIP3 OH253698 7.771 9.638 1.998 0.0819 -0.1102 -0.5907 32375TIP3 H153699 7.796 9.560 1.949 -2.2830 -0.2762 -1.6791 32375TIP3 H253700 7.694 9.611 2.049 0.4746 0.9692 0.6499 32376TIP3 OH253701 4.619 1.178 0.710 -0.1286 0.1272 0.7275 32376TIP3 H153702 4.558 1.137 0.648 0.6772 0.2268 -0.1293 32376TIP3 H253703 4.622 1.270 0.685 -0.4638 0.3531 1.4704 32377TIP3 OH253704 11.238 0.437 10.238 0.3554 -0.3586 -0.6488 32377TIP3 H153705 11.218 0.415 10.147 -1.4040 2.3596 -1.0662 32377TIP3 H253706 11.263 0.529 10.234 1.5874 -0.5612 1.4887 32378TIP3 OH253707 5.629 0.789 4.397 0.1226 0.9984 -0.5000 32378TIP3 H153708 5.564 0.848 4.435 -0.2548 -0.1951 0.7522 32378TIP3 H253709 5.712 0.817 4.436 -0.0595 0.6825 0.1143 32379TIP3 OH253710 10.793 10.362 2.826 -0.0641 0.1404 -0.1525 32379TIP3 H153711 10.770 10.331 2.914 -0.9396 0.0004 -0.4244 32379TIP3 H253712 10.769 10.455 2.827 0.0589 0.1737 -0.2037 32380TIP3 OH253713 7.934 11.041 1.808 -0.0430 0.1331 -0.5578 32380TIP3 H153714 7.923 10.946 1.800 -0.3923 0.1819 -0.6687 32380TIP3 H253715 7.848 11.077 1.787 -0.0707 0.4432 0.0790 32381TIP3 OH253716 8.373 3.474 9.624 -0.5518 -0.4691 0.0112 32381TIP3 H153717 8.316 3.410 9.583 -0.7249 0.3059 -0.9957 32381TIP3 H253718 8.314 3.528 9.677 -0.4049 -1.1196 0.8666 32382TIP3 OH253719 10.677 7.386 3.837 0.4199 -0.1899 0.0483 32382TIP3 H153720 10.716 7.319 3.893 1.6577 -2.0601 -2.8339 32382TIP3 H253721 10.608 7.341 3.788 -0.0991 1.1499 -0.5266 32383TIP3 OH253722 8.650 8.058 0.302 -0.0491 0.3382 -0.1807 32383TIP3 H153723 8.703 8.121 0.352 -0.1522 1.3452 -1.2969 32383TIP3 H253724 8.712 8.017 0.242 -0.1831 0.1451 -0.1863 32384TIP3 OH253725 7.604 10.957 3.929 -0.1634 -0.5051 0.7683 32384TIP3 H153726 7.665 11.017 3.973 -0.2525 0.5349 -0.4632 32384TIP3 H253727 7.557 11.013 3.866 0.1133 -1.9769 -0.7949 32385TIP3 OH253728 5.688 0.405 2.501 0.4116 0.1838 0.2806 32385TIP3 H153729 5.597 0.377 2.512 -0.0210 1.0637 -0.8554 32385TIP3 H253730 5.681 0.491 2.460 1.7655 0.0984 -0.1582 32386TIP3 OH253731 2.602 8.001 12.742 -0.0903 0.1879 0.7245 32386TIP3 H153732 2.653 8.076 12.709 -0.8255 0.2700 -0.2875 32386TIP3 H253733 2.511 8.025 12.724 -0.4994 0.0303 2.4908 32387TIP3 OH253734 0.967 8.692 4.874 -0.1045 0.3082 0.3801 32387TIP3 H153735 0.954 8.766 4.933 1.8996 0.8590 0.2009 32387TIP3 H253736 1.062 8.680 4.871 -0.2400 -0.6544 -1.5862 32388TIP3 OH253737 9.006 1.217 11.930 -0.2198 -0.1780 -0.3256 32388TIP3 H153738 8.988 1.240 12.021 -0.6569 0.5277 -0.5857 32388TIP3 H253739 9.047 1.130 11.935 -1.1755 -0.6025 0.4632 32389TIP3 OH253740 2.961 3.383 11.785 0.1764 -0.8285 -0.4927 32389TIP3 H153741 3.048 3.375 11.823 0.5582 -2.7531 -1.6777 32389TIP3 H253742 2.934 3.293 11.767 -1.4597 -0.1793 -1.4954 32390TIP3 OH253743 0.745 10.316 2.957 -0.6047 0.3445 0.5440 32390TIP3 H153744 0.710 10.371 3.028 -2.2075 1.5189 -1.0680 32390TIP3 H253745 0.832 10.352 2.939 -1.5670 2.3758 -0.3822 32391TIP3 OH253746 0.383 10.738 3.747 -0.2926 0.0309 -0.5706 32391TIP3 H153747 0.399 10.824 3.787 -1.6761 -0.1400 0.3973 32391TIP3 H253748 0.415 10.748 3.658 -1.6280 2.0038 -0.9036 32392TIP3 OH253749 5.467 6.932 5.363 -0.2086 -0.1566 -0.1316 32392TIP3 H153750 5.481 6.850 5.317 -2.2665 -0.4973 -0.2830 32392TIP3 H253751 5.382 6.963 5.331 -0.6539 0.7522 1.7262 32393TIP3 OH253752 11.037 6.759 11.582 -0.8377 -0.3970 0.1050 32393TIP3 H153753 10.996 6.672 11.592 -0.4764 -0.4369 1.3424 32393TIP3 H253754 11.131 6.742 11.591 -0.6816 -0.0208 -0.7436 32394TIP3 OH253755 4.374 11.197 2.233 0.3292 -0.0093 0.0481 32394TIP3 H153756 4.395 11.179 2.325 -0.1369 0.3585 0.2304 32394TIP3 H253757 4.436 11.143 2.183 0.1524 -0.7180 0.5749 32395TIP3 OH253758 9.684 9.224 0.457 -0.6423 -0.6567 0.2025 32395TIP3 H153759 9.677 9.140 0.411 -0.8241 -0.5505 0.0371 32395TIP3 H253760 9.683 9.201 0.550 0.7994 -0.9708 0.1647 32396TIP3 OH253761 0.763 2.806 3.501 -0.0444 0.1984 0.7928 32396TIP3 H153762 0.696 2.738 3.510 0.2749 -0.2375 0.0239 32396TIP3 H253763 0.843 2.765 3.533 0.7358 -0.7815 -2.1415 32397TIP3 OH253764 6.410 5.750 2.154 0.5186 -0.3787 0.2834 32397TIP3 H153765 6.370 5.669 2.123 -1.3289 0.4720 0.2926 32397TIP3 H253766 6.383 5.755 2.246 -0.4402 0.8476 -0.0517 32398TIP3 OH253767 10.480 3.853 9.051 0.0221 0.0832 -0.0201 32398TIP3 H153768 10.394 3.815 9.032 -0.2960 0.9754 -0.3987 32398TIP3 H253769 10.494 3.834 9.144 -0.6085 -0.0202 0.0628 32399TIP3 OH253770 11.532 8.957 1.726 0.2984 -0.2999 -0.4942 32399TIP3 H153771 11.591 9.006 1.783 0.7118 -1.1925 -0.1316 32399TIP3 H253772 11.562 8.976 1.637 0.4905 0.0448 -0.3576 32400TIP3 OH253773 1.921 9.307 3.708 0.2327 -0.1257 0.5647 32400TIP3 H153774 1.854 9.256 3.753 0.7893 -0.7719 0.6789 32400TIP3 H253775 1.944 9.255 3.631 -1.8950 1.7267 -1.4604 32401TIP3 OH253776 2.598 3.034 11.430 0.1701 -0.4722 -0.2334 32401TIP3 H153777 2.545 3.051 11.352 -0.3394 1.1373 0.4201 32401TIP3 H253778 2.635 3.119 11.453 3.4988 -1.5816 -0.9231 32402TIP3 OH253779 3.423 9.913 13.092 -0.4935 0.3808 0.4613 32402TIP3 H153780 3.418 9.955 13.178 -1.0558 0.0161 0.6090 32402TIP3 H253781 3.401 9.822 13.108 1.1750 -0.1113 0.2182 32403TIP3 OH253782 8.873 6.588 11.521 0.0199 -0.2360 -0.0840 32403TIP3 H153783 8.794 6.547 11.556 -0.1073 -0.8710 -1.0790 32403TIP3 H253784 8.945 6.539 11.561 -0.0975 -0.2487 0.1160 32404TIP3 OH253785 10.674 3.304 11.630 0.0355 -0.1890 0.4386 32404TIP3 H153786 10.755 3.260 11.655 -0.7894 -1.3723 1.1212 32404TIP3 H253787 10.636 3.335 11.713 0.5074 1.7088 -0.0039 32405TIP3 OH253788 8.021 1.213 1.400 -0.0490 -0.3477 0.0312 32405TIP3 H153789 8.076 1.202 1.477 1.4067 -0.0809 -0.9338 32405TIP3 H253790 7.942 1.256 1.432 1.0216 0.8201 1.1843 32406TIP3 OH253791 5.357 4.690 12.619 -0.3887 -0.0613 0.3187 32406TIP3 H153792 5.425 4.693 12.552 0.5345 -0.6839 1.2112 32406TIP3 H253793 5.277 4.670 12.570 0.3083 -0.7843 -0.5621 32407TIP3 OH253794 10.804 11.278 12.246 0.3498 0.1986 -0.7079 32407TIP3 H153795 10.730 11.287 12.185 2.5104 2.3003 -3.2905 32407TIP3 H253796 10.796 11.354 12.304 0.3378 0.2910 -0.8298 32408TIP3 OH253797 1.077 9.743 12.413 0.0795 0.2352 0.0909 32408TIP3 H153798 1.078 9.768 12.320 0.5947 1.2919 0.3676 32408TIP3 H253799 1.011 9.800 12.452 -1.4457 -1.4277 0.0785 32409TIP3 OH253800 3.663 1.797 12.426 -0.2700 0.1358 -0.3314 32409TIP3 H153801 3.571 1.812 12.448 -0.2068 1.6013 -0.9082 32409TIP3 H253802 3.661 1.730 12.358 -1.0393 1.1604 -1.3555 32410TIP3 OH253803 5.595 9.169 13.188 0.4747 -0.0491 -0.1504 32410TIP3 H153804 5.613 9.094 13.131 -0.1117 -1.0626 0.9552 32410TIP3 H253805 5.547 9.132 13.262 0.1617 1.4290 0.4251 32411TIP3 OH253806 9.560 1.816 4.369 0.8731 -0.1005 -0.3390 32411TIP3 H153807 9.509 1.761 4.309 -0.4716 1.9105 -1.1450 32411TIP3 H253808 9.516 1.807 4.454 -0.2874 0.8376 -0.8070 32412TIP3 OH253809 4.539 0.300 12.596 0.0498 0.5113 0.1212 32412TIP3 H153810 4.471 0.275 12.533 -0.0671 -1.1337 0.8640 32412TIP3 H253811 4.594 0.361 12.547 -1.1907 0.8628 -0.9248 32413TIP3 OH253812 11.309 10.069 12.710 0.3749 -0.6097 -0.0934 32413TIP3 H153813 11.274 10.050 12.797 0.2995 -0.1787 -0.0277 32413TIP3 H253814 11.360 10.149 12.721 -0.7073 0.1868 -0.7069 32414TIP3 OH253815 6.967 6.460 12.877 -0.2213 -0.1365 0.5526 32414TIP3 H153816 6.921 6.464 12.793 0.8011 -0.1207 -0.0146 32414TIP3 H253817 7.021 6.381 12.872 -0.1619 -0.1481 1.2066 32415TIP3 OH253818 11.127 10.696 1.071 -0.4703 0.4966 -0.5669 32415TIP3 H153819 11.058 10.758 1.096 0.7440 1.4679 0.5363 32415TIP3 H253820 11.208 10.742 1.091 0.4934 -0.9429 -1.0513 32416TIP3 OH253821 10.611 0.930 2.963 -0.2581 -0.1018 -0.1185 32416TIP3 H153822 10.568 1.012 2.939 -1.1036 -0.7663 -0.9743 32416TIP3 H253823 10.690 0.956 3.010 -0.9838 1.1834 0.4215 32417TIP3 OH253824 7.855 7.064 11.227 -0.2766 0.2159 -0.5242 32417TIP3 H153825 7.857 7.111 11.310 -0.5809 1.9447 -1.4390 32417TIP3 H253826 7.762 7.058 11.206 -0.4091 -2.5340 0.4434 32418TIP3 OH253827 0.530 11.385 10.877 -0.1812 0.1563 0.0446 32418TIP3 H153828 0.551 11.318 10.941 0.6833 0.0338 -0.3619 32418TIP3 H253829 0.489 11.337 10.805 0.5971 0.0411 -0.3224 32419TIP3 OH253830 8.362 8.661 3.541 -0.5489 -0.3307 -0.0697 32419TIP3 H153831 8.385 8.743 3.583 -1.1855 -0.8483 1.3826 32419TIP3 H253832 8.442 8.609 3.544 0.3728 0.7932 -2.5708 32420TIP3 OH253833 6.389 5.829 3.521 0.4581 -0.5024 0.1110 32420TIP3 H153834 6.430 5.805 3.604 -1.1338 0.9438 1.3931 32420TIP3 H253835 6.332 5.755 3.500 -0.6030 -0.0749 1.3671 32421TIP3 OH253836 3.628 7.426 1.121 -0.6957 -0.7112 -0.7487 32421TIP3 H153837 3.689 7.454 1.053 -0.3798 -1.5207 -0.8073 32421TIP3 H253838 3.622 7.501 1.181 0.7372 -0.7881 -0.4747 32422TIP3 OH253839 4.958 1.012 2.211 0.2073 0.2387 0.2316 32422TIP3 H153840 4.871 0.987 2.241 0.5765 -1.6646 -0.1891 32422TIP3 H253841 4.950 1.016 2.116 0.2644 1.4525 0.2529 32423TIP3 OH253842 7.713 3.604 1.311 -0.5326 -0.5379 -0.2115 32423TIP3 H153843 7.778 3.666 1.278 -0.5556 -0.3966 0.0104 32423TIP3 H253844 7.764 3.529 1.341 -0.4067 -0.0494 0.8057 32424TIP3 OH253845 7.594 2.652 2.555 0.1039 -0.3189 -0.4340 32424TIP3 H153846 7.620 2.565 2.523 0.0056 -0.4027 -0.2891 32424TIP3 H253847 7.633 2.657 2.643 -0.2401 -0.3835 -0.2779 32425TIP3 OH253848 8.114 5.545 3.640 0.2398 -0.0352 -0.0246 32425TIP3 H153849 8.167 5.476 3.600 0.2309 -0.7602 1.1694 32425TIP3 H253850 8.044 5.498 3.686 -0.4589 0.8355 -0.1627 32426TIP3 OH253851 10.737 4.667 3.479 0.0022 -0.2068 -0.8480 32426TIP3 H153852 10.790 4.606 3.427 -0.1983 -1.3452 0.2525 32426TIP3 H253853 10.800 4.709 3.537 -0.2160 -1.2647 0.1787 32427TIP3 OH253854 0.245 2.920 0.690 0.4876 -0.8042 0.5278 32427TIP3 H153855 0.266 2.979 0.763 1.0462 -0.2580 -0.0619 32427TIP3 H253856 0.313 2.936 0.626 -0.6448 -0.4240 -0.6223 32428TIP3 OH253857 6.795 2.816 12.334 -0.4848 -0.0096 0.4055 32428TIP3 H153858 6.700 2.819 12.351 -0.6271 -0.5978 -0.2179 32428TIP3 H253859 6.802 2.816 12.238 0.2272 1.7501 0.4255 32429TIP3 OH253860 6.351 11.568 2.837 -0.4467 -0.2895 0.0783 32429TIP3 H153861 6.265 11.601 2.861 -0.0335 1.3640 -0.5873 32429TIP3 H253862 6.341 11.537 2.747 -0.1293 0.8978 -0.3896 32430TIP3 OH253863 8.988 4.957 12.288 0.1115 -0.4338 -0.3335 32430TIP3 H153864 9.058 4.912 12.241 -0.0858 -1.8275 0.6360 32430TIP3 H253865 8.908 4.933 12.241 -0.1782 -2.4426 1.0237 32431TIP3 OH253866 3.704 3.863 0.661 -0.4142 0.3484 -0.6745 32431TIP3 H153867 3.640 3.910 0.607 -0.6252 0.4186 -0.3638 32431TIP3 H253868 3.676 3.879 0.751 -0.4910 -0.3813 -0.5695 32432TIP3 OH253869 0.872 6.728 3.787 0.2720 -0.3148 0.1043 32432TIP3 H153870 0.834 6.789 3.724 -3.8903 0.0760 2.5444 32432TIP3 H253871 0.826 6.646 3.772 1.8152 -1.2741 0.3911 32433TIP3 OH253872 10.802 7.259 0.461 0.0527 0.5958 0.4703 32433TIP3 H153873 10.847 7.343 0.457 1.5776 -0.2282 -1.6353 32433TIP3 H253874 10.799 7.229 0.370 -1.1075 -1.2964 1.0721 32434TIP3 OH253875 11.026 1.764 3.391 0.5959 0.3082 0.4298 32434TIP3 H153876 10.935 1.735 3.386 0.2966 1.3002 -0.1097 32434TIP3 H253877 11.073 1.706 3.331 0.3505 -0.2616 0.7711 32435TIP3 OH253878 2.223 10.026 4.510 0.6338 0.3146 0.9190 32435TIP3 H153879 2.288 10.005 4.577 0.4978 0.1362 0.9926 32435TIP3 H253880 2.229 10.121 4.501 -1.4742 0.7704 3.3472 32436TIP3 OH253881 11.472 9.523 12.498 -0.0344 -0.4155 0.5243 32436TIP3 H153882 11.561 9.497 12.520 0.5341 -0.8270 -1.9497 32436TIP3 H253883 11.435 9.555 12.580 2.6927 0.6862 1.4344 32437TIP3 OH253884 0.811 1.599 12.292 -0.0676 0.0644 0.1206 32437TIP3 H153885 0.866 1.579 12.368 -0.4361 -0.5063 0.2434 32437TIP3 H253886 0.829 1.528 12.230 -1.0052 -0.3821 0.3487 32438TIP3 OH253887 3.528 10.750 4.112 0.0030 -0.0411 -0.4331 32438TIP3 H153888 3.474 10.805 4.056 -0.5477 0.3094 0.4323 32438TIP3 H253889 3.534 10.797 4.194 -0.7540 -1.4141 0.4448 32439TIP3 OH253890 4.669 3.519 3.284 0.3056 -0.4120 -0.0464 32439TIP3 H153891 4.612 3.442 3.278 -2.5798 1.5813 -0.4644 32439TIP3 H253892 4.641 3.575 3.212 1.9893 1.2293 0.5031 32440TIP3 OH253893 10.443 2.242 1.655 0.1686 0.5855 0.6150 32440TIP3 H153894 10.438 2.153 1.691 0.7195 0.1278 -0.4166 32440TIP3 H253895 10.352 2.267 1.640 0.0717 -1.0427 -2.0225 32441TIP3 OH253896 5.700 3.164 13.055 0.0331 -0.3330 -0.0401 32441TIP3 H153897 5.648 3.175 13.134 -0.0114 -1.1049 0.0488 32441TIP3 H253898 5.777 3.115 13.083 -0.2736 -1.1428 -0.5673 32442TIP3 OH253899 1.871 5.144 1.463 0.1425 0.1211 -0.0280 32442TIP3 H153900 1.849 5.184 1.379 0.5208 0.1103 -0.1309 32442TIP3 H253901 1.802 5.080 1.478 0.5030 -0.4316 -0.7024 32443TIP3 OH253902 5.279 10.985 9.098 0.2238 0.1575 0.1100 32443TIP3 H153903 5.235 10.946 9.023 1.8050 -0.1350 -0.7199 32443TIP3 H253904 5.279 11.079 9.080 1.3683 0.0201 -0.7369 32444TIP3 OH253905 10.496 6.499 11.406 -0.6713 -1.0932 -0.4174 32444TIP3 H153906 10.434 6.487 11.334 -0.4556 -0.3007 -0.7411 32444TIP3 H253907 10.576 6.530 11.364 -0.2389 -1.5621 0.0623 32445TIP3 OH253908 7.889 11.226 2.884 -0.1736 -0.1368 0.3744 32445TIP3 H153909 7.893 11.137 2.919 0.9882 0.1134 0.9213 32445TIP3 H253910 7.904 11.215 2.790 0.6238 -0.4652 0.5361 32446TIP3 OH253911 5.390 0.052 1.775 0.3422 0.4669 -0.2901 32446TIP3 H153912 5.432 0.137 1.793 3.0823 -0.9711 0.6079 32446TIP3 H253913 5.439 -0.011 1.827 -2.2846 -1.6121 -0.0746 32447TIP3 OH253914 8.763 8.702 0.535 0.8261 0.1664 -0.3836 32447TIP3 H153915 8.821 8.704 0.459 -0.4626 1.1549 -1.3816 32447TIP3 H253916 8.683 8.662 0.503 0.4082 0.2161 0.5759 32448TIP3 OH253917 4.952 1.342 1.975 -0.0451 0.1014 0.4353 32448TIP3 H153918 4.989 1.414 2.027 0.7327 0.3682 -0.4515 32448TIP3 H253919 4.912 1.385 1.900 0.9379 -0.4129 -0.4049 32449TIP3 OH253920 1.919 8.678 10.818 -0.5943 -0.3206 0.3708 32449TIP3 H153921 2.004 8.646 10.848 -1.5864 -0.9872 2.6822 32449TIP3 H253922 1.917 8.770 10.847 -0.5061 -0.1768 -0.0712 32450TIP3 OH253923 9.594 4.030 2.014 0.9588 -0.1962 0.2537 32450TIP3 H153924 9.512 4.074 1.992 2.4073 1.4098 -2.5329 32450TIP3 H253925 9.626 4.077 2.091 0.2739 0.6019 0.0755 32451TIP3 OH253926 8.847 5.684 10.371 0.1303 0.1080 -0.3838 32451TIP3 H153927 8.903 5.693 10.294 0.2622 0.6322 -0.2284 32451TIP3 H253928 8.843 5.772 10.409 -1.3373 0.2313 -0.7632 32452TIP3 OH253929 11.529 11.612 2.968 -0.2241 0.0840 0.1108 32452TIP3 H153930 11.476 11.672 3.020 0.3491 0.0438 0.7678 32452TIP3 H253931 11.574 11.558 3.034 -0.3113 -0.6880 -0.4563 32453TIP3 OH253932 0.609 11.323 0.834 -0.8528 0.0485 0.2936 32453TIP3 H153933 0.637 11.339 0.924 -0.0318 0.8207 -0.0826 32453TIP3 H253934 0.518 11.292 0.842 -0.8070 0.1582 1.3740 32454TIP3 OH253935 1.817 5.913 12.775 0.5805 0.3171 -0.0397 32454TIP3 H153936 1.911 5.897 12.768 0.4657 -0.8409 0.6859 32454TIP3 H253937 1.796 5.886 12.864 -0.2470 1.6990 0.2077 32455TIP3 OH253938 2.763 3.565 1.613 0.2873 -0.1896 0.1651 32455TIP3 H153939 2.856 3.546 1.621 0.3083 0.0310 0.4300 32455TIP3 H253940 2.725 3.482 1.583 0.6523 -0.1107 -0.5546 32456TIP3 OH253941 2.215 4.498 12.227 0.2672 -0.6688 -0.4184 32456TIP3 H153942 2.268 4.572 12.255 1.0276 -1.4631 0.2958 32456TIP3 H253943 2.140 4.538 12.182 0.3223 0.5559 0.5094 32457TIP3 OH253944 1.818 9.713 11.437 -0.4468 -1.0586 -0.3177 32457TIP3 H153945 1.860 9.791 11.474 2.4588 -2.3712 -0.5789 32457TIP3 H253946 1.821 9.649 11.508 0.7547 -2.0798 -1.2390 32458TIP3 OH253947 8.154 4.952 4.487 0.5192 0.1387 -0.3250 32458TIP3 H153948 8.168 4.887 4.418 -0.9348 0.0437 -0.5667 32458TIP3 H253949 8.211 4.925 4.558 0.8834 -0.6690 -0.9091 32459TIP3 OH253950 4.908 0.958 11.090 -0.2525 -0.2476 -0.0506 32459TIP3 H153951 4.822 0.997 11.109 0.2639 0.3816 1.1554 32459TIP3 H253952 4.963 1.033 11.068 0.0863 -0.6110 -0.4444 32460TIP3 OH253953 4.815 11.581 0.243 -0.5250 0.2348 0.2521 32460TIP3 H153954 4.901 11.619 0.227 -0.7570 0.1396 -1.3027 32460TIP3 H253955 4.792 11.610 0.332 1.7292 -0.9718 1.3122 32461TIP3 OH253956 3.971 8.227 3.922 -0.2287 0.0659 -0.3322 32461TIP3 H153957 4.009 8.175 3.852 0.5762 -0.2552 0.3234 32461TIP3 H253958 3.984 8.318 3.895 -0.4531 -0.0579 -0.8628 32462TIP3 OH253959 11.181 10.264 1.282 0.1334 0.0126 0.4035 32462TIP3 H153960 11.263 10.274 1.233 1.2662 -2.7432 1.5225 32462TIP3 H253961 11.186 10.329 1.351 -0.0880 1.8943 -1.2610 32463TIP3 OH253962 4.486 7.441 12.452 -0.0540 0.0685 -0.1758 32463TIP3 H153963 4.507 7.467 12.362 -1.2649 -1.6733 -1.0010 32463TIP3 H253964 4.572 7.433 12.494 0.5056 1.7715 -0.8705 32464TIP3 OH253965 10.312 6.945 0.708 0.3487 0.3683 -0.1373 32464TIP3 H153966 10.381 6.974 0.768 -1.0222 2.2091 0.6298 32464TIP3 H253967 10.352 6.949 0.622 1.5083 0.3775 0.3808 32465TIP3 OH253968 7.691 4.639 12.569 -0.0446 -0.0146 0.2157 32465TIP3 H153969 7.664 4.729 12.556 -0.6196 -0.2739 -0.4620 32465TIP3 H253970 7.748 4.619 12.495 -0.8333 -0.5466 -0.2646 32466TIP3 OH253971 2.167 6.488 11.586 0.2045 -0.1436 -0.2049 32466TIP3 H153972 2.127 6.407 11.551 -1.1276 -0.1298 1.1808 32466TIP3 H253973 2.104 6.557 11.563 0.9173 0.3803 -0.6194 32467TIP3 OH253974 11.228 10.493 11.599 -0.4126 0.3197 -0.4308 32467TIP3 H153975 11.153 10.507 11.657 -0.3441 0.6795 -0.4294 32467TIP3 H253976 11.213 10.406 11.562 1.0798 -1.3028 2.4194 32468TIP3 OH253977 3.009 3.809 4.515 0.4457 -0.0538 0.3539 32468TIP3 H153978 3.003 3.893 4.560 -0.5705 0.2802 -0.3527 32468TIP3 H253979 2.927 3.802 4.466 -0.0054 -1.9966 1.2920 32469TIP3 OH253980 10.882 10.765 10.609 0.5057 0.1299 -0.3534 32469TIP3 H153981 10.896 10.817 10.687 -1.1409 0.0646 0.0301 32469TIP3 H253982 10.855 10.679 10.641 0.6232 -0.1558 -0.9903 32470TIP3 OH253983 1.135 0.664 9.026 0.3636 -0.2893 0.0205 32470TIP3 H153984 1.171 0.587 9.070 -0.0758 -0.4693 0.0705 32470TIP3 H253985 1.174 0.738 9.071 2.0166 -0.4686 -1.0202 32471TIP3 OH253986 0.330 8.510 2.333 -0.5985 -0.8006 -0.6855 32471TIP3 H153987 0.383 8.431 2.326 -2.4070 -2.5930 2.9898 32471TIP3 H253988 0.240 8.481 2.315 -1.2526 0.4981 0.3109 32472TIP3 OH253989 7.746 8.164 2.515 -0.0410 0.6834 0.1344 32472TIP3 H153990 7.774 8.254 2.534 -1.1609 1.1399 -0.3060 32472TIP3 H253991 7.662 8.155 2.560 -0.6090 0.3298 -0.9742 32473TIP3 OH253992 11.400 7.041 0.186 0.4206 0.7482 0.2499 32473TIP3 H153993 11.450 6.973 0.232 0.2214 0.8371 0.6035 32473TIP3 H253994 11.333 6.993 0.138 0.7889 0.6352 -0.1544 32474TIP3 OH253995 0.792 2.452 12.877 0.2320 0.4162 0.2060 32474TIP3 H153996 0.709 2.498 12.892 -0.1793 0.5534 -2.1734 32474TIP3 H253997 0.858 2.507 12.919 -0.6634 1.2568 0.5457 32475TIP3 OH253998 4.428 11.209 10.141 0.0658 -0.1320 -0.0391 32475TIP3 H153999 4.419 11.171 10.228 0.4782 -1.1878 -0.4467 32475TIP3 H254000 4.521 11.200 10.120 0.6083 2.8181 0.6030 32476TIP3 OH254001 2.081 4.272 12.183 0.5255 -0.2037 0.2810 32476TIP3 H154002 2.142 4.346 12.186 -1.0785 1.2321 -0.6938 32476TIP3 H254003 2.011 4.296 12.244 1.0613 -2.0202 1.7127 32477TIP3 OH254004 9.834 8.040 10.441 -0.6171 0.0833 0.3138 32477TIP3 H154005 9.835 7.959 10.390 1.4147 0.5331 -0.4538 32477TIP3 H254006 9.741 8.059 10.454 -1.1545 -1.7352 -0.4703 32478TIP3 OH254007 0.304 5.748 12.424 0.2267 0.2368 0.2192 32478TIP3 H154008 0.222 5.713 12.389 -1.0070 0.4987 2.6193 32478TIP3 H254009 0.321 5.826 12.371 -0.9936 0.1019 -0.4047 32479TIP3 OH254010 3.411 10.446 0.870 0.2448 -0.4493 -0.1472 32479TIP3 H154011 3.456 10.367 0.898 -0.3489 -0.4524 0.8518 32479TIP3 H254012 3.457 10.517 0.914 -0.5116 -0.4257 0.6224 32480TIP3 OH254013 8.726 4.349 12.090 0.6774 0.3796 -0.3004 32480TIP3 H154014 8.642 4.394 12.103 0.3618 0.5638 -2.5324 32480TIP3 H254015 8.784 4.387 12.155 -0.3249 2.0327 -0.3019 32481TIP3 OH254016 3.995 10.068 2.028 -0.0385 0.4586 -0.5058 32481TIP3 H154017 4.025 9.978 2.044 -0.3387 0.4843 0.2090 32481TIP3 H254018 3.925 10.058 1.963 0.7343 0.2964 -1.3389 32482TIP3 OH254019 8.943 8.845 3.868 0.1362 0.5739 0.3031 32482TIP3 H154020 8.948 8.827 3.774 -1.3494 -1.1310 0.4940 32482TIP3 H254021 8.884 8.920 3.874 1.0575 1.3545 -0.1626 32483TIP3 OH254022 8.633 6.141 13.496 0.1142 0.2884 -0.0594 32483TIP3 H154023 8.696 6.116 13.429 0.7585 -4.6909 1.9465 32483TIP3 H254024 8.685 6.147 13.577 -1.2586 1.5965 0.7775 32484TIP3 OH254025 6.432 11.492 12.911 0.6051 0.4057 0.0209 32484TIP3 H154026 6.363 11.463 12.970 1.2580 0.9641 1.0815 32484TIP3 H254027 6.423 11.434 12.835 -0.6824 0.1250 0.3552 32485TIP3 OH254028 1.974 10.798 13.467 -0.7429 0.0600 0.4901 32485TIP3 H154029 1.880 10.780 13.465 -0.3515 -2.1702 -0.8183 32485TIP3 H254030 1.988 10.858 13.393 -0.9312 -0.9675 -0.4086 32486TIP3 OH254031 8.093 6.624 12.245 0.3515 0.5750 -0.1337 32486TIP3 H154032 8.072 6.602 12.335 -2.5155 -0.0701 -0.8647 32486TIP3 H254033 8.143 6.549 12.213 0.8411 0.5259 0.7141 32487TIP3 OH254034 2.607 3.721 0.583 -0.1843 0.2868 -0.3835 32487TIP3 H154035 2.605 3.812 0.614 0.3327 0.1984 -0.0676 32487TIP3 H254036 2.579 3.725 0.492 0.3997 0.8398 -0.5424 32488TIP3 OH254037 0.245 2.276 3.147 -0.2484 0.0267 -1.4677 32488TIP3 H154038 0.255 2.345 3.081 1.5370 1.1205 -0.1527 32488TIP3 H254039 0.175 2.308 3.204 -2.1978 -1.1857 -3.0349 32489TIP3 OH254040 1.935 0.708 1.503 0.3798 -0.0006 0.0790 32489TIP3 H154041 2.021 0.719 1.462 0.3700 1.4819 0.4090 32489TIP3 H254042 1.901 0.797 1.513 0.2096 -0.2770 2.8933 32490TIP3 OH254043 6.890 3.757 11.805 0.5433 0.6631 -0.1106 32490TIP3 H154044 6.958 3.778 11.868 -1.8176 0.1748 2.7965 32490TIP3 H254045 6.904 3.818 11.732 2.5685 2.2093 1.4872 32491TIP3 OH254046 1.019 9.031 10.741 0.2963 0.7233 0.0984 32491TIP3 H154047 1.068 9.040 10.822 0.4075 0.6426 0.0405 32491TIP3 H254048 1.025 9.116 10.699 0.7395 0.5917 -0.1071 32492TIP3 OH254049 5.682 10.088 2.832 0.0228 0.4910 0.0693 32492TIP3 H154050 5.661 10.020 2.896 -0.4409 0.0698 -0.5203 32492TIP3 H254051 5.776 10.077 2.816 0.3286 1.1501 1.2968 32493TIP3 OH254052 4.868 10.242 3.435 0.3324 0.3662 -0.5421 32493TIP3 H154053 4.913 10.309 3.383 1.1588 -0.0787 -0.4198 32493TIP3 H254054 4.792 10.218 3.382 1.1376 -0.0538 -1.5579 32494TIP3 OH254055 2.836 6.705 2.093 -0.0033 -0.8060 -0.3749 32494TIP3 H154056 2.897 6.681 2.163 -1.3836 -2.1348 0.4440 32494TIP3 H254057 2.809 6.794 2.114 0.8808 -0.5686 -0.1933 32495TIP3 OH254058 3.681 6.129 4.557 -0.6320 0.4892 0.0208 32495TIP3 H154059 3.657 6.036 4.552 -0.9439 0.6062 -0.9681 32495TIP3 H254060 3.606 6.171 4.598 -2.3838 0.8832 -3.2236 32496TIP3 OH254061 2.362 3.719 11.876 -0.1387 0.1604 0.0938 32496TIP3 H154062 2.341 3.626 11.877 0.3660 0.0456 0.4666 32496TIP3 H254063 2.457 3.722 11.889 -0.3706 0.7973 1.9676 32497TIP3 OH254064 9.605 10.943 1.614 0.3978 0.4289 0.2287 32497TIP3 H154065 9.638 10.909 1.697 2.4156 -0.1449 -0.7441 32497TIP3 H254066 9.678 10.992 1.577 0.2233 -0.8870 -2.0676 32498TIP3 OH254067 11.107 8.772 0.483 0.1545 0.6219 0.2422 32498TIP3 H154068 11.176 8.787 0.548 -0.2756 0.4588 0.7390 32498TIP3 H254069 11.060 8.695 0.515 0.3944 0.0815 -0.6461 32499TIP3 OH254070 8.245 6.612 4.667 -0.1449 0.0243 0.3749 32499TIP3 H154071 8.156 6.580 4.649 0.9561 -1.6593 -2.8093 32499TIP3 H254072 8.280 6.551 4.732 -1.0041 0.1956 1.0149 32500TIP3 OH254073 3.159 4.002 1.924 -0.5224 0.2965 0.1044 32500TIP3 H154074 3.217 3.932 1.895 -0.1750 1.2031 -1.4482 32500TIP3 H254075 3.089 3.956 1.972 0.3749 -0.9748 0.2390 32501TIP3 OH254076 10.818 5.539 8.901 0.1977 -0.4893 -0.9755 32501TIP3 H154077 10.850 5.507 8.986 2.0703 -1.9267 -2.1607 32501TIP3 H254078 10.884 5.601 8.872 -0.6625 0.3413 -1.2069 32502TIP3 OH254079 5.131 7.509 1.048 -0.0161 0.1852 0.1808 32502TIP3 H154080 5.123 7.592 1.003 3.9496 1.2587 1.1431 32502TIP3 H254081 5.141 7.532 1.140 2.2846 -1.2153 0.3505 32503TIP3 OH254082 2.676 11.457 1.194 0.0357 0.0547 -0.0193 32503TIP3 H154083 2.681 11.527 1.129 0.1792 -0.5386 -0.6536 32503TIP3 H254084 2.737 11.484 1.262 0.3048 0.4097 -0.3975 32504TIP3 OH254085 0.553 10.150 10.316 -0.0754 -0.5088 0.0059 32504TIP3 H154086 0.500 10.191 10.384 0.1769 -0.5864 0.2511 32504TIP3 H254087 0.492 10.092 10.270 -0.2356 -0.4962 0.1974 32505TIP3 OH254088 9.453 1.552 4.290 0.1960 -0.0418 -0.1163 32505TIP3 H154089 9.548 1.545 4.292 0.3293 1.5253 0.3165 32505TIP3 H254090 9.422 1.463 4.268 1.7304 -0.5956 -0.1141 32506TIP3 OH254091 10.936 11.115 1.859 0.2565 -0.0809 0.1542 32506TIP3 H154092 10.958 11.105 1.767 0.3974 -0.8756 0.2619 32506TIP3 H254093 10.917 11.208 1.870 3.9741 0.8639 0.1181 32507TIP3 OH254094 2.908 8.877 2.670 -0.4025 0.1790 -0.4913 32507TIP3 H154095 2.834 8.912 2.621 -0.0506 0.3311 -0.9292 32507TIP3 H254096 2.985 8.918 2.629 0.0351 -1.1564 -1.0661 32508TIP3 OH254097 1.492 10.673 11.315 0.3821 -0.4675 0.8322 32508TIP3 H154098 1.481 10.768 11.310 0.3922 -0.5137 -0.3965 32508TIP3 H254099 1.587 10.660 11.321 0.5104 -0.4223 -0.6237 32509TIP3 OH254100 10.374 2.533 11.235 0.2974 -0.5070 -0.1602 32509TIP3 H154101 10.357 2.616 11.190 -0.4919 -0.5037 0.1236 32509TIP3 H254102 10.403 2.559 11.323 -2.1103 -0.5029 0.6996 32510TIP3 OH254103 9.721 4.942 12.317 -0.1340 -0.1476 -0.1186 32510TIP3 H154104 9.700 4.871 12.378 0.0266 2.1177 2.7649 32510TIP3 H254105 9.812 4.925 12.292 0.6514 0.1249 2.2799 32511TIP3 OH254106 1.414 0.383 3.603 -0.0308 -0.0784 0.2155 32511TIP3 H154107 1.382 0.473 3.599 -0.0108 -0.1147 -1.0882 32511TIP3 H254108 1.506 0.389 3.578 0.0838 -0.4145 0.5448 32512TIP3 OH254109 2.593 9.596 4.380 -0.3324 0.3370 0.0683 32512TIP3 H154110 2.557 9.651 4.449 -0.7747 0.0701 0.0581 32512TIP3 H254111 2.585 9.507 4.415 -1.9146 0.0662 -0.9025 32513TIP3 OH254112 6.100 1.897 2.947 0.9081 0.1977 0.1316 32513TIP3 H154113 6.143 1.935 2.870 3.5336 -0.3574 1.2305 32513TIP3 H254114 6.008 1.888 2.920 1.6110 0.4830 -2.7475 32514TIP3 OH254115 1.635 7.530 9.540 -0.3501 0.2794 -0.7515 32514TIP3 H154116 1.725 7.553 9.563 -0.0062 -0.5951 -1.2174 32514TIP3 H254117 1.582 7.581 9.602 0.5000 -0.7079 0.8710 32515TIP3 OH254118 10.987 5.734 9.061 0.5483 0.1044 -0.1235 32515TIP3 H154119 10.943 5.784 8.994 -1.5839 -1.9628 -0.3981 32515TIP3 H254120 11.058 5.689 9.015 1.1046 1.1485 -0.3025 32516TIP3 OH254121 5.935 0.225 2.522 0.1634 -0.0611 0.5022 32516TIP3 H154122 5.854 0.251 2.479 0.6271 2.5119 1.0222 32516TIP3 H254123 5.909 0.198 2.610 -0.1379 1.1571 0.8093 32517TIP3 OH254124 1.048 7.633 13.217 -0.8118 0.5674 -0.0355 32517TIP3 H154125 1.053 7.654 13.310 0.8521 2.5721 -0.4917 32517TIP3 H254126 1.124 7.678 13.179 -1.3187 -0.4006 -2.3238 32518TIP3 OH254127 7.532 2.691 10.556 -0.3299 0.4848 0.1152 32518TIP3 H154128 7.498 2.701 10.467 -0.8053 -1.2672 0.0514 32518TIP3 H254129 7.611 2.744 10.558 -0.5057 0.8402 -1.2465 32519TIP3 OH254130 2.222 11.031 10.775 0.1140 -0.6590 -0.5015 32519TIP3 H154131 2.293 10.980 10.734 1.1249 0.1923 0.1364 32519TIP3 H254132 2.267 11.101 10.821 -1.1838 0.0700 -0.3064 32520TIP3 OH254133 0.772 2.595 3.096 -0.0944 -0.2914 -0.1394 32520TIP3 H154134 0.777 2.575 3.189 -0.9568 0.4460 0.0756 32520TIP3 H254135 0.785 2.510 3.052 -0.7361 -0.8205 0.6697 32521TIP3 OH254136 1.752 2.969 2.088 -0.2264 0.1457 -0.6430 32521TIP3 H154137 1.799 3.028 2.029 0.1978 1.1343 0.6642 32521TIP3 H254138 1.761 3.008 2.174 0.7303 -2.2063 0.4105 32522TIP3 OH254139 8.184 4.126 10.500 -0.2310 -0.3219 0.3930 32522TIP3 H154140 8.093 4.156 10.510 -0.3723 -0.1091 -1.2585 32522TIP3 H254141 8.226 4.149 10.583 -1.0647 1.8783 0.2785 32523TIP3 OH254142 2.396 10.303 3.486 0.1071 0.5013 -0.3562 32523TIP3 H154143 2.307 10.279 3.512 0.9070 -1.1972 1.0669 32523TIP3 H254144 2.385 10.375 3.424 -2.2395 0.3530 -0.1914 32524TIP3 OH254145 4.834 11.026 12.246 -0.5086 0.3465 0.0033 32524TIP3 H154146 4.795 11.023 12.158 -0.9363 0.4916 0.1847 32524TIP3 H254147 4.847 11.119 12.263 -0.3864 0.3156 0.0796 32525TIP3 OH254148 8.391 0.818 9.620 0.3328 -0.2450 -0.7308 32525TIP3 H154149 8.381 0.886 9.553 1.0875 -0.8097 -1.4357 32525TIP3 H254150 8.437 0.747 9.575 0.0150 -1.0132 0.1405 32526TIP3 OH254151 3.157 9.371 12.502 -1.2090 0.2583 -0.1803 32526TIP3 H154152 3.075 9.328 12.478 -2.2657 1.6791 0.7231 32526TIP3 H254153 3.191 9.317 12.574 -0.3919 -1.3366 -1.6716 32527TIP3 OH254154 7.756 4.160 11.119 0.0063 0.3453 0.1407 32527TIP3 H154155 7.845 4.152 11.083 -0.5648 -0.7627 -1.1063 32527TIP3 H254156 7.753 4.094 11.188 0.4173 0.9976 0.7997 32528TIP3 OH254157 9.226 0.966 9.404 -0.0017 -0.0177 -0.1691 32528TIP3 H154158 9.206 0.900 9.338 -0.2644 -1.5813 1.3862 32528TIP3 H254159 9.320 0.955 9.420 -0.3661 -1.2621 1.3158 32529TIP3 OH254160 3.078 0.486 4.500 0.7581 0.0695 -0.1856 32529TIP3 H154161 3.013 0.423 4.469 0.0690 0.6482 0.0199 32529TIP3 H254162 3.107 0.532 4.421 0.3508 0.3118 -0.2018 32530TIP3 OH254163 0.929 8.520 9.404 -0.0636 0.1138 -0.0612 32530TIP3 H154164 0.990 8.585 9.439 0.6511 -0.4123 -0.3270 32530TIP3 H254165 0.863 8.572 9.358 -0.0518 0.7096 0.5697 32531TIP3 OH254166 2.352 8.797 2.827 0.0709 -0.4814 0.3261 32531TIP3 H154167 2.276 8.811 2.771 -0.6189 -0.0338 1.3219 32531TIP3 H254168 2.403 8.730 2.783 1.0179 1.7344 -2.2513 32532TIP3 OH254169 5.013 2.357 1.627 0.0011 0.3245 0.2804 32532TIP3 H154170 5.082 2.376 1.690 -0.2342 1.4010 0.2387 32532TIP3 H254171 5.057 2.360 1.542 0.1833 -0.4577 0.3376 32533TIP3 OH254172 0.751 7.012 12.898 0.3011 0.5581 0.3118 32533TIP3 H154173 0.842 7.005 12.927 0.3624 3.5209 1.1914 32533TIP3 H254174 0.750 7.086 12.837 -1.4882 0.5285 0.2322 32534TIP3 OH254175 9.768 1.595 3.266 -0.6349 0.3681 0.3589 32534TIP3 H154176 9.693 1.638 3.224 -0.7187 0.4335 0.5762 32534TIP3 H254177 9.819 1.668 3.302 -0.1426 0.3677 -0.3266 32535TIP3 OH254178 4.961 9.248 4.294 0.1801 -0.0330 0.0783 32535TIP3 H154179 4.876 9.208 4.274 0.1098 0.0886 0.1325 32535TIP3 H254180 4.983 9.214 4.381 -1.6753 2.9398 1.9031 32536TIP3 OH254181 9.562 2.568 4.335 -0.4268 -0.1470 -0.2506 32536TIP3 H154182 9.647 2.530 4.360 -0.2364 1.3537 1.6734 32536TIP3 H254183 9.515 2.575 4.418 -1.0242 2.3337 -0.7357 32537TIP3 OH254184 8.568 7.460 3.198 -0.6632 0.3098 -0.0014 32537TIP3 H154185 8.528 7.499 3.121 -0.2450 0.4278 -0.1628 32537TIP3 H254186 8.662 7.460 3.179 -0.6730 -1.0662 -0.1407 32538TIP3 OH254187 7.529 7.005 4.676 -0.3072 0.0204 0.1431 32538TIP3 H154188 7.566 7.054 4.749 0.8905 -0.8114 0.1215 32538TIP3 H254189 7.577 6.923 4.675 -0.2037 0.0522 -1.6546 32539TIP3 OH254190 1.805 7.531 9.852 0.3039 -0.2646 -0.5064 32539TIP3 H154191 1.778 7.451 9.807 -0.1392 -0.1577 -0.4403 32539TIP3 H254192 1.824 7.592 9.781 -0.3955 -0.0960 -0.5584 32540TIP3 OH254193 0.832 4.398 3.643 -0.3428 -0.2553 -0.1784 32540TIP3 H154194 0.881 4.388 3.561 -1.6891 0.5835 -1.1221 32540TIP3 H254195 0.818 4.492 3.651 -2.8811 -0.5359 -0.6347 32541TIP3 OH254196 2.067 2.627 4.181 -0.0442 -0.0518 0.5193 32541TIP3 H154197 2.091 2.671 4.100 -0.1746 -1.3206 -0.2397 32541TIP3 H254198 1.973 2.645 4.191 0.3776 1.7952 1.4993 32542TIP3 OH254199 6.642 9.110 3.791 0.7981 -0.3019 0.1714 32542TIP3 H154200 6.644 9.187 3.847 -0.1423 1.2046 -1.7535 32542TIP3 H254201 6.733 9.097 3.765 0.9930 0.0499 0.6679 32543TIP3 OH254202 0.152 1.418 1.223 -0.0412 0.1174 0.2620 32543TIP3 H154203 0.066 1.377 1.233 -1.2507 2.5354 0.4970 32543TIP3 H254204 0.168 1.419 1.129 -0.0949 -0.6555 0.2418 32544TIP3 OH254205 1.341 1.527 4.961 -0.1576 -0.0144 -0.5509 32544TIP3 H154206 1.404 1.458 4.978 0.1023 0.0839 -1.0979 32544TIP3 H254207 1.274 1.486 4.907 -1.6072 -0.6490 1.6193 32545TIP3 OH254208 3.358 10.734 1.490 -0.1213 -0.0170 -0.1460 32545TIP3 H154209 3.404 10.817 1.505 -0.2164 0.5655 -2.5825 32545TIP3 H254210 3.382 10.710 1.400 -1.1456 -1.9583 0.0546 32546TIP3 OH254211 6.966 7.809 4.266 -0.8167 0.2143 0.1544 32546TIP3 H154212 6.994 7.780 4.352 1.2376 0.7128 -0.2991 32546TIP3 H254213 7.000 7.898 4.258 -0.6876 0.0676 -1.2841 32547TIP3 OH254214 1.375 5.746 12.333 0.0848 -0.0719 -0.6808 32547TIP3 H154215 1.421 5.693 12.268 0.4259 -2.8405 1.6032 32547TIP3 H254216 1.319 5.683 12.378 -1.9010 2.1954 0.1945 32548TIP3 OH254217 3.617 9.734 0.887 -1.1532 -0.2282 -0.2917 32548TIP3 H154218 3.683 9.707 0.824 -2.0742 -1.3212 -0.8440 32548TIP3 H254219 3.665 9.780 0.955 0.3553 -2.0650 -0.0465 32549TIP3 OH254220 1.999 10.869 3.509 0.4609 0.3689 0.2650 32549TIP3 H154221 2.028 10.884 3.419 -2.2747 0.8215 -0.6417 32549TIP3 H254222 1.925 10.809 3.501 -1.9233 2.8557 1.7931 32550TIP3 OH254223 4.094 2.883 4.729 -0.0197 -0.1934 0.4598 32550TIP3 H154224 4.104 2.968 4.686 2.4087 0.2355 1.6778 32550TIP3 H254225 4.000 2.874 4.743 -0.6182 0.9451 -2.2570 32551TIP3 OH254226 1.398 10.577 0.831 0.0050 -0.0475 -0.1727 32551TIP3 H154227 1.464 10.508 0.837 -1.7239 -1.8580 -1.0222 32551TIP3 H254228 1.363 10.570 0.742 -0.5258 1.6458 -0.1306 32552TIP3 OH254229 2.013 10.162 1.153 -0.0339 0.1998 0.0302 32552TIP3 H154230 2.081 10.116 1.103 -0.3339 -0.5456 0.2901 32552TIP3 H254231 1.987 10.234 1.096 -1.0796 -1.2098 -1.3752 32553TIP3 OH254232 1.145 0.021 13.438 0.7202 -0.2448 -0.1847 32553TIP3 H154233 1.116 0.111 13.422 0.0206 -0.4680 -0.1936 32553TIP3 H254234 1.240 0.025 13.432 0.6553 0.3496 -0.9587 32554TIP3 OH254235 5.294 1.913 3.756 -0.2406 -0.0480 0.6816 32554TIP3 H154236 5.380 1.953 3.741 -1.0794 1.6715 0.1825 32554TIP3 H254237 5.263 1.952 3.837 -1.3022 0.7663 -0.0882 32555TIP3 OH254238 9.403 3.991 0.748 -0.2520 -0.1694 0.3118 32555TIP3 H154239 9.487 3.975 0.791 0.5556 -0.9688 -1.4608 32555TIP3 H254240 9.356 3.909 0.756 1.0074 -1.3021 -2.5633 32556TIP3 OH254241 2.473 9.056 0.167 -0.8216 0.1504 0.4331 32556TIP3 H154242 2.545 9.089 0.220 -0.2704 0.5192 -0.5132 32556TIP3 H254243 2.508 8.978 0.125 -1.1861 -0.0317 0.4685 32557TIP3 OH254244 10.952 10.823 11.143 -0.7128 -0.3041 0.3344 32557TIP3 H154245 10.969 10.862 11.229 0.1346 1.0702 -0.4218 32557TIP3 H254246 11.001 10.741 11.143 -1.2326 -0.6318 1.3834 32558TIP3 OH254247 6.573 6.007 0.549 -0.1821 0.3578 -0.7109 32558TIP3 H154248 6.656 5.977 0.587 -0.5659 -1.2650 -1.0653 32558TIP3 H254249 6.598 6.073 0.485 1.0132 -1.1498 -1.8761 32559TIP3 OH254250 3.026 6.154 3.393 -0.3227 -0.0760 0.0287 32559TIP3 H154251 3.084 6.205 3.450 -0.2110 -1.0237 0.7839 32559TIP3 H254252 3.070 6.154 3.308 -0.1545 0.7860 0.1090 32560TIP3 OH254253 10.019 11.522 0.253 -0.0287 -0.0540 -0.1162 32560TIP3 H154254 10.035 11.515 0.347 0.9013 -1.7687 -0.3748 32560TIP3 H254255 10.102 11.552 0.216 -0.4417 0.7830 -0.3807 32561TIP3 OH254256 2.357 9.434 11.782 -0.4479 0.0127 0.2818 32561TIP3 H154257 2.361 9.519 11.737 -0.0847 -0.1624 -0.0305 32561TIP3 H254258 2.283 9.441 11.842 -1.6553 -0.1061 -1.1103 32562TIP3 OH254259 10.393 5.804 9.038 0.0215 -0.0039 0.0071 32562TIP3 H154260 10.414 5.887 8.995 -1.1894 1.0982 1.4426 32562TIP3 H254261 10.477 5.761 9.049 0.6347 0.8423 -1.1061 32563TIP3 OH254262 4.470 1.787 12.258 -0.0999 0.6758 0.1740 32563TIP3 H154263 4.511 1.873 12.243 0.2575 0.8942 2.1081 32563TIP3 H254264 4.418 1.800 12.337 0.7266 -1.1518 1.0534 32564TIP3 OH254265 6.138 7.450 13.560 0.2111 0.3848 -0.2691 32564TIP3 H154266 6.177 7.488 13.481 0.0553 -0.5950 -0.8286 32564TIP3 H254267 6.203 7.386 13.590 -0.5883 -0.6646 -0.7389 32565TIP3 OH254268 1.010 8.639 10.930 0.0729 -0.3808 -0.1469 32565TIP3 H154269 1.028 8.711 10.991 1.6349 -0.4339 -0.5057 32565TIP3 H254270 1.012 8.561 10.985 0.0649 -0.3054 -0.0381 32566TIP3 OH254271 8.953 11.513 5.131 0.1575 -0.2110 0.6898 32566TIP3 H154272 9.030 11.465 5.163 -1.2093 -2.0493 1.3910 32566TIP3 H254273 8.942 11.483 5.041 -0.5874 -1.1154 1.0684 32567TIP3 OH254274 1.369 8.254 3.346 -0.0191 -1.0208 -0.5465 32567TIP3 H154275 1.430 8.206 3.402 -0.6529 0.1681 1.2946 32567TIP3 H254276 1.305 8.188 3.318 -1.2710 -1.2607 2.4727 32568TIP3 OH254277 10.968 4.270 4.978 -0.5616 0.7499 0.2420 32568TIP3 H154278 11.011 4.355 4.989 -0.3239 0.8007 -0.9585 32568TIP3 H254279 11.039 4.207 4.989 -0.5539 0.7496 0.1896 32569TIP3 OH254280 3.844 5.904 11.381 0.4607 0.0953 0.4960 32569TIP3 H154281 3.794 5.935 11.305 -3.7470 -0.6389 2.6572 32569TIP3 H254282 3.867 5.814 11.360 -2.1545 -0.6783 0.5572 32570TIP3 OH254283 0.052 9.977 4.397 0.1148 0.2048 -0.4314 32570TIP3 H154284 0.078 9.885 4.404 -1.3763 -0.0992 2.9287 32570TIP3 H254285 0.130 10.026 4.424 0.0548 -0.2476 0.6095 32571TIP3 OH254286 2.673 9.996 4.433 0.3108 -0.1811 -0.5180 32571TIP3 H154287 2.615 10.070 4.447 -1.8185 -1.9598 0.6536 32571TIP3 H254288 2.757 10.024 4.469 -0.9398 0.9910 1.7172 32572TIP3 OH254289 2.678 0.192 10.703 -0.3775 -0.2644 -0.0748 32572TIP3 H154290 2.666 0.154 10.616 1.3203 -0.3080 -0.3212 32572TIP3 H254291 2.610 0.259 10.710 -0.5881 -0.3240 -1.3899 32573TIP3 OH254292 1.834 3.479 2.815 0.2635 0.0465 -0.3788 32573TIP3 H154293 1.827 3.550 2.752 -1.1214 1.0955 0.8800 32573TIP3 H254294 1.799 3.402 2.770 -1.4204 0.9378 -0.6822 32574TIP3 OH254295 0.758 3.635 12.534 -0.1187 -0.6842 -0.3526 32574TIP3 H154296 0.788 3.706 12.478 -0.8060 -0.0365 0.0737 32574TIP3 H254297 0.775 3.555 12.484 -1.3034 -0.0968 -1.7718 32575TIP3 OH254298 3.522 6.022 3.299 0.1465 0.0521 -0.3285 32575TIP3 H154299 3.560 5.949 3.347 0.6926 0.7242 0.2733 32575TIP3 H254300 3.597 6.068 3.262 -0.1443 0.7409 -0.0710 32576TIP3 OH254301 8.121 2.643 0.052 0.1280 0.5796 0.4835 32576TIP3 H154302 8.097 2.570 0.110 -1.7942 0.4984 -0.3724 32576TIP3 H254303 8.162 2.601 -0.023 1.0924 0.5701 0.9967 32577TIP3 OH254304 2.739 10.437 0.765 0.2067 0.2818 -0.8133 32577TIP3 H154305 2.806 10.416 0.701 1.0345 1.3545 -0.3259 32577TIP3 H254306 2.787 10.472 0.840 -0.7066 -1.1847 0.5320 32578TIP3 OH254307 5.089 5.217 5.376 0.3120 0.0019 -0.2554 32578TIP3 H154308 5.158 5.282 5.365 -0.6382 1.5480 2.2317 32578TIP3 H254309 5.121 5.158 5.444 0.4652 -1.2449 -1.3490 32579TIP3 OH254310 11.510 4.469 0.530 -0.4663 -0.0955 -0.4359 32579TIP3 H154311 11.570 4.402 0.497 0.9724 -0.9415 3.3312 32579TIP3 H254312 11.554 4.551 0.511 1.5177 -0.6600 1.2468 32580TIP3 OH254313 5.424 10.485 9.421 -0.4484 0.4910 0.2233 32580TIP3 H154314 5.499 10.454 9.371 1.5443 1.8247 2.2158 32580TIP3 H254315 5.407 10.414 9.483 -0.8781 0.1830 -0.2362 32581TIP3 OH254316 9.704 2.407 1.834 -0.3691 -0.4310 -0.3955 32581TIP3 H154317 9.705 2.364 1.919 -3.5523 -1.1599 -0.5994 32581TIP3 H254318 9.693 2.500 1.854 -1.7951 -0.6697 0.0418 32582TIP3 OH254319 8.115 4.381 2.414 -0.5904 0.0365 0.1769 32582TIP3 H154320 8.056 4.318 2.455 -0.3225 0.0606 0.6062 32582TIP3 H254321 8.137 4.443 2.484 0.8482 -0.6258 0.3441 32583TIP3 OH254322 2.372 8.080 1.964 0.1272 -0.1573 0.1705 32583TIP3 H154323 2.374 7.984 1.964 0.3914 -0.2150 -2.5693 32583TIP3 H254324 2.432 8.104 2.036 1.2395 -2.0532 -0.0418 32584TIP3 OH254325 3.000 0.976 12.531 0.0236 -0.1993 -0.3947 32584TIP3 H154326 2.928 0.993 12.470 -1.3787 -3.7912 0.0163 32584TIP3 H254327 2.967 1.007 12.616 -0.3980 -0.3862 -0.4869 32585TIP3 OH254328 2.856 6.163 1.877 0.1457 0.1758 0.3455 32585TIP3 H154329 2.847 6.251 1.840 -1.0926 -0.0486 0.0667 32585TIP3 H254330 2.933 6.127 1.832 1.3665 1.4846 1.2746 32586TIP3 OH254331 9.592 5.660 2.492 0.2767 -0.0778 0.1576 32586TIP3 H154332 9.570 5.586 2.435 0.1578 0.0884 -0.0130 32586TIP3 H254333 9.687 5.657 2.498 0.2709 -0.2541 0.1604 32587TIP3 OH254334 6.993 9.469 13.206 0.2954 -0.0481 0.2439 32587TIP3 H154335 7.061 9.470 13.273 -0.6718 0.2116 1.2540 32587TIP3 H254336 7.011 9.390 13.155 1.2297 -0.0876 0.6071 32588TIP3 OH254337 0.323 11.431 11.812 0.6521 -0.0467 0.4017 32588TIP3 H154338 0.395 11.472 11.764 1.7063 -0.8350 1.2711 32588TIP3 H254339 0.320 11.342 11.778 -0.8767 0.3708 -0.6527 32589TIP3 OH254340 6.309 4.749 11.766 -0.1926 0.0358 0.0836 32589TIP3 H154341 6.393 4.755 11.721 -0.1213 -1.8878 -0.1351 32589TIP3 H254342 6.331 4.745 11.859 0.1019 -1.6907 -0.0199 32590TIP3 OH254343 1.085 0.646 3.230 0.1821 0.4898 0.4697 32590TIP3 H154344 1.063 0.699 3.153 3.1685 -3.3031 -3.5298 32590TIP3 H254345 1.017 0.579 3.232 -0.5018 1.1935 1.9766 32591TIP3 OH254346 0.624 4.082 10.762 -0.2166 -0.7536 -0.1351 32591TIP3 H154347 0.685 4.107 10.693 0.2748 -0.4344 0.4090 32591TIP3 H254348 0.562 4.155 10.767 -0.5143 -0.9782 -0.5400 32592TIP3 OH254349 5.236 8.942 1.379 -0.2393 -0.7372 0.4026 32592TIP3 H154350 5.160 8.959 1.323 -0.5480 -0.4845 0.8816 32592TIP3 H254351 5.311 8.966 1.326 -0.5235 -0.5440 0.0814 32593TIP3 OH254352 7.215 6.087 5.055 0.1433 0.1057 0.3630 32593TIP3 H154353 7.183 6.163 5.105 2.0672 1.4398 -0.2947 32593TIP3 H254354 7.306 6.077 5.083 0.5514 -0.6133 -1.1281 32594TIP3 OH254355 6.811 8.752 1.513 -0.4388 0.8099 0.3926 32594TIP3 H154356 6.733 8.705 1.481 0.5283 -1.1848 0.8229 32594TIP3 H254357 6.785 8.786 1.599 -1.4144 1.7858 -0.2693 32595TIP3 OH254358 9.642 7.878 12.317 -0.1306 -0.3588 0.6557 32595TIP3 H154359 9.617 7.970 12.329 -0.5121 -0.0737 -1.7782 32595TIP3 H254360 9.566 7.837 12.276 0.1546 -1.7027 1.4005 32596TIP3 OH254361 1.415 2.864 9.426 0.2188 0.3020 -0.4101 32596TIP3 H154362 1.419 2.791 9.365 -0.3210 -1.2436 1.3232 32596TIP3 H254363 1.325 2.896 9.421 0.5823 1.2332 -1.5339 32597TIP3 OH254364 8.386 3.648 3.697 -0.1717 0.3979 0.1152 32597TIP3 H154365 8.367 3.735 3.662 0.8713 0.6341 0.1014 32597TIP3 H254366 8.421 3.600 3.622 1.7210 0.7890 0.7178 32598TIP3 OH254367 11.380 10.355 9.172 -0.5888 -0.2481 0.9618 32598TIP3 H154368 11.419 10.384 9.089 -0.0856 0.5365 1.4516 32598TIP3 H254369 11.452 10.314 9.219 -0.7608 -0.2960 1.1858 32599TIP3 OH254370 0.505 3.032 2.663 -0.1951 0.2170 0.2106 32599TIP3 H154371 0.537 2.943 2.681 0.4785 0.5927 0.9304 32599TIP3 H254372 0.504 3.038 2.567 -1.6734 -1.0625 0.1123 32600TIP3 OH254373 1.052 2.984 4.269 0.3082 0.2531 0.1073 32600TIP3 H154374 1.015 3.057 4.319 -1.3018 0.5428 -1.4052 32600TIP3 H254375 1.049 2.910 4.330 -1.2762 0.6653 0.5750 32601TIP3 OH254376 7.026 9.819 3.552 -0.3121 0.1590 0.3920 32601TIP3 H154377 6.993 9.870 3.626 -2.0559 -0.1850 -0.1075 32601TIP3 H254378 7.049 9.734 3.590 2.7211 1.2270 1.2521 32602TIP3 OH254379 2.183 9.908 3.820 -0.0636 -0.0162 -0.4070 32602TIP3 H154380 2.222 9.827 3.853 1.0791 0.3051 -0.8944 32602TIP3 H254381 2.257 9.969 3.814 -1.0031 1.2604 0.5245 32603TIP3 OH254382 2.494 3.668 4.674 0.0468 -0.4359 0.0327 32603TIP3 H154383 2.412 3.621 4.694 1.0075 -1.2648 2.4304 32603TIP3 H254384 2.560 3.623 4.727 1.8797 0.8406 -1.0857 32604TIP3 OH254385 4.377 10.209 0.540 0.2823 0.0377 0.0224 32604TIP3 H154386 4.345 10.283 0.488 0.0624 -0.8109 -1.1131 32604TIP3 H254387 4.351 10.229 0.630 -1.2481 0.5759 -0.5017 32605TIP3 OH254388 5.154 0.298 0.820 -0.4617 0.3382 -0.1436 32605TIP3 H154389 5.193 0.362 0.761 0.3100 -0.5341 -0.6191 32605TIP3 H254390 5.167 0.335 0.907 2.0751 -0.1849 -0.2223 32606TIP3 OH254391 9.902 5.282 12.478 -0.8054 -0.3546 0.1476 32606TIP3 H154392 9.860 5.283 12.564 -0.9099 1.8467 0.1266 32606TIP3 H254393 9.992 5.253 12.496 -1.7663 -3.5353 0.4059 32607TIP3 OH254394 4.158 8.703 0.985 0.0588 0.1236 -0.2969 32607TIP3 H154395 4.171 8.618 0.942 1.6619 0.3441 -0.3110 32607TIP3 H254396 4.176 8.767 0.916 -0.3710 0.4765 -0.0837 32608TIP3 OH254397 4.200 3.979 12.817 0.6181 -0.1381 0.5215 32608TIP3 H154398 4.291 3.998 12.796 -0.0585 0.8268 -1.8502 32608TIP3 H254399 4.149 4.036 12.760 -1.4945 -1.9300 0.4643 32609TIP3 OH254400 10.486 4.346 10.451 -0.5665 -0.0568 0.6050 32609TIP3 H154401 10.501 4.256 10.422 1.2931 0.4141 -0.0435 32609TIP3 H254402 10.559 4.396 10.414 -1.0964 1.5729 1.6396 32610TIP3 OH254403 1.500 6.564 3.975 -0.2532 -0.2849 0.0822 32610TIP3 H154404 1.473 6.479 3.938 1.3528 -0.6932 -0.2463 32610TIP3 H254405 1.489 6.553 4.070 -0.2018 -0.8091 0.0314 32611TIP3 OH254406 1.996 1.629 1.803 0.1684 -0.3795 0.1980 32611TIP3 H154407 2.059 1.701 1.803 -1.2998 0.9610 -0.6165 32611TIP3 H254408 1.946 1.641 1.883 -2.8792 2.1890 -1.8619 32612TIP3 OH254409 8.340 0.194 8.000 -0.5264 0.0426 -0.4011 32612TIP3 H154410 8.294 0.219 8.080 0.1895 0.0476 0.0190 32612TIP3 H254411 8.313 0.104 7.983 -1.2573 0.2914 -0.5727 32613TIP3 OH254412 2.805 10.475 12.508 0.1816 0.2594 -0.1413 32613TIP3 H154413 2.735 10.502 12.450 1.1013 0.8257 -1.0055 32613TIP3 H254414 2.858 10.415 12.456 1.4231 1.3243 -0.1521 32614TIP3 OH254415 4.118 0.139 10.077 0.3751 0.2121 0.1186 32614TIP3 H154416 4.203 0.184 10.074 0.3754 0.1490 -2.6239 32614TIP3 H254417 4.129 0.064 10.019 -1.9384 0.9152 -1.3084 32615TIP3 OH254418 5.904 5.149 3.528 0.9535 0.2447 0.5291 32615TIP3 H154419 5.843 5.223 3.530 0.0735 -0.4629 0.7224 32615TIP3 H254420 5.950 5.158 3.444 -0.3214 0.1064 -0.2205 32616TIP3 OH254421 5.378 9.678 3.934 -0.4615 0.4869 0.2910 32616TIP3 H154422 5.382 9.588 3.968 -1.2491 -0.1092 -1.1141 32616TIP3 H254423 5.462 9.691 3.890 -0.7085 0.0838 -0.3160 32617TIP3 OH254424 5.124 9.091 2.832 -0.3793 -0.2284 0.3848 32617TIP3 H154425 5.175 9.140 2.768 0.9904 -1.4129 0.5242 32617TIP3 H254426 5.128 9.144 2.912 -0.1020 0.1111 0.1468 32618TIP3 OH254427 2.799 8.781 12.525 0.1029 0.1784 -0.5017 32618TIP3 H154428 2.771 8.772 12.434 0.4118 1.6275 -0.7537 32618TIP3 H254429 2.730 8.736 12.576 0.1044 -0.9368 -1.4452 32619TIP3 OH254430 5.310 1.202 12.802 0.3829 -0.2148 0.3304 32619TIP3 H154431 5.344 1.112 12.797 -0.0843 -0.3978 0.3811 32619TIP3 H254432 5.295 1.227 12.711 -0.9904 -0.7806 0.3757 32620TIP3 OH254433 2.920 10.705 5.361 -0.0492 0.0669 0.2221 32620TIP3 H154434 2.828 10.717 5.336 0.5072 1.8991 -1.1080 32620TIP3 H254435 2.938 10.613 5.339 -2.4294 -1.4649 3.7499 32621TIP3 OH254436 3.761 5.394 9.812 0.0998 -0.1771 0.1364 32621TIP3 H154437 3.678 5.382 9.765 -0.2483 1.1125 0.3912 32621TIP3 H254438 3.746 5.355 9.898 -0.3559 0.3145 0.2844 32622TIP3 OH254439 9.128 6.472 4.022 0.0455 -0.4782 -0.3600 32622TIP3 H154440 9.094 6.394 3.977 2.2983 -1.9832 0.3467 32622TIP3 H254441 9.096 6.464 4.112 -0.4605 -0.0693 -0.4961 32623TIP3 OH254442 1.794 0.598 0.985 -0.0206 0.2759 -0.4689 32623TIP3 H154443 1.806 0.542 0.908 0.8539 -0.1810 -0.0146 32623TIP3 H254444 1.733 0.549 1.041 2.1939 -1.2250 0.8073 32624TIP3 OH254445 5.790 8.432 2.462 0.4467 -0.5398 0.6175 32624TIP3 H154446 5.696 8.452 2.470 -0.0787 -2.4042 -0.2993 32624TIP3 H254447 5.794 8.362 2.398 2.4243 -1.0441 1.2243 32625TIP3 OH254448 5.729 1.008 4.043 0.1006 -0.0516 0.4088 32625TIP3 H154449 5.686 1.093 4.041 0.0142 0.0627 3.2016 32625TIP3 H254450 5.664 0.949 4.082 -0.5165 -1.9283 -3.0275 32626TIP3 OH254451 9.103 7.408 12.050 -0.7095 -0.3772 0.1172 32626TIP3 H154452 9.036 7.468 12.018 -1.9535 -2.3772 -1.3269 32626TIP3 H254453 9.091 7.329 11.997 1.4044 -1.5914 1.3048 32627TIP3 OH254454 1.167 3.302 4.026 0.0231 -0.9847 0.7308 32627TIP3 H154455 1.242 3.281 3.969 1.0858 0.8735 1.3663 32627TIP3 H254456 1.099 3.239 4.000 0.5753 -0.4699 -2.3637 32628TIP3 OH254457 6.682 5.726 10.805 0.1446 -0.2943 0.0233 32628TIP3 H154458 6.630 5.645 10.811 0.0278 -0.3104 -1.0165 32628TIP3 H254459 6.649 5.781 10.876 0.4751 -1.2904 0.9878 32629TIP3 OH254460 3.233 7.130 1.306 -0.2128 0.1443 0.1626 32629TIP3 H154461 3.259 7.139 1.398 -0.9230 1.9777 0.2170 32629TIP3 H254462 3.185 7.210 1.286 -0.0366 -0.1909 -1.8368 32630TIP3 OH254463 9.316 11.449 3.264 -0.5189 0.2388 0.3232 32630TIP3 H154464 9.341 11.445 3.171 0.3810 0.4734 0.5425 32630TIP3 H254465 9.400 11.451 3.311 -0.9667 0.7248 1.1176 32631TIP3 OH254466 0.469 1.076 2.092 0.3541 -0.4919 0.0121 32631TIP3 H154467 0.498 1.047 2.179 2.5406 -0.5892 -0.6708 32631TIP3 H254468 0.461 0.995 2.042 1.2959 -0.3078 -0.4584 32632TIP3 OH254469 3.991 0.115 0.898 -0.2125 -0.0196 0.0931 32632TIP3 H154470 3.947 0.030 0.899 -0.3399 0.0405 -0.4284 32632TIP3 H254471 4.080 0.095 0.868 0.4157 -0.2716 1.9556 32633TIP3 OH254472 7.010 11.284 2.273 -0.0609 0.2899 0.5995 32633TIP3 H154473 7.008 11.350 2.203 0.0195 0.7327 1.0119 32633TIP3 H254474 7.013 11.335 2.354 0.1842 -0.2220 0.9173 32634TIP3 OH254475 8.692 4.235 4.042 -0.4865 -0.0732 -0.1248 32634TIP3 H154476 8.653 4.198 3.962 -2.5334 1.0858 0.2797 32634TIP3 H254477 8.656 4.181 4.113 0.6446 -0.5506 0.1065 32635TIP3 OH254478 2.778 7.211 12.947 0.0779 -0.3788 -0.3638 32635TIP3 H154479 2.825 7.214 13.031 0.0697 -0.0370 -0.3683 32635TIP3 H254480 2.783 7.120 12.920 -2.1589 -1.0725 1.2810 32636TIP3 OH254481 2.618 6.018 9.608 -0.0700 -0.3619 0.2307 32636TIP3 H154482 2.680 6.035 9.538 0.9232 1.7350 1.5206 32636TIP3 H254483 2.653 5.942 9.654 0.4546 -0.3972 -0.2260 32637TIP3 OH254484 7.174 6.744 13.183 -0.5468 0.1120 0.3009 32637TIP3 H154485 7.221 6.662 13.197 -0.0635 0.3120 -0.0983 32637TIP3 H254486 7.156 6.746 13.089 1.1914 1.3616 -0.0617 32638TIP3 OH254487 8.288 11.300 3.835 -0.4541 -0.1514 0.5512 32638TIP3 H154488 8.264 11.236 3.902 0.4413 -2.3894 -1.1151 32638TIP3 H254489 8.220 11.292 3.768 0.8129 -1.1150 -0.7131 32639TIP3 OH254490 3.375 2.909 13.272 -0.3410 1.0988 0.5597 32639TIP3 H154491 3.317 2.983 13.252 0.2069 1.7134 1.1721 32639TIP3 H254492 3.355 2.888 13.364 -0.0842 0.8630 0.5618 32640TIP3 OH254493 0.456 4.473 0.753 0.0272 -0.4939 0.3011 32640TIP3 H154494 0.465 4.403 0.817 1.8105 -0.9801 -0.3969 32640TIP3 H254495 0.385 4.528 0.786 0.5788 -0.9742 2.4308 32641TIP3 OH254496 8.880 10.432 3.045 -0.1965 0.3189 -0.1224 32641TIP3 H154497 8.934 10.353 3.047 -0.4602 0.1367 -0.2346 32641TIP3 H254498 8.794 10.402 3.016 -0.6001 0.4651 0.8860 32642TIP3 OH254499 4.496 3.338 4.271 -0.0612 0.3198 0.8160 32642TIP3 H154500 4.542 3.330 4.187 -1.4579 0.8831 -0.0291 32642TIP3 H254501 4.566 3.340 4.336 1.0454 -0.3413 -0.3052 32643TIP3 OH254502 5.912 2.439 3.118 -0.0882 0.2945 -0.1016 32643TIP3 H154503 5.964 2.426 3.197 -0.9666 -2.6450 0.1325 32643TIP3 H254504 5.928 2.360 3.066 -1.8271 0.7971 -1.4926 32644TIP3 OH254505 8.329 2.066 12.382 1.0145 -0.3623 0.1859 32644TIP3 H154506 8.326 2.152 12.340 -0.3483 -0.0871 0.7801 32644TIP3 H254507 8.407 2.024 12.346 -1.3008 -1.2006 -4.6272 32645TIP3 OH254508 11.509 2.977 13.022 -0.2449 -0.7967 0.1111 32645TIP3 H154509 11.457 2.900 13.046 0.1770 -0.7131 1.4209 32645TIP3 H254510 11.501 3.035 13.097 -1.0319 0.7198 -1.1066 32646TIP3 OH254511 2.671 4.549 12.996 0.2574 -0.4975 -0.0340 32646TIP3 H154512 2.589 4.503 12.976 0.3355 -0.4377 -0.4826 32646TIP3 H254513 2.644 4.638 13.017 0.0371 -0.8860 1.4535 32647TIP3 OH254514 7.039 9.949 3.194 0.5493 0.0889 0.3388 32647TIP3 H154515 6.991 9.988 3.267 -1.4041 -1.9088 0.2213 32647TIP3 H254516 7.130 9.952 3.221 0.2928 2.7137 1.2235 32648TIP3 OH254517 5.012 5.726 3.519 -0.1497 -0.4693 0.0721 32648TIP3 H154518 5.005 5.709 3.613 0.2031 -1.6748 -0.0973 32648TIP3 H254519 4.934 5.684 3.482 -0.6371 0.5718 -0.1258 32649TIP3 OH254520 0.432 9.758 2.721 -0.2269 0.4576 0.1958 32649TIP3 H154521 0.371 9.699 2.765 -1.3912 0.1732 -1.6749 32649TIP3 H254522 0.377 9.811 2.664 1.2179 0.4328 -1.3008 32650TIP3 OH254523 10.778 11.565 4.705 0.5415 -0.8168 -0.2035 32650TIP3 H154524 10.867 11.594 4.684 0.6466 -0.1268 1.1066 32650TIP3 H254525 10.787 11.519 4.789 -0.0404 -2.4732 -1.0041 32651TIP3 OH254526 11.381 2.834 2.108 0.8023 -0.2344 0.0541 32651TIP3 H154527 11.418 2.866 2.026 1.6060 1.5209 1.0348 32651TIP3 H254528 11.448 2.774 2.142 0.7634 -0.4478 -0.2375 32652TIP3 OH254529 9.528 0.921 0.886 -0.4221 -0.5208 0.2668 32652TIP3 H154530 9.551 0.883 0.801 1.6369 1.4717 -0.1498 32652TIP3 H254531 9.588 0.881 0.948 -1.8739 -1.9155 0.8317 32653TIP3 OH254532 10.254 11.234 11.921 0.1629 0.0501 0.4026 32653TIP3 H154533 10.278 11.175 11.850 0.1449 -1.0003 1.2356 32653TIP3 H254534 10.329 11.294 11.928 1.3246 -1.4019 1.0954 32654TIP3 OH254535 0.027 1.629 11.735 -0.1084 0.7755 -0.4869 32654TIP3 H154536 0.121 1.650 11.744 0.0179 0.1320 -0.2422 32654TIP3 H254537 -0.007 1.638 11.824 -0.6615 2.7134 -0.8482 32655TIP3 OH254538 2.663 7.256 2.164 0.0867 -0.9003 -0.0613 32655TIP3 H154539 2.633 7.249 2.073 2.1150 0.7916 -0.9407 32655TIP3 H254540 2.612 7.328 2.200 0.9835 0.0493 -0.6478 32656TIP3 OH254541 8.729 0.974 10.321 -0.2547 0.3833 0.1986 32656TIP3 H154542 8.738 1.063 10.289 0.0632 0.8188 1.4347 32656TIP3 H254543 8.643 0.946 10.290 0.3635 0.4710 -1.6691 32657TIP3 OH254544 1.187 11.337 1.965 -0.8036 0.3211 0.3001 32657TIP3 H154545 1.126 11.386 1.910 -1.7561 0.2108 1.2329 32657TIP3 H254546 1.201 11.392 2.042 0.5060 0.4715 -0.0214 32658TIP3 OH254547 1.145 1.670 3.221 0.0162 -1.2260 0.0537 32658TIP3 H154548 1.204 1.712 3.158 -1.5296 -0.2369 -0.8138 32658TIP3 H254549 1.203 1.622 3.280 1.6533 -0.5588 -0.9317 32659TIP3 OH254550 10.257 7.148 1.258 0.0671 0.2976 -0.0968 32659TIP3 H154551 10.290 7.221 1.311 1.8151 -1.4796 1.4221 32659TIP3 H254552 10.297 7.160 1.173 -0.4098 1.5760 -0.1677 32660TIP3 OH254553 0.013 1.961 2.195 0.5190 0.1904 0.0891 32660TIP3 H154554 0.022 2.053 2.170 -0.7759 0.6145 1.0435 32660TIP3 H254555 -0.029 1.920 2.119 0.7760 0.4508 -0.2007 32661TIP3 OH254556 3.526 8.501 13.351 -0.2662 0.1267 -0.3746 32661TIP3 H154557 3.611 8.535 13.380 0.4169 1.3784 -3.3989 32661TIP3 H254558 3.534 8.406 13.358 2.2520 0.0595 -2.4279 32662TIP3 OH254559 1.836 4.273 1.805 -0.1671 -0.4583 -0.1187 32662TIP3 H154560 1.912 4.322 1.771 -0.9542 1.0141 0.1359 32662TIP3 H254561 1.864 4.240 1.890 -0.2138 1.2826 0.6269 32663TIP3 OH254562 4.877 0.779 2.394 0.2992 -0.2009 -0.8525 32663TIP3 H154563 4.946 0.818 2.447 -0.1718 -1.9106 1.1642 32663TIP3 H254564 4.797 0.823 2.422 0.3456 0.7670 -2.1472 32664TIP3 OH254565 0.566 6.948 1.011 -0.2063 -0.0658 -0.0201 32664TIP3 H154566 0.604 6.936 0.923 -0.5034 2.1215 -0.4980 32664TIP3 H254567 0.642 6.956 1.069 0.0367 0.6396 -0.4202 32665TIP3 OH254568 5.439 2.832 13.114 -0.2353 0.0230 -0.2770 32665TIP3 H154569 5.535 2.829 13.110 0.1947 1.3483 3.9241 32665TIP3 H254570 5.413 2.881 13.037 2.4737 -0.0777 -1.3744 32666TIP3 OH254571 7.478 3.762 3.615 -0.3730 -0.1787 -0.2285 32666TIP3 H154572 7.393 3.806 3.615 -0.7529 -0.8887 -0.9683 32666TIP3 H254573 7.481 3.713 3.697 -0.9119 -0.5782 -0.4431 32667TIP3 OH254574 3.986 2.236 9.716 0.2323 0.2869 -0.1912 32667TIP3 H154575 4.057 2.174 9.731 0.1243 -0.0276 -0.9365 32667TIP3 H254576 3.918 2.211 9.779 1.1472 1.2020 1.2034 32668TIP3 OH254577 4.653 9.266 2.248 0.0507 0.1619 -1.3455 32668TIP3 H154578 4.706 9.279 2.169 -0.6121 -2.9139 -2.4207 32668TIP3 H254579 4.584 9.206 2.222 -0.7325 -0.2859 1.3834 32669TIP3 OH254580 6.838 4.174 4.294 0.1198 0.2510 1.0283 32669TIP3 H154581 6.859 4.261 4.261 -2.1234 0.6963 0.6076 32669TIP3 H254582 6.853 4.116 4.220 -0.9073 0.6719 0.4718 32670TIP3 OH254583 4.574 9.284 1.600 0.1670 0.5806 0.4124 32670TIP3 H154584 4.603 9.338 1.674 -0.2114 0.1491 0.8877 32670TIP3 H254585 4.507 9.337 1.557 -0.1694 0.5183 0.8496 32671TIP3 OH254586 9.873 3.394 9.976 0.0039 -0.0552 -0.4540 32671TIP3 H154587 9.810 3.437 9.918 2.1777 0.2868 -2.7477 32671TIP3 H254588 9.858 3.434 10.062 -2.2691 0.6144 -1.0903 32672TIP3 OH254589 6.513 0.814 12.081 -0.6392 0.4273 -1.1665 32672TIP3 H154590 6.512 0.831 11.986 0.1501 -0.3375 -1.3223 32672TIP3 H254591 6.567 0.884 12.117 1.0644 -0.5844 -1.5918 32673TIP3 OH254592 9.373 10.637 4.139 -0.4746 0.1103 0.3115 32673TIP3 H154593 9.424 10.714 4.115 0.5355 -0.9820 -1.2435 32673TIP3 H254594 9.283 10.659 4.113 -0.0591 0.4699 -0.8809 32674TIP3 OH254595 1.687 1.236 0.607 0.0136 0.7374 0.4647 32674TIP3 H154596 1.694 1.191 0.691 -0.8137 1.2910 0.8466 32674TIP3 H254597 1.738 1.182 0.546 -1.1219 -0.8736 0.8442 32675TIP3 OH254598 10.284 10.148 11.229 0.5774 0.1910 -0.0514 32675TIP3 H154599 10.241 10.120 11.149 0.2736 -0.0198 0.1859 32675TIP3 H254600 10.331 10.071 11.260 -0.3936 -0.1250 0.6914 32676TIP3 OH254601 1.359 3.895 -0.012 -0.4872 1.0608 -0.0271 32676TIP3 H154602 1.276 3.937 0.010 0.5112 2.5264 1.1612 32676TIP3 H254603 1.363 3.818 0.045 -0.2387 2.0007 1.2689 32677TIP3 OH254604 8.016 4.150 4.515 0.1582 -0.1587 -0.3774 32677TIP3 H154605 8.108 4.160 4.490 0.5756 -0.5172 0.9282 32677TIP3 H254606 7.996 4.229 4.565 0.4821 -1.1313 1.3591 32678TIP3 OH254607 7.331 11.221 10.938 0.4661 -0.0911 0.3205 32678TIP3 H154608 7.400 11.243 11.001 1.1396 -1.2908 0.0275 32678TIP3 H254609 7.304 11.132 10.962 -0.6460 0.1687 0.1135 32679TIP3 OH254610 9.660 9.230 2.032 0.0980 0.0494 -0.1596 32679TIP3 H154611 9.583 9.213 1.978 0.9000 -1.4653 -0.9038 32679TIP3 H254612 9.654 9.166 2.103 0.3523 0.3509 0.1389 32680TIP3 OH254613 4.391 8.524 9.013 0.3427 0.7866 0.8286 32680TIP3 H154614 4.478 8.492 8.989 0.2894 0.9586 0.3915 32680TIP3 H254615 4.356 8.561 8.932 1.4045 4.2752 1.7902 32681TIP3 OH254616 0.012 9.871 1.777 -0.1628 -0.0311 -0.1831 32681TIP3 H154617 0.099 9.878 1.814 -0.1694 0.1153 -0.1936 32681TIP3 H254618 -0.033 9.950 1.806 -0.1824 0.0644 -0.4629 32682TIP3 OH254619 7.377 10.974 0.861 0.5620 0.0483 0.5305 32682TIP3 H154620 7.445 10.976 0.795 1.5069 -4.0087 1.1013 32682TIP3 H254621 7.424 10.975 0.945 -0.2380 -0.1222 0.9991 32683TIP3 OH254622 2.843 7.341 11.029 0.2678 0.1210 -0.3007 32683TIP3 H154623 2.878 7.281 11.095 -1.9357 0.0309 0.9025 32683TIP3 H254624 2.754 7.310 11.013 0.1675 1.1817 -2.0718 32684TIP3 OH254625 5.232 0.888 2.170 -0.8801 -0.7220 0.0968 32684TIP3 H154626 5.212 0.980 2.152 0.4241 -0.5153 -0.4425 32684TIP3 H254627 5.286 0.890 2.249 -1.1001 -1.0533 0.2583 32685TIP3 OH254628 4.079 0.631 10.135 -0.7049 -0.4084 0.2608 32685TIP3 H154629 4.087 0.594 10.223 2.9029 -1.1347 -0.2049 32685TIP3 H254630 4.079 0.555 10.077 -1.4288 0.1196 -0.4457 32686TIP3 OH254631 8.576 4.932 10.237 0.1974 0.3291 -0.4156 32686TIP3 H154632 8.530 5.017 10.235 -2.0754 -0.7904 0.5045 32686TIP3 H254633 8.582 4.911 10.330 0.7907 -0.4986 -0.6359 32687TIP3 OH254634 10.247 3.592 0.461 -0.0609 -0.5890 -0.0780 32687TIP3 H154635 10.207 3.528 0.518 3.2047 -1.8835 0.9965 32687TIP3 H254636 10.239 3.555 0.373 -1.0815 -0.8198 0.1030 32688TIP3 OH254637 2.749 6.436 4.636 -0.4990 0.0954 0.4165 32688TIP3 H154638 2.759 6.479 4.551 0.0795 0.0130 0.4383 32688TIP3 H254639 2.839 6.426 4.669 -0.7010 -0.0966 0.9255 32689TIP3 OH254640 7.454 0.729 10.732 -0.0378 0.3051 0.2866 32689TIP3 H154641 7.494 0.645 10.708 1.0853 0.9847 -0.3175 32689TIP3 H254642 7.483 0.745 10.822 2.3152 1.4580 -0.6023 32690TIP3 OH254643 10.092 8.570 2.267 -0.7458 0.0611 -0.1841 32690TIP3 H154644 10.017 8.593 2.322 0.1005 2.1662 0.1480 32690TIP3 H254645 10.102 8.643 2.207 2.3595 0.9409 1.2136 32691TIP3 OH254646 2.969 5.157 4.611 -0.0171 -0.2625 -0.6063 32691TIP3 H154647 3.028 5.232 4.610 0.3561 -0.5137 0.6200 32691TIP3 H254648 2.904 5.177 4.678 1.1005 -1.7304 1.0078 32692TIP3 OH254649 4.158 10.160 1.567 0.1231 0.1751 0.1900 32692TIP3 H154650 4.118 10.113 1.495 1.9093 0.3921 -0.9993 32692TIP3 H254651 4.165 10.095 1.638 -0.0210 -0.5356 -0.4388 32693TIP3 OH254652 10.743 1.154 4.715 -0.2838 0.3420 -0.3468 32693TIP3 H154653 10.820 1.102 4.691 -0.6297 -0.2503 -0.1840 32693TIP3 H254654 10.776 1.217 4.779 0.5328 1.5701 -1.9036 32694TIP3 OH254655 2.565 10.775 12.237 -0.1057 -0.8076 -0.1162 32694TIP3 H154656 2.623 10.792 12.312 0.2693 0.9399 -0.7596 32694TIP3 H254657 2.608 10.705 12.189 1.7931 0.7379 -0.8245 32695TIP3 OH254658 2.692 4.634 12.690 0.0799 0.1613 -0.1287 32695TIP3 H154659 2.605 4.670 12.671 0.3619 1.0191 0.1658 32695TIP3 H254660 2.675 4.551 12.734 -0.5965 0.6709 0.5893 32696TIP3 OH254661 7.622 10.291 12.604 -0.1662 0.5599 0.0523 32696TIP3 H154662 7.589 10.287 12.514 -1.0418 -0.1238 0.3906 32696TIP3 H254663 7.660 10.204 12.620 -1.2843 0.1819 0.7938 32697TIP3 OH254664 10.332 4.639 1.128 -0.7831 -0.1343 0.2642 32697TIP3 H154665 10.248 4.670 1.094 0.5944 2.5768 -0.9654 32697TIP3 H254666 10.368 4.586 1.056 -1.2825 -1.1003 0.7018 32698TIP3 OH254667 9.799 7.419 10.648 0.1774 0.1015 -0.1580 32698TIP3 H154668 9.737 7.378 10.587 1.6409 -0.7582 -1.1243 32698TIP3 H254669 9.744 7.456 10.716 -1.3835 -1.0060 -0.7524 32699TIP3 OH254670 6.500 8.670 12.201 0.1754 0.0159 -0.2731 32699TIP3 H154671 6.517 8.581 12.233 -0.0856 0.3041 0.6984 32699TIP3 H254672 6.412 8.690 12.233 0.1840 0.5740 -0.5974 32700TIP3 OH254673 4.013 1.620 0.782 0.0206 -0.0661 -0.4596 32700TIP3 H154674 4.076 1.610 0.711 -1.4893 -0.0955 -1.8657 32700TIP3 H254675 3.956 1.543 0.774 0.4249 -0.6151 1.4680 32701TIP3 OH254676 0.654 3.747 11.299 0.3257 0.0668 0.6109 32701TIP3 H154677 0.615 3.669 11.337 1.1342 -0.5434 0.2019 32701TIP3 H254678 0.607 3.760 11.216 1.6436 -1.2864 -0.4087 32702TIP3 OH254679 9.904 3.283 4.907 0.4395 -0.2857 0.5682 32702TIP3 H154680 9.962 3.348 4.946 1.7563 -1.2157 0.2374 32702TIP3 H254681 9.882 3.319 4.821 -0.5207 0.6489 1.1774 32703TIP3 OH254682 8.266 7.461 4.822 0.0254 0.3560 -0.2574 32703TIP3 H154683 8.264 7.443 4.728 -1.0357 0.4136 -0.2601 32703TIP3 H254684 8.229 7.549 4.830 2.1340 1.2892 0.0430 32704TIP3 OH254685 3.189 7.696 1.884 0.2742 -0.0905 0.5165 32704TIP3 H154686 3.273 7.741 1.880 0.1212 0.0984 -0.9179 32704TIP3 H254687 3.209 7.605 1.865 -0.0741 0.3090 -2.1265 32705TIP3 OH254688 1.367 0.081 9.562 1.0237 -0.0741 -0.7823 32705TIP3 H154689 1.378 0.171 9.595 -0.8940 -0.0473 -0.1343 32705TIP3 H254690 1.284 0.082 9.516 1.2960 -1.3860 -1.3457 32706TIP3 OH254691 11.582 11.417 11.566 -0.2328 0.4137 -0.1819 32706TIP3 H154692 11.603 11.399 11.474 -0.3097 0.9378 -0.3030 32706TIP3 H254693 11.547 11.334 11.599 0.7804 -0.1002 -0.3381 32707TIP3 OH254694 4.360 8.172 4.775 -0.0407 0.5034 -0.5156 32707TIP3 H154695 4.286 8.111 4.779 0.8097 -0.5885 -0.8899 32707TIP3 H254696 4.321 8.258 4.788 -1.2880 -0.1097 -0.0215 32708TIP3 OH254697 1.531 8.103 3.500 0.2415 -0.0966 0.0322 32708TIP3 H154698 1.578 8.032 3.457 -0.8708 0.2944 -1.9778 32708TIP3 H254699 1.464 8.059 3.553 0.7704 -0.5795 0.3043 32709TIP3 OH254700 8.984 3.951 3.626 -0.8034 -0.0803 0.1793 32709TIP3 H154701 8.963 3.908 3.709 -0.0474 1.2708 1.0929 32709TIP3 H254702 8.903 3.946 3.575 -1.5093 -0.2474 1.2981 32710TIP3 OH254703 1.868 8.501 8.760 0.9226 0.6580 -0.0631 32710TIP3 H154704 1.786 8.496 8.810 1.8286 0.5572 1.4913 32710TIP3 H254705 1.864 8.587 8.717 -0.9474 -0.2383 -1.8421 32711TIP3 OH254706 2.779 10.948 11.900 -0.0660 -0.4538 1.2772 32711TIP3 H154707 2.738 11.001 11.968 -0.2100 -0.6409 1.3356 32711TIP3 H254708 2.841 10.892 11.947 0.8495 0.3788 1.1074 32712TIP3 OH254709 8.068 1.164 0.452 0.1926 -0.5597 0.0907 32712TIP3 H154710 8.084 1.210 0.534 0.9046 3.3927 -2.0086 32712TIP3 H254711 7.972 1.166 0.442 0.2170 0.9223 -0.0948 32713TIP3 OH254712 2.508 11.219 0.615 0.1326 -0.0755 -0.1282 32713TIP3 H154713 2.472 11.136 0.585 -1.3912 1.0984 -1.7609 32713TIP3 H254714 2.431 11.273 0.634 1.0548 1.4664 -0.5904 32714TIP3 OH254715 10.465 7.670 0.970 0.5990 0.0851 -0.4166 32714TIP3 H154716 10.421 7.753 0.948 -0.3503 -0.0802 0.7462 32714TIP3 H254717 10.404 7.626 1.029 2.0061 -0.5207 0.6356 32715TIP3 OH254718 8.689 8.743 9.116 0.6468 -0.2516 -0.6563 32715TIP3 H154719 8.594 8.730 9.107 0.5360 -0.3734 0.5271 32715TIP3 H254720 8.701 8.838 9.110 0.3794 -0.1895 -0.2590 32716TIP3 OH254721 0.933 3.499 0.875 0.3714 0.2648 -0.7565 32716TIP3 H154722 1.004 3.448 0.914 -0.3547 0.6031 1.0985 32716TIP3 H254723 0.965 3.589 0.874 -0.3986 0.6054 1.1488 32717TIP3 OH254724 1.219 7.281 11.514 0.3350 -0.0923 -0.0298 32717TIP3 H154725 1.146 7.278 11.452 0.4950 1.3469 -0.3199 32717TIP3 H254726 1.182 7.248 11.596 0.0510 -1.7610 -0.7811 32718TIP3 OH254727 5.220 2.727 11.609 0.0151 -0.4327 0.5537 32718TIP3 H154728 5.130 2.696 11.617 -0.2196 0.2340 0.4936 32718TIP3 H254729 5.248 2.745 11.698 -0.7668 1.7578 0.4114 32719TIP3 OH254730 7.956 8.786 13.369 0.3976 0.4686 -0.7316 32719TIP3 H154731 8.007 8.713 13.334 -0.2313 0.1365 -0.9645 32719TIP3 H254732 7.865 8.765 13.348 0.1583 1.0588 -0.3277 32720TIP3 OH254733 2.767 9.535 3.720 0.0960 0.7200 0.0905 32720TIP3 H154734 2.822 9.458 3.709 0.4361 1.1842 -1.6982 32720TIP3 H254735 2.827 9.602 3.754 0.9551 1.4698 -2.6294 32721TIP3 OH254736 4.918 8.171 4.029 0.2934 0.3361 -0.0394 32721TIP3 H154737 4.826 8.173 4.057 0.7503 0.0964 1.6026 32721TIP3 H254738 4.948 8.261 4.040 0.5531 0.1818 0.5542 32722TIP3 OH254739 10.947 8.445 2.067 0.3613 -0.0830 -0.3228 32722TIP3 H154740 10.873 8.488 2.110 -0.0063 -1.6294 0.6698 32722TIP3 H254741 10.964 8.498 1.989 -0.2473 1.6752 0.6802 32723TIP3 OH254742 5.187 0.179 0.443 0.1221 -0.3343 -0.1219 32723TIP3 H154743 5.109 0.195 0.390 0.2374 0.4068 -0.0797 32723TIP3 H254744 5.159 0.114 0.508 0.0265 -1.3535 -1.1670 32724TIP3 OH254745 6.016 1.848 3.275 -0.4089 0.6101 -0.0632 32724TIP3 H154746 5.939 1.836 3.329 -1.0347 -0.2622 -1.1172 32724TIP3 H254747 5.985 1.898 3.199 0.1210 0.5131 -0.3502 32725TIP3 OH254748 7.409 6.624 1.406 -0.0973 0.0203 -0.1785 32725TIP3 H154749 7.372 6.555 1.461 1.5334 -0.7873 -0.0391 32725TIP3 H254750 7.434 6.580 1.325 -2.3007 1.1557 -1.5807 32726TIP3 OH254751 4.904 10.864 0.215 -0.3524 0.7085 0.4149 32726TIP3 H154752 4.967 10.920 0.259 -1.3197 1.6634 0.6118 32726TIP3 H254753 4.830 10.857 0.276 0.3242 -2.0384 1.0871 32727TIP3 OH254754 3.469 1.190 4.984 0.5463 0.0898 -0.4897 32727TIP3 H154755 3.475 1.229 5.071 -1.8527 0.4320 -0.4110 32727TIP3 H254756 3.380 1.209 4.955 0.1350 -2.9251 -1.6072 32728TIP3 OH254757 2.251 5.820 2.893 -0.3739 -1.3222 -0.2347 32728TIP3 H154758 2.197 5.760 2.842 0.5285 -1.4994 -1.0020 32728TIP3 H254759 2.323 5.843 2.835 0.3708 -1.0770 0.7602 32729TIP3 OH254760 9.039 1.613 3.599 0.3633 0.3929 0.4523 32729TIP3 H154761 9.104 1.683 3.591 3.1100 -1.9221 1.0489 32729TIP3 H254762 9.090 1.533 3.605 -2.6179 -1.8202 -0.8435 32730TIP3 OH254763 3.900 8.027 0.608 -0.6857 0.2077 0.2055 32730TIP3 H154764 3.900 8.121 0.590 1.2947 0.3908 0.9010 32730TIP3 H254765 3.937 7.987 0.528 -2.6316 -0.1458 -0.5738 32731TIP3 OH254766 -0.028 5.539 5.128 0.4201 -0.2668 0.5479 32731TIP3 H154767 -0.013 5.633 5.113 0.0652 -0.3416 -0.3319 32731TIP3 H254768 0.044 5.496 5.083 -1.8763 -0.6060 -3.2550 32732TIP3 OH254769 11.155 3.372 11.821 0.3172 -0.1779 -0.3780 32732TIP3 H154770 11.246 3.345 11.832 0.1967 -0.4446 -0.0134 32732TIP3 H254771 11.136 3.424 11.898 0.2436 0.1169 -0.5925 32733TIP3 OH254772 6.264 9.183 1.503 -0.3000 -0.1105 0.0751 32733TIP3 H154773 6.304 9.204 1.587 0.4341 -1.3941 0.0688 32733TIP3 H254774 6.223 9.098 1.517 -1.9492 0.5776 -0.2951 32734TIP3 OH254775 6.251 8.182 11.207 1.1366 -0.0318 0.2687 32734TIP3 H154776 6.341 8.213 11.197 0.2458 2.6823 -0.0679 32734TIP3 H254777 6.208 8.207 11.125 -0.0370 -0.9723 0.5644 32735TIP3 OH254778 7.482 2.746 11.924 0.2881 0.1201 -0.0018 32735TIP3 H154779 7.434 2.663 11.923 1.0495 -0.3627 1.3493 32735TIP3 H254780 7.521 2.751 11.837 -0.3471 -0.5875 -0.3483 32736TIP3 OH254781 8.205 3.932 10.008 -0.0395 -0.1905 0.1810 32736TIP3 H154782 8.198 3.983 10.089 -1.5819 0.0440 -0.0732 32736TIP3 H254783 8.277 3.974 9.961 0.2578 0.2663 1.0073 32737TIP3 OH254784 5.648 8.993 2.326 -0.0159 0.1331 0.1145 32737TIP3 H154785 5.571 9.048 2.342 1.0662 1.3743 1.3868 32737TIP3 H254786 5.670 9.010 2.234 0.4476 2.0894 0.5451 32738TIP3 OH254787 6.100 9.738 0.729 -0.1459 -0.2671 -0.2222 32738TIP3 H154788 6.195 9.747 0.720 -0.1202 -0.0869 0.2283 32738TIP3 H254789 6.072 9.699 0.646 0.0730 1.5261 -1.2083 32739TIP3 OH254790 1.786 1.572 9.356 -0.7032 -0.8044 0.0721 32739TIP3 H154791 1.740 1.579 9.273 -0.6968 -3.1675 -0.2135 32739TIP3 H254792 1.877 1.556 9.333 -0.5395 -0.5962 0.5511 32740TIP3 OH254793 1.207 11.550 10.246 0.0376 0.1288 -0.2026 32740TIP3 H154794 1.289 11.510 10.218 0.9851 -0.2228 2.7026 32740TIP3 H254795 1.231 11.599 10.325 -2.9499 -2.1332 2.3487 32741TIP3 OH254796 2.679 1.499 12.347 0.2076 -0.5003 -0.4475 32741TIP3 H154797 2.765 1.498 12.387 0.0228 0.5437 0.0085 32741TIP3 H254798 2.642 1.584 12.371 -1.1829 -1.1580 -0.1191 32742TIP3 OH254799 10.137 10.150 10.366 -0.4739 0.1880 0.0954 32742TIP3 H154800 10.083 10.206 10.421 -1.0778 -0.7108 0.4374 32742TIP3 H254801 10.077 10.117 10.299 0.2800 1.4115 -1.2612 32743TIP3 OH254802 1.688 2.061 9.767 -0.4867 0.2291 0.0680 32743TIP3 H154803 1.733 2.129 9.818 -0.9065 0.7543 -0.2519 32743TIP3 H254804 1.721 1.979 9.803 -0.4556 0.5951 0.8969 32744TIP3 OH254805 4.725 5.855 4.114 -0.3403 0.3288 -0.1298 32744TIP3 H154806 4.708 5.945 4.083 0.3329 0.3912 -0.3288 32744TIP3 H254807 4.650 5.835 4.170 -0.7928 0.7992 -0.5506 32745TIP3 OH254808 2.258 5.806 1.078 -0.1449 -0.3794 0.3273 32745TIP3 H154809 2.211 5.787 0.996 1.8661 -1.1425 -0.7129 32745TIP3 H254810 2.272 5.721 1.118 1.7866 -0.3829 -0.2553 32746TIP3 OH254811 4.626 1.298 1.525 -0.8385 -0.4288 0.3837 32746TIP3 H154812 4.640 1.263 1.437 2.3112 -0.7207 0.9071 32746TIP3 H254813 4.607 1.391 1.511 0.1584 -0.3517 -0.6119 32747TIP3 OH254814 4.037 3.404 12.417 0.5680 -0.1206 -0.4466 32747TIP3 H154815 4.031 3.450 12.500 -0.6499 -2.1029 0.6474 32747TIP3 H254816 4.120 3.355 12.423 -0.5594 -2.0291 0.6611 32748TIP3 OH254817 2.633 8.197 4.788 -0.1665 -0.0176 0.4059 32748TIP3 H154818 2.587 8.138 4.848 -0.0208 -0.5176 0.0325 32748TIP3 H254819 2.576 8.273 4.781 -0.2822 -0.0389 1.0238 32749TIP3 OH254820 8.793 2.909 2.217 0.0115 -0.1126 -0.3171 32749TIP3 H154821 8.873 2.869 2.252 0.9033 1.8310 -0.0342 32749TIP3 H254822 8.820 2.997 2.190 -2.5138 1.5822 2.1392 32750TIP3 OH254823 7.530 0.702 0.910 0.0618 -0.1892 -0.0213 32750TIP3 H154824 7.625 0.695 0.907 0.0180 -1.4002 0.6653 32750TIP3 H254825 7.500 0.660 0.829 0.0988 0.0975 -0.1862 32751TIP3 OH254826 7.621 1.995 4.436 0.4422 -0.0440 0.0201 32751TIP3 H154827 7.604 2.072 4.491 0.2001 -0.0301 -0.0717 32751TIP3 H254828 7.566 2.009 4.359 -1.4951 -1.4634 1.0464 32752TIP3 OH254829 2.637 6.741 3.388 0.1808 0.2534 0.0678 32752TIP3 H154830 2.713 6.692 3.422 0.8565 0.8159 -0.5913 32752TIP3 H254831 2.561 6.689 3.415 0.8748 -1.3184 -0.8283 32753TIP3 OH254832 8.799 10.389 1.368 0.3602 0.4812 -0.1558 32753TIP3 H154833 8.766 10.311 1.414 1.3315 -0.0478 -0.3419 32753TIP3 H254834 8.724 10.420 1.318 -0.0380 -0.3380 -0.0861 32754TIP3 OH254835 3.176 3.944 10.668 -0.5105 -0.0525 -0.2031 32754TIP3 H154836 3.115 3.934 10.742 0.1601 -3.8802 0.0278 32754TIP3 H254837 3.197 3.854 10.642 2.2546 1.1459 -2.6335 32755TIP3 OH254838 7.840 6.943 0.759 0.5165 0.3640 0.2960 32755TIP3 H154839 7.932 6.956 0.784 1.1477 -0.9896 -1.1426 32755TIP3 H254840 7.844 6.889 0.680 -1.5228 0.6416 -0.0532 32756TIP3 OH254841 5.796 9.423 2.591 0.0277 0.1944 -0.4182 32756TIP3 H154842 5.866 9.358 2.587 0.2488 0.4634 -1.1186 32756TIP3 H254843 5.818 9.477 2.667 1.3548 1.1172 -1.4060 32757TIP3 OH254844 9.312 10.413 3.006 0.1227 0.1576 0.1943 32757TIP3 H154845 9.348 10.482 3.061 0.4480 0.8236 -0.8153 32757TIP3 H254846 9.339 10.332 3.047 0.3365 0.6357 1.0156 32758TIP3 OH254847 0.265 10.522 5.371 -0.2812 -0.6835 0.0553 32758TIP3 H154848 0.314 10.594 5.331 -0.3285 -0.1616 0.9091 32758TIP3 H254849 0.331 10.470 5.417 -0.4790 -0.1122 1.0088 32759TIP3 OH254850 6.467 2.573 1.022 -0.8568 0.2798 0.4035 32759TIP3 H154851 6.517 2.548 0.944 -1.5966 -1.6732 0.4979 32759TIP3 H254852 6.388 2.615 0.988 0.0871 2.0248 0.2226 32760TIP3 OH254853 1.593 2.866 13.184 -0.0099 0.1034 0.2550 32760TIP3 H154854 1.510 2.911 13.167 -0.3325 -0.2253 0.9070 32760TIP3 H254855 1.647 2.931 13.230 0.8797 1.0054 -1.9363 32761TIP3 OH254856 11.472 9.634 8.801 -0.0339 0.0188 -0.0405 32761TIP3 H154857 11.470 9.611 8.894 1.1498 0.1395 0.0295 32761TIP3 H254858 11.458 9.551 8.755 -0.2454 -0.1023 0.2403 32762TIP3 OH254859 2.840 9.737 2.784 0.2477 0.2603 -0.4951 32762TIP3 H154860 2.798 9.715 2.868 -2.2026 -0.9915 -1.9025 32762TIP3 H254861 2.885 9.657 2.759 1.5807 0.8624 -0.0762 32763TIP3 OH254862 6.661 0.173 0.457 -0.1033 0.2206 0.1818 32763TIP3 H154863 6.625 0.090 0.490 0.9397 0.3403 1.7289 32763TIP3 H254864 6.756 0.161 0.460 0.0983 0.4219 -2.4785 32764TIP3 OH254865 7.662 3.408 2.023 0.2563 0.0375 -0.4801 32764TIP3 H154866 7.690 3.404 1.931 -1.7648 -1.2288 -1.0960 32764TIP3 H254867 7.705 3.333 2.064 -0.6596 -0.7665 -0.9627 32765TIP3 OH254868 4.854 10.750 10.275 -0.3931 -0.3735 -0.4686 32765TIP3 H154869 4.844 10.664 10.316 -0.1106 0.0551 0.5256 32765TIP3 H254870 4.789 10.750 10.205 -1.0150 -1.0650 0.0860 32766TIP3 OH254871 3.285 11.168 11.725 -0.3887 0.8240 0.1394 32766TIP3 H154872 3.328 11.157 11.641 1.5498 1.4436 0.9738 32766TIP3 H254873 3.357 11.184 11.787 -1.8351 2.1766 1.6002 32767TIP3 OH254874 0.676 9.389 11.470 -0.4364 -0.5846 0.0871 32767TIP3 H154875 0.592 9.344 11.473 -1.7851 1.7882 1.1622 32767TIP3 H254876 0.654 9.479 11.445 1.8291 0.0579 0.1616 32768TIP3 OH254877 2.597 9.746 3.843 -0.8405 -0.3349 -0.1180 32768TIP3 H154878 2.600 9.727 3.749 -0.2128 1.1878 -0.4386 32768TIP3 H254879 2.686 9.727 3.874 0.3346 3.2989 -0.7797 32769TIP3 OH254880 6.878 7.959 4.558 0.2716 -0.3983 0.4004 32769TIP3 H154881 6.894 8.046 4.594 0.8201 0.1504 -1.0951 32769TIP3 H254882 6.950 7.906 4.593 0.1735 -0.1530 0.9880 32770TIP3 OH254883 4.755 0.315 3.305 -0.0824 0.9553 -0.1103 32770TIP3 H154884 4.748 0.390 3.245 -1.8765 1.7642 1.0318 32770TIP3 H254885 4.679 0.261 3.286 -0.1344 0.7107 0.7553 32771TIP3 OH254886 10.405 2.238 2.911 -0.0800 0.2922 0.2499 32771TIP3 H154887 10.320 2.218 2.872 0.2468 0.8968 -0.8147 32771TIP3 H254888 10.437 2.313 2.860 0.7647 0.5284 1.1139 32772TIP3 OH254889 9.748 2.027 0.641 0.3094 -0.3334 0.3374 32772TIP3 H154890 9.840 2.003 0.647 0.2226 -0.7382 0.0863 32772TIP3 H254891 9.736 2.093 0.709 0.6710 -0.6323 0.6969 32773TIP3 OH254892 8.510 9.284 11.323 -0.3783 0.1117 0.2827 32773TIP3 H154893 8.589 9.237 11.296 -1.2593 -0.6929 -1.0549 32773TIP3 H254894 8.541 9.351 11.384 1.3263 -0.2092 -0.1708 32774TIP3 OH254895 0.132 3.200 0.731 0.1365 -0.1434 -0.4384 32774TIP3 H154896 0.082 3.244 0.662 0.5350 -0.0690 -0.6845 32774TIP3 H254897 0.207 3.257 0.747 0.3231 -0.4205 -0.3149 32775TIP3 OH254898 10.132 3.823 1.485 0.1840 0.0349 -0.0309 32775TIP3 H154899 10.222 3.847 1.505 0.4832 0.0668 -1.3376 32775TIP3 H254900 10.122 3.842 1.392 -1.0379 -0.3906 -0.0050 32776TIP3 OH254901 1.834 4.579 2.206 0.0317 0.5408 -0.1719 32776TIP3 H154902 1.761 4.577 2.143 -0.5764 0.8046 0.5172 32776TIP3 H254903 1.890 4.651 2.175 0.1205 0.2020 -0.8249 32777TIP3 OH254904 3.473 7.782 4.040 0.0693 0.6108 -0.0997 32777TIP3 H154905 3.492 7.875 4.023 0.5893 0.2625 -1.5564 32777TIP3 H254906 3.534 7.734 3.985 -1.1441 -0.5999 -0.4690 32778TIP3 OH254907 0.953 0.121 4.196 -0.5805 0.2721 0.7545 32778TIP3 H154908 0.999 0.108 4.113 0.8226 2.3622 1.1195 32778TIP3 H254909 1.014 0.089 4.263 -0.4079 1.3189 1.1259 32779TIP3 OH254910 5.798 6.614 1.755 -0.0811 -0.4686 -0.1489 32779TIP3 H154911 5.861 6.584 1.820 0.4300 -0.4898 -0.6459 32779TIP3 H254912 5.716 6.623 1.803 0.3094 -0.4051 0.5126 32780TIP3 OH254913 7.818 8.472 1.678 -0.6303 0.8574 0.4440 32780TIP3 H154914 7.848 8.539 1.739 -0.3738 1.6982 -0.5834 32780TIP3 H254915 7.898 8.429 1.647 -0.7709 0.3088 0.8104 32781TIP3 OH254916 7.669 9.656 4.124 0.2298 -0.0624 -0.4773 32781TIP3 H154917 7.619 9.574 4.118 1.3403 -0.8174 0.3479 32781TIP3 H254918 7.708 9.667 4.037 -0.2009 -0.2201 -0.6935 32782TIP3 OH254919 3.886 10.595 3.281 -0.3932 -0.1901 -0.2576 32782TIP3 H154920 3.903 10.684 3.251 -1.0406 -0.1027 -0.3848 32782TIP3 H254921 3.938 10.586 3.361 -0.8994 0.5677 0.1723 32783TIP3 OH254922 8.790 10.808 0.818 0.3964 0.5705 -0.2817 32783TIP3 H154923 8.837 10.727 0.839 0.7285 1.0239 0.7563 32783TIP3 H254924 8.854 10.877 0.831 0.0082 1.0408 -0.8201 32784TIP3 OH254925 6.671 2.198 2.824 -0.0042 0.0342 0.0575 32784TIP3 H154926 6.628 2.258 2.885 0.1021 0.6833 -0.4879 32784TIP3 H254927 6.731 2.147 2.878 1.0292 1.4788 0.3183 32785TIP3 OH254928 11.196 4.668 2.692 0.0373 0.4449 0.1122 32785TIP3 H154929 11.216 4.692 2.783 1.1406 -0.9159 0.2680 32785TIP3 H254930 11.101 4.674 2.686 0.0152 1.5293 1.0631 32786TIP3 OH254931 7.059 2.056 2.222 0.2416 -0.3558 -0.2290 32786TIP3 H154932 7.144 2.100 2.224 -0.4068 0.9581 -0.3679 32786TIP3 H254933 6.996 2.127 2.226 -0.8734 -1.1617 -2.1499 32787TIP3 OH254934 0.686 6.558 1.163 0.0736 -0.2539 0.5104 32787TIP3 H154935 0.740 6.586 1.237 0.8184 1.3841 -0.6035 32787TIP3 H254936 0.603 6.604 1.175 -0.6143 -1.6848 1.4660 32788TIP3 OH254937 2.109 6.164 1.053 0.2788 0.2254 0.5310 32788TIP3 H154938 2.075 6.088 1.006 -0.7006 0.0284 1.5307 32788TIP3 H254939 2.123 6.133 1.143 1.8107 0.6860 0.4818 32789TIP3 OH254940 4.055 3.637 0.170 -0.0121 0.2271 0.0485 32789TIP3 H154941 4.000 3.708 0.136 -2.0402 -1.7597 -1.1016 32789TIP3 H254942 4.066 3.658 0.263 -0.3118 2.1519 -0.3014 32790TIP3 OH254943 8.021 8.376 12.023 0.0336 -0.5413 -0.6749 32790TIP3 H154944 8.094 8.381 11.962 -0.7902 -1.5175 -1.7968 32790TIP3 H254945 8.012 8.283 12.042 -0.2278 -0.3231 0.3197 32791TIP3 OH254946 1.060 2.364 12.467 0.0845 0.1221 0.0157 32791TIP3 H154947 0.988 2.316 12.507 1.4756 -2.4663 -0.3510 32791TIP3 H254948 1.021 2.446 12.439 -2.9019 -1.3838 -0.7021 32792TIP3 OH254949 0.719 10.779 4.565 -0.2249 -0.1503 -0.2538 32792TIP3 H154950 0.684 10.761 4.652 -2.8390 -0.8052 -1.3450 32792TIP3 H254951 0.678 10.862 4.540 0.5480 0.0566 -0.8409 32793TIP3 OH254952 8.481 9.841 9.373 -0.2510 0.3688 0.9921 32793TIP3 H154953 8.531 9.759 9.367 1.3582 1.4140 -0.6692 32793TIP3 H254954 8.454 9.845 9.465 2.3446 -0.5013 1.8918 32794TIP3 OH254955 4.551 9.402 1.883 -0.4120 0.0342 -0.2648 32794TIP3 H154956 4.634 9.432 1.921 -0.7130 0.3799 0.1336 32794TIP3 H254957 4.485 9.459 1.923 -0.6816 0.8764 -1.8063 32795TIP3 OH254958 10.747 3.230 10.304 -0.0794 0.5157 -0.1578 32795TIP3 H154959 10.675 3.252 10.245 -0.6357 -0.2322 0.2379 32795TIP3 H254960 10.786 3.315 10.327 -0.2744 0.8596 -1.0622 32796TIP3 OH254961 6.454 11.472 2.270 0.0429 0.5039 -0.0813 32796TIP3 H154962 6.428 11.479 2.178 -1.0027 1.8383 0.2744 32796TIP3 H254963 6.467 11.563 2.298 -3.5015 0.5171 2.1024 32797TIP3 OH254964 6.734 8.445 12.142 -0.0240 -0.1822 0.4993 32797TIP3 H154965 6.682 8.390 12.084 2.0221 -1.5696 -0.1385 32797TIP3 H254966 6.742 8.394 12.223 0.9769 -0.3706 0.2988 32798TIP3 OH254967 10.259 8.840 4.418 -0.0031 0.1912 -0.5121 32798TIP3 H154968 10.305 8.823 4.500 0.7919 0.6391 -0.8579 32798TIP3 H254969 10.179 8.787 4.424 -0.4510 0.9909 0.9719 32799TIP3 OH254970 4.831 5.355 11.345 0.9848 -0.0004 0.5241 32799TIP3 H154971 4.804 5.350 11.254 -0.1462 1.4419 0.7368 32799TIP3 H254972 4.906 5.416 11.345 0.9418 0.0535 0.5631 32800TIP3 OH254973 6.008 4.987 2.261 0.2527 0.4261 0.0931 32800TIP3 H154974 6.070 4.967 2.190 2.5989 2.5678 1.3691 32800TIP3 H254975 6.017 4.913 2.322 2.2920 1.0755 0.6582 32801TIP3 OH254976 7.730 8.042 2.266 -0.6999 0.3266 0.4546 32801TIP3 H154977 7.745 8.072 2.355 0.5233 0.0040 0.3732 32801TIP3 H254978 7.637 8.017 2.265 -1.4243 2.7441 0.8794 32802TIP3 OH254979 4.501 7.163 0.772 -0.2263 -0.0898 0.3168 32802TIP3 H154980 4.572 7.223 0.793 -0.4639 0.3240 -0.0282 32802TIP3 H254981 4.542 7.093 0.722 0.0236 -0.1142 0.5600 32803TIP3 OH254982 11.537 8.893 3.325 -0.0483 0.3334 0.0766 32803TIP3 H154983 11.473 8.935 3.268 -0.1860 -0.0188 -0.0332 32803TIP3 H254984 11.620 8.935 3.303 0.0276 -0.2740 -0.8991 32804TIP3 OH254985 4.722 6.804 11.792 0.2452 0.2035 0.0433 32804TIP3 H154986 4.636 6.776 11.762 -0.2208 1.5992 0.0320 32804TIP3 H254987 4.772 6.722 11.801 -1.4275 -0.7440 1.1994 32805TIP3 OH254988 8.731 5.742 12.533 -0.0491 0.2779 -0.3765 32805TIP3 H154989 8.791 5.699 12.594 1.3359 -1.9601 -3.0750 32805TIP3 H254990 8.786 5.805 12.486 -0.4866 0.2022 -0.9984 32806TIP3 OH254991 5.103 9.807 4.680 0.5859 0.3226 0.2489 32806TIP3 H154992 5.145 9.831 4.762 -3.0706 1.9173 1.8827 32806TIP3 H254993 5.069 9.718 4.695 0.0646 0.5484 0.4381 32807TIP3 OH254994 10.704 6.446 10.356 0.5601 0.0184 -0.2213 32807TIP3 H154995 10.699 6.526 10.304 -0.3842 0.1363 0.0321 32807TIP3 H254996 10.765 6.467 10.427 1.0419 0.1964 -0.6809 32808TIP3 OH254997 5.288 8.766 2.346 0.0391 0.0116 0.2031 32808TIP3 H154998 5.334 8.691 2.308 -0.1205 -0.2538 0.5253 32808TIP3 H254999 5.353 8.809 2.401 -0.0641 -0.3051 0.5799 32809TIP3 OH255000 7.601 5.119 10.370 0.1991 0.1543 0.6111 32809TIP3 H155001 7.523 5.113 10.315 1.6939 -0.6285 -1.5903 32809TIP3 H255002 7.641 5.202 10.346 2.0948 -1.2237 -1.3923 32810TIP3 OH255003 6.205 8.408 3.140 0.1095 -0.3443 -0.6132 32810TIP3 H155004 6.111 8.390 3.146 0.3404 -2.7439 -2.7090 32810TIP3 H255005 6.220 8.426 3.047 1.7450 -0.1142 -0.3305 32811TIP3 OH255006 10.592 8.599 3.212 -0.9379 0.2563 0.0053 32811TIP3 H155007 10.500 8.586 3.234 -1.0217 -1.4240 -1.1545 32811TIP3 H255008 10.633 8.515 3.231 -0.0673 0.3097 -1.4648 32812TIP3 OH255009 11.159 11.275 2.782 -0.1995 -0.6920 0.1125 32812TIP3 H155010 11.131 11.206 2.722 -0.9273 -2.4569 2.3386 32812TIP3 H255011 11.080 11.326 2.799 -0.5452 -1.5174 1.1454 32813TIP3 OH255012 8.587 1.779 2.698 -0.0018 0.7286 0.0268 32813TIP3 H155013 8.631 1.700 2.667 -0.9022 0.0734 0.3633 32813TIP3 H255014 8.595 1.841 2.626 0.3434 0.1836 -0.4163 32814TIP3 OH255015 3.698 10.957 4.592 -0.1339 0.7765 -0.8286 32814TIP3 H155016 3.677 10.971 4.685 0.2225 0.0414 -0.6341 32814TIP3 H255017 3.694 10.862 4.580 -3.1915 0.9489 -2.2869 32815TIP3 OH255018 5.621 9.556 1.970 0.8179 0.3259 -0.3864 32815TIP3 H155019 5.555 9.514 1.915 0.4459 1.8627 -1.1713 32815TIP3 H255020 5.573 9.624 2.017 1.0973 -1.0394 2.0196 32816TIP3 OH255021 9.248 8.610 12.823 0.9063 -0.6462 0.0531 32816TIP3 H155022 9.247 8.597 12.728 -1.4913 0.4364 -0.1374 32816TIP3 H255023 9.167 8.570 12.854 1.6451 -0.9963 1.6860 32817TIP3 OH255024 2.278 6.017 2.202 0.0432 -0.2618 -0.2327 32817TIP3 H155025 2.207 6.014 2.266 -0.7461 -0.8564 -1.0936 32817TIP3 H255026 2.296 6.110 2.189 -1.0734 -0.0674 -0.4994 32818TIP3 OH255027 10.580 6.261 0.568 0.2141 -0.0174 0.4311 32818TIP3 H155028 10.631 6.208 0.629 -0.7992 -1.1024 0.3581 32818TIP3 H255029 10.547 6.199 0.504 1.4464 1.1175 -1.4231 32819TIP3 OH255030 3.015 5.575 2.472 -0.6946 -0.3050 -0.0905 32819TIP3 H155031 2.924 5.556 2.495 -0.6917 -0.7573 -0.4398 32819TIP3 H255032 3.018 5.671 2.466 -0.8587 -0.2183 1.0578 32820TIP3 OH255033 4.403 8.434 0.185 -0.0609 0.7649 0.5728 32820TIP3 H155034 4.484 8.381 0.183 1.1684 2.5557 0.6064 32820TIP3 H255035 4.341 8.381 0.236 1.2832 -0.4207 1.0460 32821TIP3 OH255036 7.976 8.018 3.363 -0.2228 0.0349 0.1733 32821TIP3 H155037 8.040 8.076 3.322 -1.0941 0.2646 -0.9070 32821TIP3 H255038 8.026 7.940 3.387 1.3229 1.7654 3.1048 32822TIP3 OH255039 5.220 9.826 9.529 0.1584 0.0265 -0.4867 32822TIP3 H155040 5.178 9.745 9.503 -0.8494 0.2083 0.5403 32822TIP3 H255041 5.185 9.892 9.468 0.2753 -0.1343 -0.7282 32823TIP3 OH255042 7.854 9.043 2.433 0.3416 -0.0712 -0.4405 32823TIP3 H155043 7.897 9.053 2.348 1.1477 0.7099 0.0423 32823TIP3 H255044 7.824 9.130 2.455 1.5908 0.0886 0.8121 32824TIP3 OH255045 7.860 9.420 11.588 0.4654 0.3621 -0.1351 32824TIP3 H155046 7.851 9.335 11.630 -1.8287 0.2652 -0.7036 32824TIP3 H255047 7.823 9.407 11.500 -0.4108 2.0466 -0.0590 32825TIP3 OH255048 0.312 8.648 3.537 0.2576 -0.3464 -0.1482 32825TIP3 H155049 0.353 8.732 3.517 -0.3898 -0.3283 -1.5442 32825TIP3 H255050 0.241 8.669 3.597 1.7092 -0.2665 1.6115 32826TIP3 OH255051 8.514 11.221 3.456 -0.2881 -0.7032 -0.5524 32826TIP3 H155052 8.605 11.216 3.485 -0.2541 -1.3866 -0.7586 32826TIP3 H255053 8.466 11.168 3.518 -0.3028 -1.6802 -1.3797 32827TIP3 OH255054 8.532 2.084 10.969 -0.0552 0.2210 -0.1454 32827TIP3 H155055 8.480 2.073 11.049 -1.3872 -1.9648 -1.2000 32827TIP3 H255056 8.614 2.038 10.987 -0.6101 -0.8345 -0.2058 32828TIP3 OH255057 2.679 5.491 10.098 0.3881 0.0437 0.5103 32828TIP3 H155058 2.609 5.515 10.158 0.4212 -1.0006 0.9842 32828TIP3 H255059 2.709 5.575 10.062 -2.3551 0.4634 -1.1761 32829TIP3 OH255060 2.399 10.309 12.501 0.4659 -0.1727 -0.8841 32829TIP3 H155061 2.356 10.362 12.568 -2.3279 2.1253 -4.1318 32829TIP3 H255062 2.360 10.222 12.511 -0.3084 0.2631 0.0938 32830TIP3 OH255063 4.059 8.417 1.307 -0.0597 0.1432 -0.0433 32830TIP3 H155064 4.149 8.388 1.325 -0.4030 -0.4547 0.7065 32830TIP3 H255065 4.036 8.374 1.225 1.2214 2.2674 -1.6309 32831TIP3 OH255066 3.317 2.073 3.648 0.9116 -0.1471 -0.0683 32831TIP3 H155067 3.361 2.007 3.701 0.2829 -0.3541 0.1916 32831TIP3 H255068 3.283 2.136 3.711 0.1703 -0.3894 -0.2174 32832TIP3 OH255069 5.049 0.253 12.189 -0.5371 -0.0246 -0.1690 32832TIP3 H155070 5.029 0.198 12.114 0.5881 1.7675 -1.8657 32832TIP3 H255071 5.135 0.225 12.218 -0.3400 0.2655 -0.4768 32833TIP3 OH255072 3.767 4.698 0.378 0.1010 0.3866 0.2893 32833TIP3 H155073 3.730 4.652 0.302 2.1680 -0.2478 -0.3820 32833TIP3 H255074 3.861 4.702 0.361 0.4572 1.4263 2.2098 32834TIP3 OH255075 6.070 1.032 11.086 -0.1210 -0.2894 -0.0439 32834TIP3 H155076 6.162 1.043 11.109 -0.1300 1.0666 -0.5951 32834TIP3 H255077 6.028 1.002 11.167 0.4349 1.1407 0.8100 32835TIP3 OH255078 9.661 2.706 3.269 -0.2987 -0.0640 0.1201 32835TIP3 H155079 9.649 2.800 3.261 -1.6195 -0.2237 0.0642 32835TIP3 H255080 9.617 2.682 3.351 1.7849 -0.3675 1.2351 32836TIP3 OH255081 5.585 0.323 11.178 0.1596 -0.7406 -0.6410 32836TIP3 H155082 5.493 0.348 11.166 0.9325 2.6226 -0.5966 32836TIP3 H255083 5.621 0.390 11.235 2.9123 -1.3457 -1.5060 32837TIP3 OH255084 3.223 5.791 11.928 0.0616 -0.1450 0.3663 32837TIP3 H155085 3.241 5.869 11.874 -1.2613 -0.2516 -0.2606 32837TIP3 H255086 3.201 5.723 11.865 0.0732 -0.7197 0.9745 32838TIP3 OH255087 4.789 9.666 12.559 0.1043 0.0581 -0.0777 32838TIP3 H155088 4.750 9.752 12.574 0.5693 0.1447 0.6910 32838TIP3 H255089 4.723 9.604 12.592 -1.7351 -0.1185 -3.6257 32839TIP3 OH255090 1.625 4.561 2.014 0.2143 0.7105 -0.0513 32839TIP3 H155091 1.663 4.576 1.927 0.6335 0.5758 0.1060 32839TIP3 H255092 1.571 4.483 2.003 -2.7635 2.7504 -1.1153 32840TIP3 OH255093 4.789 2.745 12.780 -0.2492 -0.1096 -0.1136 32840TIP3 H155094 4.744 2.776 12.701 1.3944 1.9467 -0.3249 32840TIP3 H255095 4.868 2.703 12.748 -0.5134 -1.0072 0.3807 32841TIP3 OH255096 0.586 3.905 10.057 0.2056 -0.6163 0.0782 32841TIP3 H155097 0.678 3.912 10.085 -0.1135 -1.7703 1.5665 32841TIP3 H255098 0.541 3.870 10.134 -1.0555 -2.3721 -1.3871 32842TIP3 OH255099 5.094 11.194 0.960 -0.6226 -0.4145 0.2758 32842TIP3 H155100 5.090 11.102 0.985 1.2820 -0.8435 -0.7829 32842TIP3 H255101 5.124 11.239 1.039 1.6974 -1.2235 -0.0643 32843TIP3 OH255102 8.918 10.143 0.370 0.6483 -0.2734 0.1451 32843TIP3 H155103 8.842 10.199 0.384 0.6267 -0.3864 0.5023 32843TIP3 H255104 8.971 10.155 0.449 0.2503 -1.3683 0.6014 32844TIP3 OH255105 9.398 9.950 4.029 0.1054 0.3391 -0.6558 32844TIP3 H155106 9.398 9.902 3.946 0.4473 -1.0372 0.1059 32844TIP3 H255107 9.442 9.891 4.091 -0.0800 1.3623 0.4928 32845TIP3 OH255108 4.357 8.320 2.142 0.0947 -0.6960 -0.0816 32845TIP3 H155109 4.425 8.291 2.204 1.5345 -0.0122 -1.2749 32845TIP3 H255110 4.402 8.324 2.058 -1.8801 -1.8149 -1.2519 32846TIP3 OH255111 0.231 3.608 1.465 -0.0288 -0.3042 0.1648 32846TIP3 H155112 0.168 3.630 1.534 0.2279 0.0243 0.2963 32846TIP3 H255113 0.179 3.564 1.398 -0.1812 -1.2294 0.8567 32847TIP3 OH255114 9.680 10.578 2.650 -0.3498 -0.1443 0.3589 32847TIP3 H155115 9.596 10.572 2.695 -0.6612 2.0495 0.1540 32847TIP3 H255116 9.662 10.628 2.570 1.7307 4.1974 2.2609 32848TIP3 OH255117 2.588 0.852 10.493 0.2315 -0.1385 0.0803 32848TIP3 H155118 2.583 0.893 10.406 1.4739 -0.6689 -0.2670 32848TIP3 H255119 2.665 0.892 10.533 -2.1504 2.6215 2.3444 32849TIP3 OH255120 11.215 4.510 2.442 -0.3263 0.1664 -0.4204 32849TIP3 H155121 11.292 4.453 2.446 -1.3725 -1.2598 0.2749 32849TIP3 H255122 11.215 4.556 2.526 -0.7289 -0.5312 -0.0298 32850TIP3 OH255123 4.504 6.128 0.587 -0.1753 0.1423 -0.1367 32850TIP3 H155124 4.589 6.170 0.574 0.0137 -0.3409 -0.5238 32850TIP3 H255125 4.508 6.050 0.531 -1.3101 0.7263 -1.0780 32851TIP3 OH255126 0.454 10.226 12.061 0.1033 0.4378 -0.2038 32851TIP3 H155127 0.369 10.267 12.050 -0.5366 -0.9449 -0.7357 32851TIP3 H255128 0.508 10.261 11.989 0.1199 1.6091 0.3698 32852TIP3 OH255129 2.936 2.024 1.397 0.0364 0.1733 -0.1180 32852TIP3 H155130 2.887 1.961 1.344 0.6659 -0.1424 -0.3348 32852TIP3 H255131 2.937 1.986 1.485 -0.5263 0.4250 0.0038 32853TIP3 OH255132 6.278 6.847 4.038 0.3750 -0.4888 -0.0218 32853TIP3 H155133 6.249 6.926 4.083 3.1761 -0.2148 1.5081 32853TIP3 H255134 6.212 6.833 3.969 -0.0853 3.3210 -0.5602 32854TIP3 OH255135 9.390 0.700 11.147 -0.1995 -0.1485 0.1278 32854TIP3 H155136 9.472 0.728 11.189 0.6874 0.1384 -1.7183 32854TIP3 H255137 9.361 0.776 11.098 1.0066 -1.5867 -3.0770 32855TIP3 OH255138 1.037 2.348 3.301 -0.0227 0.3810 0.2197 32855TIP3 H155139 1.099 2.395 3.357 -1.3245 2.1968 0.2005 32855TIP3 H255140 1.041 2.393 3.217 -0.2108 -0.5073 -0.2772 32856TIP3 OH255141 10.405 5.154 4.045 0.1152 0.5480 -0.0331 32856TIP3 H155142 10.349 5.122 4.116 -0.6766 -0.3997 -1.0617 32856TIP3 H255143 10.480 5.194 4.090 0.7129 -1.9603 1.3478 32857TIP3 OH255144 8.989 2.698 3.544 0.1348 -0.2797 0.4286 32857TIP3 H155145 8.986 2.613 3.589 0.6196 -0.5930 -0.1187 32857TIP3 H255146 9.016 2.760 3.612 -1.3395 -0.3426 1.1229 32858TIP3 OH255147 2.847 2.380 1.312 -0.8903 -0.5952 0.4231 32858TIP3 H155148 2.930 2.333 1.307 -0.1376 0.7940 -0.8599 32858TIP3 H255149 2.784 2.325 1.265 -0.3018 -0.8835 -0.0320 32859TIP3 OH255150 0.899 1.298 1.088 -0.1409 0.0860 0.0778 32859TIP3 H155151 0.913 1.295 1.183 1.8653 -0.6518 -0.1855 32859TIP3 H255152 0.817 1.346 1.077 1.0664 2.8683 2.0650 32860TIP3 OH255153 10.138 11.300 12.640 0.3281 0.3351 0.5527 32860TIP3 H155154 10.203 11.230 12.652 -1.8618 -1.9490 0.0645 32860TIP3 H255155 10.132 11.342 12.726 2.4625 0.7195 0.5818 32861TIP3 OH255156 5.714 7.810 11.697 -0.0051 0.4939 0.2699 32861TIP3 H155157 5.666 7.825 11.779 -0.0721 1.2571 0.0942 32861TIP3 H255158 5.659 7.749 11.648 -1.0826 1.7618 -0.1575 32862TIP3 OH255159 8.360 5.898 1.241 0.1164 -0.5475 -0.2156 32862TIP3 H155160 8.438 5.887 1.295 1.5406 3.2941 -1.1485 32862TIP3 H255161 8.394 5.923 1.155 -2.1011 0.8038 -0.7755 32863TIP3 OH255162 2.062 5.143 3.887 -0.1675 -0.5238 0.1354 32863TIP3 H155163 2.067 5.226 3.935 0.6571 -0.2542 -0.4111 32863TIP3 H255164 2.065 5.167 3.795 -1.2206 -1.0811 -0.0676 32864TIP3 OH255165 10.538 10.471 10.918 -0.0749 0.1945 -0.2083 32864TIP3 H155166 10.530 10.543 10.855 -0.4805 1.6014 1.4012 32864TIP3 H255167 10.460 10.477 10.972 0.4700 -0.7260 0.7072 32865TIP3 OH255168 1.147 1.198 0.955 -0.9234 -0.2604 -0.8234 32865TIP3 H155169 1.167 1.273 0.899 0.4851 0.2104 0.2386 32865TIP3 H255170 1.074 1.227 1.009 0.0222 0.6319 0.0296 32866TIP3 OH255171 3.281 4.308 0.832 -0.5740 -0.9015 -0.2142 32866TIP3 H155172 3.265 4.222 0.870 0.7433 -0.7186 0.8112 32866TIP3 H255173 3.268 4.296 0.738 0.7401 -2.5146 -0.2265 32867TIP3 OH255174 7.607 8.647 2.800 0.2229 -0.5327 -0.4225 32867TIP3 H155175 7.588 8.557 2.830 -1.4831 -0.3420 -0.8278 32867TIP3 H255176 7.609 8.699 2.881 -4.2062 -0.0464 -0.3809 32868TIP3 OH255177 8.490 7.395 0.046 -0.4253 -0.0080 -0.5491 32868TIP3 H155178 8.467 7.323 0.105 -0.5724 -0.3628 -1.0344 32868TIP3 H255179 8.506 7.470 0.104 0.4663 -0.6193 0.0153 32869TIP3 OH255180 4.271 8.650 11.110 0.0992 -0.0968 0.8548 32869TIP3 H155181 4.361 8.640 11.078 0.3028 -0.8376 1.6301 32869TIP3 H255182 4.224 8.575 11.073 0.2944 -0.8568 2.1205 32870TIP3 OH255183 4.556 8.461 0.462 -0.1522 0.3404 0.1476 32870TIP3 H155184 4.521 8.495 0.380 -2.0295 -1.3941 0.1631 32870TIP3 H255185 4.646 8.436 0.442 -0.2613 0.8994 -1.0839 32871TIP3 OH255186 11.369 4.178 10.799 -0.3713 -0.0306 0.1217 32871TIP3 H155187 11.414 4.097 10.776 -1.7003 -1.2575 1.6239 32871TIP3 H255188 11.388 4.191 10.892 -2.9056 -0.5286 0.7870 32872TIP3 OH255189 8.845 11.038 4.744 -0.2324 -0.2873 0.5917 32872TIP3 H155190 8.869 11.004 4.830 1.9606 0.6269 0.4064 32872TIP3 H255191 8.909 10.999 4.684 -1.1737 -0.2120 -0.5002 32873TIP3 OH255192 9.077 11.582 10.345 0.5488 0.0650 -0.1060 32873TIP3 H155193 9.111 11.590 10.256 -1.6719 -0.5741 -1.0999 32873TIP3 H255194 9.059 11.488 10.355 0.9619 0.0939 1.1196 32874TIP3 OH255195 4.490 10.484 3.125 0.3458 -0.3867 -0.4886 32874TIP3 H155196 4.467 10.575 3.111 2.7052 0.0571 -1.9134 32874TIP3 H255197 4.429 10.435 3.070 -0.5371 0.3590 -0.1924 32875TIP3 OH255198 9.406 11.303 2.291 0.6050 0.0503 -0.4321 32875TIP3 H155199 9.466 11.265 2.228 1.3378 -0.8905 0.7955 32875TIP3 H255200 9.330 11.331 2.239 0.7224 -1.6578 -1.5732 32876TIP3 OH255201 8.484 11.554 3.154 1.0429 0.2572 0.4733 32876TIP3 H155202 8.579 11.558 3.165 1.1760 -2.5820 0.8967 32876TIP3 H255203 8.449 11.557 3.243 0.7825 0.1747 0.3742 32877TIP3 OH255204 2.066 7.229 3.292 -0.0038 -0.0880 0.6889 32877TIP3 H155205 2.139 7.276 3.251 1.1936 -1.2823 1.3489 32877TIP3 H255206 2.105 7.147 3.323 -1.7904 -1.0723 0.4753 32878TIP3 OH255207 0.876 6.893 2.243 -0.2525 -0.3953 -0.2120 32878TIP3 H155208 0.917 6.965 2.291 -0.9413 -0.7968 0.9942 32878TIP3 H255209 0.787 6.887 2.278 -0.7623 -0.7356 -1.5055 32879TIP3 OH255210 7.330 7.068 3.979 0.4371 0.0894 -0.2900 32879TIP3 H155211 7.279 7.076 4.059 2.3728 -0.9723 1.1320 32879TIP3 H255212 7.346 7.159 3.951 1.5442 0.5802 1.7691 32880TIP3 OH255213 8.514 9.105 11.017 0.3472 0.2978 0.3961 32880TIP3 H155214 8.605 9.130 11.030 0.9109 -2.1670 1.7081 32880TIP3 H255215 8.488 9.063 11.098 -1.0855 -1.5203 -0.9190 32881TIP3 OH255216 6.558 2.807 10.808 0.2344 -0.0303 0.0079 32881TIP3 H155217 6.471 2.836 10.781 -0.5523 -0.8432 1.5589 32881TIP3 H255218 6.580 2.736 10.747 -0.0588 0.3683 -0.5619 32882TIP3 OH255219 0.139 7.053 11.205 0.0809 0.1012 -0.4339 32882TIP3 H155220 0.188 6.972 11.214 -0.5571 -0.2069 0.4084 32882TIP3 H255221 0.192 7.107 11.147 1.4238 -0.1999 0.4645 32883TIP3 OH255222 7.627 4.370 12.528 -0.0788 -0.9055 -0.3224 32883TIP3 H155223 7.663 4.458 12.538 1.2354 -1.3056 -1.2411 32883TIP3 H255224 7.685 4.314 12.579 -1.2410 -1.1868 0.7238 32884TIP3 OH255225 0.966 8.300 2.726 -0.2135 0.2115 0.3912 32884TIP3 H155226 1.054 8.266 2.714 0.2721 0.9821 1.5386 32884TIP3 H255227 0.957 8.369 2.660 0.4878 0.9162 1.0150 32885TIP3 OH255228 3.924 4.582 11.900 -0.0389 0.4520 -0.4504 32885TIP3 H155229 4.019 4.587 11.891 0.1806 1.2279 1.6488 32885TIP3 H255230 3.905 4.490 11.917 0.5630 0.5697 0.9265 32886TIP3 OH255231 3.460 5.252 12.296 -0.7825 -0.0069 0.1403 32886TIP3 H155232 3.417 5.338 12.298 0.0172 0.3925 1.8421 32886TIP3 H255233 3.525 5.261 12.226 0.7136 1.5479 1.6270 32887TIP3 OH255234 5.245 2.127 13.165 -0.0682 0.7337 0.6022 32887TIP3 H155235 5.174 2.134 13.102 -1.3168 -0.9587 1.7387 32887TIP3 H255236 5.306 2.064 13.126 0.6853 1.9409 -0.2248 32888TIP3 OH255237 3.622 10.650 3.149 0.2986 0.0299 0.1351 32888TIP3 H155238 3.699 10.615 3.193 -0.7878 0.7130 2.8065 32888TIP3 H255239 3.593 10.722 3.205 -0.2411 2.1963 -2.6893 32889TIP3 OH255240 7.362 6.488 3.644 0.0994 -0.0823 -0.1670 32889TIP3 H155241 7.406 6.572 3.630 -0.2828 0.0393 -0.6691 32889TIP3 H255242 7.295 6.484 3.575 -1.0530 -0.0085 0.9039 32890TIP3 OH255243 3.033 9.131 9.646 -0.5388 -0.2234 -0.2478 32890TIP3 H155244 3.054 9.050 9.601 0.3632 0.5395 -1.2557 32890TIP3 H255245 2.949 9.158 9.609 -0.9389 -0.7821 0.2341 32891TIP3 OH255246 0.897 11.203 11.399 0.0979 0.1097 -0.3095 32891TIP3 H155247 0.818 11.173 11.354 1.4284 -0.0767 -2.6696 32891TIP3 H255248 0.918 11.132 11.461 -0.2315 -0.9916 -1.4263 32892TIP3 OH255249 6.820 3.838 12.550 -0.5576 -0.2087 0.1728 32892TIP3 H155250 6.772 3.881 12.620 -3.8551 1.1809 -2.6511 32892TIP3 H255251 6.843 3.908 12.490 -0.1797 -1.5929 -1.3814 32893TIP3 OH255252 11.365 5.478 3.481 0.4391 -0.2211 0.2160 32893TIP3 H155253 11.274 5.450 3.481 0.1552 0.6473 0.1359 32893TIP3 H255254 11.415 5.402 3.451 -0.3274 -0.4894 -0.4013 32894TIP3 OH255255 4.980 7.476 4.887 -0.1777 -0.0100 -0.1584 32894TIP3 H155256 4.973 7.536 4.962 0.0754 0.2908 -0.3719 32894TIP3 H255257 4.889 7.461 4.860 -0.5392 -2.4266 1.9856 32895TIP3 OH255258 5.665 3.224 0.030 -0.2106 0.4023 -0.8798 32895TIP3 H155259 5.665 3.294 -0.035 -3.5243 0.9072 -0.5159 32895TIP3 H255260 5.629 3.264 0.109 -0.2536 -1.2181 -0.0338 32896TIP3 OH255261 10.751 6.705 12.910 0.9128 0.2014 0.2869 32896TIP3 H155262 10.735 6.617 12.875 1.1402 -0.1522 1.0339 32896TIP3 H255263 10.669 6.752 12.894 1.1042 0.1370 -0.9337 32897TIP3 OH255264 10.161 1.585 12.601 -0.8313 -0.0670 -0.1281 32897TIP3 H155265 10.180 1.499 12.639 0.7536 0.1192 -0.4438 32897TIP3 H255266 10.182 1.576 12.508 4.0426 1.8361 0.4988 32898TIP3 OH255267 2.655 0.221 3.320 -0.5569 0.3493 0.2003 32898TIP3 H155268 2.589 0.242 3.386 1.1424 -0.4953 2.2578 32898TIP3 H255269 2.675 0.306 3.280 -0.0687 1.3158 2.3225 32899TIP3 OH255270 5.340 2.704 0.412 0.2293 0.0841 -0.0448 32899TIP3 H155271 5.288 2.759 0.354 0.0783 1.1341 1.0395 32899TIP3 H255272 5.427 2.743 0.411 0.0041 0.6623 1.0861 32900TIP3 OH255273 6.613 1.287 4.691 0.0983 0.4815 -0.2077 32900TIP3 H155274 6.649 1.341 4.620 -0.5271 -0.5343 -1.3442 32900TIP3 H255275 6.552 1.227 4.647 -1.0983 0.4966 1.3319 32901TIP3 OH255276 7.500 1.957 3.611 -0.1528 -0.0373 0.0754 32901TIP3 H155277 7.474 1.867 3.628 1.4266 -0.1812 2.1235 32901TIP3 H255278 7.568 1.950 3.544 -1.2770 -0.1540 -1.0956 32902TIP3 OH255279 11.167 0.510 3.847 0.1169 0.0479 -0.1184 32902TIP3 H155280 11.156 0.605 3.854 0.7526 0.1324 -0.1604 32902TIP3 H255281 11.259 0.495 3.870 -0.8393 -0.9839 3.9272 32903TIP3 OH255282 7.201 10.999 8.006 0.0385 -0.5690 0.2008 32903TIP3 H155283 7.236 11.007 7.917 -2.9561 -3.0038 -1.3516 32903TIP3 H255284 7.276 10.968 8.058 1.9850 1.3828 -1.2537 32904TIP3 OH255285 9.361 2.863 0.786 0.0875 -0.0345 -0.4303 32904TIP3 H155286 9.391 2.773 0.801 -0.6362 -0.5636 -1.9519 32904TIP3 H255287 9.266 2.856 0.789 0.0332 0.7531 -0.2661 32905TIP3 OH255288 9.515 7.353 3.912 -0.2992 -0.1364 0.0037 32905TIP3 H155289 9.573 7.389 3.979 -1.4678 2.0429 -0.0218 32905TIP3 H255290 9.449 7.305 3.961 -0.5617 0.5756 0.3746 32906TIP3 OH255291 3.577 3.731 9.654 0.6426 -0.2401 0.3634 32906TIP3 H155292 3.618 3.784 9.721 0.9085 -0.9191 0.7466 32906TIP3 H255293 3.641 3.663 9.634 1.6786 1.3956 -2.4552 32907TIP3 OH255294 5.353 4.026 2.509 -0.0934 0.0081 0.2530 32907TIP3 H155295 5.290 4.027 2.581 -0.8290 0.1183 -0.3803 32907TIP3 H255296 5.339 4.108 2.462 -0.2980 -0.4886 -0.5847 32908TIP3 OH255297 9.802 7.702 3.768 0.0960 -0.5259 0.0095 32908TIP3 H155298 9.785 7.795 3.755 0.7820 -0.4834 -0.6922 32908TIP3 H255299 9.716 7.664 3.785 -0.5526 -0.1207 -2.0333 32909TIP3 OH255300 9.271 6.426 0.774 0.0047 -0.6161 -0.3879 32909TIP3 H155301 9.336 6.422 0.845 0.6042 0.1487 -0.8748 32909TIP3 H255302 9.193 6.387 0.811 0.6198 -1.1698 0.3622 32910TIP3 OH255303 6.830 11.209 2.596 0.1687 -0.8778 -0.5688 32910TIP3 H155304 6.888 11.285 2.597 1.5524 -1.8998 -1.2885 32910TIP3 H255305 6.742 11.247 2.604 0.9481 0.6051 2.7893 32911TIP3 OH255306 2.730 11.461 1.863 -0.3854 -0.0079 -0.2949 32911TIP3 H155307 2.686 11.382 1.893 -0.2077 0.2121 0.5569 32911TIP3 H255308 2.823 11.436 1.859 -0.5648 -0.5132 -2.2216 32912TIP3 OH255309 10.496 10.616 9.063 0.4737 0.3396 -0.5045 32912TIP3 H155310 10.500 10.633 9.157 0.1024 -1.5683 -0.1156 32912TIP3 H255311 10.403 10.599 9.045 0.8951 -2.2466 -0.6094 32913TIP3 OH255312 5.710 2.479 3.933 -0.6710 0.2330 -0.0334 32913TIP3 H155313 5.633 2.493 3.879 -0.5917 -0.5305 -0.3488 32913TIP3 H255314 5.779 2.455 3.871 -0.1674 0.9413 0.2426 32914TIP3 OH255315 8.781 9.543 12.181 -0.3883 0.9963 0.1142 32914TIP3 H155316 8.862 9.588 12.157 -0.9992 1.6100 -0.8731 32914TIP3 H255317 8.808 9.478 12.247 1.6237 -1.5514 -2.9266 32915TIP3 OH255318 8.105 11.235 3.227 -0.1273 0.5691 0.1757 32915TIP3 H155319 8.187 11.188 3.240 -0.7499 -0.9907 -1.2007 32915TIP3 H255320 8.131 11.321 3.195 0.9844 -0.2596 -1.2666 32916TIP3 OH255321 11.306 6.264 3.827 -0.0756 -0.7703 0.3658 32916TIP3 H155322 11.357 6.223 3.758 0.0224 -1.9197 1.1000 32916TIP3 H255323 11.226 6.294 3.783 0.4192 -0.5939 -0.4267 32917TIP3 OH255324 9.836 0.460 4.099 0.4070 0.3457 0.0380 32917TIP3 H155325 9.910 0.488 4.152 -0.9387 0.0747 2.1482 32917TIP3 H255326 9.767 0.439 4.162 -0.4858 -2.4012 -1.6537 32918TIP3 OH255327 11.363 4.437 1.269 -0.1851 -0.2772 0.1307 32918TIP3 H155328 11.453 4.458 1.293 -0.2564 0.3313 -0.1322 32918TIP3 H255329 11.319 4.521 1.262 -0.4381 -0.4829 -1.0667 32919TIP3 OH255330 1.475 8.680 11.727 0.3675 0.4390 0.0237 32919TIP3 H155331 1.490 8.742 11.798 -0.7146 1.4622 -0.6134 32919TIP3 H255332 1.419 8.727 11.665 1.0193 -0.5434 -1.3575 32920TIP3 OH255333 10.809 8.861 1.097 -0.2224 -0.7767 0.0036 32920TIP3 H155334 10.844 8.829 1.181 -0.1447 -0.7810 -0.0297 32920TIP3 H255335 10.724 8.899 1.119 0.5961 0.9188 0.3863 32921TIP3 OH255336 0.050 6.085 3.612 -0.0409 0.3523 -0.2705 32921TIP3 H155337 0.123 6.093 3.551 0.4191 0.5199 0.2867 32921TIP3 H255338 -0.028 6.094 3.558 0.2882 -1.6725 -1.1634 32922TIP3 OH255339 10.423 1.474 3.380 0.3861 0.2683 -0.1156 32922TIP3 H155340 10.472 1.455 3.459 0.7797 -0.7400 -0.5843 32922TIP3 H255341 10.331 1.470 3.406 0.5259 1.0734 0.5249 32923TIP3 OH255342 2.900 9.858 10.253 0.5703 0.3203 0.1455 32923TIP3 H155343 2.966 9.790 10.239 0.3318 0.3623 -1.2448 32923TIP3 H255344 2.820 9.810 10.275 0.3510 0.1243 -1.0343 32924TIP3 OH255345 11.447 7.687 9.966 0.4845 -0.0714 -0.0839 32924TIP3 H155346 11.520 7.639 10.007 -0.6437 -1.5627 0.2586 32924TIP3 H255347 11.385 7.701 10.038 0.6094 1.6323 -0.2597 32925TIP3 OH255348 1.938 4.467 12.683 0.1954 -0.3789 0.1202 32925TIP3 H155349 1.919 4.528 12.611 -0.9327 0.6607 1.2721 32925TIP3 H255350 1.858 4.416 12.694 -0.2943 0.7109 1.8185 32926TIP3 OH255351 5.022 3.486 13.229 0.2588 0.1899 0.0420 32926TIP3 H155352 4.928 3.495 13.247 0.0677 0.2716 -0.9397 32926TIP3 H255353 5.025 3.447 13.141 1.0383 -4.7454 1.9376 32927TIP3 OH255354 2.845 8.040 3.260 -0.3220 -0.1599 -0.4967 32927TIP3 H155355 2.773 8.051 3.321 0.8545 1.4180 0.6929 32927TIP3 H255356 2.808 8.062 3.175 -1.0261 1.6111 0.2350 32928TIP3 OH255357 7.823 6.829 10.910 -0.2893 0.2024 -0.6969 32928TIP3 H155358 7.885 6.900 10.893 1.1296 -0.5505 1.0169 32928TIP3 H255359 7.876 6.758 10.947 -1.9588 -1.0144 -0.4837 32929TIP3 OH255360 7.640 6.088 1.032 -0.0418 0.6047 -0.0471 32929TIP3 H155361 7.556 6.133 1.031 -1.2310 -1.2806 2.5069 32929TIP3 H255362 7.620 5.999 1.002 1.3259 0.4535 -0.5975 32930TIP3 OH255363 9.371 6.231 9.927 0.1207 0.2230 0.0034 32930TIP3 H155364 9.446 6.285 9.902 0.4708 -0.5733 -0.7320 32930TIP3 H255365 9.399 6.142 9.907 -1.2363 -0.0323 -0.8517 32931TIP3 OH255366 2.471 1.379 4.279 0.0234 0.7729 0.2831 32931TIP3 H155367 2.486 1.368 4.373 -4.0452 2.4697 1.3294 32931TIP3 H255368 2.400 1.319 4.258 0.7122 0.5811 -1.7064 32932TIP3 OH255369 7.322 10.215 9.155 -0.0699 -0.0137 -0.4030 32932TIP3 H155370 7.279 10.295 9.186 0.1928 0.6929 -1.8068 32932TIP3 H255371 7.406 10.214 9.201 -0.4254 0.0442 0.2698 32933TIP3 OH255372 2.606 6.293 9.436 -0.1744 0.2209 -0.5586 32933TIP3 H155373 2.659 6.219 9.407 -1.2696 -0.4356 -0.9438 32933TIP3 H255374 2.517 6.258 9.444 -0.2578 0.8232 1.8642 32934TIP3 OH255375 10.234 5.564 11.186 -0.7115 0.1020 -0.3187 32934TIP3 H155376 10.269 5.488 11.232 -1.5039 -0.9275 -1.3597 32934TIP3 H255377 10.312 5.615 11.160 0.0165 -1.6546 -1.7869 32935TIP3 OH255378 3.724 9.971 0.591 -0.0110 1.0752 -0.1551 32935TIP3 H155379 3.694 10.052 0.548 -0.4558 0.6450 -0.6628 32935TIP3 H255380 3.677 9.971 0.674 -1.3937 0.4665 -0.8907 32936TIP3 OH255381 4.817 3.551 2.682 0.0150 0.5768 0.3356 32936TIP3 H155382 4.809 3.639 2.720 0.0260 1.0181 -0.6473 32936TIP3 H255383 4.734 3.537 2.637 0.4934 0.6174 -0.5801 32937TIP3 OH255384 7.145 6.541 1.408 -0.2087 -0.4193 0.1218 32937TIP3 H155385 7.234 6.567 1.384 -0.5857 -0.8185 -1.8511 32937TIP3 H255386 7.157 6.459 1.457 0.5118 -0.4246 -0.0467 32938TIP3 OH255387 10.863 7.421 12.216 -0.5096 -0.3012 0.0678 32938TIP3 H155388 10.790 7.358 12.220 -1.5296 0.8985 1.4263 32938TIP3 H255389 10.823 7.501 12.183 0.8368 -0.3931 -1.9165 32939TIP3 OH255390 9.326 9.763 0.850 0.3128 0.2108 -0.6212 32939TIP3 H155391 9.384 9.821 0.900 1.9354 -1.4055 -0.5360 32939TIP3 H255392 9.355 9.773 0.759 1.6055 -1.4599 -0.4505 32940TIP3 OH255393 6.402 0.637 4.686 -0.0405 0.0482 0.1171 32940TIP3 H155394 6.321 0.634 4.636 -0.4261 -0.8158 0.7568 32940TIP3 H255395 6.471 0.639 4.620 -0.5250 -1.3699 -0.4738 32941TIP3 OH255396 6.910 0.851 11.072 -0.2931 -0.2223 -0.0111 32941TIP3 H155397 6.883 0.774 11.122 -0.1890 1.2395 2.4717 32941TIP3 H255398 7.004 0.840 11.059 -0.4690 -1.0237 -0.6720 32942TIP3 OH255399 10.321 7.647 0.296 -0.4213 0.1793 -0.2757 32942TIP3 H155400 10.375 7.680 0.367 1.2648 0.2445 -1.5244 32942TIP3 H255401 10.245 7.705 0.295 -0.0324 0.7367 0.8821 32943TIP3 OH255402 5.754 10.720 9.539 -0.6492 -0.6194 0.2578 32943TIP3 H155403 5.759 10.731 9.444 0.1314 -0.9729 0.2521 32943TIP3 H255404 5.807 10.642 9.557 -0.3491 -0.2453 1.0351 32944TIP3 OH255405 1.817 0.736 11.482 0.0118 0.4687 0.8719 32944TIP3 H155406 1.830 0.666 11.546 -0.2785 0.3030 0.7493 32944TIP3 H255407 1.884 0.720 11.415 -0.9262 -0.5174 0.1285 32945TIP3 OH255408 4.334 10.302 12.491 -0.5498 0.3192 -0.1410 32945TIP3 H155409 4.257 10.307 12.547 -0.3145 -1.2784 0.3976 32945TIP3 H255410 4.299 10.297 12.402 -1.1006 -0.4477 0.1039 32946TIP3 OH255411 10.305 4.672 4.239 -0.8031 -0.1572 -0.0124 32946TIP3 H155412 10.254 4.733 4.293 1.5198 0.7822 1.2656 32946TIP3 H255413 10.368 4.727 4.193 0.1185 -1.3971 -0.2993 32947TIP3 OH255414 6.630 1.747 10.931 0.4012 -0.4911 -0.4465 32947TIP3 H155415 6.625 1.823 10.873 0.8472 -0.5860 -0.6134 32947TIP3 H255416 6.569 1.683 10.892 -1.2141 0.3656 0.5972 32948TIP3 OH255417 2.046 10.136 0.441 0.2472 0.0762 0.2284 32948TIP3 H155418 2.125 10.138 0.387 -0.5207 -2.2542 -1.1382 32948TIP3 H255419 2.006 10.222 0.429 2.4300 1.2282 0.7890 32949TIP3 OH255420 2.861 11.285 2.823 0.2662 0.1657 0.4729 32949TIP3 H155421 2.834 11.222 2.756 1.9882 0.6157 -0.7343 32949TIP3 H255422 2.789 11.348 2.826 -1.1948 -1.4701 1.2562 32950TIP3 OH255423 2.927 3.679 12.112 0.1499 0.1559 -0.3083 32950TIP3 H155424 2.871 3.696 12.188 0.7384 1.0911 -0.0623 32950TIP3 H255425 2.968 3.595 12.131 -0.4447 -0.0833 -0.0505 32951TIP3 OH255426 3.665 0.315 1.348 0.1886 -0.3851 -0.1278 32951TIP3 H155427 3.619 0.392 1.315 -0.3830 -0.7420 -0.1890 32951TIP3 H255428 3.667 0.255 1.273 -2.2339 -1.7185 0.7526 32952TIP3 OH255429 4.118 7.721 13.405 0.3651 -0.3809 -0.7740 32952TIP3 H155430 4.180 7.755 13.469 0.7190 -0.7097 -0.9415 32952TIP3 H255431 4.032 7.732 13.447 0.1218 3.2312 -1.8559 32953TIP3 OH255432 4.970 3.441 2.383 -0.4376 0.0221 0.0166 32953TIP3 H155433 4.932 3.510 2.439 0.8750 0.2000 0.7347 32953TIP3 H255434 5.061 3.468 2.371 0.2634 -1.8450 0.7537 32954TIP3 OH255435 2.930 10.068 5.013 0.7528 -0.1452 0.2503 32954TIP3 H155436 2.974 10.039 5.093 -0.5154 -1.4590 0.4950 32954TIP3 H255437 2.855 10.118 5.043 0.4537 -0.3674 -0.1204 32955TIP3 OH255438 10.845 6.710 3.321 -0.1355 -0.0180 0.0295 32955TIP3 H155439 10.873 6.800 3.339 0.8430 -0.4246 0.6239 32955TIP3 H255440 10.821 6.710 3.228 0.2704 0.7548 -0.0797 32956TIP3 OH255441 6.797 7.962 9.952 0.1049 -0.3313 -0.6591 32956TIP3 H155442 6.881 7.925 9.980 0.1602 -1.5978 -2.3332 32956TIP3 H255443 6.815 8.000 9.866 -0.6543 1.0091 -0.2548 32957TIP3 OH255444 7.252 6.154 3.714 0.4983 0.4284 -0.2475 32957TIP3 H155445 7.165 6.131 3.748 0.5978 -2.6995 -1.7647 32957TIP3 H255446 7.239 6.167 3.620 1.6598 -0.0980 -0.4988 32958TIP3 OH255447 8.655 11.295 10.129 0.3503 0.3974 -0.3662 32958TIP3 H155448 8.739 11.294 10.084 0.3760 -2.0543 -0.3894 32958TIP3 H255449 8.620 11.383 10.113 1.8909 0.7290 -2.2384 32959TIP3 OH255450 9.694 9.307 0.859 -0.2818 -0.3729 0.0448 32959TIP3 H155451 9.717 9.221 0.823 1.3891 -0.7273 1.8320 32959TIP3 H255452 9.758 9.367 0.820 2.4665 -0.9742 3.1712 32960TIP3 OH255453 9.833 8.753 0.311 0.4879 -0.0677 -1.0226 32960TIP3 H155454 9.848 8.660 0.295 -1.2822 -0.3950 -0.9937 32960TIP3 H255455 9.768 8.755 0.381 -0.2915 1.1696 -1.7435 32961TIP3 OH255456 5.330 11.369 12.991 0.5329 -0.5191 -0.2659 32961TIP3 H155457 5.410 11.367 13.044 0.0134 -0.7417 0.5227 32961TIP3 H255458 5.329 11.456 12.953 0.8108 -0.2845 0.2516 32962TIP3 OH255459 7.056 7.511 1.949 0.3448 0.4335 0.2915 32962TIP3 H155460 7.033 7.540 1.861 0.5863 -0.2246 0.0073 32962TIP3 H255461 7.009 7.428 1.960 2.1377 -0.6728 -0.1097 32963TIP3 OH255462 8.770 6.527 0.431 0.0644 0.4314 0.3309 32963TIP3 H155463 8.863 6.521 0.408 0.1273 -0.4716 0.7733 32963TIP3 H255464 8.726 6.466 0.373 0.0639 -0.8981 1.6690 32964TIP3 OH255465 4.637 1.648 2.046 -0.3638 -0.2739 0.5404 32964TIP3 H155466 4.717 1.697 2.065 -0.3991 0.1467 -0.3609 32964TIP3 H255467 4.592 1.642 2.131 -0.5844 1.6711 0.6084 32965TIP3 OH255468 6.929 9.324 3.062 -0.3874 -0.3143 0.9449 32965TIP3 H155469 7.008 9.350 3.111 -0.0928 -0.8956 0.7870 32965TIP3 H255470 6.946 9.353 2.972 -0.5333 -0.0716 0.9945 32966TIP3 OH255471 5.797 7.616 3.827 -0.4039 0.9510 0.2743 32966TIP3 H155472 5.844 7.534 3.844 -2.2877 -0.0200 1.1292 32966TIP3 H255473 5.842 7.655 3.752 1.1330 -0.3750 0.4622 32967TIP3 OH255474 4.283 4.752 9.786 0.5800 -0.0765 -0.1134 32967TIP3 H155475 4.312 4.779 9.873 -2.1762 2.1765 0.2378 32967TIP3 H255476 4.317 4.819 9.727 0.1390 -0.0945 -0.3916 32968TIP3 OH255477 2.647 10.012 8.767 -0.1358 -0.8232 -0.0015 32968TIP3 H155478 2.629 9.929 8.723 -0.4872 0.3313 -2.1736 32968TIP3 H255479 2.574 10.069 8.742 0.7140 0.5079 0.4201 32969TIP3 OH255480 0.606 5.815 2.975 -0.1388 0.7464 -0.0488 32969TIP3 H155481 0.646 5.734 2.944 1.6404 1.5185 0.0884 32969TIP3 H255482 0.538 5.834 2.910 0.1233 -0.3101 -0.6617 32970TIP3 OH255483 4.003 7.155 9.854 0.1994 0.1095 0.1925 32970TIP3 H155484 4.002 7.250 9.867 -0.9538 0.1969 -0.4210 32970TIP3 H255485 3.944 7.140 9.780 -2.2184 -1.3461 2.2711 32971TIP3 OH255486 4.127 8.011 12.941 0.1222 1.0352 -0.2679 32971TIP3 H155487 4.190 7.979 13.005 -1.2045 0.2758 0.7121 32971TIP3 H255488 4.049 7.957 12.955 -0.2955 0.9961 -2.3674 32972TIP3 OH255489 8.205 8.602 12.434 -0.5878 -0.2697 0.3919 32972TIP3 H155490 8.206 8.607 12.339 -0.0373 0.5474 0.4210 32972TIP3 H255491 8.142 8.534 12.455 -2.3809 1.0374 -0.4992 32973TIP3 OH255492 10.056 3.257 2.653 0.3966 0.0689 -0.2216 32973TIP3 H155493 10.051 3.299 2.739 -3.7200 1.5455 -0.9302 32973TIP3 H255494 10.084 3.327 2.594 1.3684 -0.4276 -0.3610 32974TIP3 OH255495 1.833 3.461 12.334 0.4764 -0.2719 0.4106 32974TIP3 H155496 1.788 3.443 12.416 -1.2798 -0.4068 -0.5307 32974TIP3 H255497 1.813 3.553 12.315 0.1019 -0.4835 -0.2839 32975TIP3 OH255498 6.012 8.945 11.190 -0.1792 -0.2172 0.6168 32975TIP3 H155499 6.038 8.860 11.154 -0.1520 0.1107 -0.1614 32975TIP3 H255500 5.971 8.991 11.116 -2.6720 -0.5577 1.6711 32976TIP3 OH255501 4.902 11.164 2.701 -0.1200 0.8396 -0.5899 32976TIP3 H155502 4.990 11.128 2.697 -0.5417 -0.3321 0.1145 32976TIP3 H255503 4.881 11.187 2.611 1.5212 2.7793 -0.5541 32977TIP3 OH255504 4.350 1.342 9.800 -0.2613 -0.0156 0.8661 32977TIP3 H155505 4.397 1.259 9.784 -0.2724 -0.5214 3.1274 32977TIP3 H255506 4.343 1.382 9.714 0.4293 -2.0139 -0.1945 32978TIP3 OH255507 10.502 5.490 8.750 -0.3209 0.3273 0.1190 32978TIP3 H155508 10.441 5.446 8.691 -1.1878 -0.3915 1.5017 32978TIP3 H255509 10.588 5.479 8.708 -0.9584 0.2832 -1.2434 32979TIP3 OH255510 1.050 8.206 3.469 -0.2011 -0.0198 -0.9086 32979TIP3 H155511 0.984 8.188 3.402 -1.2845 2.3007 -0.5644 32979TIP3 H255512 1.129 8.162 3.437 -1.1339 -0.4199 -2.8201 32980TIP3 OH255513 11.529 3.491 10.569 -0.1762 0.5116 -0.2075 32980TIP3 H155514 11.576 3.451 10.642 0.9076 0.5704 -0.8445 32980TIP3 H255515 11.532 3.585 10.588 -0.4588 0.4808 -0.0070 32981TIP3 OH255516 0.038 4.138 9.322 0.2790 0.8699 0.3199 32981TIP3 H155517 0.001 4.164 9.237 0.7079 -0.0658 -0.1644 32981TIP3 H255518 0.105 4.204 9.340 1.3415 0.1538 -0.8775 32982TIP3 OH255519 0.917 7.733 3.450 0.5645 -0.1433 0.1068 32982TIP3 H155520 0.986 7.716 3.386 1.8513 2.2746 0.7342 32982TIP3 H255521 0.857 7.792 3.404 -0.5314 -1.3482 -0.0576 32983TIP3 OH255522 2.546 7.699 1.282 0.2738 -0.1922 -0.4126 32983TIP3 H155523 2.520 7.791 1.287 1.9665 0.4222 -1.7674 32983TIP3 H255524 2.624 7.700 1.226 0.5178 -2.4206 -0.1761 32984TIP3 OH255525 6.050 3.706 0.271 0.0311 -0.4426 -0.5358 32984TIP3 H155526 6.034 3.671 0.359 0.8433 1.9605 0.6948 32984TIP3 H255527 6.141 3.738 0.275 -0.6413 1.8009 -1.4033 32985TIP3 OH255528 4.268 7.388 4.237 -0.3243 -0.0946 -0.0809 32985TIP3 H155529 4.241 7.343 4.157 0.7077 -1.6959 0.4069 32985TIP3 H255530 4.287 7.478 4.209 1.9293 -1.0859 -2.0963 32986TIP3 OH255531 10.817 9.022 1.538 0.1121 -0.8555 -0.2317 32986TIP3 H155532 10.830 9.112 1.568 1.9977 -0.6212 -1.5319 32986TIP3 H255533 10.898 8.976 1.562 -0.5977 -2.0716 -0.0616 32987TIP3 OH255534 1.541 8.449 0.073 -0.3000 -0.1073 -0.1616 32987TIP3 H155535 1.515 8.464 -0.018 -2.3334 -0.5331 0.3078 32987TIP3 H255536 1.582 8.362 0.072 -0.2881 -0.1000 -0.6639 32988TIP3 OH255537 3.275 4.656 3.195 -0.2849 -0.5651 -0.6903 32988TIP3 H155538 3.222 4.691 3.266 1.5418 0.8833 0.0125 32988TIP3 H255539 3.360 4.699 3.203 1.0050 -2.6789 -1.8578 32989TIP3 OH255540 2.582 7.552 3.734 -0.7050 -0.1645 0.3754 32989TIP3 H155541 2.669 7.519 3.713 -0.0289 2.1161 -0.6360 32989TIP3 H255542 2.591 7.594 3.819 -0.9992 -0.5322 0.5913 32990TIP3 OH255543 6.218 10.458 2.304 0.0295 -0.2931 -0.0147 32990TIP3 H155544 6.185 10.541 2.339 2.5350 0.2159 1.3735 32990TIP3 H255545 6.164 10.391 2.347 -0.6634 0.5457 0.4594 32991TIP3 OH255546 3.923 9.271 1.629 0.1490 0.4411 -0.2448 32991TIP3 H155547 3.843 9.255 1.578 0.0907 0.7566 -0.2562 32991TIP3 H255548 3.941 9.364 1.616 1.6613 -0.0288 -1.8834 32992TIP3 OH255549 2.072 5.362 13.002 0.3417 -0.1907 0.2540 32992TIP3 H155550 2.166 5.351 12.993 0.2311 -0.3872 -0.7529 32992TIP3 H255551 2.037 5.272 12.998 0.1341 -0.1590 1.0611 32993TIP3 OH255552 9.475 3.605 0.985 0.1528 0.5492 0.0943 32993TIP3 H155553 9.567 3.594 1.007 1.1225 1.4837 -3.0518 32993TIP3 H255554 9.474 3.620 0.891 -3.2841 0.0960 -0.0758 32994TIP3 OH255555 8.192 2.959 0.819 -0.0738 -0.2148 0.1245 32994TIP3 H155556 8.222 3.009 0.895 1.8598 -0.8601 -0.1685 32994TIP3 H255557 8.173 3.025 0.753 0.4662 0.2411 0.4153 32995TIP3 OH255558 4.507 3.687 11.652 -0.1490 0.0899 0.6957 32995TIP3 H155559 4.578 3.750 11.660 -1.2842 1.4681 0.4532 32995TIP3 H255560 4.438 3.735 11.606 0.6215 -2.7214 -4.0557 32996TIP3 OH255561 4.020 2.345 1.052 0.1568 -0.3297 -0.3947 32996TIP3 H155562 4.077 2.355 0.976 -0.1426 -0.6782 -0.6762 32996TIP3 H255563 3.985 2.256 1.043 -1.0411 0.1499 -0.6637 32997TIP3 OH255564 9.658 1.932 3.964 0.1402 -0.1878 0.2665 32997TIP3 H155565 9.719 1.995 3.924 -0.5334 -0.7126 -1.6806 32997TIP3 H255566 9.574 1.978 3.966 0.2425 0.0016 1.6080 32998TIP3 OH255567 4.960 5.677 1.655 -0.1548 -0.0593 0.0621 32998TIP3 H155568 4.960 5.693 1.749 -1.5098 0.3777 0.0110 32998TIP3 H255569 4.897 5.606 1.642 -1.0298 0.8161 -0.6356 32999TIP3 OH255570 1.565 1.657 9.097 0.1736 0.0388 -0.2318 32999TIP3 H155571 1.522 1.606 9.165 0.3297 0.2867 0.0534 32999TIP3 H255572 1.627 1.597 9.056 0.7725 0.1535 0.4847 33000TIP3 OH255573 6.790 1.545 10.991 -0.1941 -0.0457 -0.4007 33000TIP3 H155574 6.734 1.619 10.966 -0.1896 0.3461 0.6604 33000TIP3 H255575 6.770 1.531 11.084 1.5818 0.2404 0.0700 33001TIP3 OH255576 7.039 3.506 1.644 0.4698 -0.2224 -0.5613 33001TIP3 H155577 7.029 3.601 1.639 -1.2143 -0.3626 -0.6400 33001TIP3 H255578 7.129 3.492 1.672 0.6757 1.3997 -0.3329 33002TIP3 OH255579 10.369 5.401 3.710 -0.0515 0.1812 0.0607 33002TIP3 H155580 10.326 5.433 3.630 0.1939 -0.5715 -0.3816 33002TIP3 H255581 10.393 5.311 3.690 -0.5041 -0.2082 1.1971 33003TIP3 OH255582 2.140 4.729 1.677 0.2672 -0.4117 -0.0049 33003TIP3 H155583 2.119 4.697 1.589 -2.6003 0.6493 0.1663 33003TIP3 H255584 2.152 4.823 1.665 -0.6870 -0.1727 0.7573 33004TIP3 OH255585 3.934 4.163 3.536 0.4810 -1.1112 0.0684 33004TIP3 H155586 3.973 4.133 3.454 -0.5420 -1.0319 -0.4709 33004TIP3 H255587 3.861 4.219 3.508 0.6888 -0.3286 1.0425 33005TIP3 OH255588 6.467 4.743 13.395 0.1940 0.4615 0.3158 33005TIP3 H155589 6.495 4.767 13.484 0.8581 -0.3278 0.3297 33005TIP3 H255590 6.537 4.687 13.362 -0.2540 0.3978 -0.5550 33006TIP3 OH255591 2.391 7.747 2.168 0.2025 -0.2872 0.2377 33006TIP3 H155592 2.380 7.780 2.257 0.9765 0.1688 0.1747 33006TIP3 H255593 2.471 7.789 2.137 1.5232 -2.5475 0.3129 33007TIP3 OH255594 9.982 3.978 9.137 0.4098 -0.4120 -0.4303 33007TIP3 H155595 9.974 4.020 9.223 2.5416 0.4918 -0.6236 33007TIP3 H255596 10.074 3.954 9.130 0.2499 -0.6306 -2.4015 33008TIP3 OH255597 6.639 2.902 3.402 0.4038 0.1163 0.0827 33008TIP3 H155598 6.705 2.883 3.468 -1.6702 -0.5125 2.0833 33008TIP3 H255599 6.573 2.833 3.413 -2.5079 2.8158 0.8750 33009TIP3 OH255600 8.484 0.558 11.654 0.6911 -0.1116 0.2145 33009TIP3 H155601 8.516 0.646 11.631 -1.7881 0.9895 0.5791 33009TIP3 H255602 8.394 0.573 11.683 0.5273 -2.6833 1.2791 33010TIP3 OH255603 8.812 7.251 0.449 -0.5965 -0.1931 0.0206 33010TIP3 H155604 8.730 7.301 0.450 0.2857 1.3023 0.5289 33010TIP3 H255605 8.857 7.282 0.370 -0.5626 -1.1218 -0.3382 33011TIP3 OH255606 7.219 7.697 9.313 0.4732 0.2492 -0.7842 33011TIP3 H155607 7.181 7.624 9.264 1.2001 -0.8549 0.2396 33011TIP3 H255608 7.221 7.666 9.403 2.2466 0.9122 -0.5665 33012TIP3 OH255609 0.523 9.922 3.296 0.2420 -0.0634 0.4158 33012TIP3 H155610 0.558 9.972 3.370 1.9591 -0.7853 0.1393 33012TIP3 H255611 0.552 9.970 3.219 -0.0444 -0.2495 0.1933 33013TIP3 OH255612 0.857 7.210 1.595 0.2977 -0.0321 0.1550 33013TIP3 H155613 0.852 7.144 1.665 -1.3826 0.8182 0.8980 33013TIP3 H255614 0.792 7.276 1.620 0.9939 1.2471 -1.2591 33014TIP3 OH255615 4.556 6.026 3.934 -0.4137 -0.0717 0.4230 33014TIP3 H155616 4.491 5.979 3.882 -0.0372 -0.3952 0.2389 33014TIP3 H255617 4.508 6.100 3.972 -0.8785 -0.2904 0.2651 33015TIP3 OH255618 2.705 6.510 0.057 0.2700 0.3031 0.5131 33015TIP3 H155619 2.618 6.470 0.054 -0.0948 1.0576 0.7478 33015TIP3 H255620 2.748 6.470 0.132 -0.7035 1.5663 1.7755 33016TIP3 OH255621 10.245 0.734 9.696 0.0028 -0.2520 0.3827 33016TIP3 H155622 10.228 0.651 9.653 0.7487 0.1647 -0.7628 33016TIP3 H255623 10.161 0.760 9.734 -0.9403 -0.1602 -1.6789 33017TIP3 OH255624 1.088 6.085 0.810 0.4972 -0.2958 -0.5901 33017TIP3 H155625 1.117 6.120 0.726 2.2056 1.3291 0.5825 33017TIP3 H255626 0.996 6.109 0.817 0.4734 -0.0195 -1.7601 33018TIP3 OH255627 4.157 9.393 11.322 0.1983 0.1312 -0.0028 33018TIP3 H155628 4.176 9.398 11.229 -0.3094 1.7757 -0.0378 33018TIP3 H255629 4.062 9.390 11.328 0.2274 -0.0255 0.4728 33019TIP3 OH255630 10.202 0.455 9.310 -0.5237 -0.2624 0.0806 33019TIP3 H155631 10.233 0.472 9.399 -0.4696 1.3028 -0.2003 33019TIP3 H255632 10.244 0.373 9.285 0.5734 -0.0138 0.9922 33020TIP3 OH255633 6.759 10.398 13.470 0.0134 -0.3046 0.1430 33020TIP3 H155634 6.783 10.361 13.555 1.2340 -0.0414 -0.0561 33020TIP3 H255635 6.840 10.440 13.439 -0.8294 0.9206 -0.4709 33021TIP3 OH255636 2.974 5.961 9.666 -0.3396 -0.1732 -0.3939 33021TIP3 H155637 2.939 6.006 9.590 -2.2982 0.5448 0.8609 33021TIP3 H255638 3.006 5.878 9.632 -2.1278 -0.3208 -1.8687 33022TIP3 OH255639 3.593 8.384 0.557 0.1813 0.7346 0.3506 33022TIP3 H155640 3.608 8.473 0.527 -1.9038 1.9277 2.4608 33022TIP3 H255641 3.501 8.384 0.585 -0.0873 -2.2974 -0.2273 33023TIP3 OH255642 9.646 6.360 12.991 0.0269 0.1180 -0.0774 33023TIP3 H155643 9.714 6.301 12.958 0.2094 1.0359 -1.4639 33023TIP3 H255644 9.647 6.434 12.929 -2.0160 0.3038 0.0417 33024TIP3 OH255645 5.749 9.952 10.026 0.5663 0.1452 -0.6937 33024TIP3 H155646 5.787 9.888 10.085 2.3037 2.1283 0.4746 33024TIP3 H255647 5.657 9.926 10.019 0.5108 -0.7665 2.0975 33025TIP3 OH255648 1.471 2.760 13.426 1.0678 0.6241 0.6729 33025TIP3 H155649 1.508 2.848 13.433 0.6030 0.8239 0.6963 33025TIP3 H255650 1.442 2.739 13.515 0.9568 0.5471 0.6178 33026TIP3 OH255651 10.705 7.302 3.208 -0.1705 0.3738 0.0174 33026TIP3 H155652 10.626 7.261 3.244 -0.9657 1.0918 -0.8639 33026TIP3 H255653 10.690 7.305 3.114 1.4344 -0.5265 -0.3026 33027TIP3 OH255654 8.390 8.712 3.215 -0.3770 0.0729 -0.9668 33027TIP3 H155655 8.311 8.741 3.262 0.1202 -0.1744 0.0530 33027TIP3 H255656 8.401 8.620 3.240 0.7827 0.3699 -0.2615 33028TIP3 OH255657 4.459 8.811 0.947 0.3976 0.0443 0.1079 33028TIP3 H155658 4.385 8.868 0.927 -0.4428 -1.4698 -1.4332 33028TIP3 H255659 4.423 8.745 1.006 0.7065 -0.2425 -0.0164 33029TIP3 OH255660 2.373 7.951 3.370 0.2521 0.0889 0.0281 33029TIP3 H155661 2.409 7.923 3.455 1.0960 -1.7684 -0.8798 33029TIP3 H255662 2.450 7.965 3.315 -0.2900 1.1960 -0.4814 33030TIP3 OH255663 6.711 3.730 10.047 0.0086 -0.3879 0.6190 33030TIP3 H155664 6.683 3.723 10.139 1.3383 -1.4252 0.9729 33030TIP3 H255665 6.793 3.778 10.051 0.2399 -0.7295 -0.0105 33031TIP3 OH255666 9.291 8.934 2.262 0.1267 0.7090 0.2771 33031TIP3 H155667 9.227 9.004 2.275 -0.5768 0.3548 -1.1314 33031TIP3 H255668 9.335 8.926 2.347 -0.3886 2.2444 0.7190 33032TIP3 OH255669 10.024 4.409 10.305 0.1666 -0.1026 -0.1902 33032TIP3 H155670 9.949 4.455 10.342 0.3496 1.1227 -1.2665 33032TIP3 H255671 10.011 4.414 10.210 1.8096 0.4994 -0.4071 33033TIP3 OH255672 1.614 6.871 3.928 0.0200 -0.0745 0.2672 33033TIP3 H155673 1.621 6.959 3.891 -0.3092 -0.2375 -0.2034 33033TIP3 H255674 1.573 6.884 4.013 1.8902 0.4338 1.1450 33034TIP3 OH255675 11.397 11.583 12.280 -0.5493 0.1380 0.7836 33034TIP3 H155676 11.426 11.674 12.269 -0.7695 -0.0507 -1.8498 33034TIP3 H255677 11.463 11.531 12.234 -1.3828 -0.8792 0.7006 33035TIP3 OH255678 0.184 8.028 3.856 0.4697 -0.1099 0.1725 33035TIP3 H155679 0.099 8.019 3.813 -0.7043 -0.1337 2.3832 33035TIP3 H255680 0.173 8.101 3.917 3.2602 2.5906 -2.1803 33036TIP3 OH255681 0.643 8.435 0.965 -0.6316 0.2197 0.0184 33036TIP3 H155682 0.678 8.524 0.959 1.4703 -0.5439 0.0200 33036TIP3 H255683 0.630 8.408 0.874 -1.0692 0.4434 0.0121 33037TIP3 OH255684 2.013 4.200 0.640 -0.0306 -0.5182 0.8535 33037TIP3 H155685 2.083 4.192 0.574 2.3613 0.8575 3.0260 33037TIP3 H255686 1.953 4.265 0.604 0.2423 -1.0993 -0.7215 33038TIP3 OH255687 1.401 2.170 0.228 -0.1999 -0.1518 -0.5218 33038TIP3 H155688 1.436 2.258 0.243 -0.7980 -0.0075 0.1112 33038TIP3 H255689 1.399 2.131 0.316 -0.6307 -0.5318 -0.7000 33039TIP3 OH255690 8.290 9.671 0.770 -0.2046 0.0785 0.4583 33039TIP3 H155691 8.323 9.660 0.681 -0.9546 -0.3209 0.2184 33039TIP3 H255692 8.317 9.591 0.815 -1.4131 -0.5806 0.0667 33040TIP3 OH255693 5.106 4.760 13.187 -0.4859 0.7108 0.1709 33040TIP3 H155694 5.177 4.696 13.190 -0.0936 1.1722 0.7843 33040TIP3 H255695 5.040 4.719 13.131 -0.1044 -0.0918 0.2949 33041TIP3 OH255696 3.788 10.237 2.194 0.1984 0.1666 -0.2088 33041TIP3 H155697 3.846 10.286 2.136 1.2663 -0.2888 0.4404 33041TIP3 H255698 3.791 10.284 2.277 -0.4617 0.2034 -0.2005 33042TIP3 OH255699 6.140 4.365 2.938 0.0318 -0.4227 -0.1281 33042TIP3 H155700 6.113 4.321 2.857 -0.3195 0.8964 -0.7454 33042TIP3 H255701 6.220 4.412 2.914 0.8617 -1.3380 0.7399 33043TIP3 OH255702 3.866 11.160 3.231 -0.0031 -0.4231 0.0527 33043TIP3 H155703 3.905 11.172 3.318 -1.6916 -0.7831 0.9030 33043TIP3 H255704 3.774 11.140 3.249 -0.3887 -0.4870 -1.8336 33044TIP3 OH255705 6.566 4.873 4.179 0.7528 0.1334 0.1647 33044TIP3 H155706 6.622 4.804 4.214 0.4027 0.9051 2.4218 33044TIP3 H255707 6.482 4.859 4.223 -0.4346 -0.1143 -2.0520 33045TIP3 OH255708 4.228 6.230 9.325 -0.2174 -1.0117 -0.3489 33045TIP3 H155709 4.261 6.141 9.320 0.3704 -0.7570 -1.6197 33045TIP3 H255710 4.170 6.238 9.250 -0.2762 -0.3385 -0.2402 33046TIP3 OH255711 4.932 10.079 12.080 -0.0481 -0.0011 0.1189 33046TIP3 H155712 4.878 10.156 12.058 0.4007 0.2468 -0.1227 33046TIP3 H255713 4.886 10.038 12.153 -1.1443 -0.3829 -0.7328 33047TIP3 OH255714 2.071 6.029 12.349 0.5013 0.0866 -0.1539 33047TIP3 H155715 2.093 6.060 12.261 0.2664 -0.8959 -0.5688 33047TIP3 H255716 2.017 6.099 12.387 -1.4531 -0.5315 -1.6872 33048TIP3 OH255717 11.594 10.167 10.612 -0.5964 -0.7000 0.1685 33048TIP3 H155718 11.689 10.157 10.606 -0.3260 0.6171 1.6392 33048TIP3 H255719 11.582 10.252 10.654 -2.4293 -0.9258 0.1521 33049TIP3 OH255720 7.655 3.705 1.927 -0.1043 -0.1754 -1.0061 33049TIP3 H155721 7.568 3.738 1.906 -0.0832 0.6715 0.1232 33049TIP3 H255722 7.651 3.611 1.908 -2.4160 -0.8927 2.2575 33050TIP3 OH255723 5.092 11.036 0.316 0.2457 0.1999 0.2322 33050TIP3 H155724 5.170 10.979 0.317 -0.7715 -1.2437 0.3034 33050TIP3 H255725 5.123 11.117 0.277 1.1843 -1.2605 -2.3485 33051TIP3 OH255726 8.385 7.862 3.335 0.0051 0.7459 -0.0538 33051TIP3 H155727 8.452 7.831 3.396 0.8217 -0.2511 -1.4276 33051TIP3 H255728 8.434 7.892 3.259 -1.0909 -0.1408 -1.1423 33052TIP3 OH255729 6.642 5.247 11.691 0.2805 -0.2771 -0.2646 33052TIP3 H155730 6.627 5.200 11.609 -0.4991 0.3134 -0.4656 33052TIP3 H255731 6.598 5.195 11.758 -1.0120 0.4116 -0.5603 33053TIP3 OH255732 8.955 8.760 10.283 0.8389 -0.2571 -0.4751 33053TIP3 H155733 8.974 8.853 10.293 2.3100 -0.4152 -1.4262 33053TIP3 H255734 9.041 8.719 10.275 0.2549 -1.1161 -4.6554 33054TIP3 OH255735 4.638 8.890 3.818 -0.1060 0.3824 -0.0786 33054TIP3 H155736 4.571 8.825 3.839 -1.5633 1.3936 -1.3871 33054TIP3 H255737 4.619 8.963 3.877 1.8475 -0.4990 1.7585 33055TIP3 OH255738 3.926 3.763 1.764 -0.2147 -0.4726 0.8322 33055TIP3 H155739 3.835 3.750 1.789 -0.3889 -1.8546 -0.3940 33055TIP3 H255740 3.926 3.847 1.718 -1.0618 -0.8469 0.0976 33056TIP3 OH255741 7.053 5.063 4.473 -0.7358 0.4020 -0.0123 33056TIP3 H155742 7.009 5.128 4.527 0.9023 1.7662 -0.2177 33056TIP3 H255743 7.135 5.044 4.519 -1.8127 -2.8124 0.8791 33057TIP3 OH255744 3.742 4.726 1.613 0.4571 -0.8412 0.0401 33057TIP3 H155745 3.672 4.714 1.549 -0.6436 0.2185 0.9695 33057TIP3 H255746 3.812 4.769 1.565 -0.7861 0.9980 -0.2807 33058TIP3 OH255747 0.894 0.479 0.782 -0.3073 -0.7138 -0.2859 33058TIP3 H155748 0.850 0.479 0.696 -2.7111 -1.3523 0.8598 33058TIP3 H255749 0.900 0.572 0.805 -1.5666 -0.6172 -0.2645 33059TIP3 OH255750 2.619 9.570 1.408 0.8095 0.1171 0.2355 33059TIP3 H155751 2.532 9.611 1.412 0.5691 -0.4760 1.4749 33059TIP3 H255752 2.679 9.644 1.405 0.2792 0.5368 -0.6816 33060TIP3 OH255753 5.806 7.989 2.583 -0.2464 0.4603 -0.0761 33060TIP3 H155754 5.744 7.916 2.595 -0.0575 0.5243 1.4147 33060TIP3 H255755 5.852 7.996 2.667 0.9973 1.1534 -0.7869 33061TIP3 OH255756 0.499 0.142 0.220 0.4167 0.2982 0.2315 33061TIP3 H155757 0.589 0.158 0.250 0.5399 -0.2235 0.1338 33061TIP3 H255758 0.483 0.050 0.238 0.4015 0.0339 -1.0789 33062TIP3 OH255759 7.813 4.637 10.796 0.2931 -0.1657 0.0057 33062TIP3 H155760 7.736 4.587 10.770 0.1273 -0.4692 1.0501 33062TIP3 H255761 7.877 4.621 10.726 -0.4931 -0.0964 -0.7499 33063TIP3 OH255762 4.899 3.685 2.457 -0.0606 0.3549 -0.0056 33063TIP3 H155763 4.880 3.692 2.551 1.0724 -0.6775 0.3175 33063TIP3 H255764 4.815 3.703 2.415 -0.5223 1.1261 1.1881 33064TIP3 OH255765 3.573 10.019 3.198 -0.5772 -0.6082 -0.0954 33064TIP3 H155766 3.624 10.036 3.278 -0.3242 -0.4724 -0.2844 33064TIP3 H255767 3.618 10.068 3.130 0.5626 -2.5568 -0.8104 33065TIP3 OH255768 3.730 6.938 4.735 0.3196 -0.2770 0.0587 33065TIP3 H155769 3.732 6.852 4.692 2.4007 -0.4423 0.3604 33065TIP3 H255770 3.711 6.919 4.826 -2.1783 -0.0963 -0.3547 33066TIP3 OH255771 7.204 8.544 1.181 0.6580 -0.1482 0.5486 33066TIP3 H155772 7.191 8.620 1.238 -0.3327 0.7088 -0.7675 33066TIP3 H255773 7.296 8.520 1.195 0.2099 -0.6418 3.2518 33067TIP3 OH255774 6.629 11.415 1.128 0.1139 0.2535 0.0018 33067TIP3 H155775 6.562 11.373 1.182 1.8815 -1.5378 0.9370 33067TIP3 H255776 6.583 11.487 1.084 -2.0034 0.1266 1.8400 33068TIP3 OH255777 6.247 0.165 2.490 0.0487 -0.2672 -0.1550 33068TIP3 H155778 6.288 0.202 2.569 -0.7800 1.5925 -0.5326 33068TIP3 H255779 6.153 0.169 2.509 -0.1265 -0.3948 -0.9884 33069TIP3 OH255780 8.922 6.411 13.142 0.3357 -0.0542 -0.0389 33069TIP3 H155781 8.975 6.430 13.064 -0.4708 1.7614 -0.1867 33069TIP3 H255782 8.832 6.412 13.110 -0.0099 0.7383 0.9068 33070TIP3 OH255783 3.713 7.234 2.381 0.3698 0.4483 -0.1603 33070TIP3 H155784 3.809 7.240 2.389 0.4359 -0.6125 -0.0363 33070TIP3 H255785 3.688 7.315 2.336 1.2603 1.0150 0.3306 33071TIP3 OH255786 4.578 7.687 9.286 0.1355 0.2159 -0.1479 33071TIP3 H155787 4.493 7.643 9.276 0.4837 -0.1307 -1.9110 33071TIP3 H255788 4.640 7.615 9.302 0.2089 0.4055 0.4460 33072TIP3 OH255789 7.060 4.290 2.723 1.0587 -0.3283 0.1435 33072TIP3 H155790 7.031 4.200 2.711 1.5631 -0.3645 -0.9064 33072TIP3 H255791 7.021 4.317 2.806 -1.7061 -0.5154 -0.9533 33073TIP3 OH255792 6.734 11.449 4.006 0.0012 -0.2146 -0.3500 33073TIP3 H155793 6.761 11.521 3.949 -0.9015 0.2611 -0.2003 33073TIP3 H255794 6.642 11.434 3.983 -0.8650 0.9677 1.9262 33074TIP3 OH255795 6.243 0.990 11.846 0.8598 0.1483 -0.0349 33074TIP3 H155796 6.205 1.076 11.826 -0.9944 -1.0633 -2.2007 33074TIP3 H255797 6.274 0.957 11.762 0.6645 -1.7034 0.5749 33075TIP3 OH255798 10.029 5.042 9.286 0.3783 0.3793 -0.3382 33075TIP3 H155799 9.993 5.122 9.325 1.2374 0.2904 0.6884 33075TIP3 H255800 10.103 5.019 9.342 3.3851 1.6455 -3.4742 33076TIP3 OH255801 6.416 10.142 13.173 -0.4503 0.2611 -0.3308 33076TIP3 H155802 6.440 10.060 13.131 0.9753 -0.8011 2.3362 33076TIP3 H255803 6.322 10.135 13.189 -0.4761 -0.5066 -0.7994 33077TIP3 OH255804 5.884 7.808 5.023 0.3899 -0.1932 -0.2088 33077TIP3 H155805 5.961 7.864 5.015 1.2911 -0.9766 2.0445 33077TIP3 H255806 5.892 7.744 4.952 0.5840 1.0947 -1.3661 33078TIP3 OH255807 10.530 8.721 3.779 0.4659 0.2856 -0.1238 33078TIP3 H155808 10.502 8.672 3.857 0.5236 0.6219 0.1107 33078TIP3 H255809 10.530 8.656 3.709 2.6647 -0.5773 0.6085 33079TIP3 OH255810 9.475 9.733 11.751 -0.0738 -0.5424 -0.3875 33079TIP3 H155811 9.452 9.719 11.659 -2.0338 0.2771 -0.0749 33079TIP3 H255812 9.524 9.655 11.776 0.7945 -0.6393 -2.1831 33080TIP3 OH255813 1.072 1.428 1.272 -0.5244 -0.0100 0.0748 33080TIP3 H155814 1.035 1.447 1.186 0.6842 1.0929 -0.2390 33080TIP3 H255815 1.091 1.514 1.310 0.9914 -0.4926 0.5013 33081TIP3 OH255816 8.621 0.955 3.428 0.1967 -0.1448 -0.3473 33081TIP3 H155817 8.667 0.930 3.348 3.2050 -0.4724 1.3154 33081TIP3 H255818 8.691 0.972 3.491 -2.0145 0.8027 2.0314 33082TIP3 OH255819 1.583 8.248 1.105 -0.0807 0.0298 0.7053 33082TIP3 H155820 1.551 8.303 1.176 -0.1142 -0.2580 0.9149 33082TIP3 H255821 1.514 8.184 1.091 0.6113 -0.9142 1.5065 33083TIP3 OH255822 9.887 11.296 12.194 0.7818 -0.1886 -0.7405 33083TIP3 H155823 9.980 11.275 12.191 0.5591 -1.1555 -1.2361 33083TIP3 H255824 9.877 11.369 12.132 1.1867 -0.1991 -0.8171 33084TIP3 OH255825 4.929 0.090 3.332 -0.4318 0.4288 -0.0018 33084TIP3 H155826 4.893 0.169 3.292 -0.3391 0.3009 -0.3434 33084TIP3 H255827 4.861 0.060 3.392 -0.9478 0.1282 -0.7248 33085TIP3 OH255828 6.798 7.785 3.692 0.1456 -0.2600 0.4015 33085TIP3 H155829 6.849 7.837 3.630 -1.8273 1.0334 -0.2305 33085TIP3 H255830 6.802 7.834 3.774 0.6389 -0.6314 0.6042 33086TIP3 OH255831 7.751 5.855 11.709 0.3362 0.0660 -0.1274 33086TIP3 H155832 7.704 5.932 11.676 0.4276 -0.5185 -1.7155 33086TIP3 H255833 7.711 5.782 11.662 1.9872 -0.5665 -0.6082 33087TIP3 OH255834 8.588 3.076 3.812 -0.2149 0.0834 -0.0219 33087TIP3 H155835 8.537 3.030 3.879 -2.5846 1.8875 -0.4206 33087TIP3 H255836 8.525 3.091 3.741 2.0323 -1.1478 -2.4177 33088TIP3 OH255837 11.312 7.210 10.394 0.0923 0.1070 0.0837 33088TIP3 H155838 11.389 7.162 10.426 0.6451 1.0721 0.2186 33088TIP3 H255839 11.328 7.301 10.419 -0.1132 0.6719 -1.6940 33089TIP3 OH255840 1.796 11.379 12.649 -0.0102 0.3049 0.4324 33089TIP3 H155841 1.764 11.304 12.598 -0.7784 1.2516 -0.5273 33089TIP3 H255842 1.731 11.389 12.719 -0.2252 0.4093 0.2228 33090TIP3 OH255843 0.271 3.262 0.424 0.2364 0.2674 0.1044 33090TIP3 H155844 0.181 3.261 0.458 -0.1316 -1.1688 -0.8040 33090TIP3 H255845 0.264 3.222 0.338 1.9493 -1.1461 0.5610 33091TIP3 OH255846 1.659 7.622 2.181 -0.2510 0.2530 0.4429 33091TIP3 H155847 1.739 7.603 2.230 -1.3226 -2.2803 1.3832 33091TIP3 H255848 1.690 7.657 2.097 1.6999 2.0958 1.8175 33092TIP3 OH255849 3.043 9.672 10.529 0.0393 0.0228 0.5527 33092TIP3 H155850 3.072 9.614 10.600 3.1224 1.7150 0.8298 33092TIP3 H255851 3.061 9.623 10.449 -1.8773 -1.2114 0.8023 33093TIP3 OH255852 6.553 7.519 2.680 -0.0501 -0.2907 -0.4199 33093TIP3 H155853 6.498 7.504 2.603 1.0038 -0.2051 -1.2118 33093TIP3 H255854 6.568 7.613 2.681 -0.8977 -0.1467 0.5049 33094TIP3 OH255855 10.449 1.157 10.923 -0.3485 -1.0282 0.1490 33094TIP3 H155856 10.540 1.132 10.908 -0.3222 -0.4500 -0.6934 33094TIP3 H255857 10.446 1.251 10.904 -1.4287 -1.3296 -1.4106 33095TIP3 OH255858 0.257 10.435 1.835 -0.0652 -0.4337 -0.7201 33095TIP3 H155859 0.198 10.508 1.852 -0.0432 -0.9472 1.9507 33095TIP3 H255860 0.329 10.473 1.785 -1.2081 0.8151 -1.4873 33096TIP3 OH255861 5.761 4.783 4.074 0.3567 -0.3440 0.3524 33096TIP3 H155862 5.757 4.868 4.031 1.1556 -0.9791 -1.0691 33096TIP3 H255863 5.818 4.797 4.149 0.6237 0.3452 0.0331 33097TIP3 OH255864 7.572 10.195 10.421 0.6016 -0.2150 0.1109 33097TIP3 H155865 7.510 10.201 10.494 -0.5170 1.5175 -0.8826 33097TIP3 H255866 7.658 10.196 10.462 0.0480 1.9779 1.4227 33098TIP3 OH255867 2.733 5.311 4.656 -0.5995 0.4402 -0.1182 33098TIP3 H155868 2.666 5.356 4.604 0.4558 1.0602 -1.0125 33098TIP3 H255869 2.685 5.262 4.721 -1.9063 1.0996 -0.5529 33099TIP3 OH255870 1.489 2.700 0.888 0.7686 0.8254 -0.3733 33099TIP3 H155871 1.480 2.751 0.969 1.0674 1.3781 -0.6886 33099TIP3 H255872 1.488 2.765 0.818 1.2140 0.4060 -0.7751 33100TIP3 OH255873 5.857 2.821 10.678 -0.0586 0.5572 -0.1423 33100TIP3 H155874 5.835 2.727 10.677 0.8303 0.3422 -0.2554 33100TIP3 H255875 5.794 2.859 10.739 -1.3401 0.1315 -1.1533 33101TIP3 OH255876 6.967 0.286 3.112 0.4179 -0.7300 -0.3588 33101TIP3 H155877 7.004 0.249 3.192 0.2556 -0.0676 0.0309 33101TIP3 H255878 6.900 0.346 3.142 0.7389 -0.0465 -0.9768 33102TIP3 OH255879 2.486 2.125 2.407 -0.0052 -0.8396 -0.0170 33102TIP3 H155880 2.404 2.169 2.429 1.0420 0.4680 1.4566 33102TIP3 H255881 2.505 2.154 2.317 0.2907 1.2158 0.6577 33103TIP3 OH255882 5.652 7.953 13.221 0.4512 -0.3757 0.9436 33103TIP3 H155883 5.661 7.868 13.178 0.9119 -0.2414 0.7672 33103TIP3 H255884 5.633 8.014 13.149 2.8560 0.1405 0.6496 33104TIP3 OH255885 1.382 2.133 4.275 -0.1432 -0.3863 -0.3819 33104TIP3 H155886 1.444 2.111 4.205 -1.6951 0.3610 -2.0630 33104TIP3 H255887 1.382 2.228 4.277 -1.5229 -0.3592 -0.7225 33105TIP3 OH255888 8.808 9.601 2.871 -0.2836 0.0071 -0.2650 33105TIP3 H155889 8.883 9.653 2.903 0.8802 -1.0206 -1.2215 33105TIP3 H255890 8.791 9.637 2.784 -0.6128 -0.0640 -0.2280 33106TIP3 OH255891 5.908 11.034 11.978 -0.0646 0.5579 -0.2951 33106TIP3 H155892 5.911 11.105 11.914 -1.8171 -0.1872 -1.2627 33106TIP3 H255893 5.863 10.963 11.933 0.7179 -0.8249 1.0126 33107TIP3 OH255894 3.466 0.470 2.576 0.1680 0.1618 0.3942 33107TIP3 H155895 3.392 0.414 2.600 0.2100 0.8155 2.2210 33107TIP3 H255896 3.501 0.500 2.660 -0.2689 3.4731 -0.4819 33108TIP3 OH255897 2.555 0.336 11.276 -0.1908 0.0231 -0.6444 33108TIP3 H155898 2.535 0.397 11.205 0.3900 0.0970 -0.7473 33108TIP3 H255899 2.595 0.390 11.344 2.2959 -0.5333 -1.5683 33109TIP3 OH255900 4.225 5.307 11.445 -0.1602 0.0106 0.1989 33109TIP3 H155901 4.135 5.323 11.417 -0.7658 0.4810 2.2471 33109TIP3 H255902 4.278 5.358 11.384 -1.2688 -0.2542 -1.0317 33110TIP3 OH255903 7.964 6.991 12.545 0.3905 0.1040 -0.0967 33110TIP3 H155904 7.993 6.914 12.495 0.6689 -1.1148 1.8027 33110TIP3 H255905 7.873 7.004 12.520 -0.2137 -1.9891 0.7842 33111TIP3 OH255906 1.969 3.059 3.965 0.3345 -0.8056 -0.0433 33111TIP3 H155907 1.897 3.100 4.013 0.5147 -0.1717 -0.3009 33111TIP3 H255908 2.048 3.094 4.006 0.4936 -1.1447 -0.0580 33112TIP3 OH255909 4.984 9.110 3.512 0.0400 -0.0068 0.3884 33112TIP3 H155910 4.894 9.117 3.542 0.1474 -1.9519 1.3666 33112TIP3 H255911 4.978 9.098 3.417 -0.7793 -0.7901 0.5288 33113TIP3 OH255912 0.250 10.419 0.379 -0.0956 0.1155 0.2246 33113TIP3 H155913 0.155 10.430 0.388 -0.2772 -1.0967 -0.0334 33113TIP3 H255914 0.261 10.331 0.345 1.1184 0.4112 -0.2035 33114TIP3 OH255915 2.373 6.734 9.710 0.2268 0.5848 -0.3215 33114TIP3 H155916 2.319 6.678 9.653 0.2590 -0.7601 0.9192 33114TIP3 H255917 2.309 6.787 9.758 -0.0104 -0.5163 0.6388 33115TIP3 OH255918 6.588 2.522 9.970 -0.4381 -0.1338 -0.1610 33115TIP3 H155919 6.607 2.522 9.876 -0.1287 -2.4012 -0.1613 33115TIP3 H255920 6.557 2.433 9.988 4.2582 -1.5847 2.6762 33116TIP3 OH255921 9.858 0.239 13.102 0.1329 0.1903 -0.3199 33116TIP3 H155922 9.862 0.270 13.193 -1.0903 3.9689 -1.3664 33116TIP3 H255923 9.914 0.300 13.054 0.2949 -1.3773 -2.2108 33117TIP3 OH255924 7.582 7.959 1.942 0.5623 0.0108 -0.1689 33117TIP3 H155925 7.571 7.878 1.892 -0.1771 0.1625 -0.2617 33117TIP3 H255926 7.558 7.936 2.032 1.2092 -0.0881 -0.0177 33118TIP3 OH255927 10.532 8.750 4.383 0.0383 -0.2109 -0.4431 33118TIP3 H155928 10.555 8.719 4.295 -0.6832 -0.8167 -0.4223 33118TIP3 H255929 10.439 8.771 4.378 -0.5374 -2.2085 0.6906 33119TIP3 OH255930 0.314 10.159 0.284 0.1483 -0.8834 0.0311 33119TIP3 H155931 0.396 10.160 0.234 1.1641 2.2189 1.4755 33119TIP3 H255932 0.336 10.110 0.363 0.4867 -0.4187 0.2283 33120TIP3 OH255933 5.609 5.028 5.318 0.0458 0.2648 -0.2047 33120TIP3 H155934 5.696 5.031 5.278 1.0021 -1.5170 1.5852 33120TIP3 H255935 5.565 4.954 5.276 0.7314 -1.0463 1.2595 33121TIP3 OH255936 4.433 8.649 12.207 -0.3188 -0.6793 -0.5226 33121TIP3 H155937 4.504 8.630 12.146 0.0616 1.3376 -0.7596 33121TIP3 H255938 4.473 8.638 12.294 -0.3547 -1.6977 -0.6149 33122TIP3 OH255939 7.741 9.101 11.407 0.3773 0.3807 0.0012 33122TIP3 H155940 7.780 9.185 11.384 -1.3212 1.4787 0.8737 33122TIP3 H255941 7.742 9.099 11.503 -2.2684 0.8537 0.1289 33123TIP3 OH255942 6.021 10.571 10.386 -0.5828 0.3321 -0.4602 33123TIP3 H155943 5.974 10.493 10.355 0.5168 -0.2887 -0.6154 33123TIP3 H255944 6.113 10.546 10.382 -0.2040 1.6919 -0.6240 33124TIP3 OH255945 6.181 5.522 0.970 0.3799 0.5022 -0.1151 33124TIP3 H155946 6.153 5.584 0.903 0.9265 0.9310 0.0495 33124TIP3 H255947 6.208 5.576 1.043 2.0911 0.1392 -0.4369 33125TIP3 OH255948 1.698 1.518 0.645 0.4469 0.4623 0.2720 33125TIP3 H155949 1.688 1.431 0.606 0.2799 1.1239 -1.2263 33125TIP3 H255950 1.608 1.547 0.663 0.5120 0.2509 0.9583 33126TIP3 OH255951 3.002 11.476 4.168 -0.4495 0.2212 -0.0149 33126TIP3 H155952 2.988 11.563 4.130 0.6573 -0.1579 -1.3971 33126TIP3 H255953 2.914 11.440 4.179 -0.9407 1.6393 0.9282 33127TIP3 OH255954 3.014 7.913 11.597 -0.2993 0.0060 0.3007 33127TIP3 H155955 3.038 7.862 11.674 -0.4651 0.1286 0.4348 33127TIP3 H255956 2.936 7.961 11.623 -0.4427 -0.0630 0.0080 33128TIP3 OH255957 1.758 1.447 3.386 0.2891 -0.2013 -0.3778 33128TIP3 H155958 1.721 1.523 3.341 -0.5938 -0.2500 0.2498 33128TIP3 H255959 1.747 1.465 3.479 1.2334 -0.5336 -0.1832 33129TIP3 OH255960 9.196 6.380 1.734 -0.0999 0.1768 0.3380 33129TIP3 H155961 9.191 6.464 1.779 -0.0042 -0.3260 1.3145 33129TIP3 H255962 9.289 6.360 1.731 0.0977 1.1730 -1.9692 33130TIP3 OH255963 4.590 7.352 11.042 0.3580 0.1137 -0.7556 33130TIP3 H155964 4.662 7.352 11.105 -0.0091 -1.7211 -0.2857 33130TIP3 H255965 4.517 7.395 11.088 -0.4461 -2.7049 0.8092 33131TIP3 OH255966 10.583 0.654 1.344 0.3531 -0.2587 -0.3229 33131TIP3 H155967 10.595 0.744 1.375 -2.9129 0.1487 0.1546 33131TIP3 H255968 10.519 0.662 1.273 -0.2613 -2.2118 -0.0425 33132TIP3 OH255969 6.962 4.460 10.681 0.1231 -0.2748 0.4419 33132TIP3 H155970 6.926 4.548 10.692 1.0860 0.0074 1.5217 33132TIP3 H255971 6.940 4.414 10.761 0.4091 -0.7296 0.2666 33133TIP3 OH255972 10.565 8.186 1.455 0.0103 0.5350 0.3342 33133TIP3 H155973 10.586 8.222 1.542 -1.6165 0.0968 0.9502 33133TIP3 H255974 10.625 8.112 1.445 0.4394 0.7889 0.9670 33134TIP3 OH255975 1.570 8.418 1.749 0.5976 -0.2406 -0.9266 33134TIP3 H155976 1.571 8.490 1.686 0.8022 2.4265 1.8713 33134TIP3 H255977 1.478 8.400 1.764 0.4229 1.4064 0.2817 33135TIP3 OH255978 2.308 10.440 10.650 -0.3130 0.0744 -0.1641 33135TIP3 H155979 2.241 10.468 10.588 -0.9212 2.6162 1.4917 33135TIP3 H255980 2.389 10.438 10.599 -0.8677 1.6724 -1.1647 33136TIP3 OH255981 0.371 1.221 12.962 0.1378 -0.0688 -0.3587 33136TIP3 H155982 0.444 1.282 12.955 0.9326 -1.0742 -1.1309 33136TIP3 H255983 0.412 1.137 12.985 -0.4042 -1.2742 -3.3010 33137TIP3 OH255984 5.042 9.828 9.966 0.3768 0.9277 -0.3096 33137TIP3 H155985 5.039 9.775 10.045 0.7269 2.0505 0.4920 33137TIP3 H255986 5.058 9.917 9.998 -0.2460 1.5262 -1.5948 33138TIP3 OH255987 11.604 3.231 12.559 -0.0431 0.3368 -0.5259 33138TIP3 H155988 11.616 3.201 12.649 -1.4311 -1.1902 -0.7908 33138TIP3 H255989 11.526 3.285 12.561 1.1429 2.1186 -0.4745 33139TIP3 OH255990 7.467 0.615 10.431 0.3917 -0.2796 0.8751 33139TIP3 H155991 7.411 0.677 10.476 1.1734 -0.4028 2.0654 33139TIP3 H255992 7.555 0.652 10.438 0.5493 -0.3494 -0.4880 33140TIP3 OH255993 1.179 10.091 11.276 0.0947 -0.8868 -0.1844 33140TIP3 H155994 1.140 10.167 11.320 -0.3232 -0.8901 -0.5407 33140TIP3 H255995 1.270 10.092 11.303 0.3030 0.2401 -0.8335 33141TIP3 OH255996 7.689 0.351 11.966 -0.1347 -0.9547 0.6271 33141TIP3 H155997 7.763 0.398 12.003 -0.7213 1.6926 -1.2847 33141TIP3 H255998 7.612 0.384 12.012 -0.4629 -0.7808 -0.0236 33142TIP3 OH255999 1.979 10.413 4.430 0.0268 0.3404 -0.3644 33142TIP3 H156000 2.041 10.452 4.369 -0.5056 0.3551 -0.9053 33142TIP3 H256001 1.974 10.476 4.502 -0.3808 1.0015 -0.9562 33143TIP3 OH256002 3.859 7.524 10.272 -0.2628 -0.5049 0.0620 33143TIP3 H156003 3.801 7.450 10.253 -0.1352 -1.3314 2.6007 33143TIP3 H256004 3.802 7.590 10.313 0.2014 -0.4593 0.6400 33144TIP3 OH256005 1.339 1.896 4.471 0.2932 -0.3945 -0.2442 33144TIP3 H156006 1.382 1.973 4.509 0.4571 -0.2893 -0.6336 33144TIP3 H256007 1.318 1.923 4.381 1.3203 -1.1632 -0.7373 33145TIP3 OH256008 5.061 9.928 11.894 0.2856 0.4692 -0.1594 33145TIP3 H156009 5.037 9.981 11.969 1.1860 0.7475 -0.0522 33145TIP3 H256010 5.071 9.990 11.822 1.4354 0.4858 -0.0114 33146TIP3 OH256011 5.751 8.946 1.130 0.2997 -0.4360 0.8109 33146TIP3 H156012 5.832 8.912 1.092 1.6200 1.6812 1.5603 33146TIP3 H256013 5.701 8.868 1.153 0.1522 -1.9016 -3.5325 33147TIP3 OH256014 4.324 11.434 1.734 -0.3195 0.2794 0.3054 33147TIP3 H156015 4.381 11.457 1.660 -0.1142 0.7081 0.5920 33147TIP3 H256016 4.379 11.380 1.790 0.0595 1.2928 0.9460 33148TIP3 OH256017 1.693 10.019 11.530 0.3223 0.5547 -0.1369 33148TIP3 H156018 1.684 9.938 11.479 2.2508 -0.4160 0.9079 33148TIP3 H256019 1.683 10.089 11.466 -2.5771 -0.4081 -0.8902 33149TIP3 OH256020 10.090 2.725 11.287 0.2488 -0.3314 -0.0702 33149TIP3 H156021 10.064 2.812 11.256 1.8243 0.2044 0.0206 33149TIP3 H256022 10.029 2.665 11.244 -3.2508 0.9901 2.5609 33150TIP3 OH256023 8.690 0.488 1.824 -0.0689 -0.2673 -0.2623 33150TIP3 H156024 8.683 0.421 1.891 -0.2594 -0.5525 -0.5630 33150TIP3 H256025 8.731 0.444 1.750 -0.2218 -0.0616 -0.4712 33151TIP3 OH256026 3.630 2.786 12.627 -0.1533 0.0424 0.3576 33151TIP3 H156027 3.715 2.824 12.609 0.2035 -0.5613 0.7395 33151TIP3 H256028 3.605 2.823 12.712 -1.2266 1.8365 -0.6744 33152TIP3 OH256029 6.640 3.854 1.554 0.4216 -0.1022 0.3419 33152TIP3 H156030 6.696 3.916 1.507 1.6818 0.9480 3.0271 33152TIP3 H256031 6.557 3.856 1.506 2.2807 -1.1159 -3.3210 33153TIP3 OH256032 11.208 6.626 9.608 0.1028 -0.7577 -0.1190 33153TIP3 H156033 11.190 6.556 9.545 1.0304 -0.0429 -1.2241 33153TIP3 H256034 11.281 6.593 9.661 -0.8651 -1.4770 0.7986 33154TIP3 OH256035 2.903 4.483 0.085 0.2882 0.1029 0.1115 33154TIP3 H156036 2.975 4.430 0.052 0.1904 -0.9569 1.4876 33154TIP3 H256037 2.824 4.438 0.055 0.1821 -1.2579 2.1723 33155TIP3 OH256038 5.939 10.746 10.816 0.1741 0.4673 0.2631 33155TIP3 H156039 5.961 10.794 10.736 0.9727 0.1385 0.2741 33155TIP3 H256040 5.867 10.796 10.855 -0.9468 0.0411 -1.1972 33156TIP3 OH256041 6.912 4.674 13.436 -0.2315 -0.3265 0.0087 33156TIP3 H156042 6.983 4.677 13.500 1.1770 1.3711 -1.4950 33156TIP3 H256043 6.832 4.675 13.488 0.8463 1.6311 1.7899 33157TIP3 OH256044 6.214 10.927 11.166 0.4935 0.2247 0.6916 33157TIP3 H156045 6.221 11.022 11.154 -2.0510 0.4095 0.0200 33157TIP3 H256046 6.266 10.890 11.094 -3.4840 1.2877 -3.2249 33158TIP3 OH256047 4.892 6.277 9.653 -0.2621 -0.3418 -0.1921 33158TIP3 H156048 4.952 6.205 9.633 0.1454 0.3446 -1.5574 33158TIP3 H256049 4.817 6.263 9.595 -0.2245 0.2741 -0.3955 33159TIP3 OH256050 4.391 9.247 3.735 -0.5676 -0.0574 0.1878 33159TIP3 H156051 4.463 9.296 3.696 0.3894 -0.6494 1.1635 33159TIP3 H256052 4.410 9.156 3.712 -0.7861 -0.2555 0.7953 33160TIP3 OH256053 2.354 11.124 12.460 0.1464 -0.0612 0.2288 33160TIP3 H156054 2.327 11.192 12.522 -1.0177 0.9992 -1.3463 33160TIP3 H256055 2.448 11.114 12.474 -0.1338 -0.0961 2.3417 33161TIP3 OH256056 10.593 5.739 11.312 -0.6560 0.5978 -0.4513 33161TIP3 H156057 10.685 5.764 11.301 -0.5297 0.5338 0.4150 33161TIP3 H256058 10.565 5.712 11.224 -0.6614 3.2580 -1.3587 33162TIP3 OH256059 4.072 1.750 -0.008 0.5036 -0.3439 -0.4380 33162TIP3 H156060 4.038 1.662 0.006 2.8939 -1.2323 0.3167 33162TIP3 H256061 4.008 1.808 0.035 0.3675 -1.9539 1.6853 33163TIP3 OH256062 8.101 2.164 10.949 0.5918 -0.4186 0.1316 33163TIP3 H156063 8.068 2.165 11.039 -0.1468 -2.4395 -0.0730 33163TIP3 H256064 8.156 2.085 10.944 0.4426 -0.4645 -1.2505 33164TIP3 OH256065 0.763 5.595 0.301 0.1291 0.5698 -0.0973 33164TIP3 H156066 0.708 5.531 0.346 -0.2728 0.4957 -0.6779 33164TIP3 H256067 0.708 5.628 0.229 0.5568 1.0909 -0.1973 33165TIP3 OH256068 2.668 6.165 11.213 0.1083 -0.4224 -0.1840 33165TIP3 H156069 2.574 6.146 11.224 -0.4380 2.4484 0.8656 33165TIP3 H256070 2.706 6.081 11.186 -2.6259 -1.8609 0.0717 33166TIP3 OH256071 3.913 11.490 0.846 0.0854 -0.6855 -0.6868 33166TIP3 H156072 3.829 11.449 0.823 0.0454 -2.0023 1.5654 33166TIP3 H256073 3.970 11.471 0.772 -1.3456 -0.5232 -1.8791 33167TIP3 OH256074 5.076 0.409 11.912 0.4230 0.4987 -0.0896 33167TIP3 H156075 5.169 0.413 11.892 0.6962 -0.1512 1.0285 33167TIP3 H256076 5.035 0.462 11.843 1.4523 -0.5118 -1.5339 33168TIP3 OH256077 3.843 5.203 12.013 0.4587 -0.8427 0.9271 33168TIP3 H156078 3.777 5.145 12.051 -0.5442 -1.1185 -1.0786 33168TIP3 H256079 3.920 5.148 12.001 -0.9013 -2.2952 -2.2122 33169TIP3 OH256080 6.191 2.604 2.913 -0.3859 -0.1810 -0.1538 33169TIP3 H156081 6.154 2.527 2.956 -1.6634 0.9985 0.9668 33169TIP3 H256082 6.281 2.610 2.947 -0.6751 -0.5078 0.6772 33170TIP3 OH256083 9.490 1.499 2.277 0.3709 0.0942 0.4015 33170TIP3 H156084 9.488 1.540 2.191 -1.8060 -0.4508 0.1246 33170TIP3 H256085 9.415 1.537 2.323 0.8725 -0.4041 1.6817 33171TIP3 OH256086 6.381 9.224 0.895 -0.1584 -0.2937 -0.2570 33171TIP3 H156087 6.465 9.180 0.882 1.8968 3.4657 -1.1870 33171TIP3 H256088 6.365 9.217 0.990 2.2711 0.5217 0.2808 33172TIP3 OH256089 7.606 0.238 13.127 -0.4209 0.3016 0.1895 33172TIP3 H156090 7.532 0.279 13.083 -1.3913 -1.7420 -0.1547 33172TIP3 H256091 7.567 0.179 13.192 0.9136 -0.1621 0.6167 33173TIP3 OH256092 7.552 1.623 0.054 -0.6960 1.2181 0.1956 33173TIP3 H156093 7.470 1.635 0.008 0.2824 1.2639 -1.6099 33173TIP3 H256094 7.601 1.560 0.002 0.4223 1.2009 1.2159 33174TIP3 OH256095 9.459 4.878 12.197 -0.0010 0.1705 0.0289 33174TIP3 H156096 9.544 4.910 12.226 -0.2162 1.5497 -0.7366 33174TIP3 H256097 9.470 4.862 12.103 -0.7790 1.2081 -0.2679 33175TIP3 OH256098 5.750 6.029 4.113 0.5044 0.2432 -0.5054 33175TIP3 H156099 5.710 5.966 4.173 1.6600 -0.4352 -0.4220 33175TIP3 H256100 5.747 6.112 4.161 -2.0117 0.5302 -1.0427 33176TIP3 OH256101 3.171 6.426 12.670 -0.0068 0.1532 -0.2464 33176TIP3 H156102 3.229 6.482 12.721 -0.2534 0.3008 -0.1264 33176TIP3 H256103 3.127 6.486 12.609 -0.2257 0.0816 -0.1600 33177TIP3 OH256104 5.924 10.524 2.616 0.5071 0.1641 0.3678 33177TIP3 H156105 5.887 10.478 2.692 0.0832 -0.8830 -0.4531 33177TIP3 H256106 6.018 10.505 2.621 0.2341 -1.6478 -0.4774 33178TIP3 OH256107 9.331 3.875 1.673 -0.3635 -0.4308 0.1449 33178TIP3 H156108 9.354 3.968 1.671 -2.0293 0.0952 2.0790 33178TIP3 H256109 9.309 3.854 1.582 1.8532 0.5202 -0.6611 33179TIP3 OH256110 7.739 10.211 11.912 -0.2100 -0.2453 -0.1414 33179TIP3 H156111 7.668 10.162 11.953 -0.1108 -1.6731 -1.5713 33179TIP3 H256112 7.704 10.237 11.827 -0.0771 1.7902 0.3835 33180TIP3 OH256113 9.569 3.849 13.094 -0.1719 0.0324 -0.6328 33180TIP3 H156114 9.640 3.811 13.146 -0.8657 0.6114 0.8130 33180TIP3 H256115 9.489 3.818 13.137 -0.7648 1.2980 -0.7760 33181TIP3 OH256116 8.750 6.913 0.531 -0.4429 -0.1125 -0.1579 33181TIP3 H156117 8.726 7.005 0.524 0.1228 0.0329 -0.2737 33181TIP3 H256118 8.838 6.908 0.493 -0.4398 -0.6885 -0.0922 33182TIP3 OH256119 5.111 10.125 4.240 0.2718 -1.0931 0.4235 33182TIP3 H156120 5.061 10.207 4.240 -0.8122 -1.7364 0.5170 33182TIP3 H256121 5.202 10.153 4.246 -0.0268 0.1405 -0.3979 33183TIP3 OH256122 6.159 0.979 3.824 0.8115 0.2155 0.1881 33183TIP3 H156123 6.096 0.921 3.866 1.4503 0.0539 0.9602 33183TIP3 H256124 6.236 0.924 3.810 0.3899 0.0853 -1.8531 33184TIP3 OH256125 7.130 7.964 1.938 -0.0176 -0.9323 0.2662 33184TIP3 H156126 7.126 8.031 2.006 1.4179 -1.4712 0.9337 33184TIP3 H256127 7.145 8.012 1.857 -0.2670 -0.3761 0.5431 33185TIP3 OH256128 8.295 4.382 13.228 -0.4465 0.3880 -0.1332 33185TIP3 H156129 8.344 4.379 13.145 -0.7206 -1.0511 -0.2760 33185TIP3 H256130 8.333 4.311 13.280 -0.9239 0.6617 0.5942 33186TIP3 OH256131 2.686 5.095 8.703 0.3358 -0.1348 0.3785 33186TIP3 H156132 2.770 5.103 8.750 0.5262 1.3445 -0.1393 33186TIP3 H256133 2.696 5.153 8.628 -0.1941 -1.9906 -1.1935 33187TIP3 OH256134 0.912 9.248 2.571 -0.0981 0.2584 -0.3837 33187TIP3 H156135 0.949 9.247 2.659 1.3900 0.1307 -0.9775 33187TIP3 H256136 0.897 9.340 2.552 1.8529 0.5332 -0.8575 33188TIP3 OH256137 6.433 9.234 3.139 -0.1706 0.2253 -0.4523 33188TIP3 H156138 6.517 9.280 3.130 -0.0975 1.1327 3.1357 33188TIP3 H256139 6.367 9.299 3.113 0.1402 0.7891 0.1267 33189TIP3 OH256140 4.342 1.557 13.199 0.3705 0.4445 -0.5276 33189TIP3 H156141 4.319 1.468 13.227 -0.2389 0.6730 -0.2815 33189TIP3 H256142 4.406 1.587 13.263 -0.0520 0.4850 -0.1155 33190TIP3 OH256143 0.840 7.254 0.994 0.2827 -0.3542 0.1400 33190TIP3 H156144 0.888 7.336 0.988 -0.2205 -0.0811 -0.1814 33190TIP3 H256145 0.748 7.278 0.986 0.0178 -0.7834 1.6135 33191TIP3 OH256146 9.042 7.431 9.766 0.0854 -0.2168 -0.5460 33191TIP3 H156147 9.087 7.347 9.752 0.9032 0.2539 -0.8393 33191TIP3 H256148 8.956 7.419 9.724 0.5470 -0.6024 -1.4193 33192TIP3 OH256149 8.678 6.789 13.194 0.6150 -0.5074 -0.2493 33192TIP3 H156150 8.610 6.800 13.127 -0.3676 -0.3651 0.7447 33192TIP3 H256151 8.757 6.766 13.144 0.5240 1.9471 -1.6701 33193TIP3 OH256152 5.305 5.858 1.177 0.4042 -0.1458 0.1755 33193TIP3 H156153 5.264 5.937 1.213 0.6778 -0.5335 1.3947 33193TIP3 H256154 5.397 5.866 1.201 0.9775 0.3873 -1.9375 33194TIP3 OH256155 4.856 3.748 9.653 -0.7114 -0.0942 0.0036 33194TIP3 H156156 4.934 3.716 9.698 -1.1842 -0.9220 0.2653 33194TIP3 H256157 4.784 3.723 9.711 -1.1922 0.4490 -0.3464 33195TIP3 OH256158 7.019 6.029 4.416 -0.2176 -0.2477 0.1515 33195TIP3 H156159 7.108 6.044 4.449 0.3418 1.5444 -1.9200 33195TIP3 H256160 7.013 5.934 4.406 0.7342 -0.5591 2.1596 33196TIP3 OH256161 5.602 3.127 2.239 0.0010 0.9817 0.0722 33196TIP3 H156162 5.674 3.096 2.294 0.1794 0.7132 -0.3103 33196TIP3 H256163 5.538 3.056 2.241 -0.0919 1.0666 0.1149 33197TIP3 OH256164 0.821 9.033 4.729 0.5581 -0.4633 -0.0340 33197TIP3 H156165 0.726 9.044 4.724 0.4691 -1.3716 -0.5913 33197TIP3 H256166 0.837 8.995 4.816 0.3257 -1.0516 -0.2457 33198TIP3 OH256167 8.206 5.476 9.488 0.3533 -0.3815 0.5546 33198TIP3 H156168 8.263 5.439 9.556 -0.4617 0.8734 2.0017 33198TIP3 H256169 8.159 5.401 9.452 1.7722 -1.2406 0.4340 33199TIP3 OH256170 9.880 0.501 2.389 0.2537 -0.2368 0.2881 33199TIP3 H156171 9.904 0.499 2.481 1.0903 -0.1302 0.0743 33199TIP3 H256172 9.934 0.433 2.348 0.8972 0.6390 -0.3552 33200TIP3 OH256173 0.999 7.472 12.985 0.2893 -0.3987 0.7276 33200TIP3 H156174 1.057 7.401 13.011 -0.1707 -0.4421 1.6716 33200TIP3 H256175 0.996 7.531 13.061 -0.3242 -0.0228 0.4256 33201TIP3 OH256176 6.579 8.590 13.075 0.0017 0.2393 0.1335 33201TIP3 H156177 6.504 8.644 13.096 -1.1593 -1.4276 0.5227 33201TIP3 H256178 6.594 8.604 12.982 1.0814 2.7626 0.6035 33202TIP3 OH256179 5.284 8.245 3.251 -0.6130 -0.1678 -0.0055 33202TIP3 H156180 5.243 8.332 3.253 0.9683 0.7668 -2.5432 33202TIP3 H256181 5.347 8.250 3.179 0.4544 -3.0546 0.5791 33203TIP3 OH256182 7.151 4.619 0.649 -0.3124 0.3620 -0.0551 33203TIP3 H156183 7.107 4.554 0.703 -1.0060 -0.4010 -1.4882 33203TIP3 H256184 7.129 4.595 0.559 -2.0827 3.5631 -0.6515 33204TIP3 OH256185 6.941 0.839 2.770 0.1002 -0.5140 0.7791 33204TIP3 H156186 6.942 0.890 2.689 2.2407 -0.8220 0.5683 33204TIP3 H256187 6.906 0.754 2.745 0.6566 -0.5729 0.1860 33205TIP3 OH256188 10.980 3.887 12.601 -0.0539 -0.2953 0.5244 33205TIP3 H156189 10.886 3.902 12.591 0.3482 1.1915 -1.7772 33205TIP3 H256190 10.989 3.844 12.686 -2.7577 -0.1346 0.9670 33206TIP3 OH256191 8.003 9.378 2.256 0.0616 1.0849 -0.1565 33206TIP3 H156192 8.090 9.408 2.232 1.4784 -1.2150 1.7045 33206TIP3 H256193 8.003 9.284 2.235 -1.4998 0.7659 1.0447 33207TIP3 OH256194 5.232 7.827 0.658 -0.8052 0.8754 0.6023 33207TIP3 H156195 5.323 7.837 0.632 -0.5290 -0.4723 0.9984 33207TIP3 H256196 5.217 7.896 0.723 -0.5650 2.1611 -0.6548 33208TIP3 OH256197 2.379 6.921 13.126 0.1750 -0.8966 0.0378 33208TIP3 H156198 2.384 7.014 13.149 0.0989 -0.9414 0.2321 33208TIP3 H256199 2.348 6.878 13.205 -0.4595 -0.9989 -0.2635 33209TIP3 OH256200 2.219 8.362 1.120 0.0682 -0.4085 0.0937 33209TIP3 H156201 2.145 8.305 1.101 1.5857 -2.3528 -0.3832 33209TIP3 H256202 2.272 8.312 1.182 1.6874 0.2416 -0.6914 33210TIP3 OH256203 3.488 5.657 13.140 0.1850 0.0217 0.0325 33210TIP3 H156204 3.567 5.704 13.167 0.1254 0.1571 -0.0287 33210TIP3 H256205 3.424 5.726 13.122 0.6278 0.0104 -1.7902 33211TIP3 OH256206 3.687 3.178 3.251 0.5739 -0.6291 0.2290 33211TIP3 H156207 3.600 3.199 3.282 0.1116 0.8818 -1.8164 33211TIP3 H256208 3.743 3.185 3.328 -0.4240 3.1243 0.8136 33212TIP3 OH256209 7.305 9.608 0.312 0.4719 0.5567 -1.0628 33212TIP3 H156210 7.275 9.698 0.300 -2.0076 0.0628 0.5896 33212TIP3 H256211 7.346 9.606 0.398 -1.0733 -0.1925 -0.3027 33213TIP3 OH256212 4.684 1.510 3.208 0.2557 0.4454 -0.1740 33213TIP3 H156213 4.598 1.530 3.245 0.1892 -1.3961 0.7803 33213TIP3 H256214 4.693 1.415 3.218 1.9278 0.4404 -1.3068 33214TIP3 OH256215 2.011 6.517 2.972 -0.5720 -0.1469 -0.1928 33214TIP3 H156216 2.080 6.555 3.025 -1.2446 0.7002 0.0903 33214TIP3 H256217 2.053 6.498 2.888 0.6892 -2.1677 0.8056 33215TIP3 OH256218 5.860 7.698 1.404 0.1910 0.3051 -0.1283 33215TIP3 H156219 5.919 7.637 1.360 -0.0209 -0.0839 0.1148 33215TIP3 H256220 5.914 7.773 1.426 0.3776 0.3615 -0.7461 33216TIP3 OH256221 1.680 10.962 2.921 0.2929 -0.1669 -0.0086 33216TIP3 H156222 1.603 11.015 2.939 -0.6496 -1.0339 -1.3177 33216TIP3 H256223 1.646 10.881 2.883 1.8065 -0.8463 -0.0019 33217TIP3 OH256224 9.428 7.639 4.521 0.1784 0.3213 -0.1331 33217TIP3 H156225 9.418 7.636 4.426 0.4518 0.0878 -0.1557 33217TIP3 H256226 9.359 7.583 4.555 2.2460 -2.5465 -0.3429 33218TIP3 OH256227 3.036 6.962 11.053 -0.9655 -0.1331 1.3979 33218TIP3 H156228 3.014 6.916 10.972 0.0875 0.4459 0.7683 33218TIP3 H256229 3.075 6.895 11.109 -1.0637 -0.3881 1.1629 33219TIP3 OH256230 4.083 1.294 2.706 -0.0342 0.2967 -0.5929 33219TIP3 H156231 4.038 1.342 2.776 -1.2613 -0.9592 -0.4768 33219TIP3 H256232 4.022 1.295 2.632 0.2684 -0.3571 -0.8616 33220TIP3 OH256233 8.349 6.408 4.811 -0.1300 -0.5398 0.2396 33220TIP3 H156234 8.356 6.323 4.854 -0.7321 -0.4291 0.5740 33220TIP3 H256235 8.420 6.461 4.848 0.0843 -0.8180 0.2225 33221TIP3 OH256236 6.639 10.565 12.818 -0.1402 -0.2282 -0.4485 33221TIP3 H156237 6.571 10.498 12.810 0.2491 -0.6507 -0.2571 33221TIP3 H256238 6.596 10.647 12.792 -0.5957 -0.5648 -0.7612 33222TIP3 OH256239 6.390 2.423 3.351 0.5009 -0.2474 -0.7783 33222TIP3 H156240 6.384 2.332 3.382 -1.7789 -0.3315 -1.3053 33222TIP3 H256241 6.323 2.469 3.401 0.5942 0.8162 -1.6215 33223TIP3 OH256242 0.396 4.219 11.975 -0.4045 -0.1905 0.2617 33223TIP3 H156243 0.432 4.131 11.988 -0.8243 -0.3440 0.3989 33223TIP3 H256244 0.336 4.231 12.048 0.5848 0.7046 0.9439 33224TIP3 OH256245 11.163 11.589 8.763 -0.2098 -0.3623 -0.5309 33224TIP3 H156246 11.247 11.551 8.788 0.3890 0.5085 -1.1631 33224TIP3 H256247 11.179 11.684 8.762 -0.7485 -0.2638 -2.2622 33225TIP3 OH256248 1.612 9.891 4.359 -0.1419 0.0965 0.4312 33225TIP3 H156249 1.551 9.855 4.296 0.9295 0.5257 -0.8939 33225TIP3 H256250 1.632 9.978 4.327 -1.6696 1.4645 2.8641 33226TIP3 OH256251 3.062 3.898 3.876 0.3008 0.1100 0.3671 33226TIP3 H156252 3.047 3.935 3.963 1.2736 1.7639 -0.1427 33226TIP3 H256253 3.052 3.971 3.816 -0.7506 -1.0938 -0.9791 33227TIP3 OH256254 5.295 10.312 3.891 -0.0221 -0.6495 0.3728 33227TIP3 H156255 5.311 10.320 3.797 1.6720 1.4975 0.7738 33227TIP3 H256256 5.364 10.253 3.922 -0.4779 -1.2217 0.3213 33228TIP3 OH256257 6.124 2.483 9.899 -0.2009 0.0183 -0.3383 33228TIP3 H156258 6.149 2.537 9.975 -0.7523 -0.3882 0.1398 33228TIP3 H256259 6.035 2.510 9.879 -1.0194 -1.6563 0.7877 33229TIP3 OH256260 2.567 10.856 11.622 -0.4893 -0.2136 0.1467 33229TIP3 H156261 2.477 10.868 11.653 -0.4728 -0.6385 0.3547 33229TIP3 H256262 2.598 10.779 11.668 -0.2999 -0.5638 -0.5626 33230TIP3 OH256263 5.616 11.595 1.924 0.2596 -0.9531 -0.3590 33230TIP3 H156264 5.589 11.628 2.010 0.2394 -2.7832 0.3986 33230TIP3 H256265 5.700 11.637 1.906 -1.1148 1.7771 -0.9016 33231TIP3 OH256266 3.611 2.656 2.794 -0.2157 -1.0754 -0.0554 33231TIP3 H156267 3.637 2.736 2.839 -3.7037 -0.4847 1.2913 33231TIP3 H256268 3.673 2.590 2.824 1.9353 0.8066 -0.1261 33232TIP3 OH256269 0.126 9.741 2.695 -0.1365 0.3191 -0.4509 33232TIP3 H156270 0.175 9.668 2.733 -1.4937 0.9641 2.8886 33232TIP3 H256271 0.034 9.721 2.714 -0.5178 3.0920 1.1836 33233TIP3 OH256272 8.819 2.327 3.104 0.1031 -0.0410 -0.4208 33233TIP3 H156273 8.857 2.295 3.186 -0.9767 0.6148 0.3761 33233TIP3 H256274 8.835 2.258 3.040 -0.3238 -1.2246 0.7178 33234TIP3 OH256275 8.896 6.205 11.602 -0.8413 -0.1594 -1.3684 33234TIP3 H156276 8.926 6.296 11.614 1.1167 -0.6215 -2.3508 33234TIP3 H256277 8.836 6.191 11.675 0.1318 1.3964 -0.1861 33235TIP3 OH256278 5.190 8.545 1.211 -0.0499 0.3738 0.4054 33235TIP3 H156279 5.220 8.472 1.266 0.5744 -0.9485 -1.5542 33235TIP3 H256280 5.095 8.546 1.222 0.0319 -0.1120 1.2258 33236TIP3 OH256281 3.222 1.959 1.212 0.1307 -0.4678 0.1071 33236TIP3 H156282 3.261 2.003 1.288 2.0137 0.8296 -1.5439 33236TIP3 H256283 3.241 1.866 1.226 3.2763 0.0271 -0.2327 33237TIP3 OH256284 3.844 4.615 10.340 -0.3133 -0.0219 0.2864 33237TIP3 H156285 3.834 4.523 10.316 -0.8076 0.1988 -0.3717 33237TIP3 H256286 3.762 4.638 10.383 -0.4920 0.3113 -0.2239 33238TIP3 OH256287 11.463 3.486 0.374 -0.1905 -0.0092 0.4949 33238TIP3 H156288 11.449 3.419 0.307 0.5486 -1.1525 1.4535 33238TIP3 H256289 11.515 3.553 0.329 0.3919 -0.8102 -0.0541 33239TIP3 OH256290 5.339 6.091 4.121 0.0190 -0.4708 -0.1870 33239TIP3 H156291 5.255 6.124 4.089 0.0887 0.3549 0.4423 33239TIP3 H256292 5.351 6.008 4.075 -0.9057 -0.3646 -0.6528 33240TIP3 OH256293 6.917 7.265 2.813 -0.2310 0.7176 -0.1125 33240TIP3 H156294 6.848 7.329 2.829 1.8979 3.4898 -1.1752 33240TIP3 H256295 6.963 7.298 2.736 1.6747 -1.5465 -0.0592 33241TIP3 OH256296 2.074 0.802 0.331 0.3384 -0.3062 1.3291 33241TIP3 H156297 2.089 0.752 0.251 2.7277 0.6304 1.1076 33241TIP3 H256298 2.027 0.742 0.388 1.1274 -2.0170 0.2689 33242TIP3 OH256299 9.363 8.653 3.680 -0.5610 0.0202 -0.1807 33242TIP3 H156300 9.412 8.610 3.750 -0.5298 1.9168 1.0532 33242TIP3 H256301 9.274 8.617 3.687 -0.1363 -1.0849 -0.3342 33243TIP3 OH256302 3.269 6.504 0.583 0.2068 -0.6855 -0.3135 33243TIP3 H156303 3.320 6.472 0.658 0.2643 0.1754 0.0216 33243TIP3 H256304 3.184 6.526 0.620 0.7711 1.3559 -0.1533 33244TIP3 OH256305 8.318 0.965 4.017 -0.1830 -0.5250 -0.1329 33244TIP3 H156306 8.412 0.947 4.019 -0.0173 0.2291 -0.4752 33244TIP3 H256307 8.313 1.060 4.003 -0.9959 -0.4852 0.3709 33245TIP3 OH256308 1.269 0.628 13.393 -0.8218 0.1124 0.0393 33245TIP3 H156309 1.294 0.625 13.486 -0.6089 0.9548 0.0167 33245TIP3 H256310 1.313 0.552 13.354 -1.2847 -0.5181 0.7081 33246TIP3 OH256311 0.677 2.009 11.212 -0.1451 -0.7352 0.0985 33246TIP3 H156312 0.713 1.960 11.286 -0.5057 0.2346 0.9465 33246TIP3 H256313 0.620 2.075 11.253 1.1789 1.1148 -0.9152 33247TIP3 OH256314 2.646 2.247 1.148 0.2820 0.0678 0.6692 33247TIP3 H156315 2.635 2.251 1.053 -0.4751 0.8499 0.7756 33247TIP3 H256316 2.594 2.171 1.175 0.9297 -0.4835 0.4211 33248TIP3 OH256317 6.379 0.809 3.816 0.2629 -0.1227 -0.1267 33248TIP3 H156318 6.457 0.831 3.764 -0.3892 1.1607 -0.5822 33248TIP3 H256319 6.415 0.771 3.897 1.3164 -0.9694 -0.9523 33249TIP3 OH256320 7.553 0.868 2.872 0.4481 -0.0444 -0.5751 33249TIP3 H156321 7.590 0.954 2.849 0.2294 -0.4428 -2.6171 33249TIP3 H256322 7.460 0.877 2.852 0.3613 -0.6507 -0.4460 33250TIP3 OH256323 8.109 7.330 2.070 0.2989 -0.7344 -0.2949 33250TIP3 H156324 8.178 7.348 2.134 -0.7588 2.2647 0.2060 33250TIP3 H256325 8.051 7.406 2.077 -1.8441 -2.0648 -2.2772 33251TIP3 OH256326 7.948 9.215 3.141 -0.2010 0.0208 -0.4769 33251TIP3 H156327 8.039 9.201 3.117 -0.4607 -4.3602 0.4176 33251TIP3 H256328 7.903 9.225 3.057 0.6492 -1.8255 -1.2084 33252TIP3 OH256329 9.182 7.627 2.215 0.3091 0.0438 0.1736 33252TIP3 H156330 9.233 7.583 2.282 2.4352 0.5508 -1.0253 33252TIP3 H256331 9.164 7.714 2.250 0.0367 -0.2207 0.6983 33253TIP3 OH256332 9.442 10.253 3.751 -0.1167 -0.5439 -0.1982 33253TIP3 H156333 9.419 10.326 3.808 1.0664 -0.5008 0.2539 33253TIP3 H256334 9.360 10.231 3.706 -0.6368 0.6156 0.1510 33254TIP3 OH256335 6.866 3.768 11.425 -0.4167 -0.2912 0.1399 33254TIP3 H156336 6.792 3.829 11.420 -0.8490 -0.7300 1.0743 33254TIP3 H256337 6.943 3.824 11.422 -0.8006 0.2407 0.0776 33255TIP3 OH256338 9.877 1.420 12.256 -0.4872 0.2134 -0.0298 33255TIP3 H156339 9.791 1.457 12.278 -1.8222 -1.7829 -1.4845 33255TIP3 H256340 9.897 1.361 12.330 -1.3851 -0.8313 -0.5802 33256TIP3 OH256341 2.334 5.081 1.337 -0.8974 -0.3052 -0.3235 33256TIP3 H156342 2.244 5.051 1.327 -0.8701 -1.0941 1.3894 33256TIP3 H256343 2.387 5.001 1.331 -0.6115 -0.3335 1.7862 33257TIP3 OH256344 11.302 10.425 9.643 0.8215 0.0230 0.1960 33257TIP3 H156345 11.278 10.455 9.555 -1.6257 -2.0078 0.0797 33257TIP3 H256346 11.264 10.490 9.702 -1.7184 -1.0558 -0.1514 33258TIP3 OH256347 5.968 3.887 1.763 -0.1156 0.1546 -0.1948 33258TIP3 H156348 5.958 3.867 1.856 0.0427 0.5055 -0.0984 33258TIP3 H256349 6.050 3.845 1.738 0.3284 0.8488 0.0596 33259TIP3 OH256350 5.729 1.829 3.039 0.1420 0.4951 -0.2151 33259TIP3 H156351 5.646 1.845 3.085 0.7276 3.0188 0.1376 33259TIP3 H256352 5.743 1.908 2.986 2.0066 -0.1344 -0.7516 33260TIP3 OH256353 7.959 10.376 3.197 -0.0646 -0.3797 0.2359 33260TIP3 H156354 8.002 10.366 3.112 -0.5056 0.3128 -0.0796 33260TIP3 H256355 7.943 10.286 3.227 1.1390 -0.6537 0.1398 33261TIP3 OH256356 3.389 3.676 1.391 -0.3965 0.2980 0.8494 33261TIP3 H156357 3.340 3.596 1.373 1.1333 -0.3136 -0.9044 33261TIP3 H256358 3.322 3.744 1.399 -1.5757 -0.5458 -1.2145 33262TIP3 OH256359 8.278 7.392 8.557 0.1129 0.2517 -0.3868 33262TIP3 H156360 8.257 7.429 8.471 -0.9582 -0.9265 -0.6613 33262TIP3 H256361 8.367 7.422 8.575 -0.0311 1.3900 -1.4251 33263TIP3 OH256362 9.130 9.439 2.777 0.5967 0.0924 -0.6008 33263TIP3 H156363 9.049 9.389 2.765 0.8311 -1.1079 2.2511 33263TIP3 H256364 9.127 9.505 2.707 -2.3454 -0.5296 -1.2041 33264TIP3 OH256365 9.056 5.289 12.731 -0.4461 0.2596 0.5425 33264TIP3 H156366 9.145 5.317 12.710 0.1378 -1.0141 1.2565 33264TIP3 H256367 9.065 5.234 12.808 -1.6929 -0.9403 -0.1251 33265TIP3 OH256368 8.071 8.108 12.135 0.1388 0.4775 -0.1534 33265TIP3 H156369 8.132 8.043 12.169 -1.0091 0.1923 1.4909 33265TIP3 H256370 8.012 8.059 12.078 -0.5094 0.1145 0.8075 33266TIP3 OH256371 6.992 9.207 13.100 -0.5209 0.4209 -0.5962 33266TIP3 H156372 6.958 9.194 13.188 -0.5506 0.6663 -0.5724 33266TIP3 H256373 7.086 9.188 13.107 0.2071 3.8096 0.2559 33267TIP3 OH256374 4.121 8.985 9.658 -0.5344 0.0125 -0.1474 33267TIP3 H156375 4.182 9.058 9.646 -0.0517 -0.6470 -2.2130 33267TIP3 H256376 4.155 8.937 9.733 1.0263 0.1373 -0.7427 33268TIP3 OH256377 1.526 8.749 9.366 0.0287 -0.1272 -0.2913 33268TIP3 H156378 1.479 8.688 9.308 -0.0226 -2.1790 1.7884 33268TIP3 H256379 1.601 8.700 9.398 0.6920 1.3452 0.5294 33269TIP3 OH256380 1.560 0.645 4.596 0.3088 0.6363 0.2808 33269TIP3 H156381 1.584 0.589 4.522 1.4631 -0.2397 1.2930 33269TIP3 H256382 1.641 0.691 4.619 -0.2308 1.4938 0.5095 33270TIP3 OH256383 5.726 9.131 8.682 -0.8182 -0.0258 -0.3719 33270TIP3 H156384 5.821 9.120 8.689 -0.4206 1.9570 -1.7412 33270TIP3 H256385 5.705 9.101 8.593 -1.4063 -0.1145 -0.2040 33271TIP3 OH256386 11.149 3.068 0.247 0.1263 0.4142 0.3023 33271TIP3 H156387 11.142 2.973 0.242 1.4863 0.3413 -0.9652 33271TIP3 H256388 11.180 3.085 0.336 -0.7085 -0.2700 0.7324 33272TIP3 OH256389 6.543 5.064 1.730 -0.0355 -0.9564 -0.1360 33272TIP3 H156390 6.457 5.035 1.760 -0.4530 1.1395 0.8638 33272TIP3 H256391 6.525 5.143 1.679 1.2178 -1.1725 -0.9693 33273TIP3 OH256392 3.790 11.142 0.942 -0.6234 0.6016 -0.5628 33273TIP3 H156393 3.720 11.167 1.002 0.4060 -0.7227 1.2874 33273TIP3 H256394 3.868 11.139 0.996 0.2568 -1.1839 -1.8178 33274TIP3 OH256395 11.376 2.354 12.531 0.2360 -0.3701 0.2397 33274TIP3 H156396 11.384 2.418 12.460 0.1881 -0.8789 -0.2247 33274TIP3 H256397 11.283 2.355 12.553 0.4446 0.7286 1.1813 33275TIP3 OH256398 3.653 0.426 3.527 0.6742 0.5317 -0.5558 33275TIP3 H156399 3.605 0.398 3.449 0.1205 -1.0492 0.3209 33275TIP3 H256400 3.592 0.483 3.574 1.1868 1.9092 -1.4763 33276TIP3 OH256401 11.060 9.890 3.930 -0.7175 -0.3157 -0.0328 33276TIP3 H156402 11.026 9.919 3.846 -0.7797 -1.6441 -0.4868 33276TIP3 H256403 11.016 9.807 3.947 -1.5220 0.4448 1.8516 33277TIP3 OH256404 4.818 6.188 0.595 -0.0379 0.6577 0.1151 33277TIP3 H156405 4.892 6.128 0.600 0.1384 0.9247 0.8439 33277TIP3 H256406 4.848 6.268 0.639 -0.7259 0.7959 0.3572 33278TIP3 OH256407 5.919 1.902 4.325 -0.1864 0.0077 0.0732 33278TIP3 H156408 5.882 1.877 4.240 -0.2295 -0.5395 0.2469 33278TIP3 H256409 6.001 1.946 4.304 -0.0329 -0.4218 -0.2436 33279TIP3 OH256410 11.484 11.208 1.832 0.3350 -0.1010 -0.2680 33279TIP3 H156411 11.475 11.302 1.845 1.7985 0.0363 -0.0483 33279TIP3 H256412 11.430 11.169 1.900 1.2940 0.6081 0.9578 33280TIP3 OH256413 10.179 1.440 10.723 -0.1188 -0.0471 0.3061 33280TIP3 H156414 10.254 1.419 10.778 -1.5728 1.5014 3.1247 33280TIP3 H256415 10.169 1.535 10.730 -1.1702 0.0480 -1.6503 33281TIP3 OH256416 0.428 11.593 12.085 0.6537 -0.2937 0.4804 33281TIP3 H156417 0.405 11.685 12.098 0.1867 -0.2852 -0.3172 33281TIP3 H256418 0.422 11.581 11.990 1.2497 -1.0081 0.5300 33282TIP3 OH256419 0.505 8.520 2.761 0.9276 0.4926 0.4254 33282TIP3 H156420 0.498 8.558 2.674 -0.0553 0.2494 0.3818 33282TIP3 H256421 0.482 8.428 2.749 0.0009 0.6259 1.0517 33283TIP3 OH256422 6.666 2.644 4.320 0.0882 -0.0790 0.8928 33283TIP3 H156423 6.592 2.622 4.377 -0.0171 -1.0926 0.3878 33283TIP3 H256424 6.739 2.592 4.354 -0.2355 -1.5047 -0.4989 33284TIP3 OH256425 8.799 2.160 3.507 -0.0477 -0.1009 -0.0403 33284TIP3 H156426 8.732 2.180 3.573 -1.9171 -0.9687 -1.5726 33284TIP3 H256427 8.797 2.065 3.499 1.8155 -0.1949 0.2662 33285TIP3 OH256428 1.160 8.001 2.157 0.3381 0.5311 -0.0130 33285TIP3 H156429 1.208 8.019 2.238 1.0212 0.2238 -0.3411 33285TIP3 H256430 1.132 7.909 2.167 -1.5695 1.1563 0.8654 33286TIP3 OH256431 2.531 9.199 0.484 0.1390 0.7922 0.3136 33286TIP3 H156432 2.448 9.226 0.444 0.6665 0.7581 -0.8451 33286TIP3 H256433 2.510 9.119 0.532 -0.9939 2.0526 2.0372 33287TIP3 OH256434 2.532 0.218 12.794 0.1716 0.3854 0.2069 33287TIP3 H156435 2.611 0.253 12.753 0.5701 0.1742 0.7706 33287TIP3 H256436 2.460 0.258 12.746 0.6223 0.5900 -0.3120 33288TIP3 OH256437 4.559 9.416 3.602 0.6645 -0.4209 -0.1291 33288TIP3 H156438 4.626 9.367 3.649 1.8843 0.8971 -0.4293 33288TIP3 H256439 4.557 9.501 3.646 -2.2431 -1.0134 1.1686 33289TIP3 OH256440 7.313 10.146 0.230 0.4354 0.6724 0.7857 33289TIP3 H156441 7.408 10.138 0.239 0.5429 -0.5953 -0.9575 33289TIP3 H256442 7.279 10.063 0.263 0.3685 -0.9680 -2.8744 33290TIP3 OH256443 4.858 10.531 1.425 -0.0556 0.1618 -0.4522 33290TIP3 H156444 4.850 10.617 1.384 0.1217 -0.7978 -2.6879 33290TIP3 H256445 4.934 10.491 1.382 0.1698 -0.9444 0.8831 33291TIP3 OH256446 1.340 10.536 2.380 -0.2114 -0.0665 -0.1137 33291TIP3 H156447 1.405 10.488 2.327 1.5476 -0.1064 1.9307 33291TIP3 H256448 1.306 10.470 2.440 -0.1882 0.5233 0.5573 33292TIP3 OH256449 3.574 8.101 1.779 -0.3467 0.0016 -0.4948 33292TIP3 H156450 3.517 8.024 1.786 -1.3095 0.8231 1.8404 33292TIP3 H256451 3.579 8.135 1.868 -0.6246 3.1303 -1.5503 33293TIP3 OH256452 10.269 10.131 2.317 0.3955 0.2211 0.4143 33293TIP3 H156453 10.285 10.095 2.404 -0.0715 -0.3417 0.2765 33293TIP3 H256454 10.191 10.085 2.286 1.4039 -0.6670 -0.9070 33294TIP3 OH256455 0.058 10.158 8.779 0.4707 -0.2498 -0.2736 33294TIP3 H156456 0.120 10.094 8.745 1.6221 0.7261 -0.0367 33294TIP3 H256457 0.020 10.199 8.701 -0.1385 -1.0610 -0.4227 33295TIP3 OH256458 1.298 7.843 12.849 0.2355 0.5310 0.4886 33295TIP3 H156459 1.392 7.824 12.850 0.0184 -1.1639 -2.1557 33295TIP3 H256460 1.284 7.888 12.765 -1.2347 1.4359 1.1831 33296TIP3 OH256461 6.660 10.559 0.620 0.2723 -0.5248 -0.2570 33296TIP3 H156462 6.614 10.517 0.548 0.8075 -1.8591 0.1490 33296TIP3 H256463 6.600 10.551 0.694 1.1894 -2.4968 0.3377 33297TIP3 OH256464 6.132 10.288 2.728 -0.3485 -0.2465 0.9867 33297TIP3 H156465 6.201 10.344 2.763 0.1305 1.1558 -1.8932 33297TIP3 H256466 6.178 10.217 2.683 -0.6380 0.6900 -0.9386 33298TIP3 OH256467 8.272 3.220 1.936 -0.0567 -0.0430 0.3965 33298TIP3 H156468 8.190 3.261 1.961 -0.4815 -0.9524 0.5520 33298TIP3 H256469 8.339 3.269 1.983 -0.6079 0.0367 1.1167 33299TIP3 OH256470 10.581 2.793 2.656 -0.0068 -0.1759 -0.1842 33299TIP3 H156471 10.541 2.709 2.678 0.3752 0.3423 3.0000 33299TIP3 H256472 10.669 2.789 2.695 -0.6152 2.2620 1.7107 33300TIP3 OH256473 10.555 4.970 10.823 -0.3220 -0.5972 0.7575 33300TIP3 H156474 10.610 5.010 10.890 0.9710 0.7473 -1.0019 33300TIP3 H256475 10.471 4.953 10.867 0.5033 0.1014 2.7088 33301TIP3 OH256476 9.516 8.385 3.144 -0.0602 -0.7416 0.7834 33301TIP3 H156477 9.519 8.312 3.082 -0.9037 0.6350 -0.9767 33301TIP3 H256478 9.449 8.360 3.207 1.1842 -2.4068 1.5242 33302TIP3 OH256479 10.085 7.504 1.818 -0.3946 -0.5060 0.0219 33302TIP3 H156480 10.071 7.579 1.760 1.0994 -0.2156 0.0040 33302TIP3 H256481 10.066 7.537 1.906 0.6573 0.0286 0.0628 33303TIP3 OH256482 7.309 8.221 11.542 0.2969 -0.4561 0.0938 33303TIP3 H156483 7.334 8.302 11.586 0.6952 -0.1321 -0.7152 33303TIP3 H256484 7.264 8.249 11.463 0.3321 -1.0279 -0.1357 33304TIP3 OH256485 6.662 5.755 10.117 -0.0281 -0.3591 0.0545 33304TIP3 H156486 6.639 5.824 10.055 -0.5344 -0.1217 0.4961 33304TIP3 H256487 6.581 5.740 10.168 -0.1335 -1.7301 -0.4638 33305TIP3 OH256488 7.679 6.626 13.245 -0.6087 0.0385 0.5736 33305TIP3 H156489 7.703 6.537 13.271 -0.0326 0.1558 0.4553 33305TIP3 H256490 7.604 6.615 13.186 0.7032 -0.5244 -1.0661 33306TIP3 OH256491 8.328 9.597 9.023 0.6597 0.1981 0.5284 33306TIP3 H156492 8.282 9.645 8.954 0.9841 0.4192 0.4595 33306TIP3 H256493 8.412 9.643 9.031 1.0938 -0.5323 0.2587 33307TIP3 OH256494 6.905 7.726 2.001 -0.2413 -0.0151 -0.1908 33307TIP3 H156495 6.841 7.704 1.933 -0.6680 1.1527 -0.2038 33307TIP3 H256496 6.983 7.676 1.978 -0.8385 -0.7438 -0.7156 33308TIP3 OH256497 1.720 7.213 5.232 -0.3709 -0.7346 -0.2359 33308TIP3 H156498 1.747 7.149 5.167 -0.0087 0.4223 -1.2661 33308TIP3 H256499 1.633 7.185 5.259 0.2718 -2.3488 0.2846 33309TIP3 OH256500 10.487 7.017 12.013 -0.4994 0.5586 0.4407 33309TIP3 H156501 10.583 7.015 12.010 -0.5076 -0.9209 0.3924 33309TIP3 H256502 10.460 6.937 11.967 -1.7188 0.2226 1.6881 33310TIP3 OH256503 10.506 9.961 2.301 0.2399 0.5441 -0.0255 33310TIP3 H156504 10.593 9.931 2.275 1.0488 0.9457 2.0602 33310TIP3 H256505 10.454 9.881 2.306 0.6444 0.2263 -0.6360 33311TIP3 OH256506 5.383 3.454 13.311 0.3958 0.2508 0.1846 33311TIP3 H156507 5.394 3.430 13.403 0.7523 0.3334 0.1628 33311TIP3 H256508 5.289 3.448 13.296 0.3841 -0.2155 0.4324 33312TIP3 OH256509 1.962 3.046 1.655 0.2579 0.3526 -0.5190 33312TIP3 H156510 1.910 3.057 1.575 0.5943 -1.2189 -0.9905 33312TIP3 H256511 1.937 2.959 1.688 1.9841 -0.1203 -0.3457 33313TIP3 OH256512 7.263 2.531 3.351 0.8606 -0.4606 -0.3399 33313TIP3 H156513 7.231 2.515 3.440 -3.3411 0.5474 -1.4596 33313TIP3 H256514 7.248 2.448 3.305 -0.2537 0.0297 -0.8908 33314TIP3 OH256515 10.840 10.797 3.754 0.2055 -0.4360 0.2568 33314TIP3 H156516 10.771 10.769 3.695 1.0537 1.3292 -1.7136 33314TIP3 H256517 10.908 10.731 3.745 -0.3921 -1.1270 0.6877 33315TIP3 OH256518 11.005 4.774 11.335 -0.1719 -0.4782 0.1466 33315TIP3 H156519 11.022 4.853 11.385 -1.3054 0.0454 -0.2526 33315TIP3 H256520 10.913 4.781 11.310 0.1166 -1.1611 -1.2322 33316TIP3 OH256521 2.012 2.012 11.838 -0.5352 0.0755 -0.2197 33316TIP3 H156522 1.939 1.972 11.791 -0.7140 -0.8585 0.7948 33316TIP3 H256523 2.071 2.043 11.769 0.8076 -4.0619 -1.2766 33317TIP3 OH256524 8.529 0.966 1.580 0.2429 0.0645 0.6689 33317TIP3 H156525 8.539 0.994 1.489 0.4514 -1.0003 0.3458 33317TIP3 H256526 8.445 0.920 1.582 0.2888 -0.0067 0.9881 33318TIP3 OH256527 8.408 10.796 4.547 -0.2614 0.5732 -0.2048 33318TIP3 H156528 8.458 10.839 4.616 -1.1064 0.4424 0.5084 33318TIP3 H256529 8.402 10.705 4.576 -0.1211 0.3873 -0.7501 33319TIP3 OH256530 2.951 5.376 13.490 0.1235 -0.0737 -0.3351 33319TIP3 H156531 2.927 5.446 13.430 2.1577 1.3676 0.4431 33319TIP3 H256532 2.881 5.375 13.555 -0.7387 0.1101 -1.2282 33320TIP3 OH256533 0.087 4.440 9.469 -0.4028 0.1907 -0.0050 33320TIP3 H156534 0.068 4.525 9.508 -0.9327 0.4561 -0.8144 33320TIP3 H256535 0.007 4.416 9.423 -2.0629 -2.9327 3.9007 33321TIP3 OH256536 0.243 1.221 0.136 -0.6768 -0.2148 -0.2329 33321TIP3 H156537 0.258 1.314 0.153 -1.2839 -0.1172 -0.1917 33321TIP3 H256538 0.201 1.188 0.216 0.9471 -0.8955 0.3768 33322TIP3 OH256539 1.423 1.008 3.860 -0.0120 -0.6116 0.0889 33322TIP3 H156540 1.439 0.939 3.924 1.5993 -0.8373 -0.5210 33322TIP3 H256541 1.391 0.962 3.782 -0.2457 -0.5158 0.1252 33323TIP3 OH256542 8.797 8.081 2.482 0.0741 0.0547 0.0319 33323TIP3 H156543 8.836 8.010 2.431 1.1603 0.4354 0.3015 33323TIP3 H256544 8.707 8.086 2.451 0.5950 0.0105 -1.5821 33324TIP3 OH256545 11.203 3.284 2.158 0.3984 -0.0463 0.1225 33324TIP3 H156546 11.256 3.213 2.123 0.7507 0.8935 -1.3111 33324TIP3 H256547 11.265 3.342 2.200 0.1400 -0.4322 1.0653 33325TIP3 OH256548 3.565 10.943 11.135 0.6750 -0.1337 -0.5126 33325TIP3 H156549 3.557 10.998 11.057 0.5317 0.7907 0.1378 33325TIP3 H256550 3.621 10.993 11.194 2.1331 -1.5217 -0.6134 33326TIP3 OH256551 5.213 9.427 10.843 -0.2857 0.3456 0.6096 33326TIP3 H156552 5.220 9.357 10.907 -1.1721 -0.5290 -0.2114 33326TIP3 H256553 5.297 9.472 10.847 0.6085 -1.2524 0.6081 33327TIP3 OH256554 9.707 8.258 9.955 0.5312 0.4312 -0.4934 33327TIP3 H156555 9.641 8.276 10.023 2.2000 -1.5333 1.8240 33327TIP3 H256556 9.786 8.301 9.987 1.8735 -2.1618 -0.0563 33328TIP3 OH256557 1.698 6.816 0.581 0.4862 0.4506 -0.4947 33328TIP3 H156558 1.746 6.750 0.631 0.6244 -0.4908 -1.7936 33328TIP3 H256559 1.710 6.789 0.489 -1.4242 0.9288 -0.9339 33329TIP3 OH256560 5.773 6.810 2.021 -0.1000 0.4099 0.2416 33329TIP3 H156561 5.861 6.820 2.058 0.4239 -0.3268 -0.7331 33329TIP3 H256562 5.744 6.725 2.054 0.2447 -0.1075 -0.7308 33330TIP3 OH256563 11.341 1.943 1.275 0.4223 0.5033 -0.5024 33330TIP3 H156564 11.397 1.947 1.352 0.8273 1.8659 -0.8300 33330TIP3 H256565 11.370 2.017 1.221 0.3958 -0.6299 -2.1269 33331TIP3 OH256566 9.733 6.808 12.185 -0.4594 0.2096 0.3011 33331TIP3 H156567 9.789 6.738 12.152 -1.4167 0.2259 -1.4706 33331TIP3 H256568 9.645 6.771 12.184 -0.7334 0.8149 1.1858 33332TIP3 OH256569 0.553 7.901 4.846 0.5773 0.0042 0.4333 33332TIP3 H156570 0.564 7.996 4.845 0.6168 0.0409 1.7109 33332TIP3 H256571 0.466 7.886 4.809 -1.1119 0.8889 3.6755 33333TIP3 OH256572 6.939 7.180 3.276 0.0985 -0.3366 0.2171 33333TIP3 H156573 6.846 7.185 3.257 -0.1057 -2.0730 0.6123 33333TIP3 H256574 6.949 7.219 3.362 -0.0188 1.1509 -0.4130 33334TIP3 OH256575 2.457 5.710 9.954 0.4236 -0.3619 -0.0046 33334TIP3 H156576 2.372 5.754 9.943 0.4604 -0.4789 -0.8469 33334TIP3 H256577 2.517 5.779 9.982 0.9352 0.6524 -3.1575 33335TIP3 OH256578 9.624 9.783 10.566 0.0985 0.2938 0.0123 33335TIP3 H156579 9.585 9.774 10.653 0.5766 0.8118 0.2881 33335TIP3 H256580 9.586 9.711 10.516 0.0187 -0.1833 0.7280 33336TIP3 OH256581 10.741 11.078 4.116 0.0821 -0.0944 0.0433 33336TIP3 H156582 10.715 10.997 4.074 -1.8505 0.4855 0.0034 33336TIP3 H256583 10.723 11.064 4.209 0.4227 0.0420 0.1324 33337TIP3 OH256584 1.532 10.595 1.382 -0.4433 -0.2590 -0.2737 33337TIP3 H156585 1.562 10.636 1.300 -1.3686 0.5359 -0.2319 33337TIP3 H256586 1.437 10.601 1.378 -0.5830 -1.9685 -0.0179 33338TIP3 OH256587 3.129 9.678 2.993 -0.0042 -0.2350 -0.3797 33338TIP3 H156588 3.107 9.771 2.984 0.9579 0.0989 0.4760 33338TIP3 H256589 3.224 9.676 2.978 0.1047 -0.9681 0.3862 33339TIP3 OH256590 0.344 3.427 13.221 -0.5454 -0.7233 0.4524 33339TIP3 H156591 0.422 3.467 13.259 -0.9962 0.4334 0.2023 33339TIP3 H256592 0.357 3.434 13.127 -1.0873 -0.2247 0.4070 33340TIP3 OH256593 6.528 9.660 0.377 -0.0487 0.2393 0.8604 33340TIP3 H156594 6.481 9.616 0.306 3.1372 -0.8281 -0.7909 33340TIP3 H256595 6.591 9.595 0.408 1.7078 2.1375 1.5209 33341TIP3 OH256596 1.676 10.796 2.650 0.1368 0.0596 0.2426 33341TIP3 H156597 1.676 10.885 2.683 -0.3210 0.1054 0.1357 33341TIP3 H256598 1.704 10.804 2.559 1.6146 -0.0943 0.6576 33342TIP3 OH256599 6.703 1.476 1.638 0.3927 -0.5700 -0.3910 33342TIP3 H156600 6.636 1.409 1.650 0.6003 -0.2922 3.5323 33342TIP3 H256601 6.656 1.550 1.600 -0.7282 -1.4825 -0.8602 33343TIP3 OH256602 0.373 7.213 0.396 0.5726 -0.2188 0.4429 33343TIP3 H156603 0.279 7.228 0.381 0.3917 1.1197 2.5226 33343TIP3 H256604 0.377 7.129 0.442 0.3380 -0.0147 0.8412 33344TIP3 OH256605 1.071 2.433 2.987 -0.3193 0.1350 -1.0693 33344TIP3 H156606 1.129 2.507 3.006 -0.3351 -0.4829 1.7441 33344TIP3 H256607 1.027 2.458 2.906 1.3177 2.1721 -1.4340 33345TIP3 OH256608 7.132 11.100 2.005 0.4873 0.0453 -0.0647 33345TIP3 H156609 7.183 11.132 2.080 -0.2623 -2.7310 1.7986 33345TIP3 H256610 7.046 11.140 2.016 1.3721 2.6091 -1.6896 33346TIP3 OH256611 8.144 6.460 10.537 0.2294 0.2459 0.6653 33346TIP3 H156612 8.204 6.534 10.528 0.5907 -0.0830 0.3208 33346TIP3 H256613 8.200 6.383 10.527 -0.4577 -0.0680 -1.3481 33347TIP3 OH256614 0.165 1.820 9.355 0.1474 0.4015 0.7587 33347TIP3 H156615 0.173 1.732 9.318 -0.3936 -0.1797 1.9555 33347TIP3 H256616 0.252 1.839 9.391 0.8896 1.2681 -1.3522 33348TIP3 OH256617 6.300 7.843 13.155 0.5473 -0.1023 0.1550 33348TIP3 H156618 6.267 7.847 13.244 -3.3483 1.2362 -1.1346 33348TIP3 H256619 6.334 7.754 13.146 1.9665 0.0133 3.1428 33349TIP3 OH256620 0.960 9.314 2.822 0.0648 -0.6294 -0.7256 33349TIP3 H156621 1.006 9.270 2.893 -0.4917 0.4964 0.3748 33349TIP3 H256622 1.023 9.378 2.789 -0.2929 0.1573 0.0546 33350TIP3 OH256623 1.145 2.878 13.161 -0.5425 1.1287 -0.6286 33350TIP3 H156624 1.226 2.872 13.111 -0.4985 -0.8075 -0.4045 33350TIP3 H256625 1.173 2.892 13.251 -0.2432 -1.9091 -0.1412 33351TIP3 OH256626 1.292 8.728 2.903 -1.1907 0.1157 0.3300 33351TIP3 H156627 1.358 8.675 2.948 -1.0359 0.1649 0.1666 33351TIP3 H256628 1.240 8.767 2.973 -1.0440 0.0784 0.4607 33352TIP3 OH256629 11.130 4.528 5.002 -0.3703 -0.5667 -0.6181 33352TIP3 H156630 11.137 4.599 4.938 -0.3914 -0.1075 -0.1212 33352TIP3 H256631 11.134 4.572 5.087 0.8115 -1.2576 -0.2860 33353TIP3 OH256632 0.542 10.474 12.980 0.6445 -0.1143 0.0328 33353TIP3 H156633 0.634 10.479 13.004 0.3198 -0.8553 1.6370 33353TIP3 H256634 0.520 10.561 12.948 1.7546 0.2393 0.2002 33354TIP3 OH256635 10.839 9.449 1.051 -0.0177 0.1287 -0.0896 33354TIP3 H156636 10.843 9.529 1.104 2.2730 0.0613 -0.0920 33354TIP3 H256637 10.747 9.423 1.055 -0.9160 2.8995 -0.3079 33355TIP3 OH256638 11.336 9.660 2.064 -0.9489 -0.2739 -0.2493 33355TIP3 H156639 11.311 9.729 2.126 -0.5141 0.2489 -0.6428 33355TIP3 H256640 11.432 9.659 2.067 -0.8831 0.3296 -1.5179 33356TIP3 OH256641 5.094 1.544 11.044 0.6864 -0.3640 -0.5227 33356TIP3 H156642 5.003 1.514 11.045 0.2591 0.8822 0.5481 33356TIP3 H256643 5.129 1.515 11.129 1.0366 -0.0922 -0.5737 33357TIP3 OH256644 7.473 1.400 13.054 -0.6970 -0.1023 0.1688 33357TIP3 H156645 7.474 1.387 12.959 0.2615 -1.1890 0.3134 33357TIP3 H256646 7.410 1.336 13.086 -1.7076 0.8751 0.2093 33358TIP3 OH256647 8.272 10.676 1.429 -0.1970 0.7204 -0.4855 33358TIP3 H156648 8.283 10.675 1.334 1.2151 -0.9752 -0.3558 33358TIP3 H256649 8.202 10.739 1.444 -1.2098 0.2393 -2.7276 33359TIP3 OH256650 10.918 8.887 3.526 0.4066 0.3604 -0.2272 33359TIP3 H156651 10.889 8.800 3.553 -2.5392 1.4450 0.4939 33359TIP3 H256652 11.001 8.872 3.481 0.1287 -2.7641 0.0976 33360TIP3 OH256653 0.046 0.048 3.778 -0.0312 -0.4783 -0.3197 33360TIP3 H156654 0.115 0.095 3.731 -2.0285 0.4674 -2.4773 33360TIP3 H256655 0.001 -0.002 3.711 -2.7817 0.6238 0.5802 33361TIP3 OH256656 1.251 0.184 4.813 0.3607 -0.1372 0.6315 33361TIP3 H156657 1.258 0.245 4.740 -0.2975 -0.4871 0.2688 33361TIP3 H256658 1.166 0.202 4.852 -0.9941 -2.3852 -0.9676 33362TIP3 OH256659 8.512 2.199 4.813 -0.3937 -0.2400 -0.1313 33362TIP3 H156660 8.540 2.229 4.899 0.0773 0.9991 -0.7066 33362TIP3 H256661 8.587 2.151 4.779 -0.8861 -1.5042 0.4784 33363TIP3 OH256662 0.602 7.966 2.713 -0.2470 -0.1061 -0.2236 33363TIP3 H156663 0.697 7.964 2.700 -0.3302 -2.4054 -0.7846 33363TIP3 H256664 0.570 8.023 2.644 0.7622 1.4668 0.5354 33364TIP3 OH256665 2.296 5.058 11.094 0.1720 -0.0710 0.1758 33364TIP3 H156666 2.296 5.133 11.153 0.6225 -0.4657 0.6973 33364TIP3 H256667 2.387 5.027 11.095 -0.0914 -0.8698 0.3007 33365TIP3 OH256668 2.609 7.561 11.103 -0.1740 -0.3052 0.3260 33365TIP3 H156669 2.517 7.567 11.074 -0.4070 0.9072 1.2307 33365TIP3 H256670 2.651 7.507 11.036 -1.7294 -1.6498 0.3713 33366TIP3 OH256671 9.241 8.759 1.701 0.3749 -0.3187 0.2547 33366TIP3 H156672 9.181 8.806 1.644 -1.1314 -1.0565 1.1778 33366TIP3 H256673 9.264 8.681 1.651 -0.5677 -0.7272 0.4323 33367TIP3 OH256674 0.757 5.653 12.664 0.2314 0.2917 0.0668 33367TIP3 H156675 0.738 5.705 12.741 1.2864 -2.1064 2.0803 33367TIP3 H256676 0.673 5.645 12.619 -0.7817 0.3900 1.8619 33368TIP3 OH256677 10.580 0.611 2.551 -0.3392 0.1279 0.2978 33368TIP3 H156678 10.670 0.620 2.521 -0.0095 0.1793 1.2688 33368TIP3 H256679 10.572 0.519 2.576 -0.6245 0.0745 0.0244 33369TIP3 OH256680 10.770 2.655 3.876 -0.5256 0.0009 0.2568 33369TIP3 H156681 10.858 2.621 3.891 -0.0680 0.5241 -1.1507 33369TIP3 H256682 10.749 2.628 3.787 -1.6512 0.2155 0.4417 33370TIP3 OH256683 5.575 7.149 10.826 -0.2894 -0.4569 -0.3659 33370TIP3 H156684 5.601 7.077 10.884 0.3449 -0.6904 -0.9296 33370TIP3 H256685 5.657 7.192 10.804 -0.5431 -0.2782 -0.9680 33371TIP3 OH256686 8.849 5.170 13.489 -0.1601 -0.1730 -0.0421 33371TIP3 H156687 8.910 5.182 13.561 0.8988 -0.0947 -0.9302 33371TIP3 H256688 8.806 5.086 13.507 -1.6117 0.8887 1.8654 33372TIP3 OH256689 7.199 8.266 0.074 -0.5255 0.1677 0.8035 33372TIP3 H156690 7.184 8.316 0.155 -1.7486 -0.9812 1.3254 33372TIP3 H256691 7.125 8.289 0.018 -0.9910 -0.8660 0.9712 33373TIP3 OH256692 9.489 0.456 8.898 0.0455 -0.0389 -0.1186 33373TIP3 H156693 9.437 0.453 8.818 -1.0625 -0.0905 0.5933 33373TIP3 H256694 9.542 0.376 8.896 -0.4798 -0.3777 -0.4639 33374TIP3 OH256695 9.221 5.677 13.064 0.1230 -0.2238 0.4144 33374TIP3 H156696 9.272 5.633 13.132 -0.8548 -1.5751 0.3145 33374TIP3 H256697 9.164 5.608 13.028 -0.4345 0.8026 -0.7527 33375TIP3 OH256698 7.864 5.067 12.270 -0.1214 -0.2219 -0.3405 33375TIP3 H156699 7.914 5.097 12.345 -0.7043 -2.4526 1.0552 33375TIP3 H256700 7.928 5.062 12.199 0.5599 1.4098 0.1163 33376TIP3 OH256701 10.135 8.423 3.896 -0.3752 -0.2620 -0.7395 33376TIP3 H156702 10.096 8.426 3.809 1.0461 0.0804 -1.4091 33376TIP3 H256703 10.118 8.510 3.933 -0.6372 -0.2741 -0.8294 33377TIP3 OH256704 5.675 9.003 0.210 0.1477 0.1894 0.3766 33377TIP3 H156705 5.714 9.058 0.278 -0.3129 -1.6287 2.1922 33377TIP3 H256706 5.611 9.060 0.167 0.1363 1.2732 1.7646 33378TIP3 OH256707 7.214 9.467 1.553 0.3261 -0.2129 0.0202 33378TIP3 H156708 7.231 9.498 1.642 -1.0663 -0.9641 0.5880 33378TIP3 H256709 7.161 9.536 1.513 -0.9162 -0.8091 0.5526 33379TIP3 OH256710 8.243 8.316 2.546 -1.4093 0.1404 0.0164 33379TIP3 H156711 8.181 8.348 2.611 -2.6058 -1.7629 -0.1276 33379TIP3 H256712 8.318 8.376 2.553 -2.8891 2.0136 0.7477 33380TIP3 OH256713 9.829 6.323 0.829 0.1141 -0.4639 -0.2159 33380TIP3 H156714 9.820 6.246 0.886 0.9375 0.6973 1.5528 33380TIP3 H256715 9.903 6.372 0.866 -1.1367 1.7933 -0.5455 33381TIP3 OH256716 5.847 2.988 1.920 -0.2572 -0.3291 -0.6188 33381TIP3 H156717 5.891 2.931 1.857 0.1922 -0.8068 0.1156 33381TIP3 H256718 5.760 3.002 1.882 -0.0758 -0.8047 -1.2300 33382TIP3 OH256719 3.982 8.702 1.246 0.5685 0.3649 0.3043 33382TIP3 H156720 3.908 8.649 1.217 1.4071 0.2556 -1.8679 33382TIP3 H256721 4.048 8.691 1.177 2.6004 0.5126 2.1154 33383TIP3 OH256722 3.180 0.864 4.170 -0.1936 0.2853 0.0838 33383TIP3 H156723 3.226 0.929 4.117 -0.1586 2.0514 2.1431 33383TIP3 H256724 3.092 0.860 4.133 0.6314 -0.7689 -1.9140 33384TIP3 OH256725 5.844 10.138 10.968 -0.0813 -0.2664 -0.7416 33384TIP3 H156726 5.802 10.052 10.968 0.9082 -0.7661 -0.1990 33384TIP3 H256727 5.838 10.167 11.059 0.4094 -0.1777 -0.7341 33385TIP3 OH256728 1.558 10.903 4.474 0.5630 0.2625 0.6262 33385TIP3 H156729 1.519 10.983 4.438 -0.0243 -1.0452 -1.9118 33385TIP3 H256730 1.488 10.864 4.527 -1.0990 -1.0375 -2.2640 33386TIP3 OH256731 10.741 0.427 1.630 0.5585 0.0299 -0.3662 33386TIP3 H156732 10.796 0.453 1.556 1.1611 0.3764 0.1886 33386TIP3 H256733 10.794 0.448 1.707 -0.3354 0.3129 0.1809 33387TIP3 OH256734 4.000 5.097 4.187 -0.3817 -0.6082 0.7975 33387TIP3 H156735 3.942 5.038 4.236 1.0540 -2.5622 0.2366 33387TIP3 H256736 3.945 5.132 4.117 -1.5849 -0.2730 1.8691 33388TIP3 OH256737 3.588 8.312 0.974 0.1107 0.1670 -0.3094 33388TIP3 H156738 3.630 8.309 1.060 0.5005 -0.7476 -0.5160 33388TIP3 H256739 3.653 8.275 0.914 -0.2176 0.6378 -0.9785 33389TIP3 OH256740 10.742 9.468 0.083 0.1805 0.4408 0.2815 33389TIP3 H156741 10.762 9.561 0.078 0.5691 0.2986 -2.0093 33389TIP3 H256742 10.698 9.448 -0.000 -1.4601 -1.0976 1.4267 33390TIP3 OH256743 8.504 9.095 11.974 0.2057 0.1181 0.2360 33390TIP3 H156744 8.483 9.005 11.951 -1.0499 0.6781 -0.9941 33390TIP3 H256745 8.432 9.124 12.030 0.0698 0.6385 -0.1893 33391TIP3 OH256746 10.029 7.830 12.178 -0.4221 -0.2208 -0.8819 33391TIP3 H156747 10.092 7.841 12.107 -1.4205 -1.1508 -1.9561 33391TIP3 H256748 9.961 7.896 12.160 -0.1463 0.2773 -0.1529 33392TIP3 OH256749 8.581 9.641 4.474 -0.4309 -0.4463 -0.0640 33392TIP3 H156750 8.630 9.720 4.497 -0.1648 -0.7892 0.5663 33392TIP3 H256751 8.575 9.591 4.556 -2.3237 -0.1633 0.0049 33393TIP3 OH256752 1.097 10.539 11.707 -0.2634 0.3792 0.1491 33393TIP3 H156753 1.088 10.584 11.791 0.2021 -1.5000 1.2398 33393TIP3 H256754 1.191 10.527 11.696 -0.3317 0.4458 -0.5595 33394TIP3 OH256755 5.030 2.331 11.926 0.5287 0.1899 0.0688 33394TIP3 H156756 5.000 2.372 11.845 -0.3129 0.3255 0.4473 33394TIP3 H256757 4.991 2.244 11.925 0.4079 0.2391 0.3919 33395TIP3 OH256758 8.861 8.300 12.894 0.4042 -0.1985 -0.1070 33395TIP3 H156759 8.917 8.321 12.969 -1.0991 1.4612 0.6351 33395TIP3 H256760 8.773 8.327 12.921 -0.5782 -1.6054 -1.6683 33396TIP3 OH256761 9.066 2.917 3.714 -0.2026 -0.5372 0.6672 33396TIP3 H156762 9.117 2.954 3.786 -0.0494 -1.3745 0.9984 33396TIP3 H256763 9.056 2.989 3.652 -0.2627 0.1690 1.4841 33397TIP3 OH256764 1.330 4.819 1.540 -0.3430 0.5493 -0.2081 33397TIP3 H156765 1.370 4.794 1.623 -1.2466 1.9957 0.6948 33397TIP3 H256766 1.373 4.901 1.516 -0.6832 0.5819 -0.7253 33398TIP3 OH256767 6.600 0.060 13.327 -0.1096 0.6949 0.2541 33398TIP3 H156768 6.652 -0.012 13.362 0.0268 1.2027 1.1154 33398TIP3 H256769 6.636 0.074 13.239 0.3564 0.2018 0.3556 33399TIP3 OH256770 9.740 10.009 10.770 -0.0387 0.3993 -0.1474 33399TIP3 H156771 9.717 10.030 10.861 -0.7973 -3.3023 0.6545 33399TIP3 H256772 9.824 9.965 10.776 0.3120 0.8522 -1.3979 33400TIP3 OH256773 6.580 1.261 1.893 0.6952 0.6078 -0.4911 33400TIP3 H156774 6.670 1.257 1.925 0.1133 -0.0404 1.1966 33400TIP3 H256775 6.588 1.248 1.798 2.2561 -1.2859 -0.1765 33401TIP3 OH256776 6.038 3.152 12.520 -0.5605 -0.1393 -0.3351 33401TIP3 H156777 6.033 3.099 12.600 -1.6752 1.1641 0.4997 33401TIP3 H256778 6.005 3.238 12.546 -0.5407 0.4409 -2.1057 33402TIP3 OH256779 6.552 1.365 2.258 -0.2109 -0.1042 -0.4257 33402TIP3 H156780 6.508 1.301 2.203 0.2445 0.3940 -1.4017 33402TIP3 H256781 6.640 1.328 2.271 -0.3758 -0.3047 0.1162 33403TIP3 OH256782 9.216 7.245 12.751 0.1607 -0.2351 -0.2127 33403TIP3 H156783 9.170 7.227 12.670 -0.5452 3.1920 -0.7160 33403TIP3 H256784 9.302 7.203 12.740 -1.2776 -3.2507 -0.9385 33404TIP3 OH256785 5.754 6.117 3.814 -0.3100 -0.0020 0.5690 33404TIP3 H156786 5.845 6.147 3.810 -0.4394 0.3811 0.4989 33404TIP3 H256787 5.747 6.077 3.900 -0.7747 2.2682 1.6599 33405TIP3 OH256788 4.654 11.144 2.368 0.6014 0.1906 0.0965 33405TIP3 H156789 4.680 11.149 2.276 0.5948 -0.2935 0.0658 33405TIP3 H256790 4.661 11.051 2.390 2.3279 0.5010 1.0785 33406TIP3 OH256791 8.919 3.971 4.034 -0.0207 0.4420 0.2301 33406TIP3 H156792 8.863 4.008 3.965 1.2529 0.5918 -0.7688 33406TIP3 H256793 8.929 4.042 4.097 -1.8855 0.0377 1.0623 33407TIP3 OH256794 10.305 1.747 2.468 0.0114 -0.0929 -0.0561 33407TIP3 H156795 10.251 1.701 2.531 -0.8097 2.6645 1.4240 33407TIP3 H256796 10.262 1.732 2.384 -0.7902 -1.1292 0.5199 33408TIP3 OH256797 7.399 4.102 11.569 0.9537 -0.2734 -0.4865 33408TIP3 H156798 7.342 4.138 11.501 -0.7024 -0.6656 0.6327 33408TIP3 H256799 7.465 4.169 11.584 -0.5093 1.1749 -0.2930 33409TIP3 OH256800 4.241 8.018 12.672 0.3252 -0.7194 0.1811 33409TIP3 H156801 4.200 7.991 12.754 1.0224 -1.5841 0.2573 33409TIP3 H256802 4.183 8.087 12.638 -0.3800 -0.8828 1.0115 33410TIP3 OH256803 1.417 10.435 12.411 -0.4106 0.2051 0.1157 33410TIP3 H156804 1.363 10.393 12.478 -1.1774 0.9273 -0.0257 33410TIP3 H256805 1.486 10.371 12.391 -0.5513 -0.2719 1.1237 33411TIP3 OH256806 8.520 9.321 0.870 -0.2438 0.1233 0.2855 33411TIP3 H156807 8.495 9.296 0.959 1.7955 2.0129 1.4892 33411TIP3 H256808 8.575 9.398 0.881 2.6468 -1.3471 -2.3836 33412TIP3 OH256809 3.305 2.393 4.025 0.1324 -0.0361 0.0546 33412TIP3 H156810 3.222 2.425 3.988 1.4030 1.3003 -1.8467 33412TIP3 H256811 3.339 2.332 3.960 0.7933 -0.3476 0.6761 33413TIP3 OH256812 4.574 10.542 10.814 0.3116 -0.2495 0.3473 33413TIP3 H156813 4.581 10.621 10.868 1.8561 0.4878 -0.8547 33413TIP3 H256814 4.624 10.476 10.863 0.0857 -0.1389 0.7367 33414TIP3 OH256815 8.311 8.709 12.653 0.1985 0.2101 0.2547 33414TIP3 H156816 8.256 8.681 12.579 -1.9679 0.6718 1.5877 33414TIP3 H256817 8.329 8.801 12.636 -1.0557 0.5556 0.6980 33415TIP3 OH256818 3.041 3.790 2.109 0.0948 -0.1061 -0.0055 33415TIP3 H156819 3.056 3.857 2.175 -0.3556 0.7462 -0.7570 33415TIP3 H256820 3.117 3.732 2.117 0.1629 0.1118 1.0935 33416TIP3 OH256821 1.159 4.720 12.454 -0.1638 -0.3423 -0.5756 33416TIP3 H156822 1.228 4.698 12.516 -0.5968 -2.3784 -0.7631 33416TIP3 H256823 1.103 4.782 12.502 0.0457 -1.1234 0.7226 33417TIP3 OH256824 3.879 6.904 2.300 -0.2419 -0.4056 0.3685 33417TIP3 H156825 3.854 6.829 2.354 -1.1598 0.2129 0.8240 33417TIP3 H256826 3.975 6.902 2.298 0.0168 0.9613 4.0854 33418TIP3 OH256827 6.176 7.289 2.180 -0.4130 0.3242 0.4120 33418TIP3 H156828 6.106 7.248 2.231 -2.9334 1.1320 -2.0952 33418TIP3 H256829 6.168 7.382 2.197 -0.9145 0.5515 -0.8939 33419TIP3 OH256830 11.564 5.798 12.345 0.5866 -0.4907 0.2542 33419TIP3 H156831 11.610 5.774 12.264 0.6576 0.7757 -0.1013 33419TIP3 H256832 11.597 5.737 12.410 0.5342 -1.5431 -0.6566 33420TIP3 OH256833 11.131 4.428 4.298 -0.6962 -0.2630 0.1103 33420TIP3 H156834 11.098 4.398 4.383 1.3006 -3.4763 -0.0413 33420TIP3 H256835 11.210 4.374 4.284 1.0538 2.6155 -2.2114 33421TIP3 OH256836 10.179 5.735 12.454 0.0464 -0.4651 0.2289 33421TIP3 H156837 10.220 5.723 12.368 2.3637 -0.0637 1.2091 33421TIP3 H256838 10.109 5.670 12.456 1.8404 -2.5784 -0.8414 33422TIP3 OH256839 8.782 0.282 1.255 -0.4544 -0.1551 -0.3483 33422TIP3 H156840 8.733 0.302 1.176 0.1046 2.2466 -0.1775 33422TIP3 H256841 8.873 0.298 1.232 -0.1908 -0.3482 0.5073 33423TIP3 OH256842 2.560 5.555 1.444 0.0730 -0.2281 -0.5325 33423TIP3 H156843 2.530 5.623 1.383 -0.8910 0.9049 1.1317 33423TIP3 H256844 2.504 5.479 1.424 -1.3517 0.6469 -0.0158 33424TIP3 OH256845 10.919 9.179 10.218 -0.8099 0.0854 0.6153 33424TIP3 H156846 10.856 9.107 10.226 0.2732 -0.7520 2.2622 33424TIP3 H256847 10.968 9.177 10.301 1.1029 0.9556 -0.4353 33425TIP3 OH256848 5.698 3.743 0.598 0.6522 0.3432 0.2051 33425TIP3 H156849 5.631 3.698 0.649 1.2147 -2.5850 -1.4336 33425TIP3 H256850 5.730 3.812 0.657 -1.3869 -0.3295 2.2719 33426TIP3 OH256851 2.953 0.449 9.452 0.0256 -0.0208 0.2483 33426TIP3 H156852 2.945 0.522 9.390 -0.6641 0.1898 0.5857 33426TIP3 H256853 2.982 0.376 9.398 -1.2119 -0.0105 -0.4524 33427TIP3 OH256854 5.520 0.485 9.637 0.1296 -0.2904 -0.0679 33427TIP3 H156855 5.548 0.393 9.629 0.9356 -0.1541 1.0062 33427TIP3 H256856 5.429 0.480 9.664 0.7058 -0.8218 1.9160 33428TIP3 OH256857 10.048 9.248 2.669 -0.0295 -0.0369 0.3355 33428TIP3 H156858 10.045 9.209 2.757 1.1709 -0.3946 0.2415 33428TIP3 H256859 9.995 9.327 2.675 0.1769 0.0273 1.4281 33429TIP3 OH256860 10.889 11.386 1.924 0.5676 0.4838 -0.3910 33429TIP3 H156861 10.913 11.424 1.840 0.0579 1.4174 -0.1267 33429TIP3 H256862 10.815 11.438 1.954 -0.3573 -0.9034 -0.1403 33430TIP3 OH256863 8.601 9.329 9.056 -0.5882 0.2629 -0.3395 33430TIP3 H156864 8.581 9.415 9.093 -0.3113 0.4083 -0.5292 33430TIP3 H256865 8.671 9.345 8.994 1.2253 -0.4333 1.3996 33431TIP3 OH256866 6.761 11.042 8.325 0.3616 -0.3962 -0.0507 33431TIP3 H156867 6.830 11.029 8.259 -0.3721 -1.7858 -0.5752 33431TIP3 H256868 6.680 11.020 8.280 -0.5115 1.6999 0.4271 33432TIP3 OH256869 11.063 0.346 11.644 -0.3787 0.5059 -0.1634 33432TIP3 H156870 11.155 0.342 11.669 -0.7953 1.0605 1.5743 33432TIP3 H256871 11.015 0.335 11.726 -1.8794 -0.2258 -1.0965 33433TIP3 OH256872 7.758 5.719 3.855 0.1702 -0.2134 -0.3122 33433TIP3 H156873 7.696 5.734 3.927 -0.5687 0.4694 -1.0588 33433TIP3 H256874 7.843 5.743 3.891 0.0746 -1.4589 0.8352 33434TIP3 OH256875 0.305 4.327 3.408 -0.0298 -0.4713 0.0736 33434TIP3 H156876 0.376 4.301 3.466 -1.1602 -3.4520 0.2885 33434TIP3 H256877 0.335 4.303 3.320 0.4103 1.1582 -0.2636 33435TIP3 OH256878 7.695 0.105 1.229 0.0045 1.0884 -0.6705 33435TIP3 H156879 7.758 0.064 1.170 0.5203 -0.0641 0.6112 33435TIP3 H256880 7.741 0.182 1.263 -0.0124 1.3291 -1.1836 33436TIP3 OH256881 3.157 9.301 1.501 -0.0893 0.4451 -0.0109 33436TIP3 H156882 3.199 9.367 1.446 -0.1049 -0.5996 -1.3279 33436TIP3 H256883 3.211 9.222 1.490 -0.4924 0.0145 0.9415 33437TIP3 OH256884 10.629 8.208 4.033 -0.2187 -0.0210 0.0024 33437TIP3 H156885 10.546 8.162 4.027 0.5032 -1.1686 -2.1828 33437TIP3 H256886 10.653 8.229 3.943 0.5722 2.7637 0.7439 33438TIP3 OH256887 8.535 5.323 0.443 -0.1887 0.0561 -0.1630 33438TIP3 H156888 8.573 5.395 0.493 -1.2706 -0.0217 0.7979 33438TIP3 H256889 8.514 5.362 0.358 -0.2841 0.7562 0.1712 33439TIP3 OH256890 10.645 1.320 12.176 -0.2118 0.5962 -0.2887 33439TIP3 H156891 10.738 1.307 12.160 -0.7935 -2.6938 -2.0704 33439TIP3 H256892 10.640 1.391 12.240 3.5206 0.3505 0.4700 33440TIP3 OH256893 10.257 3.459 10.410 0.3966 0.2099 0.1267 33440TIP3 H156894 10.343 3.458 10.454 1.6911 0.2937 -2.2385 33440TIP3 H256895 10.269 3.402 10.334 -1.8729 -0.2402 0.0524 33441TIP3 OH256896 5.133 7.894 3.935 -0.2595 0.0376 -0.3950 33441TIP3 H156897 5.157 7.945 3.858 -2.1664 1.9572 0.1792 33441TIP3 H256898 5.128 7.958 4.006 -0.4551 -1.3510 0.9052 33442TIP3 OH256899 10.019 9.871 13.445 0.3225 0.1215 -0.2892 33442TIP3 H156900 9.959 9.849 13.373 0.6112 0.0346 -0.5056 33442TIP3 H256901 10.106 9.849 13.411 0.4064 -0.4689 0.3044 33443TIP3 OH256902 5.025 8.592 12.025 -0.8727 -0.0717 0.0913 33443TIP3 H156903 5.066 8.620 12.107 -1.7694 0.5776 0.3398 33443TIP3 H256904 5.066 8.646 11.958 -0.2142 -0.5266 0.1236 33444TIP3 OH256905 6.583 4.488 2.350 -0.0065 0.3314 0.2594 33444TIP3 H156906 6.536 4.462 2.270 -0.1067 1.9013 -0.2224 33444TIP3 H256907 6.668 4.519 2.319 0.0357 0.7478 0.7822 33445TIP3 OH256908 9.938 9.473 1.000 -0.6640 0.0546 0.3901 33445TIP3 H156909 9.878 9.547 1.006 -1.2234 -0.3441 -0.1720 33445TIP3 H256910 9.882 9.396 1.002 -0.3655 -0.2913 -2.0345 33446TIP3 OH256911 6.615 4.525 1.882 -0.5739 -0.5064 -0.2046 33446TIP3 H156912 6.694 4.525 1.935 0.4524 -0.1963 -1.6877 33446TIP3 H256913 6.598 4.618 1.863 -2.1591 -0.4358 1.2934 33447TIP3 OH256914 8.384 1.722 11.706 -0.2973 -0.3853 0.2235 33447TIP3 H156915 8.298 1.761 11.694 -0.0148 0.4220 0.7752 33447TIP3 H256916 8.376 1.671 11.787 0.1424 0.8972 1.1115 33448TIP3 OH256917 8.006 1.669 13.501 0.3688 -0.1861 0.2504 33448TIP3 H156918 7.934 1.670 13.438 0.9998 -0.6765 -0.4939 33448TIP3 H256919 7.987 1.596 13.558 -0.1878 0.2366 0.6125 33449TIP3 OH256920 6.550 1.086 4.118 0.1414 0.2770 0.3871 33449TIP3 H156921 6.485 1.028 4.159 2.1674 -1.1522 1.7960 33449TIP3 H256922 6.633 1.061 4.160 2.4344 -1.1163 -4.3335 33450TIP3 OH256923 9.944 9.055 4.930 0.1892 -0.0227 0.7226 33450TIP3 H156924 9.860 9.095 4.952 -0.1095 -0.4638 0.3986 33450TIP3 H256925 10.007 9.098 4.987 -0.1297 0.8967 0.3967 33451TIP3 OH256926 9.526 7.272 2.659 0.5435 0.5082 0.1641 33451TIP3 H156927 9.495 7.204 2.599 0.2837 1.7381 -1.1574 33451TIP3 H256928 9.467 7.268 2.733 -0.3189 0.1947 -0.5245 33452TIP3 OH256929 9.398 5.523 10.580 0.4343 0.6374 -1.2169 33452TIP3 H156930 9.400 5.618 10.590 -1.2030 0.5554 0.3271 33452TIP3 H256931 9.318 5.506 10.529 -2.3166 -0.0697 2.8158 33453TIP3 OH256932 8.133 10.548 3.630 0.3107 -0.0563 0.0186 33453TIP3 H156933 8.056 10.599 3.605 0.6082 0.6649 0.5114 33453TIP3 H256934 8.099 10.461 3.649 -0.4908 0.3993 0.8019 33454TIP3 OH256935 9.825 9.093 9.236 -0.0073 -0.4733 0.1904 33454TIP3 H156936 9.910 9.100 9.193 0.2654 -1.5856 0.5143 33454TIP3 H256937 9.773 9.164 9.199 1.1091 0.3242 0.1049 33455TIP3 OH256938 9.693 6.418 13.261 0.1969 0.4934 0.2873 33455TIP3 H156939 9.679 6.406 13.167 1.0933 -0.9658 0.3126 33455TIP3 H256940 9.774 6.370 13.279 0.5674 1.5682 1.6364 33456TIP3 OH256941 9.595 8.327 9.521 -0.1472 -0.0584 -0.2934 33456TIP3 H156942 9.668 8.279 9.559 -0.3823 0.6501 1.1307 33456TIP3 H256943 9.629 8.361 9.439 1.7985 1.8325 1.1875 33457TIP3 OH256944 3.147 9.395 2.033 -0.3518 -0.0713 -0.1118 33457TIP3 H156945 3.140 9.312 2.080 0.5046 -0.9734 -1.5036 33457TIP3 H256946 3.156 9.369 1.941 -0.8153 1.5992 -0.6521 33458TIP3 OH256947 1.786 0.919 3.284 -0.1832 -0.0711 -0.2860 33458TIP3 H156948 1.743 0.961 3.209 -1.4433 1.8103 1.3851 33458TIP3 H256949 1.768 0.825 3.273 -1.7077 0.3271 -1.4959 33459TIP3 OH256950 5.550 11.594 12.723 -0.3519 -0.0308 -0.1054 33459TIP3 H156951 5.538 11.560 12.634 -2.0975 -1.6044 0.6592 33459TIP3 H256952 5.644 11.591 12.737 -0.1661 -1.2391 -1.3684 33460TIP3 OH256953 8.948 10.739 4.979 -0.1317 -0.2810 -0.0064 33460TIP3 H156954 8.854 10.732 4.996 -0.2555 -0.6681 -0.7966 33460TIP3 H256955 8.985 10.659 5.018 -0.5200 -1.5828 -2.1465 33461TIP3 OH256956 9.532 2.771 11.363 -0.7252 0.2165 -0.0825 33461TIP3 H156957 9.620 2.770 11.324 -1.3381 1.7860 -1.6421 33461TIP3 H256958 9.478 2.817 11.299 -2.5513 -0.0786 1.1690 33462TIP3 OH256959 9.158 9.793 13.272 -0.0345 0.2194 -0.0928 33462TIP3 H156960 9.201 9.813 13.355 -0.1040 0.1376 -0.0374 33462TIP3 H256961 9.148 9.878 13.229 0.5938 0.1930 -0.3033 33463TIP3 OH256962 10.960 7.856 2.978 -0.4929 -0.5465 -0.0538 33463TIP3 H156963 10.888 7.916 2.996 -1.0382 -1.2576 0.1821 33463TIP3 H256964 10.940 7.820 2.891 0.5649 0.6427 -0.8110 33464TIP3 OH256965 8.855 8.470 2.694 -0.1966 -0.1233 0.3632 33464TIP3 H156966 8.854 8.459 2.599 -0.1132 1.3682 0.1508 33464TIP3 H256967 8.774 8.429 2.724 -0.1115 -0.8123 -0.3204 33465TIP3 OH256968 2.538 9.410 3.834 0.1588 -0.2180 -0.0595 33465TIP3 H156969 2.605 9.450 3.779 -0.7556 0.3776 -0.7715 33465TIP3 H256970 2.549 9.452 3.920 2.1229 -1.7422 0.4957 33466TIP3 OH256971 9.351 10.492 12.340 -0.0291 0.0919 -0.6068 33466TIP3 H156972 9.439 10.499 12.376 1.3405 -1.6490 -3.2965 33466TIP3 H256973 9.309 10.423 12.392 0.7724 -0.2048 -0.3412 33467TIP3 OH256974 8.889 9.067 4.416 0.6064 -0.1957 -0.0354 33467TIP3 H156975 8.915 9.134 4.353 1.7730 0.5850 1.2253 33467TIP3 H256976 8.820 9.108 4.469 0.4240 -0.4441 -0.0798 33468TIP3 OH256977 5.603 10.842 1.346 0.5201 0.1921 0.0301 33468TIP3 H156978 5.538 10.912 1.351 0.8434 0.4914 0.0507 33468TIP3 H256979 5.660 10.857 1.422 0.6052 -0.0791 0.0207 33469TIP3 OH256980 8.459 4.864 3.189 0.1680 -0.4284 -0.1551 33469TIP3 H156981 8.536 4.812 3.215 -0.5390 -1.4606 -0.0442 33469TIP3 H256982 8.478 4.952 3.219 1.4665 -0.5847 -0.4483 33470TIP3 OH256983 8.136 3.159 0.331 0.1333 0.4056 -0.1592 33470TIP3 H156984 8.142 3.246 0.292 2.7135 0.1608 -0.4201 33470TIP3 H256985 8.178 3.101 0.268 -0.9117 -0.9573 0.3483 33471TIP3 OH256986 6.928 0.997 2.076 -0.5382 -0.7945 -0.0152 33471TIP3 H156987 6.847 1.037 2.044 -0.5611 -0.5242 0.3653 33471TIP3 H256988 6.915 0.903 2.066 -0.3741 -0.7021 -1.1818 33472TIP3 OH256989 8.121 7.669 12.062 0.5400 -0.4271 -0.0843 33472TIP3 H156990 8.196 7.679 12.121 1.8917 1.3139 -1.9464 33472TIP3 H256991 8.155 7.615 11.990 -1.2232 -2.9378 0.8238 33473TIP3 OH256992 3.088 7.307 3.979 0.2758 0.0484 -0.6488 33473TIP3 H156993 3.041 7.332 3.899 -0.2581 0.4902 -0.2019 33473TIP3 H256994 3.024 7.256 4.029 1.2283 -2.0360 -1.4029 33474TIP3 OH256995 8.000 0.335 0.328 0.4217 -1.0965 -0.5080 33474TIP3 H156996 8.021 0.287 0.248 1.1271 -1.9667 0.1803 33474TIP3 H256997 7.916 0.297 0.357 -0.1018 -0.4158 -1.1019 33475TIP3 OH256998 5.418 9.165 3.014 -0.0180 -0.4965 0.3008 33475TIP3 H156999 5.340 9.207 3.050 -0.1678 -2.1773 2.1047 33475TIP3 H257000 5.492 9.213 3.052 -0.1420 0.3256 -0.4569 33476TIP3 OH257001 1.524 0.723 9.446 0.0220 -0.1177 0.1165 33476TIP3 H157002 1.471 0.735 9.368 1.9881 1.2005 -1.1129 33476TIP3 H257003 1.508 0.632 9.472 -1.7704 -0.1577 -0.9423 33477TIP3 OH257004 10.563 3.306 10.127 -0.1823 0.4433 0.4009 33477TIP3 H157005 10.468 3.321 10.122 -0.3322 -0.4178 0.3714 33477TIP3 H257006 10.593 3.310 10.036 -0.7565 -2.4599 -0.0260 33478TIP3 OH257007 6.480 5.213 9.982 0.2520 -0.3176 0.1181 33478TIP3 H157008 6.555 5.164 9.951 1.4315 0.8789 0.9511 33478TIP3 H257009 6.508 5.305 9.978 -1.5822 0.2663 -0.6498 33479TIP3 OH257010 8.425 8.293 0.457 0.8524 0.1904 -0.2505 33479TIP3 H157011 8.399 8.216 0.406 -1.7587 -0.7636 2.2522 33479TIP3 H257012 8.418 8.366 0.394 0.9389 -1.2627 -2.0328 33480TIP3 OH257013 1.434 10.868 13.175 -0.4456 -0.1283 -0.5247 33480TIP3 H157014 1.423 10.952 13.221 -1.3414 -1.1682 1.2509 33480TIP3 H257015 1.369 10.810 13.215 -1.1145 -1.2063 -2.9560 33481TIP3 OH257016 6.166 1.371 11.158 -0.2516 0.1097 0.4747 33481TIP3 H157017 6.108 1.433 11.202 -1.8441 -1.6493 0.9953 33481TIP3 H257018 6.233 1.351 11.223 -0.8360 -0.1548 1.0111 33482TIP3 OH257019 10.930 0.774 1.513 -0.2308 0.4728 -0.0363 33482TIP3 H157020 10.944 0.713 1.584 0.1392 0.5295 -0.0602 33482TIP3 H257021 10.850 0.822 1.537 0.0932 0.7401 0.5144 33483TIP3 OH257022 10.936 9.169 8.365 -0.1863 0.1472 -0.6732 33483TIP3 H157023 10.864 9.107 8.374 -0.4792 0.5861 0.0929 33483TIP3 H257024 10.904 9.249 8.406 0.5265 0.5228 -0.8327 33484TIP3 OH257025 6.122 1.393 9.376 -0.2339 -0.5487 -0.6523 33484TIP3 H157026 6.041 1.418 9.332 -1.5874 -1.4661 1.2161 33484TIP3 H257027 6.154 1.318 9.326 0.0420 0.4020 -1.9822 33485TIP3 OH257028 1.737 10.716 0.964 0.0029 0.0961 0.0490 33485TIP3 H157029 1.732 10.621 0.978 1.3409 0.0392 0.3340 33485TIP3 H257030 1.689 10.754 1.037 0.3759 -0.3505 0.5318 33486TIP3 OH257031 2.580 6.972 11.491 -0.0459 -0.0541 0.2472 33486TIP3 H157032 2.670 6.974 11.459 -0.6106 -1.4427 -1.6068 33486TIP3 H257033 2.554 7.064 11.497 0.5212 0.3171 -2.2319 33487TIP3 OH257034 7.708 8.787 9.742 0.0944 -0.8712 -0.1261 33487TIP3 H157035 7.670 8.793 9.655 0.6937 -1.1575 -0.4098 33487TIP3 H257036 7.649 8.839 9.797 0.1987 0.0542 -0.8595 33488TIP3 OH257037 3.670 9.725 12.631 0.3904 0.0968 -0.4113 33488TIP3 H157038 3.671 9.637 12.669 -0.0181 0.5488 0.6993 33488TIP3 H257039 3.745 9.769 12.672 -0.2154 0.6787 0.0894 33489TIP3 OH257040 6.622 7.271 4.379 0.3831 0.1025 -0.5828 33489TIP3 H157041 6.600 7.197 4.436 3.2973 1.1199 2.1665 33489TIP3 H257042 6.640 7.231 4.294 0.3525 -2.1631 0.3997 33490TIP3 OH257043 10.705 6.650 1.583 0.2911 0.2304 0.0403 33490TIP3 H157044 10.690 6.583 1.516 0.5456 0.1658 0.0465 33490TIP3 H257045 10.792 6.684 1.563 -0.3296 1.4438 -0.7322 33491TIP3 OH257046 6.660 11.198 13.604 0.1883 -0.0678 -0.3927 33491TIP3 H157047 6.639 11.242 13.522 1.5957 -0.3509 -0.9421 33491TIP3 H257048 6.696 11.114 13.577 0.2246 -0.3579 0.5376 33492TIP3 OH257049 0.725 1.942 12.812 -0.0527 -0.2732 -0.2537 33492TIP3 H157050 0.720 2.014 12.749 -1.8404 -0.7642 -0.7295 33492TIP3 H257051 0.816 1.913 12.809 0.9082 2.3943 0.4844 33493TIP3 OH257052 6.492 2.103 3.320 -0.2038 0.5104 -0.0220 33493TIP3 H157053 6.444 2.031 3.360 -1.4187 1.3386 0.0537 33493TIP3 H257054 6.560 2.125 3.384 1.6401 -1.9533 -0.9632 33494TIP3 OH257055 6.630 9.211 10.186 -0.0430 -0.5911 -0.0681 33494TIP3 H157056 6.619 9.196 10.092 -3.7254 0.6801 0.0169 33494TIP3 H257057 6.627 9.124 10.225 0.8341 -1.0766 -1.0200 33495TIP3 OH257058 7.057 8.682 10.628 -0.5351 -0.6669 -0.3258 33495TIP3 H157059 7.024 8.618 10.565 -2.3298 1.1797 -1.3632 33495TIP3 H257060 7.153 8.678 10.617 -0.7066 -1.7196 -1.8272 33496TIP3 OH257061 1.286 6.067 3.871 -0.0622 0.3837 0.4647 33496TIP3 H157062 1.218 6.009 3.838 -0.6918 1.2176 0.2642 33496TIP3 H257063 1.255 6.094 3.957 0.7846 -0.4680 1.0699 33497TIP3 OH257064 8.982 6.901 2.586 0.1006 0.0133 0.0694 33497TIP3 H157065 8.963 6.881 2.678 -2.4130 -0.4736 -0.4855 33497TIP3 H257066 9.035 6.981 2.590 -2.1331 1.5399 1.9313 33498TIP3 OH257067 9.875 7.795 3.112 0.6201 -0.3271 0.1596 33498TIP3 H157068 9.880 7.765 3.203 3.3697 -0.4906 0.0421 33498TIP3 H257069 9.851 7.717 3.062 0.7270 -0.6327 0.5834 33499TIP3 OH257070 9.371 6.683 10.491 0.2445 -0.4537 0.6248 33499TIP3 H157071 9.281 6.651 10.495 0.4910 -1.5142 -0.9855 33499TIP3 H257072 9.382 6.711 10.400 1.8699 -1.4831 0.4556 33500TIP3 OH257073 11.585 2.441 12.173 0.5240 -0.0050 -0.0212 33500TIP3 H157074 11.527 2.469 12.244 0.0205 1.7239 -1.0676 33500TIP3 H257075 11.556 2.491 12.097 1.9621 -0.7795 -1.1255 33501TIP3 OH257076 11.090 9.020 3.270 -0.9197 -0.0177 -0.0379 33501TIP3 H157077 11.115 9.089 3.332 0.7741 -1.8692 1.4897 33501TIP3 H257078 11.117 9.053 3.185 -1.4656 1.7768 0.4501 33502TIP3 OH257079 2.815 11.528 3.399 -0.0887 -0.2223 -0.2285 33502TIP3 H157080 2.795 11.480 3.318 -1.7812 -0.3693 0.2442 33502TIP3 H257081 2.739 11.585 3.413 0.3893 0.1465 1.0243 33503TIP3 OH257082 5.702 3.079 3.190 0.0957 -0.3020 0.0905 33503TIP3 H157083 5.708 3.032 3.273 -2.2492 -1.4350 -0.2971 33503TIP3 H257084 5.746 3.023 3.126 -3.6067 -2.7629 -0.5885 33504TIP3 OH257085 2.925 9.653 2.168 0.0975 0.0065 0.4900 33504TIP3 H157086 2.905 9.734 2.120 -1.9531 -0.4225 0.5024 33504TIP3 H257087 2.971 9.598 2.105 1.0668 0.9626 0.3255 33505TIP3 OH257088 2.788 11.148 0.658 0.1608 -0.3188 -0.0800 33505TIP3 H157089 2.698 11.151 0.624 0.4871 0.2121 -0.9387 33505TIP3 H257090 2.815 11.057 0.645 -0.2562 -0.4872 0.2061 33506TIP3 OH257091 9.756 9.909 0.246 0.2249 0.0197 -0.0592 33506TIP3 H157092 9.729 9.976 0.184 -1.4593 0.4659 1.1119 33506TIP3 H257093 9.845 9.934 0.271 1.5586 -0.9464 -3.2639 33507TIP3 OH257094 3.992 0.639 13.070 -0.0642 0.5370 -0.1316 33507TIP3 H157095 4.015 0.569 13.009 0.7065 -0.2268 0.9933 33507TIP3 H257096 4.073 0.689 13.081 -0.2907 0.8789 -0.0083 33508TIP3 OH257097 0.098 1.685 3.124 0.5251 0.3665 0.3636 33508TIP3 H157098 0.186 1.722 3.123 -0.8234 4.0549 -2.8653 33508TIP3 H257099 0.051 1.739 3.187 0.1827 -0.6973 1.0416 33509TIP3 OH257100 1.478 7.869 4.130 -0.4201 0.3337 -0.1517 33509TIP3 H157101 1.433 7.786 4.148 -1.6528 0.8916 -0.5352 33509TIP3 H257102 1.408 7.934 4.128 0.4921 1.3427 -0.1804 33510TIP3 OH257103 11.045 6.450 10.869 -0.0716 -0.3128 0.4628 33510TIP3 H157104 11.025 6.539 10.899 -1.7927 0.4456 -2.5367 33510TIP3 H257105 11.133 6.457 10.832 0.2430 -0.1412 1.2354 33511TIP3 OH257106 2.603 9.336 11.084 -0.3040 0.4548 -0.3563 33511TIP3 H157107 2.670 9.316 11.149 0.6632 3.0835 -0.4021 33511TIP3 H257108 2.547 9.400 11.127 -2.1471 -0.8270 -0.7344 33512TIP3 OH257109 9.490 6.188 1.057 0.0572 -0.0087 -0.4796 33512TIP3 H157110 9.430 6.148 0.994 -1.7966 2.6106 -0.5816 33512TIP3 H257111 9.509 6.274 1.019 -1.8192 2.0448 2.7905 33513TIP3 OH257112 2.695 0.152 0.650 -0.1744 -0.4064 -0.0355 33513TIP3 H157113 2.770 0.132 0.705 0.2548 1.1625 -0.0060 33513TIP3 H257114 2.619 0.136 0.706 0.2261 0.4269 0.7623 33514TIP3 OH257115 5.992 6.853 9.795 0.0329 0.5873 0.3783 33514TIP3 H157116 6.044 6.817 9.723 0.5730 -0.6762 1.3661 33514TIP3 H257117 5.906 6.811 9.786 0.2524 0.0524 0.7517 33515TIP3 OH257118 2.933 9.430 0.656 -0.5369 0.3178 -0.4644 33515TIP3 H157119 2.997 9.360 0.641 -2.8672 -1.5519 -2.6193 33515TIP3 H257120 2.874 9.396 0.723 -0.0726 1.4782 0.5679 33516TIP3 OH257121 2.417 1.684 12.916 -0.0917 -0.0529 0.1008 33516TIP3 H157122 2.379 1.598 12.935 0.0010 -0.3105 -0.8470 33516TIP3 H257123 2.374 1.712 12.836 2.1096 -0.6316 -1.3777 33517TIP3 OH257124 9.684 1.172 12.110 -0.1814 0.2787 -1.0189 33517TIP3 H157125 9.654 1.262 12.123 -2.2075 -0.4338 -0.3618 33517TIP3 H257126 9.730 1.173 12.026 0.8814 2.1541 -0.4515 33518TIP3 OH257127 11.018 6.484 3.407 -0.1157 -0.2770 0.2446 33518TIP3 H157128 10.979 6.455 3.325 0.3489 0.8118 -0.3741 33518TIP3 H257129 11.000 6.577 3.411 -0.4661 -0.3890 1.5771 33519TIP3 OH257130 4.326 10.097 13.485 0.3503 0.3957 0.5702 33519TIP3 H157131 4.271 10.129 13.557 -0.4433 -0.1420 0.2194 33519TIP3 H257132 4.375 10.024 13.524 -0.2477 -0.0413 0.5141 33520TIP3 OH257133 5.002 4.545 0.265 0.0382 -0.0501 0.6052 33520TIP3 H157134 4.929 4.503 0.312 2.0903 -1.9000 2.3402 33520TIP3 H257135 5.064 4.475 0.248 1.2217 1.3607 -1.3500 33521TIP3 OH257136 4.751 6.352 5.032 -1.0970 -0.7234 0.8769 33521TIP3 H157137 4.736 6.295 5.107 -2.2125 -2.5182 -0.6092 33521TIP3 H257138 4.678 6.414 5.034 -0.7426 -0.3215 1.6399 33522TIP3 OH257139 4.401 1.747 3.653 0.4528 0.0474 -0.0379 33522TIP3 H157140 4.405 1.654 3.628 1.5047 -0.0389 0.3815 33522TIP3 H257141 4.394 1.746 3.748 0.7936 0.3963 -0.0058 33523TIP3 OH257142 11.433 6.144 1.810 -0.1882 0.1821 0.4436 33523TIP3 H157143 11.506 6.089 1.836 0.3537 0.2355 -0.8622 33523TIP3 H257144 11.371 6.084 1.769 -0.3556 0.3016 0.5200 33524TIP3 OH257145 5.377 7.830 12.072 -0.4348 0.3650 -0.5580 33524TIP3 H157146 5.380 7.920 12.106 -1.3912 0.6531 -1.2009 33524TIP3 H257147 5.427 7.779 12.136 2.2809 1.7289 -1.4439 33525TIP3 OH257148 9.325 1.142 0.063 -0.1553 0.1000 -0.0293 33525TIP3 H157149 9.279 1.174 -0.015 1.2371 2.1459 -0.0840 33525TIP3 H257150 9.414 1.176 0.054 0.1939 -0.1141 2.1861 33526TIP3 OH257151 8.618 10.518 5.393 -0.0243 -0.6183 0.5248 33526TIP3 H157152 8.675 10.505 5.317 -0.2234 -2.4778 0.6637 33526TIP3 H257153 8.677 10.512 5.468 0.1330 0.9752 0.5570 33527TIP3 OH257154 5.406 10.131 11.715 0.1781 0.6917 -0.0548 33527TIP3 H157155 5.342 10.063 11.736 1.2312 -0.2445 0.2042 33527TIP3 H257156 5.439 10.107 11.628 1.1489 0.3799 0.3864 33528TIP3 OH257157 8.900 9.869 13.532 0.2979 0.0980 -0.2145 33528TIP3 H157158 8.910 9.922 13.453 -1.0131 0.8866 0.1025 33528TIP3 H257159 8.862 9.930 13.596 1.0588 -0.6016 0.9306 33529TIP3 OH257160 8.973 0.533 0.565 -0.7481 -0.3797 0.5120 33529TIP3 H157161 8.933 0.480 0.497 -0.1794 -0.9062 0.5802 33529TIP3 H257162 8.953 0.623 0.540 -0.3330 -0.5518 -0.4921 33530TIP3 OH257163 2.760 8.817 2.384 0.2436 -0.4164 0.0094 33530TIP3 H157164 2.714 8.870 2.448 -0.6686 -2.3997 1.0690 33530TIP3 H257165 2.797 8.881 2.323 -0.3476 1.4407 1.4902 33531TIP3 OH257166 11.628 5.985 13.269 0.6409 -0.2016 -0.4456 33531TIP3 H157167 11.648 5.919 13.335 -0.8924 -0.8277 -0.5671 33531TIP3 H257168 11.533 5.987 13.265 0.6891 0.6382 -1.8397 33532TIP3 OH257169 11.263 1.595 11.221 0.2053 -0.3494 -0.3708 33532TIP3 H157170 11.337 1.551 11.262 -0.1046 -0.6920 -0.1763 33532TIP3 H257171 11.299 1.679 11.191 0.8856 -0.8539 -1.0260 33533TIP3 OH257172 9.147 10.829 2.080 0.0508 0.1626 0.2952 33533TIP3 H157173 9.170 10.909 2.034 0.4325 0.2474 0.6263 33533TIP3 H257174 9.217 10.818 2.145 0.7154 -1.1357 -0.5967 33534TIP3 OH257175 7.215 6.037 3.435 0.1990 -0.5646 -0.4727 33534TIP3 H157176 7.214 5.984 3.514 -0.9389 0.5217 0.2896 33534TIP3 H257177 7.149 5.998 3.378 -0.0892 -0.4296 -0.2324 33535TIP3 OH257178 3.223 1.732 3.804 -0.5061 0.0963 -0.5371 33535TIP3 H157179 3.174 1.688 3.873 0.0367 0.7197 0.2702 33535TIP3 H257180 3.185 1.700 3.723 -1.7598 0.0307 0.0576 33536TIP3 OH257181 6.163 6.542 0.665 -0.1228 -0.1133 -0.3861 33536TIP3 H157182 6.183 6.467 0.722 -0.2228 -0.9005 -1.3617 33536TIP3 H257183 6.240 6.549 0.608 -0.3517 0.1855 -0.6554 33537TIP3 OH257184 6.980 1.890 9.370 0.0531 0.1080 0.0264 33537TIP3 H157185 7.050 1.825 9.361 1.0877 1.2747 -0.7763 33537TIP3 H257186 6.924 1.855 9.440 2.1217 -0.2793 1.6125 33538TIP3 OH257187 9.743 0.014 12.700 -0.4513 0.5556 0.7872 33538TIP3 H157188 9.793 -0.040 12.760 -1.7369 0.0288 1.4343 33538TIP3 H257189 9.808 0.064 12.652 0.8921 -2.5799 -0.8781 33539TIP3 OH257190 1.975 6.440 3.989 -0.6193 0.2845 0.3345 33539TIP3 H157191 1.912 6.427 3.918 0.1183 -0.4854 -0.2190 33539TIP3 H257192 1.986 6.535 3.995 -1.9326 0.4374 0.5570 33540TIP3 OH257193 0.901 7.909 11.664 0.2543 -0.0139 -0.1806 33540TIP3 H157194 0.933 7.818 11.664 0.6568 0.1267 -0.1609 33540TIP3 H257195 0.812 7.902 11.629 -0.1028 -0.5499 0.8038 33541TIP3 OH257196 6.321 8.510 0.486 -0.0062 -0.0719 -0.0485 33541TIP3 H157197 6.345 8.582 0.428 0.4661 -0.3381 -0.1856 33541TIP3 H257198 6.394 8.501 0.547 0.7101 -1.4877 -1.0505 33542TIP3 OH257199 7.083 6.935 3.218 -0.6660 0.6296 -0.0723 33542TIP3 H157200 7.051 7.024 3.232 1.9283 1.8311 -1.0476 33542TIP3 H257201 7.176 6.939 3.239 0.2825 -0.9618 -3.2800 33543TIP3 OH257202 6.037 7.963 2.443 0.4724 -0.6684 -0.0667 33543TIP3 H157203 5.968 7.957 2.510 1.6956 0.2017 1.3514 33543TIP3 H257204 6.006 7.907 2.372 -1.7712 -0.1787 0.4283 33544TIP3 OH257205 9.235 8.409 0.839 -0.7340 0.0215 -0.4949 33544TIP3 H157206 9.314 8.419 0.786 -0.4222 0.4373 0.0377 33544TIP3 H257207 9.227 8.492 0.886 -1.9533 0.2959 -1.1643 33545TIP3 OH257208 10.563 8.944 3.624 0.4764 -0.3620 -0.1699 33545TIP3 H157209 10.571 8.872 3.687 0.7309 -0.5234 -0.3844 33545TIP3 H257210 10.643 8.940 3.572 0.4259 -0.0136 -0.2806 33546TIP3 OH257211 9.993 11.096 9.899 0.1195 0.0966 0.6691 33546TIP3 H157212 9.935 11.121 9.828 0.1615 2.7113 1.4523 33546TIP3 H257213 10.080 11.120 9.868 0.2636 0.2182 1.1562 33547TIP3 OH257214 1.030 10.360 3.428 0.2182 -0.8014 -0.4359 33547TIP3 H157215 0.986 10.276 3.412 -1.1069 -0.2547 0.1913 33547TIP3 H257216 0.959 10.420 3.449 1.2638 0.2045 0.3022 33548TIP3 OH257217 3.290 6.089 1.515 -0.2665 -0.3390 -0.3685 33548TIP3 H157218 3.253 6.073 1.428 -1.9933 0.1807 0.2403 33548TIP3 H257219 3.385 6.094 1.500 -0.4466 -1.2405 -2.0502 33549TIP3 OH257220 8.347 9.418 2.629 0.1120 0.5959 0.1168 33549TIP3 H157221 8.397 9.468 2.565 -1.8568 1.1178 -1.1111 33549TIP3 H257222 8.351 9.470 2.709 0.8306 1.0347 -0.2003 33550TIP3 OH257223 9.409 9.865 8.722 0.1626 0.5143 -0.4284 33550TIP3 H157224 9.448 9.827 8.801 2.0083 -0.2656 -1.6352 33550TIP3 H257225 9.324 9.821 8.713 -0.0438 0.5687 1.0585 33551TIP3 OH257226 10.371 7.656 1.992 -0.2281 0.2584 -0.3612 33551TIP3 H157227 10.412 7.639 2.077 0.3331 -3.1339 -1.2005 33551TIP3 H257228 10.413 7.596 1.931 -2.3002 0.8651 -2.5680 33552TIP3 OH257229 8.736 0.603 1.219 -0.2814 0.1184 -0.0602 33552TIP3 H157230 8.688 0.601 1.302 0.7368 1.2018 0.5883 33552TIP3 H257231 8.671 0.576 1.154 -1.4817 0.5317 0.9113 33553TIP3 OH257232 9.627 11.374 10.928 0.0802 -0.0622 0.6758 33553TIP3 H157233 9.714 11.414 10.932 0.7384 -1.4026 0.4183 33553TIP3 H257234 9.641 11.290 10.885 -1.8108 0.9103 -2.1844 33554TIP3 OH257235 9.292 4.561 0.675 0.3629 -0.2118 -0.5658 33554TIP3 H157236 9.212 4.558 0.622 -1.0498 1.3520 1.3323 33554TIP3 H257237 9.333 4.476 0.659 -1.5475 -1.0031 -1.7870 33555TIP3 OH257238 7.759 1.800 13.025 -0.3540 0.2391 -0.5835 33555TIP3 H157239 7.701 1.854 13.078 -1.5377 -1.4269 -0.0928 33555TIP3 H257240 7.700 1.743 12.975 0.8229 -0.5639 -1.1099 33556TIP3 OH257241 10.521 9.778 3.382 -0.3257 0.0752 -0.1620 33556TIP3 H157242 10.587 9.790 3.314 0.8284 1.5371 1.1701 33556TIP3 H257243 10.457 9.718 3.342 2.1432 -2.0495 -1.2288 33557TIP3 OH257244 6.539 3.029 3.990 -0.3347 0.0300 -0.0213 33557TIP3 H157245 6.627 3.008 3.958 -0.6632 -1.2540 -0.1438 33557TIP3 H257246 6.480 2.980 3.932 -1.0606 -0.3538 1.0148 33558TIP3 OH257247 7.597 8.665 11.409 0.3400 -0.1948 -0.6638 33558TIP3 H157248 7.558 8.634 11.327 1.3348 -2.1961 -0.4396 33558TIP3 H257249 7.690 8.647 11.400 0.8906 2.0715 -0.1241 33559TIP3 OH257250 0.807 1.666 11.353 -0.4063 0.5534 0.7462 33559TIP3 H157251 0.901 1.650 11.342 -0.1760 0.9093 1.9700 33559TIP3 H257252 0.770 1.579 11.368 -0.3747 0.3453 -0.3191 33560TIP3 OH257253 7.824 8.942 1.266 -0.2131 0.1482 -0.5941 33560TIP3 H157254 7.781 8.859 1.287 -0.6478 0.3646 -0.6268 33560TIP3 H257255 7.785 8.969 1.183 -0.7402 0.8460 -0.1274 33561TIP3 OH257256 0.922 4.564 9.629 0.3527 -0.7843 -0.5654 33561TIP3 H157257 0.994 4.609 9.674 1.0986 -1.9800 -0.5284 33561TIP3 H257258 0.857 4.548 9.698 0.3506 -0.3201 -0.4566 33562TIP3 OH257259 5.227 8.510 12.552 -0.0602 0.8008 0.2257 33562TIP3 H157260 5.171 8.505 12.630 0.4366 1.4138 0.6248 33562TIP3 H257261 5.180 8.568 12.493 -0.1306 0.8435 0.3231 33563TIP3 OH257262 9.313 4.269 9.144 0.0953 0.2871 -0.9423 33563TIP3 H157263 9.305 4.267 9.240 -1.8556 -0.5907 -1.0698 33563TIP3 H257264 9.401 4.235 9.127 -0.1671 -1.3104 0.5081 33564TIP3 OH257265 4.474 0.281 4.151 -0.0575 0.5897 -0.4979 33564TIP3 H157266 4.389 0.324 4.141 -0.7988 -0.6570 0.2921 33564TIP3 H257267 4.491 0.242 4.065 -0.0321 1.2642 -0.8084 33565TIP3 OH257268 7.438 2.968 12.831 -0.3406 0.2524 0.0306 33565TIP3 H157269 7.501 2.895 12.833 0.8849 1.2323 -0.9562 33565TIP3 H257270 7.481 3.037 12.882 0.6666 1.8619 -2.7903 33566TIP3 OH257271 0.392 1.485 3.191 -0.2614 -0.1127 -0.2505 33566TIP3 H157272 0.485 1.464 3.198 -0.4197 -0.6503 0.4290 33566TIP3 H257273 0.356 1.413 3.139 -0.3781 -0.1701 -0.0902 33567TIP3 OH257274 2.635 10.373 12.705 0.1869 -0.1787 0.2285 33567TIP3 H157275 2.577 10.362 12.630 -1.3519 0.2286 1.3159 33567TIP3 H257276 2.706 10.429 12.673 -1.4198 1.5682 -0.4685 33568TIP3 OH257277 7.239 8.312 10.934 -1.0588 -0.2626 -0.0206 33568TIP3 H157278 7.236 8.317 10.838 -2.8644 -1.0940 -0.0518 33568TIP3 H257279 7.330 8.293 10.954 -0.6199 0.0590 -1.5661 33569TIP3 OH257280 5.024 9.587 0.750 0.1301 0.0167 -0.1128 33569TIP3 H157281 5.118 9.585 0.732 0.2265 -0.1756 0.3883 33569TIP3 H257282 5.017 9.570 0.844 -0.2922 2.2326 0.3007 33570TIP3 OH257283 9.766 10.020 10.026 -0.3753 -0.0336 -0.6855 33570TIP3 H157284 9.744 9.951 10.088 2.6134 -0.3418 0.2099 33570TIP3 H257285 9.780 10.098 10.081 -1.3260 0.6986 -1.4316 33571TIP3 OH257286 0.191 4.627 2.561 -0.1328 -0.2647 -0.0822 33571TIP3 H157287 0.109 4.581 2.544 0.6089 -1.3679 -0.8269 33571TIP3 H257288 0.235 4.629 2.476 1.0681 -0.6559 0.5056 33572TIP3 OH257289 9.842 6.529 2.162 0.7294 -0.0224 0.3784 33572TIP3 H157290 9.766 6.533 2.220 0.9124 0.2220 0.6051 33572TIP3 H257291 9.841 6.613 2.116 0.1314 -0.5207 -0.5592 33573TIP3 OH257292 6.300 6.728 2.492 0.3931 0.0069 0.4471 33573TIP3 H157293 6.263 6.646 2.458 1.1181 -1.6924 3.4188 33573TIP3 H257294 6.243 6.796 2.455 -0.8228 -1.8619 -1.3903 33574TIP3 OH257295 6.716 6.842 0.558 0.0301 -0.2182 -0.4986 33574TIP3 H157296 6.678 6.754 0.558 1.4526 -0.8539 0.1568 33574TIP3 H257297 6.703 6.874 0.647 1.3561 -0.6045 -0.1499 33575TIP3 OH257298 9.522 6.934 0.922 -0.2807 -0.2867 0.2374 33575TIP3 H157299 9.520 7.021 0.960 -0.3446 -0.0076 -0.3885 33575TIP3 H257300 9.497 6.947 0.831 0.8269 -0.7931 -0.1651 33576TIP3 OH257301 9.700 4.956 0.711 -0.2595 -0.2565 -0.0656 33576TIP3 H157302 9.606 4.946 0.724 -0.4240 1.6434 0.5210 33576TIP3 H257303 9.740 4.902 0.780 -0.9660 0.3022 0.8042 33577TIP3 OH257304 6.854 8.045 9.259 -0.2868 -0.4622 -0.0705 33577TIP3 H157305 6.857 7.950 9.249 2.5704 -0.3913 -0.5266 33577TIP3 H257306 6.888 8.079 9.177 -0.1692 0.9279 0.5251 33578TIP3 OH257307 7.342 0.685 13.105 0.2230 0.0140 -0.9058 33578TIP3 H157308 7.331 0.776 13.077 -2.1962 -0.0686 -0.4581 33578TIP3 H257309 7.286 0.635 13.046 0.5775 -1.0508 -0.3707 33579TIP3 OH257310 4.330 4.663 0.319 0.7948 0.0110 0.2791 33579TIP3 H157311 4.418 4.686 0.348 1.3935 -0.4908 -1.0652 33579TIP3 H257312 4.342 4.588 0.261 -0.5357 -0.1419 0.1580 33580TIP3 OH257313 10.691 6.719 1.994 -0.0781 -0.1868 0.5947 33580TIP3 H157314 10.750 6.645 1.977 0.8920 0.4652 0.9886 33580TIP3 H257315 10.726 6.790 1.941 -1.1834 -0.0879 -0.0119 33581TIP3 OH257316 0.567 7.586 2.854 0.2530 0.0103 -0.0702 33581TIP3 H157317 0.560 7.501 2.810 0.2670 1.3239 -2.8255 33581TIP3 H257318 0.659 7.611 2.845 -0.1675 1.2716 -1.3936 33582TIP3 OH257319 6.133 3.418 10.514 0.0586 -0.0980 -0.1126 33582TIP3 H157320 6.215 3.380 10.481 0.0301 -0.6421 0.4247 33582TIP3 H257321 6.117 3.494 10.458 0.0977 -0.8969 -1.2348 33583TIP3 OH257322 0.750 9.686 2.793 -0.4772 -0.5455 -0.4216 33583TIP3 H157323 0.694 9.763 2.780 -1.9012 -1.5904 -0.6936 33583TIP3 H257324 0.837 9.722 2.809 -1.0446 1.1135 -0.8872 33584TIP3 OH257325 0.448 10.411 4.191 0.5296 -0.5124 0.1995 33584TIP3 H157326 0.421 10.445 4.106 0.5331 0.7953 0.6924 33584TIP3 H257327 0.366 10.404 4.241 0.6533 -0.2004 0.4506 33585TIP3 OH257328 2.610 9.495 0.111 0.3271 -0.7522 -0.2843 33585TIP3 H157329 2.638 9.486 0.202 2.1492 2.4914 -0.3516 33585TIP3 H257330 2.686 9.468 0.060 0.1504 -0.3434 -0.7683 33586TIP3 OH257331 9.598 0.486 0.512 -0.3730 -0.6430 -0.0150 33586TIP3 H157332 9.505 0.479 0.532 -0.7695 -0.1440 -1.5521 33586TIP3 H257333 9.604 0.561 0.452 1.3850 1.1322 2.1882 33587TIP3 OH257334 8.143 0.135 3.552 -0.2621 0.0851 0.2367 33587TIP3 H157335 8.210 0.116 3.617 0.3794 -0.6582 -0.6148 33587TIP3 H257336 8.179 0.103 3.470 -0.2788 2.5730 -0.8460 33588TIP3 OH257337 2.834 3.047 13.244 -0.4540 -0.0591 0.1702 33588TIP3 H157338 2.772 3.032 13.315 0.0649 0.3382 0.7231 33588TIP3 H257339 2.897 2.975 13.251 0.2119 0.5598 0.8118 33589TIP3 OH257340 1.543 1.777 12.542 0.1375 -0.4988 0.5188 33589TIP3 H157341 1.553 1.712 12.473 0.7928 -0.5169 0.6272 33589TIP3 H257342 1.507 1.854 12.497 -1.8822 -1.3322 0.6166 33590TIP3 OH257343 7.439 8.197 13.550 -0.6426 0.3769 0.0145 33590TIP3 H157344 7.346 8.213 13.564 -1.0528 -1.8034 0.0306 33590TIP3 H257345 7.469 8.155 13.631 -0.2739 -1.2611 -0.9264 33591TIP3 OH257346 0.160 0.133 2.080 0.1381 0.5817 0.9338 33591TIP3 H157347 0.082 0.078 2.091 0.5645 -0.3697 -0.5863 33591TIP3 H257348 0.222 0.079 2.032 1.5434 1.5371 1.6029 33592TIP3 OH257349 5.491 5.589 3.260 0.2932 -0.1042 0.2999 33592TIP3 H157350 5.428 5.647 3.302 -0.0415 -1.7712 2.2738 33592TIP3 H257351 5.517 5.527 3.328 1.4904 -1.5833 -1.3701 33593TIP3 OH257352 8.711 6.506 3.497 -0.8391 0.6977 -0.2218 33593TIP3 H157353 8.772 6.440 3.463 -0.3056 0.9355 0.2563 33593TIP3 H257354 8.767 6.572 3.538 -1.2021 2.6347 -2.6118 33594TIP3 OH257355 8.156 6.508 0.532 0.1790 -0.1230 -0.5565 33594TIP3 H157356 8.133 6.417 0.548 1.9330 -0.5653 -0.2897 33594TIP3 H257357 8.119 6.556 0.606 0.5260 -0.8579 0.1062 33595TIP3 OH257358 0.671 9.943 5.041 0.4708 -0.0675 0.1775 33595TIP3 H157359 0.595 9.976 4.992 1.0870 0.7322 -0.2479 33595TIP3 H257360 0.701 10.017 5.093 0.1891 -0.7433 1.3532 33596TIP3 OH257361 9.847 8.036 11.183 -0.4585 0.2599 -0.3670 33596TIP3 H157362 9.800 8.025 11.266 -0.1308 0.4786 -0.1503 33596TIP3 H257363 9.794 8.096 11.133 0.8706 2.6489 0.9021 33597TIP3 OH257364 3.303 8.698 0.225 -0.5236 0.0988 -0.4126 33597TIP3 H157365 3.347 8.764 0.171 -2.2532 1.8589 0.1878 33597TIP3 H257366 3.264 8.638 0.161 0.3009 0.1671 -0.9975 33598TIP3 OH257367 8.366 1.973 13.455 -0.2221 -0.0304 0.6001 33598TIP3 H157368 8.404 1.892 13.421 0.7570 0.3422 0.7828 33598TIP3 H257369 8.349 2.026 13.378 2.1699 0.8925 0.6408 33599TIP3 OH257370 3.521 0.697 11.698 0.0704 -0.1242 -0.3229 33599TIP3 H157371 3.527 0.690 11.602 2.6764 0.2602 -0.2488 33599TIP3 H257372 3.485 0.784 11.713 -0.9507 -0.4191 -0.9344 33600TIP3 OH257373 5.394 4.061 11.472 -0.0099 0.3403 -0.1430 33600TIP3 H157374 5.317 4.095 11.426 0.0196 0.5323 -0.0491 33600TIP3 H257375 5.371 4.064 11.565 0.7761 2.1123 0.0309 33601TIP3 OH257376 11.027 0.026 3.451 0.5816 -0.4783 0.0244 33601TIP3 H157377 11.007 0.063 3.537 0.8245 -1.9429 0.7500 33601TIP3 H257378 11.072 0.096 3.404 0.6915 0.2561 1.1898 33602TIP3 OH257379 3.415 8.380 12.843 0.2230 -0.9468 0.2392 33602TIP3 H157380 3.334 8.412 12.881 1.2250 0.5607 1.2251 33602TIP3 H257381 3.389 8.338 12.761 -1.3189 1.3751 -0.5508 33603TIP3 OH257382 1.194 9.285 1.319 -0.0553 0.3361 -0.0013 33603TIP3 H157383 1.254 9.358 1.335 1.9610 -0.8223 -1.7788 33603TIP3 H257384 1.206 9.264 1.226 -2.0495 -1.0020 -0.0151 33604TIP3 OH257385 9.605 11.556 3.948 0.2332 -0.2060 0.4872 33604TIP3 H157386 9.641 11.625 3.893 -0.3209 0.8721 1.4297 33604TIP3 H257387 9.675 11.491 3.954 -0.0802 -0.9344 -2.3794 33605TIP3 OH257388 8.571 2.451 13.180 0.9835 -0.3827 -0.0983 33605TIP3 H157389 8.654 2.490 13.155 0.6407 -0.3025 -1.1685 33605TIP3 H257390 8.523 2.441 13.098 -0.1843 -0.1477 0.5254 33606TIP3 OH257391 9.221 0.991 10.453 0.2347 0.0073 -0.7031 33606TIP3 H157392 9.303 0.944 10.433 0.2096 -0.2705 -0.1475 33606TIP3 H257393 9.156 0.922 10.466 0.1044 0.2069 -0.2931 33607TIP3 OH257394 8.282 2.899 9.091 0.1648 -0.3020 0.4702 33607TIP3 H157395 8.335 2.886 9.012 0.6117 -0.6078 0.8178 33607TIP3 H257396 8.260 2.992 9.090 -1.1506 -0.5964 -0.8344 33608TIP3 OH257397 10.239 1.071 12.336 0.2081 0.1825 0.4823 33608TIP3 H157398 10.255 1.165 12.342 0.0150 0.3665 -1.3807 33608TIP3 H257399 10.187 1.060 12.256 0.4090 -1.5359 0.5440 33609TIP3 OH257400 1.231 9.435 0.501 0.8117 0.3260 -0.0634 33609TIP3 H157401 1.298 9.501 0.485 1.2233 -0.0891 -0.0630 33609TIP3 H257402 1.226 9.386 0.419 2.5745 -1.4938 0.8512 33610TIP3 OH257403 3.973 9.553 1.628 -0.3975 -0.5073 -0.3683 33610TIP3 H157404 3.981 9.588 1.717 0.3002 -3.3175 0.7973 33610TIP3 H257405 4.029 9.609 1.575 -1.5486 1.8018 0.7347 33611TIP3 OH257406 0.087 6.549 4.311 -0.3137 0.0374 -0.0622 33611TIP3 H157407 0.086 6.475 4.249 -2.1095 -0.6472 0.7090 33611TIP3 H257408 0.082 6.508 4.397 -2.1952 1.0315 0.3568 33612TIP3 OH257409 5.376 9.739 10.350 0.1907 -0.2621 0.6834 33612TIP3 H157410 5.331 9.796 10.412 1.4345 1.7009 -0.1341 33612TIP3 H257411 5.440 9.692 10.403 0.1516 0.1927 1.1441 33613TIP3 OH257412 11.561 11.187 3.697 -0.1395 -0.3269 0.2828 33613TIP3 H157413 11.599 11.214 3.613 -0.3185 -0.8039 0.0443 33613TIP3 H257414 11.567 11.092 3.697 -0.7353 -0.3709 0.5290 33614TIP3 OH257415 0.334 3.475 9.496 -0.1532 -0.1232 -0.0279 33614TIP3 H157416 0.256 3.529 9.480 0.5255 1.0185 0.3526 33614TIP3 H257417 0.300 3.387 9.512 -1.3060 0.1863 -0.6699 33615TIP3 OH257418 7.840 11.501 0.729 -0.1192 0.3555 -0.2276 33615TIP3 H157419 7.754 11.524 0.694 -0.2634 -0.4683 -0.4322 33615TIP3 H257420 7.827 11.416 0.772 0.4899 0.4390 0.1435 33616TIP3 OH257421 1.212 11.412 9.900 -0.3081 0.1532 0.9908 33616TIP3 H157422 1.251 11.441 9.982 -0.2990 -0.3607 1.1731 33616TIP3 H257423 1.123 11.387 9.923 -0.5038 0.6057 0.7223 33617TIP3 OH257424 8.430 4.575 13.419 -0.0439 -0.0942 0.1449 33617TIP3 H157425 8.425 4.606 13.328 -0.0608 1.4854 0.6471 33617TIP3 H257426 8.340 4.554 13.442 -0.1905 0.4742 0.1029 33618TIP3 OH257427 11.576 2.859 11.852 0.4139 0.7323 0.0613 33618TIP3 H157428 11.588 2.925 11.784 1.2190 0.3216 -0.2059 33618TIP3 H257429 11.551 2.909 11.930 1.0147 1.3623 -0.1372 33619TIP3 OH257430 2.713 7.094 3.005 0.1618 0.2872 0.0928 33619TIP3 H157431 2.731 7.001 2.997 0.0101 0.2823 -0.2042 33619TIP3 H257432 2.722 7.129 2.916 -1.1934 0.2978 -0.0571 33620TIP3 OH257433 2.000 8.968 4.002 0.1672 0.0603 -0.1576 33620TIP3 H157434 2.080 8.957 3.951 1.8096 0.9218 2.1031 33620TIP3 H257435 2.013 9.048 4.052 -1.6401 -0.3662 1.1187 33621TIP3 OH257436 4.681 6.931 1.751 0.2106 0.9172 0.5468 33621TIP3 H157437 4.695 7.007 1.694 0.2343 1.3168 1.0719 33621TIP3 H257438 4.597 6.895 1.723 0.7986 0.3684 -0.5582 33622TIP3 OH257439 0.732 7.470 4.849 0.1843 -0.2704 -0.4995 33622TIP3 H157440 0.646 7.428 4.841 1.0039 -2.6284 1.6567 33622TIP3 H257441 0.754 7.462 4.942 3.2931 -1.0165 -1.1806 33623TIP3 OH257442 3.431 7.284 10.907 0.2636 0.1549 -0.6266 33623TIP3 H157443 3.373 7.210 10.894 0.5101 -0.2476 0.4510 33623TIP3 H257444 3.374 7.361 10.900 -0.2897 -0.2101 -0.1722 33624TIP3 OH257445 1.201 6.049 13.235 0.1353 0.5242 -0.6147 33624TIP3 H157446 1.181 5.980 13.172 0.4464 0.6225 -0.8213 33624TIP3 H257447 1.293 6.068 13.221 0.2424 0.4464 -0.0311 33625TIP3 OH257448 2.676 2.284 1.856 0.0922 0.0078 0.4953 33625TIP3 H157449 2.673 2.189 1.849 -1.8870 -0.1606 2.5742 33625TIP3 H257450 2.758 2.308 1.813 0.2986 -2.5390 -0.7423 33626TIP3 OH257451 1.992 3.670 3.029 0.3223 0.1071 -0.0812 33626TIP3 H157452 2.032 3.664 2.942 0.5351 2.5716 -0.2257 33626TIP3 H257453 2.067 3.678 3.089 0.1528 1.6499 -0.0387 33627TIP3 OH257454 0.183 9.301 1.332 0.5305 0.0072 0.0498 33627TIP3 H157455 0.211 9.351 1.255 -0.7095 -1.8178 -1.6807 33627TIP3 H257456 0.258 9.246 1.353 0.7251 0.2002 -0.1308 33628TIP3 OH257457 5.261 2.757 4.417 -0.2318 0.0519 -0.1105 33628TIP3 H157458 5.251 2.735 4.325 -0.4651 -0.9980 0.1484 33628TIP3 H257459 5.256 2.673 4.463 1.4734 0.3520 0.7398 33629TIP3 OH257460 2.190 7.139 3.000 -0.2566 -0.2814 0.3747 33629TIP3 H157461 2.223 7.201 3.065 -0.4075 0.4967 -0.2709 33629TIP3 H257462 2.100 7.122 3.027 -0.1951 -0.2752 0.5902 33630TIP3 OH257463 4.585 5.078 1.042 0.5064 0.0105 0.3881 33630TIP3 H157464 4.524 5.048 1.109 -0.6408 -1.8087 -1.3665 33630TIP3 H257465 4.555 5.037 0.961 3.3996 -0.0692 -0.7890 33631TIP3 OH257466 4.915 9.277 1.421 -0.2099 -0.4394 0.2552 33631TIP3 H157467 4.829 9.304 1.452 -0.5378 -1.0670 -0.0859 33631TIP3 H257468 4.975 9.344 1.454 -0.9605 0.5943 -0.4288 33632TIP3 OH257469 2.820 7.914 2.678 0.1347 0.0511 -0.0992 33632TIP3 H157470 2.769 7.839 2.649 1.4688 -0.5410 -1.0052 33632TIP3 H257471 2.837 7.897 2.771 3.5862 -2.8087 -1.0087 33633TIP3 OH257472 9.622 2.830 10.969 -0.2716 0.2438 0.2495 33633TIP3 H157473 9.601 2.751 10.918 0.4811 -0.4208 0.9479 33633TIP3 H257474 9.698 2.868 10.925 0.2167 -0.1859 0.7133 33634TIP3 OH257475 10.842 5.027 10.181 0.3086 -0.1127 -0.4509 33634TIP3 H157476 10.936 5.015 10.188 0.1145 -0.5177 2.9354 33634TIP3 H257477 10.804 4.951 10.224 -1.5438 0.6795 -0.5717 33635TIP3 OH257478 9.687 0.076 12.102 -0.8070 0.0020 0.6686 33635TIP3 H157479 9.600 0.066 12.140 -1.4637 -1.2489 -1.0673 33635TIP3 H257480 9.672 0.108 12.013 0.5135 -0.2603 0.3254 33636TIP3 OH257481 4.323 5.414 13.395 0.5250 -0.9260 0.0839 33636TIP3 H157482 4.338 5.351 13.325 -0.2575 -1.6514 0.5462 33636TIP3 H257483 4.411 5.436 13.426 0.8720 -0.6989 -1.0130 33637TIP3 OH257484 5.342 1.686 13.073 0.2481 0.3354 -0.1334 33637TIP3 H157485 5.335 1.622 13.002 0.3486 -1.3205 1.2852 33637TIP3 H257486 5.433 1.680 13.102 0.3103 1.2852 -0.1076 33638TIP3 OH257487 10.918 0.642 1.107 0.7995 -0.3314 0.0528 33638TIP3 H157488 10.974 0.659 1.183 0.9847 -1.2151 0.1151 33638TIP3 H257489 10.857 0.716 1.106 1.2473 0.0544 0.6422 33639TIP3 OH257490 1.855 10.688 3.889 -0.2506 0.3362 0.2925 33639TIP3 H157491 1.884 10.641 3.811 -0.9205 1.6273 -0.7784 33639TIP3 H257492 1.931 10.690 3.947 -0.1567 -1.8754 0.3201 33640TIP3 OH257493 6.956 7.790 1.416 -0.6737 -0.8882 0.6834 33640TIP3 H157494 6.889 7.808 1.483 -1.2096 0.0663 -0.0717 33640TIP3 H257495 7.007 7.871 1.411 -0.8265 -0.8364 -0.2520 33641TIP3 OH257496 7.662 4.585 1.072 -0.5384 -0.0019 0.1224 33641TIP3 H157497 7.674 4.623 1.159 1.0761 -0.7192 0.2622 33641TIP3 H257498 7.568 4.566 1.066 -0.9417 1.5637 1.0478 33642TIP3 OH257499 5.133 10.724 11.909 -0.3625 -0.2743 0.2108 33642TIP3 H157500 5.152 10.818 11.903 -0.5465 -0.3211 -1.6718 33642TIP3 H257501 5.055 10.720 11.965 -1.2736 0.8480 -0.9205 33643TIP3 OH257502 4.296 10.446 3.337 -0.2358 -0.3458 -0.2729 33643TIP3 H157503 4.244 10.511 3.289 -0.3515 -1.4891 -1.7780 33643TIP3 H257504 4.385 10.457 3.304 -0.4127 -1.5031 -1.2295 33644TIP3 OH257505 9.693 4.924 1.368 -0.0090 -0.2120 -1.1002 33644TIP3 H157506 9.767 4.962 1.319 0.2225 0.1650 -0.4694 33644TIP3 H257507 9.616 4.968 1.332 -0.1339 -1.8888 -3.0146 33645TIP3 OH257508 2.277 0.654 3.653 0.4711 -0.4385 0.1971 33645TIP3 H157509 2.219 0.728 3.669 0.1500 -0.7827 0.6406 33645TIP3 H257510 2.355 0.693 3.612 0.9078 0.3322 1.6918 33646TIP3 OH257511 11.020 9.663 3.489 -0.5696 -0.1576 -0.5615 33646TIP3 H157512 10.952 9.604 3.520 -0.8566 1.1098 1.3243 33646TIP3 H257513 10.991 9.687 3.401 -0.7121 -2.3463 -1.1890 33647TIP3 OH257514 10.268 11.547 0.079 -0.0989 -0.1304 -0.0001 33647TIP3 H157515 10.216 11.588 0.010 -1.0148 -2.3790 -0.7216 33647TIP3 H257516 10.258 11.453 0.065 2.5052 -0.6714 1.1089 33648TIP3 OH257517 7.518 7.255 12.231 -0.5687 -0.3602 -0.8246 33648TIP3 H157518 7.600 7.209 12.213 -0.4312 -0.2020 -0.6095 33648TIP3 H257519 7.543 7.325 12.292 -0.4574 1.0931 -2.4529 33649TIP3 OH257520 7.875 5.883 2.283 0.1369 -0.2029 -0.3109 33649TIP3 H157521 7.970 5.873 2.272 0.3401 1.3581 -0.1943 33649TIP3 H257522 7.854 5.828 2.358 1.2094 0.4740 0.5227 33650TIP3 OH257523 9.622 6.063 10.750 0.0392 0.2447 0.3528 33650TIP3 H157524 9.588 6.098 10.668 -0.0573 -2.4223 -0.8185 33650TIP3 H257525 9.591 6.125 10.816 -1.8111 1.2675 -1.3539 33651TIP3 OH257526 6.421 7.668 1.386 0.1364 0.4502 0.0714 33651TIP3 H157527 6.346 7.641 1.440 -0.7417 -1.0700 -1.7750 33651TIP3 H257528 6.389 7.745 1.339 -0.5879 -0.6039 -1.2362 33652TIP3 OH257529 1.567 8.105 4.502 0.6115 -0.0253 0.0125 33652TIP3 H157530 1.571 8.195 4.535 0.6482 -0.4319 1.1811 33652TIP3 H257531 1.571 8.051 4.581 -1.4533 -1.0320 -0.5055 33653TIP3 OH257532 6.118 9.307 4.437 0.1493 -0.5192 -0.3870 33653TIP3 H157533 6.066 9.241 4.391 1.4743 -0.0822 -2.7086 33653TIP3 H257534 6.198 9.316 4.384 1.7789 0.1444 2.0180 33654TIP3 OH257535 5.044 11.238 10.217 -0.4944 0.4860 0.2993 33654TIP3 H157536 5.035 11.333 10.207 -2.8368 0.3779 0.7275 33654TIP3 H257537 4.966 11.212 10.266 0.1082 -1.6792 0.2103 33655TIP3 OH257538 10.213 10.538 0.671 -0.1160 -0.2331 0.0540 33655TIP3 H157539 10.273 10.556 0.598 -1.2517 0.8933 -0.6592 33655TIP3 H257540 10.249 10.589 0.744 0.9522 -1.2549 0.2740 33656TIP3 OH257541 10.838 2.856 9.473 -0.4177 0.2511 -0.1953 33656TIP3 H157542 10.768 2.894 9.526 1.3541 1.2849 1.5270 33656TIP3 H257543 10.856 2.923 9.406 1.3686 1.7407 1.6454 33657TIP3 OH257544 9.193 10.555 12.776 0.2020 -0.3058 0.0580 33657TIP3 H157545 9.206 10.642 12.815 1.0990 -0.4174 0.0256 33657TIP3 H257546 9.143 10.507 12.842 0.5349 -0.0607 0.4967 33658TIP3 OH257547 1.747 6.557 9.992 0.1627 -0.3819 -0.6013 33658TIP3 H157548 1.822 6.498 9.979 -0.9198 -1.8964 -0.1656 33658TIP3 H257549 1.748 6.576 10.086 0.6016 0.4721 -0.7633 33659TIP3 OH257550 2.928 9.376 3.261 0.2188 0.0349 -0.0163 33659TIP3 H157551 2.882 9.429 3.197 1.4357 0.2947 -0.7163 33659TIP3 H257552 2.859 9.339 3.316 -1.1247 -2.1110 -2.8613 33660TIP3 OH257553 8.082 9.497 13.183 0.6061 0.5940 0.1645 33660TIP3 H157554 8.074 9.543 13.267 2.6779 0.8449 0.2854 33660TIP3 H257555 8.126 9.560 13.126 0.7627 -0.1905 -0.5856 33661TIP3 OH257556 5.674 10.520 3.357 -0.1714 0.6763 0.1840 33661TIP3 H157557 5.742 10.579 3.324 -0.7029 0.3959 -1.4575 33661TIP3 H257558 5.722 10.443 3.387 0.3053 0.8765 -0.0471 33662TIP3 OH257559 1.640 9.013 10.889 -0.1019 -0.2679 -0.2279 33662TIP3 H157560 1.733 8.993 10.876 0.4064 1.4760 0.4896 33662TIP3 H257561 1.618 9.072 10.817 -0.4058 0.0388 0.1142 33663TIP3 OH257562 9.883 10.875 0.947 0.4850 -0.1461 0.3090 33663TIP3 H157563 9.820 10.809 0.918 -0.2681 0.6522 0.0730 33663TIP3 H257564 9.878 10.874 1.042 1.4022 -1.2907 0.3671 33664TIP3 OH257565 1.886 10.999 0.681 -0.0646 0.0945 0.2471 33664TIP3 H157566 1.919 10.937 0.615 0.4034 -0.3206 0.8612 33664TIP3 H257567 1.797 10.970 0.698 -0.7870 1.1849 -1.3755 33665TIP3 OH257568 2.970 0.428 9.926 0.3406 0.0142 0.5958 33665TIP3 H157569 3.025 0.411 10.003 -2.2932 -0.6421 2.4744 33665TIP3 H257570 2.908 0.495 9.955 -1.6226 -1.2659 -0.4348 33666TIP3 OH257571 10.079 6.091 1.789 0.1179 -0.0523 0.2304 33666TIP3 H157572 10.030 6.170 1.813 -0.1060 -0.0204 -0.2953 33666TIP3 H257573 10.011 6.029 1.763 0.3414 -0.0841 -0.2871 33667TIP3 OH257574 6.046 5.323 4.650 0.0035 0.2135 -0.3227 33667TIP3 H157575 5.985 5.374 4.598 -1.3549 -1.2344 -0.2289 33667TIP3 H257576 6.008 5.235 4.652 2.4074 -0.9267 -0.7778 33668TIP3 OH257577 10.018 9.218 12.818 -0.1562 -0.2268 -0.2350 33668TIP3 H157578 10.087 9.184 12.761 0.3884 0.3938 0.0479 33668TIP3 H257579 9.940 9.222 12.762 -0.1028 -1.4077 -0.4260 33669TIP3 OH257580 3.116 9.126 2.110 0.4722 0.1575 -0.1060 33669TIP3 H157581 3.179 9.137 2.182 0.4396 2.5073 -0.3485 33669TIP3 H257582 3.038 9.092 2.152 0.5282 1.2894 0.9863 33670TIP3 OH257583 8.976 5.634 10.630 0.2485 -0.1069 -0.0763 33670TIP3 H157584 8.971 5.645 10.535 -0.6574 0.8025 0.0595 33670TIP3 H257585 8.902 5.579 10.653 -1.0395 1.7159 0.3546 33671TIP3 OH257586 1.895 8.219 2.209 0.5054 -0.3574 0.7647 33671TIP3 H157587 1.804 8.189 2.208 0.5323 -0.4367 0.7086 33671TIP3 H257588 1.941 8.154 2.263 0.5604 -0.4083 0.6557 33672TIP3 OH257589 9.406 0.942 2.310 0.6280 -0.3277 0.0686 33672TIP3 H157590 9.323 0.903 2.338 -0.7328 1.8606 -0.6019 33672TIP3 H257591 9.445 0.975 2.391 -0.5300 0.9972 0.1358 33673TIP3 OH257592 2.099 7.353 4.601 0.1040 -0.3596 0.0002 33673TIP3 H157593 2.080 7.446 4.591 -0.8650 -0.7356 -2.2120 33673TIP3 H257594 2.080 7.334 4.693 0.9044 1.7279 0.6358 33674TIP3 OH257595 1.822 11.035 13.305 -0.3288 0.2125 0.1874 33674TIP3 H157596 1.777 11.069 13.382 -2.1766 -0.9940 -0.3139 33674TIP3 H257597 1.785 10.948 13.291 -0.0355 0.3868 -2.0639 33675TIP3 OH257598 3.081 10.366 1.758 0.3438 -0.5838 0.0761 33675TIP3 H157599 3.024 10.306 1.806 0.0846 -0.2406 0.2009 33675TIP3 H257600 3.023 10.436 1.728 0.6861 -0.2558 0.1618 33676TIP3 OH257601 10.438 5.288 1.244 0.2890 -0.3919 0.6366 33676TIP3 H157602 10.344 5.280 1.227 -0.2423 1.8252 2.0639 33676TIP3 H257603 10.476 5.297 1.157 -0.8806 -0.7737 0.0547 33677TIP3 OH257604 0.932 1.900 12.243 -0.3475 0.2440 -0.5370 33677TIP3 H157605 0.874 1.921 12.316 1.4392 -1.6374 1.5963 33677TIP3 H257606 0.991 1.833 12.278 3.3418 2.2157 -2.3476 33678TIP3 OH257607 3.019 1.763 2.542 0.2768 -0.3842 -0.1426 33678TIP3 H157608 2.986 1.788 2.629 0.8517 -0.1010 -0.0033 33678TIP3 H257609 2.943 1.774 2.484 0.0862 0.1255 0.1947 33679TIP3 OH257610 3.493 9.396 2.472 -0.0539 -0.3460 -0.2353 33679TIP3 H157611 3.474 9.486 2.497 1.4230 -0.1368 0.2227 33679TIP3 H257612 3.446 9.343 2.537 -2.2217 -0.0075 -1.4105 33680TIP3 OH257613 3.299 8.720 11.601 -0.1063 -0.2194 -0.4110 33680TIP3 H157614 3.323 8.630 11.575 0.3220 -0.3041 0.2559 33680TIP3 H257615 3.214 8.710 11.643 1.0886 -0.7317 2.0313 33681TIP3 OH257616 10.217 2.889 8.719 0.3385 -0.2778 0.2246 33681TIP3 H157617 10.145 2.952 8.711 -0.3870 -0.7671 2.2812 33681TIP3 H257618 10.210 2.835 8.641 -0.8134 0.4084 -0.1767 33682TIP3 OH257619 11.083 5.528 4.061 0.4741 -0.6826 -0.4393 33682TIP3 H157620 11.132 5.587 4.118 -2.3619 0.2241 1.3104 33682TIP3 H257621 11.045 5.586 3.994 -0.6532 -0.7801 0.0786 33683TIP3 OH257622 10.004 4.676 0.164 -0.1873 -0.2172 0.0207 33683TIP3 H157623 9.946 4.608 0.132 1.7393 -1.6259 -0.6746 33683TIP3 H257624 10.079 4.629 0.200 1.1396 1.5136 -0.3285 33684TIP3 OH257625 1.777 10.305 3.306 0.1590 -0.0991 -0.0605 33684TIP3 H157626 1.769 10.213 3.280 -1.6402 0.1248 -0.4007 33684TIP3 H257627 1.753 10.305 3.399 1.2016 -0.1001 0.2254 33685TIP3 OH257628 6.574 2.201 10.839 -0.1839 0.1724 -0.0382 33685TIP3 H157629 6.622 2.140 10.784 -2.1595 0.6618 -2.5254 33685TIP3 H257630 6.641 2.244 10.892 2.0620 0.2752 -2.7084 33686TIP3 OH257631 3.357 6.693 4.092 0.0430 -0.1326 -0.4656 33686TIP3 H157632 3.402 6.741 4.161 -0.0614 0.3390 -0.7184 33686TIP3 H257633 3.265 6.695 4.118 0.1118 -0.7257 -0.1666 33687TIP3 OH257634 6.550 10.384 1.232 0.2385 0.3697 -0.5163 33687TIP3 H157635 6.530 10.435 1.311 0.8266 0.6157 -0.5180 33687TIP3 H257636 6.613 10.438 1.185 -1.9070 1.4059 -2.3934 33688TIP3 OH257637 3.982 10.311 3.803 -0.0255 0.4103 -0.0414 33688TIP3 H157638 3.889 10.334 3.795 -0.4080 -0.1425 2.1393 33688TIP3 H257639 3.982 10.222 3.839 1.3865 -0.0495 -1.0686 33689TIP3 OH257640 7.508 0.309 0.072 0.2953 0.2226 -0.7936 33689TIP3 H157641 7.459 0.369 0.016 0.8605 0.9211 -0.5511 33689TIP3 H257642 7.569 0.265 0.013 0.4014 0.4427 -0.8498 33690TIP3 OH257643 3.745 5.607 11.357 0.9035 0.4333 0.4892 33690TIP3 H157644 3.696 5.689 11.351 0.0007 -0.1866 -0.9702 33690TIP3 H257645 3.689 5.549 11.410 -1.0940 -0.9782 -2.8806 33691TIP3 OH257646 1.870 2.567 5.017 -0.4615 -0.0984 0.1754 33691TIP3 H157647 1.842 2.499 4.955 0.9824 -0.4700 -0.0890 33691TIP3 H257648 1.943 2.611 4.974 0.3860 -0.1732 1.4821 33692TIP3 OH257649 9.154 9.720 3.866 -0.4828 -0.0495 -0.0501 33692TIP3 H157650 9.145 9.642 3.813 0.5889 0.1104 -0.4947 33692TIP3 H257651 9.176 9.688 3.954 0.5985 -0.2360 -0.3810 33693TIP3 OH257652 8.858 11.333 11.481 0.0809 -0.1715 0.0475 33693TIP3 H157653 8.915 11.387 11.536 0.0657 -0.3441 0.2333 33693TIP3 H257654 8.783 11.313 11.537 0.7931 -1.6808 0.5300 33694TIP3 OH257655 10.018 1.765 1.518 -0.0785 -0.6157 -0.2516 33694TIP3 H157656 9.970 1.712 1.454 -0.8600 2.4724 -2.4415 33694TIP3 H257657 10.091 1.802 1.468 0.2427 0.6040 1.0562 33695TIP3 OH257658 10.300 9.196 2.964 -0.1340 -0.1906 -0.4050 33695TIP3 H157659 10.261 9.171 3.049 1.3029 3.0426 1.3947 33695TIP3 H257660 10.393 9.208 2.983 0.1700 0.9653 -2.3575 33696TIP3 OH257661 11.256 0.583 2.041 0.3744 0.1499 -0.1538 33696TIP3 H157662 11.325 0.517 2.044 -0.4640 -0.8809 -1.9300 33696TIP3 H257663 11.177 0.536 2.067 -0.1692 0.5198 -1.0923 33697TIP3 OH257664 4.198 10.132 13.242 -0.0982 0.2045 0.0322 33697TIP3 H157665 4.225 10.133 13.334 -0.2942 -0.3639 0.1017 33697TIP3 H257666 4.126 10.069 13.238 -0.7535 0.9559 -0.3378 33698TIP3 OH257667 7.907 8.647 9.611 0.3853 0.1350 0.3622 33698TIP3 H157668 7.963 8.579 9.648 -0.0648 -0.6442 -0.3646 33698TIP3 H257669 7.830 8.649 9.669 -0.4108 -1.2235 -0.5805 33699TIP3 OH257670 9.666 8.582 4.086 -0.3321 0.6610 -0.5513 33699TIP3 H157671 9.736 8.590 4.021 -0.2580 -1.6507 -0.8684 33699TIP3 H257672 9.679 8.656 4.144 1.4679 1.1402 -1.4695 33700TIP3 OH257673 6.798 0.265 3.466 -0.4254 0.1580 -0.1825 33700TIP3 H157674 6.804 0.316 3.547 1.9153 1.5563 -1.1366 33700TIP3 H257675 6.724 0.303 3.419 -0.0136 1.2964 0.0607 33701TIP3 OH257676 5.391 0.716 3.346 0.0149 -0.7937 -0.0426 33701TIP3 H157677 5.376 0.660 3.270 -3.2258 -1.2358 0.7825 33701TIP3 H257678 5.452 0.783 3.315 -0.8550 -1.1874 -2.8966 33702TIP3 OH257679 3.544 10.835 10.312 -0.0874 0.2681 0.5813 33702TIP3 H157680 3.602 10.759 10.313 0.5565 0.7428 1.5779 33702TIP3 H257681 3.456 10.798 10.310 0.2154 -0.5164 1.0983 33703TIP3 OH257682 10.871 0.884 4.676 0.2221 0.3058 -0.3334 33703TIP3 H157683 10.927 0.831 4.619 -0.8227 -0.2092 -0.9162 33703TIP3 H257684 10.891 0.853 4.765 1.5012 0.7651 -0.4462 33704TIP3 OH257685 5.287 8.871 13.191 0.1232 -0.1337 -0.2788 33704TIP3 H157686 5.293 8.877 13.286 1.2953 0.6038 -0.3876 33704TIP3 H257687 5.201 8.907 13.170 0.6792 1.6340 0.3468 33705TIP3 OH257688 8.746 0.646 1.520 0.3945 0.1110 0.3307 33705TIP3 H157689 8.746 0.658 1.615 0.3955 -0.4031 0.3972 33705TIP3 H257690 8.755 0.735 1.484 1.1648 0.2393 0.8228 33706TIP3 OH257691 4.757 3.798 11.588 0.2848 -0.2205 0.0963 33706TIP3 H157692 4.816 3.753 11.648 -0.5018 -0.0871 0.9993 33706TIP3 H257693 4.789 3.888 11.585 1.6639 -0.7249 -1.4580 33707TIP3 OH257694 0.543 9.124 4.059 0.8229 -0.0500 -0.4982 33707TIP3 H157695 0.519 9.066 3.987 1.4109 0.6790 -1.2998 33707TIP3 H257696 0.592 9.068 4.120 -0.4475 -0.8772 -0.2130 33708TIP3 OH257697 6.081 9.326 4.100 0.1033 0.2510 -0.4239 33708TIP3 H157698 6.064 9.337 4.007 -0.6132 -0.4777 -0.3900 33708TIP3 H257699 6.006 9.365 4.144 1.4739 2.6382 -0.0445 33709TIP3 OH257700 3.948 3.500 1.684 0.7852 0.2329 0.1652 33709TIP3 H157701 4.026 3.451 1.657 1.0905 0.0761 1.2424 33709TIP3 H257702 3.978 3.591 1.691 1.0365 0.0989 1.0735 33710TIP3 OH257703 3.758 0.225 2.652 0.1104 0.2698 0.1066 33710TIP3 H157704 3.747 0.302 2.597 -1.0487 1.3698 1.7694 33710TIP3 H257705 3.850 0.226 2.677 0.4162 0.3185 -0.9828 33711TIP3 OH257706 0.160 11.074 4.750 -0.0410 0.3940 0.2538 33711TIP3 H157707 0.090 11.073 4.815 0.7119 0.4755 1.0923 33711TIP3 H257708 0.141 11.151 4.696 -0.2521 0.7920 0.8710 33712TIP3 OH257709 0.459 6.367 2.248 0.2680 0.2439 0.0636 33712TIP3 H157710 0.426 6.285 2.211 0.1065 0.4906 -0.3439 33712TIP3 H257711 0.471 6.348 2.341 -1.1410 0.1715 0.2508 33713TIP3 OH257712 11.092 9.606 4.337 0.0770 0.7027 0.3651 33713TIP3 H157713 11.049 9.659 4.404 -0.0812 0.8080 0.1822 33713TIP3 H257714 11.115 9.669 4.268 0.7607 0.6936 0.5733 33714TIP3 OH257715 3.889 9.777 2.332 0.0570 -0.5697 -0.3338 33714TIP3 H157716 3.831 9.835 2.380 -0.0630 0.3123 -1.4870 33714TIP3 H257717 3.958 9.753 2.394 -0.0852 0.5381 0.2575 33715TIP3 OH257718 5.987 7.194 4.292 -0.3504 0.0960 -0.1196 33715TIP3 H157719 5.983 7.189 4.387 0.1871 1.2884 -0.0154 33715TIP3 H257720 5.950 7.280 4.270 -0.1110 -0.0019 -0.9532 33716TIP3 OH257721 5.723 3.651 3.076 -0.2374 0.0580 -1.0443 33716TIP3 H157722 5.755 3.714 3.140 1.8728 -0.1141 -1.8532 33716TIP3 H257723 5.672 3.588 3.127 -0.8508 1.4028 0.0317 33717TIP3 OH257724 8.035 6.897 12.286 0.6058 0.1610 -0.4820 33717TIP3 H157725 8.073 6.809 12.286 1.8920 0.6783 0.6502 33717TIP3 H257726 7.988 6.903 12.203 0.6363 -1.5295 -0.6503 33718TIP3 OH257727 1.720 9.243 12.015 0.4183 0.0964 -0.7689 33718TIP3 H157728 1.774 9.259 12.092 -0.0444 -1.5816 -0.0508 33718TIP3 H257729 1.704 9.149 12.016 -1.0142 0.2877 -1.9745 33719TIP3 OH257730 8.923 8.509 1.041 0.6074 0.2250 1.0050 33719TIP3 H157731 8.966 8.591 1.016 -1.9459 1.5627 0.6018 33719TIP3 H257732 8.845 8.537 1.089 -1.6977 -1.7653 -1.2764 33720TIP3 OH257733 9.888 10.119 11.745 0.4350 -0.9691 -0.2175 33720TIP3 H157734 9.867 10.149 11.833 -0.7634 -0.7759 -0.5478 33720TIP3 H257735 9.823 10.052 11.726 0.0438 -0.3163 -1.3178 33721TIP3 OH257736 0.642 9.946 13.336 0.3129 0.1154 -0.1344 33721TIP3 H157737 0.556 9.904 13.325 0.5121 0.0193 -1.6456 33721TIP3 H257738 0.622 10.031 13.375 -0.4368 -0.0646 -0.0980 33722TIP3 OH257739 10.910 7.947 4.487 0.4929 -0.6995 -0.9660 33722TIP3 H157740 10.952 8.031 4.506 -3.1120 0.5168 3.5363 33722TIP3 H257741 10.864 7.961 4.404 -0.5380 2.1255 -0.0334 33723TIP3 OH257742 7.249 9.212 1.497 -0.1007 1.0342 0.1431 33723TIP3 H157743 7.343 9.204 1.511 -0.1153 1.4765 0.5229 33723TIP3 H257744 7.230 9.305 1.513 -1.0581 0.4523 2.8760 33724TIP3 OH257745 10.553 0.408 11.714 0.7478 -0.3643 -0.1599 33724TIP3 H157746 10.549 0.504 11.714 -0.6506 -0.4013 -0.8758 33724TIP3 H257747 10.593 0.387 11.629 1.1781 -0.4257 0.0539 33725TIP3 OH257748 6.927 11.419 0.411 0.0799 0.5159 -0.1972 33725TIP3 H157749 6.948 11.419 0.318 -0.1627 -0.2826 -0.2636 33725TIP3 H257750 7.009 11.444 0.454 0.1002 1.2042 -0.6389 33726TIP3 OH257751 0.743 0.860 2.919 -0.9171 -0.2837 -0.2284 33726TIP3 H157752 0.748 0.826 2.829 -0.4221 2.8406 -1.5152 33726TIP3 H257753 0.650 0.871 2.936 -1.0003 -0.5892 -0.4838 33727TIP3 OH257754 8.420 9.567 3.165 -0.1357 0.4913 0.3740 33727TIP3 H157755 8.393 9.557 3.256 -0.7046 1.0388 0.2734 33727TIP3 H257756 8.510 9.535 3.163 0.2370 1.4330 1.3284 33728TIP3 OH257757 8.936 -0.019 11.642 0.0761 -0.2323 -0.6993 33728TIP3 H157758 9.021 0.012 11.613 -0.3345 -0.7003 -2.5802 33728TIP3 H257759 8.900 0.052 11.694 1.9910 -0.4207 0.9743 33729TIP3 OH257760 8.972 2.026 12.991 0.3618 -0.2557 0.1449 33729TIP3 H157761 8.902 1.984 13.042 -0.8951 0.6004 -0.8029 33729TIP3 H257762 9.015 1.954 12.945 0.5794 -0.8744 1.2918 33730TIP3 OH257763 1.079 10.315 0.705 0.8695 0.1015 -0.1236 33730TIP3 H157764 1.163 10.315 0.659 1.4545 -0.4961 0.9251 33730TIP3 H257765 1.057 10.407 0.714 0.3241 0.2427 -2.3150 33731TIP3 OH257766 10.926 0.967 3.999 0.0908 -0.2688 0.2741 33731TIP3 H157767 10.930 1.059 4.027 -0.7409 -0.2169 0.2515 33731TIP3 H257768 10.913 0.918 4.079 -2.4746 -0.1060 0.0551 33732TIP3 OH257769 7.185 6.242 0.485 0.2370 -0.1165 0.3613 33732TIP3 H157770 7.229 6.323 0.460 -0.2778 0.3777 1.0298 33732TIP3 H257771 7.129 6.222 0.409 0.2530 0.2340 0.2534 33733TIP3 OH257772 2.638 6.902 2.525 -0.2861 0.5252 -0.3045 33733TIP3 H157773 2.635 6.840 2.452 0.2129 0.9225 -0.6640 33733TIP3 H257774 2.731 6.911 2.545 -0.3900 0.7981 0.0549 33734TIP3 OH257775 6.570 7.918 1.766 -0.2951 0.0991 0.5086 33734TIP3 H157776 6.632 7.871 1.822 0.7800 -1.1179 -1.5573 33734TIP3 H257777 6.583 8.010 1.787 3.2800 0.0451 -0.6940 33735TIP3 OH257778 11.532 8.413 9.327 -0.4702 -0.2002 -0.4477 33735TIP3 H157779 11.564 8.348 9.264 1.2978 0.2374 -0.0639 33735TIP3 H257780 11.470 8.466 9.278 0.9490 0.2021 -1.8942 33736TIP3 OH257781 2.790 10.786 2.901 0.2128 -0.1499 0.0056 33736TIP3 H157782 2.816 10.840 2.976 -0.7277 -1.2465 1.1568 33736TIP3 H257783 2.762 10.850 2.835 1.3751 0.8454 0.4311 33737TIP3 OH257784 3.835 0.430 11.468 -0.3122 0.2862 -0.2283 33737TIP3 H157785 3.832 0.526 11.460 -0.8399 0.2253 -0.7347 33737TIP3 H257786 3.873 0.416 11.555 0.9040 0.9465 -0.6253 33738TIP3 OH257787 4.071 2.475 12.708 0.3596 0.2014 0.0125 33738TIP3 H157788 3.981 2.449 12.686 0.2289 1.4215 -1.0051 33738TIP3 H257789 4.060 2.551 12.765 0.7455 0.1380 0.1718 33739TIP3 OH257790 3.585 6.591 13.336 0.4668 -0.1977 0.2773 33739TIP3 H157791 3.505 6.615 13.383 -0.9620 -2.5733 -0.7663 33739TIP3 H257792 3.652 6.648 13.373 -1.3415 0.7126 2.3999 33740TIP3 OH257793 10.601 11.392 4.218 0.3146 -0.1455 -0.6561 33740TIP3 H157794 10.617 11.304 4.253 -0.0708 -0.2079 -0.6326 33740TIP3 H257795 10.507 11.394 4.201 0.5061 -0.1553 -1.7874 33741TIP3 OH257796 8.050 11.161 2.264 -0.5471 0.0036 0.0231 33741TIP3 H157797 8.105 11.213 2.206 -0.8642 -2.2466 -2.4912 33741TIP3 H257798 8.085 11.177 2.351 1.7036 1.4519 -1.0553 33742TIP3 OH257799 6.019 7.868 13.046 0.9205 -0.1223 -0.7092 33742TIP3 H157800 5.970 7.940 13.007 1.1179 0.0751 -0.5927 33742TIP3 H257801 6.104 7.869 13.002 0.4124 -1.2219 -1.7715 33743TIP3 OH257802 2.468 5.345 13.215 -0.2081 0.5470 0.1187 33743TIP3 H157803 2.538 5.281 13.227 -0.0875 0.6868 0.1652 33743TIP3 H257804 2.418 5.341 13.296 1.0931 2.0811 1.0677 33744TIP3 OH257805 2.424 9.173 4.412 0.0637 0.0687 -0.1377 33744TIP3 H157806 2.464 9.093 4.378 0.3002 0.1300 -0.0038 33744TIP3 H257807 2.330 9.156 4.410 0.0118 0.3542 -1.5696 33745TIP3 OH257808 1.672 10.071 13.228 0.2572 -0.2880 0.0459 33745TIP3 H157809 1.671 9.993 13.284 -1.2239 -0.6182 -0.4125 33745TIP3 H257810 1.585 10.109 13.237 -0.1636 -0.5580 -2.3168 33746TIP3 OH257811 1.572 4.217 0.652 0.4929 0.8729 -0.2478 33746TIP3 H157812 1.552 4.217 0.559 -0.0113 -1.7311 -0.2114 33746TIP3 H257813 1.603 4.129 0.670 -1.2593 0.6867 2.3910 33747TIP3 OH257814 0.219 2.806 12.080 -0.1147 -0.3426 0.1184 33747TIP3 H157815 0.140 2.763 12.047 -1.2370 1.4178 0.3408 33747TIP3 H257816 0.254 2.852 12.004 -0.8159 0.9955 0.5674 33748TIP3 OH257817 0.188 3.378 2.519 0.2910 -0.5067 0.3071 33748TIP3 H157818 0.202 3.361 2.612 2.6407 0.2204 0.1672 33748TIP3 H257819 0.244 3.314 2.474 -0.5497 -0.6242 -0.6108 33749TIP3 OH257820 5.853 8.838 5.134 -0.5373 -0.6871 0.0802 33749TIP3 H157821 5.797 8.779 5.185 0.6948 -0.8214 1.3467 33749TIP3 H257822 5.791 8.897 5.090 -1.7047 0.0341 2.4720 33750TIP3 OH257823 5.821 9.753 2.697 -0.7565 0.6716 0.0740 33750TIP3 H157824 5.897 9.695 2.704 -1.3087 -0.2326 -0.9673 33750TIP3 H257825 5.855 9.832 2.657 -0.2414 0.5266 0.2170 33751TIP3 OH257826 2.598 8.378 11.638 -0.1018 0.0290 0.0627 33751TIP3 H157827 2.667 8.401 11.700 -0.9701 1.7090 0.4829 33751TIP3 H257828 2.643 8.356 11.557 1.0211 -1.4399 1.0287 33752TIP3 OH257829 3.506 3.196 0.156 0.5683 -0.1189 -0.0402 33752TIP3 H157830 3.492 3.103 0.171 0.9765 -0.1280 0.2930 33752TIP3 H257831 3.599 3.210 0.173 0.2782 0.5559 1.0936 33753TIP3 OH257832 11.582 0.086 4.252 0.1051 0.1911 0.5414 33753TIP3 H157833 11.658 0.144 4.258 0.2646 0.2915 -1.6076 33753TIP3 H257834 11.507 0.142 4.274 0.6161 -0.0916 3.4393 33754TIP3 OH257835 3.142 3.692 4.796 -0.0762 -0.1450 0.1512 33754TIP3 H157836 3.083 3.679 4.870 1.0112 0.4069 1.1398 33754TIP3 H257837 3.105 3.638 4.726 -1.2473 -0.4970 1.0131 33755TIP3 OH257838 11.510 8.384 0.259 -0.2017 -0.4081 0.1601 33755TIP3 H157839 11.440 8.397 0.194 -0.8798 0.4523 1.0387 33755TIP3 H257840 11.570 8.457 0.244 0.1119 -0.7112 -0.0770 33756TIP3 OH257841 1.078 1.275 8.951 0.3682 -0.0909 0.3547 33756TIP3 H157842 1.029 1.352 8.920 -0.6167 -0.2506 1.4514 33756TIP3 H257843 1.012 1.219 8.990 1.3526 -0.6051 1.3240 33757TIP3 OH257844 1.258 10.251 0.497 0.0486 -0.4727 -0.4556 33757TIP3 H157845 1.347 10.280 0.480 0.8149 -3.4830 -2.1067 33757TIP3 H257846 1.264 10.156 0.503 -3.1724 -0.8497 -1.4610 33758TIP3 OH257847 3.105 3.261 0.096 0.0798 -0.4373 0.4781 33758TIP3 H157848 3.064 3.183 0.133 -0.6899 0.2196 1.0438 33758TIP3 H257849 3.075 3.332 0.152 2.3428 0.0355 1.2085 33759TIP3 OH257850 10.207 4.981 1.134 0.1490 -0.2354 0.0800 33759TIP3 H157851 10.148 4.910 1.107 -0.4127 0.4745 -0.6163 33759TIP3 H257852 10.295 4.943 1.126 -0.1813 -1.1833 0.7543 33760TIP3 OH257853 11.107 0.123 12.022 0.2134 -0.1722 -0.3581 33760TIP3 H157854 11.049 0.199 12.022 0.5602 0.1851 2.4701 33760TIP3 H257855 11.062 0.059 11.967 -1.0531 1.3367 -1.1934 33761TIP3 OH257856 7.798 8.233 12.552 -0.3613 -0.0714 -0.1426 33761TIP3 H157857 7.735 8.201 12.616 -1.3932 1.9918 -0.0532 33761TIP3 H257858 7.749 8.237 12.470 -0.3843 1.5387 -0.0762 33762TIP3 OH257859 1.132 4.198 11.270 -0.2997 -0.2435 0.0019 33762TIP3 H157860 1.142 4.120 11.216 -1.7103 -0.7757 0.4605 33762TIP3 H257861 1.073 4.255 11.219 0.3298 0.3299 -0.1092 33763TIP3 OH257862 10.353 4.325 3.959 -0.5361 0.5408 0.2710 33763TIP3 H157863 10.364 4.420 3.949 -0.5654 0.5343 0.1748 33763TIP3 H257864 10.442 4.292 3.971 -0.5709 0.6408 0.8437 33764TIP3 OH257865 10.511 6.385 4.546 0.2884 0.9957 -0.1983 33764TIP3 H157866 10.560 6.391 4.628 -1.2715 2.3501 0.6956 33764TIP3 H257867 10.559 6.321 4.493 1.6671 0.5519 1.5236 33765TIP3 OH257868 7.551 3.082 10.390 -0.2613 0.0859 0.1032 33765TIP3 H157869 7.472 3.042 10.424 0.3157 -0.0611 1.3246 33765TIP3 H257870 7.537 3.087 10.296 -1.1654 -1.1697 0.1480 33766TIP3 OH257871 2.419 1.690 1.911 0.1638 0.3580 -0.0575 33766TIP3 H157872 2.511 1.690 1.886 0.4390 -0.4808 0.8534 33766TIP3 H257873 2.420 1.712 2.005 -0.7696 2.7996 -0.5502 33767TIP3 OH257874 8.517 2.091 3.930 -0.2143 0.1616 0.0952 33767TIP3 H157875 8.583 2.027 3.955 0.1871 0.6144 0.1993 33767TIP3 H257876 8.512 2.151 4.004 -1.3590 -0.3478 0.4634 33768TIP3 OH257877 0.036 3.239 2.122 0.1504 0.1351 -0.2696 33768TIP3 H157878 -0.039 3.181 2.136 0.1551 0.1347 -0.2458 33768TIP3 H257879 0.110 3.180 2.109 0.0993 0.1332 -0.5618 33769TIP3 OH257880 2.534 11.108 4.484 -0.0148 0.1409 -0.1934 33769TIP3 H157881 2.475 11.103 4.559 0.6365 1.8679 0.4855 33769TIP3 H257882 2.582 11.190 4.496 2.1732 -0.9314 -0.9689 33770TIP3 OH257883 2.599 4.044 11.195 0.0855 -0.2523 0.1056 33770TIP3 H157884 2.567 4.016 11.281 0.8001 0.8738 0.7781 33770TIP3 H257885 2.557 4.129 11.180 -0.4035 -0.6597 -0.8932 33771TIP3 OH257886 7.530 1.116 0.546 0.3525 0.1959 -0.3699 33771TIP3 H157887 7.625 1.128 0.548 0.3128 0.4640 0.6834 33771TIP3 H257888 7.508 1.083 0.633 -0.4980 -0.1073 -0.6826 33772TIP3 OH257889 6.120 9.287 1.043 0.1787 0.3328 -0.1476 33772TIP3 H157890 6.037 9.253 1.010 0.3500 0.5892 -0.8792 33772TIP3 H257891 6.125 9.375 1.006 -0.0534 1.0012 1.3555 33773TIP3 OH257892 0.483 2.493 10.707 0.2498 0.4586 0.2661 33773TIP3 H157893 0.431 2.493 10.627 -0.1579 -0.5968 0.5018 33773TIP3 H257894 0.463 2.408 10.748 0.5501 0.9205 1.4101 33774TIP3 OH257895 7.048 0.365 1.234 0.0564 0.1418 0.1874 33774TIP3 H157896 7.023 0.336 1.321 0.9271 -0.3631 0.2728 33774TIP3 H257897 7.096 0.447 1.248 -1.2513 0.9770 0.0395 33775TIP3 OH257898 3.682 1.016 3.065 0.0763 0.2203 -0.2487 33775TIP3 H157899 3.693 1.022 3.160 -1.5104 -0.4114 0.0081 33775TIP3 H257900 3.752 1.071 3.029 0.0862 1.2883 1.3044 33776TIP3 OH257901 2.538 9.249 11.920 0.0876 0.2341 0.0432 33776TIP3 H157902 2.515 9.268 12.011 1.0506 0.4315 0.2550 33776TIP3 H257903 2.486 9.311 11.868 0.3963 0.9147 0.5308 33777TIP3 OH257904 9.639 9.787 0.677 -0.0661 -0.1762 -0.8917 33777TIP3 H157905 9.675 9.706 0.642 -1.4308 -0.3230 -2.0501 33777TIP3 H257906 9.693 9.856 0.639 0.8546 -0.5041 -0.2110 33778TIP3 OH257907 0.742 5.201 9.504 0.3612 -0.3136 0.0562 33778TIP3 H157908 0.762 5.207 9.411 2.6253 -1.4438 0.4078 33778TIP3 H257909 0.821 5.165 9.544 -0.2291 0.9133 2.5550 33779TIP3 OH257910 6.931 10.099 1.290 0.0260 -0.3400 0.0956 33779TIP3 H157911 6.959 10.158 1.221 -0.0415 -0.7376 -0.2754 33779TIP3 H257912 6.898 10.157 1.359 -0.9834 0.0290 -0.6737 33780TIP3 OH257913 1.122 5.512 3.247 -0.2512 -0.5584 -0.7863 33780TIP3 H157914 1.086 5.595 3.214 -0.6502 -0.0783 0.7535 33780TIP3 H257915 1.074 5.497 3.329 2.6012 -0.1847 1.0775 33781TIP3 OH257916 4.899 9.459 1.814 -0.0347 0.0987 0.5161 33781TIP3 H157917 4.895 9.537 1.758 0.0274 1.2294 2.0351 33781TIP3 H257918 4.964 9.403 1.772 -1.1495 0.1575 -1.4201 33782TIP3 OH257919 4.433 4.952 13.493 -0.2878 0.1824 -0.7151 33782TIP3 H157920 4.416 4.967 13.586 0.0065 0.6883 -0.7365 33782TIP3 H257921 4.460 4.860 13.488 0.2411 0.3039 -0.2210 33783TIP3 OH257922 6.775 9.831 9.053 -0.5771 0.0833 -0.3055 33783TIP3 H157923 6.846 9.774 9.082 -2.4878 -1.3528 1.8021 33783TIP3 H257924 6.716 9.774 9.004 -1.0921 0.9271 -0.7012 33784TIP3 OH257925 1.051 7.752 2.160 -0.0100 -0.5024 -0.1230 33784TIP3 H157926 1.131 7.699 2.158 -0.4767 -1.2466 -2.9616 33784TIP3 H257927 0.980 7.690 2.148 -0.8320 0.4255 -0.1758 33785TIP3 OH257928 8.719 2.808 3.166 -0.2950 -0.0480 -0.0401 33785TIP3 H157929 8.801 2.799 3.214 -0.9551 -1.3460 0.9131 33785TIP3 H257930 8.742 2.791 3.075 0.7998 1.4469 -0.0679 33786TIP3 OH257931 1.673 8.235 13.233 -0.2829 0.8824 0.1464 33786TIP3 H157932 1.683 8.246 13.138 2.7202 -2.4582 -0.1322 33786TIP3 H257933 1.735 8.297 13.271 0.8854 0.0342 -0.3064 33787TIP3 OH257934 1.831 7.063 10.231 0.1293 -0.0315 -0.1117 33787TIP3 H157935 1.897 6.996 10.210 -2.1822 -2.5763 0.1649 33787TIP3 H257936 1.794 7.087 10.147 -0.2041 -0.3959 -0.0705 33788TIP3 OH257937 1.738 10.439 1.056 -0.8716 -0.1957 -0.3066 33788TIP3 H157938 1.764 10.419 1.146 -0.0925 1.1040 -0.2261 33788TIP3 H257939 1.673 10.372 1.035 -0.3877 -1.0866 0.8954 33789TIP3 OH257940 0.150 8.923 9.160 -0.0740 0.1076 -0.4961 33789TIP3 H157941 0.119 9.013 9.172 1.2691 0.5013 0.1253 33789TIP3 H257942 0.081 8.882 9.107 -0.3698 1.6941 -1.4226 33790TIP3 OH257943 9.772 1.426 1.199 0.2901 -0.0756 0.1358 33790TIP3 H157944 9.826 1.360 1.157 -0.2217 0.6583 -1.7824 33790TIP3 H257945 9.835 1.491 1.232 0.6771 -0.0288 -0.6609 33791TIP3 OH257946 0.856 4.132 1.135 0.0449 0.1282 0.5099 33791TIP3 H157947 0.878 4.160 1.224 0.4769 1.1402 0.1046 33791TIP3 H257948 0.939 4.136 1.087 -0.4953 1.5319 -0.4069 33792TIP3 OH257949 1.808 10.274 2.992 0.3936 0.1806 -0.0440 33792TIP3 H157950 1.779 10.186 3.013 0.5505 0.0546 -0.3572 33792TIP3 H257951 1.838 10.310 3.075 -1.2685 0.5522 0.4422 33793TIP3 OH257952 1.700 11.283 2.779 -0.6616 -0.0255 -0.7958 33793TIP3 H157953 1.682 11.257 2.688 -1.7225 1.4757 -1.0581 33793TIP3 H257954 1.781 11.238 2.801 -0.3654 -0.4128 -2.5004 33794TIP3 OH257955 4.584 8.144 3.153 -0.3311 0.0581 1.0324 33794TIP3 H157956 4.511 8.145 3.215 -0.8341 0.0567 0.4537 33794TIP3 H257957 4.572 8.063 3.104 -1.0302 0.9345 -0.3197 33795TIP3 OH257958 9.739 7.288 3.405 0.1177 -0.8252 -0.4318 33795TIP3 H157959 9.801 7.353 3.439 0.9812 -1.2368 -1.1718 33795TIP3 H257960 9.654 7.332 3.408 0.1128 -0.8577 2.3138 33796TIP3 OH257961 5.340 11.553 11.432 -0.4644 0.1457 -0.1344 33796TIP3 H157962 5.245 11.555 11.422 -0.4768 -0.7741 -0.3462 33796TIP3 H257963 5.374 11.582 11.348 -0.5425 1.9257 0.4213 33797TIP3 OH257964 7.891 0.706 1.280 0.0258 -0.0596 0.0620 33797TIP3 H157965 7.835 0.687 1.205 -2.1351 3.1829 0.6429 33797TIP3 H257966 7.918 0.797 1.267 1.9858 -0.3213 1.8034 33798TIP3 OH257967 10.539 4.198 11.460 0.2838 -0.3508 -0.7207 33798TIP3 H157968 10.552 4.289 11.433 0.4819 -0.2456 -0.2900 33798TIP3 H257969 10.458 4.200 11.511 -0.1471 -0.5670 -1.3895 33799TIP3 OH257970 9.650 10.157 1.336 0.6028 0.1296 -0.3153 33799TIP3 H157971 9.694 10.193 1.412 1.7992 0.5441 -1.1667 33799TIP3 H257972 9.586 10.224 1.311 0.9565 0.4683 -0.3122 33800TIP3 OH257973 5.539 11.004 1.559 -0.6425 -0.6918 -0.0696 33800TIP3 H157974 5.443 11.002 1.569 -0.8595 1.5605 -1.2088 33800TIP3 H257975 5.568 11.073 1.619 0.1783 -0.7367 -0.4031 33801TIP3 OH257976 3.181 0.110 4.166 -0.2697 -0.4727 -0.1503 33801TIP3 H157977 3.249 0.069 4.112 1.0076 2.6040 -1.0928 33801TIP3 H257978 3.134 0.168 4.106 -1.0314 0.5215 1.3406 33802TIP3 OH257979 1.078 3.261 13.329 -0.1996 -0.3023 -0.3500 33802TIP3 H157980 1.154 3.290 13.280 0.4394 2.0803 1.8451 33802TIP3 H257981 1.047 3.184 13.282 2.0688 0.1019 -2.7162 33803TIP3 OH257982 8.179 11.232 12.712 -0.0528 0.1696 0.3636 33803TIP3 H157983 8.266 11.230 12.753 0.8174 3.2291 -1.0214 33803TIP3 H257984 8.127 11.289 12.769 -0.9650 -1.0051 0.7497 33804TIP3 OH257985 9.161 8.467 1.194 0.0061 -0.3391 0.1209 33804TIP3 H157986 9.068 8.489 1.187 0.1751 0.4509 0.2473 33804TIP3 H257987 9.203 8.548 1.223 0.7984 -0.5658 -0.3505 33805TIP3 OH257988 3.686 2.242 0.316 0.2296 0.2086 -0.1143 33805TIP3 H157989 3.729 2.165 0.355 -0.0286 0.5796 0.9126 33805TIP3 H257990 3.748 2.272 0.249 -0.9374 -2.6592 -2.7268 33806TIP3 OH257991 1.106 10.703 4.922 -0.1223 -0.5221 -0.4208 33806TIP3 H157992 1.120 10.787 4.966 2.0161 -1.0556 0.0188 33806TIP3 H257993 1.150 10.640 4.979 -0.5584 -1.7631 -1.4338 33807TIP3 OH257994 3.686 7.655 2.328 0.3851 -0.1277 -0.2862 33807TIP3 H157995 3.712 7.581 2.274 1.2617 -0.4428 0.5430 33807TIP3 H257996 3.767 7.685 2.369 -0.3124 -0.2130 1.2285 33808TIP3 OH257997 4.854 1.800 12.465 0.3807 -0.3159 0.3282 33808TIP3 H157998 4.846 1.893 12.443 -0.6425 -0.4736 -0.0384 33808TIP3 H257999 4.942 1.776 12.437 2.4025 1.5097 4.2167 33809TIP3 OH258000 5.313 0.218 4.307 -0.3863 0.5376 -0.1620 33809TIP3 H158001 5.232 0.269 4.311 -0.8335 0.1366 -2.5984 33809TIP3 H258002 5.372 0.271 4.254 0.0655 -0.2483 -0.4603 33810TIP3 OH258003 2.124 1.532 4.312 0.0438 0.2216 0.4717 33810TIP3 H158004 2.216 1.555 4.296 0.7746 -1.2985 2.1328 33810TIP3 H258005 2.077 1.614 4.301 1.5584 0.9880 -0.6935 33811TIP3 OH258006 2.924 10.327 4.536 0.1008 -0.2492 -0.4603 33811TIP3 H158007 2.834 10.295 4.547 0.1275 -0.0857 0.2425 33811TIP3 H258008 2.917 10.393 4.466 -0.1804 -0.8230 -0.9833 33812TIP3 OH258009 0.729 2.487 12.373 -0.1279 -0.7670 -0.2140 33812TIP3 H158010 0.769 2.474 12.459 -0.8803 1.9236 0.6164 33812TIP3 H258011 0.730 2.400 12.333 1.1867 -1.8895 2.0793 33813TIP3 OH258012 2.422 0.130 3.675 1.0754 0.2137 0.3364 33813TIP3 H158013 2.358 0.059 3.672 1.6407 -0.3072 0.0950 33813TIP3 H258014 2.503 0.089 3.643 1.3737 1.0132 0.0547 33814TIP3 OH258015 11.588 10.293 9.757 -0.1850 -0.5239 -0.5311 33814TIP3 H158016 11.580 10.371 9.812 0.7190 -1.9484 1.7903 33814TIP3 H258017 11.682 10.276 9.754 -0.3605 -1.4177 -1.1564 33815TIP3 OH258018 7.191 1.589 0.275 0.3287 0.1349 0.1122 33815TIP3 H158019 7.257 1.527 0.307 1.6745 0.0173 -2.5935 33815TIP3 H258020 7.125 1.533 0.233 0.2366 0.4161 -0.1160 33816TIP3 OH258021 1.231 0.709 12.569 0.3721 0.0036 -0.1177 33816TIP3 H158022 1.259 0.658 12.493 0.1663 0.2797 -0.3798 33816TIP3 H258023 1.266 0.797 12.553 0.4769 0.0215 0.1934 33817TIP3 OH258024 3.028 3.798 11.775 -0.0250 -0.6916 -0.1070 33817TIP3 H158025 2.997 3.864 11.713 -0.3089 0.3200 1.0774 33817TIP3 H258026 2.949 3.750 11.801 0.0042 -0.7416 -0.1111 33818TIP3 OH258027 1.503 11.254 11.462 -0.3639 -0.3493 -0.6941 33818TIP3 H158028 1.459 11.336 11.440 0.3743 0.1601 -0.3004 33818TIP3 H258029 1.584 11.281 11.504 0.2241 -1.2767 -1.2123 33819TIP3 OH258030 9.790 4.600 0.957 0.4297 0.1163 -0.1237 33819TIP3 H158031 9.787 4.523 1.013 2.7055 -0.1116 -0.2262 33819TIP3 H258032 9.794 4.566 0.868 0.5228 0.3725 -0.2201 33820TIP3 OH258033 4.499 2.399 4.479 0.7668 0.2251 -0.2834 33820TIP3 H158034 4.520 2.479 4.526 -1.5972 0.6576 0.1457 33820TIP3 H258035 4.450 2.346 4.542 -0.3956 -0.2057 -1.5123 33821TIP3 OH258036 5.419 7.082 0.599 -0.3585 0.3029 0.3066 33821TIP3 H158037 5.339 7.132 0.588 -1.0762 -0.3355 2.1939 33821TIP3 H258038 5.392 6.990 0.590 -0.0153 0.0444 1.6292 33822TIP3 OH258039 4.345 0.302 4.391 -0.4055 -0.3008 -0.1577 33822TIP3 H158040 4.364 0.395 4.405 0.1764 -0.6218 1.3809 33822TIP3 H258041 4.386 0.282 4.308 0.7214 0.4929 0.1774 33823TIP3 OH258042 9.223 1.932 1.851 -0.1299 -0.2182 -0.0149 33823TIP3 H158043 9.247 2.024 1.843 -2.2148 0.3394 -0.1537 33823TIP3 H258044 9.299 1.885 1.815 0.7391 1.4299 -0.4524 33824TIP3 OH258045 8.643 0.059 0.370 0.5037 -0.2874 -0.6670 33824TIP3 H158046 8.687 0.018 0.444 0.2373 2.2155 1.0001 33824TIP3 H258047 8.688 0.024 0.293 1.4328 -2.2486 0.6914 33825TIP3 OH258048 10.592 2.938 11.540 -0.0266 -0.6822 -0.3635 33825TIP3 H158049 10.524 3.005 11.540 1.2248 0.7147 1.3957 33825TIP3 H258050 10.578 2.889 11.621 1.4931 0.1598 0.4524 33826TIP3 OH258051 8.749 10.543 12.138 0.2784 -0.0677 0.1067 33826TIP3 H158052 8.699 10.556 12.219 0.2926 0.2858 0.0599 33826TIP3 H258053 8.708 10.467 12.097 0.2262 -0.2082 0.4125 33827TIP3 OH258054 7.021 5.898 9.475 0.1452 -0.2582 -0.5340 33827TIP3 H158055 6.984 5.944 9.400 -2.0721 -0.6315 0.2782 33827TIP3 H258056 7.062 5.967 9.527 2.9414 -0.1348 -2.6332 33828TIP3 OH258057 4.653 10.868 0.310 -0.8247 0.0503 -0.4688 33828TIP3 H158058 4.662 10.919 0.391 -0.7645 -3.0221 1.6315 33828TIP3 H258059 4.558 10.868 0.294 -0.9740 -0.2986 0.3311 33829TIP3 OH258060 0.665 4.478 1.086 0.2842 -0.0690 -0.6135 33829TIP3 H158061 0.572 4.459 1.094 0.3054 -0.8004 -1.8260 33829TIP3 H258062 0.671 4.573 1.092 -0.3959 -0.0988 0.6585 33830TIP3 OH258063 2.131 6.830 3.131 0.2821 -1.0971 0.4404 33830TIP3 H158064 2.207 6.814 3.075 -2.1723 -3.3464 -2.6053 33830TIP3 H258065 2.154 6.909 3.180 3.4773 -0.0653 -2.3183 33831TIP3 OH258066 5.851 9.773 2.300 0.7639 -0.0182 0.2046 33831TIP3 H158067 5.873 9.710 2.231 -1.3001 -0.2490 -0.3120 33831TIP3 H258068 5.768 9.811 2.271 0.2378 0.4389 2.2103 33832TIP3 OH258069 1.487 10.272 0.901 -0.4228 0.1872 -0.1854 33832TIP3 H158070 1.394 10.253 0.896 -0.3525 -0.0739 -0.5424 33832TIP3 H258071 1.527 10.216 0.834 0.0570 -0.1323 0.3633 33833TIP3 OH258072 3.184 10.546 12.813 -0.2110 0.5593 0.3036 33833TIP3 H158073 3.175 10.641 12.815 0.2607 0.6036 0.6097 33833TIP3 H258074 3.194 10.525 12.720 -0.5105 0.7862 0.2172 33834TIP3 OH258075 10.595 2.071 4.513 -0.6324 0.5326 -0.8461 33834TIP3 H158076 10.550 2.055 4.596 -0.7584 0.2133 -0.9787 33834TIP3 H258077 10.679 2.111 4.539 -1.1324 1.4788 -0.6183 33835TIP3 OH258078 11.355 1.888 13.086 1.2504 -0.0628 0.4494 33835TIP3 H158079 11.272 1.858 13.123 1.0962 2.3340 2.3266 33835TIP3 H258080 11.419 1.823 13.113 0.4079 -0.5534 1.3128 33836TIP3 OH258081 4.862 4.537 4.256 -0.0023 -0.2136 0.4358 33836TIP3 H158082 4.863 4.471 4.325 1.1145 0.0481 0.6804 33836TIP3 H258083 4.772 4.569 4.255 -0.1438 -0.5510 1.4513 33837TIP3 OH258084 9.882 7.049 2.989 0.2388 0.6236 0.6425 33837TIP3 H158085 9.823 7.058 3.064 -0.6538 -0.7203 0.1266 33837TIP3 H258086 9.832 7.080 2.914 -0.1044 -1.1562 0.0924 33838TIP3 OH258087 2.462 7.324 4.793 0.1125 -0.3119 -0.2796 33838TIP3 H158088 2.531 7.341 4.729 0.3036 -2.2222 -0.6437 33838TIP3 H258089 2.395 7.277 4.743 -0.4615 -0.4272 0.5825 33839TIP3 OH258090 9.717 9.910 9.420 -0.4831 0.0282 0.1267 33839TIP3 H158091 9.802 9.936 9.456 -1.1199 0.9449 1.0454 33839TIP3 H258092 9.672 9.993 9.404 0.0334 -0.2528 -3.6585 33840TIP3 OH258093 4.210 0.246 13.257 0.0135 0.2777 -0.5468 33840TIP3 H158094 4.237 0.160 13.224 1.8858 0.7420 -0.3276 33840TIP3 H258095 4.269 0.308 13.215 -0.1504 1.2840 0.6374 33841TIP3 OH258096 8.845 9.421 9.262 -0.3975 0.3735 -0.5531 33841TIP3 H158097 8.932 9.405 9.298 -0.3631 -0.4834 -0.9906 33841TIP3 H258098 8.794 9.344 9.287 -1.1690 1.0688 0.0833 33842TIP3 OH258099 9.154 5.701 2.165 -0.2752 -0.0074 0.7297 33842TIP3 H158100 9.179 5.613 2.192 0.2556 0.1862 0.8977 33842TIP3 H258101 9.059 5.700 2.161 -0.2509 -0.8244 -0.0832 33843TIP3 OH258102 4.251 5.448 4.081 0.1739 -0.3854 -0.3939 33843TIP3 H158103 4.283 5.387 4.015 0.0081 -2.3215 1.2187 33843TIP3 H258104 4.210 5.518 4.031 1.4885 -0.9369 -2.3567 33844TIP3 OH258105 3.721 1.805 2.376 -0.8567 0.0428 -0.1260 33844TIP3 H158106 3.754 1.798 2.287 -1.1701 1.0921 -0.3339 33844TIP3 H258107 3.758 1.887 2.409 -0.8852 -0.2477 0.6568 33845TIP3 OH258108 0.132 5.733 3.725 0.5350 0.4060 0.1430 33845TIP3 H158109 0.041 5.761 3.720 -0.0855 -1.2210 1.3872 33845TIP3 H258110 0.155 5.745 3.818 1.5287 0.5984 -0.1153 33846TIP3 OH258111 1.364 10.528 10.104 -0.1054 0.3558 -0.0851 33846TIP3 H158112 1.378 10.460 10.170 -1.2191 0.3639 0.1746 33846TIP3 H258113 1.438 10.588 10.116 0.9652 -0.8491 -0.4054 33847TIP3 OH258114 1.079 7.781 1.138 -0.0690 -0.8164 0.0929 33847TIP3 H158115 1.137 7.770 1.213 0.1379 -3.6846 -0.3570 33847TIP3 H258116 1.137 7.805 1.066 -0.0212 0.1847 0.4546 33848TIP3 OH258117 1.517 9.601 11.680 -0.2633 0.3542 0.0167 33848TIP3 H158118 1.554 9.665 11.619 1.6433 -0.2782 0.4636 33848TIP3 H258119 1.501 9.652 11.760 -1.6197 0.9036 -0.5597 33849TIP3 OH258120 2.856 1.119 9.456 0.0629 -0.2880 -0.4218 33849TIP3 H158121 2.765 1.115 9.426 0.3259 -0.3658 -1.2312 33849TIP3 H258122 2.904 1.065 9.393 0.6985 -0.0684 -0.1266 33850TIP3 OH258123 11.444 6.758 0.722 -0.2524 -0.2021 0.3534 33850TIP3 H158124 11.487 6.783 0.640 1.3591 -1.1498 0.8540 33850TIP3 H258125 11.431 6.840 0.769 -1.1994 0.3544 -0.8430 33851TIP3 OH258126 10.103 3.878 12.023 -0.5751 -0.7322 0.1174 33851TIP3 H158127 10.044 3.881 12.099 -0.5456 -1.4975 0.1795 33851TIP3 H258128 10.186 3.913 12.056 0.0112 -2.7785 1.0059 33852TIP3 OH258129 6.088 7.472 4.485 0.2023 -0.7105 0.4424 33852TIP3 H158130 6.079 7.484 4.580 -1.9831 -0.3509 0.2389 33852TIP3 H258131 6.110 7.560 4.452 -0.0836 -0.6153 0.5076 33853TIP3 OH258132 8.997 3.689 13.537 0.9177 -0.1991 0.1759 33853TIP3 H158133 8.989 3.773 13.492 -1.6475 -1.4466 -1.9360 33853TIP3 H258134 9.064 3.705 13.605 0.2960 3.5994 0.1354 33854TIP3 OH258135 2.530 0.949 10.241 -0.5691 -0.0379 -0.4144 33854TIP3 H158136 2.464 0.928 10.175 -0.5207 0.2722 -0.5644 33854TIP3 H258137 2.601 0.990 10.192 0.0669 -1.0369 -0.3567 33855TIP3 OH258138 2.692 8.661 11.316 -0.3520 -0.4946 0.0311 33855TIP3 H158139 2.624 8.710 11.270 -1.0775 -1.1456 0.3914 33855TIP3 H258140 2.673 8.570 11.296 -0.0783 -0.7261 0.8190 33856TIP3 OH258141 5.430 2.969 2.654 -0.7978 0.3341 0.3372 33856TIP3 H158142 5.447 3.060 2.627 1.2100 0.3467 1.4091 33856TIP3 H258143 5.340 2.952 2.627 -1.2337 2.6571 0.1229 33857TIP3 OH258144 0.526 2.920 4.556 0.4455 -0.1149 -0.6327 33857TIP3 H158145 0.584 2.951 4.625 -0.8823 0.8213 0.1115 33857TIP3 H258146 0.583 2.869 4.498 1.8511 0.1811 0.4248 33858TIP3 OH258147 0.778 7.307 0.110 0.1480 -0.5001 -0.2845 33858TIP3 H158148 0.819 7.254 0.041 1.1575 -0.0900 -0.0141 33858TIP3 H258149 0.698 7.341 0.069 -0.1555 -1.6409 -0.6949 33859TIP3 OH258150 2.244 3.542 9.289 -0.2230 -0.0997 -0.5561 33859TIP3 H158151 2.288 3.510 9.211 0.9766 1.5500 -0.6057 33859TIP3 H258152 2.261 3.476 9.356 -0.4996 -1.0784 -1.4274 33860TIP3 OH258153 2.496 4.555 2.623 0.2925 0.0995 0.5985 33860TIP3 H158154 2.451 4.573 2.705 -2.0954 1.2525 -0.8535 33860TIP3 H258155 2.461 4.471 2.593 -0.3367 0.6090 -0.1451 33861TIP3 OH258156 1.260 2.404 5.093 -0.6713 -0.3026 0.3409 33861TIP3 H158157 1.283 2.361 5.011 -0.3850 -1.4099 0.9864 33861TIP3 H258158 1.167 2.422 5.085 -1.0411 -2.0029 0.4655 33862TIP3 OH258159 6.699 9.066 11.246 -0.2391 0.3522 0.4526 33862TIP3 H158160 6.604 9.079 11.238 -0.0793 0.4146 -2.2753 33862TIP3 H258161 6.708 8.972 11.260 -0.7062 0.2112 -0.1148 33863TIP3 OH258162 6.634 1.099 12.799 0.3675 0.1764 0.3823 33863TIP3 H158163 6.548 1.071 12.830 0.3591 -1.0009 -0.6056 33863TIP3 H258164 6.696 1.041 12.843 0.6194 0.7049 0.7293 33864TIP3 OH258165 7.633 7.177 12.967 0.0528 0.8095 -0.2475 33864TIP3 H158166 7.690 7.128 13.027 -0.6616 -1.9217 -1.6293 33864TIP3 H258167 7.689 7.246 12.931 1.1554 1.0172 1.7183 33865TIP3 OH258168 7.567 7.788 2.657 -0.2619 -0.2732 0.0877 33865TIP3 H158169 7.522 7.849 2.716 0.3760 0.1975 0.1036 33865TIP3 H258170 7.547 7.701 2.692 0.9644 0.0349 1.6577 33866TIP3 OH258171 5.204 2.403 0.670 -0.2501 0.0771 -0.3502 33866TIP3 H158172 5.217 2.496 0.650 0.0766 0.6245 2.0801 33866TIP3 H258173 5.124 2.379 0.623 0.7315 0.9942 -2.6467 33867TIP3 OH258174 3.350 5.501 1.450 0.2469 0.2244 -0.5641 33867TIP3 H158175 3.366 5.435 1.383 2.3362 1.2882 -1.2307 33867TIP3 H258176 3.356 5.454 1.533 0.7780 -0.5948 -1.0495 33868TIP3 OH258177 6.643 7.258 9.400 0.1083 0.4471 0.1496 33868TIP3 H158178 6.624 7.351 9.415 0.1266 0.4231 0.3315 33868TIP3 H258179 6.733 7.257 9.369 0.0236 0.5110 -0.1015 33869TIP3 OH258180 2.155 9.159 10.432 -0.4966 0.0753 0.3907 33869TIP3 H158181 2.138 9.084 10.375 0.8256 -1.1286 1.5069 33869TIP3 H258182 2.149 9.235 10.375 -2.5144 -0.7939 -0.6566 33870TIP3 OH258183 8.667 0.372 4.172 0.3153 0.4547 0.2193 33870TIP3 H158184 8.572 0.368 4.176 0.1857 0.3972 -1.9630 33870TIP3 H258185 8.688 0.465 4.165 0.3228 0.4058 -0.5303 33871TIP3 OH258186 6.625 10.194 12.059 0.3250 -0.1371 -0.0069 33871TIP3 H158187 6.690 10.128 12.083 0.2585 -0.2711 -0.1956 33871TIP3 H258188 6.576 10.209 12.140 -0.1535 -0.8818 -0.1376 33872TIP3 OH258189 10.423 8.339 11.776 0.3018 0.2955 0.1036 33872TIP3 H158190 10.369 8.276 11.729 -1.0452 1.7783 -0.4242 33872TIP3 H258191 10.447 8.294 11.857 1.4561 -1.7637 -1.2973 33873TIP3 OH258192 0.331 2.201 4.243 -0.2091 0.2046 -0.4838 33873TIP3 H158193 0.387 2.224 4.317 -0.0645 0.0787 -0.5558 33873TIP3 H258194 0.254 2.161 4.284 -0.8027 1.4835 -0.3072 33874TIP3 OH258195 4.772 1.759 10.445 -0.6834 -0.0592 0.4486 33874TIP3 H158196 4.681 1.734 10.458 -0.4288 -0.4120 1.6995 33874TIP3 H258197 4.820 1.677 10.449 -0.3826 0.0125 -1.1468 33875TIP3 OH258198 1.158 8.391 13.544 -0.0624 0.4779 -0.0871 33875TIP3 H158199 1.224 8.328 13.574 -1.4575 -0.8174 0.3897 33875TIP3 H258200 1.205 8.474 13.537 1.2454 -0.0432 1.7963 33876TIP3 OH258201 2.268 10.730 13.224 -0.2501 -0.1407 0.0625 33876TIP3 H158202 2.271 10.682 13.142 -1.6402 -0.3188 0.0925 33876TIP3 H258203 2.214 10.807 13.205 1.4174 1.1265 0.1765 33877TIP3 OH258204 7.340 0.414 13.441 0.3255 0.0459 0.3901 33877TIP3 H158205 7.383 0.477 13.383 -0.4686 1.3136 1.1364 33877TIP3 H258206 7.286 0.361 13.383 3.6325 -2.3711 -0.7714 33878TIP3 OH258207 9.534 3.036 3.527 -0.2632 0.0596 -0.2437 33878TIP3 H158208 9.615 3.077 3.496 0.6788 0.3359 2.3615 33878TIP3 H258209 9.556 2.943 3.534 0.2042 0.2612 1.3835 33879TIP3 OH258210 5.030 4.972 0.920 -0.2637 0.0434 -0.0310 33879TIP3 H158211 5.010 5.066 0.913 1.5060 0.3370 -2.2011 33879TIP3 H258212 4.954 4.929 0.880 -0.2863 0.6589 -0.6745 33880TIP3 OH258213 0.497 8.871 8.837 0.0128 0.0449 -0.1612 33880TIP3 H158214 0.510 8.816 8.914 -0.6337 0.2863 0.1320 33880TIP3 H258215 0.487 8.810 8.764 0.7090 -0.1830 -0.0673 33881TIP3 OH258216 2.487 0.280 1.955 0.1969 0.2147 -0.3509 33881TIP3 H158217 2.515 0.356 1.905 0.5755 0.4045 0.1374 33881TIP3 H258218 2.411 0.246 1.908 -1.4969 2.3030 0.6884 33882TIP3 OH258219 3.894 0.632 11.800 -0.3628 -1.0396 -0.1937 33882TIP3 H158220 3.824 0.626 11.866 -1.3087 -1.5079 -1.2185 33882TIP3 H258221 3.883 0.720 11.763 -1.0253 -1.4541 -1.0067 33883TIP3 OH258222 4.541 0.438 12.222 0.0640 -0.1291 -0.7669 33883TIP3 H158223 4.544 0.494 12.144 2.3828 0.7254 -0.1698 33883TIP3 H258224 4.581 0.356 12.194 -0.3918 -0.3288 -0.8319 33884TIP3 OH258225 0.737 0.581 13.441 0.3081 -0.5825 0.5268 33884TIP3 H158226 0.776 0.505 13.484 0.2950 0.0674 1.7196 33884TIP3 H258227 0.810 0.642 13.429 0.1913 -0.5061 0.1956 33885TIP3 OH258228 1.588 2.919 1.676 -0.6960 -0.3727 0.2633 33885TIP3 H158229 1.602 2.882 1.763 2.3394 -3.1658 -1.1717 33885TIP3 H258230 1.676 2.936 1.643 -1.7807 1.4854 -1.9778 33886TIP3 OH258231 9.564 5.257 3.306 0.1639 0.5296 0.1500 33886TIP3 H158232 9.553 5.351 3.324 2.2598 0.7642 0.4467 33886TIP3 H258233 9.536 5.214 3.386 -0.5877 0.9183 0.1018 33887TIP3 OH258234 9.096 10.312 2.854 -0.2189 0.0155 -0.5735 33887TIP3 H158235 9.059 10.241 2.907 -0.5020 0.4943 -0.1259 33887TIP3 H258236 9.115 10.382 2.916 0.2608 0.2562 -0.9818 33888TIP3 OH258237 10.594 9.192 4.162 0.4459 0.2212 -0.2058 33888TIP3 H158238 10.642 9.248 4.101 1.1583 2.1023 1.9553 33888TIP3 H258239 10.644 9.197 4.243 -0.7351 -1.8027 0.7151 33889TIP3 OH258240 6.513 10.466 9.613 -0.1660 -0.0788 0.2143 33889TIP3 H158241 6.565 10.475 9.693 0.4729 -1.2304 -0.0501 33889TIP3 H258242 6.535 10.542 9.561 -0.1649 0.3975 0.8916 33890TIP3 OH258243 6.489 3.850 13.618 0.2132 0.2430 0.9595 33890TIP3 H158244 6.443 3.872 13.537 0.1215 -1.6196 0.4594 33890TIP3 H258245 6.572 3.898 13.611 0.4000 -0.2318 -0.4588 33891TIP3 OH258246 6.189 5.642 3.496 -0.1139 -0.3822 -0.5708 33891TIP3 H158247 6.223 5.555 3.517 -0.8972 -1.0485 -1.9730 33891TIP3 H258248 6.120 5.626 3.432 -0.4686 1.2571 -0.6303 33892TIP3 OH258249 1.909 7.845 3.400 -0.2018 0.0105 -0.5481 33892TIP3 H158250 1.973 7.832 3.470 0.8419 -2.0470 -1.7974 33892TIP3 H258251 1.836 7.788 3.423 -0.3224 0.1477 -0.5894 33893TIP3 OH258252 7.461 0.958 1.890 0.2101 -0.2291 0.0895 33893TIP3 H158253 7.495 0.923 1.808 -0.1329 -0.0088 -0.1531 33893TIP3 H258254 7.366 0.944 1.884 0.0963 0.4960 0.0983 33894TIP3 OH258255 10.950 9.315 4.884 -0.2352 0.0626 0.3320 33894TIP3 H158256 10.859 9.288 4.874 -0.1750 -0.1685 0.3917 33894TIP3 H258257 10.955 9.400 4.842 -0.1703 -0.5296 -0.8862 33895TIP3 OH258258 1.791 5.364 10.315 -0.3903 0.4793 0.0923 33895TIP3 H158259 1.854 5.375 10.386 1.6278 1.0330 -1.6591 33895TIP3 H258260 1.790 5.270 10.298 -1.4360 0.2576 1.2904 33896TIP3 OH258261 10.640 2.620 4.551 0.2353 -0.0237 -0.2819 33896TIP3 H158262 10.682 2.548 4.597 -1.1489 -0.6765 0.0075 33896TIP3 H258263 10.564 2.642 4.605 0.3311 1.2822 -0.6595 33897TIP3 OH258264 2.487 0.770 9.316 -0.1546 0.3369 0.0289 33897TIP3 H158265 2.537 0.802 9.241 -1.1948 1.0048 -0.4074 33897TIP3 H258266 2.405 0.820 9.313 -0.9782 -0.9279 0.5249 33898TIP3 OH258267 9.316 1.330 10.921 0.1935 -0.7700 0.2550 33898TIP3 H158268 9.306 1.300 11.012 -1.0750 -2.2048 -0.3139 33898TIP3 H258269 9.247 1.284 10.873 -0.5330 1.5991 -1.0845 33899TIP3 OH258270 10.424 5.480 1.438 -0.2110 -0.2628 -0.6579 33899TIP3 H158271 10.429 5.434 1.354 -2.3230 -0.8678 -0.4861 33899TIP3 H258272 10.334 5.510 1.444 -0.1551 -0.3824 1.4815 33900TIP3 OH258273 3.431 10.792 11.610 0.7479 -0.2652 0.1033 33900TIP3 H158274 3.399 10.797 11.701 0.8868 -0.6155 0.1697 33900TIP3 H258275 3.380 10.721 11.570 0.8804 -0.2915 -0.0182 33901TIP3 OH258276 6.460 1.058 3.212 -0.0073 -0.0393 -0.4343 33901TIP3 H158277 6.451 0.979 3.158 -0.3917 -0.5841 0.4012 33901TIP3 H258278 6.370 1.083 3.233 0.1131 0.6734 -0.7657 33902TIP3 OH258279 3.423 4.894 4.424 -0.0760 -0.1037 0.2550 33902TIP3 H158280 3.463 4.894 4.337 -0.4941 -1.4673 0.0246 33902TIP3 H258281 3.475 4.955 4.475 1.1796 -0.4843 -0.5187 33903TIP3 OH258282 0.665 9.108 2.656 -0.1381 -0.3032 0.0125 33903TIP3 H158283 0.691 9.036 2.714 -0.8055 -1.1984 -0.7685 33903TIP3 H258284 0.748 9.147 2.627 0.3278 -1.9540 -1.0012 33904TIP3 OH258285 5.226 0.801 12.643 -0.0671 -0.0356 0.3208 33904TIP3 H158286 5.159 0.776 12.707 -0.5988 0.8726 0.1354 33904TIP3 H258287 5.180 0.857 12.581 0.7985 0.3395 0.0028 33905TIP3 OH258288 3.801 2.828 12.337 -0.3324 0.1059 0.1322 33905TIP3 H158289 3.720 2.866 12.303 -0.4087 0.0843 0.2905 33905TIP3 H258290 3.857 2.903 12.354 -1.2722 0.3576 2.5500 33906TIP3 OH258291 10.240 0.086 2.502 -0.2208 -0.0630 0.3681 33906TIP3 H158292 10.272 0.120 2.586 0.3974 0.6044 -0.1272 33906TIP3 H258293 10.309 0.026 2.473 -0.5631 -0.5098 0.4625 33907TIP3 OH258294 7.228 4.796 13.305 0.1631 -0.0445 -0.0154 33907TIP3 H158295 7.288 4.855 13.350 -1.9879 2.3210 -0.0511 33907TIP3 H258296 7.260 4.793 13.215 2.7647 -2.4887 0.8084 33908TIP3 OH258297 2.880 5.343 0.245 -0.7676 0.1222 -0.2822 33908TIP3 H158298 2.798 5.367 0.201 -0.8589 0.1373 -0.1027 33908TIP3 H258299 2.906 5.423 0.291 -0.7056 0.0853 -0.2541 33909TIP3 OH258300 3.016 10.839 0.415 -0.4535 -0.3742 -0.2469 33909TIP3 H158301 3.058 10.773 0.358 2.4928 0.1609 1.1050 33909TIP3 H258302 3.058 10.921 0.390 -0.6767 0.2018 1.2287 33910TIP3 OH258303 6.880 10.349 0.688 0.3939 -0.1213 0.0133 33910TIP3 H158304 6.830 10.335 0.608 0.7539 2.3417 -0.7556 33910TIP3 H258305 6.819 10.391 0.748 0.5352 -0.5537 0.4642 33911TIP3 OH258306 8.295 8.709 1.039 -0.5979 0.1347 -0.1943 33911TIP3 H158307 8.278 8.676 0.951 -0.9461 0.8715 -0.4038 33911TIP3 H258308 8.210 8.740 1.070 -0.6458 -0.8423 0.7133 33912TIP3 OH258309 1.032 11.540 12.942 -0.1616 0.3807 -0.2149 33912TIP3 H158310 1.026 11.631 12.969 1.4938 0.5609 -0.3555 33912TIP3 H258311 0.946 11.520 12.905 -0.6243 1.8038 0.0332 33913TIP3 OH258312 9.821 1.311 12.853 0.0248 0.2324 0.2991 33913TIP3 H158313 9.870 1.262 12.787 -1.6117 -1.3965 0.2313 33913TIP3 H258314 9.886 1.333 12.920 1.0781 -0.8579 -0.3234 33914TIP3 OH258315 4.705 3.630 9.856 0.4855 -0.2705 0.2400 33914TIP3 H158316 4.654 3.553 9.831 0.1619 0.3747 -1.1912 33914TIP3 H258317 4.640 3.694 9.884 0.4323 0.5949 -1.7009 33915TIP3 OH258318 4.316 1.383 2.457 -0.2083 -0.3049 -0.1399 33915TIP3 H158319 4.288 1.376 2.548 -0.6928 1.5954 -0.1069 33915TIP3 H258320 4.272 1.310 2.413 2.2784 -3.0643 1.5700 33916TIP3 OH258321 3.815 2.326 2.031 -0.8682 -0.3004 0.1917 33916TIP3 H158322 3.727 2.307 1.999 -1.4065 1.1539 0.7453 33916TIP3 H258323 3.844 2.244 2.071 -1.6305 -1.0421 -0.7188 33917TIP3 OH258324 4.369 7.473 3.237 -0.5434 0.3362 -0.0806 33917TIP3 H158325 4.403 7.562 3.232 -0.4862 0.4417 1.5699 33917TIP3 H258326 4.441 7.422 3.275 -1.5023 0.1898 1.6654 33918TIP3 OH258327 8.048 5.177 1.579 0.5198 0.6506 -0.0503 33918TIP3 H158328 8.042 5.163 1.485 -0.4226 -1.8180 0.3078 33918TIP3 H258329 8.118 5.118 1.607 -2.2572 -2.3211 1.3085 33919TIP3 OH258330 7.833 8.969 9.188 -0.6961 -0.2108 -0.0085 33919TIP3 H158331 7.856 8.892 9.240 1.9040 0.4819 -0.0011 33919TIP3 H258332 7.783 8.935 9.114 -1.9870 -1.5427 1.4190 33920TIP3 OH258333 3.682 0.703 12.485 -0.1563 0.5012 0.6526 33920TIP3 H158334 3.631 0.655 12.551 0.3138 -0.8160 0.0855 33920TIP3 H258335 3.639 0.683 12.402 0.7011 0.1564 0.2780 33921TIP3 OH258336 2.514 11.150 2.837 0.2885 0.0239 0.4116 33921TIP3 H158337 2.581 11.135 2.770 0.2981 -2.4526 0.8685 33921TIP3 H258338 2.467 11.228 2.808 2.5805 1.1395 -0.5430 33922TIP3 OH258339 1.870 1.097 10.262 -0.0728 -0.2386 0.1050 33922TIP3 H158340 1.898 1.081 10.352 1.5584 -1.6435 -0.6022 33922TIP3 H258341 1.951 1.096 10.211 -1.1477 -1.9621 -1.7186 33923TIP3 OH258342 4.033 5.812 1.081 -0.6063 0.4618 0.3818 33923TIP3 H158343 4.076 5.855 1.155 0.7518 -1.6424 0.8803 33923TIP3 H258344 4.092 5.826 1.007 -2.5042 3.5843 -0.7542 33924TIP3 OH258345 6.538 5.013 3.567 -0.0147 0.0454 -0.0331 33924TIP3 H158346 6.615 5.028 3.513 -0.9231 -0.7207 -1.6289 33924TIP3 H258347 6.548 4.923 3.598 0.5336 0.5044 1.1629 33925TIP3 OH258348 5.987 0.571 11.954 -0.1851 0.6391 -0.3979 33925TIP3 H158349 6.006 0.515 11.878 0.7788 -0.4042 0.5649 33925TIP3 H258350 5.971 0.658 11.917 1.3004 0.3838 -1.7363 33926TIP3 OH258351 1.856 3.961 13.054 0.1083 0.2064 -0.0956 33926TIP3 H158352 1.902 3.947 12.972 -0.8013 -1.7631 -0.3292 33926TIP3 H258353 1.889 3.892 13.112 -1.7263 -0.6077 0.0545 33927TIP3 OH258354 4.309 7.063 11.597 0.3147 0.2190 0.7719 33927TIP3 H158355 4.373 7.078 11.667 0.0121 -0.0880 1.1210 33927TIP3 H258356 4.359 7.023 11.527 0.3360 -0.9125 1.4070 33928TIP3 OH258357 4.896 5.824 2.129 -0.4049 -0.1653 -0.5121 33928TIP3 H158358 4.934 5.869 2.205 0.2343 -1.7071 0.1273 33928TIP3 H258359 4.852 5.893 2.079 2.5444 1.6145 -0.8730 33929TIP3 OH258360 3.709 2.565 4.711 0.1789 -0.1907 -0.2159 33929TIP3 H158361 3.783 2.531 4.761 -0.1980 0.7003 0.9987 33929TIP3 H258362 3.727 2.540 4.621 2.0733 0.2100 0.0177 33930TIP3 OH258363 4.931 5.986 3.142 0.2936 0.3211 -0.1282 33930TIP3 H158364 4.886 6.062 3.178 2.2690 1.9510 -0.8514 33930TIP3 H258365 4.880 5.962 3.064 -0.4453 0.8172 0.2013 33931TIP3 OH258366 2.961 6.143 2.339 0.2720 0.2012 0.4863 33931TIP3 H158367 2.878 6.178 2.373 -0.0842 -0.9669 0.8567 33931TIP3 H258368 2.943 6.125 2.246 0.6921 1.6655 0.0864 33932TIP3 OH258369 0.367 5.767 3.592 -0.3738 -0.2408 -0.2931 33932TIP3 H158370 0.286 5.747 3.639 0.2210 0.1236 0.9201 33932TIP3 H258371 0.387 5.687 3.543 -2.3726 0.2319 -2.0198 33933TIP3 OH258372 5.964 8.517 13.435 0.1746 -0.4510 -0.4595 33933TIP3 H158373 6.050 8.485 13.463 -0.7964 -3.2219 -0.4212 33933TIP3 H258374 5.946 8.591 13.494 2.0105 -0.5322 0.2727 33934TIP3 OH258375 1.420 0.334 13.614 0.1353 -0.0800 -0.3786 33934TIP3 H158376 1.328 0.355 13.630 0.6306 1.8987 0.1172 33934TIP3 H258377 1.434 0.357 13.522 0.2560 0.0324 -0.3309 33935TIP3 OH258378 8.935 1.438 1.577 0.3023 1.3564 -0.2518 33935TIP3 H158379 9.005 1.388 1.535 -0.3471 -0.2866 0.5534 33935TIP3 H258380 8.957 1.436 1.671 -0.0261 2.1372 -0.1469 33936TIP3 OH258381 5.301 10.943 0.898 0.1768 0.1357 0.0732 33936TIP3 H158382 5.222 10.923 0.949 0.8103 -0.8230 0.7101 33936TIP3 H258383 5.280 11.024 0.851 -0.2615 1.3211 2.2120 33937TIP3 OH258384 5.942 5.975 2.213 0.2089 -0.0312 0.0952 33937TIP3 H158385 5.980 6.045 2.266 -0.6659 1.8006 -1.5699 33937TIP3 H258386 6.002 5.964 2.140 -0.6323 0.4093 -0.6903 33938TIP3 OH258387 10.080 3.995 2.425 -0.3088 0.1785 -0.0112 33938TIP3 H158388 10.118 3.957 2.503 0.7585 1.2002 -0.0125 33938TIP3 H258389 10.076 4.089 2.443 0.2366 0.4676 -1.2796 33939TIP3 OH258390 8.623 0.077 0.796 -0.1066 0.0450 -0.5119 33939TIP3 H158391 8.645 0.155 0.746 0.5026 -0.1215 -0.5078 33939TIP3 H258392 8.644 0.004 0.738 -0.8666 -0.1195 -0.5945 33940TIP3 OH258393 9.167 2.853 12.480 -0.3626 0.5966 -0.0788 33940TIP3 H158394 9.076 2.879 12.492 -0.2595 0.5620 0.8665 33940TIP3 H258395 9.166 2.758 12.490 -0.4206 0.4389 -1.4360 33941TIP3 OH258396 4.418 8.900 2.724 0.3093 0.3981 -0.1983 33941TIP3 H158397 4.512 8.891 2.743 -0.0736 -0.1347 1.6833 33941TIP3 H258398 4.387 8.963 2.789 -0.3357 1.9933 -1.9787 33942TIP3 OH258399 3.273 5.636 10.169 -0.2655 0.3083 -0.1491 33942TIP3 H158400 3.273 5.542 10.186 2.1780 0.2840 0.0947 33942TIP3 H258401 3.293 5.676 10.254 -0.8715 1.0384 -0.3331 33943TIP3 OH258402 9.684 6.282 8.990 -0.5577 -0.4628 -0.2708 33943TIP3 H158403 9.637 6.353 9.035 2.9860 0.3430 2.6597 33943TIP3 H258404 9.673 6.206 9.048 -0.8037 -1.1453 -1.1931 33944TIP3 OH258405 10.943 7.635 13.118 0.2434 -0.4364 -0.0944 33944TIP3 H158406 11.025 7.631 13.166 -0.6166 2.7329 1.9857 33944TIP3 H258407 10.899 7.552 13.139 1.7692 -1.0237 0.9697 33945TIP3 OH258408 2.975 1.725 11.778 -0.2775 -0.3106 -0.5319 33945TIP3 H158409 2.880 1.737 11.778 -0.0362 2.0600 0.7037 33945TIP3 H258410 2.990 1.656 11.844 -1.0199 1.0018 1.0792 33946TIP3 OH258411 3.659 8.525 12.205 0.1572 0.9172 -0.2730 33946TIP3 H158412 3.628 8.452 12.151 -0.4031 0.7337 0.2891 33946TIP3 H258413 3.624 8.507 12.292 0.7385 1.4097 0.0682 33947TIP3 OH258414 4.383 0.991 1.201 -0.3365 -0.0318 0.1016 33947TIP3 H158415 4.441 1.068 1.202 -1.0493 0.5345 -0.8119 33947TIP3 H258416 4.346 0.990 1.113 -2.4906 0.2130 0.9536 33948TIP3 OH258417 8.779 3.710 1.701 0.6284 -0.2727 0.0708 33948TIP3 H158418 8.860 3.734 1.655 0.2205 1.4257 0.1759 33948TIP3 H258419 8.806 3.644 1.764 1.9647 0.3545 0.1802 33949TIP3 OH258420 1.885 2.872 13.076 -0.5244 0.0033 -0.2269 33949TIP3 H158421 1.858 2.962 13.097 -0.8473 -0.6991 2.8727 33949TIP3 H258422 1.807 2.819 13.089 0.0000 -0.8922 -0.6303 33950TIP3 OH258423 7.602 11.446 13.085 -0.0655 -0.3750 -0.6616 33950TIP3 H158424 7.560 11.469 13.002 0.9638 1.6866 -0.6803 33950TIP3 H258425 7.651 11.366 13.066 -2.4722 -1.8630 -1.0851 33951TIP3 OH258426 5.156 10.999 2.697 0.1505 0.4988 0.2400 33951TIP3 H158427 5.212 10.956 2.762 1.5217 0.1353 -1.1062 33951TIP3 H258428 5.208 10.997 2.617 -1.0369 1.9224 -0.6050 33952TIP3 OH258429 4.219 10.231 0.846 -0.5118 0.4625 0.1796 33952TIP3 H158430 4.162 10.172 0.797 -0.7051 0.7004 0.1158 33952TIP3 H258431 4.258 10.176 0.914 -1.8232 0.5716 1.0616 33953TIP3 OH258432 6.476 7.563 3.258 -0.1542 0.7624 -0.3796 33953TIP3 H158433 6.410 7.579 3.326 0.3261 0.7628 0.1031 33953TIP3 H258434 6.558 7.557 3.307 0.1836 0.6336 -0.9571 33954TIP3 OH258435 6.845 6.637 2.370 -0.2459 0.3363 -0.3890 33954TIP3 H158436 6.803 6.574 2.429 0.1152 -0.1548 -0.6478 33954TIP3 H258437 6.914 6.676 2.424 -1.3232 1.5040 0.1902 33955TIP3 OH258438 9.106 9.842 11.900 0.4412 -0.2745 -0.3168 33955TIP3 H158439 9.091 9.852 11.806 1.1734 -1.0655 -0.5338 33955TIP3 H258440 9.148 9.924 11.926 1.6659 -0.6648 -1.0048 33956TIP3 OH258441 8.418 1.886 0.708 -0.1575 -0.0584 -0.5768 33956TIP3 H158442 8.421 1.873 0.802 0.3191 -0.1388 -0.6039 33956TIP3 H258443 8.496 1.937 0.688 0.4288 -1.1327 -1.0990 33957TIP3 OH258444 4.348 6.644 12.799 0.0068 -0.0329 0.1949 33957TIP3 H158445 4.440 6.662 12.778 0.4449 -1.3898 0.8247 33957TIP3 H258446 4.337 6.676 12.888 -0.1697 0.2429 0.0745 33958TIP3 OH258447 0.387 3.741 9.929 -0.4617 -1.5670 -0.5626 33958TIP3 H158448 0.392 3.646 9.940 -0.1104 -1.2523 3.5855 33958TIP3 H258449 0.471 3.773 9.962 -0.2821 0.2288 -2.5568 33959TIP3 OH258450 10.983 1.131 10.774 0.5443 -0.0179 -0.1667 33959TIP3 H158451 11.047 1.089 10.832 -0.1996 -3.0487 -1.3400 33959TIP3 H258452 10.906 1.145 10.830 -0.0620 -2.6247 -0.2102 33960TIP3 OH258453 7.461 8.999 0.423 0.5122 -0.2919 0.2881 33960TIP3 H158454 7.369 9.021 0.406 0.4176 -0.7954 0.1214 33960TIP3 H258455 7.494 9.071 0.476 0.3783 0.5253 -0.7211 33961TIP3 OH258456 6.138 9.206 3.834 0.6490 0.5208 -0.7370 33961TIP3 H158457 6.191 9.158 3.771 0.3215 0.2770 -0.8316 33961TIP3 H258458 6.048 9.191 3.805 0.3573 -1.0550 0.7964 33962TIP3 OH258459 9.983 1.010 0.400 -0.1922 0.1609 0.3253 33962TIP3 H158460 10.063 0.959 0.395 0.1795 0.7229 0.4299 33962TIP3 H258461 9.918 0.950 0.437 0.3185 -0.1390 0.7386 33963TIP3 OH258462 5.838 1.589 1.447 -0.2016 0.0616 -0.6137 33963TIP3 H158463 5.795 1.570 1.364 1.1486 -1.2691 -1.0426 33963TIP3 H258464 5.888 1.510 1.467 0.3607 0.7666 0.9349 33964TIP3 OH258465 1.951 10.499 3.711 -0.0845 -0.6726 0.3111 33964TIP3 H158466 2.037 10.511 3.750 0.6905 1.6126 -1.8656 33964TIP3 H258467 1.969 10.470 3.622 -1.7054 -2.9219 0.6298 33965TIP3 OH258468 6.828 3.396 0.198 -0.0230 0.0242 0.3900 33965TIP3 H158469 6.788 3.309 0.206 0.6373 -0.3135 0.1368 33965TIP3 H258470 6.911 3.389 0.245 0.5290 0.1904 -0.5374 33966TIP3 OH258471 11.267 2.848 9.668 0.1168 -0.3206 -0.0440 33966TIP3 H158472 11.333 2.828 9.734 0.2357 -0.5170 -0.2192 33966TIP3 H258473 11.184 2.831 9.712 0.1922 -0.3484 0.0895 33967TIP3 OH258474 10.179 0.033 13.389 -0.2769 0.1379 -0.4395 33967TIP3 H158475 10.095 0.012 13.350 -0.0750 0.6736 -1.1852 33967TIP3 H258476 10.243 0.014 13.320 0.1844 0.0515 0.0053 33968TIP3 OH258477 1.562 4.332 13.488 -0.3601 0.0980 -0.1634 33968TIP3 H158478 1.650 4.296 13.477 -0.8661 -1.7297 1.3857 33968TIP3 H258479 1.533 4.300 13.573 -3.0381 -0.4863 -1.1893 33969TIP3 OH258480 0.041 10.792 2.899 -0.1990 0.1221 -0.3636 33969TIP3 H158481 0.054 10.840 2.818 -0.9260 0.1569 -0.4616 33969TIP3 H258482 0.055 10.700 2.875 0.3619 0.1991 -0.3523 33970TIP3 OH258483 2.193 0.454 1.872 0.6637 -0.1637 0.2885 33970TIP3 H158484 2.204 0.530 1.815 2.3475 -1.0182 -0.5828 33970TIP3 H258485 2.217 0.379 1.818 0.2267 -1.2190 1.5001 33971TIP3 OH258486 1.481 9.485 12.810 -0.3030 0.6651 0.1003 33971TIP3 H158487 1.469 9.391 12.794 -0.5447 0.2647 2.3242 33971TIP3 H258488 1.395 9.524 12.794 -0.4180 0.3625 -0.0116 33972TIP3 OH258489 5.802 11.470 4.950 -0.1928 0.0901 0.4703 33972TIP3 H158490 5.793 11.418 4.870 4.3379 -2.0826 1.0308 33972TIP3 H258491 5.784 11.560 4.923 -1.7034 -0.8928 -2.1988 33973TIP3 OH258492 1.304 2.080 0.758 -0.0199 0.4260 0.3493 33973TIP3 H158493 1.355 2.136 0.817 0.6150 2.4056 -1.8773 33973TIP3 H258494 1.221 2.127 0.746 0.3520 0.7675 -1.2157 33974TIP3 OH258495 0.228 11.062 3.640 0.4216 -0.5647 0.2746 33974TIP3 H158496 0.229 11.079 3.546 1.5422 -1.7302 0.0391 33974TIP3 H258497 0.137 11.045 3.661 -0.5538 3.4799 0.2004 33975TIP3 OH258498 11.016 1.291 0.504 -0.1871 -0.2813 -0.2813 33975TIP3 H158499 10.936 1.315 0.551 -0.9442 0.0554 -1.6930 33975TIP3 H258500 11.053 1.374 0.475 -0.7432 -0.5441 -1.8561 33976TIP3 OH258501 11.174 8.792 3.390 0.2181 -0.8422 0.2213 33976TIP3 H158502 11.170 8.879 3.350 -0.0028 -0.1402 1.6987 33976TIP3 H258503 11.215 8.737 3.323 2.4649 0.8853 0.0564 33977TIP3 OH258504 8.195 3.298 2.773 0.3585 -0.2239 0.2912 33977TIP3 H158505 8.205 3.242 2.850 2.3966 0.5216 0.6220 33977TIP3 H258506 8.113 3.269 2.733 0.6811 -2.5558 1.1559 33978TIP3 OH258507 7.240 8.025 4.300 0.0455 -0.7776 0.4569 33978TIP3 H158508 7.249 8.036 4.394 2.5285 -0.3051 0.2399 33978TIP3 H258509 7.166 8.080 4.276 1.7542 2.3308 1.7021 33979TIP3 OH258510 2.969 4.743 3.956 0.1734 -0.3251 -0.2753 33979TIP3 H158511 3.029 4.808 3.992 0.0101 -0.3871 0.1115 33979TIP3 H258512 2.900 4.795 3.914 1.8470 -0.2032 -3.1248 33980TIP3 OH258513 5.382 0.550 3.111 -0.1102 -0.1206 0.3240 33980TIP3 H158514 5.424 0.465 3.098 -1.4251 -0.6490 -0.7295 33980TIP3 H258515 5.297 0.529 3.149 -1.3687 0.4893 -1.9644 33981TIP3 OH258516 6.164 3.720 2.656 0.2700 -0.8138 0.5105 33981TIP3 H158517 6.204 3.755 2.735 -0.2420 0.8813 0.0643 33981TIP3 H258518 6.209 3.764 2.584 0.7704 -2.3655 -0.1719 33982TIP3 OH258519 9.787 3.888 2.440 -0.3250 -0.0793 -0.4749 33982TIP3 H158520 9.746 3.856 2.360 2.0374 0.1772 -1.8666 33982TIP3 H258521 9.880 3.897 2.418 0.2540 0.8789 2.0265 33983TIP3 OH258522 4.839 1.055 13.183 -0.4581 -0.3830 -0.5046 33983TIP3 H158523 4.770 1.055 13.117 -2.7349 2.3816 1.5932 33983TIP3 H258524 4.894 1.130 13.161 0.0822 -0.7837 -0.5164 33984TIP3 OH258525 3.326 9.538 9.579 -0.4959 0.6298 0.3002 33984TIP3 H158526 3.285 9.507 9.498 -2.1070 0.2416 1.2199 33984TIP3 H258527 3.295 9.477 9.646 2.0340 -0.0113 1.0135 33985TIP3 OH258528 10.456 8.730 13.257 0.5121 0.7581 -0.0286 33985TIP3 H158529 10.400 8.806 13.269 -1.7722 -0.7092 -0.7735 33985TIP3 H258530 10.483 8.734 13.165 0.4360 0.7145 -0.0533 33986TIP3 OH258531 0.244 9.605 4.138 -0.1347 -0.3259 -0.8868 33986TIP3 H158532 0.191 9.627 4.215 -2.1040 -2.5538 -1.5025 33986TIP3 H258533 0.320 9.559 4.174 0.0269 0.4704 -0.1686 33987TIP3 OH258534 1.624 11.587 2.250 -0.6576 -0.6869 0.5326 33987TIP3 H158535 1.537 11.602 2.211 -0.9190 -0.8316 1.0525 33987TIP3 H258536 1.673 11.541 2.181 -0.9146 -0.3935 0.1483 33988TIP3 OH258537 7.218 3.636 8.954 0.3216 -0.4504 -0.2353 33988TIP3 H158538 7.286 3.704 8.960 -0.4647 0.4834 -1.4354 33988TIP3 H258539 7.245 3.582 8.879 -0.9665 0.8049 -1.6694 33989TIP3 OH258540 9.323 1.165 11.160 -0.1418 0.0958 0.6563 33989TIP3 H158541 9.388 1.096 11.149 -1.0328 -0.3768 -2.8460 33989TIP3 H258542 9.275 1.141 11.238 2.9624 -0.2058 2.6666 33990TIP3 OH258543 9.203 1.362 11.570 -0.4755 0.9188 0.2643 33990TIP3 H158544 9.202 1.373 11.665 -0.6339 0.9973 0.2542 33990TIP3 H258545 9.232 1.446 11.536 -0.6569 0.9686 0.2323 33991TIP3 OH258546 6.253 1.976 2.433 -0.6870 0.1974 -0.1757 33991TIP3 H158547 6.317 1.993 2.364 -0.5289 0.8287 0.1209 33991TIP3 H258548 6.244 2.059 2.479 -1.7209 0.1194 -0.2065 33992TIP3 OH258549 2.310 4.180 1.794 -0.0963 0.5167 -0.5450 33992TIP3 H158550 2.233 4.126 1.813 0.8499 -0.9253 -0.6431 33992TIP3 H258551 2.336 4.153 1.706 1.9613 -0.8619 0.4181 33993TIP3 OH258552 9.922 9.168 4.015 -0.4565 -0.5350 0.2442 33993TIP3 H158553 9.941 9.088 4.063 1.3417 0.1800 0.8208 33993TIP3 H258554 9.828 9.166 4.001 -0.7881 -1.6354 2.2589 33994TIP3 OH258555 5.981 1.231 10.207 0.1424 0.4004 0.3932 33994TIP3 H158556 5.997 1.182 10.287 -0.0094 1.5849 1.1704 33994TIP3 H258557 5.903 1.189 10.169 0.9873 -1.0062 0.1517 33995TIP3 OH258558 4.754 5.626 2.319 -0.3188 -0.4974 0.1010 33995TIP3 H158559 4.820 5.597 2.255 -0.8058 -0.2919 -0.5004 33995TIP3 H258560 4.717 5.705 2.280 -1.0469 -0.7116 0.3600 33996TIP3 OH258561 6.966 0.004 9.527 0.2062 0.3902 -0.2502 33996TIP3 H158562 6.893 -0.009 9.467 -0.4650 -1.2633 0.8624 33996TIP3 H258563 6.933 0.067 9.592 -1.4096 -2.4672 1.9301 33997TIP3 OH258564 1.250 6.649 1.530 0.1188 -0.5526 0.0110 33997TIP3 H158565 1.227 6.583 1.465 -0.6543 0.6351 -0.9739 33997TIP3 H258566 1.174 6.654 1.588 0.7431 -1.4968 0.9552 33998TIP3 OH258567 2.853 9.047 2.264 0.1460 -0.1678 0.5333 33998TIP3 H158568 2.922 9.038 2.330 1.1833 0.0557 -0.4864 33998TIP3 H258569 2.846 9.142 2.248 -0.8780 -0.1286 1.0969 33999TIP3 OH258570 0.255 5.868 0.644 0.1465 0.3589 0.1285 33999TIP3 H158571 0.233 5.936 0.581 1.2454 0.3981 -0.2382 33999TIP3 H258572 0.265 5.789 0.591 0.8901 0.3528 0.2668 34000TIP3 OH258573 2.588 5.314 11.873 0.2870 -0.0612 0.2327 34000TIP3 H158574 2.560 5.242 11.930 -0.1186 -1.4605 -1.6227 34000TIP3 H258575 2.507 5.360 11.852 -0.1646 -1.6198 -1.8339 34001TIP3 OH258576 8.145 1.666 1.019 0.1070 0.4632 0.2525 34001TIP3 H158577 8.200 1.651 1.095 -1.0212 -0.9403 0.8395 34001TIP3 H258578 8.182 1.611 0.950 0.2757 0.6229 0.2154 34002TIP3 OH258579 9.842 4.091 0.953 -0.2515 0.0120 0.0283 34002TIP3 H158580 9.884 4.110 0.869 -0.4156 -0.8032 -0.2484 34002TIP3 H258581 9.903 4.032 0.998 -1.0657 -1.1812 -0.3744 34003TIP3 OH258582 2.066 9.984 12.936 -0.6573 -0.0110 0.9344 34003TIP3 H158583 2.159 9.970 12.955 -0.2165 1.2364 -0.1333 34003TIP3 H258584 2.053 9.943 12.851 -0.9089 0.4036 0.7694 34004TIP3 OH258585 0.683 2.746 2.193 -0.5616 -0.4842 -0.2272 34004TIP3 H158586 0.748 2.682 2.163 1.1686 1.4309 -0.8167 34004TIP3 H258587 0.639 2.775 2.113 -0.0187 0.3834 -0.2302 34005TIP3 OH258588 5.514 5.462 2.002 0.2317 0.4373 0.0446 34005TIP3 H158589 5.496 5.424 2.088 1.5828 -0.2022 0.0546 34005TIP3 H258590 5.599 5.426 1.976 0.2508 1.2995 -1.1770 34006TIP3 OH258591 4.634 2.189 13.151 0.0058 -0.4230 -0.0549 34006TIP3 H158592 4.653 2.188 13.057 -1.1704 -0.1964 -0.3149 34006TIP3 H258593 4.674 2.109 13.185 -0.5512 -1.0995 -0.9545 34007TIP3 OH258594 6.415 10.740 2.125 0.2833 0.2814 -0.4580 34007TIP3 H158595 6.487 10.800 2.104 -0.4740 1.0617 -0.8879 34007TIP3 H258596 6.414 10.735 2.220 1.9541 -1.0494 -0.4684 34008TIP3 OH258597 6.019 10.632 11.987 0.1098 -0.1151 0.3768 34008TIP3 H158598 5.955 10.572 12.025 -1.1904 -0.7605 -2.5351 34008TIP3 H258599 6.009 10.713 12.038 -0.1977 -1.4131 2.4722 34009TIP3 OH258600 11.023 2.940 1.588 0.1939 -0.1501 0.3432 34009TIP3 H158601 11.074 3.000 1.642 0.3271 -0.7839 0.9348 34009TIP3 H258602 10.947 2.918 1.642 -0.6309 0.6426 -0.4567 34010TIP3 OH258603 2.567 9.066 0.839 -0.1935 -0.2097 0.3836 34010TIP3 H158604 2.555 9.046 0.932 -0.7882 1.1943 0.6380 34010TIP3 H258605 2.571 8.981 0.797 -2.0702 -0.8991 1.4557 34011TIP3 OH258606 10.643 7.178 1.022 -0.1978 0.3341 -0.1093 34011TIP3 H158607 10.609 7.125 1.094 -1.3329 2.2030 0.8130 34011TIP3 H258608 10.674 7.259 1.064 -2.5502 2.2638 -1.8051 34012TIP3 OH258609 7.258 2.089 2.634 -0.2613 0.4198 0.5039 34012TIP3 H158610 7.348 2.120 2.640 -0.6767 1.4527 1.7980 34012TIP3 H258611 7.263 2.009 2.581 1.4554 0.2786 0.8475 34013TIP3 OH258612 6.521 11.196 3.869 0.5621 -0.1184 -0.0849 34013TIP3 H158613 6.490 11.280 3.904 0.0887 0.0526 -0.9022 34013TIP3 H258614 6.598 11.175 3.922 1.1125 1.1890 -0.3360 34014TIP3 OH258615 8.118 3.504 1.945 -0.2063 0.8630 -0.6210 34014TIP3 H158616 8.078 3.589 1.926 0.3036 1.4938 0.9707 34014TIP3 H258617 8.181 3.522 2.014 -0.4988 -0.9181 0.1616 34015TIP3 OH258618 7.829 10.294 4.297 -0.3691 -0.3738 -0.0386 34015TIP3 H158619 7.751 10.239 4.304 0.2813 -1.3331 -0.2008 34015TIP3 H258620 7.876 10.281 4.380 0.0277 -0.4240 -0.2698 34016TIP3 OH258621 7.617 1.369 2.669 -0.0220 -0.0344 0.1736 34016TIP3 H158622 7.544 1.406 2.620 -1.6856 -0.8029 1.9086 34016TIP3 H258623 7.640 1.437 2.732 1.1594 0.4077 -0.7034 34017TIP3 OH258624 9.849 6.399 4.880 -0.4563 -0.5983 0.2968 34017TIP3 H158625 9.915 6.410 4.948 -1.4345 1.3754 0.9970 34017TIP3 H258626 9.868 6.468 4.817 -1.0428 -0.8575 -0.1674 34018TIP3 OH258627 4.926 3.621 10.340 -0.6178 -0.1520 -0.0811 34018TIP3 H158628 4.998 3.581 10.291 1.8295 1.7307 1.6901 34018TIP3 H258629 4.916 3.565 10.417 0.5383 0.7614 0.7643 34019TIP3 OH258630 8.694 0.778 9.330 -0.3675 0.0258 -0.2352 34019TIP3 H158631 8.638 0.724 9.386 -0.1142 -0.5457 -0.5211 34019TIP3 H258632 8.737 0.715 9.273 -1.3341 0.6659 -1.7282 34020TIP3 OH258633 6.816 5.533 2.963 -0.5458 -0.0955 -0.3036 34020TIP3 H158634 6.855 5.606 2.916 -0.2813 0.1193 0.2407 34020TIP3 H258635 6.729 5.564 2.988 -0.4912 -0.0185 -0.2069 34021TIP3 OH258636 10.815 4.926 12.150 0.3449 0.1578 -0.0775 34021TIP3 H158637 10.864 5.008 12.151 1.1133 -0.2962 0.4470 34021TIP3 H258638 10.872 4.864 12.195 -0.2854 -0.6320 -0.3557 34022TIP3 OH258639 6.392 8.984 2.319 0.4399 0.1193 -0.0988 34022TIP3 H158640 6.409 8.948 2.232 0.5315 0.0415 -0.0495 34022TIP3 H258641 6.391 8.907 2.377 0.4495 0.1785 -0.0201 34023TIP3 OH258642 9.051 5.483 4.769 -0.4120 0.6083 0.6428 34023TIP3 H158643 9.047 5.548 4.840 -0.9144 -0.2277 1.4002 34023TIP3 H258644 8.981 5.509 4.709 -0.2140 1.1139 0.6196 34024TIP3 OH258645 10.408 4.195 2.954 -0.0342 -0.3303 -0.3241 34024TIP3 H158646 10.340 4.140 2.916 0.2055 -0.6596 -0.2869 34024TIP3 H258647 10.488 4.143 2.945 -0.0317 -0.5733 0.9537 34025TIP3 OH258648 6.642 11.264 9.613 -0.0468 0.5185 0.6439 34025TIP3 H158649 6.561 11.235 9.572 0.3390 0.3035 0.0315 34025TIP3 H258650 6.614 11.300 9.698 -0.5792 -1.2876 1.2804 34026TIP3 OH258651 7.891 11.027 12.781 0.5504 0.1702 0.1529 34026TIP3 H158652 7.916 10.940 12.751 0.6006 0.1833 0.1570 34026TIP3 H258653 7.931 11.035 12.868 1.2182 0.5078 -0.1806 34027TIP3 OH258654 6.770 3.456 11.852 0.5427 0.7570 -0.0679 34027TIP3 H158655 6.803 3.544 11.869 0.4241 0.4848 1.7854 34027TIP3 H258656 6.749 3.421 11.939 -1.5287 -0.2778 -0.9167 34028TIP3 OH258657 0.951 6.154 2.398 0.2966 0.0187 0.2214 34028TIP3 H158658 1.028 6.166 2.454 -0.8526 -0.6706 2.0244 34028TIP3 H258659 0.905 6.080 2.437 -0.7142 -0.2987 -1.5014 34029TIP3 OH258660 8.093 0.270 1.153 -1.0046 -0.4154 -0.3452 34029TIP3 H158661 8.156 0.326 1.107 -1.6414 1.4699 0.9833 34029TIP3 H258662 8.147 0.204 1.196 -0.0408 0.3284 -0.3757 34030TIP3 OH258663 3.993 3.615 11.970 0.7148 -0.3771 -0.2714 34030TIP3 H158664 3.898 3.607 11.970 0.7602 -1.2895 1.4324 34030TIP3 H258665 4.011 3.685 11.907 -1.2553 1.4960 1.0968 34031TIP3 OH258666 5.957 10.010 9.468 -0.7320 -0.2330 -0.2847 34031TIP3 H158667 5.936 9.919 9.445 -1.8513 0.3315 -1.6892 34031TIP3 H258668 5.876 10.045 9.504 -0.2774 0.1833 0.3422 34032TIP3 OH258669 9.683 2.245 8.890 -0.7132 0.2302 -0.3370 34032TIP3 H158670 9.615 2.223 8.953 0.0630 -2.8943 -0.3945 34032TIP3 H258671 9.761 2.261 8.944 -0.3008 -1.3991 -0.4083 34033TIP3 OH258672 9.783 4.333 1.048 0.6042 0.0088 0.3342 34033TIP3 H158673 9.805 4.331 1.141 0.0177 -1.0840 0.4697 34033TIP3 H258674 9.808 4.247 1.016 0.2887 0.1855 -0.3983 34034TIP3 OH258675 7.714 11.105 4.164 0.0060 -0.5222 -0.2307 34034TIP3 H158676 7.715 11.200 4.168 3.0359 -0.3956 -1.1565 34034TIP3 H258677 7.740 11.077 4.252 2.9414 -0.2300 -0.8868 34035TIP3 OH258678 9.062 10.097 11.155 -0.9279 0.4744 0.4692 34035TIP3 H158679 9.028 10.170 11.103 -1.2012 -2.0923 -3.4667 34035TIP3 H258680 9.157 10.099 11.139 -0.8636 0.3525 0.8433 34036TIP3 OH258681 2.657 9.622 11.656 -0.1677 -0.2618 -0.5124 34036TIP3 H158682 2.686 9.553 11.716 -1.4388 -0.5036 -0.1325 34036TIP3 H258683 2.582 9.661 11.701 -0.8723 -0.1526 -1.7643 34037TIP3 OH258684 7.944 9.173 8.941 -0.1120 0.2505 -0.1059 34037TIP3 H158685 8.006 9.246 8.935 0.2316 -0.0651 -0.5110 34037TIP3 H258686 7.991 9.106 8.991 0.1305 -0.2377 -0.9686 34038TIP3 OH258687 8.328 5.641 4.056 -0.2707 -0.3278 0.4406 34038TIP3 H158688 8.363 5.722 4.092 0.5409 -0.7615 0.6690 34038TIP3 H258689 8.314 5.659 3.963 -0.3089 0.1368 0.5378 34039TIP3 OH258690 4.489 2.606 3.209 -0.0319 -0.1630 0.2212 34039TIP3 H158691 4.563 2.547 3.205 1.4543 1.5887 0.4523 34039TIP3 H258692 4.433 2.571 3.278 0.1066 -2.0078 -0.5653 34040TIP3 OH258693 10.385 11.114 0.633 -0.3093 -0.1679 -0.3906 34040TIP3 H158694 10.383 11.040 0.693 -2.4402 -1.6378 -2.0929 34040TIP3 H258695 10.393 11.191 0.690 2.6660 -1.6155 1.4064 34041TIP3 OH258696 5.558 10.164 3.556 0.1858 0.0433 -0.1741 34041TIP3 H158697 5.576 10.070 3.566 0.5315 0.3220 2.3498 34041TIP3 H258698 5.582 10.183 3.465 0.5691 -2.1917 -0.6081 34042TIP3 OH258699 6.137 6.607 12.089 -0.3862 -0.3088 -0.1616 34042TIP3 H158700 6.113 6.583 11.999 -2.3763 0.0774 0.2106 34042TIP3 H258701 6.161 6.700 12.082 3.1232 -1.1333 -0.8604 34043TIP3 OH258702 3.195 11.503 10.117 0.5689 0.0471 0.0555 34043TIP3 H158703 3.252 11.448 10.064 -0.4977 -0.8599 -0.1990 34043TIP3 H258704 3.183 11.453 10.198 1.4515 0.9984 0.7923 34044TIP3 OH258705 6.515 9.604 11.402 0.0454 0.0896 0.3043 34044TIP3 H158706 6.571 9.537 11.363 -2.8713 -1.8763 -0.8460 34044TIP3 H258707 6.532 9.598 11.496 1.6720 -0.4235 0.0130 34045TIP3 OH258708 3.186 1.606 8.582 -0.6206 0.5600 -0.0052 34045TIP3 H158709 3.242 1.681 8.597 -0.3171 0.3853 -0.2658 34045TIP3 H258710 3.238 1.531 8.611 -0.8123 0.4211 -0.0168 34046TIP3 OH258711 2.911 0.735 12.987 -0.4527 0.2499 0.5458 34046TIP3 H158712 2.850 0.809 12.990 0.4942 1.0621 0.3523 34046TIP3 H258713 2.960 0.740 13.069 -1.1410 -0.8611 1.0545 34047TIP3 OH258714 6.428 4.516 10.891 0.3443 0.1958 0.3169 34047TIP3 H158715 6.351 4.560 10.927 2.0962 2.2017 1.8270 34047TIP3 H258716 6.461 4.576 10.824 -1.3098 -2.2635 -2.9782 34048TIP3 OH258717 11.410 6.613 2.828 0.6174 -0.3136 0.6099 34048TIP3 H158718 11.503 6.590 2.825 0.2400 -1.8774 -0.6851 34048TIP3 H258719 11.372 6.551 2.890 0.1665 -0.8980 -0.2289 34049TIP3 OH258720 8.997 10.442 3.529 0.2936 0.4386 0.4130 34049TIP3 H158721 9.074 10.442 3.471 1.3110 1.6123 1.6889 34049TIP3 H258722 9.034 10.436 3.617 -1.2232 -1.4049 0.9876 34050TIP3 OH258723 8.127 9.538 4.894 0.2266 0.1290 -0.2329 34050TIP3 H158724 8.129 9.563 4.987 0.9885 -3.2325 0.8248 34050TIP3 H258725 8.180 9.604 4.850 -0.1845 1.8466 1.7012 34051TIP3 OH258726 10.702 6.381 1.739 0.0974 0.6304 -0.0324 34051TIP3 H158727 10.780 6.370 1.685 -0.1040 -1.7847 0.0482 34051TIP3 H258728 10.629 6.359 1.681 -0.5117 2.2847 0.0597 34052TIP3 OH258729 4.040 1.895 2.358 0.6632 0.3716 0.5596 34052TIP3 H158730 4.015 1.915 2.268 -0.2988 -2.7426 0.0193 34052TIP3 H258731 3.988 1.954 2.412 0.2691 1.3692 -0.8736 34053TIP3 OH258732 10.601 10.810 0.944 -0.5520 -0.0685 0.3686 34053TIP3 H158733 10.693 10.787 0.940 -0.3987 0.5712 0.0787 34053TIP3 H258734 10.598 10.902 0.918 -1.1616 0.1821 1.2712 34054TIP3 OH258735 8.351 9.294 0.669 -0.4559 0.4883 0.4300 34054TIP3 H158736 8.393 9.295 0.755 0.4232 1.3436 0.0284 34054TIP3 H258737 8.420 9.324 0.609 -1.1632 0.2906 -0.5127 34055TIP3 OH258738 7.549 0.068 8.055 -0.7360 -0.4172 -0.0930 34055TIP3 H158739 7.595 0.010 8.116 0.8805 -1.2118 -1.9643 34055TIP3 H258740 7.538 0.016 7.975 1.3394 1.9242 -2.0824 34056TIP3 OH258741 8.669 10.810 12.127 -0.3651 -0.1537 0.2276 34056TIP3 H158742 8.761 10.836 12.123 -0.7194 1.2705 0.7945 34056TIP3 H258743 8.668 10.718 12.098 1.0455 0.2213 -1.1291 34057TIP3 OH258744 4.227 8.789 2.930 -0.1428 -0.3387 0.6000 34057TIP3 H158745 4.216 8.759 2.840 0.2023 -1.3264 0.8742 34057TIP3 H258746 4.255 8.881 2.922 2.7074 -1.1769 -0.4255 34058TIP3 OH258747 9.432 6.526 3.380 -0.2576 0.0206 0.3040 34058TIP3 H158748 9.527 6.510 3.382 0.3123 2.7386 -0.4324 34058TIP3 H258749 9.417 6.582 3.456 -1.4793 -1.1546 0.9540 34059TIP3 OH258750 1.769 6.625 9.294 0.3554 0.0308 -0.0446 34059TIP3 H158751 1.698 6.689 9.288 -1.7676 -2.2465 -0.9605 34059TIP3 H258752 1.800 6.615 9.204 0.2287 -0.7066 -0.0065 34060TIP3 OH258753 1.814 5.958 3.328 -0.2147 -0.0140 0.1055 34060TIP3 H158754 1.788 6.010 3.404 0.7642 1.0469 -0.2537 34060TIP3 H258755 1.899 5.993 3.303 -0.1704 -0.8630 -1.0217 34061TIP3 OH258756 4.522 5.427 1.695 -0.2269 0.2884 0.4879 34061TIP3 H158757 4.509 5.333 1.683 -1.8041 0.4671 0.6448 34061TIP3 H258758 4.507 5.465 1.608 -0.6032 0.4910 0.6401 34062TIP3 OH258759 8.244 11.583 11.953 0.9756 0.7329 -0.4647 34062TIP3 H158760 8.173 11.592 12.016 0.1599 1.1535 -1.4218 34062TIP3 H258761 8.305 11.522 11.995 0.8482 1.6025 1.0604 34063TIP3 OH258762 8.566 7.512 2.299 -0.0710 0.5523 -0.2235 34063TIP3 H158763 8.581 7.424 2.335 -0.5972 0.5907 0.0979 34063TIP3 H258764 8.581 7.571 2.372 -3.8104 0.4848 0.8106 34064TIP3 OH258765 7.164 6.536 13.504 0.3654 -0.7170 -0.4052 34064TIP3 H158766 7.104 6.605 13.533 2.0154 2.2713 -3.3337 34064TIP3 H258767 7.227 6.526 13.575 -1.0347 -0.7105 0.8793 34065TIP3 OH258768 1.563 9.010 0.773 0.8748 0.2159 -0.5368 34065TIP3 H158769 1.489 8.977 0.721 2.7098 -1.2688 -2.3919 34065TIP3 H258770 1.579 9.097 0.739 -0.3467 0.7967 0.2985 34066TIP3 OH258771 2.373 4.220 10.968 -0.1578 -0.7364 0.4231 34066TIP3 H158772 2.428 4.232 11.045 1.6446 0.3413 -0.9621 34066TIP3 H258773 2.319 4.144 10.988 -1.4617 0.8424 3.6752 34067TIP3 OH258774 4.957 4.257 0.739 -0.4392 -0.2110 -0.2645 34067TIP3 H158775 4.996 4.337 0.775 1.2557 0.7556 -3.8063 34067TIP3 H258776 4.999 4.186 0.787 -0.0618 0.9731 1.2195 34068TIP3 OH258777 4.559 9.738 12.133 -0.0092 -0.1928 0.2410 34068TIP3 H158778 4.643 9.704 12.162 -0.3154 -0.7902 0.4511 34068TIP3 H258779 4.521 9.777 12.212 -0.1782 -0.4460 0.2861 34069TIP3 OH258780 3.661 2.129 3.817 0.3012 0.1934 0.1138 34069TIP3 H158781 3.695 2.163 3.734 0.4596 1.3198 0.6251 34069TIP3 H258782 3.709 2.047 3.831 1.4290 0.7949 -0.1210 34070TIP3 OH258783 5.996 0.369 8.765 -0.2073 -0.6915 0.1362 34070TIP3 H158784 5.957 0.289 8.729 -1.7138 0.7236 -1.6000 34070TIP3 H258785 6.050 0.403 8.694 -1.2658 0.8947 0.0394 34071TIP3 OH258786 9.285 1.485 1.802 0.2016 0.7450 0.0742 34071TIP3 H158787 9.336 1.432 1.863 0.3455 0.3192 -0.4122 34071TIP3 H258788 9.303 1.447 1.716 -0.3950 1.0275 -0.1796 34072TIP3 OH258789 4.975 9.851 2.532 0.0405 -0.2933 0.1329 34072TIP3 H158790 5.055 9.889 2.496 -0.0829 -0.9793 -0.9084 34072TIP3 H258791 4.908 9.868 2.465 -0.5302 -0.3537 0.6728 34073TIP3 OH258792 6.630 1.485 11.681 0.3215 0.1274 -0.0490 34073TIP3 H158793 6.544 1.499 11.720 0.3925 0.7418 -0.0980 34073TIP3 H258794 6.692 1.513 11.749 0.4363 1.8412 -0.8052 34074TIP3 OH258795 7.728 4.711 13.549 -0.1540 -0.8841 0.3792 34074TIP3 H158796 7.740 4.804 13.530 -0.9044 -1.1812 -1.8507 34074TIP3 H258797 7.811 4.671 13.524 -0.3407 -0.9721 -0.1289 34075TIP3 OH258798 5.995 7.904 4.702 -0.4664 0.2020 0.0266 34075TIP3 H158799 6.043 7.911 4.785 0.5938 2.9373 -0.6840 34075TIP3 H258800 5.940 7.827 4.712 2.4971 -1.8891 1.7380 34076TIP3 OH258801 9.130 0.715 9.289 0.0155 0.3088 0.0117 34076TIP3 H158802 9.217 0.675 9.280 -0.1576 -0.1260 0.2061 34076TIP3 H258803 9.073 0.660 9.234 -0.3233 -0.0329 0.6862 34077TIP3 OH258804 10.096 3.462 2.495 -0.4136 0.5510 -0.0565 34077TIP3 H158805 10.005 3.449 2.470 -0.1035 -1.0985 -0.4431 34077TIP3 H258806 10.139 3.493 2.415 -0.6749 1.6217 0.2052 34078TIP3 OH258807 2.984 11.569 3.013 -0.2721 0.0235 -0.4669 34078TIP3 H158808 3.055 11.597 3.071 -0.4544 -1.1850 0.3847 34078TIP3 H258809 2.906 11.611 3.050 -0.2732 -0.1275 -0.2961 34079TIP3 OH258810 5.703 8.175 0.340 0.2673 -0.2172 0.1268 34079TIP3 H158811 5.724 8.231 0.264 0.9306 0.5204 0.8283 34079TIP3 H258812 5.610 8.157 0.331 0.0872 0.7986 -0.2730 34080TIP3 OH258813 7.988 9.474 3.244 -0.5539 -0.4754 0.2583 34080TIP3 H158814 7.981 9.389 3.199 0.4189 -0.5870 0.2925 34080TIP3 H258815 7.924 9.530 3.200 0.6547 -0.4477 -1.5958 34081TIP3 OH258816 7.666 9.030 13.547 -0.4713 -0.2399 0.3065 34081TIP3 H158817 7.760 9.023 13.561 0.1550 0.2167 -2.9161 34081TIP3 H258818 7.627 8.977 13.617 2.2339 -2.1033 0.5453 34082TIP3 OH258819 3.398 8.917 4.239 0.0873 -0.2544 -0.4622 34082TIP3 H158820 3.364 8.845 4.186 0.8745 -0.8416 -0.1949 34082TIP3 H258821 3.459 8.963 4.181 0.4292 -0.4816 -0.2842 34083TIP3 OH258822 0.507 4.528 4.116 0.2270 0.5074 -0.5112 34083TIP3 H158823 0.574 4.489 4.173 -0.5751 -0.6775 -0.3570 34083TIP3 H258824 0.554 4.549 4.035 0.8809 0.1048 -0.2493 34084TIP3 OH258825 4.082 2.466 3.929 -0.4136 -0.2575 0.1054 34084TIP3 H158826 4.005 2.427 3.970 -0.1302 -1.2536 -0.2820 34084TIP3 H258827 4.133 2.501 4.001 -1.4378 0.8297 0.3396 34085TIP3 OH258828 7.816 6.215 3.685 -0.6583 0.2545 0.3748 34085TIP3 H158829 7.741 6.274 3.682 -1.8322 -1.1891 0.0250 34085TIP3 H258830 7.872 6.250 3.754 -1.7607 1.2351 0.7930 34086TIP3 OH258831 6.757 11.187 11.494 0.0267 -0.2647 0.3122 34086TIP3 H158832 6.846 11.155 11.483 0.0324 -0.2567 0.3358 34086TIP3 H258833 6.705 11.108 11.512 0.2955 -0.0880 2.0038 34087TIP3 OH258834 1.588 10.364 2.730 0.4082 -0.5632 -0.3900 34087TIP3 H158835 1.604 10.277 2.694 -1.7849 -1.6680 1.1012 34087TIP3 H258836 1.502 10.389 2.694 0.3295 0.3184 0.3792 34088TIP3 OH258837 6.674 2.078 2.376 -0.2823 0.3981 0.1630 34088TIP3 H158838 6.714 2.129 2.447 0.4719 0.5444 -0.3575 34088TIP3 H258839 6.662 2.141 2.305 2.0579 -0.3711 -1.0569 34089TIP3 OH258840 0.027 6.782 11.319 0.2183 0.7078 -0.3778 34089TIP3 H158841 0.039 6.702 11.267 0.4077 0.5559 -0.1021 34089TIP3 H258842 0.027 6.752 11.410 1.5231 1.1612 -0.2021 34090TIP3 OH258843 6.468 7.758 12.680 -0.0263 -0.4817 -0.5818 34090TIP3 H158844 6.375 7.740 12.693 -0.1707 0.3488 -0.4103 34090TIP3 H258845 6.482 7.746 12.586 -0.5132 0.2801 -0.7631 34091TIP3 OH258846 11.560 5.033 0.507 0.1797 -0.0612 0.4461 34091TIP3 H158847 11.535 4.973 0.577 0.0615 -1.4940 -0.7598 34091TIP3 H258848 11.648 5.005 0.481 0.0135 0.0841 -0.3245 34092TIP3 OH258849 1.881 4.267 10.142 -0.4376 -0.2678 0.1884 34092TIP3 H158850 1.961 4.245 10.093 0.5746 2.1816 0.5736 34092TIP3 H258851 1.812 4.220 10.096 1.0468 -1.4820 -0.9387 34093TIP3 OH258852 10.196 8.814 4.022 -0.4551 0.4308 -0.6481 34093TIP3 H158853 10.232 8.882 4.079 1.1193 -1.1952 0.4465 34093TIP3 H258854 10.188 8.855 3.936 2.5940 1.4277 -0.5828 34094TIP3 OH258855 5.741 11.514 11.604 -0.5308 0.3196 -0.2739 34094TIP3 H158856 5.734 11.582 11.671 -0.3375 -1.9013 2.1619 34094TIP3 H258857 5.834 11.513 11.579 -0.1529 -0.2709 1.0933 34095TIP3 OH258858 4.604 9.289 12.326 -0.4129 0.2879 0.2997 34095TIP3 H158859 4.559 9.321 12.404 0.2493 0.5087 0.6017 34095TIP3 H258860 4.578 9.198 12.319 0.0662 0.0640 1.1941 34096TIP3 OH258861 5.947 3.421 12.592 0.1667 -0.1413 0.0033 34096TIP3 H158862 5.872 3.400 12.536 0.4001 -0.1823 -0.2967 34096TIP3 H258863 5.970 3.511 12.568 0.3592 -0.2103 -0.0664 34097TIP3 OH258864 10.342 7.072 9.558 0.1465 -0.5685 -0.2885 34097TIP3 H158865 10.310 7.154 9.594 -0.3340 0.7225 -3.3122 34097TIP3 H258866 10.272 7.009 9.575 -0.4493 0.1979 0.1750 34098TIP3 OH258867 9.519 4.110 1.037 -0.0547 0.2310 -0.4114 34098TIP3 H158868 9.451 4.048 1.063 -1.6405 1.7828 -0.6249 34098TIP3 H258869 9.594 4.089 1.093 -0.9879 -1.0054 0.4273 34099TIP3 OH258870 4.735 6.004 2.017 0.0414 -0.1269 0.1502 34099TIP3 H158871 4.729 6.073 1.951 -0.5593 0.6856 1.0218 34099TIP3 H258872 4.650 6.006 2.061 -0.1162 -1.6700 -0.0252 34100TIP3 OH258873 9.454 10.701 0.820 -0.0956 0.5130 -0.0161 34100TIP3 H158874 9.548 10.688 0.832 -0.2252 0.6255 1.1935 34100TIP3 H258875 9.431 10.771 0.881 -0.7449 1.4016 -1.2204 34101TIP3 OH258876 5.024 5.990 2.303 0.1178 -0.1189 -0.2324 34101TIP3 H158877 5.071 6.000 2.221 1.7147 -3.0399 0.2041 34101TIP3 H258878 5.083 6.026 2.369 0.9821 -1.9658 0.0798 34102TIP3 OH258879 4.550 1.142 11.461 0.4643 -0.1566 0.2651 34102TIP3 H158880 4.538 1.223 11.411 0.7583 1.7866 3.0366 34102TIP3 H258881 4.464 1.126 11.501 0.0213 -2.0921 -1.3139 34103TIP3 OH258882 2.768 1.310 13.282 -0.0375 0.1148 0.1286 34103TIP3 H158883 2.701 1.244 13.301 -2.3558 1.7872 -1.7493 34103TIP3 H258884 2.739 1.388 13.330 0.0611 1.1011 -1.3576 34104TIP3 OH258885 5.270 9.168 0.550 0.3466 -0.0255 -0.0249 34104TIP3 H158886 5.178 9.156 0.527 -0.1311 -0.3362 1.9301 34104TIP3 H258887 5.269 9.216 0.632 1.9334 -0.4181 0.2689 34105TIP3 OH258888 8.619 4.212 4.357 -0.5314 -0.0422 -0.1895 34105TIP3 H158889 8.654 4.224 4.445 1.1273 0.0254 -0.8163 34105TIP3 H258890 8.601 4.300 4.326 -2.8942 -0.1334 0.6981 34106TIP3 OH258891 9.438 6.169 2.032 0.4752 -0.1542 -0.6498 34106TIP3 H158892 9.446 6.202 1.943 -0.7013 -0.8871 -1.0512 34106TIP3 H258893 9.386 6.236 2.078 1.3239 0.3617 -0.4185 34107TIP3 OH258894 8.826 0.087 3.747 -0.3336 0.0514 0.4518 34107TIP3 H158895 8.808 0.143 3.672 2.6312 -0.5843 -0.8976 34107TIP3 H258896 8.921 0.070 3.742 -0.5017 -2.2417 2.7723 34108TIP3 OH258897 8.443 0.265 10.679 -0.2574 0.1417 0.5044 34108TIP3 H158898 8.449 0.353 10.643 -0.2917 -0.3589 -0.7681 34108TIP3 H258899 8.498 0.267 10.758 0.5085 1.0346 -0.0426 34109TIP3 OH258900 8.264 10.601 10.131 -0.2252 1.0005 0.2110 34109TIP3 H158901 8.277 10.695 10.138 -2.4586 1.2860 1.1994 34109TIP3 H258902 8.345 10.569 10.093 0.0184 3.4998 -1.6304 34110TIP3 OH258903 11.514 0.629 0.742 0.1295 0.0722 0.2390 34110TIP3 H158904 11.526 0.701 0.681 0.3575 -0.5151 -0.4245 34110TIP3 H258905 11.435 0.584 0.712 1.3664 -1.4449 -0.9176 34111TIP3 OH258906 5.190 4.212 9.104 -0.0715 0.0235 0.2546 34111TIP3 H158907 5.139 4.267 9.044 -0.0647 0.4623 0.6538 34111TIP3 H258908 5.178 4.123 9.070 1.0210 0.3997 -1.1989 34112TIP3 OH258909 0.549 10.343 2.175 -0.4139 -0.3144 0.0593 34112TIP3 H158910 0.529 10.296 2.094 0.7757 -0.9408 0.1105 34112TIP3 H258911 0.505 10.428 2.165 -0.3105 -0.3887 -1.2290 34113TIP3 OH258912 8.437 1.384 3.337 0.1860 -0.2761 -0.0002 34113TIP3 H158913 8.347 1.351 3.340 -0.4309 1.4360 1.1916 34113TIP3 H258914 8.433 1.458 3.276 0.7863 -0.1639 0.0975 34114TIP3 OH258915 9.561 1.014 1.856 0.4737 0.4588 0.3815 34114TIP3 H158916 9.616 1.053 1.788 -0.3823 2.9687 1.0273 34114TIP3 H258917 9.569 1.073 1.931 0.7448 -1.7738 2.2619 34115TIP3 OH258918 9.741 8.991 0.940 -0.2259 -0.0795 0.2192 34115TIP3 H158919 9.702 9.054 1.001 -0.2076 -1.0728 1.2954 34115TIP3 H258920 9.710 8.906 0.971 0.0955 -0.6408 -0.9474 34116TIP3 OH258921 2.521 5.086 4.735 -0.0762 -0.3458 -0.1983 34116TIP3 H158922 2.571 5.014 4.697 0.4635 -0.2823 0.3720 34116TIP3 H258923 2.569 5.109 4.815 -0.7127 0.0840 0.0697 34117TIP3 OH258924 11.078 6.579 0.553 0.2670 0.2907 0.3991 34117TIP3 H158925 11.019 6.653 0.563 1.5534 1.1921 1.8485 34117TIP3 H258926 11.036 6.508 0.600 0.4124 0.9995 1.6522 34118TIP3 OH258927 2.616 5.487 4.076 -0.3333 0.5539 -0.5142 34118TIP3 H158928 2.554 5.560 4.075 -1.5941 -0.4745 0.1695 34118TIP3 H258929 2.562 5.410 4.091 0.9349 -0.5789 -1.5806 34119TIP3 OH258930 4.467 5.461 2.254 0.3079 0.3872 -0.2288 34119TIP3 H158931 4.476 5.551 2.283 2.9096 -0.1512 0.9536 34119TIP3 H258932 4.495 5.462 2.162 0.8434 0.6911 -0.0618 34120TIP3 OH258933 1.314 7.448 0.384 0.0667 -0.1589 -0.0935 34120TIP3 H158934 1.253 7.521 0.381 -0.6997 -0.8166 -0.9244 34120TIP3 H258935 1.270 7.381 0.437 0.0202 -0.6540 -0.7361 34121TIP3 OH258936 0.563 2.414 4.745 -0.2884 0.4158 -0.3071 34121TIP3 H158937 0.630 2.443 4.806 -0.7765 0.8902 0.0106 34121TIP3 H258938 0.518 2.342 4.790 -1.0145 1.1341 0.1341 34122TIP3 OH258939 10.360 9.795 12.720 -0.6831 -0.2580 -0.0426 34122TIP3 H158940 10.433 9.794 12.658 0.5064 -0.4232 1.2930 34122TIP3 H258941 10.339 9.888 12.731 0.3871 -0.0805 0.7099 34123TIP3 OH258942 2.047 7.965 9.183 0.0674 -0.1269 0.2429 34123TIP3 H158943 1.973 7.973 9.244 0.6153 1.1530 0.7931 34123TIP3 H258944 2.007 7.964 9.096 -0.6624 -0.6850 0.5800 34124TIP3 OH258945 2.564 2.158 2.915 -0.4359 -0.0484 0.1038 34124TIP3 H158946 2.510 2.189 2.988 -2.4824 -0.9415 -0.9618 34124TIP3 H258947 2.502 2.133 2.847 1.3551 -0.6705 -1.4089 34125TIP3 OH258948 6.898 11.367 11.777 -0.3534 -0.2051 0.4510 34125TIP3 H158949 6.831 11.435 11.781 1.0326 1.2963 -0.5463 34125TIP3 H258950 6.978 11.414 11.756 0.2620 -2.3940 -2.6607 34126TIP3 OH258951 8.425 11.142 11.189 -0.3928 0.0820 -0.8246 34126TIP3 H158952 8.441 11.236 11.190 -3.0621 0.6320 -0.6119 34126TIP3 H258953 8.511 11.102 11.183 0.8158 2.5350 -0.8057 34127TIP3 OH258954 9.911 0.766 3.673 0.2903 -0.2026 -0.7205 34127TIP3 H158955 9.892 0.693 3.732 -1.4498 0.5475 -0.2560 34127TIP3 H258956 9.842 0.762 3.607 0.2189 0.9310 -0.7440 34128TIP3 OH258957 0.434 10.381 3.231 0.0217 -0.5109 -0.3881 34128TIP3 H158958 0.408 10.292 3.206 -0.6134 -0.5979 0.5325 34128TIP3 H258959 0.456 10.374 3.324 0.0949 0.2704 -0.3413 34129TIP3 OH258960 3.665 0.683 2.149 0.0581 0.0617 0.1396 34129TIP3 H158961 3.624 0.718 2.070 0.7769 1.6899 0.4541 34129TIP3 H258962 3.594 0.636 2.194 -0.7989 0.6177 -0.5983 34130TIP3 OH258963 3.707 9.098 2.497 0.6476 0.2754 -0.4474 34130TIP3 H158964 3.718 9.005 2.478 2.7406 0.6944 -1.6180 34130TIP3 H258965 3.700 9.139 2.411 -1.7683 1.1067 0.0686 34131TIP3 OH258966 7.008 2.974 3.301 0.5383 -0.0504 0.0825 34131TIP3 H158967 6.988 2.881 3.305 0.9733 -0.2309 -1.4304 34131TIP3 H258968 7.072 2.988 3.371 -0.3410 -0.6539 1.0236 34132TIP3 OH258969 8.233 11.333 2.121 1.2433 -0.0659 -0.4198 34132TIP3 H158970 8.151 11.311 2.076 0.7734 -0.2771 0.4885 34132TIP3 H258971 8.302 11.303 2.062 0.6642 0.1212 -1.2068 34133TIP3 OH258972 0.296 11.137 2.890 -0.0461 -0.1948 0.0930 34133TIP3 H158973 0.371 11.090 2.927 1.2125 1.1388 -0.6747 34133TIP3 H258974 0.256 11.181 2.966 1.2640 0.8306 0.2241 34134TIP3 OH258975 11.498 4.554 9.876 -0.6563 0.2955 0.1947 34134TIP3 H158976 11.590 4.565 9.853 -0.3833 1.8381 1.8081 34134TIP3 H258977 11.488 4.459 9.885 1.7797 0.1413 3.3992 34135TIP3 OH258978 6.226 1.591 4.050 -0.0009 0.5570 0.0996 34135TIP3 H158979 6.270 1.506 4.055 -0.9822 0.0994 1.6598 34135TIP3 H258980 6.295 1.652 4.026 0.6054 -0.7495 -1.7411 34136TIP3 OH258981 8.174 10.331 8.852 0.2180 0.6851 0.3276 34136TIP3 H158982 8.237 10.274 8.808 -0.9588 -1.0369 0.7783 34136TIP3 H258983 8.186 10.416 8.811 -0.7430 -0.7586 -3.3555 34137TIP3 OH258984 9.015 11.222 0.200 -0.4660 -0.3628 0.1794 34137TIP3 H158985 9.110 11.220 0.192 -0.4513 -0.3051 0.3291 34137TIP3 H258986 8.986 11.136 0.171 -0.4438 -0.0482 -0.8170 34138TIP3 OH258987 1.727 11.419 10.549 -0.0979 0.1079 -0.6092 34138TIP3 H158988 1.812 11.380 10.528 -0.3694 -0.5423 -0.5307 34138TIP3 H258989 1.748 11.497 10.601 0.4751 0.3428 -1.1871 34139TIP3 OH258990 10.088 3.035 0.966 -0.0985 0.2026 0.1625 34139TIP3 H158991 10.043 2.998 0.889 -0.6875 0.1484 0.5252 34139TIP3 H258992 10.017 3.064 1.023 0.3428 2.3483 -0.3004 34140TIP3 OH258993 8.491 4.771 12.817 0.4604 0.3244 0.3538 34140TIP3 H158994 8.568 4.826 12.830 0.3575 0.2674 1.2646 34140TIP3 H258995 8.474 4.733 12.903 0.0809 -0.5449 -0.0922 34141TIP3 OH258996 1.932 6.522 2.488 -0.4274 -0.3888 0.1004 34141TIP3 H158997 1.880 6.456 2.443 -1.0054 -0.5721 1.0201 34141TIP3 H258998 1.876 6.600 2.490 -0.2872 -0.2897 0.2357 34142TIP3 OH258999 2.182 0.804 11.183 -0.2295 -0.0854 0.9342 34142TIP3 H159000 2.263 0.786 11.135 0.0610 0.9480 1.0069 34142TIP3 H259001 2.203 0.881 11.237 -2.3313 2.8711 -2.0125 34143TIP3 OH259002 5.466 0.360 4.152 0.1463 -0.6712 0.3433 34143TIP3 H159003 5.548 0.408 4.168 1.3425 -2.2123 -0.7666 34143TIP3 H259004 5.404 0.428 4.125 1.5313 0.3758 -0.3881 34144TIP3 OH259005 7.789 0.844 13.251 0.2853 0.2189 0.6742 34144TIP3 H159006 7.806 0.865 13.343 1.4240 -1.0029 0.7783 34144TIP3 H259007 7.745 0.921 13.216 0.2555 0.8901 2.1224 34145TIP3 OH259008 7.705 11.184 0.369 -0.1710 0.3303 0.3288 34145TIP3 H159009 7.646 11.194 0.444 -0.9631 0.0866 -0.2517 34145TIP3 H259010 7.680 11.101 0.330 -0.5301 0.9942 -0.8771 34146TIP3 OH259011 9.210 5.032 11.066 -0.4001 -0.4241 -0.4023 34146TIP3 H159012 9.125 5.044 11.108 -0.9885 0.6294 -1.7983 34146TIP3 H259013 9.250 5.119 11.067 0.2102 -0.6928 -0.6993 34147TIP3 OH259014 9.210 1.506 0.126 0.4753 0.1238 -0.2297 34147TIP3 H159015 9.290 1.556 0.109 -0.3951 0.9274 -2.3327 34147TIP3 H259016 9.227 1.420 0.089 0.8714 -0.1881 0.6503 34148TIP3 OH259017 0.599 1.255 1.670 0.3488 -0.2803 0.1935 34148TIP3 H159018 0.566 1.174 1.710 0.2550 -0.2625 0.1513 34148TIP3 H259019 0.661 1.225 1.604 -0.1945 -0.3451 -0.2998 34149TIP3 OH259020 9.716 7.719 11.933 -0.0003 0.2352 -0.1894 34149TIP3 H159021 9.666 7.716 12.015 1.5081 -1.9601 0.7415 34149TIP3 H259022 9.654 7.689 11.867 -0.5964 -0.1596 0.5338 34150TIP3 OH259023 2.014 11.493 0.669 -0.8723 0.0825 -0.1466 34150TIP3 H159024 1.969 11.416 0.706 -0.4987 -1.2273 -2.2585 34150TIP3 H259025 1.995 11.489 0.575 1.7478 0.7427 -0.7976 34151TIP3 OH259026 7.124 10.694 2.159 0.3216 0.0233 0.4023 34151TIP3 H159027 7.078 10.686 2.243 0.0581 1.0966 0.3831 34151TIP3 H259028 7.179 10.772 2.171 -1.4648 1.6342 -1.1974 34152TIP3 OH259029 6.265 9.576 12.502 0.0101 0.4394 -0.8717 34152TIP3 H159030 6.265 9.587 12.597 -0.4993 -0.2854 -0.7843 34152TIP3 H259031 6.303 9.489 12.488 0.5990 0.7647 -1.3671 34153TIP3 OH259032 0.214 6.770 2.020 -0.0104 0.2270 -0.4542 34153TIP3 H159033 0.164 6.784 1.940 0.6150 0.2319 -0.8449 34153TIP3 H259034 0.225 6.675 2.024 1.2485 0.3206 -1.1779 34154TIP3 OH259035 9.272 8.999 3.588 -0.1361 -0.2869 0.8977 34154TIP3 H159036 9.336 8.943 3.544 0.7422 0.7660 0.7706 34154TIP3 H259037 9.272 8.969 3.679 -0.8373 -1.4897 0.5108 34155TIP3 OH259038 7.826 4.933 1.971 0.0179 0.5135 -0.3012 34155TIP3 H159039 7.854 4.844 1.950 0.2449 0.4706 0.1500 34155TIP3 H259040 7.895 4.989 1.935 -0.3203 0.5360 -0.9266 34156TIP3 OH259041 6.166 6.018 9.986 -0.2848 -0.3080 -0.3602 34156TIP3 H159042 6.189 5.976 9.903 2.0232 -1.2560 0.6850 34156TIP3 H259043 6.121 6.098 9.960 -0.6145 -1.1078 -2.4897 34157TIP3 OH259044 8.902 7.598 0.794 0.0095 -0.1266 0.5302 34157TIP3 H159045 8.941 7.578 0.879 -1.1749 1.0942 1.3804 34157TIP3 H259046 8.926 7.523 0.739 1.2109 -0.6978 1.7812 34158TIP3 OH259047 4.929 2.337 11.273 -0.2340 -0.3023 -0.0997 34158TIP3 H159048 4.873 2.415 11.275 -1.2014 -0.8790 -1.8830 34158TIP3 H259049 5.013 2.369 11.239 -0.0317 0.2565 0.8956 34159TIP3 OH259050 2.465 11.125 0.902 0.3182 -0.4933 0.3508 34159TIP3 H159051 2.436 11.115 0.812 -1.2835 -1.2916 0.9248 34159TIP3 H259052 2.509 11.210 0.904 0.0494 -0.3025 -1.0815 34160TIP3 OH259053 3.218 9.250 0.326 -0.3851 -0.2179 -0.1453 34160TIP3 H159054 3.173 9.209 0.399 1.3463 0.1230 1.1612 34160TIP3 H259055 3.243 9.337 0.358 0.2694 0.0048 -1.1905 34161TIP3 OH259056 2.495 7.216 11.475 0.6638 0.0490 -0.6982 34161TIP3 H159057 2.427 7.204 11.410 -0.4452 0.4966 0.3423 34161TIP3 H259058 2.563 7.266 11.430 0.0465 0.1232 -1.5695 34162TIP3 OH259059 10.835 3.875 13.551 0.0953 -0.4087 -0.2847 34162TIP3 H159060 10.798 3.787 13.556 -2.1622 0.5212 0.5628 34162TIP3 H259061 10.762 3.933 13.569 1.0570 1.7816 -2.7467 34163TIP3 OH259062 9.160 7.307 11.450 -0.1458 0.8062 -0.0705 34163TIP3 H159063 9.226 7.330 11.515 -0.8312 0.6668 0.6898 34163TIP3 H259064 9.133 7.218 11.472 -1.3062 1.2142 0.2653 34164TIP3 OH259065 1.876 1.834 1.947 0.1073 -0.3325 -0.7769 34164TIP3 H159066 1.907 1.799 2.031 0.2060 -0.5619 -0.9071 34164TIP3 H259067 1.900 1.927 1.949 2.0526 -0.7798 -1.4462 34165TIP3 OH259068 3.547 0.921 12.680 -0.0818 -0.4300 -0.6715 34165TIP3 H159069 3.499 1.003 12.681 1.4290 0.5099 -1.3860 34165TIP3 H259070 3.558 0.898 12.773 -2.0261 -0.7969 -0.4944 34166TIP3 OH259071 10.264 0.734 3.967 -0.3589 -0.0100 -0.0350 34166TIP3 H159072 10.319 0.783 4.027 -1.9267 0.4239 1.1244 34166TIP3 H259073 10.196 0.696 4.023 -0.2472 -2.0069 -1.1478 34167TIP3 OH259074 10.155 4.463 0.788 0.2188 0.2351 -0.1782 34167TIP3 H159075 10.172 4.471 0.694 1.7198 -2.4772 -0.2300 34167TIP3 H259076 10.233 4.500 0.830 -0.1397 0.8041 -0.0032 34168TIP3 OH259077 7.036 6.710 11.169 -0.3828 0.1399 -0.6204 34168TIP3 H159078 6.996 6.786 11.126 -1.0661 -1.1130 -2.3387 34168TIP3 H259079 6.976 6.686 11.239 0.3441 1.7436 0.6092 34169TIP3 OH259080 0.393 1.880 13.158 0.3097 0.0303 -0.7472 34169TIP3 H159081 0.348 1.848 13.080 -0.2506 0.4104 -0.5838 34169TIP3 H259082 0.326 1.926 13.208 0.6979 -0.0838 -0.1083 34170TIP3 OH259083 3.897 0.946 0.741 -0.0195 0.6605 -0.2689 34170TIP3 H159084 3.957 0.950 0.815 -1.9657 0.4390 1.4379 34170TIP3 H259085 3.849 1.029 0.743 -1.2766 -0.0307 -0.1693 34171TIP3 OH259086 6.265 8.819 11.369 0.1463 0.1988 0.7494 34171TIP3 H159087 6.247 8.902 11.413 0.1306 0.5932 -0.0058 34171TIP3 H259088 6.284 8.758 11.441 -1.2234 0.4955 1.4108 34172TIP3 OH259089 9.677 1.148 3.891 -0.9483 0.1269 0.1220 34172TIP3 H159090 9.699 1.177 3.979 -0.3045 -2.1845 0.7958 34172TIP3 H259091 9.754 1.170 3.838 -1.0062 0.7970 0.3161 34173TIP3 OH259092 0.116 1.700 1.255 -0.3116 0.2032 0.4961 34173TIP3 H159093 0.184 1.759 1.221 -0.9500 0.9137 0.4332 34173TIP3 H259094 0.146 1.613 1.229 1.0713 0.4105 1.3250 34174TIP3 OH259095 8.528 0.518 12.769 -0.5036 -0.5575 0.0678 34174TIP3 H159096 8.522 0.608 12.803 0.6771 -0.5949 0.4201 34174TIP3 H259097 8.620 0.494 12.781 -0.9491 -2.0967 0.6767 34175TIP3 OH259098 4.766 10.814 13.106 -0.0642 -0.1255 0.5339 34175TIP3 H159099 4.767 10.810 13.010 -2.0806 -1.3495 0.5041 34175TIP3 H259100 4.786 10.906 13.126 -0.0310 0.2464 -1.0691 34176TIP3 OH259101 2.142 10.372 13.502 0.0401 -0.2493 0.3893 34176TIP3 H159102 2.227 10.414 13.512 -0.1511 0.4068 -0.5662 34176TIP3 H259103 2.079 10.445 13.508 -0.5122 -0.7868 1.6371 34177TIP3 OH259104 7.512 9.210 9.172 0.0889 -0.0583 0.8666 34177TIP3 H159105 7.601 9.241 9.190 0.0991 -0.3360 1.2877 34177TIP3 H259106 7.473 9.281 9.120 1.5412 -1.2407 -2.0653 34178TIP3 OH259107 6.722 9.457 3.316 0.1399 -0.1361 0.2533 34178TIP3 H159108 6.783 9.530 3.329 -0.3409 -0.0329 2.2076 34178TIP3 H259109 6.636 9.498 3.310 -0.1490 -0.5340 1.4965 34179TIP3 OH259110 10.807 10.157 1.139 -0.3256 -0.3997 -0.1438 34179TIP3 H159111 10.890 10.142 1.094 0.2587 -0.7054 0.9782 34179TIP3 H259112 10.761 10.220 1.085 1.4523 1.2576 0.1450 34180TIP3 OH259113 7.982 9.079 1.048 -0.6470 0.1503 0.4464 34180TIP3 H159114 7.989 9.157 1.103 -0.3684 -0.7702 1.7727 34180TIP3 H259115 7.889 9.068 1.033 -0.7332 0.3720 0.8002 34181TIP3 OH259116 2.655 7.921 4.496 0.4411 0.4240 0.8216 34181TIP3 H159117 2.638 7.995 4.438 -0.8171 -0.9996 -0.6894 34181TIP3 H259118 2.740 7.888 4.468 0.1500 0.1631 0.2303 34182TIP3 OH259119 4.649 2.464 12.976 0.4461 0.0541 0.2338 34182TIP3 H159120 4.629 2.384 12.927 -1.0373 0.0244 0.8356 34182TIP3 H259121 4.742 2.457 12.996 1.0176 -0.1399 -2.1691 34183TIP3 OH259122 1.670 9.763 1.611 0.0898 -0.1725 0.3889 34183TIP3 H159123 1.751 9.813 1.600 0.7695 -1.2790 0.1821 34183TIP3 H259124 1.633 9.795 1.693 0.0795 1.2254 -0.1329 34184TIP3 OH259125 5.346 0.668 11.740 0.9866 -0.3710 0.2899 34184TIP3 H159126 5.257 0.695 11.763 1.2849 0.6354 0.3439 34184TIP3 H259127 5.335 0.586 11.692 -0.0558 0.1760 -0.4627 34185TIP3 OH259128 2.175 8.305 13.569 -0.0484 0.1867 0.1791 34185TIP3 H159129 2.089 8.307 13.611 0.4801 1.8583 1.2583 34185TIP3 H259130 2.157 8.273 13.480 -1.3198 -2.5528 1.2915 34186TIP3 OH259131 5.201 6.103 2.498 -0.3715 0.0175 0.4261 34186TIP3 H159132 5.213 6.192 2.532 1.4465 -0.4783 1.1901 34186TIP3 H259133 5.225 6.046 2.570 -0.5531 -1.1011 -0.3685 34187TIP3 OH259134 5.830 7.701 10.042 -0.4301 0.0367 0.3718 34187TIP3 H159135 5.850 7.722 10.133 3.4658 -0.0351 -0.3187 34187TIP3 H259136 5.759 7.636 10.048 -0.0280 -0.2853 3.3493 34188TIP3 OH259137 7.518 5.819 1.966 -0.0079 0.1522 -0.0159 34188TIP3 H159138 7.524 5.851 2.055 -0.2006 1.3899 -0.4272 34188TIP3 H259139 7.609 5.817 1.934 0.2717 -2.0015 0.7445 34189TIP3 OH259140 11.284 6.051 2.283 0.1044 0.4405 -0.0870 34189TIP3 H159141 11.300 6.011 2.368 1.7145 2.5910 0.6916 34189TIP3 H259142 11.236 5.984 2.234 -2.9671 -0.0699 3.2133 34190TIP3 OH259143 9.694 6.435 10.951 0.1570 0.5183 0.1733 34190TIP3 H159144 9.695 6.504 10.885 -1.6563 1.6326 1.2365 34190TIP3 H259145 9.780 6.440 10.993 -0.0413 2.3844 0.4387 34191TIP3 OH259146 3.886 10.952 13.325 0.7615 -0.4621 -0.2350 34191TIP3 H159147 3.890 11.001 13.243 0.6284 0.8141 0.5010 34191TIP3 H259148 3.958 10.987 13.377 -0.0477 -0.2305 0.7443 34192TIP3 OH259149 7.873 0.688 0.127 -0.1481 -0.2810 -0.1331 34192TIP3 H159150 7.802 0.635 0.162 -0.4682 -1.1832 -2.0287 34192TIP3 H259151 7.927 0.626 0.078 1.6588 0.4852 0.7889 34193TIP3 OH259152 6.492 4.373 0.617 0.2634 -0.1588 0.0251 34193TIP3 H159153 6.442 4.455 0.616 -0.1534 -0.4125 -1.0783 34193TIP3 H259154 6.521 4.364 0.708 -0.2887 0.8473 0.3152 34194TIP3 OH259155 6.511 4.170 2.320 0.1466 0.0059 -0.5528 34194TIP3 H159156 6.539 4.081 2.296 -2.3619 -0.7131 -1.0792 34194TIP3 H259157 6.523 4.221 2.240 -0.9149 -0.5356 -1.0780 34195TIP3 OH259158 7.151 2.934 2.343 0.0488 0.0654 -0.8035 34195TIP3 H159159 7.223 2.888 2.300 0.2159 -0.3872 -0.0647 34195TIP3 H259160 7.159 3.024 2.313 2.6669 0.6890 1.4068 34196TIP3 OH259161 7.247 9.849 0.235 -0.5725 -0.4555 -0.1680 34196TIP3 H159162 7.249 9.848 0.139 0.2842 -2.2271 -0.1784 34196TIP3 H259163 7.166 9.895 0.257 -0.9116 -0.2566 -1.7456 34197TIP3 OH259164 6.280 2.324 3.891 -0.0837 -0.4793 -0.0875 34197TIP3 H159165 6.216 2.326 3.820 -2.3057 -1.8310 1.7463 34197TIP3 H259166 6.246 2.385 3.956 2.5889 1.7413 -0.6041 34198TIP3 OH259167 8.255 4.732 1.670 0.0619 0.1242 -0.2856 34198TIP3 H159168 8.287 4.773 1.750 -1.5471 0.6359 0.1524 34198TIP3 H259169 8.280 4.640 1.678 1.1268 0.4387 0.1375 34199TIP3 OH259170 10.291 5.774 3.968 -0.0120 -0.2426 0.3063 34199TIP3 H159171 10.369 5.786 3.913 0.1674 2.9812 1.0551 34199TIP3 H259172 10.323 5.732 4.047 0.4854 -1.1399 -0.3526 34200TIP3 OH259173 9.204 1.008 11.917 0.0282 0.1994 -1.2233 34200TIP3 H159174 9.282 0.979 11.869 -0.8861 -0.3768 -2.4278 34200TIP3 H259175 9.225 0.992 12.009 1.2957 -0.0121 -1.5212 34201TIP3 OH259176 10.059 3.033 10.835 -0.0087 -0.4045 0.8165 34201TIP3 H159177 10.057 3.012 10.741 -0.0334 -2.3652 1.2076 34201TIP3 H259178 10.152 3.035 10.857 0.0244 0.8129 0.6190 34202TIP3 OH259179 6.547 6.747 12.333 0.7264 0.1798 -0.2133 34202TIP3 H159180 6.463 6.704 12.313 0.0554 0.4003 1.8412 34202TIP3 H259181 6.523 6.823 12.385 2.2545 -0.6261 1.7991 34203TIP3 OH259182 10.869 5.718 10.700 -0.6696 0.0861 -0.0396 34203TIP3 H159183 10.781 5.706 10.736 -0.4240 -1.3690 0.1212 34203TIP3 H259184 10.874 5.812 10.681 -1.8826 0.3754 0.9178 34204TIP3 OH259185 9.606 1.170 10.860 -0.4463 -0.3411 0.4970 34204TIP3 H159186 9.511 1.176 10.857 -0.3474 2.1359 0.8163 34204TIP3 H259187 9.637 1.253 10.824 1.6203 -1.0938 0.3879 34205TIP3 OH259188 0.147 10.111 11.521 0.3518 -0.1052 0.3291 34205TIP3 H159189 0.058 10.117 11.486 1.1420 -0.7377 -1.9991 34205TIP3 H259190 0.141 10.147 11.609 -2.0422 0.5848 -0.0471 34206TIP3 OH259191 9.041 0.652 13.376 0.0824 -0.2535 -0.5750 34206TIP3 H159192 8.993 0.679 13.298 1.9309 -0.5974 -1.8972 34206TIP3 H259193 8.976 0.604 13.428 -1.2231 0.0447 -1.8409 34207TIP3 OH259194 1.212 0.275 4.219 0.0743 -0.3741 -0.5922 34207TIP3 H159195 1.233 0.211 4.150 1.0278 0.6100 -1.2360 34207TIP3 H259196 1.293 0.285 4.268 -0.3087 -0.2759 0.0297 34208TIP3 OH259197 9.406 7.489 2.016 -0.3265 -0.2454 0.1620 34208TIP3 H159198 9.399 7.504 2.110 -0.4977 -1.1188 0.2980 34208TIP3 H259199 9.423 7.576 1.979 -0.2043 0.0963 0.9977 34209TIP3 OH259200 2.649 5.730 9.074 -0.2370 -0.3739 -0.6390 34209TIP3 H159201 2.557 5.707 9.062 -0.2470 0.2060 -1.8637 34209TIP3 H259202 2.656 5.818 9.037 0.3798 0.4450 1.3294 34210TIP3 OH259203 11.478 9.962 4.209 -0.4416 -0.5804 -0.3561 34210TIP3 H159204 11.468 10.051 4.176 0.7134 -0.5771 -0.7481 34210TIP3 H259205 11.550 9.967 4.272 -1.3291 -0.9727 0.7280 34211TIP3 OH259206 4.677 4.148 4.255 0.4824 -0.0696 0.0818 34211TIP3 H159207 4.649 4.187 4.338 0.2530 -0.1739 0.0531 34211TIP3 H259208 4.597 4.115 4.215 0.5664 0.1384 -0.2670 34212TIP3 OH259209 0.973 3.051 3.401 0.0146 0.0950 0.2632 34212TIP3 H159210 0.933 2.967 3.378 1.2785 -0.1737 -1.0799 34212TIP3 H259211 0.952 3.108 3.327 0.0892 0.6488 0.6666 34213TIP3 OH259212 2.951 9.667 12.154 0.3039 -0.3385 -0.0146 34213TIP3 H159213 2.925 9.707 12.238 -1.0339 1.5706 -1.2558 34213TIP3 H259214 2.946 9.573 12.170 -2.0645 -0.0630 1.4929 34214TIP3 OH259215 8.322 5.260 1.013 0.0609 0.0952 0.5201 34214TIP3 H159216 8.299 5.294 0.927 -0.5979 -0.5433 0.4332 34214TIP3 H259217 8.280 5.319 1.075 0.1422 0.2843 0.3943 34215TIP3 OH259218 1.341 4.615 1.161 -0.4771 -0.7160 0.6550 34215TIP3 H159219 1.410 4.557 1.125 0.4724 0.0553 1.1817 34215TIP3 H259220 1.335 4.590 1.253 -0.4030 -0.3014 0.7724 34216TIP3 OH259221 4.767 5.003 3.010 0.3930 0.0003 0.5468 34216TIP3 H159222 4.757 4.963 2.923 -1.4070 -0.1416 0.7766 34216TIP3 H259223 4.846 4.963 3.046 0.4702 -0.8846 -0.5419 34217TIP3 OH259224 6.154 2.410 13.406 0.1339 -0.4102 0.6693 34217TIP3 H159225 6.092 2.446 13.343 -1.0400 0.3730 2.2102 34217TIP3 H259226 6.120 2.324 13.427 1.6056 -1.5385 -1.1553 34218TIP3 OH259227 9.536 6.814 4.804 0.2445 0.1900 0.2335 34218TIP3 H159228 9.524 6.830 4.710 -0.8140 2.2691 0.6510 34218TIP3 H259229 9.557 6.900 4.840 -0.3967 -0.3660 2.0410 34219TIP3 OH259230 4.781 11.023 4.955 0.5473 -0.2802 -0.0107 34219TIP3 H159231 4.724 11.028 4.879 -0.3581 1.5854 0.7215 34219TIP3 H259232 4.727 10.980 5.022 0.1271 1.0190 0.5236 34220TIP3 OH259233 0.087 7.043 4.764 -0.3637 0.1746 0.2142 34220TIP3 H159234 0.083 7.132 4.730 -1.3231 0.4988 1.1473 34220TIP3 H259235 0.138 7.051 4.845 -2.3460 0.3099 1.5188 34221TIP3 OH259236 10.349 6.767 12.580 -0.2273 0.3008 -0.4544 34221TIP3 H159237 10.416 6.701 12.561 -0.2674 -0.1631 0.9134 34221TIP3 H259238 10.275 6.717 12.613 -1.7689 0.6862 -3.0178 34222TIP3 OH259239 5.306 1.944 12.377 -0.0341 0.2797 0.1039 34222TIP3 H159240 5.363 1.866 12.370 0.3009 0.4777 0.5354 34222TIP3 H259241 5.267 1.936 12.464 0.3793 0.8407 0.3512 34223TIP3 OH259242 7.266 11.523 12.010 -0.9574 0.5115 -0.1355 34223TIP3 H159243 7.327 11.597 12.009 1.1895 -1.1251 1.2130 34223TIP3 H259244 7.231 11.520 11.921 -0.6639 2.7774 -0.3790 34224TIP3 OH259245 11.642 11.434 4.389 0.0731 -0.4383 -0.6007 34224TIP3 H159246 11.550 11.414 4.374 -0.5149 1.5304 0.0762 34224TIP3 H259247 11.676 11.459 4.303 0.1641 -1.7406 -0.9648 34225TIP3 OH259248 2.657 0.321 1.610 0.0486 0.1876 1.0859 34225TIP3 H159249 2.665 0.392 1.546 -0.9878 -1.2634 -0.7588 34225TIP3 H259250 2.580 0.344 1.661 -0.8234 -0.0287 -0.0995 34226TIP3 OH259251 5.412 6.163 0.498 -0.0758 -0.5110 0.0891 34226TIP3 H159252 5.507 6.159 0.489 -0.0118 -0.7562 0.7971 34226TIP3 H259253 5.379 6.149 0.409 0.5392 -0.7990 -0.1006 34227TIP3 OH259254 8.058 4.375 13.376 -0.8518 -0.2665 -0.1252 34227TIP3 H159255 8.131 4.380 13.314 0.7208 -0.6239 1.5988 34227TIP3 H259256 8.056 4.283 13.403 -1.6535 -0.1675 0.1912 34228TIP3 OH259257 3.718 9.611 10.667 0.0875 0.1940 -0.0121 34228TIP3 H159258 3.746 9.585 10.579 0.8476 0.7018 0.0674 34228TIP3 H259259 3.624 9.596 10.668 -0.4112 2.5443 -1.7849 34229TIP3 OH259260 8.501 5.371 13.548 0.0899 -1.0971 0.2337 34229TIP3 H159261 8.433 5.413 13.496 -1.4661 0.9687 3.5773 34229TIP3 H259262 8.580 5.422 13.530 -1.3848 2.6490 2.8842 34230TIP3 OH259263 0.817 1.392 10.230 -0.2224 -0.5841 -0.3872 34230TIP3 H159264 0.849 1.369 10.318 -0.4178 1.2384 0.2116 34230TIP3 H259265 0.895 1.418 10.182 -0.4235 1.2487 0.2135 34231TIP3 OH259266 5.663 1.350 1.646 -0.7870 -0.4822 -0.3308 34231TIP3 H159267 5.756 1.324 1.648 -0.7176 -0.3125 -0.9931 34231TIP3 H259268 5.646 1.367 1.554 -1.2795 0.2165 -0.1124 34232TIP3 OH259269 8.207 9.009 2.997 -0.3876 0.3036 -0.3366 34232TIP3 H159270 8.209 8.919 3.029 -0.3491 0.9055 1.4799 34232TIP3 H259271 8.171 9.002 2.909 -3.6658 -1.1943 0.9605 34233TIP3 OH259272 8.942 1.180 4.550 0.1769 0.0611 -1.0039 34233TIP3 H159273 8.972 1.158 4.462 -1.4185 -1.6283 -1.1840 34233TIP3 H259274 8.849 1.199 4.540 0.3880 1.9180 0.0338 34234TIP3 OH259275 8.789 5.076 0.921 0.7038 0.0102 -0.4749 34234TIP3 H159276 8.872 5.089 0.968 0.3407 -0.3927 0.3022 34234TIP3 H259277 8.810 5.098 0.831 1.7377 -0.3328 -0.3432 34235TIP3 OH259278 7.414 2.909 2.630 -0.0290 -0.0069 -0.2285 34235TIP3 H159279 7.447 2.877 2.546 -0.1189 -0.2768 -0.1640 34235TIP3 H259280 7.492 2.933 2.679 0.0733 -0.5684 -0.1070 34236TIP3 OH259281 0.079 3.737 1.208 0.1985 -0.1053 0.0025 34236TIP3 H159282 0.137 3.793 1.156 -0.9547 0.5357 -0.6470 34236TIP3 H259283 0.070 3.657 1.155 0.1425 -0.0178 -0.1228 34237TIP3 OH259284 9.385 10.555 10.783 -0.3699 0.0686 -0.2982 34237TIP3 H159285 9.334 10.562 10.864 -0.2587 -1.5511 -0.0490 34237TIP3 H259286 9.434 10.473 10.793 0.5820 0.4649 -1.4903 34238TIP3 OH259287 1.004 3.499 3.830 1.1423 -0.2010 -0.4149 34238TIP3 H159288 0.931 3.440 3.815 1.1044 -0.5635 1.0764 34238TIP3 H259289 0.972 3.562 3.895 1.7460 0.4011 -0.6827 34239TIP3 OH259290 9.379 1.199 10.657 0.1958 0.0201 0.0702 34239TIP3 H159291 9.392 1.284 10.617 1.7084 0.1507 0.7509 34239TIP3 H259292 9.411 1.136 10.592 -0.0218 0.0358 -0.0516 34240TIP3 OH259293 3.526 0.402 2.116 -0.0033 0.3695 -0.1119 34240TIP3 H159294 3.440 0.361 2.107 -0.6388 1.7505 -0.6535 34240TIP3 H259295 3.516 0.463 2.189 1.2483 -1.1500 1.4169 34241TIP3 OH259296 6.683 9.485 10.683 0.7767 0.0325 -0.6403 34241TIP3 H159297 6.772 9.520 10.674 0.8642 -0.3650 -1.4456 34241TIP3 H259298 6.667 9.441 10.600 -1.1222 2.2204 -1.5173 34242TIP3 OH259299 2.652 3.473 1.850 -0.0625 -0.1526 0.1004 34242TIP3 H159300 2.576 3.526 1.875 0.2479 0.3899 -0.0920 34242TIP3 H259301 2.685 3.514 1.770 2.4801 1.7932 1.9593 34243TIP3 OH259302 1.387 1.632 3.710 -0.0715 -0.4649 -0.0196 34243TIP3 H159303 1.307 1.666 3.669 -0.2167 -1.5943 -0.6936 34243TIP3 H259304 1.430 1.710 3.747 -0.1424 0.5414 -1.9469 34244TIP3 OH259305 3.404 6.133 13.224 -0.2191 -0.1322 -0.0072 34244TIP3 H159306 3.420 6.099 13.312 0.4152 1.4612 0.5355 34244TIP3 H259307 3.317 6.171 13.229 -0.1199 0.0983 -0.0174 34245TIP3 OH259308 11.570 9.809 5.249 -0.6938 0.3711 -0.3147 34245TIP3 H159309 11.489 9.775 5.286 0.5079 -1.1034 1.1080 34245TIP3 H259310 11.625 9.829 5.325 0.9575 -0.4307 -1.2426 34246TIP3 OH259311 7.650 8.544 2.273 0.2970 0.2522 -0.9989 34246TIP3 H159312 7.705 8.623 2.277 -1.6956 1.7018 -0.1409 34246TIP3 H259313 7.647 8.513 2.363 0.6146 -0.4739 -1.2386 34247TIP3 OH259314 3.203 7.682 3.208 -0.2480 0.1922 -0.1065 34247TIP3 H159315 3.107 7.686 3.201 -0.2310 -0.1767 -0.6449 34247TIP3 H259316 3.230 7.637 3.127 0.7070 4.2855 -2.3361 34248TIP3 OH259317 3.001 10.905 11.328 -0.5348 0.6417 -0.1661 34248TIP3 H159318 3.032 10.911 11.419 -0.3269 -0.1165 -0.1875 34248TIP3 H259319 2.917 10.861 11.334 1.3880 -3.5398 -0.6860 34249TIP3 OH259320 9.904 0.213 4.928 0.2326 -0.0680 -0.0701 34249TIP3 H159321 9.999 0.223 4.918 0.1796 -1.3079 -2.6403 34249TIP3 H259322 9.882 0.138 4.873 -2.1023 -0.6134 1.4758 34250TIP3 OH259323 3.586 10.399 12.843 0.4710 0.0360 -0.1183 34250TIP3 H159324 3.526 10.403 12.769 0.8261 0.2340 -0.4022 34250TIP3 H259325 3.659 10.456 12.818 -0.2086 1.5020 1.1294 34251TIP3 OH259326 9.900 9.870 9.830 -0.0182 0.1375 0.3949 34251TIP3 H159327 9.865 9.954 9.860 -0.1150 0.5771 -0.9245 34251TIP3 H259328 9.909 9.819 9.911 -1.5642 0.7999 1.0309 34252TIP3 OH259329 11.263 4.430 1.954 0.0449 0.4963 -0.4764 34252TIP3 H159330 11.283 4.348 1.907 -0.5362 -0.8267 1.4579 34252TIP3 H259331 11.194 4.471 1.901 -0.3751 -0.7816 -0.9787 34253TIP3 OH259332 2.698 0.608 12.841 -0.4191 0.1643 0.3233 34253TIP3 H159333 2.676 0.625 12.933 -0.0277 1.2435 0.2428 34253TIP3 H259334 2.787 0.642 12.831 -1.4104 2.6903 -1.0896 34254TIP3 OH259335 10.450 7.537 2.225 -0.0368 0.8040 -0.3213 34254TIP3 H159336 10.519 7.550 2.290 0.7803 1.4849 -1.2839 34254TIP3 H259337 10.372 7.514 2.276 0.9777 -0.3862 0.7789 34255TIP3 OH259338 0.617 11.540 5.206 0.2798 -0.1370 0.1746 34255TIP3 H159339 0.556 11.481 5.250 -0.2076 -0.2526 -0.6264 34255TIP3 H259340 0.701 11.495 5.211 1.0837 1.4553 4.1210 34256TIP3 OH259341 10.297 6.890 10.692 0.0289 -0.1155 -0.4982 34256TIP3 H159342 10.276 6.947 10.766 -1.0728 -0.5170 -0.4862 34256TIP3 H259343 10.330 6.949 10.625 0.3118 0.3476 0.0428 34257TIP3 OH259344 4.897 3.730 12.005 -0.1244 0.2499 -0.0557 34257TIP3 H159345 4.909 3.824 12.022 1.3435 0.3038 -1.1709 34257TIP3 H259346 4.826 3.704 12.064 -0.0114 1.8751 0.8697 34258TIP3 OH259347 0.751 5.186 4.080 0.0600 -0.1207 -0.1353 34258TIP3 H159348 0.754 5.218 4.170 -1.1706 0.2169 -0.1940 34258TIP3 H259349 0.790 5.099 4.083 -0.3173 -0.2670 0.8050 34259TIP3 OH259350 1.805 9.954 2.392 -0.2489 0.3558 -0.0593 34259TIP3 H159351 1.849 9.876 2.358 0.1668 0.5985 -0.0730 34259TIP3 H259352 1.826 10.023 2.329 -1.4464 0.2503 -0.5986 34260TIP3 OH259353 10.782 8.026 4.240 -0.2825 0.3736 -0.3579 34260TIP3 H159354 10.850 7.987 4.185 -1.6464 -2.7572 -0.0696 34260TIP3 H259355 10.733 8.083 4.181 -0.0969 -0.8495 -1.7553 34261TIP3 OH259356 9.940 9.153 0.598 -0.1470 0.8921 0.3625 34261TIP3 H159357 9.925 9.058 0.599 0.9243 0.7087 0.4125 34261TIP3 H259358 9.926 9.178 0.506 -0.2685 0.6497 0.3138 34262TIP3 OH259359 9.223 4.577 3.726 0.2983 0.0451 -0.2675 34262TIP3 H159360 9.184 4.619 3.803 0.6651 1.4687 -0.8223 34262TIP3 H259361 9.195 4.631 3.652 0.6405 -0.8139 -1.0420 34263TIP3 OH259362 9.151 9.222 0.681 -0.3118 -0.7552 -0.8536 34263TIP3 H159363 9.086 9.165 0.640 -0.2257 -1.3776 -0.1392 34263TIP3 H259364 9.234 9.197 0.639 -0.6002 0.5428 -2.2982 34264TIP3 OH259365 9.885 7.042 0.329 -0.7849 -0.4351 -0.8497 34264TIP3 H159366 9.957 7.008 0.382 -0.8944 -1.3209 -1.2361 34264TIP3 H259367 9.898 7.001 0.243 -1.5142 -0.2890 -1.0357 34265TIP3 OH259368 5.006 0.190 0.205 -0.1358 -0.0457 0.6705 34265TIP3 H159369 4.997 0.149 0.119 1.2305 0.3161 0.3273 34265TIP3 H259370 4.920 0.230 0.221 -1.0140 -1.6892 0.3395 34266TIP3 OH259371 10.566 10.851 4.485 -0.5939 0.1096 -0.4580 34266TIP3 H159372 10.480 10.845 4.444 -0.2934 1.3164 -1.2908 34266TIP3 H259373 10.547 10.848 4.579 -1.8546 3.2594 -0.5041 34267TIP3 OH259374 7.401 6.725 0.428 0.3290 0.3311 -0.0209 34267TIP3 H159375 7.307 6.739 0.415 0.0757 -2.1550 -1.3507 34267TIP3 H259376 7.438 6.727 0.340 0.8101 -2.9301 -0.0050 34268TIP3 OH259377 1.175 10.618 4.070 0.8760 -0.3202 -0.4471 34268TIP3 H159378 1.216 10.539 4.035 2.4769 -0.1779 0.9715 34268TIP3 H259379 1.104 10.586 4.126 -0.5376 -0.5996 -2.3225 34269TIP3 OH259380 11.158 0.804 1.899 -0.3086 0.5235 0.3738 34269TIP3 H159381 11.193 0.727 1.944 -2.3566 -1.0410 -0.5207 34269TIP3 H259382 11.165 0.874 1.963 2.3849 -0.1619 0.9356 34270TIP3 OH259383 0.927 7.323 2.898 -0.2377 -0.4056 -0.6567 34270TIP3 H159384 0.951 7.340 2.989 -0.6642 0.6836 -0.7313 34270TIP3 H259385 0.866 7.249 2.902 -2.1865 1.1483 0.2319 34271TIP3 OH259386 1.030 5.119 1.146 0.3093 -0.2768 0.1174 34271TIP3 H159387 1.060 5.086 1.231 -0.4260 -2.4221 -0.4218 34271TIP3 H259388 1.100 5.179 1.119 0.0771 1.3349 2.6758 34272TIP3 OH259389 7.384 2.552 11.345 -0.1309 -0.0701 -0.2387 34272TIP3 H159390 7.467 2.506 11.330 1.2411 1.6735 1.4721 34272TIP3 H259391 7.406 2.644 11.336 -1.5927 0.4874 1.4293 34273TIP3 OH259392 7.782 11.464 2.828 -0.1487 0.1641 -0.3854 34273TIP3 H159393 7.791 11.512 2.910 -2.5627 0.3663 -0.1634 34273TIP3 H259394 7.811 11.375 2.848 -0.4215 0.2922 0.6142 34274TIP3 OH259395 0.709 8.388 1.436 -0.0769 -0.0034 -0.6417 34274TIP3 H159396 0.716 8.356 1.346 -1.8483 0.9338 -1.1674 34274TIP3 H259397 0.658 8.321 1.481 0.8786 -0.5117 -0.2848 34275TIP3 OH259398 6.790 6.325 1.826 -0.0749 0.0937 0.2970 34275TIP3 H159399 6.777 6.375 1.906 0.6772 0.4914 0.1793 34275TIP3 H259400 6.785 6.390 1.756 -2.0327 -0.4269 -0.1164 34276TIP3 OH259401 3.696 9.469 13.264 -0.3391 0.1157 -0.5957 34276TIP3 H159402 3.713 9.563 13.256 0.1909 -0.0681 -1.8333 34276TIP3 H259403 3.672 9.442 13.176 -0.6864 -0.8878 -0.2074 34277TIP3 OH259404 8.625 5.280 3.601 -0.0813 -0.2800 0.3306 34277TIP3 H159405 8.568 5.357 3.595 0.6125 0.0913 -2.9406 34277TIP3 H259406 8.618 5.253 3.693 -1.5816 2.7126 1.2284 34278TIP3 OH259407 8.523 11.246 5.260 -0.5828 0.0973 -0.5213 34278TIP3 H159408 8.552 11.336 5.243 0.0978 0.0868 0.5367 34278TIP3 H259409 8.428 11.250 5.249 -0.7176 1.2571 0.7761 34279TIP3 OH259410 3.656 3.624 11.324 -0.1354 -0.1462 0.0724 34279TIP3 H159411 3.635 3.610 11.417 -1.5805 0.4009 -0.1413 34279TIP3 H259412 3.580 3.589 11.277 -0.8671 2.3061 -0.7435 34280TIP3 OH259413 1.330 2.043 0.460 -0.0343 0.1224 0.2991 34280TIP3 H159414 1.332 2.041 0.556 0.9006 2.3627 0.3838 34280TIP3 H259415 1.389 1.973 0.433 -0.6182 -0.8025 1.3360 34281TIP3 OH259416 1.991 0.401 9.876 0.3071 0.2191 0.2839 34281TIP3 H159417 1.964 0.343 9.946 2.8445 -0.5741 0.6918 34281TIP3 H259418 2.085 0.410 9.886 0.5969 1.0788 -2.2879 34282TIP3 OH259419 1.386 10.106 2.581 0.4699 -0.3100 0.2175 34282TIP3 H159420 1.455 10.040 2.577 -0.1342 -0.9144 -0.4187 34282TIP3 H259421 1.319 10.075 2.520 0.1106 0.8188 0.0119 34283TIP3 OH259422 3.279 0.350 9.480 -0.3307 0.1985 0.2181 34283TIP3 H159423 3.285 0.433 9.433 0.1888 0.0733 0.0536 34283TIP3 H259424 3.205 0.304 9.440 -1.1737 0.9406 0.8916 34284TIP3 OH259425 7.882 11.553 13.080 -0.1072 0.6568 -0.0080 34284TIP3 H159426 7.792 11.572 13.053 -0.5562 -0.0013 0.9863 34284TIP3 H259427 7.934 11.625 13.042 -0.6940 -0.1442 -2.4888 34285TIP3 OH259428 6.433 11.617 12.049 -0.0626 -0.4743 -0.0027 34285TIP3 H159429 6.368 11.549 12.035 -1.7268 0.2099 3.4632 34285TIP3 H259430 6.487 11.584 12.121 2.5097 -0.3036 -1.7226 34286TIP3 OH259431 7.532 8.411 12.224 0.2511 -0.7739 0.4386 34286TIP3 H159432 7.439 8.418 12.248 -0.2567 -1.2510 -1.2057 34286TIP3 H259433 7.579 8.457 12.294 -1.2469 -0.2466 1.1454 34287TIP3 OH259434 4.191 5.935 2.447 -0.5455 -0.1851 0.0776 34287TIP3 H159435 4.273 5.919 2.493 -0.9884 -1.0133 0.5960 34287TIP3 H259436 4.175 6.029 2.459 -0.8453 -0.4348 1.9893 34288TIP3 OH259437 0.136 0.728 10.175 0.2173 -0.3941 -0.2777 34288TIP3 H159438 0.114 0.635 10.166 -0.1682 -0.1317 -2.6561 34288TIP3 H259439 0.106 0.752 10.263 0.1550 -2.4537 0.3082 34289TIP3 OH259440 8.263 3.863 2.124 -0.9490 0.3997 -0.6003 34289TIP3 H159441 8.195 3.850 2.190 -0.1892 0.0441 0.1239 34289TIP3 H259442 8.254 3.789 2.065 -1.4361 0.5626 -0.7401 34290TIP3 OH259443 11.102 1.051 3.285 -0.3122 0.2548 -0.6878 34290TIP3 H159444 11.023 1.080 3.332 -0.0109 1.0217 -0.6290 34290TIP3 H259445 11.134 0.976 3.336 -1.3527 -0.4766 -1.0813 34291TIP3 OH259446 5.317 8.513 12.120 0.0265 -0.1031 -0.5289 34291TIP3 H159447 5.249 8.551 12.175 -0.0606 0.6988 -1.1736 34291TIP3 H259448 5.392 8.572 12.130 -0.6606 1.2991 -2.8950 34292TIP3 OH259449 2.932 9.457 12.337 0.0991 -0.5345 -0.1037 34292TIP3 H159450 2.947 9.364 12.355 1.4545 -0.3155 0.0316 34292TIP3 H259451 2.958 9.502 12.417 -1.8258 -0.0957 0.3294 34293TIP3 OH259452 6.278 9.283 13.244 -0.2367 0.7592 0.0514 34293TIP3 H159453 6.211 9.332 13.197 -0.2623 1.0840 0.4263 34293TIP3 H259454 6.352 9.344 13.253 2.2555 -1.0153 -4.8384 34294TIP3 OH259455 6.384 9.827 13.454 0.3503 0.3312 0.1090 34294TIP3 H159456 6.316 9.762 13.441 0.0718 0.5814 0.3243 34294TIP3 H259457 6.463 9.775 13.472 0.0947 0.0536 0.4582 34295TIP3 OH259458 7.277 2.821 3.093 -0.3017 0.1267 -0.5274 34295TIP3 H159459 7.371 2.804 3.100 -0.5076 -1.3260 -0.9050 34295TIP3 H259460 7.249 2.838 3.183 0.1108 -0.6774 -0.2370 34296TIP3 OH259461 0.892 5.284 3.257 0.0546 1.0240 -0.1284 34296TIP3 H159462 0.907 5.321 3.170 -0.6832 2.5852 0.3681 34296TIP3 H259463 0.956 5.329 3.312 -0.5496 1.2372 0.4086 34297TIP3 OH259464 0.454 8.365 11.542 0.2649 0.2175 -0.8249 34297TIP3 H159465 0.536 8.375 11.589 -1.2589 0.8870 1.8924 34297TIP3 H259466 0.423 8.277 11.566 0.0738 0.0333 -1.6916 34298TIP3 OH259467 6.607 2.487 3.813 0.7164 -0.5589 0.6370 34298TIP3 H159468 6.594 2.393 3.797 0.2426 -0.3656 -0.2195 34298TIP3 H259469 6.627 2.493 3.906 2.2053 -1.6515 0.4282 34299TIP3 OH259470 4.090 3.115 3.058 0.0563 -0.6647 0.0457 34299TIP3 H159471 4.095 3.150 2.970 0.4740 -0.6609 0.0691 34299TIP3 H259472 4.012 3.059 3.057 -0.9854 0.7277 0.1846 34300TIP3 OH259473 7.735 3.077 3.745 -0.0410 0.4755 0.7177 34300TIP3 H159474 7.783 3.152 3.781 0.2503 1.0637 -0.8228 34300TIP3 H259475 7.771 3.001 3.791 0.2666 1.2002 1.6982 34301TIP3 OH259476 7.890 1.016 4.009 -0.1228 0.2644 0.1192 34301TIP3 H159477 7.959 1.056 3.956 0.9740 0.4716 1.6521 34301TIP3 H259478 7.814 1.074 3.997 0.0687 0.2613 -1.2465 34302TIP3 OH259479 2.489 7.469 2.262 -0.1110 -0.4854 -0.1826 34302TIP3 H159480 2.427 7.536 2.234 -0.0582 -0.2777 0.1961 34302TIP3 H259481 2.436 7.407 2.313 0.2414 0.4624 1.4013 34303TIP3 OH259482 1.283 1.139 10.765 -0.0582 -0.4858 0.0634 34303TIP3 H159483 1.200 1.185 10.752 -0.0009 -0.4223 -0.0747 34303TIP3 H259484 1.349 1.198 10.728 0.2298 0.2296 1.6107 34304TIP3 OH259485 10.443 4.354 1.221 0.0779 0.0996 -0.4019 34304TIP3 H159486 10.476 4.443 1.228 -0.0294 0.0964 0.1851 34304TIP3 H259487 10.348 4.364 1.219 0.0730 0.0805 -1.6736 34305TIP3 OH259488 5.174 8.528 2.794 0.3871 0.1571 -0.0881 34305TIP3 H159489 5.171 8.487 2.880 0.7036 0.2638 -0.0260 34305TIP3 H259490 5.249 8.586 2.797 -0.1879 0.9157 -0.1054 34306TIP3 OH259491 2.871 5.057 1.661 0.3387 -0.5555 0.0755 34306TIP3 H159492 2.814 4.984 1.636 0.1328 -0.3293 -0.1211 34306TIP3 H259493 2.917 5.026 1.739 0.9492 -1.2552 -0.5479 34307TIP3 OH259494 8.582 5.720 10.494 -0.1895 -0.4146 -0.1265 34307TIP3 H159495 8.663 5.686 10.458 -1.0518 -1.0805 -1.5100 34307TIP3 H259496 8.561 5.796 10.440 -0.2234 0.0743 0.5575 34308TIP3 OH259497 9.164 5.263 10.671 -0.2816 -0.0150 0.4149 34308TIP3 H159498 9.226 5.216 10.727 -0.4905 -1.9107 -0.8488 34308TIP3 H259499 9.203 5.259 10.584 -1.1782 0.6263 -0.0363 34309TIP3 OH259500 2.036 3.407 1.714 0.1321 -0.3493 -0.1744 34309TIP3 H159501 2.107 3.454 1.671 -0.2702 0.1320 -0.3297 34309TIP3 H259502 2.020 3.456 1.795 1.2559 -1.5681 0.8290 34310TIP3 OH259503 4.428 7.965 2.793 0.4326 -0.3328 -0.1277 34310TIP3 H159504 4.478 8.046 2.790 2.3145 -1.2868 2.3259 34310TIP3 H259505 4.336 7.993 2.786 1.0550 1.9279 0.0681 34311TIP3 OH259506 9.468 8.571 2.623 -0.7354 0.3398 -0.4217 34311TIP3 H159507 9.490 8.515 2.549 1.9281 2.0857 -1.1042 34311TIP3 H259508 9.427 8.512 2.686 -0.7989 -1.7175 -2.2629 34312TIP3 OH259509 9.427 6.951 0.364 0.2334 0.2112 -0.0193 34312TIP3 H159510 9.493 6.936 0.296 -1.1706 -0.2514 -1.3306 34312TIP3 H259511 9.357 6.998 0.319 -1.6453 -1.9105 0.5364 34313TIP3 OH259512 10.802 7.052 3.429 -0.5844 0.3871 -0.3751 34313TIP3 H159513 10.874 7.114 3.416 -0.8635 1.3093 1.9392 34313TIP3 H259514 10.747 7.093 3.497 -1.9225 -1.4519 -0.2694 34314TIP3 OH259515 1.700 4.037 10.096 0.4440 -0.6862 -0.1811 34314TIP3 H159516 1.720 3.962 10.041 0.8882 1.3938 -3.0867 34314TIP3 H259517 1.685 4.109 10.035 -1.5980 1.2753 2.3559 34315TIP3 OH259518 4.339 6.034 0.777 -0.0223 -0.1958 -0.0826 34315TIP3 H159519 4.369 6.093 0.708 0.2597 0.8323 0.8914 34315TIP3 H259520 4.385 6.064 0.856 -0.6866 -1.0481 0.6428 34316TIP3 OH259521 5.594 9.995 13.512 -0.2189 -0.3609 0.2794 34316TIP3 H159522 5.679 9.953 13.495 -0.4423 -0.3886 -0.8323 34316TIP3 H259523 5.530 9.931 13.483 -0.5657 0.8466 -1.8048 34317TIP3 OH259524 4.856 4.807 3.371 -0.2280 -0.0629 -0.9776 34317TIP3 H159525 4.855 4.902 3.369 -1.4745 0.1393 2.4421 34317TIP3 H259526 4.779 4.781 3.321 -1.0650 0.8558 -0.1993 34318TIP3 OH259527 1.388 2.625 0.060 0.4614 0.1704 -0.0192 34318TIP3 H159528 1.390 2.539 0.017 -0.7466 -0.0517 0.3440 34318TIP3 H259529 1.299 2.634 0.092 0.8751 1.0934 0.9247 34319TIP3 OH259530 2.897 7.438 13.426 0.1881 -0.1929 -0.1118 34319TIP3 H159531 2.875 7.526 13.458 -0.6715 -0.6261 0.5031 34319TIP3 H259532 2.813 7.398 13.404 0.3348 -1.6253 1.6491 34320TIP3 OH259533 2.222 9.283 12.650 -0.3347 -0.3278 -0.4386 34320TIP3 H159534 2.139 9.318 12.618 0.6637 0.9829 -1.7247 34320TIP3 H259535 2.288 9.347 12.622 1.2156 -1.7570 -0.2303 34321TIP3 OH259536 2.812 2.579 0.012 -0.2272 -0.1198 0.2952 34321TIP3 H159537 2.872 2.517 0.055 -0.8007 -0.9061 0.0002 34321TIP3 H259538 2.780 2.531 -0.064 0.0772 0.9337 -0.4995 34322TIP3 OH259539 3.787 6.535 0.039 0.2529 0.2439 0.3675 34322TIP3 H159540 3.824 6.475 0.104 0.3595 1.4875 1.5015 34322TIP3 H259541 3.704 6.494 0.013 1.2940 -1.4238 -0.4889 34323TIP3 OH259542 10.863 9.428 2.468 0.4164 0.2258 0.1936 34323TIP3 H159543 10.786 9.415 2.413 1.0066 0.0573 -0.5993 34323TIP3 H259544 10.903 9.341 2.474 0.5885 0.3275 0.5392 34324TIP3 OH259545 2.008 7.715 1.800 -0.1956 0.3935 -0.4170 34324TIP3 H159546 2.058 7.654 1.854 0.1453 1.0761 0.0406 34324TIP3 H259547 2.025 7.801 1.838 -0.0751 0.8654 -1.5102 34325TIP3 OH259548 3.843 9.205 13.205 -0.2202 0.3026 0.2027 34325TIP3 H159549 3.768 9.164 13.248 -3.1240 1.6878 -3.0164 34325TIP3 H259550 3.847 9.294 13.241 -0.8078 0.5419 -0.3051 34326TIP3 OH259551 11.238 8.159 0.170 0.1613 0.3932 -0.3135 34326TIP3 H159552 11.281 8.214 0.105 -0.6645 1.2935 -0.1119 34326TIP3 H259553 11.179 8.104 0.119 -2.1567 2.6331 -0.2020 34327TIP3 OH259554 7.271 4.518 3.829 0.2994 -0.4057 0.3539 34327TIP3 H159555 7.266 4.510 3.734 -0.6394 0.9664 0.2562 34327TIP3 H259556 7.184 4.493 3.861 0.4615 -0.4213 0.8003 34328TIP3 OH259557 4.011 0.345 5.443 0.4804 0.5153 -0.2779 34328TIP3 H159558 3.973 0.411 5.385 0.5730 0.5085 -0.3473 34328TIP3 H259559 3.938 0.286 5.463 0.0526 1.4418 0.9462 34329TIP3 OH259560 3.879 9.808 12.835 0.3694 -0.1706 0.3357 34329TIP3 H159561 3.792 9.844 12.853 0.1132 0.6814 -2.1861 34329TIP3 H259562 3.872 9.715 12.858 -0.3395 0.3847 2.6636 34330TIP3 OH259563 9.614 0.784 2.593 -0.3222 0.7896 0.2931 34330TIP3 H159564 9.557 0.717 2.555 -1.0967 1.1489 0.8106 34330TIP3 H259565 9.680 0.800 2.525 -0.1509 -0.4572 0.1418 34331TIP3 OH259566 3.835 5.726 12.566 0.3746 -0.8690 -0.0099 34331TIP3 H159567 3.763 5.776 12.527 -0.3380 -0.2803 1.9565 34331TIP3 H259568 3.910 5.785 12.563 0.0906 -0.4860 0.3302 34332TIP3 OH259569 3.243 6.878 13.195 0.1245 -0.4413 -0.3715 34332TIP3 H159570 3.178 6.807 13.200 -0.0351 -0.1909 2.0403 34332TIP3 H259571 3.207 6.947 13.250 1.3373 0.6666 -0.9205 34333TIP3 OH259572 3.574 1.580 0.614 0.7361 0.4655 -0.4855 34333TIP3 H159573 3.627 1.562 0.691 -2.2902 -0.0182 1.7032 34333TIP3 H259574 3.589 1.506 0.555 0.7206 -0.8653 1.1270 34334TIP3 OH259575 10.235 0.468 2.401 0.1572 0.3729 -0.3316 34334TIP3 H159576 10.311 0.411 2.388 0.0057 0.5371 -2.1196 34334TIP3 H259577 10.172 0.439 2.336 -1.7122 -0.3300 1.6594 34335TIP3 OH259578 4.549 8.112 11.981 -0.3619 0.0691 -0.0129 34335TIP3 H159579 4.496 8.189 11.960 -0.7738 -0.2731 -0.2449 34335TIP3 H259580 4.496 8.064 12.046 -0.6618 -0.6255 -0.7572 34336TIP3 OH259581 4.931 10.328 4.300 0.3169 -0.0207 0.0601 34336TIP3 H159582 4.975 10.390 4.357 1.3114 0.2431 -0.9465 34336TIP3 H259583 4.848 10.370 4.277 -0.2811 -0.3133 1.6047 34337TIP3 OH259584 8.796 9.436 11.631 -0.1092 -0.7236 0.1368 34337TIP3 H159585 8.776 9.395 11.715 -0.0121 -1.7189 -0.3101 34337TIP3 H259586 8.889 9.458 11.637 0.0591 -1.3850 0.0588 34338TIP3 OH259587 8.455 0.830 2.495 0.2585 -0.9261 0.4194 34338TIP3 H159588 8.380 0.851 2.440 0.0821 0.7597 1.2445 34338TIP3 H259589 8.528 0.820 2.434 -0.3523 -1.2356 -0.2788 34339TIP3 OH259590 6.604 0.367 12.827 -0.2070 -0.7857 0.2271 34339TIP3 H159591 6.517 0.328 12.820 -0.6231 0.2175 -0.3216 34339TIP3 H259592 6.629 0.350 12.918 -1.1120 -0.7975 0.4910 34340TIP3 OH259593 2.362 9.194 3.360 0.5054 0.5210 -0.3488 34340TIP3 H159594 2.323 9.271 3.402 -1.3918 -0.1603 -0.7837 34340TIP3 H259595 2.338 9.121 3.417 -0.1638 -0.1076 -1.4041 34341TIP3 OH259596 2.363 8.574 3.300 0.2068 -0.5021 -0.2346 34341TIP3 H159597 2.396 8.613 3.219 -0.9383 -0.4178 -0.6797 34341TIP3 H259598 2.396 8.631 3.370 -0.5124 0.6328 -0.7959 34342TIP3 OH259599 3.579 0.045 12.025 -0.1341 -0.2474 -0.3012 34342TIP3 H159600 3.587 0.122 12.081 1.9896 -0.0297 -0.8137 34342TIP3 H259601 3.652 0.051 11.964 -0.0665 -2.4968 -0.5576 34343TIP3 OH259602 0.718 4.195 2.030 0.2610 1.2213 -0.5561 34343TIP3 H159603 0.696 4.287 2.046 1.9892 1.7248 -0.8486 34343TIP3 H259604 0.793 4.178 2.087 -1.2073 -0.6289 0.9734 34344TIP3 OH259605 0.608 0.727 3.609 -0.3606 -0.2269 0.1132 34344TIP3 H159606 0.572 0.749 3.522 0.2955 2.0187 0.3361 34344TIP3 H259607 0.662 0.650 3.594 -1.9543 -1.1854 -1.0325 34345TIP3 OH259608 1.139 -0.001 4.428 -0.1050 -0.0197 -0.4682 34345TIP3 H159609 1.231 0.004 4.404 -0.2549 -2.1467 -1.7059 34345TIP3 H259610 1.122 0.081 4.474 2.1513 0.8360 -1.0292 34346TIP3 OH259611 3.888 10.507 2.223 -0.0071 -0.0287 -0.5737 34346TIP3 H159612 3.923 10.469 2.143 -2.5077 0.9195 -2.2281 34346TIP3 H259613 3.806 10.548 2.197 -1.0536 0.1390 2.5332 34347TIP3 OH259614 5.522 10.997 3.789 -0.1645 -0.5710 0.3950 34347TIP3 H159615 5.464 11.072 3.783 0.8259 0.0788 -3.3597 34347TIP3 H259616 5.491 10.936 3.722 1.4601 -1.7173 0.6000 34348TIP3 OH259617 5.209 1.941 10.025 -0.0301 0.2125 0.0241 34348TIP3 H159618 5.213 1.938 9.929 0.0338 -0.1321 0.0349 34348TIP3 H259619 5.119 1.916 10.046 0.2742 -0.8997 0.0901 34349TIP3 OH259620 1.158 9.692 2.818 0.4294 0.4688 -0.3407 34349TIP3 H159621 1.104 9.667 2.893 1.2831 -1.2003 -0.2354 34349TIP3 H259622 1.241 9.719 2.856 0.9485 -0.6124 -0.6860 34350TIP3 OH259623 5.729 10.580 0.203 -0.0415 0.2780 -0.3306 34350TIP3 H159624 5.788 10.619 0.139 0.4279 0.5589 0.2640 34350TIP3 H259625 5.692 10.504 0.158 0.0802 0.6235 -1.0221 34351TIP3 OH259626 10.594 5.431 11.006 -0.0797 -0.0667 -0.5554 34351TIP3 H159627 10.667 5.473 11.050 1.0510 -0.7189 -1.7553 34351TIP3 H259628 10.554 5.376 11.074 1.4709 -0.8551 -0.2296 34352TIP3 OH259629 0.289 7.007 4.986 0.0559 0.1917 -0.5044 34352TIP3 H159630 0.299 6.926 4.937 -0.5343 -1.2094 1.5423 34352TIP3 H259631 0.375 7.023 5.025 -0.1404 -0.1635 0.0909 34353TIP3 OH259632 10.229 0.197 12.213 0.0974 -0.1046 0.4631 34353TIP3 H159633 10.134 0.197 12.228 0.1639 -0.2979 0.8958 34353TIP3 H259634 10.248 0.113 12.172 0.3070 -0.7882 1.8965 34354TIP3 OH259635 5.133 9.531 3.975 0.0196 0.3824 -0.0172 34354TIP3 H159636 5.158 9.444 4.006 1.0703 -0.0196 -1.8248 34354TIP3 H259637 5.210 9.586 3.992 0.8689 0.0167 -2.2172 34355TIP3 OH259638 8.794 9.275 0.388 0.4290 -0.3216 0.0784 34355TIP3 H159639 8.820 9.365 0.368 -0.7238 0.1965 0.8251 34355TIP3 H259640 8.848 9.222 0.329 -0.7375 0.9625 -2.3249 34356TIP3 OH259641 9.796 2.576 4.117 -0.4039 0.1383 0.4950 34356TIP3 H159642 9.779 2.540 4.204 0.2583 -0.2370 0.4711 34356TIP3 H259643 9.889 2.561 4.101 -0.4049 0.6654 -0.0706 34357TIP3 OH259644 2.899 2.100 13.421 0.1294 0.1603 0.1412 34357TIP3 H159645 2.896 2.004 13.421 -0.6734 0.1778 0.5690 34357TIP3 H259646 2.845 2.125 13.346 0.3067 0.2825 0.0535 34358TIP3 OH259647 3.528 10.858 2.831 -0.0920 -0.6524 0.0520 34358TIP3 H159648 3.470 10.801 2.781 1.0166 -0.9077 -0.9934 34358TIP3 H259649 3.608 10.862 2.779 -0.1524 1.9166 0.0742 34359TIP3 OH259650 0.388 4.296 0.945 -0.3075 -0.4820 -0.1940 34359TIP3 H159651 0.458 4.232 0.961 0.5973 0.0362 -1.9020 34359TIP3 H259652 0.373 4.336 1.031 -0.5296 -2.5541 0.8177 34360TIP3 OH259653 7.279 6.301 13.412 0.1333 0.1460 -0.1861 34360TIP3 H159654 7.270 6.394 13.431 1.3662 0.0203 1.2777 34360TIP3 H259655 7.327 6.266 13.488 0.7275 -1.4536 -1.2403 34361TIP3 OH259656 3.072 9.186 5.266 -0.2000 0.1948 0.0533 34361TIP3 H159657 3.099 9.239 5.341 0.2151 0.7745 -0.4837 34361TIP3 H259658 3.144 9.197 5.203 1.6095 -3.6599 1.1368 34362TIP3 OH259659 10.546 5.795 3.858 0.9310 -0.8390 -0.3109 34362TIP3 H159660 10.604 5.813 3.932 -0.4254 0.0542 0.6037 34362TIP3 H259661 10.562 5.704 3.835 1.3735 -1.1409 1.1270 34363TIP3 OH259662 3.521 8.090 3.426 0.1328 -0.7107 -0.1537 34363TIP3 H159663 3.474 8.026 3.374 -0.4046 1.6603 -2.8332 34363TIP3 H259664 3.611 8.059 3.428 -0.3445 -2.1761 -0.2002 34364TIP3 OH259665 8.132 3.207 2.204 0.2944 -1.3909 0.0089 34364TIP3 H159666 8.162 3.224 2.293 0.9007 -1.4291 -0.1818 34364TIP3 H259667 8.199 3.150 2.167 0.9630 0.0082 -1.0239 34365TIP3 OH259668 1.321 0.892 13.147 -0.5701 0.3173 0.1481 34365TIP3 H159669 1.408 0.854 13.153 -0.4712 0.4130 -0.5765 34365TIP3 H259670 1.319 0.934 13.061 -0.8618 1.4876 0.7030 34366TIP3 OH259671 0.344 2.579 9.526 -0.1592 0.2039 0.2056 34366TIP3 H159672 0.278 2.521 9.489 0.0141 0.1428 -0.0086 34366TIP3 H259673 0.300 2.620 9.601 0.6362 -2.4511 2.2820 34367TIP3 OH259674 6.885 2.303 1.431 -0.3844 -0.3932 -0.2003 34367TIP3 H159675 6.972 2.314 1.469 -1.2491 -0.1490 1.7943 34367TIP3 H259676 6.875 2.377 1.372 0.6517 -0.2864 -0.2623 34368TIP3 OH259677 6.861 8.631 0.808 -0.1560 -0.3023 -0.0383 34368TIP3 H159678 6.841 8.537 0.808 2.6559 -1.0349 2.1307 34368TIP3 H259679 6.866 8.654 0.901 -3.1133 2.6888 -0.4228 34369TIP3 OH259680 1.294 3.972 2.922 -0.2342 0.0122 0.4086 34369TIP3 H159681 1.273 4.022 2.843 1.9054 -1.8937 -1.5268 34369TIP3 H259682 1.283 4.034 2.994 -0.1035 2.4993 -1.5851 34370TIP3 OH259683 6.869 3.865 3.504 -0.1893 0.2683 -0.1677 34370TIP3 H159684 6.899 3.776 3.523 -0.7076 0.6999 3.4044 34370TIP3 H259685 6.784 3.871 3.547 0.3352 2.7645 0.7031 34371TIP3 OH259686 3.375 10.619 12.447 -0.3463 -0.5328 -0.2353 34371TIP3 H159687 3.438 10.677 12.403 0.3830 -1.3746 -0.3275 34371TIP3 H259688 3.341 10.672 12.519 1.0852 -0.3283 0.3192 34372TIP3 OH259689 8.408 0.054 1.971 -0.1370 0.4168 -0.1620 34372TIP3 H159690 8.338 0.025 2.030 -0.2444 1.0073 0.0084 34372TIP3 H259691 8.486 0.059 2.027 1.1082 -4.1177 -1.0882 34373TIP3 OH259692 0.425 10.904 1.548 -0.4664 -0.0702 -0.3082 34373TIP3 H159693 0.477 10.831 1.514 -0.4366 0.1688 -0.7950 34373TIP3 H259694 0.443 10.905 1.642 0.7756 0.3034 -0.5368 34374TIP3 OH259695 4.616 5.648 3.244 -0.2201 -0.2286 0.1409 34374TIP3 H159696 4.633 5.568 3.294 -1.1132 -0.1498 0.5897 34374TIP3 H259697 4.523 5.666 3.259 -0.2454 0.3823 -0.7055 34375TIP3 OH259698 3.228 1.560 3.101 0.3579 -0.4447 -0.3506 34375TIP3 H159699 3.311 1.517 3.080 -0.7511 -2.1224 -1.4687 34375TIP3 H259700 3.249 1.615 3.177 2.0610 -2.2109 0.5454 34376TIP3 OH259701 5.566 3.291 1.183 0.0386 -0.6631 -0.2770 34376TIP3 H159702 5.479 3.297 1.221 0.1578 0.8337 -0.2077 34376TIP3 H259703 5.556 3.323 1.094 0.8817 1.5814 0.3746 34377TIP3 OH259704 3.658 2.869 13.170 -0.2670 0.3042 -0.1537 34377TIP3 H159705 3.703 2.850 13.252 -0.7389 0.7206 0.2027 34377TIP3 H259706 3.566 2.883 13.195 -0.3171 0.9473 -0.6843 34378TIP3 OH259707 2.653 4.635 3.642 -0.6891 -0.0853 -0.1614 34378TIP3 H159708 2.559 4.651 3.634 -1.1705 -1.8418 1.3425 34378TIP3 H259709 2.670 4.639 3.736 -0.1738 -4.0611 0.0740 34379TIP3 OH259710 7.857 0.262 2.729 0.7803 0.5932 0.7688 34379TIP3 H159711 7.812 0.274 2.812 -0.8390 -1.6267 0.3110 34379TIP3 H259712 7.831 0.174 2.700 1.5972 1.1304 -1.8911 34380TIP3 OH259713 4.953 7.895 1.278 0.0025 0.3347 1.0096 34380TIP3 H159714 4.981 7.962 1.340 2.2759 -0.0539 0.4938 34380TIP3 H259715 4.989 7.922 1.194 3.4319 -2.6880 1.2156 34381TIP3 OH259716 6.562 0.156 11.878 -0.7768 0.0362 -0.0282 34381TIP3 H159717 6.632 0.107 11.834 -0.8234 -0.3463 0.3172 34381TIP3 H259718 6.517 0.091 11.931 -0.5514 0.5325 0.7999 34382TIP3 OH259719 3.701 1.619 4.870 -0.0676 0.3395 -0.5462 34382TIP3 H159720 3.763 1.578 4.810 -0.3497 1.2937 -1.5229 34382TIP3 H259721 3.752 1.686 4.915 0.4510 -1.1521 1.2127 34383TIP3 OH259722 2.493 0.740 9.702 -0.0605 -0.1507 0.0872 34383TIP3 H159723 2.501 0.654 9.745 1.1052 0.6197 1.5023 34383TIP3 H259724 2.399 0.750 9.687 -0.2988 -1.3389 0.6233 34384TIP3 OH259725 3.271 0.573 12.917 -0.3022 -0.1065 -0.1328 34384TIP3 H159726 3.288 0.628 12.993 -1.1670 -0.2177 0.1567 34384TIP3 H259727 3.252 0.635 12.846 2.6557 0.0862 -0.8765 34385TIP3 OH259728 4.064 2.231 2.582 -0.0924 0.6158 0.1675 34385TIP3 H159729 4.069 2.209 2.488 0.8447 0.5802 0.2168 34385TIP3 H259730 4.103 2.318 2.588 1.5014 -0.0924 0.7436 34386TIP3 OH259731 8.586 3.475 12.430 -0.7274 -0.1851 0.7167 34386TIP3 H159732 8.635 3.554 12.407 1.4656 -1.4877 0.6281 34386TIP3 H259733 8.529 3.502 12.502 0.1516 1.4174 0.8425 34387TIP3 OH259734 3.930 0.172 4.343 -0.0879 -0.1823 0.6671 34387TIP3 H159735 3.850 0.162 4.394 0.6260 -0.5868 1.7475 34387TIP3 H259736 3.969 0.084 4.342 0.9602 0.2611 1.2224 34388TIP3 OH259737 3.900 2.483 2.249 0.1130 -0.2196 0.2048 34388TIP3 H159738 3.805 2.494 2.255 -0.0765 -1.2423 -0.5648 34388TIP3 H259739 3.918 2.477 2.155 0.9362 -0.0375 0.3434 34389TIP3 OH259740 10.488 5.095 0.991 0.4834 -0.1824 0.1758 34389TIP3 H159741 10.490 5.021 1.051 -2.7684 -0.3080 0.3005 34389TIP3 H259742 10.499 5.056 0.904 -0.0800 -0.6820 0.3230 34390TIP3 OH259743 0.170 3.100 1.316 -0.1157 0.1454 0.5062 34390TIP3 H159744 0.094 3.141 1.359 0.5618 0.9068 1.0049 34390TIP3 H259745 0.234 3.089 1.386 1.1969 1.8415 -0.3619 34391TIP3 OH259746 3.575 11.263 4.544 0.0329 -0.0697 0.4844 34391TIP3 H159747 3.581 11.313 4.463 -0.9993 0.6923 0.8641 34391TIP3 H259748 3.619 11.180 4.524 -2.2795 -0.9147 -1.6531 34392TIP3 OH259749 1.934 2.671 4.684 -0.4107 0.7877 0.1329 34392TIP3 H159750 2.003 2.668 4.750 0.4182 1.9141 -0.6471 34392TIP3 H259751 1.981 2.671 4.601 -1.4401 -1.4802 -0.5400 34393TIP3 OH259752 9.374 0.398 4.344 -0.6502 0.7715 -1.1346 34393TIP3 H159753 9.298 0.453 4.326 -0.1054 2.0266 0.2786 34393TIP3 H259754 9.347 0.344 4.418 0.0635 1.7078 -0.1846 34394TIP3 OH259755 8.119 1.926 1.996 -0.3541 -0.4398 -0.7834 34394TIP3 H159756 8.127 1.833 1.975 -1.4947 -0.4929 -1.0449 34394TIP3 H259757 8.029 1.948 1.972 -0.2062 0.6458 -0.3790 34395TIP3 OH259758 7.570 0.568 3.123 0.5953 -0.3307 -0.5532 34395TIP3 H159759 7.565 0.533 3.212 0.2211 1.1859 0.0520 34395TIP3 H259760 7.508 0.514 3.073 0.8010 -1.1952 0.0832 34396TIP3 OH259761 11.196 5.830 2.715 -0.4285 -0.1495 -0.3418 34396TIP3 H159762 11.272 5.861 2.764 -0.6849 0.3659 -0.2546 34396TIP3 H259763 11.176 5.902 2.654 1.6011 -1.8603 -3.2739 34397TIP3 OH259764 7.200 7.033 2.121 -0.3365 0.2916 0.0423 34397TIP3 H159765 7.169 7.024 2.031 0.0283 -1.3241 0.0446 34397TIP3 H259766 7.251 6.953 2.137 -0.8047 0.2979 1.8346 34398TIP3 OH259767 4.249 5.268 2.241 0.0323 0.2457 -0.1290 34398TIP3 H159768 4.192 5.311 2.177 -1.4941 1.1520 1.7213 34398TIP3 H259769 4.325 5.325 2.248 -0.5471 1.0033 0.0531 34399TIP3 OH259770 11.323 2.933 4.293 -0.0888 0.0459 -0.2852 34399TIP3 H159771 11.291 2.847 4.319 1.4746 -0.4060 0.3202 34399TIP3 H259772 11.285 2.993 4.357 -1.7233 -0.0620 -1.1046 34400TIP3 OH259773 4.329 4.870 11.975 -0.1045 -0.6590 0.1506 34400TIP3 H159774 4.296 4.888 11.887 0.4182 0.3078 0.1483 34400TIP3 H259775 4.270 4.802 12.008 -0.8319 -0.4267 -0.6217 34401TIP3 OH259776 1.290 2.372 13.150 0.8037 -0.0140 0.1298 34401TIP3 H159777 1.347 2.380 13.073 -0.6527 0.2465 -0.9730 34401TIP3 H259778 1.305 2.452 13.200 -1.7039 2.2969 -2.4253 34402TIP3 OH259779 1.674 8.786 10.701 -0.6122 0.2139 0.4489 34402TIP3 H159780 1.758 8.752 10.729 -0.1142 -0.1642 -1.3455 34402TIP3 H259781 1.644 8.841 10.773 1.8515 1.5302 0.5783 34403TIP3 OH259782 5.797 0.284 12.779 -0.3296 0.2924 0.0624 34403TIP3 H159783 5.722 0.342 12.792 -0.9627 -0.6438 0.6393 34403TIP3 H259784 5.783 0.246 12.692 1.0093 2.2944 -1.1253 34404TIP3 OH259785 10.582 9.943 9.540 0.6783 -0.1473 0.1319 34404TIP3 H159786 10.667 9.899 9.530 0.0544 -0.9894 -1.7983 34404TIP3 H259787 10.520 9.872 9.554 -0.2123 0.1450 -2.0851 34405TIP3 OH259788 6.685 10.531 2.584 -0.0352 -0.1801 -0.3791 34405TIP3 H159789 6.774 10.496 2.587 -0.2431 -0.7074 -0.2021 34405TIP3 H259790 6.663 10.536 2.491 0.2475 0.1338 -0.4297 34406TIP3 OH259791 4.478 5.294 3.335 0.2054 0.1339 -0.3742 34406TIP3 H159792 4.490 5.203 3.310 -0.4696 -0.3879 1.0885 34406TIP3 H259793 4.412 5.327 3.275 0.2027 -0.4425 -0.6931 34407TIP3 OH259794 7.930 8.701 3.014 -0.4641 0.0743 0.2773 34407TIP3 H159795 7.918 8.780 3.068 -2.8031 0.5156 -0.7709 34407TIP3 H259796 8.024 8.701 2.994 0.3721 0.3758 3.4995 34408TIP3 OH259797 1.597 2.514 3.662 -0.6593 -0.2558 -0.0933 34408TIP3 H159798 1.596 2.609 3.672 2.0143 -0.1342 -0.1534 34408TIP3 H259799 1.528 2.483 3.720 -0.8589 1.6697 0.7717 34409TIP3 OH259800 4.261 0.866 4.207 0.3059 0.1711 0.7565 34409TIP3 H159801 4.266 0.834 4.117 1.8725 0.0122 0.8708 34409TIP3 H259802 4.211 0.798 4.253 -0.8561 0.4424 -0.0396 34410TIP3 OH259803 8.724 1.605 2.499 0.3408 -0.2160 0.7875 34410TIP3 H159804 8.639 1.636 2.468 -0.2669 -1.3559 1.2497 34410TIP3 H259805 8.717 1.509 2.497 2.0422 -0.3793 -0.3249 34411TIP3 OH259806 7.440 1.936 1.562 -0.4960 -0.3336 -0.3857 34411TIP3 H159807 7.387 1.979 1.495 -1.5351 -1.8056 -0.5661 34411TIP3 H259808 7.390 1.948 1.643 0.8281 1.5723 0.2163 34412TIP3 OH259809 7.070 1.545 11.119 0.3701 -0.2190 -0.5167 34412TIP3 H159810 7.122 1.497 11.055 1.7502 0.5165 0.0213 34412TIP3 H259811 6.998 1.583 11.067 1.6838 0.7085 -1.7502 34413TIP3 OH259812 3.425 8.984 0.554 -0.1404 0.4134 -0.0425 34413TIP3 H159813 3.507 8.942 0.580 -0.6769 -1.9203 -1.7663 34413TIP3 H259814 3.363 8.912 0.546 -2.0579 1.9865 0.0952 34414TIP3 OH259815 10.383 11.532 12.774 -0.2719 0.0872 -0.0403 34414TIP3 H159816 10.418 11.619 12.793 0.5453 -0.0819 -0.7011 34414TIP3 H259817 10.289 11.546 12.762 0.0004 1.0750 -1.2532 34415TIP3 OH259818 7.788 0.783 1.938 -0.4795 0.1827 -0.5908 34415TIP3 H159819 7.753 0.794 1.850 -1.8059 -0.5301 -0.1810 34415TIP3 H259820 7.754 0.858 1.987 1.6153 1.5127 -1.0314 34416TIP3 OH259821 3.374 10.065 2.238 -0.8793 0.3279 0.0797 34416TIP3 H159822 3.465 10.064 2.268 -0.8145 -1.9045 -0.0076 34416TIP3 H259823 3.379 10.094 2.147 -0.2619 0.2886 0.0920 34417TIP3 OH259824 2.568 1.506 8.840 -0.3820 0.0997 0.1649 34417TIP3 H159825 2.588 1.597 8.817 -0.7144 0.4616 1.2592 34417TIP3 H259826 2.523 1.511 8.924 -0.9380 -1.0433 -0.0394 34418TIP3 OH259827 5.852 10.390 8.344 -0.4193 0.1555 -0.6626 34418TIP3 H159828 5.759 10.368 8.355 -0.7655 2.0197 0.6782 34418TIP3 H259829 5.898 10.329 8.403 -0.9066 0.0120 -0.4264 34419TIP3 OH259830 7.791 7.234 3.163 0.0604 0.4662 0.1455 34419TIP3 H159831 7.792 7.314 3.217 1.8777 -0.0492 0.9447 34419TIP3 H259832 7.765 7.265 3.076 2.0044 2.1872 0.1065 34420TIP3 OH259833 6.560 11.584 3.406 -0.1325 0.3863 0.1367 34420TIP3 H159834 6.574 11.633 3.488 -1.7953 -0.7831 1.1955 34420TIP3 H259835 6.469 11.603 3.383 -0.0755 -0.3393 -0.7287 34421TIP3 OH259836 0.549 9.909 0.379 0.7240 0.2301 -0.2202 34421TIP3 H159837 0.586 9.835 0.331 1.4659 1.6925 -2.0138 34421TIP3 H259838 0.624 9.967 0.394 -0.2250 1.6851 -0.9306 34422TIP3 OH259839 11.159 2.633 4.715 0.1444 -0.9101 -0.0812 34422TIP3 H159840 11.248 2.627 4.749 0.0302 0.1518 0.4299 34422TIP3 H259841 11.127 2.717 4.747 -1.1346 -1.3976 -0.0545 34423TIP3 OH259842 1.836 4.628 2.726 -0.0045 -0.0072 0.2709 34423TIP3 H159843 1.895 4.702 2.737 0.0991 -0.3200 2.3737 34423TIP3 H259844 1.820 4.623 2.632 1.9456 1.1255 -0.1700 34424TIP3 OH259845 4.619 5.709 2.548 -0.9896 0.2572 -0.2456 34424TIP3 H159846 4.674 5.668 2.482 -1.4341 -0.9528 0.1033 34424TIP3 H259847 4.656 5.796 2.559 0.6665 -0.4081 -0.2277 34425TIP3 OH259848 10.248 11.156 0.959 0.1273 0.1284 -0.0913 34425TIP3 H159849 10.275 11.241 0.925 0.4387 -0.4344 -1.3102 34425TIP3 H259850 10.193 11.119 0.890 -1.0839 -0.1194 0.9787 34426TIP3 OH259851 11.388 9.236 1.211 -0.0768 0.0462 0.1684 34426TIP3 H159852 11.471 9.233 1.163 -0.4601 -0.7499 -0.4720 34426TIP3 H259853 11.389 9.159 1.267 -0.8570 -0.6070 -0.6828 34427TIP3 OH259854 2.713 6.353 3.555 -0.6138 -0.1598 -0.6183 34427TIP3 H159855 2.642 6.314 3.504 -1.0759 -1.9704 1.2309 34427TIP3 H259856 2.711 6.305 3.638 2.1103 0.4462 -0.0947 34428TIP3 OH259857 2.289 7.319 3.191 0.2306 -0.3769 -0.3473 34428TIP3 H159858 2.326 7.407 3.184 -0.4931 0.0213 0.6035 34428TIP3 H259859 2.353 7.270 3.242 1.1512 -0.7286 -1.7850 34429TIP3 OH259860 11.243 2.690 4.315 -0.5071 0.4152 0.2410 34429TIP3 H159861 11.211 2.644 4.392 2.6511 -1.0905 0.8304 34429TIP3 H259862 11.242 2.624 4.245 -0.7184 0.9513 -0.2707 34430TIP3 OH259863 0.159 10.854 3.149 0.4699 -0.1084 0.5702 34430TIP3 H159864 0.084 10.855 3.089 -0.6737 0.1326 1.9750 34430TIP3 H259865 0.176 10.761 3.163 1.7936 -0.2162 -1.3454 34431TIP3 OH259866 0.112 8.524 3.248 -0.0724 0.0247 0.1657 34431TIP3 H159867 0.191 8.471 3.260 -0.8608 -0.8708 1.7723 34431TIP3 H259868 0.137 8.592 3.186 1.7952 -0.5718 0.2255 34432TIP3 OH259869 6.628 5.273 2.158 0.5544 0.4371 -0.3537 34432TIP3 H159870 6.667 5.358 2.179 1.3740 0.0513 -0.2513 34432TIP3 H259871 6.693 5.230 2.102 -0.1946 0.1824 -1.0430 34433TIP3 OH259872 3.821 10.354 2.452 -0.1308 0.1009 0.6471 34433TIP3 H159873 3.895 10.336 2.509 0.1278 -0.0117 0.2750 34433TIP3 H259874 3.848 10.431 2.402 -0.5913 0.5654 1.0887 34434TIP3 OH259875 4.616 8.503 4.143 0.3902 0.2028 0.3929 34434TIP3 H159876 4.526 8.500 4.175 0.2423 0.2181 -0.0127 34434TIP3 H259877 4.657 8.425 4.179 -0.1029 -0.4135 -0.3502 34435TIP3 OH259878 5.924 0.991 4.234 -0.2425 0.4145 0.0038 34435TIP3 H159879 5.913 1.053 4.306 -0.7902 -1.6714 1.8060 34435TIP3 H259880 5.900 1.041 4.156 -0.4434 2.5221 1.3392 34436TIP3 OH259881 8.637 1.281 1.656 -0.6901 -0.6878 -0.3023 34436TIP3 H159882 8.696 1.234 1.598 -0.1940 -1.8372 1.0775 34436TIP3 H259883 8.654 1.374 1.638 0.6677 -1.0106 -0.7943 34437TIP3 OH259884 6.302 1.561 1.170 -0.0358 -0.0238 0.5734 34437TIP3 H159885 6.373 1.625 1.181 0.6885 -0.4208 -1.3922 34437TIP3 H259886 6.338 1.479 1.202 -0.8506 0.4130 2.7822 34438TIP3 OH259887 6.805 1.140 3.462 -0.3689 0.1403 -0.4295 34438TIP3 H159888 6.727 1.186 3.493 -1.4707 -0.2954 -2.3688 34438TIP3 H259889 6.774 1.052 3.441 1.4928 -1.3148 2.3424 34439TIP3 OH259890 8.549 5.684 1.652 0.0473 -0.1925 0.2202 34439TIP3 H159891 8.475 5.730 1.613 0.6664 2.6625 2.0713 34439TIP3 H259892 8.521 5.665 1.742 1.1652 0.0022 0.6312 34440TIP3 OH259893 9.761 3.497 0.365 0.6711 0.0569 -0.1333 34440TIP3 H159894 9.791 3.414 0.400 0.2661 0.8017 2.1288 34440TIP3 H259895 9.841 3.550 0.359 0.4819 0.6946 2.0342 34441TIP3 OH259896 11.380 8.269 1.546 0.2142 0.0863 0.4930 34441TIP3 H159897 11.383 8.357 1.507 -0.1162 -0.4066 -0.6791 34441TIP3 H259898 11.435 8.216 1.489 -0.4384 -0.6984 0.5826 34442TIP3 OH259899 4.390 1.760 1.006 0.1110 -0.6423 0.0985 34442TIP3 H159900 4.362 1.830 1.065 -1.0574 -0.2275 -0.8879 34442TIP3 H259901 4.454 1.710 1.056 0.6471 0.8664 0.9834 34443TIP3 OH259902 0.417 3.755 12.204 0.0583 -0.8790 0.2965 34443TIP3 H159903 0.449 3.791 12.287 1.7020 2.1731 -1.4656 34443TIP3 H259904 0.328 3.788 12.196 0.0135 -0.8990 0.7275 34444TIP3 OH259905 6.398 10.478 3.715 -0.4854 -0.4574 0.5832 34444TIP3 H159906 6.317 10.505 3.757 -0.1640 0.0747 0.8602 34444TIP3 H259907 6.460 10.549 3.733 -0.7011 0.4381 -1.9112 34445TIP3 OH259908 9.236 7.556 2.754 0.3181 -0.5662 -0.8501 34445TIP3 H159909 9.286 7.506 2.818 0.9546 2.0870 0.8773 34445TIP3 H259910 9.145 7.530 2.769 0.3369 0.6107 1.8481 34446TIP3 OH259911 7.964 6.568 1.171 -0.2092 -0.3032 0.1155 34446TIP3 H159912 7.929 6.522 1.095 0.2384 -0.7830 0.1947 34446TIP3 H259913 7.955 6.661 1.150 1.7805 -0.3952 -1.4299 34447TIP3 OH259914 1.464 10.327 2.270 0.0526 0.1728 -0.4564 34447TIP3 H159915 1.427 10.253 2.319 -0.3032 0.4307 -0.3235 34447TIP3 H259916 1.542 10.292 2.228 -0.0096 -0.2296 -0.2434 34448TIP3 OH259917 1.479 7.742 3.020 0.6501 -0.4421 -0.0794 34448TIP3 H159918 1.494 7.833 3.047 -1.8165 0.2453 -0.7733 34448TIP3 H259919 1.482 7.693 3.101 2.0846 0.1951 0.3058 34449TIP3 OH259920 10.824 1.661 2.727 0.1647 -0.2584 -0.0263 34449TIP3 H159921 10.850 1.753 2.719 1.4049 -0.6259 -0.6044 34449TIP3 H259922 10.770 1.657 2.805 -1.5410 1.3015 -1.0424 34450TIP3 OH259923 7.107 3.282 0.073 0.1956 0.6994 -0.2955 34450TIP3 H159924 7.120 3.240 -0.011 -0.4197 0.8233 -0.4570 34450TIP3 H259925 7.159 3.362 0.068 1.5602 -0.1361 0.1029 34451TIP3 OH259926 7.766 11.659 2.635 -0.2893 0.5560 -0.1438 34451TIP3 H159927 7.764 11.572 2.675 -2.7300 1.2139 1.3275 34451TIP3 H259928 7.812 11.646 2.552 2.8246 -1.3458 1.6789 34452TIP3 OH259929 2.833 6.577 4.392 0.4259 0.0432 0.0422 34452TIP3 H159930 2.847 6.558 4.299 0.9626 0.2999 0.0687 34452TIP3 H259931 2.920 6.571 4.431 0.4883 1.6800 0.2057 34453TIP3 OH259932 6.114 10.026 0.563 0.3469 0.2113 0.1453 34453TIP3 H159933 6.085 9.937 0.543 1.5586 -0.0072 -0.7467 34453TIP3 H259934 6.098 10.075 0.482 -0.9511 1.0049 0.8441 34454TIP3 OH259935 1.307 9.528 4.108 -0.3099 -0.2533 0.4317 34454TIP3 H159936 1.356 9.491 4.035 -2.1234 -2.5314 0.2223 34454TIP3 H259937 1.353 9.498 4.186 0.1191 -0.1160 0.2314 34455TIP3 OH259938 5.524 5.622 1.573 0.0700 -0.2260 0.2088 34455TIP3 H159939 5.579 5.548 1.547 -0.2389 -0.3296 -0.1562 34455TIP3 H259940 5.559 5.697 1.524 -0.3511 -0.3695 -0.3204 34456TIP3 OH259941 9.459 4.643 2.789 -0.4438 0.3802 -0.3378 34456TIP3 H159942 9.394 4.627 2.721 -0.5795 -1.6084 0.2115 34456TIP3 H259943 9.449 4.570 2.850 0.5125 1.4443 1.1723 34457TIP3 OH259944 7.733 0.021 12.622 0.1231 -0.3245 0.1658 34457TIP3 H159945 7.670 -0.004 12.553 -0.1041 -2.9432 1.2121 34457TIP3 H259946 7.714 0.113 12.639 0.1937 0.4724 -3.2293 34458TIP3 OH259947 8.535 9.752 1.113 0.0427 0.1885 0.5230 34458TIP3 H159948 8.462 9.730 1.055 1.0843 -2.0392 -0.0545 34458TIP3 H259949 8.521 9.844 1.136 -0.7374 1.0013 -2.7573 34459TIP3 OH259950 1.339 11.073 13.348 0.3066 -0.4827 0.4596 34459TIP3 H159951 1.381 11.094 13.432 0.4646 0.0318 0.2553 34459TIP3 H259952 1.272 11.141 13.338 0.3617 -0.4819 0.1118 34460TIP3 OH259953 9.762 10.318 4.688 1.1182 -0.0047 0.4747 34460TIP3 H159954 9.843 10.344 4.730 0.4896 0.9415 1.1429 34460TIP3 H259955 9.714 10.269 4.755 0.2374 1.2576 0.8047 34461TIP3 OH259956 2.358 11.063 4.683 0.2311 -0.4426 0.5600 34461TIP3 H159957 2.353 10.991 4.746 -2.0799 -0.3102 0.5961 34461TIP3 H259958 2.269 11.073 4.650 0.8801 1.1705 -0.8593 34462TIP3 OH259959 5.860 7.404 3.054 0.0239 -0.1710 -0.2941 34462TIP3 H159960 5.947 7.390 3.017 -0.4925 -0.2430 -1.4999 34462TIP3 H259961 5.805 7.338 3.012 -0.5897 -0.2563 0.6072 34463TIP3 OH259962 8.598 2.310 0.400 -0.7091 0.1119 -0.2333 34463TIP3 H159963 8.515 2.263 0.388 -1.3559 1.6453 -2.4184 34463TIP3 H259964 8.617 2.347 0.314 1.6450 0.8281 0.5208 34464TIP3 OH259965 3.571 6.434 4.407 -0.2069 -0.2668 0.3274 34464TIP3 H159966 3.631 6.419 4.333 0.7037 0.1517 0.9633 34464TIP3 H259967 3.624 6.479 4.472 -1.7512 1.9436 0.1437 34465TIP3 OH259968 11.473 1.391 4.157 0.3370 0.4278 0.4456 34465TIP3 H159969 11.537 1.366 4.091 1.0088 0.7833 0.9417 34465TIP3 H259970 11.526 1.415 4.233 -0.4031 0.4387 0.9661 34466TIP3 OH259971 5.597 5.195 4.169 -0.7551 -0.1688 0.3939 34466TIP3 H159972 5.592 5.105 4.200 0.6676 -1.4428 -2.6661 34466TIP3 H259973 5.549 5.195 4.086 0.6964 1.4347 -0.5138 34467TIP3 OH259974 10.903 2.678 11.312 -0.4588 -0.8391 0.1053 34467TIP3 H159975 10.994 2.648 11.308 -0.5671 -1.2863 0.7853 34467TIP3 H259976 10.881 2.674 11.405 -0.5533 1.1716 0.2250 34468TIP3 OH259977 10.709 8.274 2.925 0.1016 0.3786 -0.0813 34468TIP3 H159978 10.704 8.339 2.856 0.2519 -0.6463 -1.0893 34468TIP3 H259979 10.624 8.229 2.922 -0.5735 1.4450 1.5731 34469TIP3 OH259980 10.804 10.169 12.915 -0.0828 0.0463 0.3044 34469TIP3 H159981 10.765 10.245 12.872 0.5988 0.2689 0.0572 34469TIP3 H259982 10.898 10.187 12.913 0.0177 -0.3749 1.0685 34470TIP3 OH259983 5.299 4.194 3.527 0.1468 -0.0380 0.0099 34470TIP3 H159984 5.389 4.226 3.513 1.2674 -1.6754 2.7810 34470TIP3 H259985 5.281 4.141 3.449 1.6512 0.1923 -0.5355 34471TIP3 OH259986 4.515 5.097 3.961 -0.5863 0.4211 -0.0535 34471TIP3 H159987 4.525 5.079 3.867 -0.4798 0.1228 0.0138 34471TIP3 H259988 4.527 5.012 4.003 0.9564 0.8057 0.3542 34472TIP3 OH259989 3.197 4.849 0.773 0.1488 -0.1985 -0.3361 34472TIP3 H159990 3.190 4.908 0.848 1.6247 -1.2960 0.7046 34472TIP3 H259991 3.141 4.889 0.706 -1.7674 0.4466 1.5458 34473TIP3 OH259992 11.145 4.352 1.608 -0.0822 0.3082 0.3330 34473TIP3 H159993 11.166 4.444 1.620 2.0411 0.2039 -1.9205 34473TIP3 H259994 11.094 4.349 1.527 -0.1144 -0.5036 0.3763 34474TIP3 OH259995 9.426 5.729 3.577 0.0534 0.3652 -0.2822 34474TIP3 H159996 9.508 5.778 3.570 0.2861 0.3489 1.7764 34474TIP3 H259997 9.382 5.745 3.493 1.0361 2.4024 -0.4858 34475TIP3 OH259998 11.288 3.088 4.863 0.1881 -0.2542 -0.5417 34475TIP3 H159999 11.348 3.013 4.861 0.8152 0.2262 -0.3156 34475TIP3 H260000 11.343 3.161 4.894 -0.6920 0.0438 0.3448 34476TIP3 OH260001 11.297 3.164 1.610 -0.2596 -0.3203 -0.5156 34476TIP3 H160002 11.292 3.076 1.572 -1.6444 -0.4697 -0.0407 34476TIP3 H260003 11.206 3.187 1.630 0.3806 -0.6878 3.5996 34477TIP3 OH260004 3.129 10.215 0.196 0.0035 -0.2089 -0.1978 34477TIP3 H160005 3.198 10.267 0.239 -0.2978 -0.4657 0.6057 34477TIP3 H260006 3.130 10.131 0.241 -0.7458 -0.2650 -0.2693 34478TIP3 OH260007 6.461 4.784 2.937 -0.4440 -0.4243 0.3289 34478TIP3 H160008 6.476 4.762 3.029 -1.9687 -0.3291 0.6260 34478TIP3 H260009 6.548 4.780 2.897 0.2451 -0.4563 1.7676 34479TIP3 OH260010 2.840 8.804 10.848 0.1111 -0.2056 0.3708 34479TIP3 H160011 2.789 8.840 10.920 2.0584 -0.9741 2.2671 34479TIP3 H260012 2.789 8.729 10.817 -1.3907 0.9330 0.0066 34480TIP3 OH260013 6.141 1.341 0.413 0.3816 0.3731 0.1078 34480TIP3 H160014 6.216 1.339 0.474 -1.0873 -1.4333 2.0123 34480TIP3 H260015 6.064 1.345 0.470 -1.0525 -0.4613 -1.6723 34481TIP3 OH260016 9.859 4.572 10.765 0.1384 -0.1992 -0.3043 34481TIP3 H160017 9.910 4.504 10.808 -0.8117 -1.2167 -0.7163 34481TIP3 H260018 9.794 4.598 10.830 0.1102 -0.1518 -0.3510 34482TIP3 OH260019 3.179 7.551 1.641 -0.5971 -0.0615 0.1037 34482TIP3 H160020 3.120 7.486 1.680 0.1345 0.1550 1.6463 34482TIP3 H260021 3.262 7.505 1.630 0.0043 0.6228 1.4478 34483TIP3 OH260022 6.106 11.309 0.252 -0.2480 -1.0693 -0.5654 34483TIP3 H160023 6.024 11.279 0.291 0.0501 -0.1443 0.8462 34483TIP3 H260024 6.174 11.274 0.309 0.1081 2.5775 1.5551 34484TIP3 OH260025 10.943 11.273 4.316 -0.0269 -0.3256 0.0961 34484TIP3 H160026 10.868 11.323 4.348 -0.1028 -0.7156 0.5307 34484TIP3 H260027 10.917 11.181 4.326 0.4014 -0.4604 -0.0116 34485TIP3 OH260028 1.184 2.457 0.382 0.2315 0.2904 -0.3850 34485TIP3 H160029 1.225 2.447 0.468 0.5553 1.6013 -0.3623 34485TIP3 H260030 1.194 2.372 0.340 1.8521 0.2052 0.1102 34486TIP3 OH260031 9.770 5.718 2.097 -0.2321 -0.0665 0.3409 34486TIP3 H160032 9.696 5.759 2.142 -0.8351 -2.2385 1.4700 34486TIP3 H260033 9.834 5.789 2.086 -0.9098 1.0122 2.7833 34487TIP3 OH260034 5.646 8.717 5.276 -0.1876 -0.8042 -0.1693 34487TIP3 H160035 5.647 8.635 5.325 -2.1376 -0.0032 1.3773 34487TIP3 H260036 5.558 8.721 5.237 0.8132 -0.7029 -2.5463 34488TIP3 OH260037 7.857 1.633 11.987 0.1689 -0.4689 0.1270 34488TIP3 H160038 7.949 1.618 11.965 0.5614 -1.2959 2.0449 34488TIP3 H260039 7.857 1.717 12.033 -0.3230 0.3042 -1.2288 34489TIP3 OH260040 2.210 1.809 0.860 -0.5998 -0.0421 0.2016 34489TIP3 H160041 2.265 1.748 0.811 0.2905 1.2274 -0.4315 34489TIP3 H260042 2.124 1.804 0.818 -0.2476 -0.0605 -0.5220 34490TIP3 OH260043 9.107 8.303 1.487 0.0043 0.5677 -0.8191 34490TIP3 H160044 9.032 8.314 1.545 1.9210 0.6387 1.8198 34490TIP3 H260045 9.082 8.230 1.429 -1.1913 -1.1452 1.6667 34491TIP3 OH260046 8.442 0.255 3.632 0.6857 -0.2183 0.4444 34491TIP3 H160047 8.423 0.345 3.658 -0.7879 -0.0359 -1.1113 34491TIP3 H260048 8.482 0.262 3.545 3.1381 -0.9581 1.4188 34492TIP3 OH260049 1.263 3.484 11.690 -0.2050 -0.3140 0.4032 34492TIP3 H160050 1.322 3.414 11.662 -0.0010 -0.3662 0.9478 34492TIP3 H260051 1.295 3.562 11.645 -0.5786 -0.6177 -0.3917 34493TIP3 OH260052 3.793 8.109 3.463 0.5194 0.2680 -0.6768 34493TIP3 H160053 3.782 8.191 3.511 -0.5985 -0.1529 -0.1896 34493TIP3 H260054 3.865 8.064 3.509 -0.4948 -0.1002 0.6056 34494TIP3 OH260055 3.809 10.474 11.023 -0.2332 -0.0266 -0.3475 34494TIP3 H160056 3.788 10.408 10.957 -3.8165 -2.3929 2.7461 34494TIP3 H260057 3.759 10.551 10.998 -2.3135 -1.2160 -0.0331 34495TIP3 OH260058 9.930 10.227 1.239 0.3184 0.0403 0.3644 34495TIP3 H160059 9.993 10.197 1.174 -0.0112 -1.6574 0.7821 34495TIP3 H260060 9.883 10.148 1.265 -0.7344 0.9718 1.3993 34496TIP3 OH260061 0.034 6.208 2.871 0.0420 -0.0983 0.1803 34496TIP3 H160062 0.083 6.127 2.873 -1.1152 -0.8158 0.4600 34496TIP3 H260063 -0.038 6.192 2.809 -1.1062 0.1361 1.3945 34497TIP3 OH260064 0.375 2.507 0.041 -0.1324 -0.5452 -0.8439 34497TIP3 H160065 0.391 2.419 0.075 -0.3826 -0.1097 0.4544 34497TIP3 H260066 0.310 2.544 0.100 -0.3597 0.3653 -1.6382 34498TIP3 OH260067 6.652 7.734 3.086 0.2498 0.2762 0.3844 34498TIP3 H160068 6.592 7.751 3.013 -0.4929 1.0619 1.1560 34498TIP3 H260069 6.689 7.647 3.068 0.1961 0.5230 -0.9960 34499TIP3 OH260070 9.089 5.808 -0.023 0.2950 -0.2678 0.3025 34499TIP3 H160071 9.118 5.717 -0.019 0.0432 -0.4661 -1.6738 34499TIP3 H260072 9.051 5.824 0.064 3.1585 -1.0111 1.8289 34500TIP3 OH260073 5.600 4.329 13.012 -0.0937 -0.1340 -0.1313 34500TIP3 H160074 5.664 4.327 13.083 1.1259 0.7393 -1.1505 34500TIP3 H260075 5.525 4.377 13.048 1.5390 2.6929 -0.1602 34501TIP3 OH260076 8.274 11.307 9.902 0.0091 -0.7991 0.0404 34501TIP3 H160077 8.319 11.383 9.941 0.2198 -1.2523 0.7023 34501TIP3 H260078 8.181 11.330 9.905 0.2320 0.7676 -2.6724 34502TIP3 OH260079 1.978 7.003 12.902 0.8627 0.0876 -0.3599 34502TIP3 H160080 1.939 7.070 12.845 -0.4079 -0.6128 -0.3427 34502TIP3 H260081 2.073 7.017 12.894 0.6839 0.6218 -1.8870 34503TIP3 OH260082 7.845 9.838 9.355 0.2332 -0.0075 0.4962 34503TIP3 H160083 7.769 9.779 9.359 0.1470 0.0756 0.0829 34503TIP3 H260084 7.898 9.813 9.431 -0.7278 0.6467 1.4159 34504TIP3 OH260085 9.284 1.584 4.984 -0.1955 0.2126 0.1928 34504TIP3 H160086 9.256 1.589 5.075 1.4029 -2.5742 0.9386 34504TIP3 H260087 9.377 1.605 4.985 0.1613 -1.2250 -0.5617 34505TIP3 OH260088 10.199 11.260 13.330 0.1921 -0.3222 0.4503 34505TIP3 H160089 10.189 11.177 13.282 -0.0036 0.5021 -0.9838 34505TIP3 H260090 10.140 11.321 13.287 1.1988 0.8938 0.7188 34506TIP3 OH260091 4.752 5.639 13.193 0.3299 0.1740 -0.2122 34506TIP3 H160092 4.788 5.558 13.228 -0.6326 -0.4482 -0.6178 34506TIP3 H260093 4.657 5.628 13.202 0.2105 2.0020 1.3993 34507TIP3 OH260094 9.259 10.741 1.380 -0.6284 0.3216 -0.6184 34507TIP3 H160095 9.178 10.735 1.432 -1.2980 -0.3798 -1.7042 34507TIP3 H260096 9.327 10.710 1.440 -1.0195 1.6590 0.5728 34508TIP3 OH260097 7.021 1.420 0.879 -0.0089 -0.3164 0.2227 34508TIP3 H160098 7.040 1.425 0.785 2.2096 5.5527 0.5348 34508TIP3 H260099 6.962 1.494 0.895 -1.7997 -2.1869 3.3761 34509TIP3 OH260100 5.694 8.620 1.533 -0.6110 0.5728 0.2879 34509TIP3 H160101 5.599 8.623 1.546 -0.5133 -1.2133 1.8643 34509TIP3 H260102 5.730 8.619 1.622 0.7664 -0.9038 -0.2324 34510TIP3 OH260103 1.281 4.410 9.574 0.0628 -0.1952 -0.5350 34510TIP3 H160104 1.338 4.404 9.651 1.3353 0.3505 -1.4103 34510TIP3 H260105 1.253 4.502 9.573 0.1643 -0.1672 -0.7969 34511TIP3 OH260106 7.559 9.463 4.504 -0.1353 -0.4492 -0.8308 34511TIP3 H160107 7.473 9.505 4.508 0.1968 0.1710 0.5880 34511TIP3 H260108 7.563 9.410 4.584 0.2258 -1.6456 -1.6324 34512TIP3 OH260109 5.732 5.005 3.722 0.2804 -0.1337 -0.2985 34512TIP3 H160110 5.676 4.933 3.693 0.2167 -0.2794 0.1732 34512TIP3 H260111 5.808 5.001 3.664 0.2359 -0.5218 -0.3303 34513TIP3 OH260112 10.204 1.500 4.692 0.4118 0.0192 0.0154 34513TIP3 H160113 10.182 1.581 4.739 1.0921 0.8312 -1.0241 34513TIP3 H260114 10.161 1.431 4.743 1.5311 0.7832 2.1293 34514TIP3 OH260115 7.788 8.094 13.512 0.2858 0.4548 -0.1658 34514TIP3 H160116 7.745 8.177 13.530 -0.9510 -0.5040 1.5525 34514TIP3 H260117 7.881 8.117 13.503 0.0097 1.9669 0.5665 34515TIP3 OH260118 9.647 1.880 3.584 -0.4179 -0.1544 -0.2564 34515TIP3 H160119 9.560 1.857 3.551 -0.7978 1.9635 -0.8663 34515TIP3 H260120 9.658 1.972 3.561 2.1005 -0.4218 -0.3822 34516TIP3 OH260121 11.295 4.463 8.638 -0.3339 -0.2785 0.1113 34516TIP3 H160122 11.225 4.419 8.687 -0.5833 -1.1835 -1.0133 34516TIP3 H260123 11.266 4.554 8.632 -0.4813 -0.2226 1.2811 34517TIP3 OH260124 1.423 10.203 13.212 0.1262 0.2366 -0.0505 34517TIP3 H160125 1.414 10.216 13.118 -2.4472 0.0377 0.1000 34517TIP3 H260126 1.356 10.138 13.234 0.4714 0.5038 1.9705 34518TIP3 OH260127 5.895 10.653 1.012 0.0703 -0.6174 -0.5497 34518TIP3 H160128 5.807 10.677 1.041 -0.3063 0.4559 -2.3844 34518TIP3 H260129 5.907 10.563 1.042 -1.4404 -0.6021 0.1865 34519TIP3 OH260130 6.576 11.660 12.610 0.3399 -0.7503 0.1856 34519TIP3 H160131 6.507 11.602 12.578 0.3956 -1.1490 0.7764 34519TIP3 H260132 6.641 11.601 12.649 -0.4560 -0.2117 2.4389 34520TIP3 OH260133 4.971 5.791 4.836 0.4003 -0.1078 0.2111 34520TIP3 H160134 5.024 5.721 4.797 -0.3828 -0.7226 0.2174 34520TIP3 H260135 4.922 5.827 4.762 -0.0235 -0.3139 0.3887 34521TIP3 OH260136 1.356 1.783 5.042 0.1133 0.9356 0.3804 34521TIP3 H160137 1.346 1.689 5.026 -0.1797 1.0594 -0.1728 34521TIP3 H260138 1.304 1.799 5.121 1.7414 0.2860 1.6439 34522TIP3 OH260139 9.650 3.376 8.709 -0.1198 0.0750 -0.4623 34522TIP3 H160140 9.746 3.380 8.704 0.1380 0.3754 2.6802 34522TIP3 H260141 9.622 3.467 8.704 -0.0893 0.1228 0.1444 34523TIP3 OH260142 9.821 6.846 12.508 0.1041 0.5201 0.0746 34523TIP3 H160143 9.889 6.908 12.537 0.0697 1.3562 -1.4731 34523TIP3 H260144 9.867 6.786 12.450 -0.1556 -0.0020 0.4041 34524TIP3 OH260145 5.362 0.159 3.913 -0.3395 -0.1722 0.7588 34524TIP3 H160146 5.332 0.250 3.914 -2.3709 -0.8004 0.6745 34524TIP3 H260147 5.402 0.148 3.827 -1.7893 0.1465 0.0145 34525TIP3 OH260148 10.177 5.209 11.765 -0.6000 -0.0953 0.5669 34525TIP3 H160149 10.159 5.293 11.807 -0.5378 -1.0107 2.5087 34525TIP3 H260150 10.092 5.167 11.759 -0.3551 -0.7778 1.6342 34526TIP3 OH260151 6.466 0.535 3.795 -0.3702 -0.0645 -0.0814 34526TIP3 H160152 6.539 0.585 3.759 -1.6076 1.8754 -0.0309 34526TIP3 H260153 6.404 0.526 3.723 -1.2637 0.6955 0.5634 34527TIP3 OH260154 11.237 8.043 0.688 0.7157 -0.1691 0.7727 34527TIP3 H160155 11.160 8.097 0.704 -0.6474 -1.0272 -2.1305 34527TIP3 H260156 11.277 8.082 0.610 1.6237 -1.3438 0.6296 34528TIP3 OH260157 0.769 7.037 2.551 -0.1866 -0.1360 -0.7983 34528TIP3 H160158 0.780 6.942 2.546 -1.3051 -0.4584 1.4214 34528TIP3 H260159 0.831 7.072 2.487 1.0794 -2.3187 -0.8721 34529TIP3 OH260160 11.144 10.821 4.882 -0.4607 -0.3348 -0.5287 34529TIP3 H160161 11.226 10.870 4.890 -1.4680 1.1495 1.6447 34529TIP3 H260162 11.158 10.742 4.934 -0.5298 0.1150 0.1861 34530TIP3 OH260163 11.217 3.044 13.226 -0.0577 0.0475 -0.1253 34530TIP3 H160164 11.281 3.114 13.242 -1.3630 1.7756 -1.9177 34530TIP3 H260165 11.141 3.069 13.278 -1.0580 0.8498 -1.8707 34531TIP3 OH260166 0.385 7.666 2.583 0.0394 0.1482 0.3480 34531TIP3 H160167 0.309 7.636 2.631 -1.0133 0.4350 -1.0608 34531TIP3 H260168 0.369 7.638 2.493 1.2081 0.9224 -0.1290 34532TIP3 OH260169 4.507 2.729 4.031 -0.1286 0.2385 0.6934 34532TIP3 H160170 4.458 2.660 3.986 -0.1953 -0.1556 1.3559 34532TIP3 H260171 4.515 2.698 4.121 2.6286 -0.4512 0.3046 34533TIP3 OH260172 2.267 9.743 2.703 0.1383 -0.0557 0.3586 34533TIP3 H160173 2.330 9.674 2.680 0.1346 0.0527 0.0229 34533TIP3 H260174 2.184 9.696 2.714 0.1418 -0.1106 0.1591 34534TIP3 OH260175 3.197 9.154 3.986 -0.8059 0.3144 -0.2928 34534TIP3 H160176 3.242 9.071 3.993 0.0170 0.6918 -0.9888 34534TIP3 H260177 3.227 9.192 3.904 -0.2476 1.8224 0.5614 34535TIP3 OH260178 10.824 1.938 3.038 -0.2316 -0.2638 0.6005 34535TIP3 H160179 10.780 1.870 3.089 -1.0124 -0.9196 -0.9060 34535TIP3 H260180 10.800 1.920 2.948 3.2928 -0.7605 -0.3885 34536TIP3 OH260181 1.059 0.926 4.605 0.3686 -0.0759 -0.1015 34536TIP3 H160182 1.009 0.991 4.655 -1.7298 -2.0046 0.4317 34536TIP3 H260183 1.130 0.900 4.665 -0.1277 0.0700 0.5562 34537TIP3 OH260184 9.693 9.409 10.002 -0.5226 0.0278 -0.3786 34537TIP3 H160185 9.786 9.399 10.023 -0.4230 2.8969 1.0144 34537TIP3 H260186 9.689 9.393 9.908 1.5651 0.7199 -0.6505 34538TIP3 OH260187 9.111 0.011 3.673 -0.3868 0.6603 -0.2519 34538TIP3 H160188 9.201 0.029 3.644 -0.3779 -0.2629 -0.8424 34538TIP3 H260189 9.118 0.005 3.768 -0.0269 1.6642 -0.2031 34539TIP3 OH260190 1.153 3.423 13.530 -0.7289 -0.2665 -0.0053 34539TIP3 H160191 1.246 3.404 13.523 -0.4930 0.2266 1.4723 34539TIP3 H260192 1.110 3.349 13.487 0.3418 -0.1620 -1.3003 34540TIP3 OH260193 9.523 5.977 10.287 0.4282 0.3225 -0.5925 34540TIP3 H160194 9.470 6.053 10.313 1.1901 -0.2361 3.1389 34540TIP3 H260195 9.609 6.014 10.266 0.8825 0.5890 1.4896 34541TIP3 OH260196 5.397 2.879 3.393 -0.1168 0.2947 0.3363 34541TIP3 H160197 5.420 2.800 3.345 -0.5026 -0.0099 0.6476 34541TIP3 H260198 5.321 2.914 3.347 1.3751 1.7330 -1.1728 34542TIP3 OH260199 2.080 0.812 2.829 -0.0934 -0.5656 -0.3026 34542TIP3 H160200 2.057 0.845 2.742 -1.9355 -0.1149 0.3086 34542TIP3 H260201 2.006 0.755 2.853 -0.4023 0.5509 1.5968 34543TIP3 OH260202 10.907 5.164 1.809 0.2486 -0.3003 0.5377 34543TIP3 H160203 10.900 5.202 1.721 -0.7173 -0.3829 0.5692 34543TIP3 H260204 10.832 5.199 1.857 -0.6809 -2.1880 0.5712 34544TIP3 OH260205 4.783 0.256 13.086 -0.4129 0.5691 0.4395 34544TIP3 H160206 4.748 0.317 13.021 -0.7932 -1.1627 -1.0411 34544TIP3 H260207 4.741 0.173 13.067 0.7870 -0.4007 1.8151 34545TIP3 OH260208 5.551 7.043 3.198 -0.1144 -0.2797 0.0672 34545TIP3 H160209 5.608 7.069 3.270 -1.1279 -0.9190 1.1202 34545TIP3 H260210 5.594 6.967 3.160 1.5729 1.3446 -1.4578 34546TIP3 OH260211 9.027 0.596 1.282 -0.2970 -0.0357 0.5136 34546TIP3 H160212 9.065 0.533 1.220 -0.5399 0.5933 -0.2942 34546TIP3 H260213 8.933 0.579 1.278 -0.2850 -0.1878 0.9265 34547TIP3 OH260214 6.758 4.148 13.016 -0.3763 -0.6940 -0.3058 34547TIP3 H160215 6.820 4.116 13.082 -1.7417 1.1088 2.0247 34547TIP3 H260216 6.768 4.243 13.018 -0.8927 -0.5532 -2.3260 34548TIP3 OH260217 4.479 2.344 11.756 0.5991 -0.5349 -0.4155 34548TIP3 H160218 4.566 2.380 11.737 0.8138 -1.6981 -1.7872 34548TIP3 H260219 4.468 2.357 11.850 0.9507 2.3867 -0.6927 34549TIP3 OH260220 10.577 6.842 4.474 -0.0877 -0.1152 0.3692 34549TIP3 H160221 10.550 6.930 4.449 0.5354 0.0854 0.4099 34549TIP3 H260222 10.667 6.851 4.504 -0.1334 -0.7056 0.7104 34550TIP3 OH260223 6.665 10.660 2.904 0.4905 0.2925 0.5523 34550TIP3 H160224 6.688 10.569 2.884 1.0995 0.4467 0.5200 34550TIP3 H260225 6.580 10.655 2.948 -0.2102 -0.1681 -0.8174 34551TIP3 OH260226 7.663 8.592 3.667 -0.2234 -0.0490 -1.0676 34551TIP3 H160227 7.592 8.547 3.714 0.1810 -0.4604 -0.8435 34551TIP3 H260228 7.680 8.537 3.591 0.1718 -0.1967 -0.8736 34552TIP3 OH260229 10.999 6.076 2.499 0.5133 -0.5184 0.4695 34552TIP3 H160230 11.026 6.104 2.411 1.8994 0.2557 1.1106 34552TIP3 H260231 10.986 5.981 2.490 1.7310 -0.6391 -0.3289 34553TIP3 OH260232 9.568 0.390 2.876 -0.2933 0.1964 -1.0978 34553TIP3 H160233 9.647 0.337 2.865 -0.1683 0.2956 -0.6844 34553TIP3 H260234 9.579 0.432 2.961 -0.4029 0.8718 -1.4136 34554TIP3 OH260235 2.730 6.272 1.599 0.0842 0.0045 0.2379 34554TIP3 H160236 2.688 6.307 1.677 -0.0008 0.1498 0.1274 34554TIP3 H260237 2.659 6.260 1.536 -0.4012 -3.2085 1.2493 34555TIP3 OH260238 8.938 10.648 10.214 0.0921 0.6192 0.2834 34555TIP3 H160239 8.938 10.594 10.135 1.5465 1.6516 -0.4641 34555TIP3 H260240 8.914 10.736 10.182 -0.4393 0.8136 1.1856 34556TIP3 OH260241 8.847 0.994 3.566 0.0108 -0.4174 -0.2262 34556TIP3 H160242 8.864 1.054 3.638 1.9236 0.4817 -1.3504 34556TIP3 H260243 8.857 0.907 3.604 0.2232 0.0302 0.7585 34557TIP3 OH260244 6.658 2.304 2.146 -0.6128 -0.3334 -0.3311 34557TIP3 H160245 6.658 2.373 2.079 -1.4905 0.2432 0.2241 34557TIP3 H260246 6.615 2.230 2.104 -0.2491 -0.3231 -0.7278 34558TIP3 OH260247 1.351 11.084 4.483 0.5717 0.3460 -0.0417 34558TIP3 H160248 1.373 11.149 4.549 1.7475 -0.6311 0.5836 34558TIP3 H260249 1.256 11.085 4.478 0.5198 1.2574 0.8204 34559TIP3 OH260250 5.494 0.461 3.421 -0.4414 -0.2620 0.4417 34559TIP3 H160251 5.557 0.446 3.350 0.1295 0.3703 0.7978 34559TIP3 H260252 5.499 0.556 3.438 -2.0951 -0.0452 -0.0752 34560TIP3 OH260253 0.813 3.217 13.489 -0.1794 -0.6044 0.3170 34560TIP3 H160254 0.729 3.177 13.511 -0.2147 -1.4575 -1.2298 34560TIP3 H260255 0.877 3.168 13.541 -0.5507 -0.4538 0.9252 34561TIP3 OH260256 11.408 0.626 13.079 0.3754 -0.1660 -0.4855 34561TIP3 H160257 11.412 0.711 13.123 -0.6066 1.1617 -2.7597 34561TIP3 H260258 11.316 0.600 13.085 0.7604 -1.3469 0.6198 34562TIP3 OH260259 10.112 4.182 12.506 0.2073 0.0224 -0.0421 34562TIP3 H160260 10.092 4.114 12.569 -0.7290 0.7522 0.4869 34562TIP3 H260261 10.061 4.258 12.536 0.6843 0.7433 -0.9923 34563TIP3 OH260262 2.891 10.652 12.792 0.3468 0.1180 0.1561 34563TIP3 H160263 2.843 10.695 12.720 0.0003 -0.3688 0.0902 34563TIP3 H260264 2.938 10.580 12.750 0.1153 -0.1894 0.4201 34564TIP3 OH260265 1.126 2.517 12.729 -0.3901 -0.6842 -0.1530 34564TIP3 H160266 1.173 2.447 12.683 1.0352 -0.2781 0.6489 34564TIP3 H260267 1.103 2.579 12.660 -1.7547 -1.9402 -0.8969 34565TIP3 OH260268 3.479 11.121 10.955 0.3103 0.0516 -0.1362 34565TIP3 H160269 3.401 11.178 10.958 2.1487 2.7395 0.4299 34565TIP3 H260270 3.547 11.177 10.917 1.7814 -2.5287 -1.5882 34566TIP3 OH260271 10.288 1.083 4.946 -0.0412 -0.2787 -0.0312 34566TIP3 H160272 10.232 1.006 4.960 0.2725 -0.7247 -1.1759 34566TIP3 H260273 10.375 1.055 4.975 -0.3415 0.3768 1.6353 34567TIP3 OH260274 5.482 9.440 4.044 -0.3368 -0.6950 -0.0078 34567TIP3 H160275 5.427 9.380 3.995 -0.1306 0.6721 -2.0206 34567TIP3 H260276 5.557 9.387 4.072 -0.4513 -1.5135 -1.2095 34568TIP3 OH260277 0.648 9.960 9.938 0.3588 -0.9385 0.2733 34568TIP3 H160278 0.580 9.907 9.898 -1.6847 1.6159 0.0658 34568TIP3 H260279 0.655 10.037 9.880 -1.7627 2.3094 3.8291 34569TIP3 OH260280 2.085 11.578 3.222 -0.4594 -0.2176 -0.6128 34569TIP3 H160281 2.069 11.563 3.129 -1.8000 1.1016 -0.6325 34569TIP3 H260282 2.051 11.666 3.238 1.6877 0.4578 0.6813 34570TIP3 OH260283 0.039 0.447 3.164 -0.4504 0.1721 0.0813 34570TIP3 H160284 0.123 0.430 3.120 -1.1781 1.1114 -1.8150 34570TIP3 H260285 0.057 0.520 3.223 -0.1938 1.4555 -1.4773 34571TIP3 OH260286 3.464 2.411 3.062 0.0899 -0.1875 -0.8681 34571TIP3 H160287 3.398 2.458 3.112 2.1088 0.5015 1.3225 34571TIP3 H260288 3.417 2.378 2.985 -2.5804 0.8743 0.1969 34572TIP3 OH260289 0.451 3.219 4.072 -0.0708 -0.8489 -0.3368 34572TIP3 H160290 0.480 3.204 3.982 -0.0706 0.6760 -0.6036 34572TIP3 H260291 0.524 3.188 4.126 -0.0774 -1.7899 -0.8320 34573TIP3 OH260292 1.423 2.685 11.796 0.2181 0.3045 -0.3155 34573TIP3 H160293 1.428 2.742 11.873 1.5871 -1.7445 1.2169 34573TIP3 H260294 1.512 2.686 11.760 0.6327 -1.7872 0.5185 34574TIP3 OH260295 7.143 11.449 9.757 0.1962 0.0166 -0.5194 34574TIP3 H160296 7.054 11.420 9.739 1.2034 -3.0412 -1.2471 34574TIP3 H260297 7.179 11.470 9.671 0.0098 2.0361 -0.1537 34575TIP3 OH260298 7.384 8.424 2.715 -0.1883 -0.2129 0.1771 34575TIP3 H160299 7.445 8.391 2.782 -0.4546 2.5369 1.9368 34575TIP3 H260300 7.439 8.479 2.659 -0.7107 1.1132 0.9107 34576TIP3 OH260301 7.208 9.588 2.437 0.4324 -0.8908 -0.0543 34576TIP3 H160302 7.138 9.653 2.436 0.1034 -1.2322 0.2108 34576TIP3 H260303 7.185 9.529 2.509 2.3576 0.4923 1.8453 34577TIP3 OH260304 4.818 8.560 3.602 0.1901 0.1177 0.5359 34577TIP3 H160305 4.748 8.572 3.538 -0.4991 0.2689 1.3055 34577TIP3 H260306 4.774 8.525 3.680 1.0118 -0.0365 0.9433 34578TIP3 OH260307 1.156 8.111 12.879 0.0362 -0.3509 -0.5702 34578TIP3 H160308 1.160 8.016 12.891 2.1784 -0.1772 0.5341 34578TIP3 H260309 1.248 8.138 12.873 -0.3735 1.9369 1.7628 34579TIP3 OH260310 9.674 10.096 3.869 -0.8745 -0.1478 -0.0357 34579TIP3 H160311 9.599 10.152 3.847 -0.2439 0.9051 0.4058 34579TIP3 H260312 9.701 10.126 3.955 0.1672 -0.3927 -0.2685 34580TIP3 OH260313 8.167 1.902 3.154 -0.1175 0.3347 0.5962 34580TIP3 H160314 8.235 1.947 3.105 -0.5947 1.6112 1.0748 34580TIP3 H260315 8.103 1.876 3.087 1.0353 -1.3045 0.0821 34581TIP3 OH260316 10.601 1.738 12.035 -0.2237 0.1673 0.0379 34581TIP3 H160317 10.668 1.670 12.037 0.7097 1.0716 0.1673 34581TIP3 H260318 10.638 1.807 11.981 -0.5779 1.1446 1.0044 34582TIP3 OH260319 7.936 2.434 4.311 0.3830 -0.0969 0.1541 34582TIP3 H160320 7.921 2.465 4.400 2.1582 -0.8958 0.7795 34582TIP3 H260321 8.031 2.436 4.301 0.2594 -0.7938 -1.4355 34583TIP3 OH260322 1.045 4.152 1.487 -0.5030 -0.1740 -0.3587 34583TIP3 H160323 1.004 4.211 1.424 0.3173 0.6759 -0.1276 34583TIP3 H260324 1.115 4.204 1.527 -0.0711 -1.1493 0.2113 34584TIP3 OH260325 1.259 11.547 3.770 0.0987 -0.1800 0.0263 34584TIP3 H160326 1.184 11.546 3.711 0.0347 -0.6993 0.1128 34584TIP3 H260327 1.328 11.590 3.721 0.0659 -0.6716 -0.4529 34585TIP3 OH260328 10.992 11.516 12.853 -0.3169 -0.2501 0.0633 34585TIP3 H160329 10.996 11.577 12.926 -1.3493 -1.0426 0.8171 34585TIP3 H260330 11.034 11.562 12.780 1.6497 0.1813 1.3847 34586TIP3 OH260331 5.780 4.243 5.078 -0.2185 0.5300 -0.0454 34586TIP3 H160332 5.843 4.177 5.050 0.0825 1.0509 -0.6221 34586TIP3 H260333 5.742 4.208 5.158 0.3735 -0.0628 -0.0182 34587TIP3 OH260334 5.285 10.244 1.899 0.0054 0.1232 0.4236 34587TIP3 H160335 5.305 10.212 1.811 0.1866 -1.2908 0.9638 34587TIP3 H260336 5.302 10.338 1.894 0.5499 -0.0230 -0.8992 34588TIP3 OH260337 9.556 7.718 2.614 0.0273 0.1942 0.0202 34588TIP3 H160338 9.614 7.650 2.648 -0.6668 -0.5951 -0.3677 34588TIP3 H260339 9.476 7.672 2.589 -0.7391 1.2528 0.4452 34589TIP3 OH260340 5.239 10.912 12.523 -0.1009 0.2880 0.5590 34589TIP3 H160341 5.266 11.004 12.521 -2.4720 1.0448 0.6714 34589TIP3 H260342 5.143 10.915 12.523 -0.3887 -2.2273 -2.9779 34590TIP3 OH260343 10.825 5.093 0.740 0.7957 -0.0718 -0.6325 34590TIP3 H160344 10.811 5.143 0.660 -0.5436 -0.6997 -0.8193 34590TIP3 H260345 10.845 5.004 0.709 0.0655 -0.3665 -0.2889 34591TIP3 OH260346 1.880 8.594 1.199 0.2184 -0.1078 -0.0589 34591TIP3 H160347 1.860 8.504 1.225 -0.1850 0.1396 0.4969 34591TIP3 H260348 1.838 8.604 1.113 -0.9715 -0.0005 0.5213 34592TIP3 OH260349 7.135 9.554 1.182 0.7682 0.2208 0.3044 34592TIP3 H160350 7.104 9.471 1.217 -0.6464 1.1568 1.3626 34592TIP3 H260351 7.085 9.567 1.102 2.7428 -1.0623 -1.2488 34593TIP3 OH260352 10.562 11.066 2.377 0.2263 0.5116 0.3423 34593TIP3 H160353 10.500 11.107 2.316 0.5941 -0.2331 -0.5455 34593TIP3 H260354 10.598 11.140 2.427 0.8372 1.3153 -1.1959 34594TIP3 OH260355 10.194 2.991 4.403 -0.0859 -0.7851 -0.0636 34594TIP3 H160356 10.111 3.032 4.376 0.9666 1.4112 -0.1974 34594TIP3 H260357 10.171 2.939 4.479 -1.1950 2.1006 1.7580 34595TIP3 OH260358 5.008 7.151 1.648 -0.2226 -0.7256 -0.4864 34595TIP3 H160359 4.993 7.093 1.723 -1.0981 -1.0241 -0.8767 34595TIP3 H260360 5.035 7.093 1.577 0.7221 -0.4305 -0.3856 34596TIP3 OH260361 5.004 9.966 12.711 0.5067 -0.3421 0.3611 34596TIP3 H160362 5.088 9.957 12.755 0.2157 -0.2937 0.9377 34596TIP3 H260363 5.026 9.989 12.621 1.0914 0.8280 0.7891 34597TIP3 OH260364 10.764 1.897 3.829 -0.4811 0.2383 0.3714 34597TIP3 H160365 10.794 1.811 3.799 -1.0596 0.1985 -0.1138 34597TIP3 H260366 10.669 1.893 3.820 -0.4153 1.5376 -1.3098 34598TIP3 OH260367 11.536 3.152 5.122 0.4193 0.1400 0.0682 34598TIP3 H160368 11.606 3.090 5.104 0.5309 0.1643 0.4165 34598TIP3 H260369 11.561 3.231 5.073 1.8899 0.9939 2.0879 34599TIP3 OH260370 9.277 9.955 3.158 -0.0939 0.0445 0.1814 34599TIP3 H160371 9.349 9.903 3.122 0.4829 1.8650 -1.4759 34599TIP3 H260372 9.210 9.891 3.181 1.0959 -1.5134 -0.5117 34600TIP3 OH260373 1.656 0.385 1.177 0.5045 0.1913 0.5766 34600TIP3 H160374 1.572 0.427 1.161 1.0633 1.4385 0.7673 34600TIP3 H260375 1.690 0.429 1.255 1.2517 -0.4102 0.5990 34601TIP3 OH260376 4.191 9.414 12.381 -0.1523 -0.0477 -0.3340 34601TIP3 H160377 4.270 9.434 12.432 -0.1435 0.9706 -0.7218 34601TIP3 H260378 4.168 9.497 12.340 -3.2524 0.5682 2.2845 34602TIP3 OH260379 3.910 2.466 4.864 0.2964 0.2609 0.2708 34602TIP3 H160380 3.997 2.503 4.882 0.3074 -0.4723 1.9239 34602TIP3 H260381 3.884 2.425 4.946 -0.5343 -1.7570 -0.9253 34603TIP3 OH260382 4.318 5.148 9.383 0.0889 0.1788 0.3094 34603TIP3 H160383 4.235 5.102 9.370 1.4547 -3.6211 3.0489 34603TIP3 H260384 4.296 5.220 9.442 -1.2914 -0.9422 1.2387 34604TIP3 OH260385 2.096 1.935 5.173 0.5070 -0.5376 0.3284 34604TIP3 H160386 2.058 1.995 5.108 -0.8881 -0.2380 1.3677 34604TIP3 H260387 2.176 1.978 5.202 0.5624 -0.1473 -0.3749 34605TIP3 OH260388 8.089 2.119 4.086 0.1922 0.1936 -0.1927 34605TIP3 H160389 8.153 2.128 4.157 -2.2368 2.7087 1.8652 34605TIP3 H260390 8.007 2.097 4.130 -1.1948 0.8442 -2.3119 34606TIP3 OH260391 9.136 0.035 0.407 0.1707 -0.7391 -0.4065 34606TIP3 H160392 9.111 0.050 0.498 -1.0198 1.1060 -0.9813 34606TIP3 H260393 9.089 -0.044 0.382 0.9311 -1.5806 0.6970 34607TIP3 OH260394 9.277 11.483 2.588 -0.1062 0.1618 0.3047 34607TIP3 H160395 9.285 11.566 2.541 -0.6233 1.6096 2.6240 34607TIP3 H260396 9.219 11.430 2.534 -0.2667 1.5237 -0.9236 34608TIP3 OH260397 10.450 6.500 0.312 -0.0466 -0.3185 -0.7203 34608TIP3 H160398 10.467 6.469 0.223 2.4578 -0.1776 -0.3579 34608TIP3 H260399 10.532 6.541 0.339 -0.5042 -0.9472 1.8981 34609TIP3 OH260400 1.897 11.647 3.735 0.2206 0.1137 0.2968 34609TIP3 H160401 1.828 11.665 3.799 0.3717 -1.8976 1.0970 34609TIP3 H260402 1.905 11.552 3.735 2.7177 0.2616 -0.0612 34610TIP3 OH260403 6.070 3.942 9.198 0.6156 0.3337 -0.0068 34610TIP3 H160404 6.158 3.972 9.175 0.8540 0.4232 0.9970 34610TIP3 H260405 6.034 4.013 9.252 -0.0709 0.2922 -0.4000 34611TIP3 OH260406 2.118 0.685 2.481 -0.1074 0.2101 -0.3044 34611TIP3 H160407 2.072 0.758 2.522 -0.8789 0.0317 -0.8388 34611TIP3 H260408 2.072 0.607 2.513 0.5653 -0.0401 0.0776 34612TIP3 OH260409 6.332 5.528 0.357 -0.0445 -0.3742 -0.1696 34612TIP3 H160410 6.259 5.532 0.294 1.1047 0.8640 -1.4964 34612TIP3 H260411 6.310 5.594 0.422 -0.4377 -0.4917 -0.1777 34613TIP3 OH260412 4.849 1.782 2.187 0.2581 -0.2633 0.4750 34613TIP3 H160413 4.935 1.766 2.225 1.7150 3.5032 -0.7290 34613TIP3 H260414 4.797 1.817 2.259 0.8498 0.5847 0.5048 34614TIP3 OH260415 4.302 11.030 1.691 -0.2294 0.1440 -0.0555 34614TIP3 H160416 4.366 11.096 1.718 -0.0832 0.4849 -1.1783 34614TIP3 H260417 4.347 10.980 1.623 -1.6598 1.4495 -2.0870 34615TIP3 OH260418 0.887 9.833 4.897 -0.4560 -0.0921 0.7806 34615TIP3 H160419 0.803 9.868 4.926 -0.4749 -0.0999 0.7356 34615TIP3 H260420 0.943 9.836 4.974 -0.0514 1.2917 0.4620 34616TIP3 OH260421 11.312 5.511 2.185 0.5028 0.3517 0.0899 34616TIP3 H160422 11.339 5.487 2.096 0.3284 -2.3264 0.6885 34616TIP3 H260423 11.335 5.435 2.239 0.7379 1.9550 2.3966 34617TIP3 OH260424 3.717 6.429 10.329 -0.2570 0.2686 -0.2437 34617TIP3 H160425 3.725 6.520 10.299 -1.9118 0.8595 0.9761 34617TIP3 H260426 3.695 6.380 10.251 -0.4569 1.0991 -0.7192 34618TIP3 OH260427 5.824 4.928 0.665 0.2435 0.3897 -0.2736 34618TIP3 H160428 5.904 4.978 0.649 -0.5674 1.4361 -1.2227 34618TIP3 H260429 5.768 4.987 0.715 -0.2675 -0.0137 -0.3558 34619TIP3 OH260430 0.417 8.300 12.788 0.3314 -0.7258 -0.3153 34619TIP3 H160431 0.382 8.366 12.847 0.1878 -2.2655 1.4070 34619TIP3 H260432 0.344 8.278 12.730 -0.0843 -0.4829 0.1127 34620TIP3 OH260433 3.495 1.406 1.136 0.1456 -0.0385 -0.1273 34620TIP3 H160434 3.458 1.491 1.112 0.7705 0.2113 -0.2190 34620TIP3 H260435 3.421 1.345 1.130 -0.1325 0.3529 -0.8338 34621TIP3 OH260436 2.954 3.538 4.231 0.3140 0.2186 0.1275 34621TIP3 H160437 3.035 3.574 4.197 0.5193 -1.2572 -1.0157 34621TIP3 H260438 2.971 3.444 4.242 -0.1738 0.3619 3.0970 34622TIP3 OH260439 0.391 5.339 4.290 0.2090 -0.2271 -0.3410 34622TIP3 H160440 0.466 5.398 4.306 1.1907 -0.7749 -2.6487 34622TIP3 H260441 0.381 5.292 4.373 1.4643 0.8889 0.5050 34623TIP3 OH260442 3.383 2.293 4.774 0.2171 0.1129 -0.1709 34623TIP3 H160443 3.469 2.253 4.768 0.4371 0.8122 -4.0688 34623TIP3 H260444 3.400 2.387 4.779 -0.3849 0.1653 2.9471 34624TIP3 OH260445 4.081 2.515 0.353 -0.1075 0.2018 -0.3657 34624TIP3 H160446 4.124 2.554 0.276 0.9573 0.1882 0.1984 34624TIP3 H260447 4.153 2.478 0.404 -1.0672 -2.5066 -0.8393 34625TIP3 OH260448 2.616 6.163 2.650 -0.2079 -0.5138 0.0271 34625TIP3 H160449 2.672 6.178 2.726 -1.1788 0.2060 0.6336 34625TIP3 H260450 2.674 6.172 2.575 0.3403 1.1290 0.6002 34626TIP3 OH260451 7.725 6.403 12.919 -0.3470 0.0009 -0.1477 34626TIP3 H160452 7.674 6.362 12.988 -3.0421 -0.3399 -2.1484 34626TIP3 H260453 7.779 6.333 12.883 0.0348 -0.1487 0.7122 34627TIP3 OH260454 5.061 3.989 11.360 0.2511 -0.1089 -0.5164 34627TIP3 H160455 5.031 3.937 11.285 -0.8279 -0.3322 0.0453 34627TIP3 H260456 5.087 3.924 11.425 -3.0535 -0.1184 0.9934 34628TIP3 OH260457 0.344 3.340 13.477 -0.5800 -0.0380 -0.4471 34628TIP3 H160458 0.401 3.265 13.458 0.8150 0.9277 -0.1968 34628TIP3 H260459 0.316 3.371 13.391 -1.9056 -1.3731 -0.5286 34629TIP3 OH260460 6.599 8.684 9.906 -0.3605 0.4953 0.4097 34629TIP3 H160461 6.661 8.737 9.855 -2.0753 2.1047 -0.0822 34629TIP3 H260462 6.537 8.652 9.842 -0.1633 -0.9848 0.9273 34630TIP3 OH260463 5.117 2.692 12.445 0.3147 0.5004 -0.1053 34630TIP3 H160464 5.040 2.656 12.401 0.0208 1.0263 -0.0297 34630TIP3 H260465 5.191 2.665 12.390 0.4203 -2.5115 1.3307 34631TIP3 OH260466 2.177 0.030 2.118 -1.0930 0.2128 -0.3048 34631TIP3 H160467 2.085 0.004 2.108 -1.8922 2.1769 1.2512 34631TIP3 H260468 2.173 0.117 2.158 1.3913 1.7913 -3.0378 34632TIP3 OH260469 0.446 2.815 4.871 0.2593 0.2807 0.1435 34632TIP3 H160470 0.460 2.910 4.870 -0.3534 0.4202 1.6933 34632TIP3 H260471 0.533 2.778 4.859 0.6524 1.0476 0.5367 34633TIP3 OH260472 2.570 9.166 2.761 0.0845 0.1115 -0.1131 34633TIP3 H160473 2.482 9.129 2.766 0.1323 0.0714 0.4918 34633TIP3 H260474 2.601 9.166 2.851 0.2163 1.2974 -0.1473 34634TIP3 OH260475 1.612 5.397 12.128 -0.2426 0.7389 0.0226 34634TIP3 H160476 1.606 5.320 12.185 -0.5432 -0.4748 -1.5725 34634TIP3 H260477 1.701 5.393 12.093 -0.3003 1.0512 -0.1593 34635TIP3 OH260478 7.798 5.346 9.476 0.5059 0.0123 -0.4961 34635TIP3 H160479 7.714 5.385 9.501 1.0116 1.5345 -1.0144 34635TIP3 H260480 7.848 5.342 9.557 1.2590 2.6637 -0.7201 34636TIP3 OH260481 1.752 5.008 0.660 -0.3198 -0.1751 0.4067 34636TIP3 H160482 1.678 5.029 0.603 1.6662 2.2665 -1.5146 34636TIP3 H260483 1.762 5.085 0.716 0.9315 -0.3036 0.3990 34637TIP3 OH260484 0.607 3.302 3.303 0.1163 0.0605 0.8899 34637TIP3 H160485 0.694 3.263 3.299 -0.7355 -1.9316 0.6783 34637TIP3 H260486 0.588 3.328 3.213 -0.4839 -1.8670 0.4149 34638TIP3 OH260487 0.923 5.518 3.468 0.0663 0.3714 0.3605 34638TIP3 H160488 0.917 5.573 3.546 -0.4100 -1.6677 1.8545 34638TIP3 H260489 0.861 5.447 3.484 -0.7800 0.3705 -2.3569 34639TIP3 OH260490 8.743 0.369 2.074 0.3934 -0.2352 -0.7804 34639TIP3 H160491 8.708 0.301 2.132 0.6266 0.0789 -0.2591 34639TIP3 H260492 8.689 0.446 2.093 1.5395 0.3459 0.2654 34640TIP3 OH260493 1.493 1.227 3.564 -0.2268 0.1798 0.6046 34640TIP3 H160494 1.525 1.141 3.536 -0.3373 0.2118 0.3731 34640TIP3 H260495 1.416 1.242 3.510 0.2984 0.8167 0.0141 34641TIP3 OH260496 3.143 6.826 2.201 -0.3795 -0.8810 0.1901 34641TIP3 H160497 3.163 6.746 2.154 0.8284 -0.2488 -0.4116 34641TIP3 H260498 3.219 6.841 2.257 -1.6975 -1.5136 2.2667 34642TIP3 OH260499 6.909 5.779 2.943 -0.0397 -0.3621 0.0976 34642TIP3 H160500 6.995 5.787 2.902 1.5218 -1.8397 2.7492 34642TIP3 H260501 6.893 5.865 2.982 1.9019 -0.8787 2.3151 34643TIP3 OH260502 2.120 1.214 4.738 -0.1117 0.0393 -0.0370 34643TIP3 H160503 2.152 1.264 4.662 -0.7897 0.9269 0.2442 34643TIP3 H260504 2.192 1.154 4.759 0.9494 1.2611 -0.0628 34644TIP3 OH260505 11.553 3.347 2.905 -0.4598 -0.2789 0.2380 34644TIP3 H160506 11.537 3.421 2.964 -1.1696 1.2161 -1.7034 34644TIP3 H260507 11.642 3.319 2.925 -0.4979 0.4921 1.6353 34645TIP3 OH260508 9.937 3.224 0.019 0.0367 0.2694 0.7154 34645TIP3 H160509 10.011 3.222 0.080 0.8805 -1.3773 -0.2778 34645TIP3 H260510 9.968 3.276 -0.055 -0.5299 1.2143 1.1284 34646TIP3 OH260511 4.339 7.530 1.694 -0.9080 -0.3010 0.0093 34646TIP3 H160512 4.250 7.510 1.724 -1.3102 2.2688 0.8344 34646TIP3 H260513 4.389 7.451 1.714 -2.4046 -0.8224 2.1993 34647TIP3 OH260514 2.007 5.143 0.872 0.2995 -0.4931 -0.6091 34647TIP3 H160515 2.002 5.107 0.783 0.6587 -2.3612 0.0823 34647TIP3 H260516 1.942 5.093 0.921 0.3763 0.2590 0.2690 34648TIP3 OH260517 8.449 3.888 2.589 -0.3960 -0.1027 0.2028 34648TIP3 H160518 8.354 3.891 2.592 -0.5206 -1.5973 -0.6953 34648TIP3 H260519 8.468 3.847 2.504 0.9480 -1.9931 1.3384 34649TIP3 OH260520 3.990 1.618 4.280 0.8901 0.3063 0.1790 34649TIP3 H160521 3.999 1.694 4.222 -0.7307 0.4029 0.0033 34649TIP3 H260522 4.055 1.633 4.349 2.1561 0.6996 -1.0421 34650TIP3 OH260523 8.931 4.093 11.688 -0.6014 -0.0439 0.4115 34650TIP3 H160524 8.945 4.187 11.690 0.6934 -0.0885 -2.1329 34650TIP3 H260525 9.010 4.056 11.727 -1.6655 -0.1199 2.6135 34651TIP3 OH260526 3.087 4.603 11.311 0.1233 -0.8636 0.6917 34651TIP3 H160527 3.002 4.576 11.346 -0.1557 -0.1195 0.6074 34651TIP3 H260528 3.148 4.537 11.345 0.0149 0.2703 3.3385 34652TIP3 OH260529 8.780 10.068 1.968 0.1005 0.4825 -0.2356 34652TIP3 H160530 8.739 10.031 1.890 0.5282 0.7076 -0.5742 34652TIP3 H260531 8.873 10.046 1.959 0.6406 2.8091 -1.1691 34653TIP3 OH260532 2.804 7.541 10.083 -0.3371 -0.4269 -0.2566 34653TIP3 H160533 2.799 7.474 10.151 -0.5696 -1.1854 -1.0031 34653TIP3 H260534 2.843 7.496 10.008 1.2532 0.7577 -0.1916 34654TIP3 OH260535 4.228 3.173 1.695 0.1961 0.5133 -0.0750 34654TIP3 H160536 4.321 3.193 1.709 0.1425 -0.7804 3.0149 34654TIP3 H260537 4.184 3.257 1.706 0.8658 0.7594 0.9578 34655TIP3 OH260538 8.588 10.747 0.013 -0.0871 -0.4687 0.5158 34655TIP3 H160539 8.526 10.800 0.063 0.5886 -0.3975 1.2927 34655TIP3 H260540 8.604 10.798 -0.067 1.9627 1.4911 2.0375 34656TIP3 OH260541 4.281 0.667 3.165 -0.4530 -0.0240 -0.1199 34656TIP3 H160542 4.211 0.630 3.220 -0.7197 0.7202 0.0496 34656TIP3 H260543 4.271 0.621 3.081 -0.3693 -0.7955 0.2773 34657TIP3 OH260544 5.072 11.505 2.903 -0.0016 0.5791 0.4925 34657TIP3 H160545 5.156 11.487 2.862 -0.9577 -0.2206 -1.2186 34657TIP3 H260546 5.093 11.526 2.994 2.1424 1.6738 -0.1951 34658TIP3 OH260547 9.555 6.251 11.948 -0.1752 -0.1647 -0.3546 34658TIP3 H160548 9.541 6.333 11.996 3.0210 0.5217 -0.4028 34658TIP3 H260549 9.501 6.187 11.994 -1.0649 1.4987 1.0416 34659TIP3 OH260550 4.514 3.237 5.307 -0.3790 -0.3905 -0.3329 34659TIP3 H160551 4.475 3.304 5.363 -1.2242 0.3994 -1.7995 34659TIP3 H260552 4.604 3.229 5.338 -0.8630 -0.1121 1.2201 34660TIP3 OH260553 5.711 4.007 4.315 -0.1066 -0.0369 -0.4248 34660TIP3 H160554 5.798 4.038 4.342 -0.3547 0.5506 -0.2803 34660TIP3 H260555 5.659 4.008 4.395 -0.3500 -0.0320 -0.5813 34661TIP3 OH260556 1.704 5.702 4.199 0.4412 -0.0136 -0.0436 34661TIP3 H160557 1.692 5.757 4.121 -1.3527 -1.8500 -1.1581 34661TIP3 H260558 1.781 5.650 4.179 -1.2614 -2.0940 -1.7431 34662TIP3 OH260559 5.716 3.692 4.268 0.4327 -0.0854 -0.3682 34662TIP3 H160560 5.658 3.646 4.207 -0.4636 0.7332 -0.1568 34662TIP3 H260561 5.684 3.782 4.267 -1.1740 -0.4779 3.0766 34663TIP3 OH260562 0.991 9.774 0.733 0.0216 -0.3391 -0.1728 34663TIP3 H160563 0.909 9.726 0.744 -0.3715 -0.0823 -1.7727 34663TIP3 H260564 0.965 9.859 0.698 0.6450 1.3895 3.1430 34664TIP3 OH260565 6.851 0.350 3.774 0.6186 0.1205 0.0855 34664TIP3 H160566 6.823 0.339 3.865 -0.3523 0.3576 -0.1743 34664TIP3 H260567 6.885 0.264 3.749 -1.4530 -0.6987 -0.1071 34665TIP3 OH260568 9.334 9.832 2.022 -0.4216 -0.4719 0.2121 34665TIP3 H160569 9.273 9.758 2.021 -0.9098 -0.0809 -0.4074 34665TIP3 H260570 9.297 9.894 2.085 -1.3430 0.2814 -1.0036 34666TIP3 OH260571 4.224 0.515 1.915 0.0095 -0.3924 0.4152 34666TIP3 H160572 4.233 0.420 1.911 -0.6761 -0.4265 -1.3096 34666TIP3 H260573 4.149 0.530 1.972 -1.2217 -1.0280 -0.9719 34667TIP3 OH260574 1.134 4.556 11.299 -0.4860 -0.2283 0.4756 34667TIP3 H160575 1.131 4.634 11.244 1.4228 0.1130 0.7668 34667TIP3 H260576 1.076 4.494 11.256 0.7132 0.1096 -1.8009 34668TIP3 OH260577 0.292 3.397 4.191 -0.5381 0.0459 -0.3758 34668TIP3 H160578 0.203 3.362 4.193 -0.2037 -0.8194 -0.5930 34668TIP3 H260579 0.345 3.327 4.153 -0.1299 1.3666 -2.4008 34669TIP3 OH260580 6.107 5.367 10.767 0.1262 -0.0937 0.0478 34669TIP3 H160581 6.188 5.316 10.769 -0.6889 -1.4905 -0.3266 34669TIP3 H260582 6.068 5.354 10.854 -0.5207 -0.9017 -0.3431 34670TIP3 OH260583 7.257 3.045 0.815 -0.2262 0.1895 0.5244 34670TIP3 H160584 7.223 3.133 0.801 0.6696 0.5416 0.4963 34670TIP3 H260585 7.352 3.055 0.810 -0.1269 -0.8898 -0.1457 34671TIP3 OH260586 2.989 5.839 4.458 -0.1976 0.2388 0.4172 34671TIP3 H160587 3.053 5.909 4.471 -0.0403 -0.1057 1.6972 34671TIP3 H260588 3.021 5.767 4.514 -0.8300 -0.5274 -0.1849 34672TIP3 OH260589 0.973 11.263 1.655 -0.4164 0.3232 -0.1710 34672TIP3 H160590 0.897 11.302 1.612 -0.4378 1.9994 1.2422 34672TIP3 H260591 1.011 11.335 1.706 0.5072 -1.1422 1.3274 34673TIP3 OH260592 4.317 3.166 0.798 0.1866 -0.2378 -0.6168 34673TIP3 H160593 4.387 3.129 0.851 -1.5718 -1.9419 0.6549 34673TIP3 H260594 4.306 3.255 0.830 0.3923 -0.6437 0.6167 34674TIP3 OH260595 10.388 9.408 2.387 -0.4199 -0.0426 0.1216 34674TIP3 H160596 10.440 9.358 2.450 -0.4078 -1.1906 -0.7892 34674TIP3 H260597 10.301 9.414 2.428 0.2329 1.4144 1.3933 34675TIP3 OH260598 9.366 9.889 12.449 0.4201 -0.3074 -0.5053 34675TIP3 H160599 9.328 9.859 12.367 -0.3748 0.2323 -0.3448 34675TIP3 H260600 9.354 9.816 12.510 0.5420 -0.5116 -0.7253 34676TIP3 OH260601 5.397 4.285 3.183 -0.1750 -0.4830 0.0183 34676TIP3 H160602 5.375 4.368 3.224 0.7021 -0.6097 0.7715 34676TIP3 H260603 5.453 4.241 3.246 0.3597 -1.1293 -0.8818 34677TIP3 OH260604 11.115 6.688 3.898 -0.4413 -0.5272 -0.0795 34677TIP3 H160605 11.055 6.714 3.968 0.6080 -1.4820 1.2291 34677TIP3 H260606 11.068 6.619 3.850 -1.5742 0.8287 -1.0046 34678TIP3 OH260607 2.373 6.263 2.721 -0.0312 -0.4228 0.2376 34678TIP3 H160608 2.403 6.280 2.810 2.5154 3.6574 -1.1108 34678TIP3 H260609 2.444 6.213 2.681 -0.3239 -0.6370 -0.0229 34679TIP3 OH260610 2.502 10.051 10.936 -0.3150 0.1039 0.2985 34679TIP3 H160611 2.459 10.049 10.851 -2.9879 -0.8733 1.5810 34679TIP3 H260612 2.519 10.144 10.953 -1.4423 0.4661 -0.4886 34680TIP3 OH260613 7.987 11.571 4.435 0.1135 -0.2926 -0.0444 34680TIP3 H160614 7.955 11.501 4.491 -1.3807 0.7078 0.4244 34680TIP3 H260615 8.033 11.527 4.364 0.1726 -1.6715 0.8246 34681TIP3 OH260616 9.626 11.255 9.611 -0.4960 -0.0662 0.2436 34681TIP3 H160617 9.547 11.307 9.598 0.6308 1.4291 -0.9615 34681TIP3 H260618 9.644 11.217 9.526 -0.2657 -0.9451 0.6729 34682TIP3 OH260619 5.310 4.312 0.435 0.0247 -0.0348 0.0806 34682TIP3 H160620 5.215 4.301 0.441 -0.5644 2.8064 -2.1683 34682TIP3 H260621 5.334 4.356 0.517 -1.0846 1.6332 -0.4483 34683TIP3 OH260622 1.967 2.780 0.633 -0.1815 -0.6082 -0.3994 34683TIP3 H160623 2.010 2.865 0.636 0.1769 -0.7264 -1.5815 34683TIP3 H260624 2.022 2.727 0.575 0.4338 -2.1468 1.4930 34684TIP3 OH260625 1.283 2.769 0.516 -0.1172 0.5452 0.3989 34684TIP3 H160626 1.212 2.718 0.554 0.0707 0.0812 0.1403 34684TIP3 H260627 1.252 2.859 0.518 -0.2205 0.4964 1.4033 34685TIP3 OH260628 10.537 10.413 3.459 0.4142 -0.2409 -0.0240 34685TIP3 H160629 10.545 10.440 3.367 0.0740 0.2963 0.1069 34685TIP3 H260630 10.472 10.471 3.496 2.2167 1.1266 1.1628 34686TIP3 OH260631 6.506 6.379 9.551 -0.7832 0.1365 0.3193 34686TIP3 H160632 6.487 6.287 9.533 0.0955 -0.0421 0.2685 34686TIP3 H260633 6.546 6.378 9.638 -0.1570 0.3953 0.0334 34687TIP3 OH260634 5.307 1.856 2.707 0.0988 0.3933 -0.4545 34687TIP3 H160635 5.377 1.894 2.759 -0.7647 -0.3262 1.2960 34687TIP3 H260636 5.233 1.915 2.718 0.6162 1.7031 -3.1048 34688TIP3 OH260637 9.838 6.758 2.947 -0.4700 0.7137 -0.3028 34688TIP3 H160638 9.856 6.754 2.853 -0.0726 0.3614 -0.2145 34688TIP3 H260639 9.861 6.848 2.971 -1.7313 1.1833 -0.7651 34689TIP3 OH260640 10.309 6.159 12.675 -0.5207 0.5798 -0.2526 34689TIP3 H160641 10.381 6.101 12.701 -2.1191 -0.6686 1.6680 34689TIP3 H260642 10.319 6.168 12.580 0.8243 -1.4169 -0.3606 34690TIP3 OH260643 2.815 1.928 10.251 0.5935 -0.1222 0.0473 34690TIP3 H160644 2.905 1.934 10.217 0.5934 3.9197 0.2101 34690TIP3 H260645 2.819 1.973 10.335 -1.2585 -1.6096 0.9795 34691TIP3 OH260646 10.892 11.257 10.324 0.1144 -0.1437 -0.2291 34691TIP3 H160647 10.852 11.193 10.265 2.1404 -2.1973 0.4361 34691TIP3 H260648 10.954 11.305 10.269 0.4656 -0.5755 -0.2147 34692TIP3 OH260649 8.027 6.369 4.684 0.0070 0.3771 -0.0994 34692TIP3 H160650 8.098 6.311 4.657 -2.0013 -2.5058 0.4098 34692TIP3 H260651 8.010 6.424 4.607 0.7919 -0.9279 -1.2435 34693TIP3 OH260652 7.808 11.022 10.341 -0.1590 -0.3094 0.0487 34693TIP3 H160653 7.779 10.979 10.262 0.6295 0.0140 -0.4349 34693TIP3 H260654 7.751 10.989 10.410 -1.1113 -0.2881 -0.7189 34694TIP3 OH260655 4.309 7.858 1.188 -0.2113 -0.3500 0.1460 34694TIP3 H160656 4.247 7.786 1.201 -1.3232 0.7190 1.0369 34694TIP3 H260657 4.374 7.848 1.257 0.2913 -1.1388 -0.4307 34695TIP3 OH260658 6.187 11.406 12.649 -0.3722 0.0903 -0.3508 34695TIP3 H160659 6.178 11.483 12.705 2.2615 -0.6022 1.2450 34695TIP3 H260660 6.109 11.355 12.665 -0.1945 0.4409 1.9471 34696TIP3 OH260661 7.188 7.672 3.539 0.0259 -0.4711 -0.1839 34696TIP3 H160662 7.131 7.687 3.464 0.2631 0.5921 -0.1596 34696TIP3 H260663 7.220 7.759 3.563 1.3984 -1.0139 0.0187 34697TIP3 OH260664 2.388 11.575 1.282 -0.1459 0.3641 0.2457 34697TIP3 H160665 2.471 11.577 1.235 0.2467 0.5968 0.9327 34697TIP3 H260666 2.411 11.597 1.372 -0.8536 -0.2722 0.5956 34698TIP3 OH260667 0.052 3.820 3.372 -0.6028 -0.0910 0.2186 34698TIP3 H160668 0.089 3.738 3.338 0.0444 1.0101 -1.9388 34698TIP3 H260669 0.082 3.824 3.463 0.5882 -1.5379 -0.0713 34699TIP3 OH260670 3.480 1.482 5.055 -0.4090 -0.4622 -0.6832 34699TIP3 H160671 3.498 1.419 5.125 -0.8510 0.6062 0.4272 34699TIP3 H260672 3.564 1.492 5.010 -0.2432 -1.5384 -0.6237 34700TIP3 OH260673 4.393 5.882 13.534 0.2657 0.0082 0.2378 34700TIP3 H160674 4.306 5.854 13.562 0.0810 -0.0001 -0.3364 34700TIP3 H260675 4.394 5.867 13.440 1.4079 -1.3868 0.4374 34701TIP3 OH260676 6.109 2.341 4.329 0.2091 -0.1462 0.5178 34701TIP3 H160677 6.074 2.387 4.406 0.7472 -1.5659 1.6695 34701TIP3 H260678 6.034 2.295 4.292 -0.2168 1.1696 -0.3150 34702TIP3 OH260679 5.618 1.561 2.383 -0.0615 0.2436 0.2488 34702TIP3 H160680 5.679 1.493 2.414 0.4193 0.6529 0.2084 34702TIP3 H260681 5.589 1.605 2.463 -0.5608 -0.1567 0.2964 34703TIP3 OH260682 4.683 10.194 3.193 0.5488 -0.2241 -0.4415 34703TIP3 H160683 4.629 10.265 3.159 0.3361 0.6675 1.6372 34703TIP3 H260684 4.769 10.208 3.153 0.7222 1.6840 0.4643 34704TIP3 OH260685 3.235 9.833 1.502 -0.0960 0.5469 -0.0020 34704TIP3 H160686 3.302 9.828 1.434 1.5306 -0.2977 1.5791 34704TIP3 H260687 3.226 9.926 1.520 1.2908 0.6221 0.3535 34705TIP3 OH260688 8.199 2.266 4.439 0.2522 -0.1619 0.3458 34705TIP3 H160689 8.249 2.341 4.407 -2.8824 0.7858 -3.0098 34705TIP3 H260690 8.195 2.207 4.365 -3.9050 0.1237 0.1107 34706TIP3 OH260691 4.234 8.580 3.299 -0.2039 -0.0159 0.1021 34706TIP3 H160692 4.208 8.669 3.323 1.2928 -0.0327 2.0609 34706TIP3 H260693 4.289 8.591 3.222 -0.0025 0.7856 0.3429 34707TIP3 OH260694 8.317 0.111 1.693 0.5912 -0.4554 -0.1753 34707TIP3 H160695 8.377 0.039 1.674 0.5524 -0.1007 -1.7291 34707TIP3 H260696 8.352 0.150 1.773 1.9290 -0.8048 -0.5620 34708TIP3 OH260697 9.807 0.264 2.902 0.3071 0.0210 -0.3723 34708TIP3 H160698 9.885 0.223 2.938 1.6699 3.2535 0.7304 34708TIP3 H260699 9.813 0.249 2.807 1.7028 -0.6675 -0.1890 34709TIP3 OH260700 1.295 5.510 3.799 0.3642 0.3307 -0.2394 34709TIP3 H160701 1.331 5.599 3.804 -1.8718 1.3296 -0.7597 34709TIP3 H260702 1.205 5.519 3.829 -0.1610 -1.6279 -1.0649 34710TIP3 OH260703 5.453 9.324 13.472 -0.0296 0.0083 -0.0108 34710TIP3 H160704 5.425 9.297 13.559 4.0587 -1.4085 1.0988 34710TIP3 H260705 5.474 9.417 13.481 -1.4333 0.3543 -0.0926 34711TIP3 OH260706 0.944 2.049 10.382 0.2913 -0.1951 0.4087 34711TIP3 H160707 1.011 1.981 10.376 1.6343 1.1551 -0.8538 34711TIP3 H260708 0.894 2.039 10.301 0.7306 0.5348 0.0416 34712TIP3 OH260709 5.473 5.866 3.747 0.6877 0.0287 0.2828 34712TIP3 H160710 5.451 5.802 3.680 -1.1246 1.8885 -0.9961 34712TIP3 H260711 5.565 5.887 3.731 0.6898 -0.6430 -0.6416 34713TIP3 OH260712 2.193 1.974 2.200 0.0781 -0.0299 -0.1360 34713TIP3 H160713 2.256 2.041 2.177 0.4192 -0.9520 -2.0493 34713TIP3 H260714 2.191 1.975 2.296 0.4028 2.3519 -0.0983 34714TIP3 OH260715 0.522 0.963 3.022 0.3181 -0.1779 0.4354 34714TIP3 H160716 0.442 0.964 2.969 1.5485 0.0560 -1.4836 34714TIP3 H260717 0.518 1.045 3.072 -1.5904 -1.0978 1.9602 34715TIP3 OH260718 7.875 4.742 12.966 -0.3303 -0.1921 0.3782 34715TIP3 H160719 7.969 4.734 12.983 -0.0045 0.4506 -0.9875 34715TIP3 H260720 7.862 4.835 12.947 -1.2564 -0.2662 0.6040 34716TIP3 OH260721 0.643 3.918 11.773 -0.0711 -0.6011 -0.6778 34716TIP3 H160722 0.560 3.937 11.729 -1.5121 -4.2739 0.0840 34716TIP3 H260723 0.694 3.869 11.708 1.0232 0.5511 -0.7177 34717TIP3 OH260724 7.395 9.203 3.281 0.3310 -0.0883 -0.1289 34717TIP3 H160725 7.331 9.231 3.347 1.5983 0.7167 0.8019 34717TIP3 H260726 7.364 9.241 3.199 -0.6635 -0.1653 0.1977 34718TIP3 OH260727 9.252 0.279 0.322 0.0992 -0.3673 -0.5362 34718TIP3 H160728 9.275 0.214 0.388 1.1795 -0.9554 -1.4567 34718TIP3 H260729 9.317 0.348 0.331 -1.4702 1.0128 0.9258 34719TIP3 OH260730 10.995 4.419 1.383 0.3966 -0.1495 -0.1991 34719TIP3 H160731 11.007 4.513 1.395 -2.5263 0.5519 -1.7587 34719TIP3 H260732 10.981 4.409 1.289 -2.3077 -1.6570 0.2628 34720TIP3 OH260733 4.243 10.848 2.127 0.0489 -0.3076 0.2322 34720TIP3 H160734 4.237 10.892 2.211 2.0862 -0.6283 0.6103 34720TIP3 H260735 4.312 10.782 2.139 0.4345 -0.3281 -1.6784 34721TIP3 OH260736 6.608 4.225 4.009 -0.3271 -0.1076 -0.1386 34721TIP3 H160737 6.597 4.245 4.102 0.8541 2.6662 -0.4952 34721TIP3 H260738 6.676 4.286 3.980 0.9941 -2.4650 -2.3546 34722TIP3 OH260739 9.593 11.233 0.796 -0.5040 0.4055 -0.5800 34722TIP3 H160740 9.602 11.142 0.767 1.4371 0.8238 -1.4385 34722TIP3 H260741 9.655 11.242 0.868 -0.3717 1.1428 -0.7731 34723TIP3 OH260742 8.197 1.731 0.677 -0.6974 -0.4812 0.6680 34723TIP3 H160743 8.164 1.737 0.587 0.5626 -0.8200 0.1507 34723TIP3 H260744 8.264 1.800 0.681 -2.2467 1.0433 2.0724 34724TIP3 OH260745 3.116 7.278 5.003 -0.3914 0.2119 0.5841 34724TIP3 H160746 3.111 7.310 5.093 2.2677 -0.9421 1.2648 34724TIP3 H260747 3.178 7.337 4.960 0.3687 -0.7463 0.3077 34725TIP3 OH260748 3.619 8.609 2.303 0.0906 0.9551 -0.2549 34725TIP3 H160749 3.610 8.519 2.334 0.4487 1.4071 1.2329 34725TIP3 H260750 3.644 8.600 2.211 0.3634 -0.4675 -0.0668 34726TIP3 OH260751 3.287 5.564 4.207 -1.0429 0.3533 -0.2393 34726TIP3 H160752 3.364 5.553 4.151 -0.9567 -0.2698 0.0049 34726TIP3 H260753 3.216 5.581 4.145 -0.8478 0.2186 -0.5030 34727TIP3 OH260754 0.695 11.428 11.251 -0.2081 -0.7378 -0.4705 34727TIP3 H160755 0.638 11.501 11.277 1.0834 0.6824 -1.4841 34727TIP3 H260756 0.784 11.460 11.266 0.4231 -3.0984 1.5843 34728TIP3 OH260757 2.331 0.941 0.343 0.1252 0.3792 0.2614 34728TIP3 H160758 2.357 0.881 0.272 -0.4894 -1.2415 1.3394 34728TIP3 H260759 2.239 0.921 0.357 0.6346 -0.6160 2.6548 34729TIP3 OH260760 0.631 6.279 3.874 0.2179 0.1352 0.0776 34729TIP3 H160761 0.660 6.195 3.909 0.7026 0.3099 0.1082 34729TIP3 H260762 0.556 6.258 3.818 -0.4422 -0.1784 1.0481 34730TIP3 OH260763 6.035 7.832 1.817 -0.3102 -0.1916 0.2213 34730TIP3 H160764 5.942 7.854 1.829 -0.8341 -0.9038 -1.9383 34730TIP3 H260765 6.033 7.751 1.766 1.4951 0.1188 -0.3961 34731TIP3 OH260766 5.913 11.424 1.204 -0.1213 0.0311 0.0480 34731TIP3 H160767 5.820 11.414 1.183 0.3708 0.7736 -2.9904 34731TIP3 H260768 5.958 11.366 1.142 1.5025 0.8814 0.3775 34732TIP3 OH260769 7.205 10.594 0.457 -0.2540 -0.0865 0.4132 34732TIP3 H160770 7.299 10.574 0.452 -0.1792 0.5280 -2.0092 34732TIP3 H260771 7.199 10.665 0.520 0.9952 0.2609 0.1608 34733TIP3 OH260772 6.731 8.822 0.033 -0.2179 0.4526 -0.1506 34733TIP3 H160773 6.826 8.821 0.045 -0.4731 0.2957 2.3747 34733TIP3 H260774 6.718 8.804 -0.060 2.1392 -2.3829 -0.0595 34734TIP3 OH260775 0.479 4.855 9.074 0.0244 -0.1215 -0.2044 34734TIP3 H160776 0.508 4.792 9.007 0.7616 0.9703 -0.9348 34734TIP3 H260777 0.559 4.900 9.101 -0.3989 0.0509 0.8101 34735TIP3 OH260778 10.153 2.768 3.430 -0.1880 -0.0671 0.3940 34735TIP3 H160779 10.235 2.787 3.475 0.7746 0.7534 -1.5804 34735TIP3 H260780 10.097 2.728 3.497 1.5358 0.0554 1.9782 34736TIP3 OH260781 9.479 6.706 0.114 -0.1917 -0.1726 -0.1935 34736TIP3 H160782 9.575 6.704 0.115 -0.1639 0.6879 1.2726 34736TIP3 H260783 9.456 6.688 0.023 1.3665 -0.1699 -0.6162 34737TIP3 OH260784 2.337 1.063 4.764 -0.1494 -0.1328 -0.0125 34737TIP3 H160785 2.413 1.050 4.707 0.6915 0.0225 1.0410 34737TIP3 H260786 2.346 0.996 4.832 -1.4586 -0.6984 -0.3738 34738TIP3 OH260787 10.108 2.954 11.106 -0.0482 -0.0483 0.1528 34738TIP3 H160788 10.153 3.034 11.131 -1.0334 0.2011 1.2403 34738TIP3 H260789 10.098 2.960 11.011 -0.2254 1.1879 0.2338 34739TIP3 OH260790 11.074 5.894 1.289 -0.0258 -0.0841 -1.0451 34739TIP3 H160791 11.153 5.849 1.257 -0.3337 -0.1974 -1.6646 34739TIP3 H260792 11.040 5.835 1.356 1.0078 0.4850 0.0085 34740TIP3 OH260793 8.549 7.239 2.259 -0.0427 -0.0133 0.5146 34740TIP3 H160794 8.531 7.164 2.316 -0.9792 0.3142 0.6608 34740TIP3 H260795 8.561 7.201 2.172 0.3928 -0.4193 0.7507 34741TIP3 OH260796 9.510 0.100 2.982 0.4971 -0.5748 -0.2704 34741TIP3 H160797 9.429 0.146 2.958 1.5911 1.5748 -0.0447 34741TIP3 H260798 9.504 0.089 3.077 0.5133 -0.3807 -0.2482 34742TIP3 OH260799 7.793 7.382 2.694 0.2500 0.5339 -0.5773 34742TIP3 H160800 7.855 7.415 2.628 0.1630 3.7903 0.7829 34742TIP3 H260801 7.709 7.417 2.666 -0.1168 0.2929 0.2145 34743TIP3 OH260802 8.149 0.445 3.536 0.4087 -0.4922 -0.1150 34743TIP3 H160803 8.058 0.471 3.548 0.5834 0.0066 0.1535 34743TIP3 H260804 8.146 0.350 3.529 -0.1829 -0.4446 -0.5923 34744TIP3 OH260805 10.334 3.355 12.603 -0.4218 0.0249 0.3802 34744TIP3 H160806 10.417 3.334 12.559 -1.2107 -1.4226 -0.4979 34744TIP3 H260807 10.361 3.400 12.683 1.1037 1.7910 -1.0274 34745TIP3 OH260808 6.421 0.233 11.019 -0.1821 0.0177 0.5308 34745TIP3 H160809 6.470 0.189 10.949 1.2449 0.0463 1.4627 34745TIP3 H260810 6.439 0.326 11.004 -0.9014 0.1077 0.2082 34746TIP3 OH260811 4.302 11.627 2.422 0.0369 -0.0502 -0.3018 34746TIP3 H160812 4.283 11.651 2.331 1.9796 0.8580 -0.5314 34746TIP3 H260813 4.344 11.541 2.415 -2.1515 -1.2149 0.0327 34747TIP3 OH260814 10.873 7.251 0.767 -0.3609 -0.7036 -0.3355 34747TIP3 H160815 10.836 7.325 0.720 1.2959 -0.7464 -1.8699 34747TIP3 H260816 10.831 7.174 0.728 1.5096 -0.7839 -2.4368 34748TIP3 OH260817 8.527 0.807 11.536 0.5489 0.0372 -0.0662 34748TIP3 H160818 8.622 0.809 11.525 0.2771 0.4388 -3.0963 34748TIP3 H260819 8.493 0.789 11.449 -2.1979 -0.1051 0.9326 34749TIP3 OH260820 6.736 7.925 2.654 0.3997 -0.0984 0.4858 34749TIP3 H160821 6.670 7.870 2.696 -0.2149 -0.0493 -0.3827 34749TIP3 H260822 6.815 7.871 2.654 0.2253 -0.3673 1.0579 34750TIP3 OH260823 10.401 5.869 1.570 -0.1421 0.2578 0.3857 34750TIP3 H160824 10.370 5.857 1.480 0.8573 0.1217 0.0396 34750TIP3 H260825 10.454 5.791 1.587 -0.6993 0.0596 1.2704 34751TIP3 OH260826 9.182 0.750 2.901 0.2756 -0.4995 -0.1614 34751TIP3 H160827 9.276 0.754 2.884 0.3099 2.6104 0.1016 34751TIP3 H260828 9.172 0.782 2.991 -1.0065 -1.2413 -0.0141 34752TIP3 OH260829 0.572 3.380 12.454 0.3014 0.3568 -0.0579 34752TIP3 H160830 0.505 3.368 12.387 -2.3266 0.1069 2.4466 34752TIP3 H260831 0.611 3.293 12.465 -0.6614 -0.0669 0.1068 34753TIP3 OH260832 9.168 5.890 2.989 0.5967 0.0956 -0.3544 34753TIP3 H160833 9.112 5.819 3.022 -2.2099 1.4744 -1.8570 34753TIP3 H260834 9.190 5.863 2.900 0.0189 0.8495 -0.7240 34754TIP3 OH260835 7.188 7.272 3.456 -0.4705 -0.0801 -0.4331 34754TIP3 H160836 7.189 7.178 3.471 0.7245 -0.2254 -1.2915 34754TIP3 H260837 7.238 7.285 3.375 0.6275 1.4045 0.4120 34755TIP3 OH260838 9.177 2.211 1.838 0.8921 0.3865 0.1512 34755TIP3 H160839 9.187 2.277 1.769 -0.1200 0.4534 0.0589 34755TIP3 H260840 9.095 2.167 1.818 0.1989 0.8892 1.7149 34756TIP3 OH260841 11.437 9.167 3.441 -0.3765 -0.5409 -0.2286 34756TIP3 H160842 11.442 9.253 3.482 -1.4378 -0.3295 -0.5186 34756TIP3 H260843 11.409 9.109 3.511 -0.8206 -0.4314 -0.3128 34757TIP3 OH260844 5.872 3.873 12.951 -0.0663 -0.3568 0.0050 34757TIP3 H160845 5.826 3.796 12.984 -0.0980 -1.0596 -1.5896 34757TIP3 H260846 5.965 3.849 12.958 -0.0141 0.0665 0.8846 34758TIP3 OH260847 5.473 3.604 2.426 -0.2197 -0.2945 -0.2886 34758TIP3 H160848 5.523 3.636 2.351 -1.6865 2.1217 -0.3556 34758TIP3 H260849 5.538 3.566 2.485 0.9710 -2.5396 -2.7962 34759TIP3 OH260850 9.033 1.042 12.569 -0.1957 0.2629 0.2083 34759TIP3 H160851 9.085 0.963 12.552 1.0169 1.2507 -0.8726 34759TIP3 H260852 9.052 1.064 12.660 -1.1831 -1.1145 0.7862 34760TIP3 OH260853 11.550 2.726 4.026 -0.0771 0.0494 0.3606 34760TIP3 H160854 11.565 2.740 3.932 1.0528 -0.7768 0.4000 34760TIP3 H260855 11.621 2.775 4.068 -0.5747 0.4078 0.8022 34761TIP3 OH260856 1.205 0.774 1.604 -0.1596 -0.4383 -0.6402 34761TIP3 H160857 1.236 0.782 1.695 0.7829 -0.0910 -0.9785 34761TIP3 H260858 1.115 0.742 1.612 0.5035 -2.1980 0.3810 34762TIP3 OH260859 5.387 10.615 0.031 0.4473 -0.2927 0.7119 34762TIP3 H160860 5.371 10.606 0.125 -0.9962 0.6339 0.5885 34762TIP3 H260861 5.348 10.537 -0.007 -1.9455 0.8330 0.6418 34763TIP3 OH260862 6.183 9.379 1.332 -0.3382 -0.1272 0.0318 34763TIP3 H160863 6.169 9.327 1.252 3.5644 -0.0068 -0.9453 34763TIP3 H260864 6.178 9.315 1.403 -0.5036 -0.8948 -0.6484 34764TIP3 OH260865 7.354 9.698 1.243 0.0193 0.2470 -0.0368 34764TIP3 H160866 7.281 9.636 1.248 1.4232 -1.6238 -1.3266 34764TIP3 H260867 7.377 9.701 1.150 1.9810 0.2243 0.3920 34765TIP3 OH260868 9.114 10.748 13.550 0.0483 0.0780 0.3730 34765TIP3 H160869 9.092 10.655 13.558 0.0416 0.0467 -0.0062 34765TIP3 H260870 9.030 10.793 13.542 0.0721 0.0629 0.0138 34766TIP3 OH260871 6.032 7.847 3.930 -0.2251 -0.0992 0.2309 34766TIP3 H160872 6.044 7.755 3.909 0.4450 0.5727 -2.7498 34766TIP3 H260873 5.971 7.880 3.864 -0.2360 1.6636 1.0558 34767TIP3 OH260874 3.710 11.395 3.699 0.1624 0.6116 0.3234 34767TIP3 H160875 3.753 11.344 3.767 -1.0268 -0.5729 0.2325 34767TIP3 H260876 3.711 11.485 3.733 1.0719 0.3139 1.1294 34768TIP3 OH260877 6.221 1.736 5.116 0.0756 -0.1942 0.7397 34768TIP3 H160878 6.311 1.724 5.086 -0.4867 -2.0213 -0.4064 34768TIP3 H260879 6.169 1.739 5.035 -1.0608 -1.0334 1.3987 34769TIP3 OH260880 2.504 1.857 1.394 0.5722 0.3894 -0.0471 34769TIP3 H160881 2.431 1.809 1.433 0.8138 -0.7627 -0.9385 34769TIP3 H260882 2.576 1.844 1.456 0.8354 -1.0640 -0.6037 34770TIP3 OH260883 6.603 4.712 3.153 0.5008 -0.3800 0.2443 34770TIP3 H160884 6.692 4.679 3.138 0.9494 1.1101 -0.5300 34770TIP3 H260885 6.593 4.712 3.248 1.2720 -0.7176 0.3311 34771TIP3 OH260886 4.847 10.079 12.917 0.1176 -0.3036 0.4114 34771TIP3 H160887 4.912 10.072 12.847 -0.2098 2.2507 -0.2610 34771TIP3 H260888 4.783 10.142 12.884 -0.7390 -0.0017 2.4889 34772TIP3 OH260889 9.530 10.385 11.543 -0.3752 0.6715 0.2844 34772TIP3 H160890 9.504 10.464 11.494 -0.2226 0.9103 0.5858 34772TIP3 H260891 9.558 10.323 11.475 1.7968 1.7164 0.1370 34773TIP3 OH260892 1.038 7.019 0.333 -0.1755 0.3721 -0.0144 34773TIP3 H160893 1.123 6.991 0.299 -1.2680 -1.9621 -1.0313 34773TIP3 H260894 0.984 7.031 0.255 -0.5821 2.8489 0.5548 34774TIP3 OH260895 1.832 8.542 -0.004 -0.0610 -0.3298 -0.1182 34774TIP3 H160896 1.812 8.455 -0.037 -1.4219 -0.0643 -0.0778 34774TIP3 H260897 1.801 8.540 0.087 -3.3560 1.1556 -1.0332 34775TIP3 OH260898 0.623 1.441 2.507 -0.1900 -0.3498 -0.1644 34775TIP3 H160899 0.554 1.489 2.461 0.2881 -0.1981 -0.7301 34775TIP3 H260900 0.704 1.466 2.463 0.2981 -0.1009 0.8392 34776TIP3 OH260901 6.808 2.545 4.675 0.4065 -0.3958 -0.0528 34776TIP3 H160902 6.804 2.621 4.732 -0.1103 0.5165 -1.2700 34776TIP3 H260903 6.718 2.515 4.668 0.5524 -0.8892 0.1007 34777TIP3 OH260904 4.450 11.605 -0.002 0.0062 -0.5312 -1.0017 34777TIP3 H160905 4.415 11.637 0.081 -0.9136 0.2542 -1.6726 34777TIP3 H260906 4.541 11.634 -0.003 0.6453 -2.2493 0.5950 34778TIP3 OH260907 5.838 1.822 11.201 -0.8101 0.4933 -0.6376 34778TIP3 H160908 5.850 1.837 11.294 1.5804 -0.8831 -0.6528 34778TIP3 H260909 5.743 1.811 11.190 -1.0351 -0.6018 1.8488 34779TIP3 OH260910 9.059 6.108 4.627 0.0249 -0.6830 -0.3159 34779TIP3 H160911 9.118 6.129 4.555 -2.0951 0.7422 -1.7681 34779TIP3 H260912 9.020 6.024 4.602 -1.9615 0.5920 -1.8228 34780TIP3 OH260913 3.590 5.908 5.345 -0.8934 0.0597 0.4234 34780TIP3 H160914 3.511 5.891 5.396 -0.9985 0.3267 0.3539 34780TIP3 H260915 3.657 5.852 5.384 -0.5817 1.3528 1.8328 34781TIP3 OH260916 6.218 8.228 1.639 -0.2467 -0.3949 0.1274 34781TIP3 H160917 6.277 8.153 1.638 -0.3168 -0.4433 -0.4139 34781TIP3 H260918 6.245 8.278 1.716 0.1653 -0.6790 0.1723 34782TIP3 OH260919 9.439 5.957 4.196 -0.1883 0.1699 -0.0643 34782TIP3 H160920 9.476 5.995 4.276 1.8991 -1.4158 -0.2028 34782TIP3 H260921 9.501 5.890 4.170 -1.6192 -0.4407 -2.1787 34783TIP3 OH260922 4.024 10.747 13.500 0.6502 0.0437 0.3823 34783TIP3 H160923 4.003 10.813 13.434 0.5927 -0.6644 -0.3114 34783TIP3 H260924 3.940 10.714 13.530 0.5082 -3.4705 -3.0688 34784TIP3 OH260925 3.585 3.814 1.549 -0.7584 0.1971 -0.2102 34784TIP3 H160926 3.567 3.904 1.522 -1.4384 -0.0947 -0.7182 34784TIP3 H260927 3.527 3.760 1.497 0.4047 -0.6344 -0.6857 34785TIP3 OH260928 7.932 7.980 3.066 -0.4831 0.0227 -0.2182 34785TIP3 H160929 7.945 7.970 3.160 -1.3975 0.6754 -0.0141 34785TIP3 H260930 7.837 7.976 3.054 -0.3661 -0.2540 -1.1382 34786TIP3 OH260931 3.036 1.306 10.108 0.1234 0.0652 0.1743 34786TIP3 H160932 2.957 1.253 10.120 -0.5493 0.1467 -3.0235 34786TIP3 H260933 3.108 1.243 10.115 -0.3109 -0.3636 1.1000 34787TIP3 OH260934 10.544 1.897 13.122 -0.0383 -0.2379 0.0499 34787TIP3 H160935 10.597 1.836 13.072 1.1902 0.4942 0.4244 34787TIP3 H260936 10.511 1.845 13.196 0.8410 -0.4954 0.2663 34788TIP3 OH260937 0.917 10.266 5.333 -0.5389 -0.2287 -0.8082 34788TIP3 H160938 0.888 10.349 5.371 -0.7319 -0.9057 0.6226 34788TIP3 H260939 0.933 10.210 5.409 0.1690 -1.3105 -1.7244 34789TIP3 OH260940 7.836 10.127 2.009 -0.4155 0.2901 0.3259 34789TIP3 H160941 7.798 10.077 1.937 -1.6390 0.0902 1.0772 34789TIP3 H260942 7.878 10.202 1.967 -1.5858 0.4698 -0.5699 34790TIP3 OH260943 1.714 6.612 12.455 -0.2303 -0.0873 0.2531 34790TIP3 H160944 1.646 6.548 12.431 -1.4708 0.7258 1.4189 34790TIP3 H260945 1.796 6.567 12.439 -1.0704 -1.8402 0.6148 34791TIP3 OH260946 3.669 0.079 1.212 -0.5850 -0.2633 0.1726 34791TIP3 H160947 3.752 0.036 1.190 -0.6236 -0.4552 0.3989 34791TIP3 H260948 3.618 0.011 1.256 -0.0683 0.4286 1.8910 34792TIP3 OH260949 10.202 0.604 13.140 0.1405 0.2648 0.1046 34792TIP3 H160950 10.276 0.612 13.079 1.0896 2.3186 1.3955 34792TIP3 H260951 10.242 0.577 13.223 -0.7799 -0.1261 0.4333 34793TIP3 OH260952 10.816 1.298 1.457 -0.9833 -0.7799 0.2724 34793TIP3 H160953 10.764 1.370 1.424 -1.6862 -2.3675 -2.3854 34793TIP3 H260954 10.893 1.340 1.496 -1.1741 1.3938 -1.4982 34794TIP3 OH260955 5.260 1.044 1.282 -0.5645 0.0545 -0.4011 34794TIP3 H160956 5.219 0.962 1.254 0.7030 -0.4807 -0.7894 34794TIP3 H260957 5.294 1.025 1.369 2.4229 -0.9208 -1.6367 34795TIP3 OH260958 9.252 1.750 13.095 0.3712 0.5427 0.6154 34795TIP3 H160959 9.215 1.817 13.152 -1.1026 1.0051 -0.8063 34795TIP3 H260960 9.347 1.765 13.099 0.1655 1.7787 1.4300 34796TIP3 OH260961 3.059 1.822 3.530 0.1050 -0.1827 -0.2085 34796TIP3 H160962 2.973 1.844 3.494 -0.1412 0.5960 0.8002 34796TIP3 H260963 3.110 1.903 3.520 0.4934 -0.4193 -0.1544 34797TIP3 OH260964 2.738 5.407 11.036 -0.1351 -0.5843 0.4679 34797TIP3 H160965 2.670 5.442 11.094 -0.3494 -1.0750 0.5165 34797TIP3 H260966 2.772 5.330 11.082 -1.8648 -2.3559 -1.0144 34798TIP3 OH260967 7.235 8.329 1.794 0.1075 0.2184 -0.9643 34798TIP3 H160968 7.275 8.278 1.724 1.8425 0.2140 -0.0333 34798TIP3 H260969 7.241 8.272 1.871 0.8452 1.2787 -0.2069 34799TIP3 OH260970 2.890 1.985 4.658 0.5342 0.0406 0.5637 34799TIP3 H160971 2.910 2.001 4.566 -0.4996 -0.2873 0.2678 34799TIP3 H260972 2.794 1.987 4.663 0.4519 -2.1183 1.1847 34800TIP3 OH260973 9.842 10.205 3.086 0.4364 0.1926 -0.0431 34800TIP3 H160974 9.747 10.209 3.097 0.5272 2.9854 0.3371 34800TIP3 H260975 9.854 10.169 2.998 -1.0015 0.7939 -0.5131 34801TIP3 OH260976 0.217 11.294 3.108 -0.1644 0.7734 0.2621 34801TIP3 H160977 0.275 11.364 3.077 -0.8840 1.1577 -0.2284 34801TIP3 H260978 0.142 11.339 3.145 -0.2560 0.2684 0.7156 34802TIP3 OH260979 1.264 6.381 4.181 -0.0510 0.6524 -0.3669 34802TIP3 H160980 1.277 6.462 4.229 -0.8207 0.0771 0.8847 34802TIP3 H260981 1.226 6.408 4.098 -0.7043 1.5588 0.2013 34803TIP3 OH260982 2.671 10.145 2.040 0.4917 -0.4004 -0.1338 34803TIP3 H160983 2.651 10.177 1.952 0.0914 -0.7095 -0.1604 34803TIP3 H260984 2.765 10.160 2.051 0.8378 -1.6485 -1.1540 34804TIP3 OH260985 10.437 4.030 2.101 0.0991 -0.1116 -0.3043 34804TIP3 H160986 10.480 3.945 2.109 -1.4488 -0.8460 0.6796 34804TIP3 H260987 10.505 4.088 2.067 1.1427 -1.7648 -1.1432 34805TIP3 OH260988 0.211 10.985 0.693 -0.1065 -0.2449 -0.0250 34805TIP3 H160989 0.164 11.017 0.770 -0.5014 -1.4492 0.2593 34805TIP3 H260990 0.207 11.057 0.630 -1.0963 0.1979 0.5224 34806TIP3 OH260991 3.685 0.481 2.817 0.2056 0.0085 0.1932 34806TIP3 H160992 3.604 0.442 2.850 -1.4171 1.1173 -2.1703 34806TIP3 H260993 3.751 0.455 2.881 -1.6715 -2.3116 1.4044 34807TIP3 OH260994 11.062 5.482 1.263 0.1754 0.2561 -0.0980 34807TIP3 H160995 11.124 5.411 1.245 0.5226 0.3104 0.8282 34807TIP3 H260996 11.058 5.532 1.181 2.5988 1.2035 0.2903 34808TIP3 OH260997 6.146 9.102 0.197 -0.0307 0.0875 0.2400 34808TIP3 H160998 6.122 9.037 0.263 1.7304 -0.7081 0.1475 34808TIP3 H260999 6.206 9.161 0.242 -0.9631 1.2045 0.0839 34809TIP3 OH261000 0.909 1.550 4.298 -0.7945 -0.5013 0.2895 34809TIP3 H161001 1.004 1.540 4.304 -0.9126 -0.9578 2.1897 34809TIP3 H261002 0.885 1.591 4.382 -2.3687 -1.2351 0.2259 34810TIP3 OH261003 8.609 4.543 0.041 -0.0979 -0.7462 -0.2638 34810TIP3 H161004 8.562 4.584 -0.032 0.2368 0.6006 0.2410 34810TIP3 H261005 8.570 4.581 0.119 0.9134 -0.6178 0.1935 34811TIP3 OH261006 7.067 5.944 1.376 0.2196 0.0873 0.0147 34811TIP3 H161007 7.016 6.022 1.356 1.2387 0.6356 -0.5743 34811TIP3 H261008 7.119 5.969 1.453 -0.9162 -0.7181 1.0675 34812TIP3 OH261009 7.537 8.893 2.179 0.6282 0.2055 0.3279 34812TIP3 H161010 7.575 8.850 2.255 -0.1860 -1.3887 -0.1299 34812TIP3 H261011 7.443 8.883 2.189 0.5025 -2.6773 -2.2363 34813TIP3 OH261012 8.484 11.182 3.014 -0.1254 -0.2771 -0.2045 34813TIP3 H161013 8.446 11.267 2.990 -0.3269 -0.4127 -0.3743 34813TIP3 H261014 8.578 11.193 3.000 -0.1854 -0.1872 -0.5613 34814TIP3 OH261015 10.483 5.498 12.697 -0.0365 -0.0197 0.0508 34814TIP3 H161016 10.545 5.463 12.633 -1.4512 -0.0107 -1.3773 34814TIP3 H261017 10.449 5.422 12.743 -0.1715 -0.1761 -0.3037 34815TIP3 OH261018 4.202 9.478 2.918 -0.2611 0.4546 0.5771 34815TIP3 H161019 4.177 9.567 2.941 -0.8560 -0.2157 2.9039 34815TIP3 H261020 4.243 9.444 2.998 -1.6158 -1.8736 0.3934 34816TIP3 OH261021 7.356 0.141 4.025 0.8403 0.3067 -0.5307 34816TIP3 H161022 7.381 0.096 4.106 -1.7852 0.1440 0.2804 34816TIP3 H261023 7.396 0.089 3.955 -0.5003 -2.2064 0.4731 34817TIP3 OH261024 0.970 7.755 0.659 0.2851 0.2505 -0.1982 34817TIP3 H161025 1.036 7.793 0.718 0.2007 -1.4999 1.0948 34817TIP3 H261026 1.010 7.675 0.625 -0.6102 -0.0466 -0.5916 34818TIP3 OH261027 9.911 8.923 2.197 0.0231 0.2263 0.5521 34818TIP3 H161028 9.829 8.956 2.236 -1.5964 -0.5871 -1.9512 34818TIP3 H261029 9.925 8.839 2.240 0.2599 0.8780 1.8348 34819TIP3 OH261030 4.570 3.220 3.687 0.7373 0.5792 -0.2933 34819TIP3 H161031 4.541 3.266 3.767 0.9966 1.4635 -0.6981 34819TIP3 H261032 4.589 3.131 3.717 0.1846 0.7097 0.5052 34820TIP3 OH261033 1.287 10.838 0.886 0.0994 0.3597 -0.0790 34820TIP3 H161034 1.358 10.859 0.946 0.9419 0.8670 -1.2122 34820TIP3 H261035 1.316 10.758 0.841 0.7624 1.4633 -1.7215 34821TIP3 OH261036 0.476 3.139 11.168 0.1384 -0.0277 0.0430 34821TIP3 H161037 0.421 3.099 11.101 -0.9044 -1.3879 1.5991 34821TIP3 H261038 0.419 3.204 11.210 -0.0618 -0.8920 1.1550 34822TIP3 OH261039 2.758 8.161 12.966 -0.8455 0.1436 0.1199 34822TIP3 H161040 2.770 8.251 12.938 -1.8903 0.4793 0.7384 34822TIP3 H261041 2.665 8.144 12.957 -0.6043 -1.0158 -0.3939 34823TIP3 OH261042 8.635 1.120 2.466 -0.0940 0.0195 -0.3607 34823TIP3 H161043 8.656 1.061 2.539 -0.8016 -1.7185 -1.5048 34823TIP3 H261044 8.563 1.077 2.421 -0.4783 1.6830 -1.3953 34824TIP3 OH261045 11.026 9.783 2.033 0.3557 0.2733 -0.2306 34824TIP3 H161046 11.062 9.732 2.106 0.8132 -0.2523 -0.8142 34824TIP3 H261047 11.103 9.819 1.989 0.0299 1.7863 0.3790 34825TIP3 OH261048 9.493 7.619 4.222 0.1751 0.4369 0.1198 34825TIP3 H161049 9.495 7.524 4.236 -0.7915 -0.2272 -3.2257 34825TIP3 H261050 9.403 7.636 4.194 0.1204 2.5179 1.4405 34826TIP3 OH261051 2.568 6.065 3.140 0.2003 -0.8101 0.0059 34826TIP3 H161052 2.658 6.077 3.109 0.2889 0.5534 0.7209 34826TIP3 H261053 2.563 6.118 3.219 -1.6416 0.3399 -0.8201 34827TIP3 OH261054 4.065 11.485 4.692 -0.7858 -0.0710 0.4188 34827TIP3 H161055 4.096 11.530 4.770 -0.2983 -1.9738 1.3903 34827TIP3 H261056 3.986 11.439 4.720 0.9360 -3.1480 0.7346 34828TIP3 OH261057 9.718 5.592 10.228 -0.1768 0.1259 0.2166 34828TIP3 H161058 9.773 5.517 10.206 -0.1267 0.5947 -1.3860 34828TIP3 H261059 9.727 5.601 10.323 -1.3541 -2.7888 0.7089 34829TIP3 OH261060 5.646 0.904 13.074 0.3136 -0.0770 -0.6399 34829TIP3 H161061 5.601 0.943 13.149 1.9295 -0.5640 0.6365 34829TIP3 H261062 5.577 0.893 13.008 -1.5849 -1.3770 1.4247 34830TIP3 OH261063 4.758 0.105 0.490 0.1498 0.8334 0.3711 34830TIP3 H161064 4.745 0.181 0.433 -0.1115 0.4896 -0.0344 34830TIP3 H261065 4.815 0.137 0.560 3.0160 0.5436 -1.6439 34831TIP3 OH261066 11.109 7.360 4.524 0.1771 0.0550 -0.2220 34831TIP3 H161067 11.066 7.306 4.457 -0.0861 -0.8076 0.6230 34831TIP3 H261068 11.084 7.450 4.502 1.1718 -0.0664 -2.0537 34832TIP3 OH261069 6.391 11.597 0.750 0.3310 -0.0287 0.0814 34832TIP3 H161070 6.470 11.630 0.793 0.1441 1.4568 -0.6586 34832TIP3 H261071 6.344 11.549 0.819 0.4011 1.6670 1.3676 34833TIP3 OH261072 1.943 3.957 2.592 -0.0912 0.3500 0.4814 34833TIP3 H161073 2.009 4.025 2.598 -0.9936 1.7875 -3.0473 34833TIP3 H261074 1.979 3.894 2.530 -0.7424 -0.5143 0.9555 34834TIP3 OH261075 2.482 8.535 4.320 0.1954 0.1489 -0.1291 34834TIP3 H161076 2.458 8.480 4.394 -0.0452 0.9509 0.3973 34834TIP3 H261077 2.574 8.514 4.304 -0.0898 -0.9628 -0.4371 34835TIP3 OH261078 0.326 4.537 4.554 -0.1604 0.9123 0.0936 34835TIP3 H161079 0.278 4.547 4.636 1.5781 0.3010 1.2427 34835TIP3 H261080 0.282 4.595 4.493 -0.2323 3.0647 2.0489 34836TIP3 OH261081 7.538 1.870 13.171 -0.4226 0.5602 0.1760 34836TIP3 H161082 7.446 1.845 13.179 -0.7362 1.7607 0.4743 34836TIP3 H261083 7.567 1.885 13.261 -0.5786 2.3411 -0.0367 34837TIP3 OH261084 1.532 6.894 2.678 0.0512 -0.0664 -0.2343 34837TIP3 H161085 1.494 6.924 2.595 1.5625 0.3194 -0.8179 34837TIP3 H261086 1.620 6.931 2.679 0.3972 -0.8595 1.1052 34838TIP3 OH261087 1.853 8.658 9.423 0.6387 -0.1781 -0.1122 34838TIP3 H161088 1.849 8.651 9.518 3.6533 -0.1584 0.1256 34838TIP3 H261089 1.852 8.568 9.392 -1.2020 -0.1725 -0.1958 34839TIP3 OH261090 2.786 11.076 4.748 0.0109 0.3792 0.3185 34839TIP3 H161091 2.864 11.075 4.803 -0.7989 1.4812 1.5595 34839TIP3 H261092 2.718 11.116 4.803 -1.0459 0.8044 -1.2137 34840TIP3 OH261093 8.034 7.302 4.759 0.4789 0.3771 -0.4483 34840TIP3 H161094 8.010 7.352 4.837 0.2534 -0.1827 -0.1618 34840TIP3 H261095 7.953 7.295 4.709 0.4208 -0.0464 -0.2970 34841TIP3 OH261096 7.449 1.059 2.280 -0.4346 -0.1041 -0.0487 34841TIP3 H161097 7.534 1.016 2.287 0.3375 1.1329 -1.3203 34841TIP3 H261098 7.387 0.988 2.261 0.4764 -0.8772 -0.2027 34842TIP3 OH261099 5.886 6.237 2.794 0.5828 0.3178 0.3016 34842TIP3 H161100 5.915 6.316 2.747 -1.0050 0.3721 -0.6604 34842TIP3 H261101 5.953 6.223 2.860 3.4148 -0.2219 -2.4170 34843TIP3 OH261102 6.597 3.749 4.514 0.4333 0.0858 0.0893 34843TIP3 H161103 6.627 3.658 4.520 -0.5472 -0.2731 -0.3207 34843TIP3 H261104 6.628 3.779 4.429 -0.2906 -0.2577 -0.2980 34844TIP3 OH261105 8.553 1.314 2.040 0.4560 0.0307 0.0760 34844TIP3 H161106 8.493 1.379 2.076 -0.5577 -1.5448 1.3842 34844TIP3 H261107 8.634 1.327 2.089 0.7540 1.2467 -0.7081 34845TIP3 OH261108 1.187 3.166 2.918 0.1573 -0.0680 -0.3101 34845TIP3 H161109 1.208 3.258 2.904 1.3539 -0.0736 1.1718 34845TIP3 H261110 1.206 3.150 3.011 0.4403 -1.9177 -0.6370 34846TIP3 OH261111 3.594 4.778 3.853 0.5814 -0.5465 -0.1207 34846TIP3 H161112 3.542 4.702 3.826 -0.7798 0.0344 0.7747 34846TIP3 H261113 3.681 4.761 3.817 0.0076 -1.9682 -0.9249 34847TIP3 OH261114 9.886 7.802 2.606 0.1350 0.1680 -0.4828 34847TIP3 H161115 9.907 7.877 2.550 -0.8748 -0.8117 -2.2741 34847TIP3 H261116 9.893 7.726 2.547 -0.5553 -0.9557 0.8354 34848TIP3 OH261117 10.796 3.541 11.501 0.5058 -0.2370 0.0462 34848TIP3 H161118 10.746 3.483 11.557 0.9264 -1.9400 -1.2652 34848TIP3 H261119 10.734 3.610 11.476 -0.4998 -1.0197 0.3195 34849TIP3 OH261120 10.444 8.422 1.231 0.4106 -0.0690 0.2132 34849TIP3 H161121 10.455 8.328 1.241 -0.1786 -0.0056 1.7051 34849TIP3 H261122 10.380 8.431 1.159 1.1041 -0.7611 -0.5061 34850TIP3 OH261123 7.309 7.230 1.858 0.1377 -0.3848 -0.2746 34850TIP3 H161124 7.238 7.293 1.866 0.4296 0.1008 -1.4157 34850TIP3 H261125 7.362 7.244 1.936 0.7304 1.4579 -0.9671 34851TIP3 OH261126 6.502 2.756 11.507 -0.0172 0.4417 0.2194 34851TIP3 H161127 6.541 2.839 11.534 1.4117 0.4196 -1.5614 34851TIP3 H261128 6.574 2.693 11.513 -0.4992 -0.1894 -0.5216 34852TIP3 OH261129 0.296 4.555 0.003 0.0865 0.7726 0.5110 34852TIP3 H161130 0.373 4.595 0.043 0.5721 -0.3717 0.7601 34852TIP3 H261131 0.229 4.557 0.071 0.4976 0.0470 0.9474 34853TIP3 OH261132 10.279 4.395 2.698 -0.1553 -0.3210 0.2770 34853TIP3 H161133 10.266 4.331 2.768 1.0498 -3.6228 -2.2195 34853TIP3 H261134 10.374 4.406 2.692 -0.3156 4.0241 2.3311 34854TIP3 OH261135 8.878 2.024 2.658 0.5664 -0.0353 -0.2626 34854TIP3 H161136 8.931 2.005 2.581 0.0639 -0.4173 -0.5241 34854TIP3 H261137 8.817 2.092 2.629 1.3725 0.9110 0.2399 34855TIP3 OH261138 8.234 1.579 2.634 -0.2080 0.1720 0.2368 34855TIP3 H161139 8.154 1.530 2.615 -0.4848 0.7738 -0.2001 34855TIP3 H261140 8.203 1.665 2.663 0.2780 0.3828 0.1407 34856TIP3 OH261141 3.287 3.397 4.525 -0.4975 0.5302 -0.4917 34856TIP3 H161142 3.202 3.431 4.553 0.8086 0.5878 4.3529 34856TIP3 H261143 3.342 3.475 4.514 0.0533 0.4071 1.1279 34857TIP3 OH261144 7.486 3.208 1.610 -0.0525 -0.0059 0.3367 34857TIP3 H161145 7.453 3.120 1.593 -0.1390 -0.3144 1.9968 34857TIP3 H261146 7.444 3.235 1.691 0.1052 1.5077 -0.0596 34858TIP3 OH261147 3.499 5.033 3.463 0.5637 -0.5428 0.7888 34858TIP3 H161148 3.436 5.033 3.391 1.1253 -0.5462 0.2871 34858TIP3 H261149 3.575 4.987 3.428 0.9633 -0.2626 1.2771 34859TIP3 OH261150 7.697 3.988 2.899 0.2298 -0.7016 -0.7130 34859TIP3 H161151 7.716 3.908 2.947 1.8028 0.2360 0.3138 34859TIP3 H261152 7.617 4.022 2.938 1.2031 -0.2248 0.9489 34860TIP3 OH261153 2.067 7.758 12.248 -0.2915 -0.5948 -0.0690 34860TIP3 H161154 1.998 7.765 12.314 -0.8000 1.2125 -0.7365 34860TIP3 H261155 2.129 7.695 12.285 -0.8875 -0.1377 1.8245 34861TIP3 OH261156 2.844 1.724 3.120 -0.0916 -0.2293 -0.1079 34861TIP3 H161157 2.914 1.779 3.085 -0.3787 -0.7153 -1.5364 34861TIP3 H261158 2.889 1.648 3.157 0.3091 0.9235 1.8910 34862TIP3 OH261159 6.659 3.052 0.031 -0.5789 -0.7438 -0.6317 34862TIP3 H161160 6.632 2.963 0.008 -1.7790 0.1105 -2.8092 34862TIP3 H261161 6.754 3.046 0.043 -0.7322 -2.4398 0.0858 34863TIP3 OH261162 9.953 4.527 4.258 0.1598 -0.4506 -0.5432 34863TIP3 H161163 9.887 4.573 4.206 -0.2584 -0.5424 -0.0949 34863TIP3 H261164 10.009 4.597 4.292 -2.6837 0.2605 3.3447 34864TIP3 OH261165 7.115 3.246 12.518 0.2314 0.3113 0.0912 34864TIP3 H161166 7.150 3.213 12.601 -0.4465 1.6594 0.9441 34864TIP3 H261167 7.057 3.317 12.543 -0.4643 0.3481 -1.5188 34865TIP3 OH261168 7.275 4.119 11.945 -0.1476 0.2668 0.0450 34865TIP3 H161169 7.279 4.071 11.862 0.8215 1.8767 -0.8916 34865TIP3 H261170 7.338 4.074 12.002 -0.8873 -0.9048 -0.0340 34866TIP3 OH261171 9.492 5.017 3.172 0.5075 -0.3594 -0.4098 34866TIP3 H161172 9.551 5.009 3.098 1.7484 0.5503 0.4446 34866TIP3 H261173 9.549 5.018 3.249 -0.5644 1.0780 0.4200 34867TIP3 OH261174 10.447 6.551 2.221 0.8443 0.3940 0.0600 34867TIP3 H161175 10.471 6.541 2.313 0.9653 -0.0310 -0.0130 34867TIP3 H261176 10.370 6.495 2.210 1.2835 -0.1617 -0.2689 34868TIP3 OH261177 3.303 3.402 1.348 -0.4437 -0.1334 0.0228 34868TIP3 H161178 3.298 3.307 1.339 -0.1290 -0.2196 0.7212 34868TIP3 H261179 3.243 3.422 1.420 -0.3528 0.1729 0.0140 34869TIP3 OH261180 8.074 4.889 2.567 0.4258 -0.0056 0.3533 34869TIP3 H161181 8.022 4.871 2.645 -1.5471 -1.2151 -1.1202 34869TIP3 H261182 8.087 4.804 2.526 1.6953 0.5500 -0.4739 34870TIP3 OH261183 9.149 4.946 2.342 -0.4310 -0.1070 -0.0775 34870TIP3 H161184 9.119 4.996 2.267 -0.3642 -1.2924 -0.9216 34870TIP3 H261185 9.148 4.855 2.312 0.9861 -0.4685 0.8810 34871TIP3 OH261186 7.674 5.000 3.397 -0.1496 -0.1544 0.7005 34871TIP3 H161187 7.698 4.925 3.452 -1.3253 -0.1836 1.2078 34871TIP3 H261188 7.738 4.999 3.326 1.5671 -0.0010 2.1498 34872TIP3 OH261189 2.696 2.916 4.943 -0.0198 0.0017 0.2232 34872TIP3 H161190 2.694 2.998 4.992 -1.5872 -0.3466 0.7929 34872TIP3 H261191 2.757 2.860 4.991 -0.3681 0.1972 0.8965 34873TIP3 OH261192 7.459 2.799 11.275 -0.3384 -0.3914 -0.6521 34873TIP3 H161193 7.459 2.826 11.183 -4.9964 -0.5543 -0.8974 34873TIP3 H261194 7.463 2.881 11.324 -1.3660 -0.0574 -1.1065 34874TIP3 OH261195 1.906 9.464 11.265 -0.1583 0.6541 -0.4660 34874TIP3 H161196 1.933 9.546 11.307 1.4195 -0.0905 0.0527 34874TIP3 H261197 1.935 9.396 11.325 -0.3919 -0.3357 -1.4460 34875TIP3 OH261198 1.759 3.177 13.354 0.9908 -0.2613 -0.0162 34875TIP3 H161199 1.683 3.179 13.295 0.1143 -1.6349 1.0247 34875TIP3 H261200 1.768 3.268 13.384 -1.1976 -0.3252 1.0068 34876TIP3 OH261201 6.756 6.227 3.281 0.3221 -0.1893 0.2593 34876TIP3 H161202 6.814 6.288 3.236 -1.3640 0.6506 -0.8892 34876TIP3 H261203 6.812 6.154 3.305 2.0120 0.9485 -0.0406 34877TIP3 OH261204 1.231 7.471 1.474 0.2367 -0.6320 0.1883 34877TIP3 H161205 1.190 7.535 1.533 0.5075 0.4141 -0.7243 34877TIP3 H261206 1.174 7.469 1.398 1.3129 0.0858 -0.6672 34878TIP3 OH261207 5.094 0.618 1.675 -0.2821 0.2027 -1.0044 34878TIP3 H161208 5.188 0.627 1.659 -0.3963 0.6866 -1.4511 34878TIP3 H261209 5.064 0.707 1.694 -0.7465 0.1494 -1.4389 34879TIP3 OH261210 2.373 3.554 2.264 0.2621 -0.3273 -0.2942 34879TIP3 H161211 2.433 3.628 2.261 -0.7610 0.4938 -1.2372 34879TIP3 H261212 2.341 3.546 2.174 -2.3431 0.3606 0.4937 34880TIP3 OH261213 11.239 4.160 9.846 0.9053 -0.4651 -0.5040 34880TIP3 H161214 11.322 4.181 9.888 1.3624 0.6964 -1.9265 34880TIP3 H261215 11.173 4.180 9.912 1.6929 -0.6229 0.3573 34881TIP3 OH261216 9.830 9.688 2.090 -0.7191 0.1042 -0.2580 34881TIP3 H161217 9.907 9.647 2.053 -1.1024 -2.0640 1.1350 34881TIP3 H261218 9.864 9.756 2.148 -0.0471 1.4823 -2.1675 34882TIP3 OH261219 5.845 5.901 5.097 0.3777 -0.4611 -0.0413 34882TIP3 H161220 5.784 5.838 5.136 0.1352 -0.1909 0.0202 34882TIP3 H261221 5.932 5.869 5.122 0.2395 -0.5343 0.3415 34883TIP3 OH261222 3.415 6.913 11.730 0.0095 -0.1547 -0.2389 34883TIP3 H161223 3.394 6.823 11.756 0.0938 -0.2809 -0.6028 34883TIP3 H261224 3.498 6.932 11.774 0.1672 -0.3790 -0.4351 34884TIP3 OH261225 9.083 5.522 1.982 -0.3295 -0.2739 -0.7739 34884TIP3 H161226 9.045 5.521 1.894 1.0592 1.0201 -1.4302 34884TIP3 H261227 9.166 5.569 1.972 0.8271 -1.8351 0.8448 34885TIP3 OH261228 5.737 8.890 3.611 -0.2602 -0.0007 -0.4317 34885TIP3 H161229 5.651 8.871 3.648 0.4825 -1.3369 0.7114 34885TIP3 H261230 5.728 8.869 3.518 -1.2297 0.1339 -0.3777 34886TIP3 OH261231 4.197 1.674 3.323 -0.0573 0.6324 -0.5899 34886TIP3 H161232 4.181 1.757 3.279 -0.6060 0.8664 0.0319 34886TIP3 H261233 4.123 1.619 3.298 -0.1188 0.6070 -0.3575 34887TIP3 OH261234 3.978 7.196 5.139 -0.8542 -0.2659 -0.0809 34887TIP3 H161235 3.980 7.109 5.177 -0.7054 -0.3018 -0.1706 34887TIP3 H261236 3.892 7.231 5.164 -0.0499 0.4279 1.8764 34888TIP3 OH261237 4.214 5.283 1.782 -0.1901 0.5671 -0.2894 34888TIP3 H161238 4.233 5.228 1.706 3.2179 1.6733 -0.3941 34888TIP3 H261239 4.180 5.364 1.745 -1.0785 0.1605 -0.4027 34889TIP3 OH261240 7.935 0.115 2.319 -0.3283 -0.3328 0.5114 34889TIP3 H161241 7.875 0.041 2.323 -0.2161 -0.5351 -0.8893 34889TIP3 H261242 7.885 0.184 2.276 -0.5692 0.5738 2.1732 34890TIP3 OH261243 0.249 9.450 4.486 -0.3389 -0.0755 0.5310 34890TIP3 H161244 0.296 9.430 4.405 -1.1390 -0.1205 0.0744 34890TIP3 H261245 0.198 9.372 4.504 0.4985 -0.4197 1.5758 34891TIP3 OH261246 10.115 8.877 4.793 -0.2639 0.9123 -0.1901 34891TIP3 H161247 10.053 8.806 4.810 -0.5875 0.7163 -1.9697 34891TIP3 H261248 10.086 8.948 4.849 -1.0498 0.2510 0.2708 34892TIP3 OH261249 0.546 3.251 12.755 -0.4606 0.1290 0.2614 34892TIP3 H161250 0.608 3.179 12.748 -0.2934 -0.0712 2.7774 34892TIP3 H261251 0.483 3.236 12.685 0.8342 -1.1503 -0.6903 34893TIP3 OH261252 3.903 7.944 4.288 0.5947 0.6912 0.0912 34893TIP3 H161253 3.827 7.886 4.280 1.1503 0.1076 -1.1166 34893TIP3 H261254 3.897 7.978 4.378 -0.5808 -0.0484 0.3205 34894TIP3 OH261255 7.163 7.811 13.530 -0.0378 -0.1574 -0.0684 34894TIP3 H161256 7.174 7.760 13.610 1.0380 0.7871 0.4052 34894TIP3 H261257 7.250 7.846 13.511 -0.2194 -0.5582 -1.8047 34895TIP3 OH261258 3.116 7.574 3.708 0.0480 0.7153 -0.4936 34895TIP3 H161259 3.177 7.588 3.781 0.4139 1.0817 -0.8584 34895TIP3 H261260 3.161 7.512 3.650 -0.6392 -0.3037 0.0402 34896TIP3 OH261261 4.394 8.485 2.669 0.1020 -0.1734 0.3600 34896TIP3 H161262 4.456 8.480 2.596 0.6286 1.3602 0.6634 34896TIP3 H261263 4.339 8.560 2.648 -0.2895 -0.2364 1.1364 34897TIP3 OH261264 4.831 9.073 3.252 0.1025 0.0661 0.0333 34897TIP3 H161265 4.821 8.990 3.204 2.4842 1.0102 -2.4150 34897TIP3 H261266 4.744 9.113 3.249 -0.3170 -0.8376 -1.8631 34898TIP3 OH261267 6.447 8.186 9.118 0.1027 0.3682 0.1066 34898TIP3 H161268 6.523 8.218 9.167 -1.4215 1.1979 2.0363 34898TIP3 H261269 6.408 8.264 9.079 -0.4603 0.1141 0.1561 34899TIP3 OH261270 8.912 6.575 11.938 0.5976 0.3418 0.0132 34899TIP3 H161271 8.901 6.510 12.007 1.4871 0.1143 -0.0519 34899TIP3 H261272 8.829 6.572 11.890 -0.2124 0.8361 1.3329 34900TIP3 OH261273 4.101 11.200 2.170 -0.3852 -0.3158 0.1684 34900TIP3 H161274 4.107 11.184 2.076 0.0615 2.7574 -0.4482 34900TIP3 H261275 4.191 11.220 2.196 -0.8636 1.3864 0.6405 34901TIP3 OH261276 2.963 8.508 0.783 0.1687 -0.2772 -0.2929 34901TIP3 H161277 3.053 8.477 0.793 0.1189 -0.7170 -1.1406 34901TIP3 H261278 2.915 8.432 0.751 -0.5637 -0.1132 0.3854 34902TIP3 OH261279 11.098 9.174 12.281 -0.1586 0.5654 -0.4139 34902TIP3 H161280 11.024 9.114 12.274 1.4414 -1.5029 -0.5443 34902TIP3 H261281 11.104 9.193 12.375 -0.5322 0.3070 -0.3345 34903TIP3 OH261282 1.810 1.644 4.274 0.2714 0.6932 0.8961 34903TIP3 H161283 1.732 1.688 4.241 0.7152 1.0681 0.3378 34903TIP3 H261284 1.864 1.629 4.196 1.0273 0.9802 1.3568 34904TIP3 OH261285 2.960 7.900 4.742 -0.7670 -0.0380 -0.6949 34904TIP3 H161286 2.915 7.974 4.781 1.4892 0.5244 1.0961 34904TIP3 H261287 2.925 7.823 4.788 -0.0468 0.3863 0.6310 34905TIP3 OH261288 0.184 9.628 12.801 0.2784 0.0103 -0.0829 34905TIP3 H161289 0.274 9.600 12.821 0.4985 0.8947 0.2033 34905TIP3 H261290 0.193 9.718 12.771 -0.4461 -0.1289 -0.7527 34906TIP3 OH261291 4.869 3.785 0.799 0.2670 -0.3433 -0.6126 34906TIP3 H161292 4.915 3.861 0.835 -0.5399 -0.0475 -0.1685 34906TIP3 H261293 4.787 3.821 0.765 -0.2383 -1.0523 -0.1588 34907TIP3 OH261294 0.907 10.316 1.374 -0.3225 0.0736 0.0256 34907TIP3 H161295 0.997 10.299 1.345 -0.0077 0.7388 0.5890 34907TIP3 H261296 0.909 10.406 1.407 -0.2696 -1.0154 3.4001 34908TIP3 OH261297 1.638 3.355 3.911 0.1425 -0.4606 0.5958 34908TIP3 H161298 1.682 3.314 3.985 -1.5193 -2.5361 0.5498 34908TIP3 H261299 1.699 3.345 3.838 1.6138 1.2217 1.5307 34909TIP3 OH261300 2.444 8.940 1.903 0.0603 -0.1503 0.1075 34909TIP3 H161301 2.533 8.956 1.935 -0.2832 -0.5432 1.3212 34909TIP3 H261302 2.441 8.983 1.818 0.7551 1.7565 0.9892 34910TIP3 OH261303 3.508 3.524 1.673 0.2381 -0.0818 0.5112 34910TIP3 H161304 3.580 3.463 1.688 0.6227 0.5644 1.4588 34910TIP3 H261305 3.537 3.606 1.714 -0.5786 0.5144 -0.0560 34911TIP3 OH261306 8.460 4.646 4.171 -0.0444 0.7075 -0.5196 34911TIP3 H161307 8.449 4.626 4.078 0.3816 2.0861 -0.8807 34911TIP3 H261308 8.506 4.569 4.206 -0.4208 0.0739 -1.3818 34912TIP3 OH261309 0.900 5.848 0.992 0.5893 0.2021 0.1777 34912TIP3 H161310 0.848 5.865 0.914 -2.5948 5.4785 2.9002 34912TIP3 H261311 0.871 5.762 1.023 -2.3823 0.5030 -1.4807 34913TIP3 OH261312 10.462 1.162 11.371 0.0921 -0.2218 -0.0013 34913TIP3 H161313 10.425 1.099 11.310 -0.4468 -0.2752 0.3771 34913TIP3 H261314 10.549 1.129 11.390 0.2041 -0.2920 -0.6118 34914TIP3 OH261315 3.014 5.899 12.337 -0.1034 0.6130 -0.1758 34914TIP3 H161316 2.940 5.908 12.277 -1.0147 -0.8270 0.6476 34914TIP3 H261317 3.089 5.880 12.281 -0.5462 1.1343 -0.9655 34915TIP3 OH261318 5.929 8.063 3.347 -0.3614 -0.0056 0.2068 34915TIP3 H161319 5.887 8.084 3.431 -1.3995 -0.0120 -0.2909 34915TIP3 H261320 5.857 8.065 3.284 0.4881 0.5240 -0.7743 34916TIP3 OH261321 3.118 8.882 10.874 -0.0667 0.2407 0.0612 34916TIP3 H161322 3.124 8.975 10.851 -1.5408 0.6748 1.2767 34916TIP3 H261323 3.025 8.861 10.869 -0.0668 -0.5252 2.1047 34917TIP3 OH261324 2.385 3.842 9.609 0.0489 0.3597 -0.6462 34917TIP3 H161325 2.374 3.895 9.688 2.0239 -0.5934 0.3301 34917TIP3 H261326 2.436 3.896 9.550 0.6914 0.1592 -0.2807 34918TIP3 OH261327 6.248 6.177 0.632 -0.5108 -0.2484 -0.0672 34918TIP3 H161328 6.173 6.199 0.578 0.3552 -1.7835 -1.9788 34918TIP3 H261329 6.254 6.082 0.629 0.8982 -0.2269 0.8934 34919TIP3 OH261330 4.826 3.046 2.362 -0.4498 -0.0929 0.8227 34919TIP3 H161331 4.761 3.008 2.303 -0.5386 -1.3973 1.7117 34919TIP3 H261332 4.818 3.140 2.349 -0.2922 -0.3371 -1.4008 34920TIP3 OH261333 7.379 6.035 2.707 0.5672 -0.2807 -0.8485 34920TIP3 H161334 7.370 5.987 2.625 -1.8289 0.5893 -1.1755 34920TIP3 H261335 7.290 6.041 2.741 1.1955 1.3648 0.6793 34921TIP3 OH261336 6.932 6.905 10.947 -0.4940 0.0304 0.3279 34921TIP3 H161337 6.848 6.949 10.931 -0.9165 -0.8384 0.0861 34921TIP3 H261338 6.931 6.831 10.887 0.7421 0.3745 -0.1341 34922TIP3 OH261339 2.210 1.498 2.694 0.0715 -0.1546 -0.6608 34922TIP3 H161340 2.177 1.417 2.655 -0.5656 -0.3275 0.2273 34922TIP3 H261341 2.301 1.478 2.716 0.4121 -0.0918 -1.9342 34923TIP3 OH261342 8.419 1.910 12.622 0.2361 -0.4502 0.4525 34923TIP3 H161343 8.361 1.836 12.601 0.7747 -0.7291 -0.0712 34923TIP3 H261344 8.403 1.973 12.551 0.1134 -0.2546 0.6525 34924TIP3 OH261345 5.288 2.092 13.446 -0.0560 -0.0690 -0.3682 34924TIP3 H161346 5.315 2.000 13.456 1.3841 0.4456 0.7489 34924TIP3 H261347 5.261 2.098 13.354 -0.1888 -1.6031 -0.4655 34925TIP3 OH261348 7.296 7.086 2.820 0.6005 0.2441 -0.3196 34925TIP3 H161349 7.309 7.011 2.878 0.4040 1.0782 0.8385 34925TIP3 H261350 7.218 7.064 2.768 1.3562 -0.9386 -1.0045 34926TIP3 OH261351 9.035 10.137 4.839 0.0591 0.2737 -0.1894 34926TIP3 H161352 8.966 10.200 4.861 -1.3865 0.2979 -3.9997 34926TIP3 H261353 8.989 10.066 4.795 2.2382 -1.0015 -0.5182 34927TIP3 OH261354 5.691 0.032 0.544 0.7667 -0.1123 0.4170 34927TIP3 H161355 5.673 -0.039 0.483 2.9274 -0.3917 0.0178 34927TIP3 H261356 5.777 0.064 0.519 -0.9350 4.1836 -0.8511 34928TIP3 OH261357 11.475 8.441 1.890 -0.6364 -0.2147 -0.3352 34928TIP3 H161358 11.418 8.506 1.931 -1.0793 -0.1202 -1.0803 34928TIP3 H261359 11.417 8.388 1.835 -0.1343 -0.6378 -0.4778 34929TIP3 OH261360 5.793 3.737 1.294 0.1563 0.3391 0.1699 34929TIP3 H161361 5.814 3.671 1.360 -1.4767 2.1537 2.7405 34929TIP3 H261362 5.764 3.687 1.218 0.5200 -1.8909 1.4061 34930TIP3 OH261363 3.171 6.280 0.881 -0.0359 -0.0193 0.4604 34930TIP3 H161364 3.208 6.300 0.967 -2.0356 -1.2231 1.6927 34930TIP3 H261365 3.237 6.227 0.838 1.1226 0.8324 1.1143 34931TIP3 OH261366 7.144 3.375 3.199 -0.1338 0.4703 -0.1280 34931TIP3 H161367 7.218 3.350 3.255 -1.6823 0.7999 2.1825 34931TIP3 H261368 7.086 3.299 3.200 -0.1174 0.4120 -1.5005 34932TIP3 OH261369 6.988 2.229 2.903 0.1012 0.1857 0.5008 34932TIP3 H161370 7.032 2.254 2.984 0.9378 4.0712 -0.9542 34932TIP3 H261371 6.953 2.311 2.868 -3.4760 -1.8519 -1.3160 34933TIP3 OH261372 6.213 6.311 0.872 -1.0358 0.2233 0.0974 34933TIP3 H161373 6.256 6.279 0.951 -1.3035 0.7958 0.4852 34933TIP3 H261374 6.224 6.241 0.808 -1.8464 -0.7592 0.9961 34934TIP3 OH261375 1.726 5.379 11.031 -0.4205 0.3959 -0.1353 34934TIP3 H161376 1.689 5.462 11.060 -0.8930 -0.4200 1.8073 34934TIP3 H261377 1.662 5.344 10.969 -1.2665 0.5587 0.6235 34935TIP3 OH261378 3.028 1.099 1.642 0.0853 0.4606 0.1801 34935TIP3 H161379 3.082 1.024 1.664 0.0186 -0.1062 -1.4758 34935TIP3 H261380 3.061 1.128 1.557 -1.2558 1.0054 -0.1768 34936TIP3 OH261381 1.816 9.168 2.112 -0.4424 0.0169 0.0619 34936TIP3 H161382 1.854 9.109 2.047 0.1969 -0.0801 0.5158 34936TIP3 H261383 1.773 9.236 2.061 2.4506 1.5524 -0.5242 34937TIP3 OH261384 3.781 3.419 13.027 -0.3682 0.1849 0.4687 34937TIP3 H161385 3.723 3.348 13.056 -0.1351 0.1382 0.8311 34937TIP3 H261386 3.860 3.373 12.997 -0.0455 0.3111 1.1113 34938TIP3 OH261387 10.544 5.351 0.179 -0.1674 -0.2973 0.4473 34938TIP3 H161388 10.603 5.324 0.250 0.6978 -0.4112 -0.3035 34938TIP3 H261389 10.597 5.345 0.100 -0.8891 0.6092 -0.1187 34939TIP3 OH261390 10.190 10.884 0.224 -0.2224 0.0600 0.0243 34939TIP3 H161391 10.101 10.864 0.252 -0.8778 0.7826 -1.4368 34939TIP3 H261392 10.238 10.899 0.305 -1.0997 -1.6171 0.8924 34940TIP3 OH261393 10.172 3.028 2.773 -0.4821 -0.0264 0.2085 34940TIP3 H161394 10.109 2.966 2.736 -1.1182 0.7534 -0.0364 34940TIP3 H261395 10.146 3.113 2.739 -0.0624 0.4834 1.1085 34941TIP3 OH261396 1.720 6.363 3.379 0.0597 -0.5389 0.1161 34941TIP3 H161397 1.776 6.365 3.458 -1.4101 0.1233 1.1832 34941TIP3 H261398 1.763 6.300 3.322 2.1896 0.2938 0.6604 34942TIP3 OH261399 5.007 3.777 11.119 0.3744 -0.0522 -0.0131 34942TIP3 H161400 4.939 3.810 11.061 0.7384 -0.8684 -0.9232 34942TIP3 H261401 5.089 3.814 11.085 0.2671 3.0491 2.5528 34943TIP3 OH261402 9.161 3.245 1.907 -0.3946 0.1283 -0.1182 34943TIP3 H161403 9.199 3.174 1.959 -0.0312 -0.1343 -0.7281 34943TIP3 H261404 9.095 3.202 1.853 -0.0312 0.2122 -0.6378 34944TIP3 OH261405 8.588 3.876 12.770 0.6266 0.3200 -0.0932 34944TIP3 H161406 8.649 3.927 12.823 0.1422 0.6193 0.1896 34944TIP3 H261407 8.598 3.787 12.802 2.0847 0.0678 -1.1601 34945TIP3 OH261408 4.487 4.618 4.244 -0.0066 0.1826 0.4197 34945TIP3 H161409 4.510 4.709 4.266 -0.5379 0.2619 0.6723 34945TIP3 H261410 4.530 4.602 4.160 2.8418 -0.4319 1.9151 34946TIP3 OH261411 7.443 7.318 2.093 0.0102 -0.1290 0.2355 34946TIP3 H161412 7.392 7.397 2.077 1.6953 1.2073 1.1729 34946TIP3 H261413 7.533 7.342 2.071 0.3265 -2.4394 -1.4572 34947TIP3 OH261414 11.428 6.032 0.768 0.0336 -0.0652 -0.4071 34947TIP3 H161415 11.397 6.037 0.859 -1.0563 -2.0356 -0.6169 34947TIP3 H261416 11.523 6.023 0.775 -0.2194 -3.0020 0.7592 34948TIP3 OH261417 2.686 5.078 0.251 0.4408 0.1491 0.4082 34948TIP3 H161418 2.647 5.079 0.339 -0.0098 0.0949 0.2132 34948TIP3 H261419 2.692 5.170 0.226 0.4413 0.1577 0.4390 34949TIP3 OH261420 10.033 6.109 12.233 0.2789 0.1443 -0.2032 34949TIP3 H161421 10.022 6.021 12.269 2.8765 0.2558 1.1717 34949TIP3 H261422 10.047 6.096 12.139 0.2502 -0.8601 -0.0732 34950TIP3 OH261423 1.844 6.158 1.315 -0.1457 0.2904 0.2647 34950TIP3 H161424 1.790 6.235 1.334 0.9065 0.9250 0.7966 34950TIP3 H261425 1.792 6.084 1.346 -0.0815 1.0032 2.1916 34951TIP3 OH261426 11.022 8.039 1.878 0.5283 -0.2529 0.5300 34951TIP3 H161427 11.087 7.979 1.914 0.9486 -0.2258 -0.1658 34951TIP3 H261428 11.066 8.081 1.804 -0.6130 -1.0029 -0.6115 34952TIP3 OH261429 7.197 4.760 1.793 -0.2889 0.0444 -0.1006 34952TIP3 H161430 7.156 4.846 1.784 -0.6544 0.0948 1.6178 34952TIP3 H261431 7.134 4.699 1.753 -0.3353 0.5096 -0.7373 34953TIP3 OH261432 4.367 9.552 4.539 -0.3486 -0.0311 0.0514 34953TIP3 H161433 4.462 9.546 4.536 -0.2763 1.1938 -1.1466 34953TIP3 H261434 4.342 9.503 4.617 1.5627 2.7384 2.6548 34954TIP3 OH261435 7.226 7.375 2.787 0.4280 -0.3238 -0.6407 34954TIP3 H161436 7.219 7.365 2.882 -0.2658 0.4651 -0.5965 34954TIP3 H261437 7.228 7.285 2.754 0.4877 -0.6075 0.1059 34955TIP3 OH261438 2.406 3.314 3.727 0.0952 0.3396 0.2469 34955TIP3 H161439 2.415 3.382 3.660 0.3123 -0.1610 -0.2368 34955TIP3 H261440 2.449 3.351 3.804 0.0539 0.8217 0.0462 34956TIP3 OH261441 8.573 10.092 13.001 0.0417 -1.1733 -0.4963 34956TIP3 H161442 8.607 10.109 12.913 1.8627 2.0603 0.6598 34956TIP3 H261443 8.634 10.028 13.038 0.2435 -1.2984 -1.0367 34957TIP3 OH261444 2.532 5.646 2.512 -0.1439 -0.0993 1.0578 34957TIP3 H161445 2.617 5.658 2.554 -0.7389 0.5408 2.1502 34957TIP3 H261446 2.476 5.610 2.582 -0.7429 -0.5872 0.3369 34958TIP3 OH261447 11.358 2.560 8.423 -0.1683 -0.6341 -0.9979 34958TIP3 H161448 11.263 2.565 8.416 -0.1630 -1.4623 -1.9555 34958TIP3 H261449 11.376 2.539 8.514 -0.7820 1.7750 -0.2610 34959TIP3 OH261450 1.963 9.231 8.487 -0.1046 0.0440 -0.2374 34959TIP3 H161451 1.929 9.172 8.554 0.3485 0.8197 0.6955 34959TIP3 H261452 2.044 9.189 8.457 -0.2858 -0.2839 -0.2733 34960TIP3 OH261453 4.190 5.958 4.257 -0.4130 0.0432 -0.3852 34960TIP3 H161454 4.230 6.029 4.207 -1.3298 0.1018 -1.0598 34960TIP3 H261455 4.252 5.886 4.251 0.2201 0.5755 -0.2531 34961TIP3 OH261456 9.203 11.556 0.716 -0.3237 -0.5300 0.6274 34961TIP3 H161457 9.297 11.556 0.697 -0.7287 -0.5562 -1.6262 34961TIP3 H261458 9.171 11.473 0.681 -1.6174 0.6669 -1.2195 34962TIP3 OH261459 10.790 6.397 0.402 0.3143 0.5816 -0.1840 34962TIP3 H161460 10.771 6.491 0.409 2.2866 0.9299 1.9395 34962TIP3 H261461 10.712 6.353 0.436 -0.4827 1.4402 -0.8511 34963TIP3 OH261462 10.208 5.701 0.117 -0.2928 -1.1095 -1.0937 34963TIP3 H161463 10.114 5.683 0.114 -0.7375 0.6375 0.7237 34963TIP3 H261464 10.217 5.791 0.087 0.6267 -0.7823 0.0997 34964TIP3 OH261465 6.027 5.442 4.353 -0.0712 0.0629 -0.3897 34964TIP3 H161466 5.974 5.384 4.297 -1.1539 1.2781 -0.6546 34964TIP3 H261467 5.963 5.492 4.403 0.8557 -1.3796 2.4290 34965TIP3 OH261468 4.186 8.159 10.980 -0.4168 0.1164 0.0677 34965TIP3 H161469 4.249 8.187 11.047 -1.3206 3.0771 -0.1980 34965TIP3 H261470 4.240 8.119 10.911 0.8130 -0.2285 1.1868 34966TIP3 OH261471 1.674 7.219 3.966 -0.2505 0.2834 -0.4795 34966TIP3 H161472 1.703 7.188 3.880 -1.3836 2.5229 -1.7612 34966TIP3 H261473 1.586 7.253 3.951 -0.6280 0.4085 1.6854 34967TIP3 OH261474 8.168 4.715 13.287 0.8494 -0.2556 0.7949 34967TIP3 H161475 8.200 4.787 13.342 0.7335 -0.2649 0.8742 34967TIP3 H261476 8.235 4.706 13.219 1.2847 -0.6338 1.2667 34968TIP3 OH261477 8.923 7.180 3.662 0.1996 0.2597 -0.2434 34968TIP3 H161478 8.851 7.135 3.705 1.2421 0.1920 1.5119 34968TIP3 H261479 8.881 7.253 3.615 -1.1739 -0.8091 -0.7500 34969TIP3 OH261480 8.701 1.570 1.618 0.1151 -0.2569 0.1102 34969TIP3 H161481 8.795 1.553 1.606 0.3805 0.4486 1.0306 34969TIP3 H261482 8.686 1.556 1.711 -0.3674 1.0526 0.2541 34970TIP3 OH261483 1.994 2.062 4.522 0.1247 -0.1005 0.3751 34970TIP3 H161484 1.904 2.051 4.492 -0.4287 1.4372 1.3301 34970TIP3 H261485 1.996 2.150 4.560 1.9823 -0.1789 0.5684 34971TIP3 OH261486 7.155 3.712 4.449 -0.2716 0.3570 -0.0001 34971TIP3 H161487 7.224 3.660 4.409 0.7276 0.7080 1.2052 34971TIP3 H261488 7.079 3.654 4.449 -0.0782 0.0636 -1.5845 34972TIP3 OH261489 6.441 7.771 11.193 0.3363 -0.4621 0.6013 34972TIP3 H161490 6.436 7.812 11.280 -0.4287 1.4439 -0.2864 34972TIP3 H261491 6.532 7.784 11.166 0.5724 -1.0438 1.1054 34973TIP3 OH261492 8.912 6.385 12.142 -0.3488 0.3945 -0.1998 34973TIP3 H161493 8.917 6.406 12.235 0.1464 1.9188 -0.5488 34973TIP3 H261494 8.872 6.298 12.139 0.8521 -0.2617 1.4924 34974TIP3 OH261495 5.573 5.873 1.241 0.8321 -0.0527 -0.5303 34974TIP3 H161496 5.619 5.856 1.323 -1.2905 3.5740 1.6943 34974TIP3 H261497 5.614 5.953 1.207 -1.2176 1.0700 -0.5102 34975TIP3 OH261498 2.032 9.962 4.299 -0.3798 0.0391 0.1174 34975TIP3 H161499 2.126 9.968 4.319 -0.3476 0.8708 -0.2476 34975TIP3 H261500 2.023 9.998 4.211 -1.1303 0.6439 0.4235 34976TIP3 OH261501 10.960 9.934 10.041 0.6672 1.1913 0.0980 34976TIP3 H161502 10.924 9.847 10.024 -0.3136 1.5118 0.4448 34976TIP3 H261503 11.013 9.954 9.964 2.0671 -0.2880 0.6381 34977TIP3 OH261504 2.637 4.548 3.153 -0.1607 -0.6020 0.7053 34977TIP3 H161505 2.632 4.484 3.224 0.1602 -0.1628 1.1332 34977TIP3 H261506 2.724 4.588 3.163 -0.0688 -0.6068 -0.0030 34978TIP3 OH261507 6.638 5.714 2.606 -0.2466 0.4778 0.3386 34978TIP3 H161508 6.547 5.684 2.614 -1.0600 2.6705 -0.0463 34978TIP3 H261509 6.665 5.684 2.519 -0.5591 -0.2493 0.4816 34979TIP3 OH261510 3.211 8.595 11.088 0.0561 -0.0163 -0.2362 34979TIP3 H161511 3.127 8.555 11.070 0.4152 -0.7729 -0.2574 34979TIP3 H261512 3.193 8.689 11.089 -0.3380 0.0171 -2.8011 34980TIP3 OH261513 0.152 2.778 11.641 0.1439 -0.4488 0.0559 34980TIP3 H161514 0.186 2.866 11.621 -1.1581 -0.0088 -0.3404 34980TIP3 H261515 0.072 2.794 11.691 -0.8502 -1.3545 -1.1877 34981TIP3 OH261516 0.625 5.189 0.624 0.0094 0.5695 0.7440 34981TIP3 H161517 0.626 5.107 0.575 1.2990 1.2024 -0.3397 34981TIP3 H261518 0.535 5.197 0.655 -0.3792 -0.7623 0.0359 34982TIP3 OH261519 1.295 1.654 11.246 0.1716 0.0400 -0.7882 34982TIP3 H161520 1.374 1.602 11.256 -0.4191 -1.2704 -2.4749 34982TIP3 H261521 1.300 1.689 11.157 -0.7190 0.6546 -0.6129 34983TIP3 OH261522 7.629 6.551 4.268 -0.3073 0.0188 -0.7260 34983TIP3 H161523 7.645 6.641 4.296 0.3050 0.2752 -1.8495 34983TIP3 H261524 7.657 6.498 4.342 2.2457 0.6188 -1.1577 34984TIP3 OH261525 3.685 2.991 2.009 0.2013 -0.5635 -0.3818 34984TIP3 H161526 3.656 3.033 1.928 -0.8508 -1.1551 -0.3267 34984TIP3 H261527 3.740 2.918 1.980 0.7777 -0.0856 -0.5178 34985TIP3 OH261528 1.603 7.189 3.252 -0.4308 0.5519 -0.4355 34985TIP3 H161529 1.678 7.248 3.265 0.8051 -1.0774 0.1071 34985TIP3 H261530 1.595 7.142 3.335 0.0705 -1.6424 -1.5486 34986TIP3 OH261531 9.256 3.515 13.220 -0.2313 0.1538 -0.4848 34986TIP3 H161532 9.207 3.495 13.299 -0.4848 1.1535 -0.3735 34986TIP3 H261533 9.224 3.452 13.155 1.4873 -2.1038 0.7183 34987TIP3 OH261534 3.892 5.168 3.379 0.5548 0.9014 0.3232 34987TIP3 H161535 3.844 5.203 3.304 0.1223 -2.0611 -0.9340 34987TIP3 H261536 3.853 5.211 3.455 -2.3185 0.5361 -0.8409 34988TIP3 OH261537 4.658 6.189 11.786 -0.6244 -0.0789 -0.3091 34988TIP3 H161538 4.642 6.095 11.797 -0.4490 -0.1318 -0.5104 34988TIP3 H261539 4.627 6.209 11.698 -0.2650 -0.0337 -0.4250 34989TIP3 OH261540 4.262 9.092 5.024 -0.0430 -0.1729 0.3099 34989TIP3 H161541 4.229 9.004 5.007 -0.4816 0.1277 -0.4673 34989TIP3 H261542 4.250 9.138 4.941 -0.1155 0.7092 0.7998 34990TIP3 OH261543 5.428 4.992 2.849 -0.2529 -0.0824 0.0655 34990TIP3 H161544 5.523 4.993 2.839 -0.2943 0.6354 -0.3496 34990TIP3 H261545 5.400 5.079 2.820 -1.0035 -0.1672 0.5083 34991TIP3 OH261546 0.565 7.676 13.025 0.3245 -0.0735 0.5712 34991TIP3 H161547 0.513 7.716 13.095 0.6594 2.0585 -0.3054 34991TIP3 H261548 0.635 7.629 13.070 -1.4377 -1.7272 1.7159 34992TIP3 OH261549 3.716 8.606 4.738 -0.6663 -0.3038 0.5181 34992TIP3 H161550 3.664 8.616 4.817 -1.0111 0.0146 0.2521 34992TIP3 H261551 3.652 8.607 4.667 -0.2979 0.0780 0.1908 34993TIP3 OH261552 8.092 6.414 3.047 0.9072 0.5509 0.1165 34993TIP3 H161553 8.124 6.435 2.960 1.5102 0.7628 0.3802 34993TIP3 H261554 8.169 6.425 3.104 1.2890 -2.3950 0.2948 34994TIP3 OH261555 8.202 8.724 5.201 0.2959 0.2626 0.0988 34994TIP3 H161556 8.264 8.795 5.182 -0.3273 0.2594 -2.2016 34994TIP3 H261557 8.129 8.767 5.245 0.7432 0.7164 0.4161 34995TIP3 OH261558 6.431 9.884 2.581 0.1342 0.0940 0.5843 34995TIP3 H161559 6.469 9.832 2.652 -2.9493 0.7825 2.8845 34995TIP3 H261560 6.389 9.819 2.524 0.3209 -0.2603 0.8473 34996TIP3 OH261561 6.619 6.697 12.983 0.3608 0.2633 0.0545 34996TIP3 H161562 6.686 6.718 12.919 -0.5832 2.6529 -0.2283 34996TIP3 H261563 6.646 6.743 13.063 -1.0972 1.6474 -0.1918 34997TIP3 OH261564 8.277 6.438 3.229 0.2702 -0.9459 -0.4753 34997TIP3 H161565 8.368 6.441 3.258 0.3790 -0.7419 -0.8283 34997TIP3 H261566 8.226 6.455 3.308 0.5290 -1.3397 -0.2217 34998TIP3 OH261567 5.579 0.748 12.836 0.0895 0.2938 -0.3612 34998TIP3 H161568 5.650 0.694 12.802 -0.3735 0.0849 -1.0304 34998TIP3 H261569 5.522 0.687 12.883 0.6618 0.5618 0.7146 34999TIP3 OH261570 4.869 6.841 0.469 -0.6272 0.0921 0.0911 34999TIP3 H161571 4.903 6.755 0.492 0.8672 0.5046 -0.4948 34999TIP3 H261572 4.816 6.826 0.391 2.4791 0.1266 -2.2155 35000TIP3 OH261573 10.528 2.244 4.297 -0.3856 0.1651 0.2467 35000TIP3 H161574 10.610 2.290 4.280 0.6382 -1.8503 -0.6879 35000TIP3 H261575 10.551 2.173 4.356 -1.3945 -0.5478 -0.1684 35001TIP3 OH261576 6.096 8.271 12.839 0.3923 -0.5369 -0.0947 35001TIP3 H161577 6.083 8.353 12.886 1.1464 -0.6674 0.3665 35001TIP3 H261578 6.035 8.210 12.880 1.1666 -0.6955 0.8660 35002TIP3 OH261579 0.618 4.752 1.096 0.1075 0.2144 -0.1460 35002TIP3 H161580 0.605 4.779 1.187 -0.5634 -0.4149 -0.0427 35002TIP3 H261581 0.687 4.809 1.063 0.1766 0.6191 0.6840 35003TIP3 OH261582 9.336 2.870 1.799 0.2231 0.0571 0.0186 35003TIP3 H161583 9.316 2.953 1.755 0.2909 0.0389 -0.0469 35003TIP3 H261584 9.251 2.836 1.827 0.2705 0.6807 1.0045 35004TIP3 OH261585 9.558 7.272 3.031 0.3617 0.1931 -0.3551 35004TIP3 H161586 9.653 7.276 3.017 0.2924 0.1205 -0.8555 35004TIP3 H261587 9.546 7.195 3.087 0.5299 -0.2542 -0.9224 35005TIP3 OH261588 9.623 10.948 13.080 0.2351 -0.3404 0.0573 35005TIP3 H161589 9.675 10.983 13.007 -0.6065 -0.1149 -0.4447 35005TIP3 H261590 9.537 10.988 13.070 -0.1101 -0.8751 0.7598 35006TIP3 OH261591 6.015 0.471 2.456 0.5341 -0.3732 0.0532 35006TIP3 H161592 6.007 0.380 2.484 2.1183 -1.0706 -1.6133 35006TIP3 H261593 6.001 0.469 2.361 0.0321 1.2118 0.0645 35007TIP3 OH261594 2.820 4.822 10.691 0.3271 0.0841 0.2855 35007TIP3 H161595 2.768 4.816 10.611 0.7596 -0.3889 0.0325 35007TIP3 H261596 2.812 4.913 10.719 1.1391 0.5743 -0.9629 35008TIP3 OH261597 3.366 6.038 3.808 0.4534 -0.4801 -0.4800 35008TIP3 H161598 3.444 6.094 3.807 -0.4955 0.8869 -1.6183 35008TIP3 H261599 3.372 5.992 3.892 1.3699 1.2200 0.4604 35009TIP3 OH261600 8.528 5.248 3.174 -0.2770 -0.2165 -0.3719 35009TIP3 H161601 8.591 5.287 3.235 -1.3120 -0.1341 0.6700 35009TIP3 H261602 8.446 5.246 3.222 -0.9179 -0.9967 -1.4550 35010TIP3 OH261603 11.124 3.684 3.470 -0.7389 0.0426 0.1212 35010TIP3 H161604 11.097 3.713 3.557 0.1451 1.5386 -0.0528 35010TIP3 H261605 11.094 3.754 3.411 1.9710 1.0133 -0.2621 35011TIP3 OH261606 6.573 2.948 0.715 -0.1890 0.6325 -0.1137 35011TIP3 H161607 6.520 3.028 0.710 -0.4944 0.3795 -2.0413 35011TIP3 H261608 6.612 2.940 0.628 3.1793 0.8593 1.2351 35012TIP3 OH261609 11.561 4.281 10.370 0.1235 -0.4405 -0.4215 35012TIP3 H161610 11.517 4.362 10.348 0.4662 0.2152 1.1867 35012TIP3 H261611 11.514 4.213 10.321 -0.4922 0.6376 -1.3603 35013TIP3 OH261612 1.031 10.148 4.579 -0.1025 0.4325 0.0487 35013TIP3 H161613 1.110 10.162 4.528 -0.1741 1.2548 0.1606 35013TIP3 H261614 0.964 10.126 4.515 0.4585 -1.4484 0.0401 35014TIP3 OH261615 11.026 0.877 4.907 -0.3642 0.8473 0.2663 35014TIP3 H161616 11.092 0.809 4.899 -0.7279 0.6048 -0.9567 35014TIP3 H261617 11.073 0.959 4.892 -0.1804 0.7428 0.2773 35015TIP3 OH261618 9.375 2.430 2.591 -0.5323 -0.0436 -0.6441 35015TIP3 H161619 9.441 2.390 2.533 2.0096 0.4295 1.6958 35015TIP3 H261620 9.304 2.366 2.593 0.4893 -1.3290 -2.1384 35016TIP3 OH261621 10.014 11.606 2.390 -0.3270 -0.0018 0.0586 35016TIP3 H161622 10.066 11.676 2.428 -2.1738 1.6530 -0.2622 35016TIP3 H261623 10.005 11.541 2.460 2.1980 -0.4289 0.0600 35017TIP3 OH261624 7.564 1.710 3.221 -0.2104 -0.0177 0.1101 35017TIP3 H161625 7.624 1.779 3.250 -1.0535 0.4699 0.7647 35017TIP3 H261626 7.479 1.752 3.219 -0.8094 -1.1322 0.8914 35018TIP3 OH261627 6.301 2.961 5.180 0.5692 0.2008 -0.0515 35018TIP3 H161628 6.245 2.923 5.112 1.1877 1.1530 -1.1304 35018TIP3 H261629 6.322 3.049 5.148 1.5192 0.3889 1.0035 35019TIP3 OH261630 2.386 3.001 2.112 0.5332 -0.0653 -0.1482 35019TIP3 H161631 2.391 2.932 2.178 -1.0305 0.2488 0.3267 35019TIP3 H261632 2.352 2.957 2.034 1.4572 -0.2305 -0.4744 35020TIP3 OH261633 10.054 8.362 1.954 -0.6472 0.1819 0.2312 35020TIP3 H161634 10.020 8.300 2.019 -2.2631 -0.0025 -0.7143 35020TIP3 H261635 10.054 8.312 1.872 0.3256 0.7251 -0.1083 35021TIP3 OH261636 6.788 2.620 13.088 -0.9816 0.0624 -0.0662 35021TIP3 H161637 6.773 2.598 12.996 1.1508 0.2583 -0.5159 35021TIP3 H261638 6.777 2.715 13.092 0.9394 0.3477 -0.6143 35022TIP3 OH261639 10.034 4.131 1.681 -0.2978 -0.8812 0.1283 35022TIP3 H161640 10.094 4.109 1.753 0.4455 1.3882 0.2844 35022TIP3 H261641 9.947 4.116 1.717 0.1080 -2.7365 0.4281 35023TIP3 OH261642 9.390 3.539 2.870 -0.1457 -0.0879 -0.5192 35023TIP3 H161643 9.422 3.586 2.793 3.1302 -1.7043 -0.3125 35023TIP3 H261644 9.339 3.604 2.919 0.9897 2.1123 -2.0885 35024TIP3 OH261645 1.746 3.033 12.766 -0.6237 -0.1619 -0.0576 35024TIP3 H161646 1.766 3.119 12.729 -0.3600 -1.0069 -1.9912 35024TIP3 H261647 1.831 2.990 12.776 -0.8813 -1.1254 -1.5895 35025TIP3 OH261648 11.404 11.578 4.914 -0.0119 0.2263 -0.2794 35025TIP3 H161649 11.439 11.596 4.827 0.6803 -1.1018 -0.3093 35025TIP3 H261650 11.428 11.655 4.966 3.7526 -0.8432 -0.0997 35026TIP3 OH261651 0.131 0.795 1.480 0.1849 -0.5247 -0.2317 35026TIP3 H161652 0.091 0.749 1.407 0.2989 1.2844 -1.4713 35026TIP3 H261653 0.222 0.765 1.480 -0.1346 -1.5522 0.0594 35027TIP3 OH261654 7.798 9.536 0.659 0.3506 -0.2838 -0.2099 35027TIP3 H161655 7.805 9.478 0.582 -0.1377 -0.4785 -0.1089 35027TIP3 H261656 7.751 9.484 0.724 0.5210 -0.0176 0.1278 35028TIP3 OH261657 2.563 4.758 13.112 0.5626 -0.3508 -0.2498 35028TIP3 H161658 2.559 4.752 13.208 1.5820 0.3764 -0.1440 35028TIP3 H261659 2.474 4.777 13.085 -0.2758 -3.0176 0.3432 35029TIP3 OH261660 9.207 6.796 1.644 -0.0071 0.1154 -0.5692 35029TIP3 H161661 9.125 6.760 1.679 0.3020 -1.1882 -1.1541 35029TIP3 H261662 9.275 6.744 1.686 0.4615 0.1719 -1.2524 35030TIP3 OH261663 9.952 2.000 2.375 0.3229 -0.2695 -0.1453 35030TIP3 H161664 9.938 1.920 2.426 2.3242 -1.0141 -0.6793 35030TIP3 H261665 9.872 2.051 2.389 -1.2671 -2.5727 -0.2140 35031TIP3 OH261666 3.677 4.050 4.590 0.7726 -0.6538 -0.9036 35031TIP3 H161667 3.671 4.069 4.496 -1.0023 -1.9692 -1.1087 35031TIP3 H261668 3.586 4.035 4.617 1.4113 -1.9897 0.6517 35032TIP3 OH261669 8.904 6.656 5.042 -0.3125 0.0554 0.0129 35032TIP3 H161670 8.980 6.601 5.063 -0.4511 -0.0120 0.3483 35032TIP3 H261671 8.854 6.604 4.979 0.9888 0.9844 -1.8671 35033TIP3 OH261672 0.437 5.992 4.582 0.1702 0.1662 -0.3271 35033TIP3 H161673 0.528 6.013 4.561 0.7657 -2.2462 -0.4054 35033TIP3 H261674 0.431 6.001 4.677 0.8529 -0.9073 -0.1754 35034TIP3 OH261675 4.562 11.065 12.392 -0.3025 -0.1534 -0.2820 35034TIP3 H161676 4.623 11.089 12.462 0.6326 1.1791 -1.4906 35034TIP3 H261677 4.484 11.033 12.437 -0.1987 1.8066 1.4079 35035TIP3 OH261678 0.519 1.994 5.114 0.1487 0.4578 0.1398 35035TIP3 H161679 0.607 1.986 5.076 0.2288 1.5955 0.0489 35035TIP3 H261680 0.491 1.903 5.128 0.5967 0.0285 -1.5079 35036TIP3 OH261681 10.273 1.442 2.901 0.2650 0.7730 -0.3831 35036TIP3 H161682 10.327 1.418 2.975 -0.2807 2.5640 0.6547 35036TIP3 H261683 10.212 1.369 2.890 0.9357 0.0958 0.3349 35037TIP3 OH261684 7.930 9.902 3.590 0.0025 0.0640 -0.3042 35037TIP3 H161685 7.914 9.829 3.531 2.1779 -2.4163 1.8887 35037TIP3 H261686 7.864 9.893 3.659 -0.5030 0.9701 -0.6539 35038TIP3 OH261687 8.192 11.187 2.516 -0.0067 0.0173 0.1746 35038TIP3 H161688 8.242 11.267 2.535 -0.2183 -0.0012 0.8205 35038TIP3 H261689 8.258 11.123 2.489 0.0062 0.9369 -2.2258 35039TIP3 OH261690 10.536 8.866 12.743 0.2948 -0.1109 -1.0080 35039TIP3 H161691 10.443 8.855 12.726 0.2309 -0.6028 -0.3712 35039TIP3 H261692 10.578 8.847 12.659 -0.1791 0.1879 -1.3183 35040TIP3 OH261693 4.176 10.535 11.958 -0.4284 0.0672 -0.3848 35040TIP3 H161694 4.244 10.555 11.894 -0.9575 1.0232 -0.6753 35040TIP3 H261695 4.166 10.616 12.008 0.1168 -0.7242 1.0474 35041TIP3 OH261696 11.539 7.895 4.341 0.3137 -0.7166 -0.7836 35041TIP3 H161697 11.540 7.939 4.426 -1.2171 0.0204 -1.1148 35041TIP3 H261698 11.613 7.932 4.293 -0.0983 0.4530 -0.5356 35042TIP3 OH261699 9.145 0.873 3.164 0.1241 -0.1012 -0.0091 35042TIP3 H161700 9.115 0.933 3.232 0.4381 -0.5492 0.5434 35042TIP3 H261701 9.232 0.846 3.194 1.4707 1.7821 -1.9430 35043TIP3 OH261702 3.681 11.350 2.839 -0.2054 0.0658 0.3142 35043TIP3 H161703 3.663 11.263 2.805 -0.7408 0.2829 0.0310 35043TIP3 H261704 3.646 11.349 2.928 0.0045 -0.0823 0.3956 35044TIP3 OH261705 6.833 3.172 3.343 0.3287 0.1382 -0.0327 35044TIP3 H161706 6.877 3.091 3.315 0.3995 0.2047 -0.1155 35044TIP3 H261707 6.816 3.219 3.261 -0.8478 -0.3704 -0.0916 35045TIP3 OH261708 3.985 0.611 4.053 -0.7304 0.3064 -0.0403 35045TIP3 H161709 3.902 0.575 4.083 -0.2348 -1.9158 -1.1138 35045TIP3 H261710 4.024 0.541 4.000 1.4875 1.5516 -0.1860 35046TIP3 OH261711 0.300 2.892 12.586 0.2828 0.1491 -0.3300 35046TIP3 H161712 0.249 2.873 12.507 -0.4453 1.0206 -0.0779 35046TIP3 H261713 0.270 2.827 12.649 -2.1088 1.9061 0.4842 35047TIP3 OH261714 9.401 6.026 12.035 -0.1345 -0.0168 -0.2265 35047TIP3 H161715 9.307 6.013 12.022 -0.0419 -0.9342 -0.0756 35047TIP3 H261716 9.412 6.032 12.130 -0.0174 -0.1793 -0.2282 35048TIP3 OH261717 6.866 5.064 10.925 0.3568 -0.4155 -0.1064 35048TIP3 H161718 6.913 5.125 10.982 0.8377 -1.1842 0.3535 35048TIP3 H261719 6.833 4.996 10.985 -0.1882 -0.5940 -0.5953 35049TIP3 OH261720 0.989 11.544 3.954 -0.0686 -0.0795 -0.5182 35049TIP3 H161721 0.986 11.581 3.866 -1.3275 -1.0465 -0.9055 35049TIP3 H261722 0.981 11.449 3.941 -0.2115 -0.2395 0.6339 35050TIP3 OH261723 9.363 3.832 3.213 -0.3315 0.3917 0.0952 35050TIP3 H161724 9.427 3.903 3.218 1.4261 -1.1156 0.4498 35050TIP3 H261725 9.408 3.757 3.253 -1.7496 -1.1519 -1.0455 35051TIP3 OH261726 5.052 5.716 2.737 -0.1974 0.4138 -0.4491 35051TIP3 H161727 4.958 5.699 2.745 0.3527 -2.6621 1.0287 35051TIP3 H261728 5.064 5.743 2.646 -2.3939 0.0447 -0.9107 35052TIP3 OH261729 8.121 9.812 10.413 0.3992 -0.3661 -0.3498 35052TIP3 H161730 8.052 9.843 10.472 -0.0679 -1.2114 -0.4366 35052TIP3 H261731 8.181 9.764 10.470 -0.9572 -2.7014 -0.7459 35053TIP3 OH261732 4.728 4.259 3.705 -0.0022 0.5696 -0.5452 35053TIP3 H161733 4.820 4.242 3.685 0.1226 -0.4012 0.7168 35053TIP3 H261734 4.710 4.207 3.784 -1.7390 0.4220 -0.9798 35054TIP3 OH261735 3.687 1.180 0.722 -0.0224 -0.0572 0.1318 35054TIP3 H161736 3.643 1.167 0.806 -0.6279 1.1739 0.0398 35054TIP3 H261737 3.622 1.153 0.657 0.2493 -0.4981 0.0381 35055TIP3 OH261738 8.985 1.104 1.091 0.0815 -0.2916 0.2587 35055TIP3 H161739 9.028 1.043 1.151 1.3399 -0.8030 -1.1106 35055TIP3 H261740 8.917 1.145 1.144 -0.3996 -2.4127 1.3912 35056TIP3 OH261741 11.438 2.579 4.773 0.1013 -0.0225 -0.5507 35056TIP3 H161742 11.442 2.628 4.856 -1.4001 -0.7785 0.0177 35056TIP3 H261743 11.504 2.620 4.717 -0.1381 1.7363 0.3884 35057TIP3 OH261744 9.122 0.274 3.130 0.2810 0.3151 -0.1190 35057TIP3 H161745 9.056 0.339 3.107 1.4272 1.7677 0.5302 35057TIP3 H261746 9.115 0.207 3.062 -0.3488 1.5675 -1.3283 35058TIP3 OH261747 7.552 3.392 10.841 0.3401 0.1317 0.2207 35058TIP3 H161748 7.582 3.343 10.765 2.5908 0.1391 1.0242 35058TIP3 H261749 7.585 3.481 10.827 -0.8133 0.6034 0.3653 35059TIP3 OH261750 9.143 10.017 0.020 -0.1358 0.4222 -0.0255 35059TIP3 H161751 9.106 10.074 0.087 -2.3500 -0.5612 -0.3238 35059TIP3 H261752 9.076 9.951 0.005 -0.3325 1.2729 -4.0966 35060TIP3 OH261753 2.638 3.431 4.898 -0.6292 0.0100 0.0811 35060TIP3 H161754 2.696 3.507 4.902 -0.4192 -0.1786 0.8719 35060TIP3 H261755 2.568 3.452 4.960 -1.3051 0.1393 -0.7030 35061TIP3 OH261756 10.833 3.482 3.968 -0.0389 0.4626 -0.3011 35061TIP3 H161757 10.883 3.431 4.031 -1.1920 0.1110 0.3560 35061TIP3 H261758 10.742 3.467 3.992 -0.4828 0.8046 -1.6773 35062TIP3 OH261759 7.390 8.425 3.851 0.7078 -0.1832 0.3577 35062TIP3 H161760 7.336 8.388 3.781 1.2206 0.6458 -0.4992 35062TIP3 H261761 7.333 8.424 3.928 0.1716 -1.2145 -0.0373 35063TIP3 OH261762 1.009 7.690 4.189 0.2162 -0.4909 0.2458 35063TIP3 H161763 1.056 7.677 4.107 -0.1954 -2.4853 0.2656 35063TIP3 H261764 0.955 7.768 4.175 -1.0466 -1.6762 -1.9764 35064TIP3 OH261765 8.967 10.462 1.709 -0.0130 0.1216 -0.1527 35064TIP3 H161766 9.026 10.536 1.696 -0.0020 0.1517 0.0724 35064TIP3 H261767 8.881 10.494 1.678 -0.6921 1.2489 2.6428 35065TIP3 OH261768 9.206 3.681 4.217 0.2376 -0.3641 -0.5712 35065TIP3 H161769 9.292 3.723 4.210 -0.4582 1.4429 0.7941 35065TIP3 H261770 9.171 3.713 4.300 -2.6294 0.7066 -2.0468 35066TIP3 OH261771 7.543 8.437 2.049 0.4203 0.3450 0.3442 35066TIP3 H161772 7.595 8.470 2.122 -1.6908 1.4497 1.4352 35066TIP3 H261773 7.515 8.350 2.076 1.5124 -0.1961 -0.1879 35067TIP3 OH261774 9.390 4.759 4.145 -0.0071 0.1112 0.3447 35067TIP3 H161775 9.297 4.768 4.166 -0.7529 0.4551 -2.7188 35067TIP3 H261776 9.426 4.847 4.155 0.0546 -0.0378 1.6081 35068TIP3 OH261777 4.840 10.066 0.317 -0.0151 -0.6168 0.2177 35068TIP3 H161778 4.861 9.992 0.374 1.2891 0.0416 0.6251 35068TIP3 H261779 4.775 10.116 0.366 -0.0010 -0.8444 0.4703 35069TIP3 OH261780 10.905 4.457 2.652 0.1105 0.1141 0.1051 35069TIP3 H161781 10.978 4.396 2.656 0.3250 0.2768 -1.0711 35069TIP3 H261782 10.910 4.506 2.735 2.0779 0.9558 -0.4687 35070TIP3 OH261783 0.290 10.198 3.655 -0.0550 -0.5819 -0.1855 35070TIP3 H161784 0.262 10.189 3.564 0.1760 -0.8583 -0.2300 35070TIP3 H261785 0.350 10.273 3.653 -1.6659 0.7800 0.1180 35071TIP3 OH261786 8.332 7.406 2.190 0.4352 0.0861 0.0334 35071TIP3 H161787 8.362 7.316 2.173 1.3587 0.2534 0.6533 35071TIP3 H261788 8.407 7.447 2.234 -0.5099 0.7282 1.0727 35072TIP3 OH261789 7.864 4.315 0.937 0.0251 0.3743 -0.5320 35072TIP3 H161790 7.863 4.225 0.902 0.8351 -0.5007 1.5331 35072TIP3 H261791 7.779 4.326 0.978 0.2194 0.2423 -0.0874 35073TIP3 OH261792 9.417 4.612 2.365 0.0254 0.6414 -0.1470 35073TIP3 H161793 9.505 4.593 2.399 0.0400 0.3358 -0.3484 35073TIP3 H261794 9.361 4.615 2.443 0.4330 2.1434 0.1127 35074TIP3 OH261795 4.965 0.460 12.756 -0.1885 0.5989 -0.2121 35074TIP3 H161796 4.888 0.487 12.705 0.6266 3.1419 -0.1899 35074TIP3 H261797 4.968 0.520 12.830 -0.2991 -1.8812 1.9882 35075TIP3 OH261798 5.049 8.386 1.520 0.0809 0.3517 0.9047 35075TIP3 H161799 5.015 8.406 1.607 1.1127 1.2426 1.1266 35075TIP3 H261800 5.138 8.421 1.521 0.5268 -0.7063 -0.1049 35076TIP3 OH261801 9.406 11.333 2.000 0.0668 -0.5346 0.4799 35076TIP3 H161802 9.434 11.395 1.933 -1.3176 -1.3035 -0.8832 35076TIP3 H261803 9.420 11.247 1.961 -0.0475 -1.0253 1.4792 35077TIP3 OH261804 10.338 5.638 4.196 -0.3576 -0.6323 0.5266 35077TIP3 H161805 10.278 5.632 4.269 0.6136 1.2973 1.5650 35077TIP3 H261806 10.397 5.710 4.219 -1.5959 1.8877 -3.2702 35078TIP3 OH261807 2.213 7.105 1.321 -0.1278 -0.6883 -0.1284 35078TIP3 H161808 2.151 7.077 1.255 -0.0053 -0.5700 -0.2941 35078TIP3 H261809 2.278 7.158 1.274 -0.2664 -0.2598 0.1480 35079TIP3 OH261810 7.403 0.413 12.998 0.1720 -0.5046 0.0842 35079TIP3 H161811 7.412 0.489 13.055 2.0376 -0.3285 -0.4032 35079TIP3 H261812 7.423 0.445 12.910 -0.7980 -1.1880 -0.4075 35080TIP3 OH261813 4.739 7.908 1.423 0.4492 -0.0709 0.5475 35080TIP3 H161814 4.807 7.891 1.357 -0.0945 1.6531 -0.5161 35080TIP3 H261815 4.788 7.929 1.503 1.1129 -1.8558 0.6685 35081TIP3 OH261816 4.587 9.476 0.740 0.0172 -0.5927 -0.1966 35081TIP3 H161817 4.665 9.506 0.692 -0.0710 -2.0353 -1.2947 35081TIP3 H261818 4.609 9.490 0.832 0.6238 1.2180 -0.5779 35082TIP3 OH261819 6.507 10.531 1.786 0.2696 0.0762 -0.1917 35082TIP3 H161820 6.551 10.550 1.869 0.1769 -0.1090 -0.0993 35082TIP3 H261821 6.542 10.446 1.760 0.5750 0.3040 -0.5294 35083TIP3 OH261822 1.022 6.325 3.340 -0.1861 0.3235 0.1273 35083TIP3 H161823 0.978 6.298 3.259 0.6412 -1.1756 0.1491 35083TIP3 H261824 1.017 6.421 3.339 -1.4857 0.2772 -0.9514 35084TIP3 OH261825 4.878 11.053 0.483 -0.0054 -0.2380 -0.0760 35084TIP3 H161826 4.907 11.067 0.573 -0.1683 0.6253 -0.1445 35084TIP3 H261827 4.958 11.051 0.432 0.0428 3.1000 -0.4013 35085TIP3 OH261828 4.668 7.581 4.259 -0.2654 -0.3947 0.5031 35085TIP3 H161829 4.669 7.670 4.223 -1.5635 -0.3577 0.5190 35085TIP3 H261830 4.600 7.583 4.327 -1.2782 -1.7311 -0.4128 35086TIP3 OH261831 11.245 6.154 11.147 0.2365 -0.0837 -0.1074 35086TIP3 H161832 11.299 6.132 11.223 -1.1288 1.5338 1.4178 35086TIP3 H261833 11.267 6.245 11.127 0.2300 -0.3359 -1.3867 35087TIP3 OH261834 10.878 1.059 3.044 -0.5162 -0.3496 -0.0273 35087TIP3 H161835 10.925 0.982 3.074 -0.4018 0.9484 3.5537 35087TIP3 H261836 10.946 1.123 3.024 -0.6543 -0.6951 -1.8242 35088TIP3 OH261837 4.701 1.699 3.561 0.3583 0.4112 -0.1793 35088TIP3 H161838 4.621 1.752 3.557 -0.7055 -1.1569 -0.4180 35088TIP3 H261839 4.712 1.680 3.654 1.3556 1.8957 0.0395 35089TIP3 OH261840 7.563 6.867 2.088 -0.0300 -0.5173 -0.2004 35089TIP3 H161841 7.589 6.818 2.166 1.8818 0.3925 -0.2118 35089TIP3 H261842 7.579 6.806 2.016 -2.3753 -1.5831 0.0681 35090TIP3 OH261843 3.077 4.075 0.481 -0.0733 -0.0778 -0.8251 35090TIP3 H161844 3.091 4.003 0.419 2.0755 0.3698 -0.9237 35090TIP3 H261845 2.997 4.117 0.451 -0.7560 -1.7406 -1.4298 35091TIP3 OH261846 9.530 8.356 2.438 0.4379 0.9369 0.1689 35091TIP3 H161847 9.510 8.384 2.349 0.6187 0.5362 -0.0050 35091TIP3 H261848 9.498 8.265 2.442 -2.0913 1.7916 1.3843 35092TIP3 OH261849 1.429 10.763 2.528 -0.2195 -0.6212 0.1753 35092TIP3 H161850 1.425 10.680 2.482 4.4939 0.1731 -2.3195 35092TIP3 H261851 1.495 10.749 2.596 -1.2903 0.4414 1.4903 35093TIP3 OH261852 1.169 6.214 0.583 0.5350 -0.1120 -0.8835 35093TIP3 H161853 1.194 6.158 0.509 0.5880 0.4310 -1.2881 35093TIP3 H261854 1.251 6.255 0.611 0.3958 0.2765 -1.0320 35094TIP3 OH261855 5.439 11.187 10.546 -0.0602 -0.4363 0.4443 35094TIP3 H161856 5.483 11.106 10.574 -0.2774 -0.2949 1.2111 35094TIP3 H261857 5.384 11.160 10.472 0.2090 -0.9008 0.4104 35095TIP3 OH261858 10.825 0.368 4.010 -0.2172 -0.2986 0.4633 35095TIP3 H161859 10.808 0.456 3.977 -1.0525 0.9477 3.8954 35095TIP3 H261860 10.760 0.313 3.966 -0.2891 0.9057 -1.0142 35096TIP3 OH261861 7.857 5.682 1.212 -0.1750 0.1753 0.1802 35096TIP3 H161862 7.938 5.633 1.224 0.1096 0.7598 0.7136 35096TIP3 H261863 7.869 5.728 1.129 -0.4599 -0.6731 -0.3420 35097TIP3 OH261864 0.196 5.738 4.642 0.4115 0.2853 -0.2907 35097TIP3 H161865 0.249 5.760 4.719 -1.4688 -1.2648 1.5537 35097TIP3 H261866 0.236 5.658 4.608 0.4631 0.2461 -0.1400 35098TIP3 OH261867 9.364 0.034 1.429 -0.0365 0.2744 -0.1727 35098TIP3 H161868 9.296 0.057 1.493 0.1633 -0.1883 0.2066 35098TIP3 H261869 9.315 0.005 1.352 -0.2853 1.2174 -0.3823 35099TIP3 OH261870 2.178 8.083 11.735 0.3375 -0.1709 0.0809 35099TIP3 H161871 2.109 8.147 11.755 0.6266 -0.1203 0.9489 35099TIP3 H261872 2.131 8.000 11.727 0.1599 -0.1299 0.6249 35100TIP3 OH261873 3.534 3.342 4.672 0.4278 -0.2536 0.0285 35100TIP3 H161874 3.509 3.375 4.758 2.1034 1.4461 -0.0893 35100TIP3 H261875 3.480 3.391 4.610 1.3630 0.7390 -0.0249 35101TIP3 OH261876 11.045 4.300 4.540 -0.0823 0.9365 0.4469 35101TIP3 H161877 11.111 4.232 4.552 -1.7329 -0.7817 0.2204 35101TIP3 H261878 11.006 4.311 4.627 -1.0774 0.2200 0.1026 35102TIP3 OH261879 11.147 0.068 12.303 -0.1800 0.2479 -0.2924 35102TIP3 H161880 11.137 0.096 12.212 0.2513 0.7466 -0.1867 35102TIP3 H261881 11.236 0.033 12.308 0.1865 1.2373 0.2059 35103TIP3 OH261882 4.939 8.597 11.611 -0.2723 0.4221 -0.0521 35103TIP3 H161883 4.931 8.648 11.530 -0.2249 0.0138 -0.3179 35103TIP3 H261884 5.031 8.567 11.611 -0.3393 0.2141 0.0197 35104TIP3 OH261885 10.401 5.809 12.634 -0.3979 -0.2447 0.7239 35104TIP3 H161886 10.412 5.723 12.673 1.7339 -0.0249 0.7113 35104TIP3 H261887 10.330 5.798 12.571 -0.8029 -1.7361 1.4049 35105TIP3 OH261888 10.356 5.233 0.348 -0.3742 -0.3543 0.4341 35105TIP3 H161889 10.278 5.211 0.297 -0.6431 1.7563 -0.1621 35105TIP3 H261890 10.423 5.251 0.282 0.9431 -2.9232 0.9311 35106TIP3 OH261891 6.153 6.534 13.014 -0.0791 0.0058 0.2604 35106TIP3 H161892 6.186 6.564 12.929 0.8433 -1.9309 -0.1167 35106TIP3 H261893 6.165 6.439 13.012 -1.0036 -0.1910 2.1689 35107TIP3 OH261894 6.738 3.203 1.255 0.1425 -0.0266 -0.4466 35107TIP3 H161895 6.799 3.276 1.260 -0.8972 0.7607 1.5277 35107TIP3 H261896 6.790 3.126 1.278 0.8127 0.3322 -0.7371 35108TIP3 OH261897 3.058 7.681 5.224 -0.4824 1.0690 0.2153 35108TIP3 H161898 3.102 7.710 5.144 -1.4354 0.0412 -0.7318 35108TIP3 H261899 2.972 7.723 5.221 -0.7249 0.5946 0.4119 35109TIP3 OH261900 2.646 8.440 4.017 0.1969 -0.1668 -0.3019 35109TIP3 H161901 2.715 8.374 4.027 1.1929 0.7712 -0.7506 35109TIP3 H261902 2.694 8.523 4.010 -1.0316 0.6124 0.3036 35110TIP3 OH261903 11.294 3.353 1.393 0.3483 0.3405 0.4458 35110TIP3 H161904 11.380 3.387 1.418 -0.0975 0.0219 2.5552 35110TIP3 H261905 11.293 3.263 1.424 -0.6283 0.2307 0.1465 35111TIP3 OH261906 2.920 8.140 4.869 0.6987 0.8041 0.1338 35111TIP3 H161907 2.919 8.095 4.954 1.2383 0.4396 -0.0444 35111TIP3 H261908 2.872 8.221 4.884 0.1442 0.3986 0.5979 35112TIP3 OH261909 1.200 4.607 0.927 -0.1781 0.1350 -0.0277 35112TIP3 H161910 1.246 4.631 1.008 0.5282 0.3934 -0.4945 35112TIP3 H261911 1.226 4.516 0.910 -0.9992 -0.2070 0.4810 35113TIP3 OH261912 9.802 1.912 4.454 -0.5327 0.2148 0.0428 35113TIP3 H161913 9.792 1.848 4.524 -1.3895 0.5419 0.2257 35113TIP3 H261914 9.716 1.916 4.412 -0.7204 1.8035 0.5316 35114TIP3 OH261915 4.419 0.585 3.803 -0.3845 0.1558 0.7578 35114TIP3 H161916 4.446 0.621 3.888 -0.0838 -0.0095 0.7350 35114TIP3 H261917 4.499 0.546 3.767 -0.2561 1.1814 -0.0996 35115TIP3 OH261918 6.223 9.284 3.396 -0.8580 0.5558 -0.5220 35115TIP3 H161919 6.282 9.210 3.383 -1.5603 -0.0090 -0.5308 35115TIP3 H261920 6.275 9.347 3.446 -0.2373 0.0773 -0.5521 35116TIP3 OH261921 2.565 7.321 13.069 0.1188 0.5220 -0.1819 35116TIP3 H161922 2.533 7.409 13.050 -1.1400 0.2200 0.4232 35116TIP3 H261923 2.626 7.301 12.998 1.1990 2.2445 0.1960 35117TIP3 OH261924 5.683 10.067 1.059 0.2040 -0.0900 0.3740 35117TIP3 H161925 5.752 10.104 1.005 -1.2075 0.7027 -0.9603 35117TIP3 H261926 5.722 9.989 1.099 1.1275 -1.0792 -2.2647 35118TIP3 OH261927 0.526 8.886 2.536 0.3391 0.2529 -0.3434 35118TIP3 H161928 0.465 8.837 2.591 1.4671 -1.3849 -0.4794 35118TIP3 H261929 0.563 8.953 2.594 -0.7175 0.5216 0.0415 35119TIP3 OH261930 9.329 7.058 4.715 0.1228 -0.3439 -0.4083 35119TIP3 H161931 9.312 7.146 4.749 2.2906 0.3601 -0.9249 35119TIP3 H261932 9.245 7.013 4.721 -2.2037 2.9174 -3.6708 35120TIP3 OH261933 7.476 2.241 3.580 -0.1508 0.7321 0.0658 35120TIP3 H161934 7.440 2.154 3.596 2.2503 -0.1325 1.2172 35120TIP3 H261935 7.420 2.299 3.633 -0.2940 -0.4452 1.2685 35121TIP3 OH261936 10.838 9.677 8.875 -0.2758 0.2232 0.0052 35121TIP3 H161937 10.781 9.752 8.857 1.4308 1.2194 -1.5339 35121TIP3 H261938 10.816 9.614 8.806 0.3634 0.5592 -0.5162 35122TIP3 OH261939 11.233 4.800 13.549 0.0546 0.6439 0.3240 35122TIP3 H161940 11.174 4.813 13.475 0.6196 0.6840 -0.1217 35122TIP3 H261941 11.251 4.888 13.580 -2.6219 0.5796 2.4937 35123TIP3 OH261942 2.151 7.992 3.227 -0.3109 -0.8143 0.0372 35123TIP3 H161943 2.241 7.984 3.261 -0.2409 -1.0990 -0.2057 35123TIP3 H261944 2.096 7.955 3.296 -0.0679 -2.5815 -0.6591 35124TIP3 OH261945 1.643 10.162 2.144 -0.0710 0.5267 -0.2628 35124TIP3 H161946 1.739 10.173 2.144 0.0968 -0.7854 0.5018 35124TIP3 H261947 1.630 10.068 2.156 -1.4691 0.6303 -0.8610 35125TIP3 OH261948 9.070 3.733 0.547 0.0330 -0.0945 0.0303 35125TIP3 H161949 9.054 3.666 0.480 2.1642 -1.9605 1.2593 35125TIP3 H261950 9.162 3.758 0.534 -0.5181 2.1269 0.0607 35126TIP3 OH261951 7.129 0.650 0.043 0.1152 0.3500 -0.1284 35126TIP3 H161952 7.171 0.598 0.111 -0.5704 -0.6974 -0.4822 35126TIP3 H261953 7.125 0.739 0.080 0.9938 0.0887 0.6218 35127TIP3 OH261954 10.674 8.645 4.135 -0.4571 -0.1011 0.0633 35127TIP3 H161955 10.623 8.626 4.056 1.7447 1.8809 -1.9855 35127TIP3 H261956 10.678 8.740 4.139 -1.6937 -0.0398 3.5203 35128TIP3 OH261957 10.447 4.094 2.660 -0.1743 -0.2914 -0.2105 35128TIP3 H161958 10.492 4.031 2.717 0.4294 1.5822 1.5360 35128TIP3 H261959 10.479 4.179 2.690 -1.0832 0.8755 -2.3585 35129TIP3 OH261960 5.932 6.034 1.820 0.2636 -0.2837 -0.1906 35129TIP3 H161961 5.868 5.975 1.860 0.0386 -0.8167 -1.2885 35129TIP3 H261962 5.883 6.115 1.803 0.1541 -0.3264 -0.0768 35130TIP3 OH261963 11.277 4.285 10.523 0.1787 -0.0702 0.0507 35130TIP3 H161964 11.319 4.273 10.609 1.7395 0.6585 -0.5722 35130TIP3 H261965 11.255 4.197 10.494 2.7352 -0.6660 -0.2713 35131TIP3 OH261966 2.510 0.408 0.265 -0.0960 -0.5222 -0.2095 35131TIP3 H161967 2.584 0.434 0.321 1.1875 0.5442 -2.2877 35131TIP3 H261968 2.488 0.320 0.295 1.1897 -0.3844 1.2988 35132TIP3 OH261969 8.917 2.161 2.897 -0.1513 0.0470 -0.3545 35132TIP3 H161970 8.881 2.102 2.832 -1.5795 -0.1742 0.5929 35132TIP3 H261971 9.011 2.143 2.897 -0.2046 -0.3436 -1.9194 35133TIP3 OH261972 3.550 8.548 3.686 -0.1096 0.0498 0.5102 35133TIP3 H161973 3.575 8.488 3.757 -0.7324 -0.0579 0.6488 35133TIP3 H261974 3.523 8.490 3.615 0.8231 0.1533 0.0590 35134TIP3 OH261975 5.718 6.125 3.283 -0.3638 -0.2377 -0.6039 35134TIP3 H161976 5.737 6.034 3.259 3.4417 -0.3001 1.8638 35134TIP3 H261977 5.696 6.121 3.376 1.8435 1.4407 0.0747 35135TIP3 OH261978 7.418 0.341 2.315 -0.2191 0.1706 0.4681 35135TIP3 H161979 7.404 0.418 2.369 2.0910 -0.9211 2.8422 35135TIP3 H261980 7.489 0.293 2.359 -0.5146 -2.5346 -1.7160 35136TIP3 OH261981 9.151 8.149 3.713 0.0712 -0.3296 -0.1950 35136TIP3 H161982 9.075 8.198 3.681 0.7983 -0.2623 -1.9400 35136TIP3 H261983 9.164 8.180 3.802 -0.0882 1.9428 -0.9066 35137TIP3 OH261984 0.779 6.154 10.697 0.1435 -0.1642 -0.6816 35137TIP3 H161985 0.831 6.077 10.675 -0.6946 -1.0855 0.4250 35137TIP3 H261986 0.718 6.163 10.624 1.1667 0.3430 -1.5100 35138TIP3 OH261987 10.131 7.170 13.354 -0.3804 -0.3967 -0.1269 35138TIP3 H161988 10.133 7.202 13.444 0.1390 -0.5425 -0.0853 35138TIP3 H261989 10.079 7.235 13.307 -0.3736 -0.1434 0.2093 35139TIP3 OH261990 4.458 10.117 1.235 -0.2002 -0.1239 -0.3483 35139TIP3 H161991 4.456 10.030 1.274 -1.2365 -0.0051 -0.1176 35139TIP3 H261992 4.523 10.165 1.288 -0.9386 -0.2249 0.6868 35140TIP3 OH261993 5.948 9.470 11.833 0.1239 -0.3516 0.1249 35140TIP3 H161994 6.013 9.428 11.889 1.1545 1.2804 0.2174 35140TIP3 H261995 5.873 9.485 11.890 0.1102 -1.1523 0.3324 35141TIP3 OH261996 3.262 7.176 4.213 0.0218 -0.5113 -0.3389 35141TIP3 H161997 3.310 7.120 4.152 -0.8073 -1.2827 -0.3210 35141TIP3 H261998 3.283 7.141 4.299 0.1198 -0.2988 -0.2781 35142TIP3 OH261999 2.360 9.201 1.733 0.3061 -0.1576 -0.0143 35142TIP3 H162000 2.268 9.201 1.708 0.1705 -0.0702 0.4752 35142TIP3 H262001 2.395 9.282 1.694 -0.0988 0.4124 0.7795 35143TIP3 OH262002 0.609 5.225 3.285 -0.5306 0.4657 -0.3979 35143TIP3 H162003 0.700 5.231 3.258 -0.8452 -0.6227 -1.7783 35143TIP3 H262004 0.612 5.216 3.380 0.8666 -1.0834 -0.5692 35144TIP3 OH262005 6.371 9.479 3.037 0.3965 -0.1855 0.1730 35144TIP3 H162006 6.357 9.421 2.962 -0.7234 1.4156 -0.9059 35144TIP3 H262007 6.331 9.562 3.012 -2.2333 -0.2327 3.4375 35145TIP3 OH262008 2.988 8.201 1.923 -0.1310 0.2432 -0.3781 35145TIP3 H162009 3.042 8.126 1.898 -0.0008 0.8522 -2.0509 35145TIP3 H262010 3.047 8.258 1.973 0.7089 0.7109 -1.8437 35146TIP3 OH262011 9.846 5.532 2.902 0.2242 -0.0075 0.0332 35146TIP3 H162012 9.758 5.498 2.916 -0.0077 0.4105 -0.3663 35146TIP3 H262013 9.832 5.623 2.874 0.7263 -0.2811 -1.1556 35147TIP3 OH262014 7.937 6.952 3.138 0.5836 0.4474 0.3651 35147TIP3 H162015 7.889 6.979 3.060 -0.5476 -0.7858 0.6049 35147TIP3 H262016 7.949 7.033 3.188 -2.2367 0.6692 0.8332 35148TIP3 OH262017 2.333 2.264 13.283 -0.0256 0.4423 -0.3128 35148TIP3 H162018 2.296 2.322 13.217 -0.4681 1.0437 0.4481 35148TIP3 H262019 2.266 2.197 13.296 0.8414 -0.7798 -1.8211 35149TIP3 OH262020 5.887 11.204 1.934 -0.2890 -0.0339 -0.1126 35149TIP3 H162021 5.796 11.233 1.930 -0.3679 -0.3773 -1.5288 35149TIP3 H262022 5.924 11.229 1.849 0.0142 -2.7860 -0.8980 35150TIP3 OH262023 1.524 1.108 8.617 -0.0835 -0.3580 -0.2342 35150TIP3 H162024 1.494 1.024 8.582 0.3986 -0.1623 -1.1270 35150TIP3 H262025 1.588 1.139 8.554 -1.3790 1.4378 -0.7263 35151TIP3 OH262026 7.900 5.670 2.071 -0.0391 0.3900 0.3340 35151TIP3 H162027 7.910 5.731 2.144 -0.4926 0.4165 0.3804 35151TIP3 H262028 7.850 5.597 2.108 -1.6644 1.1142 -0.3231 35152TIP3 OH262029 1.719 2.481 3.083 0.1251 -0.1443 0.5306 35152TIP3 H162030 1.815 2.473 3.084 0.2701 0.8882 -1.2969 35152TIP3 H262031 1.703 2.575 3.089 -0.5458 0.1283 -3.1285 35153TIP3 OH262032 2.642 8.442 0.776 -0.3080 -0.2930 -0.2647 35153TIP3 H162033 2.629 8.436 0.681 -1.1454 -0.3211 -0.1589 35153TIP3 H262034 2.583 8.511 0.804 0.2616 0.0155 0.1848 35154TIP3 OH262035 0.915 5.074 3.839 0.0806 -0.5557 -0.2168 35154TIP3 H162036 0.828 5.038 3.824 -1.3195 1.5593 2.0517 35154TIP3 H262037 0.950 5.022 3.911 -0.9146 0.8926 1.3785 35155TIP3 OH262038 5.896 4.301 0.626 0.3310 0.1267 0.2959 35155TIP3 H162039 5.916 4.275 0.716 1.8616 -0.8865 -0.3067 35155TIP3 H262040 5.969 4.357 0.600 -0.5708 1.1852 -0.0245 35156TIP3 OH262041 9.225 8.650 2.008 -0.3751 0.2589 1.0306 35156TIP3 H162042 9.209 8.693 1.924 -0.6644 -0.0097 0.9450 35156TIP3 H262043 9.173 8.700 2.071 -1.3453 -0.4308 0.8015 35157TIP3 OH262044 0.403 3.610 4.348 0.2592 -0.7955 0.4430 35157TIP3 H162045 0.478 3.567 4.389 1.8020 -0.0685 -1.4951 35157TIP3 H262046 0.357 3.540 4.302 -0.5800 -1.3219 1.9838 35158TIP3 OH262047 10.683 1.484 1.245 0.3657 -0.0173 -0.3748 35158TIP3 H162048 10.596 1.444 1.244 -0.2464 1.2516 -1.0727 35158TIP3 H262049 10.682 1.542 1.322 0.4844 0.2017 -0.5346 35159TIP3 OH262050 2.747 9.098 0.068 -0.1409 0.3109 -0.0843 35159TIP3 H162051 2.771 9.191 0.069 -0.2895 0.3591 1.4491 35159TIP3 H262052 2.738 9.075 0.160 0.9626 -1.5231 -0.3995 35160TIP3 OH262053 2.141 6.496 13.464 -0.0566 0.0203 0.1858 35160TIP3 H162054 2.131 6.421 13.406 -0.8649 0.1684 0.1261 35160TIP3 H262055 2.131 6.460 13.552 -0.0398 -0.0018 0.1785 35161TIP3 OH262056 1.303 7.012 -0.029 0.3281 0.2010 -0.0243 35161TIP3 H162057 1.254 7.081 0.015 -0.5151 -1.0708 1.1031 35161TIP3 H262058 1.381 6.998 0.025 0.1116 -0.2465 0.1796 35162TIP3 OH262059 8.763 9.058 3.859 -0.2923 0.0797 0.0037 35162TIP3 H162060 8.686 9.074 3.914 0.0711 0.7411 0.3275 35162TIP3 H262061 8.743 9.100 3.776 0.4047 1.7620 0.6472 35163TIP3 OH262062 2.423 1.803 2.165 0.7816 -0.6054 1.0760 35163TIP3 H162063 2.383 1.749 2.234 1.1813 -1.3786 0.7083 35163TIP3 H262064 2.353 1.864 2.141 0.1234 -1.3134 1.1170 35164TIP3 OH262065 0.238 4.143 0.758 0.3231 -0.2950 0.0802 35164TIP3 H162066 0.150 4.155 0.793 -0.0959 -2.9271 0.0715 35164TIP3 H262067 0.291 4.208 0.806 -1.6057 1.6129 -0.1988 35165TIP3 OH262068 2.966 0.446 1.046 -0.2764 0.2439 0.0758 35165TIP3 H162069 2.891 0.505 1.041 -0.5758 0.0510 1.7947 35165TIP3 H262070 3.017 0.465 0.967 -1.1116 1.7686 -0.1292 35166TIP3 OH262071 1.144 7.767 3.262 0.3780 -0.5313 -0.9964 35166TIP3 H162072 1.218 7.718 3.227 -0.3593 -0.0997 -3.3399 35166TIP3 H262073 1.082 7.771 3.189 -0.8188 1.3838 0.0545 35167TIP3 OH262074 9.366 7.959 0.025 0.1877 -0.0470 0.5280 35167TIP3 H162075 9.428 8.032 0.030 2.5080 -1.9172 0.8924 35167TIP3 H262076 9.352 7.934 0.116 0.7444 -1.0655 0.3471 35168TIP3 OH262077 4.700 10.086 3.903 0.1460 0.9244 -0.1828 35168TIP3 H162078 4.794 10.104 3.907 0.4687 0.0502 -2.4710 35168TIP3 H262079 4.678 10.058 3.992 2.7430 -1.8384 -0.2453 35169TIP3 OH262080 4.056 6.095 2.021 -0.0872 0.4770 0.4353 35169TIP3 H162081 4.018 6.142 2.095 0.3760 -1.1587 1.7735 35169TIP3 H262082 4.108 6.025 2.061 0.0420 -0.5688 -1.4456 35170TIP3 OH262083 10.562 4.877 12.252 0.1494 0.0146 -0.1809 35170TIP3 H162084 10.639 4.891 12.199 0.4322 -1.9281 -0.3439 35170TIP3 H262085 10.567 4.785 12.280 -1.6389 0.0730 0.5252 35171TIP3 OH262086 7.868 6.025 12.254 0.0620 0.0765 -0.7749 35171TIP3 H162087 7.876 6.020 12.159 -0.2323 -1.4455 -0.7451 35171TIP3 H262088 7.776 6.007 12.272 0.0959 0.4387 -0.2058 35172TIP3 OH262089 7.026 9.474 10.938 -0.5518 -0.2216 0.2657 35172TIP3 H162090 7.009 9.437 10.851 -0.7930 -0.6426 0.4884 35172TIP3 H262091 6.975 9.555 10.940 0.2390 0.3212 -0.3493 35173TIP3 OH262092 7.985 5.435 0.916 0.4644 0.2519 -0.0024 35173TIP3 H162093 8.055 5.435 0.981 1.2359 -0.9594 -0.7929 35173TIP3 H262094 8.012 5.501 0.852 0.4841 0.3568 0.1145 35174TIP3 OH262095 5.415 2.567 3.427 -0.6437 -0.0274 0.1589 35174TIP3 H162096 5.468 2.488 3.426 -0.9551 -0.2367 -1.2458 35174TIP3 H262097 5.366 2.561 3.510 -0.9319 -1.4891 -0.0822 35175TIP3 OH262098 1.244 5.421 2.124 0.0002 -0.7435 -0.6928 35175TIP3 H162099 1.225 5.335 2.161 1.2946 -1.4659 -1.6414 35175TIP3 H262100 1.252 5.406 2.030 -0.6515 0.5894 -0.9831 35176TIP3 OH262101 2.573 6.751 3.099 0.2570 0.3278 -0.3859 35176TIP3 H162102 2.642 6.708 3.049 0.7677 3.0942 -2.2744 35176TIP3 H262103 2.604 6.751 3.189 0.3185 -2.8760 -0.2967 35177TIP3 OH262104 6.125 7.440 3.406 0.2665 -0.3677 -0.0309 35177TIP3 H162105 6.046 7.410 3.451 -0.0411 -0.0558 -0.3564 35177TIP3 H262106 6.120 7.536 3.410 -0.5467 -0.2924 -2.0393 35178TIP3 OH262107 7.771 10.044 12.597 0.2339 -0.2670 0.0622 35178TIP3 H162108 7.799 9.959 12.632 1.0814 0.4522 1.2291 35178TIP3 H262109 7.777 10.035 12.502 -0.2954 -1.6986 0.1434 35179TIP3 OH262110 8.409 4.419 11.633 0.0233 -0.9227 0.1977 35179TIP3 H162111 8.388 4.373 11.551 1.0593 -0.9650 -0.0509 35179TIP3 H262112 8.437 4.350 11.693 -1.2216 -0.9559 0.7730 35180TIP3 OH262113 6.262 10.908 12.736 0.0231 0.6279 0.5145 35180TIP3 H162114 6.273 10.912 12.641 0.6900 1.3000 0.6030 35180TIP3 H262115 6.337 10.856 12.766 -0.9545 -0.8144 0.5737 35181TIP3 OH262116 3.153 5.504 3.673 0.5732 -0.4308 -0.5717 35181TIP3 H162117 3.244 5.479 3.658 0.5335 -1.5731 0.9538 35181TIP3 H262118 3.158 5.594 3.703 1.3314 -0.9102 0.8030 35182TIP3 OH262119 9.222 6.212 0.292 0.3243 -0.3683 -0.2628 35182TIP3 H162120 9.281 6.254 0.354 0.7627 -0.1153 -0.8433 35182TIP3 H262121 9.269 6.213 0.209 -0.6661 0.2229 -0.8309 35183TIP3 OH262122 5.666 9.598 3.793 -0.0400 -0.1144 -0.4192 35183TIP3 H162123 5.644 9.571 3.704 0.3065 -0.4881 -0.3975 35183TIP3 H262124 5.718 9.678 3.781 -0.6642 0.2857 -0.5085 35184TIP3 OH262125 1.792 5.368 4.286 0.8073 -0.4499 0.3851 35184TIP3 H162126 1.749 5.376 4.371 0.7596 -0.4848 0.3645 35184TIP3 H262127 1.764 5.282 4.253 0.3431 -0.1756 0.0658 35185TIP3 OH262128 7.253 0.941 4.062 -0.2751 0.0368 0.2650 35185TIP3 H162129 7.237 0.855 4.099 0.9801 -0.8150 -1.0658 35185TIP3 H262130 7.340 0.966 4.095 0.4684 -0.3452 -1.2777 35186TIP3 OH262131 7.173 0.635 1.572 -0.7228 -0.0288 0.2301 35186TIP3 H162132 7.097 0.677 1.612 -0.1387 0.8860 0.4208 35186TIP3 H262133 7.232 0.618 1.646 0.7189 2.4014 -0.2097 35187TIP3 OH262134 9.694 3.738 2.213 0.2561 0.1816 0.0873 35187TIP3 H162135 9.692 3.648 2.179 2.3588 0.5307 -1.0991 35187TIP3 H262136 9.742 3.788 2.148 -2.5700 2.7064 -0.2858 35188TIP3 OH262137 4.455 11.247 1.895 0.4457 -0.1938 -0.4103 35188TIP3 H162138 4.446 11.272 1.987 0.0942 0.1721 -0.5407 35188TIP3 H262139 4.488 11.157 1.898 -1.9823 -1.1458 0.1074 35189TIP3 OH262140 4.574 3.249 2.388 0.1320 0.3677 -0.0879 35189TIP3 H162141 4.653 3.245 2.334 -0.1773 -0.6771 -0.4904 35189TIP3 H262142 4.520 3.176 2.358 -2.4790 2.8545 -2.1104 35190TIP3 OH262143 3.698 2.067 13.364 -0.2243 0.2243 0.1913 35190TIP3 H162144 3.641 2.106 13.297 -0.3419 -0.6124 -0.2091 35190TIP3 H262145 3.639 2.011 13.415 -0.1995 1.1096 1.2118 35191TIP3 OH262146 3.269 3.687 3.558 0.2012 -0.3389 0.0376 35191TIP3 H162147 3.329 3.615 3.540 1.9637 0.9944 0.2960 35191TIP3 H262148 3.195 3.672 3.499 2.3952 -0.1345 -3.0215 35192TIP3 OH262149 8.250 2.562 13.422 -0.6155 -0.1757 0.1602 35192TIP3 H162150 8.260 2.567 13.327 -0.3474 -1.0898 0.1344 35192TIP3 H262151 8.334 2.530 13.453 -0.3929 0.9706 0.7980 35193TIP3 OH262152 8.132 2.835 3.249 0.0223 -0.0092 0.4418 35193TIP3 H162153 8.045 2.845 3.288 0.6999 2.1440 1.5171 35193TIP3 H262154 8.181 2.782 3.311 -0.1562 -0.2114 0.4122 35194TIP3 OH262155 3.324 6.492 4.349 0.0521 -0.5409 0.1325 35194TIP3 H162156 3.413 6.472 4.379 0.8316 -0.5957 -2.0039 35194TIP3 H262157 3.336 6.520 4.258 -2.1117 -0.3788 -0.1431 35195TIP3 OH262158 8.233 4.666 3.352 0.0860 -0.9242 -0.5707 35195TIP3 H162159 8.272 4.710 3.427 1.1002 0.7696 -2.0184 35195TIP3 H262160 8.307 4.635 3.301 -0.4713 0.1948 -2.1345 35196TIP3 OH262161 8.597 6.403 12.517 -0.1950 0.2940 0.3464 35196TIP3 H162162 8.644 6.383 12.598 1.6826 -0.3450 -0.8462 35196TIP3 H262163 8.645 6.477 12.479 0.3586 -0.8304 -1.2601 35197TIP3 OH262164 8.626 7.517 11.009 -0.1214 -0.2913 0.2564 35197TIP3 H162165 8.621 7.611 11.028 -2.7167 0.3041 -2.4972 35197TIP3 H262166 8.594 7.510 10.919 2.2656 -3.6245 -0.4900 35198TIP3 OH262167 1.427 9.724 2.896 0.4931 0.0517 0.0593 35198TIP3 H162168 1.491 9.716 2.825 0.2739 -1.0916 -0.0288 35198TIP3 H262169 1.402 9.817 2.896 1.6954 0.3905 -0.2958 35199TIP3 OH262170 6.976 7.897 3.529 -0.2224 -0.1688 -0.0196 35199TIP3 H162171 6.942 7.977 3.489 -0.2147 -0.2731 -0.2410 35199TIP3 H262172 7.070 7.913 3.539 -0.3581 0.1677 0.7119 35200TIP3 OH262173 6.823 10.694 1.800 0.0036 0.0638 -0.0704 35200TIP3 H162174 6.847 10.768 1.855 -0.2801 -0.3546 0.6352 35200TIP3 H262175 6.836 10.725 1.710 1.0748 0.5438 0.2410 35201TIP3 OH262176 4.000 3.205 0.690 0.2267 -0.0931 -0.0036 35201TIP3 H162177 4.092 3.179 0.701 -0.3478 -2.4075 -0.3341 35201TIP3 H262178 3.957 3.172 0.769 -0.0593 2.6810 1.1134 35202TIP3 OH262179 5.997 8.119 12.316 -0.0057 0.8473 -0.3854 35202TIP3 H162180 6.054 8.056 12.359 -1.7262 -0.5790 -0.0422 35202TIP3 H262181 6.049 8.154 12.244 1.5057 0.1421 0.3188 35203TIP3 OH262182 7.098 8.098 1.711 0.2904 0.0521 -0.3952 35203TIP3 H162183 7.012 8.135 1.731 0.4184 0.2787 -0.2571 35203TIP3 H262184 7.120 8.135 1.625 0.5637 0.5653 -0.1098 35204TIP3 OH262185 1.750 1.634 10.588 0.1159 -0.3573 0.0002 35204TIP3 H162186 1.713 1.566 10.532 -0.5525 0.4871 -0.6381 35204TIP3 H262187 1.817 1.676 10.533 0.8680 -0.7949 0.5593 35205TIP3 OH262188 11.310 2.779 3.543 0.0203 -0.2312 0.1120 35205TIP3 H162189 11.242 2.715 3.524 0.9984 -1.8344 1.6487 35205TIP3 H262190 11.304 2.844 3.473 -1.9107 -1.2683 -0.7334 35206TIP3 OH262191 0.679 8.650 3.317 0.4478 -0.3795 -0.1634 35206TIP3 H162192 0.645 8.572 3.360 -1.2638 0.9496 1.0578 35206TIP3 H262193 0.681 8.627 3.224 0.5776 -2.0659 0.2213 35207TIP3 OH262194 0.399 9.373 4.196 0.5827 0.0379 -0.3054 35207TIP3 H162195 0.443 9.296 4.160 2.3005 0.2693 1.1437 35207TIP3 H262196 0.470 9.433 4.217 -0.0664 -0.4725 4.3385 35208TIP3 OH262197 8.209 1.181 4.311 0.0970 0.1087 -0.2738 35208TIP3 H162198 8.180 1.105 4.260 0.8066 0.6925 -1.6090 35208TIP3 H262199 8.129 1.217 4.348 -0.1442 -2.0940 1.6600 35209TIP3 OH262200 5.511 6.758 0.802 0.6730 -0.0458 0.7665 35209TIP3 H162201 5.603 6.783 0.806 0.6548 0.0042 0.8960 35209TIP3 H262202 5.505 6.698 0.728 1.0619 -1.0690 1.5484 35210TIP3 OH262203 7.928 8.273 3.256 0.3337 -0.3337 -0.2406 35210TIP3 H162204 7.864 8.332 3.216 -0.8589 -1.3187 0.1513 35210TIP3 H262205 7.893 8.185 3.240 -0.0551 -0.7915 2.6230 35211TIP3 OH262206 7.038 10.490 1.812 0.4740 0.1588 0.1201 35211TIP3 H162207 6.988 10.427 1.761 2.4082 0.1923 -2.0091 35211TIP3 H262208 6.980 10.566 1.821 -0.6376 -0.6242 -0.2879 35212TIP3 OH262209 2.723 3.209 0.487 0.3775 -0.8197 0.5080 35212TIP3 H162210 2.766 3.154 0.553 1.2255 -1.9966 -0.9740 35212TIP3 H262211 2.739 3.299 0.517 0.3780 -1.3221 2.1077 35213TIP3 OH262212 9.512 5.694 12.698 -0.0351 0.3326 -0.3883 35213TIP3 H162213 9.515 5.766 12.761 0.1661 -0.2486 0.2790 35213TIP3 H262214 9.460 5.728 12.625 1.2000 1.6409 -0.7012 35214TIP3 OH262215 5.140 9.155 3.732 0.2232 0.0462 -0.0290 35214TIP3 H162216 5.107 9.130 3.646 1.5059 -1.7152 -0.0716 35214TIP3 H262217 5.194 9.080 3.759 1.2950 1.3214 1.5230 35215TIP3 OH262218 6.745 0.862 1.745 0.1486 0.0944 0.7024 35215TIP3 H162219 6.726 0.843 1.653 -0.9592 -0.3052 1.0006 35215TIP3 H262220 6.796 0.943 1.742 0.3099 -0.0246 -0.2697 35216TIP3 OH262221 10.043 0.859 2.976 -0.1236 0.6319 0.2140 35216TIP3 H162222 10.014 0.783 3.026 0.8049 0.5761 0.6887 35216TIP3 H262223 10.123 0.830 2.932 -0.5225 0.9088 -0.7212 35217TIP3 OH262224 0.218 3.788 11.067 0.4016 0.5050 -0.5854 35217TIP3 H162225 0.154 3.788 10.997 -0.0651 1.7665 -0.1938 35217TIP3 H262226 0.174 3.745 11.140 -0.2319 1.8416 -0.1482 35218TIP3 OH262227 6.844 9.762 12.707 0.3445 -0.1386 0.2133 35218TIP3 H162228 6.868 9.670 12.718 0.8063 -0.1375 -0.6635 35218TIP3 H262229 6.749 9.762 12.698 0.4981 -0.8043 -1.9702 35219TIP3 OH262230 9.939 9.611 12.492 0.2942 0.4987 -0.4218 35219TIP3 H162231 10.021 9.656 12.511 1.2024 -1.2257 -0.1294 35219TIP3 H262232 9.903 9.589 12.578 0.0537 0.3152 -0.5676 35220TIP3 OH262233 3.580 1.772 3.325 0.2086 0.1894 0.4883 35220TIP3 H162234 3.515 1.707 3.349 -1.5049 1.4692 -0.4611 35220TIP3 H262235 3.570 1.782 3.230 3.3771 -1.1901 -0.1021 35221TIP3 OH262236 7.894 3.095 1.861 -0.1581 -0.9271 -0.0749 35221TIP3 H162237 7.915 3.181 1.897 -0.1885 -0.3217 -1.4595 35221TIP3 H262238 7.878 3.040 1.938 0.1076 0.2321 0.8311 35222TIP3 OH262239 0.055 6.129 13.533 -0.1454 0.3197 -0.6690 35222TIP3 H162240 0.023 6.157 13.448 -0.4158 0.5252 -0.5004 35222TIP3 H262241 -0.018 6.082 13.573 0.0942 -0.0773 -0.6890 35223TIP3 OH262242 9.819 7.628 1.214 -0.0687 -0.2913 -0.8355 35223TIP3 H162243 9.750 7.637 1.149 -0.0614 -0.1645 -0.8250 35223TIP3 H262244 9.889 7.685 1.184 -0.5195 0.6653 -0.1064 35224TIP3 OH262245 6.429 0.749 3.281 -0.4192 -0.3615 0.5939 35224TIP3 H162246 6.465 0.700 3.355 0.6321 0.7375 0.8537 35224TIP3 H262247 6.469 0.710 3.204 -1.0963 -1.1585 0.6364 35225TIP3 OH262248 7.528 9.918 0.228 -0.2427 0.3429 -0.6196 35225TIP3 H162249 7.449 9.865 0.239 -0.2024 0.3590 -0.2170 35225TIP3 H262250 7.549 9.948 0.317 1.0263 -0.8390 -0.4820 35226TIP3 OH262251 2.816 1.860 2.380 -0.7487 -0.2304 0.0052 35226TIP3 H162252 2.842 1.950 2.359 -0.9743 -0.1940 -0.1113 35226TIP3 H262253 2.761 1.868 2.458 -0.0554 -0.3486 0.5159 35227TIP3 OH262254 7.536 2.311 3.939 0.2398 -0.4243 0.3383 35227TIP3 H162255 7.457 2.363 3.928 0.6832 0.4749 1.2973 35227TIP3 H262256 7.585 2.355 4.009 0.5733 -2.1813 1.2815 35228TIP3 OH262257 9.019 7.545 1.051 -0.0206 0.0385 0.7516 35228TIP3 H162258 8.960 7.475 1.082 -0.0755 0.6364 2.0410 35228TIP3 H262259 9.107 7.511 1.067 0.0402 -0.9156 -1.3080 35229TIP3 OH262260 1.513 7.370 2.213 0.1386 -0.2846 -0.2838 35229TIP3 H162261 1.545 7.460 2.226 -3.0459 0.7678 1.4717 35229TIP3 H262262 1.464 7.374 2.131 0.6514 -0.6529 -0.6109 35230TIP3 OH262263 10.762 2.472 1.009 0.1384 0.0580 -0.2099 35230TIP3 H162264 10.675 2.512 1.008 1.1664 2.5069 0.3843 35230TIP3 H262265 10.818 2.537 1.054 1.8915 -2.2577 1.2033 35231TIP3 OH262266 2.045 1.848 3.458 1.2700 -0.1011 -0.3275 35231TIP3 H162267 2.020 1.783 3.393 0.7887 0.8266 -1.1054 35231TIP3 H262268 2.069 1.925 3.406 0.3578 0.8358 0.6063 35232TIP3 OH262269 4.105 7.116 3.697 0.0329 -0.3947 -0.0256 35232TIP3 H162270 4.035 7.179 3.686 -0.3672 -0.4866 1.6986 35232TIP3 H262271 4.099 7.059 3.621 -0.9627 0.3532 -0.5241 35233TIP3 OH262272 11.407 1.517 12.415 -0.1314 0.5368 0.0464 35233TIP3 H162273 11.474 1.450 12.401 -0.1423 0.4006 0.6189 35233TIP3 H262274 11.435 1.590 12.359 -0.2571 -0.0298 -0.7655 35234TIP3 OH262275 9.019 6.966 1.957 0.2689 0.6181 1.4720 35234TIP3 H162276 9.077 7.024 1.908 0.4883 -1.2630 -0.7014 35234TIP3 H262277 8.935 7.011 1.959 -0.5528 -0.1529 -3.1289 35235TIP3 OH262278 6.442 6.426 3.875 -0.2717 -0.5057 0.6759 35235TIP3 H162279 6.465 6.428 3.968 -0.0635 0.2196 0.6171 35235TIP3 H262280 6.432 6.333 3.855 1.7124 -0.8309 0.9296 35236TIP3 OH262281 9.588 2.067 1.596 0.0576 0.6318 0.3508 35236TIP3 H162282 9.504 2.029 1.571 0.1387 0.3578 0.4869 35236TIP3 H262283 9.566 2.134 1.660 -0.0314 0.3048 0.6673 35237TIP3 OH262284 9.106 4.921 12.548 -0.0288 0.3721 -0.2517 35237TIP3 H162285 9.053 4.903 12.470 -0.3905 -0.9225 0.2576 35237TIP3 H262286 9.180 4.971 12.515 -0.4811 0.3652 -1.3358 35238TIP3 OH262287 5.701 9.440 0.656 0.0773 0.4275 -0.1950 35238TIP3 H162288 5.636 9.462 0.590 1.0920 0.5198 -1.1789 35238TIP3 H262289 5.767 9.389 0.610 -0.0893 -1.0930 1.1409 35239TIP3 OH262290 7.385 7.484 11.691 -0.6339 -0.8513 -0.2623 35239TIP3 H162291 7.448 7.555 11.681 -0.7966 -0.4233 1.3716 35239TIP3 H262292 7.312 7.524 11.738 -1.0758 -1.9024 -0.0286 35240TIP3 OH262293 9.288 8.383 1.893 0.2184 0.1765 -0.1684 35240TIP3 H162294 9.381 8.367 1.876 0.0968 -0.5998 -0.1524 35240TIP3 H262295 9.283 8.476 1.913 1.3116 -0.1202 1.7789 35241TIP3 OH262296 0.173 0.582 2.506 -0.2626 -0.1379 0.2424 35241TIP3 H162297 0.145 0.534 2.428 -1.2910 1.2321 -0.2755 35241TIP3 H262298 0.094 0.589 2.559 -0.4063 1.7436 -0.1384 35242TIP3 OH262299 0.903 9.606 3.733 -0.1588 -0.3859 0.1595 35242TIP3 H162300 0.871 9.582 3.646 -0.1011 0.1355 -0.0086 35242TIP3 H262301 0.969 9.674 3.716 0.6374 -1.0382 0.5332 35243TIP3 OH262302 5.822 0.978 0.232 -0.3405 -0.4902 -0.7267 35243TIP3 H162303 5.910 1.016 0.229 0.4661 -2.3292 -1.2153 35243TIP3 H262304 5.811 0.951 0.323 -0.1620 -0.7843 -0.7912 35244TIP3 OH262305 2.405 6.361 0.556 -0.2157 0.0722 -0.0140 35244TIP3 H162306 2.408 6.448 0.515 -0.2856 -0.3314 -0.8981 35244TIP3 H262307 2.351 6.373 0.634 0.2860 0.9583 0.2139 35245TIP3 OH262308 7.480 0.549 10.135 0.4900 0.9321 0.0471 35245TIP3 H162309 7.489 0.558 10.230 1.1867 2.0066 -0.1057 35245TIP3 H262310 7.503 0.458 10.117 0.0113 0.6283 0.9377 35246TIP3 OH262311 7.691 11.258 12.897 0.3359 0.1592 -0.1980 35246TIP3 H162312 7.629 11.213 12.953 0.9908 -0.4088 0.0858 35246TIP3 H262313 7.682 11.216 12.811 -0.6380 1.0036 -0.5391 35247TIP3 OH262314 5.178 6.692 5.524 0.4081 0.1241 -0.1131 35247TIP3 H162315 5.233 6.765 5.551 -0.1197 -0.2903 2.2405 35247TIP3 H262316 5.199 6.621 5.585 -1.4171 -0.6281 -0.2870 35248TIP3 OH262317 3.982 8.768 3.072 0.1421 -0.0716 0.6325 35248TIP3 H162318 3.947 8.771 2.983 1.3498 -1.4710 0.0821 35248TIP3 H262319 4.076 8.753 3.061 0.2126 -0.9590 2.1346 35249TIP3 OH262320 7.033 10.990 12.087 0.5475 -0.4753 0.5581 35249TIP3 H162321 7.014 11.050 12.016 1.2606 -0.2395 0.5605 35249TIP3 H262322 6.983 11.024 12.162 -0.1560 -0.6920 0.1956 35250TIP3 OH262323 0.213 4.463 1.918 -0.1583 -0.1643 -0.0702 35250TIP3 H162324 0.121 4.466 1.946 -0.8338 1.1986 -2.1842 35250TIP3 H262325 0.221 4.382 1.869 -0.1567 -0.4112 0.3355 35251TIP3 OH262326 8.741 11.196 11.287 -0.3237 0.6356 0.1574 35251TIP3 H162327 8.783 11.238 11.363 0.0212 -0.4080 0.5635 35251TIP3 H262328 8.758 11.257 11.215 -1.2521 1.9923 1.0273 35252TIP3 OH262329 1.869 2.299 3.406 -1.1423 0.1254 0.3465 35252TIP3 H162330 1.954 2.297 3.449 -1.2206 1.8397 0.6689 35252TIP3 H262331 1.846 2.392 3.403 -1.4133 0.0852 -2.8929 35253TIP3 OH262332 0.180 11.206 0.511 0.4027 0.0694 -0.0490 35253TIP3 H162333 0.143 11.293 0.528 0.6464 0.2656 -0.5121 35253TIP3 H262334 0.179 11.198 0.416 1.2159 -0.0690 -0.0507 35254TIP3 OH262335 4.630 4.460 9.058 0.1032 -0.3843 0.0454 35254TIP3 H162336 4.558 4.498 9.007 0.1710 1.4352 1.2013 35254TIP3 H262337 4.676 4.403 8.996 -1.3708 -0.3386 -1.1571 35255TIP3 OH262338 10.157 5.713 3.709 -0.0559 -0.4601 0.0444 35255TIP3 H162339 10.168 5.807 3.696 -0.8859 -0.3073 0.3817 35255TIP3 H262340 10.202 5.694 3.791 0.2316 -0.3812 -0.0955 35256TIP3 OH262341 8.526 10.605 2.403 0.4231 -0.5011 -0.0513 35256TIP3 H162342 8.582 10.548 2.455 0.4661 -0.1414 0.3028 35256TIP3 H262343 8.574 10.619 2.321 0.6279 -0.5812 0.0556 35257TIP3 OH262344 1.386 7.444 3.591 0.0170 0.2830 0.2993 35257TIP3 H162345 1.387 7.431 3.497 -2.0071 2.0239 -0.0438 35257TIP3 H262346 1.294 7.442 3.615 0.1824 3.2375 1.6378 35258TIP3 OH262347 6.271 9.039 3.684 0.4541 0.0877 -0.1155 35258TIP3 H162348 6.266 8.979 3.758 -1.5843 -1.6902 -1.5622 35258TIP3 H262349 6.357 9.023 3.645 1.4860 0.9467 1.7080 35259TIP3 OH262350 10.333 4.848 4.686 0.1810 0.0409 0.3467 35259TIP3 H162351 10.245 4.862 4.653 0.2959 0.5733 0.2538 35259TIP3 H262352 10.371 4.936 4.693 0.2957 -0.0848 1.5269 35260TIP3 OH262353 6.739 9.357 13.474 0.0186 0.0430 0.6915 35260TIP3 H162354 6.788 9.439 13.479 -0.5974 0.6768 -2.0654 35260TIP3 H262355 6.751 9.317 13.560 1.2354 2.4923 1.7693 35261TIP3 OH262356 2.825 0.086 4.112 -0.0004 0.1435 0.8866 35261TIP3 H162357 2.772 0.165 4.112 -1.6459 -0.9001 0.9323 35261TIP3 H262358 2.803 0.042 4.029 4.6182 2.0023 -1.6517 35262TIP3 OH262359 2.574 3.197 1.850 -0.0977 -0.6588 -0.0786 35262TIP3 H162360 2.579 3.173 1.942 0.1471 -0.5648 -0.0649 35262TIP3 H262361 2.613 3.284 1.846 -3.0278 0.7675 0.2251 35263TIP3 OH262362 5.669 2.151 3.432 0.0899 -0.0601 -0.4082 35263TIP3 H162363 5.612 2.158 3.356 0.5042 -1.4294 -0.8800 35263TIP3 H262364 5.744 2.206 3.411 -0.0479 -0.0048 -0.7633 35264TIP3 OH262365 5.252 1.027 10.551 -0.8893 0.2639 -0.4117 35264TIP3 H162366 5.247 1.040 10.456 -1.1270 0.4515 -0.3752 35264TIP3 H262367 5.321 1.086 10.580 -0.4090 -0.2214 -0.5423 35265TIP3 OH262368 0.105 0.617 2.883 -0.9949 -0.0007 0.1549 35265TIP3 H162369 0.015 0.616 2.915 -0.9910 -2.2856 0.2520 35265TIP3 H262370 0.120 0.528 2.850 0.6300 0.8474 -1.5845 35266TIP3 OH262371 8.545 0.477 3.097 -0.7310 1.1450 0.3930 35266TIP3 H162372 8.489 0.450 3.170 -1.0888 1.4819 0.2484 35266TIP3 H262373 8.495 0.454 3.019 -0.3425 0.7738 0.2509 35267TIP3 OH262374 8.805 7.415 4.344 0.0088 -0.3600 -0.4898 35267TIP3 H162375 8.755 7.489 4.310 0.4820 -0.2773 -1.0188 35267TIP3 H262376 8.895 7.431 4.316 0.0831 -1.2385 -0.8006 35268TIP3 OH262377 11.155 9.807 0.957 0.2043 -0.2908 0.1141 35268TIP3 H162378 11.135 9.753 1.033 0.2891 0.2575 0.5279 35268TIP3 H262379 11.093 9.880 0.961 1.2128 0.5815 0.5451 35269TIP3 OH262380 3.019 7.686 12.069 0.5574 -0.1934 0.4764 35269TIP3 H162381 3.105 7.644 12.060 -0.0954 -1.5293 0.2138 35269TIP3 H262382 2.957 7.613 12.065 -0.6431 0.8341 -0.2423 35270TIP3 OH262383 2.904 5.280 2.155 -0.7273 0.0280 -0.2327 35270TIP3 H162384 2.817 5.291 2.193 0.2044 1.2258 1.7247 35270TIP3 H262385 2.960 5.255 2.229 0.4614 -1.6233 -1.6014 35271TIP3 OH262386 1.068 1.479 0.181 -0.0338 0.1990 0.9736 35271TIP3 H162387 1.154 1.484 0.138 -0.9891 -2.5317 -1.5855 35271TIP3 H262388 1.012 1.537 0.130 -0.6991 -1.5039 -0.3207 35272TIP3 OH262389 0.976 8.593 12.212 0.2292 0.5947 -0.3516 35272TIP3 H162390 1.065 8.617 12.188 -0.2159 1.2661 -1.4195 35272TIP3 H262391 0.948 8.661 12.273 1.1239 -0.7364 1.6473 35273TIP3 OH262392 9.669 5.392 13.522 -0.5964 -0.1185 0.3556 35273TIP3 H162393 9.667 5.297 13.537 -0.5238 0.1873 2.8384 35273TIP3 H262394 9.593 5.425 13.569 -0.7197 1.0651 -0.6239 35274TIP3 OH262395 0.790 4.450 2.869 -0.3775 0.3330 0.1329 35274TIP3 H162396 0.777 4.542 2.889 -3.0113 0.4018 -1.3981 35274TIP3 H262397 0.776 4.405 2.952 0.2952 1.2408 0.7582 35275TIP3 OH262398 7.721 1.948 1.454 0.3528 0.2079 -0.9985 35275TIP3 H162399 7.633 1.977 1.479 -0.0393 -1.0694 -0.7727 35275TIP3 H262400 7.707 1.893 1.377 0.7415 -1.1500 -0.1489 35276TIP3 OH262401 9.763 5.201 0.947 0.1062 -0.1435 0.0599 35276TIP3 H162402 9.812 5.175 1.025 1.0812 -0.8450 -0.7479 35276TIP3 H262403 9.742 5.293 0.961 0.0378 -0.3308 1.2601 35277TIP3 OH262404 0.943 0.421 3.233 -0.0618 -0.6901 -0.3148 35277TIP3 H162405 0.937 0.407 3.139 -0.0796 0.2675 -0.4640 35277TIP3 H262406 0.891 0.349 3.271 -0.8931 -0.5088 -1.0733 35278TIP3 OH262407 11.096 0.456 2.601 -0.3533 0.3790 -0.2542 35278TIP3 H162408 11.157 0.520 2.638 -0.5337 -0.2972 1.2811 35278TIP3 H262409 11.009 0.487 2.629 -0.5160 -0.0293 -0.3056 35279TIP3 OH262410 10.312 1.303 0.441 0.0120 -0.3335 0.0531 35279TIP3 H162411 10.345 1.308 0.531 0.5227 2.1736 -0.1910 35279TIP3 H262412 10.382 1.260 0.392 -0.3607 -1.9153 0.8579 35280TIP3 OH262413 5.616 7.537 3.013 -0.0832 0.0099 0.3148 35280TIP3 H162414 5.658 7.461 2.973 0.4103 0.7925 -0.7171 35280TIP3 H262415 5.595 7.510 3.102 1.5108 -0.8058 0.4626 35281TIP3 OH262416 11.098 8.787 0.868 -0.0061 1.2238 -0.1873 35281TIP3 H162417 11.155 8.824 0.800 -0.0300 2.0425 0.2267 35281TIP3 H262418 11.148 8.795 0.949 -0.2211 0.8153 -0.0118 35282TIP3 OH262419 4.859 10.665 1.984 0.0789 -0.1466 -0.8372 35282TIP3 H162420 4.951 10.688 1.970 0.0490 0.1407 -0.5685 35282TIP3 H262421 4.838 10.700 2.070 0.3112 -2.0804 0.0404 35283TIP3 OH262422 10.859 8.594 1.673 -0.1736 0.3055 -0.5035 35283TIP3 H162423 10.784 8.651 1.689 -1.1291 -0.7923 -0.9755 35283TIP3 H262424 10.824 8.505 1.680 0.4241 -0.2684 -3.3880 35284TIP3 OH262425 6.330 2.688 13.137 0.1723 1.1408 0.0263 35284TIP3 H162426 6.290 2.622 13.081 0.2884 1.4206 -0.3894 35284TIP3 H262427 6.347 2.642 13.220 -0.7752 0.9570 0.1270 35285TIP3 OH262428 5.596 2.421 13.190 0.3879 -0.4442 0.1905 35285TIP3 H162429 5.606 2.481 13.116 -1.8389 1.7509 1.5066 35285TIP3 H262430 5.660 2.452 13.255 0.1583 -0.3231 0.3626 35286TIP3 OH262431 3.912 7.876 5.080 0.0273 0.4009 0.1360 35286TIP3 H162432 3.946 7.942 5.141 0.1864 0.6652 -0.2400 35286TIP3 H262433 3.843 7.832 5.130 0.3919 0.3753 0.6352 35287TIP3 OH262434 10.563 6.066 1.673 0.0599 -0.2914 0.7757 35287TIP3 H162435 10.550 6.016 1.593 -0.5612 -0.7367 1.1518 35287TIP3 H262436 10.499 6.032 1.735 -0.3012 0.8835 1.0859 35288TIP3 OH262437 3.895 7.264 1.769 -0.1357 0.1025 0.2244 35288TIP3 H162438 3.830 7.198 1.794 0.2862 0.4540 2.5197 35288TIP3 H262439 3.951 7.272 1.846 1.5267 1.1431 -1.0316 35289TIP3 OH262440 0.861 7.304 2.623 0.0370 0.1781 -0.9672 35289TIP3 H162441 0.865 7.322 2.717 -0.7800 3.3024 -1.4171 35289TIP3 H262442 0.888 7.212 2.615 -0.5546 -0.4109 2.3515 35290TIP3 OH262443 5.173 9.280 1.964 0.3732 0.0115 0.1318 35290TIP3 H162444 5.233 9.214 2.000 -0.5670 -1.5582 -1.0236 35290TIP3 H262445 5.116 9.303 2.038 1.6442 0.6894 0.9412 35291TIP3 OH262446 11.175 4.966 2.633 0.1413 0.2234 -0.3559 35291TIP3 H162447 11.198 4.897 2.696 -0.8838 0.8612 0.7828 35291TIP3 H262448 11.209 5.047 2.673 0.4795 0.4956 -1.1903 35292TIP3 OH262449 0.060 3.134 10.407 0.1716 -0.1060 0.6363 35292TIP3 H162450 0.120 3.147 10.333 -0.6025 -0.8825 -0.1534 35292TIP3 H262451 -0.015 3.190 10.386 -0.7963 -1.5997 -0.0566 35293TIP3 OH262452 9.149 5.495 0.288 0.4481 0.3639 -0.1794 35293TIP3 H162453 9.094 5.481 0.210 1.0784 0.7334 -0.7056 35293TIP3 H262454 9.232 5.453 0.265 0.2056 -0.7037 0.8402 35294TIP3 OH262455 9.569 0.934 4.031 -0.1325 -0.1318 -0.0866 35294TIP3 H162456 9.600 0.862 3.976 -0.0483 0.3088 -0.6252 35294TIP3 H262457 9.600 1.013 3.986 1.1606 0.2052 1.3194 35295TIP3 OH262458 7.133 5.802 11.565 0.2224 0.0194 0.5489 35295TIP3 H162459 7.051 5.837 11.599 0.3464 0.8928 -0.0112 35295TIP3 H262460 7.168 5.873 11.511 1.5163 -0.2073 1.0581 35296TIP3 OH262461 1.154 9.523 11.962 0.1768 -0.0284 -0.5631 35296TIP3 H162462 1.115 9.568 12.037 -1.4383 0.0149 -1.3901 35296TIP3 H262463 1.148 9.430 11.984 -0.4324 -0.0237 -0.6776 35297TIP3 OH262464 8.045 8.128 13.552 -0.4253 -0.2291 -0.4252 35297TIP3 H162465 8.033 8.185 13.628 0.6505 -0.3249 -0.1597 35297TIP3 H262466 8.107 8.175 13.496 1.6758 -1.7383 0.4971 35298TIP3 OH262467 1.239 5.090 4.096 0.5602 0.3690 -0.7643 35298TIP3 H162468 1.178 5.156 4.130 0.6112 -0.3626 0.8511 35298TIP3 H262469 1.324 5.135 4.095 0.5795 0.3880 0.2403 35299TIP3 OH262470 8.022 1.769 2.941 -0.2379 0.1749 0.2732 35299TIP3 H162471 7.955 1.746 2.877 -0.4378 1.9071 -0.1801 35299TIP3 H262472 8.104 1.765 2.892 0.1141 -2.2751 0.9082 35300TIP3 OH262473 1.465 0.834 4.065 -0.1297 0.3223 0.4097 35300TIP3 H162474 1.455 0.739 4.070 1.7360 0.0986 0.7476 35300TIP3 H262475 1.466 0.862 4.157 -2.9384 1.0077 0.3155 35301TIP3 OH262476 11.066 2.972 1.086 0.1626 0.3536 -0.8241 35301TIP3 H162477 11.158 2.956 1.104 0.3060 0.5602 -1.3745 35301TIP3 H262478 11.028 2.992 1.172 0.6936 0.6074 -0.6449 35302TIP3 OH262479 2.930 9.284 3.915 -0.5917 0.0907 -0.2962 35302TIP3 H162480 2.916 9.328 3.999 -1.0924 -0.8651 0.1370 35302TIP3 H262481 3.016 9.243 3.925 -1.1485 -0.9886 0.2036 35303TIP3 OH262482 10.642 9.968 1.736 -0.3018 -0.4644 -0.3261 35303TIP3 H162483 10.672 9.911 1.806 0.4033 1.3223 0.9202 35303TIP3 H262484 10.721 9.993 1.689 -0.6648 -0.9286 -1.2081 35304TIP3 OH262485 11.500 6.214 4.285 1.0586 -0.2404 0.2404 35304TIP3 H162486 11.466 6.158 4.215 -0.4174 1.9358 -0.9097 35304TIP3 H262487 11.464 6.178 4.365 1.2908 -1.7144 -0.2870 35305TIP3 OH262488 5.958 7.473 4.268 0.0122 -1.0949 0.1052 35305TIP3 H162489 6.043 7.487 4.226 -0.0520 -2.2765 -0.4555 35305TIP3 H262490 5.978 7.472 4.362 0.5998 -1.2077 -0.0164 35306TIP3 OH262491 0.686 2.942 13.272 0.0775 0.3696 0.0194 35306TIP3 H162492 0.695 2.929 13.366 -0.0973 1.0405 0.1385 35306TIP3 H262493 0.743 3.016 13.252 -2.1968 2.3022 0.1733 35307TIP3 OH262494 6.132 4.344 3.983 0.0848 0.1574 0.1004 35307TIP3 H162495 6.201 4.316 3.923 -0.3431 0.2303 -0.4378 35307TIP3 H262496 6.057 4.364 3.926 -0.1642 0.7366 0.6156 35308TIP3 OH262497 7.316 6.877 3.560 -0.4599 -0.3105 -0.0154 35308TIP3 H162498 7.256 6.951 3.563 0.8974 0.8194 0.8209 35308TIP3 H262499 7.305 6.834 3.645 -1.4265 -1.2393 -0.5975 35309TIP3 OH262500 10.367 4.136 2.402 -0.0247 0.2372 -0.1339 35309TIP3 H162501 10.457 4.168 2.391 -0.2195 0.7470 -0.2617 35309TIP3 H262502 10.364 4.105 2.492 0.4354 -0.2903 -0.2913 35310TIP3 OH262503 11.524 7.190 4.945 -0.5808 0.2425 -0.1758 35310TIP3 H162504 11.567 7.128 5.004 -0.9124 0.6600 0.5037 35310TIP3 H262505 11.574 7.271 4.954 1.6524 -0.6049 -3.1536 35311TIP3 OH262506 0.112 3.374 1.258 -0.4008 0.0158 0.0741 35311TIP3 H162507 0.099 3.441 1.191 0.1091 -0.5017 -0.5609 35311TIP3 H262508 0.165 3.307 1.214 -1.0848 -0.9053 0.6158 35312TIP3 OH262509 10.160 11.504 3.318 0.0585 -0.6637 0.0790 35312TIP3 H162510 10.080 11.496 3.370 0.0623 1.6056 0.5441 35312TIP3 H262511 10.132 11.489 3.228 -1.1123 0.9441 0.1300 35313TIP3 OH262512 9.335 11.170 3.870 -0.2003 -0.0189 0.9520 35313TIP3 H162513 9.249 11.194 3.836 -0.1789 -0.7905 0.3157 35313TIP3 H262514 9.397 11.216 3.815 -0.1839 -0.6479 0.4291 35314TIP3 OH262515 6.710 4.518 0.822 0.7712 -0.0267 -0.1006 35314TIP3 H162516 6.719 4.450 0.890 1.3130 0.0482 -0.0936 35314TIP3 H262517 6.783 4.502 0.762 -0.1649 -0.5919 -1.1231 35315TIP3 OH262518 3.697 5.888 4.119 0.1724 -0.0640 -0.1110 35315TIP3 H162519 3.726 5.870 4.030 -0.8731 1.0167 -0.6854 35315TIP3 H262520 3.755 5.835 4.174 2.1461 0.7493 -1.2971 35316TIP3 OH262521 8.077 0.245 3.798 0.4902 -0.3171 0.6569 35316TIP3 H162522 8.080 0.213 3.708 1.1621 -3.3026 1.6119 35316TIP3 H262523 8.000 0.203 3.836 0.1713 0.9568 1.4668 35317TIP3 OH262524 6.463 8.998 2.969 -0.3182 0.5193 -0.2367 35317TIP3 H162525 6.465 9.093 2.980 -0.2273 0.7625 -2.0630 35317TIP3 H262526 6.379 8.972 3.008 -0.8310 1.5012 -0.6228 35318TIP3 OH262527 10.861 5.616 4.219 -0.4981 -0.2190 0.2016 35318TIP3 H162528 10.923 5.547 4.196 -1.7712 -1.5547 0.6228 35318TIP3 H262529 10.904 5.697 4.191 1.6059 -1.0343 0.8579 35319TIP3 OH262530 3.377 3.704 0.597 0.0387 -0.2312 -0.2255 35319TIP3 H162531 3.364 3.707 0.692 -1.6597 -0.8522 -0.3977 35319TIP3 H262532 3.428 3.783 0.577 -0.0769 0.2111 1.1233 35320TIP3 OH262533 5.595 4.018 0.891 0.3650 0.0812 -0.1042 35320TIP3 H162534 5.567 4.036 0.801 0.9651 1.7166 0.0191 35320TIP3 H262535 5.621 3.926 0.890 1.0859 0.2807 -1.7908 35321TIP3 OH262536 7.276 6.103 4.508 0.0792 0.3170 0.1232 35321TIP3 H162537 7.267 6.196 4.489 -0.8510 0.3653 0.7152 35321TIP3 H262538 7.292 6.098 4.602 0.0578 -0.1190 0.1085 35322TIP3 OH262539 10.655 6.601 4.723 0.6166 0.6873 0.8466 35322TIP3 H162540 10.682 6.628 4.811 0.5279 -1.8453 1.7205 35322TIP3 H262541 10.736 6.577 4.679 0.3608 -3.0186 2.0942 35323TIP3 OH262542 3.462 0.071 12.666 -0.1685 -0.1258 -0.1957 35323TIP3 H162543 3.430 -0.003 12.614 -1.3722 -0.2530 0.6914 35323TIP3 H262544 3.535 0.106 12.615 0.3073 -1.8035 -0.7171 35324TIP3 OH262545 1.360 6.036 2.397 0.0999 -0.2514 -0.3774 35324TIP3 H162546 1.283 6.041 2.453 -0.6540 -2.6932 -1.0871 35324TIP3 H262547 1.434 6.040 2.457 -0.6517 -0.9760 0.6166 35325TIP3 OH262548 7.363 1.880 3.149 -0.0430 0.5321 -0.2349 35325TIP3 H162549 7.378 1.931 3.069 -0.4171 2.3380 0.7782 35325TIP3 H262550 7.338 1.793 3.118 -0.8123 1.3560 -2.0908 35326TIP3 OH262551 10.812 5.825 1.496 -0.3305 -0.0827 -0.7117 35326TIP3 H162552 10.736 5.796 1.445 -0.6329 -3.4303 1.3671 35326TIP3 H262553 10.884 5.771 1.465 0.6020 1.1277 -0.7406 35327TIP3 OH262554 8.658 10.649 2.669 -0.1696 -0.0403 -0.3153 35327TIP3 H162555 8.720 10.707 2.624 0.1292 -0.0319 0.1106 35327TIP3 H262556 8.711 10.573 2.695 -0.0400 0.5382 1.1929 35328TIP3 OH262557 11.218 7.951 1.387 0.1014 -0.1467 0.9339 35328TIP3 H162558 11.154 7.882 1.407 1.0561 -0.9681 1.2775 35328TIP3 H262559 11.260 7.969 1.471 1.1707 -0.5264 0.5011 35329TIP3 OH262560 4.785 8.391 2.667 0.6937 0.6073 0.4878 35329TIP3 H162561 4.861 8.337 2.688 0.0196 0.0069 1.4830 35329TIP3 H262562 4.807 8.478 2.700 2.1477 1.2362 -1.9010 35330TIP3 OH262563 0.406 10.904 0.383 0.5279 0.1869 -0.2328 35330TIP3 H162564 0.396 10.811 0.362 -2.0425 0.7534 -1.8555 35330TIP3 H262565 0.329 10.924 0.436 0.3933 1.6550 -0.9546 35331TIP3 OH262566 0.127 4.647 4.402 -0.0974 0.3470 -0.1571 35331TIP3 H162567 0.107 4.722 4.457 0.6449 -0.0697 0.7134 35331TIP3 H262568 0.058 4.646 4.336 -1.6860 0.1987 1.4341 35332TIP3 OH262569 1.057 1.362 1.535 0.2095 -0.0181 0.1473 35332TIP3 H162570 1.147 1.392 1.546 -0.5291 1.5266 3.3677 35332TIP3 H262571 1.050 1.339 1.442 3.7313 0.2495 -0.3229 35333TIP3 OH262572 3.137 5.465 1.688 -0.5079 0.1661 0.6036 35333TIP3 H162573 3.223 5.445 1.651 -1.6806 -1.0817 -1.7584 35333TIP3 H262574 3.108 5.382 1.727 -0.7305 0.5062 1.1661 35334TIP3 OH262575 8.985 7.426 0.622 -0.1670 -0.0891 -0.2675 35334TIP3 H162576 9.023 7.438 0.535 -2.0812 -1.1486 -1.3143 35334TIP3 H262577 8.926 7.351 0.612 -0.6437 -0.0570 1.8804 35335TIP3 OH262578 1.029 11.395 0.272 0.5949 0.0592 0.1042 35335TIP3 H162579 1.071 11.470 0.230 -2.1929 1.7268 0.0360 35335TIP3 H262580 0.992 11.344 0.200 0.0383 0.2151 0.2736 35336TIP3 OH262581 10.108 10.712 5.340 -0.6965 -0.7119 0.5780 35336TIP3 H162582 10.123 10.647 5.271 0.8078 0.8149 -0.6331 35336TIP3 H262583 10.026 10.685 5.382 0.3984 -3.9515 0.8528 35337TIP3 OH262584 9.887 5.804 2.600 0.1569 0.1362 0.4231 35337TIP3 H162585 9.882 5.842 2.512 1.7749 -0.5276 0.0144 35337TIP3 H262586 9.832 5.862 2.654 -1.2427 0.2931 -1.0756 35338TIP3 OH262587 8.152 0.668 9.956 -0.1529 0.4327 0.1587 35338TIP3 H162588 8.117 0.742 10.006 -1.6904 1.2547 -1.9542 35338TIP3 H262589 8.115 0.680 9.868 3.7474 0.1169 -1.7454 35339TIP3 OH262590 6.876 6.746 1.328 0.3260 0.2954 -0.2164 35339TIP3 H162591 6.877 6.664 1.277 -0.8675 0.3475 -0.3526 35339TIP3 H262592 6.900 6.719 1.417 -2.5929 -0.7044 0.3801 35340TIP3 OH262593 11.294 8.018 3.808 -0.5535 0.1741 0.3860 35340TIP3 H162594 11.229 8.088 3.802 0.1880 0.8726 0.3597 35340TIP3 H262595 11.254 7.945 3.761 -1.7774 0.2226 1.2825 35341TIP3 OH262596 1.613 7.035 12.850 -0.3767 -0.8135 0.4424 35341TIP3 H162597 1.529 7.082 12.852 0.3416 0.5096 0.8291 35341TIP3 H262598 1.666 7.077 12.918 1.3527 -0.0996 -1.2384 35342TIP3 OH262599 6.769 3.819 13.359 -0.7844 0.0769 -0.1197 35342TIP3 H162600 6.768 3.755 13.288 -0.6384 0.8522 -0.8409 35342TIP3 H262601 6.793 3.769 13.437 -1.0568 -0.8077 -0.5984 35343TIP3 OH262602 6.529 7.380 3.980 0.0601 0.3903 -0.4697 35343TIP3 H162603 6.473 7.308 3.952 1.2353 -1.4318 1.5931 35343TIP3 H262604 6.471 7.440 4.026 -0.5003 -0.6105 0.1591 35344TIP3 OH262605 5.182 1.339 1.733 0.1918 0.0237 0.2696 35344TIP3 H162606 5.275 1.339 1.756 0.6016 -2.3615 -1.0534 35344TIP3 H262607 5.142 1.400 1.795 2.4052 -0.0409 1.8815 35345TIP3 OH262608 0.747 2.628 9.514 0.9446 -0.2170 -0.2823 35345TIP3 H162609 0.823 2.686 9.508 -1.2951 2.8905 -0.8999 35345TIP3 H262610 0.753 2.572 9.437 3.3379 -1.1572 0.4969 35346TIP3 OH262611 6.232 5.617 4.438 -0.2552 -0.2271 0.2786 35346TIP3 H162612 6.152 5.670 4.433 0.0414 0.1335 -2.1077 35346TIP3 H262613 6.214 5.541 4.382 1.3548 0.3887 -1.1884 35347TIP3 OH262614 6.493 9.760 2.072 0.4568 0.4995 0.2502 35347TIP3 H162615 6.460 9.710 1.997 1.3797 0.3346 -0.0595 35347TIP3 H262616 6.530 9.840 2.033 1.9711 -0.1068 0.3910 35348TIP3 OH262617 0.924 0.165 2.370 -0.0793 -0.0612 -0.6300 35348TIP3 H162618 0.944 0.187 2.279 -0.0865 1.4546 -0.2951 35348TIP3 H262619 0.946 0.072 2.378 2.0610 0.2997 -1.5925 35349TIP3 OH262620 4.359 6.872 4.148 -0.0706 -0.3791 0.2635 35349TIP3 H162621 4.318 6.802 4.097 0.5491 0.0518 -0.8808 35349TIP3 H262622 4.335 6.952 4.101 0.5415 0.0265 0.6314 35350TIP3 OH262623 4.381 6.471 3.194 -0.2370 0.3268 0.0196 35350TIP3 H162624 4.385 6.432 3.281 -2.3592 0.0346 0.0496 35350TIP3 H262625 4.460 6.524 3.187 2.0265 -2.7266 0.5660 35351TIP3 OH262626 10.385 7.512 2.787 -0.5645 -0.1473 0.6632 35351TIP3 H162627 10.448 7.440 2.797 0.5391 0.9285 1.8595 35351TIP3 H262628 10.305 7.479 2.829 -0.1764 -0.7983 0.9125 35352TIP3 OH262629 4.740 1.146 4.093 -0.1059 0.0651 -0.3548 35352TIP3 H162630 4.647 1.126 4.088 0.0816 -1.2288 0.7285 35352TIP3 H262631 4.776 1.112 4.011 -0.7731 1.9233 -1.4773 35353TIP3 OH262632 2.655 10.421 2.150 -0.0428 -0.1245 0.1510 35353TIP3 H162633 2.611 10.337 2.163 0.1304 -0.2255 0.0784 35353TIP3 H262634 2.631 10.448 2.062 1.4578 -1.0252 -0.5853 35354TIP3 OH262635 11.014 6.413 0.049 -0.0768 -0.1771 0.0594 35354TIP3 H162636 11.012 6.489 0.107 0.2239 -0.5328 0.5415 35354TIP3 H262637 10.970 6.442 -0.031 -0.4719 0.3254 0.4562 35355TIP3 OH262638 9.814 8.390 2.466 0.0889 0.1448 0.5560 35355TIP3 H162639 9.806 8.485 2.463 -0.8034 0.0478 -0.5409 35355TIP3 H262640 9.724 8.358 2.471 0.0810 -0.7105 -2.7424 35356TIP3 OH262641 7.508 3.089 3.146 0.3695 -0.4850 0.3150 35356TIP3 H162642 7.474 3.029 3.212 0.1626 -0.6874 0.0217 35356TIP3 H262643 7.520 3.172 3.193 -1.4921 -0.1091 0.2064 35357TIP3 OH262644 1.515 6.677 1.620 -0.3601 0.4779 -0.0975 35357TIP3 H162645 1.540 6.727 1.543 -0.0968 -1.1239 -1.0914 35357TIP3 H262646 1.422 6.659 1.607 0.4612 -3.0833 -2.0839 35358TIP3 OH262647 11.504 6.338 3.435 0.1841 0.0132 0.3412 35358TIP3 H162648 11.515 6.356 3.342 -0.5907 -0.7492 0.0883 35358TIP3 H262649 11.421 6.380 3.458 0.7640 0.8988 0.8965 35359TIP3 OH262650 3.398 5.396 4.503 0.0666 0.4001 0.0475 35359TIP3 H162651 3.425 5.483 4.475 -0.9326 0.0442 -2.2733 35359TIP3 H262652 3.416 5.339 4.427 0.1520 -1.3100 1.2810 35360TIP3 OH262653 2.219 2.226 1.047 -0.5229 -0.9242 0.0968 35360TIP3 H162654 2.194 2.309 1.005 -0.7448 0.6040 2.9888 35360TIP3 H262655 2.295 2.196 0.997 -0.8530 0.6795 -1.4689 35361TIP3 OH262656 8.063 10.001 0.338 0.0800 0.5050 -0.1556 35361TIP3 H162657 8.149 10.002 0.380 0.8173 0.5079 -1.6097 35361TIP3 H262658 8.077 9.956 0.255 -1.6228 -0.7361 0.1590 35362TIP3 OH262659 7.211 0.729 9.896 -0.5050 -0.2763 -0.3314 35362TIP3 H162660 7.306 0.732 9.891 -0.3967 -1.3417 0.5792 35362TIP3 H262661 7.182 0.727 9.805 0.2806 1.0151 -0.6268 35363TIP3 OH262662 1.264 3.045 0.594 0.0949 -0.5563 0.3658 35363TIP3 H162663 1.200 3.096 0.544 -0.6798 -0.5147 1.3611 35363TIP3 H262664 1.341 3.102 0.599 -0.0829 -0.2675 -0.1557 35364TIP3 OH262665 8.596 6.592 2.028 0.7249 -0.0031 -0.8921 35364TIP3 H162666 8.613 6.500 2.048 -0.8583 -0.2530 -0.5708 35364TIP3 H262667 8.638 6.640 2.099 -2.5030 -0.7595 1.7975 35365TIP3 OH262668 11.203 8.910 4.197 0.2086 0.5703 0.4415 35365TIP3 H162669 11.153 8.986 4.226 1.2840 0.3485 3.1549 35365TIP3 H262670 11.136 8.844 4.177 -0.6724 1.6912 -0.4278 35366TIP3 OH262671 1.872 7.732 4.882 -0.2200 0.6250 0.1554 35366TIP3 H162672 1.863 7.754 4.975 -0.6884 1.4266 -0.0700 35366TIP3 H262673 1.885 7.816 4.838 -1.0932 0.3712 -0.6220 35367TIP3 OH262674 0.892 8.798 12.373 -0.6468 0.0136 -0.4350 35367TIP3 H162675 0.974 8.825 12.415 -0.1643 -2.6544 0.5290 35367TIP3 H262676 0.837 8.767 12.446 -1.3866 -0.9298 -1.3586 35368TIP3 OH262677 1.776 8.522 0.269 -0.0320 0.1523 -0.2131 35368TIP3 H162678 1.684 8.537 0.289 0.4165 0.8231 1.5832 35368TIP3 H262679 1.821 8.598 0.306 1.4175 -1.1329 0.8007 35369TIP3 OH262680 10.173 4.873 0.336 0.0059 -0.8671 -0.1236 35369TIP3 H162681 10.098 4.820 0.310 -1.3618 0.6353 0.5552 35369TIP3 H262682 10.151 4.904 0.424 1.6066 -0.6861 0.2423 35370TIP3 OH262683 0.298 4.967 1.861 -0.6101 0.4070 -0.0747 35370TIP3 H162684 0.251 4.888 1.887 -1.2943 1.2492 1.4045 35370TIP3 H262685 0.289 5.026 1.936 0.1044 1.7947 -1.0289 35371TIP3 OH262686 2.941 7.148 3.263 0.4572 -0.3679 -0.3487 35371TIP3 H162687 2.935 7.217 3.329 -0.2136 -0.6279 -0.1275 35371TIP3 H262688 2.874 7.171 3.198 -0.8965 -1.6449 0.5383 35372TIP3 OH262689 11.239 8.898 5.071 -0.3449 -1.0238 0.7369 35372TIP3 H162690 11.200 8.984 5.082 0.1587 -0.6615 -0.1662 35372TIP3 H262691 11.167 8.837 5.082 -0.8016 -0.4634 0.9009 35373TIP3 OH262692 8.453 9.303 3.650 0.5012 0.0231 -0.0208 35373TIP3 H162693 8.501 9.379 3.684 2.5574 -2.0408 2.1160 35373TIP3 H262694 8.424 9.256 3.728 0.5277 -2.1050 -1.2055 35374TIP3 OH262695 9.809 1.884 12.658 0.1158 -0.4209 -0.1727 35374TIP3 H162696 9.806 1.941 12.581 0.9374 0.4962 0.4506 35374TIP3 H262697 9.805 1.796 12.623 -1.1065 0.0017 -1.1753 35375TIP3 OH262698 10.781 7.576 4.100 0.1874 -0.0993 -0.2860 35375TIP3 H162699 10.786 7.588 4.005 -0.0586 0.8280 -0.1912 35375TIP3 H262700 10.762 7.483 4.112 0.5613 -0.2915 -1.1332 35376TIP3 OH262701 3.099 9.372 1.043 -0.1728 0.3279 -0.6038 35376TIP3 H162702 3.139 9.359 1.129 -0.6327 -1.4084 -0.6044 35376TIP3 H262703 3.023 9.427 1.060 -0.2252 0.0463 0.0991 35377TIP3 OH262704 5.098 0.277 2.561 0.8000 -0.2477 0.5283 35377TIP3 H162705 5.078 0.341 2.493 1.5912 0.6559 1.1170 35377TIP3 H262706 5.015 0.266 2.608 0.6247 0.2470 0.3454 35378TIP3 OH262707 10.249 2.259 12.749 -0.3182 0.7174 -0.0320 35378TIP3 H162708 10.164 2.219 12.733 0.1397 -0.0353 -0.6805 35378TIP3 H262709 10.310 2.185 12.751 0.5545 1.3670 -1.2367 35379TIP3 OH262710 11.179 7.530 2.832 -0.2980 0.2425 -0.2915 35379TIP3 H162711 11.142 7.459 2.883 -1.7266 0.4597 -0.9753 35379TIP3 H262712 11.221 7.587 2.897 -2.0193 0.4873 0.6801 35380TIP3 OH262713 2.752 4.460 11.223 0.1190 -0.0290 -0.0892 35380TIP3 H162714 2.838 4.431 11.193 0.7775 -1.3104 2.6567 35380TIP3 H262715 2.746 4.551 11.196 1.4915 -0.4483 -2.0283 35381TIP3 OH262716 9.480 9.664 3.315 0.3545 -0.0359 -0.7418 35381TIP3 H162717 9.539 9.589 3.318 1.5157 0.6868 -2.9050 35381TIP3 H262718 9.534 9.738 3.345 -1.1745 -0.1439 2.7811 35382TIP3 OH262719 4.327 5.982 1.057 0.0362 0.7561 -0.0853 35382TIP3 H162720 4.411 5.996 1.102 0.1703 0.8999 -0.3767 35382TIP3 H262721 4.339 5.899 1.012 -0.6027 -0.1156 1.2826 35383TIP3 OH262722 0.228 10.317 3.894 -0.2946 0.0880 0.0348 35383TIP3 H162723 0.260 10.296 3.807 -0.5223 -0.5287 0.0901 35383TIP3 H262724 0.134 10.333 3.882 -0.3531 -0.1350 0.1855 35384TIP3 OH262725 8.140 9.531 4.552 0.0096 0.3826 -0.2747 35384TIP3 H162726 8.233 9.535 4.577 -0.1155 -0.1686 0.2973 35384TIP3 H262727 8.119 9.438 4.552 -0.1630 0.3867 -1.9051 35385TIP3 OH262728 5.581 4.929 4.286 0.3212 -0.0281 -0.2234 35385TIP3 H162729 5.557 4.850 4.237 0.3070 -1.7005 2.2880 35385TIP3 H262730 5.673 4.917 4.308 0.1634 0.3286 0.6943 35386TIP3 OH262731 0.221 4.964 0.424 0.4078 0.2500 -0.4648 35386TIP3 H162732 0.297 4.982 0.479 -0.0406 -0.6449 0.4714 35386TIP3 H262733 0.256 4.958 0.335 1.2239 1.1572 -0.2242 35387TIP3 OH262734 2.547 7.299 5.063 -0.1935 -0.3861 -0.0403 35387TIP3 H162735 2.590 7.384 5.060 1.0063 -0.9897 -2.1107 35387TIP3 H262736 2.495 7.295 4.982 -2.7473 -0.4484 1.5013 35388TIP3 OH262737 3.297 8.835 3.218 -0.6230 0.5790 0.1317 35388TIP3 H162738 3.293 8.823 3.123 -1.6176 -0.7084 0.3081 35388TIP3 H262739 3.388 8.859 3.235 0.7815 -3.3902 -0.7311 35389TIP3 OH262740 0.824 11.031 0.888 -1.1400 0.1718 -0.4530 35389TIP3 H162741 0.750 11.050 0.945 0.0576 2.0861 0.5869 35389TIP3 H262742 0.846 11.115 0.848 0.1826 -0.4281 -1.0588 35390TIP3 OH262743 5.046 7.247 1.041 0.2239 0.2943 -0.0546 35390TIP3 H162744 5.090 7.331 1.035 -0.1577 0.4450 -0.9074 35390TIP3 H262745 5.021 7.226 0.951 -0.2931 -0.4015 0.2374 35391TIP3 OH262746 9.241 9.547 0.010 0.2172 -0.3173 0.4049 35391TIP3 H162747 9.169 9.585 -0.041 1.4802 0.5268 -0.8265 35391TIP3 H262748 9.224 9.577 0.099 0.6348 2.4906 -0.3469 35392TIP3 OH262749 6.470 8.846 11.107 -0.3293 0.0553 0.0229 35392TIP3 H162750 6.562 8.862 11.085 -0.8754 0.0406 -2.6507 35392TIP3 H262751 6.451 8.908 11.177 0.9019 2.4646 -1.6304 35393TIP3 OH262752 6.740 9.828 0.226 0.2181 0.2388 0.1771 35393TIP3 H162753 6.705 9.906 0.184 1.0602 0.3737 -0.3109 35393TIP3 H262754 6.682 9.811 0.301 0.1997 1.4954 0.4580 35394TIP3 OH262755 3.833 0.935 2.676 0.4464 0.0255 0.2392 35394TIP3 H162756 3.889 0.907 2.749 -0.0157 -0.4978 0.3960 35394TIP3 H262757 3.775 0.861 2.660 0.4250 0.2084 -0.5486 35395TIP3 OH262758 4.557 8.217 2.684 -0.0264 -0.0232 0.3526 35395TIP3 H162759 4.639 8.264 2.673 0.4110 -0.6873 0.7022 35395TIP3 H262760 4.491 8.273 2.643 0.5959 0.5245 0.0905 35396TIP3 OH262761 5.910 10.075 3.919 0.2163 -0.3170 -0.0885 35396TIP3 H162762 5.892 10.011 3.988 -1.3657 -0.1915 -0.3604 35396TIP3 H262763 5.963 10.141 3.962 -0.6135 -0.3250 0.9864 35397TIP3 OH262764 3.159 5.732 1.604 -0.6256 0.5256 -0.2249 35397TIP3 H162765 3.254 5.724 1.599 -0.7068 -0.2993 -0.8400 35397TIP3 H262766 3.129 5.646 1.635 -1.0050 1.7156 3.1512 35398TIP3 OH262767 0.297 9.423 1.106 0.1611 0.4414 -0.2773 35398TIP3 H162768 0.370 9.474 1.141 1.3379 -0.3769 -1.4546 35398TIP3 H262769 0.301 9.436 1.011 -2.0292 1.3955 -0.2995 35399TIP3 OH262770 8.224 6.821 13.503 0.4061 0.2064 0.2543 35399TIP3 H162771 8.257 6.892 13.449 -0.2486 -0.7176 -1.4238 35399TIP3 H262772 8.189 6.864 13.581 -0.5031 1.7895 -0.9710 35400TIP3 OH262773 10.475 5.634 13.444 0.3553 -0.2742 0.2814 35400TIP3 H162774 10.428 5.683 13.376 0.8084 -1.7228 -1.1462 35400TIP3 H262775 10.407 5.605 13.504 0.0399 1.7615 1.0038 35401TIP3 OH262776 9.630 8.194 2.997 0.4018 0.4701 -0.2098 35401TIP3 H162777 9.551 8.142 2.981 0.0016 1.1177 -0.3702 35401TIP3 H262778 9.677 8.145 3.064 -1.7521 1.7217 2.4121 35402TIP3 OH262779 5.276 8.452 4.424 0.6277 0.1095 -0.2355 35402TIP3 H162780 5.312 8.371 4.388 1.5986 0.4339 -0.0387 35402TIP3 H262781 5.298 8.449 4.517 1.5418 1.0253 -0.4016 35403TIP3 OH262782 1.737 2.278 12.187 0.4664 -0.0088 0.3074 35403TIP3 H162783 1.655 2.323 12.207 -0.2215 -0.7434 -0.7796 35403TIP3 H262784 1.792 2.294 12.264 -1.4825 -1.3849 2.1066 35404TIP3 OH262785 3.788 1.361 2.976 -0.5613 -0.2402 0.1187 35404TIP3 H162786 3.776 1.435 2.916 0.8202 0.2185 0.3764 35404TIP3 H262787 3.729 1.380 3.049 -2.3527 -0.8633 -1.0979 35405TIP3 OH262788 3.837 0.910 13.261 -0.4322 0.5036 0.3671 35405TIP3 H162789 3.897 0.861 13.205 -1.4340 1.0991 -1.3129 35405TIP3 H262790 3.797 0.844 13.318 -1.7196 -0.7084 -1.8085 35406TIP3 OH262791 0.997 5.520 3.764 -0.3005 -0.2213 -0.1175 35406TIP3 H162792 0.945 5.508 3.844 0.5730 -0.0894 0.4886 35406TIP3 H262793 1.039 5.435 3.750 -1.8466 -0.8265 -1.5007 35407TIP3 OH262794 5.313 9.608 13.253 -0.2618 -0.1950 -0.1062 35407TIP3 H162795 5.382 9.606 13.186 0.5638 0.2945 0.7192 35407TIP3 H262796 5.250 9.671 13.219 0.9146 1.2382 0.2792 35408TIP3 OH262797 2.260 3.844 2.819 -0.1772 0.7396 -0.0546 35408TIP3 H162798 2.201 3.899 2.871 -0.7015 -0.4456 0.6651 35408TIP3 H262799 2.204 3.772 2.788 0.6391 0.2188 -0.3528 35409TIP3 OH262800 3.218 5.855 1.952 -0.1201 -0.1985 0.3822 35409TIP3 H162801 3.299 5.839 1.903 1.6214 0.6734 2.7714 35409TIP3 H262802 3.212 5.781 2.013 -1.2760 -0.3803 0.0610 35410TIP3 OH262803 0.432 3.605 3.713 0.0725 -0.2485 0.0091 35410TIP3 H162804 0.388 3.563 3.786 0.8093 -1.6645 -0.3279 35410TIP3 H262805 0.525 3.607 3.738 0.0595 1.2400 0.0340 35411TIP3 OH262806 9.430 4.463 3.892 -0.1030 0.0788 -0.5173 35411TIP3 H162807 9.368 4.507 3.833 0.3033 1.4632 0.0400 35411TIP3 H262808 9.470 4.395 3.838 -0.4791 0.6455 -1.5424 35412TIP3 OH262809 4.093 4.354 12.121 -0.2684 -0.0886 -0.3323 35412TIP3 H162810 4.154 4.401 12.178 -0.9928 -0.9852 1.2416 35412TIP3 H262811 4.124 4.264 12.122 -0.9394 -0.3260 -0.4398 35413TIP3 OH262812 1.432 1.220 0.519 0.3291 -0.7821 -0.3203 35413TIP3 H162813 1.454 1.249 0.431 -1.3976 3.1429 0.3557 35413TIP3 H262814 1.508 1.244 0.572 -0.3967 1.1509 -0.0719 35414TIP3 OH262815 6.420 5.521 2.990 0.3029 0.6626 0.2875 35414TIP3 H162816 6.469 5.602 3.000 0.2881 0.5627 1.3353 35414TIP3 H262817 6.479 5.462 2.944 0.4543 1.1439 -0.1371 35415TIP3 OH262818 6.316 8.868 1.540 0.3334 -0.3583 0.1610 35415TIP3 H162819 6.372 8.943 1.561 1.2829 -1.3279 1.1958 35415TIP3 H262820 6.341 8.844 1.451 0.4875 0.1425 0.0635 35416TIP3 OH262821 10.411 3.884 1.481 0.5684 0.6732 0.0468 35416TIP3 H162822 10.455 3.898 1.565 3.4828 -0.7470 -1.1134 35416TIP3 H262823 10.478 3.902 1.415 -0.7006 -1.2083 -1.8872 35417TIP3 OH262824 10.402 5.986 2.099 0.4802 0.4685 0.4113 35417TIP3 H162825 10.452 5.906 2.115 -0.6322 -0.5455 -0.8831 35417TIP3 H262826 10.379 5.981 2.006 -0.3702 1.8572 0.5155 35418TIP3 OH262827 9.267 6.886 0.112 -0.2513 0.0498 0.3113 35418TIP3 H162828 9.237 6.827 0.042 -1.6561 0.9756 0.0948 35418TIP3 H262829 9.351 6.849 0.139 0.8088 0.1653 -2.4776 35419TIP3 OH262830 5.985 6.054 2.594 0.2456 0.4263 -0.6528 35419TIP3 H162831 6.046 5.994 2.637 -0.8179 0.6532 1.2794 35419TIP3 H262832 5.941 6.100 2.666 -1.1877 1.2837 -2.0089 35420TIP3 OH262833 7.188 0.513 12.370 -0.2171 0.0481 -0.0833 35420TIP3 H162834 7.191 0.593 12.318 -0.1779 -0.0135 -0.1756 35420TIP3 H262835 7.102 0.475 12.350 -0.0205 -0.2034 -0.4412 35421TIP3 OH262836 5.259 11.250 9.038 0.1584 -0.2869 -0.2976 35421TIP3 H162837 5.318 11.315 9.001 -0.0461 -0.6554 -1.2953 35421TIP3 H262838 5.179 11.256 8.986 -0.2254 -0.6624 0.2309 35422TIP3 OH262839 7.266 11.370 1.382 -0.0260 0.7102 -0.3676 35422TIP3 H162840 7.255 11.323 1.300 0.5475 2.4374 -1.5067 35422TIP3 H262841 7.217 11.452 1.369 -0.4805 0.7333 1.2780 35423TIP3 OH262842 4.300 9.362 3.139 0.6284 -0.2071 -0.0653 35423TIP3 H162843 4.222 9.376 3.192 0.2955 0.9051 -0.8170 35423TIP3 H262844 4.330 9.274 3.163 0.4609 0.2368 1.9003 35424TIP3 OH262845 5.509 6.786 2.856 -0.4503 -0.4684 0.2895 35424TIP3 H162846 5.473 6.710 2.809 -0.0192 -0.1724 -0.5461 35424TIP3 H262847 5.584 6.750 2.904 0.3719 -0.4143 -0.8973 35425TIP3 OH262848 11.509 9.023 4.558 -0.9767 0.1084 -0.0154 35425TIP3 H162849 11.548 8.943 4.591 -0.0512 1.1231 1.4952 35425TIP3 H262850 11.538 9.029 4.467 1.1128 0.0139 0.6068 35426TIP3 OH262851 8.691 9.482 3.105 -0.4101 0.5212 0.0076 35426TIP3 H162852 8.722 9.531 3.029 -0.5044 -0.7604 -0.8906 35426TIP3 H262853 8.767 9.432 3.134 -0.8998 -0.5901 -0.5533 35427TIP3 OH262854 8.094 5.522 1.328 0.6280 0.0081 -0.2564 35427TIP3 H162855 8.107 5.616 1.340 -0.0883 0.2375 -1.2102 35427TIP3 H262856 8.052 5.493 1.409 -2.4221 1.1872 -1.3079 35428TIP3 OH262857 10.791 1.563 12.015 0.2689 -0.3034 -0.5506 35428TIP3 H162858 10.870 1.596 12.057 1.2188 -1.0529 -1.6649 35428TIP3 H262859 10.793 1.469 12.031 -1.0786 -0.1872 0.4649 35429TIP3 OH262860 3.408 1.866 2.504 0.2851 0.2782 -0.2434 35429TIP3 H162861 3.313 1.864 2.516 0.3968 -1.5214 0.6599 35429TIP3 H262862 3.442 1.803 2.568 1.9635 -0.1822 -1.5064 35430TIP3 OH262863 3.600 4.561 13.438 0.1936 0.0486 -0.5757 35430TIP3 H162864 3.544 4.589 13.365 -2.0629 0.5160 1.2395 35430TIP3 H262865 3.649 4.640 13.461 1.2267 -0.2075 -1.8081 35431TIP3 OH262866 5.600 5.675 4.894 -0.2124 -0.0359 0.5090 35431TIP3 H162867 5.649 5.725 4.828 0.3946 -0.5553 0.5543 35431TIP3 H262868 5.533 5.629 4.843 0.2688 -0.4528 0.2440 35432TIP3 OH262869 4.161 3.499 1.949 0.0680 0.0507 -0.2173 35432TIP3 H162870 4.251 3.505 1.982 -0.2042 -1.1517 0.8238 35432TIP3 H262871 4.109 3.474 2.026 -1.0277 -0.0694 -0.9781 35433TIP3 OH262872 5.781 9.153 3.985 0.2768 -0.0335 -0.1775 35433TIP3 H162873 5.731 9.184 4.060 1.1320 -1.6445 1.1307 35433TIP3 H262874 5.781 9.226 3.924 -2.8526 0.3526 0.1438 35434TIP3 OH262875 6.639 0.295 13.452 -0.3289 0.0765 0.2922 35434TIP3 H162876 6.674 0.257 13.533 0.8357 0.0664 -0.1898 35434TIP3 H262877 6.620 0.220 13.396 1.7299 0.1189 -0.5615 35435TIP3 OH262878 5.706 2.316 11.591 -0.2844 -0.0537 -0.6444 35435TIP3 H162879 5.616 2.295 11.614 -0.8263 3.0193 0.4812 35435TIP3 H262880 5.758 2.243 11.624 -2.1990 -1.2184 -0.0899 35436TIP3 OH262881 10.346 5.152 3.597 0.3583 -0.0697 0.1327 35436TIP3 H162882 10.429 5.156 3.549 -0.0564 -0.3457 -0.6239 35436TIP3 H262883 10.353 5.074 3.652 1.2092 0.7609 1.2467 35437TIP3 OH262884 1.757 8.047 3.316 0.3373 0.1290 -0.1943 35437TIP3 H162885 1.818 7.976 3.338 -1.3763 -1.0005 1.1869 35437TIP3 H262886 1.770 8.112 3.384 -1.0577 -0.8463 1.0680 35438TIP3 OH262887 6.127 7.660 2.880 -0.5293 -0.2516 -0.0832 35438TIP3 H162888 6.190 7.676 2.951 -1.2019 1.8687 0.0961 35438TIP3 H262889 6.160 7.710 2.806 -0.9805 -0.7161 -0.6112 35439TIP3 OH262890 -0.005 10.477 0.594 0.3470 -0.7576 0.9350 35439TIP3 H162891 0.059 10.410 0.617 0.9734 0.1528 1.9303 35439TIP3 H262892 0.034 10.559 0.624 -0.3547 0.0778 -0.3474 35440TIP3 OH262893 5.997 7.895 3.123 -0.5847 -0.4243 -0.3370 35440TIP3 H162894 5.974 7.947 3.200 -0.8410 -0.3462 -0.4664 35440TIP3 H262895 6.039 7.957 3.064 -1.0182 -0.3310 -0.5506 35441TIP3 OH262896 10.728 0.087 13.091 0.4296 -0.0863 0.5526 35441TIP3 H162897 10.804 0.065 13.144 0.2472 -0.5431 0.6271 35441TIP3 H262898 10.682 0.155 13.140 1.1772 0.7180 0.1612 35442TIP3 OH262899 8.258 3.198 1.632 0.3724 0.2140 0.1295 35442TIP3 H162900 8.245 3.156 1.717 0.4843 -0.1117 -0.0140 35442TIP3 H262901 8.251 3.291 1.650 -2.8597 0.1327 0.0115 35443TIP3 OH262902 5.654 4.633 4.566 -0.2286 0.1163 0.2216 35443TIP3 H162903 5.683 4.682 4.643 -3.5647 0.2501 1.6015 35443TIP3 H262904 5.558 4.640 4.569 -0.5972 -2.1119 -2.4961 35444TIP3 OH262905 4.909 1.691 12.951 0.1575 0.2563 0.2388 35444TIP3 H162906 4.851 1.758 12.914 0.5709 0.3370 -0.2702 35444TIP3 H262907 4.883 1.610 12.908 -2.2666 -0.5461 2.8323 35445TIP3 OH262908 8.814 9.019 1.590 -0.7758 0.0234 -0.3527 35445TIP3 H162909 8.745 8.963 1.625 -0.6029 -0.1172 -0.2336 35445TIP3 H262910 8.776 9.058 1.512 -0.5804 -0.9912 -0.9683 35446TIP3 OH262911 4.278 7.824 0.867 -0.1838 0.3666 0.3073 35446TIP3 H162912 4.252 7.861 0.951 0.8396 1.0039 0.3687 35446TIP3 H262913 4.232 7.740 0.861 -1.0388 0.7759 1.0449 35447TIP3 OH262914 0.107 3.548 8.657 -0.1995 -0.4788 -0.3010 35447TIP3 H162915 0.198 3.562 8.630 -0.1684 0.2242 0.1604 35447TIP3 H262916 0.071 3.490 8.590 1.2602 -2.7572 0.7871 35448TIP3 OH262917 4.844 7.695 2.657 0.0422 0.2686 -0.3584 35448TIP3 H162918 4.933 7.693 2.622 -0.1046 -0.2094 -0.7107 35448TIP3 H262919 4.817 7.603 2.657 -0.8685 0.5218 -1.3350 35449TIP3 OH262920 0.780 7.727 0.048 0.4138 -0.2133 -0.5547 35449TIP3 H162921 0.693 7.741 0.085 0.2281 0.0327 -1.0769 35449TIP3 H262922 0.793 7.801 -0.011 0.6470 -0.6810 -1.0962 35450TIP3 OH262923 5.360 0.211 12.036 0.0045 -0.2038 0.6029 35450TIP3 H162924 5.430 0.244 11.979 0.3514 0.2296 1.2541 35450TIP3 H262925 5.375 0.257 12.119 -1.8048 0.8713 0.3933 35451TIP3 OH262926 6.257 5.127 3.425 0.3450 -0.0250 0.2318 35451TIP3 H162927 6.180 5.131 3.368 0.5254 1.1508 0.0377 35451TIP3 H262928 6.222 5.098 3.510 -0.4230 1.0243 0.2936 35452TIP3 OH262929 7.162 7.060 9.324 -0.1264 0.3973 -0.2803 35452TIP3 H162930 7.090 7.104 9.279 0.3476 -0.0880 -1.5563 35452TIP3 H262931 7.241 7.091 9.279 0.5308 1.1803 1.3032 35453TIP3 OH262932 4.914 10.403 12.929 -0.3522 -0.2943 -0.2648 35453TIP3 H162933 4.860 10.341 12.880 -1.5616 -0.8001 1.6372 35453TIP3 H262934 4.859 10.480 12.941 -0.3258 -0.4453 0.8925 35454TIP3 OH262935 6.509 9.383 13.330 -0.3635 -0.7453 -0.4674 35454TIP3 H162936 6.592 9.380 13.377 -1.2850 -0.6610 1.2359 35454TIP3 H262937 6.513 9.465 13.280 0.6754 -0.8851 -0.6369 35455TIP3 OH262938 7.147 9.496 3.224 -0.9265 -0.2642 -0.2881 35455TIP3 H162939 7.138 9.448 3.306 0.2391 0.1406 0.0990 35455TIP3 H262940 7.198 9.438 3.168 -0.1894 0.1859 -0.0941 35456TIP3 OH262941 6.703 7.514 0.274 0.1154 0.9859 -0.3785 35456TIP3 H162942 6.630 7.574 0.259 -0.4769 0.4524 0.2399 35456TIP3 H262943 6.719 7.473 0.189 0.6032 2.0840 -0.8337 35457TIP3 OH262944 6.796 10.826 2.238 0.1778 0.0552 -0.2991 35457TIP3 H162945 6.863 10.886 2.272 1.0158 -1.5255 0.9572 35457TIP3 H262946 6.794 10.845 2.144 0.0213 2.3944 0.1021 35458TIP3 OH262947 1.345 7.178 3.158 0.3967 0.3282 0.3819 35458TIP3 H162948 1.358 7.209 3.068 0.9679 0.8186 0.6244 35458TIP3 H262949 1.431 7.190 3.200 -0.2067 1.3972 1.3652 35459TIP3 OH262950 1.251 7.602 2.231 -0.2979 0.4114 0.1115 35459TIP3 H162951 1.312 7.675 2.243 1.3802 -0.8018 -0.5559 35459TIP3 H262952 1.259 7.551 2.312 -2.0656 1.3192 0.9213 35460TIP3 OH262953 1.742 10.020 10.932 -0.1017 -0.2312 0.2239 35460TIP3 H162954 1.715 9.931 10.910 -1.8577 0.8434 -2.4832 35460TIP3 H262955 1.675 10.051 10.993 0.6369 -0.7760 1.3505 35461TIP3 OH262956 6.677 3.127 12.112 0.1067 0.0492 0.6040 35461TIP3 H162957 6.731 3.099 12.039 0.0277 0.9348 0.2013 35461TIP3 H262958 6.589 3.095 12.090 -0.6122 2.9279 -1.2664 35462TIP3 OH262959 9.213 8.918 0.784 -0.7927 -0.5686 -0.0125 35462TIP3 H162960 9.238 8.840 0.735 0.2241 -0.1304 -0.2182 35462TIP3 H262961 9.117 8.917 0.785 -0.8083 -1.0773 -1.1930 35463TIP3 OH262962 0.099 0.447 11.315 -0.0745 -0.3452 0.3736 35463TIP3 H162963 0.023 0.486 11.273 -0.4747 0.0102 1.4152 35463TIP3 H262964 0.108 0.361 11.274 -0.9259 -0.3176 0.1275 35464TIP3 OH262965 7.167 4.821 3.358 0.3369 -0.5290 0.3337 35464TIP3 H162966 7.178 4.789 3.269 1.5949 -1.9898 0.9705 35464TIP3 H262967 7.217 4.903 3.361 -0.2842 -0.1121 -0.4662 35465TIP3 OH262968 6.335 8.733 3.536 -0.4512 -0.0570 -0.8086 35465TIP3 H162969 6.351 8.673 3.463 0.5725 1.4167 -1.8585 35465TIP3 H262970 6.399 8.804 3.523 -1.4334 1.1302 0.5297 35466TIP3 OH262971 4.273 3.300 11.837 -0.0196 0.1779 -0.3909 35466TIP3 H162972 4.288 3.394 11.843 0.0151 0.2287 -1.2064 35466TIP3 H262973 4.180 3.292 11.817 -0.1293 0.0130 0.1452 35467TIP3 OH262974 8.376 7.989 10.602 0.3701 -0.3836 -0.3312 35467TIP3 H162975 8.454 8.029 10.640 0.9193 -0.4409 -1.3479 35467TIP3 H262976 8.410 7.922 10.543 -0.3666 0.6166 -1.9690 35468TIP3 OH262977 2.829 3.616 2.818 -0.1526 0.1801 0.4425 35468TIP3 H162978 2.922 3.627 2.797 -0.6719 3.2494 -0.7447 35468TIP3 H262979 2.789 3.584 2.737 -0.1837 -1.2662 0.9891 35469TIP3 OH262980 8.357 6.377 4.368 -0.7604 0.1904 0.0282 35469TIP3 H162981 8.296 6.425 4.312 0.3869 1.2257 -0.3596 35469TIP3 H262982 8.370 6.293 4.324 -2.5498 -0.4226 0.5605 35470TIP3 OH262983 8.357 10.752 0.377 -0.1757 -0.1615 -0.2665 35470TIP3 H162984 8.383 10.803 0.300 -2.1248 0.6746 -0.4403 35470TIP3 H262985 8.336 10.665 0.343 0.3147 -0.2128 -0.4431 35471TIP3 OH262986 3.297 9.557 2.653 -0.4244 -0.6028 0.0096 35471TIP3 H162987 3.282 9.615 2.728 -1.0764 -1.1409 0.3046 35471TIP3 H262988 3.228 9.580 2.591 -0.9335 -1.3344 0.2973 35472TIP3 OH262989 10.257 4.728 13.525 -0.7018 0.1689 0.3295 35472TIP3 H162990 10.270 4.753 13.433 0.5430 -1.1156 0.1184 35472TIP3 H262991 10.299 4.799 13.574 -1.5897 0.9911 -0.0603 35473TIP3 OH262992 8.381 9.568 4.679 0.1549 0.4759 0.3036 35473TIP3 H162993 8.390 9.657 4.643 1.1895 0.6353 0.9304 35473TIP3 H262994 8.460 9.555 4.731 -1.2297 0.2428 2.5011 35474TIP3 OH262995 7.869 7.604 2.339 -0.4907 0.1976 0.2565 35474TIP3 H162996 7.847 7.679 2.284 2.1350 0.1122 -1.0755 35474TIP3 H262997 7.926 7.639 2.406 2.1900 -0.7293 -1.3784 35475TIP3 OH262998 8.288 7.890 1.801 0.0389 0.2460 0.0822 35475TIP3 H162999 8.383 7.880 1.798 0.0626 0.3223 0.6010 35475TIP3 H263000 8.262 7.848 1.883 -0.1962 1.7015 0.7727 35476TIP3 OH263001 9.938 11.470 3.802 0.1769 -0.1506 0.4551 35476TIP3 H163002 9.983 11.393 3.767 -1.3078 -0.3763 -1.1088 35476TIP3 H263003 9.870 11.489 3.737 1.1151 3.0865 0.2512 35477TIP3 OH263004 2.962 5.709 3.786 -0.3149 -0.8366 -0.3921 35477TIP3 H163005 2.934 5.643 3.850 -1.6412 -0.5965 -0.6990 35477TIP3 H263006 3.022 5.766 3.834 -2.9399 0.6619 1.3317 35478TIP3 OH263007 6.592 9.252 2.191 0.4105 -0.2170 0.1343 35478TIP3 H163008 6.497 9.244 2.185 0.4522 0.0719 -1.3052 35478TIP3 H263009 6.611 9.246 2.285 -1.0468 0.0533 0.4694 35479TIP3 OH263010 4.359 6.343 11.851 0.3583 -0.4457 -0.0287 35479TIP3 H163011 4.272 6.373 11.878 0.6891 0.0965 0.4552 35479TIP3 H263012 4.417 6.417 11.870 1.4431 -1.8254 2.4389 35480TIP3 OH263013 2.154 1.010 12.085 -0.0624 0.3415 -0.5070 35480TIP3 H163014 2.229 1.046 12.036 -0.4257 -0.5649 -1.7785 35480TIP3 H263015 2.089 1.080 12.084 -0.3577 0.0881 -2.0395 35481TIP3 OH263016 10.217 10.083 12.421 0.1257 -0.3190 -0.2256 35481TIP3 H163017 10.268 10.160 12.396 0.3098 -0.0924 0.8138 35481TIP3 H263018 10.245 10.014 12.360 -0.1122 0.4422 -1.2283 35482TIP3 OH263019 10.528 9.711 2.098 0.2281 0.1842 0.2561 35482TIP3 H163020 10.607 9.752 2.136 0.0891 -0.1431 0.9122 35482TIP3 H263021 10.460 9.728 2.163 0.0933 -0.8108 0.3858 35483TIP3 OH263022 1.021 10.877 1.442 0.4855 0.6998 -0.1304 35483TIP3 H163023 1.026 10.953 1.500 1.2397 -0.2372 1.0705 35483TIP3 H263024 1.062 10.905 1.360 0.1597 1.7735 0.0653 35484TIP3 OH263025 7.325 10.180 12.285 0.7314 -0.8089 0.1452 35484TIP3 H163026 7.254 10.242 12.269 0.8191 -0.9293 -0.7903 35484TIP3 H263027 7.288 10.095 12.262 1.3732 -0.7944 -1.0707 35485TIP3 OH263028 0.215 10.117 10.225 -0.2067 -0.1585 -0.0295 35485TIP3 H163029 0.216 10.120 10.130 0.1553 -0.8395 -0.0570 35485TIP3 H263030 0.205 10.208 10.253 1.1745 0.2281 -0.7027 35486TIP3 OH263031 4.291 6.746 3.897 -0.1403 0.2533 0.3574 35486TIP3 H163032 4.327 6.795 3.823 -0.8301 -0.0491 -0.1833 35486TIP3 H263033 4.199 6.772 3.900 -0.4774 -0.8767 0.1692 35487TIP3 OH263034 6.114 8.058 2.934 0.4523 -0.1334 -0.0503 35487TIP3 H163035 6.204 8.027 2.933 0.0956 -1.2330 -1.7423 35487TIP3 H263036 6.121 8.152 2.917 1.2462 -0.3938 -1.2931 35488TIP3 OH263037 10.253 9.587 4.271 -0.6854 -0.2172 0.1255 35488TIP3 H163038 10.187 9.573 4.203 0.6703 -1.9303 -0.9180 35488TIP3 H263039 10.208 9.564 4.353 -1.9157 0.5011 -0.3320 35489TIP3 OH263040 6.234 0.994 4.458 -0.2811 0.0000 -0.5277 35489TIP3 H163041 6.163 1.010 4.520 -0.4408 -0.5023 -0.5736 35489TIP3 H263042 6.228 0.900 4.439 -0.1387 0.1194 -1.1843 35490TIP3 OH263043 7.736 9.860 12.945 -0.0646 -0.1650 -0.2149 35490TIP3 H163044 7.721 9.954 12.935 0.6529 -0.0400 -0.1054 35490TIP3 H263045 7.660 9.820 12.902 0.1728 0.4503 -1.2501 35491TIP3 OH263046 8.613 11.348 2.564 -0.2202 -0.4767 0.4270 35491TIP3 H163047 8.706 11.324 2.567 0.0258 0.5149 2.3065 35491TIP3 H263048 8.577 11.296 2.493 1.4517 -2.0694 0.6685 35492TIP3 OH263049 9.739 2.661 2.824 -0.0402 0.1338 -0.5675 35492TIP3 H163050 9.724 2.711 2.744 0.7194 -0.5939 -1.1762 35492TIP3 H263051 9.805 2.597 2.800 0.6188 0.2751 0.8004 35493TIP3 OH263052 5.931 5.502 0.745 -0.3247 0.3652 -0.0409 35493TIP3 H163053 6.006 5.463 0.790 -0.6296 -0.7674 -0.4815 35493TIP3 H263054 5.917 5.586 0.790 2.6136 1.7395 -1.3836 35494TIP3 OH263055 8.063 7.895 9.972 0.2616 -0.0301 -0.2575 35494TIP3 H163056 8.089 7.965 9.912 1.0143 -0.1842 -0.1226 35494TIP3 H263057 8.109 7.817 9.940 0.2104 -0.2433 0.1803 35495TIP3 OH263058 8.895 7.073 13.163 0.3902 0.4651 -0.5201 35495TIP3 H163059 8.945 7.138 13.114 1.9523 2.1012 2.8701 35495TIP3 H263060 8.909 7.097 13.255 -2.2333 -2.3630 0.7980 35496TIP3 OH263061 5.062 4.938 3.174 -0.6225 -0.1773 -0.1873 35496TIP3 H163062 5.030 5.026 3.196 -1.3100 0.4701 -3.3073 35496TIP3 H263063 5.154 4.951 3.152 -0.4228 -0.4856 0.4286 35497TIP3 OH263064 9.511 9.393 3.680 -0.8786 -0.4020 -0.2742 35497TIP3 H163065 9.448 9.342 3.731 -0.0155 -2.8667 -1.4893 35497TIP3 H263066 9.592 9.342 3.686 0.4551 1.5887 -0.4684 35498TIP3 OH263067 0.677 1.709 0.544 0.7526 0.2096 0.0201 35498TIP3 H163068 0.696 1.717 0.451 -1.7105 0.6885 -0.5115 35498TIP3 H263069 0.591 1.667 0.547 0.1380 1.4773 2.0117 35499TIP3 OH263070 3.786 4.361 4.283 0.3943 0.5060 -0.5367 35499TIP3 H163071 3.755 4.344 4.372 -2.7173 1.2617 -1.3913 35499TIP3 H263072 3.882 4.353 4.290 0.3016 0.9756 2.9333 35500TIP3 OH263073 8.589 6.567 4.362 -0.4102 0.9179 0.1954 35500TIP3 H163074 8.584 6.644 4.420 -0.0628 0.7223 0.4940 35500TIP3 H263075 8.500 6.534 4.358 -0.3842 0.7511 0.8764 35501TIP3 OH263076 6.453 11.426 3.987 -0.4501 0.6592 -0.3516 35501TIP3 H163077 6.377 11.400 4.038 0.5813 2.6636 2.4841 35501TIP3 H263078 6.429 11.512 3.951 -0.0495 0.6222 -0.7206 35502TIP3 OH263079 6.902 3.977 3.259 0.3110 0.0173 -0.1384 35502TIP3 H163080 6.907 3.938 3.347 -0.2263 -0.0650 -0.1434 35502TIP3 H263081 6.960 3.922 3.206 -2.7057 -2.7789 -0.8712 35503TIP3 OH263082 7.825 0.643 2.241 0.3838 0.5702 -0.2292 35503TIP3 H163083 7.807 0.640 2.335 -0.5525 0.2286 -0.4070 35503TIP3 H263084 7.897 0.581 2.229 0.0188 0.0607 0.1581 35504TIP3 OH263085 5.665 7.662 4.361 -0.1684 0.3398 -0.0770 35504TIP3 H163086 5.584 7.612 4.363 0.8710 -1.4325 0.7940 35504TIP3 H263087 5.700 7.647 4.273 1.3491 -2.7185 0.8892 35505TIP3 OH263088 7.466 5.871 11.770 0.7149 -0.1657 0.4243 35505TIP3 H163089 7.433 5.808 11.706 -0.2780 0.5467 0.2129 35505TIP3 H263090 7.422 5.953 11.748 2.0767 0.6412 0.6299 35506TIP3 OH263091 7.532 9.488 3.279 -0.0925 -0.2403 -0.0601 35506TIP3 H163092 7.532 9.398 3.311 1.2045 0.1908 1.2938 35506TIP3 H263093 7.549 9.541 3.357 1.1479 1.0234 -1.1357 35507TIP3 OH263094 1.778 8.767 10.225 0.1291 0.0518 -0.0344 35507TIP3 H163095 1.733 8.817 10.293 -0.1292 -1.6571 1.1189 35507TIP3 H263096 1.828 8.701 10.274 0.8989 -0.4662 -1.4741 35508TIP3 OH263097 4.482 3.418 3.059 -0.2724 0.0751 -0.4956 35508TIP3 H163098 4.491 3.509 3.029 1.3466 -0.0327 -0.4062 35508TIP3 H263099 4.558 3.373 3.022 -0.6032 -1.0603 0.1596 35509TIP3 OH263100 7.256 7.204 12.126 -0.2859 0.0780 0.1836 35509TIP3 H163101 7.289 7.217 12.037 -1.0078 1.0451 0.0353 35509TIP3 H263102 7.334 7.213 12.182 0.6935 -3.2589 -0.4673 35510TIP3 OH263103 9.478 10.024 0.843 -0.0105 0.4613 0.3471 35510TIP3 H163104 9.550 10.062 0.893 0.9121 -1.2501 0.3883 35510TIP3 H263105 9.521 9.966 0.780 -1.3041 0.3593 -0.4830 35511TIP3 OH263106 5.812 6.033 1.039 0.2778 0.3443 1.0345 35511TIP3 H163107 5.885 6.092 1.019 -0.3650 1.0093 0.5567 35511TIP3 H263108 5.742 6.092 1.066 -0.1487 -0.2690 1.2672 35512TIP3 OH263109 7.681 6.330 2.844 0.2073 -0.1073 -0.3519 35512TIP3 H163110 7.595 6.353 2.807 -1.1205 -0.6354 2.1899 35512TIP3 H263111 7.741 6.394 2.806 -1.7133 1.7302 -0.5072 35513TIP3 OH263112 7.396 7.115 13.079 -0.4534 -0.1442 -0.2606 35513TIP3 H163113 7.470 7.152 13.031 -0.3478 -1.0371 -0.8007 35513TIP3 H263114 7.384 7.174 13.154 0.6933 0.1063 -0.2606 35514TIP3 OH263115 8.935 9.356 3.347 0.1152 0.0062 -0.2946 35514TIP3 H163116 9.026 9.333 3.363 -0.0135 -0.7292 -0.5967 35514TIP3 H263117 8.885 9.277 3.368 -0.3424 0.0398 -1.1813 35515TIP3 OH263118 10.755 10.678 1.485 -0.6364 -0.2054 -0.1374 35515TIP3 H163119 10.705 10.716 1.413 -0.3977 1.3952 0.4893 35515TIP3 H263120 10.716 10.715 1.564 1.5624 1.2569 0.3694 35516TIP3 OH263121 3.476 10.434 2.208 -0.2405 -0.1867 0.0705 35516TIP3 H163122 3.513 10.366 2.264 -1.0051 -0.0087 0.8117 35516TIP3 H263123 3.391 10.454 2.247 1.0196 3.0638 1.5222 35517TIP3 OH263124 1.153 4.247 4.031 -0.5193 -0.2567 -0.0858 35517TIP3 H163125 1.126 4.222 4.119 1.5499 -1.0863 0.3805 35517TIP3 H263126 1.143 4.342 4.028 2.6602 0.3404 2.3890 35518TIP3 OH263127 7.873 4.818 9.850 -0.1648 0.7046 -0.0523 35518TIP3 H163128 7.778 4.816 9.859 -0.0848 1.6793 1.2818 35518TIP3 H263129 7.899 4.726 9.847 -1.0498 0.4041 0.8920 35519TIP3 OH263130 3.224 8.002 4.748 0.3636 -0.4460 -0.3486 35519TIP3 H163131 3.134 7.978 4.730 0.4357 -0.6444 -0.4452 35519TIP3 H263132 3.233 8.091 4.713 0.0391 -0.1956 0.1892 35520TIP3 OH263133 6.448 4.413 1.081 0.5107 0.2977 -0.9152 35520TIP3 H163134 6.432 4.332 1.033 -3.3762 -0.1087 0.6222 35520TIP3 H263135 6.441 4.482 1.015 -0.1831 -0.4501 -1.6424 35521TIP3 OH263136 6.037 11.043 0.124 -0.4654 0.0406 0.6324 35521TIP3 H163137 6.100 11.000 0.067 -1.2281 0.1741 -0.3483 35521TIP3 H263138 6.081 11.050 0.208 0.1816 -1.4209 0.4462 35522TIP3 OH263139 2.157 8.057 4.010 0.3537 -0.4304 -0.1300 35522TIP3 H163140 2.246 8.092 4.003 0.4236 -0.0834 1.7271 35522TIP3 H263141 2.106 8.130 4.045 -0.8581 -0.3904 -1.8681 35523TIP3 OH263142 9.758 7.735 0.724 -0.5012 0.1037 0.1479 35523TIP3 H163143 9.676 7.718 0.770 -0.2512 -2.9917 -0.2939 35523TIP3 H263144 9.826 7.719 0.789 -0.2179 -0.9765 -0.3872 35524TIP3 OH263145 9.778 9.749 3.080 -0.3433 0.0748 0.1110 35524TIP3 H163146 9.812 9.762 3.168 -1.9325 -2.1481 1.1438 35524TIP3 H263147 9.683 9.756 3.089 -0.4797 1.4026 -1.7627 35525TIP3 OH263148 2.271 10.004 10.022 -0.4112 -0.3135 0.3239 35525TIP3 H163149 2.275 9.980 9.929 -0.6400 0.0018 0.2290 35525TIP3 H263150 2.191 10.057 10.029 1.0245 2.0269 0.1288 35526TIP3 OH263151 0.497 6.673 3.869 -0.5963 -0.0804 0.0443 35526TIP3 H163152 0.568 6.611 3.855 -1.4025 -0.9754 -0.2053 35526TIP3 H263153 0.435 6.626 3.925 -0.5475 1.0404 1.0999 35527TIP3 OH263154 7.638 9.583 2.239 -0.2689 0.4775 0.3153 35527TIP3 H163155 7.722 9.567 2.283 0.4123 -0.0299 -1.0965 35527TIP3 H263156 7.572 9.559 2.304 0.6572 -4.0204 -0.0319 35528TIP3 OH263157 0.229 10.911 1.831 -0.4969 0.3918 -0.5338 35528TIP3 H163158 0.257 10.937 1.919 1.6268 -0.0622 -1.0140 35528TIP3 H263159 0.308 10.874 1.791 -1.4247 0.5155 -2.6100 35529TIP3 OH263160 7.920 5.098 4.607 -0.1640 0.1543 0.1288 35529TIP3 H163161 7.912 5.053 4.523 -0.7886 -1.2758 0.9278 35529TIP3 H263162 7.924 5.028 4.672 -1.8285 1.2458 1.4815 35530TIP3 OH263163 6.770 2.336 3.188 0.1174 0.0947 0.3897 35530TIP3 H163164 6.737 2.251 3.160 -0.3073 0.3680 0.0430 35530TIP3 H263165 6.865 2.331 3.174 0.0414 -0.1663 -0.0403 35531TIP3 OH263166 7.965 3.541 12.779 0.0388 0.3845 0.7989 35531TIP3 H163167 8.048 3.572 12.816 0.1102 -0.1913 1.1287 35531TIP3 H263168 7.949 3.458 12.823 -1.3389 1.0554 1.6254 35532TIP3 OH263169 4.464 11.472 0.822 0.1490 0.3764 -0.4685 35532TIP3 H163170 4.378 11.437 0.798 -0.0767 1.1884 -0.8805 35532TIP3 H263171 4.480 11.541 0.758 0.5308 1.0953 0.3874 35533TIP3 OH263172 6.510 0.959 8.405 -0.1175 -0.1020 -0.0678 35533TIP3 H163173 6.580 0.920 8.456 2.3966 1.6142 -1.9746 35533TIP3 H263174 6.516 0.918 8.319 0.1696 1.7049 -0.9740 35534TIP3 OH263175 0.361 6.651 0.376 -0.0948 0.3823 -0.3402 35534TIP3 H163176 0.311 6.692 0.447 0.8464 0.9386 0.0200 35534TIP3 H263177 0.330 6.695 0.297 -0.1899 0.7119 -0.1229 35535TIP3 OH263178 2.361 10.475 12.025 0.0181 0.3501 0.1755 35535TIP3 H163179 2.435 10.414 12.015 -0.0788 0.2522 0.0477 35535TIP3 H263180 2.350 10.483 12.119 1.0531 1.4168 0.2285 35536TIP3 OH263181 1.377 2.773 2.489 -0.2622 -0.2471 -0.0952 35536TIP3 H163182 1.420 2.821 2.417 -0.1994 1.1171 0.8219 35536TIP3 H263183 1.429 2.794 2.566 -0.9334 -0.8753 0.5377 35537TIP3 OH263184 8.988 8.480 9.303 -0.3601 -0.6286 0.0545 35537TIP3 H163185 9.039 8.521 9.233 -1.2825 -2.9063 -2.1570 35537TIP3 H263186 9.054 8.440 9.360 0.4140 0.8143 0.2088 35538TIP3 OH263187 11.355 9.890 3.979 -0.1237 -0.0735 0.2843 35538TIP3 H163188 11.416 9.925 4.044 1.4414 -0.1814 -1.0757 35538TIP3 H263189 11.269 9.924 4.006 0.7851 1.6427 1.1897 35539TIP3 OH263190 4.423 1.671 2.631 0.0809 -0.4472 -0.0167 35539TIP3 H163191 4.345 1.725 2.642 0.0756 -0.8733 2.7666 35539TIP3 H263192 4.389 1.584 2.610 -0.1421 -0.3609 -0.0156 35540TIP3 OH263193 8.420 1.977 3.664 0.0111 -0.2820 0.2458 35540TIP3 H163194 8.467 2.004 3.743 -0.2053 -1.7539 0.9200 35540TIP3 H263195 8.371 2.054 3.637 0.7479 0.4884 1.0596 35541TIP3 OH263196 5.477 6.261 3.541 0.0764 0.3386 -1.0182 35541TIP3 H163197 5.563 6.254 3.583 0.1609 -0.6953 -1.3408 35541TIP3 H263198 5.479 6.347 3.498 1.5886 -0.3142 -2.3542 35542TIP3 OH263199 1.280 10.969 3.409 -0.0817 -0.7817 0.1223 35542TIP3 H163200 1.301 11.047 3.460 -2.4593 0.2235 -0.3048 35542TIP3 H263201 1.291 10.896 3.470 1.7071 -0.1057 0.6625 35543TIP3 OH263202 5.983 8.144 4.597 -0.0796 -0.0688 -0.3319 35543TIP3 H163203 5.971 8.049 4.608 0.3212 0.0642 1.6800 35543TIP3 H263204 6.031 8.171 4.676 2.6846 1.3247 -2.3023 35544TIP3 OH263205 8.409 7.454 4.463 -0.3203 0.4426 -0.1520 35544TIP3 H163206 8.330 7.411 4.494 -0.5222 0.6745 -0.3406 35544TIP3 H263207 8.423 7.526 4.524 1.6935 -1.6054 1.9922 35545TIP3 OH263208 6.348 9.323 13.544 -0.1648 0.4425 0.0635 35545TIP3 H163209 6.391 9.268 13.610 0.7824 -0.5255 -1.3110 35545TIP3 H263210 6.419 9.353 13.488 -1.1192 -0.1521 -1.5186 35546TIP3 OH263211 11.402 9.804 2.887 0.0642 -0.5087 0.3238 35546TIP3 H163212 11.466 9.741 2.852 -0.8141 -3.3255 3.2350 35546TIP3 H263213 11.318 9.759 2.877 -1.0509 1.6027 -0.2315 35547TIP3 OH263214 1.343 9.521 1.934 -0.4434 -0.5345 -0.2091 35547TIP3 H163215 1.384 9.440 1.964 -1.0587 -1.7195 -2.3560 35547TIP3 H263216 1.253 9.496 1.913 -0.7091 0.7604 -0.6674 35548TIP3 OH263217 9.073 0.887 1.266 -0.4429 -0.1568 0.1255 35548TIP3 H163218 9.159 0.893 1.224 -0.9064 -1.1063 -1.0162 35548TIP3 H263219 9.061 0.794 1.283 -0.3644 0.1750 2.2526 35549TIP3 OH263220 8.879 5.612 12.736 0.1713 -0.5409 -0.3692 35549TIP3 H163221 8.961 5.594 12.690 0.5443 -1.7339 0.7191 35549TIP3 H263222 8.827 5.532 12.723 1.2190 -1.9784 3.2000 35550TIP3 OH263223 9.834 2.730 1.755 -0.3226 0.0323 -0.5001 35550TIP3 H163224 9.745 2.761 1.739 -0.7763 -0.1670 1.3999 35550TIP3 H263225 9.869 2.791 1.819 1.3124 0.7165 -1.9892 35551TIP3 OH263226 0.268 8.188 4.660 -0.0601 0.4744 -0.6578 35551TIP3 H163227 0.200 8.148 4.714 0.1790 0.0703 -0.6501 35551TIP3 H263228 0.246 8.162 4.571 0.4893 -0.2844 -0.5874 35552TIP3 OH263229 3.966 5.779 12.848 -0.7439 0.3504 -0.2400 35552TIP3 H163230 3.883 5.745 12.883 0.3417 -1.5976 0.5730 35552TIP3 H263231 3.943 5.811 12.760 -2.7643 1.8586 0.7591 35553TIP3 OH263232 0.617 11.094 1.055 0.0704 -0.4165 -0.0896 35553TIP3 H163233 0.609 11.083 1.149 -0.4103 -1.9525 -0.2903 35553TIP3 H263234 0.550 11.158 1.032 -1.3533 -1.7064 0.3323 35554TIP3 OH263235 7.443 9.333 10.060 -0.1935 0.3707 0.3159 35554TIP3 H163236 7.495 9.319 10.139 0.5288 1.1109 -0.0199 35554TIP3 H263237 7.404 9.247 10.042 2.4483 -0.7706 -0.5009 35555TIP3 OH263238 5.880 4.294 4.348 -0.3255 0.1982 0.2682 35555TIP3 H163239 5.913 4.373 4.390 2.0662 -1.5505 1.9177 35555TIP3 H263240 5.957 4.238 4.337 -1.2848 -0.6877 -3.9132 35556TIP3 OH263241 3.212 8.001 3.185 0.2091 -0.1149 -0.0465 35556TIP3 H163242 3.232 7.909 3.200 -0.8682 -0.1449 1.4368 35556TIP3 H263243 3.152 8.001 3.110 -1.0485 -0.7996 0.9115 35557TIP3 OH263244 4.790 7.088 4.234 -0.1969 0.2341 -0.3168 35557TIP3 H163245 4.696 7.109 4.242 0.2348 2.5156 -0.4281 35557TIP3 H263246 4.800 7.065 4.142 -0.3532 2.0937 -0.8574 35558TIP3 OH263247 10.040 5.277 1.542 -0.0858 0.6550 -0.3934 35558TIP3 H163248 10.044 5.212 1.613 -1.4018 1.0498 0.0703 35558TIP3 H263249 10.110 5.251 1.482 -2.0843 -2.7799 -1.5243 35559TIP3 OH263250 4.032 7.843 10.246 0.0767 -0.4254 -0.9342 35559TIP3 H163251 3.938 7.861 10.244 0.5033 2.2836 -3.2427 35559TIP3 H263252 4.065 7.895 10.319 -0.0623 -0.3135 -0.9502 35560TIP3 OH263253 1.757 2.784 0.315 -0.7269 0.2133 0.3650 35560TIP3 H163254 1.774 2.690 0.304 -0.4992 0.2728 0.1995 35560TIP3 H263255 1.781 2.801 0.406 1.2440 0.5220 -0.1547 35561TIP3 OH263256 5.779 8.311 13.369 0.1931 -0.0067 -0.5585 35561TIP3 H163257 5.797 8.238 13.427 -0.8387 -0.1445 -0.3832 35561TIP3 H263258 5.844 8.377 13.391 0.1183 -0.2455 0.4161 35562TIP3 OH263259 9.231 7.641 11.810 -0.3836 0.2298 -0.5915 35562TIP3 H163260 9.170 7.689 11.754 -1.5996 -2.6565 -1.9582 35562TIP3 H263261 9.185 7.632 11.893 -0.2479 1.1616 -0.4068 35563TIP3 OH263262 1.082 10.485 3.205 0.7803 -0.3789 -0.2051 35563TIP3 H163263 1.019 10.554 3.219 0.6502 -0.1362 -1.8215 35563TIP3 H263264 1.068 10.424 3.278 -1.0654 -0.1541 -0.3286 35564TIP3 OH263265 3.913 7.642 2.502 0.2587 0.5866 -0.2694 35564TIP3 H163266 3.955 7.707 2.558 0.1701 0.9919 -0.6618 35564TIP3 H263267 3.923 7.559 2.549 0.9482 0.7772 -0.0656 35565TIP3 OH263268 8.600 11.359 10.826 0.2637 0.5662 0.2270 35565TIP3 H163269 8.603 11.269 10.858 0.2744 0.6058 0.3383 35565TIP3 H263270 8.535 11.402 10.882 -0.1980 0.4713 -0.2261 35566TIP3 OH263271 6.014 10.965 12.648 -0.3377 0.2797 -0.6602 35566TIP3 H163272 5.968 10.912 12.713 -0.7847 -0.6551 -1.6929 35566TIP3 H263273 6.106 10.943 12.660 -0.4405 -0.0668 -0.4832 35567TIP3 OH263274 7.232 4.609 2.118 0.1689 0.0174 -0.0610 35567TIP3 H163275 7.310 4.664 2.112 -0.3059 0.8214 0.9916 35567TIP3 H263276 7.243 4.545 2.047 3.6580 -2.3439 2.2849 35568TIP3 OH263277 8.641 6.553 3.030 -0.0587 -0.0326 -0.1728 35568TIP3 H163278 8.659 6.508 3.112 -2.0153 -0.0579 0.2949 35568TIP3 H263279 8.556 6.595 3.043 -1.3226 -1.5201 -2.7691 35569TIP3 OH263280 2.247 1.724 12.695 0.2009 0.2370 0.3437 35569TIP3 H163281 2.254 1.818 12.677 -0.8630 0.1425 -0.7281 35569TIP3 H263282 2.217 1.686 12.612 -2.6473 -0.5985 1.6151 35570TIP3 OH263283 3.133 11.290 13.128 0.1526 0.0143 0.4851 35570TIP3 H163284 3.119 11.258 13.217 0.0488 -0.0948 0.4299 35570TIP3 H263285 3.068 11.243 13.076 1.7450 -1.7179 -0.0635 35571TIP3 OH263286 6.616 4.873 2.564 0.3740 -0.4147 -0.7721 35571TIP3 H163287 6.643 4.841 2.651 1.0390 -1.3969 -1.3141 35571TIP3 H263288 6.525 4.900 2.575 1.0886 1.5588 0.7644 35572TIP3 OH263289 8.202 10.463 0.347 -0.0567 -0.2975 -0.0783 35572TIP3 H163290 8.184 10.456 0.253 -1.1176 1.3829 -0.0504 35572TIP3 H263291 8.117 10.448 0.389 0.0550 0.5997 0.5027 35573TIP3 OH263292 5.176 7.826 2.093 0.0541 -0.0635 0.5047 35573TIP3 H163293 5.120 7.760 2.133 0.2744 0.4166 1.6439 35573TIP3 H263294 5.260 7.782 2.081 -0.3472 -0.5825 -0.6074 35574TIP3 OH263295 11.173 6.046 1.996 0.4995 0.1059 -0.1336 35574TIP3 H163296 11.231 5.974 2.021 -0.4399 0.0209 2.0912 35574TIP3 H263297 11.232 6.115 1.965 1.5320 -1.0440 -0.7790 35575TIP3 OH263298 11.061 1.461 2.105 -0.9225 -0.1743 -0.3356 35575TIP3 H163299 11.002 1.408 2.160 2.0750 -3.1327 0.3661 35575TIP3 H263300 11.074 1.409 2.026 -0.3955 1.1304 -1.1436 35576TIP3 OH263301 4.590 6.219 2.536 -0.2243 -1.5312 -0.5495 35576TIP3 H163302 4.555 6.189 2.452 1.0961 -1.1993 -1.2366 35576TIP3 H263303 4.654 6.286 2.513 -1.9122 0.7170 0.8760 35577TIP3 OH263304 0.680 7.564 2.527 -0.0515 -0.3564 -0.1963 35577TIP3 H163305 0.598 7.560 2.576 -0.3802 -0.4229 -0.7389 35577TIP3 H263306 0.749 7.564 2.594 -0.5095 0.3440 0.2838 35578TIP3 OH263307 11.398 8.152 3.238 0.7864 -0.3230 -0.4310 35578TIP3 H163308 11.313 8.187 3.210 0.5768 -0.0992 0.4535 35578TIP3 H263309 11.441 8.124 3.157 -0.5327 -1.3623 -0.8021 35579TIP3 OH263310 9.154 0.063 2.961 -0.5921 -0.5693 -0.7279 35579TIP3 H163311 9.161 -0.028 2.930 -2.7567 -0.4440 -1.7334 35579TIP3 H263312 9.108 0.109 2.891 0.0795 1.2304 -0.0420 35580TIP3 OH263313 3.144 11.175 13.390 -0.6184 -0.0170 -0.6552 35580TIP3 H163314 3.158 11.082 13.409 -1.1244 -0.1253 -0.8028 35580TIP3 H263315 3.223 11.218 13.421 0.8140 -0.7896 -2.9954 35581TIP3 OH263316 8.054 6.083 0.950 0.2749 0.7447 -0.3206 35581TIP3 H163317 8.021 6.172 0.936 -0.5528 0.5335 0.2127 35581TIP3 H263318 8.131 6.094 1.005 -1.0048 1.0149 1.5074 35582TIP3 OH263319 10.928 2.263 0.724 0.8506 -0.2105 0.1848 35582TIP3 H163320 10.965 2.178 0.701 0.4793 -0.7609 1.5153 35582TIP3 H263321 10.837 2.258 0.693 0.7070 -0.4807 0.6280 35583TIP3 OH263322 7.474 8.200 9.552 0.0980 -0.6429 0.4818 35583TIP3 H163323 7.502 8.122 9.504 1.9158 1.1478 -1.5930 35583TIP3 H263324 7.385 8.217 9.521 0.2797 -1.0083 -0.2689 35584TIP3 OH263325 11.439 10.149 1.589 -0.2938 0.0775 0.1674 35584TIP3 H163326 11.524 10.124 1.553 1.3835 0.6620 3.4384 35584TIP3 H263327 11.427 10.239 1.561 0.1134 -0.0222 -0.3503 35585TIP3 OH263328 5.139 7.680 3.169 0.1058 -0.0310 -0.2678 35585TIP3 H163329 5.234 7.691 3.167 0.0291 0.6567 -0.3344 35585TIP3 H263330 5.124 7.604 3.225 0.6965 -0.1649 -0.2907 35586TIP3 OH263331 7.673 11.185 1.723 0.1070 -0.3346 -0.3720 35586TIP3 H163332 7.616 11.183 1.799 0.8289 -2.3516 0.1653 35586TIP3 H263333 7.632 11.126 1.660 1.5654 -1.8926 0.0586 35587TIP3 OH263334 7.587 6.922 4.092 0.7864 -0.6568 0.3017 35587TIP3 H163335 7.527 6.996 4.099 -1.5168 -2.4199 0.7709 35587TIP3 H263336 7.665 6.957 4.049 1.1663 2.7398 3.3033 35588TIP3 OH263337 0.582 6.932 2.755 0.1413 -0.1143 -0.0403 35588TIP3 H163338 0.636 6.979 2.692 0.9749 -0.8306 0.1211 35588TIP3 H263339 0.643 6.874 2.801 -1.0817 -2.7115 -1.4814 35589TIP3 OH263340 2.382 5.409 2.399 0.2196 -0.4042 -0.6082 35589TIP3 H163341 2.457 5.468 2.406 -0.6259 0.8959 -2.0247 35589TIP3 H263342 2.413 5.338 2.342 0.3829 0.1276 -1.1908 35590TIP3 OH263343 1.594 5.586 1.415 0.1253 0.0957 0.8176 35590TIP3 H163344 1.536 5.523 1.373 -2.5288 3.7255 -1.5155 35590TIP3 H263345 1.659 5.607 1.348 0.6321 0.2959 1.3625 35591TIP3 OH263346 9.210 5.816 4.134 0.7388 0.0215 -0.6342 35591TIP3 H163347 9.202 5.810 4.039 2.2749 -0.3794 -0.7599 35591TIP3 H263348 9.281 5.879 4.148 0.9476 -0.3957 0.2404 35592TIP3 OH263349 2.571 11.480 4.282 0.5876 -0.4377 -0.0289 35592TIP3 H163350 2.546 11.436 4.363 2.0037 -1.7666 -0.2828 35592TIP3 H263351 2.656 11.444 4.259 2.2864 2.9974 0.1537 35593TIP3 OH263352 2.154 2.595 11.769 0.2265 0.0346 0.0678 35593TIP3 H163353 2.156 2.543 11.849 -2.9453 -0.8754 -0.2947 35593TIP3 H263354 2.149 2.686 11.800 0.8297 -0.1834 0.8386 35594TIP3 OH263355 0.892 4.028 2.188 -0.0653 0.5689 -0.3274 35594TIP3 H163356 0.859 3.969 2.121 0.0741 1.0535 -0.8356 35594TIP3 H263357 0.986 4.031 2.172 0.4563 -1.6223 1.7615 35595TIP3 OH263358 11.541 9.117 4.267 -0.3670 0.0861 0.3131 35595TIP3 H163359 11.629 9.129 4.231 0.0386 -0.2834 1.1619 35595TIP3 H263360 11.501 9.052 4.209 0.2788 -0.5027 0.5175 35596TIP3 OH263361 3.140 1.026 9.280 0.0389 0.3571 0.0659 35596TIP3 H163362 3.076 0.961 9.309 0.8757 -0.4188 0.2362 35596TIP3 H263363 3.225 0.988 9.304 0.5429 1.5594 0.2411 35597TIP3 OH263364 7.604 5.635 0.252 -0.2727 0.1221 0.2246 35597TIP3 H163365 7.552 5.578 0.310 1.6260 -2.2226 -0.2223 35597TIP3 H263366 7.648 5.696 0.312 -1.4837 0.4374 0.8287 35598TIP3 OH263367 1.091 5.270 3.786 -0.0754 -0.1777 0.3016 35598TIP3 H163368 1.028 5.218 3.836 0.8979 -1.8881 -0.1624 35598TIP3 H263369 1.151 5.206 3.749 0.3174 1.1781 -1.5747 35599TIP3 OH263370 11.263 3.903 2.138 0.2215 -0.0836 0.1600 35599TIP3 H163371 11.257 3.957 2.217 -0.9138 0.2453 -0.1402 35599TIP3 H263372 11.357 3.898 2.121 0.4747 0.0240 1.3981 35600TIP3 OH263373 6.896 1.367 12.978 -0.0025 -0.1535 -0.0733 35600TIP3 H163374 6.858 1.293 13.025 -1.6641 0.7380 0.0663 35600TIP3 H263375 6.821 1.413 12.942 1.0904 0.6953 -1.3335 35601TIP3 OH263376 8.092 2.781 4.406 -0.2757 0.1085 -0.1486 35601TIP3 H163377 8.118 2.852 4.348 -0.7638 -0.6979 -1.3922 35601TIP3 H263378 8.165 2.773 4.468 -0.3267 1.8421 0.2005 35602TIP3 OH263379 10.953 1.967 0.738 -0.2861 0.2517 -0.0292 35602TIP3 H163380 11.044 1.990 0.716 -0.1741 -0.2490 -0.1117 35602TIP3 H263381 10.957 1.940 0.830 -0.5435 1.2098 0.2807 35603TIP3 OH263382 9.757 9.281 3.731 -0.1001 0.2628 -0.0998 35603TIP3 H163383 9.726 9.233 3.808 0.3635 -3.2641 -1.9192 35603TIP3 H263384 9.852 9.287 3.744 -0.1665 0.8740 0.1674 35604TIP3 OH263385 3.367 11.095 2.927 0.0353 -0.2053 -0.7606 35604TIP3 H163386 3.421 11.018 2.913 1.0288 0.0290 1.3265 35604TIP3 H263387 3.332 11.085 3.016 1.7413 2.5499 0.3663 35605TIP3 OH263388 1.967 10.423 5.068 0.3697 -0.1448 0.3433 35605TIP3 H163389 1.885 10.391 5.030 0.8224 -1.1857 0.1847 35605TIP3 H263390 1.979 10.369 5.146 0.7605 0.1848 0.5121 35606TIP3 OH263391 3.577 6.148 0.590 -0.4371 0.1764 -0.0805 35606TIP3 H163392 3.614 6.106 0.667 2.5960 0.6915 -1.1087 35606TIP3 H263393 3.579 6.081 0.522 -2.3221 -0.0323 0.0047 35607TIP3 OH263394 0.560 9.175 1.759 0.2461 0.5090 -0.2001 35607TIP3 H163395 0.650 9.204 1.772 0.1655 0.5533 0.2749 35607TIP3 H263396 0.568 9.083 1.734 0.5105 0.9496 -1.8646 35608TIP3 OH263397 0.911 5.862 4.490 -0.1939 -0.0166 -0.1470 35608TIP3 H163398 0.938 5.880 4.400 0.7930 0.6638 0.2619 35608TIP3 H263399 0.839 5.923 4.506 -0.1280 0.1174 -0.3570 35609TIP3 OH263400 4.817 10.311 4.865 0.0614 -0.0431 0.2487 35609TIP3 H163401 4.742 10.297 4.923 1.7341 -0.7700 2.3924 35609TIP3 H263402 4.833 10.225 4.825 -0.3471 0.1633 -0.3780 35610TIP3 OH263403 0.342 2.220 0.344 -0.3487 -0.7403 -0.0462 35610TIP3 H163404 0.405 2.225 0.272 -1.1529 -1.0022 -0.7805 35610TIP3 H263405 0.280 2.291 0.326 -0.6174 -0.8783 0.3274 35611TIP3 OH263406 5.859 11.032 0.447 -0.3389 0.6216 -0.1244 35611TIP3 H163407 5.918 11.089 0.496 0.3432 0.4433 -0.7078 35611TIP3 H263408 5.803 10.992 0.513 -0.3543 1.4293 0.3556 35612TIP3 OH263409 0.470 4.604 3.365 -0.2458 0.5791 -0.3901 35612TIP3 H163410 0.436 4.519 3.392 0.0611 0.6388 0.2046 35612TIP3 H263411 0.554 4.584 3.324 -1.5240 0.2811 -3.1235 35613TIP3 OH263412 8.513 11.049 12.081 -0.3520 -0.1943 0.0336 35613TIP3 H163413 8.475 11.103 12.012 1.8967 1.3463 -0.1043 35613TIP3 H263414 8.554 10.976 12.034 -0.6446 -0.3045 -0.0548 35614TIP3 OH263415 7.703 9.432 1.795 -0.7407 -0.2116 0.3278 35614TIP3 H163416 7.677 9.508 1.742 -1.9029 -1.1405 -0.4854 35614TIP3 H263417 7.627 9.416 1.851 -0.1091 -0.1780 1.1938 35615TIP3 OH263418 11.131 5.373 11.721 -0.9582 -0.3326 -0.0460 35615TIP3 H163419 11.142 5.467 11.733 0.0060 -0.4361 0.0354 35615TIP3 H263420 11.148 5.336 11.808 0.7445 -0.7075 -0.4944 35616TIP3 OH263421 9.977 6.550 13.165 0.4547 -0.0102 -0.1451 35616TIP3 H163422 9.957 6.458 13.180 -0.9865 0.2579 -0.2712 35616TIP3 H263423 9.939 6.596 13.240 1.6515 0.4470 0.2101 35617TIP3 OH263424 4.977 1.702 0.223 0.0037 -0.1278 -0.0856 35617TIP3 H163425 4.895 1.657 0.202 0.0909 -0.0510 -0.5996 35617TIP3 H263426 4.976 1.781 0.169 0.5531 -0.2749 -0.3168 35618TIP3 OH263427 1.409 5.744 13.467 0.2648 0.0940 0.4128 35618TIP3 H163428 1.419 5.705 13.380 0.8080 0.2719 0.3931 35618TIP3 H263429 1.347 5.687 13.512 2.1377 -1.6912 0.8921 35619TIP3 OH263430 5.408 8.965 3.553 0.1298 0.0430 0.0834 35619TIP3 H163431 5.335 8.977 3.493 -0.4114 0.5994 0.8286 35619TIP3 H263432 5.392 8.880 3.594 -0.3647 0.3631 0.5765 35620TIP3 OH263433 10.823 5.999 3.184 -0.2021 -0.0704 0.1462 35620TIP3 H163434 10.837 5.906 3.172 0.9739 0.1197 -0.0609 35620TIP3 H263435 10.730 6.007 3.208 -0.3793 -1.2501 -0.1184 35621TIP3 OH263436 4.548 8.180 3.582 0.1046 -0.1440 -0.4598 35621TIP3 H163437 4.481 8.116 3.558 -0.3790 0.6925 -1.4549 35621TIP3 H263438 4.501 8.263 3.586 0.3463 -0.0523 2.5834 35622TIP3 OH263439 11.590 4.574 2.973 0.5555 0.3852 -0.2648 35622TIP3 H163440 11.563 4.483 2.986 -0.8204 0.7041 -0.7011 35622TIP3 H263441 11.557 4.597 2.886 3.6418 0.3566 -1.5407 35623TIP3 OH263442 9.233 5.037 3.045 0.1017 -0.4962 -0.0279 35623TIP3 H163443 9.292 5.070 3.113 -0.5748 -2.3567 1.5713 35623TIP3 H263444 9.268 4.951 3.023 0.6629 0.3239 -2.5802 35624TIP3 OH263445 9.821 7.123 10.270 0.1926 0.0012 -0.0290 35624TIP3 H163446 9.787 7.168 10.193 -0.2915 0.8559 0.6637 35624TIP3 H263447 9.794 7.032 10.259 -2.2380 0.6040 0.4016 35625TIP3 OH263448 0.311 4.067 4.507 -0.0465 -0.0048 0.2864 35625TIP3 H163449 0.232 4.061 4.453 -0.5977 -0.4055 1.1085 35625TIP3 H263450 0.355 4.146 4.477 -1.0639 0.5453 0.1960 35626TIP3 OH263451 9.330 0.211 13.540 0.6929 0.5862 0.4410 35626TIP3 H163452 9.395 0.278 13.515 1.9929 0.0566 2.2281 35626TIP3 H263453 9.381 0.143 13.583 -0.4866 -1.9859 -1.9435 35627TIP3 OH263454 9.560 2.208 13.075 -0.7243 -0.0388 -0.5082 35627TIP3 H163455 9.503 2.132 13.088 -0.4140 -0.2086 -0.1101 35627TIP3 H263456 9.520 2.277 13.128 0.4830 -0.7027 1.3873 35628TIP3 OH263457 10.946 1.286 13.015 0.3459 1.0193 -0.3513 35628TIP3 H163458 10.924 1.358 13.074 -0.7248 -0.5569 1.2751 35628TIP3 H263459 10.986 1.220 13.072 -1.2030 -0.7735 -1.2199 35629TIP3 OH263460 11.250 10.689 3.886 0.2300 0.4359 -0.0235 35629TIP3 H163461 11.215 10.718 3.802 -1.3566 0.2474 0.5339 35629TIP3 H263462 11.313 10.756 3.911 -2.8972 3.2624 0.9785 35630TIP3 OH263463 7.162 9.290 4.027 -0.3525 -0.4870 -0.3995 35630TIP3 H163464 7.205 9.315 4.109 2.4867 -1.8956 -1.3581 35630TIP3 H263465 7.120 9.207 4.046 -0.2788 -0.4795 -0.2053 35631TIP3 OH263466 4.211 3.704 3.255 -0.1791 0.6960 -0.6634 35631TIP3 H163467 4.297 3.739 3.232 -0.8543 1.9101 -1.4181 35631TIP3 H263468 4.189 3.646 3.183 0.5677 -0.6976 0.1815 35632TIP3 OH263469 3.983 6.562 1.445 -0.0413 -0.3218 0.3369 35632TIP3 H163470 4.004 6.545 1.353 2.6787 -3.8769 1.3632 35632TIP3 H263471 4.024 6.646 1.463 0.9572 -0.4007 -1.3011 35633TIP3 OH263472 0.964 10.007 0.993 0.1734 0.1983 0.2090 35633TIP3 H163473 0.929 9.983 0.907 -1.1274 -1.0957 1.0424 35633TIP3 H263474 0.902 10.072 1.027 0.6365 0.6444 0.2083 35634TIP3 OH263475 2.524 9.538 4.103 0.6231 0.3913 -0.3530 35634TIP3 H163476 2.483 9.578 4.179 -1.3105 -1.1545 -0.5079 35634TIP3 H263477 2.616 9.528 4.127 -0.2991 -2.1268 2.7701 35635TIP3 OH263478 6.522 11.293 11.571 0.0679 -0.4732 -0.1887 35635TIP3 H163479 6.474 11.226 11.523 0.3965 -0.1211 -1.0308 35635TIP3 H263480 6.603 11.305 11.521 -0.2429 0.9659 -0.3785 35636TIP3 OH263481 0.946 0.197 0.573 -0.1350 0.2653 -0.3491 35636TIP3 H163482 0.939 0.124 0.633 -1.0597 2.2756 2.1559 35636TIP3 H263483 1.039 0.219 0.572 -0.1034 0.1781 0.3373 35637TIP3 OH263484 4.602 1.705 0.470 -0.0127 0.0597 0.0974 35637TIP3 H163485 4.621 1.685 0.378 0.7662 1.2125 -0.0109 35637TIP3 H263486 4.672 1.764 0.497 0.7193 -1.5541 1.9407 35638TIP3 OH263487 3.656 10.224 4.420 -0.4431 -0.1645 0.2255 35638TIP3 H163488 3.604 10.174 4.483 0.9193 -1.9201 0.0234 35638TIP3 H263489 3.664 10.165 4.344 2.4120 -0.2846 0.5352 35639TIP3 OH263490 10.856 4.976 13.550 0.5059 0.1746 0.3493 35639TIP3 H163491 10.878 4.953 13.460 -2.5090 -1.7333 -0.0284 35639TIP3 H263492 10.872 4.895 13.600 -2.2664 -0.3132 0.5791 35640TIP3 OH263493 6.856 10.596 10.719 -0.2033 -0.1280 0.2890 35640TIP3 H163494 6.899 10.601 10.633 -2.7415 0.4159 -1.0566 35640TIP3 H263495 6.809 10.513 10.716 0.9596 -0.8804 1.8605 35641TIP3 OH263496 4.343 1.964 11.975 0.6401 0.1801 0.3081 35641TIP3 H163497 4.271 2.021 12.002 -0.0000 0.6908 -2.2275 35641TIP3 H263498 4.331 1.884 12.027 -0.0542 1.2754 1.9334 35642TIP3 OH263499 8.133 5.193 1.894 -0.2454 -0.3779 0.3597 35642TIP3 H163500 8.047 5.234 1.900 -0.8864 -1.7747 1.1193 35642TIP3 H263501 8.194 5.259 1.927 -0.9672 0.7356 -0.4682 35643TIP3 OH263502 4.455 10.235 0.117 0.0002 0.3777 0.0147 35643TIP3 H163503 4.468 10.330 0.116 0.1480 0.4481 -3.3149 35643TIP3 H263504 4.519 10.202 0.055 0.3229 -2.0239 1.5139 35644TIP3 OH263505 1.555 10.422 3.043 0.0581 -0.2441 -0.2288 35644TIP3 H163506 1.495 10.356 3.077 1.3869 -0.7031 1.3339 35644TIP3 H263507 1.596 10.381 2.967 0.6612 -1.1444 0.5625 35645TIP3 OH263508 4.472 2.937 11.131 0.3218 -0.2823 0.3001 35645TIP3 H163509 4.449 3.027 11.106 -1.8306 -0.8702 -0.0579 35645TIP3 H263510 4.478 2.940 11.227 -2.8399 -0.2852 0.6219 35646TIP3 OH263511 5.841 2.227 4.529 0.3554 0.5148 0.4847 35646TIP3 H163512 5.806 2.250 4.442 -2.5141 1.0439 1.6589 35646TIP3 H263513 5.863 2.311 4.569 0.8099 0.3381 0.6072 35647TIP3 OH263514 9.393 0.728 3.493 -0.5135 0.6338 0.6155 35647TIP3 H163515 9.397 0.632 3.499 -1.1814 0.6090 0.8204 35647TIP3 H263516 9.334 0.754 3.564 1.4325 1.4001 2.0342 35648TIP3 OH263517 4.918 1.303 9.743 -0.6718 0.6298 0.3805 35648TIP3 H163518 4.830 1.303 9.705 -0.4913 -1.2743 -0.1159 35648TIP3 H263519 4.975 1.280 9.670 0.3636 2.5407 0.5230 35649TIP3 OH263520 3.239 0.859 12.425 -0.0017 -0.0606 -0.3271 35649TIP3 H163521 3.233 0.773 12.384 -1.5587 -0.8801 1.4624 35649TIP3 H263522 3.148 0.882 12.446 0.4144 1.8678 -0.4036 35650TIP3 OH263523 1.289 6.547 4.736 -0.2576 -0.3101 0.1367 35650TIP3 H163524 1.309 6.524 4.827 2.2882 0.1099 -0.2467 35650TIP3 H263525 1.355 6.612 4.713 -0.1197 -1.2350 -2.3491 35651TIP3 OH263526 10.550 7.784 2.605 0.1976 -0.5380 0.5913 35651TIP3 H163527 10.601 7.847 2.656 0.1530 0.9199 -1.0579 35651TIP3 H263528 10.459 7.807 2.623 0.1718 0.8159 -1.0147 35652TIP3 OH263529 5.620 6.382 5.185 0.0916 -0.2343 -0.2046 35652TIP3 H163530 5.657 6.295 5.170 0.2799 -0.4012 1.1182 35652TIP3 H263531 5.547 6.388 5.124 1.2612 -0.5396 -1.6983 35653TIP3 OH263532 8.941 4.988 3.535 0.3881 0.0262 -0.0360 35653TIP3 H163533 8.972 4.919 3.594 2.1651 -0.5810 -1.6029 35653TIP3 H263534 8.922 5.062 3.593 -0.2234 -1.2937 1.5292 35654TIP3 OH263535 2.205 5.302 4.429 0.1962 0.2016 -0.0001 35654TIP3 H163536 2.237 5.282 4.517 1.0644 -1.9496 -0.7467 35654TIP3 H263537 2.110 5.303 4.438 0.2830 1.6254 1.2410 35655TIP3 OH263538 3.968 7.578 3.257 -0.7474 -0.5097 -0.0889 35655TIP3 H163539 4.012 7.497 3.284 -1.5335 -0.4532 1.4369 35655TIP3 H263540 4.039 7.642 3.250 -0.3538 -0.8563 0.6000 35656TIP3 OH263541 5.403 6.918 4.723 -0.0484 0.1448 -0.5002 35656TIP3 H163542 5.370 6.834 4.754 -0.1579 0.2965 -0.1994 35656TIP3 H263543 5.330 6.956 4.674 0.5417 -0.6475 -2.0353 35657TIP3 OH263544 0.846 6.152 13.154 0.4950 0.0902 0.1995 35657TIP3 H163545 0.888 6.235 13.177 -0.0148 0.3128 0.3503 35657TIP3 H263546 0.762 6.178 13.115 1.0921 -0.2895 -1.4299 35658TIP3 OH263547 5.479 9.014 2.777 -0.3086 0.4388 0.1272 35658TIP3 H163548 5.536 9.086 2.747 1.6204 -0.6388 0.9867 35658TIP3 H263549 5.421 9.056 2.840 0.9300 1.2531 0.7914 35659TIP3 OH263550 5.690 5.950 2.362 0.8067 0.3710 0.4491 35659TIP3 H163551 5.774 5.930 2.320 0.5053 0.9299 -0.4482 35659TIP3 H263552 5.659 5.865 2.394 2.3158 0.3431 1.9771 35660TIP3 OH263553 2.825 7.079 0.435 -0.0177 0.1675 -0.2829 35660TIP3 H163554 2.736 7.115 0.430 -0.5308 -0.8376 1.0157 35660TIP3 H263555 2.880 7.154 0.458 -0.8687 0.4158 1.0642 35661TIP3 OH263556 2.819 5.673 3.533 0.9699 0.8132 -0.3710 35661TIP3 H163557 2.864 5.602 3.486 0.2643 0.5004 -0.5877 35661TIP3 H263558 2.882 5.701 3.599 0.7734 -0.9451 0.6387 35662TIP3 OH263559 3.012 6.500 2.845 0.4076 -0.4850 -0.5247 35662TIP3 H163560 3.086 6.499 2.907 0.7823 -1.8902 -0.9555 35662TIP3 H263561 2.934 6.502 2.901 0.7468 -1.2498 -0.0117 35663TIP3 OH263562 10.995 7.964 2.328 0.2364 0.4563 -0.8447 35663TIP3 H163563 11.041 7.987 2.248 1.3882 -0.6929 -0.5455 35663TIP3 H263564 11.062 7.964 2.396 -0.3937 -0.2015 -0.1953 35664TIP3 OH263565 9.837 6.126 0.446 1.0177 -0.2900 -0.0966 35664TIP3 H163566 9.873 6.088 0.526 2.1930 -0.4540 -0.6741 35664TIP3 H263567 9.852 6.220 0.455 0.6985 -0.2581 0.0939 35665TIP3 OH263568 3.292 1.812 2.756 0.1514 0.3952 0.0624 35665TIP3 H163569 3.363 1.798 2.819 0.5853 -0.0594 -0.5223 35665TIP3 H263570 3.239 1.733 2.763 0.4575 0.1410 -0.4744 35666TIP3 OH263571 0.628 9.904 4.657 0.4039 0.3349 0.3850 35666TIP3 H163572 0.542 9.889 4.696 -0.1818 1.5657 -0.3561 35666TIP3 H263573 0.636 9.999 4.653 0.8813 0.2577 -1.4751 35667TIP3 OH263574 2.088 3.077 2.920 -0.1989 -0.6009 0.2968 35667TIP3 H163575 2.091 3.038 2.832 1.5902 -1.0805 0.5313 35667TIP3 H263576 2.119 3.007 2.977 0.7429 0.3969 1.0346 35668TIP3 OH263577 -0.033 6.028 11.483 -0.0965 0.2567 -0.0585 35668TIP3 H163578 0.018 6.053 11.560 0.3147 -1.2576 0.2005 35668TIP3 H263579 0.032 6.009 11.416 -0.3090 -1.2314 0.1263 35669TIP3 OH263580 2.197 9.352 3.529 0.0168 0.0094 -0.1936 35669TIP3 H163581 2.225 9.369 3.619 0.3905 -0.3305 -0.2413 35669TIP3 H263582 2.106 9.324 3.537 0.5850 -1.8777 0.2856 35670TIP3 OH263583 4.059 1.030 2.177 0.3512 -0.0113 0.7245 35670TIP3 H163584 4.022 0.941 2.174 -1.6926 0.8099 -0.7738 35670TIP3 H263585 4.114 1.035 2.099 0.4521 0.0662 0.8004 35671TIP3 OH263586 0.885 2.615 3.907 0.4471 -0.4135 -0.0123 35671TIP3 H163587 0.912 2.628 3.817 -3.9125 -0.3378 -1.5284 35671TIP3 H263588 0.844 2.528 3.908 0.1564 -0.3094 1.8197 35672TIP3 OH263589 4.121 0.023 12.016 0.2508 0.2299 0.2506 35672TIP3 H163590 4.184 0.094 12.003 -2.0312 2.3276 -0.2243 35672TIP3 H263591 4.147 -0.044 11.953 1.5629 1.3280 -0.4367 35673TIP3 OH263592 5.309 9.806 0.578 -0.1057 0.3364 -0.4609 35673TIP3 H163593 5.383 9.764 0.623 -0.0261 -0.4431 -1.2796 35673TIP3 H263594 5.259 9.732 0.542 -0.9761 0.8843 -0.3872 35674TIP3 OH263595 1.643 4.183 1.620 -0.6683 -0.4505 -0.6766 35674TIP3 H163596 1.598 4.257 1.579 -0.6919 0.5427 1.0357 35674TIP3 H263597 1.720 4.222 1.662 0.4381 -1.7385 -1.4457 35675TIP3 OH263598 2.195 9.020 9.665 0.0193 -0.3232 -0.1665 35675TIP3 H163599 2.207 8.959 9.592 0.1761 0.6824 -1.0020 35675TIP3 H263600 2.199 8.965 9.743 -0.9648 -1.5413 -0.9455 35676TIP3 OH263601 8.171 2.476 0.646 -0.0632 -0.1607 -0.9883 35676TIP3 H163602 8.188 2.427 0.566 -0.7810 -1.6332 -0.2740 35676TIP3 H263603 8.230 2.551 0.641 2.0030 -1.7424 -1.5166 35677TIP3 OH263604 4.888 1.011 2.827 0.6602 0.3583 -0.6164 35677TIP3 H163605 4.936 1.071 2.884 -0.6972 -0.5229 1.5562 35677TIP3 H263606 4.805 0.997 2.871 -0.5724 -0.2259 -2.9565 35678TIP3 OH263607 4.055 6.456 3.576 -0.3609 0.0212 0.1335 35678TIP3 H163608 4.042 6.387 3.511 -0.5438 -0.4957 0.7178 35678TIP3 H263609 4.115 6.517 3.533 0.3060 -0.8129 -0.1498 35679TIP3 OH263610 4.149 8.097 9.646 -0.3909 0.0529 0.0170 35679TIP3 H163611 4.127 8.048 9.725 0.5997 1.7729 1.4261 35679TIP3 H263612 4.082 8.071 9.583 -1.4651 -1.0642 1.5353 35680TIP3 OH263613 9.199 10.245 2.136 0.1322 0.0738 0.1993 35680TIP3 H163614 9.175 10.199 2.217 0.7824 -0.1677 0.2631 35680TIP3 H263615 9.127 10.306 2.121 1.4190 2.4212 2.7014 35681TIP3 OH263616 7.648 2.301 13.514 -0.4801 -0.2944 -0.4096 35681TIP3 H163617 7.722 2.265 13.464 -0.6830 -0.0654 -0.8769 35681TIP3 H263618 7.571 2.271 13.467 -0.7115 -1.0248 0.4075 35682TIP3 OH263619 4.185 7.735 13.134 -0.7867 0.3718 -0.1528 35682TIP3 H163620 4.260 7.677 13.147 0.3168 1.5712 -0.8875 35682TIP3 H263621 4.154 7.754 13.222 -1.2123 -1.3595 0.0919 35683TIP3 OH263622 6.210 10.017 0.007 0.2954 -0.2605 0.2326 35683TIP3 H163623 6.269 10.082 0.045 1.2474 -0.1925 -1.2897 35683TIP3 H263624 6.266 9.943 -0.015 -0.5035 -0.9451 0.4298 35684TIP3 OH263625 6.724 11.473 4.297 -0.0486 -0.3349 -0.1738 35684TIP3 H163626 6.752 11.482 4.206 -0.9353 -0.0926 -0.4365 35684TIP3 H263627 6.799 11.503 4.348 0.1570 0.3285 -0.8448 35685TIP3 OH263628 8.939 8.995 8.911 -0.3361 0.2805 0.3443 35685TIP3 H163629 8.982 8.972 8.829 0.8842 -0.6503 1.2213 35685TIP3 H263630 8.855 9.033 8.884 -0.5941 -1.3138 -1.3020 35686TIP3 OH263631 8.635 4.376 0.879 -0.2125 -0.0368 0.0898 35686TIP3 H163632 8.606 4.344 0.794 -0.4169 0.0345 0.1325 35686TIP3 H263633 8.672 4.300 0.922 -1.2824 -0.3745 0.4468 35687TIP3 OH263634 7.394 7.664 4.687 0.3974 0.0334 -0.3501 35687TIP3 H163635 7.404 7.706 4.601 -0.3457 1.8053 0.3926 35687TIP3 H263636 7.471 7.608 4.694 0.8083 0.3363 -1.9018 35688TIP3 OH263637 3.998 6.133 1.761 -0.0149 -0.2782 0.7916 35688TIP3 H163638 3.988 6.124 1.856 -1.5368 -0.8904 0.6091 35688TIP3 H263639 3.962 6.220 1.742 -1.1476 -0.7638 0.6250 35689TIP3 OH263640 9.669 8.048 11.814 -0.0410 0.1976 -0.6016 35689TIP3 H163641 9.760 8.027 11.838 0.2226 0.5768 -1.2228 35689TIP3 H263642 9.640 7.972 11.764 0.1708 0.3667 -0.9872 35690TIP3 OH263643 0.092 2.694 0.689 -0.1472 -0.1870 0.4025 35690TIP3 H163644 0.030 2.677 0.760 -0.8729 -1.5431 -0.5133 35690TIP3 H263645 0.123 2.783 0.706 -2.5876 0.6908 0.7113 35691TIP3 OH263646 10.155 9.597 1.067 0.6701 -0.5341 0.0420 35691TIP3 H163647 10.092 9.529 1.044 1.5549 -0.5890 -2.4710 35691TIP3 H263648 10.166 9.648 0.986 2.3837 0.6655 0.9717 35692TIP3 OH263649 6.979 5.129 2.687 0.7679 0.2430 0.9151 35692TIP3 H163650 6.896 5.134 2.639 1.5190 0.5705 -0.4086 35692TIP3 H263651 6.964 5.181 2.766 -0.0011 1.0572 0.2524 35693TIP3 OH263652 9.452 3.704 2.317 0.0894 -0.1153 -0.0965 35693TIP3 H163653 9.541 3.734 2.301 -0.2735 3.0655 2.7840 35693TIP3 H263654 9.397 3.758 2.260 -0.2079 0.6091 0.8572 35694TIP3 OH263655 10.060 0.648 1.008 -0.0087 0.1508 0.1002 35694TIP3 H163656 10.058 0.685 0.920 -0.3198 -1.7066 -0.7322 35694TIP3 H263657 9.968 0.633 1.030 0.0816 0.3739 0.6482 35695TIP3 OH263658 9.092 4.826 0.889 0.0901 -0.1867 -0.1278 35695TIP3 H163659 9.120 4.734 0.890 -1.1094 -0.5818 -1.1256 35695TIP3 H263660 8.997 4.823 0.880 0.1052 1.1685 -1.0561 35696TIP3 OH263661 6.546 0.672 9.647 -0.1254 -0.0473 0.4622 35696TIP3 H163662 6.517 0.697 9.735 -1.1711 -0.0829 0.1447 35696TIP3 H263663 6.578 0.754 9.608 -0.3285 0.1148 0.6310 35697TIP3 OH263664 3.828 7.562 0.584 -0.1837 0.2763 0.3212 35697TIP3 H163665 3.794 7.642 0.544 0.8673 -1.0061 -3.6124 35697TIP3 H263666 3.754 7.501 0.584 -0.4388 0.5724 1.3407 35698TIP3 OH263667 6.332 8.472 1.474 0.0166 0.2993 -0.3530 35698TIP3 H163668 6.273 8.421 1.419 -1.2684 1.9393 -0.5635 35698TIP3 H263669 6.333 8.425 1.558 -0.7070 -0.3595 -0.6980 35699TIP3 OH263670 0.874 0.560 9.023 -0.1412 0.0415 0.5311 35699TIP3 H163671 0.851 0.501 8.951 -0.3170 -0.9067 1.3388 35699TIP3 H263672 0.955 0.602 8.994 0.4750 -1.2554 0.2805 35700TIP3 OH263673 6.435 10.576 13.144 -0.1693 1.1534 0.5523 35700TIP3 H163674 6.526 10.567 13.172 -0.5116 -0.5047 1.2458 35700TIP3 H263675 6.427 10.668 13.118 1.6725 1.3433 0.5359 35701TIP3 OH263676 5.971 1.041 2.480 0.3284 0.0628 0.0622 35701TIP3 H163677 5.945 0.958 2.440 1.0390 -0.3671 0.4762 35701TIP3 H263678 5.908 1.104 2.446 -0.9614 -0.8563 0.6593 35702TIP3 OH263679 4.948 6.373 3.136 0.5023 0.1485 -0.1163 35702TIP3 H163680 4.961 6.290 3.181 -0.6900 -1.1520 -2.0277 35702TIP3 H263681 4.860 6.400 3.161 0.8921 0.8944 0.5125 35703TIP3 OH263682 2.671 0.927 1.463 -0.1685 -0.5419 0.0014 35703TIP3 H163683 2.734 0.855 1.465 0.4059 -0.0343 1.3331 35703TIP3 H263684 2.662 0.954 1.555 1.1132 2.3215 -0.6138 35704TIP3 OH263685 0.516 0.273 1.603 -0.3837 -0.1855 0.2195 35704TIP3 H163686 0.459 0.215 1.553 -0.4197 -1.4531 1.6974 35704TIP3 H263687 0.604 0.255 1.570 -0.5873 0.2904 -0.6172 35705TIP3 OH263688 7.408 7.939 2.832 0.4038 -0.3414 0.8253 35705TIP3 H163689 7.442 7.947 2.921 0.4113 1.1030 0.7222 35705TIP3 H263690 7.315 7.959 2.840 0.7254 1.6081 0.2945 35706TIP3 OH263691 11.349 5.042 0.048 -1.0293 0.1552 0.3525 35706TIP3 H163692 11.332 5.133 0.022 0.5902 0.4313 0.1246 35706TIP3 H263693 11.308 5.034 0.135 -0.6862 1.2923 0.6399 35707TIP3 OH263694 4.037 5.283 12.991 0.7622 0.5540 0.0564 35707TIP3 H163695 4.033 5.373 12.957 -2.0561 0.1168 -1.0809 35707TIP3 H263696 4.085 5.234 12.925 -2.1535 0.3009 -2.0606 35708TIP3 OH263697 3.122 8.442 3.921 0.2048 -0.2725 -0.1760 35708TIP3 H163698 3.192 8.378 3.907 -0.1557 -0.4646 -1.1426 35708TIP3 H263699 3.158 8.524 3.887 -0.0129 -0.3611 -0.6292 35709TIP3 OH263700 3.082 10.166 12.055 -0.0865 0.0505 -0.6661 35709TIP3 H163701 3.136 10.241 12.079 -0.6661 0.5351 -0.8578 35709TIP3 H263702 3.141 10.090 12.064 0.0149 0.3046 1.3171 35710TIP3 OH263703 7.026 0.917 13.223 -0.2107 0.2966 0.2420 35710TIP3 H163704 7.050 1.000 13.182 3.6127 -1.2781 -1.0901 35710TIP3 H263705 7.067 0.920 13.310 0.6630 -0.4757 -0.1275 35711TIP3 OH263706 2.176 6.649 10.967 -0.5639 -0.6751 0.0615 35711TIP3 H163707 2.143 6.559 10.964 -0.4693 -0.7113 0.1012 35711TIP3 H263708 2.220 6.656 11.051 3.5155 -2.0594 -1.6785 35712TIP3 OH263709 1.296 11.268 5.162 -0.1285 -0.6394 -0.3423 35712TIP3 H163710 1.203 11.248 5.161 0.1524 -2.0594 -1.6974 35712TIP3 H263711 1.333 11.208 5.227 -0.1531 -0.0333 0.2409 35713TIP3 OH263712 7.251 4.941 12.780 0.4712 -0.5249 0.2538 35713TIP3 H163713 7.213 5.018 12.737 -1.5637 -1.2821 0.5817 35713TIP3 H263714 7.178 4.880 12.789 2.1921 -2.9666 -0.9285 35714TIP3 OH263715 5.830 3.633 3.784 -0.0451 0.3822 0.0234 35714TIP3 H163716 5.858 3.613 3.874 -1.2170 -0.3592 0.2347 35714TIP3 H263717 5.797 3.550 3.750 -0.1363 0.7916 -0.9136 35715TIP3 OH263718 3.718 0.142 4.568 -0.1526 0.4506 -0.1997 35715TIP3 H163719 3.622 0.135 4.568 -0.1494 0.2471 0.8206 35715TIP3 H263720 3.748 0.060 4.529 -0.3931 0.3289 -0.1320 35716TIP3 OH263721 11.096 5.124 0.613 -0.1829 -0.3674 0.1505 35716TIP3 H163722 11.021 5.103 0.669 1.4215 0.0267 2.5977 35716TIP3 H263723 11.120 5.040 0.574 0.4617 -1.3236 2.4607 35717TIP3 OH263724 2.440 7.116 0.136 0.1626 -0.4612 0.6169 35717TIP3 H163725 2.511 7.134 0.073 -0.8821 1.5845 -0.0605 35717TIP3 H263726 2.479 7.136 0.221 0.6876 -0.2353 0.3326 35718TIP3 OH263727 9.561 10.440 10.447 0.4247 -0.3455 -0.0298 35718TIP3 H163728 9.609 10.408 10.371 1.5544 1.5253 -0.1639 35718TIP3 H263729 9.586 10.380 10.518 -0.1466 -1.7259 -0.9576 35719TIP3 OH263730 9.118 1.086 2.965 -0.0096 -0.4691 -0.4164 35719TIP3 H163731 9.044 1.122 3.013 -0.4620 -0.8603 -0.8065 35719TIP3 H263732 9.164 1.031 3.030 1.2908 1.5717 0.4782 35720TIP3 OH263733 3.947 2.727 3.425 0.6230 -0.1044 0.0367 35720TIP3 H163734 3.921 2.637 3.403 1.6948 -1.1192 2.5194 35720TIP3 H263735 3.875 2.760 3.479 0.7768 0.0779 0.1300 35721TIP3 OH263736 9.582 0.383 13.569 -0.2306 0.0308 -0.9249 35721TIP3 H163737 9.562 0.314 13.631 -1.5167 0.0380 -1.3008 35721TIP3 H263738 9.674 0.370 13.547 0.0390 -0.4196 0.3994 35722TIP3 OH263739 11.146 2.325 4.406 -0.0915 -0.3533 -0.0838 35722TIP3 H163740 11.117 2.236 4.387 -1.0439 -0.2408 0.7419 35722TIP3 H263741 11.085 2.356 4.474 -0.1740 1.1394 -0.7921 35723TIP3 OH263742 9.429 1.402 1.584 -0.0901 0.1403 0.7860 35723TIP3 H163743 9.421 1.307 1.572 0.1963 0.3417 -1.4990 35723TIP3 H263744 9.448 1.436 1.496 -0.1832 2.3261 1.5405 35724TIP3 OH263745 2.876 6.990 3.647 0.0312 -0.1605 -0.2008 35724TIP3 H163746 2.960 7.020 3.683 0.5044 -0.1168 -1.3094 35724TIP3 H263747 2.860 6.906 3.690 0.1710 0.2618 0.7066 35725TIP3 OH263748 7.769 8.109 12.084 0.1388 -0.2823 0.7527 35725TIP3 H163749 7.683 8.098 12.044 0.5824 0.4903 -0.4528 35725TIP3 H263750 7.750 8.115 12.178 -1.2563 1.0169 0.4325 35726TIP3 OH263751 5.579 2.063 1.154 -0.1725 0.2073 -0.6755 35726TIP3 H163752 5.543 1.983 1.116 0.2972 0.8665 -2.6314 35726TIP3 H263753 5.505 2.103 1.201 -0.1041 -1.9299 1.4100 35727TIP3 OH263754 7.179 9.028 2.709 -0.0449 -1.3802 -0.7025 35727TIP3 H163755 7.129 9.101 2.673 1.1340 -0.5605 -0.7381 35727TIP3 H263756 7.206 8.976 2.633 1.1278 -0.5058 -0.9240 35728TIP3 OH263757 3.441 2.748 1.761 -0.4492 -0.0631 -0.0546 35728TIP3 H163758 3.361 2.752 1.709 0.1980 -1.5712 -1.2585 35728TIP3 H263759 3.411 2.749 1.852 -1.6310 2.3889 -0.3841 35729TIP3 OH263760 1.545 7.797 0.790 -0.4275 -0.0555 0.0637 35729TIP3 H163761 1.561 7.880 0.834 -1.0560 -0.4505 1.0613 35729TIP3 H263762 1.542 7.820 0.697 1.6617 0.6648 0.1343 35730TIP3 OH263763 5.362 8.806 2.051 0.7356 0.0926 0.1104 35730TIP3 H163764 5.367 8.718 2.086 1.4885 -0.0214 -0.2537 35730TIP3 H263765 5.269 8.827 2.052 0.5458 -0.7135 0.1792 35731TIP3 OH263766 3.585 5.479 13.565 0.2839 -0.0549 -0.1370 35731TIP3 H163767 3.522 5.510 13.500 0.6057 0.4958 -0.1899 35731TIP3 H263768 3.670 5.489 13.523 0.7617 2.9007 1.2983 35732TIP3 OH263769 3.835 11.476 3.215 -0.2008 -0.7766 0.4551 35732TIP3 H163770 3.775 11.401 3.217 -0.3013 -0.7277 -0.3998 35732TIP3 H263771 3.865 11.484 3.306 -1.6309 -0.6704 0.9520 35733TIP3 OH263772 7.823 5.945 2.909 0.7204 -0.0284 -0.3918 35733TIP3 H163773 7.768 5.897 2.848 -0.6166 -1.7843 2.0081 35733TIP3 H263774 7.781 6.031 2.917 0.2672 -0.1765 -1.0849 35734TIP3 OH263775 2.199 8.237 3.444 -0.3953 0.2240 -0.0235 35734TIP3 H163776 2.192 8.152 3.400 3.6271 0.2158 -1.0705 35734TIP3 H263777 2.185 8.216 3.537 2.1449 -2.0871 -0.0119 35735TIP3 OH263778 10.750 1.737 11.044 0.0905 0.2228 -0.1056 35735TIP3 H163779 10.826 1.702 11.090 -1.1797 -3.2413 -0.3788 35735TIP3 H263780 10.697 1.777 11.113 1.6549 1.8819 0.2105 35736TIP3 OH263781 4.581 9.914 0.624 0.0913 0.0228 -0.5098 35736TIP3 H163782 4.539 9.873 0.549 -0.4465 0.3500 -0.3976 35736TIP3 H263783 4.645 9.974 0.587 0.9879 -1.0087 -0.6726 35737TIP3 OH263784 9.665 1.573 9.600 -0.1015 -0.1215 0.2589 35737TIP3 H163785 9.632 1.513 9.667 -0.6900 0.7726 0.7895 35737TIP3 H263786 9.598 1.641 9.593 -0.2240 -0.3882 -1.5198 35738TIP3 OH263787 10.375 9.361 2.125 -0.3066 -0.3796 0.9466 35738TIP3 H163788 10.399 9.353 2.217 -2.4229 0.2938 1.6327 35738TIP3 H263789 10.345 9.273 2.100 -1.7174 -0.1069 1.5714 35739TIP3 OH263790 9.680 9.159 4.842 0.0542 -0.1117 -0.1872 35739TIP3 H163791 9.650 9.237 4.794 0.4821 0.0804 -0.1461 35739TIP3 H263792 9.600 9.107 4.855 -0.6042 1.2348 1.5233 35740TIP3 OH263793 3.770 8.174 1.617 -0.1560 0.2036 -0.6148 35740TIP3 H163794 3.767 8.269 1.625 1.5346 0.2916 -0.5827 35740TIP3 H263795 3.705 8.142 1.679 -1.3899 1.3435 -1.2725 35741TIP3 OH263796 0.967 9.658 4.702 0.2733 0.1626 0.2514 35741TIP3 H163797 1.008 9.700 4.627 -1.2175 0.1537 -0.6142 35741TIP3 H263798 0.945 9.730 4.761 0.9122 0.2249 0.4242 35742TIP3 OH263799 7.348 10.558 12.803 0.6125 0.3774 0.3436 35742TIP3 H163800 7.372 10.466 12.812 -0.8083 0.0079 0.4879 35742TIP3 H263801 7.306 10.580 12.886 -0.3585 0.7392 -0.2292 35743TIP3 OH263802 9.358 11.576 10.320 -0.5772 0.0234 -0.9102 35743TIP3 H163803 9.402 11.615 10.395 -0.0004 -1.8459 -0.2032 35743TIP3 H263804 9.265 11.575 10.344 -0.6262 1.1004 -1.0311 35744TIP3 OH263805 10.809 8.476 4.859 -0.3043 0.4712 -0.1272 35744TIP3 H163806 10.901 8.499 4.877 -0.0556 -0.7308 0.1792 35744TIP3 H263807 10.814 8.393 4.811 -1.2365 0.4952 -0.2808 35745TIP3 OH263808 0.362 4.416 8.299 0.3471 -0.2682 -0.2988 35745TIP3 H163809 0.439 4.459 8.261 2.2558 -1.8481 1.5185 35745TIP3 H263810 0.350 4.459 8.383 0.5136 -1.3736 0.3022 35746TIP3 OH263811 5.005 9.790 3.843 0.7089 -0.0793 0.9772 35746TIP3 H163812 4.911 9.781 3.860 0.7985 0.4632 1.7955 35746TIP3 H263813 5.044 9.713 3.884 0.6895 0.0266 1.1915 35747TIP3 OH263814 0.816 4.564 10.818 0.1954 -0.3005 0.3212 35747TIP3 H163815 0.854 4.593 10.901 1.3876 1.0791 -0.6629 35747TIP3 H263816 0.889 4.521 10.772 -0.3690 -0.7697 -0.1519 35748TIP3 OH263817 3.568 2.492 1.115 0.3387 0.1963 -0.4508 35748TIP3 H163818 3.615 2.560 1.164 1.6457 -0.4722 -0.7282 35748TIP3 H263819 3.636 2.447 1.066 -0.5966 -0.9032 -0.7786 35749TIP3 OH263820 0.900 0.234 11.988 -0.2356 0.9190 -0.3243 35749TIP3 H163821 0.867 0.144 11.983 -0.8134 1.0510 0.8705 35749TIP3 H263822 0.891 0.267 11.899 1.9887 -0.8645 -1.3393 35750TIP3 OH263823 4.981 0.077 4.587 0.3491 -0.1946 0.0874 35750TIP3 H163824 4.928 0.040 4.659 -1.2871 0.9339 -0.4822 35750TIP3 H263825 5.012 0.161 4.621 2.0475 -0.9478 0.5018 35751TIP3 OH263826 9.989 2.843 2.696 -0.4104 0.4306 0.3630 35751TIP3 H163827 10.068 2.801 2.660 0.1196 1.2781 0.5099 35751TIP3 H263828 9.917 2.804 2.647 0.2430 1.0186 -1.1348 35752TIP3 OH263829 8.201 4.471 0.680 -0.2335 0.2435 -0.3606 35752TIP3 H163830 8.225 4.487 0.772 -0.7379 2.2691 -0.5442 35752TIP3 H263831 8.124 4.415 0.685 1.1079 -1.6387 0.3591 35753TIP3 OH263832 8.867 0.150 12.913 -0.0364 0.0937 0.3028 35753TIP3 H163833 8.955 0.147 12.874 -0.6319 -0.2265 -1.0936 35753TIP3 H263834 8.818 0.083 12.866 -0.8602 -0.2101 1.5449 35754TIP3 OH263835 3.241 9.220 3.732 -0.5293 -0.0369 -0.8697 35754TIP3 H163836 3.240 9.313 3.709 0.3618 -0.2072 -1.6552 35754TIP3 H263837 3.329 9.191 3.709 0.4905 -0.2685 2.6589 35755TIP3 OH263838 10.524 5.967 11.795 0.1991 0.5747 0.2540 35755TIP3 H163839 10.515 5.899 11.861 2.6093 0.8259 0.9314 35755TIP3 H263840 10.589 5.933 11.734 0.1170 1.5299 -0.3936 35756TIP3 OH263841 4.145 7.926 4.881 -0.4405 0.5030 -0.1018 35756TIP3 H163842 4.072 7.886 4.928 0.5210 0.1267 1.1385 35756TIP3 H263843 4.193 7.852 4.845 -0.7032 0.7535 -0.9810 35757TIP3 OH263844 8.711 3.299 2.860 -0.0864 -0.0526 -0.3384 35757TIP3 H163845 8.618 3.318 2.868 -0.0031 0.5180 -0.6828 35757TIP3 H263846 8.752 3.385 2.850 0.5906 -0.2071 0.9056 35758TIP3 OH263847 3.598 11.367 0.330 0.1688 0.4598 -0.5813 35758TIP3 H163848 3.691 11.351 0.347 0.2910 -1.3476 -2.5578 35758TIP3 H263849 3.591 11.463 0.323 1.4052 0.7916 1.8076 35759TIP3 OH263850 11.185 6.695 3.045 0.1952 -0.2680 0.0116 35759TIP3 H163851 11.090 6.705 3.052 0.1554 -0.2819 -0.4714 35759TIP3 H263852 11.200 6.601 3.055 0.3125 -0.0987 1.7277 35760TIP3 OH263853 10.659 11.037 1.816 0.5432 0.1185 -0.0731 35760TIP3 H163854 10.744 11.066 1.848 0.6106 0.1272 -0.2576 35760TIP3 H263855 10.661 11.057 1.722 1.1326 -1.7672 -0.5005 35761TIP3 OH263856 0.253 0.364 4.730 -0.1052 -0.4697 -0.3968 35761TIP3 H163857 0.220 0.445 4.691 -0.1791 -0.3239 -0.0348 35761TIP3 H263858 0.231 0.296 4.666 -0.7435 -0.3119 -0.3551 35762TIP3 OH263859 7.639 4.390 2.879 0.4075 -0.0823 0.2874 35762TIP3 H163860 7.713 4.397 2.938 1.2213 -1.7559 -0.4519 35762TIP3 H263861 7.677 4.391 2.792 -0.1400 -2.7151 -0.0936 35763TIP3 OH263862 5.671 8.613 4.177 -0.1681 0.4586 -0.0431 35763TIP3 H163863 5.733 8.540 4.188 -0.4390 0.1029 -0.7852 35763TIP3 H263864 5.726 8.690 4.163 0.1167 0.1586 -0.6091 35764TIP3 OH263865 2.947 10.653 3.817 0.3846 -0.6467 -0.2145 35764TIP3 H163866 3.010 10.720 3.842 -0.6919 0.2361 0.1907 35764TIP3 H263867 2.992 10.602 3.749 2.0352 -0.9223 1.0222 35765TIP3 OH263868 6.826 4.929 3.674 0.1362 -0.0169 0.0785 35765TIP3 H163869 6.889 4.956 3.740 0.1051 -0.5900 0.3433 35765TIP3 H263870 6.761 4.878 3.722 -1.6722 2.2452 0.2143 35766TIP3 OH263871 7.336 2.486 0.209 0.2471 0.4631 -0.2687 35766TIP3 H163872 7.413 2.471 0.264 0.4493 -0.0415 -0.6846 35766TIP3 H263873 7.319 2.402 0.167 0.5254 1.0159 -1.5332 35767TIP3 OH263874 8.119 5.229 4.459 -0.0886 0.4886 0.2217 35767TIP3 H163875 8.189 5.170 4.486 -0.5117 0.0023 0.2875 35767TIP3 H263876 8.039 5.183 4.484 -0.4737 0.4422 -1.0034 35768TIP3 OH263877 9.968 0.244 4.353 -0.2326 -0.0165 -0.0072 35768TIP3 H163878 9.989 0.325 4.306 -0.0034 -0.3199 -0.4358 35768TIP3 H263879 9.962 0.270 4.445 0.0637 0.4487 -0.1175 35769TIP3 OH263880 1.237 10.377 3.579 -0.3747 0.0528 -0.4869 35769TIP3 H163881 1.251 10.284 3.598 -0.0002 -0.3657 -2.5621 35769TIP3 H263882 1.158 10.379 3.525 -0.0545 0.8497 -0.9501 35770TIP3 OH263883 8.465 8.356 1.941 -0.3350 -0.1536 -0.0759 35770TIP3 H163884 8.469 8.263 1.962 0.0288 -0.4375 -1.3405 35770TIP3 H263885 8.386 8.388 1.985 -0.1965 -0.9401 0.7672 35771TIP3 OH263886 9.776 8.443 3.648 0.2539 -0.0120 -0.0158 35771TIP3 H163887 9.867 8.416 3.663 0.8464 1.0101 -1.5365 35771TIP3 H263888 9.762 8.514 3.711 1.2950 1.3432 -1.2340 35772TIP3 OH263889 7.155 9.204 12.854 0.0927 0.5155 0.5686 35772TIP3 H163890 7.154 9.239 12.942 -0.5285 -2.4508 1.8766 35772TIP3 H263891 7.092 9.132 12.856 0.0490 0.3605 -2.3000 35773TIP3 OH263892 7.993 10.080 3.900 0.5890 -0.6440 -0.5958 35773TIP3 H163893 8.001 10.063 3.993 -1.7055 0.8738 -0.0563 35773TIP3 H263894 7.935 10.011 3.867 -0.8905 0.4320 -0.3085 35774TIP3 OH263895 5.174 11.475 12.467 -0.3872 -0.3542 0.4139 35774TIP3 H163896 5.255 11.513 12.432 -0.2276 -1.3276 -0.3108 35774TIP3 H263897 5.105 11.506 12.408 -0.5877 0.6011 1.1191 35775TIP3 OH263898 3.342 4.787 2.669 -0.5071 0.3201 0.2697 35775TIP3 H163899 3.406 4.730 2.625 -1.7973 -1.3355 0.4366 35775TIP3 H263900 3.373 4.791 2.760 -1.5855 -2.0965 0.8390 35776TIP3 OH263901 10.343 9.130 2.017 0.0796 -1.5741 0.4404 35776TIP3 H163902 10.273 9.085 2.064 0.0900 -2.1027 -0.0298 35776TIP3 H263903 10.342 9.090 1.930 -1.6018 1.1101 -0.8773 35777TIP3 OH263904 8.019 10.558 10.790 -0.2795 -0.3341 0.5323 35777TIP3 H163905 8.075 10.624 10.831 -1.4833 0.7507 0.4965 35777TIP3 H263906 7.975 10.606 10.719 -0.5525 -1.3993 -0.0333 35778TIP3 OH263907 0.228 7.028 1.189 0.0480 0.2372 0.0241 35778TIP3 H163908 0.230 7.041 1.094 -0.9448 1.0063 0.0950 35778TIP3 H263909 0.172 7.098 1.222 -0.1631 -0.4197 1.1133 35779TIP3 OH263910 1.352 8.618 3.649 -0.0316 0.4920 -0.0469 35779TIP3 H163911 1.303 8.537 3.631 -0.4593 0.6998 0.1524 35779TIP3 H263912 1.324 8.678 3.580 1.3264 0.0500 -1.0199 35780TIP3 OH263913 4.489 5.552 4.082 -0.8700 -0.1759 -0.3202 35780TIP3 H163914 4.421 5.487 4.100 -1.5289 0.7395 0.6446 35780TIP3 H263915 4.441 5.634 4.071 0.0905 0.5879 0.9359 35781TIP3 OH263916 10.046 4.929 3.087 -0.5400 -0.4276 0.2751 35781TIP3 H163917 10.002 5.007 3.120 0.4019 -0.5957 2.0767 35781TIP3 H263918 10.122 4.962 3.040 1.3063 -0.1632 3.1616 35782TIP3 OH263919 5.956 2.450 13.023 -0.3286 -0.3539 -0.2467 35782TIP3 H163920 5.886 2.422 12.965 0.1695 0.3371 -1.2059 35782TIP3 H263921 5.922 2.434 13.111 -1.6675 -0.0666 -0.6863 35783TIP3 OH263922 10.972 3.192 3.875 -0.2615 -0.0133 -0.6186 35783TIP3 H163923 10.950 3.107 3.836 -1.1370 0.3707 -1.0049 35783TIP3 H263924 10.960 3.180 3.969 -1.3596 -0.0567 -0.7518 35784TIP3 OH263925 5.462 8.146 11.053 -0.2365 0.4276 0.2117 35784TIP3 H163926 5.555 8.123 11.052 -0.1998 0.4087 1.7848 35784TIP3 H263927 5.417 8.065 11.077 -0.4860 0.8922 1.3597 35785TIP3 OH263928 7.067 7.250 3.834 0.3265 0.5472 0.2450 35785TIP3 H163929 7.000 7.278 3.896 0.7526 -0.4981 1.2174 35785TIP3 H263930 7.067 7.318 3.767 0.1846 1.9827 1.6311 35786TIP3 OH263931 1.527 9.895 2.456 0.1089 0.1913 -0.4291 35786TIP3 H163932 1.616 9.860 2.470 -0.2502 -0.4062 0.4839 35786TIP3 H263933 1.477 9.819 2.426 0.3097 0.9358 -2.8788 35787TIP3 OH263934 3.880 1.172 12.140 -0.1672 0.5613 -0.3787 35787TIP3 H163935 3.913 1.090 12.102 -0.3149 0.5685 -0.5250 35787TIP3 H263936 3.837 1.216 12.067 -2.8313 -0.6313 0.3421 35788TIP3 OH263937 9.093 9.588 2.552 -1.1312 -0.1209 -0.5708 35788TIP3 H163938 9.053 9.595 2.465 -0.2109 -0.3232 -1.0245 35788TIP3 H263939 9.090 9.677 2.587 -0.4170 0.2008 -1.3076 35789TIP3 OH263940 3.636 10.796 11.774 -0.3285 0.2389 -0.1967 35789TIP3 H163941 3.706 10.861 11.780 0.1614 -0.0810 -1.8648 35789TIP3 H263942 3.567 10.841 11.725 -0.4600 -0.1276 -0.3446 35790TIP3 OH263943 1.982 0.463 2.878 -0.0386 0.0357 -0.3077 35790TIP3 H163944 1.990 0.546 2.926 1.6869 -0.3062 0.0444 35790TIP3 H263945 2.000 0.396 2.944 -0.4925 -0.5802 -0.8075 35791TIP3 OH263946 6.844 0.352 11.554 0.4068 -0.3029 0.4648 35791TIP3 H163947 6.903 0.409 11.603 -0.4361 -2.5736 4.6012 35791TIP3 H263948 6.756 0.384 11.577 -0.0240 -1.3184 0.2677 35792TIP3 OH263949 5.227 6.754 2.341 -0.4552 0.1874 -0.1140 35792TIP3 H163950 5.252 6.663 2.358 1.2497 0.8203 0.9578 35792TIP3 H263951 5.153 6.769 2.401 1.0813 0.3132 1.8531 35793TIP3 OH263952 7.376 9.657 5.144 -0.3616 -0.0410 -0.5655 35793TIP3 H163953 7.392 9.751 5.133 -1.1194 0.3428 1.2470 35793TIP3 H263954 7.398 9.619 5.059 -0.0202 1.7694 -1.3392 35794TIP3 OH263955 11.432 10.144 0.704 0.5624 -0.4904 0.0490 35794TIP3 H163956 11.515 10.173 0.742 0.1563 -1.1199 1.4853 35794TIP3 H263957 11.447 10.145 0.610 1.0734 2.8750 0.0279 35795TIP3 OH263958 5.553 10.482 2.311 0.3472 -0.3908 -0.2655 35795TIP3 H163959 5.643 10.511 2.298 0.3052 0.1563 0.5763 35795TIP3 H263960 5.559 10.416 2.380 0.2467 -1.2742 -1.0799 35796TIP3 OH263961 4.939 6.123 5.111 -0.0719 -1.2355 1.0464 35796TIP3 H163962 5.019 6.176 5.111 -1.7969 1.5946 -0.5151 35796TIP3 H263963 4.900 6.140 5.197 0.1361 -1.2066 1.1360 35797TIP3 OH263964 4.337 10.559 12.802 0.4010 0.5448 -0.2325 35797TIP3 H163965 4.385 10.476 12.801 -0.2049 0.1663 0.6883 35797TIP3 H263966 4.255 10.538 12.847 -1.9407 0.4736 -4.0947 35798TIP3 OH263967 7.234 1.324 2.579 0.0352 0.6441 -0.0776 35798TIP3 H163968 7.214 1.273 2.501 -0.0528 0.5079 0.0348 35798TIP3 H263969 7.275 1.262 2.639 2.2006 1.1988 -0.8533 35799TIP3 OH263970 7.046 5.827 2.276 0.6551 0.0013 -0.2067 35799TIP3 H163971 7.122 5.864 2.232 0.2126 -1.0181 -1.9025 35799TIP3 H263972 6.972 5.877 2.241 0.4280 0.3606 0.7388 35800TIP3 OH263973 7.149 7.663 2.888 -0.1581 0.4075 0.0927 35800TIP3 H163974 7.165 7.653 2.981 -0.0623 0.0259 0.0378 35800TIP3 H263975 7.172 7.578 2.850 0.4102 0.7592 -0.3628 35801TIP3 OH263976 4.565 4.944 1.839 -0.5820 0.3621 0.4730 35801TIP3 H163977 4.522 4.862 1.866 -0.7909 0.6780 1.1208 35801TIP3 H263978 4.656 4.919 1.822 -0.9389 -0.2644 -0.6444 35802TIP3 OH263979 1.207 9.829 11.933 0.2550 0.5909 -0.2271 35802TIP3 H163980 1.145 9.841 12.005 0.4946 -0.2522 0.1245 35802TIP3 H263981 1.264 9.757 11.961 0.4716 0.3780 -1.1746 35803TIP3 OH263982 9.480 8.200 11.550 0.2887 -0.0146 0.5769 35803TIP3 H163983 9.473 8.272 11.487 3.6005 0.3105 0.4004 35803TIP3 H263984 9.494 8.243 11.634 3.1527 -0.3018 0.3500 35804TIP3 OH263985 1.008 4.276 13.186 -0.3231 -0.0146 -0.6908 35804TIP3 H163986 0.951 4.207 13.221 0.8227 -0.6396 0.0199 35804TIP3 H263987 1.078 4.228 13.142 -0.5304 0.7453 -1.9070 35805TIP3 OH263988 11.285 5.191 2.064 0.3922 0.0743 -0.5261 35805TIP3 H163989 11.304 5.106 2.026 -0.5121 -0.7049 0.7054 35805TIP3 H263990 11.190 5.191 2.076 0.5810 0.4853 1.2171 35806TIP3 OH263991 6.652 7.963 3.232 -0.6645 0.8955 0.4786 35806TIP3 H163992 6.576 8.016 3.207 -1.4479 -0.0439 0.8113 35806TIP3 H263993 6.664 7.902 3.159 0.3948 1.6737 -0.0231 35807TIP3 OH263994 4.550 7.895 3.026 0.0279 0.3283 -0.2535 35807TIP3 H163995 4.503 7.922 2.948 0.4681 -2.2992 -1.5019 35807TIP3 H263996 4.628 7.851 2.994 0.2913 -0.7271 1.6618 35808TIP3 OH263997 2.986 7.416 0.126 -0.0854 0.3109 0.0897 35808TIP3 H163998 2.897 7.430 0.159 0.0229 -1.0219 1.0439 35808TIP3 H263999 2.975 7.405 0.032 -0.8954 0.4743 0.1545 35809TIP3 OH264000 10.056 2.105 12.404 -0.3396 -0.1164 -0.1429 35809TIP3 H164001 10.097 2.039 12.459 -1.1642 0.2603 0.9716 35809TIP3 H264002 10.107 2.184 12.419 1.2986 -0.6628 -2.2704 35810TIP3 OH264003 4.477 1.480 0.780 -0.3071 0.4230 -0.3832 35810TIP3 H164004 4.440 1.563 0.752 -2.2332 -0.6362 -1.1885 35810TIP3 H264005 4.551 1.465 0.722 0.9625 2.1704 0.6711 35811TIP3 OH264006 6.427 8.515 5.027 -0.1882 0.1194 0.1096 35811TIP3 H164007 6.411 8.523 5.121 -1.0604 1.5878 -0.1270 35811TIP3 H264008 6.396 8.598 4.991 -0.0324 -0.4918 -1.4969 35812TIP3 OH264009 0.251 0.189 3.677 -0.0506 0.7636 -0.1953 35812TIP3 H164010 0.320 0.123 3.686 -1.2614 -1.1774 -3.3085 35812TIP3 H264011 0.298 0.272 3.667 2.0378 -0.6040 -3.2348 35813TIP3 OH264012 6.355 9.324 0.604 0.3327 0.5745 0.1693 35813TIP3 H164013 6.390 9.236 0.587 -0.2593 0.1429 1.1360 35813TIP3 H264014 6.322 9.320 0.693 -0.0887 1.6656 0.0747 35814TIP3 OH264015 2.082 0.491 4.392 0.1015 0.2698 0.1434 35814TIP3 H164016 2.031 0.543 4.454 0.0133 -0.8875 1.0668 35814TIP3 H264017 2.036 0.407 4.387 -0.3513 0.5729 -2.1052 35815TIP3 OH264018 2.031 8.034 2.389 -0.2292 0.0505 0.3369 35815TIP3 H164019 2.005 7.942 2.392 -0.6737 0.0969 -1.4633 35815TIP3 H264020 2.112 8.037 2.440 1.0367 -1.7712 -1.4102 35816TIP3 OH264021 3.735 1.160 4.268 -0.6161 0.0599 0.2600 35816TIP3 H164022 3.768 1.246 4.243 -1.6084 0.2595 -0.3967 35816TIP3 H264023 3.790 1.098 4.220 -0.2941 0.3452 0.2601 35817TIP3 OH264024 4.925 3.214 1.205 -0.4121 -0.1761 -0.1005 35817TIP3 H164025 4.861 3.242 1.140 -0.0046 1.3108 0.1129 35817TIP3 H264026 4.986 3.159 1.156 -1.7395 -1.5257 -0.3343 35818TIP3 OH264027 9.829 8.119 2.607 -0.0308 -0.6920 -0.5443 35818TIP3 H164028 9.735 8.141 2.611 0.6715 3.3800 -1.3258 35818TIP3 H264029 9.853 8.101 2.698 -1.3248 -0.4547 -0.1253 35819TIP3 OH264030 8.448 2.703 0.427 0.0610 -0.1481 0.2373 35819TIP3 H164031 8.426 2.614 0.454 1.2306 -0.3271 0.6280 35819TIP3 H264032 8.390 2.759 0.479 0.8685 -0.5789 1.6487 35820TIP3 OH264033 6.783 6.540 2.045 -0.5401 0.4229 -0.1154 35820TIP3 H164034 6.741 6.624 2.058 0.5469 0.8061 1.1568 35820TIP3 H264035 6.850 6.535 2.114 -0.3197 -1.3043 -0.3948 35821TIP3 OH264036 1.333 6.267 12.715 -0.4751 -0.1171 0.9982 35821TIP3 H164037 1.346 6.221 12.797 0.5363 0.0197 0.9165 35821TIP3 H264038 1.263 6.218 12.671 -1.3503 0.0766 2.1223 35822TIP3 OH264039 1.332 8.166 0.773 0.3278 0.3026 -0.4319 35822TIP3 H164040 1.312 8.101 0.707 -0.9747 0.4087 -0.1682 35822TIP3 H264041 1.419 8.141 0.806 -0.2090 -1.3900 -0.2157 35823TIP3 OH264042 8.931 6.487 0.843 0.3495 0.1864 -0.3373 35823TIP3 H164043 8.845 6.445 0.831 1.5629 -3.4598 2.0507 35823TIP3 H264044 8.911 6.570 0.886 -2.0283 0.1063 -1.1288 35824TIP3 OH264045 3.424 6.462 1.593 -0.2395 -0.2964 0.9287 35824TIP3 H164046 3.428 6.372 1.628 -1.3781 -1.6672 -2.1187 35824TIP3 H264047 3.509 6.475 1.552 -0.9195 -1.0276 -0.7969 35825TIP3 OH264048 6.523 5.466 9.351 0.6129 -0.3838 -0.3129 35825TIP3 H164049 6.527 5.493 9.259 0.9283 -2.8277 -1.0721 35825TIP3 H264050 6.434 5.434 9.363 0.6009 -0.1675 0.2271 35826TIP3 OH264051 3.286 6.546 3.474 -0.4204 -0.4635 0.3533 35826TIP3 H164052 3.205 6.598 3.472 -0.7483 -0.8187 2.2891 35826TIP3 H264053 3.343 6.587 3.409 -1.5894 0.7568 0.0580 35827TIP3 OH264054 2.647 7.448 10.788 -0.3233 0.1659 0.2687 35827TIP3 H164055 2.611 7.362 10.767 0.4865 -0.6759 2.1903 35827TIP3 H264056 2.740 7.441 10.768 -0.7412 1.7953 -3.0024 35828TIP3 OH264057 9.111 7.834 2.584 -0.3277 0.3687 0.1335 35828TIP3 H164058 9.190 7.877 2.615 2.6365 -3.9704 -0.4963 35828TIP3 H264059 9.071 7.797 2.662 1.0058 -1.3586 0.0502 35829TIP3 OH264060 4.981 10.604 4.000 -0.3474 0.2085 0.2175 35829TIP3 H164061 5.004 10.513 3.986 0.3258 0.2023 1.2261 35829TIP3 H264062 5.045 10.654 3.950 1.2788 0.1658 2.1270 35830TIP3 OH264063 7.823 6.123 1.749 0.0154 -0.0091 -0.1791 35830TIP3 H164064 7.854 6.212 1.734 -0.9254 0.2774 -0.4676 35830TIP3 H264065 7.756 6.131 1.816 -1.2342 -0.2528 -1.3411 35831TIP3 OH264066 2.101 11.005 0.911 0.5659 0.5284 -0.1689 35831TIP3 H164067 2.020 11.052 0.890 0.5468 1.6623 2.1371 35831TIP3 H264068 2.072 10.914 0.925 0.1484 0.3660 -1.8690 35832TIP3 OH264069 8.964 5.446 0.746 -0.1332 0.0554 -0.4215 35832TIP3 H164070 8.903 5.513 0.716 0.8720 1.7346 1.0623 35832TIP3 H264071 9.044 5.462 0.696 0.3192 0.4110 0.3998 35833TIP3 OH264072 5.417 8.107 0.320 -0.3948 0.0255 0.3130 35833TIP3 H164073 5.423 8.012 0.323 -1.1957 -0.2927 -3.2115 35833TIP3 H264074 5.323 8.125 0.323 -0.3332 0.5557 -0.5855 35834TIP3 OH264075 8.027 9.586 10.679 -0.0031 0.2966 -0.2292 35834TIP3 H164076 7.937 9.567 10.653 -0.5197 1.6455 0.4711 35834TIP3 H264077 8.062 9.502 10.706 -1.0765 -0.2364 -0.4319 35835TIP3 OH264078 8.388 4.687 1.338 0.1863 -0.4729 -0.0083 35835TIP3 H164079 8.382 4.768 1.288 0.2565 -0.9423 -0.7885 35835TIP3 H264080 8.297 4.659 1.349 0.0444 0.4870 1.5856 35836TIP3 OH264081 6.668 9.691 1.719 -0.1929 -0.2217 -0.4546 35836TIP3 H164082 6.727 9.718 1.649 -1.0847 -0.8772 -1.4968 35836TIP3 H264083 6.587 9.739 1.703 -0.0258 0.5333 0.8534 35837TIP3 OH264084 8.013 2.277 2.531 0.4296 0.2692 -0.1753 35837TIP3 H164085 8.021 2.184 2.550 -1.4577 -0.0966 -0.9336 35837TIP3 H264086 7.956 2.311 2.601 2.3019 1.2190 0.9762 35838TIP3 OH264087 5.944 1.166 4.473 -0.4259 -0.1962 -0.5718 35838TIP3 H164088 5.959 1.100 4.540 -1.4950 0.8895 0.7703 35838TIP3 H264089 5.919 1.245 4.521 -0.1118 0.9416 -2.1834 35839TIP3 OH264090 0.157 0.986 1.192 0.6368 0.3111 0.0357 35839TIP3 H164091 0.091 0.982 1.261 0.9083 -0.0627 0.2797 35839TIP3 H264092 0.120 0.934 1.121 0.2436 0.9116 -0.1986 35840TIP3 OH264093 9.626 11.556 11.630 -0.4248 -0.4456 0.0808 35840TIP3 H164094 9.711 11.581 11.593 -0.6532 -0.4179 -0.4325 35840TIP3 H264095 9.567 11.552 11.555 -1.3201 1.3132 0.6265 35841TIP3 OH264096 1.862 1.502 5.153 -0.3362 -0.2601 -0.2005 35841TIP3 H164097 1.868 1.596 5.166 -0.0219 -0.0502 -1.7179 35841TIP3 H264098 1.942 1.478 5.106 -0.1654 -1.3774 0.6034 35842TIP3 OH264099 11.458 9.239 4.710 -0.3352 -0.5156 0.3963 35842TIP3 H164100 11.524 9.229 4.778 0.7465 0.1878 -0.5147 35842TIP3 H264101 11.474 9.167 4.649 1.3723 1.0959 -1.2115 35843TIP3 OH264102 0.110 5.263 9.481 0.0048 0.2698 0.1253 35843TIP3 H164103 0.121 5.241 9.389 -0.0781 -0.4021 0.2739 35843TIP3 H264104 0.140 5.354 9.488 1.3912 -0.1364 -0.2893 35844TIP3 OH264105 9.522 11.331 3.747 0.5464 -0.6444 -0.0776 35844TIP3 H164106 9.581 11.279 3.692 1.7860 -1.0281 1.5304 35844TIP3 H264107 9.552 11.421 3.736 0.2172 -0.5967 -0.6717 35845TIP3 OH264108 1.151 9.140 2.356 -0.6524 0.3735 0.4383 35845TIP3 H164109 1.136 9.234 2.366 1.7520 0.8443 0.2435 35845TIP3 H264110 1.139 9.104 2.444 1.2317 1.3688 1.1611 35846TIP3 OH264111 3.118 8.509 1.819 -0.3246 0.0946 0.1426 35846TIP3 H164112 3.091 8.525 1.910 -0.1291 1.1528 0.0293 35846TIP3 H264113 3.204 8.468 1.826 -0.7003 -0.6646 0.4438 35847TIP3 OH264114 5.320 9.846 13.471 -0.4629 0.2174 -0.6450 35847TIP3 H164115 5.280 9.908 13.532 1.0329 -0.0667 0.6926 35847TIP3 H264116 5.306 9.886 13.385 -0.7573 1.7261 0.0550 35848TIP3 OH264117 2.264 8.558 0.045 -0.2783 0.1501 -0.2270 35848TIP3 H164118 2.215 8.589 0.121 -0.8264 -0.0919 -0.4742 35848TIP3 H264119 2.251 8.463 0.046 1.0072 -0.0402 0.2658 35849TIP3 OH264120 4.437 9.213 12.864 0.1012 -0.6019 0.2463 35849TIP3 H164121 4.380 9.144 12.897 -1.0513 -0.0091 -0.4567 35849TIP3 H264122 4.494 9.168 12.801 -1.3435 -0.7525 -0.9997 35850TIP3 OH264123 9.981 3.351 2.893 0.2589 -0.0283 -0.6492 35850TIP3 H164124 10.008 3.336 2.983 -0.2466 0.1530 -0.4628 35850TIP3 H264125 9.890 3.320 2.889 -0.1195 1.0313 -0.7834 35851TIP3 OH264126 10.576 9.322 1.035 -0.3531 -0.2786 -0.0715 35851TIP3 H164127 10.539 9.273 0.962 -1.9510 -0.5874 0.8982 35851TIP3 H264128 10.504 9.332 1.096 1.4509 -1.9810 2.5387 35852TIP3 OH264129 6.555 9.735 12.654 -0.5065 0.8297 0.3316 35852TIP3 H164130 6.481 9.681 12.680 -1.4996 2.0654 0.1829 35852TIP3 H264131 6.516 9.819 12.629 0.7112 0.8485 -1.8161 35853TIP3 OH264132 7.620 5.107 3.665 -0.7166 0.5516 0.3368 35853TIP3 H164133 7.698 5.120 3.720 -0.9703 0.3557 0.7540 35853TIP3 H264134 7.655 5.090 3.578 -0.2804 0.2745 0.5598 35854TIP3 OH264135 0.166 4.862 2.706 -0.5255 0.4566 -0.0668 35854TIP3 H164136 0.245 4.853 2.759 0.1448 -0.2944 -1.1600 35854TIP3 H264137 0.167 4.786 2.648 -2.1858 0.3035 0.0664 35855TIP3 OH264138 7.091 6.047 2.764 0.1450 -0.8500 -0.2811 35855TIP3 H164139 7.068 5.975 2.705 -0.1709 -1.8555 0.9941 35855TIP3 H264140 7.010 6.098 2.772 0.4052 -0.2543 -1.2894 35856TIP3 OH264141 4.367 0.831 9.169 0.0536 0.1569 0.4967 35856TIP3 H164142 4.272 0.829 9.180 0.2070 0.2494 2.1268 35856TIP3 H264143 4.399 0.877 9.247 1.4476 -0.0929 0.1001 35857TIP3 OH264144 10.920 9.062 2.183 -0.6666 -0.4597 0.3688 35857TIP3 H164145 10.902 8.970 2.164 0.0696 -0.2738 -1.4891 35857TIP3 H264146 10.839 9.108 2.160 -1.1820 -0.6600 1.7064 35858TIP3 OH264147 9.352 3.924 13.531 -0.0690 -0.0389 0.0336 35858TIP3 H164148 9.262 3.950 13.512 0.2055 1.7844 0.9597 35858TIP3 H264149 9.375 3.863 13.461 -1.5974 0.4633 -0.9575 35859TIP3 OH264150 5.475 5.230 4.892 -0.0056 -0.0091 0.2171 35859TIP3 H164151 5.461 5.324 4.877 -1.6512 -0.2236 0.2106 35859TIP3 H264152 5.564 5.224 4.924 0.3437 1.4965 -0.3851 35860TIP3 OH264153 0.122 0.613 3.398 -0.3885 0.3707 -0.0281 35860TIP3 H164154 0.188 0.573 3.456 -2.0592 -1.2471 0.8744 35860TIP3 H264155 0.038 0.581 3.431 -1.6772 2.3471 -1.1395 35861TIP3 OH264156 0.929 9.856 3.490 0.0414 0.3786 0.2678 35861TIP3 H164157 0.918 9.780 3.432 -1.7994 1.0736 -0.3862 35861TIP3 H264158 0.963 9.820 3.572 0.2286 -0.9895 -0.3945 35862TIP3 OH264159 5.600 9.552 13.108 0.5681 -0.2212 0.4134 35862TIP3 H164160 5.670 9.587 13.163 -1.2634 2.3718 1.2385 35862TIP3 H264161 5.593 9.460 13.133 0.5134 0.5949 3.8084 35863TIP3 OH264162 2.678 10.193 4.814 -0.3237 -0.4284 0.2528 35863TIP3 H164163 2.698 10.100 4.828 0.4551 -0.2467 0.3746 35863TIP3 H264164 2.723 10.239 4.885 -0.7841 0.0404 0.2509 35864TIP3 OH264165 11.382 4.197 1.103 0.3271 -0.4988 -0.9876 35864TIP3 H164166 11.292 4.191 1.072 0.6278 -1.7123 -1.7152 35864TIP3 H264167 11.378 4.249 1.183 -0.8896 0.2029 -1.4911 35865TIP3 OH264168 2.874 9.906 3.800 0.0310 0.2537 -0.4566 35865TIP3 H164169 2.804 9.924 3.863 -1.0072 -0.6899 -1.3011 35865TIP3 H264170 2.939 9.857 3.849 0.0502 1.0200 0.3064 35866TIP3 OH264171 6.392 10.094 3.461 -0.1774 0.0756 -0.5761 35866TIP3 H164172 6.437 10.030 3.515 -2.4660 0.3019 1.7782 35866TIP3 H264173 6.457 10.162 3.444 1.0139 -0.7169 0.6938 35867TIP3 OH264174 0.027 5.974 2.259 -0.5205 0.2099 -0.0110 35867TIP3 H164175 -0.068 5.964 2.265 -0.6729 1.5648 0.2650 35867TIP3 H264176 0.050 5.936 2.175 -1.4192 0.5237 -0.4123 35868TIP3 OH264177 1.231 10.555 1.383 -0.4870 0.1432 -0.3244 35868TIP3 H164178 1.184 10.634 1.409 -1.4535 -0.6914 0.5761 35868TIP3 H264179 1.194 10.531 1.298 -2.2403 -0.8720 0.6682 35869TIP3 OH264180 4.112 9.689 11.225 0.1259 -0.1070 -0.0277 35869TIP3 H164181 4.172 9.723 11.158 0.1524 2.4360 1.1776 35869TIP3 H264182 4.158 9.614 11.263 1.0456 -0.2488 -1.3588 35870TIP3 OH264183 3.487 7.964 0.497 -0.2072 -0.1404 0.1513 35870TIP3 H164184 3.536 7.953 0.415 0.0902 1.0124 0.1536 35870TIP3 H264185 3.552 7.953 0.566 -0.4614 -1.1264 0.2484 35871TIP3 OH264186 2.337 9.534 0.195 0.0591 -0.5035 0.4066 35871TIP3 H164187 2.362 9.583 0.274 0.1823 -1.1621 0.7790 35871TIP3 H264188 2.420 9.515 0.151 -0.0809 1.0264 -0.6056 35872TIP3 OH264189 5.219 11.282 1.198 -0.2588 -0.6278 -0.3688 35872TIP3 H164190 5.303 11.314 1.233 -0.8377 0.7748 -0.1938 35872TIP3 H264191 5.155 11.308 1.264 -1.2080 0.9662 -1.8344 35873TIP3 OH264192 5.826 2.950 3.399 -0.1808 0.8605 -0.1490 35873TIP3 H164193 5.903 2.988 3.440 -2.2899 3.4962 1.6596 35873TIP3 H264194 5.855 2.863 3.372 3.5509 1.9133 -0.1156 35874TIP3 OH264195 7.055 4.222 1.364 0.2494 0.0353 -0.5267 35874TIP3 H164196 7.018 4.171 1.292 1.4315 0.7713 -1.6910 35874TIP3 H264197 6.999 4.299 1.371 -1.0135 -0.9288 0.6594 35875TIP3 OH264198 2.658 5.104 2.615 -0.4204 0.3769 0.0169 35875TIP3 H164199 2.579 5.051 2.600 -0.5157 0.8944 -1.4572 35875TIP3 H264200 2.709 5.093 2.535 0.9832 0.1280 0.9182 35876TIP3 OH264201 0.681 8.983 0.446 0.2625 0.6671 0.6048 35876TIP3 H164202 0.686 8.983 0.350 0.1644 1.6088 0.5918 35876TIP3 H264203 0.592 8.955 0.466 0.4715 -0.1445 0.4460 35877TIP3 OH264204 8.016 6.355 4.172 0.0208 -0.3291 -0.8085 35877TIP3 H164205 8.078 6.282 4.171 -1.1766 -1.5480 -4.2814 35877TIP3 H264206 7.939 6.319 4.216 0.5263 0.0066 0.3908 35878TIP3 OH264207 2.677 11.223 1.488 -0.3902 0.2169 -0.7355 35878TIP3 H164208 2.772 11.235 1.486 -0.2032 0.5616 2.8826 35878TIP3 H264209 2.649 11.233 1.397 2.6534 3.3559 -1.5326 35879TIP3 OH264210 9.612 3.303 3.414 -0.2484 -0.1192 -0.0754 35879TIP3 H164211 9.607 3.336 3.503 3.9100 0.7537 0.0172 35879TIP3 H264212 9.584 3.376 3.359 2.4475 1.3902 0.4115 35880TIP3 OH264213 3.949 1.897 12.910 -0.0258 0.1540 -0.0642 35880TIP3 H164214 4.031 1.893 12.958 -0.9716 -0.1554 1.5900 35880TIP3 H264215 3.912 1.809 12.917 -1.2566 0.7018 0.6229 35881TIP3 OH264216 4.632 9.807 0.369 0.4412 -0.1216 -0.1901 35881TIP3 H164217 4.721 9.790 0.340 0.9813 -0.8035 1.7235 35881TIP3 H264218 4.612 9.895 0.337 2.2510 0.5319 0.3881 35882TIP3 OH264219 4.909 8.936 5.350 0.2012 -0.2283 0.6102 35882TIP3 H164220 4.836 8.904 5.296 -0.6677 -0.7220 2.0036 35882TIP3 H264221 4.987 8.903 5.306 -0.5173 -1.4639 0.1832 35883TIP3 OH264222 0.647 10.786 11.310 -0.5046 0.5553 0.0565 35883TIP3 H164223 0.682 10.819 11.227 0.4487 0.4368 0.3973 35883TIP3 H264224 0.720 10.738 11.349 -0.6047 1.5128 1.4648 35884TIP3 OH264225 10.665 7.638 2.390 -0.7060 -0.7437 -0.2184 35884TIP3 H164226 10.643 7.695 2.464 2.4775 -0.8143 0.9266 35884TIP3 H264227 10.700 7.559 2.430 -0.3087 -1.4115 -1.7994 35885TIP3 OH264228 7.079 4.709 4.214 -0.0439 0.0278 -0.4836 35885TIP3 H164229 7.086 4.730 4.307 -1.1102 0.6327 -0.5280 35885TIP3 H264230 7.162 4.666 4.193 1.4942 2.4807 0.0685 35886TIP3 OH264231 3.429 1.517 13.112 -0.0147 0.4669 -0.5903 35886TIP3 H164232 3.380 1.458 13.169 -1.2677 -0.0989 -2.1587 35886TIP3 H264233 3.426 1.475 13.026 0.3628 2.0693 -1.4274 35887TIP3 OH264234 4.927 5.163 12.649 0.2463 -0.2847 0.3382 35887TIP3 H164235 4.837 5.188 12.666 0.6403 2.2453 -0.9061 35887TIP3 H264236 4.921 5.082 12.598 -1.1713 -1.5146 2.2871 35888TIP3 OH264237 5.251 2.251 4.293 -0.1425 -0.0186 -0.0441 35888TIP3 H164238 5.221 2.201 4.218 0.1486 -1.9161 1.0435 35888TIP3 H264239 5.341 2.274 4.272 -0.6530 1.1433 -1.0669 35889TIP3 OH264240 9.061 2.561 4.366 0.7489 0.1171 -0.0727 35889TIP3 H164241 9.065 2.643 4.414 -0.7944 -0.4972 1.1962 35889TIP3 H264242 9.137 2.562 4.309 0.9468 2.2570 0.1821 35890TIP3 OH264243 4.123 4.108 2.457 0.1759 -0.4192 -0.0744 35890TIP3 H164244 4.167 4.029 2.488 -0.8219 -0.8168 0.3815 35890TIP3 H264245 4.097 4.153 2.537 -0.4655 -0.3257 -0.3298 35891TIP3 OH264246 0.126 5.386 12.697 0.3789 -0.5288 0.0959 35891TIP3 H164247 0.075 5.419 12.771 -1.2134 -1.1885 -0.6788 35891TIP3 H264248 0.181 5.317 12.734 -0.0381 -0.5098 0.7500 35892TIP3 OH264249 11.280 4.332 11.203 0.1540 -0.5571 -0.4640 35892TIP3 H164250 11.216 4.384 11.252 -0.0841 -0.7731 -0.5394 35892TIP3 H264251 11.231 4.255 11.175 0.3655 -0.5701 -0.8006 35893TIP3 OH264252 11.306 9.329 0.074 0.2257 -0.2697 1.1752 35893TIP3 H164253 11.288 9.422 0.084 -0.9412 -0.3256 -0.1299 35893TIP3 H264254 11.293 9.293 0.162 -1.5197 0.4720 1.2751 35894TIP3 OH264255 10.442 11.353 13.286 -0.6563 0.5743 0.2113 35894TIP3 H164256 10.499 11.355 13.362 1.2604 0.3628 -1.1548 35894TIP3 H264257 10.356 11.330 13.321 0.2851 -0.1030 2.2192 35895TIP3 OH264258 1.056 9.663 1.241 0.2488 -0.2645 -0.1396 35895TIP3 H164259 1.005 9.616 1.307 0.7626 0.2934 0.6750 35895TIP3 H264260 0.991 9.691 1.177 -0.5915 0.9136 1.1564 35896TIP3 OH264261 5.313 10.853 2.852 -0.1640 0.1235 0.2219 35896TIP3 H164262 5.398 10.818 2.825 -0.6658 -0.6059 -0.4695 35896TIP3 H264263 5.335 10.924 2.913 0.9246 -0.2837 0.3395 35897TIP3 OH264264 10.098 11.263 1.483 0.4844 0.0569 0.1623 35897TIP3 H164265 10.013 11.249 1.441 1.4983 0.8444 -2.3427 35897TIP3 H264266 10.153 11.193 1.449 0.8184 -0.6292 2.0034 35898TIP3 OH264267 7.574 0.784 13.526 0.2241 0.0663 0.5482 35898TIP3 H164268 7.516 0.734 13.469 2.4243 -3.4240 1.0409 35898TIP3 H264269 7.661 0.771 13.489 1.5593 -1.1681 3.7675 35899TIP3 OH264270 2.357 10.821 0.140 -0.3485 0.0144 0.7450 35899TIP3 H164271 2.415 10.746 0.151 0.0592 0.2034 -0.0108 35899TIP3 H264272 2.270 10.787 0.160 0.0822 -0.1236 2.4804 35900TIP3 OH264273 4.987 0.456 0.432 -0.0822 -0.2403 0.0793 35900TIP3 H164274 4.944 0.516 0.493 1.4395 0.4647 0.5242 35900TIP3 H264275 4.918 0.426 0.373 -1.3213 0.1382 1.2992 35901TIP3 OH264276 6.582 10.369 2.815 -0.0038 -0.5014 -0.4643 35901TIP3 H164277 6.642 10.410 2.753 0.2202 0.5946 0.4342 35901TIP3 H264278 6.626 10.289 2.843 -0.4702 -1.4573 -2.2985 35902TIP3 OH264279 7.713 2.313 4.860 -0.0958 -0.2130 -0.2186 35902TIP3 H164280 7.762 2.365 4.923 1.6607 0.9337 -2.4017 35902TIP3 H264281 7.673 2.244 4.913 0.6844 1.0679 2.2216 35903TIP3 OH264282 10.072 5.706 9.573 0.2555 0.2584 -0.1231 35903TIP3 H164283 9.983 5.683 9.600 0.4912 0.3461 0.7594 35903TIP3 H264284 10.060 5.756 9.492 -0.4437 -0.3568 -0.4131 35904TIP3 OH264285 11.434 1.148 4.389 -0.1179 0.1424 -0.2813 35904TIP3 H164286 11.493 1.213 4.427 -0.2946 -0.1532 0.5038 35904TIP3 H264287 11.428 1.080 4.455 -0.3912 -0.4054 -0.8641 35905TIP3 OH264288 0.184 1.489 0.204 -0.6568 0.1001 -0.6900 35905TIP3 H164289 0.112 1.435 0.235 1.4750 -1.1412 2.6405 35905TIP3 H264290 0.158 1.516 0.116 -2.9889 -4.2414 -1.6006 35906TIP3 OH264291 10.981 9.869 2.816 0.2079 0.3381 0.2518 35906TIP3 H164292 10.917 9.876 2.746 -0.9251 -2.3243 0.8862 35906TIP3 H264293 11.061 9.838 2.773 -0.2369 -0.4784 -0.0168 35907TIP3 OH264294 9.974 11.289 1.170 0.7741 -0.0240 -0.7456 35907TIP3 H164295 9.962 11.196 1.186 0.6767 0.0211 -0.5563 35907TIP3 H264296 10.068 11.300 1.162 0.7736 -0.1712 -0.9760 35908TIP3 OH264297 0.478 7.840 1.662 -0.1702 -0.6964 0.3042 35908TIP3 H164298 0.571 7.840 1.685 0.0095 0.3973 -0.3641 35908TIP3 H264299 0.444 7.921 1.700 -1.1911 -1.7551 1.7562 35909TIP3 OH264300 3.340 9.084 0.880 -0.2762 0.2590 -0.2351 35909TIP3 H164301 3.366 9.080 0.788 -0.7046 -0.4242 -0.3333 35909TIP3 H264302 3.422 9.098 0.928 0.1569 -0.8777 -0.6138 35910TIP3 OH264303 6.492 4.865 2.204 0.1285 0.2681 0.0636 35910TIP3 H164304 6.523 4.874 2.114 0.4769 0.3794 0.1947 35910TIP3 H264305 6.571 4.847 2.255 0.0791 1.2477 0.5062 35911TIP3 OH264306 4.184 10.182 12.960 -0.2765 0.3494 -0.1755 35911TIP3 H164307 4.212 10.150 13.046 -2.7529 0.8678 0.8972 35911TIP3 H264308 4.253 10.152 12.900 1.8416 0.4893 2.0359 35912TIP3 OH264309 7.812 3.485 12.558 0.1155 -0.4913 -0.0246 35912TIP3 H164310 7.743 3.433 12.601 -1.0840 0.8075 -0.2910 35912TIP3 H264311 7.862 3.522 12.630 -0.8692 0.3471 0.2610 35913TIP3 OH264312 5.895 7.730 3.601 -0.3133 -0.5123 -0.5298 35913TIP3 H164313 5.901 7.727 3.505 0.8929 0.1434 -0.5005 35913TIP3 H264314 5.939 7.811 3.625 -0.8751 -0.5210 0.5688 35914TIP3 OH264315 6.642 4.627 3.429 0.1468 -0.3386 -0.0422 35914TIP3 H164316 6.577 4.568 3.391 0.4253 0.3526 -1.6779 35914TIP3 H264317 6.726 4.590 3.403 0.3232 0.6980 -1.0069 35915TIP3 OH264318 6.092 10.464 4.429 -0.4355 0.2787 -0.5951 35915TIP3 H164319 6.085 10.379 4.472 0.8054 1.3821 2.0527 35915TIP3 H264320 6.002 10.497 4.426 -0.8718 -0.9088 -1.2813 35916TIP3 OH264321 1.654 0.074 13.470 0.4556 -0.5792 0.1966 35916TIP3 H164322 1.747 0.056 13.482 0.3168 -1.1121 0.5134 35916TIP3 H264323 1.615 0.057 13.556 0.0408 -0.5569 0.0149 35917TIP3 OH264324 3.417 6.711 0.482 -0.1762 0.3256 -0.5925 35917TIP3 H164325 3.420 6.687 0.390 2.7954 -1.3769 -0.1963 35917TIP3 H264326 3.365 6.642 0.524 -2.4970 1.7004 -1.0306 35918TIP3 OH264327 3.568 5.307 2.091 -0.0152 -0.1619 0.1447 35918TIP3 H164328 3.592 5.398 2.073 0.2754 -0.1595 0.5301 35918TIP3 H264329 3.650 5.266 2.120 0.1319 -0.8613 -1.1920 35919TIP3 OH264330 6.769 6.733 3.293 -0.2192 0.1166 -0.7667 35919TIP3 H164331 6.829 6.721 3.219 -0.5082 -0.6645 -0.8833 35919TIP3 H264332 6.684 6.752 3.253 0.0304 1.8032 -0.5985 35920TIP3 OH264333 6.836 8.094 12.993 -0.0483 0.5528 0.4978 35920TIP3 H164334 6.767 8.034 12.963 1.4459 -0.9545 -0.1162 35920TIP3 H264335 6.833 8.088 13.088 -1.1459 0.9861 0.5068 35921TIP3 OH264336 6.278 8.261 8.499 0.1480 0.3742 -0.1041 35921TIP3 H164337 6.311 8.246 8.588 -0.4096 -1.2153 -0.1436 35921TIP3 H264338 6.265 8.356 8.495 0.4788 0.5160 1.4039 35922TIP3 OH264339 1.133 2.851 4.020 0.3480 0.6631 0.2340 35922TIP3 H164340 1.050 2.828 3.980 0.6888 -1.2043 0.4800 35922TIP3 H264341 1.109 2.889 4.105 -0.3980 -3.9552 2.4400 35923TIP3 OH264342 3.239 9.760 11.406 -0.7117 0.4510 0.3884 35923TIP3 H164343 3.257 9.754 11.312 -1.4639 0.2349 0.2460 35923TIP3 H264344 3.201 9.848 11.417 -2.9206 -0.3909 0.0473 35924TIP3 OH264345 8.094 7.551 4.011 -0.4492 0.0792 -0.0787 35924TIP3 H164346 8.165 7.613 3.998 -1.1009 1.5083 2.4834 35924TIP3 H264347 8.102 7.525 4.103 -1.9612 -1.3878 -0.3175 35925TIP3 OH264348 5.646 7.308 13.128 0.0544 0.1053 -0.1547 35925TIP3 H164349 5.568 7.254 13.127 1.0121 -1.3275 -0.1140 35925TIP3 H264350 5.623 7.384 13.075 -2.4102 1.3070 2.3723 35926TIP3 OH264351 6.197 11.041 3.790 -0.0470 0.4030 0.1583 35926TIP3 H164352 6.286 11.019 3.765 -0.4390 -1.9457 0.5845 35926TIP3 H264353 6.202 11.131 3.822 2.2777 0.1143 0.7778 35927TIP3 OH264354 1.300 8.775 1.364 0.0362 -0.0975 0.7766 35927TIP3 H164355 1.285 8.688 1.327 -0.8717 0.2446 0.3174 35927TIP3 H264356 1.215 8.818 1.358 0.8639 1.4466 -0.6376 35928TIP3 OH264357 8.399 8.301 4.490 -0.0907 0.0517 0.0784 35928TIP3 H164358 8.456 8.228 4.516 -1.3049 -0.8111 0.4234 35928TIP3 H264359 8.396 8.358 4.567 -1.7256 -1.2502 1.0701 35929TIP3 OH264360 10.506 2.554 1.845 -0.1298 -0.7131 0.5454 35929TIP3 H164361 10.421 2.531 1.807 -0.0752 -0.8243 0.4925 35929TIP3 H264362 10.524 2.641 1.811 -1.4578 0.4571 2.6170 35930TIP3 OH264363 4.511 10.884 2.350 0.2677 0.2799 0.2167 35930TIP3 H164364 4.518 10.898 2.256 -0.7218 -0.9552 -0.0786 35930TIP3 H264365 4.421 10.852 2.362 0.3499 0.5154 1.5953 35931TIP3 OH264366 7.571 9.988 13.352 0.3273 -0.2075 0.1426 35931TIP3 H164367 7.626 9.949 13.421 -0.5005 -0.6470 0.5831 35931TIP3 H264368 7.591 10.081 13.356 1.0033 -0.3510 0.3258 35932TIP3 OH264369 0.237 8.397 10.177 0.8073 -0.4341 -0.5018 35932TIP3 H164370 0.201 8.362 10.094 -1.2398 -2.7674 1.1935 35932TIP3 H264371 0.306 8.335 10.200 2.0237 0.7485 -0.8603 35933TIP3 OH264372 2.420 11.181 2.288 -0.0502 -0.0254 0.8974 35933TIP3 H164373 2.401 11.096 2.248 -0.3450 -0.0526 1.0914 35933TIP3 H264374 2.335 11.211 2.322 -0.4070 1.3205 -0.9989 35934TIP3 OH264375 3.788 3.165 10.684 -0.3677 0.3784 0.7179 35934TIP3 H164376 3.879 3.183 10.660 -0.1625 -0.7913 0.5247 35934TIP3 H264377 3.737 3.201 10.611 -0.0878 1.2421 0.9359 35935TIP3 OH264378 11.474 0.042 3.388 0.9439 0.7724 -0.3906 35935TIP3 H164379 11.568 0.045 3.404 0.8540 -0.7679 0.6585 35935TIP3 H264380 11.438 -0.004 3.464 -0.5478 0.4975 -1.2156 35936TIP3 OH264381 6.491 11.632 4.346 -0.2177 -0.9103 0.3885 35936TIP3 H164382 6.521 11.686 4.273 -1.1047 1.0831 1.4384 35936TIP3 H264383 6.530 11.546 4.329 1.4043 0.0721 -1.2425 35937TIP3 OH264384 7.007 11.395 0.138 0.5800 -0.8044 0.6317 35937TIP3 H164385 7.064 11.462 0.100 1.1642 -0.0829 2.6197 35937TIP3 H264386 7.055 11.313 0.126 -0.2191 -0.9567 -1.9869 35938TIP3 OH264387 8.928 7.792 4.499 0.2954 -0.1899 0.2162 35938TIP3 H164388 8.841 7.826 4.475 0.8327 0.4519 -0.8918 35938TIP3 H264389 8.913 7.746 4.582 -1.5901 -2.2981 -1.1799 35939TIP3 OH264390 3.152 7.153 4.713 -0.5356 -0.1476 0.3305 35939TIP3 H164391 3.246 7.163 4.697 -0.9445 0.4657 -1.9710 35939TIP3 H264392 3.126 7.233 4.757 -0.3936 0.8438 -1.3124 35940TIP3 OH264393 2.370 0.662 10.513 0.1493 -0.0702 0.0881 35940TIP3 H164394 2.407 0.750 10.520 1.9489 -0.7970 0.2480 35940TIP3 H264395 2.362 0.647 10.419 -0.9143 0.5345 0.0643 35941TIP3 OH264396 7.885 3.787 1.615 0.1173 -1.0171 -0.4801 35941TIP3 H164397 7.867 3.758 1.525 0.4323 -2.8781 0.0187 35941TIP3 H264398 7.979 3.806 1.615 0.3344 -2.0712 -0.2763 35942TIP3 OH264399 10.502 3.564 1.748 0.1107 0.2770 0.2938 35942TIP3 H164400 10.583 3.540 1.702 -0.5756 -1.2216 -0.2336 35942TIP3 H264401 10.434 3.551 1.682 -0.8740 -1.6382 1.6084 35943TIP3 OH264402 6.321 10.196 0.194 -0.5394 -0.2530 0.1210 35943TIP3 H164403 6.362 10.282 0.196 -1.1527 0.0763 -0.5692 35943TIP3 H264404 6.242 10.206 0.247 -0.4388 -0.4836 0.3128 35944TIP3 OH264405 7.736 2.682 2.766 0.4654 0.1229 -1.0976 35944TIP3 H164406 7.766 2.763 2.807 -1.0275 0.4152 -0.5095 35944TIP3 H264407 7.810 2.653 2.712 2.2843 0.0753 1.2633 35945TIP3 OH264408 6.053 0.042 3.975 0.2342 0.3379 0.7253 35945TIP3 H164409 5.995 0.086 3.913 0.6100 1.1291 0.9158 35945TIP3 H264410 5.994 0.011 4.044 -0.1595 -0.3641 0.0907 35946TIP3 OH264411 2.509 10.591 0.253 0.0635 0.2443 -0.3697 35946TIP3 H164412 2.572 10.590 0.325 -0.3357 0.7673 -0.0098 35946TIP3 H264413 2.537 10.519 0.197 0.0841 -0.4889 0.5598 35947TIP3 OH264414 3.398 9.670 2.905 -0.9612 -1.2994 0.1423 35947TIP3 H164415 3.491 9.689 2.914 -0.3613 -3.6754 -0.1190 35947TIP3 H264416 3.395 9.575 2.889 -3.4260 -1.2831 0.1127 35948TIP3 OH264417 2.457 11.307 2.035 -0.0201 0.7600 0.4153 35948TIP3 H164418 2.467 11.357 2.115 -2.5146 -0.6610 1.7526 35948TIP3 H264419 2.492 11.220 2.056 -1.1806 0.2177 0.2152 35949TIP3 OH264420 9.615 8.672 9.409 0.2682 -0.6091 0.0165 35949TIP3 H164421 9.644 8.699 9.496 1.3397 -0.6934 -0.3078 35949TIP3 H264422 9.569 8.748 9.374 -0.6483 -0.7550 0.8524 35950TIP3 OH264423 3.577 0.155 0.937 0.3558 -0.1670 0.3336 35950TIP3 H164424 3.599 0.188 1.024 0.4318 -1.5090 0.8585 35950TIP3 H264425 3.491 0.192 0.917 1.3748 2.0951 -0.0935 35951TIP3 OH264426 8.854 4.939 3.876 0.3868 0.4240 -0.1066 35951TIP3 H164427 8.878 5.022 3.836 -1.5374 1.8683 1.5074 35951TIP3 H264428 8.869 4.952 3.970 0.7851 -1.3484 0.1099 35952TIP3 OH264429 3.158 8.715 3.853 0.5667 -0.2087 0.1577 35952TIP3 H164430 3.125 8.795 3.812 1.7329 -0.2844 -1.0144 35952TIP3 H264431 3.253 8.726 3.853 0.7433 -1.5784 0.0018 35953TIP3 OH264432 1.125 10.710 3.546 -0.1598 0.3519 0.2833 35953TIP3 H164433 1.116 10.773 3.617 2.9158 -0.0095 1.1660 35953TIP3 H264434 1.219 10.690 3.543 -0.3084 -0.5756 -3.1229 35954TIP3 OH264435 9.090 4.069 2.295 0.7143 0.3691 -0.5669 35954TIP3 H164436 9.164 4.063 2.355 1.2221 -1.8587 -1.3485 35954TIP3 H264437 9.120 4.128 2.226 1.2014 0.6343 -0.1334 35955TIP3 OH264438 10.913 0.609 2.146 0.0710 0.3867 -0.2673 35955TIP3 H164439 10.824 0.583 2.123 0.4505 1.2971 -3.1993 35955TIP3 H264440 10.906 0.644 2.235 -2.2702 -0.5181 -0.0319 35956TIP3 OH264441 11.105 0.723 2.386 0.3063 0.1691 0.4322 35956TIP3 H164442 11.111 0.762 2.299 -0.9016 2.2652 1.2000 35956TIP3 H264443 11.194 0.725 2.420 0.8394 -0.9374 -0.8439 35957TIP3 OH264444 0.259 11.441 2.858 0.0828 0.0202 -0.2167 35957TIP3 H164445 0.169 11.415 2.839 -1.2876 4.2686 -0.5689 35957TIP3 H264446 0.305 11.358 2.872 -3.0467 -2.5461 -3.2514 35958TIP3 OH264447 8.912 3.784 12.490 0.1011 0.3024 0.9689 35958TIP3 H164448 8.820 3.774 12.464 1.0693 -2.1622 -2.2180 35958TIP3 H264449 8.946 3.852 12.432 1.2671 -2.1650 -1.4705 35959TIP3 OH264450 10.690 1.651 2.092 -0.2504 0.0024 0.0578 35959TIP3 H164451 10.651 1.731 2.126 -0.9038 -0.0080 -0.6484 35959TIP3 H264452 10.763 1.680 2.037 0.6080 0.0313 1.1726 35960TIP3 OH264453 10.498 6.288 3.805 -0.4790 -0.3072 -0.5340 35960TIP3 H164454 10.416 6.308 3.850 -1.1068 -0.5323 -1.5395 35960TIP3 H264455 10.473 6.278 3.713 0.8335 0.5536 -1.0097 35961TIP3 OH264456 11.555 1.740 3.845 -0.3725 0.4433 0.2697 35961TIP3 H164457 11.490 1.681 3.883 -0.1175 0.2666 0.4397 35961TIP3 H264458 11.639 1.697 3.863 -0.1959 0.7656 0.2281 35962TIP3 OH264459 4.961 5.636 0.152 -0.2347 0.3904 0.0362 35962TIP3 H164460 4.940 5.723 0.186 -2.3776 -0.0480 -0.0299 35962TIP3 H264461 4.953 5.578 0.228 -0.9101 -0.0083 -0.3215 35963TIP3 OH264462 4.527 11.100 2.656 0.1599 -0.1815 -0.4569 35963TIP3 H164463 4.531 11.146 2.572 -2.4002 -0.1601 -0.6529 35963TIP3 H264464 4.516 11.169 2.721 0.4154 -0.2952 -0.2924 35964TIP3 OH264465 4.722 1.084 1.655 0.1525 0.1231 0.0834 35964TIP3 H164466 4.814 1.105 1.644 -0.1779 0.5815 -2.5486 35964TIP3 H264467 4.676 1.164 1.628 -0.9902 -0.9429 -1.3149 35965TIP3 OH264468 8.775 10.959 2.025 0.1935 0.0294 0.0364 35965TIP3 H164469 8.731 11.031 1.981 -0.1494 -0.5901 -0.6640 35965TIP3 H264470 8.760 10.974 2.118 1.0301 1.4278 -0.0244 35966TIP3 OH264471 9.680 0.486 11.925 0.1913 -0.1518 -0.0743 35966TIP3 H164472 9.753 0.424 11.919 -0.4449 -0.9461 0.2269 35966TIP3 H264473 9.618 0.455 11.859 -0.1027 0.2201 0.0254 35967TIP3 OH264474 1.899 9.530 5.040 0.4094 -0.5167 -0.4210 35967TIP3 H164475 1.937 9.608 4.999 1.5572 -0.9048 -0.1435 35967TIP3 H264476 1.807 9.551 5.052 0.0550 -0.2897 -2.9792 35968TIP3 OH264477 2.169 0.029 12.176 -0.5844 0.0050 0.0126 35968TIP3 H164478 2.205 -0.046 12.129 0.2811 1.3720 -1.6064 35968TIP3 H264479 2.179 0.103 12.116 -2.7317 1.1736 0.9819 35969TIP3 OH264480 9.669 6.907 1.452 -0.7129 0.4999 -0.4026 35969TIP3 H164481 9.636 6.873 1.535 -0.0159 -1.0968 -0.7430 35969TIP3 H264482 9.603 6.881 1.387 1.4037 -3.5625 -1.2471 35970TIP3 OH264483 11.489 0.341 13.340 0.0164 -0.4125 0.0697 35970TIP3 H164484 11.450 0.362 13.425 -2.5996 0.1356 -1.1811 35970TIP3 H264485 11.548 0.414 13.322 -2.2374 1.4230 -0.2089 35971TIP3 OH264486 3.215 0.170 3.689 0.3218 0.0972 -0.0526 35971TIP3 H164487 3.251 0.230 3.755 3.0189 1.3492 -2.4387 35971TIP3 H264488 3.200 0.089 3.737 2.0709 0.9594 2.1446 35972TIP3 OH264489 9.914 4.409 12.901 0.1811 0.0009 -0.2217 35972TIP3 H164490 9.895 4.502 12.902 -1.8587 -0.3544 1.4756 35972TIP3 H264491 9.836 4.368 12.863 0.4295 -1.0917 0.3812 35973TIP3 OH264492 2.141 10.771 12.862 -0.0823 -0.5468 -0.6412 35973TIP3 H164493 2.126 10.829 12.787 -0.0779 -1.1177 -1.0885 35973TIP3 H264494 2.101 10.688 12.837 1.5068 -1.3079 -0.7834 35974TIP3 OH264495 6.509 8.129 4.056 0.0577 -0.3783 -0.2545 35974TIP3 H164496 6.511 8.108 3.962 0.8343 -1.0752 -0.0991 35974TIP3 H264497 6.446 8.067 4.093 1.3260 -1.5780 -0.0097 35975TIP3 OH264498 3.549 3.110 2.719 -0.5026 0.6989 -0.0091 35975TIP3 H164499 3.545 3.177 2.787 -0.9457 1.0571 -0.3823 35975TIP3 H264500 3.571 3.030 2.767 -2.3356 0.6224 0.8222 35976TIP3 OH264501 7.275 8.829 2.219 0.2076 -0.0894 0.3502 35976TIP3 H164502 7.297 8.736 2.216 -0.9273 -0.3552 -0.0085 35976TIP3 H264503 7.180 8.831 2.227 0.2602 1.0397 0.7862 35977TIP3 OH264504 2.370 1.213 0.359 0.0500 0.3906 -0.3361 35977TIP3 H164505 2.372 1.122 0.328 -2.1792 0.4342 -0.8254 35977TIP3 H264506 2.366 1.206 0.454 -1.3938 -0.1330 -0.4015 35978TIP3 OH264507 3.865 4.037 4.978 -0.3762 0.2010 0.6338 35978TIP3 H164508 3.884 4.096 4.906 -0.3129 0.1326 0.5947 35978TIP3 H264509 3.823 4.092 5.044 -2.1578 -0.0878 -0.2045 35979TIP3 OH264510 2.742 8.419 13.236 -0.2772 0.7902 0.3203 35979TIP3 H164511 2.680 8.355 13.272 -1.9847 1.5821 -1.0638 35979TIP3 H264512 2.806 8.366 13.187 0.4323 -0.0709 2.1022 35980TIP3 OH264513 2.276 2.966 3.513 -0.3992 -0.3003 -0.0184 35980TIP3 H164514 2.192 3.002 3.486 -0.1434 0.1078 -0.2687 35980TIP3 H264515 2.291 3.004 3.600 -1.3560 -1.8326 0.8521 35981TIP3 OH264516 7.777 9.316 0.866 -0.1392 -0.0738 -0.2339 35981TIP3 H164517 7.760 9.385 0.931 2.5843 -1.5649 2.3225 35981TIP3 H264518 7.706 9.253 0.878 0.0350 -0.0608 0.9389 35982TIP3 OH264519 5.681 1.336 4.079 -0.0502 -0.4580 -0.5401 35982TIP3 H164520 5.613 1.390 4.040 0.6272 -0.8300 -2.3768 35982TIP3 H264521 5.660 1.332 4.172 -1.9235 0.2816 -0.9009 35983TIP3 OH264522 9.268 4.908 3.893 -0.1360 -0.2310 0.3083 35983TIP3 H164523 9.263 4.895 3.798 0.4781 -1.1385 0.3827 35983TIP3 H264524 9.252 4.821 3.929 -0.5142 0.1416 1.0484 35984TIP3 OH264525 4.925 5.194 13.160 -0.1049 0.1909 -0.6665 35984TIP3 H164526 4.873 5.114 13.161 1.0019 -0.5482 0.6074 35984TIP3 H264527 5.012 5.166 13.132 -0.2146 1.3222 -2.2709 35985TIP3 OH264528 10.250 10.933 9.638 0.2919 0.3371 0.1076 35985TIP3 H164529 10.283 10.931 9.728 -0.2681 0.6157 0.3221 35985TIP3 H264530 10.258 11.025 9.612 -2.3137 0.8920 0.9344 35986TIP3 OH264531 9.435 0.810 4.431 0.2872 0.0562 0.0468 35986TIP3 H164532 9.471 0.895 4.453 -2.4167 1.5023 -0.7097 35986TIP3 H264533 9.406 0.819 4.340 -0.3529 -1.5506 0.0525 35987TIP3 OH264534 1.607 8.605 2.398 -0.4304 -0.1087 -0.5497 35987TIP3 H164535 1.556 8.546 2.452 -0.7260 -0.3941 -1.1342 35987TIP3 H264536 1.690 8.559 2.384 0.0746 0.4204 0.5273 35988TIP3 OH264537 3.663 10.822 12.571 0.2151 0.1296 -0.2018 35988TIP3 H164538 3.584 10.814 12.624 0.9129 -2.5294 0.6142 35988TIP3 H264539 3.637 10.792 12.484 -0.4713 2.7140 -0.9717 35989TIP3 OH264540 9.080 4.882 1.448 -0.7422 0.1505 0.1642 35989TIP3 H164541 8.997 4.923 1.422 0.2438 0.7266 -2.3899 35989TIP3 H264542 9.117 4.851 1.365 1.2671 -0.7184 1.3445 35990TIP3 OH264543 11.247 10.847 2.078 -0.0506 -0.0279 -0.2999 35990TIP3 H164544 11.163 10.892 2.085 0.6771 1.6503 -1.5664 35990TIP3 H264545 11.230 10.758 2.110 -1.5051 1.1597 2.5347 35991TIP3 OH264546 8.437 10.963 2.041 0.1604 0.1126 -0.0039 35991TIP3 H164547 8.350 10.952 2.002 0.6684 0.5865 -1.3298 35991TIP3 H264548 8.454 10.880 2.085 -1.3681 0.3695 1.1540 35992TIP3 OH264549 6.682 2.580 11.948 -0.1564 0.0226 0.3409 35992TIP3 H164550 6.724 2.560 11.864 0.3674 1.4236 0.2462 35992TIP3 H264551 6.625 2.505 11.964 1.4679 -1.3938 -0.1236 35993TIP3 OH264552 2.064 3.428 13.455 0.4064 0.6364 -0.4164 35993TIP3 H164553 2.159 3.437 13.448 0.6931 -0.6766 1.2160 35993TIP3 H264554 2.051 3.347 13.504 -1.5191 1.8932 1.2987 35994TIP3 OH264555 2.905 1.441 2.910 -0.3369 -0.2846 -0.0521 35994TIP3 H164556 2.853 1.379 2.962 -3.1787 0.5054 -1.7094 35994TIP3 H264557 2.900 1.523 2.959 1.3604 -0.7044 0.9084 35995TIP3 OH264558 2.952 10.807 4.188 -0.3343 -0.1691 -0.7463 35995TIP3 H164559 2.989 10.722 4.166 -0.7549 -0.5429 -0.0187 35995TIP3 H264560 2.858 10.798 4.172 -0.3258 0.3047 -1.1032 35996TIP3 OH264561 1.316 1.645 13.332 -0.2008 0.5022 -0.7797 35996TIP3 H164562 1.323 1.739 13.351 0.7946 0.4287 -0.7110 35996TIP3 H264563 1.275 1.608 13.410 -2.3614 1.1185 -1.5641 35997TIP3 OH264564 7.135 2.817 3.968 -0.0640 0.0112 -0.5315 35997TIP3 H164565 7.133 2.888 3.904 -1.2083 1.1619 0.7323 35997TIP3 H264566 7.046 2.782 3.969 0.5819 -1.8485 -1.5009 35998TIP3 OH264567 11.145 6.082 2.874 -0.1516 0.6341 -0.7393 35998TIP3 H164568 11.160 6.046 2.961 -0.0291 2.5366 0.0649 35998TIP3 H264569 11.055 6.055 2.852 -1.7471 3.4287 1.7470 35999TIP3 OH264570 3.193 1.270 3.450 0.1299 0.1719 -0.1620 35999TIP3 H164571 3.202 1.365 3.459 -0.3128 0.1373 0.6246 35999TIP3 H264572 3.100 1.252 3.463 0.5250 -0.5974 1.8663 36000TIP3 OH264573 10.292 10.907 1.102 0.3366 0.3208 -0.1602 36000TIP3 H164574 10.356 10.937 1.167 -2.5096 0.1587 2.9363 36000TIP3 H264575 10.259 10.987 1.062 0.2711 0.6146 0.4755 36001TIP3 OH264576 1.066 3.144 0.394 -0.0289 -0.0344 -0.3774 36001TIP3 H164577 1.064 3.239 0.381 -0.5523 0.3271 1.8769 36001TIP3 H264578 0.974 3.117 0.388 -0.1596 -0.0133 1.1098 36002TIP3 OH264579 4.031 3.373 0.474 0.0519 -0.0491 -0.1980 36002TIP3 H164580 3.988 3.323 0.405 -0.0596 -0.6181 0.2772 36002TIP3 H264581 4.012 3.324 0.555 2.0682 -0.6628 -0.0431 36003TIP3 OH264582 4.237 10.986 10.255 0.5172 0.5022 -0.3221 36003TIP3 H164583 4.224 11.018 10.166 0.3255 -1.1061 -0.9110 36003TIP3 H264584 4.322 10.941 10.252 -0.8508 -2.2487 -0.5714 36004TIP3 OH264585 0.228 1.206 2.851 0.2812 0.5449 -0.8119 36004TIP3 H164586 0.173 1.185 2.927 1.4154 -3.6819 -0.8961 36004TIP3 H264587 0.304 1.249 2.887 -0.0697 0.3326 0.2091 36005TIP3 OH264588 1.990 8.730 0.905 0.0956 -0.6994 -0.7182 36005TIP3 H164589 2.015 8.805 0.960 -0.0886 -0.1711 -1.3518 36005TIP3 H264590 1.947 8.768 0.829 -0.3374 -1.4730 -0.8749 36006TIP3 OH264591 9.983 6.608 9.030 -0.6617 -0.2162 -0.8450 36006TIP3 H164592 9.903 6.555 9.029 -0.0064 -1.2244 -1.2215 36006TIP3 H264593 9.978 6.660 8.950 -0.8194 -0.4570 -0.9914 36007TIP3 OH264594 10.517 5.363 2.146 -0.2554 0.3231 -0.1227 36007TIP3 H164595 10.516 5.313 2.228 -0.3396 -0.7114 -0.7338 36007TIP3 H264596 10.477 5.447 2.168 0.4946 0.3866 1.0959 36008TIP3 OH264597 4.776 8.165 0.492 -0.1051 -0.3201 0.5034 36008TIP3 H164598 4.702 8.201 0.541 -0.3368 2.6212 -1.6878 36008TIP3 H264599 4.744 8.083 0.455 -1.5225 -0.1674 1.3354 36009TIP3 OH264600 9.762 2.767 9.399 0.0046 -0.0344 -0.1087 36009TIP3 H164601 9.735 2.677 9.417 1.4731 -0.5999 -0.6478 36009TIP3 H264602 9.808 2.794 9.479 -0.7973 0.4030 0.2177 36010TIP3 OH264603 1.591 0.638 12.722 -0.1380 -0.6990 0.3263 36010TIP3 H164604 1.573 0.726 12.688 -0.1565 -0.1202 1.7874 36010TIP3 H264605 1.654 0.601 12.659 1.2738 1.0260 0.6348 36011TIP3 OH264606 4.481 3.963 12.040 -0.0763 -0.8369 -0.5163 36011TIP3 H164607 4.538 3.935 11.969 0.8874 0.1450 -0.1653 36011TIP3 H264608 4.481 3.889 12.101 0.9777 -0.7849 -0.4393 36012TIP3 OH264609 1.470 11.150 9.670 0.3439 -0.3139 0.0096 36012TIP3 H164610 1.425 11.232 9.692 1.0212 0.2883 -0.7283 36012TIP3 H264611 1.435 11.085 9.731 -2.6665 -0.2683 -1.4802 36013TIP3 OH264612 11.411 6.955 12.578 0.4347 0.3790 0.5777 36013TIP3 H164613 11.336 6.895 12.569 -1.0044 1.8148 2.2705 36013TIP3 H264614 11.463 6.916 12.649 -0.2197 0.8161 1.3150 36014TIP3 OH264615 1.379 11.438 0.170 -0.0092 0.1581 -0.3959 36014TIP3 H164616 1.461 11.466 0.130 -0.3189 0.6364 -0.7023 36014TIP3 H264617 1.319 11.426 0.097 -0.5842 1.0594 -0.0826 36015TIP3 OH264618 3.532 1.119 3.801 -0.1764 -0.5316 0.1049 36015TIP3 H164619 3.615 1.163 3.783 -0.5354 0.8592 1.6008 36015TIP3 H264620 3.519 1.061 3.726 0.2882 1.9716 -2.0975 36016TIP3 OH264621 6.446 1.137 4.542 0.7007 0.5295 0.5982 36016TIP3 H164622 6.513 1.109 4.480 -1.1446 1.3498 -1.9138 36016TIP3 H264623 6.369 1.086 4.519 -0.8211 2.7943 0.3061 36017TIP3 OH264624 2.075 5.141 3.597 0.7291 -0.3021 -0.2404 36017TIP3 H164625 2.012 5.209 3.572 0.9463 0.6414 1.6044 36017TIP3 H264626 2.050 5.065 3.545 -1.0817 0.4640 -0.5766 36018TIP3 OH264627 2.486 8.076 1.090 0.2033 0.2164 0.4418 36018TIP3 H164628 2.547 8.150 1.090 -0.7029 1.0351 2.4133 36018TIP3 H264629 2.450 8.074 1.002 0.2706 2.1273 0.3369 36019TIP3 OH264630 1.268 3.721 1.487 -0.2960 0.4930 -0.4110 36019TIP3 H164631 1.202 3.788 1.468 -2.1169 -1.5149 -1.6214 36019TIP3 H264632 1.320 3.758 1.559 -2.4246 2.3744 0.2747 36020TIP3 OH264633 2.419 1.116 3.143 -0.5310 0.4908 -0.5371 36020TIP3 H164634 2.361 1.077 3.077 -2.4187 0.0443 1.2873 36020TIP3 H264635 2.390 1.207 3.149 -0.8202 0.3549 0.1477 36021TIP3 OH264636 1.293 2.357 4.840 0.2205 0.2628 -0.3742 36021TIP3 H164637 1.254 2.366 4.753 -0.7997 -1.1416 -0.1142 36021TIP3 H264638 1.365 2.295 4.828 0.4969 0.5742 -0.3320 36022TIP3 OH264639 11.144 9.770 3.041 -0.1572 -0.1895 -0.0539 36022TIP3 H164640 11.072 9.823 3.006 0.7395 1.7066 0.8509 36022TIP3 H264641 11.164 9.809 3.126 1.3180 -1.2543 0.1282 36023TIP3 OH264642 1.173 0.940 1.215 -0.9252 0.2094 -0.1624 36023TIP3 H164643 1.173 0.849 1.183 -1.4871 0.0164 0.3670 36023TIP3 H264644 1.254 0.977 1.181 -0.8546 -0.3930 -0.6718 36024TIP3 OH264645 9.166 11.574 12.199 0.1432 -0.0073 0.1280 36024TIP3 H164646 9.081 11.613 12.217 -0.0703 -0.3244 -0.1766 36024TIP3 H264647 9.179 11.589 12.105 0.0801 -0.6256 0.0183 36025TIP3 OH264648 2.219 6.511 3.330 -0.5097 0.2687 0.4875 36025TIP3 H164649 2.155 6.563 3.379 -0.9278 -0.8935 1.2338 36025TIP3 H264650 2.173 6.428 3.312 0.4231 -0.1748 0.0838 36026TIP3 OH264651 2.405 8.153 12.367 0.1304 0.1235 0.5356 36026TIP3 H164652 2.433 8.064 12.387 2.2393 0.3876 -0.9350 36026TIP3 H264653 2.478 8.208 12.394 0.5205 1.0013 -2.0689 36027TIP3 OH264654 1.441 0.801 11.109 0.4827 0.5746 -0.3607 36027TIP3 H164655 1.536 0.802 11.108 0.5414 0.0661 1.4147 36027TIP3 H264656 1.415 0.872 11.049 1.9323 0.1533 -1.5465 36028TIP3 OH264657 11.113 6.873 12.805 -0.3056 -0.1257 0.5628 36028TIP3 H164658 11.181 6.915 12.857 -0.9484 -0.9972 2.1985 36028TIP3 H264659 11.158 6.806 12.754 -0.0414 -1.7034 2.7289 36029TIP3 OH264660 3.109 10.863 5.270 0.0061 -0.1495 0.0282 36029TIP3 H164661 3.056 10.786 5.290 -0.8906 0.7934 1.4529 36029TIP3 H264662 3.046 10.931 5.245 0.6993 0.4370 -0.1834 36030TIP3 OH264663 0.246 3.755 13.297 -0.2204 0.1331 -0.7388 36030TIP3 H164664 0.317 3.737 13.359 0.4390 0.7602 -1.2999 36030TIP3 H264665 0.290 3.785 13.218 -1.1392 1.6460 -0.7165 36031TIP3 OH264666 9.685 10.372 2.875 -0.3575 -0.4558 -0.4267 36031TIP3 H164667 9.640 10.427 2.811 0.8165 0.9651 -0.1082 36031TIP3 H264668 9.642 10.392 2.958 0.3077 0.3235 -0.2486 36032TIP3 OH264669 0.742 9.947 13.079 -0.2870 -0.8622 -0.2209 36032TIP3 H164670 0.737 10.019 13.016 0.9326 -0.4386 0.1501 36032TIP3 H264671 0.718 9.985 13.163 -0.2416 -1.0269 -0.1314 36033TIP3 OH264672 9.545 9.720 2.197 -0.4101 0.0804 0.2710 36033TIP3 H164673 9.636 9.702 2.175 -0.5262 -0.8920 0.5062 36033TIP3 H264674 9.504 9.745 2.114 0.2246 1.2436 0.2978 36034TIP3 OH264675 5.980 8.985 9.997 0.3207 0.0740 0.1493 36034TIP3 H164676 6.003 9.057 10.057 -0.4596 0.2268 0.2810 36034TIP3 H264677 5.950 9.029 9.918 0.9803 -0.1274 -0.2188 36035TIP3 OH264678 2.214 7.354 0.802 -0.5000 0.2404 -0.0967 36035TIP3 H164679 2.200 7.278 0.746 -0.0861 -0.0257 0.1513 36035TIP3 H264680 2.167 7.425 0.759 0.5671 0.2634 -1.2903 36036TIP3 OH264681 11.251 0.733 4.868 -0.2398 -0.2961 0.1692 36036TIP3 H164682 11.276 0.799 4.802 -2.1878 -1.1515 -1.5141 36036TIP3 H264683 11.274 0.649 4.827 2.2969 -0.7797 2.3223 36037TIP3 OH264684 8.765 10.522 11.186 -0.0038 0.0540 -0.1295 36037TIP3 H164685 8.715 10.451 11.144 1.6473 -1.6370 0.6301 36037TIP3 H264686 8.810 10.480 11.258 -0.4125 2.2996 1.5381 36038TIP3 OH264687 6.636 10.609 4.501 -0.0675 0.3526 0.3763 36038TIP3 H164688 6.679 10.529 4.472 -0.4263 -0.0410 0.9180 36038TIP3 H264689 6.644 10.669 4.427 -1.2642 -0.7416 -0.6983 36039TIP3 OH264690 7.989 9.009 3.830 -0.4093 -0.3125 0.2582 36039TIP3 H164691 8.065 8.952 3.821 -0.9318 -1.3561 2.1107 36039TIP3 H264692 7.914 8.952 3.816 -0.9133 0.0648 1.2964 36040TIP3 OH264693 5.746 9.132 3.208 -0.3565 -0.6695 -0.3103 36040TIP3 H164694 5.733 9.212 3.158 2.8284 1.3254 1.6559 36040TIP3 H264695 5.696 9.145 3.289 1.9040 0.5231 1.0025 36041TIP3 OH264696 3.664 11.560 4.836 -0.0189 -0.1576 0.2806 36041TIP3 H164697 3.613 11.556 4.917 -0.4997 0.4470 0.0127 36041TIP3 H264698 3.755 11.571 4.866 -0.2743 0.7720 0.7297 36042TIP3 OH264699 8.990 6.467 4.548 0.2225 0.3337 -0.0625 36042TIP3 H164700 8.970 6.423 4.631 1.0156 -0.4525 -0.2680 36042TIP3 H264701 8.955 6.555 4.558 0.8356 0.4383 1.3399 36043TIP3 OH264702 9.708 10.926 5.104 -0.0239 -0.5118 0.3073 36043TIP3 H164703 9.647 10.992 5.069 -0.8578 -0.8229 1.1247 36043TIP3 H264704 9.738 10.879 5.026 1.6656 1.6664 -0.4606 36044TIP3 OH264705 4.360 9.067 1.410 -0.7829 0.1135 0.2534 36044TIP3 H164706 4.451 9.041 1.396 -0.6655 0.6164 0.0648 36044TIP3 H264707 4.354 9.156 1.374 -1.2699 0.2037 0.5428 36045TIP3 OH264708 5.311 9.194 4.442 0.3980 0.3781 -0.1569 36045TIP3 H164709 5.261 9.276 4.436 -1.8849 -0.8354 0.7898 36045TIP3 H264710 5.393 9.219 4.485 0.8012 2.5117 -1.9859 36046TIP3 OH264711 9.778 10.520 1.228 -0.6375 -0.2350 0.5985 36046TIP3 H164712 9.763 10.450 1.164 0.0805 -0.4151 0.6141 36046TIP3 H264713 9.693 10.532 1.271 -0.6189 -1.5649 1.0549 36047TIP3 OH264714 11.161 0.049 4.415 1.6498 -0.0390 0.3741 36047TIP3 H164715 11.254 0.065 4.435 1.6484 1.8204 -0.8840 36047TIP3 H264716 11.159 0.039 4.320 0.7260 -1.6381 0.5309 36048TIP3 OH264717 8.552 2.739 3.385 0.5441 -0.1761 0.5088 36048TIP3 H164718 8.574 2.810 3.446 1.2729 -0.3284 0.4294 36048TIP3 H264719 8.590 2.766 3.301 -0.2860 -0.0598 0.1627 36049TIP3 OH264720 2.081 9.459 3.933 -0.1427 -0.3004 0.1375 36049TIP3 H164721 2.068 9.512 3.854 -0.0134 1.2985 1.1351 36049TIP3 H264722 2.170 9.426 3.925 -0.1029 -0.0841 -0.3572 36050TIP3 OH264723 6.574 8.132 9.399 -0.1069 -0.0149 -0.1617 36050TIP3 H164724 6.486 8.135 9.361 -0.0133 -0.0455 -0.3836 36050TIP3 H264725 6.632 8.116 9.325 0.1109 0.2744 -0.0593 36051TIP3 OH264726 3.976 6.066 3.842 0.0691 0.3048 -0.2540 36051TIP3 H164727 4.044 6.128 3.814 -0.4615 -0.5411 -3.9278 36051TIP3 H264728 3.898 6.120 3.855 0.2906 0.7433 -0.6892 36052TIP3 OH264729 8.826 3.820 0.604 -0.2193 0.1701 -0.1773 36052TIP3 H164730 8.920 3.805 0.612 -0.1744 -0.2777 -1.3624 36052TIP3 H264731 8.805 3.793 0.515 -1.3833 0.7427 -0.0938 36053TIP3 OH264732 11.398 8.699 0.352 -0.1181 -0.0634 0.3863 36053TIP3 H164733 11.337 8.631 0.379 -1.2507 0.4222 -0.8220 36053TIP3 H264734 11.408 8.686 0.257 -0.4786 1.4902 0.0990 36054TIP3 OH264735 5.821 2.446 1.793 0.4784 -0.3826 0.6806 36054TIP3 H164736 5.732 2.419 1.771 0.1933 1.4388 -0.5716 36054TIP3 H264737 5.810 2.528 1.841 1.4349 -0.9310 1.8947 36055TIP3 OH264738 1.800 9.306 11.066 -0.3113 0.7522 0.4801 36055TIP3 H164739 1.738 9.235 11.081 1.2193 -0.5779 0.6774 36055TIP3 H264740 1.804 9.353 11.149 -1.2414 1.0341 0.3814 36056TIP3 OH264741 2.171 9.173 2.446 0.5275 -0.3368 0.4227 36056TIP3 H164742 2.221 9.249 2.474 1.1912 -0.0753 -1.3861 36056TIP3 H264743 2.115 9.205 2.375 0.6621 -1.4663 -0.2171 36057TIP3 OH264744 4.180 2.124 2.046 0.4190 -0.2292 0.0456 36057TIP3 H164745 4.262 2.099 2.003 0.6085 1.1864 -0.4815 36057TIP3 H264746 4.188 2.219 2.059 -1.4560 0.0660 -0.7253 36058TIP3 OH264747 1.527 2.422 4.017 0.6150 0.4805 1.0724 36058TIP3 H164748 1.578 2.502 4.030 0.2983 0.9007 -0.1584 36058TIP3 H264749 1.469 2.442 3.944 2.0305 -1.5432 -0.7602 36059TIP3 OH264750 0.808 2.544 3.386 -0.0311 0.3192 -0.0915 36059TIP3 H164751 0.888 2.539 3.438 0.4477 2.6803 -0.4716 36059TIP3 H264752 0.737 2.527 3.448 0.6757 -0.0356 0.6258 36060TIP3 OH264753 4.569 4.752 2.855 0.2840 0.1604 -0.4371 36060TIP3 H164754 4.517 4.826 2.888 -1.3873 -1.2121 0.1688 36060TIP3 H264755 4.559 4.684 2.922 0.6350 -1.0934 -1.6217 36061TIP3 OH264756 7.241 0.941 3.535 0.3915 -0.2608 -0.3983 36061TIP3 H164757 7.284 0.872 3.484 -1.3016 -0.7615 -1.2097 36061TIP3 H264758 7.220 0.899 3.618 2.6965 0.4107 0.6096 36062TIP3 OH264759 8.274 7.859 0.295 -0.3935 0.3635 -0.2312 36062TIP3 H164760 8.240 7.807 0.222 -0.9486 -0.2628 0.4561 36062TIP3 H264761 8.369 7.850 0.289 -0.3936 0.9161 -1.2975 36063TIP3 OH264762 11.365 4.953 3.830 -0.2096 -0.5533 -0.0286 36063TIP3 H164763 11.401 4.952 3.919 2.2409 1.7408 -0.8534 36063TIP3 H264764 11.410 4.881 3.785 1.1231 0.3774 -0.2391 36064TIP3 OH264765 10.750 1.580 4.037 -0.1092 -0.6055 -0.1742 36064TIP3 H164766 10.769 1.529 4.116 -2.1446 -0.0817 0.7191 36064TIP3 H264767 10.752 1.671 4.066 0.2893 -0.3311 -1.0226 36065TIP3 OH264768 10.618 11.147 4.354 -0.3497 -0.4560 -0.0540 36065TIP3 H164769 10.640 11.062 4.391 -0.7654 -0.2195 0.7483 36065TIP3 H264770 10.589 11.199 4.428 -0.2411 0.3447 -0.5604 36066TIP3 OH264771 2.979 5.776 0.416 0.4293 0.3358 0.0683 36066TIP3 H164772 3.015 5.864 0.411 1.1261 0.1165 0.9590 36066TIP3 H264773 3.054 5.721 0.440 -0.6167 0.0042 2.9646 36067TIP3 OH264774 4.162 11.492 10.146 -0.6899 -0.6916 -0.4205 36067TIP3 H164775 4.135 11.441 10.222 -0.1527 -1.3591 -0.6653 36067TIP3 H264776 4.254 11.514 10.163 -0.9835 0.4256 -0.2003 36068TIP3 OH264777 8.572 2.713 2.342 0.0779 -0.2499 0.1845 36068TIP3 H164778 8.497 2.761 2.377 1.1259 0.1351 2.0467 36068TIP3 H264779 8.627 2.781 2.301 1.3034 0.1758 2.3591 36069TIP3 OH264780 2.619 7.555 12.481 -0.6324 0.2051 -0.6205 36069TIP3 H164781 2.643 7.623 12.417 -0.6019 1.8405 1.0534 36069TIP3 H264782 2.593 7.480 12.427 0.9579 0.9436 -2.5327 36070TIP3 OH264783 6.456 11.221 2.402 -0.2049 -0.3262 0.2532 36070TIP3 H164784 6.450 11.314 2.381 1.0761 0.2889 2.3194 36070TIP3 H264785 6.543 11.195 2.370 -0.1099 -0.5273 0.6713 36071TIP3 OH264786 4.531 1.158 3.025 0.1914 -0.2848 -0.2935 36071TIP3 H164787 4.561 1.142 3.114 0.6813 -2.9985 -0.8627 36071TIP3 H264788 4.440 1.187 3.036 1.1553 2.5863 1.1584 36072TIP3 OH264789 1.910 3.763 13.239 0.2049 0.2434 -0.6632 36072TIP3 H164790 1.924 3.670 13.222 1.9866 0.0684 1.3420 36072TIP3 H264791 1.929 3.773 13.333 -1.6348 2.3356 -0.4229 36073TIP3 OH264792 0.299 4.327 13.018 -0.1950 0.3756 0.2620 36073TIP3 H164793 0.308 4.340 12.924 -1.1255 0.5598 0.1969 36073TIP3 H264794 0.210 4.355 13.038 -1.1177 -2.6084 0.6834 36074TIP3 OH264795 9.158 9.591 4.109 0.0369 -0.3052 -0.1650 36074TIP3 H164796 9.063 9.579 4.108 0.0734 -0.5951 -0.2429 36074TIP3 H264797 9.193 9.502 4.103 0.3134 -0.1915 -0.2437 36075TIP3 OH264798 0.810 1.943 12.485 -0.6460 0.3226 0.2809 36075TIP3 H164799 0.865 1.998 12.540 1.5903 0.5378 -2.0150 36075TIP3 H264800 0.826 1.854 12.518 -1.5961 0.6543 1.7576 36076TIP3 OH264801 1.774 9.075 3.811 0.3111 0.0399 -0.3042 36076TIP3 H164802 1.843 9.031 3.860 0.9691 -1.2882 -2.3001 36076TIP3 H264803 1.725 9.005 3.768 -1.0837 1.0665 -0.4897 36077TIP3 OH264804 2.752 7.671 2.580 -0.0357 -0.4169 0.1651 36077TIP3 H164805 2.837 7.630 2.565 0.3595 0.7252 -0.8459 36077TIP3 H264806 2.730 7.713 2.496 -1.3732 -0.2814 0.5545 36078TIP3 OH264807 1.636 3.501 4.560 -0.0920 -0.0707 -0.2541 36078TIP3 H164808 1.690 3.431 4.598 2.0792 1.3511 -0.5074 36078TIP3 H264809 1.683 3.581 4.583 -1.6459 1.1957 -1.3328 36079TIP3 OH264810 10.913 11.057 0.935 0.3713 -0.5248 0.1306 36079TIP3 H164811 10.971 11.102 0.996 -0.7828 1.0692 0.1137 36079TIP3 H264812 10.960 11.057 0.852 0.4206 0.6556 0.1416 36080TIP3 OH264813 4.993 8.402 9.898 -0.4375 -0.0246 -0.1052 36080TIP3 H164814 5.052 8.357 9.960 1.1093 0.9775 -0.8054 36080TIP3 H264815 4.951 8.330 9.851 1.4116 -0.8085 -0.6756 36081TIP3 OH264816 8.480 10.968 5.280 0.0509 0.4882 -0.3521 36081TIP3 H164817 8.407 10.963 5.218 0.6553 -2.5863 -0.9695 36081TIP3 H264818 8.501 11.061 5.284 -1.4408 1.0688 -3.0925 36082TIP3 OH264819 3.467 10.412 3.192 0.5115 -0.2678 -0.2173 36082TIP3 H164820 3.530 10.372 3.252 0.5033 -1.0648 -0.7261 36082TIP3 H264821 3.512 10.489 3.158 0.0942 0.8692 1.6618 36083TIP3 OH264822 8.430 9.416 3.982 0.5343 -0.0596 0.0906 36083TIP3 H164823 8.407 9.503 4.014 -0.2423 -0.6438 1.1889 36083TIP3 H264824 8.346 9.372 3.970 0.9257 -0.7099 -0.3093 36084TIP3 OH264825 0.416 0.619 4.875 -0.0744 -0.3649 0.7025 36084TIP3 H164826 0.368 0.571 4.808 0.9096 -0.5303 0.1064 36084TIP3 H264827 0.348 0.651 4.935 -0.9841 -0.0661 -0.4566 36085TIP3 OH264828 8.333 6.348 3.735 0.5064 0.5013 0.1055 36085TIP3 H164829 8.269 6.388 3.677 -1.3075 0.1529 1.7854 36085TIP3 H264830 8.389 6.420 3.763 0.0401 1.0477 -0.3511 36086TIP3 OH264831 1.674 7.598 0.061 0.1133 -0.1373 0.4430 36086TIP3 H164832 1.764 7.577 0.036 0.3623 -0.2293 1.3554 36086TIP3 H264833 1.639 7.515 0.095 -0.5284 -0.2557 -0.4795 36087TIP3 OH264834 2.635 4.482 0.838 0.0768 -0.2002 0.0277 36087TIP3 H164835 2.689 4.511 0.765 0.9492 0.6187 0.9551 36087TIP3 H264836 2.691 4.421 0.886 -0.0633 0.1467 0.6406 36088TIP3 OH264837 3.895 4.178 1.263 -0.1826 -0.1022 0.5443 36088TIP3 H164838 3.938 4.116 1.322 -0.5443 0.4701 1.4302 36088TIP3 H264839 3.843 4.233 1.321 0.6999 1.5039 -0.1383 36089TIP3 OH264840 10.948 8.740 4.087 0.0851 0.9518 -0.2640 36089TIP3 H164841 10.883 8.794 4.134 -2.2499 -1.8138 -0.0320 36089TIP3 H264842 10.920 8.744 3.996 0.1532 0.4608 -0.3038 36090TIP3 OH264843 3.428 4.316 1.090 -0.2134 -0.8432 -0.4542 36090TIP3 H164844 3.399 4.300 1.000 -1.2135 -0.0362 -0.3026 36090TIP3 H264845 3.523 4.317 1.085 -0.2424 -1.3540 -1.4004 36091TIP3 OH264846 11.062 3.471 3.266 0.0723 -0.1760 -0.4773 36091TIP3 H164847 10.978 3.428 3.286 -0.3826 1.2960 1.0441 36091TIP3 H264848 11.056 3.556 3.310 2.5790 -0.2386 0.1189 36092TIP3 OH264849 5.448 1.972 13.015 0.3460 0.3983 -0.0623 36092TIP3 H164850 5.520 2.029 12.990 1.3680 -0.3020 1.1398 36092TIP3 H264851 5.479 1.884 12.992 -0.4216 0.1422 -0.1479 36093TIP3 OH264852 0.752 1.079 4.929 0.4255 -0.6181 -0.2051 36093TIP3 H164853 0.809 1.043 4.998 0.4596 -1.6173 -0.7358 36093TIP3 H264854 0.707 1.003 4.893 1.3912 -0.3134 -2.1836 36094TIP3 OH264855 6.228 4.332 0.344 0.4884 0.2396 0.3059 36094TIP3 H164856 6.210 4.313 0.436 -0.9219 -0.8724 -0.1607 36094TIP3 H264857 6.143 4.325 0.301 1.2235 0.1311 -1.1924 36095TIP3 OH264858 5.269 8.231 1.238 -0.4494 -0.1275 -0.1831 36095TIP3 H164859 5.281 8.165 1.305 0.5974 -0.2625 -0.4869 36095TIP3 H264860 5.175 8.232 1.221 -0.6663 -0.4051 0.9531 36096TIP3 OH264861 11.594 10.989 1.162 -0.3870 -0.1739 -0.3347 36096TIP3 H164862 11.517 11.026 1.120 -1.5639 0.4342 2.1758 36096TIP3 H264863 11.560 10.927 1.226 1.2092 -0.0452 0.6918 36097TIP3 OH264864 2.842 8.221 4.095 -0.6025 -0.3828 -0.6002 36097TIP3 H164865 2.831 8.130 4.124 2.2334 -1.0409 -1.2582 36097TIP3 H264866 2.838 8.273 4.175 0.3223 -1.3989 0.1322 36098TIP3 OH264867 2.080 2.697 4.443 1.0224 -0.2413 0.3758 36098TIP3 H164868 2.064 2.789 4.420 0.4656 -0.1207 1.2090 36098TIP3 H264869 2.129 2.662 4.369 1.0951 0.6862 -0.0283 36099TIP3 OH264870 1.648 2.133 1.154 -0.2687 0.0704 0.1610 36099TIP3 H164871 1.692 2.165 1.233 -1.1772 0.7326 0.4164 36099TIP3 H264872 1.702 2.060 1.124 0.4667 0.2560 1.0027 36100TIP3 OH264873 1.296 3.159 4.584 -0.3468 0.5815 -0.2465 36100TIP3 H164874 1.257 3.155 4.671 0.3384 0.3365 0.0562 36100TIP3 H264875 1.221 3.166 4.524 -1.0505 -2.1863 0.1404 36101TIP3 OH264876 6.295 4.355 3.740 0.2108 0.3348 0.4892 36101TIP3 H164877 6.213 4.311 3.719 0.5132 0.6929 -1.7812 36101TIP3 H264878 6.357 4.320 3.676 1.4896 1.0335 1.3156 36102TIP3 OH264879 0.190 8.870 1.647 0.0144 0.5202 0.1240 36102TIP3 H164880 0.210 8.889 1.738 -0.7609 2.4564 -0.0493 36102TIP3 H264881 0.123 8.802 1.650 0.2089 0.3653 0.9864 36103TIP3 OH264882 10.637 7.970 10.512 -0.2889 -0.2929 0.3254 36103TIP3 H164883 10.595 7.977 10.598 0.2143 -0.1581 0.5666 36103TIP3 H264884 10.605 8.046 10.463 -0.4790 -0.2998 0.4393 36104TIP3 OH264885 1.421 6.341 11.031 0.3423 0.4712 -0.7744 36104TIP3 H164886 1.352 6.284 10.997 -0.8479 0.9848 0.6686 36104TIP3 H264887 1.435 6.311 11.120 0.0627 2.0753 -0.1617 36105TIP3 OH264888 5.888 7.387 1.131 -0.8339 0.2865 -0.4912 36105TIP3 H164889 5.911 7.301 1.094 -0.6180 0.6946 -1.3297 36105TIP3 H264890 5.807 7.411 1.086 0.3940 1.6228 -2.1324 36106TIP3 OH264891 2.915 2.832 0.006 -0.2919 0.2589 0.2082 36106TIP3 H164892 2.907 2.738 0.020 -1.3579 0.2624 -0.2785 36106TIP3 H264893 2.832 2.868 0.037 0.5451 1.1929 1.4861 36107TIP3 OH264894 10.124 0.245 3.481 0.2107 0.4815 0.1881 36107TIP3 H164895 10.149 0.321 3.534 -0.0716 0.2066 0.7290 36107TIP3 H264896 10.029 0.242 3.488 0.2879 -0.5317 1.0392 36108TIP3 OH264897 11.359 0.508 1.728 0.3982 0.3872 0.0693 36108TIP3 H164898 11.276 0.527 1.684 0.8248 2.0189 -0.1031 36108TIP3 H264899 11.335 0.449 1.800 -0.6718 -0.3747 -0.8814 36109TIP3 OH264900 4.576 2.124 11.929 0.7007 -0.4124 0.5615 36109TIP3 H164901 4.492 2.077 11.929 0.3453 0.0928 -1.6821 36109TIP3 H264902 4.569 2.185 12.003 -0.8776 -0.4571 0.4948 36110TIP3 OH264903 2.284 2.590 3.059 0.0001 -0.6738 0.3842 36110TIP3 H164904 2.208 2.604 3.003 0.5678 -0.4302 -0.3603 36110TIP3 H264905 2.312 2.678 3.084 1.9425 -0.4811 -2.0404 36111TIP3 OH264906 11.586 2.939 2.645 0.6441 0.3758 0.0940 36111TIP3 H164907 11.600 2.859 2.594 -0.5073 -0.1449 0.5659 36111TIP3 H264908 11.658 2.940 2.708 0.0531 -0.8868 0.8146 36112TIP3 OH264909 11.115 10.985 1.343 -0.3774 0.1794 -0.1062 36112TIP3 H164910 11.066 10.912 1.382 -2.5527 0.3048 -2.3497 36112TIP3 H264911 11.198 10.946 1.315 -0.7154 -0.9796 0.4525 36113TIP3 OH264912 4.216 3.425 3.130 0.0617 0.1823 0.0436 36113TIP3 H164913 4.166 3.359 3.177 -1.2397 0.7186 -0.5240 36113TIP3 H264914 4.307 3.400 3.142 -0.3909 -1.5409 0.0824 36114TIP3 OH264915 3.636 3.172 2.977 0.6332 -0.0111 0.2454 36114TIP3 H164916 3.703 3.222 2.930 -0.2087 -0.0849 -1.0897 36114TIP3 H264917 3.660 3.180 3.069 2.6469 -0.3078 -0.2276 36115TIP3 OH264918 2.535 0.013 1.856 0.2515 -0.0083 -0.7408 36115TIP3 H164919 2.612 -0.044 1.864 -0.8854 -1.5945 -0.5402 36115TIP3 H264920 2.538 0.068 1.934 0.6283 -0.7798 -0.1947 36116TIP3 OH264921 1.040 0.148 13.085 -0.6160 0.2928 0.4405 36116TIP3 H164922 0.990 0.223 13.117 -0.4055 0.2210 0.9569 36116TIP3 H264923 1.124 0.184 13.059 -1.1331 0.5137 -1.0191 36117TIP3 OH264924 0.695 9.432 11.741 -0.2169 0.6373 0.0300 36117TIP3 H164925 0.692 9.417 11.646 0.3488 -0.5571 0.1768 36117TIP3 H264926 0.783 9.465 11.758 0.6608 -1.6899 0.4202 36118TIP3 OH264927 1.600 1.407 5.026 0.5027 0.4217 -0.0219 36118TIP3 H164928 1.651 1.431 5.103 -1.2530 0.2925 1.2338 36118TIP3 H264929 1.660 1.356 4.972 0.8535 -2.5155 2.8676 36119TIP3 OH264930 3.240 3.221 11.190 -0.1412 -0.0127 1.0730 36119TIP3 H164931 3.303 3.242 11.121 1.0468 -1.0080 1.8205 36119TIP3 H264932 3.221 3.128 11.178 0.0555 -0.1882 2.0653 36120TIP3 OH264933 1.740 11.038 1.801 0.5935 -0.0789 0.9622 36120TIP3 H164934 1.729 10.965 1.861 1.1657 -0.2580 0.8551 36120TIP3 H264935 1.692 11.013 1.722 2.2313 -1.1432 0.2477 36121TIP3 OH264936 9.638 10.945 0.754 -0.3035 -0.5250 -0.3923 36121TIP3 H164937 9.717 10.926 0.804 -1.0391 0.3032 1.1505 36121TIP3 H264938 9.659 10.919 0.664 1.2951 -1.4057 0.2066 36122TIP3 OH264939 2.129 5.645 0.872 -0.2280 0.3068 -0.0941 36122TIP3 H164940 2.115 5.558 0.836 -0.2427 0.7204 -1.1242 36122TIP3 H264941 2.224 5.657 0.870 -0.1821 0.1218 0.5507 36123TIP3 OH264942 3.660 4.449 2.721 -0.1828 -0.5508 -0.5547 36123TIP3 H164943 3.691 4.373 2.771 -2.2565 -1.4616 -0.5411 36123TIP3 H264944 3.599 4.493 2.779 -1.1539 -0.5184 -1.5584 36124TIP3 OH264945 11.092 8.676 5.069 -0.4573 0.0659 -0.3746 36124TIP3 H164946 11.113 8.625 5.147 -3.4938 -0.1930 0.4180 36124TIP3 H264947 11.091 8.612 4.998 0.6631 -0.0137 -0.3297 36125TIP3 OH264948 3.167 0.129 3.088 0.1379 0.1989 0.1148 36125TIP3 H164949 3.243 0.079 3.118 -0.4068 -0.2926 0.6966 36125TIP3 H264950 3.175 0.213 3.134 0.1001 -0.0137 0.5190 36126TIP3 OH264951 1.955 5.270 2.024 0.2596 0.4100 0.4738 36126TIP3 H164952 1.961 5.231 1.937 -1.6410 -2.5945 1.5460 36126TIP3 H264953 2.043 5.303 2.042 1.6905 -2.2419 -1.1023 36127TIP3 OH264954 1.724 10.719 4.349 0.5457 -0.4272 -0.3327 36127TIP3 H164955 1.660 10.776 4.390 0.2058 -1.4724 0.6454 36127TIP3 H264956 1.718 10.740 4.256 -1.3961 -0.6480 -0.3003 36128TIP3 OH264957 6.794 8.356 12.981 -0.3269 -0.3145 -0.5818 36128TIP3 H164958 6.701 8.352 13.003 -0.4461 1.1307 -0.7509 36128TIP3 H264959 6.823 8.265 12.985 -1.3335 -0.6063 1.2146 36129TIP3 OH264960 2.076 2.598 2.887 0.3473 0.0681 -0.1685 36129TIP3 H164961 2.034 2.540 2.823 1.2740 -2.0967 1.0740 36129TIP3 H264962 2.013 2.603 2.959 0.8355 -0.4990 0.3007 36130TIP3 OH264963 2.647 2.524 2.139 -0.4380 -0.6221 0.3238 36130TIP3 H164964 2.732 2.518 2.096 0.1485 0.1958 1.3274 36130TIP3 H264965 2.591 2.568 2.075 0.6929 1.5190 0.6895 36131TIP3 OH264966 3.866 11.264 1.312 -0.5749 0.1196 -0.9267 36131TIP3 H164967 3.939 11.271 1.373 -0.7990 -2.2280 -0.2757 36131TIP3 H264968 3.904 11.227 1.233 -0.7771 0.4623 -1.1864 36132TIP3 OH264969 3.092 0.380 3.266 -0.7315 -0.1055 0.1979 36132TIP3 H164970 3.078 0.438 3.341 0.4967 0.4151 0.0606 36132TIP3 H264971 3.005 0.367 3.228 -1.6393 -1.5636 2.5371 36133TIP3 OH264972 1.389 0.591 4.107 -0.5590 -0.9207 -0.0659 36133TIP3 H164973 1.440 0.555 4.179 -0.9996 -1.9785 -0.2588 36133TIP3 H264974 1.387 0.521 4.042 -0.0868 0.0470 -1.1558 36134TIP3 OH264975 8.473 9.712 2.247 -0.5976 -0.1423 0.2162 36134TIP3 H164976 8.386 9.752 2.240 -0.2233 1.4311 3.1915 36134TIP3 H264977 8.514 9.731 2.162 -3.0254 -0.7796 -1.2071 36135TIP3 OH264978 1.162 10.072 3.578 -0.9669 -0.3527 -0.1059 36135TIP3 H164979 1.081 10.070 3.527 0.5957 -0.9356 -2.7506 36135TIP3 H264980 1.174 9.982 3.607 -1.9227 0.0034 1.5509 36136TIP3 OH264981 10.214 3.920 4.610 -0.4145 -0.2070 -0.4033 36136TIP3 H164982 10.285 3.896 4.669 -0.6648 0.8978 0.3691 36136TIP3 H264983 10.141 3.865 4.636 -0.0955 -0.7712 -0.6731 36137TIP3 OH264984 1.362 6.773 3.825 0.1829 0.5818 -0.3700 36137TIP3 H164985 1.338 6.848 3.880 1.0230 2.0698 -1.9106 36137TIP3 H264986 1.436 6.733 3.870 0.2459 1.1885 0.0757 36138TIP3 OH264987 5.737 2.965 1.497 0.1021 -0.5639 0.5840 36138TIP3 H164988 5.790 2.943 1.573 -2.0510 -2.3721 1.7063 36138TIP3 H264989 5.655 2.998 1.534 -1.7583 -3.2621 -0.7232 36139TIP3 OH264990 2.171 9.827 13.326 0.2614 0.4976 0.0208 36139TIP3 H164991 2.121 9.892 13.277 -0.7732 0.4685 0.9996 36139TIP3 H264992 2.111 9.796 13.394 1.3877 -0.0359 0.8124 36140TIP3 OH264993 10.572 1.106 11.892 0.3595 0.4355 0.7304 36140TIP3 H164994 10.619 1.157 11.958 0.2311 1.7753 -0.1734 36140TIP3 H264995 10.605 1.139 11.808 -0.4724 -0.2575 0.1114 36141TIP3 OH264996 10.980 1.998 1.013 0.6263 0.3651 0.2236 36141TIP3 H164997 10.941 2.085 1.005 1.5342 1.1238 3.0001 36141TIP3 H264998 10.933 1.957 1.086 2.1088 -0.3692 0.7987 36142TIP3 OH264999 0.054 2.342 13.200 -0.0924 0.3256 -0.3943 36142TIP3 H165000 0.106 2.405 13.249 -1.8786 1.3468 0.2616 36142TIP3 H265001 -0.027 2.332 13.251 -0.3726 -1.5596 -1.1238 36143TIP3 OH265002 10.272 7.968 1.658 0.1140 -0.1147 -0.2101 36143TIP3 H165003 10.328 7.935 1.728 1.0476 1.5982 -0.0938 36143TIP3 H265004 10.211 8.028 1.703 -0.7721 -0.7361 -0.5627 36144TIP3 OH265005 1.074 4.348 2.524 -0.2834 -0.2922 0.0878 36144TIP3 H165006 1.012 4.302 2.581 -2.1813 -0.0569 -1.6576 36144TIP3 H265007 1.124 4.278 2.482 -0.4897 -0.5811 0.3153 36145TIP3 OH265008 1.824 4.321 4.988 0.4340 0.1561 -0.0496 36145TIP3 H165009 1.864 4.318 5.075 1.2864 -0.2554 -0.4350 36145TIP3 H265010 1.802 4.230 4.969 1.4798 0.0392 -0.7950 36146TIP3 OH265011 0.159 8.060 2.065 0.2407 0.2291 -0.3675 36146TIP3 H165012 0.243 8.069 2.110 0.9804 0.8147 -1.7993 36146TIP3 H265013 0.125 8.149 2.060 0.3484 0.2280 -1.2765 36147TIP3 OH265014 1.124 8.739 9.391 0.1519 -0.0848 0.1416 36147TIP3 H165015 1.188 8.697 9.448 1.4429 0.8484 -0.5550 36147TIP3 H265016 1.161 8.730 9.303 -0.3519 1.0210 -0.2062 36148TIP3 OH265017 3.907 8.653 11.776 0.0646 0.6540 -0.0801 36148TIP3 H165018 3.986 8.637 11.724 0.2882 -1.1519 0.7493 36148TIP3 H265019 3.858 8.571 11.771 -1.6505 1.6557 -0.3503 36149TIP3 OH265020 2.079 2.269 3.009 -0.2614 -0.0645 -0.0965 36149TIP3 H165021 1.985 2.282 3.024 -0.2466 -0.1418 0.0653 36149TIP3 H265022 2.118 2.276 3.095 -0.2137 -0.8304 -0.0470 36150TIP3 OH265023 10.290 2.429 13.279 -0.1733 -0.4344 -0.2001 36150TIP3 H165024 10.373 2.389 13.253 0.1101 1.5674 -2.7545 36150TIP3 H265025 10.242 2.440 13.197 -1.1589 2.2738 0.6554 36151TIP3 OH265026 4.198 8.884 3.308 0.1260 0.1653 0.1419 36151TIP3 H165027 4.146 8.883 3.228 1.0713 1.2653 -0.5269 36151TIP3 H265028 4.288 8.895 3.278 0.5665 0.0393 1.3392 36152TIP3 OH265029 10.555 3.452 0.997 -0.1029 0.0219 0.0007 36152TIP3 H165030 10.600 3.537 0.998 1.3872 -0.7476 1.2727 36152TIP3 H265031 10.484 3.462 1.060 -0.1886 0.4430 -0.1547 36153TIP3 OH265032 7.043 7.650 3.328 -0.2409 0.1023 0.4928 36153TIP3 H165033 7.020 7.714 3.261 -1.7914 -0.5914 0.3288 36153TIP3 H265034 6.963 7.639 3.380 0.6093 -0.1719 1.7990 36154TIP3 OH265035 3.850 8.586 11.401 -0.0025 -0.2096 -0.4447 36154TIP3 H165036 3.839 8.631 11.317 0.4067 1.1291 0.1857 36154TIP3 H265037 3.857 8.657 11.465 0.0059 -1.2027 0.6831 36155TIP3 OH265038 3.615 1.971 4.638 0.0352 0.3431 -0.0596 36155TIP3 H165039 3.684 1.979 4.705 -1.8956 1.2739 1.9472 36155TIP3 H265040 3.579 1.883 4.652 1.0918 -0.3591 -1.4749 36156TIP3 OH265041 3.407 9.764 1.296 0.1632 0.1065 0.0887 36156TIP3 H165042 3.355 9.733 1.222 -0.7374 0.7690 0.4185 36156TIP3 H265043 3.487 9.712 1.293 0.1798 0.1770 -1.3958 36157TIP3 OH265044 3.778 8.586 4.306 0.3946 -0.3157 0.5566 36157TIP3 H165045 3.753 8.605 4.215 1.4741 -1.3858 0.0111 36157TIP3 H265046 3.726 8.647 4.358 -0.3280 0.2485 -0.7710 36158TIP3 OH265047 2.663 0.522 5.093 0.1928 -0.2357 -0.4711 36158TIP3 H165048 2.626 0.594 5.041 0.4902 1.3102 1.3327 36158TIP3 H265049 2.615 0.445 5.065 -1.6776 1.0332 -0.9668 36159TIP3 OH265050 3.370 3.252 3.223 0.7236 -0.0694 -0.2011 36159TIP3 H165051 3.421 3.225 3.299 1.3325 -3.2238 -1.5693 36159TIP3 H265052 3.283 3.215 3.239 -0.0526 1.8471 0.2722 36160TIP3 OH265053 10.502 2.403 3.446 -0.0054 -0.2805 0.3340 36160TIP3 H165054 10.488 2.466 3.375 3.6521 0.2127 -0.1049 36160TIP3 H265055 10.497 2.318 3.404 0.3731 -0.0552 -0.1769 36161TIP3 OH265056 0.898 8.634 2.069 -0.0695 -0.7063 0.1853 36161TIP3 H165057 0.979 8.676 2.042 0.3212 -2.2661 -1.2768 36161TIP3 H265058 0.918 8.597 2.156 0.0112 0.8624 0.8609 36162TIP3 OH265059 8.530 8.718 13.156 0.6827 0.2117 -0.3999 36162TIP3 H165060 8.610 8.742 13.109 1.5941 0.8115 1.3637 36162TIP3 H265061 8.560 8.693 13.243 -0.8732 -1.5613 -0.2946 36163TIP3 OH265062 5.175 2.051 10.285 0.0616 -0.3311 0.8618 36163TIP3 H165063 5.201 2.018 10.199 0.2552 0.7208 0.5122 36163TIP3 H265064 5.247 2.023 10.343 0.0359 -0.8529 0.6514 36164TIP3 OH265065 3.299 9.478 3.800 -0.1063 0.2655 0.6611 36164TIP3 H165066 3.383 9.432 3.812 0.3235 0.8257 -0.0939 36164TIP3 H265067 3.309 9.559 3.851 -0.0444 0.4951 0.2900 36165TIP3 OH265068 7.521 7.708 1.823 0.1497 -0.5588 0.1883 36165TIP3 H165069 7.478 7.643 1.878 0.2639 -0.5159 0.3308 36165TIP3 H265070 7.546 7.660 1.744 -0.9385 -0.3798 -0.2849 36166TIP3 OH265071 3.277 10.368 5.124 0.0008 0.1488 -0.0576 36166TIP3 H165072 3.339 10.317 5.072 0.7804 0.7951 0.2224 36166TIP3 H265073 3.287 10.336 5.213 0.4154 0.6952 0.1005 36167TIP3 OH265074 5.011 5.636 3.780 -0.0355 0.5419 -0.4359 36167TIP3 H165075 5.075 5.564 3.774 2.0463 1.9449 2.5864 36167TIP3 H265076 4.934 5.596 3.821 -0.4694 -0.7440 -2.3584 36168TIP3 OH265077 6.753 7.323 1.267 0.2080 0.1273 0.2881 36168TIP3 H165078 6.667 7.359 1.247 0.9154 1.5950 -0.3190 36168TIP3 H265079 6.809 7.400 1.279 2.1126 -0.6485 -2.4170 36169TIP3 OH265080 9.786 1.800 0.962 0.2331 -0.0495 0.1958 36169TIP3 H165081 9.842 1.874 0.984 0.7274 -0.5104 0.5203 36169TIP3 H265082 9.711 1.839 0.917 0.7867 0.5810 -0.2023 36170TIP3 OH265083 1.357 0.332 3.182 0.0265 0.1458 -0.2423 36170TIP3 H165084 1.366 0.401 3.117 -2.1787 -0.2180 -1.0442 36170TIP3 H265085 1.410 0.260 3.148 0.7858 0.7646 -0.3917 36171TIP3 OH265086 4.512 4.286 12.441 0.0396 -0.9245 0.1278 36171TIP3 H165087 4.535 4.333 12.361 -0.7539 -0.5084 0.1392 36171TIP3 H265088 4.419 4.303 12.454 0.1465 -1.0209 1.1201 36172TIP3 OH265089 10.685 4.074 13.255 0.0968 -0.4590 0.3226 36172TIP3 H165090 10.675 4.168 13.242 1.4681 -0.1054 1.5441 36172TIP3 H265091 10.613 4.035 13.206 -1.3213 1.2972 0.9071 36173TIP3 OH265092 5.491 1.570 4.382 0.0706 0.2979 -0.1617 36173TIP3 H165093 5.586 1.583 4.384 0.1864 -0.5420 -0.0514 36173TIP3 H265094 5.476 1.494 4.437 -0.3676 -1.3821 -2.4620 36174TIP3 OH265095 6.075 5.773 1.312 -0.1152 0.2816 -0.5515 36174TIP3 H165096 6.055 5.834 1.382 0.7108 -0.0899 0.0240 36174TIP3 H265097 6.003 5.783 1.250 -1.2289 0.1124 0.6745 36175TIP3 OH265098 5.000 2.214 13.464 -0.1065 0.1335 0.0182 36175TIP3 H165099 5.086 2.193 13.502 0.4420 -0.0076 -1.2676 36175TIP3 H265100 4.990 2.154 13.391 -1.1364 0.4221 -0.0980 36176TIP3 OH265101 7.244 10.496 2.012 0.6635 0.2642 -0.0346 36176TIP3 H165102 7.219 10.570 2.067 2.9266 -0.1790 1.7317 36176TIP3 H265103 7.180 10.496 1.941 -2.6926 0.6666 2.7462 36177TIP3 OH265104 1.942 11.639 12.002 0.5378 -0.8556 0.0319 36177TIP3 H165105 2.037 11.635 11.992 0.5754 -0.8832 0.3803 36177TIP3 H265106 1.913 11.547 11.994 0.2737 -0.6274 -2.4576 36178TIP3 OH265107 9.244 2.570 10.645 0.9009 0.4716 0.4828 36178TIP3 H165108 9.189 2.546 10.571 1.5452 1.0485 -0.2003 36178TIP3 H265109 9.186 2.564 10.721 0.6050 -1.5527 0.1383 36179TIP3 OH265110 5.105 5.089 2.274 -0.0459 -0.9901 -0.1930 36179TIP3 H165111 5.199 5.080 2.288 0.5423 1.3455 -1.9886 36179TIP3 H265112 5.083 5.173 2.314 -0.7543 -0.1773 -2.1629 36180TIP3 OH265113 1.107 1.071 4.115 0.4866 -0.1108 -0.0774 36180TIP3 H165114 1.093 1.022 4.034 -1.3938 1.1229 -0.5483 36180TIP3 H265115 1.060 1.021 4.181 -0.7834 0.5834 -0.4151 36181TIP3 OH265116 6.126 2.999 1.732 0.1817 -0.1726 0.1165 36181TIP3 H165117 6.207 2.949 1.724 -0.1536 -1.9845 4.9647 36181TIP3 H265118 6.057 2.933 1.731 -0.5355 0.3882 3.3812 36182TIP3 OH265119 6.104 8.419 3.477 0.3780 0.2742 -0.3457 36182TIP3 H165120 6.115 8.462 3.562 -1.0409 -4.4777 2.6632 36182TIP3 H265121 6.012 8.435 3.455 0.1628 -0.1556 0.1891 36183TIP3 OH265122 4.447 3.034 3.297 -0.7004 0.2446 -0.2121 36183TIP3 H165123 4.509 2.965 3.320 -0.1580 -0.2727 -2.8927 36183TIP3 H265124 4.361 2.992 3.299 -0.5727 -0.0039 0.0403 36184TIP3 OH265125 1.717 2.431 12.860 0.1056 0.9188 -0.2188 36184TIP3 H165126 1.723 2.507 12.919 1.8841 1.2006 -0.6903 36184TIP3 H265127 1.808 2.410 12.840 -0.3911 -0.8628 -0.7432 36185TIP3 OH265128 11.524 0.498 3.497 -0.4209 -0.2473 -0.0858 36185TIP3 H165129 11.565 0.452 3.570 1.5928 -0.4701 -1.2919 36185TIP3 H265130 11.439 0.526 3.531 0.6015 -0.0042 2.4601 36186TIP3 OH265131 4.229 5.501 2.793 0.6441 -0.1633 0.3092 36186TIP3 H165132 4.143 5.497 2.752 -0.1299 0.5108 1.7865 36186TIP3 H265133 4.290 5.510 2.720 -0.6770 1.0508 -0.6993 36187TIP3 OH265134 3.364 2.782 4.959 0.0094 -0.1561 0.1211 36187TIP3 H165135 3.286 2.777 5.014 0.1399 -1.9517 0.1838 36187TIP3 H265136 3.390 2.874 4.964 1.1309 -0.4575 4.6867 36188TIP3 OH265137 4.156 7.893 2.142 0.4021 -0.6937 0.3155 36188TIP3 H165138 4.164 7.837 2.219 3.3288 -0.2573 0.4371 36188TIP3 H265139 4.132 7.979 2.177 0.2082 -0.8442 0.5565 36189TIP3 OH265140 4.633 9.282 3.117 -0.5652 0.1002 0.5263 36189TIP3 H165141 4.636 9.314 3.027 0.0297 0.5116 0.6840 36189TIP3 H265142 4.624 9.361 3.170 2.4581 0.2555 1.0132 36190TIP3 OH265143 3.451 6.382 3.655 0.4923 -0.7433 -0.0988 36190TIP3 H165144 3.407 6.452 3.607 -0.4824 -0.1557 1.5695 36190TIP3 H265145 3.393 6.363 3.728 3.0849 0.3276 2.4335 36191TIP3 OH265146 1.845 6.079 4.034 0.3735 0.1831 -0.2459 36191TIP3 H165147 1.939 6.067 4.024 0.0866 -0.8857 -2.5215 36191TIP3 H265148 1.835 6.158 4.086 2.5336 0.7655 -0.6420 36192TIP3 OH265149 10.439 11.543 9.224 0.2814 -0.2630 -0.1058 36192TIP3 H165150 10.498 11.611 9.193 0.4657 -0.2796 0.2008 36192TIP3 H265151 10.353 11.585 9.229 0.1428 -0.4069 -1.1403 36193TIP3 OH265152 5.910 11.135 1.366 -0.0802 -0.4379 0.0703 36193TIP3 H165153 5.971 11.193 1.411 1.0891 -0.8323 -0.9349 36193TIP3 H265154 5.960 11.100 1.292 -1.6486 -0.4991 -1.0169 36194TIP3 OH265155 1.691 11.369 13.453 0.3501 0.1165 0.1463 36194TIP3 H165156 1.659 11.280 13.436 1.2022 -0.0816 -0.5486 36194TIP3 H265157 1.632 11.426 13.403 0.1053 -0.1048 0.1823 36195TIP3 OH265158 0.228 2.360 2.859 -0.1694 0.3236 -0.5061 36195TIP3 H165159 0.246 2.454 2.850 0.7746 0.2376 0.3282 36195TIP3 H265160 0.225 2.327 2.769 1.0966 0.8708 -0.7702 36196TIP3 OH265161 1.671 11.104 1.211 0.2061 0.0761 -0.3206 36196TIP3 H165162 1.596 11.118 1.269 0.8942 -1.6050 1.0899 36196TIP3 H265163 1.647 11.146 1.129 -1.6379 0.8664 0.5722 36197TIP3 OH265164 10.678 1.762 3.222 0.1624 0.1680 -0.4277 36197TIP3 H165165 10.682 1.762 3.318 1.3547 -3.3900 -0.3444 36197TIP3 H265166 10.584 1.762 3.202 -0.1952 -1.8991 0.9070 36198TIP3 OH265167 9.572 0.114 0.870 0.0693 -0.1104 -0.6365 36198TIP3 H165168 9.667 0.124 0.866 0.3187 -1.2653 1.1707 36198TIP3 H265169 9.553 0.039 0.814 0.3136 -0.2131 -0.5852 36199TIP3 OH265170 9.193 7.760 12.728 -0.6422 -0.1980 -0.0468 36199TIP3 H165171 9.139 7.685 12.702 -1.3860 0.9035 -1.9349 36199TIP3 H265172 9.186 7.821 12.654 -0.2744 1.8516 1.5115 36200TIP3 OH265173 1.857 4.182 2.294 0.0593 -0.2890 -0.2633 36200TIP3 H165174 1.896 4.229 2.221 -0.0078 -0.6493 -0.5345 36200TIP3 H265175 1.930 4.135 2.334 0.1246 0.0303 0.0023 36201TIP3 OH265176 8.040 10.169 2.556 0.4285 0.8274 -0.3034 36201TIP3 H165177 8.115 10.220 2.587 -0.7352 1.3283 1.9160 36201TIP3 H265178 7.966 10.201 2.608 -0.8791 -1.2382 -0.7699 36202TIP3 OH265179 6.704 4.361 0.438 0.3575 -0.0019 0.2543 36202TIP3 H165180 6.641 4.365 0.511 0.3982 -1.9300 0.4469 36202TIP3 H265181 6.708 4.450 0.405 -1.0667 0.5455 1.4477 36203TIP3 OH265182 1.465 8.379 13.025 -0.7643 0.2767 -0.5227 36203TIP3 H165183 1.446 8.288 13.048 0.0956 0.0284 -0.7347 36203TIP3 H265184 1.386 8.427 13.047 -0.9638 -0.4103 0.2843 36204TIP3 OH265185 6.596 5.646 3.625 0.1015 -0.4987 -0.3564 36204TIP3 H165186 6.650 5.573 3.595 -0.9392 -0.8494 -1.4364 36204TIP3 H265187 6.587 5.631 3.719 0.3777 -1.4403 -0.4670 36205TIP3 OH265188 5.613 9.921 4.125 -0.0341 -1.0581 0.1253 36205TIP3 H165189 5.656 9.935 4.209 -1.3439 -1.0078 0.8063 36205TIP3 H265190 5.607 9.826 4.117 1.0470 -1.0964 -0.4324 36206TIP3 OH265191 7.297 5.837 4.409 -0.2726 -0.0516 0.0314 36206TIP3 H165192 7.385 5.835 4.371 -0.1402 1.5283 0.1955 36206TIP3 H265193 7.295 5.918 4.460 -1.6834 -0.2957 0.3933 36207TIP3 OH265194 2.599 10.441 9.176 -0.1799 -0.2600 0.1998 36207TIP3 H165195 2.514 10.477 9.202 0.1846 -0.6349 2.0678 36207TIP3 H265196 2.595 10.436 9.080 -1.4329 1.7228 0.0906 36208TIP3 OH265197 2.233 1.389 12.502 0.1808 0.6561 0.9832 36208TIP3 H165198 2.189 1.376 12.586 -3.1450 3.3825 -0.0978 36208TIP3 H265199 2.177 1.344 12.439 0.0586 2.3265 -0.1868 36209TIP3 OH265200 7.388 1.713 3.632 -0.6281 -0.3426 0.3439 36209TIP3 H165201 7.433 1.657 3.568 -0.1544 -1.9670 2.0381 36209TIP3 H265202 7.334 1.653 3.683 -0.7926 0.8715 1.6599 36210TIP3 OH265203 8.576 2.468 10.979 0.6032 0.3212 -0.1353 36210TIP3 H165204 8.540 2.381 10.993 0.3501 0.6956 1.7617 36210TIP3 H265205 8.562 2.484 10.885 -0.6799 -1.0817 -0.2301 36211TIP3 OH265206 11.067 2.318 3.979 -0.1112 -0.4271 0.7766 36211TIP3 H165207 11.135 2.257 4.008 0.5250 0.5126 1.3481 36211TIP3 H265208 11.010 2.267 3.922 0.5448 -1.4770 1.0479 36212TIP3 OH265209 4.076 0.325 1.714 0.2164 0.5817 0.1458 36212TIP3 H165210 4.104 0.297 1.801 1.9123 -1.2866 -0.9066 36212TIP3 H265211 4.016 0.256 1.685 0.3155 0.7512 -0.4780 36213TIP3 OH265212 1.897 4.887 12.870 0.4747 -0.2257 0.3645 36213TIP3 H165213 1.861 4.904 12.783 1.2701 0.8407 0.2299 36213TIP3 H265214 1.962 4.818 12.856 1.8261 1.1159 -0.2088 36214TIP3 OH265215 4.494 10.405 3.909 0.3880 0.8148 -0.3091 36214TIP3 H165216 4.492 10.321 3.955 -0.0818 0.5294 -0.8405 36214TIP3 H265217 4.521 10.383 3.820 -1.1413 1.0295 -0.8483 36215TIP3 OH265218 7.631 3.386 3.781 0.0162 0.5622 -0.2249 36215TIP3 H165219 7.701 3.446 3.804 0.2601 0.0295 0.4625 36215TIP3 H265220 7.552 3.440 3.778 0.5062 1.2292 -1.3722 36216TIP3 OH265221 6.331 0.582 2.300 0.5498 -0.7171 -0.0395 36216TIP3 H165222 6.252 0.553 2.346 0.6462 0.9238 1.2644 36216TIP3 H265223 6.386 0.619 2.369 2.1364 -1.1117 -1.0404 36217TIP3 OH265224 5.562 5.318 3.437 -0.0114 -0.2415 -0.4695 36217TIP3 H165225 5.506 5.339 3.512 -0.5252 -1.5396 -0.4526 36217TIP3 H265226 5.507 5.264 3.380 -0.0471 1.7649 -2.4565 36218TIP3 OH265227 4.603 0.734 3.623 -0.2430 0.6958 -0.2782 36218TIP3 H165228 4.664 0.781 3.567 -0.3174 -0.4450 -1.3654 36218TIP3 H265229 4.656 0.665 3.663 -0.6281 0.2091 -0.5906 36219TIP3 OH265230 4.272 0.656 1.687 -0.2433 0.2568 -0.1159 36219TIP3 H165231 4.309 0.741 1.710 0.0876 -0.2940 1.4960 36219TIP3 H265232 4.250 0.615 1.770 -1.1874 -0.9051 -0.8924 36220TIP3 OH265233 0.470 5.911 3.379 -0.4646 0.8495 0.3900 36220TIP3 H165234 0.406 5.920 3.309 -0.5901 -2.4169 -0.0694 36220TIP3 H265235 0.418 5.898 3.458 -0.3255 1.7222 0.6360 36221TIP3 OH265236 0.545 3.235 4.471 0.0941 0.9375 0.0844 36221TIP3 H165237 0.462 3.204 4.435 -1.0109 2.6118 1.0937 36221TIP3 H265238 0.602 3.158 4.468 -1.4576 -0.2385 -0.6723 36222TIP3 OH265239 9.135 1.814 1.264 0.3719 0.1814 -0.6540 36222TIP3 H165240 9.153 1.858 1.181 0.4490 -1.1336 -1.3690 36222TIP3 H265241 9.154 1.722 1.246 1.6811 0.0326 1.2002 36223TIP3 OH265242 0.903 4.953 1.722 0.4972 0.8780 -1.0839 36223TIP3 H165243 0.997 4.962 1.734 0.5312 0.7829 -1.2719 36223TIP3 H265244 0.868 5.041 1.738 0.5797 0.8376 -0.6795 36224TIP3 OH265245 7.577 8.323 2.897 0.5160 0.2126 0.0072 36224TIP3 H165246 7.557 8.296 2.987 -0.9979 1.2799 0.0257 36224TIP3 H265247 7.670 8.299 2.885 0.2401 -1.6986 1.1692 36225TIP3 OH265248 9.931 10.758 1.548 0.1557 0.2109 -0.5284 36225TIP3 H165249 9.952 10.665 1.552 -1.6321 -0.2239 -0.4856 36225TIP3 H265250 9.869 10.771 1.619 -2.2931 0.6733 -2.6271 36226TIP3 OH265251 0.317 4.187 2.912 -0.3218 0.4305 0.6372 36226TIP3 H165252 0.348 4.207 2.823 1.3167 -4.3870 -0.1688 36226TIP3 H265253 0.225 4.164 2.901 0.0012 -0.6253 0.0554 36227TIP3 OH265254 7.888 -0.001 4.099 -0.1481 0.6131 0.4680 36227TIP3 H165255 7.858 0.028 4.013 -2.4292 1.3919 1.4546 36227TIP3 H265256 7.959 0.061 4.121 0.3082 0.5473 -0.7113 36228TIP3 OH265257 8.657 2.635 12.016 0.2015 0.1517 -0.0250 36228TIP3 H165258 8.704 2.557 12.046 -0.6609 -0.8293 -1.1136 36228TIP3 H265259 8.677 2.640 11.922 -0.4155 0.7669 -0.1269 36229TIP3 OH265260 10.481 9.279 5.116 0.2509 -0.5369 -0.1390 36229TIP3 H165261 10.543 9.275 5.189 -1.1549 0.0137 1.1429 36229TIP3 H265262 10.421 9.206 5.131 -1.2978 0.7979 0.4894 36230TIP3 OH265263 0.547 7.319 2.454 0.1243 -1.1608 -0.6737 36230TIP3 H165264 0.613 7.388 2.464 0.4650 -1.4935 -0.5932 36230TIP3 H265265 0.513 7.331 2.365 -1.0049 0.1340 -0.1136 36231TIP3 OH265266 10.861 10.974 12.799 -0.4596 -0.6603 0.2621 36231TIP3 H165267 10.944 10.938 12.832 0.0177 -1.0120 -1.2339 36231TIP3 H265268 10.829 11.029 12.870 1.4562 0.1150 0.6033 36232TIP3 OH265269 9.795 0.674 1.279 0.3614 0.1467 0.2186 36232TIP3 H165270 9.723 0.617 1.305 -0.2954 1.2561 0.8978 36232TIP3 H265271 9.847 0.684 1.359 1.8058 -1.3516 -0.4728 36233TIP3 OH265272 8.340 1.585 12.919 -0.1308 0.2069 0.2159 36233TIP3 H165273 8.399 1.528 12.969 0.7512 0.3359 -0.6549 36233TIP3 H265274 8.338 1.548 12.831 1.7328 2.3316 -0.8303 36234TIP3 OH265275 4.277 10.841 8.891 0.5662 -0.7632 0.0606 36234TIP3 H165276 4.243 10.852 8.980 -0.1357 -0.7088 -0.2014 36234TIP3 H265277 4.226 10.903 8.839 0.0324 -1.7290 -0.5930 36235TIP3 OH265278 0.692 10.522 8.709 -0.1429 -1.0003 0.2100 36235TIP3 H165279 0.648 10.600 8.743 2.1693 0.5407 -0.1458 36235TIP3 H265280 0.718 10.545 8.620 2.7351 -1.1582 0.8956 36236TIP3 OH265281 3.511 8.456 12.510 -0.3152 1.0679 -0.3881 36236TIP3 H165282 3.499 8.363 12.488 -0.8258 0.9798 0.2271 36236TIP3 H265283 3.546 8.455 12.599 -2.1161 1.4837 0.3775 36237TIP3 OH265284 5.353 0.408 11.629 -0.1170 -0.0356 0.2761 36237TIP3 H165285 5.405 0.348 11.576 2.4042 0.1379 2.3490 36237TIP3 H265286 5.268 0.365 11.637 0.7846 -2.0844 -0.4044 36238TIP3 OH265287 2.166 1.657 12.448 0.1323 -0.3117 0.2778 36238TIP3 H165288 2.169 1.561 12.449 0.3888 -0.3185 -0.4922 36238TIP3 H265289 2.099 1.679 12.383 2.2362 0.0154 -1.9273 36239TIP3 OH265290 3.978 0.412 2.917 0.1091 -0.9031 -0.4572 36239TIP3 H165291 3.988 0.353 2.842 -0.0976 -0.8329 -0.5409 36239TIP3 H265292 4.036 0.486 2.896 2.4309 -2.2414 0.8648 36240TIP3 OH265293 4.876 8.330 0.062 0.2083 -0.1734 0.3296 36240TIP3 H165294 4.924 8.247 0.059 -0.8580 -0.8459 1.1779 36240TIP3 H265295 4.845 8.344 -0.027 -0.8477 -1.4447 0.4860 36241TIP3 OH265296 0.452 9.670 12.891 -0.2217 -0.4964 -0.0662 36241TIP3 H165297 0.512 9.719 12.834 -1.4124 0.4274 -0.5847 36241TIP3 H265298 0.404 9.738 12.938 -0.1019 -1.2420 1.1538 36242TIP3 OH265299 8.634 10.836 5.006 -0.3906 0.5819 -0.5225 36242TIP3 H165300 8.680 10.904 5.055 1.4614 0.5780 -2.1624 36242TIP3 H265301 8.564 10.807 5.065 1.3619 0.9582 1.8592 36243TIP3 OH265302 3.555 1.071 0.235 -0.2928 0.1137 0.2442 36243TIP3 H165303 3.574 1.139 0.170 0.6440 -1.4450 -1.1755 36243TIP3 H265304 3.614 1.091 0.308 0.3691 0.5141 -0.3833 36244TIP3 OH265305 1.529 4.195 12.998 -0.4274 0.0932 0.0681 36244TIP3 H165306 1.515 4.253 13.072 3.1987 1.2290 0.0582 36244TIP3 H265307 1.492 4.111 13.026 -1.1812 1.0601 2.1726 36245TIP3 OH265308 5.214 7.103 1.905 -0.2989 0.1005 0.3083 36245TIP3 H165309 5.161 7.040 1.953 -3.4060 1.2101 -1.3860 36245TIP3 H265310 5.228 7.175 1.967 1.9377 -1.4345 1.7276 36246TIP3 OH265311 4.688 0.263 1.737 0.0193 -0.8037 0.0069 36246TIP3 H165312 4.697 0.346 1.690 -0.8367 -0.3000 0.6917 36246TIP3 H265313 4.748 0.272 1.812 -1.9141 0.2860 1.5068 36247TIP3 OH265314 3.605 0.965 5.092 -0.1740 -0.6613 -0.4587 36247TIP3 H165315 3.537 1.032 5.083 0.4317 -0.1620 -1.6036 36247TIP3 H265316 3.680 1.012 5.128 0.5307 -0.4902 -2.0564 36248TIP3 OH265317 2.508 0.280 4.385 0.5798 0.3718 0.3396 36248TIP3 H165318 2.496 0.208 4.447 -3.3888 -0.9403 -1.6295 36248TIP3 H265319 2.529 0.236 4.302 0.2460 1.6265 -0.4321 36249TIP3 OH265320 1.152 10.410 11.236 0.2672 -0.8202 0.0076 36249TIP3 H165321 1.158 10.499 11.272 0.0959 -1.0110 0.5281 36249TIP3 H265322 1.094 10.364 11.297 -0.0598 -1.1502 -0.5458 36250TIP3 OH265323 1.404 10.767 4.671 0.0844 -0.3098 -0.4236 36250TIP3 H165324 1.351 10.716 4.611 0.6299 -1.6118 0.1697 36250TIP3 H265325 1.438 10.703 4.734 1.2505 0.6920 0.0064 36251TIP3 OH265326 2.745 1.352 12.928 -0.1335 0.0868 -0.3880 36251TIP3 H165327 2.835 1.346 12.961 -0.0557 1.5175 -0.2619 36251TIP3 H265328 2.746 1.429 12.871 -2.1867 2.7824 2.8382 36252TIP3 OH265329 2.405 0.792 10.004 -1.1452 -0.1298 -0.2681 36252TIP3 H165330 2.361 0.876 9.995 -1.5560 -0.2227 0.7137 36252TIP3 H265331 2.359 0.734 9.944 -0.5030 0.4716 -1.3582 36253TIP3 OH265332 2.085 11.357 13.079 0.0633 0.5805 -0.1744 36253TIP3 H165333 2.096 11.276 13.029 -0.2192 0.2831 0.2356 36253TIP3 H265334 2.043 11.418 13.018 0.0781 0.3470 -0.4181 36254TIP3 OH265335 3.268 2.825 3.462 0.8588 0.0350 0.0729 36254TIP3 H165336 3.228 2.908 3.488 -0.5012 -0.5681 -0.0198 36254TIP3 H265337 3.343 2.850 3.409 1.1137 1.2185 0.9499 36255TIP3 OH265338 2.251 0.446 12.988 0.1982 -0.1155 -0.0291 36255TIP3 H165339 2.343 0.454 12.962 0.3408 -0.1928 0.4549 36255TIP3 H265340 2.253 0.423 13.081 -0.3003 -0.6394 -0.1377 36256TIP3 OH265341 1.788 6.571 5.121 -0.5456 0.3784 1.1482 36256TIP3 H165342 1.858 6.534 5.069 0.0233 0.0606 2.1232 36256TIP3 H265343 1.795 6.528 5.206 -1.4034 0.9429 1.5219 36257TIP3 OH265344 0.448 9.912 9.560 -0.4467 0.2882 0.3233 36257TIP3 H165345 0.498 9.994 9.560 -1.5855 1.0005 0.6611 36257TIP3 H265346 0.357 9.939 9.546 -1.1554 -0.7272 2.5154 36258TIP3 OH265347 10.921 7.521 0.458 -0.0870 0.0797 1.1861 36258TIP3 H165348 10.996 7.518 0.517 0.9347 -0.4457 -0.1082 36258TIP3 H265349 10.946 7.582 0.389 0.4078 -2.2919 -0.8644 36259TIP3 OH265350 3.738 1.105 2.434 0.0529 -0.4322 0.6767 36259TIP3 H165351 3.650 1.082 2.466 -0.2531 -1.1902 -0.6130 36259TIP3 H265352 3.797 1.052 2.488 -0.3629 -0.8321 0.7511 36260TIP3 OH265353 5.588 2.951 3.612 -0.5558 -0.2961 -0.4746 36260TIP3 H165354 5.516 2.935 3.551 -0.3418 -2.2171 -0.2613 36260TIP3 H265355 5.667 2.940 3.560 -0.3635 1.0587 -0.5236 36261TIP3 OH265356 4.807 6.070 4.837 -0.1201 -0.6217 0.0634 36261TIP3 H165357 4.861 6.082 4.915 1.0277 -0.9371 -0.6495 36261TIP3 H265358 4.720 6.052 4.870 -0.0265 0.8921 1.2505 36262TIP3 OH265359 5.754 10.407 1.124 -0.5378 0.2624 0.9424 36262TIP3 H165360 5.767 10.315 1.144 1.1153 0.4517 0.9080 36262TIP3 H265361 5.731 10.448 1.207 1.8351 0.3062 1.6354 36263TIP3 OH265362 7.676 9.652 12.195 0.1952 0.3178 -0.0185 36263TIP3 H165363 7.677 9.557 12.184 -1.1564 0.2377 0.3472 36263TIP3 H265364 7.762 9.673 12.232 0.2777 -0.8410 0.4895 36264TIP3 OH265365 6.689 2.549 2.719 -0.1375 0.1775 -0.0192 36264TIP3 H165366 6.670 2.643 2.719 -1.7802 -0.1226 0.8466 36264TIP3 H265367 6.764 2.540 2.777 -0.2314 0.9035 0.2276 36265TIP3 OH265368 5.172 8.848 3.700 0.4929 0.2211 -1.2072 36265TIP3 H165369 5.111 8.823 3.770 1.4249 -0.0793 -0.4867 36265TIP3 H265370 5.163 8.778 3.635 0.5835 -0.1942 -0.7786 36266TIP3 OH265371 3.969 0.629 1.744 0.3494 0.2924 -0.7087 36266TIP3 H165372 3.874 0.640 1.742 0.3922 1.5490 1.2406 36266TIP3 H265373 3.982 0.537 1.765 -0.5058 0.3663 0.2526 36267TIP3 OH265374 2.868 11.483 5.232 0.3024 -0.3612 -0.5541 36267TIP3 H165375 2.958 11.512 5.243 0.7592 -1.1049 -2.0907 36267TIP3 H265376 2.874 11.407 5.173 -1.0120 -2.3207 1.6385 36268TIP3 OH265377 4.664 4.944 1.458 0.4241 0.1584 -0.1529 36268TIP3 H165378 4.699 5.033 1.452 0.4916 0.0802 -1.1384 36268TIP3 H265379 4.740 4.890 1.481 0.4918 0.2874 -0.0737 36269TIP3 OH265380 8.108 1.161 2.035 0.2159 -0.3312 -0.5644 36269TIP3 H165381 8.184 1.125 1.990 1.0018 2.1125 -1.3239 36269TIP3 H265382 8.042 1.172 1.967 0.0704 -0.1142 -0.3919 36270TIP3 OH265383 4.972 2.251 1.953 -0.2793 -0.5944 -0.0381 36270TIP3 H165384 4.998 2.250 2.045 -2.4361 -2.1890 0.6315 36270TIP3 H265385 5.025 2.182 1.912 -0.0455 -0.5680 0.2152 36271TIP3 OH265386 9.939 5.892 3.154 0.1876 -0.0632 0.0884 36271TIP3 H165387 9.889 5.818 3.119 1.0784 -1.1992 1.1492 36271TIP3 H265388 9.874 5.946 3.199 -0.4498 -0.2455 -0.5945 36272TIP3 OH265389 4.446 11.225 1.397 -0.2144 -0.0381 -0.1276 36272TIP3 H165390 4.425 11.293 1.461 0.3938 -0.2155 0.2697 36272TIP3 H265391 4.475 11.273 1.319 0.0171 0.1644 0.0817 36273TIP3 OH265392 4.493 7.708 13.242 0.0090 -0.0557 -0.5028 36273TIP3 H165393 4.492 7.707 13.337 1.8677 -0.0288 -0.4349 36273TIP3 H265394 4.583 7.734 13.219 0.1835 -1.9075 -2.2431 36274TIP3 OH265395 11.607 10.459 3.170 0.3317 0.6047 -0.2724 36274TIP3 H165396 11.547 10.436 3.241 -0.1954 -0.0107 -0.9117 36274TIP3 H265397 11.614 10.379 3.118 -0.0022 1.3175 -1.4390 36275TIP3 OH265398 2.494 9.929 0.316 -0.2651 0.4088 -0.2260 36275TIP3 H165399 2.580 9.966 0.296 -0.0348 -0.6781 -1.3854 36275TIP3 H265400 2.507 9.879 0.396 -0.7155 3.1716 1.7152 36276TIP3 OH265401 10.477 4.179 1.822 -0.3168 0.1092 0.4848 36276TIP3 H165402 10.411 4.235 1.864 0.3615 0.9696 0.4318 36276TIP3 H265403 10.495 4.221 1.739 0.8136 0.2910 0.8016 36277TIP3 OH265404 3.485 9.471 0.965 0.0809 0.7116 -0.2397 36277TIP3 H165405 3.554 9.410 0.939 -1.1762 -0.6600 -0.4439 36277TIP3 H265406 3.517 9.557 0.937 0.4418 -0.2230 -2.9217 36278TIP3 OH265407 7.616 10.305 0.321 -0.1748 -0.0530 0.0705 36278TIP3 H165408 7.595 10.253 0.398 0.1246 -0.8536 -0.3733 36278TIP3 H265409 7.704 10.277 0.296 -0.3784 -0.0143 -0.7261 36279TIP3 OH265410 0.288 11.532 12.779 -0.2845 -0.2196 -0.3608 36279TIP3 H165411 0.256 11.614 12.741 -1.7468 -0.8692 -0.6114 36279TIP3 H265412 0.250 11.464 12.724 0.5401 -1.0843 0.1158 36280TIP3 OH265413 3.313 7.666 2.958 0.0197 -0.2086 -0.3974 36280TIP3 H165414 3.380 7.620 2.907 -0.5603 -0.8556 -0.5872 36280TIP3 H265415 3.241 7.680 2.897 0.1079 0.7866 -0.2819 36281TIP3 OH265416 2.521 4.763 4.132 -0.1065 0.1985 0.0939 36281TIP3 H165417 2.521 4.859 4.141 1.4128 0.0995 1.9002 36281TIP3 H265418 2.604 4.736 4.173 -1.2495 -2.0022 1.0947 36282TIP3 OH265419 2.487 7.361 0.592 -0.0051 -0.1750 0.3450 36282TIP3 H165420 2.544 7.341 0.667 0.9844 1.6942 0.1445 36282TIP3 H265421 2.517 7.446 0.561 -2.4763 0.5589 -0.2415 36283TIP3 OH265422 0.924 11.289 0.038 0.7259 -1.0083 -0.0263 36283TIP3 H165423 0.837 11.265 0.071 1.0447 -0.3113 1.3796 36283TIP3 H265424 0.917 11.276 -0.057 -0.7726 -1.3786 0.0962 36284TIP3 OH265425 5.121 0.012 1.702 -0.3490 0.4554 -0.1810 36284TIP3 H165426 5.199 0.036 1.752 -1.1958 0.9543 0.9427 36284TIP3 H265427 5.122 0.070 1.626 -0.6273 1.8079 0.8123 36285TIP3 OH265428 1.590 1.415 0.052 0.4286 0.1594 -0.0443 36285TIP3 H165429 1.581 1.419 0.147 -1.4698 -2.2084 -0.0136 36285TIP3 H265430 1.588 1.506 0.024 -1.4528 0.8716 2.0286 36286TIP3 OH265431 5.407 10.503 1.588 0.2281 0.0581 -0.2111 36286TIP3 H165432 5.430 10.512 1.496 2.6808 1.4612 0.4470 36286TIP3 H265433 5.445 10.580 1.630 -0.6423 -0.6372 2.0142 36287TIP3 OH265434 3.497 8.185 3.681 -0.1367 -0.1710 0.4062 36287TIP3 H165435 3.566 8.251 3.685 0.1553 -0.3990 -0.4937 36287TIP3 H265436 3.495 8.158 3.589 -0.3736 -1.2773 0.7132 36288TIP3 OH265437 0.688 10.669 2.672 -0.8417 -0.4449 0.1702 36288TIP3 H165438 0.765 10.665 2.614 1.7208 0.1493 3.2495 36288TIP3 H265439 0.628 10.604 2.636 -0.3038 1.0639 -4.1071 36289TIP3 OH265440 1.240 3.092 3.489 0.0169 -0.5119 -0.0989 36289TIP3 H165441 1.233 3.180 3.526 0.2812 -0.9035 0.9349 36289TIP3 H265442 1.156 3.076 3.448 -0.1375 0.1142 -0.0336 36290TIP3 OH265443 8.260 10.264 10.138 -0.1964 -0.2723 -0.7640 36290TIP3 H165444 8.297 10.348 10.109 1.0236 -1.1497 -1.8574 36290TIP3 H265445 8.165 10.279 10.137 0.0267 1.4960 0.4022 36291TIP3 OH265446 3.168 0.908 11.747 0.4531 -0.0673 -0.0282 36291TIP3 H165447 3.210 0.972 11.690 1.9346 0.3480 1.4408 36291TIP3 H265448 3.147 0.957 11.827 -1.1741 -0.7293 -0.0068 36292TIP3 OH265449 3.048 8.276 1.065 0.4937 0.0978 0.5383 36292TIP3 H165450 3.127 8.225 1.082 -1.0355 -2.9297 -0.8007 36292TIP3 H265451 3.044 8.283 0.970 -0.3276 1.1746 0.6281 36293TIP3 OH265452 4.351 8.786 3.586 0.1469 0.1185 -0.2642 36293TIP3 H165453 4.283 8.723 3.609 1.5148 -2.2973 -2.2805 36293TIP3 H265454 4.318 8.830 3.507 0.1465 0.3010 -0.1638 36294TIP3 OH265455 9.934 10.825 4.387 -0.3136 0.7917 0.3502 36294TIP3 H165456 9.986 10.903 4.370 -0.7130 1.1188 0.6347 36294TIP3 H265457 9.922 10.824 4.482 -0.8208 0.7124 0.2875 36295TIP3 OH265458 7.881 7.337 0.187 0.0135 -0.1505 0.2784 36295TIP3 H165459 7.796 7.356 0.148 1.1980 0.3711 -2.2806 36295TIP3 H265460 7.904 7.250 0.155 1.3720 0.6176 -0.9888 36296TIP3 OH265461 0.747 4.558 1.545 -0.2690 0.1178 -0.5225 36296TIP3 H165462 0.688 4.624 1.582 0.7576 0.8659 -0.1500 36296TIP3 H265463 0.809 4.539 1.616 0.1394 -0.3971 -1.0100 36297TIP3 OH265464 2.175 8.852 1.385 -0.2653 0.3414 -0.1353 36297TIP3 H165465 2.196 8.780 1.325 -0.6384 0.5603 -0.5391 36297TIP3 H265466 2.254 8.905 1.389 -0.0695 0.0417 -0.0305 36298TIP3 OH265467 3.235 5.096 12.215 -0.7175 -0.0760 -0.2412 36298TIP3 H165468 3.312 5.133 12.258 -1.3392 1.6531 -0.5445 36298TIP3 H265469 3.193 5.042 12.282 1.4246 -2.1507 -0.4500 36299TIP3 OH265470 11.459 8.874 2.973 0.5956 0.1903 0.1399 36299TIP3 H165471 11.553 8.858 2.974 1.3304 2.8207 -3.3782 36299TIP3 H265472 11.444 8.939 3.041 1.2302 -0.5610 1.0059 36300TIP3 OH265473 10.611 7.043 9.776 -0.1025 0.6701 -0.0079 36300TIP3 H165474 10.618 7.060 9.870 1.7763 1.7354 -0.2914 36300TIP3 H265475 10.592 7.129 9.738 1.6698 0.7533 -0.7951 36301TIP3 OH265476 8.784 0.405 10.847 0.1902 0.6120 -0.6855 36301TIP3 H165477 8.820 0.425 10.761 -0.5773 1.9914 -0.7236 36301TIP3 H265478 8.796 0.486 10.897 0.7898 -0.2311 0.5729 36302TIP3 OH265479 3.138 9.264 1.801 0.1142 -0.1157 -0.6498 36302TIP3 H165480 3.157 9.259 1.708 0.4438 -0.6885 -0.5603 36302TIP3 H265481 3.091 9.183 1.820 -0.3511 0.2089 -0.4057 36303TIP3 OH265482 7.107 8.057 0.656 0.1113 -0.3755 0.1290 36303TIP3 H165483 7.079 8.113 0.584 -1.1261 -0.8840 0.1856 36303TIP3 H265484 7.188 8.016 0.625 0.5179 0.7209 -0.2762 36304TIP3 OH265485 3.465 7.715 3.595 0.2156 0.4041 -0.0304 36304TIP3 H165486 3.412 7.795 3.602 1.9497 1.5159 1.1469 36304TIP3 H265487 3.511 7.725 3.512 1.1272 1.1212 0.5394 36305TIP3 OH265488 4.211 8.105 1.311 0.1218 0.0645 0.5235 36305TIP3 H165489 4.258 8.188 1.306 0.0042 0.0970 -0.0408 36305TIP3 H265490 4.264 8.043 1.262 0.7509 -0.4659 1.8071 36306TIP3 OH265491 4.610 3.903 1.865 0.8132 0.3090 -0.3705 36306TIP3 H165492 4.519 3.912 1.893 1.6019 2.9969 1.7287 36306TIP3 H265493 4.651 3.851 1.935 1.4922 1.7550 0.3425 36307TIP3 OH265494 10.506 11.608 11.817 -0.1189 0.5206 -0.6532 36307TIP3 H165495 10.470 11.546 11.754 0.2922 0.5916 -0.9598 36307TIP3 H265496 10.576 11.653 11.769 0.5795 0.1712 0.0337 36308TIP3 OH265497 6.425 9.467 2.563 -0.6884 -0.0636 0.4861 36308TIP3 H165498 6.351 9.420 2.525 -0.9589 -1.0986 2.1702 36308TIP3 H265499 6.464 9.514 2.490 -0.5562 -2.7086 -1.3102 36309TIP3 OH265500 1.008 4.444 4.562 0.0111 -0.1626 0.0719 36309TIP3 H165501 0.991 4.416 4.651 1.9659 0.9517 0.8692 36309TIP3 H265502 1.041 4.533 4.571 -0.4594 0.2470 -1.8367 36310TIP3 OH265503 5.583 10.289 9.830 -0.1355 -0.1253 -0.1419 36310TIP3 H165504 5.554 10.356 9.892 -0.0937 0.8393 -1.1285 36310TIP3 H265505 5.516 10.221 9.834 -0.8385 0.5565 -0.0123 36311TIP3 OH265506 4.501 6.476 4.287 0.3305 -0.8574 -0.6818 36311TIP3 H165507 4.415 6.486 4.329 -0.6312 -1.9417 -2.3125 36311TIP3 H265508 4.532 6.566 4.275 -1.6849 -0.3017 -2.2390 36312TIP3 OH265509 4.925 10.598 11.571 0.1599 -0.4430 0.2777 36312TIP3 H165510 5.014 10.625 11.591 0.0370 2.0793 -1.9858 36312TIP3 H265511 4.925 10.503 11.582 2.6621 -0.3417 1.8537 36313TIP3 OH265512 1.290 9.757 0.270 -0.3337 -0.2587 -0.4458 36313TIP3 H165513 1.274 9.827 0.334 -2.6520 -1.6371 0.6307 36313TIP3 H265514 1.339 9.691 0.320 0.6514 -0.0141 -1.0635 36314TIP3 OH265515 4.177 10.359 10.806 0.0709 -0.6264 0.2985 36314TIP3 H165516 4.098 10.405 10.832 1.1910 0.5396 1.8642 36314TIP3 H265517 4.175 10.360 10.710 -2.9374 -2.7628 0.1962 36315TIP3 OH265518 7.312 5.261 12.866 0.7896 0.4743 -0.2774 36315TIP3 H165519 7.259 5.233 12.791 0.7305 -2.0693 0.6102 36315TIP3 H265520 7.253 5.253 12.941 2.2247 -2.2029 0.6969 36316TIP3 OH265521 11.446 10.606 1.504 -0.4607 -0.6571 -0.1012 36316TIP3 H165522 11.464 10.700 1.508 2.0596 -1.0222 -1.1289 36316TIP3 H265523 11.466 10.575 1.593 0.3653 -0.4586 -0.2100 36317TIP3 OH265524 0.028 2.735 4.657 0.4025 0.0648 0.2088 36317TIP3 H165525 0.116 2.770 4.648 0.3176 0.0793 -0.6096 36317TIP3 H265526 0.001 2.713 4.568 -0.7150 0.7594 0.3603 36318TIP3 OH265527 3.000 3.888 5.036 0.0886 0.4230 0.0875 36318TIP3 H165528 2.955 3.937 5.105 2.6860 0.5943 1.8146 36318TIP3 H265529 2.973 3.797 5.050 -2.5009 0.8615 -1.3216 36319TIP3 OH265530 1.698 9.768 4.981 -0.3328 -0.1378 -0.0664 36319TIP3 H165531 1.663 9.691 5.028 1.4674 -1.1453 -0.2675 36319TIP3 H265532 1.762 9.805 5.042 1.0430 -0.6500 -1.1585 36320TIP3 OH265533 8.729 6.689 1.035 -0.0371 -0.0731 0.3828 36320TIP3 H165534 8.696 6.767 0.991 -0.9665 -0.3940 0.5036 36320TIP3 H265535 8.764 6.721 1.118 0.3942 0.3296 0.0532 36321TIP3 OH265536 5.974 10.513 1.419 -0.0397 -0.2419 -0.7772 36321TIP3 H165537 6.041 10.553 1.363 -0.0312 -0.7384 -1.1315 36321TIP3 H265538 6.010 10.426 1.441 0.1756 0.1310 0.4070 36322TIP3 OH265539 6.149 5.963 4.258 0.0735 0.1675 0.6745 36322TIP3 H165540 6.098 5.896 4.304 -0.4683 -0.3420 -0.6323 36322TIP3 H265541 6.171 5.923 4.174 0.3611 1.3632 0.1636 36323TIP3 OH265542 7.625 5.914 0.771 0.0243 0.7145 -0.2177 36323TIP3 H165543 7.703 5.859 0.765 -1.2222 -0.9997 -2.5488 36323TIP3 H265544 7.567 5.867 0.831 -0.6655 -0.0945 -1.4703 36324TIP3 OH265545 0.105 10.528 2.199 0.4179 0.6409 -0.2499 36324TIP3 H165546 0.118 10.574 2.282 0.8772 0.6834 -0.3419 36324TIP3 H265547 0.190 10.487 2.180 0.7570 1.8281 -1.4282 36325TIP3 OH265548 9.035 2.075 0.845 -0.2257 -0.9150 -0.1022 36325TIP3 H165549 9.009 2.152 0.795 -1.3972 -0.5361 1.0620 36325TIP3 H265550 9.131 2.075 0.840 -0.2573 0.0120 -0.9943 36326TIP3 OH265551 2.519 3.178 1.044 -0.0322 -0.1905 -0.3873 36326TIP3 H165552 2.483 3.092 1.021 -1.2243 0.4491 -0.9952 36326TIP3 H265553 2.593 3.158 1.101 -0.5743 -1.6081 -0.1315 36327TIP3 OH265554 3.997 2.148 3.825 -0.6966 0.0731 -1.0087 36327TIP3 H165555 3.947 2.069 3.806 -0.0661 -0.3282 -1.0331 36327TIP3 H265556 3.988 2.160 3.920 -0.1245 -0.4935 -0.8797 36328TIP3 OH265557 11.225 8.417 3.002 -0.2160 -0.0446 0.5144 36328TIP3 H165558 11.187 8.387 2.920 2.1957 -0.4873 -0.5218 36328TIP3 H265559 11.208 8.346 3.064 -0.3672 -0.5659 -0.1225 36329TIP3 OH265560 2.243 0.202 3.888 -0.7699 -0.2385 -0.1239 36329TIP3 H165561 2.230 0.266 3.818 -0.8304 -1.7333 -1.5130 36329TIP3 H265562 2.285 0.128 3.846 0.2931 -0.7293 1.6716 36330TIP3 OH265563 5.972 9.771 3.514 -0.0470 0.0957 -0.1544 36330TIP3 H165564 5.958 9.794 3.422 -1.3447 1.8116 0.4065 36330TIP3 H265565 6.065 9.787 3.529 -0.2120 1.8638 -0.7110 36331TIP3 OH265566 1.873 6.793 2.898 0.5979 -1.2111 -0.3049 36331TIP3 H165567 1.906 6.703 2.901 2.6521 -0.4912 1.0954 36331TIP3 H265568 1.940 6.844 2.943 -0.5762 1.0240 -0.9697 36332TIP3 OH265569 4.192 9.826 3.797 -0.9231 0.0330 -0.3590 36332TIP3 H165570 4.235 9.911 3.801 0.2974 -0.6046 0.6858 36332TIP3 H265571 4.160 9.811 3.887 1.1573 -1.7095 0.1672 36333TIP3 OH265572 3.654 5.267 3.797 -0.1811 0.1037 -0.5375 36333TIP3 H165573 3.578 5.322 3.778 0.1624 0.8572 0.1962 36333TIP3 H265574 3.628 5.179 3.771 -1.0363 0.4823 -0.9786 36334TIP3 OH265575 11.344 10.827 1.197 -0.5177 0.1773 -0.4331 36334TIP3 H165576 11.377 10.737 1.193 -1.8655 -0.3429 -0.6804 36334TIP3 H265577 11.386 10.865 1.274 1.0112 -0.2558 -1.0247 36335TIP3 OH265578 8.400 0.493 4.256 0.6232 -1.2037 0.2356 36335TIP3 H165579 8.468 0.547 4.297 0.8189 -0.4437 -1.0207 36335TIP3 H265580 8.390 0.530 4.168 -0.7104 -1.9452 0.0504 36336TIP3 OH265581 1.569 4.068 3.686 -0.5930 1.0366 0.5218 36336TIP3 H165582 1.654 4.064 3.729 -1.4900 -0.2047 2.3216 36336TIP3 H265583 1.517 4.129 3.738 -1.0012 1.3384 -0.2111 36337TIP3 OH265584 5.222 6.764 1.903 0.2989 0.2651 -0.1684 36337TIP3 H165585 5.160 6.836 1.894 -0.1481 -0.2608 -1.5246 36337TIP3 H265586 5.295 6.787 1.846 0.7374 0.2428 0.3780 36338TIP3 OH265587 8.999 0.879 9.963 0.0186 0.0950 0.1598 36338TIP3 H165588 8.970 0.825 9.890 -1.4546 -0.8880 1.3965 36338TIP3 H265589 9.094 0.866 9.966 -0.0072 -0.5243 -1.0357 36339TIP3 OH265590 10.316 11.197 3.120 0.0372 -0.6827 0.4030 36339TIP3 H165591 10.367 11.256 3.175 -0.0099 -1.5052 1.3510 36339TIP3 H265592 10.227 11.201 3.157 -0.7240 0.9574 -1.3986 36340TIP3 OH265593 3.927 4.684 2.405 -0.2148 0.7628 -0.0482 36340TIP3 H165594 3.971 4.692 2.320 1.9987 -1.2856 0.7945 36340TIP3 H265595 3.844 4.641 2.384 0.8065 -0.8086 -1.1320 36341TIP3 OH265596 2.046 0.245 4.720 0.1266 -0.0034 0.0645 36341TIP3 H165597 2.027 0.309 4.788 0.5261 -0.1122 0.2835 36341TIP3 H265598 1.960 0.213 4.692 -0.0988 0.9049 -0.3183 36342TIP3 OH265599 3.890 8.937 10.252 0.0614 -0.1675 0.0648 36342TIP3 H165600 3.932 9.001 10.196 0.2303 0.2609 0.6684 36342TIP3 H265601 3.959 8.874 10.273 0.1220 -0.0634 0.1787 36343TIP3 OH265602 3.490 9.937 4.265 -0.6287 -0.0511 0.2214 36343TIP3 H165603 3.547 9.967 4.194 -1.3812 -0.0500 -0.3944 36343TIP3 H265604 3.550 9.914 4.336 0.0604 2.1566 0.4532 36344TIP3 OH265605 9.455 8.587 3.929 -0.8135 -0.5907 0.2897 36344TIP3 H165606 9.537 8.564 3.973 -1.1497 -1.4897 0.4713 36344TIP3 H265607 9.397 8.616 3.999 -1.3649 -2.0677 0.4730 36345TIP3 OH265608 3.417 10.335 11.436 -0.0334 -0.4032 -0.1902 36345TIP3 H165609 3.486 10.331 11.370 0.1604 -1.1680 0.0539 36345TIP3 H265610 3.462 10.320 11.519 -0.5151 -1.0382 -0.0430 36346TIP3 OH265611 9.505 5.677 1.687 0.1089 0.0771 -0.0961 36346TIP3 H165612 9.443 5.729 1.636 1.0228 1.6391 0.3407 36346TIP3 H265613 9.531 5.733 1.759 2.6720 -0.1612 -0.7236 36347TIP3 OH265614 11.027 11.297 5.006 -0.5135 0.1981 -0.0295 36347TIP3 H165615 10.945 11.296 5.055 -0.4830 -0.3383 0.0075 36347TIP3 H265616 11.037 11.208 4.973 -0.5453 0.5588 -1.0298 36348TIP3 OH265617 1.930 7.473 4.256 0.5859 -0.0895 0.5280 36348TIP3 H165618 1.990 7.548 4.249 -0.5143 0.8601 0.8483 36348TIP3 H265619 1.900 7.458 4.166 1.0661 -0.3662 0.4132 36349TIP3 OH265620 2.069 0.961 1.355 0.3257 -1.1503 0.6487 36349TIP3 H165621 1.984 0.978 1.313 0.1000 -1.2084 1.0802 36349TIP3 H265622 2.087 1.039 1.407 0.6058 -1.0791 0.4494 36350TIP3 OH265623 5.460 7.213 3.000 -0.1340 0.1679 -0.3299 36350TIP3 H165624 5.401 7.147 2.964 -1.9528 0.1245 2.4412 36350TIP3 H265625 5.506 7.168 3.071 1.4446 0.9002 -0.8425 36351TIP3 OH265626 4.099 2.213 4.934 -0.3122 -0.6549 0.4327 36351TIP3 H165627 4.119 2.292 4.984 -2.9048 0.4548 -0.1570 36351TIP3 H265628 4.094 2.144 5.001 0.8602 -0.1495 1.0841 36352TIP3 OH265629 8.339 7.671 4.637 -0.4764 -0.6250 0.1869 36352TIP3 H165630 8.417 7.727 4.640 -0.5655 -0.4458 -0.5431 36352TIP3 H265631 8.266 7.732 4.646 -0.7029 -0.2067 -3.1387 36353TIP3 OH265632 1.570 2.770 3.032 -0.0603 -0.0820 0.1525 36353TIP3 H165633 1.518 2.728 3.101 1.0717 1.1446 1.8488 36353TIP3 H265634 1.597 2.854 3.070 2.1733 -0.1678 -1.0443 36354TIP3 OH265635 3.144 0.045 2.486 0.0823 -0.1878 0.3705 36354TIP3 H165636 3.207 -0.027 2.492 -0.2998 -0.8659 -2.3112 36354TIP3 H265637 3.066 0.012 2.530 0.5811 -0.6030 0.9547 36355TIP3 OH265638 2.349 2.062 3.379 -0.2320 -0.4421 -0.1744 36355TIP3 H165639 2.269 2.015 3.356 -0.4316 -0.2872 0.1974 36355TIP3 H265640 2.378 2.021 3.460 -0.7145 0.4389 0.4615 36356TIP3 OH265641 1.271 0.252 0.595 0.3157 -0.0837 -0.2158 36356TIP3 H165642 1.248 0.326 0.651 1.1068 -0.1465 0.2066 36356TIP3 H265643 1.250 0.282 0.506 -1.7893 -0.3126 0.1615 36357TIP3 OH265644 5.593 8.155 4.451 -0.1350 -0.2747 0.0670 36357TIP3 H165645 5.530 8.105 4.400 -0.2454 0.3884 -0.4604 36357TIP3 H265646 5.679 8.124 4.420 -0.2019 -0.1295 -0.2716 36358TIP3 OH265647 5.471 7.640 2.270 -0.2489 -0.0899 0.4628 36358TIP3 H165648 5.498 7.608 2.184 -0.6703 0.6800 0.0340 36358TIP3 H265649 5.423 7.567 2.310 0.5892 -0.7061 0.3509 36359TIP3 OH265650 3.616 4.189 2.501 0.4640 0.2427 -0.2583 36359TIP3 H165651 3.686 4.251 2.518 -0.2879 0.9703 0.2860 36359TIP3 H265652 3.555 4.201 2.574 -0.4156 -0.0953 -0.9173 36360TIP3 OH265653 4.780 11.473 2.616 -0.2461 0.1979 -0.6983 36360TIP3 H165654 4.758 11.411 2.686 -0.0569 0.8631 -0.0302 36360TIP3 H265655 4.875 11.477 2.618 -0.2938 1.4091 0.0883 36361TIP3 OH265656 0.205 5.811 3.992 -0.2132 0.4038 0.0520 36361TIP3 H165657 0.217 5.902 3.965 0.4584 0.1871 -0.4149 36361TIP3 H265658 0.289 5.788 4.033 -0.9701 0.5168 1.7260 36362TIP3 OH265659 0.176 2.842 4.882 -0.5828 0.1244 0.0801 36362TIP3 H165660 0.128 2.776 4.833 0.0491 -1.5875 1.6248 36362TIP3 H265661 0.265 2.837 4.848 -0.7046 0.7429 -0.3324 36363TIP3 OH265662 3.671 0.577 1.659 0.8214 0.2398 0.9763 36363TIP3 H165663 3.724 0.532 1.594 -0.2544 -0.2482 0.4157 36363TIP3 H265664 3.598 0.614 1.610 0.3944 0.5139 1.7912 36364TIP3 OH265665 9.882 11.138 10.678 -0.1796 -0.7344 -0.1941 36364TIP3 H165666 9.817 11.116 10.744 0.7848 0.4255 1.2210 36364TIP3 H265667 9.881 11.065 10.617 -1.5819 -1.5266 0.7306 36365TIP3 OH265668 5.952 2.997 4.057 -0.2194 0.0105 0.1692 36365TIP3 H165669 5.945 2.904 4.039 -1.1839 0.3657 -1.5236 36365TIP3 H265670 6.046 3.015 4.055 -0.0670 -0.7964 -0.2126 36366TIP3 OH265671 4.240 1.313 1.344 0.4393 -0.2363 -0.9171 36366TIP3 H165672 4.330 1.291 1.319 -0.3520 -2.1971 -2.3136 36366TIP3 H265673 4.194 1.229 1.344 -1.6529 0.8379 -1.3541 36367TIP3 OH265674 1.568 0.264 2.165 1.0411 -0.0634 1.0654 36367TIP3 H165675 1.554 0.295 2.254 -0.1705 -3.0388 2.0423 36367TIP3 H265676 1.499 0.199 2.151 0.1645 1.3975 -2.6845 36368TIP3 OH265677 6.342 10.688 13.536 0.2030 0.4456 -0.2208 36368TIP3 H165678 6.261 10.638 13.530 0.0676 0.5860 0.4112 36368TIP3 H265679 6.314 10.779 13.546 0.4101 0.3628 1.3518 36369TIP3 OH265680 1.088 8.907 2.210 0.1401 0.4706 0.0103 36369TIP3 H165681 1.103 8.869 2.296 0.4520 0.2283 -0.1476 36369TIP3 H265682 1.077 9.001 2.227 -1.2828 0.2400 0.4689 36370TIP3 OH265683 9.278 6.468 12.424 0.5257 0.0443 -0.1038 36370TIP3 H165684 9.248 6.510 12.505 0.6531 -1.2743 0.6471 36370TIP3 H265685 9.246 6.526 12.355 0.6996 1.3770 0.8897 36371TIP3 OH265686 0.876 4.437 3.924 -0.9198 -0.1603 -0.2841 36371TIP3 H165687 0.790 4.448 3.963 -0.4730 -1.2331 1.1377 36371TIP3 H265688 0.860 4.421 3.831 -2.2365 -0.1874 -0.0589 36372TIP3 OH265689 2.101 6.695 0.421 0.2626 -0.1095 0.0549 36372TIP3 H165690 2.126 6.641 0.346 3.5641 0.2586 0.7124 36372TIP3 H265691 2.083 6.632 0.490 0.5399 -0.4384 -0.1648 36373TIP3 OH265692 3.426 8.924 1.286 0.2076 -0.7313 -0.1054 36373TIP3 H165693 3.501 8.964 1.242 0.4141 -0.0694 0.8310 36373TIP3 H265694 3.366 8.903 1.215 0.8800 -0.4228 -0.7834 36374TIP3 OH265695 5.348 11.353 2.840 -0.3405 -0.1448 -0.5344 36374TIP3 H165696 5.311 11.334 2.753 1.9883 0.7056 -1.7910 36374TIP3 H265697 5.379 11.269 2.872 0.1547 -0.2233 -1.2114 36375TIP3 OH265698 4.666 9.729 0.831 0.0893 0.1795 0.2980 36375TIP3 H165699 4.601 9.725 0.761 0.1231 -1.5715 0.3337 36375TIP3 H265700 4.750 9.733 0.785 0.0528 0.5575 0.2568 36376TIP3 OH265701 0.195 5.407 1.651 -0.3806 0.2969 -0.0253 36376TIP3 H165702 0.173 5.324 1.694 0.9970 -0.4801 -0.7495 36376TIP3 H265703 0.115 5.431 1.604 -0.1719 -1.8411 -1.6672 36377TIP3 OH265704 6.045 5.199 1.694 0.5805 0.1444 0.1467 36377TIP3 H165705 5.970 5.144 1.670 0.5121 0.1539 0.3355 36377TIP3 H265706 6.110 5.182 1.626 1.0441 -1.1252 0.8803 36378TIP3 OH265707 3.461 10.883 4.330 -0.0392 0.1737 -0.5105 36378TIP3 H165708 3.435 10.821 4.398 -0.8072 -0.2332 -1.1555 36378TIP3 H265709 3.409 10.961 4.347 -0.0655 0.1539 -0.5031 36379TIP3 OH265710 3.634 1.709 3.975 -0.0976 0.7861 0.3638 36379TIP3 H165711 3.587 1.767 3.915 0.2948 -1.3022 -2.1355 36379TIP3 H265712 3.693 1.659 3.919 -0.7799 -2.4166 2.2502 36380TIP3 OH265713 5.366 11.358 3.495 -0.1977 -0.2763 -0.9875 36380TIP3 H165714 5.404 11.405 3.421 0.5451 1.2882 0.3401 36380TIP3 H265715 5.440 11.314 3.536 0.0420 1.6441 0.7823 36381TIP3 OH265716 1.129 10.132 12.936 0.1616 0.3276 0.7674 36381TIP3 H165717 1.139 10.057 12.994 -1.1229 0.6311 1.4162 36381TIP3 H265718 1.219 10.162 12.921 0.6110 -0.5843 1.4886 36382TIP3 OH265719 2.667 9.467 2.762 -0.0491 -0.0159 0.1681 36382TIP3 H165720 2.649 9.374 2.758 -2.6561 0.3875 0.6560 36382TIP3 H265721 2.756 9.476 2.727 0.6565 -2.7428 1.0058 36383TIP3 OH265722 6.708 8.044 12.240 0.5256 -0.3676 0.2337 36383TIP3 H165723 6.710 7.988 12.162 1.0043 0.5680 -0.4499 36383TIP3 H265724 6.787 8.019 12.288 0.2133 -0.9726 0.4359 36384TIP3 OH265725 3.609 6.156 1.565 -0.4195 -0.2060 0.1211 36384TIP3 H165726 3.667 6.106 1.507 -0.9778 0.2947 -0.9021 36384TIP3 H265727 3.627 6.121 1.652 0.7083 -0.7345 -0.2955 36385TIP3 OH265728 3.234 2.715 3.719 -0.3028 0.4440 0.0904 36385TIP3 H165729 3.254 2.770 3.644 -0.3234 0.3455 0.0136 36385TIP3 H265730 3.319 2.698 3.760 0.3536 -3.0381 -2.3001 36386TIP3 OH265731 1.817 7.480 8.398 0.2953 0.4619 -0.7204 36386TIP3 H165732 1.858 7.399 8.428 1.6279 1.3390 -0.0898 36386TIP3 H265733 1.724 7.458 8.389 0.7974 -1.4192 -1.6600 36387TIP3 OH265734 3.861 3.436 4.402 0.3694 0.5313 0.2979 36387TIP3 H165735 3.882 3.345 4.382 -0.4488 0.2532 0.6523 36387TIP3 H265736 3.861 3.440 4.498 -1.7405 0.3511 0.3531 36388TIP3 OH265737 3.666 11.000 0.577 0.3539 -0.3996 0.0301 36388TIP3 H165738 3.746 10.974 0.531 0.3386 0.4126 -0.4692 36388TIP3 H265739 3.642 10.923 0.628 1.2801 -0.7611 -0.0600 36389TIP3 OH265740 3.714 8.712 10.271 0.6775 0.0313 0.2964 36389TIP3 H165741 3.643 8.733 10.331 -1.5696 0.1920 -2.2056 36389TIP3 H265742 3.771 8.789 10.273 -0.2811 0.7453 0.9157 36390TIP3 OH265743 6.143 3.286 2.596 0.0364 0.6877 0.3995 36390TIP3 H165744 6.173 3.275 2.686 -0.8419 -0.0866 0.6047 36390TIP3 H265745 6.075 3.353 2.602 -0.3036 0.3461 0.3756 36391TIP3 OH265746 1.259 4.570 1.432 0.0676 -0.1552 -0.1510 36391TIP3 H165747 1.169 4.587 1.404 0.1177 0.3381 -0.0258 36391TIP3 H265748 1.288 4.653 1.472 0.5191 -0.3610 -0.0415 36392TIP3 OH265749 2.684 10.616 13.097 -0.0777 0.3051 -0.1037 36392TIP3 H165750 2.644 10.568 13.024 -1.8004 2.9152 -1.0172 36392TIP3 H265751 2.777 10.619 13.075 -0.2088 -0.9713 -0.9606 36393TIP3 OH265752 6.611 1.525 2.999 -0.0003 -0.1359 0.2904 36393TIP3 H165753 6.705 1.507 2.990 -0.0544 -1.3402 1.6842 36393TIP3 H265754 6.568 1.449 2.961 -0.3086 -1.2075 2.6002 36394TIP3 OH265755 11.291 1.680 1.575 0.2889 -0.3762 0.4453 36394TIP3 H165756 11.306 1.655 1.666 -1.1984 -1.8113 0.3411 36394TIP3 H265757 11.377 1.674 1.534 0.9481 0.1226 1.6966 36395TIP3 OH265758 11.140 4.394 3.065 0.4020 -0.1808 -0.0599 36395TIP3 H165759 11.136 4.420 3.157 -0.0319 -0.5049 0.0153 36395TIP3 H265760 11.140 4.299 3.066 0.4405 -0.1862 -0.3920 36396TIP3 OH265761 6.453 0.093 1.350 0.5995 0.3550 -0.0984 36396TIP3 H165762 6.366 0.124 1.326 0.4031 -1.2133 -1.6300 36396TIP3 H265763 6.495 0.072 1.267 1.7882 -0.5658 0.6956 36397TIP3 OH265764 0.639 0.981 8.809 -0.1118 0.9358 0.7206 36397TIP3 H165765 0.603 0.990 8.897 -0.8154 -0.1961 0.5665 36397TIP3 H265766 0.616 0.892 8.783 3.0110 0.0091 0.7209 36398TIP3 OH265767 6.900 10.669 0.612 -0.3598 -0.5233 -0.6165 36398TIP3 H165768 6.806 10.655 0.620 -0.3767 -0.4684 -0.7284 36398TIP3 H265769 6.933 10.590 0.569 -0.6181 0.2690 -2.3565 36399TIP3 OH265770 5.697 5.900 3.615 -0.4305 0.2356 -0.0397 36399TIP3 H165771 5.693 5.994 3.633 0.9006 0.3455 -0.1902 36399TIP3 H265772 5.791 5.880 3.618 -0.5389 -0.7205 -1.8968 36400TIP3 OH265773 5.548 2.106 3.755 -0.0780 -0.0920 -0.0868 36400TIP3 H165774 5.590 2.103 3.669 -0.9593 0.0802 -0.5344 36400TIP3 H265775 5.526 2.199 3.767 0.7173 0.0115 0.6700 36401TIP3 OH265776 8.870 2.987 4.681 -0.3250 0.5190 -0.2342 36401TIP3 H165777 8.798 3.018 4.626 -0.6310 0.6116 0.2149 36401TIP3 H265778 8.828 2.938 4.751 0.1900 -1.9099 -1.4981 36402TIP3 OH265779 4.947 2.094 3.856 0.2477 -0.1910 0.0480 36402TIP3 H165780 4.913 2.182 3.839 -0.8835 -0.4037 1.0900 36402TIP3 H265781 4.888 2.036 3.808 -0.3006 -0.5034 1.0708 36403TIP3 OH265782 7.507 1.324 3.663 0.4967 0.3223 0.0343 36403TIP3 H165783 7.439 1.291 3.605 1.1682 -0.4517 -0.3360 36403TIP3 H265784 7.462 1.344 3.745 -0.1165 -0.5603 -0.0734 36404TIP3 OH265785 2.687 2.320 3.647 0.3682 0.3054 0.3559 36404TIP3 H165786 2.596 2.290 3.649 0.3083 0.3407 -1.1476 36404TIP3 H265787 2.681 2.414 3.661 -0.0138 0.6029 -1.5364 36405TIP3 OH265788 10.897 11.014 4.433 -0.4891 0.3497 0.0961 36405TIP3 H165789 10.934 10.971 4.510 -0.1511 1.7077 0.7311 36405TIP3 H265790 10.925 10.961 4.359 0.1405 -0.3438 0.8150 36406TIP3 OH265791 3.153 6.636 1.991 0.4489 -0.3125 0.5313 36406TIP3 H165792 3.060 6.647 1.968 0.3101 0.1419 1.2752 36406TIP3 H265793 3.190 6.589 1.917 -0.7209 -1.9202 0.9062 36407TIP3 OH265794 4.639 10.442 11.649 0.4001 0.4245 -0.2055 36407TIP3 H165795 4.727 10.405 11.654 0.1629 -0.1897 -0.5516 36407TIP3 H265796 4.603 10.408 11.567 -0.8568 -0.8680 0.8535 36408TIP3 OH265797 3.991 1.942 4.295 -0.0978 -0.1001 -0.3914 36408TIP3 H165798 3.990 2.020 4.351 0.5116 0.6531 -1.3944 36408TIP3 H265799 3.899 1.920 4.283 -0.2461 -0.7696 1.5363 36409TIP3 OH265800 0.318 1.549 2.838 -0.8219 0.4533 0.7776 36409TIP3 H165801 0.298 1.630 2.792 -1.1752 0.1822 0.4374 36409TIP3 H265802 0.263 1.483 2.795 1.0460 -0.4032 -0.4287 36410TIP3 OH265803 2.736 3.121 3.864 -0.9144 0.1131 0.0769 36410TIP3 H165804 2.812 3.141 3.810 -1.2672 0.2491 -0.3759 36410TIP3 H265805 2.729 3.196 3.924 0.2344 -0.6251 1.1962 36411TIP3 OH265806 8.267 6.710 10.723 -0.0149 0.4261 -0.2640 36411TIP3 H165807 8.359 6.722 10.750 0.0120 -0.9294 0.3752 36411TIP3 H265808 8.269 6.717 10.628 1.4510 -3.0482 -0.6546 36412TIP3 OH265809 8.739 9.516 0.770 0.2093 -0.0454 0.3391 36412TIP3 H165810 8.759 9.500 0.862 0.2334 0.6474 0.4528 36412TIP3 H265811 8.726 9.610 0.763 -2.7145 -0.3638 0.2223 36413TIP3 OH265812 6.481 4.160 0.034 -0.6529 0.1836 0.2819 36413TIP3 H165813 6.548 4.135 -0.029 -0.1947 1.6630 0.1659 36413TIP3 H265814 6.527 4.167 0.117 -0.2661 2.8423 -0.0894 36414TIP3 OH265815 8.993 4.610 12.906 0.1523 -0.8979 -0.2472 36414TIP3 H165816 9.078 4.602 12.862 -0.2370 -0.2745 -1.1573 36414TIP3 H265817 8.964 4.699 12.885 -0.5987 -1.0092 0.2885 36415TIP3 OH265818 5.148 11.609 4.205 -0.5098 0.1359 0.3055 36415TIP3 H165819 5.212 11.647 4.265 0.4484 0.2849 -0.7992 36415TIP3 H265820 5.200 11.567 4.137 -1.5830 0.3253 -0.6594 36416TIP3 OH265821 1.015 1.185 12.052 -0.4194 0.1578 0.0520 36416TIP3 H165822 1.029 1.174 11.958 -0.9319 0.8595 -0.1243 36416TIP3 H265823 0.958 1.112 12.077 1.9103 -1.6356 0.4068 36417TIP3 OH265824 5.309 11.172 3.754 -0.0006 0.2503 -0.2267 36417TIP3 H165825 5.251 11.109 3.711 -0.4527 -0.0794 0.8439 36417TIP3 H265826 5.286 11.256 3.714 -1.8066 0.2544 0.7197 36418TIP3 OH265827 7.807 7.040 13.146 -0.0074 0.0741 -0.2165 36418TIP3 H165828 7.896 7.068 13.166 -0.4623 -0.0508 2.2414 36418TIP3 H265829 7.777 6.994 13.224 -2.5231 0.8249 -0.6389 36419TIP3 OH265830 10.321 2.000 11.149 0.2929 0.8882 -0.0186 36419TIP3 H165831 10.292 2.003 11.240 0.0370 -0.1974 -0.0502 36419TIP3 H265832 10.338 2.091 11.126 -0.6760 1.2854 0.7784 36420TIP3 OH265833 4.250 2.638 4.073 0.0021 0.1114 -0.3007 36420TIP3 H165834 4.235 2.731 4.054 -3.6390 -0.4284 -0.7545 36420TIP3 H265835 4.242 2.631 4.168 -1.4485 0.0731 -0.4054 36421TIP3 OH265836 6.528 3.053 3.217 0.1698 0.2308 -0.7992 36421TIP3 H165837 6.586 3.000 3.272 0.1745 0.2721 -0.7651 36421TIP3 H265838 6.529 3.140 3.257 -1.4253 -0.2355 0.3212 36422TIP3 OH265839 1.755 4.932 1.660 0.2855 -0.5498 -0.3726 36422TIP3 H165840 1.735 4.908 1.750 -1.7320 0.5892 -0.4635 36422TIP3 H265841 1.746 4.851 1.610 2.6308 -1.4820 0.5335 36423TIP3 OH265842 7.702 1.940 2.619 0.4839 -0.4121 0.3332 36423TIP3 H165843 7.630 1.877 2.617 0.7588 -0.7003 -0.7104 36423TIP3 H265844 7.757 1.911 2.692 0.2168 -0.9346 0.3331 36424TIP3 OH265845 3.174 5.951 0.643 -0.1703 0.1972 -0.3747 36424TIP3 H165846 3.192 5.879 0.704 -1.0890 0.5012 0.2800 36424TIP3 H265847 3.235 6.020 0.670 -1.1178 0.6236 0.7498 36425TIP3 OH265848 3.385 6.725 9.644 0.0679 0.4907 -0.2539 36425TIP3 H165849 3.392 6.698 9.736 -1.1304 -0.0891 -0.3049 36425TIP3 H265850 3.433 6.808 9.639 0.2337 0.4758 0.8755 36426TIP3 OH265851 6.608 1.451 3.347 -0.2319 0.2606 0.2992 36426TIP3 H165852 6.696 1.457 3.385 0.3447 -0.1698 -0.9155 36426TIP3 H265853 6.619 1.393 3.272 -1.7069 -0.3648 0.5408 36427TIP3 OH265854 4.580 11.542 2.121 -0.3403 -0.0745 -0.1098 36427TIP3 H165855 4.586 11.511 2.211 -0.2121 -1.3619 -0.5467 36427TIP3 H265856 4.509 11.605 2.122 0.3574 0.7405 1.1110 36428TIP3 OH265857 2.358 11.179 3.195 -0.2678 -0.2322 0.1912 36428TIP3 H165858 2.408 11.251 3.157 -1.3969 0.7296 0.4459 36428TIP3 H265859 2.271 11.216 3.211 -0.2006 -0.8971 2.6264 36429TIP3 OH265860 7.494 4.777 0.462 0.1907 -0.5340 -0.3619 36429TIP3 H165861 7.506 4.746 0.552 -1.3187 -1.6971 -0.5133 36429TIP3 H265862 7.577 4.817 0.439 1.3253 -2.0753 0.8364 36430TIP3 OH265863 1.838 2.834 2.783 0.8290 0.2064 -0.2315 36430TIP3 H165864 1.808 2.925 2.772 -0.4610 -0.3393 -1.7772 36430TIP3 H265865 1.798 2.788 2.709 -1.3190 -2.3040 2.2543 36431TIP3 OH265866 3.236 0.674 1.931 0.2042 -0.5647 -1.0227 36431TIP3 H165867 3.171 0.680 2.002 1.0140 1.5235 -0.3804 36431TIP3 H265868 3.227 0.584 1.898 -1.2616 -1.1177 0.6968 36432TIP3 OH265869 11.327 8.086 0.429 0.1709 -0.1196 -0.1347 36432TIP3 H165870 11.386 8.029 0.378 0.3364 -1.0831 1.0911 36432TIP3 H265871 11.283 8.140 0.363 0.2056 -1.4922 -1.3306 36433TIP3 OH265872 1.626 1.050 2.148 -0.2213 -0.1867 0.2092 36433TIP3 H165873 1.698 1.113 2.136 0.0180 -0.3926 0.5672 36433TIP3 H265874 1.588 1.042 2.060 -0.7913 1.0928 0.3198 36434TIP3 OH265875 6.527 8.475 12.451 -0.0242 0.3852 -0.2465 36434TIP3 H165876 6.441 8.433 12.447 -0.6317 1.2547 2.2665 36434TIP3 H265877 6.589 8.403 12.438 -1.0249 -0.0556 -3.5820 36435TIP3 OH265878 3.410 9.341 1.616 -0.2655 0.2622 -0.2030 36435TIP3 H165879 3.352 9.354 1.691 0.1021 0.7847 -0.0084 36435TIP3 H265880 3.382 9.406 1.552 1.6133 2.1801 0.7962 36436TIP3 OH265881 6.966 11.013 12.393 0.3267 -0.5728 -0.4462 36436TIP3 H165882 6.963 11.067 12.472 -2.0872 -1.2646 0.0173 36436TIP3 H265883 7.055 10.977 12.392 0.8613 0.5860 1.1660 36437TIP3 OH265884 0.526 7.890 13.494 0.6370 -0.2968 0.0132 36437TIP3 H165885 0.521 7.797 13.471 2.2823 -0.0988 -1.3441 36437TIP3 H265886 0.438 7.913 13.523 -0.7650 -1.4714 -2.9695 36438TIP3 OH265887 2.790 0.671 1.346 0.0589 -0.6125 0.7896 36438TIP3 H165888 2.707 0.623 1.348 0.3272 -1.3490 -1.8886 36438TIP3 H265889 2.847 0.617 1.291 0.8036 2.1033 -1.2888 36439TIP3 OH265890 10.064 9.937 1.705 -0.2397 0.3525 0.2112 36439TIP3 H165891 10.135 9.877 1.682 0.6957 1.4968 0.0762 36439TIP3 H265892 10.030 9.968 1.621 -0.9660 -0.2244 0.2716 36440TIP3 OH265893 7.799 1.678 13.347 0.4099 -0.1697 0.5197 36440TIP3 H165894 7.747 1.734 13.405 0.6658 -0.6717 1.2476 36440TIP3 H265895 7.734 1.624 13.302 0.0753 1.3980 -0.9744 36441TIP3 OH265896 2.648 1.791 1.628 -0.2535 -0.1685 -0.2078 36441TIP3 H165897 2.669 1.737 1.705 1.7936 -0.5237 -0.9542 36441TIP3 H265898 2.693 1.874 1.644 -1.0786 0.3019 -0.3306 36442TIP3 OH265899 0.023 1.194 2.392 0.3817 -0.2098 0.1688 36442TIP3 H165900 0.115 1.186 2.417 -0.0418 -0.9260 1.6148 36442TIP3 H265901 -0.025 1.193 2.475 -0.9991 -0.8339 -0.5998 36443TIP3 OH265902 4.775 9.712 3.988 -0.4053 -0.1305 0.3422 36443TIP3 H165903 4.725 9.780 4.033 0.1575 0.0263 0.7409 36443TIP3 H265904 4.806 9.655 4.058 0.3894 0.0531 0.1497 36444TIP3 OH265905 5.276 0.941 1.542 -0.0244 0.1984 0.1179 36444TIP3 H165906 5.279 0.847 1.557 0.8932 0.0071 -1.1887 36444TIP3 H265907 5.307 0.979 1.625 -2.5160 -0.5222 1.4669 36445TIP3 OH265908 3.461 7.813 1.823 -0.1676 0.0471 0.5417 36445TIP3 H165909 3.403 7.825 1.748 0.4079 -0.0215 0.0748 36445TIP3 H265910 3.526 7.749 1.793 1.5854 1.8856 0.1773 36446TIP3 OH265911 4.511 8.114 12.540 0.2554 -0.1484 -0.5801 36446TIP3 H165912 4.539 8.036 12.492 -0.1730 -1.3958 1.0739 36446TIP3 H265913 4.416 8.116 12.530 0.4236 1.3051 -2.2016 36447TIP3 OH265914 2.775 0.052 5.387 -0.0935 0.1523 -0.2109 36447TIP3 H165915 2.779 -0.034 5.346 1.2378 -0.3126 0.8216 36447TIP3 H265916 2.820 0.111 5.326 0.4329 -0.2138 -0.1804 36448TIP3 OH265917 6.412 2.159 12.661 0.9068 0.0086 0.1885 36448TIP3 H165918 6.466 2.229 12.625 0.6406 -0.7672 -1.8594 36448TIP3 H265919 6.325 2.176 12.625 1.0906 -2.0012 -1.3458 36449TIP3 OH265920 5.375 2.289 3.247 0.2660 0.8417 0.0797 36449TIP3 H165921 5.322 2.267 3.324 0.8437 1.2835 0.6187 36449TIP3 H265922 5.313 2.320 3.182 -0.4359 -1.1133 -0.2378 36450TIP3 OH265923 3.084 2.502 3.878 -0.0327 -0.0368 0.4083 36450TIP3 H165924 3.000 2.505 3.923 0.1104 -0.0530 0.6833 36450TIP3 H265925 3.082 2.575 3.817 -0.0697 0.2340 0.7330 36451TIP3 OH265926 7.498 9.877 1.789 0.0510 -0.2613 0.2462 36451TIP3 H165927 7.511 9.895 1.696 -1.6521 -0.7146 -0.1089 36451TIP3 H265928 7.515 9.961 1.832 0.1489 0.1363 -0.5456 36452TIP3 OH265929 5.586 9.166 1.204 -0.5507 -0.0975 -0.1076 36452TIP3 H165930 5.633 9.249 1.210 -2.1107 0.9228 -1.0079 36452TIP3 H265931 5.651 9.102 1.177 0.4968 1.0300 -0.3064 36453TIP3 OH265932 7.207 0.568 2.799 0.0328 -0.2643 0.3895 36453TIP3 H165933 7.222 0.638 2.736 -0.4726 -0.9731 -0.5322 36453TIP3 H265934 7.112 0.560 2.806 0.0835 -0.9319 0.4007 36454TIP3 OH265935 3.997 10.731 1.221 -0.2918 0.3869 0.2028 36454TIP3 H165936 4.040 10.807 1.259 0.4720 -0.5682 1.3207 36454TIP3 H265937 3.975 10.757 1.132 0.4233 1.7236 0.4011 36455TIP3 OH265938 8.023 8.991 12.684 -0.5231 0.6576 -0.3562 36455TIP3 H165939 7.928 8.989 12.700 -0.5455 0.0259 -0.5626 36455TIP3 H265940 8.031 8.993 12.589 -0.3152 -1.1171 -0.4084 36456TIP3 OH265941 0.120 9.233 4.102 0.3003 0.1179 -0.2690 36456TIP3 H165942 0.208 9.267 4.084 0.4800 0.3463 0.9843 36456TIP3 H265943 0.066 9.271 4.033 0.7062 2.0767 0.4228 36457TIP3 OH265944 6.395 9.213 10.473 0.9907 0.5784 -0.2784 36457TIP3 H165945 6.321 9.208 10.412 -0.1712 0.2199 1.1109 36457TIP3 H265946 6.441 9.130 10.461 0.4392 0.2645 -0.2653 36458TIP3 OH265947 1.781 3.893 1.927 -0.3473 0.2007 0.1251 36458TIP3 H165948 1.693 3.893 1.965 -0.5302 -0.5348 -0.2882 36458TIP3 H265949 1.767 3.882 1.833 0.2063 -0.6416 0.1249 36459TIP3 OH265950 7.003 10.508 2.987 0.2197 -0.3305 0.0056 36459TIP3 H165951 6.950 10.445 2.937 -0.5061 0.0252 0.3033 36459TIP3 H265952 7.070 10.455 3.029 -0.0153 -0.8261 -0.2327 36460TIP3 OH265953 4.952 4.771 2.995 -0.8109 0.2437 -0.2128 36460TIP3 H165954 4.979 4.817 3.075 -2.1108 1.4578 -0.4507 36460TIP3 H265955 5.022 4.790 2.933 0.2248 -0.7250 0.6077 36461TIP3 OH265956 2.290 7.637 3.282 0.2793 -0.7636 0.0875 36461TIP3 H165957 2.280 7.719 3.234 0.2524 -1.1506 -0.5770 36461TIP3 H265958 2.384 7.627 3.294 0.2197 0.2138 1.6841 36462TIP3 OH265959 7.024 5.007 4.760 -0.0314 -0.4404 -0.3179 36462TIP3 H165960 7.023 5.034 4.851 -1.6347 -1.8625 0.1486 36462TIP3 H265961 7.099 4.946 4.754 2.1681 2.1294 -0.8414 36463TIP3 OH265962 4.257 8.998 0.913 -0.0642 0.4422 -0.7217 36463TIP3 H165963 4.318 9.052 0.864 0.8352 -2.4672 -3.1505 36463TIP3 H265964 4.192 8.970 0.848 -0.4077 -1.4093 0.3331 36464TIP3 OH265965 7.045 8.881 4.343 0.3587 -0.2877 0.0014 36464TIP3 H165966 6.999 8.901 4.425 0.7446 -1.0949 0.4169 36464TIP3 H265967 7.136 8.867 4.369 0.6301 0.1631 -0.6692 36465TIP3 OH265968 0.919 0.732 0.894 -0.1009 -0.1099 -0.8559 36465TIP3 H165969 0.957 0.820 0.891 0.2337 -0.2766 -2.1708 36465TIP3 H265970 0.824 0.748 0.895 -0.0501 0.2672 -1.4685 36466TIP3 OH265971 0.796 2.476 13.389 -0.3460 0.2660 -0.3593 36466TIP3 H165972 0.793 2.401 13.330 2.3048 -0.9093 0.8004 36466TIP3 H265973 0.889 2.502 13.388 -0.5572 1.2819 1.9477 36467TIP3 OH265974 3.568 5.039 13.611 -0.0759 0.1147 0.3354 36467TIP3 H165975 3.516 5.050 13.532 0.7230 -1.1527 -0.4116 36467TIP3 H265976 3.615 5.122 13.621 -0.3146 0.3495 -0.4280 36468TIP3 OH265977 0.000 0.160 0.534 -0.2452 0.4811 0.4414 36468TIP3 H165978 -0.006 0.066 0.554 -3.1158 0.5843 0.4588 36468TIP3 H265979 0.037 0.199 0.614 1.5357 -0.6431 0.2214 36469TIP3 OH265980 1.894 5.163 0.136 -0.4100 0.7040 -0.2678 36469TIP3 H165981 1.959 5.096 0.160 -0.2172 0.8719 -0.3237 36469TIP3 H265982 1.832 5.116 0.080 -1.7825 -0.1201 1.8278 36470TIP3 OH265983 3.171 1.553 13.523 -0.3159 0.1180 0.2555 36470TIP3 H165984 3.194 1.462 13.543 -0.0071 0.1076 -0.1118 36470TIP3 H265985 3.192 1.602 13.602 1.0179 0.1049 -0.0634 36471TIP3 OH265986 0.488 0.212 3.978 0.2265 -0.4345 0.5367 36471TIP3 H165987 0.525 0.204 3.890 0.4613 1.0526 0.4844 36471TIP3 H265988 0.520 0.134 4.024 -0.7240 -1.7664 -0.9610 36472TIP3 OH265989 0.245 11.593 0.834 -0.2087 0.1049 -0.2756 36472TIP3 H165990 0.244 11.506 0.873 -0.9709 0.1982 -0.0737 36472TIP3 H265991 0.210 11.581 0.746 1.7641 -0.1513 -1.0794 36473TIP3 OH265992 10.418 3.495 1.484 0.0591 0.4854 -0.6530 36473TIP3 H165993 10.459 3.419 1.443 1.1310 0.2428 0.7746 36473TIP3 H265994 10.337 3.508 1.435 -0.5943 -2.1231 -0.4029 36474TIP3 OH265995 2.967 9.942 0.846 0.1874 0.0298 -0.5083 36474TIP3 H165996 2.999 9.856 0.818 1.6141 0.5716 -0.6433 36474TIP3 H265997 2.934 9.983 0.767 1.5888 0.4597 -0.8926 36475TIP3 OH265998 3.388 10.116 8.862 0.0334 0.5732 0.3867 36475TIP3 H165999 3.483 10.116 8.875 -0.0168 0.9637 0.8010 36475TIP3 H266000 3.370 10.035 8.814 0.4590 -0.0178 1.1988 36476TIP3 OH266001 6.247 1.813 12.436 0.6197 -0.1890 -0.6938 36476TIP3 H166002 6.177 1.759 12.400 -0.3780 0.3066 0.4143 36476TIP3 H266003 6.313 1.816 12.367 0.1223 -1.7175 -1.2820 36477TIP3 OH266004 3.866 0.509 5.254 -0.1224 -0.0374 -0.6686 36477TIP3 H166005 3.788 0.467 5.217 -0.3700 -0.1852 -0.0005 36477TIP3 H266006 3.835 0.595 5.283 0.1398 0.1970 -1.0766 36478TIP3 OH266007 0.058 5.776 3.464 0.5450 0.0896 -0.5119 36478TIP3 H166008 0.086 5.693 3.425 -0.3261 -1.9135 2.6788 36478TIP3 H266009 0.108 5.782 3.545 -0.3766 2.0100 -0.0297 36479TIP3 OH266010 4.884 0.165 4.993 -0.4993 0.4499 0.5768 36479TIP3 H166011 4.862 0.095 4.932 -2.5387 0.0095 1.7241 36479TIP3 H266012 4.859 0.246 4.948 -2.6221 0.0915 1.0012 36480TIP3 OH266013 4.451 10.250 2.508 0.2838 0.1594 0.1750 36480TIP3 H166014 4.496 10.328 2.541 0.9487 -0.0066 -0.3212 36480TIP3 H266015 4.462 10.185 2.577 0.6320 0.1858 0.1473 36481TIP3 OH266016 4.321 3.196 0.397 0.7579 -0.6653 0.1212 36481TIP3 H166017 4.336 3.174 0.305 -1.7673 -0.6018 -0.3775 36481TIP3 H266018 4.299 3.289 0.396 -0.1355 -0.8549 0.6495 36482TIP3 OH266019 8.180 0.553 1.746 -0.3508 0.0497 0.6093 36482TIP3 H166020 8.122 0.576 1.673 -0.4280 1.4517 1.0912 36482TIP3 H266021 8.163 0.620 1.812 -0.1380 -1.0803 1.8566 36483TIP3 OH266022 6.010 8.670 2.639 -0.0611 0.3800 0.4497 36483TIP3 H166023 6.060 8.596 2.604 0.2740 0.5790 0.4973 36483TIP3 H266024 6.071 8.744 2.634 -0.5739 0.7686 -0.0869 36484TIP3 OH266025 0.132 10.799 3.492 0.3968 0.2634 -0.5519 36484TIP3 H166026 0.122 10.710 3.527 -0.2954 1.0293 1.2976 36484TIP3 H266027 0.062 10.807 3.428 -1.1086 0.2388 1.0078 36485TIP3 OH266028 10.371 9.571 2.832 0.6732 -0.0644 0.3727 36485TIP3 H166029 10.304 9.586 2.765 -0.7036 0.3746 1.7785 36485TIP3 H266030 10.451 9.554 2.782 -0.7932 -2.3218 -1.4463 36486TIP3 OH266031 4.942 5.517 3.290 0.0087 -0.3448 -0.5775 36486TIP3 H166032 4.993 5.586 3.248 -0.5214 -0.1779 -0.9434 36486TIP3 H266033 4.876 5.564 3.342 0.1193 -0.5659 -0.2298 36487TIP3 OH266034 2.773 5.374 3.154 0.0876 0.2408 0.1056 36487TIP3 H166035 2.770 5.419 3.069 -2.1306 0.4601 0.2249 36487TIP3 H266036 2.752 5.283 3.132 -2.4875 0.6396 0.5162 36488TIP3 OH266037 3.064 10.106 3.409 0.0321 0.1170 0.1404 36488TIP3 H166038 3.014 10.181 3.375 -1.9904 -1.6346 -1.0494 36488TIP3 H266039 3.113 10.073 3.334 -0.5580 -0.8317 0.1513 36489TIP3 OH266040 6.095 1.950 1.800 -0.1342 -0.2568 0.4024 36489TIP3 H166041 6.058 2.004 1.730 -0.8470 -1.1716 0.0674 36489TIP3 H266042 6.045 1.974 1.878 1.1125 1.2704 0.7945 36490TIP3 OH266043 4.885 8.756 3.798 -0.3473 0.5238 0.5945 36490TIP3 H166044 4.812 8.818 3.801 0.4441 1.5540 -0.5537 36490TIP3 H266045 4.885 8.724 3.708 -0.4157 -0.7727 1.0396 36491TIP3 OH266046 5.555 10.693 2.529 0.5841 -0.2748 0.3288 36491TIP3 H166047 5.502 10.644 2.591 -0.3059 -0.6717 -0.7142 36491TIP3 H266048 5.585 10.628 2.465 0.7860 0.2483 -0.1225 36492TIP3 OH266049 6.478 8.087 12.090 -0.1373 0.2993 0.0861 36492TIP3 H166050 6.490 8.170 12.043 0.2298 -0.1108 -0.5761 36492TIP3 H266051 6.520 8.100 12.175 0.0194 0.7548 -0.0607 36493TIP3 OH266052 8.739 5.146 0.475 -0.1506 -0.0887 -0.0947 36493TIP3 H166053 8.658 5.194 0.456 -1.2537 -1.5615 0.6260 36493TIP3 H266054 8.716 5.054 0.459 1.5819 -0.4965 -0.4725 36494TIP3 OH266055 0.014 9.468 1.792 -0.0466 0.3184 -0.0488 36494TIP3 H166056 -0.024 9.417 1.862 -0.5570 0.1096 -0.4757 36494TIP3 H266057 0.104 9.485 1.821 -0.1446 -0.0629 0.4899 36495TIP3 OH266058 2.877 6.814 1.229 0.3216 -0.4808 -0.2579 36495TIP3 H166059 2.812 6.884 1.236 -0.1892 -0.8210 -1.4274 36495TIP3 H266060 2.832 6.736 1.261 0.2859 -0.6261 -0.6498 36496TIP3 OH266061 7.385 10.105 12.600 -0.1507 0.4226 -0.2702 36496TIP3 H166062 7.320 10.108 12.530 -0.1027 -0.4447 -0.3661 36496TIP3 H266063 7.375 10.188 12.646 -0.7918 0.6260 -0.7630 36497TIP3 OH266064 11.498 10.455 0.307 0.2897 0.1885 0.0695 36497TIP3 H166065 11.567 10.390 0.288 1.8425 1.5591 0.7697 36497TIP3 H266066 11.497 10.461 0.402 -0.5135 0.5067 0.0464 36498TIP3 OH266067 6.848 9.554 1.852 -0.4212 0.5102 0.2255 36498TIP3 H166068 6.886 9.512 1.774 -0.8521 -0.7562 0.6707 36498TIP3 H266069 6.770 9.598 1.819 -0.4258 0.2484 -0.1278 36499TIP3 OH266070 1.467 11.170 3.845 -0.6660 0.4949 0.2188 36499TIP3 H166071 1.418 11.240 3.888 0.7017 0.6376 1.6407 36499TIP3 H266072 1.410 11.094 3.852 -1.5222 1.1074 0.0309 36500TIP3 OH266073 4.882 9.741 0.284 -0.0815 -0.2158 -0.4302 36500TIP3 H166074 4.955 9.802 0.298 -1.3321 1.4144 -0.6841 36500TIP3 H266075 4.922 9.665 0.241 1.4646 0.6002 -0.5201 36501TIP3 OH266076 1.508 7.299 10.074 -0.1444 -0.2181 -0.0239 36501TIP3 H166077 1.603 7.301 10.072 -0.0666 -1.9549 0.6715 36501TIP3 H266078 1.481 7.356 10.001 1.3879 0.6967 0.0843 36502TIP3 OH266079 4.043 7.207 4.861 0.1328 -0.4803 0.5121 36502TIP3 H166080 4.041 7.205 4.957 -0.8965 0.7965 0.5505 36502TIP3 H266081 3.971 7.265 4.837 -0.0664 -1.3237 -1.0702 36503TIP3 OH266082 11.540 7.948 12.032 0.3214 -0.8007 0.4455 36503TIP3 H166083 11.575 7.866 11.999 2.1317 -0.3836 1.1986 36503TIP3 H266084 11.534 7.936 12.127 2.4465 0.5138 0.8170 36504TIP3 OH266085 9.488 1.230 0.578 -0.0619 -0.4091 -0.1333 36504TIP3 H166086 9.573 1.201 0.545 -0.0530 -0.3097 -0.1993 36504TIP3 H266087 9.502 1.321 0.603 -0.1463 -0.3961 -0.1342 36505TIP3 OH266088 10.659 2.132 13.039 0.1909 0.1250 0.2505 36505TIP3 H166089 10.607 2.059 13.071 -1.0098 -0.3190 -2.4567 36505TIP3 H266090 10.720 2.093 12.976 0.0317 1.3303 -0.6903 36506TIP3 OH266091 4.515 4.553 3.040 0.1861 0.4098 0.3122 36506TIP3 H166092 4.527 4.477 2.983 1.1400 -1.6348 3.0242 36506TIP3 H266093 4.437 4.532 3.091 -0.7015 2.2314 -0.2316 36507TIP3 OH266094 1.447 4.237 12.552 0.0379 -0.1433 -0.2503 36507TIP3 H166095 1.461 4.149 12.517 0.3817 -0.6287 1.0366 36507TIP3 H266096 1.523 4.252 12.608 -0.6663 0.4381 0.5729 36508TIP3 OH266097 10.591 0.195 4.603 0.2836 -0.2186 -0.4388 36508TIP3 H166098 10.583 0.288 4.585 1.5853 -0.4524 -2.5382 36508TIP3 H266099 10.641 0.190 4.684 -0.8793 0.8783 0.3878 36509TIP3 OH266100 10.079 11.394 4.413 0.5402 0.2529 -0.1765 36509TIP3 H166101 10.020 11.445 4.468 0.0014 0.4903 -0.9603 36509TIP3 H266102 10.154 11.375 4.469 -1.0117 -1.5671 1.4471 36510TIP3 OH266103 5.740 3.983 11.558 -0.2384 -0.4151 -0.2042 36510TIP3 H166104 5.649 3.997 11.584 -0.8143 -1.8070 -1.3576 36510TIP3 H266105 5.764 3.900 11.599 0.9980 0.5852 1.2135 36511TIP3 OH266106 5.706 1.807 13.534 -0.6589 0.2032 -0.3156 36511TIP3 H166107 5.655 1.726 13.544 -1.2022 0.0682 -3.2245 36511TIP3 H266108 5.656 1.859 13.472 0.5655 2.0684 0.1735 36512TIP3 OH266109 2.810 4.302 4.204 0.7418 0.1445 -0.1228 36512TIP3 H166110 2.856 4.280 4.122 -1.2355 0.8568 -1.5045 36512TIP3 H266111 2.824 4.396 4.214 2.5768 -0.2553 1.4553 36513TIP3 OH266112 3.337 2.115 1.411 -0.1181 -0.9878 0.3787 36513TIP3 H166113 3.355 2.080 1.498 -0.3617 -1.0915 0.3890 36513TIP3 H266114 3.407 2.178 1.395 1.3522 -2.7269 -0.3636 36514TIP3 OH266115 2.674 4.603 0.393 -0.5344 0.4668 0.4492 36514TIP3 H166116 2.768 4.586 0.396 -0.5162 0.6625 1.2843 36514TIP3 H266117 2.650 4.590 0.301 0.9256 3.8614 -0.5636 36515TIP3 OH266118 8.288 7.458 1.816 0.4701 -0.2037 -0.4433 36515TIP3 H166119 8.196 7.485 1.813 0.1096 -1.3748 -0.5567 36515TIP3 H266120 8.299 7.403 1.739 1.5718 0.8015 -1.0254 36516TIP3 OH266121 10.016 4.143 0.001 1.1563 0.0193 -0.3483 36516TIP3 H166122 10.016 4.104 0.088 0.6409 -0.0594 -0.3826 36516TIP3 H266123 9.949 4.094 -0.047 0.3882 1.0479 -0.3470 36517TIP3 OH266124 3.860 3.317 4.650 -0.0985 -0.5477 0.6695 36517TIP3 H166125 3.853 3.339 4.743 2.0048 0.5600 0.6146 36517TIP3 H266126 3.952 3.295 4.637 0.3470 2.1957 -1.6971 36518TIP3 OH266127 0.345 4.884 3.014 0.5998 -0.4742 0.2474 36518TIP3 H166128 0.316 4.811 2.959 2.0618 -0.5919 -0.3981 36518TIP3 H266129 0.304 4.867 3.099 0.8222 -2.0170 0.0780 36519TIP3 OH266130 0.572 0.706 13.251 -0.2687 0.1090 -0.4803 36519TIP3 H166131 0.519 0.647 13.197 0.5921 -0.8012 -0.3534 36519TIP3 H266132 0.613 0.649 13.316 0.0596 0.9501 0.0664 36520TIP3 OH266133 2.757 5.628 2.107 0.5461 0.9430 -0.1653 36520TIP3 H166134 2.778 5.635 2.014 -3.3182 2.5305 -1.1191 36520TIP3 H266135 2.752 5.718 2.137 -0.5116 0.5306 0.9701 36521TIP3 OH266136 4.394 0.188 1.787 0.2332 0.0527 0.1301 36521TIP3 H166137 4.485 0.218 1.785 0.7730 -1.4632 0.0618 36521TIP3 H266138 4.361 0.216 1.872 -0.3251 3.4624 -1.0739 36522TIP3 OH266139 4.003 0.378 8.519 -0.6728 -0.6580 0.1992 36522TIP3 H166140 4.060 0.311 8.482 -0.8491 -0.6446 -0.1034 36522TIP3 H266141 3.923 0.330 8.543 -0.2243 -0.8296 1.3947 36523TIP3 OH266142 4.935 11.444 4.218 -0.3693 -0.1898 -0.2334 36523TIP3 H166143 5.009 11.504 4.229 -0.1388 -0.3641 -0.7669 36523TIP3 H266144 4.915 11.413 4.306 -0.9818 1.2425 0.1537 36524TIP3 OH266145 1.220 2.323 1.417 0.1332 0.1730 -0.3094 36524TIP3 H166146 1.222 2.342 1.324 0.1390 1.1826 -0.1205 36524TIP3 H266147 1.128 2.311 1.438 0.3053 -3.0920 -0.9796 36525TIP3 OH266148 6.164 10.135 3.346 0.2413 -0.0366 -0.1688 36525TIP3 H166149 6.236 10.134 3.409 0.4861 2.8778 -0.2517 36525TIP3 H266150 6.146 10.228 3.332 -1.3308 -0.6158 -2.6738 36526TIP3 OH266151 11.406 2.458 2.731 -0.2994 0.0257 0.5740 36526TIP3 H166152 11.501 2.462 2.740 -0.0752 0.8315 -1.6937 36526TIP3 H266153 11.390 2.382 2.675 -1.0226 -0.1171 0.9543 36527TIP3 OH266154 3.794 11.410 5.161 -0.7460 0.0922 -0.3197 36527TIP3 H166155 3.854 11.454 5.102 0.2972 -0.1191 0.5422 36527TIP3 H266156 3.707 11.437 5.133 -0.3695 -0.8912 -2.6528 36528TIP3 OH266157 8.378 7.265 3.509 -0.4171 0.3160 -0.2261 36528TIP3 H166158 8.295 7.266 3.557 -1.0536 -2.0218 -1.1145 36528TIP3 H266159 8.441 7.228 3.571 -0.9098 -1.3176 -0.6423 36529TIP3 OH266160 4.521 0.549 0.079 0.7198 0.6150 -0.2545 36529TIP3 H166161 4.590 0.576 0.140 1.7942 -1.3435 -0.5152 36529TIP3 H266162 4.557 0.472 0.035 -1.3518 0.0016 -0.9858 36530TIP3 OH266163 5.747 10.026 5.034 -0.3277 -0.4954 0.3451 36530TIP3 H166164 5.720 9.939 5.063 -2.0411 0.3912 1.6067 36530TIP3 H266165 5.687 10.047 4.963 0.1998 -0.4130 -0.0796 36531TIP3 OH266166 3.176 11.441 9.299 0.4904 0.1381 0.5661 36531TIP3 H166167 3.129 11.410 9.377 -1.7104 -0.9145 -1.0560 36531TIP3 H266168 3.195 11.533 9.317 -3.2761 0.9927 0.9687 36532TIP3 OH266169 8.868 1.943 1.926 -0.1461 0.1879 -0.0482 36532TIP3 H166170 8.916 1.863 1.910 0.8213 0.0063 3.0857 36532TIP3 H266171 8.885 1.963 2.018 -4.7145 1.0194 0.8546 36533TIP3 OH266172 10.642 5.038 1.683 -0.1365 -0.1354 -0.7424 36533TIP3 H166173 10.601 5.124 1.666 -2.0093 -0.6228 0.9277 36533TIP3 H266174 10.704 5.027 1.611 -2.1021 1.2312 -2.8076 36534TIP3 OH266175 3.140 3.110 3.276 -0.2859 -0.1847 0.2730 36534TIP3 H166176 3.097 3.034 3.236 1.5218 -1.1811 0.1042 36534TIP3 H266177 3.151 3.085 3.368 1.3024 -0.6362 -0.0113 36535TIP3 OH266178 3.311 1.219 9.925 -0.2094 -0.1422 -0.1388 36535TIP3 H166179 3.306 1.310 9.894 1.5404 -0.4336 -1.3802 36535TIP3 H266180 3.304 1.166 9.846 -0.2608 -1.0756 0.4761 36536TIP3 OH266181 7.053 6.623 9.130 0.2621 0.0055 0.5023 36536TIP3 H166182 6.985 6.635 9.196 0.1425 0.1690 0.3505 36536TIP3 H266183 7.121 6.686 9.155 -0.1639 0.6852 -0.0273 36537TIP3 OH266184 7.836 0.894 13.515 -0.0015 -0.2150 -0.3774 36537TIP3 H166185 7.914 0.948 13.527 0.2149 -0.0810 -2.1264 36537TIP3 H266186 7.839 0.831 13.587 -0.1255 1.8950 1.5922 36538TIP3 OH266187 7.276 11.376 2.451 -0.0377 -0.5748 -0.5878 36538TIP3 H166188 7.198 11.427 2.474 0.1944 0.5529 -2.1071 36538TIP3 H266189 7.263 11.291 2.494 0.1258 1.0753 3.0778 36539TIP3 OH266190 3.539 10.579 10.987 0.1727 0.0748 0.2363 36539TIP3 H166191 3.493 10.496 10.998 -0.3528 -0.1245 -2.6519 36539TIP3 H266192 3.470 10.645 10.995 0.3547 0.1487 1.2214 36540TIP3 OH266193 10.478 4.457 2.998 0.4652 0.7405 -0.0559 36540TIP3 H166194 10.465 4.364 2.981 1.3530 0.1488 2.0669 36540TIP3 H266195 10.571 4.473 2.979 1.2800 0.2413 2.8653 36541TIP3 OH266196 5.116 1.036 4.273 0.0872 -0.3434 0.4076 36541TIP3 H166197 5.171 1.100 4.229 -0.9059 0.9035 0.9189 36541TIP3 H266198 5.134 1.048 4.366 -0.5066 -0.4355 0.5385 36542TIP3 OH266199 10.487 10.209 1.172 -0.0275 0.2535 0.1377 36542TIP3 H166200 10.524 10.252 1.250 -2.1845 2.7783 -0.0562 36542TIP3 H266201 10.500 10.273 1.102 -0.7522 -0.7039 -0.8894 36543TIP3 OH266202 10.237 8.820 3.102 0.4201 -0.3604 -0.2992 36543TIP3 H166203 10.271 8.803 3.014 0.4596 0.2579 -0.4090 36543TIP3 H266204 10.221 8.733 3.139 0.8962 -0.6321 -0.7235 36544TIP3 OH266205 7.794 4.514 12.830 0.2367 0.0109 0.7867 36544TIP3 H166206 7.832 4.585 12.881 1.0598 0.4985 -0.4519 36544TIP3 H266207 7.755 4.557 12.754 -2.0548 -0.5720 1.5485 36545TIP3 OH266208 5.425 9.598 1.507 0.5813 -0.2179 0.5838 36545TIP3 H166209 5.354 9.647 1.547 1.1717 -0.5765 2.1717 36545TIP3 H266210 5.470 9.661 1.450 0.4536 0.6850 1.4622 36546TIP3 OH266211 3.626 9.467 4.477 0.3780 0.0506 0.7311 36546TIP3 H166212 3.642 9.379 4.442 1.9567 0.5197 0.1656 36546TIP3 H266213 3.552 9.456 4.537 -0.3176 -1.3995 -0.3267 36547TIP3 OH266214 8.503 9.594 13.453 -0.5693 -0.5765 -0.0701 36547TIP3 H166215 8.530 9.552 13.535 -2.6871 -1.0810 0.4532 36547TIP3 H266216 8.530 9.532 13.385 4.1089 1.2565 -0.2287 36548TIP3 OH266217 4.995 1.153 1.655 0.0693 0.1439 0.5440 36548TIP3 H166218 5.060 1.206 1.701 0.5712 -0.4688 0.5533 36548TIP3 H266219 5.035 1.133 1.570 0.0071 -0.4637 0.6537 36549TIP3 OH266220 7.914 11.138 2.609 0.1968 -0.4845 0.4929 36549TIP3 H166221 7.933 11.045 2.624 -1.3998 -0.9135 0.0477 36549TIP3 H266222 8.000 11.180 2.606 0.9303 -1.8636 1.2024 36550TIP3 OH266223 9.078 4.634 1.753 0.5091 -0.2245 -0.6554 36550TIP3 H166224 9.169 4.604 1.753 -0.1544 -2.3669 -0.6382 36550TIP3 H266225 9.053 4.636 1.661 0.5544 0.3651 -0.6611 36551TIP3 OH266226 4.552 0.467 2.527 0.3311 0.5045 -0.1386 36551TIP3 H166227 4.576 0.513 2.607 0.8569 0.7708 -0.4391 36551TIP3 H266228 4.544 0.375 2.553 -2.5766 0.9437 0.8690 36552TIP3 OH266229 1.129 9.329 3.919 1.0003 0.1996 0.1535 36552TIP3 H166230 1.049 9.277 3.922 0.9213 0.2793 -0.4839 36552TIP3 H266231 1.200 9.265 3.925 0.9006 0.0246 -0.4901 36553TIP3 OH266232 7.638 9.725 4.476 -0.3093 0.4324 0.3477 36553TIP3 H166233 7.613 9.633 4.474 -0.1906 0.3757 1.0873 36553TIP3 H266234 7.556 9.773 4.485 -0.3313 0.3695 0.4836 36554TIP3 OH266235 4.848 1.488 3.455 -0.0527 -0.5847 0.1644 36554TIP3 H166236 4.800 1.569 3.474 -0.0582 -0.1827 -1.3948 36554TIP3 H266237 4.800 1.448 3.383 -0.1029 -2.0628 0.9806 36555TIP3 OH266238 5.358 3.589 4.375 -0.4234 0.4689 0.1439 36555TIP3 H166239 5.363 3.666 4.318 0.2360 -0.3011 -0.8739 36555TIP3 H266240 5.270 3.592 4.412 -0.7358 1.1943 -0.6390 36556TIP3 OH266241 4.921 3.463 11.670 0.0069 -0.4786 0.2463 36556TIP3 H166242 4.836 3.452 11.713 0.1813 -1.6685 0.3378 36556TIP3 H266243 4.969 3.524 11.726 -0.5289 -0.3707 0.5941 36557TIP3 OH266244 10.381 2.377 2.611 0.0255 -0.3578 0.0116 36557TIP3 H166245 10.293 2.352 2.581 -0.7478 1.6279 0.4591 36557TIP3 H266246 10.365 2.434 2.686 1.6495 1.0762 -0.6774 36558TIP3 OH266247 6.768 7.363 13.356 0.0232 -0.1394 0.5121 36558TIP3 H166248 6.844 7.306 13.366 1.0798 1.0971 -0.1249 36558TIP3 H266249 6.715 7.321 13.288 0.5074 -0.6449 0.4397 36559TIP3 OH266250 8.563 1.192 1.360 0.5626 0.3963 0.4814 36559TIP3 H166251 8.478 1.169 1.399 0.5754 -0.0100 0.2751 36559TIP3 H266252 8.557 1.286 1.344 0.6939 0.6352 1.7844 36560TIP3 OH266253 11.541 1.763 3.348 -0.4370 0.2137 0.1171 36560TIP3 H166254 11.465 1.706 3.365 -1.6710 2.0244 0.9292 36560TIP3 H266255 11.503 1.844 3.314 1.3676 0.1141 -2.4607 36561TIP3 OH266256 7.995 9.468 1.713 -0.0395 -0.6279 -0.2952 36561TIP3 H166257 8.025 9.458 1.622 0.4226 0.2877 -0.2526 36561TIP3 H266258 7.924 9.405 1.721 1.0577 -1.9896 -0.7710 36562TIP3 OH266259 10.053 9.429 9.684 -0.1152 -0.6011 -0.6985 36562TIP3 H166260 10.052 9.357 9.621 0.8626 0.8418 -2.4569 36562TIP3 H266261 9.992 9.494 9.647 -0.9487 -0.4673 0.8268 36563TIP3 OH266262 8.580 11.560 1.811 0.5260 0.0209 -0.5332 36563TIP3 H166263 8.496 11.585 1.848 0.8097 0.0235 0.1245 36563TIP3 H266264 8.631 11.640 1.811 0.9200 -0.2175 0.1687 36564TIP3 OH266265 1.043 1.424 2.140 -0.1620 -0.8047 0.3588 36564TIP3 H166266 1.133 1.410 2.166 -0.1192 0.3713 0.9154 36564TIP3 H266267 1.049 1.466 2.054 -0.1968 -1.2658 0.1305 36565TIP3 OH266268 9.293 8.634 11.869 0.2658 -0.2214 -0.3236 36565TIP3 H166269 9.299 8.655 11.776 -0.4066 -1.9120 -0.7832 36565TIP3 H266270 9.204 8.661 11.894 0.1694 -0.4877 -0.3750 36566TIP3 OH266271 3.408 3.681 4.056 -0.7617 0.4570 -0.5232 36566TIP3 H166272 3.377 3.676 3.966 1.4557 -1.1335 -1.2962 36566TIP3 H266273 3.472 3.753 4.055 -0.0832 -0.1377 -0.4513 36567TIP3 OH266274 1.441 9.308 2.283 -0.7565 0.3902 -0.1770 36567TIP3 H166275 1.424 9.226 2.237 -0.9723 0.3737 -0.0679 36567TIP3 H266276 1.530 9.299 2.317 -0.6613 0.3313 -0.4406 36568TIP3 OH266277 9.218 8.930 0.480 -0.1630 -0.6582 -0.1363 36568TIP3 H166278 9.134 8.958 0.515 -0.5295 -1.3507 -0.4329 36568TIP3 H266279 9.276 9.005 0.492 -0.5479 -0.5280 1.0156 36569TIP3 OH266280 11.206 2.546 11.013 -0.1298 -0.4553 0.0893 36569TIP3 H166281 11.263 2.594 10.953 1.5205 -1.9452 0.4232 36569TIP3 H266282 11.226 2.454 10.997 -0.8164 -0.9290 1.8185 36570TIP3 OH266283 5.371 0.747 3.822 -0.4443 0.0943 0.0783 36570TIP3 H166284 5.334 0.675 3.772 -1.8740 0.2520 0.8457 36570TIP3 H266285 5.442 0.707 3.873 -0.6300 -0.5775 -0.1772 36571TIP3 OH266286 7.465 11.178 11.386 -0.4214 -0.1582 0.5503 36571TIP3 H166287 7.514 11.142 11.461 -0.3055 -0.1946 0.4569 36571TIP3 H266288 7.412 11.248 11.424 -1.6270 -1.2594 0.9714 36572TIP3 OH266289 0.670 10.178 1.437 -0.3281 -0.2544 -0.8047 36572TIP3 H166290 0.696 10.098 1.390 -0.7149 -0.4752 -0.6448 36572TIP3 H266291 0.753 10.224 1.453 -0.2137 0.0332 -2.0781 36573TIP3 OH266292 10.607 4.139 12.149 0.4521 0.4573 0.5497 36573TIP3 H166293 10.656 4.058 12.157 1.7902 0.9536 -1.7259 36573TIP3 H266294 10.663 4.197 12.097 0.3835 3.5614 3.5559 36574TIP3 OH266295 4.706 9.321 1.218 -0.5608 0.1365 -0.0097 36574TIP3 H166296 4.795 9.291 1.236 0.9369 1.3095 -4.2962 36574TIP3 H266297 4.651 9.247 1.242 1.9633 -2.1275 -0.6721 36575TIP3 OH266298 5.315 6.787 0.032 -0.1131 -0.1068 -0.2336 36575TIP3 H166299 5.238 6.732 0.016 1.4798 -2.3825 -0.6630 36575TIP3 H266300 5.288 6.875 0.007 -1.6171 -1.3468 -3.5516 36576TIP3 OH266301 3.705 2.039 2.121 -0.2742 0.0034 0.0220 36576TIP3 H166302 3.661 1.983 2.057 -0.2511 1.3245 -1.2099 36576TIP3 H266303 3.798 2.020 2.109 -0.2399 0.5531 -0.6745 36577TIP3 OH266304 3.353 1.821 2.239 0.0106 -0.0869 -0.1275 36577TIP3 H166305 3.371 1.828 2.333 0.0563 1.8205 -0.2361 36577TIP3 H266306 3.381 1.905 2.203 1.4681 -1.3337 -2.1291 36578TIP3 OH266307 1.862 1.795 5.143 -0.4645 -0.0924 -0.2986 36578TIP3 H166308 1.947 1.834 5.161 0.2758 -1.8026 0.1304 36578TIP3 H266309 1.803 1.837 5.206 0.0107 1.1697 -0.6527 36579TIP3 OH266310 5.734 9.796 2.998 -0.2816 -0.7981 0.2109 36579TIP3 H166311 5.829 9.789 3.005 -0.2038 -0.5960 -0.5825 36579TIP3 H266312 5.710 9.732 2.931 -0.5447 0.1321 -0.5940 36580TIP3 OH266313 9.057 6.439 4.839 -0.0741 0.2672 -0.1008 36580TIP3 H166314 9.068 6.345 4.846 -0.5776 0.1803 -0.3882 36580TIP3 H266315 9.098 6.475 4.918 -1.5079 -0.3318 0.9639 36581TIP3 OH266316 10.394 5.688 11.691 -0.2370 0.4798 0.5650 36581TIP3 H166317 10.300 5.695 11.674 -0.3109 1.6879 1.3157 36581TIP3 H266318 10.433 5.761 11.643 0.5301 -0.8652 -0.9545 36582TIP3 OH266319 0.562 3.539 2.247 0.5145 0.5622 -0.3984 36582TIP3 H166320 0.647 3.502 2.270 -0.7191 -1.5751 1.1371 36582TIP3 H266321 0.545 3.508 2.158 1.8276 2.0752 -1.2290 36583TIP3 OH266322 3.333 5.466 3.152 -0.2946 -0.0682 -0.0598 36583TIP3 H166323 3.270 5.519 3.200 -0.2807 1.8259 -1.9825 36583TIP3 H266324 3.369 5.525 3.086 2.1344 -1.6003 -0.2554 36584TIP3 OH266325 4.359 10.150 4.086 0.4990 0.7598 0.5773 36584TIP3 H166326 4.355 10.065 4.130 -0.2326 0.8216 0.6427 36584TIP3 H266327 4.357 10.214 4.158 0.9090 0.8406 0.5215 36585TIP3 OH266328 6.907 3.451 1.172 0.6239 -0.0249 0.2120 36585TIP3 H166329 6.845 3.499 1.118 1.3920 -1.0923 -1.7225 36585TIP3 H266330 6.958 3.519 1.216 -1.0212 0.8628 0.8471 36586TIP3 OH266331 7.184 5.733 2.819 -0.2386 0.4584 0.3828 36586TIP3 H166332 7.186 5.761 2.728 0.3855 0.1296 0.2869 36586TIP3 H266333 7.256 5.781 2.860 -2.3691 2.9657 1.4379 36587TIP3 OH266334 5.207 9.797 3.420 -0.1691 -0.5729 0.4823 36587TIP3 H166335 5.144 9.815 3.351 -0.2343 -1.3945 0.3170 36587TIP3 H266336 5.181 9.854 3.492 0.7008 1.2811 -0.6038 36588TIP3 OH266337 4.289 4.985 3.356 0.3898 -0.1865 -0.0796 36588TIP3 H166338 4.376 4.992 3.318 0.9193 -0.0033 1.1047 36588TIP3 H266339 4.234 5.041 3.302 0.7537 -1.1722 -1.5150 36589TIP3 OH266340 8.328 9.957 1.343 -0.0133 0.9384 -0.2758 36589TIP3 H166341 8.238 9.960 1.310 -0.0174 0.4309 -0.3146 36589TIP3 H266342 8.359 10.047 1.337 -0.7697 1.2579 0.4290 36590TIP3 OH266343 10.686 0.578 0.081 -0.6775 -0.5198 0.0967 36590TIP3 H166344 10.678 0.519 0.156 2.4936 -2.6322 -0.9857 36590TIP3 H266345 10.772 0.618 0.092 -0.8199 0.3238 -1.6126 36591TIP3 OH266346 7.887 10.931 1.115 0.3549 -0.0602 -0.6194 36591TIP3 H166347 7.863 10.958 1.204 0.6951 -2.6933 0.3611 36591TIP3 H266348 7.829 10.858 1.095 0.8962 -0.0938 -2.2215 36592TIP3 OH266349 3.975 2.453 2.826 -0.3304 -0.0040 0.3164 36592TIP3 H166350 4.023 2.448 2.744 0.0411 4.0503 0.0882 36592TIP3 H266351 3.885 2.430 2.803 0.4929 -2.9667 -0.2442 36593TIP3 OH266352 4.187 2.743 0.665 -0.0774 -0.4653 -0.3111 36593TIP3 H166353 4.263 2.687 0.649 -0.2834 -1.0044 0.5487 36593TIP3 H266354 4.217 2.831 0.642 0.9556 -0.6036 0.4521 36594TIP3 OH266355 9.872 2.998 4.938 -0.2384 0.1652 -0.0697 36594TIP3 H166356 9.899 3.089 4.929 1.2264 -0.1860 0.5687 36594TIP3 H266357 9.776 3.001 4.929 -0.3248 1.8891 0.9218 36595TIP3 OH266358 6.869 2.854 4.168 -0.1589 -0.5477 0.2758 36595TIP3 H166359 6.873 2.875 4.075 -0.5590 1.0926 0.5981 36595TIP3 H266360 6.908 2.767 4.175 1.1570 -0.1185 -1.2352 36596TIP3 OH266361 6.570 1.227 3.568 0.2252 -0.0737 -0.0934 36596TIP3 H166362 6.540 1.227 3.659 -1.5392 -0.0630 -0.6289 36596TIP3 H266363 6.509 1.286 3.523 0.8245 -0.3841 -1.3565 36597TIP3 OH266364 5.841 0.586 3.853 -0.5855 -0.3749 -0.0173 36597TIP3 H166365 5.894 0.532 3.912 -0.2874 -0.3481 -0.2527 36597TIP3 H266366 5.892 0.588 3.771 -0.1021 1.0488 0.2746 36598TIP3 OH266367 6.437 2.500 4.446 0.0459 -0.5538 -0.2962 36598TIP3 H166368 6.347 2.529 4.465 0.0219 0.4626 -1.7353 36598TIP3 H266369 6.426 2.413 4.408 -0.4361 -0.1234 -1.1946 36599TIP3 OH266370 4.342 11.356 9.294 0.0662 0.3718 -0.4287 36599TIP3 H166371 4.284 11.369 9.369 -0.1452 -0.1399 -0.5031 36599TIP3 H266372 4.332 11.264 9.271 -3.0052 1.2746 -3.6131 36600TIP3 OH266373 6.205 6.825 0.748 0.2599 -0.9377 -0.8636 36600TIP3 H166374 6.171 6.851 0.833 0.6383 -1.0982 -0.6625 36600TIP3 H266375 6.181 6.733 0.739 -1.4911 -0.4611 -1.7756 36601TIP3 OH266376 8.501 10.677 2.106 -0.3773 0.3984 0.3097 36601TIP3 H166377 8.441 10.658 2.178 -2.1824 0.2335 -1.1797 36601TIP3 H266378 8.468 10.625 2.033 2.1169 -0.4005 -0.3710 36602TIP3 OH266379 0.903 9.750 1.945 -0.4476 -0.1912 0.3670 36602TIP3 H166380 0.872 9.670 1.904 0.1619 -0.5465 0.5815 36602TIP3 H266381 0.824 9.792 1.980 -0.8098 -0.5200 -0.0466 36603TIP3 OH266382 8.580 3.340 12.089 0.6856 0.1274 0.3632 36603TIP3 H166383 8.534 3.386 12.159 -1.3377 -0.8768 -0.2125 36603TIP3 H266384 8.518 3.340 12.015 1.2547 -1.9892 -0.1952 36604TIP3 OH266385 7.282 3.437 1.090 -0.0887 -0.0935 0.0524 36604TIP3 H166386 7.365 3.390 1.079 0.6055 1.1788 -0.5437 36604TIP3 H266387 7.241 3.397 1.166 1.7225 0.0991 1.2100 36605TIP3 OH266388 4.284 4.064 3.290 -0.3144 -0.0976 -0.1837 36605TIP3 H166389 4.334 4.062 3.371 -1.5850 -2.1259 0.6358 36605TIP3 H266390 4.344 4.100 3.225 1.4280 -0.3743 1.2104 36606TIP3 OH266391 6.487 1.956 3.707 -0.0762 0.1014 0.8175 36606TIP3 H166392 6.572 1.941 3.665 -0.0440 -0.7278 1.1544 36606TIP3 H266393 6.425 1.905 3.654 -0.3064 0.4144 0.7835 36607TIP3 OH266394 2.059 2.716 2.002 -0.6030 -0.1052 -0.7625 36607TIP3 H166395 1.995 2.645 2.002 1.6015 -2.2447 -0.5685 36607TIP3 H266396 2.117 2.696 1.928 2.2133 -0.7349 1.4174 36608TIP3 OH266397 11.246 3.322 4.152 0.9747 0.0992 0.1509 36608TIP3 H166398 11.261 3.243 4.101 2.1520 -0.4208 1.2658 36608TIP3 H266399 11.312 3.320 4.221 0.8431 1.9061 0.3873 36609TIP3 OH266400 1.433 6.546 3.298 -0.6538 0.1711 -0.6528 36609TIP3 H166401 1.431 6.640 3.283 -0.6579 -0.1099 -2.7065 36609TIP3 H266402 1.506 6.514 3.245 -0.7012 -0.9947 -0.0556 36610TIP3 OH266403 5.367 2.399 4.707 -0.5684 0.0023 0.8013 36610TIP3 H166404 5.404 2.478 4.747 -1.0867 -0.2688 1.8440 36610TIP3 H266405 5.333 2.348 4.781 1.4249 -2.1165 0.3635 36611TIP3 OH266406 7.451 2.810 1.962 -0.1786 -0.1596 0.0700 36611TIP3 H166407 7.462 2.724 1.922 -0.3577 -0.4100 0.5499 36611TIP3 H266408 7.511 2.867 1.914 -0.0865 -0.5424 -0.2747 36612TIP3 OH266409 7.682 0.532 10.798 -0.0413 -0.0696 -0.0928 36612TIP3 H166410 7.649 0.460 10.851 -1.0479 0.6379 0.2731 36612TIP3 H266411 7.708 0.599 10.862 0.7336 -0.0318 -0.4336 36613TIP3 OH266412 4.449 4.737 10.199 0.3779 0.5014 0.0288 36613TIP3 H166413 4.404 4.787 10.132 -0.2606 -0.9109 -0.6474 36613TIP3 H266414 4.520 4.794 10.229 0.0818 1.5256 -1.1554 36614TIP3 OH266415 0.416 10.986 4.729 -0.1226 -0.4490 -0.2971 36614TIP3 H166416 0.423 10.921 4.799 -1.8411 -1.4195 -0.9622 36614TIP3 H266417 0.332 11.029 4.744 -0.4456 -0.5656 -1.6455 36615TIP3 OH266418 11.361 0.296 0.780 0.1685 0.3687 -0.3390 36615TIP3 H166419 11.412 0.347 0.843 0.7328 -0.1738 -0.3429 36615TIP3 H266420 11.343 0.358 0.709 1.1121 0.4870 -0.4899 36616TIP3 OH266421 7.504 5.493 13.223 -0.0381 -0.2820 -0.0267 36616TIP3 H166422 7.514 5.586 13.242 0.1092 -0.2513 -0.2496 36616TIP3 H266423 7.416 5.472 13.252 0.3721 -0.3643 1.2188 36617TIP3 OH266424 9.712 2.988 4.349 -0.0038 -0.6704 0.1080 36617TIP3 H166425 9.678 2.912 4.302 0.8189 -0.0325 -1.5826 36617TIP3 H266426 9.727 2.956 4.438 -1.4167 -1.9686 -0.0773 36618TIP3 OH266427 3.916 11.559 1.548 -0.4151 -0.8428 -0.3448 36618TIP3 H166428 3.911 11.623 1.618 -0.4370 -0.3232 -0.8148 36618TIP3 H266429 3.904 11.610 1.468 -1.1061 -1.5253 -0.6894 36619TIP3 OH266430 8.654 0.186 1.742 -0.5751 -0.3373 -0.7262 36619TIP3 H166431 8.728 0.208 1.686 1.0308 -0.1583 1.3342 36619TIP3 H266432 8.587 0.155 1.682 0.6685 0.7829 -2.8105 36620TIP3 OH266433 3.102 11.277 3.687 0.4555 -0.0362 0.5490 36620TIP3 H166434 3.029 11.216 3.693 -0.0556 0.6329 1.3902 36620TIP3 H266435 3.180 11.223 3.700 0.0563 -0.6105 0.5901 36621TIP3 OH266436 4.010 8.600 12.731 0.1088 0.2193 0.2739 36621TIP3 H166437 3.952 8.674 12.709 -0.4202 -0.1473 0.4038 36621TIP3 H266438 4.029 8.560 12.646 -0.4210 -0.0865 0.2918 36622TIP3 OH266439 7.569 3.041 4.086 0.3473 -0.4349 0.5821 36622TIP3 H166440 7.595 3.045 4.178 2.0150 0.7923 0.0939 36622TIP3 H266441 7.627 2.976 4.047 -1.8281 -2.6196 0.7913 36623TIP3 OH266442 4.851 4.741 2.220 -0.2370 -0.1175 -0.1835 36623TIP3 H166443 4.858 4.796 2.142 0.1567 0.9029 0.5458 36623TIP3 H266444 4.797 4.792 2.281 0.1742 -0.5132 0.5305 36624TIP3 OH266445 0.952 4.294 9.615 -0.3057 -0.2127 0.1215 36624TIP3 H166446 1.009 4.355 9.662 -0.2359 -0.2533 0.0905 36624TIP3 H266447 0.924 4.232 9.682 0.3780 -0.7030 -0.0291 36625TIP3 OH266448 3.978 9.885 1.531 -0.4320 0.0656 0.0246 36625TIP3 H166449 3.888 9.853 1.539 0.1473 -1.4816 0.8077 36625TIP3 H266450 3.978 9.935 1.450 -2.3210 1.2840 0.6955 36626TIP3 OH266451 5.357 6.814 1.251 0.2043 -0.4369 -0.4743 36626TIP3 H166452 5.382 6.881 1.187 0.0470 0.3428 0.2704 36626TIP3 H266453 5.262 6.805 1.239 -0.3423 1.6974 1.4465 36627TIP3 OH266454 7.383 0.181 0.838 -0.5547 0.4789 -0.3330 36627TIP3 H166455 7.479 0.186 0.835 -0.4344 -1.3701 -1.0461 36627TIP3 H266456 7.354 0.272 0.843 1.1974 1.1741 -1.8335 36628TIP3 OH266457 11.326 5.999 3.353 -0.1388 -0.0145 -0.1590 36628TIP3 H166458 11.235 5.973 3.341 -0.1434 0.2022 -0.6513 36628TIP3 H266459 11.371 5.918 3.376 -0.4556 -0.1197 0.1004 36629TIP3 OH266460 6.809 4.736 4.228 -0.1078 -0.9528 -0.3306 36629TIP3 H166461 6.900 4.762 4.219 -0.2330 -0.9068 -1.6948 36629TIP3 H266462 6.808 4.674 4.301 0.6329 0.7529 1.2019 36630TIP3 OH266463 6.241 2.003 3.930 0.1129 -0.3322 0.2892 36630TIP3 H166464 6.326 2.042 3.913 -0.2620 0.0799 -0.7463 36630TIP3 H266465 6.234 1.932 3.866 -0.0077 -0.8624 0.8812 36631TIP3 OH266466 4.788 8.466 4.577 0.3750 0.3156 -0.1025 36631TIP3 H166467 4.836 8.528 4.633 -2.1067 2.0111 0.3044 36631TIP3 H266468 4.808 8.495 4.488 1.2266 0.0703 -0.0076 36632TIP3 OH266469 8.383 7.575 0.716 0.3779 -0.1201 0.1869 36632TIP3 H166470 8.395 7.494 0.765 1.0289 -1.0703 -1.4595 36632TIP3 H266471 8.317 7.554 0.650 0.7783 0.5712 -0.4546 36633TIP3 OH266472 4.008 3.502 11.297 0.0151 0.3530 0.5338 36633TIP3 H166473 4.079 3.444 11.272 -0.4506 -0.5718 1.2814 36633TIP3 H266474 3.938 3.444 11.327 -0.5504 1.2865 1.1023 36634TIP3 OH266475 10.328 9.336 1.114 0.3283 -0.2370 -0.3168 36634TIP3 H166476 10.258 9.280 1.146 1.4988 -0.6871 1.6244 36634TIP3 H266477 10.292 9.425 1.118 -0.1644 -0.4688 0.5552 36635TIP3 OH266478 3.460 3.985 0.574 0.4798 -0.5587 -0.8319 36635TIP3 H166479 3.449 4.033 0.491 1.5463 1.6046 0.1765 36635TIP3 H266480 3.377 3.999 0.620 0.5574 -0.1752 -0.7996 36636TIP3 OH266481 0.350 0.828 3.405 -0.4226 0.7933 -0.1358 36636TIP3 H166482 0.323 0.753 3.353 0.3045 0.5014 -0.0953 36636TIP3 H266483 0.307 0.816 3.490 0.1489 0.1175 0.0658 36637TIP3 OH266484 3.675 11.406 1.595 0.3319 0.0620 -0.1278 36637TIP3 H166485 3.703 11.324 1.635 -0.4524 -0.1540 0.0011 36637TIP3 H266486 3.756 11.449 1.568 0.7411 -0.8672 -0.4149 36638TIP3 OH266487 5.994 3.509 2.644 -1.2833 -0.0307 0.4514 36638TIP3 H166488 5.995 3.467 2.730 1.2458 1.2768 1.1669 36638TIP3 H266489 6.032 3.596 2.659 0.1837 -0.1240 -2.1152 36639TIP3 OH266490 5.881 9.909 0.860 0.7760 -0.2738 0.3387 36639TIP3 H166491 5.957 9.897 0.804 2.0113 -1.0942 2.0786 36639TIP3 H266492 5.849 9.820 0.878 0.9969 -0.1200 1.6416 36640TIP3 OH266493 9.934 1.429 2.805 -0.3616 -0.4936 -0.1330 36640TIP3 H166494 9.981 1.346 2.815 -1.3052 -1.1112 -0.6528 36640TIP3 H266495 9.891 1.442 2.890 0.3179 -0.1863 0.1716 36641TIP3 OH266496 2.753 4.912 13.294 0.4484 -0.2456 -0.6117 36641TIP3 H166497 2.676 4.964 13.271 0.5308 0.1224 -0.0616 36641TIP3 H266498 2.719 4.823 13.302 0.1446 -0.1419 -0.7102 36642TIP3 OH266499 4.799 4.012 12.803 -0.3721 -0.0647 -0.0046 36642TIP3 H166500 4.768 3.989 12.716 -0.5011 -1.7519 0.4409 36642TIP3 H266501 4.873 3.953 12.819 -0.8046 -0.2880 1.2998 36643TIP3 OH266502 10.534 1.007 4.315 0.0825 0.4351 -0.0509 36643TIP3 H166503 10.621 1.021 4.353 -0.3202 1.8721 0.4100 36643TIP3 H266504 10.483 1.084 4.343 -1.3142 -0.3435 -0.3687 36644TIP3 OH266505 5.949 3.985 4.442 -0.0956 -0.5882 0.0408 36644TIP3 H166506 6.024 3.973 4.383 1.8226 2.2714 1.6527 36644TIP3 H266507 5.985 3.972 4.529 -1.4035 1.0946 0.8821 36645TIP3 OH266508 0.365 4.279 2.072 0.1237 -0.1871 -0.1975 36645TIP3 H166509 0.407 4.281 2.158 -0.3135 0.0192 0.0161 36645TIP3 H266510 0.325 4.366 2.063 -0.0160 -0.2830 -0.5151 36646TIP3 OH266511 2.741 8.561 3.507 -0.5899 -0.0174 0.2031 36646TIP3 H166512 2.832 8.587 3.521 -0.4611 -0.3169 -0.0689 36646TIP3 H266513 2.725 8.491 3.571 -0.3309 -0.6367 -0.4035 36647TIP3 OH266514 6.894 8.830 4.115 -0.0025 -0.8284 -0.0773 36647TIP3 H166515 6.942 8.877 4.184 -0.3492 -0.4805 -0.0721 36647TIP3 H266516 6.948 8.753 4.097 1.4336 0.3965 -1.2401 36648TIP3 OH266517 3.033 5.056 2.076 0.3889 0.0128 -0.2342 36648TIP3 H166518 3.011 5.148 2.060 -0.1036 0.0801 0.7341 36648TIP3 H266519 3.093 5.059 2.151 1.0502 -0.4065 -0.7366 36649TIP3 OH266520 1.104 6.390 2.298 0.4402 0.2582 0.0050 36649TIP3 H166521 1.133 6.367 2.210 1.9706 -1.2037 0.8098 36649TIP3 H266522 1.014 6.358 2.303 0.5180 -0.1324 -0.8634 36650TIP3 OH266523 8.468 4.987 3.704 0.2953 0.4495 0.6484 36650TIP3 H166524 8.403 4.999 3.634 -0.5029 -0.2144 1.2654 36650TIP3 H266525 8.507 5.074 3.715 -1.1179 1.0721 0.8862 36651TIP3 OH266526 8.670 7.056 0.067 0.4939 0.2204 -0.2224 36651TIP3 H166527 8.590 7.054 0.120 -0.3220 0.2769 -1.3999 36651TIP3 H266528 8.640 7.088 -0.018 2.1399 2.2806 -0.0967 36652TIP3 OH266529 8.211 11.580 3.980 0.8574 0.1052 -0.2912 36652TIP3 H166530 8.260 11.499 3.991 0.8569 0.0599 -0.6156 36652TIP3 H266531 8.251 11.622 3.904 1.2397 0.6906 0.2161 36653TIP3 OH266532 8.553 6.715 10.298 0.2068 0.3447 0.4959 36653TIP3 H166533 8.524 6.664 10.373 1.2975 0.0277 0.7267 36653TIP3 H266534 8.531 6.661 10.222 1.3754 -0.5202 0.7399 36654TIP3 OH266535 5.914 2.113 3.158 0.5259 0.3554 0.0626 36654TIP3 H166536 5.949 2.101 3.070 -0.1740 1.7727 -0.4415 36654TIP3 H266537 5.819 2.117 3.146 0.4369 0.8301 0.8387 36655TIP3 OH266538 7.930 10.993 0.701 -0.5715 0.8734 -0.1335 36655TIP3 H166539 7.999 10.945 0.748 -1.0889 1.3931 1.2121 36655TIP3 H266540 7.971 11.019 0.619 1.0468 1.6325 0.8403 36656TIP3 OH266541 10.058 0.499 4.259 -0.3361 -0.4819 0.3992 36656TIP3 H166542 10.120 0.445 4.210 1.2387 1.4668 0.0981 36656TIP3 H266543 10.112 0.547 4.321 -1.8581 -0.2798 1.6310 36657TIP3 OH266544 11.526 3.519 4.490 0.1619 -0.2522 0.1220 36657TIP3 H166545 11.596 3.555 4.435 -0.5771 0.8308 -0.1460 36657TIP3 H266546 11.555 3.537 4.579 0.6366 -0.6132 0.0468 36658TIP3 OH266547 0.120 11.155 1.775 0.6838 -0.3758 0.0684 36658TIP3 H166548 0.145 11.062 1.772 0.3217 -0.4622 -0.5585 36658TIP3 H266549 0.027 11.154 1.800 0.4295 -0.2388 -0.8399 36659TIP3 OH266550 2.921 4.411 1.633 0.3214 -0.8696 0.1943 36659TIP3 H166551 2.867 4.332 1.622 -0.6166 -0.0539 -1.4090 36659TIP3 H266552 3.004 4.390 1.590 -0.5932 -0.4000 -1.9588 36660TIP3 OH266553 9.701 11.242 3.289 -0.1380 -0.1260 -0.1893 36660TIP3 H166554 9.653 11.321 3.312 -0.6556 -0.9222 1.6915 36660TIP3 H266555 9.655 11.172 3.336 1.4410 -1.2653 -0.2515 36661TIP3 OH266556 10.109 9.714 0.828 0.5601 -0.5790 0.3804 36661TIP3 H166557 10.182 9.745 0.774 0.8700 0.1653 1.2047 36661TIP3 H266558 10.066 9.648 0.773 1.9530 -1.1746 -0.0605 36662TIP3 OH266559 2.115 2.983 0.100 -0.3765 -0.4516 -0.1016 36662TIP3 H166560 2.083 2.961 0.012 -1.4906 -1.0046 0.4081 36662TIP3 H266561 2.055 3.051 0.131 0.3286 0.1134 0.0319 36663TIP3 OH266562 3.161 10.576 12.296 -0.8331 0.0446 -0.1075 36663TIP3 H166563 3.246 10.589 12.338 -0.9318 0.1114 0.0722 36663TIP3 H266564 3.128 10.664 12.281 -0.8572 0.0190 -0.2048 36664TIP3 OH266565 10.193 2.345 0.319 -0.2584 -0.2818 -0.3167 36664TIP3 H166566 10.107 2.308 0.342 -0.1763 -0.1009 0.2845 36664TIP3 H266567 10.229 2.284 0.255 -1.2600 0.1576 -1.3376 36665TIP3 OH266568 4.407 1.095 1.560 0.3337 0.0310 0.8327 36665TIP3 H166569 4.374 1.131 1.642 -1.3648 1.2981 -0.3484 36665TIP3 H266570 4.474 1.157 1.531 -0.3886 0.5973 0.3509 36666TIP3 OH266571 4.757 10.580 13.272 0.7715 -0.6090 0.1259 36666TIP3 H166572 4.739 10.523 13.197 1.4752 0.2621 -0.7239 36666TIP3 H266573 4.723 10.665 13.245 -0.2218 -0.5809 1.3637 36667TIP3 OH266574 6.095 9.020 1.193 0.3665 0.1481 0.3806 36667TIP3 H166575 6.103 9.104 1.149 1.5969 -0.6997 -1.1105 36667TIP3 H266576 6.150 8.961 1.143 -0.2138 -1.4951 1.5728 36668TIP3 OH266577 2.033 4.761 0.895 -0.0470 0.3334 -0.3809 36668TIP3 H166578 1.945 4.732 0.871 0.9121 -1.5759 -1.9041 36668TIP3 H266579 2.022 4.806 0.978 -2.4154 -0.1139 -0.3850 36669TIP3 OH266580 6.043 1.902 5.222 -0.1894 -0.2756 -0.3697 36669TIP3 H166581 6.127 1.858 5.210 0.1945 0.3845 -0.0790 36669TIP3 H266582 5.984 1.832 5.253 -0.0637 -1.0071 -1.7108 36670TIP3 OH266583 1.148 10.625 11.973 -0.0448 -0.7432 -0.3944 36670TIP3 H166584 1.104 10.545 12.005 -1.8828 0.5831 0.6370 36670TIP3 H266585 1.221 10.637 12.033 -0.5919 -0.9310 0.3352 36671TIP3 OH266586 0.147 5.353 3.075 -0.1571 0.3416 0.1537 36671TIP3 H166587 0.067 5.302 3.086 0.6432 -0.9334 0.3509 36671TIP3 H266588 0.217 5.292 3.098 0.8452 1.6159 0.6092 36672TIP3 OH266589 4.941 10.236 1.162 -0.7026 0.1885 0.0099 36672TIP3 H166590 4.868 10.196 1.209 0.5246 2.0168 3.9396 36672TIP3 H266591 4.901 10.302 1.106 -2.2027 -0.9799 -0.3519 36673TIP3 OH266592 9.618 7.914 0.988 0.1971 0.3196 0.3956 36673TIP3 H166593 9.528 7.927 0.959 -0.5053 0.0378 2.3173 36673TIP3 H266594 9.671 7.960 0.923 -1.2766 0.0391 -1.0702 36674TIP3 OH266595 6.153 5.573 2.664 -0.1994 -0.3664 0.3127 36674TIP3 H166596 6.167 5.505 2.731 0.1432 -0.2900 0.3228 36674TIP3 H266597 6.077 5.543 2.615 -1.2525 0.2057 1.5314 36675TIP3 OH266598 0.562 10.308 3.456 -1.0007 0.2692 -0.1623 36675TIP3 H166599 0.621 10.338 3.525 -0.9233 0.4027 -0.2858 36675TIP3 H266600 0.543 10.217 3.479 0.9322 -0.4698 -1.2357 36676TIP3 OH266601 0.690 0.656 12.040 0.1652 -0.6051 -0.2825 36676TIP3 H166602 0.722 0.674 11.952 0.1668 -2.1177 -0.6173 36676TIP3 H266603 0.768 0.666 12.096 0.5861 -1.3927 -0.7074 36677TIP3 OH266604 5.929 11.606 2.208 -0.2699 -0.1807 -0.3783 36677TIP3 H166605 5.927 11.565 2.122 0.3015 -1.5542 0.2369 36677TIP3 H266606 6.018 11.640 2.216 0.0535 -1.1095 0.1237 36678TIP3 OH266607 7.407 10.319 0.650 0.4761 0.1086 0.7159 36678TIP3 H166608 7.332 10.374 0.673 0.4199 0.3949 -0.1096 36678TIP3 H266609 7.369 10.231 0.639 0.2409 0.2632 0.2485 36679TIP3 OH266610 7.573 4.626 2.496 0.4267 -0.0904 0.0066 36679TIP3 H166611 7.557 4.644 2.589 1.0298 3.3066 -0.4275 36679TIP3 H266612 7.665 4.603 2.492 0.4883 0.1057 0.2305 36680TIP3 OH266613 7.419 10.712 4.983 -0.1329 -0.8727 0.3253 36680TIP3 H166614 7.481 10.664 5.039 1.4127 -0.2790 -0.8209 36680TIP3 H266615 7.404 10.654 4.909 -0.0320 -0.5166 0.0268 36681TIP3 OH266616 10.184 9.075 3.233 0.1372 0.0695 -0.0876 36681TIP3 H166617 10.203 9.034 3.318 0.6717 0.0563 -0.2116 36681TIP3 H266618 10.180 9.002 3.172 -0.4973 0.0530 -0.0391 36682TIP3 OH266619 2.159 4.650 3.667 0.5362 -0.7944 0.2714 36682TIP3 H166620 2.113 4.613 3.742 -0.6190 0.9362 0.4734 36682TIP3 H266621 2.115 4.613 3.590 0.3261 -0.9318 0.4579 36683TIP3 OH266622 9.683 3.217 3.815 0.3809 0.1248 0.3927 36683TIP3 H166623 9.702 3.152 3.883 0.4451 -0.6584 -0.3598 36683TIP3 H266624 9.764 3.222 3.764 0.6862 1.4618 0.9594 36684TIP3 OH266625 4.441 1.823 3.179 0.0949 0.1213 0.3886 36684TIP3 H166626 4.432 1.740 3.226 -1.2422 1.0061 1.7894 36684TIP3 H266627 4.378 1.817 3.107 0.7551 -0.4629 -0.1618 36685TIP3 OH266628 3.298 1.769 4.345 0.0871 -0.0585 -0.0225 36685TIP3 H166629 3.317 1.823 4.422 1.1104 -2.1340 1.2586 36685TIP3 H266630 3.343 1.814 4.273 2.1177 0.0936 1.2601 36686TIP3 OH266631 0.647 9.931 0.826 0.1395 -0.0464 -0.0941 36686TIP3 H166632 0.580 9.901 0.764 -1.7982 1.8167 0.9456 36686TIP3 H266633 0.668 10.020 0.796 -1.6206 1.3261 2.3578 36687TIP3 OH266634 2.152 5.330 3.251 -0.3562 -0.6232 0.5837 36687TIP3 H166635 2.108 5.406 3.291 0.3522 0.7944 -1.1648 36687TIP3 H266636 2.244 5.356 3.246 -0.1599 -1.4626 -0.3243 36688TIP3 OH266637 3.882 1.542 1.480 0.1736 -0.3720 -0.3118 36688TIP3 H166638 3.939 1.590 1.421 0.0866 -1.2151 -1.0991 36688TIP3 H266639 3.941 1.486 1.531 0.0726 -1.4733 -1.3387 36689TIP3 OH266640 4.216 0.583 3.613 -0.2816 0.0507 0.2927 36689TIP3 H166641 4.267 0.572 3.693 -1.3530 -0.6246 0.8954 36689TIP3 H266642 4.174 0.498 3.599 -0.3337 0.2446 -0.8357 36690TIP3 OH266643 10.820 3.608 12.450 -0.1896 0.2906 0.2346 36690TIP3 H166644 10.785 3.549 12.516 -0.2994 0.5960 0.4512 36690TIP3 H266645 10.818 3.694 12.491 0.2650 0.3989 0.0373 36691TIP3 OH266646 3.709 2.576 4.396 0.6841 0.3586 -0.1041 36691TIP3 H166647 3.673 2.551 4.310 0.8442 0.0914 -0.0943 36691TIP3 H266648 3.633 2.610 4.444 0.6100 0.5864 -0.3804 36692TIP3 OH266649 1.954 3.347 2.524 0.2344 0.5553 -0.0233 36692TIP3 H166650 1.960 3.288 2.449 0.9108 0.4571 0.0989 36692TIP3 H266651 1.874 3.398 2.509 -0.0807 -0.0375 -0.3859 36693TIP3 OH266652 5.733 9.997 12.561 -0.3886 -0.6808 -0.0106 36693TIP3 H166653 5.681 10.056 12.615 0.9978 -0.3442 1.0316 36693TIP3 H266654 5.775 10.055 12.497 1.2274 -0.4034 1.2140 36694TIP3 OH266655 1.252 9.988 0.835 -0.2008 0.1301 -0.0550 36694TIP3 H166656 1.265 9.907 0.886 -1.5559 0.6717 1.2238 36694TIP3 H266657 1.243 9.958 0.745 -0.0009 -1.0905 0.3004 36695TIP3 OH266658 9.967 3.096 4.294 -0.0133 -0.5725 0.1026 36695TIP3 H166659 9.883 3.078 4.337 -0.1764 -0.6195 -0.2354 36695TIP3 H266660 9.953 3.180 4.249 1.2112 1.3406 2.9737 36696TIP3 OH266661 5.148 1.047 3.322 0.1810 -0.7645 0.8271 36696TIP3 H166662 5.084 0.994 3.275 0.3121 -0.2361 0.0307 36696TIP3 H266663 5.198 0.985 3.374 -1.4989 -1.1145 2.1102 36697TIP3 OH266664 2.044 8.566 10.138 -0.5892 0.1818 -0.3393 36697TIP3 H166665 2.075 8.516 10.062 -1.3999 0.4684 -0.8725 36697TIP3 H266666 2.096 8.646 10.137 -0.4547 0.0931 -0.4720 36698TIP3 OH266667 8.052 11.256 1.936 -0.4285 0.2529 0.0168 36698TIP3 H166668 8.004 11.178 1.909 0.6941 -0.1347 -0.9204 36698TIP3 H266669 8.027 11.323 1.872 -1.6743 0.8181 1.0287 36699TIP3 OH266670 8.509 8.138 13.163 0.1807 0.6566 -0.1884 36699TIP3 H166671 8.482 8.095 13.081 0.8427 -3.4869 1.5049 36699TIP3 H266672 8.604 8.140 13.159 0.1924 1.0376 0.2203 36700TIP3 OH266673 1.154 9.472 3.452 -0.8554 -0.0523 -0.0513 36700TIP3 H166674 1.194 9.535 3.393 -1.8008 0.3252 -0.3133 36700TIP3 H266675 1.066 9.507 3.468 -0.5114 0.0458 1.8513 36701TIP3 OH266676 3.902 5.540 2.396 0.2382 -0.5231 0.3478 36701TIP3 H166677 3.903 5.602 2.323 1.0174 -1.3144 -0.3508 36701TIP3 H266678 3.831 5.480 2.375 1.2653 -1.5164 -0.4796 36702TIP3 OH266679 5.153 10.973 4.326 0.4223 0.2094 -0.6863 36702TIP3 H166680 5.158 11.010 4.415 0.6028 0.3016 -0.7356 36702TIP3 H266681 5.196 11.038 4.271 1.7843 -0.5838 -0.6174 36703TIP3 OH266682 8.457 2.636 2.056 0.8444 -0.7964 -0.0714 36703TIP3 H166683 8.493 2.650 1.969 0.8878 1.0887 0.2069 36703TIP3 H266684 8.481 2.714 2.105 -0.6268 -1.0459 1.1409 36704TIP3 OH266685 2.335 2.325 0.325 -0.1380 0.1632 0.6165 36704TIP3 H166686 2.242 2.337 0.303 -0.2229 0.3091 1.0474 36704TIP3 H266687 2.381 2.379 0.260 -0.2514 -1.2494 -0.6958 36705TIP3 OH266688 2.591 1.645 0.048 0.2826 0.0221 -0.1143 36705TIP3 H166689 2.643 1.627 0.126 -0.5175 0.0127 0.4307 36705TIP3 H266690 2.511 1.686 0.081 0.1538 0.4902 -0.9749 36706TIP3 OH266691 1.345 1.541 3.378 -0.1816 -0.1698 0.4426 36706TIP3 H166692 1.353 1.446 3.379 1.9925 -0.0473 1.2526 36706TIP3 H266693 1.428 1.571 3.340 0.7432 1.4495 3.4710 36707TIP3 OH266694 6.668 1.257 3.168 0.6274 -0.2109 0.8519 36707TIP3 H166695 6.601 1.197 3.202 0.9595 0.0071 1.9379 36707TIP3 H266696 6.638 1.280 3.080 -0.4441 -0.5386 1.1192 36708TIP3 OH266697 6.569 3.626 2.701 -0.0287 -0.9227 -0.2115 36708TIP3 H166698 6.567 3.634 2.797 1.3753 -0.9613 -0.1586 36708TIP3 H266699 6.550 3.533 2.685 -0.7113 -0.8261 -0.0039 36709TIP3 OH266700 8.674 0.605 4.031 -0.2611 -0.2772 -0.2250 36709TIP3 H166701 8.605 0.658 4.072 -0.1423 -0.1843 -0.1453 36709TIP3 H266702 8.646 0.596 3.940 -1.4228 -1.9227 0.2363 36710TIP3 OH266703 4.814 3.794 3.098 -0.4085 -0.4897 -0.3088 36710TIP3 H166704 4.719 3.803 3.092 -0.3647 0.2797 -0.0164 36710TIP3 H266705 4.849 3.869 3.048 0.0269 -0.2297 0.3652 36711TIP3 OH266706 5.291 4.440 4.423 -0.2920 -0.0490 -0.3942 36711TIP3 H166707 5.229 4.503 4.387 -1.3018 0.0648 1.4242 36711TIP3 H266708 5.349 4.418 4.349 -1.8329 0.6327 -1.8735 36712TIP3 OH266709 6.090 5.787 0.827 -0.0804 -0.0891 0.2065 36712TIP3 H166710 6.174 5.830 0.844 -1.1096 1.9099 0.5462 36712TIP3 H266711 6.050 5.840 0.759 -1.4683 -0.4455 0.7165 36713TIP3 OH266712 0.660 10.910 0.090 0.1154 0.5102 0.3477 36713TIP3 H166713 0.571 10.926 0.060 -0.3502 -1.0465 0.8033 36713TIP3 H266714 0.667 10.957 0.174 -0.7528 -0.4644 0.9889 36714TIP3 OH266715 3.499 0.845 4.360 0.7167 0.6617 -0.0209 36714TIP3 H166716 3.476 0.923 4.310 1.6489 0.2827 -1.0745 36714TIP3 H266717 3.463 0.772 4.309 -1.7552 0.4352 1.8625 36715TIP3 OH266718 6.309 5.907 0.620 0.8111 -0.3874 0.5513 36715TIP3 H166719 6.330 5.885 0.711 1.8685 -3.1144 -0.2399 36715TIP3 H266720 6.393 5.919 0.578 0.3690 -0.2234 -0.2995 36716TIP3 OH266721 8.287 9.425 2.217 -0.5975 0.2869 0.3187 36716TIP3 H166722 8.375 9.388 2.208 -1.2154 -1.3693 0.7480 36716TIP3 H266723 8.275 9.477 2.138 0.1196 -0.9139 -0.6168 36717TIP3 OH266724 0.652 4.918 1.857 -1.0668 0.4815 -0.3260 36717TIP3 H166725 0.624 4.827 1.868 0.2413 0.3375 2.7642 36717TIP3 H266726 0.740 4.912 1.822 -0.5929 0.4611 0.8148 36718TIP3 OH266727 6.529 10.962 1.181 0.0483 -0.3687 -0.1224 36718TIP3 H166728 6.614 10.978 1.139 0.6113 -1.3958 0.5732 36718TIP3 H266729 6.523 11.031 1.248 1.6490 -1.8335 1.6764 36719TIP3 OH266730 4.119 0.114 3.896 0.4219 0.3897 0.5118 36719TIP3 H166731 4.086 0.073 3.976 -0.5177 0.1283 -0.0021 36719TIP3 H266732 4.109 0.047 3.829 -0.0638 1.0593 -0.1000 36720TIP3 OH266733 9.138 0.926 2.488 -0.2546 0.0698 -0.4826 36720TIP3 H166734 9.128 0.842 2.534 -0.0614 -0.4727 -1.4078 36720TIP3 H266735 9.132 0.991 2.557 1.5343 -0.7774 0.5341 36721TIP3 OH266736 7.053 1.080 12.966 -0.0208 -0.0620 -0.3279 36721TIP3 H166737 6.959 1.096 12.970 -0.3249 -1.5275 -0.7288 36721TIP3 H266738 7.064 1.023 12.890 1.5720 2.3388 -2.0429 36722TIP3 OH266739 0.601 9.596 11.321 -0.0535 -0.0029 -0.3060 36722TIP3 H166740 0.664 9.584 11.250 -0.7000 -1.0642 -0.7223 36722TIP3 H266741 0.578 9.689 11.317 -0.3148 -0.1091 -1.6958 36723TIP3 OH266742 8.832 0.473 0.135 0.0639 -0.0412 0.4368 36723TIP3 H166743 8.926 0.479 0.150 0.5509 -2.7067 -0.8353 36723TIP3 H266744 8.807 0.388 0.171 -1.5228 -0.0836 -0.6294 36724TIP3 OH266745 0.605 4.462 2.632 0.0847 -0.3770 0.2423 36724TIP3 H166746 0.657 4.448 2.711 -0.3436 -1.0629 0.4055 36724TIP3 H266747 0.587 4.556 2.632 0.5828 -0.2755 0.6457 36725TIP3 OH266748 10.857 2.175 10.430 0.2316 -0.3264 -0.1380 36725TIP3 H166749 10.840 2.081 10.441 2.5907 -0.9710 -1.4601 36725TIP3 H266750 10.949 2.180 10.405 0.5535 2.4777 1.2977 36726TIP3 OH266751 6.373 11.079 3.190 0.3907 -0.5597 0.1725 36726TIP3 H166752 6.358 11.055 3.099 1.4869 -2.2079 0.3887 36726TIP3 H266753 6.462 11.115 3.192 0.3272 -0.4127 0.5806 36727TIP3 OH266754 11.439 11.260 1.547 -0.3610 0.0838 0.1690 36727TIP3 H166755 11.425 11.262 1.641 0.6556 1.2848 0.3132 36727TIP3 H266756 11.354 11.235 1.511 -0.8764 0.0367 1.3771 36728TIP3 OH266757 2.763 3.695 4.846 0.1801 -0.2633 -0.3350 36728TIP3 H166758 2.698 3.760 4.871 -0.5310 -0.9006 -0.4705 36728TIP3 H266759 2.818 3.684 4.923 -1.0981 -1.1531 0.4968 36729TIP3 OH266760 6.669 11.108 2.242 -0.2257 -0.3432 0.2050 36729TIP3 H166761 6.741 11.166 2.217 -1.7880 1.4422 -0.4859 36729TIP3 H266762 6.674 11.035 2.181 0.4010 0.2874 -0.5266 36730TIP3 OH266763 9.875 1.481 5.022 0.5648 0.4843 -0.1951 36730TIP3 H166764 9.915 1.561 5.057 0.3759 1.2648 -1.7058 36730TIP3 H266765 9.936 1.450 4.956 0.0956 0.0082 -0.4115 36731TIP3 OH266766 7.509 6.141 4.072 0.1130 0.1298 -0.3750 36731TIP3 H166767 7.430 6.190 4.092 0.1848 -1.0150 3.4395 36731TIP3 H266768 7.571 6.207 4.040 -1.7014 1.3298 -1.6205 36732TIP3 OH266769 6.279 3.017 1.110 0.1645 0.0299 0.4146 36732TIP3 H166770 6.355 3.059 1.068 -0.2962 1.5854 1.0620 36732TIP3 H266771 6.223 2.991 1.037 -0.2899 2.0536 -0.0139 36733TIP3 OH266772 7.239 2.175 3.692 -0.0023 -0.4877 0.5090 36733TIP3 H166773 7.178 2.154 3.621 0.3046 0.8301 -0.1913 36733TIP3 H266774 7.265 2.090 3.727 -0.5416 -1.1603 -0.6424 36734TIP3 OH266775 5.493 6.543 1.138 -0.4050 -0.1147 -0.2195 36734TIP3 H166776 5.526 6.632 1.131 -0.2782 -0.2325 -1.2893 36734TIP3 H266777 5.534 6.496 1.066 0.2199 -1.2764 0.8445 36735TIP3 OH266778 1.229 10.351 2.557 -0.5511 -0.5930 -0.1040 36735TIP3 H166779 1.224 10.402 2.637 -0.6222 0.0893 -0.5323 36735TIP3 H266780 1.276 10.272 2.581 -0.3113 -0.2570 0.5375 36736TIP3 OH266781 4.228 1.594 1.388 -0.3231 -0.0291 -0.5750 36736TIP3 H166782 4.206 1.503 1.370 -1.6204 -0.2083 1.5537 36736TIP3 H266783 4.155 1.644 1.353 0.3249 0.2000 -1.6249 36737TIP3 OH266784 8.921 5.159 0.701 -0.0499 -0.2948 -0.1387 36737TIP3 H166785 8.869 5.145 0.622 -0.5395 -0.5070 0.2141 36737TIP3 H266786 8.918 5.253 0.716 1.3716 -0.0367 -1.2578 36738TIP3 OH266787 9.642 4.818 3.912 0.0224 0.6208 0.2449 36738TIP3 H166788 9.647 4.789 3.821 0.0664 -0.7148 0.6607 36738TIP3 H266789 9.599 4.903 3.907 -0.3275 0.3934 -0.9862 36739TIP3 OH266790 5.285 4.343 2.638 -0.1197 0.2772 0.4422 36739TIP3 H166791 5.353 4.329 2.572 0.1925 2.2045 0.2758 36739TIP3 H266792 5.203 4.335 2.590 0.0942 1.2017 -0.1160 36740TIP3 OH266793 0.077 2.214 12.212 -0.2764 0.0324 -0.1487 36740TIP3 H166794 0.016 2.287 12.200 -0.0618 0.3805 0.7954 36740TIP3 H266795 0.164 2.254 12.210 -0.1129 -0.3380 -0.6107 36741TIP3 OH266796 6.219 7.853 11.635 0.9520 -0.4181 0.1792 36741TIP3 H166797 6.126 7.873 11.625 1.3120 0.2100 -2.8284 36741TIP3 H266798 6.221 7.759 11.654 -0.2923 -0.6252 -0.5646 36742TIP3 OH266799 0.275 10.242 2.873 -0.1721 0.3626 -0.1121 36742TIP3 H166800 0.206 10.197 2.824 0.8809 0.0251 -1.3390 36742TIP3 H266801 0.249 10.232 2.964 -2.1520 0.9241 -0.5603 36743TIP3 OH266802 4.584 9.938 3.188 0.1551 -0.5410 0.2960 36743TIP3 H166803 4.593 10.031 3.211 0.2092 -1.0551 2.6057 36743TIP3 H266804 4.642 9.926 3.113 -0.3428 1.4030 -0.4838 36744TIP3 OH266805 4.954 0.426 11.386 0.1220 0.0154 -0.2856 36744TIP3 H166806 5.002 0.354 11.346 -3.1887 -1.7995 -1.3598 36744TIP3 H266807 4.944 0.401 11.478 0.0422 -0.2943 -0.3788 36745TIP3 OH266808 2.236 9.869 1.806 0.2988 0.1494 -0.1760 36745TIP3 H166809 2.301 9.859 1.737 -0.0233 1.9279 -0.7877 36745TIP3 H266810 2.259 9.950 1.850 0.1350 -0.6459 1.4583 36746TIP3 OH266811 6.861 2.285 3.805 -0.6047 -0.4264 -0.0834 36746TIP3 H166812 6.825 2.215 3.751 -0.5426 -1.1210 0.7597 36746TIP3 H266813 6.822 2.272 3.891 -1.2248 1.0728 -0.0992 36747TIP3 OH266814 0.803 11.192 3.754 0.8832 -0.2866 -0.3955 36747TIP3 H166815 0.836 11.237 3.676 -3.6275 0.1049 -2.3501 36747TIP3 H266816 0.816 11.099 3.736 0.3321 -0.1737 -1.3756 36748TIP3 OH266817 0.939 1.737 2.217 0.0121 -0.1801 0.7783 36748TIP3 H166818 1.007 1.748 2.283 0.4012 -0.9220 0.5128 36748TIP3 H266819 0.985 1.744 2.134 -0.2939 -0.3496 0.5923 36749TIP3 OH266820 9.652 6.892 2.127 -0.1097 0.3611 0.2689 36749TIP3 H166821 9.578 6.935 2.084 -1.4591 -0.2691 1.8493 36749TIP3 H266822 9.618 6.865 2.212 1.5786 -1.0868 0.5496 36750TIP3 OH266823 0.129 10.894 3.922 -0.2516 0.0176 0.0977 36750TIP3 H166824 0.171 10.977 3.944 -0.5832 0.6782 -1.5553 36750TIP3 H266825 0.132 10.842 4.002 -0.8846 1.9896 1.4623 36751TIP3 OH266826 8.017 4.021 3.955 0.1714 -0.1165 -0.6920 36751TIP3 H166827 7.922 4.032 3.945 -0.1239 -2.6350 -1.1308 36751TIP3 H266828 8.036 4.059 4.041 -1.1610 0.7242 -0.7295 36752TIP3 OH266829 10.091 5.427 10.982 -0.0127 0.3265 0.2623 36752TIP3 H166830 10.145 5.354 10.952 -1.5711 -1.5330 1.7498 36752TIP3 H266831 10.149 5.479 11.037 1.3257 0.6647 -1.4066 36753TIP3 OH266832 10.456 8.511 0.671 -0.5486 -0.0220 -0.0191 36753TIP3 H166833 10.434 8.418 0.667 1.2078 -0.4685 -0.1464 36753TIP3 H266834 10.549 8.512 0.694 -0.5897 1.7183 0.1799 36754TIP3 OH266835 0.583 5.215 3.823 0.3305 -0.1584 -0.3858 36754TIP3 H166836 0.639 5.189 3.895 -1.5713 -1.1689 0.8176 36754TIP3 H266837 0.553 5.133 3.784 1.2435 0.3623 -2.3194 36755TIP3 OH266838 8.007 6.519 5.310 0.0264 -0.6423 0.0155 36755TIP3 H166839 8.059 6.494 5.387 -0.1664 0.3343 0.4799 36755TIP3 H266840 8.073 6.544 5.245 0.2147 1.5752 0.9356 36756TIP3 OH266841 8.523 10.332 2.713 -0.2668 0.3639 0.2008 36756TIP3 H166842 8.556 10.242 2.711 0.3942 0.5927 0.4922 36756TIP3 H266843 8.550 10.368 2.628 -1.2647 0.0433 -0.2670 36757TIP3 OH266844 0.037 1.658 12.835 0.6414 -0.6934 0.0624 36757TIP3 H166845 0.009 1.640 12.925 -2.0740 1.0215 -0.3379 36757TIP3 H266846 -0.043 1.657 12.784 1.8451 0.4113 -2.0032 36758TIP3 OH266847 9.080 10.083 2.404 0.0735 0.1807 0.2893 36758TIP3 H166848 9.098 10.133 2.484 -1.4596 -1.0416 1.4624 36758TIP3 H266849 9.019 10.139 2.354 0.5677 0.6893 0.2509 36759TIP3 OH266850 10.601 1.127 12.391 -0.2047 -0.0505 -0.6701 36759TIP3 H166851 10.556 1.046 12.368 0.2494 -0.4311 -0.2395 36759TIP3 H266852 10.592 1.182 12.314 -1.1397 -0.2377 -0.7045 36760TIP3 OH266853 8.574 5.353 10.502 0.4004 -0.0194 -0.1809 36760TIP3 H166854 8.634 5.409 10.551 0.2524 0.5187 -0.6074 36760TIP3 H266855 8.502 5.411 10.476 -0.4292 -0.6973 0.5178 36761TIP3 OH266856 5.350 1.584 11.486 -0.3005 -0.0780 -0.9936 36761TIP3 H166857 5.418 1.530 11.526 0.4769 0.2119 -1.9005 36761TIP3 H266858 5.395 1.636 11.420 -1.5843 -0.6522 -2.3763 36762TIP3 OH266859 0.675 5.602 2.827 -0.9300 0.1810 0.3017 36762TIP3 H166860 0.607 5.605 2.760 -2.2715 -0.7634 1.5524 36762TIP3 H266861 0.740 5.541 2.792 -1.8779 -0.7213 0.0492 36763TIP3 OH266862 10.538 2.295 13.268 -0.0715 -0.0184 -0.0180 36763TIP3 H166863 10.576 2.234 13.205 -0.1027 0.7007 -0.7569 36763TIP3 H266864 10.600 2.368 13.270 0.0486 -0.1379 0.9771 36764TIP3 OH266865 8.538 9.347 1.808 0.3176 0.1645 -0.1075 36764TIP3 H166866 8.500 9.411 1.747 -1.3252 1.0622 1.7283 36764TIP3 H266867 8.471 9.279 1.815 0.3078 0.2623 0.9232 36765TIP3 OH266868 1.308 10.410 5.009 -0.4892 -0.1395 0.0109 36765TIP3 H166869 1.396 10.411 5.047 0.2660 -1.3598 -1.6031 36765TIP3 H266870 1.250 10.400 5.085 0.7675 0.2490 1.0705 36766TIP3 OH266871 0.347 7.960 0.440 -0.2094 -0.0116 0.1178 36766TIP3 H166872 0.417 8.006 0.487 -0.4079 1.7926 -1.2215 36766TIP3 H266873 0.273 7.961 0.500 0.2915 -0.0234 0.7374 36767TIP3 OH266874 1.605 7.308 12.471 -0.5270 -0.2202 -0.0876 36767TIP3 H166875 1.699 7.293 12.463 -0.5782 -0.3295 -0.5241 36767TIP3 H266876 1.565 7.240 12.416 -0.7989 0.8372 -1.2704 36768TIP3 OH266877 9.158 0.560 4.330 0.1675 0.0373 -0.2738 36768TIP3 H166878 9.188 0.646 4.359 0.0598 0.4415 -1.3020 36768TIP3 H266879 9.069 0.554 4.364 0.1167 0.4051 -0.3320 36769TIP3 OH266880 2.026 0.927 2.574 -0.3795 0.0102 -0.0547 36769TIP3 H166881 1.950 0.975 2.607 -1.3479 -0.9029 -0.9153 36769TIP3 H266882 2.101 0.984 2.595 -1.2825 0.9238 0.7998 36770TIP3 OH266883 6.671 10.607 13.329 -0.2965 0.1553 0.3788 36770TIP3 H166884 6.656 10.683 13.385 -0.8547 -0.7666 1.5077 36770TIP3 H266885 6.700 10.538 13.389 -2.3340 -1.3015 -0.2092 36771TIP3 OH266886 6.410 6.164 3.842 0.3087 0.2112 0.1491 36771TIP3 H166887 6.445 6.113 3.915 0.4511 0.1305 0.0213 36771TIP3 H266888 6.446 6.124 3.764 0.7831 0.7821 0.0675 36772TIP3 OH266889 10.182 9.102 0.785 -0.0428 0.2837 -0.2015 36772TIP3 H166890 10.118 9.090 0.715 0.8060 -1.4431 -0.7488 36772TIP3 H266891 10.168 9.026 0.843 2.1151 -0.7175 -0.8795 36773TIP3 OH266892 4.335 8.641 2.364 0.2525 0.1143 0.0771 36773TIP3 H166893 4.339 8.663 2.271 0.9664 1.2757 0.3678 36773TIP3 H266894 4.282 8.561 2.367 1.3151 -0.7266 -1.4695 36774TIP3 OH266895 1.385 8.401 2.855 -0.1022 -0.5434 -0.4324 36774TIP3 H166896 1.382 8.487 2.896 -1.0329 -1.4056 1.4111 36774TIP3 H266897 1.453 8.354 2.902 -0.8207 -1.3827 -0.2040 36775TIP3 OH266898 5.616 10.180 3.289 -0.2552 0.4814 0.4332 36775TIP3 H166899 5.707 10.162 3.268 -0.3698 0.1875 0.1701 36775TIP3 H266900 5.578 10.212 3.207 -0.2921 0.9926 0.6463 36776TIP3 OH266901 10.329 3.475 0.143 0.4004 -0.4788 0.7438 36776TIP3 H166902 10.347 3.569 0.138 1.5261 -0.7355 -0.8548 36776TIP3 H266903 10.414 3.434 0.159 0.5073 -1.3836 -1.6792 36777TIP3 OH266904 9.355 10.229 13.546 0.3755 -0.3037 0.9425 36777TIP3 H166905 9.284 10.165 13.539 0.3393 -0.1104 -1.0099 36777TIP3 H266906 9.402 10.221 13.463 3.1706 -0.9862 2.4776 36778TIP3 OH266907 7.585 4.266 2.545 -0.1474 -0.4086 0.3652 36778TIP3 H166908 7.510 4.282 2.601 0.0481 1.8541 0.0962 36778TIP3 H266909 7.567 4.317 2.466 0.8688 -1.2552 -0.4472 36779TIP3 OH266910 9.379 9.413 2.003 0.3423 -0.4680 0.0509 36779TIP3 H166911 9.365 9.466 2.082 -1.7954 -2.0864 0.8559 36779TIP3 H266912 9.449 9.459 1.956 0.3959 1.5919 1.9437 36780TIP3 OH266913 0.781 3.503 0.073 -0.0439 0.5369 0.6553 36780TIP3 H166914 0.686 3.500 0.087 -0.0818 -1.5713 0.3427 36780TIP3 H266915 0.792 3.474 -0.018 0.9516 -1.0870 1.2521 36781TIP3 OH266916 0.260 11.367 13.005 0.7539 0.2582 0.4165 36781TIP3 H166917 0.264 11.430 12.933 -1.4353 -1.3999 -1.3238 36781TIP3 H266918 0.188 11.399 13.060 0.9596 0.3356 0.6408 36782TIP3 OH266919 7.507 3.138 13.257 0.3300 0.0798 -0.0706 36782TIP3 H166920 7.423 3.096 13.241 1.1675 -1.4297 -0.6338 36782TIP3 H266921 7.506 3.216 13.201 0.1248 -1.0295 -1.6703 36783TIP3 OH266922 8.654 10.542 4.482 0.1033 -0.9232 0.1497 36783TIP3 H166923 8.613 10.586 4.408 -0.7589 -1.9627 -0.0157 36783TIP3 H266924 8.699 10.467 4.444 -0.6448 -1.6712 0.7053 36784TIP3 OH266925 0.092 0.287 12.158 0.5576 -0.4501 -0.0971 36784TIP3 H166926 0.045 0.370 12.164 -0.9574 -1.1235 -1.6039 36784TIP3 H266927 0.098 0.256 12.248 1.6512 1.4980 0.5800 36785TIP3 OH266928 9.632 1.518 4.695 0.4159 0.8949 0.0413 36785TIP3 H166929 9.625 1.426 4.668 1.3532 0.6719 0.5204 36785TIP3 H266930 9.604 1.519 4.786 -2.6229 1.6299 -0.7790 36786TIP3 OH266931 7.508 0.298 9.362 0.7221 0.4905 -0.7146 36786TIP3 H166932 7.576 0.365 9.356 0.5137 0.6726 -1.0661 36786TIP3 H266933 7.527 0.252 9.444 1.5396 0.2406 -1.0377 36787TIP3 OH266934 8.725 7.268 2.835 0.4016 -0.1568 -1.0730 36787TIP3 H166935 8.705 7.333 2.902 -0.7583 -2.3353 0.8375 36787TIP3 H266936 8.811 7.234 2.859 0.7411 0.2221 -1.7174 36788TIP3 OH266937 9.939 5.269 0.217 0.2040 -0.3191 -0.7100 36788TIP3 H166938 9.927 5.272 0.122 0.9531 0.0061 -0.7939 36788TIP3 H266939 10.005 5.201 0.230 -0.3027 -0.7593 -0.3735 36789TIP3 OH266940 5.531 0.645 9.427 -0.4547 -0.2637 0.0032 36789TIP3 H166941 5.549 0.584 9.498 -1.0099 1.2645 1.5220 36789TIP3 H266942 5.617 0.665 9.390 0.0371 0.1577 1.3260 36790TIP3 OH266943 4.524 3.744 3.422 -0.0068 0.4128 0.0745 36790TIP3 H166944 4.484 3.756 3.336 2.1561 0.5829 -0.9914 36790TIP3 H266945 4.584 3.670 3.410 0.0872 0.2245 1.5373 36791TIP3 OH266946 1.188 6.564 13.535 -0.6784 0.1061 -0.2329 36791TIP3 H166947 1.210 6.473 13.520 0.8751 0.4828 -0.3793 36791TIP3 H266948 1.092 6.567 13.531 -0.7270 -1.4381 -0.5774 36792TIP3 OH266949 6.100 2.534 11.656 -0.0336 0.1329 -0.2017 36792TIP3 H166950 6.096 2.456 11.711 0.0405 -0.1353 -0.5678 36792TIP3 H266951 6.181 2.524 11.606 0.9163 1.3255 1.0261 36793TIP3 OH266952 2.289 4.446 11.196 0.1562 -0.2350 0.4235 36793TIP3 H166953 2.280 4.511 11.265 0.2586 -0.5717 0.7602 36793TIP3 H266954 2.200 4.430 11.166 0.1518 0.2237 0.1812 36794TIP3 OH266955 5.006 1.500 2.219 0.5211 -0.0830 0.0101 36794TIP3 H166956 4.940 1.512 2.287 2.7436 -0.5185 2.4069 36794TIP3 H266957 5.046 1.416 2.239 2.4513 0.5986 -0.7303 36795TIP3 OH266958 0.310 10.813 4.362 -0.6965 0.2319 0.3578 36795TIP3 H166959 0.293 10.885 4.422 0.3359 0.4570 0.3887 36795TIP3 H266960 0.393 10.836 4.320 -1.4789 0.1820 -1.2962 36796TIP3 OH266961 10.161 6.797 0.925 0.4013 0.6657 -0.1050 36796TIP3 H166962 10.121 6.733 0.866 -0.7730 0.6179 0.7185 36796TIP3 H266963 10.200 6.862 0.866 -2.1263 1.4771 -0.9922 36797TIP3 OH266964 7.052 2.888 1.667 -0.2541 0.3006 0.2896 36797TIP3 H166965 6.970 2.927 1.640 0.5791 1.8364 -0.1368 36797TIP3 H266966 7.113 2.962 1.675 1.2195 -0.8405 0.0855 36798TIP3 OH266967 8.138 0.029 2.542 -0.8015 -0.7471 -0.4539 36798TIP3 H166968 8.095 0.086 2.478 -0.1576 2.5447 1.8048 36798TIP3 H266969 8.219 0.075 2.565 -0.5174 -2.2691 2.0004 36799TIP3 OH266970 6.209 11.362 1.534 0.1014 0.2788 -0.2944 36799TIP3 H166971 6.186 11.395 1.448 2.1549 1.4103 -0.4730 36799TIP3 H266972 6.223 11.440 1.587 -3.2705 -0.3357 1.7938 36800TIP3 OH266973 1.799 1.911 0.303 0.0387 -0.3698 -0.3128 36800TIP3 H166974 1.815 2.005 0.314 -0.6691 -0.4575 2.3286 36800TIP3 H266975 1.845 1.871 0.377 -2.4362 -1.7252 0.6056 36801TIP3 OH266976 11.455 4.244 12.974 0.1902 -0.3493 0.6295 36801TIP3 H166977 11.470 4.200 12.890 0.3999 -1.9042 1.4341 36801TIP3 H266978 11.447 4.172 13.037 -0.2377 0.7742 1.9017 36802TIP3 OH266979 4.078 3.241 3.294 -0.4488 -0.5067 0.4411 36802TIP3 H166980 4.100 3.197 3.212 0.4757 -1.0510 0.9617 36802TIP3 H266981 3.986 3.221 3.309 -0.8054 0.1347 -0.7843 36803TIP3 OH266982 2.359 3.294 2.379 -0.1308 -0.7602 0.9734 36803TIP3 H166983 2.387 3.385 2.366 1.1102 -1.1985 0.3897 36803TIP3 H266984 2.308 3.272 2.301 2.5876 -1.6284 -0.7304 36804TIP3 OH266985 7.254 10.177 8.879 0.2450 -0.1827 -0.2959 36804TIP3 H166986 7.305 10.187 8.959 1.5343 1.3580 -1.2357 36804TIP3 H266987 7.315 10.141 8.816 -0.3789 -0.1374 -0.9417 36805TIP3 OH266988 11.515 0.238 3.881 0.4247 0.2622 -0.3289 36805TIP3 H166989 11.446 0.224 3.945 -0.5981 1.1486 -1.1957 36805TIP3 H266990 11.557 0.152 3.872 -0.5114 -0.2774 0.2805 36806TIP3 OH266991 9.492 6.057 13.326 -0.1694 0.1315 -0.2132 36806TIP3 H166992 9.499 5.962 13.311 2.2814 -0.0533 1.5565 36806TIP3 H266993 9.402 6.070 13.355 -0.1576 -1.8995 0.9158 36807TIP3 OH266994 5.957 9.803 13.238 0.7050 0.1046 -0.6208 36807TIP3 H166995 5.911 9.720 13.250 -0.8156 1.0106 0.1299 36807TIP3 H266996 5.919 9.840 13.158 -0.9724 1.4650 0.6994 36808TIP3 OH266997 7.833 4.845 1.657 0.1890 0.0047 -0.2518 36808TIP3 H166998 7.905 4.877 1.712 1.3541 -1.4773 -0.8596 36808TIP3 H266999 7.762 4.907 1.674 0.9035 0.3336 1.9528 36809TIP3 OH267000 2.973 1.242 2.166 -0.2667 0.3927 -0.1919 36809TIP3 H167001 3.000 1.333 2.182 -1.8871 0.8860 -0.0111 36809TIP3 H267002 2.991 1.196 2.248 -0.8652 0.9366 0.2555 36810TIP3 OH267003 2.725 1.988 1.975 -0.5342 0.2091 -1.0285 36810TIP3 H167004 2.811 1.990 2.018 -1.3982 2.3110 0.8625 36810TIP3 H267005 2.674 1.925 2.026 -0.5021 0.0002 -1.2577 36811TIP3 OH267006 5.433 8.044 11.802 0.3230 -0.2159 -0.9086 36811TIP3 H167007 5.370 7.972 11.806 -0.0852 0.1769 1.2831 36811TIP3 H267008 5.379 8.123 11.815 1.1941 0.1233 1.0762 36812TIP3 OH267009 3.088 5.915 13.374 -0.1857 0.0081 0.0526 36812TIP3 H167010 3.118 5.952 13.291 0.7446 -0.5511 0.1298 36812TIP3 H267011 3.099 5.986 13.438 2.0618 -0.5145 0.3018 36813TIP3 OH267012 2.603 10.312 10.882 0.1164 0.0304 -0.3012 36813TIP3 H167013 2.567 10.383 10.935 -0.6578 1.2474 -2.3347 36813TIP3 H267014 2.642 10.356 10.807 0.0574 -1.6682 -1.3771 36814TIP3 OH267015 6.692 7.242 3.228 0.8082 -0.7064 -0.2459 36814TIP3 H167016 6.610 7.192 3.226 0.2880 0.1349 -0.3975 36814TIP3 H267017 6.687 7.293 3.309 1.4503 -1.0780 0.0332 36815TIP3 OH267018 11.354 2.595 1.287 -0.4036 0.1517 0.0524 36815TIP3 H167019 11.337 2.611 1.380 -1.0569 0.0558 -0.0496 36815TIP3 H267020 11.310 2.512 1.268 1.3354 -0.8278 0.1086 36816TIP3 OH267021 9.637 1.039 11.660 -0.1243 -0.5418 0.4720 36816TIP3 H167022 9.613 0.970 11.722 -1.7806 -0.2707 0.2001 36816TIP3 H267023 9.591 1.015 11.579 -2.6006 1.9210 0.9811 36817TIP3 OH267024 8.385 10.051 2.540 -0.3877 0.1290 -0.3329 36817TIP3 H167025 8.342 10.118 2.488 -2.6137 -0.2017 0.9610 36817TIP3 H267026 8.314 9.992 2.568 1.1525 -1.4461 0.4827 36818TIP3 OH267027 2.476 9.028 11.735 -0.3374 -0.2008 0.1221 36818TIP3 H167028 2.488 9.083 11.812 -0.2126 -0.3331 0.1961 36818TIP3 H267029 2.434 8.948 11.768 0.1559 -0.4599 0.1282 36819TIP3 OH267030 7.309 1.008 2.549 0.0182 0.3308 0.4102 36819TIP3 H167031 7.295 1.060 2.470 -1.1489 -2.1355 -1.1353 36819TIP3 H267032 7.400 0.980 2.544 -0.1050 0.0208 -0.2116 36820TIP3 OH267033 2.243 11.223 0.339 0.0484 -0.0119 0.3619 36820TIP3 H167034 2.314 11.159 0.338 -0.1463 -0.2519 1.0039 36820TIP3 H267035 2.168 11.174 0.375 -0.3697 0.3071 -0.0679 36821TIP3 OH267036 11.119 4.341 12.526 0.1897 0.1880 0.1974 36821TIP3 H167037 11.190 4.354 12.589 0.3075 -1.6924 0.5022 36821TIP3 H267038 11.041 4.330 12.579 0.1389 -0.5027 -0.0140 36822TIP3 OH267039 6.572 0.886 4.523 0.4985 0.0272 0.4121 36822TIP3 H167040 6.624 0.918 4.597 -0.4199 -1.3801 1.7360 36822TIP3 H267041 6.574 0.791 4.533 0.5876 -0.2093 -1.5781 36823TIP3 OH267042 11.364 4.724 3.525 0.2315 0.3595 -0.0724 36823TIP3 H167043 11.418 4.666 3.473 -1.7319 -0.7701 -0.9603 36823TIP3 H267044 11.420 4.800 3.542 1.8340 -0.4401 -1.4843 36824TIP3 OH267045 3.682 3.362 12.229 0.3370 -0.0948 0.1968 36824TIP3 H167046 3.773 3.378 12.203 -0.4496 0.6792 -2.4562 36824TIP3 H267047 3.656 3.440 12.277 0.2877 1.0331 -1.5653 36825TIP3 OH267048 7.784 5.761 3.417 -0.4258 -0.3030 0.2729 36825TIP3 H167049 7.851 5.820 3.452 0.1411 -1.0702 0.5113 36825TIP3 H267050 7.723 5.747 3.490 -1.4653 1.2412 -0.2591 36826TIP3 OH267051 7.287 8.332 11.304 -0.5060 0.2377 0.2863 36826TIP3 H167052 7.291 8.248 11.258 1.1591 0.3254 0.1997 36826TIP3 H267053 7.218 8.381 11.259 -1.2498 -0.9370 0.1080 36827TIP3 OH267054 7.529 8.308 4.143 0.2318 1.0035 -0.4194 36827TIP3 H167055 7.513 8.221 4.106 -0.6982 1.1974 -0.5108 36827TIP3 H267056 7.607 8.340 4.098 2.8883 -1.2122 2.1532 36828TIP3 OH267057 7.897 3.105 3.379 0.4404 0.0629 -0.0284 36828TIP3 H167058 7.957 3.107 3.454 1.0053 0.2168 -0.4787 36828TIP3 H267059 7.810 3.097 3.418 0.7126 0.3696 0.6556 36829TIP3 OH267060 10.506 1.730 9.289 -0.2652 -0.2723 0.0189 36829TIP3 H167061 10.443 1.712 9.359 -0.5390 0.2900 -0.0773 36829TIP3 H267062 10.591 1.714 9.330 -0.4624 -1.1289 0.1194 36830TIP3 OH267063 9.952 9.316 2.240 -0.6833 0.0813 -0.4342 36830TIP3 H167064 10.001 9.378 2.294 0.5097 -1.6122 0.4947 36830TIP3 H267065 9.867 9.307 2.283 -1.0122 1.2790 -0.7749 36831TIP3 OH267066 1.293 5.011 0.324 0.1343 -0.4588 0.0231 36831TIP3 H167067 1.260 4.980 0.240 -0.2553 -0.8302 0.3081 36831TIP3 H267068 1.256 5.099 0.333 1.3100 0.1503 -0.8248 36832TIP3 OH267069 8.927 1.456 10.629 0.4032 -0.3287 -0.2077 36832TIP3 H167070 8.991 1.425 10.564 0.0840 -1.5595 0.0409 36832TIP3 H267071 8.890 1.536 10.590 3.1443 1.3388 0.3150 36833TIP3 OH267072 8.100 8.904 1.355 0.1848 -0.2431 -0.1559 36833TIP3 H167073 8.079 8.896 1.448 0.2194 -1.2007 -0.2185 36833TIP3 H267074 8.020 8.939 1.316 0.5908 1.4243 0.3960 36834TIP3 OH267075 2.614 1.314 1.972 0.2129 -0.4127 -0.7818 36834TIP3 H167076 2.672 1.239 1.986 0.5809 -0.2866 -1.5497 36834TIP3 H267077 2.630 1.340 1.881 -1.0270 -0.3527 -1.0024 36835TIP3 OH267078 7.426 7.776 0.343 0.3431 0.0446 -0.0835 36835TIP3 H167079 7.432 7.758 0.437 -0.1264 -2.9563 -0.5364 36835TIP3 H267080 7.375 7.856 0.337 -0.1235 -0.0246 2.2090 36836TIP3 OH267081 0.952 2.247 1.594 0.4759 -0.3413 -0.1984 36836TIP3 H167082 0.923 2.209 1.677 0.6938 -1.2770 -0.5372 36836TIP3 H267083 0.882 2.307 1.569 -0.5190 -1.5112 -0.2959 36837TIP3 OH267084 3.980 10.076 1.323 -0.4192 -0.2644 0.3998 36837TIP3 H167085 3.890 10.108 1.332 0.1082 1.1864 0.8480 36837TIP3 H267086 4.030 10.153 1.298 0.6443 -1.1490 -0.2950 36838TIP3 OH267087 1.665 10.285 3.564 -0.4845 -0.7143 0.0629 36838TIP3 H167088 1.658 10.343 3.640 1.1036 -1.9571 1.2310 36838TIP3 H267089 1.584 10.235 3.564 -0.2731 -1.1009 1.3401 36839TIP3 OH267090 4.917 1.738 1.349 -0.2615 0.3303 -0.2593 36839TIP3 H167091 4.890 1.667 1.289 -1.6741 -0.0457 0.7825 36839TIP3 H267092 4.867 1.814 1.320 -0.3486 0.3525 -0.0489 36840TIP3 OH267093 3.414 10.179 11.131 0.2317 0.2019 -0.4338 36840TIP3 H167094 3.491 10.163 11.186 -0.3831 -0.0102 0.3769 36840TIP3 H267095 3.426 10.268 11.098 0.6126 0.3232 0.0211 36841TIP3 OH267096 1.115 3.417 4.626 0.3326 -0.3149 -0.0246 36841TIP3 H167097 1.139 3.438 4.716 1.9690 1.5597 -0.8130 36841TIP3 H267098 1.198 3.420 4.578 -0.6067 -0.4235 -1.7432 36842TIP3 OH267099 7.087 11.139 3.467 -0.5266 -0.2249 -0.3914 36842TIP3 H167100 7.148 11.075 3.431 -0.8023 -0.3739 -0.6007 36842TIP3 H267101 7.037 11.170 3.392 -0.4578 0.1712 -0.2773 36843TIP3 OH267102 9.518 5.843 3.163 0.1249 -0.1168 0.2389 36843TIP3 H167103 9.472 5.763 3.136 0.2950 0.2217 -1.0985 36843TIP3 H267104 9.611 5.819 3.159 0.1439 -0.2883 1.3082 36844TIP3 OH267105 11.639 3.533 1.055 0.2475 -0.2337 -1.1074 36844TIP3 H167106 11.668 3.514 0.966 -0.7890 -0.7365 -1.3513 36844TIP3 H267107 11.545 3.549 1.047 0.2713 0.4634 -0.2102 36845TIP3 OH267108 7.092 9.814 3.862 -0.2506 -0.4286 -0.0932 36845TIP3 H167109 7.046 9.887 3.819 0.5193 -0.1088 -0.3888 36845TIP3 H267110 7.049 9.805 3.947 0.4752 1.2205 0.4807 36846TIP3 OH267111 0.692 10.886 8.465 -0.3414 0.1920 -0.1104 36846TIP3 H167112 0.766 10.947 8.464 0.7125 -0.7464 3.5141 36846TIP3 H267113 0.731 10.800 8.450 -1.4200 0.0394 -2.4357 36847TIP3 OH267114 7.470 3.649 0.112 0.1635 -0.3556 -0.4237 36847TIP3 H167115 7.514 3.727 0.079 0.0585 -0.0857 0.0601 36847TIP3 H267116 7.529 3.616 0.180 -1.3654 1.2915 1.8629 36848TIP3 OH267117 0.870 10.197 4.084 0.1128 0.0067 0.4621 36848TIP3 H167118 0.800 10.155 4.035 0.1791 -0.7775 1.0075 36848TIP3 H267119 0.827 10.266 4.134 -0.2564 -0.3812 0.6899 36849TIP3 OH267120 9.245 3.187 0.935 0.2041 -0.5780 -0.0327 36849TIP3 H167121 9.336 3.178 0.964 0.3618 -1.7098 -0.7873 36849TIP3 H267122 9.250 3.243 0.857 0.4895 -1.8414 -0.9716 36850TIP3 OH267123 2.693 1.928 9.264 0.2381 -0.3320 -0.6214 36850TIP3 H167124 2.750 1.934 9.187 0.2508 0.2898 -0.5619 36850TIP3 H267125 2.690 2.016 9.300 0.4890 -0.6811 0.2878 36851TIP3 OH267126 9.535 2.194 3.723 0.5696 0.0591 -0.1749 36851TIP3 H167127 9.540 2.286 3.748 2.9710 0.2520 -1.0825 36851TIP3 H267128 9.592 2.149 3.786 -0.6718 -0.8746 0.3385 36852TIP3 OH267129 7.999 9.192 4.462 -0.0113 0.2411 0.3831 36852TIP3 H167130 7.949 9.230 4.390 2.2062 1.0482 -0.8482 36852TIP3 H267131 7.982 9.250 4.536 0.6367 1.6821 -0.5560 36853TIP3 OH267132 0.544 6.268 2.892 0.1103 0.4206 -0.1271 36853TIP3 H167133 0.531 6.361 2.913 0.5653 0.3083 0.7360 36853TIP3 H267134 0.458 6.237 2.864 -0.3696 0.7846 0.8985 36854TIP3 OH267135 2.552 10.371 0.094 -0.5634 -0.0500 -0.3440 36854TIP3 H167136 2.499 10.350 0.017 -0.1368 -0.8172 -0.4418 36854TIP3 H267137 2.639 10.338 0.072 -0.1929 0.6500 0.0604 36855TIP3 OH267138 0.438 11.263 2.630 0.0384 0.1935 -0.0345 36855TIP3 H167139 0.351 11.230 2.652 0.3970 0.1389 1.4646 36855TIP3 H267140 0.473 11.199 2.569 -0.1360 -1.0236 1.0884 36856TIP3 OH267141 7.898 2.132 4.291 0.1143 -0.5199 -0.0042 36856TIP3 H167142 7.814 2.085 4.288 0.4258 -1.0334 -1.8930 36856TIP3 H267143 7.873 2.224 4.297 -0.6259 -0.6043 -1.4162 36857TIP3 OH267144 4.502 1.818 10.984 -0.2196 0.4067 -0.1506 36857TIP3 H167145 4.582 1.770 10.961 -0.3033 -0.8132 1.8196 36857TIP3 H267146 4.532 1.907 11.004 0.5069 0.2100 -0.3560 36858TIP3 OH267147 10.792 7.651 8.856 0.1906 -0.3856 0.0891 36858TIP3 H167148 10.846 7.596 8.799 -0.8310 0.3945 -1.7217 36858TIP3 H267149 10.709 7.661 8.809 0.4610 3.0106 0.0648 36859TIP3 OH267150 5.923 1.729 2.749 -0.2637 0.0568 -0.9903 36859TIP3 H167151 5.847 1.739 2.806 0.7804 -0.5181 0.5643 36859TIP3 H267152 5.923 1.807 2.694 -0.2872 1.5857 1.0802 36860TIP3 OH267153 9.980 2.903 0.741 0.5242 -0.0593 -0.3565 36860TIP3 H167154 9.920 2.853 0.685 -0.3072 -1.5392 1.7287 36860TIP3 H267155 10.064 2.857 0.732 0.4487 -0.1655 -0.5442 36861TIP3 OH267156 9.530 10.459 4.289 -0.0616 -0.5374 0.3729 36861TIP3 H167157 9.470 10.518 4.244 0.5322 0.6423 1.0777 36861TIP3 H267158 9.609 10.458 4.235 0.3864 0.3155 0.9889 36862TIP3 OH267159 9.750 11.226 3.660 -0.1185 0.1218 0.9016 36862TIP3 H167160 9.738 11.152 3.600 -1.8004 1.7425 -0.9204 36862TIP3 H267161 9.827 11.271 3.627 -0.4489 0.4462 0.5593 36863TIP3 OH267162 9.298 1.099 0.917 0.0459 0.0855 0.0022 36863TIP3 H167163 9.241 1.063 0.850 0.0354 0.4378 -0.1787 36863TIP3 H267164 9.381 1.054 0.905 0.1188 0.3263 -0.4075 36864TIP3 OH267165 6.998 1.727 1.950 0.0101 0.6788 -0.1781 36864TIP3 H167166 6.951 1.800 1.910 -2.1560 -0.1756 0.6553 36864TIP3 H267167 6.934 1.656 1.954 1.3328 -0.5284 1.1553 36865TIP3 OH267168 0.942 1.921 3.339 0.4219 0.1013 -0.3348 36865TIP3 H167169 0.892 1.988 3.293 -0.0439 1.2098 1.6798 36865TIP3 H267170 0.890 1.841 3.329 -2.0325 1.2618 1.9202 36866TIP3 OH267171 7.753 11.205 4.571 -0.1732 -0.0613 -0.3348 36866TIP3 H167172 7.764 11.130 4.512 1.5925 -2.2354 2.4898 36866TIP3 H267173 7.834 11.255 4.561 -1.4329 1.7335 -2.3643 36867TIP3 OH267174 5.646 4.698 13.291 0.4813 0.4705 0.0489 36867TIP3 H167175 5.574 4.640 13.314 0.7557 0.1637 0.1460 36867TIP3 H267176 5.609 4.759 13.227 -0.2084 1.1363 1.0472 36868TIP3 OH267177 9.729 10.460 4.013 0.4056 0.3124 0.1587 36868TIP3 H167178 9.787 10.508 4.072 0.3738 -1.8523 2.1080 36868TIP3 H267179 9.775 10.378 3.995 0.0614 0.5872 -2.2920 36869TIP3 OH267180 8.579 0.253 4.698 0.3623 -0.3161 0.7198 36869TIP3 H167181 8.509 0.267 4.762 0.1862 -1.2627 0.7456 36869TIP3 H267182 8.652 0.220 4.750 0.3923 -0.5820 0.5100 36870TIP3 OH267183 10.188 10.804 2.522 -0.3903 -0.3774 0.2114 36870TIP3 H167184 10.138 10.734 2.564 -0.5565 0.0073 0.6657 36870TIP3 H267185 10.212 10.863 2.594 0.6770 -0.5303 -0.0039 36871TIP3 OH267186 8.545 0.916 4.171 0.1377 0.1062 -0.6728 36871TIP3 H167187 8.536 1.006 4.204 0.3560 -0.0324 -0.2441 36871TIP3 H267188 8.636 0.910 4.142 0.4092 -0.2991 0.2454 36872TIP3 OH267189 10.075 0.199 9.053 -0.4589 -0.2107 -0.6191 36872TIP3 H167190 10.136 0.257 9.007 -1.1182 0.0134 -1.2451 36872TIP3 H267191 10.020 0.163 8.983 -1.3046 -0.0832 -0.0382 36873TIP3 OH267192 7.755 0.165 4.952 -0.2167 -0.8455 -0.0473 36873TIP3 H167193 7.818 0.110 4.905 -0.0832 -1.4201 0.7936 36873TIP3 H267194 7.730 0.114 5.028 1.1485 0.8536 1.6608 36874TIP3 OH267195 6.263 0.113 4.655 0.2707 -1.5086 0.1329 36874TIP3 H167196 6.348 0.086 4.689 0.5155 0.3120 1.1077 36874TIP3 H267197 6.200 0.075 4.715 0.4938 -1.4726 0.3918 36875TIP3 OH267198 5.849 7.422 3.514 0.2705 0.4860 0.2952 36875TIP3 H167199 5.809 7.477 3.581 -0.0939 0.1935 0.3205 36875TIP3 H267200 5.775 7.379 3.471 0.5836 -0.6278 0.8316 36876TIP3 OH267201 6.719 8.264 4.519 0.8743 0.1010 0.0738 36876TIP3 H167202 6.695 8.249 4.428 -1.5185 0.9931 0.4566 36876TIP3 H267203 6.680 8.350 4.540 -1.1410 -1.2863 2.6401 36877TIP3 OH267204 5.897 6.893 1.776 0.1509 -0.5383 -0.0297 36877TIP3 H167205 5.897 6.818 1.716 2.1002 -1.7230 1.3439 36877TIP3 H267206 5.846 6.863 1.851 -0.1289 -0.0011 -0.0032 36878TIP3 OH267207 10.081 10.628 12.680 -0.0735 0.0269 0.1553 36878TIP3 H167208 10.110 10.573 12.607 0.0065 -1.0733 0.9842 36878TIP3 H267209 9.986 10.612 12.685 -0.0017 -0.2821 0.5867 36879TIP3 OH267210 6.355 2.707 4.230 -0.0750 0.2840 -0.3240 36879TIP3 H167211 6.328 2.729 4.141 -1.3619 -0.7310 -0.2227 36879TIP3 H267212 6.449 2.692 4.225 0.4659 3.2152 -0.8821 36880TIP3 OH267213 9.222 3.417 2.367 0.4408 0.6684 -0.4566 36880TIP3 H167214 9.148 3.409 2.306 1.5822 2.6595 -2.2435 36880TIP3 H267215 9.217 3.506 2.400 2.5660 1.2042 -1.4210 36881TIP3 OH267216 0.345 0.311 5.044 -0.2035 -0.0334 0.0878 36881TIP3 H167217 0.250 0.300 5.041 -0.1711 -0.1563 -1.7177 36881TIP3 H267218 0.358 0.405 5.029 -0.0701 0.4162 2.6060 36882TIP3 OH267219 6.970 3.920 4.491 -0.3164 -0.5116 -0.3847 36882TIP3 H167220 7.020 3.839 4.484 0.0451 -0.2192 -1.3654 36882TIP3 H267221 6.960 3.934 4.585 1.7404 -0.4134 -0.1417 36883TIP3 OH267222 8.046 10.479 11.483 -0.2557 0.0347 -0.5431 36883TIP3 H167223 8.029 10.538 11.557 1.2692 -0.4507 0.2177 36883TIP3 H267224 8.110 10.416 11.516 1.7118 0.7519 -2.7230 36884TIP3 OH267225 6.099 3.643 3.431 0.0194 0.1786 -0.2975 36884TIP3 H167226 6.144 3.619 3.350 0.2526 1.5028 -0.5991 36884TIP3 H267227 6.044 3.568 3.451 0.1940 -0.3074 -1.5113 36885TIP3 OH267228 4.783 10.206 11.291 -0.1712 -0.6189 0.1202 36885TIP3 H167229 4.876 10.187 11.304 -0.3258 -0.6514 1.2439 36885TIP3 H267230 4.741 10.179 11.373 -1.0915 -0.0818 -0.1620 36886TIP3 OH267231 8.888 10.863 4.006 0.0443 -0.7896 -0.3890 36886TIP3 H167232 8.946 10.934 3.978 1.2786 -1.9568 -0.8843 36886TIP3 H267233 8.815 10.908 4.049 0.4645 0.8110 -1.2529 36887TIP3 OH267234 9.206 9.788 3.606 -0.3389 0.2519 0.6008 36887TIP3 H167235 9.235 9.708 3.562 0.7053 2.9308 -4.4362 36887TIP3 H267236 9.111 9.777 3.616 -0.3324 -1.3455 -0.6715 36888TIP3 OH267237 10.142 10.955 5.220 0.1305 -0.3884 0.6325 36888TIP3 H167238 10.166 10.872 5.261 -1.2509 -0.6569 0.9743 36888TIP3 H267239 10.063 10.983 5.268 0.7223 1.2639 0.7097 36889TIP3 OH267240 0.365 10.638 0.282 -0.4304 0.1251 0.2921 36889TIP3 H167241 0.329 10.557 0.317 -0.9758 0.3527 0.2729 36889TIP3 H267242 0.348 10.633 0.188 -1.6218 0.8237 0.4502 36890TIP3 OH267243 10.206 4.648 3.279 0.0427 -0.0543 0.1101 36890TIP3 H167244 10.140 4.628 3.213 -0.5856 2.0486 0.0390 36890TIP3 H267245 10.162 4.705 3.342 1.0163 -0.9062 1.6451 36891TIP3 OH267246 8.768 8.220 3.368 -0.2919 0.2607 0.2486 36891TIP3 H167247 8.856 8.229 3.407 -0.3332 0.8479 0.2097 36891TIP3 H267248 8.715 8.181 3.437 0.1704 -0.7802 0.0334 36892TIP3 OH267249 1.392 0.744 1.405 0.1568 -0.2691 0.1192 36892TIP3 H167250 1.339 0.749 1.484 -1.2405 -1.1071 -0.7205 36892TIP3 H267251 1.369 0.660 1.365 0.2003 0.4769 -1.5848 36893TIP3 OH267252 9.298 2.895 2.942 -0.2004 -0.1857 -0.0069 36893TIP3 H167253 9.334 2.918 2.856 -2.0360 0.3987 -0.6643 36893TIP3 H267254 9.280 2.801 2.935 -1.1705 0.0228 -0.6268 36894TIP3 OH267255 6.106 1.777 4.872 0.4042 0.0022 0.1643 36894TIP3 H167256 6.015 1.798 4.891 0.2681 -1.7705 1.6668 36894TIP3 H267257 6.141 1.857 4.832 -1.2573 1.4313 1.4280 36895TIP3 OH267258 9.126 6.840 3.415 -0.0991 0.0373 0.2823 36895TIP3 H167259 9.030 6.846 3.415 -0.1665 -0.8944 -0.1064 36895TIP3 H267260 9.146 6.779 3.344 0.7603 -0.1295 0.6586 36896TIP3 OH267261 6.781 6.900 2.527 0.0194 0.4438 0.6076 36896TIP3 H167262 6.734 6.822 2.556 -1.0380 0.9043 0.1738 36896TIP3 H267263 6.871 6.869 2.513 -0.7913 -1.2073 -1.5164 36897TIP3 OH267264 8.273 4.745 4.336 0.0178 0.0371 -0.6376 36897TIP3 H167265 8.345 4.711 4.282 0.8302 0.3537 0.2221 36897TIP3 H267266 8.244 4.670 4.388 0.7422 0.2563 0.1007 36898TIP3 OH267267 7.231 5.223 3.564 0.7021 0.1821 0.9974 36898TIP3 H167268 7.304 5.175 3.525 0.6514 1.1548 -0.4028 36898TIP3 H267269 7.169 5.234 3.491 0.1037 1.1512 1.6326 36899TIP3 OH267270 1.746 4.076 13.321 0.1143 0.2747 0.1285 36899TIP3 H167271 1.734 4.051 13.230 -0.3310 -1.1668 0.5647 36899TIP3 H267272 1.841 4.081 13.333 0.3396 -2.9965 0.4436 36900TIP3 OH267273 8.720 4.233 12.615 0.1672 -0.3349 0.0782 36900TIP3 H167274 8.654 4.302 12.610 1.2888 0.7211 -3.6810 36900TIP3 H267275 8.793 4.274 12.662 -0.0378 0.1906 -0.0579 36901TIP3 OH267276 9.178 1.035 3.651 0.7274 -0.1391 0.0016 36901TIP3 H167277 9.266 1.062 3.675 0.6439 0.1381 0.0060 36901TIP3 H267278 9.168 0.947 3.687 1.0001 -0.1697 -0.0006 36902TIP3 OH267279 9.457 1.221 2.858 0.8067 0.0021 0.4510 36902TIP3 H167280 9.368 1.244 2.832 0.6606 0.0712 0.9994 36902TIP3 H267281 9.487 1.159 2.791 0.1600 -0.4233 0.5490 36903TIP3 OH267282 5.565 4.643 4.260 0.2718 0.1252 0.1648 36903TIP3 H167283 5.517 4.563 4.238 -1.6117 0.8724 1.3542 36903TIP3 H267284 5.574 4.641 4.355 2.1420 0.3076 0.0345 36904TIP3 OH267285 4.814 2.854 13.200 -0.2675 -0.2042 0.6382 36904TIP3 H167286 4.890 2.906 13.173 -1.2614 0.9724 0.0290 36904TIP3 H267287 4.798 2.881 13.291 0.7520 -1.3459 1.1791 36905TIP3 OH267288 6.585 2.685 10.225 0.5680 -0.0889 0.0963 36905TIP3 H167289 6.543 2.648 10.147 0.0980 1.4173 -0.3899 36905TIP3 H267290 6.678 2.669 10.212 0.7940 2.3565 -2.0511 36906TIP3 OH267291 10.589 2.453 2.849 0.1333 -0.2707 -0.0489 36906TIP3 H167292 10.629 2.505 2.779 -0.0186 2.1343 1.5360 36906TIP3 H267293 10.663 2.427 2.904 0.2492 -2.1384 -1.0082 36907TIP3 OH267294 8.415 9.152 2.695 0.2025 0.1384 0.2391 36907TIP3 H167295 8.473 9.178 2.766 0.2961 2.7100 -0.7041 36907TIP3 H267296 8.374 9.233 2.666 -1.8543 -1.2253 -0.9171 36908TIP3 OH267297 10.026 1.826 3.245 -0.2338 0.0912 -1.0766 36908TIP3 H167298 10.053 1.746 3.200 -1.6612 -0.5482 -0.8387 36908TIP3 H267299 10.099 1.846 3.304 -0.4316 -1.8303 -0.1171 36909TIP3 OH267300 4.526 0.573 3.401 -0.1239 0.4463 0.2656 36909TIP3 H167301 4.592 0.616 3.456 -0.1049 1.3662 -0.4453 36909TIP3 H267302 4.442 0.596 3.442 -0.0761 0.5102 0.3276 36910TIP3 OH267303 1.434 11.179 12.795 -0.0570 -0.4052 -0.5136 36910TIP3 H167304 1.494 11.252 12.808 -1.1598 0.4698 -0.1666 36910TIP3 H267305 1.411 11.184 12.702 -0.8910 0.3254 -0.2852 36911TIP3 OH267306 6.152 3.917 10.777 0.0720 -0.0162 -0.6223 36911TIP3 H167307 6.206 3.893 10.702 -1.1163 -0.1867 -1.4531 36911TIP3 H267308 6.101 3.993 10.746 -1.5353 -1.0178 -0.5373 36912TIP3 OH267309 4.665 2.800 4.955 0.7014 -0.0321 -0.1104 36912TIP3 H167310 4.691 2.815 4.864 0.2069 1.8249 0.0128 36912TIP3 H267311 4.603 2.728 4.951 -1.5528 1.8371 -1.7025 36913TIP3 OH267312 6.671 8.747 2.185 -0.2650 -0.1829 0.4220 36913TIP3 H167313 6.658 8.838 2.157 -0.3030 0.0653 1.2231 36913TIP3 H267314 6.715 8.755 2.270 -1.7804 -0.8869 1.2979 36914TIP3 OH267315 8.466 9.598 5.023 0.2152 -0.4746 0.7482 36914TIP3 H167316 8.526 9.566 5.091 -0.3055 -2.0738 0.4791 36914TIP3 H267317 8.520 9.604 4.945 1.5134 3.8363 1.6976 36915TIP3 OH267318 9.430 8.553 13.474 0.1163 -0.3684 -0.0475 36915TIP3 H167319 9.355 8.603 13.504 -1.4029 -2.3540 -0.2904 36915TIP3 H267320 9.499 8.572 13.537 -0.2802 2.1301 -0.2745 36916TIP3 OH267321 1.728 4.652 3.461 -0.4276 -0.3467 0.0469 36916TIP3 H167322 1.711 4.559 3.452 0.1740 -0.2865 -2.5067 36916TIP3 H267323 1.823 4.660 3.450 -0.4238 0.5181 0.6426 36917TIP3 OH267324 9.536 1.703 3.822 0.3618 0.0484 0.5127 36917TIP3 H167325 9.486 1.728 3.900 -0.8366 1.1597 -0.5735 36917TIP3 H267326 9.614 1.758 3.825 1.4953 -1.4966 2.0638 36918TIP3 OH267327 11.068 10.048 3.118 -0.3190 -0.1434 0.0031 36918TIP3 H167328 11.131 10.005 3.175 -2.4163 -2.6008 0.6293 36918TIP3 H267329 11.122 10.102 3.059 2.2921 -1.7321 0.7913 36919TIP3 OH267330 4.412 2.582 12.898 -0.2793 -0.5257 0.1541 36919TIP3 H167331 4.430 2.587 12.804 0.4981 -0.4103 0.2957 36919TIP3 H267332 4.489 2.538 12.935 -0.3480 -0.1368 0.7893 36920TIP3 OH267333 9.175 8.303 0.353 0.2191 -0.2294 0.1587 36920TIP3 H167334 9.090 8.346 0.357 -0.5965 -1.6549 -0.9300 36920TIP3 H267335 9.175 8.243 0.428 0.5786 0.2830 0.5771 36921TIP3 OH267336 11.056 5.630 11.096 0.0610 -0.0752 -0.5633 36921TIP3 H167337 11.142 5.644 11.134 -0.1856 1.2586 -0.4612 36921TIP3 H267338 11.073 5.588 11.011 0.8704 0.9982 -0.9459 36922TIP3 OH267339 1.833 5.620 13.309 0.4337 0.0419 0.4194 36922TIP3 H167340 1.916 5.642 13.350 0.4639 1.3083 -0.2855 36922TIP3 H267341 1.769 5.627 13.380 0.4889 2.1765 0.3334 36923TIP3 OH267342 9.475 3.164 1.375 0.4623 0.1605 0.3906 36923TIP3 H167343 9.484 3.243 1.427 -1.1378 0.3276 0.4562 36923TIP3 H267344 9.408 3.112 1.420 1.1564 -1.0311 0.1045 36924TIP3 OH267345 3.179 11.142 11.253 -0.3708 -0.0982 0.1232 36924TIP3 H167346 3.189 11.109 11.163 -0.2047 0.2597 0.0067 36924TIP3 H267347 3.163 11.064 11.305 -0.8311 -0.2741 -0.2710 36925TIP3 OH267348 3.696 6.919 0.838 -0.0856 -0.7231 0.3535 36925TIP3 H167349 3.714 6.825 0.827 -0.2706 -0.6132 -1.1875 36925TIP3 H267350 3.663 6.927 0.927 1.3368 -1.8899 1.0437 36926TIP3 OH267351 5.732 9.933 0.498 -0.0369 0.6377 -0.0518 36926TIP3 H167352 5.723 10.026 0.480 -1.8494 0.4110 -0.5172 36926TIP3 H267353 5.700 9.921 0.587 -1.3423 0.2638 -0.5491 36927TIP3 OH267354 6.237 10.110 12.132 -0.2849 -0.1223 -0.6906 36927TIP3 H167355 6.160 10.153 12.168 -0.9762 -0.3048 -1.9077 36927TIP3 H267356 6.225 10.114 12.037 1.4784 0.3292 -0.9270 36928TIP3 OH267357 8.224 0.947 5.016 -0.6536 -0.3208 -0.6256 36928TIP3 H167358 8.244 0.864 4.971 -0.0097 -1.5669 1.7772 36928TIP3 H267359 8.153 0.925 5.076 1.1593 0.1251 1.8563 36929TIP3 OH267360 2.144 5.947 9.851 -0.0208 0.3326 -0.2660 36929TIP3 H167361 2.157 5.871 9.908 0.6177 1.8033 1.6276 36929TIP3 H267362 2.061 5.985 9.880 0.3160 1.1105 -0.3030 36930TIP3 OH267363 11.053 10.525 9.792 0.1173 0.2769 -0.3627 36930TIP3 H167364 10.985 10.559 9.734 -0.9741 -0.4024 0.4731 36930TIP3 H267365 11.059 10.590 9.862 1.2402 0.9589 -1.0587 36931TIP3 OH267366 8.469 11.032 2.463 -0.1498 -0.0981 0.2724 36931TIP3 H167367 8.525 11.026 2.540 0.4233 -0.5384 -0.1666 36931TIP3 H267368 8.527 11.013 2.389 -1.0182 -1.3873 -0.1351 36932TIP3 OH267369 9.081 8.799 4.099 -0.2457 -0.0466 0.6110 36932TIP3 H167370 9.048 8.817 4.011 2.1390 -0.9212 -0.5426 36932TIP3 H267371 9.002 8.787 4.152 -1.7604 1.8147 -1.0830 36933TIP3 OH267372 3.072 2.224 1.288 0.2086 -0.2456 0.1649 36933TIP3 H167373 3.164 2.215 1.315 0.1156 -1.8550 0.0413 36933TIP3 H267374 3.029 2.146 1.322 -0.7343 -0.4226 -1.3439 36934TIP3 OH267375 1.409 8.088 2.002 0.1873 0.2672 -0.1101 36934TIP3 H167376 1.405 7.994 2.019 0.0144 0.1392 -0.8284 36934TIP3 H267377 1.319 8.112 1.980 0.6982 -0.0089 -2.9625 36935TIP3 OH267378 5.562 5.416 2.480 -0.0455 -0.2558 -0.1086 36935TIP3 H167379 5.468 5.402 2.480 -0.1755 0.5108 0.5030 36935TIP3 H267380 5.594 5.368 2.404 -1.1253 0.7017 -1.2088 36936TIP3 OH267381 8.072 9.010 11.754 0.1612 -0.2357 0.1674 36936TIP3 H167382 8.129 8.944 11.715 1.1908 1.2209 -0.8945 36936TIP3 H267383 8.006 8.960 11.802 2.0269 -1.9852 1.0231 36937TIP3 OH267384 10.508 11.208 13.565 0.2647 0.3696 0.5597 36937TIP3 H167385 10.498 11.271 13.636 1.5952 0.7321 0.4579 36937TIP3 H267386 10.420 11.174 13.550 -0.2841 1.3717 1.3803 36938TIP3 OH267387 0.350 8.471 4.532 0.2662 -0.3803 -0.0470 36938TIP3 H167388 0.337 8.464 4.627 -2.3461 3.6068 0.1368 36938TIP3 H267389 0.292 8.405 4.495 0.0425 -0.8561 1.1140 36939TIP3 OH267390 0.681 11.532 1.933 0.2025 -0.4539 0.4549 36939TIP3 H167391 0.706 11.542 2.025 1.0577 -1.7745 0.3864 36939TIP3 H267392 0.762 11.511 1.887 -0.4719 -1.5056 -0.3182 36940TIP3 OH267393 11.101 5.310 0.341 -0.5062 0.3005 0.5410 36940TIP3 H167394 11.087 5.249 0.414 1.6672 -0.3927 0.4523 36940TIP3 H267395 11.179 5.277 0.297 -0.6933 1.7814 -0.9897 36941TIP3 OH267396 10.706 0.533 9.696 0.5774 0.7726 -0.2111 36941TIP3 H167397 10.648 0.463 9.665 -1.1957 2.3652 -0.6839 36941TIP3 H267398 10.748 0.566 9.617 1.9211 -0.1178 0.0872 36942TIP3 OH267399 10.373 11.441 5.184 0.3619 -0.1763 -0.1438 36942TIP3 H167400 10.344 11.349 5.182 -0.3554 -0.0014 1.2692 36942TIP3 H267401 10.291 11.491 5.178 0.7195 0.3832 -0.4273 36943TIP3 OH267402 6.073 11.628 2.864 0.1321 0.5623 0.5450 36943TIP3 H167403 6.005 11.686 2.829 -1.9081 -1.4950 0.9078 36943TIP3 H267404 6.030 11.543 2.875 2.8058 -0.8945 0.6817 36944TIP3 OH267405 11.267 8.597 2.012 0.2471 -0.6988 0.5918 36944TIP3 H167406 11.179 8.603 1.974 0.9354 0.1122 -0.9541 36944TIP3 H267407 11.297 8.687 2.017 -0.0508 -0.6763 3.8066 36945TIP3 OH267408 4.560 6.153 3.230 -0.3697 -0.5304 0.4438 36945TIP3 H167409 4.602 6.069 3.248 0.4958 -0.2793 -0.3330 36945TIP3 H267410 4.466 6.133 3.228 -0.1032 -1.8265 -1.4555 36946TIP3 OH267411 11.224 10.637 2.911 0.6582 0.3161 -0.2040 36946TIP3 H167412 11.279 10.572 2.867 0.4990 0.1273 -0.1229 36946TIP3 H267413 11.280 10.676 2.977 0.7006 0.1410 -0.1383 36947TIP3 OH267414 2.276 5.784 0.585 -0.7415 -0.3461 -0.1954 36947TIP3 H167415 2.326 5.821 0.513 0.5644 0.0178 0.8653 36947TIP3 H267416 2.248 5.697 0.554 1.8261 -1.1997 -0.3021 36948TIP3 OH267417 11.454 7.394 2.910 0.1157 -0.4121 -0.3791 36948TIP3 H167418 11.500 7.412 2.828 0.8694 -0.6199 -0.0075 36948TIP3 H267419 11.453 7.478 2.956 1.2333 -0.6702 0.1552 36949TIP3 OH267420 6.611 5.019 3.167 -0.0290 0.6210 0.5916 36949TIP3 H167421 6.704 5.040 3.178 0.5549 -1.4237 -0.1332 36949TIP3 H267422 6.603 4.927 3.192 -1.5677 0.3146 -0.8170 36950TIP3 OH267423 2.220 4.341 3.224 0.0725 0.6025 0.2968 36950TIP3 H167424 2.130 4.311 3.216 -0.0006 0.8112 0.3083 36950TIP3 H267425 2.274 4.262 3.220 -0.0960 0.5021 0.0356 36951TIP3 OH267426 11.464 2.038 3.290 -0.6156 -0.1926 0.3182 36951TIP3 H167427 11.375 2.052 3.324 -0.9566 0.5906 -0.8405 36951TIP3 H267428 11.454 2.039 3.195 0.4768 -1.2916 0.1614 36952TIP3 OH267429 11.230 11.456 3.789 1.2180 0.7543 -0.0167 36952TIP3 H167430 11.162 11.486 3.730 1.7746 -1.6324 -2.0351 36952TIP3 H267431 11.217 11.361 3.795 2.8366 0.5652 1.5505 36953TIP3 OH267432 1.065 7.913 11.350 -0.0253 -0.7126 0.0996 36953TIP3 H167433 0.988 7.969 11.348 -0.3136 -1.0995 0.3078 36953TIP3 H267434 1.088 7.906 11.443 -0.5557 -1.6998 0.1676 36954TIP3 OH267435 7.831 0.440 2.461 -0.4341 0.3601 0.2790 36954TIP3 H167436 7.749 0.399 2.435 0.6866 -1.2752 -0.8374 36954TIP3 H267437 7.858 0.393 2.540 0.3495 -0.4154 -0.4315 36955TIP3 OH267438 11.059 2.259 3.657 -0.7503 -0.0009 -0.2511 36955TIP3 H167439 11.080 2.241 3.565 -0.2911 -1.0417 0.0508 36955TIP3 H267440 10.992 2.194 3.679 -0.2743 -0.2801 0.3833 36956TIP3 OH267441 5.260 8.745 4.009 0.9519 0.4805 -0.5136 36956TIP3 H167442 5.303 8.677 4.061 0.8470 0.7619 -0.0524 36956TIP3 H267443 5.332 8.800 3.979 0.9251 0.9628 0.2769 36957TIP3 OH267444 9.220 10.158 2.632 -0.1389 0.2920 -0.2988 36957TIP3 H167445 9.183 10.222 2.692 -2.0868 1.7071 -2.8328 36957TIP3 H267446 9.283 10.207 2.580 -0.8606 -0.0729 -1.5602 36958TIP3 OH267447 9.921 11.478 2.643 -0.4211 -0.3685 0.3772 36958TIP3 H167448 9.885 11.395 2.612 1.0023 -1.5824 1.8379 36958TIP3 H267449 9.854 11.512 2.703 -1.3244 -0.0499 -0.7534 36959TIP3 OH267450 3.611 10.240 0.864 -0.5227 -0.2141 0.2401 36959TIP3 H167451 3.706 10.242 0.850 -0.6362 -1.1223 -0.8399 36959TIP3 H267452 3.580 10.173 0.803 -1.5008 -2.0861 2.6359 36960TIP3 OH267453 7.314 5.344 4.839 -0.3732 1.1002 0.2043 36960TIP3 H167454 7.337 5.303 4.756 1.7873 1.8841 0.3655 36960TIP3 H267455 7.301 5.271 4.899 0.5667 0.5668 -0.2157 36961TIP3 OH267456 9.479 2.855 0.533 -0.8018 -0.2424 -0.3919 36961TIP3 H167457 9.413 2.884 0.596 0.2746 0.3259 0.4982 36961TIP3 H267458 9.507 2.934 0.489 0.6195 -0.1643 0.5633 36962TIP3 OH267459 9.649 8.769 2.663 0.7262 -0.7469 1.0188 36962TIP3 H167460 9.719 8.712 2.630 0.0589 -1.7262 1.2523 36962TIP3 H267461 9.576 8.709 2.682 -0.8533 0.4138 -0.9410 36963TIP3 OH267462 10.887 7.781 2.730 -0.2281 -0.5585 0.0745 36963TIP3 H167463 10.933 7.738 2.657 0.2355 0.8345 -0.4843 36963TIP3 H267464 10.881 7.873 2.704 -2.8781 -0.5610 0.3786 36964TIP3 OH267465 3.694 8.151 2.882 -0.0051 0.1488 -0.0498 36964TIP3 H167466 3.605 8.174 2.909 -0.2657 -0.5742 -0.2586 36964TIP3 H267467 3.706 8.061 2.914 -0.2718 -0.6878 -2.1390 36965TIP3 OH267468 11.316 5.185 4.116 0.4465 0.2237 -0.3055 36965TIP3 H167469 11.241 5.205 4.060 0.4289 1.7265 0.2259 36965TIP3 H267470 11.293 5.221 4.201 1.7057 0.5704 -0.0947 36966TIP3 OH267471 9.640 3.563 2.457 0.1703 -0.8724 -0.6010 36966TIP3 H167472 9.598 3.477 2.450 -1.3173 -0.1302 -1.0781 36966TIP3 H267473 9.568 3.625 2.464 1.2104 0.1661 2.7684 36967TIP3 OH267474 1.751 0.279 1.950 -0.0567 0.0890 0.0149 36967TIP3 H167475 1.709 0.276 2.037 0.4273 -0.7449 0.2377 36967TIP3 H267476 1.749 0.188 1.920 1.4602 0.0528 -0.0263 36968TIP3 OH267477 8.538 8.875 4.142 -0.6563 -0.0132 0.3800 36968TIP3 H167478 8.625 8.857 4.179 -0.8006 0.1657 0.8130 36968TIP3 H267479 8.481 8.807 4.180 -0.7575 0.0252 0.2975 36969TIP3 OH267480 8.566 5.109 9.061 0.5396 0.1259 -0.0028 36969TIP3 H167481 8.657 5.099 9.087 0.4916 -1.8904 -0.4850 36969TIP3 H267482 8.571 5.132 8.968 0.5576 0.0487 -0.0213 36970TIP3 OH267483 8.925 7.737 5.028 -0.4766 -0.0813 -0.3493 36970TIP3 H167484 8.989 7.779 5.085 -0.7363 0.6713 -0.6008 36970TIP3 H267485 8.976 7.700 4.956 -0.3003 0.2706 -0.4041 36971TIP3 OH267486 2.802 4.089 1.268 0.3570 -0.1960 0.5320 36971TIP3 H167487 2.741 4.018 1.249 -0.8935 0.4204 1.9720 36971TIP3 H267488 2.775 4.160 1.210 -0.3651 0.0913 1.1976 36972TIP3 OH267489 7.509 11.091 4.683 -0.0896 0.0139 -0.5430 36972TIP3 H167490 7.569 11.136 4.624 0.4250 1.4225 0.9530 36972TIP3 H267491 7.448 11.160 4.713 -0.4198 -0.6672 0.4261 36973TIP3 OH267492 6.834 4.398 2.558 -0.2132 0.7460 0.7683 36973TIP3 H167493 6.916 4.357 2.587 -0.5009 0.6149 1.4228 36973TIP3 H267494 6.772 4.326 2.553 0.4113 0.2842 -2.6830 36974TIP3 OH267495 8.354 3.067 3.644 -0.2339 0.3123 -0.1386 36974TIP3 H167496 8.404 3.028 3.572 -3.2633 -2.4240 -1.0501 36974TIP3 H267497 8.265 3.074 3.609 -1.2224 1.7874 2.4103 36975TIP3 OH267498 0.383 10.598 0.946 -0.5343 0.1084 -0.1090 36975TIP3 H167499 0.405 10.674 1.000 0.6513 -0.8317 0.8139 36975TIP3 H267500 0.317 10.630 0.884 -0.6906 1.6548 0.7984 36976TIP3 OH267501 5.728 9.225 3.600 -0.0626 0.0049 -0.1059 36976TIP3 H167502 5.814 9.232 3.557 -0.1683 0.9200 -0.1762 36976TIP3 H267503 5.666 9.219 3.527 -0.0785 -0.5286 -0.0550 36977TIP3 OH267504 1.311 4.964 0.646 -0.2257 -0.0001 -0.2115 36977TIP3 H167505 1.345 4.905 0.579 3.1211 0.3614 0.9713 36977TIP3 H267506 1.319 4.914 0.728 1.2430 1.5077 0.6109 36978TIP3 OH267507 8.984 5.785 1.580 -0.0050 -0.0408 0.8008 36978TIP3 H167508 8.954 5.804 1.669 0.1589 -2.0080 1.3194 36978TIP3 H267509 8.956 5.694 1.564 0.9781 -0.1117 -0.7227 36979TIP3 OH267510 8.092 8.574 13.315 -0.0763 -0.1736 -0.8533 36979TIP3 H167511 8.147 8.632 13.263 -1.0690 -0.6752 -2.5743 36979TIP3 H267512 8.077 8.498 13.258 -0.1255 -1.3876 0.7143 36980TIP3 OH267513 9.089 11.392 2.419 0.2678 -1.2396 0.1451 36980TIP3 H167514 9.028 11.464 2.403 0.6954 -0.7479 0.6534 36980TIP3 H267515 9.089 11.341 2.338 -1.1326 -1.4996 0.2971 36981TIP3 OH267516 9.729 3.085 2.899 -0.4602 -0.6232 0.0694 36981TIP3 H167517 9.765 3.002 2.931 -0.8692 0.0879 2.5761 36981TIP3 H267518 9.656 3.104 2.958 -0.5871 1.3623 -0.6510 36982TIP3 OH267519 7.239 0.108 1.275 -0.6870 0.5410 -0.0959 36982TIP3 H167520 7.215 0.153 1.194 -1.8590 0.2087 0.0454 36982TIP3 H267521 7.197 0.022 1.267 -0.3939 0.3223 0.6457 36983TIP3 OH267522 4.057 0.517 3.261 -1.1391 0.5841 -0.3211 36983TIP3 H167523 4.050 0.430 3.222 0.6764 0.3671 -0.2601 36983TIP3 H267524 4.004 0.512 3.341 -1.9973 -0.0772 -0.9145 36984TIP3 OH267525 0.564 5.683 3.813 0.2455 0.4093 0.0630 36984TIP3 H167526 0.582 5.696 3.720 2.8548 0.1487 0.4737 36984TIP3 H267527 0.528 5.594 3.818 0.8912 0.0963 -0.6108 36985TIP3 OH267528 7.493 3.901 13.592 0.1898 0.0926 -0.7011 36985TIP3 H167529 7.498 3.990 13.557 -1.6129 0.4848 -0.0858 36985TIP3 H267530 7.422 3.860 13.542 -2.2150 0.5485 2.0396 36986TIP3 OH267531 8.154 5.479 3.320 -0.0729 0.3730 0.0166 36986TIP3 H167532 8.190 5.410 3.265 -1.5265 -1.4171 1.2008 36986TIP3 H267533 8.152 5.556 3.263 1.7165 -0.4947 -1.3047 36987TIP3 OH267534 10.248 0.762 3.316 0.5546 0.5513 -0.1791 36987TIP3 H167535 10.306 0.790 3.244 1.1348 -0.6714 -0.2206 36987TIP3 H267536 10.183 0.706 3.274 1.1211 -0.4794 0.2819 36988TIP3 OH267537 2.646 1.690 0.883 -0.0058 -0.0242 0.3102 36988TIP3 H167538 2.658 1.645 0.967 2.0109 -1.0860 -0.4883 36988TIP3 H267539 2.657 1.783 0.905 0.4288 -0.2782 1.2450 36989TIP3 OH267540 5.568 11.210 3.263 0.3860 -0.0259 0.7458 36989TIP3 H167541 5.528 11.283 3.217 1.3159 -0.1047 -0.2455 36989TIP3 H267542 5.580 11.240 3.353 0.8494 1.0907 0.3260 36990TIP3 OH267543 6.325 8.809 3.178 0.7636 -0.1321 -0.3164 36990TIP3 H167544 6.307 8.867 3.253 0.7661 1.6272 -1.6069 36990TIP3 H267545 6.343 8.724 3.218 2.0946 1.0234 1.7912 36991TIP3 OH267546 6.736 3.345 0.801 0.3101 0.3535 0.1315 36991TIP3 H167547 6.728 3.288 0.878 4.1615 -0.1573 0.3388 36991TIP3 H267548 6.745 3.284 0.728 0.1079 0.8044 -0.2710 36992TIP3 OH267549 10.427 0.524 3.878 0.2672 -0.3011 -0.3527 36992TIP3 H167550 10.453 0.508 3.788 -0.2867 -0.6563 -0.4521 36992TIP3 H267551 10.373 0.602 3.874 -1.0149 -1.1716 -0.5557 36993TIP3 OH267552 11.287 3.215 3.491 -0.6029 1.0327 -0.6488 36993TIP3 H167553 11.351 3.241 3.558 0.8933 0.7304 -1.8954 36993TIP3 H267554 11.291 3.286 3.426 -0.1019 0.0873 -1.6792 36994TIP3 OH267555 3.099 1.199 3.810 -0.0380 -0.2011 0.0321 36994TIP3 H167556 3.162 1.168 3.876 0.3158 -0.9098 -0.6232 36994TIP3 H267557 3.094 1.128 3.746 -1.0736 0.0956 -0.2342 36995TIP3 OH267558 8.507 8.507 12.615 0.2387 0.0803 -0.4792 36995TIP3 H167559 8.493 8.486 12.523 -0.4272 0.1443 -0.3939 36995TIP3 H267560 8.452 8.583 12.631 0.0376 -0.1746 0.0721 36996TIP3 OH267561 7.923 4.250 1.656 0.5108 0.5850 -0.4901 36996TIP3 H167562 7.967 4.183 1.603 -0.5297 -2.0135 1.6751 36996TIP3 H267563 7.985 4.267 1.727 0.1854 0.8630 -0.2742 36997TIP3 OH267564 10.058 1.240 0.305 -0.4341 0.5054 -0.5534 36997TIP3 H167565 10.018 1.159 0.335 -1.8185 1.2329 -0.3766 36997TIP3 H267566 10.128 1.257 0.368 1.3485 -1.6540 -1.7978 36998TIP3 OH267567 1.685 4.252 0.415 -0.0450 -0.2168 -0.5872 36998TIP3 H167568 1.724 4.332 0.450 0.9804 -0.6922 -0.6150 36998TIP3 H267569 1.758 4.204 0.377 -0.6934 -1.0433 -0.8201 36999TIP3 OH267570 8.675 11.265 4.965 0.3844 -0.6953 0.3636 36999TIP3 H167571 8.639 11.189 5.010 1.2354 -0.3786 1.6457 36999TIP3 H267572 8.680 11.333 5.033 0.7523 0.1284 -0.4605 37000TIP3 OH267573 7.547 1.677 4.105 -0.2826 0.4964 -0.2876 37000TIP3 H167574 7.537 1.595 4.152 1.1228 0.0152 -0.7775 37000TIP3 H267575 7.475 1.732 4.137 -0.4610 -0.4514 1.0201 37001TIP3 OH267576 2.786 2.503 3.377 -0.2001 0.2030 0.0259 37001TIP3 H167577 2.820 2.562 3.444 0.7596 -1.6387 1.2517 37001TIP3 H267578 2.854 2.503 3.309 -0.6304 1.1771 -0.4202 37002TIP3 OH267579 5.632 11.227 3.587 0.1653 -0.2610 0.0598 37002TIP3 H167580 5.640 11.243 3.680 0.9677 1.4902 -0.2719 37002TIP3 H267581 5.721 11.203 3.559 -0.6154 -3.8536 0.1993 37003TIP3 OH267582 7.520 10.212 3.436 0.8511 -0.1360 -1.0076 37003TIP3 H167583 7.566 10.146 3.487 -0.2643 1.3113 2.1103 37003TIP3 H267584 7.583 10.283 3.425 0.9706 -0.2902 -1.3301 37004TIP3 OH267585 6.936 10.907 1.936 -0.0765 0.7293 -0.2531 37004TIP3 H167586 6.908 10.998 1.922 -0.1918 1.3375 3.1358 37004TIP3 H267587 7.011 10.913 1.995 -1.3456 -1.3922 1.7336 37005TIP3 OH267588 8.681 4.336 2.309 0.1155 -0.0739 -0.5992 37005TIP3 H167589 8.767 4.304 2.280 0.3699 -0.5170 0.6063 37005TIP3 H267590 8.673 4.305 2.399 -1.3619 -0.1355 -0.7310 37006TIP3 OH267591 2.994 7.586 2.454 -0.5794 -0.4506 -0.3743 37006TIP3 H167592 3.054 7.660 2.443 -0.1902 -0.4051 1.6422 37006TIP3 H267593 2.973 7.558 2.365 1.5129 0.2614 -1.1434 37007TIP3 OH267594 2.731 9.774 4.218 0.6253 -0.6171 0.2813 37007TIP3 H167595 2.742 9.866 4.239 0.0487 -0.0549 -1.6975 37007TIP3 H267596 2.674 9.740 4.288 0.5229 0.6011 0.8099 37008TIP3 OH267597 4.642 10.476 2.340 0.0312 -0.2343 0.0373 37008TIP3 H167598 4.723 10.498 2.294 -1.1833 4.3734 -0.4167 37008TIP3 H267599 4.666 10.478 2.433 0.7412 -0.4152 -0.1376 37009TIP3 OH267600 5.354 7.996 2.992 0.5071 -0.0829 0.2986 37009TIP3 H167601 5.431 7.987 3.048 -0.4061 -1.8719 1.3487 37009TIP3 H267602 5.377 7.950 2.911 1.4125 1.5400 -0.4153 37010TIP3 OH267603 2.073 10.826 4.247 0.6336 -0.5354 -0.0254 37010TIP3 H167604 2.048 10.853 4.335 3.7563 -2.6696 1.7299 37010TIP3 H267605 2.142 10.887 4.221 -1.0703 0.8263 -1.6285 37011TIP3 OH267606 0.384 1.312 9.175 -0.1521 0.4779 0.0853 37011TIP3 H167607 0.389 1.330 9.081 -1.1362 0.2222 -0.0283 37011TIP3 H267608 0.434 1.231 9.187 0.9435 1.1234 -0.0256 37012TIP3 OH267609 10.880 11.425 3.584 -0.4089 -0.1841 0.3537 37012TIP3 H167610 10.924 11.494 3.535 0.6258 -0.9081 0.2378 37012TIP3 H267611 10.802 11.467 3.621 1.3726 1.6676 2.2198 37013TIP3 OH267612 10.882 10.743 0.926 0.8088 -0.2650 -0.0825 37013TIP3 H167613 10.858 10.664 0.877 -1.1880 0.1469 0.1279 37013TIP3 H267614 10.896 10.809 0.859 0.6860 -0.3569 -0.2000 37014TIP3 OH267615 6.410 1.973 2.978 0.1615 -0.6703 0.0806 37014TIP3 H167616 6.354 2.042 3.012 -0.3068 -1.2459 0.5143 37014TIP3 H267617 6.400 1.901 3.040 2.1020 -0.4883 0.6873 37015TIP3 OH267618 2.338 9.839 3.031 0.3521 0.2237 -0.4205 37015TIP3 H167619 2.389 9.802 3.103 -1.1276 0.3163 0.7312 37015TIP3 H267620 2.329 9.767 2.968 2.3929 0.3959 -0.9680 37016TIP3 OH267621 10.317 8.488 4.770 -0.0833 0.2350 0.3350 37016TIP3 H167622 10.383 8.552 4.798 -0.7423 1.1272 -0.0960 37016TIP3 H267623 10.345 8.405 4.810 2.4316 0.1124 -1.4311 37017TIP3 OH267624 2.388 8.888 11.943 -0.2038 0.2650 0.0387 37017TIP3 H167625 2.386 8.944 12.021 -0.8863 -1.0672 1.0100 37017TIP3 H267626 2.449 8.818 11.965 -2.5291 -1.7209 0.5788 37018TIP3 OH267627 4.900 3.994 12.073 0.1655 0.4176 -0.0229 37018TIP3 H167628 4.984 3.987 12.119 0.1125 -1.8251 -0.1271 37018TIP3 H267629 4.843 4.041 12.134 0.7355 -0.4933 1.2831 37019TIP3 OH267630 0.497 1.495 1.477 -0.6931 0.2692 0.1650 37019TIP3 H167631 0.486 1.580 1.519 -2.4163 -0.1199 0.5776 37019TIP3 H267632 0.584 1.465 1.505 0.3998 2.3142 -0.8420 37020TIP3 OH267633 4.775 7.749 2.000 0.8333 -0.2701 -0.7568 37020TIP3 H167634 4.683 7.720 1.995 -0.3597 2.1941 2.6975 37020TIP3 H267635 4.783 7.814 1.931 -0.4013 0.2433 -0.4578 37021TIP3 OH267636 6.992 1.332 0.303 -0.2181 -0.0968 -0.0549 37021TIP3 H167637 7.038 1.273 0.362 0.2255 -1.2292 -1.4826 37021TIP3 H267638 6.920 1.279 0.267 -0.6648 0.6543 -0.2914 37022TIP3 OH267639 6.273 6.022 2.452 -0.6847 -0.3774 0.0418 37022TIP3 H167640 6.188 6.066 2.459 -1.3957 -1.3745 -1.8648 37022TIP3 H267641 6.252 5.930 2.435 0.7892 -1.2831 2.5695 37023TIP3 OH267642 7.793 11.080 13.280 0.3754 0.6786 -0.0631 37023TIP3 H167643 7.708 11.059 13.319 0.5295 0.8872 0.3952 37023TIP3 H267644 7.846 11.002 13.297 -0.0135 0.1288 -1.2460 37024TIP3 OH267645 3.006 6.148 4.743 0.7422 0.0779 0.2846 37024TIP3 H167646 3.009 6.243 4.730 0.8061 -0.0714 -0.8592 37024TIP3 H267647 3.012 6.137 4.838 -1.5316 1.3262 0.6514 37025TIP3 OH267648 9.211 2.552 4.130 0.3864 0.1588 -0.6073 37025TIP3 H167649 9.148 2.604 4.080 -0.6917 -1.3758 -0.9309 37025TIP3 H267650 9.289 2.548 4.074 2.0871 4.5376 1.0014 37026TIP3 OH267651 3.234 0.961 3.460 -0.4652 -0.1545 -0.7373 37026TIP3 H167652 3.178 1.005 3.396 0.5083 0.8196 -0.9646 37026TIP3 H267653 3.291 0.905 3.408 -0.5631 -0.3726 -0.6074 37027TIP3 OH267654 1.571 11.066 4.150 0.1752 -0.4773 -0.1448 37027TIP3 H167655 1.645 11.085 4.207 -0.6783 0.1153 0.8046 37027TIP3 H267656 1.601 10.994 4.094 1.3944 -0.3567 0.3302 37028TIP3 OH267657 8.709 4.724 3.747 -0.2110 -0.2566 -0.5010 37028TIP3 H167658 8.755 4.771 3.817 0.5457 -0.6968 -0.6932 37028TIP3 H267659 8.716 4.781 3.671 0.0331 -0.3262 -0.5321 37029TIP3 OH267660 6.407 9.289 3.923 0.3097 -0.1982 -0.1570 37029TIP3 H167661 6.313 9.280 3.906 -0.0277 -0.6938 1.7630 37029TIP3 H267662 6.424 9.383 3.914 -0.3627 -0.1058 -0.5612 37030TIP3 OH267663 7.814 8.155 2.824 -0.1236 -0.3065 -0.7887 37030TIP3 H167664 7.849 8.072 2.790 -1.5516 -0.4761 -1.9530 37030TIP3 H267665 7.832 8.218 2.754 1.0734 0.4463 0.1451 37031TIP3 OH267666 6.065 10.779 10.208 -0.1675 0.1385 0.1727 37031TIP3 H167667 6.034 10.868 10.225 -4.1650 -0.7306 -1.3542 37031TIP3 H267668 6.022 10.725 10.273 1.8456 -0.8160 0.7913 37032TIP3 OH267669 1.106 8.523 4.036 0.0171 -0.0394 -0.1031 37032TIP3 H167670 1.127 8.562 4.121 0.2177 -0.6415 0.1296 37032TIP3 H267671 1.129 8.591 3.972 1.7671 -0.2974 0.1942 37033TIP3 OH267672 0.086 1.254 4.863 -0.2177 -0.3514 -0.1242 37033TIP3 H167673 0.060 1.170 4.900 -1.9461 -0.5081 -1.5824 37033TIP3 H267674 0.169 1.274 4.907 -0.2436 -2.3286 0.9623 37034TIP3 OH267675 9.136 1.159 1.972 0.6925 0.2683 -0.1929 37034TIP3 H167676 9.061 1.155 2.031 -0.0058 0.6413 -1.0418 37034TIP3 H267677 9.212 1.153 2.030 0.0311 1.0930 0.7937 37035TIP3 OH267678 1.544 10.636 0.414 0.4019 -0.3740 -0.4423 37035TIP3 H167679 1.578 10.557 0.371 -0.6622 -1.6143 0.8961 37035TIP3 H267680 1.602 10.706 0.384 3.2390 -2.1103 0.5422 37036TIP3 OH267681 0.621 8.374 3.689 0.0756 -0.1508 -0.6313 37036TIP3 H167682 0.582 8.358 3.603 0.4938 0.2898 -0.9103 37036TIP3 H267683 0.688 8.307 3.697 -0.6214 -0.8034 -0.2247 37037TIP3 OH267684 1.274 1.047 1.706 -0.3253 -0.5895 0.1206 37037TIP3 H167685 1.189 1.077 1.739 -0.8470 -2.0888 0.2194 37037TIP3 H267686 1.254 0.964 1.663 0.8536 -0.2146 -1.2284 37038TIP3 OH267687 9.104 1.536 0.641 -0.7191 -0.0974 0.2987 37038TIP3 H167688 9.037 1.603 0.630 -1.4880 -0.4827 2.1237 37038TIP3 H267689 9.184 1.585 0.658 -0.6955 0.3599 -1.0241 37039TIP3 OH267690 6.634 10.190 2.218 0.1679 0.0991 0.4066 37039TIP3 H167691 6.579 10.132 2.166 -0.0539 0.7125 -0.0583 37039TIP3 H267692 6.717 10.193 2.171 0.1190 0.2929 0.3298 37040TIP3 OH267693 0.111 9.013 3.032 -0.2632 0.0621 -0.7447 37040TIP3 H167694 0.185 9.069 3.055 -0.0101 -0.7564 0.5374 37040TIP3 H267695 0.045 9.074 2.998 0.2225 1.0673 0.0428 37041TIP3 OH267696 7.666 4.940 2.179 0.1727 0.1496 0.4483 37041TIP3 H167697 7.744 4.939 2.122 0.1838 1.5731 0.3911 37041TIP3 H267698 7.621 5.021 2.155 -2.8540 -1.9169 -1.4969 37042TIP3 OH267699 6.347 2.344 1.195 -0.2200 -0.4011 -0.4361 37042TIP3 H167700 6.337 2.254 1.225 -0.4846 -0.5481 -0.9568 37042TIP3 H267701 6.442 2.356 1.185 -0.0428 -0.0206 1.4362 37043TIP3 OH267702 11.031 1.144 4.433 -0.1176 0.5367 0.1967 37043TIP3 H167703 11.055 1.159 4.524 1.2310 0.8118 -0.1726 37043TIP3 H267704 11.090 1.074 4.404 -2.2878 -1.4186 0.2328 37044TIP3 OH267705 9.728 2.493 9.486 -0.0542 0.3962 0.6563 37044TIP3 H167706 9.634 2.505 9.504 -0.4538 -1.6897 0.2491 37044TIP3 H267707 9.762 2.448 9.564 -0.0697 -1.4398 -0.3238 37045TIP3 OH267708 5.215 8.842 1.828 -0.0411 0.3996 0.2005 37045TIP3 H167709 5.163 8.880 1.898 1.4420 1.1172 0.9737 37045TIP3 H267710 5.214 8.908 1.759 -0.8924 0.0189 -0.1511 37046TIP3 OH267711 10.561 8.263 13.541 -0.2052 -0.9040 -0.1823 37046TIP3 H167712 10.560 8.193 13.476 2.1542 -0.6921 -0.5184 37046TIP3 H267713 10.595 8.339 13.493 2.1408 -0.8906 1.3628 37047TIP3 OH267714 1.843 8.876 1.647 -0.4433 0.5308 0.4575 37047TIP3 H167715 1.925 8.828 1.654 0.2272 1.7465 1.2233 37047TIP3 H267716 1.861 8.946 1.585 -1.1565 0.3277 0.0077 37048TIP3 OH267717 6.667 0.155 0.116 -0.2884 0.3321 0.1181 37048TIP3 H167718 6.582 0.112 0.108 0.9454 -2.0913 -0.9040 37048TIP3 H267719 6.727 0.086 0.142 1.9839 1.1760 -2.3868 37049TIP3 OH267720 8.164 3.794 4.037 0.2369 0.6299 -0.5174 37049TIP3 H167721 8.137 3.886 4.044 0.3318 0.6595 -0.5406 37049TIP3 H267722 8.248 3.797 3.991 0.1178 0.5140 -0.7437 37050TIP3 OH267723 8.314 5.221 2.393 -0.5007 1.0093 0.1953 37050TIP3 H167724 8.267 5.235 2.476 -1.1890 -2.2325 0.4995 37050TIP3 H267725 8.406 5.216 2.419 -0.8896 -2.9634 1.4565 37051TIP3 OH267726 5.793 3.032 2.424 0.1520 -0.0074 -0.2348 37051TIP3 H167727 5.881 3.055 2.454 0.1276 2.3685 -1.7539 37051TIP3 H267728 5.761 2.970 2.489 2.3631 0.2382 1.1881 37052TIP3 OH267729 9.526 7.734 4.856 -0.3267 0.2334 0.3905 37052TIP3 H167730 9.523 7.702 4.946 1.0079 0.0439 0.3939 37052TIP3 H267731 9.438 7.766 4.839 -0.5352 0.5158 1.8533 37053TIP3 OH267732 0.189 8.940 1.936 -0.0197 0.6310 0.4833 37053TIP3 H167733 0.166 8.867 1.993 -0.6797 0.5194 0.0836 37053TIP3 H267734 0.280 8.959 1.957 0.2908 -0.5780 0.2953 37054TIP3 OH267735 1.545 7.792 1.569 -0.0199 -0.5270 0.1244 37054TIP3 H167736 1.567 7.699 1.569 0.4558 -0.4180 0.4553 37054TIP3 H267737 1.625 7.837 1.597 -0.6126 -0.1250 1.2917 37055TIP3 OH267738 10.606 3.054 2.168 0.3906 0.2472 -0.2354 37055TIP3 H167739 10.658 3.073 2.245 -1.8518 -1.8598 1.9953 37055TIP3 H267740 10.669 3.051 2.096 2.8123 0.7582 1.7371 37056TIP3 OH267741 10.230 10.575 4.676 -0.1656 -0.4274 -0.3175 37056TIP3 H167742 10.206 10.664 4.649 1.9845 0.8810 1.6638 37056TIP3 H267743 10.324 10.570 4.657 0.5986 -0.8019 3.0634 37057TIP3 OH267744 9.209 0.998 5.332 -0.0475 -0.3156 0.3960 37057TIP3 H167745 9.203 0.939 5.256 1.8565 -1.0442 0.7667 37057TIP3 H267746 9.258 1.074 5.300 -1.2872 0.4808 0.3041 37058TIP3 OH267747 6.206 4.368 1.597 0.6587 -0.0400 -0.1506 37058TIP3 H167748 6.272 4.352 1.530 0.6635 0.8022 -0.3650 37058TIP3 H267749 6.124 4.339 1.558 0.6741 0.3719 -0.4979 37059TIP3 OH267750 8.466 3.805 3.306 -0.9137 -0.3075 0.5705 37059TIP3 H167751 8.498 3.754 3.232 -1.0062 -1.1827 1.1215 37059TIP3 H267752 8.389 3.758 3.337 1.0876 -1.9898 3.4036 37060TIP3 OH267753 4.709 1.922 3.090 0.7012 0.4065 0.1158 37060TIP3 H167754 4.623 1.884 3.103 0.6516 1.0820 2.1381 37060TIP3 H267755 4.764 1.850 3.059 0.0938 -0.7873 1.7108 37061TIP3 OH267756 9.797 1.502 3.984 0.0622 0.2679 0.4801 37061TIP3 H167757 9.778 1.578 4.040 -0.4419 -1.0285 2.1269 37061TIP3 H267758 9.754 1.429 4.027 0.9043 -1.0548 -0.8458 37062TIP3 OH267759 3.816 0.906 11.739 -0.4575 -0.2340 -0.2484 37062TIP3 H167760 3.792 0.922 11.648 0.2093 -2.2332 -0.8502 37062TIP3 H267761 3.735 0.920 11.788 -1.2129 -0.5431 -1.3581 37063TIP3 OH267762 7.599 2.153 11.071 -1.1377 -0.0081 -0.1488 37063TIP3 H167763 7.590 2.076 11.127 1.6464 0.6374 1.3541 37063TIP3 H267764 7.669 2.129 11.009 -0.9864 0.9167 -0.3460 37064TIP3 OH267765 2.758 11.429 2.338 0.0948 -1.1361 0.6074 37064TIP3 H167766 2.770 11.495 2.270 1.0354 -0.1403 1.6814 37064TIP3 H267767 2.718 11.478 2.411 1.9948 -1.4041 1.9012 37065TIP3 OH267768 5.030 10.241 2.650 0.2291 0.3227 -0.1864 37065TIP3 H167769 5.003 10.214 2.738 4.2077 -2.1074 0.5112 37065TIP3 H267770 4.983 10.181 2.592 0.4872 -0.6329 0.5732 37066TIP3 OH267771 9.049 6.607 0.351 -0.1371 -0.3707 0.1225 37066TIP3 H167772 9.138 6.606 0.315 0.1801 0.5003 0.8425 37066TIP3 H267773 9.061 6.629 0.444 -1.1973 1.3293 -0.0997 37067TIP3 OH267774 2.442 7.233 12.631 -0.4164 0.1237 0.6310 37067TIP3 H167775 2.431 7.143 12.663 -3.6402 -0.9660 -2.7409 37067TIP3 H267776 2.380 7.285 12.682 -0.7613 -0.2217 0.5697 37068TIP3 OH267777 5.229 1.861 12.102 0.2542 -0.2773 -0.3564 37068TIP3 H167778 5.278 1.908 12.035 2.3289 0.2971 1.4591 37068TIP3 H267779 5.233 1.917 12.179 -1.0988 -1.4211 0.5992 37069TIP3 OH267780 2.675 4.878 1.590 -0.0706 0.1961 0.1041 37069TIP3 H167781 2.649 4.788 1.571 -0.1514 0.0690 0.7781 37069TIP3 H267782 2.594 4.922 1.614 0.1227 0.1455 0.8915 37070TIP3 OH267783 2.113 10.749 1.151 0.4898 -0.4820 -0.2260 37070TIP3 H167784 2.166 10.827 1.166 1.2077 -1.0872 0.4885 37070TIP3 H267785 2.083 10.757 1.061 0.3812 0.7112 -0.1023 37071TIP3 OH267786 8.524 8.962 12.864 -1.0894 0.1355 -0.1557 37071TIP3 H167787 8.506 9.037 12.807 2.6030 0.4383 -1.1896 37071TIP3 H267788 8.465 8.974 12.939 -2.6294 2.4628 -1.6162 37072TIP3 OH267789 1.128 0.669 10.995 -0.1131 0.4464 -0.0841 37072TIP3 H167790 1.110 0.576 11.005 0.1349 0.5636 2.0544 37072TIP3 H267791 1.217 0.673 10.959 -0.5558 -0.1243 -1.2741 37073TIP3 OH267792 4.114 4.109 0.523 0.5988 0.2295 -0.2899 37073TIP3 H167793 4.073 4.022 0.528 0.7443 0.1356 -0.6708 37073TIP3 H267794 4.194 4.094 0.472 0.1797 0.7505 -1.1154 37074TIP3 OH267795 10.755 1.507 12.843 -0.0491 0.4085 -0.8681 37074TIP3 H167796 10.751 1.481 12.751 -0.1212 0.2678 -0.8245 37074TIP3 H267797 10.845 1.487 12.870 -0.2993 -0.4573 -0.6365 37075TIP3 OH267798 2.677 4.954 1.995 0.1581 0.5557 0.4534 37075TIP3 H167799 2.730 4.951 1.915 -0.1271 1.5398 0.2092 37075TIP3 H267800 2.688 4.868 2.034 0.9544 0.3302 -0.2281 37076TIP3 OH267801 9.179 9.302 0.936 0.2669 0.7015 0.6465 37076TIP3 H167802 9.189 9.259 0.851 -0.6623 -1.0540 1.3578 37076TIP3 H267803 9.139 9.386 0.916 -1.3378 -0.2969 -0.5867 37077TIP3 OH267804 7.652 0.191 0.879 0.2984 -0.3763 0.2436 37077TIP3 H167805 7.687 0.191 0.968 3.1092 0.4122 -0.7558 37077TIP3 H267806 7.722 0.230 0.826 -0.7898 -1.8992 -2.4866 37078TIP3 OH267807 10.615 3.831 4.540 -0.5428 -0.4689 0.5726 37078TIP3 H167808 10.575 3.868 4.619 -1.7243 1.3775 -0.7917 37078TIP3 H267809 10.544 3.781 4.499 -0.6242 0.4033 -0.3927 37079TIP3 OH267810 5.525 2.249 4.214 -0.3832 0.2708 -0.6135 37079TIP3 H167811 5.560 2.295 4.290 0.9451 -1.9142 0.1898 37079TIP3 H267812 5.602 2.210 4.172 -1.5016 -2.5599 -0.2761 37080TIP3 OH267813 7.380 3.747 1.898 0.0449 -0.1095 0.0469 37080TIP3 H167814 7.325 3.679 1.858 1.1757 -0.5518 -0.8265 37080TIP3 H267815 7.339 3.829 1.871 -0.3430 -0.4309 -0.3689 37081TIP3 OH267816 7.419 0.677 2.087 0.3259 -0.1203 0.2104 37081TIP3 H167817 7.444 0.681 1.995 -0.2077 -1.0649 0.0089 37081TIP3 H267818 7.352 0.609 2.091 0.3140 -0.0685 1.2929 37082TIP3 OH267819 11.363 8.514 1.452 0.0313 -0.4376 0.7861 37082TIP3 H167820 11.279 8.549 1.482 -0.3631 0.4623 -1.2150 37082TIP3 H267821 11.428 8.575 1.486 -0.5205 1.4064 -1.2656 37083TIP3 OH267822 11.460 1.302 2.936 -0.0691 -0.3354 -0.0042 37083TIP3 H167823 11.528 1.240 2.963 0.6367 1.0411 1.5514 37083TIP3 H267824 11.414 1.257 2.866 1.6455 -1.8285 -0.2590 37084TIP3 OH267825 6.486 0.888 0.335 0.2319 0.3214 0.1089 37084TIP3 H167826 6.568 0.850 0.305 0.6716 1.8241 -0.7315 37084TIP3 H267827 6.442 0.916 0.254 -0.2667 1.1484 0.6470 37085TIP3 OH267828 1.392 9.530 4.557 0.0989 -0.2986 -0.2783 37085TIP3 H167829 1.303 9.500 4.576 0.6015 -1.5146 0.1987 37085TIP3 H267830 1.444 9.500 4.631 1.1309 -0.5946 -1.1047 37086TIP3 OH267831 9.430 2.291 1.260 -0.0269 0.6646 1.2315 37086TIP3 H167832 9.415 2.363 1.198 0.5556 -0.0504 0.2115 37086TIP3 H267833 9.524 2.294 1.277 0.4716 -1.2673 -0.7128 37087TIP3 OH267834 7.925 6.631 3.068 -0.9280 0.0745 -0.7161 37087TIP3 H167835 7.976 6.710 3.047 -1.6056 0.6518 -0.1994 37087TIP3 H267836 7.991 6.561 3.071 -0.2614 0.6858 -0.7560 37088TIP3 OH267837 7.868 0.764 4.271 -0.1180 0.1332 -0.3054 37088TIP3 H167838 7.784 0.735 4.306 0.4345 0.3808 1.3216 37088TIP3 H267839 7.896 0.692 4.214 -0.5810 -0.8115 0.6115 37089TIP3 OH267840 3.540 6.960 3.468 0.0424 -0.6788 0.7653 37089TIP3 H167841 3.594 7.028 3.509 0.8437 0.1881 -1.5658 37089TIP3 H267842 3.579 6.878 3.496 1.9665 -0.0802 -0.0252 37090TIP3 OH267843 3.802 3.846 10.566 -0.0149 -0.2521 0.1585 37090TIP3 H167844 3.857 3.809 10.634 -0.8256 -0.0753 0.9384 37090TIP3 H267845 3.771 3.771 10.515 -0.4268 -0.5170 0.7866 37091TIP3 OH267846 2.991 2.195 3.195 -0.5378 0.2888 -0.0794 37091TIP3 H167847 2.971 2.271 3.140 -0.4015 -0.7769 -1.6505 37091TIP3 H267848 2.940 2.211 3.275 -2.7807 0.6993 -1.4806 37092TIP3 OH267849 6.775 8.090 0.551 0.5346 0.2460 -0.3342 37092TIP3 H167850 6.768 8.022 0.617 0.9646 0.0794 -0.4568 37092TIP3 H267851 6.868 8.091 0.527 0.8417 1.8937 0.7422 37093TIP3 OH267852 10.349 1.388 2.161 -0.1618 -0.1077 0.0140 37093TIP3 H167853 10.393 1.440 2.093 0.3159 -1.3155 -0.6179 37093TIP3 H267854 10.415 1.381 2.230 0.7231 -1.9494 -0.9490 37094TIP3 OH267855 7.388 5.237 2.530 0.2214 0.4337 0.4954 37094TIP3 H167856 7.366 5.147 2.557 0.6121 0.5882 1.3835 37094TIP3 H267857 7.318 5.262 2.470 0.4852 -0.7189 -0.3212 37095TIP3 OH267858 8.347 11.631 3.734 0.0830 -0.8556 0.4647 37095TIP3 H167859 8.383 11.700 3.678 -0.4587 -0.0488 1.0928 37095TIP3 H267860 8.399 11.553 3.713 1.7751 0.1143 0.8626 37096TIP3 OH267861 11.491 4.904 0.761 -0.0168 0.0821 0.1524 37096TIP3 H167862 11.463 4.941 0.844 1.8812 1.1185 0.3729 37096TIP3 H267863 11.440 4.823 0.753 -2.4818 1.4600 0.8038 37097TIP3 OH267864 2.660 5.234 2.854 -0.5035 -0.4771 0.4869 37097TIP3 H167865 2.702 5.171 2.914 1.9493 0.8093 0.2415 37097TIP3 H267866 2.670 5.194 2.768 1.6517 0.4559 0.2492 37098TIP3 OH267867 1.840 1.516 1.197 0.1556 -0.3390 0.0249 37098TIP3 H167868 1.882 1.567 1.128 -0.1052 -1.7865 -1.2558 37098TIP3 H267869 1.901 1.519 1.270 0.8676 0.4656 -0.5888 37099TIP3 OH267870 3.897 10.284 4.755 0.7186 -0.1289 0.2371 37099TIP3 H167871 3.849 10.316 4.679 0.9974 0.3662 0.2695 37099TIP3 H267872 3.841 10.214 4.790 -0.0981 0.5858 0.4076 37100TIP3 OH267873 11.468 10.341 13.465 0.1605 0.0918 -0.0089 37100TIP3 H167874 11.456 10.271 13.401 -0.8271 -3.0483 3.2788 37100TIP3 H267875 11.380 10.374 13.482 0.3680 0.6576 -0.0274 37101TIP3 OH267876 7.803 1.047 3.363 0.4088 0.4937 1.1899 37101TIP3 H167877 7.761 0.961 3.356 -0.6478 1.0489 0.2109 37101TIP3 H267878 7.889 1.029 3.402 0.6288 -1.1309 0.0619 37102TIP3 OH267879 2.807 10.973 3.736 -0.4619 0.1668 0.2315 37102TIP3 H167880 2.722 10.933 3.757 -0.5163 0.4790 0.6140 37102TIP3 H267881 2.831 10.934 3.652 -0.8150 -0.1956 0.2919 37103TIP3 OH267882 2.835 0.123 13.309 0.2156 0.2089 -0.1713 37103TIP3 H167883 2.877 0.037 13.301 -0.8152 -0.1913 -1.6571 37103TIP3 H267884 2.882 0.178 13.247 0.6222 0.6349 0.5025 37104TIP3 OH267885 7.157 3.107 3.861 -0.5106 0.6155 -0.4964 37104TIP3 H167886 7.077 3.153 3.888 -0.5177 -0.5364 1.7516 37104TIP3 H267887 7.204 3.092 3.943 -0.8398 -3.8374 -0.8510 37105TIP3 OH267888 0.910 8.533 4.671 0.2037 0.2451 -0.0078 37105TIP3 H167889 0.865 8.465 4.721 0.5984 -0.6333 -0.8138 37105TIP3 H267890 0.940 8.595 4.737 2.0662 -1.6703 1.0574 37106TIP3 OH267891 0.429 9.334 1.563 0.3962 0.6423 -0.3140 37106TIP3 H167892 0.471 9.294 1.639 0.7779 2.3647 0.4211 37106TIP3 H267893 0.346 9.286 1.554 0.3746 0.3576 1.1447 37107TIP3 OH267894 7.449 1.766 1.015 -0.2911 -0.4337 -0.2110 37107TIP3 H167895 7.507 1.707 0.968 -0.4447 -1.1582 0.4758 37107TIP3 H267896 7.369 1.714 1.029 0.1344 -0.6542 1.7579 37108TIP3 OH267897 8.465 5.078 12.972 -0.3288 -0.1929 -0.3823 37108TIP3 H167898 8.512 5.028 13.039 -1.6784 -0.7709 0.1794 37108TIP3 H267899 8.390 5.023 12.950 -0.8424 0.7694 -1.1155 37109TIP3 OH267900 8.171 3.394 3.905 0.4527 0.4383 -0.0262 37109TIP3 H167901 8.251 3.341 3.904 0.2252 0.0512 0.8470 37109TIP3 H267902 8.138 3.389 3.816 1.1688 0.2351 -0.2916 37110TIP3 OH267903 9.657 9.511 1.935 -0.3931 -0.9067 -0.0829 37110TIP3 H167904 9.722 9.556 1.989 -1.0454 0.2272 -0.2156 37110TIP3 H267905 9.661 9.420 1.964 -1.5145 -0.1570 2.7056 37111TIP3 OH267906 2.066 4.022 2.944 0.0334 -0.1731 -0.2777 37111TIP3 H167907 2.052 4.108 2.982 -1.5526 -0.1579 -0.8009 37111TIP3 H267908 1.977 3.990 2.925 0.6497 -1.3323 -1.3541 37112TIP3 OH267909 11.423 0.075 1.807 0.3306 -0.7596 -0.0428 37112TIP3 H167910 11.515 0.101 1.799 0.0957 -0.1353 -0.8396 37112TIP3 H267911 11.393 0.115 1.888 0.5478 -0.2896 -0.1910 37113TIP3 OH267912 8.623 3.949 1.739 -0.5749 0.5439 0.4113 37113TIP3 H167913 8.667 3.868 1.715 -1.7472 -0.2106 0.7218 37113TIP3 H267914 8.572 3.973 1.661 0.3011 1.3745 0.0756 37114TIP3 OH267915 6.458 6.560 0.772 -0.4261 0.2932 -0.0110 37114TIP3 H167916 6.406 6.557 0.852 -0.4291 -0.0504 -0.0277 37114TIP3 H267917 6.467 6.469 0.745 -0.5976 0.4261 -0.5173 37115TIP3 OH267918 10.477 1.531 1.944 0.1382 -0.2147 -0.7468 37115TIP3 H167919 10.528 1.611 1.938 -1.0287 0.4546 -2.6085 37115TIP3 H267920 10.493 1.486 1.861 -0.3444 -1.2245 -0.3144 37116TIP3 OH267921 1.730 8.471 10.867 0.7224 -0.2784 0.0510 37116TIP3 H167922 1.765 8.546 10.818 0.8947 -1.0683 -1.0787 37116TIP3 H267923 1.637 8.472 10.847 0.5761 0.1334 0.7353 37117TIP3 OH267924 7.376 2.670 12.656 0.0132 0.6077 0.2711 37117TIP3 H167925 7.464 2.665 12.692 0.4206 -1.1629 -0.8435 37117TIP3 H267926 7.384 2.727 12.580 -0.0222 1.2189 0.7194 37118TIP3 OH267927 3.055 11.491 2.747 -0.0316 0.2308 0.9676 37118TIP3 H167928 3.016 11.526 2.827 0.0800 -0.2464 1.2366 37118TIP3 H267929 2.998 11.418 2.723 1.2237 -1.1356 1.9373 37119TIP3 OH267930 6.233 1.220 4.866 0.2673 0.0493 -0.1662 37119TIP3 H167931 6.318 1.190 4.900 -0.1683 -1.0522 0.0116 37119TIP3 H267932 6.214 1.300 4.914 -0.3056 -1.4255 2.2231 37120TIP3 OH267933 6.132 4.379 0.924 0.0525 -0.4674 -0.1857 37120TIP3 H167934 6.156 4.309 0.984 -0.2010 0.4274 0.9957 37120TIP3 H267935 6.072 4.435 0.974 0.8431 1.0104 -0.8274 37121TIP3 OH267936 8.052 9.605 2.600 0.2516 0.8052 -0.2107 37121TIP3 H167937 7.994 9.655 2.658 -1.6982 0.1509 -1.4884 37121TIP3 H267938 8.061 9.520 2.645 0.3926 0.9871 0.1073 37122TIP3 OH267939 6.795 2.384 0.495 0.0620 -0.7397 -0.3524 37122TIP3 H167940 6.825 2.294 0.507 0.7443 -0.2985 1.6775 37122TIP3 H267941 6.826 2.409 0.408 1.7092 -1.7971 -0.1126 37123TIP3 OH267942 10.643 0.623 2.029 0.3148 0.0142 0.1445 37123TIP3 H167943 10.662 0.529 2.028 -1.6702 -0.5882 3.3726 37123TIP3 H267944 10.575 0.634 1.962 0.8006 -0.7886 -0.4942 37124TIP3 OH267945 0.245 1.060 1.914 -0.1459 -1.3014 0.0636 37124TIP3 H167946 0.324 1.084 1.961 0.9745 2.6779 -3.2515 37124TIP3 H267947 0.173 1.084 1.973 1.1376 -0.1409 1.2013 37125TIP3 OH267948 10.728 3.665 0.997 0.2672 0.2712 -0.0586 37125TIP3 H167949 10.782 3.691 1.072 -0.6151 -0.0180 0.6955 37125TIP3 H267950 10.749 3.729 0.930 0.5223 0.9989 0.6896 37126TIP3 OH267951 11.192 4.057 12.483 0.3308 0.0387 -0.2886 37126TIP3 H167952 11.180 4.148 12.507 3.2980 0.3628 0.3615 37126TIP3 H267953 11.149 4.008 12.553 -1.2238 0.8964 -0.6070 37127TIP3 OH267954 4.668 7.474 2.612 -0.5762 0.1625 -1.0067 37127TIP3 H167955 4.602 7.409 2.589 -1.0235 0.7515 -1.4207 37127TIP3 H267956 4.619 7.556 2.619 -0.4400 0.1016 1.7667 37128TIP3 OH267957 4.467 4.764 3.675 0.2179 0.1830 0.4061 37128TIP3 H167958 4.528 4.691 3.675 -0.8727 -0.7769 1.5264 37128TIP3 H267959 4.393 4.734 3.621 0.9747 1.6142 -1.5780 37129TIP3 OH267960 7.618 7.078 3.319 0.0470 0.1658 0.2674 37129TIP3 H167961 7.621 7.131 3.399 0.9563 -0.8172 0.9209 37129TIP3 H267962 7.684 7.117 3.262 -0.4437 0.7324 0.0852 37130TIP3 OH267963 9.423 9.549 1.528 0.3254 0.7582 0.5089 37130TIP3 H167964 9.468 9.608 1.467 2.5557 -1.9097 -0.7094 37130TIP3 H267965 9.487 9.479 1.544 -0.9806 0.1908 4.3033 37131TIP3 OH267966 2.867 6.830 10.704 -0.4500 -0.4421 0.6837 37131TIP3 H167967 2.949 6.802 10.746 -1.0333 -1.4330 1.2143 37131TIP3 H267968 2.895 6.866 10.619 0.5087 -1.0812 0.7064 37132TIP3 OH267969 4.355 2.555 3.780 0.2746 -0.1542 -0.1200 37132TIP3 H167970 4.328 2.644 3.755 -1.1881 -0.7112 -0.6704 37132TIP3 H267971 4.273 2.512 3.804 0.8198 -1.6424 -0.8311 37133TIP3 OH267972 0.347 10.678 2.439 -0.2080 -0.2815 0.1004 37133TIP3 H167973 0.399 10.758 2.426 -0.9186 -0.3263 -4.5859 37133TIP3 H267974 0.410 10.607 2.434 -0.0970 -0.1521 -0.3910 37134TIP3 OH267975 0.664 11.612 3.611 -0.8000 0.3754 0.3690 37134TIP3 H167976 0.628 11.560 3.683 -0.4341 -1.0053 -0.4113 37134TIP3 H267977 0.736 11.660 3.650 -1.7693 1.0984 1.3384 37135TIP3 OH267978 1.115 4.887 4.306 -0.2719 0.6424 0.0249 37135TIP3 H167979 1.152 4.973 4.289 -0.2178 0.6470 0.1578 37135TIP3 H267980 1.084 4.892 4.397 1.5731 -0.1086 0.7400 37136TIP3 OH267981 0.792 10.175 1.685 0.2039 0.1283 0.0762 37136TIP3 H167982 0.831 10.088 1.690 0.3976 0.2084 -0.0308 37136TIP3 H267983 0.865 10.233 1.663 0.1813 0.3949 0.6770 37137TIP3 OH267984 5.145 1.200 8.963 0.2086 0.1093 0.3238 37137TIP3 H167985 5.143 1.293 8.985 -0.5262 0.3150 -0.5679 37137TIP3 H267986 5.054 1.171 8.972 0.8540 -1.4057 4.0674 37138TIP3 OH267987 3.287 10.145 1.109 -0.0031 -0.3482 -0.1168 37138TIP3 H167988 3.249 10.067 1.149 -0.1676 -0.0890 0.2472 37138TIP3 H267989 3.216 10.210 1.114 0.7746 0.4324 1.4274 37139TIP3 OH267990 3.861 3.399 1.933 -0.1969 -0.5260 0.7152 37139TIP3 H167991 3.787 3.362 1.884 -1.4420 -0.0009 2.1069 37139TIP3 H267992 3.911 3.448 1.868 -1.0619 -0.9204 -0.2782 37140TIP3 OH267993 7.000 0.199 1.852 0.0179 -0.7443 -0.0286 37140TIP3 H167994 6.936 0.139 1.891 -0.6071 -0.5398 -0.7053 37140TIP3 H267995 7.052 0.144 1.793 -0.3563 -0.6839 -0.4189 37141TIP3 OH267996 3.770 1.735 1.639 0.1494 0.0887 0.8812 37141TIP3 H167997 3.823 1.670 1.594 0.3782 -0.1524 1.4918 37141TIP3 H267998 3.686 1.692 1.655 -0.0640 0.3015 0.3596 37142TIP3 OH267999 0.398 7.790 13.205 0.0470 -0.1410 -0.2853 37142TIP3 H168000 0.404 7.879 13.238 4.0583 -1.1004 2.2042 37142TIP3 H268001 0.305 7.777 13.188 -0.6778 4.5997 -1.3280 37143TIP3 OH268002 2.823 2.106 2.850 0.2237 0.2473 -0.1299 37143TIP3 H168003 2.732 2.135 2.860 -0.5163 -1.4983 -1.2818 37143TIP3 H268004 2.849 2.076 2.937 -0.7231 -0.3006 -0.0204 37144TIP3 OH268005 2.399 8.062 13.496 -0.4470 -0.1953 0.7114 37144TIP3 H168006 2.420 8.142 13.545 3.6294 -0.6746 0.1337 37144TIP3 H268007 2.339 8.091 13.427 -0.9041 1.8757 1.8985 37145TIP3 OH268008 11.112 1.345 1.854 0.1870 -0.5482 0.2005 37145TIP3 H168009 11.029 1.310 1.820 -0.3984 1.1163 -0.2009 37145TIP3 H268010 11.175 1.329 1.784 -0.2587 -0.1328 -0.3135 37146TIP3 OH268011 3.360 0.678 13.162 -0.1570 0.0018 0.1056 37146TIP3 H168012 3.403 0.592 13.161 0.4680 0.3110 0.1104 37146TIP3 H268013 3.305 0.676 13.240 0.8290 0.0648 0.8351 37147TIP3 OH268014 11.522 2.922 4.818 -0.1421 0.1798 -0.0904 37147TIP3 H168015 11.532 2.884 4.905 1.1700 -0.6465 -0.5643 37147TIP3 H268016 11.571 2.862 4.760 -2.0203 0.0004 -1.5832 37148TIP3 OH268017 1.318 9.537 3.092 -0.4405 0.7747 -0.5933 37148TIP3 H168018 1.356 9.595 3.026 -0.4458 2.1546 0.5535 37148TIP3 H268019 1.346 9.449 3.067 0.1221 1.3413 -2.0224 37149TIP3 OH268020 9.583 5.393 3.754 -0.2872 -0.6852 -0.2924 37149TIP3 H168021 9.570 5.301 3.729 1.5003 -1.3631 1.0962 37149TIP3 H268022 9.672 5.413 3.725 0.1685 -0.1043 1.4376 37150TIP3 OH268023 5.083 10.889 13.423 -0.2399 0.0639 -0.4276 37150TIP3 H168024 5.099 10.862 13.333 2.0842 1.1277 -0.3865 37150TIP3 H268025 4.991 10.918 13.422 -0.0936 0.6650 -2.6037 37151TIP3 OH268026 5.379 6.131 1.346 -0.2870 0.1594 0.1925 37151TIP3 H168027 5.438 6.154 1.274 -0.0886 4.1973 1.4308 37151TIP3 H268028 5.293 6.127 1.305 -0.1110 1.9144 -0.4335 37152TIP3 OH268029 7.996 5.321 4.745 -0.0018 -0.2780 -0.5003 37152TIP3 H168030 8.079 5.282 4.774 0.3975 0.8543 -0.0409 37152TIP3 H268031 7.960 5.258 4.683 0.1354 -1.8277 0.8981 37153TIP3 OH268032 8.057 11.595 11.702 0.4006 0.3850 0.1141 37153TIP3 H168033 8.137 11.621 11.657 -0.0519 0.9164 -0.3956 37153TIP3 H268034 8.047 11.660 11.772 1.0162 -0.3430 0.8969 37154TIP3 OH268035 3.392 4.993 0.597 0.5475 0.3434 -0.2246 37154TIP3 H168036 3.369 5.075 0.555 -0.6309 -0.4705 -1.2350 37154TIP3 H268037 3.311 4.963 0.638 0.7443 -0.6920 -0.5601 37155TIP3 OH268038 10.845 4.353 4.765 -0.0796 0.2961 -0.3843 37155TIP3 H168039 10.769 4.296 4.757 0.6477 -0.6310 -0.9830 37155TIP3 H268040 10.885 4.329 4.849 0.4674 -0.3996 -0.8347 37156TIP3 OH268041 8.425 9.199 2.968 0.3415 -0.2345 -1.0071 37156TIP3 H168042 8.382 9.273 3.011 0.8594 -0.6877 0.3733 37156TIP3 H268043 8.370 9.123 2.990 1.1642 -0.6300 -0.2332 37157TIP3 OH268044 3.909 10.167 12.999 -0.0694 0.0270 0.2946 37157TIP3 H168045 4.003 10.180 12.984 0.0678 -1.3439 -0.2091 37157TIP3 H268046 3.881 10.244 13.047 1.3317 0.4289 0.5015 37158TIP3 OH268047 8.103 11.447 3.497 0.0591 -0.8492 -0.3791 37158TIP3 H168048 8.111 11.373 3.557 1.2494 0.3757 1.0446 37158TIP3 H268049 8.011 11.447 3.471 -0.8077 -0.7606 2.3703 37159TIP3 OH268050 0.126 10.371 13.213 0.0268 0.3879 -0.1731 37159TIP3 H168051 0.112 10.400 13.123 3.1603 -1.5049 -1.4639 37159TIP3 H268052 0.151 10.450 13.261 -2.3174 1.5365 -0.6932 37160TIP3 OH268053 0.637 11.045 2.161 0.8035 0.0808 -0.1333 37160TIP3 H168054 0.701 10.991 2.208 0.3338 -3.4088 -3.0741 37160TIP3 H268055 0.688 11.084 2.090 0.5139 1.0655 0.1909 37161TIP3 OH268056 2.438 0.631 13.336 -0.1005 0.6608 -0.2470 37161TIP3 H168057 2.471 0.564 13.397 -1.9413 -0.5333 -0.4650 37161TIP3 H268058 2.399 0.697 13.393 -0.4407 0.3201 -0.0801 37162TIP3 OH268059 6.191 4.373 13.070 -0.1539 -0.6435 0.2991 37162TIP3 H168060 6.166 4.360 13.162 1.1979 -0.9358 0.6403 37162TIP3 H268061 6.142 4.306 13.022 -1.3134 -0.1209 0.7174 37163TIP3 OH268062 6.232 3.936 2.864 -0.2033 0.2833 -0.7414 37163TIP3 H168063 6.204 3.909 2.952 -0.6779 -0.0744 -1.0032 37163TIP3 H268064 6.326 3.952 2.874 -0.4079 1.0813 0.0359 37164TIP3 OH268065 2.544 3.417 2.836 -0.3061 -0.0055 0.7030 37164TIP3 H168066 2.482 3.360 2.881 0.5650 -2.0718 -0.5979 37164TIP3 H268067 2.586 3.361 2.771 1.8565 1.7075 0.5113 37165TIP3 OH268068 3.295 5.778 4.703 0.1822 0.1816 0.0298 37165TIP3 H168069 3.286 5.733 4.619 1.8688 0.4818 -0.3374 37165TIP3 H268070 3.211 5.763 4.747 -0.9054 0.4026 -1.8781 37166TIP3 OH268071 3.290 4.098 11.582 0.0482 0.0623 -0.0105 37166TIP3 H168072 3.320 4.184 11.553 -2.0677 0.9785 0.3194 37166TIP3 H268073 3.284 4.106 11.678 -0.1516 -0.4482 0.0211 37167TIP3 OH268074 8.650 11.035 4.131 0.6319 -0.2647 0.2474 37167TIP3 H168075 8.566 11.046 4.175 0.5779 -0.1749 0.1256 37167TIP3 H268076 8.715 11.057 4.197 0.5217 1.1680 -0.0663 37168TIP3 OH268077 1.815 8.275 11.069 0.9106 0.4975 -0.3246 37168TIP3 H168078 1.732 8.258 11.113 1.7321 -0.3938 0.9774 37168TIP3 H268079 1.793 8.331 10.995 -0.7280 0.9236 0.4530 37169TIP3 OH268080 2.836 9.575 2.417 0.1657 0.4405 -0.2217 37169TIP3 H168081 2.742 9.592 2.407 0.5063 2.4978 -0.4406 37169TIP3 H268082 2.875 9.605 2.335 1.1571 1.1323 0.4616 37170TIP3 OH268083 6.567 10.951 12.531 -0.3961 0.8853 0.2467 37170TIP3 H168084 6.593 10.915 12.446 1.3368 1.8283 0.3030 37170TIP3 H268085 6.509 11.024 12.509 -0.9229 0.3856 -0.0498 37171TIP3 OH268086 9.296 0.086 2.451 -0.4989 -0.2056 -0.4215 37171TIP3 H168087 9.303 0.181 2.444 1.6883 -0.3088 -0.3579 37171TIP3 H268088 9.274 0.057 2.362 1.5778 0.2217 -1.1304 37172TIP3 OH268089 4.541 6.054 1.724 0.0293 -0.2181 -0.5766 37172TIP3 H168090 4.454 6.079 1.693 0.4521 1.6607 -0.3634 37172TIP3 H268091 4.563 5.977 1.673 -1.5143 -0.3921 -1.0477 37173TIP3 OH268092 3.695 2.763 3.552 -0.1458 0.8996 0.1581 37173TIP3 H168093 3.699 2.740 3.460 1.1752 1.0550 0.1623 37173TIP3 H268094 3.637 2.697 3.591 -1.3781 1.3180 -0.8992 37174TIP3 OH268095 0.762 1.305 1.419 0.4427 0.2883 -0.4221 37174TIP3 H168096 0.718 1.263 1.345 -1.2874 0.1323 0.6533 37174TIP3 H268097 0.853 1.275 1.411 0.3285 0.3071 -2.4792 37175TIP3 OH268098 0.656 6.789 0.395 0.3997 -0.0146 -0.4986 37175TIP3 H168099 0.566 6.783 0.364 0.2899 1.3809 -0.5163 37175TIP3 H268100 0.684 6.876 0.369 1.5626 -0.2141 0.0353 37176TIP3 OH268101 4.923 9.021 1.481 -0.4829 -0.4414 -0.0083 37176TIP3 H168102 4.957 9.094 1.430 -0.8040 -0.6622 -0.5368 37176TIP3 H268103 4.909 8.951 1.418 1.4196 -1.5507 0.7140 37177TIP3 OH268104 6.419 3.518 3.826 0.0230 0.4032 0.2743 37177TIP3 H168105 6.409 3.444 3.887 -2.0635 2.1177 2.1868 37177TIP3 H268106 6.355 3.500 3.757 1.0064 -0.5637 -0.4244 37178TIP3 OH268107 7.850 1.633 2.462 0.6447 -0.2842 0.4644 37178TIP3 H168108 7.880 1.542 2.463 -2.4740 -1.4367 -0.3264 37178TIP3 H268109 7.884 1.668 2.380 -1.1158 -1.9634 -1.0946 37179TIP3 OH268110 2.399 5.141 3.907 0.0039 0.4408 -0.4105 37179TIP3 H168111 2.313 5.099 3.902 1.3352 -2.4092 -1.5278 37179TIP3 H268112 2.393 5.215 3.846 -1.3988 -0.1928 -1.0788 37180TIP3 OH268113 2.674 5.364 12.398 0.6500 -0.0177 0.1888 37180TIP3 H168114 2.693 5.335 12.309 -1.4924 0.8600 -0.6032 37180TIP3 H268115 2.716 5.450 12.404 -0.5039 0.6237 -0.5514 37181TIP3 OH268116 10.476 1.102 2.605 -0.2132 0.3010 0.2831 37181TIP3 H168117 10.443 1.189 2.583 -1.7520 -0.6134 -1.3021 37181TIP3 H268118 10.514 1.069 2.523 -1.1215 -1.1127 0.3926 37182TIP3 OH268119 3.513 9.211 4.782 -0.3594 -0.0294 0.1230 37182TIP3 H168120 3.477 9.123 4.784 0.7203 -0.4843 0.4469 37182TIP3 H268121 3.608 9.198 4.777 -0.1381 1.1036 0.9440 37183TIP3 OH268122 5.848 7.684 2.907 0.1627 -0.1765 0.1058 37183TIP3 H168123 5.933 7.645 2.928 -0.2717 -0.8162 0.7293 37183TIP3 H268124 5.784 7.615 2.928 -0.5865 0.6763 0.6912 37184TIP3 OH268125 0.920 9.757 2.513 0.3694 0.2507 -0.3149 37184TIP3 H168126 0.860 9.684 2.496 1.5528 -0.3743 -2.1061 37184TIP3 H268127 0.934 9.797 2.427 2.1286 0.6824 0.1341 37185TIP3 OH268128 7.338 1.566 2.291 0.2145 -0.1061 0.1973 37185TIP3 H168129 7.356 1.534 2.203 0.1247 1.6756 -0.4982 37185TIP3 H268130 7.243 1.559 2.300 0.0033 1.4410 -0.5793 37186TIP3 OH268131 0.879 9.543 2.279 0.0914 -0.2387 0.5648 37186TIP3 H168132 0.969 9.511 2.276 -0.7862 -2.8508 -1.0156 37186TIP3 H268133 0.848 9.519 2.366 0.9248 0.8997 1.2147 37187TIP3 OH268134 0.994 0.131 2.832 -1.1049 0.1657 -0.5104 37187TIP3 H168135 1.014 0.214 2.876 -1.9318 0.3449 -0.4490 37187TIP3 H268136 0.992 0.152 2.739 -0.6636 0.0727 -0.5407 37188TIP3 OH268137 5.183 10.461 3.204 -0.0575 -0.4162 -0.1110 37188TIP3 H168138 5.251 10.526 3.222 -1.4945 1.1310 -0.0868 37188TIP3 H268139 5.176 10.459 3.109 -0.5758 0.0769 -0.0863 37189TIP3 OH268140 7.472 1.793 2.605 -0.3484 -0.2823 0.1109 37189TIP3 H168141 7.406 1.837 2.552 -2.1076 -0.9817 1.6456 37189TIP3 H268142 7.452 1.700 2.595 -0.9033 -0.4313 2.1619 37190TIP3 OH268143 1.830 3.143 1.894 0.8899 0.0170 0.2301 37190TIP3 H168144 1.866 3.138 1.805 0.2254 1.2148 -0.1201 37190TIP3 H268145 1.800 3.234 1.903 -2.6141 -1.0073 0.2732 37191TIP3 OH268146 10.943 9.904 12.812 0.5795 -0.0926 0.1696 37191TIP3 H168147 10.963 9.818 12.777 1.4724 0.3311 -0.3758 37191TIP3 H268148 10.869 9.889 12.871 -0.6880 -0.8923 -1.5390 37192TIP3 OH268149 0.157 5.109 3.631 0.1030 0.0645 0.3934 37192TIP3 H168150 0.068 5.135 3.606 -0.0502 -1.4439 -0.7817 37192TIP3 H268151 0.151 5.087 3.724 -0.5686 0.7178 0.5089 37193TIP3 OH268152 0.900 9.743 13.131 -0.6229 0.0588 0.1314 37193TIP3 H168153 0.838 9.810 13.102 -0.7398 -0.8941 -1.9761 37193TIP3 H268154 0.978 9.792 13.155 -0.8724 1.0101 -0.8977 37194TIP3 OH268155 3.036 5.211 9.013 -0.3523 -0.0923 0.3061 37194TIP3 H168156 3.071 5.293 9.049 -1.4978 0.1752 0.8391 37194TIP3 H268157 3.112 5.170 8.970 0.2974 1.1162 0.2458 37195TIP3 OH268158 11.514 8.238 0.548 -0.5291 -0.2784 1.1586 37195TIP3 H168159 11.454 8.177 0.504 0.4568 -0.6948 0.3459 37195TIP3 H268160 11.586 8.249 0.486 0.5163 -0.2347 2.3418 37196TIP3 OH268161 3.979 3.879 0.605 0.5399 -0.2925 0.1675 37196TIP3 H168162 3.885 3.870 0.620 0.7838 -0.2446 1.8638 37196TIP3 H268163 3.999 3.808 0.543 -0.6386 -0.1582 -0.4040 37197TIP3 OH268164 2.445 1.652 3.932 0.1768 0.7631 0.2551 37197TIP3 H168165 2.495 1.730 3.908 0.0025 0.3778 -1.4909 37197TIP3 H268166 2.410 1.620 3.849 -0.7490 -0.4958 1.1034 37198TIP3 OH268167 0.817 10.197 1.136 -0.1345 -0.3373 0.2645 37198TIP3 H168168 0.793 10.277 1.088 -1.0566 -0.6396 0.1956 37198TIP3 H268169 0.815 10.223 1.228 2.2179 0.3994 0.1611 37199TIP3 OH268170 1.786 4.090 3.836 -0.1423 -0.2312 0.1747 37199TIP3 H168171 1.872 4.060 3.867 -0.1054 -1.4716 -1.0124 37199TIP3 H268172 1.749 4.138 3.910 1.1692 -0.5169 1.0499 37200TIP3 OH268173 3.014 8.425 12.727 0.0123 0.1043 0.3441 37200TIP3 H168174 3.029 8.332 12.711 -2.3062 -0.2551 0.0015 37200TIP3 H268175 3.089 8.469 12.685 1.0518 -1.5678 0.3751 37201TIP3 OH268176 2.623 9.485 1.934 0.4958 -0.0417 0.3263 37201TIP3 H168177 2.709 9.523 1.915 0.7396 -0.6133 0.2440 37201TIP3 H268178 2.560 9.549 1.902 0.8949 0.1351 -0.1117 37202TIP3 OH268179 0.017 1.456 3.664 0.4127 0.5705 -0.1805 37202TIP3 H168180 -0.068 1.472 3.621 0.2421 2.1270 0.6436 37202TIP3 H268181 0.081 1.472 3.595 0.0684 -1.1456 -0.9611 37203TIP3 OH268182 11.118 9.381 4.034 -0.2741 -0.0114 -0.1145 37203TIP3 H168183 11.193 9.398 4.091 0.2284 -0.9555 -0.4753 37203TIP3 H268184 11.126 9.448 3.965 -1.0731 1.3462 1.0436 37204TIP3 OH268185 11.129 11.214 10.157 0.2775 0.1212 0.3805 37204TIP3 H168186 11.128 11.309 10.150 -1.9626 0.2318 1.3633 37204TIP3 H268187 11.073 11.183 10.086 -0.1399 -0.3681 0.9105 37205TIP3 OH268188 0.641 3.257 1.700 0.6023 0.4700 -0.2521 37205TIP3 H168189 0.594 3.192 1.648 -0.4184 0.0736 1.0942 37205TIP3 H268190 0.573 3.309 1.741 1.3867 1.2544 0.0825 37206TIP3 OH268191 2.898 0.585 2.182 -0.2285 -0.0117 0.4195 37206TIP3 H168192 2.863 0.619 2.265 -0.3614 -0.0027 0.3600 37206TIP3 H268193 2.851 0.502 2.169 0.7865 -0.7015 1.0511 37207TIP3 OH268194 9.752 1.966 10.564 -0.0048 -0.2903 -0.5564 37207TIP3 H168195 9.701 1.964 10.645 0.8330 0.9417 0.0277 37207TIP3 H268196 9.740 2.055 10.530 1.7340 0.0387 -0.3940 37208TIP3 OH268197 5.928 11.148 4.049 0.1361 0.4994 0.0753 37208TIP3 H168198 5.924 11.116 3.959 -3.0570 -0.3087 0.3576 37208TIP3 H268199 5.937 11.069 4.102 1.6023 0.9395 0.5050 37209TIP3 OH268200 6.653 0.365 11.138 -0.2290 -0.1553 -0.4563 37209TIP3 H168201 6.664 0.283 11.089 -1.0237 0.3252 -1.4804 37209TIP3 H268202 6.710 0.427 11.093 -0.0157 -0.0226 0.0022 37210TIP3 OH268203 0.501 2.089 13.523 -0.5545 0.1550 0.1133 37210TIP3 H168204 0.511 2.174 13.479 -1.1668 -1.2664 -3.0163 37210TIP3 H268205 0.586 2.047 13.513 -0.1723 0.4148 1.8889 37211TIP3 OH268206 0.620 1.584 3.862 0.2976 0.3252 -0.3082 37211TIP3 H168207 0.645 1.673 3.836 0.7773 0.0360 -0.8531 37211TIP3 H268208 0.653 1.576 3.952 0.1853 0.7215 -0.2281 37212TIP3 OH268209 4.233 0.658 1.091 0.0956 -0.6381 0.6617 37212TIP3 H168210 4.205 0.746 1.068 1.0607 -0.3983 0.3478 37212TIP3 H268211 4.317 0.647 1.046 -0.8869 -2.4185 -0.8726 37213TIP3 OH268212 10.042 11.399 9.941 0.4193 0.7830 0.4284 37213TIP3 H168213 10.096 11.358 9.873 0.5691 0.2937 0.8407 37213TIP3 H268214 9.953 11.373 9.920 0.4226 0.9610 0.1892 37214TIP3 OH268215 11.597 3.510 2.155 -0.0838 -0.2258 -0.5839 37214TIP3 H168216 11.602 3.415 2.146 0.8249 -0.2047 -0.4025 37214TIP3 H268217 11.512 3.525 2.196 -0.5495 -0.9022 -1.2724 37215TIP3 OH268218 2.765 3.821 1.451 -0.8528 0.5615 0.2361 37215TIP3 H168219 2.800 3.780 1.372 -3.1132 0.0468 -0.6014 37215TIP3 H268220 2.795 3.766 1.523 0.1218 0.2435 -0.3994 37216TIP3 OH268221 1.496 2.512 5.119 0.1623 -0.5762 -0.1394 37216TIP3 H168222 1.404 2.485 5.119 0.4574 -1.6080 -0.0588 37216TIP3 H268223 1.545 2.431 5.105 1.0229 0.1065 -1.2668 37217TIP3 OH268224 2.523 1.363 4.550 0.0863 0.6143 0.0283 37217TIP3 H168225 2.605 1.344 4.595 -0.6160 0.7485 1.4296 37217TIP3 H268226 2.526 1.457 4.535 -0.3470 0.8454 1.2556 37218TIP3 OH268227 9.898 5.499 3.303 0.4183 0.2851 0.4033 37218TIP3 H168228 9.875 5.447 3.380 -1.5924 0.6024 0.0682 37218TIP3 H268229 9.948 5.573 3.338 0.5700 -0.2083 1.2513 37219TIP3 OH268230 9.834 11.127 4.323 0.1929 -0.4020 -0.2258 37219TIP3 H168231 9.775 11.181 4.375 -1.2646 -0.4444 -1.7154 37219TIP3 H268232 9.918 11.132 4.367 -1.2330 -1.6333 2.9820 37220TIP3 OH268233 2.945 5.477 4.789 0.5013 -0.0563 0.1122 37220TIP3 H168234 2.875 5.467 4.724 1.7340 0.9187 -1.4535 37220TIP3 H268235 2.909 5.441 4.870 -1.0274 -1.5248 -1.1570 37221TIP3 OH268236 0.525 3.468 5.244 0.2229 -0.3834 0.4161 37221TIP3 H168237 0.532 3.497 5.335 1.5031 -2.1194 0.9322 37221TIP3 H268238 0.482 3.383 5.250 1.5080 -1.1292 -0.4287 37222TIP3 OH268239 5.679 7.280 2.887 -0.2962 -0.1962 -0.0984 37222TIP3 H168240 5.591 7.272 2.925 0.2621 -0.2318 1.2715 37222TIP3 H268241 5.680 7.218 2.815 -1.4081 -0.1759 -0.1517 37223TIP3 OH268242 1.306 3.160 2.125 -0.0046 0.0359 0.3783 37223TIP3 H168243 1.229 3.216 2.116 -0.0893 -0.1180 0.1591 37223TIP3 H268244 1.326 3.163 2.219 0.1302 0.6194 0.3347 37224TIP3 OH268245 11.370 6.927 4.001 -0.9667 0.3906 0.0410 37224TIP3 H168246 11.351 6.858 4.065 -1.5085 0.6522 0.1669 37224TIP3 H268247 11.300 6.920 3.937 -0.6110 0.3515 -0.3446 37225TIP3 OH268248 3.264 6.198 11.733 0.5094 -0.0879 0.9047 37225TIP3 H168249 3.316 6.161 11.804 -0.4551 -0.5839 1.3673 37225TIP3 H268250 3.292 6.151 11.655 1.1690 0.0602 1.0472 37226TIP3 OH268251 2.535 3.952 0.733 0.1384 0.3462 -0.6955 37226TIP3 H168252 2.444 3.975 0.752 -0.1447 -0.9022 -0.3963 37226TIP3 H268253 2.560 4.009 0.661 -1.0471 0.3927 -1.1017 37227TIP3 OH268254 6.206 3.825 1.296 -0.0092 0.0198 0.5352 37227TIP3 H168255 6.263 3.753 1.322 0.4672 0.3755 0.4833 37227TIP3 H268256 6.155 3.791 1.223 0.1811 -0.2807 0.5427 37228TIP3 OH268257 10.066 8.478 4.219 -0.1945 -0.1937 0.5844 37228TIP3 H168258 10.043 8.521 4.301 -1.0826 0.0629 0.2111 37228TIP3 H268259 10.161 8.473 4.221 -0.0307 1.9873 0.5458 37229TIP3 OH268260 0.315 4.466 3.692 -0.0217 0.1520 0.1279 37229TIP3 H168261 0.270 4.436 3.613 -0.7064 -0.9826 0.9159 37229TIP3 H268262 0.250 4.457 3.761 1.3310 -1.3379 1.2681 37230TIP3 OH268263 7.237 0.090 9.813 -0.3456 0.2686 0.2108 37230TIP3 H168264 7.162 0.123 9.863 -0.1267 0.1882 0.5920 37230TIP3 H268265 7.197 0.038 9.743 -0.6243 -0.6130 1.0077 37231TIP3 OH268266 11.033 10.841 4.615 -0.1526 -0.0835 -0.3872 37231TIP3 H168267 11.036 10.754 4.577 -2.3042 -0.1735 -0.4766 37231TIP3 H268268 11.076 10.832 4.700 -2.2992 -1.8288 0.6100 37232TIP3 OH268269 1.969 3.428 1.007 0.1434 0.3216 0.0088 37232TIP3 H168270 2.052 3.448 1.049 1.4786 -1.6222 -1.4944 37232TIP3 H268271 1.967 3.332 1.001 -0.9332 0.4050 -2.3525 37233TIP3 OH268272 0.916 5.187 2.233 0.1303 -0.3038 0.1357 37233TIP3 H168273 1.010 5.172 2.243 0.2275 0.2307 0.0375 37233TIP3 H268274 0.898 5.158 2.143 0.9578 3.1457 -1.2879 37234TIP3 OH268275 5.688 0.808 3.310 -0.5455 0.4855 -0.0903 37234TIP3 H168276 5.760 0.747 3.323 -1.5369 -0.7362 -0.0499 37234TIP3 H268277 5.729 0.887 3.275 0.7999 -0.1696 -0.0656 37235TIP3 OH268278 4.431 10.320 4.349 -0.3504 0.3149 0.3384 37235TIP3 H168279 4.336 10.316 4.337 -0.2323 -1.7320 -0.2675 37235TIP3 H268280 4.455 10.408 4.321 -1.7656 0.0408 -2.0351 37236TIP3 OH268281 2.802 0.627 4.213 -0.4137 -0.1854 0.3281 37236TIP3 H168282 2.708 0.638 4.199 -0.5323 -0.5826 0.7978 37236TIP3 H268283 2.839 0.713 4.193 -1.0867 0.4936 1.8696 37237TIP3 OH268284 5.485 10.082 3.953 0.2883 -0.2153 -0.0925 37237TIP3 H168285 5.526 10.024 4.016 2.2631 -1.1741 -2.1330 37237TIP3 H268286 5.453 10.025 3.883 1.3589 1.0064 -1.6657 37238TIP3 OH268287 7.287 10.900 3.692 -0.1714 -0.0792 -0.8606 37238TIP3 H168288 7.260 10.864 3.607 -0.7436 0.3135 -0.8556 37238TIP3 H268289 7.217 10.874 3.752 1.3508 -2.3719 0.0358 37239TIP3 OH268290 9.676 11.161 13.260 -0.0044 0.2334 0.3791 37239TIP3 H168291 9.675 11.131 13.351 -1.2281 -0.8466 0.0230 37239TIP3 H268292 9.663 11.082 13.208 1.2040 0.7565 -0.7877 37240TIP3 OH268293 1.335 10.963 12.110 -0.2873 0.5678 0.0801 37240TIP3 H168294 1.248 10.961 12.069 -0.4558 1.2196 0.3799 37240TIP3 H268295 1.373 11.046 12.081 0.5763 -0.0874 -0.7024 37241TIP3 OH268296 1.658 11.263 4.392 0.3188 0.2405 -0.1137 37241TIP3 H168297 1.578 11.279 4.343 -0.2230 -1.1984 0.2687 37241TIP3 H268298 1.698 11.350 4.402 1.4861 0.4675 -4.7001 37242TIP3 OH268299 6.476 3.482 3.275 -0.4007 0.1893 -0.4543 37242TIP3 H168300 6.445 3.417 3.212 -0.6341 -0.4198 0.2693 37242TIP3 H268301 6.515 3.430 3.346 -0.9066 0.8156 0.2997 37243TIP3 OH268302 10.019 10.673 3.868 -0.1965 0.0727 -0.2159 37243TIP3 H168303 10.080 10.745 3.885 0.8741 -0.9102 0.1979 37243TIP3 H268304 9.975 10.658 3.952 0.3779 -0.4608 0.0015 37244TIP3 OH268305 5.043 9.812 4.250 0.3317 0.2213 0.5091 37244TIP3 H168306 5.106 9.776 4.188 -2.4606 -2.0562 -1.2780 37244TIP3 H268307 5.023 9.899 4.216 0.0976 -0.3462 -0.8918 37245TIP3 OH268308 6.639 9.393 1.521 0.1473 0.2576 0.0086 37245TIP3 H168309 6.574 9.364 1.585 1.2156 -0.2205 0.9036 37245TIP3 H268310 6.607 9.479 1.493 -1.4607 -0.4393 -0.4301 37246TIP3 OH268311 10.893 7.356 1.738 0.2976 0.4367 -0.8822 37246TIP3 H168312 10.956 7.285 1.728 0.3379 0.3425 -0.0036 37246TIP3 H268313 10.914 7.396 1.822 -1.8265 -0.6419 0.2495 37247TIP3 OH268314 7.731 5.274 2.301 0.1405 0.1825 -0.1777 37247TIP3 H168315 7.796 5.208 2.324 0.9968 1.1537 0.2615 37247TIP3 H268316 7.657 5.224 2.267 0.6248 -1.0192 0.4780 37248TIP3 OH268317 5.289 10.640 12.643 -0.2947 -0.0952 -0.1484 37248TIP3 H168318 5.277 10.721 12.593 -0.0338 0.8191 1.2259 37248TIP3 H268319 5.374 10.607 12.615 0.7014 1.3990 1.0149 37249TIP3 OH268320 7.674 7.131 1.821 -0.4116 -0.6543 -0.0499 37249TIP3 H168321 7.634 7.045 1.819 1.1287 -1.4022 -1.7427 37249TIP3 H268322 7.691 7.152 1.729 0.7464 0.7084 0.4372 37250TIP3 OH268323 0.245 2.099 13.250 0.7501 0.3089 0.3323 37250TIP3 H168324 0.332 2.109 13.288 0.8285 1.8570 -0.1917 37250TIP3 H268325 0.222 2.187 13.220 -0.2216 -0.4285 -1.2010 37251TIP3 OH268326 10.661 2.744 2.145 -0.0273 -0.0202 -0.5625 37251TIP3 H168327 10.724 2.805 2.105 0.5289 -0.2393 -0.0384 37251TIP3 H268328 10.682 2.747 2.239 -3.2099 2.7415 0.2489 37252TIP3 OH268329 11.352 0.782 4.455 0.1804 -0.1870 -0.1430 37252TIP3 H168330 11.355 0.828 4.539 0.6659 -1.0834 0.3426 37252TIP3 H268331 11.440 0.747 4.444 0.0472 -0.3069 -0.9082 37253TIP3 OH268332 9.796 3.706 2.949 0.0781 0.2855 -0.3344 37253TIP3 H168333 9.737 3.631 2.951 0.8705 -0.3506 1.6569 37253TIP3 H268334 9.837 3.703 2.862 -0.4827 -1.1218 -0.5669 37254TIP3 OH268335 5.929 4.736 12.495 0.1468 -0.0238 -0.4510 37254TIP3 H168336 5.848 4.783 12.516 -0.5056 -1.2821 -0.0355 37254TIP3 H268337 5.957 4.698 12.579 1.1410 0.3335 -0.6043 37255TIP3 OH268338 1.013 1.117 2.909 0.4494 0.5181 -0.1641 37255TIP3 H168339 1.091 1.062 2.896 -0.1835 -0.6002 0.5977 37255TIP3 H268340 0.976 1.125 2.821 0.7427 0.0138 -0.3409 37256TIP3 OH268341 6.873 1.216 2.839 -0.3904 -0.0681 -0.4428 37256TIP3 H168342 6.912 1.271 2.771 -2.1633 1.6756 -0.1397 37256TIP3 H268343 6.944 1.203 2.902 0.4295 0.8481 -1.1353 37257TIP3 OH268344 10.607 2.523 12.778 0.8081 -0.0409 -0.2961 37257TIP3 H168345 10.692 2.481 12.768 2.0439 2.0991 0.5288 37257TIP3 H268346 10.558 2.465 12.838 1.1661 -1.9278 -1.7508 37258TIP3 OH268347 0.929 0.276 2.613 -0.3067 -0.3083 0.0204 37258TIP3 H168348 0.921 0.247 2.523 -2.6892 0.1389 0.0282 37258TIP3 H268349 0.937 0.371 2.608 -1.1182 -0.2185 0.2854 37259TIP3 OH268350 1.198 5.752 2.554 0.1834 -0.4004 0.0313 37259TIP3 H168351 1.143 5.813 2.602 1.7084 1.2620 -0.2435 37259TIP3 H268352 1.188 5.778 2.462 0.4497 -0.9140 -0.1495 37260TIP3 OH268353 3.476 5.705 0.108 -0.3639 0.0588 0.2541 37260TIP3 H168354 3.516 5.623 0.081 -1.2505 -0.5232 0.6723 37260TIP3 H268355 3.522 5.772 0.057 0.9071 -0.6127 0.5005 37261TIP3 OH268356 1.813 10.518 2.865 0.7266 -0.0917 0.6734 37261TIP3 H168357 1.795 10.449 2.928 -2.5167 0.1454 0.2023 37261TIP3 H268358 1.765 10.491 2.786 -0.6082 2.5881 0.4633 37262TIP3 OH268359 0.126 0.177 1.003 0.0465 -1.2271 -0.5546 37262TIP3 H168360 0.183 0.154 0.929 -0.3924 0.6361 -1.5239 37262TIP3 H268361 0.055 0.227 0.963 0.3695 0.7858 1.2487 37263TIP3 OH268362 3.594 3.716 2.207 0.7460 -0.4921 0.2131 37263TIP3 H168363 3.633 3.631 2.224 1.3069 0.1550 2.5789 37263TIP3 H268364 3.668 3.774 2.188 0.4224 -0.3768 -0.7759 37264TIP3 OH268365 3.054 1.689 4.155 -0.0092 0.0325 0.0908 37264TIP3 H168366 3.045 1.766 4.099 -1.5985 -0.8387 -0.9109 37264TIP3 H268367 3.149 1.678 4.166 0.2698 1.4281 -0.7044 37265TIP3 OH268368 1.897 8.208 -0.024 -0.5586 -0.1813 0.7516 37265TIP3 H168369 1.895 8.112 -0.017 -0.2452 -0.1167 1.7794 37265TIP3 H268370 1.902 8.239 0.066 1.0462 0.7522 0.3798 37266TIP3 OH268371 0.854 9.349 9.884 -0.4325 -0.0595 0.0269 37266TIP3 H168372 0.909 9.427 9.891 1.1196 -1.0824 -0.0687 37266TIP3 H268373 0.765 9.382 9.874 0.2891 1.7059 -1.0145 37267TIP3 OH268374 1.311 11.563 0.417 0.0851 0.2335 0.0392 37267TIP3 H168375 1.363 11.643 0.403 -0.5560 0.5853 -0.3666 37267TIP3 H268376 1.326 11.511 0.339 -1.5120 1.0931 -0.8757 37268TIP3 OH268377 2.963 0.377 4.112 -0.4044 0.0075 -0.2120 37268TIP3 H168378 2.968 0.439 4.184 0.7691 1.1169 -1.2105 37268TIP3 H268379 2.874 0.385 4.080 -0.4229 0.7703 0.0160 37269TIP3 OH268380 3.295 3.238 3.706 -0.3802 0.5188 0.2030 37269TIP3 H168381 3.313 3.199 3.791 -0.2722 1.3874 0.5879 37269TIP3 H268382 3.215 3.290 3.719 0.0067 1.1990 -0.0356 37270TIP3 OH268383 10.859 1.116 1.909 0.4640 0.1953 -0.5474 37270TIP3 H168384 10.807 1.039 1.932 -0.2593 1.3233 1.8509 37270TIP3 H268385 10.802 1.191 1.928 2.6264 1.4524 1.5218 37271TIP3 OH268386 9.981 1.256 2.158 -0.5062 0.5090 0.2023 37271TIP3 H168387 10.026 1.314 2.097 1.4028 0.9706 1.9255 37271TIP3 H268388 9.985 1.170 2.117 0.6886 0.8159 -0.3821 37272TIP3 OH268389 7.989 3.157 2.629 1.0328 0.0271 0.0953 37272TIP3 H168390 7.926 3.196 2.690 0.7827 -0.1012 -0.0790 37272TIP3 H268391 7.938 3.139 2.550 0.8103 -1.8449 0.5981 37273TIP3 OH268392 10.811 4.164 3.356 0.0681 -0.4388 -0.1948 37273TIP3 H168393 10.875 4.116 3.409 -0.7157 -3.0999 -1.5287 37273TIP3 H268394 10.733 4.170 3.412 0.0073 -1.1594 -0.2010 37274TIP3 OH268395 3.323 1.040 4.001 0.1288 0.1177 0.0116 37274TIP3 H168396 3.359 1.054 3.913 -0.3842 0.9381 -0.0816 37274TIP3 H268397 3.394 1.064 4.060 0.2743 0.1483 -0.1733 37275TIP3 OH268398 0.503 9.465 13.084 0.4228 -0.1358 0.2295 37275TIP3 H168399 0.582 9.505 13.119 -0.5798 2.0260 0.2080 37275TIP3 H268400 0.469 9.530 13.022 -1.0310 -1.2826 -0.2430 37276TIP3 OH268401 0.118 6.260 2.490 0.1111 -0.1456 0.2979 37276TIP3 H168402 0.048 6.227 2.546 0.9342 -1.1893 0.7493 37276TIP3 H268403 0.073 6.307 2.420 -0.9885 0.0039 1.0874 37277TIP3 OH268404 11.240 9.900 0.713 -0.1972 -0.8304 -0.0938 37277TIP3 H168405 11.293 9.975 0.740 0.4580 -1.5852 0.8029 37277TIP3 H268406 11.181 9.884 0.786 -0.9294 -0.6607 -0.6427 37278TIP3 OH268407 0.228 3.272 2.811 0.2746 -0.2630 -0.0679 37278TIP3 H168408 0.319 3.261 2.784 -0.2561 -0.3866 -1.9624 37278TIP3 H268409 0.233 3.307 2.899 2.1591 0.1068 -0.2847 37279TIP3 OH268410 11.071 2.097 4.251 0.2741 -0.0093 0.9038 37279TIP3 H168411 11.165 2.079 4.259 0.4955 0.8834 0.3846 37279TIP3 H268412 11.039 2.030 4.190 1.0268 1.0769 -0.7445 37280TIP3 OH268413 10.371 3.613 1.186 -0.7185 -0.4580 0.6560 37280TIP3 H168414 10.380 3.689 1.129 -0.4865 -0.4450 0.7065 37280TIP3 H268415 10.311 3.641 1.255 0.3474 0.1223 1.3927 37281TIP3 OH268416 7.526 6.223 4.941 0.0183 -1.0449 -0.2429 37281TIP3 H168417 7.528 6.146 4.998 -1.1523 -1.4765 -0.7669 37281TIP3 H268418 7.510 6.297 5.001 0.4653 -1.2824 0.1752 37282TIP3 OH268419 10.942 11.456 2.925 -0.3229 0.2656 -0.2072 37282TIP3 H168420 10.885 11.526 2.892 -0.8337 0.4573 1.0225 37282TIP3 H268421 10.970 11.486 3.011 -1.6989 -1.6208 0.9949 37283TIP3 OH268422 11.039 10.334 2.528 0.2742 0.1606 0.4374 37283TIP3 H168423 11.061 10.427 2.522 1.1313 0.0567 1.6173 37283TIP3 H268424 11.112 10.295 2.576 0.5987 -1.3787 -1.2081 37284TIP3 OH268425 3.999 3.034 12.271 0.0937 0.5374 0.2487 37284TIP3 H168426 3.984 3.094 12.199 -0.8765 0.9405 0.7645 37284TIP3 H268427 4.091 3.009 12.263 1.1749 3.7212 1.2293 37285TIP3 OH268428 2.342 6.700 2.455 -0.3611 -0.3621 0.3053 37285TIP3 H168429 2.263 6.750 2.479 -0.0115 -0.4029 1.6368 37285TIP3 H268430 2.375 6.668 2.539 0.3348 -1.4626 -0.3791 37286TIP3 OH268431 7.278 3.833 13.074 -0.0463 0.5065 -0.1207 37286TIP3 H168432 7.290 3.900 13.007 1.0123 -0.8652 -1.3550 37286TIP3 H268433 7.353 3.775 13.064 -1.4670 -1.4840 0.2019 37287TIP3 OH268434 0.367 0.061 9.760 -0.5340 -0.3381 -0.3688 37287TIP3 H168435 0.448 0.052 9.811 -0.6843 0.6869 0.0764 37287TIP3 H268436 0.397 0.076 9.671 -0.1916 0.7032 -0.1002 37288TIP3 OH268437 5.054 5.662 3.028 -0.1013 -0.4523 0.5827 37288TIP3 H168438 5.087 5.695 2.945 1.2595 -0.3660 1.1313 37288TIP3 H268439 4.959 5.676 3.024 0.2284 2.0296 0.1512 37289TIP3 OH268440 6.126 11.091 1.168 -0.4423 -0.0005 -0.4915 37289TIP3 H168441 6.090 11.144 1.097 -0.2950 0.4402 -0.2408 37289TIP3 H268442 6.221 11.104 1.163 -0.3646 -0.5880 -0.6994 37290TIP3 OH268443 0.389 4.708 2.792 0.1077 -0.0087 0.3070 37290TIP3 H168444 0.452 4.703 2.720 -0.9519 2.0095 -0.8609 37290TIP3 H268445 0.367 4.617 2.812 1.0709 -0.6368 -1.3414 37291TIP3 OH268446 2.585 2.680 11.863 0.1961 0.6151 -0.0203 37291TIP3 H168447 2.551 2.624 11.794 1.8958 -0.6607 0.1255 37291TIP3 H268448 2.541 2.651 11.943 0.8752 -0.3473 0.0097 37292TIP3 OH268449 11.551 8.046 3.742 0.7425 0.4848 0.1867 37292TIP3 H168450 11.532 8.092 3.660 1.6500 1.6436 0.6073 37292TIP3 H268451 11.466 8.041 3.786 0.2018 -0.3398 -0.8965 37293TIP3 OH268452 0.115 6.974 2.209 0.0039 0.0410 0.3471 37293TIP3 H168453 0.155 6.907 2.154 -2.4726 -0.8138 -0.5458 37293TIP3 H268454 0.088 7.043 2.148 -1.6845 -0.3610 0.5949 37294TIP3 OH268455 4.981 3.783 1.625 0.4976 -0.1920 -0.1139 37294TIP3 H168456 5.028 3.812 1.703 0.4976 1.1312 -0.5746 37294TIP3 H268457 4.999 3.690 1.619 0.0039 -0.4567 1.8013 37295TIP3 OH268458 8.851 1.952 11.241 0.3559 -0.2387 0.4025 37295TIP3 H168459 8.781 1.894 11.271 0.2374 0.2382 1.0614 37295TIP3 H268460 8.906 1.965 11.318 1.2850 -0.7507 -0.1432 37296TIP3 OH268461 2.787 0.236 2.384 0.0193 -0.1771 0.0801 37296TIP3 H168462 2.793 0.327 2.356 0.7009 0.1020 1.1246 37296TIP3 H268463 2.762 0.189 2.304 -0.9319 0.9827 -0.3448 37297TIP3 OH268464 5.960 2.695 11.460 0.0656 0.4833 0.6194 37297TIP3 H168465 5.900 2.624 11.438 0.3294 0.6279 -0.6314 37297TIP3 H268466 6.017 2.659 11.528 1.0950 -1.0053 -0.9678 37298TIP3 OH268467 1.801 10.157 1.431 -0.2080 -0.1551 -0.0652 37298TIP3 H168468 1.707 10.141 1.417 -0.0461 -1.2427 0.0253 37298TIP3 H268469 1.813 10.249 1.408 -0.7783 -0.6893 -2.9758 37299TIP3 OH268470 10.660 0.700 3.233 -0.0976 -0.4671 0.4373 37299TIP3 H168471 10.567 0.679 3.234 0.5367 -3.7895 1.2247 37299TIP3 H268472 10.699 0.636 3.174 1.8465 -0.0251 1.1395 37300TIP3 OH268473 10.467 6.292 1.580 -0.5164 -0.1357 -0.1151 37300TIP3 H168474 10.503 6.221 1.634 -0.1844 1.0514 1.3035 37300TIP3 H268475 10.373 6.276 1.579 -0.2134 -3.0269 -3.4978 37301TIP3 OH268476 3.530 8.736 0.709 0.1513 -0.5418 -0.0646 37301TIP3 H168477 3.508 8.722 0.617 -0.2651 -0.1110 -0.0356 37301TIP3 H268478 3.517 8.650 0.750 -1.8767 -0.2570 0.0210 37302TIP3 OH268479 6.889 11.504 2.966 -0.0911 0.3020 0.1403 37302TIP3 H168480 6.854 11.574 2.911 1.7448 1.3222 0.2052 37302TIP3 H268481 6.939 11.549 3.034 -0.1455 -1.0302 1.1197 37303TIP3 OH268482 11.567 0.679 1.312 -0.2997 -0.1437 0.1640 37303TIP3 H168483 11.549 0.691 1.219 0.2115 -1.2252 -0.0862 37303TIP3 H268484 11.489 0.714 1.356 -0.6587 0.1278 -0.6747 37304TIP3 OH268485 3.242 7.413 4.528 0.3314 -0.3788 -0.4268 37304TIP3 H168486 3.286 7.338 4.568 -0.1734 -0.8766 -0.7976 37304TIP3 H268487 3.280 7.489 4.573 -0.7178 -0.9362 1.5337 37305TIP3 OH268488 10.854 9.961 3.734 -0.1570 -0.6407 0.3359 37305TIP3 H168489 10.925 9.967 3.670 -0.9961 -0.2284 -0.5945 37305TIP3 H268490 10.800 9.888 3.703 -0.0975 -0.9991 1.0762 37306TIP3 OH268491 9.077 0.449 3.538 0.1002 -0.3547 0.6403 37306TIP3 H168492 9.070 0.451 3.634 -4.0738 -2.3556 0.5864 37306TIP3 H268493 8.993 0.483 3.507 0.1352 -2.4872 -2.1919 37307TIP3 OH268494 6.611 6.602 0.553 0.3963 0.3240 -0.0985 37307TIP3 H168495 6.544 6.605 0.621 -0.8032 -1.5308 -1.1007 37307TIP3 H268496 6.605 6.513 0.518 3.5827 -0.0123 -0.0906 37308TIP3 OH268497 3.463 7.237 3.595 -0.0512 0.0830 -0.7836 37308TIP3 H168498 3.499 7.227 3.507 -2.0087 -1.3851 -1.5015 37308TIP3 H268499 3.399 7.307 3.586 -0.0146 0.1612 -0.4378 37309TIP3 OH268500 5.913 6.891 3.050 0.3719 0.4739 -0.2016 37309TIP3 H168501 5.888 6.970 3.003 0.1636 1.3013 1.2288 37309TIP3 H268502 5.834 6.865 3.098 0.8070 0.1575 0.3557 37310TIP3 OH268503 3.642 4.780 11.051 0.3841 -0.7443 -0.1961 37310TIP3 H168504 3.648 4.865 11.094 0.7609 -1.3800 1.0871 37310TIP3 H268505 3.730 4.742 11.061 -0.0096 -1.6311 0.0538 37311TIP3 OH268506 5.415 0.088 3.641 -0.2974 -0.0891 -0.4571 37311TIP3 H168507 5.343 0.034 3.674 0.0879 -0.3327 -0.0004 37311TIP3 H268508 5.372 0.162 3.598 -0.8212 -0.7956 -1.1500 37312TIP3 OH268509 0.762 3.363 5.130 -0.1503 0.7363 0.5522 37312TIP3 H168510 0.748 3.315 5.048 0.4878 -0.0499 0.8823 37312TIP3 H268511 0.674 3.377 5.165 -0.3569 -0.2681 0.4703 37313TIP3 OH268512 8.976 1.088 8.817 0.1651 0.0852 -0.0115 37313TIP3 H168513 9.059 1.135 8.814 0.0265 0.8479 3.6636 37313TIP3 H268514 8.909 1.155 8.809 -0.0971 -0.2005 -0.2682 37314TIP3 OH268515 11.298 4.960 5.038 0.1764 0.6027 -0.2916 37314TIP3 H168516 11.232 4.992 5.100 -0.0016 -1.5892 0.7506 37314TIP3 H268517 11.377 5.009 5.059 -0.3101 1.0194 0.6112 37315TIP3 OH268518 9.078 2.896 1.618 0.5262 0.0914 -0.2261 37315TIP3 H168519 9.029 2.827 1.663 0.7317 -0.8137 -1.3333 37315TIP3 H268520 9.040 2.978 1.649 1.3861 -0.4344 2.4266 37316TIP3 OH268521 9.668 8.798 2.329 0.0963 -0.3090 -0.3103 37316TIP3 H168522 9.657 8.883 2.287 -2.8447 0.3608 1.5538 37316TIP3 H268523 9.589 8.749 2.306 0.3967 -1.4573 0.9649 37317TIP3 OH268524 4.484 1.899 3.457 0.2741 -0.5812 0.1918 37317TIP3 H168525 4.436 1.893 3.375 -0.3307 -0.7051 0.5496 37317TIP3 H268526 4.429 1.852 3.521 -0.3620 1.3711 1.1616 37318TIP3 OH268527 10.147 1.487 0.226 0.5384 -0.1557 -0.0202 37318TIP3 H168528 10.227 1.470 0.277 0.2649 1.0323 0.8398 37318TIP3 H268529 10.091 1.412 0.245 0.1067 0.6510 2.1648 37319TIP3 OH268530 4.706 0.123 10.264 -0.7906 -0.1257 0.5190 37319TIP3 H168531 4.663 0.106 10.180 0.0479 0.1541 0.0207 37319TIP3 H268532 4.769 0.193 10.245 -0.3334 -0.3155 1.2993 37320TIP3 OH268533 5.918 0.197 10.975 -0.4856 0.3153 0.1569 37320TIP3 H168534 5.908 0.292 10.982 0.2174 0.4557 -0.6079 37320TIP3 H268535 5.989 0.185 10.912 0.4283 -0.6909 1.3238 37321TIP3 OH268536 2.674 3.919 4.150 -0.1559 -0.2785 0.2420 37321TIP3 H168537 2.704 3.885 4.235 0.3353 2.7836 1.4160 37321TIP3 H268538 2.580 3.930 4.160 -0.0520 0.3781 0.5106 37322TIP3 OH268539 6.736 4.105 10.841 0.3399 -0.5720 -0.4697 37322TIP3 H168540 6.763 4.014 10.857 1.8215 -0.5010 -2.2207 37322TIP3 H268541 6.731 4.112 10.746 1.3079 1.4733 -0.4227 37323TIP3 OH268542 11.307 9.517 0.364 0.9191 0.2600 0.9574 37323TIP3 H168543 11.291 9.422 0.367 0.5809 0.3383 1.7593 37323TIP3 H268544 11.403 9.525 0.367 0.9429 -0.0530 1.0953 37324TIP3 OH268545 1.876 8.552 3.751 0.4543 0.1718 -0.3902 37324TIP3 H168546 1.803 8.581 3.696 0.9241 0.0650 -1.0830 37324TIP3 H268547 1.870 8.608 3.829 -1.5885 -1.1945 0.5360 37325TIP3 OH268548 1.908 1.066 2.943 -0.1186 0.1437 -0.3255 37325TIP3 H168549 1.841 1.134 2.944 0.6166 0.8846 0.3383 37325TIP3 H268550 1.916 1.040 2.851 1.2185 2.6307 -1.0120 37326TIP3 OH268551 1.996 3.019 3.432 0.1531 -0.0634 0.0642 37326TIP3 H168552 1.956 3.106 3.431 0.0852 -0.0506 -2.0301 37326TIP3 H268553 1.959 2.976 3.509 -3.2570 0.2706 -1.2108 37327TIP3 OH268554 1.531 10.640 3.860 0.5444 -0.3283 -0.2159 37327TIP3 H168555 1.463 10.689 3.813 -0.1067 -0.4172 0.6209 37327TIP3 H268556 1.572 10.705 3.917 0.9312 -0.3595 -0.4509 37328TIP3 OH268557 11.571 7.408 2.651 0.0517 0.8060 0.2496 37328TIP3 H168558 11.592 7.315 2.642 -0.8718 0.4914 1.1322 37328TIP3 H268559 11.479 7.414 2.626 -0.2770 1.2484 1.5188 37329TIP3 OH268560 2.438 8.256 3.037 -0.2737 -0.4965 -0.8308 37329TIP3 H168561 2.423 8.346 3.007 -0.7848 -0.1322 0.4327 37329TIP3 H268562 2.453 8.265 3.131 2.1907 -1.4849 -1.0487 37330TIP3 OH268563 7.843 9.243 1.930 0.2603 -0.4650 -0.2874 37330TIP3 H168564 7.784 9.296 1.876 0.8724 -0.9084 -1.4427 37330TIP3 H268565 7.788 9.210 2.001 -0.2413 1.3087 0.2006 37331TIP3 OH268566 1.694 0.993 0.441 0.0900 -0.1818 -0.0870 37331TIP3 H168567 1.600 1.007 0.438 0.2763 1.0935 -0.4261 37331TIP3 H268568 1.709 0.945 0.522 -1.1678 -3.2430 -1.4939 37332TIP3 OH268569 1.192 5.853 13.028 -0.4924 -0.1553 -0.2161 37332TIP3 H168570 1.127 5.785 13.011 0.2435 -1.2888 1.2599 37332TIP3 H268571 1.273 5.820 12.990 -0.3509 0.3633 -0.3742 37333TIP3 OH268572 9.701 4.185 10.269 -0.1365 -0.2268 0.4071 37333TIP3 H168573 9.659 4.162 10.352 -1.0217 -1.1343 -0.2663 37333TIP3 H268574 9.637 4.241 10.225 0.1905 -0.0221 0.1875 37334TIP3 OH268575 10.612 2.103 11.135 -0.8211 -0.3212 0.1602 37334TIP3 H168576 10.591 2.170 11.201 0.7963 0.3230 0.0613 37334TIP3 H268577 10.633 2.025 11.186 0.5241 0.2023 0.4542 37335TIP3 OH268578 1.658 5.126 2.105 -0.1481 0.4332 0.0491 37335TIP3 H168579 1.675 5.032 2.098 -1.9321 -0.1644 2.6227 37335TIP3 H268580 1.717 5.156 2.174 -0.5553 0.9236 0.1897 37336TIP3 OH268581 11.181 4.757 2.946 -0.0740 -0.6998 -0.1043 37336TIP3 H168582 11.202 4.703 3.023 0.0158 -1.8175 -0.8890 37336TIP3 H268583 11.236 4.835 2.956 -0.1199 -0.7917 0.9991 37337TIP3 OH268584 10.858 1.526 12.576 0.1743 -0.5636 0.1843 37337TIP3 H168585 10.947 1.491 12.577 1.0972 1.6296 1.0707 37337TIP3 H268586 10.866 1.611 12.619 -2.3463 -0.2654 0.1714 37338TIP3 OH268587 10.262 3.698 4.016 -0.0180 0.2920 -0.2452 37338TIP3 H168588 10.180 3.736 3.984 -1.1392 -0.7279 1.2961 37338TIP3 H268589 10.302 3.767 4.069 -0.9615 0.1054 0.7475 37339TIP3 OH268590 1.936 3.725 13.508 -0.4474 0.0680 -0.2520 37339TIP3 H168591 1.911 3.782 13.581 0.0144 -0.6018 0.4373 37339TIP3 H268592 2.028 3.705 13.524 -0.7505 -1.3265 -0.1727 37340TIP3 OH268593 4.867 6.870 4.501 0.0832 -0.4138 0.0648 37340TIP3 H168594 4.822 6.884 4.584 -2.9311 -1.6860 -1.1981 37340TIP3 H268595 4.862 6.954 4.456 0.7542 -0.0198 0.7070 37341TIP3 OH268596 1.716 2.843 4.676 0.0443 0.6547 -0.3680 37341TIP3 H168597 1.774 2.767 4.673 -1.6288 -0.7503 0.6194 37341TIP3 H268598 1.697 2.855 4.769 0.0215 2.1080 -0.5398 37342TIP3 OH268599 0.119 6.505 1.654 -0.6420 -0.0337 -0.5703 37342TIP3 H168600 0.027 6.504 1.628 -1.2426 -2.3247 1.2377 37342TIP3 H268601 0.130 6.587 1.702 -2.4127 -0.6758 1.0648 37343TIP3 OH268602 6.825 1.541 3.936 0.0091 -0.2518 0.0795 37343TIP3 H168603 6.905 1.500 3.966 0.5547 -0.1928 -1.2123 37343TIP3 H268604 6.771 1.469 3.904 0.3922 -0.1199 -0.9005 37344TIP3 OH268605 2.197 5.981 0.787 -0.8524 -0.0016 0.5117 37344TIP3 H168606 2.250 5.926 0.729 -2.5033 -1.4628 0.3208 37344TIP3 H268607 2.111 5.985 0.745 -0.7191 3.1965 0.2509 37345TIP3 OH268608 7.727 4.589 1.378 1.0009 0.1625 0.3042 37345TIP3 H168609 7.779 4.669 1.382 -0.2738 1.0574 -0.1676 37345TIP3 H268610 7.755 4.537 1.453 2.2958 0.7575 0.2587 37346TIP3 OH268611 2.848 3.135 4.161 -0.1367 -0.5104 -0.1728 37346TIP3 H168612 2.937 3.127 4.196 0.5151 -1.3950 -1.9463 37346TIP3 H268613 2.855 3.200 4.091 -1.3165 0.8199 0.8632 37347TIP3 OH268614 0.727 3.516 1.075 0.1913 -0.9055 -0.2242 37347TIP3 H168615 0.700 3.448 1.015 -0.1219 -1.1551 0.1949 37347TIP3 H268616 0.817 3.538 1.048 -0.2625 -0.3684 -1.3442 37348TIP3 OH268617 0.398 6.455 12.615 0.8308 -0.1161 -0.3180 37348TIP3 H168618 0.308 6.424 12.606 1.2434 -0.9792 -1.8943 37348TIP3 H268619 0.444 6.384 12.660 1.4368 -1.2629 -2.5799 37349TIP3 OH268620 7.043 4.383 13.316 -0.3754 -0.9119 0.5647 37349TIP3 H168621 7.083 4.468 13.337 -0.3134 -0.5043 -1.0433 37349TIP3 H268622 7.089 4.320 13.372 0.6209 -0.0868 0.7068 37350TIP3 OH268623 10.939 0.898 2.744 -0.3269 0.4413 0.0854 37350TIP3 H168624 10.978 0.914 2.658 -1.5935 0.4256 -0.5224 37350TIP3 H268625 10.845 0.912 2.731 -0.4093 1.9706 1.8340 37351TIP3 OH268626 8.024 9.077 2.214 -0.5165 0.0866 -0.3493 37351TIP3 H168627 8.108 9.082 2.168 -0.5102 1.8592 -0.1834 37351TIP3 H268628 7.970 9.020 2.159 -0.1792 1.3331 -2.0454 37352TIP3 OH268629 3.599 4.050 3.230 0.5262 -0.1925 -0.0984 37352TIP3 H168630 3.583 4.089 3.144 0.4071 -1.3703 -0.6256 37352TIP3 H268631 3.635 3.964 3.211 -2.9639 -2.0674 0.8978 37353TIP3 OH268632 4.941 2.020 10.844 0.1762 -0.1705 -0.0037 37353TIP3 H168633 4.895 2.007 10.761 0.6229 1.6325 -0.5621 37353TIP3 H268634 5.015 1.959 10.840 0.3705 0.1195 -1.0801 37354TIP3 OH268635 2.828 0.512 4.850 0.2410 0.9553 0.1647 37354TIP3 H168636 2.916 0.549 4.841 0.5953 0.1147 0.0981 37354TIP3 H268637 2.786 0.564 4.918 0.7562 1.4159 0.1337 37355TIP3 OH268638 6.667 5.914 4.998 -0.1446 -0.1964 -0.3802 37355TIP3 H168639 6.755 5.925 4.962 0.9987 -0.4690 2.1426 37355TIP3 H268640 6.664 5.823 5.027 -0.8956 0.0935 0.4948 37356TIP3 OH268641 11.552 1.218 0.549 0.4228 -0.1138 0.1582 37356TIP3 H168642 11.521 1.308 0.561 1.2241 0.6878 -2.9801 37356TIP3 H268643 11.473 1.165 0.547 -0.1271 0.6532 0.9231 37357TIP3 OH268644 3.959 4.370 9.870 1.0367 -0.0514 0.0239 37357TIP3 H168645 4.020 4.410 9.932 -0.9233 -0.6670 2.5190 37357TIP3 H268646 3.939 4.284 9.909 -1.2367 0.0521 -0.7606 37358TIP3 OH268647 7.110 11.085 0.949 0.2865 0.4291 0.0585 37358TIP3 H168648 7.070 11.015 0.896 -1.0282 1.2788 -0.1003 37358TIP3 H268649 7.204 11.077 0.930 0.0018 -0.2610 -1.2380 37359TIP3 OH268650 4.876 1.203 10.400 0.2188 0.1007 0.0269 37359TIP3 H168651 4.909 1.174 10.315 2.6219 -0.2232 0.9884 37359TIP3 H268652 4.844 1.122 10.441 -0.7665 0.2268 -0.4640 37360TIP3 OH268653 2.574 10.811 3.743 0.1829 0.3742 -0.0979 37360TIP3 H168654 2.503 10.832 3.804 0.5469 2.0546 -0.1952 37360TIP3 H268655 2.590 10.718 3.755 -0.0898 0.5526 2.0416 37361TIP3 OH268656 5.751 4.634 2.666 -0.0268 0.1994 -0.2595 37361TIP3 H168657 5.761 4.729 2.662 3.9027 -0.0062 0.4339 37361TIP3 H268658 5.722 4.617 2.756 1.0972 0.7426 0.2390 37362TIP3 OH268659 10.199 2.136 2.434 0.4304 -0.4615 -0.3066 37362TIP3 H168660 10.195 2.143 2.530 0.8921 0.4127 -0.3432 37362TIP3 H268661 10.137 2.067 2.413 0.1527 -0.5098 0.6108 37363TIP3 OH268662 1.376 2.172 1.563 -0.1205 -0.2283 -0.6514 37363TIP3 H168663 1.302 2.226 1.533 0.4116 -0.0059 -1.5895 37363TIP3 H268664 1.408 2.130 1.484 -0.1504 -1.4768 -0.0201 37364TIP3 OH268665 3.316 1.942 4.559 0.0509 -0.0788 -0.3409 37364TIP3 H168666 3.406 1.948 4.590 -1.0007 -0.2903 3.1802 37364TIP3 H268667 3.296 2.030 4.526 0.9778 0.5023 0.5965 37365TIP3 OH268668 1.635 8.065 3.910 0.2884 -0.0697 0.1884 37365TIP3 H168669 1.668 7.982 3.878 0.1508 1.2179 -3.8022 37365TIP3 H268670 1.542 8.064 3.888 0.1764 0.9589 0.5475 37366TIP3 OH268671 7.952 3.641 0.602 -0.0563 -0.0568 0.3819 37366TIP3 H168672 7.915 3.700 0.536 -0.5947 -3.4609 -2.7173 37366TIP3 H268673 7.914 3.671 0.685 -2.7496 2.0220 -1.4161 37367TIP3 OH268674 5.910 9.406 2.266 -0.4617 0.0431 0.1907 37367TIP3 H168675 5.936 9.324 2.308 0.3951 1.3641 2.4236 37367TIP3 H268676 5.815 9.409 2.276 -0.7162 -1.3421 -1.3227 37368TIP3 OH268677 1.884 6.266 4.533 -0.2576 0.0991 0.0246 37368TIP3 H168678 1.909 6.203 4.601 -1.3114 -0.2675 0.0855 37368TIP3 H268679 1.954 6.260 4.468 1.8114 1.8756 1.9456 37369TIP3 OH268680 1.205 5.526 0.803 0.1019 -0.3338 -0.0468 37369TIP3 H168681 1.176 5.616 0.818 -0.2253 -0.3665 -0.4626 37369TIP3 H268682 1.142 5.472 0.851 -1.2994 -0.4699 -1.9218 37370TIP3 OH268683 2.489 2.691 3.998 -0.2232 -0.3509 -0.9642 37370TIP3 H168684 2.452 2.710 4.084 -1.6744 1.7078 -1.9742 37370TIP3 H268685 2.573 2.737 3.997 -0.0989 -0.5649 -0.5890 37371TIP3 OH268686 4.422 4.756 2.609 -0.2346 -0.2127 0.3506 37371TIP3 H168687 4.454 4.748 2.699 2.5712 0.2169 -0.5274 37371TIP3 H268688 4.472 4.829 2.572 -0.0865 -1.4308 -2.0352 37372TIP3 OH268689 3.594 6.743 11.596 -0.3680 -0.1682 0.2128 37372TIP3 H168690 3.601 6.835 11.622 -0.3769 -0.2249 0.4196 37372TIP3 H268691 3.685 6.717 11.580 -0.3085 -0.2716 0.6838 37373TIP3 OH268692 2.122 2.852 2.739 -0.1811 -0.5365 -0.3045 37373TIP3 H168693 2.086 2.770 2.773 0.6843 -0.7527 0.1027 37373TIP3 H268694 2.048 2.892 2.694 -1.4014 -0.2529 1.7709 37374TIP3 OH268695 1.596 9.951 3.455 0.2981 -0.0479 0.4190 37374TIP3 H168696 1.534 10.007 3.502 0.6077 1.9175 -1.3612 37374TIP3 H268697 1.543 9.911 3.386 0.5000 -0.3650 0.4508 37375TIP3 OH268698 0.217 3.839 3.593 0.4037 -0.5105 0.0316 37375TIP3 H168699 0.213 3.892 3.672 -1.0384 -0.5733 0.0421 37375TIP3 H268700 0.288 3.876 3.542 1.0961 -0.2150 1.1788 37376TIP3 OH268701 9.977 4.454 11.924 -0.2234 -0.9694 -0.4144 37376TIP3 H168702 10.023 4.430 11.843 0.5960 0.9449 -0.5764 37376TIP3 H268703 9.909 4.388 11.933 1.5012 -2.9696 -1.0778 37377TIP3 OH268704 3.047 3.911 0.273 0.1644 0.0535 -0.0480 37377TIP3 H168705 3.007 3.965 0.204 -0.4311 1.1986 1.1331 37377TIP3 H268706 3.137 3.898 0.244 0.0298 0.8109 -0.8770 37378TIP3 OH268707 2.374 10.387 4.926 0.3198 -0.6041 -0.3758 37378TIP3 H168708 2.405 10.466 4.970 0.3688 0.5606 -2.3527 37378TIP3 H268709 2.431 10.317 4.958 2.0585 0.6720 -0.5455 37379TIP3 OH268710 10.462 2.894 2.935 -0.3988 0.3151 0.7513 37379TIP3 H168711 10.530 2.894 2.868 -0.8150 0.7610 0.3222 37379TIP3 H268712 10.428 2.805 2.934 -1.3777 0.6691 -0.6495 37380TIP3 OH268713 11.276 2.792 2.466 0.0989 0.1516 -0.1973 37380TIP3 H168714 11.251 2.756 2.551 -1.2674 0.2182 -0.5489 37380TIP3 H268715 11.371 2.779 2.461 0.5674 1.9837 2.1977 37381TIP3 OH268716 5.227 2.631 3.251 -0.3243 -0.5842 -0.2250 37381TIP3 H168717 5.158 2.618 3.315 -1.2330 -0.8381 -1.2171 37381TIP3 H268718 5.306 2.599 3.293 -0.4076 1.5544 1.6986 37382TIP3 OH268719 8.617 11.285 1.301 0.5727 0.0303 0.0014 37382TIP3 H168720 8.550 11.280 1.369 0.8817 3.3169 0.7038 37382TIP3 H268721 8.575 11.247 1.224 -0.1754 -2.7778 1.6686 37383TIP3 OH268722 5.345 1.732 11.027 0.0212 0.0046 0.2137 37383TIP3 H168723 5.280 1.662 11.034 0.1104 -0.1853 -0.6614 37383TIP3 H268724 5.402 1.719 11.102 -1.4992 0.7657 1.5526 37384TIP3 OH268725 9.735 10.876 0.479 0.6620 -0.0563 -0.2725 37384TIP3 H168726 9.690 10.812 0.424 0.8333 0.8858 -1.5483 37384TIP3 H268727 9.795 10.823 0.532 -0.1363 -1.0745 -0.3532 37385TIP3 OH268728 10.192 5.042 12.272 -0.1328 -0.1910 0.5088 37385TIP3 H168729 10.184 5.074 12.182 0.4260 -1.1327 0.1123 37385TIP3 H268730 10.230 5.116 12.320 -1.7271 0.8154 0.2948 37386TIP3 OH268731 5.906 0.719 4.226 -0.1976 0.2153 -0.3797 37386TIP3 H168732 5.930 0.696 4.315 1.3464 -0.1155 -0.8459 37386TIP3 H268733 5.895 0.814 4.227 -2.6492 -0.0187 0.6781 37387TIP3 OH268734 7.902 4.961 2.791 -0.0965 0.4667 -0.4062 37387TIP3 H168735 7.822 4.914 2.768 0.0047 0.7884 -1.4746 37387TIP3 H268736 7.875 5.053 2.797 0.2640 0.6390 -1.2315 37388TIP3 OH268737 9.521 6.037 1.365 -1.0001 0.1619 -0.0725 37388TIP3 H168738 9.517 6.127 1.400 -0.7889 0.3730 -0.5781 37388TIP3 H268739 9.613 6.014 1.370 -0.9241 0.2968 -0.7275 37389TIP3 OH268740 2.297 11.181 3.531 0.3685 0.2069 -0.0610 37389TIP3 H168741 2.302 11.157 3.439 -0.2396 -2.7815 0.5606 37389TIP3 H268742 2.203 11.191 3.549 0.3319 -1.1331 0.6031 37390TIP3 OH268743 11.524 8.528 3.077 0.3154 0.1911 0.0090 37390TIP3 H168744 11.592 8.501 3.139 0.2637 1.3530 0.6104 37390TIP3 H268745 11.477 8.448 3.056 0.6299 -0.3104 1.1245 37391TIP3 OH268746 1.589 3.329 4.291 -0.3465 -0.3085 -0.1112 37391TIP3 H168747 1.494 3.341 4.286 -0.4180 -0.4701 0.7520 37391TIP3 H268748 1.621 3.408 4.334 0.0340 0.2099 -1.3237 37392TIP3 OH268749 5.374 2.551 12.312 0.2936 -0.2232 -0.0895 37392TIP3 H168750 5.467 2.546 12.335 -0.2058 -2.4934 1.9124 37392TIP3 H268751 5.332 2.486 12.369 -2.6130 1.0822 -0.5669 37393TIP3 OH268752 2.449 4.491 4.661 0.1580 -0.4343 0.4065 37393TIP3 H168753 2.542 4.497 4.638 -0.2459 -0.5811 -1.3833 37393TIP3 H268754 2.435 4.565 4.720 0.8967 1.1432 -1.2788 37394TIP3 OH268755 10.118 5.560 0.888 -0.1879 0.4725 -0.9482 37394TIP3 H168756 10.071 5.569 0.805 -0.4135 -1.3850 -1.0453 37394TIP3 H268757 10.169 5.480 0.879 0.6291 0.8171 0.3163 37395TIP3 OH268758 9.040 10.021 1.966 -0.7597 -0.1504 -0.1639 37395TIP3 H168759 9.087 9.979 2.037 -0.2561 -2.2356 -1.6273 37395TIP3 H268760 9.093 10.098 1.943 -0.0277 -0.4341 0.5710 37396TIP3 OH268761 1.041 3.662 2.271 -0.2620 -0.7852 0.2973 37396TIP3 H168762 1.006 3.679 2.183 -0.7193 -1.7652 0.2769 37396TIP3 H268763 1.007 3.734 2.324 -0.9426 -0.8112 -0.0896 37397TIP3 OH268764 9.985 1.206 1.132 -0.0136 -0.6366 -0.4784 37397TIP3 H168765 9.944 1.145 1.193 -1.4048 -0.0556 -0.7770 37397TIP3 H268766 9.959 1.173 1.045 -1.6407 0.8767 -0.6275 37398TIP3 OH268767 8.055 8.215 2.961 0.3510 -0.2361 -0.0242 37398TIP3 H168768 8.033 8.307 2.954 0.6934 -0.2502 -1.5165 37398TIP3 H268769 7.972 8.169 2.945 0.5065 -0.2041 -0.9757 37399TIP3 OH268770 0.518 11.027 3.056 -0.0560 -0.2630 -0.0075 37399TIP3 H168771 0.507 10.932 3.064 0.5915 -0.4139 -0.7263 37399TIP3 H268772 0.562 11.052 3.137 -2.2269 -0.1983 1.2243 37400TIP3 OH268773 8.292 7.860 11.663 0.0069 0.1298 -0.4277 37400TIP3 H168774 8.261 7.771 11.679 0.5456 0.1833 1.0304 37400TIP3 H268775 8.222 7.917 11.695 0.2635 0.2289 -0.0293 37401TIP3 OH268776 11.598 4.084 3.648 0.2869 -0.1879 -0.4105 37401TIP3 H168777 11.592 4.012 3.711 -1.6140 0.4983 0.2425 37401TIP3 H268778 11.642 4.154 3.696 -0.4810 0.0725 -0.0728 37402TIP3 OH268779 8.446 7.155 2.696 -0.1543 0.2494 -0.1663 37402TIP3 H168780 8.394 7.129 2.772 0.0950 1.6617 0.5225 37402TIP3 H268781 8.536 7.161 2.729 -0.2355 2.1846 -0.1889 37403TIP3 OH268782 9.768 4.395 1.828 -0.5117 -0.6815 0.1915 37403TIP3 H168783 9.800 4.472 1.781 0.2097 -1.1349 -0.0814 37403TIP3 H268784 9.682 4.420 1.861 -0.2695 0.2476 0.1249 37404TIP3 OH268785 3.494 0.613 3.662 -0.1560 -0.0499 -0.2361 37404TIP3 H168786 3.455 0.692 3.700 -0.6282 -0.3635 -0.0675 37404TIP3 H268787 3.427 0.578 3.604 0.9328 0.9994 -2.2331 37405TIP3 OH268788 7.134 10.297 1.409 0.2875 0.3363 -0.3879 37405TIP3 H168789 7.190 10.326 1.481 -1.3310 -1.1538 1.6018 37405TIP3 H268790 7.182 10.226 1.367 0.3428 -0.2568 0.6548 37406TIP3 OH268791 7.273 1.141 3.882 0.0155 -0.5372 -0.0812 37406TIP3 H168792 7.299 1.081 3.952 0.2502 -2.0050 -1.3573 37406TIP3 H268793 7.326 1.219 3.895 2.1278 -1.8687 -0.2256 37407TIP3 OH268794 10.555 1.076 5.004 -0.2652 -0.2309 0.0906 37407TIP3 H168795 10.616 1.002 5.001 -0.0762 -0.0603 -1.6722 37407TIP3 H268796 10.586 1.135 4.936 -1.9777 0.1994 -0.3685 37408TIP3 OH268797 7.216 7.045 0.539 -0.3507 -0.0722 0.2786 37408TIP3 H168798 7.181 7.077 0.456 0.3468 0.8666 0.3222 37408TIP3 H268799 7.145 6.994 0.577 -1.4852 1.3257 0.1233 37409TIP3 OH268800 5.738 3.978 11.945 0.3016 0.4163 -0.3427 37409TIP3 H168801 5.691 4.061 11.953 -0.1814 0.0806 0.3789 37409TIP3 H268802 5.830 4.004 11.932 0.5254 1.0937 2.1300 37410TIP3 OH268803 5.585 0.883 3.556 -0.1443 0.1735 -0.0563 37410TIP3 H168804 5.612 0.851 3.470 0.9943 1.6807 -0.3018 37410TIP3 H268805 5.604 0.810 3.616 -0.7059 -0.7939 -1.0176 37411TIP3 OH268806 4.286 6.957 4.533 -0.1958 0.2883 0.2035 37411TIP3 H168807 4.302 6.879 4.586 -0.6880 1.0385 1.5055 37411TIP3 H268808 4.365 7.010 4.545 -1.5870 1.9354 2.9324 37412TIP3 OH268809 0.174 8.947 3.456 0.3694 0.3661 -0.3303 37412TIP3 H168810 0.183 9.005 3.531 -2.6437 2.7486 -1.6113 37412TIP3 H268811 0.099 8.891 3.478 -2.2924 2.8480 -2.3868 37413TIP3 OH268812 2.171 6.036 3.822 0.3190 -0.8925 -0.0513 37413TIP3 H168813 2.142 5.946 3.809 -0.1279 -0.9665 1.3099 37413TIP3 H268814 2.155 6.053 3.915 1.1910 0.3080 -0.1014 37414TIP3 OH268815 8.380 4.415 3.689 0.1951 -0.5637 0.0970 37414TIP3 H168816 8.430 4.387 3.612 -1.5941 -1.9446 -0.6282 37414TIP3 H268817 8.342 4.335 3.723 -0.5495 0.2892 1.3430 37415TIP3 OH268818 4.878 8.445 1.057 -0.6739 -0.3284 -0.6407 37415TIP3 H168819 4.804 8.468 1.001 -1.6308 1.7726 1.3067 37415TIP3 H268820 4.926 8.527 1.068 1.5154 -1.4777 -1.1842 37416TIP3 OH268821 3.222 6.002 1.245 -0.4674 -0.4333 -0.1657 37416TIP3 H168822 3.198 5.994 1.152 -0.4569 1.2386 -0.3418 37416TIP3 H268823 3.315 5.981 1.247 -0.2859 0.2800 -0.6757 37417TIP3 OH268824 8.397 5.600 11.790 -0.1570 -0.0269 0.0522 37417TIP3 H168825 8.444 5.644 11.861 -1.3133 -0.6834 1.2950 37417TIP3 H268826 8.448 5.521 11.773 0.4234 0.4029 -0.2409 37418TIP3 OH268827 4.605 3.844 5.218 0.1816 0.8690 0.3705 37418TIP3 H168828 4.659 3.834 5.296 0.2311 -2.4358 0.0712 37418TIP3 H268829 4.658 3.898 5.159 0.6481 2.4302 2.1136 37419TIP3 OH268830 3.284 2.168 12.897 0.1751 -0.1481 0.1951 37419TIP3 H168831 3.286 2.241 12.959 -1.3809 -0.3029 0.4885 37419TIP3 H268832 3.196 2.171 12.859 1.5693 0.9429 -3.3156 37420TIP3 OH268833 4.871 10.039 0.783 -0.5481 -0.0258 -0.2778 37420TIP3 H168834 4.842 10.128 0.803 2.4672 0.9785 0.2341 37420TIP3 H268835 4.903 10.005 0.867 1.8865 -0.0363 -1.1157 37421TIP3 OH268836 2.209 4.861 3.408 -0.0681 0.1661 0.0599 37421TIP3 H168837 2.270 4.829 3.474 0.7090 0.4278 -0.5130 37421TIP3 H268838 2.256 4.932 3.364 -0.4319 -0.2224 -0.9967 37422TIP3 OH268839 1.652 5.748 1.699 -0.4266 -0.2663 -0.4991 37422TIP3 H168840 1.685 5.659 1.687 -1.0718 -0.9581 2.1609 37422TIP3 H268841 1.561 5.744 1.670 0.3058 0.3576 -3.1284 37423TIP3 OH268842 6.834 9.329 3.674 -0.0816 -0.0789 -0.1219 37423TIP3 H168843 6.772 9.371 3.734 -1.8609 1.4373 -2.8238 37423TIP3 H268844 6.888 9.400 3.642 1.1160 -0.9295 -0.0482 37424TIP3 OH268845 3.348 3.625 5.633 -0.1734 -0.4023 -0.4702 37424TIP3 H168846 3.294 3.704 5.640 0.2828 -0.0346 -0.9936 37424TIP3 H268847 3.296 3.556 5.675 -0.0041 0.4486 1.2481 37425TIP3 OH268848 3.596 1.262 5.210 -0.1240 0.1522 -0.3735 37425TIP3 H168849 3.613 1.187 5.268 1.2097 1.2927 0.7751 37425TIP3 H268850 3.680 1.308 5.206 -0.4584 0.6804 -2.4431 37426TIP3 OH268851 9.846 2.370 1.162 -0.3300 0.2188 0.3889 37426TIP3 H168852 9.802 2.386 1.079 -1.9011 -0.1703 1.1073 37426TIP3 H268853 9.797 2.421 1.226 0.2829 -0.2051 1.2297 37427TIP3 OH268854 1.739 2.173 4.528 0.6325 -0.5515 -0.9668 37427TIP3 H168855 1.761 2.261 4.560 3.1818 -1.0007 -1.3305 37427TIP3 H268856 1.755 2.177 4.434 -0.4066 -1.1160 -1.1886 37428TIP3 OH268857 2.318 7.829 0.932 0.0975 0.4712 0.0471 37428TIP3 H168858 2.325 7.911 0.884 -0.6929 0.4328 -0.1507 37428TIP3 H268859 2.223 7.815 0.942 0.1686 -0.9932 -0.9468 37429TIP3 OH268860 9.366 8.938 1.138 -0.5502 -0.8013 -0.1832 37429TIP3 H168861 9.301 8.996 1.179 1.1702 1.5818 -0.6779 37429TIP3 H268862 9.371 8.863 1.198 -0.5193 1.0303 2.2564 37430TIP3 OH268863 0.643 9.766 12.683 0.5607 -0.7857 0.0523 37430TIP3 H168864 0.563 9.735 12.640 0.3291 1.1349 -1.0279 37430TIP3 H268865 0.713 9.746 12.621 0.5305 -0.0484 -0.2336 37431TIP3 OH268866 1.396 1.661 3.114 -0.0663 0.3459 0.4864 37431TIP3 H168867 1.485 1.688 3.137 1.4162 -1.7081 -2.1974 37431TIP3 H268868 1.359 1.736 3.068 0.2186 1.2251 1.6402 37432TIP3 OH268869 3.010 5.624 1.048 0.5236 0.2785 -0.3063 37432TIP3 H168870 2.954 5.701 1.033 -0.7137 -0.4626 0.2812 37432TIP3 H268871 3.033 5.630 1.141 -0.9345 -0.8693 0.1789 37433TIP3 OH268872 9.395 10.105 2.327 -0.6476 0.5633 0.2098 37433TIP3 H168873 9.318 10.048 2.319 -1.0002 0.8022 1.6110 37433TIP3 H268874 9.453 10.057 2.385 0.9372 -0.2728 -1.9425 37434TIP3 OH268875 5.216 11.580 0.243 -0.4162 0.5606 0.0670 37434TIP3 H168876 5.301 11.596 0.202 -0.1747 0.1940 0.4210 37434TIP3 H268877 5.171 11.665 0.238 -0.2238 0.6339 -0.5574 37435TIP3 OH268878 6.629 9.018 13.180 0.5143 0.6042 -0.5872 37435TIP3 H168879 6.623 8.932 13.221 -3.9245 1.4409 1.1162 37435TIP3 H268880 6.699 9.063 13.227 0.9909 -1.1557 0.4525 37436TIP3 OH268881 6.797 0.867 12.886 -0.5045 -0.0769 0.0111 37436TIP3 H168882 6.791 0.840 12.977 -0.4767 0.5218 0.1959 37436TIP3 H268883 6.796 0.785 12.836 2.5131 -0.6183 0.6806 37437TIP3 OH268884 9.112 3.129 1.177 -0.0462 0.1900 0.4790 37437TIP3 H168885 9.137 3.041 1.203 -1.3922 -0.9763 -1.8741 37437TIP3 H268886 9.165 3.148 1.099 -1.8860 0.1851 -0.8342 37438TIP3 OH268887 7.717 1.090 1.953 -0.6876 -0.4044 -0.0274 37438TIP3 H168888 7.631 1.054 1.931 -1.8068 1.9836 0.0945 37438TIP3 H268889 7.752 1.120 1.869 -1.2285 1.0763 0.2396 37439TIP3 OH268890 11.374 1.925 9.588 0.1420 1.1091 -0.1208 37439TIP3 H168891 11.414 1.839 9.582 0.5628 1.3961 -2.1172 37439TIP3 H268892 11.323 1.923 9.669 -2.9184 -2.3779 -1.8185 37440TIP3 OH268893 8.226 5.563 2.764 -0.3834 -0.2754 -0.1769 37440TIP3 H168894 8.268 5.531 2.844 -1.4044 -1.8971 -0.2440 37440TIP3 H268895 8.295 5.562 2.698 -0.1894 -1.6622 0.0219 37441TIP3 OH268896 4.936 10.422 2.209 0.6256 0.4932 -0.2060 37441TIP3 H168897 5.004 10.360 2.234 2.6318 1.7047 -2.2996 37441TIP3 H268898 4.981 10.506 2.202 -0.6909 1.0885 -3.0803 37442TIP3 OH268899 3.087 1.335 4.227 0.0136 0.0571 0.0562 37442TIP3 H168900 3.013 1.387 4.257 -0.7332 -0.6945 -0.4354 37442TIP3 H268901 3.143 1.327 4.305 0.2042 1.6368 0.1178 37443TIP3 OH268902 4.546 8.292 11.370 0.0580 0.3001 -0.1755 37443TIP3 H168903 4.603 8.366 11.351 0.4537 -0.2979 -1.4743 37443TIP3 H268904 4.511 8.310 11.457 1.8400 0.9163 0.4475 37444TIP3 OH268905 11.507 5.652 1.809 0.0301 -0.2781 -0.0909 37444TIP3 H168906 11.449 5.587 1.848 -0.3685 -0.7972 -1.4867 37444TIP3 H268907 11.573 5.670 1.876 -0.3649 -1.4721 0.6293 37445TIP3 OH268908 6.021 0.172 0.866 -0.0526 -0.6790 -0.0496 37445TIP3 H168909 5.932 0.141 0.848 -0.6666 -0.1860 1.8153 37445TIP3 H268910 6.067 0.166 0.783 -1.8216 -1.0058 -1.0423 37446TIP3 OH268911 6.718 10.976 3.365 -0.5023 -0.2237 -0.0033 37446TIP3 H168912 6.707 10.886 3.335 1.2172 -0.6493 0.5663 37446TIP3 H268913 6.687 10.976 3.455 2.6957 -1.1710 1.2362 37447TIP3 OH268914 2.878 9.986 3.087 0.2952 0.3382 -0.2499 37447TIP3 H168915 2.970 9.972 3.067 0.3391 0.5371 -0.1964 37447TIP3 H268916 2.863 10.079 3.066 0.7759 1.0462 2.2094 37448TIP3 OH268917 2.456 1.939 3.960 0.2099 -0.0710 -0.3627 37448TIP3 H168918 2.460 1.904 4.049 2.5455 0.0823 -0.3431 37448TIP3 H268919 2.384 2.002 3.963 -1.3022 -1.7638 0.7337 37449TIP3 OH268920 5.517 8.824 1.437 -0.3117 0.0182 -0.2843 37449TIP3 H168921 5.524 8.915 1.467 -0.6300 0.6226 -1.9764 37449TIP3 H268922 5.502 8.774 1.518 2.7723 1.0720 1.0879 37450TIP3 OH268923 6.887 4.632 3.081 0.0628 0.3399 -0.3641 37450TIP3 H168924 6.926 4.559 3.033 -1.3218 -1.2771 0.8318 37450TIP3 H268925 6.901 4.610 3.173 0.0639 1.8834 0.0416 37451TIP3 OH268926 9.904 1.440 1.702 -0.6208 0.6391 -0.3611 37451TIP3 H168927 9.969 1.502 1.734 1.2552 -1.0970 -0.5750 37451TIP3 H268928 9.820 1.474 1.732 0.6736 1.1576 3.0498 37452TIP3 OH268929 1.372 7.942 2.714 0.4659 0.0084 -0.0907 37452TIP3 H168930 1.360 7.957 2.808 0.3367 0.0977 -0.1210 37452TIP3 H268931 1.463 7.969 2.697 0.2751 0.6427 -0.1198 37453TIP3 OH268932 3.128 5.080 12.479 -0.2470 0.5381 0.1557 37453TIP3 H168933 3.099 5.166 12.448 -0.7801 0.2380 -0.1854 37453TIP3 H268934 3.047 5.029 12.486 0.0113 0.2126 0.8278 37454TIP3 OH268935 0.290 7.818 4.714 0.6095 -0.0275 -0.3884 37454TIP3 H168936 0.244 7.896 4.745 0.1888 -1.0531 1.6899 37454TIP3 H268937 0.236 7.786 4.641 1.0930 1.8856 -1.6518 37455TIP3 OH268938 4.047 0.474 11.625 -0.6240 0.2781 0.3183 37455TIP3 H168939 4.127 0.492 11.676 -0.1119 -0.6299 -0.1411 37455TIP3 H268940 3.977 0.513 11.677 0.1192 1.2056 0.6787 37456TIP3 OH268941 2.401 6.395 12.392 0.0342 0.0457 -0.3013 37456TIP3 H168942 2.403 6.423 12.483 -0.0397 1.3098 -0.6627 37456TIP3 H268943 2.493 6.390 12.366 0.0505 -0.1653 -0.2060 37457TIP3 OH268944 9.559 8.919 4.014 0.5355 -0.0704 -0.1409 37457TIP3 H168945 9.599 8.892 4.096 -1.2310 -0.9898 0.4644 37457TIP3 H268946 9.603 8.867 3.947 2.2387 0.9451 0.1435 37458TIP3 OH268947 0.703 1.086 2.287 -0.3297 0.4004 -0.8500 37458TIP3 H168948 0.769 1.137 2.239 0.7424 1.9810 2.0094 37458TIP3 H268949 0.651 1.152 2.333 -0.6500 -0.9830 0.8795 37459TIP3 OH268950 2.547 6.406 1.761 0.4010 -0.1093 0.6976 37459TIP3 H168951 2.476 6.398 1.698 -0.4256 -2.5541 1.8303 37459TIP3 H268952 2.510 6.461 1.831 2.0765 4.6743 -1.7054 37460TIP3 OH268953 0.699 7.171 2.963 0.4548 0.0419 -0.1428 37460TIP3 H168954 0.616 7.178 3.009 -0.9232 -0.7162 -2.3464 37460TIP3 H268955 0.724 7.079 2.974 1.0763 0.2879 0.5858 37461TIP3 OH268956 11.436 2.230 2.001 0.4268 -0.0055 -0.1385 37461TIP3 H168957 11.367 2.198 1.943 0.1929 0.1211 0.0661 37461TIP3 H268958 11.408 2.200 2.088 0.9985 -0.5776 -0.1471 37462TIP3 OH268959 4.546 3.797 0.504 0.6581 -0.2441 -0.3702 37462TIP3 H168960 4.573 3.793 0.596 -0.7671 -0.7676 0.0533 37462TIP3 H268961 4.626 3.816 0.456 1.7307 -1.5977 0.8178 37463TIP3 OH268962 2.398 0.701 0.180 -0.1340 0.3378 -0.6704 37463TIP3 H168963 2.399 0.613 0.219 -1.1889 0.2489 -0.8211 37463TIP3 H268964 2.374 0.686 0.089 2.9953 0.4648 -1.6411 37464TIP3 OH268965 1.622 2.578 12.220 -0.1016 -0.4196 -1.0072 37464TIP3 H168966 1.562 2.569 12.294 1.0856 -0.7797 -0.0500 37464TIP3 H268967 1.638 2.672 12.213 -1.3829 -0.2293 -1.8101 37465TIP3 OH268968 5.519 5.592 0.515 0.4286 0.0002 0.4994 37465TIP3 H168969 5.509 5.557 0.426 -0.0685 1.3064 0.0250 37465TIP3 H268970 5.470 5.530 0.570 -0.7768 0.1447 -0.3721 37466TIP3 OH268971 10.675 4.812 13.104 0.0204 0.0754 0.3022 37466TIP3 H168972 10.747 4.852 13.154 0.9652 0.2008 -1.0824 37466TIP3 H268973 10.615 4.885 13.086 0.6848 0.4592 -0.4219 37467TIP3 OH268974 9.949 1.719 3.534 -0.0437 -0.3898 0.5000 37467TIP3 H168975 9.967 1.813 3.536 1.1524 -0.5818 -0.0035 37467TIP3 H268976 9.854 1.712 3.538 -0.1274 0.8269 0.9864 37468TIP3 OH268977 0.642 10.517 3.095 -0.6702 -0.1144 -0.5864 37468TIP3 H168978 0.559 10.481 3.125 -0.3103 -1.0024 -0.6171 37468TIP3 H268979 0.619 10.601 3.055 -1.1582 1.1751 2.1996 37469TIP3 OH268980 6.763 2.749 4.852 0.3606 0.2260 0.1712 37469TIP3 H168981 6.781 2.703 4.934 1.5202 1.9803 0.9655 37469TIP3 H268982 6.679 2.793 4.867 0.4093 0.2757 0.2977 37470TIP3 OH268983 6.316 6.942 4.723 -0.1067 0.6125 -0.4808 37470TIP3 H168984 6.231 6.956 4.763 -0.0548 0.2107 -0.2277 37470TIP3 H268985 6.379 6.978 4.786 0.0493 -0.9696 0.3126 37471TIP3 OH268986 8.553 6.272 3.594 0.1685 -0.6610 0.3557 37471TIP3 H168987 8.585 6.359 3.570 -1.8297 -0.0357 -0.2411 37471TIP3 H268988 8.502 6.287 3.674 -0.3136 -1.2462 0.1652 37472TIP3 OH268989 2.977 0.763 1.735 -0.6525 -0.6461 0.1568 37472TIP3 H168990 3.054 0.812 1.763 -0.8518 -0.1055 -0.2245 37472TIP3 H268991 2.987 0.756 1.640 0.1924 -2.7503 0.3568 37473TIP3 OH268992 5.852 9.448 3.296 0.2515 0.6348 0.5047 37473TIP3 H168993 5.768 9.494 3.307 -0.6252 -0.8676 0.2836 37473TIP3 H268994 5.875 9.462 3.204 -2.1522 -2.7287 -0.7984 37474TIP3 OH268995 3.922 3.303 2.327 0.2487 -0.3831 -0.2471 37474TIP3 H168996 3.924 3.259 2.412 0.3220 1.2226 0.6093 37474TIP3 H268997 3.862 3.250 2.275 0.6845 -1.7561 0.5771 37475TIP3 OH268998 3.569 6.874 1.072 0.1031 0.2376 0.3633 37475TIP3 H168999 3.537 6.832 1.151 -1.8213 0.2406 -0.3511 37475TIP3 H269000 3.493 6.922 1.038 0.4000 -0.9082 -2.2151 37476TIP3 OH269001 1.591 10.843 1.153 -0.3471 0.1896 0.1816 37476TIP3 H169002 1.644 10.904 1.204 -0.5195 -1.9535 3.1969 37476TIP3 H269003 1.501 10.868 1.172 -0.4241 0.4820 -0.5518 37477TIP3 OH269004 5.781 3.583 2.121 -0.6889 0.2191 -0.4724 37477TIP3 H169005 5.818 3.600 2.208 -0.4189 3.0019 -1.0285 37477TIP3 H269006 5.780 3.488 2.113 1.2351 -0.0678 1.7289 37478TIP3 OH269007 3.617 4.714 0.635 0.4056 -0.3834 -0.5037 37478TIP3 H169008 3.701 4.675 0.660 -0.2670 -1.6138 -0.0681 37478TIP3 H269009 3.611 4.701 0.541 0.4964 -0.7146 -0.4644 37479TIP3 OH269010 4.238 3.407 4.173 0.4044 0.1498 0.1404 37479TIP3 H169011 4.266 3.451 4.094 0.9112 -0.8003 -0.2309 37479TIP3 H269012 4.319 3.389 4.221 0.2356 -0.5486 0.1795 37480TIP3 OH269013 3.804 3.605 1.079 -0.3812 -0.1298 -0.0364 37480TIP3 H169014 3.724 3.635 1.037 0.1004 -0.2765 -1.0879 37480TIP3 H269015 3.774 3.553 1.153 -1.2962 -0.9625 -0.9535 37481TIP3 OH269016 3.099 4.604 3.674 0.3441 0.5059 0.3015 37481TIP3 H169017 3.059 4.688 3.698 -0.2789 0.6070 -0.9738 37481TIP3 H269018 3.180 4.600 3.724 0.1695 1.6762 0.7076 37482TIP3 OH269019 7.090 5.775 2.543 0.2027 0.0889 -0.1355 37482TIP3 H169020 7.077 5.791 2.450 -1.0254 -0.1490 -0.0288 37482TIP3 H269021 7.006 5.799 2.583 -0.6662 -3.3311 0.4300 37483TIP3 OH269022 0.858 8.693 1.734 -0.2590 0.3636 -0.4012 37483TIP3 H169023 0.884 8.749 1.807 1.0461 -1.7505 0.8711 37483TIP3 H269024 0.941 8.661 1.697 -0.9109 0.7497 -2.3335 37484TIP3 OH269025 3.281 8.290 2.488 -0.4501 0.5886 0.0614 37484TIP3 H169026 3.243 8.374 2.463 1.3786 1.7290 0.8785 37484TIP3 H269027 3.259 8.280 2.580 -6.2343 -3.0862 -1.1500 37485TIP3 OH269028 2.580 2.883 2.883 0.1078 0.2334 -0.4032 37485TIP3 H169029 2.582 2.840 2.968 -0.7026 -0.9628 -0.9575 37485TIP3 H269030 2.649 2.839 2.832 -1.0030 -0.7624 -1.1068 37486TIP3 OH269031 11.457 2.169 1.169 0.3503 -0.2607 0.2374 37486TIP3 H169032 11.546 2.184 1.201 0.2224 -0.0793 0.5184 37486TIP3 H269033 11.461 2.190 1.075 1.2744 -3.0244 -0.4220 37487TIP3 OH269034 8.844 4.130 12.939 0.3517 -0.9185 -0.4379 37487TIP3 H169035 8.881 4.133 13.027 -0.5941 -2.4286 0.0614 37487TIP3 H269036 8.895 4.193 12.889 0.6657 0.2572 1.2772 37488TIP3 OH269037 7.054 2.509 0.064 0.6338 -0.0242 0.4015 37488TIP3 H169038 7.144 2.529 0.091 0.4945 -0.0927 0.9317 37488TIP3 H269039 7.013 2.474 0.143 0.1243 0.0645 0.1790 37489TIP3 OH269040 10.801 9.796 1.872 -0.1956 0.2540 -0.5236 37489TIP3 H169041 10.857 9.829 1.802 -0.2036 -1.3168 -1.3188 37489TIP3 H269042 10.860 9.789 1.947 0.1819 0.5504 -0.7857 37490TIP3 OH269043 3.292 7.966 2.101 0.5353 -0.0234 0.1379 37490TIP3 H169044 3.222 7.963 2.036 2.1265 1.0822 -1.7384 37490TIP3 H269045 3.248 7.948 2.184 -1.9404 0.4778 -0.9653 37491TIP3 OH269046 3.585 8.356 2.415 -0.0106 0.2138 -0.0702 37491TIP3 H169047 3.497 8.322 2.396 0.8302 -0.6560 -2.7592 37491TIP3 H269048 3.606 8.320 2.501 -2.6218 1.2513 1.1238 37492TIP3 OH269049 1.506 3.939 4.144 -1.0861 -0.8235 0.9057 37492TIP3 H169050 1.448 3.922 4.070 1.0667 -0.8129 -0.8855 37492TIP3 H269051 1.593 3.945 4.105 0.1903 -1.1651 3.5136 37493TIP3 OH269052 2.122 3.787 1.388 0.2984 0.4274 -0.4415 37493TIP3 H169053 2.039 3.762 1.347 0.9971 -0.1255 -1.5516 37493TIP3 H269054 2.106 3.775 1.482 -0.2499 -1.7454 -0.7467 37494TIP3 OH269055 5.027 7.922 0.495 0.5753 -0.0209 -0.6263 37494TIP3 H169056 5.102 7.890 0.545 -0.4761 -1.6315 0.0392 37494TIP3 H269057 4.975 7.843 0.478 -1.5389 1.1535 -0.0282 37495TIP3 OH269058 0.958 3.174 12.271 -0.5840 0.9744 -0.4011 37495TIP3 H169059 0.975 3.238 12.203 -0.8428 0.3173 -1.1024 37495TIP3 H269060 1.031 3.112 12.265 -1.0804 0.4022 -0.7156 37496TIP3 OH269061 11.345 7.318 2.448 -0.2159 0.3118 0.1174 37496TIP3 H169062 11.398 7.334 2.370 0.8314 1.4677 1.0340 37496TIP3 H269063 11.305 7.403 2.468 -0.4470 0.0369 0.8541 37497TIP3 OH269064 3.853 1.348 2.575 0.1906 0.2094 0.6323 37497TIP3 H169065 3.798 1.307 2.641 -0.3454 -1.5423 -0.7967 37497TIP3 H269066 3.817 1.316 2.492 0.6321 2.5570 -0.5306 37498TIP3 OH269067 7.424 3.568 3.434 0.3654 0.2962 -0.0794 37498TIP3 H169068 7.465 3.648 3.468 1.3668 -0.1975 -0.0775 37498TIP3 H269069 7.388 3.593 3.349 -1.5362 1.3727 0.9630 37499TIP3 OH269070 1.927 9.565 2.064 -0.0774 0.2344 -0.4434 37499TIP3 H169071 1.937 9.630 2.134 1.0923 -0.0259 -0.3415 37499TIP3 H269072 1.839 9.578 2.031 -0.0696 1.4734 -0.0187 37500TIP3 OH269073 9.518 8.222 1.026 -0.0840 -0.7254 -0.5008 37500TIP3 H169074 9.529 8.270 1.108 -0.2616 0.5496 -1.1915 37500TIP3 H269075 9.426 8.194 1.026 -0.1274 -0.5815 -0.3405 37501TIP3 OH269076 2.449 4.070 2.685 -0.3379 -0.2139 -0.4637 37501TIP3 H169077 2.517 4.105 2.742 1.0046 0.5380 -2.4074 37501TIP3 H269078 2.435 3.980 2.715 0.8213 -0.0678 0.5743 37502TIP3 OH269079 5.894 9.223 0.077 0.4457 0.3719 -0.3407 37502TIP3 H169080 5.974 9.191 0.117 1.9621 -0.3686 -3.6092 37502TIP3 H269081 5.837 9.244 0.151 2.9391 -0.7845 2.1052 37503TIP3 OH269082 10.573 4.614 1.304 -0.0266 -0.1611 0.0480 37503TIP3 H169083 10.654 4.645 1.265 0.3061 -0.6157 0.3716 37503TIP3 H269084 10.598 4.584 1.392 -0.5935 -0.0257 0.2615 37504TIP3 OH269085 11.466 2.882 5.240 0.1054 0.0996 -0.2777 37504TIP3 H169086 11.497 2.970 5.218 -2.1250 0.1002 -4.7392 37504TIP3 H269087 11.373 2.893 5.259 0.1522 -1.1272 0.8105 37505TIP3 OH269088 10.632 0.389 3.620 0.0469 -0.7428 -0.5135 37505TIP3 H169089 10.652 0.480 3.645 -1.6196 -0.0416 -1.5162 37505TIP3 H269090 10.711 0.340 3.642 0.4141 0.6426 1.5726 37506TIP3 OH269091 7.223 10.183 3.521 -0.2296 0.1363 0.1804 37506TIP3 H169092 7.218 10.193 3.616 -0.7637 0.5612 0.1128 37506TIP3 H269093 7.317 10.183 3.502 -0.1115 1.8081 0.5461 37507TIP3 OH269094 3.687 4.620 4.282 0.5679 0.1163 0.1481 37507TIP3 H169095 3.665 4.635 4.374 -0.4810 0.2616 -0.1192 37507TIP3 H269096 3.702 4.525 4.276 1.1023 0.1694 0.5543 37508TIP3 OH269097 2.129 0.573 1.065 -0.0887 0.2039 -0.2736 37508TIP3 H169098 2.138 0.479 1.049 -1.2109 -0.2976 1.6541 37508TIP3 H269099 2.039 0.593 1.040 0.2375 0.8663 -0.9694 37509TIP3 OH269100 11.181 3.326 3.081 0.2638 0.4549 -0.1793 37509TIP3 H169101 11.129 3.385 3.135 -1.6406 -0.4019 -0.9885 37509TIP3 H269102 11.198 3.376 3.001 -0.7480 0.1850 -0.5773 37510TIP3 OH269103 6.469 3.776 3.300 0.8626 0.0535 0.0997 37510TIP3 H169104 6.378 3.777 3.273 0.5343 -0.2843 1.1291 37510TIP3 H269105 6.504 3.693 3.268 0.1755 -0.8587 1.5871 37511TIP3 OH269106 2.503 3.628 4.397 0.3652 -0.0149 0.1843 37511TIP3 H169107 2.527 3.634 4.489 0.5965 0.5884 0.0850 37511TIP3 H269108 2.409 3.647 4.395 0.4955 0.6423 0.2173 37512TIP3 OH269109 10.152 10.193 1.796 -0.1671 0.6236 -0.5216 37512TIP3 H169110 10.090 10.130 1.759 -1.4839 1.6327 -0.1091 37512TIP3 H269111 10.239 10.158 1.772 -0.8513 -1.1175 -0.6416 37513TIP3 OH269112 0.652 0.639 2.310 0.2835 0.7746 -0.3716 37513TIP3 H169113 0.630 0.571 2.247 -0.7653 0.4433 0.3267 37513TIP3 H269114 0.610 0.612 2.391 0.5816 1.8160 0.1569 37514TIP3 OH269115 8.503 5.271 11.077 -0.1971 0.0351 0.0497 37514TIP3 H169116 8.561 5.314 11.015 1.8495 1.1605 2.5416 37514TIP3 H269117 8.550 5.192 11.103 -2.1538 -1.7750 -1.5626 37515TIP3 OH269118 10.593 1.991 1.198 -0.0061 -0.1515 -0.1804 37515TIP3 H169119 10.614 2.082 1.179 2.8730 -0.6711 0.0921 37515TIP3 H269120 10.530 1.966 1.130 -1.7075 2.2645 0.3581 37516TIP3 OH269121 2.679 0.974 3.471 -0.6344 -0.6421 0.3712 37516TIP3 H169122 2.702 0.983 3.378 -1.4427 -1.4181 0.0787 37516TIP3 H269123 2.762 0.957 3.515 -0.3745 -1.4477 -0.3873 37517TIP3 OH269124 9.186 3.397 3.321 -1.0130 -0.4834 0.1276 37517TIP3 H169125 9.197 3.357 3.407 -1.2476 0.3177 0.5428 37517TIP3 H269126 9.177 3.323 3.261 -0.5831 -1.0514 0.7542 37518TIP3 OH269127 1.867 2.572 11.011 0.0714 -0.5003 0.9217 37518TIP3 H169128 1.779 2.583 11.046 -0.3782 -0.7260 -0.1174 37518TIP3 H269129 1.901 2.495 11.056 -1.0913 -1.7485 -0.2640 37519TIP3 OH269130 6.486 4.478 1.530 0.5744 -0.2048 -0.0765 37519TIP3 H169131 6.527 4.517 1.607 1.9163 -2.1698 0.2968 37519TIP3 H269132 6.537 4.510 1.456 0.7905 -0.1477 0.0950 37520TIP3 OH269133 4.842 0.137 2.654 0.6643 -0.9892 -0.2887 37520TIP3 H169134 4.790 0.057 2.654 0.7240 -1.0296 0.1254 37520TIP3 H269135 4.862 0.153 2.747 -1.5895 0.9554 -0.0253 37521TIP3 OH269136 4.638 11.019 13.315 0.5815 0.1628 0.3354 37521TIP3 H169137 4.733 11.012 13.328 0.6254 -0.1713 -0.1284 37521TIP3 H269138 4.629 11.039 13.222 0.2194 0.8507 0.5138 37522TIP3 OH269139 8.437 9.567 12.598 -0.7081 -0.2937 0.1718 37522TIP3 H169140 8.487 9.542 12.676 2.6753 3.5039 -0.4281 37522TIP3 H269141 8.481 9.520 12.527 -1.7087 -1.2540 0.1642 37523TIP3 OH269142 6.169 2.118 5.316 0.3712 0.2981 0.2315 37523TIP3 H169143 6.123 2.044 5.277 0.2626 1.1976 -1.4072 37523TIP3 H269144 6.100 2.175 5.349 0.4637 -0.5234 1.9532 37524TIP3 OH269145 4.784 7.641 3.653 -0.7717 -0.6866 0.0273 37524TIP3 H169146 4.731 7.635 3.732 0.9195 1.6525 1.4757 37524TIP3 H269147 4.875 7.644 3.684 0.0726 -1.5245 -2.1330 37525TIP3 OH269148 0.418 5.048 1.619 0.2337 -0.3722 0.3396 37525TIP3 H169149 0.341 5.064 1.564 0.0522 0.1858 0.7431 37525TIP3 H269150 0.382 5.007 1.697 0.6644 -2.5926 -0.5736 37526TIP3 OH269151 2.763 2.793 2.301 -0.1046 -0.0953 0.6559 37526TIP3 H169152 2.828 2.786 2.371 0.7353 -0.2319 -0.1255 37526TIP3 H269153 2.790 2.870 2.251 -1.3211 0.6432 1.0868 37527TIP3 OH269154 9.435 6.661 1.733 0.3282 0.4507 0.4956 37527TIP3 H169155 9.465 6.619 1.653 1.7257 0.5287 0.9468 37527TIP3 H269156 9.457 6.753 1.722 -1.1167 0.7972 0.2493 37528TIP3 OH269157 5.928 9.808 4.054 -0.4472 0.4529 -0.9831 37528TIP3 H169158 5.842 9.768 4.064 -0.4635 0.6756 -0.0884 37528TIP3 H269159 5.972 9.756 3.987 -0.8057 -0.4722 -0.5075 37529TIP3 OH269160 2.341 5.766 5.111 0.4977 -0.2788 -0.7984 37529TIP3 H169161 2.419 5.746 5.164 1.0307 0.2044 -1.3929 37529TIP3 H269162 2.365 5.739 5.022 0.2703 0.5849 -1.1280 37530TIP3 OH269163 0.213 0.832 3.638 0.1237 0.5596 0.2959 37530TIP3 H169164 0.227 0.925 3.620 -0.1919 0.7046 0.7840 37530TIP3 H269165 0.119 0.819 3.625 -0.4924 1.0733 3.4988 37531TIP3 OH269166 5.084 8.727 3.040 0.1444 0.4205 0.0158 37531TIP3 H169167 5.041 8.661 3.094 -1.6614 0.8896 -0.7562 37531TIP3 H269168 5.178 8.710 3.051 -0.2234 -2.6525 -0.5902 37532TIP3 OH269169 1.325 4.765 11.830 -0.3317 0.0274 -0.0753 37532TIP3 H169170 1.305 4.859 11.819 2.4811 0.7601 0.4286 37532TIP3 H269171 1.302 4.726 11.745 -1.6128 1.1134 -0.2733 37533TIP3 OH269172 2.112 1.705 3.749 0.0499 -0.7364 0.0837 37533TIP3 H169173 2.139 1.731 3.661 0.5701 -1.0859 0.1378 37533TIP3 H269174 2.090 1.612 3.741 5.4129 -2.4656 1.3906 37534TIP3 OH269175 2.163 1.097 2.229 0.2799 0.2326 -0.3157 37534TIP3 H169176 2.228 1.156 2.193 0.4036 -0.1619 -0.7484 37534TIP3 H269177 2.176 1.102 2.324 1.5940 -0.5627 -0.4271 37535TIP3 OH269178 6.858 0.759 0.425 -0.1473 0.2040 0.0705 37535TIP3 H169179 6.850 0.726 0.335 1.2403 3.0941 -1.2347 37535TIP3 H269180 6.938 0.718 0.458 0.5945 0.8289 -0.8813 37536TIP3 OH269181 6.708 2.392 12.721 -0.3869 0.2777 0.0528 37536TIP3 H169182 6.658 2.346 12.789 -2.1049 0.6068 -0.9497 37536TIP3 H269183 6.727 2.324 12.656 1.7931 -0.1823 1.0706 37537TIP3 OH269184 6.333 2.432 0.642 -0.0440 -0.6516 0.1934 37537TIP3 H169185 6.422 2.403 0.661 1.0386 1.2901 -1.5717 37537TIP3 H269186 6.298 2.365 0.583 1.2704 -0.0621 -1.3129 37538TIP3 OH269187 2.302 1.774 2.681 0.1244 -0.6555 0.4609 37538TIP3 H169188 2.362 1.743 2.613 -3.0456 -1.7447 -2.1143 37538TIP3 H269189 2.256 1.695 2.709 -0.9571 0.2845 1.4347 37539TIP3 OH269190 4.597 5.782 4.879 0.2256 -0.0901 -0.2831 37539TIP3 H169191 4.558 5.741 4.957 3.3488 -0.6157 1.1898 37539TIP3 H269192 4.604 5.874 4.902 2.4678 -0.4523 0.8304 37540TIP3 OH269193 6.217 1.179 2.563 0.5209 0.3027 0.1816 37540TIP3 H169194 6.135 1.140 2.534 0.1143 -0.6494 2.3612 37540TIP3 H269195 6.276 1.104 2.576 0.9959 0.7637 0.7664 37541TIP3 OH269196 3.074 2.834 4.384 -0.8610 -0.0501 0.3547 37541TIP3 H169197 3.064 2.794 4.471 2.8519 0.6298 1.2542 37541TIP3 H269198 3.121 2.916 4.400 0.4918 -0.1883 -2.3115 37542TIP3 OH269199 4.756 9.298 3.766 -0.8319 -0.3235 -0.0713 37542TIP3 H169200 4.832 9.356 3.761 -1.1423 0.0608 -0.4813 37542TIP3 H269201 4.729 9.303 3.858 -0.6377 -0.0974 -0.0245 37543TIP3 OH269202 4.206 8.802 4.155 0.2784 -0.4139 0.3345 37543TIP3 H169203 4.244 8.833 4.072 -0.6303 1.5832 0.5880 37543TIP3 H269204 4.239 8.863 4.221 -0.1867 -1.0802 1.2036 37544TIP3 OH269205 3.417 5.511 0.809 -0.1814 -0.5464 -0.7353 37544TIP3 H169206 3.501 5.547 0.782 -0.0115 -0.7481 -0.4762 37544TIP3 H269207 3.439 5.431 0.856 -0.5507 -0.9878 -1.2915 37545TIP3 OH269208 0.441 3.542 4.986 -0.0429 0.4071 -0.5416 37545TIP3 H169209 0.483 3.619 4.947 1.3765 0.3182 0.7031 37545TIP3 H269210 0.492 3.525 5.066 -0.7559 -1.4107 -0.4283 37546TIP3 OH269211 7.852 9.868 0.562 -0.1420 -0.2208 -0.5241 37546TIP3 H169212 7.799 9.826 0.494 0.7872 1.1867 -2.1926 37546TIP3 H269213 7.912 9.926 0.515 0.9017 0.4551 1.4726 37547TIP3 OH269214 11.362 6.704 0.207 -0.3314 0.7682 -0.4107 37547TIP3 H169215 11.338 6.615 0.232 -0.0967 1.0710 0.9832 37547TIP3 H269216 11.379 6.698 0.113 0.0790 -0.7517 -0.2765 37548TIP3 OH269217 1.605 2.638 2.358 0.4327 -0.8684 -0.1739 37548TIP3 H169218 1.590 2.551 2.321 2.1135 -0.8869 -0.8665 37548TIP3 H269219 1.555 2.697 2.301 -2.6661 -1.4935 1.6266 37549TIP3 OH269220 4.635 1.632 4.819 -0.4687 -0.0375 0.4109 37549TIP3 H169221 4.547 1.634 4.781 -0.7193 -0.0455 0.9776 37549TIP3 H269222 4.650 1.540 4.839 -0.2379 -0.0666 0.1108 37550TIP3 OH269223 0.978 7.126 2.383 0.0914 -0.3097 1.1502 37550TIP3 H169224 0.939 7.212 2.396 -0.5474 -0.3487 -0.3347 37550TIP3 H269225 1.071 7.139 2.400 -0.1102 0.4817 1.7006 37551TIP3 OH269226 11.405 9.964 10.614 -0.4182 0.4151 0.6181 37551TIP3 H169227 11.471 10.034 10.613 0.7666 -0.6627 0.4131 37551TIP3 H269228 11.322 10.009 10.600 0.3639 1.7313 0.0098 37552TIP3 OH269229 1.499 6.732 4.769 0.5533 0.4924 0.3939 37552TIP3 H169230 1.486 6.826 4.786 1.1487 0.1615 3.2899 37552TIP3 H269231 1.585 6.713 4.807 -0.7505 -1.7052 2.5330 37553TIP3 OH269232 0.875 3.686 11.973 -0.4315 0.0507 0.2499 37553TIP3 H169233 0.852 3.753 11.909 0.1605 0.2509 0.2444 37553TIP3 H269234 0.932 3.625 11.925 -0.1864 0.0675 0.5142 37554TIP3 OH269235 3.843 0.495 0.687 0.0763 0.0262 0.6137 37554TIP3 H169236 3.848 0.579 0.733 1.3971 0.4631 -0.2538 37554TIP3 H269237 3.914 0.499 0.623 -0.9903 -1.0111 -0.6965 37555TIP3 OH269238 11.420 0.177 13.096 0.3158 0.1998 -0.5299 37555TIP3 H169239 11.496 0.197 13.041 0.0253 -0.2116 -1.0901 37555TIP3 H269240 11.428 0.237 13.170 -0.6846 2.7068 -2.3038 37556TIP3 OH269241 11.120 9.891 12.228 -0.0807 -0.5041 -0.1696 37556TIP3 H169242 11.079 9.975 12.245 -0.3571 -0.4544 -1.0144 37556TIP3 H269243 11.209 9.913 12.202 -0.1161 -0.4776 -0.2709 37557TIP3 OH269244 2.863 6.560 4.135 0.4036 0.7668 -0.1109 37557TIP3 H169245 2.885 6.517 4.051 -0.5923 -1.3868 0.6498 37557TIP3 H269246 2.801 6.629 4.111 -1.2707 -0.9596 -1.0334 37558TIP3 OH269247 7.403 0.122 2.125 -1.2662 0.3731 -0.1458 37558TIP3 H169248 7.347 0.050 2.152 0.6425 -0.7960 0.9251 37558TIP3 H269249 7.430 0.163 2.208 -0.4505 0.8122 -0.6166 37559TIP3 OH269250 2.542 4.960 3.726 0.4043 -0.0837 0.4452 37559TIP3 H169251 2.447 4.956 3.739 0.5198 -0.0598 1.3636 37559TIP3 H269252 2.566 5.050 3.751 0.6801 -0.1171 0.3058 37560TIP3 OH269253 10.866 8.287 0.573 -0.0102 -0.6613 0.0074 37560TIP3 H169254 10.809 8.317 0.644 0.8437 -0.0394 0.4510 37560TIP3 H269255 10.812 8.226 0.523 -0.5745 -1.2673 1.3110 37561TIP3 OH269256 7.886 5.340 1.845 -0.5998 0.0612 0.1858 37561TIP3 H169257 7.841 5.414 1.805 -0.5313 0.0177 0.0260 37561TIP3 H269258 7.871 5.350 1.938 -1.0166 -0.0075 0.1242 37562TIP3 OH269259 11.544 4.079 1.891 0.1644 0.3201 -0.0303 37562TIP3 H169260 11.481 4.105 1.824 -0.9150 -0.6906 0.5564 37562TIP3 H269261 11.619 4.137 1.876 -1.1039 1.9756 -0.3791 37563TIP3 OH269262 5.320 7.330 0.338 0.4009 0.5119 -0.2159 37563TIP3 H169263 5.238 7.345 0.291 -0.1349 3.1099 1.3920 37563TIP3 H269264 5.388 7.339 0.271 -0.5191 0.0850 -1.2327 37564TIP3 OH269265 0.219 0.713 0.773 0.4972 0.5193 -0.5114 37564TIP3 H169266 0.154 0.654 0.734 1.3275 -0.2757 -0.7196 37564TIP3 H269267 0.299 0.661 0.777 1.3518 1.7424 -1.0222 37565TIP3 OH269268 2.900 3.934 4.784 0.0715 -0.1461 -0.2262 37565TIP3 H169269 2.842 3.858 4.794 0.2901 -0.2589 0.2140 37565TIP3 H269270 2.937 3.947 4.871 1.6707 -0.8431 -0.7680 37566TIP3 OH269271 3.320 6.242 0.518 -0.1865 -0.2089 0.0798 37566TIP3 H169272 3.412 6.268 0.517 -0.2999 0.2399 0.7615 37566TIP3 H269273 3.271 6.324 0.519 -0.5489 -0.4071 1.8602 37567TIP3 OH269274 11.172 3.953 10.847 -0.0635 0.5309 0.1822 37567TIP3 H169275 11.083 3.970 10.817 0.9804 4.9408 -1.1556 37567TIP3 H269276 11.202 4.036 10.884 3.5961 -0.6385 0.3110 37568TIP3 OH269277 9.378 0.310 4.807 0.1136 0.4314 0.4058 37568TIP3 H169278 9.462 0.341 4.840 0.9884 0.1394 -1.4394 37568TIP3 H269279 9.333 0.390 4.778 1.2569 0.3466 -1.8467 37569TIP3 OH269280 11.566 9.970 2.370 0.2701 -0.3366 -0.2345 37569TIP3 H169281 11.590 9.878 2.380 -2.6122 -1.3245 -1.3738 37569TIP3 H269282 11.491 9.982 2.429 0.7939 1.4139 0.1436 37570TIP3 OH269283 2.985 3.164 0.875 -0.1000 -0.3250 -0.3048 37570TIP3 H169284 2.896 3.145 0.845 0.5043 -1.0108 -1.7551 37570TIP3 H269285 3.033 3.187 0.795 0.8445 0.8472 0.5595 37571TIP3 OH269286 4.900 8.784 0.853 0.0145 0.3386 0.0252 37571TIP3 H169287 4.984 8.780 0.899 -0.2266 -0.2066 0.4434 37571TIP3 H269288 4.916 8.741 0.769 0.9250 2.9129 -1.2220 37572TIP3 OH269289 3.651 1.642 2.836 -0.5372 0.2661 0.6168 37572TIP3 H169290 3.704 1.721 2.823 1.6382 -1.4192 -2.2311 37572TIP3 H269291 3.616 1.623 2.749 1.8424 -3.5808 0.2449 37573TIP3 OH269292 3.662 5.116 1.302 -0.1788 -0.0221 -0.3714 37573TIP3 H169293 3.704 5.087 1.383 -0.3232 -0.3829 -0.4227 37573TIP3 H269294 3.732 5.157 1.252 -0.5677 2.4730 0.9650 37574TIP3 OH269295 4.269 4.449 4.318 -0.4653 -0.3437 -0.6719 37574TIP3 H169296 4.272 4.517 4.251 -0.5977 -0.3582 -0.6937 37574TIP3 H269297 4.295 4.493 4.398 -1.0192 -0.1528 -0.5942 37575TIP3 OH269298 10.929 9.220 12.816 -0.2315 -0.1450 -0.5479 37575TIP3 H169299 10.909 9.203 12.725 -0.5335 -1.9106 -0.1881 37575TIP3 H269300 11.021 9.244 12.816 1.0654 -4.2906 -0.9816 37576TIP3 OH269301 1.546 2.825 5.383 0.5643 0.3834 -0.3969 37576TIP3 H169302 1.612 2.892 5.403 0.1051 0.6897 0.0910 37576TIP3 H269303 1.597 2.744 5.375 1.0961 0.7510 -0.7894 37577TIP3 OH269304 1.888 9.847 5.177 0.1393 -0.1724 0.5500 37577TIP3 H169305 1.979 9.816 5.177 -0.3584 -1.9238 2.7914 37577TIP3 H269306 1.873 9.875 5.267 -1.8646 -0.9837 0.5189 37578TIP3 OH269307 7.500 0.701 0.188 -0.1373 0.5017 0.2582 37578TIP3 H169308 7.527 0.729 0.101 0.8104 1.3650 0.7980 37578TIP3 H269309 7.580 0.667 0.229 -0.0016 2.1523 1.5279 37579TIP3 OH269310 2.198 10.642 13.491 0.0327 -0.6778 0.0219 37579TIP3 H169311 2.127 10.706 13.501 2.0002 1.5182 0.7943 37579TIP3 H269312 2.236 10.662 13.406 1.5926 0.2150 0.9013 37580TIP3 OH269313 2.247 5.658 4.344 0.5159 0.8985 -0.6979 37580TIP3 H169314 2.178 5.594 4.328 -0.8504 1.9816 0.6181 37580TIP3 H269315 2.319 5.630 4.288 -0.5812 -0.9075 -1.2756 37581TIP3 OH269316 5.127 1.547 4.317 0.1777 0.7512 0.0426 37581TIP3 H169317 5.045 1.594 4.328 0.2899 0.6937 1.3109 37581TIP3 H269318 5.116 1.467 4.369 0.6369 0.2095 -0.6646 37582TIP3 OH269319 4.542 11.022 0.912 0.0253 -0.5107 -0.3271 37582TIP3 H169320 4.581 11.056 0.993 -0.4140 -1.4476 0.2931 37582TIP3 H269321 4.552 11.094 0.849 0.5360 0.1678 0.5027 37583TIP3 OH269322 10.405 2.704 12.652 -0.4099 -0.1220 -0.4167 37583TIP3 H169323 10.368 2.639 12.594 -1.8786 -0.4940 0.8723 37583TIP3 H269324 10.465 2.655 12.709 0.6304 0.1560 -1.2352 37584TIP3 OH269325 5.838 0.144 2.759 -0.0222 0.3005 0.6801 37584TIP3 H169326 5.787 0.066 2.737 1.2503 -0.2056 -0.6597 37584TIP3 H269327 5.787 0.188 2.827 -1.1517 -1.2895 0.9130 37585TIP3 OH269328 2.937 1.608 13.300 0.2777 0.0976 -0.2389 37585TIP3 H169329 3.003 1.573 13.360 0.4101 -0.7702 -0.8775 37585TIP3 H269330 2.853 1.586 13.341 0.3010 2.8596 1.5491 37586TIP3 OH269331 4.897 2.005 10.091 -0.4203 0.1679 -0.5210 37586TIP3 H169332 4.916 2.031 10.001 -0.5889 0.0467 -0.5937 37586TIP3 H269333 4.921 2.080 10.145 1.1244 -0.3013 -0.5145 37587TIP3 OH269334 1.147 7.141 1.181 -0.2440 -0.5220 0.1913 37587TIP3 H169335 1.088 7.155 1.255 -1.8982 0.0399 -1.1832 37587TIP3 H269336 1.161 7.228 1.145 0.6171 -0.7791 -0.1189 37588TIP3 OH269337 7.540 11.123 2.999 0.7334 0.2106 0.1199 37588TIP3 H169338 7.548 11.205 2.951 0.7473 0.4106 0.4594 37588TIP3 H269339 7.618 11.073 2.975 1.4067 0.8447 0.9473 37589TIP3 OH269340 4.638 4.615 0.937 0.2133 -0.2555 0.1539 37589TIP3 H169341 4.631 4.525 0.905 0.1257 -0.2547 0.1714 37589TIP3 H269342 4.662 4.605 1.030 1.0894 -0.2513 -0.0677 37590TIP3 OH269343 5.660 3.036 1.228 -0.1814 -0.1769 -0.1148 37590TIP3 H169344 5.699 3.025 1.314 -0.0881 -1.9572 -0.3402 37590TIP3 H269345 5.647 3.130 1.218 0.7882 0.1318 1.3971 37591TIP3 OH269346 4.321 10.810 3.607 -0.1536 -0.6584 -0.0946 37591TIP3 H169347 4.373 10.746 3.655 1.4678 1.3203 0.9900 37591TIP3 H269348 4.386 10.864 3.561 -1.1473 1.8586 1.2118 37592TIP3 OH269349 8.366 2.180 1.470 -0.0158 0.3664 0.1277 37592TIP3 H169350 8.372 2.146 1.381 -1.0760 0.6558 -0.0715 37592TIP3 H269351 8.301 2.125 1.513 -1.0567 1.5070 0.0836 37593TIP3 OH269352 6.141 1.856 3.710 0.1412 0.0622 0.1315 37593TIP3 H169353 6.119 1.783 3.652 -3.1296 0.9231 0.0341 37593TIP3 H269354 6.113 1.827 3.797 2.7136 -0.2852 0.9171 37594TIP3 OH269355 1.231 2.011 3.336 -0.0272 -0.4355 -0.2881 37594TIP3 H169356 1.161 1.947 3.327 -0.8184 0.3985 -0.2006 37594TIP3 H269357 1.225 2.065 3.258 0.9875 -0.7916 -0.6263 37595TIP3 OH269358 7.449 6.790 4.904 -0.5481 -0.3071 -0.5720 37595TIP3 H169359 7.510 6.786 4.977 -1.2216 0.1127 0.0390 37595TIP3 H269360 7.380 6.850 4.934 -1.3208 -0.8597 -1.1833 37596TIP3 OH269361 8.042 8.639 10.293 -0.7590 -0.7138 -0.3320 37596TIP3 H169362 7.986 8.570 10.330 -1.2803 -0.0633 0.1272 37596TIP3 H269363 8.068 8.691 10.369 -1.5954 0.4762 -0.8323 37597TIP3 OH269364 7.981 2.564 3.985 0.0573 -0.3721 -0.0057 37597TIP3 H169365 7.909 2.503 3.966 1.1455 -2.1378 1.1864 37597TIP3 H269366 7.939 2.650 3.989 -1.5877 -1.0230 -1.5762 37598TIP3 OH269367 2.275 10.012 2.632 0.4171 -0.1578 0.3762 37598TIP3 H169368 2.250 9.925 2.662 -1.1465 -0.1832 -0.9105 37598TIP3 H269369 2.279 10.005 2.537 -4.2591 2.1402 -0.2954 37599TIP3 OH269370 7.596 8.340 11.141 -0.6111 -0.5408 0.1685 37599TIP3 H169371 7.570 8.315 11.052 0.2007 2.7542 -1.1777 37599TIP3 H269372 7.558 8.428 11.152 2.0809 0.5355 1.7196 37600TIP3 OH269373 11.180 9.134 3.883 -0.3031 -0.1933 -0.1369 37600TIP3 H169374 11.231 9.089 3.951 -2.1261 -0.9392 0.8163 37600TIP3 H269375 11.148 9.213 3.927 1.1784 1.0489 -1.1816 37601TIP3 OH269376 5.744 7.680 2.084 1.2315 0.3293 -0.8370 37601TIP3 H169377 5.798 7.602 2.081 1.3881 0.4541 -1.4640 37601TIP3 H269378 5.654 7.647 2.094 1.4567 0.1434 0.8046 37602TIP3 OH269379 3.113 0.953 0.345 0.3193 0.2425 -0.2151 37602TIP3 H169380 3.198 0.910 0.355 0.4327 0.7007 0.9260 37602TIP3 H269381 3.134 1.035 0.300 0.2368 -0.3978 -1.4666 37603TIP3 OH269382 5.345 6.307 9.902 0.3896 0.4573 -0.3490 37603TIP3 H169383 5.396 6.232 9.934 0.8714 1.1571 0.5688 37603TIP3 H269384 5.300 6.273 9.824 -1.2397 -1.4936 1.3033 37604TIP3 OH269385 5.065 2.175 2.612 0.3179 -0.0639 0.0073 37604TIP3 H169386 5.099 2.144 2.695 -0.8628 0.5737 0.7551 37604TIP3 H269387 5.019 2.099 2.575 -0.8919 0.2022 0.9112 37605TIP3 OH269388 4.889 4.136 1.580 0.1759 0.0852 -0.1895 37605TIP3 H169389 4.920 4.049 1.556 -1.2784 -0.4905 -0.1043 37605TIP3 H269390 4.875 4.131 1.674 -1.7048 -0.2423 -0.4350 37606TIP3 OH269391 5.365 2.954 2.178 0.3993 -0.5714 -0.3775 37606TIP3 H169392 5.422 2.935 2.253 -0.2921 2.0832 0.9761 37606TIP3 H269393 5.282 2.979 2.218 -0.4104 -0.3607 -2.1208 37607TIP3 OH269394 7.274 4.920 0.359 0.4471 -0.1271 -0.4450 37607TIP3 H169395 7.238 4.966 0.435 0.2969 0.5335 -0.9052 37607TIP3 H269396 7.347 4.869 0.394 -0.1657 -0.5295 0.2940 37608TIP3 OH269397 4.907 6.351 4.247 0.5581 -0.3269 -0.0934 37608TIP3 H169398 4.984 6.377 4.197 2.6715 -1.0261 2.5741 37608TIP3 H269399 4.866 6.434 4.273 0.7564 0.0631 -0.9865 37609TIP3 OH269400 11.020 1.560 3.871 -0.2389 0.0930 0.8457 37609TIP3 H169401 11.001 1.545 3.963 -1.1850 -0.1608 0.6212 37609TIP3 H269402 10.951 1.513 3.824 -0.9772 1.8598 0.0559 37610TIP3 OH269403 5.983 8.804 4.892 -0.1213 -0.4668 -0.6214 37610TIP3 H169404 5.971 8.802 4.987 -1.1481 -0.0912 -0.7240 37610TIP3 H269405 6.015 8.892 4.873 -1.5259 0.0417 -0.7650 37611TIP3 OH269406 6.102 8.937 0.416 -0.4085 -1.2512 0.2225 37611TIP3 H169407 6.149 8.889 0.484 -0.4245 -2.2362 -0.4418 37611TIP3 H269408 6.068 9.015 0.461 1.5440 -0.6586 0.8068 37612TIP3 OH269409 4.328 1.688 2.292 -0.1235 -0.7399 0.5032 37612TIP3 H169410 4.348 1.640 2.211 1.2861 1.9291 -0.8480 37612TIP3 H269411 4.408 1.679 2.345 0.0262 -0.1867 0.3781 37613TIP3 OH269412 6.556 7.469 12.026 0.0112 0.1795 -0.1328 37613TIP3 H169413 6.483 7.428 12.071 0.4322 -0.2665 0.1490 37613TIP3 H269414 6.516 7.515 11.952 -0.4044 -1.4126 -0.9513 37614TIP3 OH269415 6.813 8.010 1.922 -0.2079 0.2372 -0.3509 37614TIP3 H169416 6.892 7.956 1.931 -0.4799 0.0573 1.2226 37614TIP3 H269417 6.847 8.098 1.908 0.2445 -0.0502 -1.2044 37615TIP3 OH269418 2.888 3.824 1.201 -0.1192 0.0503 -0.1190 37615TIP3 H169419 2.983 3.836 1.208 -0.4194 2.0698 1.2002 37615TIP3 H269420 2.860 3.888 1.136 -0.8557 1.3776 1.4321 37616TIP3 OH269421 2.798 1.109 1.317 -0.0547 0.1578 -0.2896 37616TIP3 H169422 2.720 1.120 1.262 0.0026 0.4630 -0.3094 37616TIP3 H269423 2.778 1.032 1.370 0.4067 -0.9499 -1.6457 37617TIP3 OH269424 0.224 3.833 4.972 -0.2246 -0.7172 0.4045 37617TIP3 H169425 0.302 3.781 4.953 -0.3081 -0.7964 0.2768 37617TIP3 H269426 0.258 3.921 4.990 -0.1747 -0.5458 -0.4931 37618TIP3 OH269427 5.089 7.149 3.469 -0.4167 0.7628 -0.0366 37618TIP3 H169428 5.144 7.104 3.405 -0.5915 -1.2606 1.1697 37618TIP3 H269429 5.123 7.121 3.554 -1.6403 1.5889 0.7600 37619TIP3 OH269430 5.093 7.424 2.942 0.3040 0.4119 0.3908 37619TIP3 H169431 5.022 7.370 2.975 -0.9929 2.9599 2.0548 37619TIP3 H269432 5.068 7.514 2.963 3.5745 1.5246 0.1941 37620TIP3 OH269433 6.807 6.948 12.457 0.0864 0.4217 -0.3440 37620TIP3 H169434 6.794 6.865 12.410 -0.3895 -0.5696 1.4668 37620TIP3 H269435 6.719 6.972 12.488 0.1638 1.7863 -1.0788 37621TIP3 OH269436 7.670 8.293 11.733 -0.1486 -0.1862 -0.2895 37621TIP3 H169437 7.603 8.287 11.801 -0.8479 -0.3574 -0.9763 37621TIP3 H269438 7.673 8.386 11.711 0.1013 -0.1262 -0.0085 37622TIP3 OH269439 10.626 4.194 2.332 0.4369 0.0271 -0.1362 37622TIP3 H169440 10.604 4.232 2.247 0.0805 -0.6185 -0.3418 37622TIP3 H269441 10.707 4.145 2.316 -1.2264 -2.6931 -0.9213 37623TIP3 OH269442 4.348 1.092 0.887 -0.6922 -0.4568 -0.2353 37623TIP3 H169443 4.339 1.088 0.792 -2.3907 0.1638 -0.1227 37623TIP3 H269444 4.273 1.045 0.921 0.2088 -1.1768 0.8264 37624TIP3 OH269445 6.695 0.648 12.756 0.4149 -0.2349 0.0443 37624TIP3 H169446 6.625 0.679 12.698 0.5330 1.6702 0.8487 37624TIP3 H269447 6.659 0.569 12.796 -1.6678 1.1215 1.0464 37625TIP3 OH269448 8.331 9.733 3.440 -0.0189 0.3065 0.4404 37625TIP3 H169449 8.268 9.799 3.413 -2.3514 -1.5169 1.0938 37625TIP3 H269450 8.381 9.775 3.511 -0.4371 1.8187 -0.1230 37626TIP3 OH269451 7.892 6.032 1.200 0.6735 0.0619 -0.2468 37626TIP3 H169452 7.920 6.115 1.161 0.2802 1.1682 1.6564 37626TIP3 H269453 7.894 5.969 1.128 1.1977 1.6721 -1.7113 37627TIP3 OH269454 0.878 10.831 4.340 0.5554 -0.1079 0.1850 37627TIP3 H169455 0.860 10.783 4.259 -1.8724 -0.3276 0.7774 37627TIP3 H269456 0.804 10.810 4.397 -0.3655 3.8361 0.7231 37628TIP3 OH269457 5.087 0.565 3.270 0.3944 -0.2688 -0.1324 37628TIP3 H169458 5.044 0.528 3.193 1.5275 -0.8656 -0.5148 37628TIP3 H269459 5.108 0.488 3.324 0.6474 0.0350 0.2061 37629TIP3 OH269460 3.308 9.450 0.572 -0.0713 0.1898 0.0018 37629TIP3 H169461 3.371 9.379 0.584 0.5827 0.4929 -1.4404 37629TIP3 H269462 3.304 9.493 0.658 1.6441 0.1088 0.1543 37630TIP3 OH269463 1.602 1.104 2.817 -0.0638 -0.3741 0.1901 37630TIP3 H169464 1.579 1.088 2.909 -0.1782 -0.6757 0.1068 37630TIP3 H269465 1.538 1.170 2.788 0.1781 -0.0317 0.4205 37631TIP3 OH269466 2.050 3.757 4.516 0.6563 -0.5304 -0.2520 37631TIP3 H169467 1.983 3.821 4.491 0.6928 -1.1289 -2.0575 37631TIP3 H269468 2.085 3.790 4.599 -0.6272 0.7495 -0.1663 37632TIP3 OH269469 0.351 4.339 12.706 0.2842 0.9234 -0.0585 37632TIP3 H169470 0.321 4.308 12.621 -0.4251 1.6065 -0.0683 37632TIP3 H269471 0.400 4.419 12.687 0.1773 1.0435 0.1706 37633TIP3 OH269472 2.912 1.658 0.089 0.1105 -0.0561 -0.2732 37633TIP3 H169473 2.994 1.662 0.039 0.0348 -1.0209 -0.4906 37633TIP3 H269474 2.918 1.576 0.138 0.4176 1.0898 1.7488 37634TIP3 OH269475 10.701 2.923 3.175 -0.5415 -0.0621 0.4606 37634TIP3 H169476 10.616 2.934 3.132 0.5113 0.4173 -1.5950 37634TIP3 H269477 10.729 2.835 3.151 0.2955 0.4020 -0.3145 37635TIP3 OH269478 6.768 10.403 11.440 0.3243 -0.8424 0.7401 37635TIP3 H169479 6.750 10.434 11.529 1.5001 -1.3139 1.1697 37635TIP3 H269480 6.774 10.482 11.387 -0.8460 -0.5797 0.9777 37636TIP3 OH269481 2.362 4.467 4.406 -0.2384 -0.2287 0.6589 37636TIP3 H169482 2.269 4.492 4.411 0.3748 2.2423 1.3442 37636TIP3 H269483 2.389 4.459 4.497 0.0562 -1.8732 0.4598 37637TIP3 OH269484 3.193 11.278 4.143 0.5781 -0.0596 0.2636 37637TIP3 H169485 3.203 11.251 4.234 -1.7223 -2.0609 0.0164 37637TIP3 H269486 3.153 11.365 4.147 0.8195 0.0169 1.1347 37638TIP3 OH269487 4.531 4.779 5.561 -0.2968 0.1558 0.0474 37638TIP3 H169488 4.455 4.796 5.505 1.3049 1.7923 -1.8086 37638TIP3 H269489 4.513 4.830 5.641 -0.9830 0.8788 -0.5449 37639TIP3 OH269490 7.628 10.849 3.659 0.3531 0.1889 0.6962 37639TIP3 H169491 7.565 10.907 3.616 0.6650 -0.1634 -0.2530 37639TIP3 H269492 7.653 10.896 3.739 -0.3935 0.7560 0.6032 37640TIP3 OH269493 9.037 1.041 3.355 0.0827 0.5941 -0.0429 37640TIP3 H169494 8.947 1.073 3.346 -0.3806 -0.9260 -1.2587 37640TIP3 H269495 9.042 1.011 3.446 -0.2642 1.7055 0.3609 37641TIP3 OH269496 10.434 6.415 10.890 0.6251 -0.0633 -0.2519 37641TIP3 H169497 10.432 6.509 10.876 0.1779 -0.2040 -1.2896 37641TIP3 H269498 10.374 6.380 10.824 0.3400 -1.0313 0.4969 37642TIP3 OH269499 10.587 8.360 1.947 0.2344 -0.3316 0.4951 37642TIP3 H169500 10.492 8.368 1.943 0.4059 1.7544 -1.6850 37642TIP3 H269501 10.611 8.400 2.031 -0.7353 0.5777 0.3646 37643TIP3 OH269502 9.283 10.505 0.763 0.5887 -0.2507 -0.2921 37643TIP3 H169503 9.210 10.511 0.825 1.7761 -0.9111 1.2273 37643TIP3 H269504 9.347 10.568 0.794 1.4304 -0.9693 -0.5327 37644TIP3 OH269505 2.124 10.151 10.557 0.2550 -0.5579 0.1450 37644TIP3 H169506 2.134 10.177 10.649 1.0261 -2.0938 0.5292 37644TIP3 H269507 2.095 10.060 10.561 1.5953 -1.0890 -1.1153 37645TIP3 OH269508 3.928 2.499 3.258 -0.3840 -0.0693 0.2788 37645TIP3 H169509 3.894 2.458 3.178 -0.1996 0.7898 -0.2430 37645TIP3 H269510 4.020 2.474 3.259 -0.3836 -0.0720 0.2214 37646TIP3 OH269511 8.443 6.831 1.238 -0.0213 -0.6351 -0.0010 37646TIP3 H169512 8.454 6.736 1.244 -0.7151 -0.7436 -0.3166 37646TIP3 H269513 8.391 6.844 1.159 1.1550 0.1046 -0.6779 37647TIP3 OH269514 0.005 11.141 3.443 0.3133 -0.2840 0.4959 37647TIP3 H169515 0.076 11.153 3.379 -0.6627 0.2570 -0.5141 37647TIP3 H269516 -0.041 11.063 3.414 -1.0158 0.7739 -0.3504 37648TIP3 OH269517 9.627 9.358 1.462 0.2111 0.0790 -0.1410 37648TIP3 H169518 9.653 9.273 1.499 -0.0295 -0.5065 -1.2593 37648TIP3 H269519 9.684 9.369 1.385 2.3940 2.3994 1.6321 37649TIP3 OH269520 3.142 2.763 5.156 0.1001 0.2149 -0.0828 37649TIP3 H169521 3.112 2.715 5.233 -0.2740 2.1039 1.0357 37649TIP3 H269522 3.183 2.842 5.192 1.2225 0.4681 -1.7936 37650TIP3 OH269523 3.554 10.029 12.075 0.5543 0.4346 -0.1595 37650TIP3 H169524 3.545 10.115 12.033 2.1275 0.9617 0.5124 37650TIP3 H269525 3.622 9.984 12.025 2.2120 0.9463 1.5474 37651TIP3 OH269526 2.512 5.743 4.577 -0.0892 -0.3130 0.0240 37651TIP3 H169527 2.581 5.734 4.512 1.1963 1.7658 1.0115 37651TIP3 H269528 2.459 5.816 4.546 -1.0256 -0.9622 0.0275 37652TIP3 OH269529 9.970 5.229 0.772 -0.3676 -0.5603 0.5796 37652TIP3 H169530 9.992 5.321 0.784 1.7856 -1.0718 0.9822 37652TIP3 H269531 9.886 5.218 0.818 -0.1888 0.9975 1.3364 37653TIP3 OH269532 3.820 2.767 2.037 -0.4051 -0.0569 0.3093 37653TIP3 H169533 3.774 2.697 2.084 -1.7660 0.4423 -0.2094 37653TIP3 H269534 3.877 2.721 1.976 -2.2604 -0.7994 -0.9880 37654TIP3 OH269535 6.887 4.882 2.983 0.1621 0.3026 -0.9977 37654TIP3 H169536 6.968 4.890 2.932 0.4996 0.5319 -0.4434 37654TIP3 H269537 6.895 4.798 3.027 -1.1097 -0.9006 -2.9601 37655TIP3 OH269538 8.608 1.815 3.000 0.3896 0.1563 -0.4842 37655TIP3 H169539 8.530 1.779 2.957 0.5939 -1.3253 0.3289 37655TIP3 H269540 8.675 1.816 2.932 1.0710 -3.3183 -0.0406 37656TIP3 OH269541 1.150 4.699 0.102 0.0473 -0.1360 0.2969 37656TIP3 H169542 1.222 4.684 0.041 0.1889 0.0561 0.4167 37656TIP3 H269543 1.139 4.615 0.146 -0.2574 -0.3662 -0.2030 37657TIP3 OH269544 7.723 1.534 10.663 -0.0261 -0.1437 0.0899 37657TIP3 H169545 7.715 1.443 10.635 1.1196 -0.1602 -0.2125 37657TIP3 H269546 7.813 1.543 10.693 0.0627 1.0641 -0.4794 37658TIP3 OH269547 0.369 1.759 3.852 -0.4081 -0.1853 0.1971 37658TIP3 H169548 0.312 1.683 3.861 -0.5531 0.0577 1.5563 37658TIP3 H269549 0.453 1.723 3.824 -0.3671 -0.8955 1.1967 37659TIP3 OH269550 4.932 3.271 4.947 0.5445 -0.4256 0.1748 37659TIP3 H169551 5.007 3.276 4.888 1.7462 -1.2254 1.5575 37659TIP3 H269552 4.942 3.187 4.992 -0.7965 -0.2229 0.9076 37660TIP3 OH269553 0.116 3.564 3.271 -0.3500 0.0527 1.0206 37660TIP3 H169554 0.129 3.469 3.271 -2.0376 -0.3019 -1.7533 37660TIP3 H269555 0.185 3.597 3.213 0.8831 0.7356 2.7772 37661TIP3 OH269556 1.218 4.165 11.639 0.5331 -0.1202 -0.0190 37661TIP3 H169557 1.288 4.118 11.595 0.2763 -0.0245 -0.5476 37661TIP3 H269558 1.207 4.245 11.587 -0.6689 -0.6187 -0.5788 37662TIP3 OH269559 4.746 6.868 2.394 0.6709 -0.4250 -0.3516 37662TIP3 H169560 4.742 6.888 2.487 0.5903 2.2772 -0.8482 37662TIP3 H269561 4.668 6.815 2.376 -1.0091 1.6185 0.5989 37663TIP3 OH269562 9.368 6.767 3.528 -0.2763 0.6684 -0.2995 37663TIP3 H169563 9.275 6.784 3.545 -0.2558 0.4341 0.0409 37663TIP3 H269564 9.408 6.854 3.524 -0.3941 0.7451 0.1995 37664TIP3 OH269565 8.013 5.766 3.977 0.0689 -0.6383 -0.2851 37664TIP3 H169566 8.102 5.758 3.944 0.0852 -2.0817 0.0415 37664TIP3 H269567 8.002 5.859 3.994 1.5513 -0.4489 -0.2371 37665TIP3 OH269568 4.703 10.805 1.125 0.2275 -0.0419 -0.4228 37665TIP3 H169569 4.711 10.760 1.041 1.6629 -1.7771 0.5653 37665TIP3 H269570 4.645 10.749 1.176 -0.2915 0.7789 -0.0900 37666TIP3 OH269571 9.548 2.790 3.579 0.5574 -0.2354 -0.0387 37666TIP3 H169572 9.592 2.723 3.632 2.0096 -0.0771 -0.9907 37666TIP3 H269573 9.474 2.745 3.540 1.0803 -1.0935 -0.0650 37667TIP3 OH269574 6.605 0.600 2.999 -0.1018 -0.1830 -1.1626 37667TIP3 H169575 6.656 0.680 2.989 -0.5300 -0.1080 -3.2906 37667TIP3 H269576 6.549 0.597 2.921 -0.4974 -2.2723 -0.8721 37668TIP3 OH269577 3.553 1.337 9.678 -0.3735 1.2967 0.2501 37668TIP3 H169578 3.459 1.351 9.687 -0.7693 -0.5811 -0.5353 37668TIP3 H269579 3.563 1.242 9.672 1.2819 1.5259 -2.5811 37669TIP3 OH269580 7.417 0.879 4.410 0.6668 0.0583 -0.0505 37669TIP3 H169581 7.393 0.790 4.435 -2.6089 0.8098 -0.1450 37669TIP3 H269582 7.419 0.928 4.492 2.4004 -0.0054 -0.0072 37670TIP3 OH269583 0.555 6.838 12.747 -0.1546 0.2665 -0.2283 37670TIP3 H169584 0.615 6.855 12.820 0.2581 -1.6252 -0.0864 37670TIP3 H269585 0.528 6.926 12.718 2.1343 1.1645 0.1446 37671TIP3 OH269586 6.832 3.039 1.569 -0.1313 -0.4823 -0.0126 37671TIP3 H169587 6.849 3.045 1.475 3.2646 -2.1227 0.3503 37671TIP3 H269588 6.840 3.129 1.601 -1.5281 0.1260 -1.2539 37672TIP3 OH269589 4.359 3.369 10.295 0.0312 0.2323 0.3405 37672TIP3 H169590 4.297 3.333 10.232 -1.0284 1.3654 0.6811 37672TIP3 H269591 4.369 3.461 10.269 0.0639 0.5538 1.4242 37673TIP3 OH269592 4.991 10.511 2.579 0.4526 0.3312 0.3363 37673TIP3 H169593 5.062 10.512 2.515 0.1487 -1.2717 -0.0692 37673TIP3 H269594 5.008 10.432 2.631 0.3698 1.2866 1.8813 37674TIP3 OH269595 5.110 3.876 12.556 0.5418 0.6880 -0.4987 37674TIP3 H169596 5.078 3.810 12.494 -0.5431 2.1139 -1.5208 37674TIP3 H269597 5.089 3.840 12.642 -0.4960 -0.0651 -1.0404 37675TIP3 OH269598 4.775 11.608 3.087 0.4338 0.7181 -0.1420 37675TIP3 H169599 4.857 11.593 3.134 1.9288 1.0629 -2.4725 37675TIP3 H269600 4.788 11.564 3.002 -0.9120 2.6036 -1.3996 37676TIP3 OH269601 5.797 0.206 2.169 -0.2244 -0.1377 0.3879 37676TIP3 H169602 5.850 0.130 2.194 0.3871 0.8416 2.2718 37676TIP3 H269603 5.707 0.175 2.174 -0.0084 -2.0876 -3.7158 37677TIP3 OH269604 6.410 1.317 1.536 -0.0533 0.0587 0.1944 37677TIP3 H169605 6.370 1.290 1.453 -0.7528 0.1657 0.4886 37677TIP3 H269606 6.423 1.411 1.527 1.9697 -0.2521 -0.6569 37678TIP3 OH269607 8.763 3.757 3.756 0.3328 0.0404 -0.4236 37678TIP3 H169608 8.755 3.687 3.820 -0.2993 -0.7064 -1.2799 37678TIP3 H269609 8.733 3.718 3.674 -1.7047 1.7621 -0.6038 37679TIP3 OH269610 6.139 5.524 4.076 -0.0868 0.1660 0.6303 37679TIP3 H169611 6.132 5.613 4.109 -1.0509 0.1294 0.5373 37679TIP3 H269612 6.161 5.472 4.153 2.0079 0.6660 0.4327 37680TIP3 OH269613 7.841 0.849 5.017 -0.3286 0.4771 -0.0075 37680TIP3 H169614 7.756 0.849 5.061 0.3334 2.5433 1.4135 37680TIP3 H269615 7.903 0.821 5.084 0.3450 0.7115 -0.5164 37681TIP3 OH269616 2.876 10.463 9.133 0.3291 -0.1470 0.0688 37681TIP3 H169617 2.786 10.435 9.147 1.2802 -2.0135 3.1296 37681TIP3 H269618 2.869 10.558 9.122 -1.8529 0.0755 2.4424 37682TIP3 OH269619 4.885 1.465 10.151 -0.4996 -0.1575 0.5405 37682TIP3 H169620 4.799 1.485 10.188 -0.8105 -1.8818 0.8691 37682TIP3 H269621 4.887 1.512 10.067 -2.1288 -0.7483 0.1290 37683TIP3 OH269622 11.153 2.305 3.383 -0.0359 0.5930 0.0019 37683TIP3 H169623 11.167 2.326 3.290 2.8728 -0.2241 0.1614 37683TIP3 H269624 11.152 2.210 3.386 -3.3669 0.5422 0.5017 37684TIP3 OH269625 4.782 1.830 4.685 0.0500 -0.3340 0.2373 37684TIP3 H169626 4.746 1.757 4.736 -0.3504 -2.0539 -2.2882 37684TIP3 H269627 4.710 1.892 4.677 -0.2225 -0.5709 0.7774 37685TIP3 OH269628 9.848 4.151 13.070 0.3340 0.1846 -0.8315 37685TIP3 H169629 9.931 4.190 13.045 1.4289 -0.3798 1.6777 37685TIP3 H269630 9.830 4.186 13.157 -1.8839 -0.0315 -1.1329 37686TIP3 OH269631 1.829 7.611 2.436 -0.3083 -0.4279 0.5306 37686TIP3 H169632 1.880 7.533 2.416 0.0613 -0.3601 1.1654 37686TIP3 H269633 1.892 7.672 2.475 -0.0523 1.1317 -2.0647 37687TIP3 OH269634 4.221 2.862 3.179 0.6833 0.5292 -0.1841 37687TIP3 H169635 4.238 2.810 3.100 -1.4326 2.4023 -2.0036 37687TIP3 H269636 4.226 2.953 3.149 -0.0991 1.2896 1.8605 37688TIP3 OH269637 11.107 7.021 3.897 0.3155 0.2915 0.0545 37688TIP3 H169638 11.037 6.959 3.919 2.8006 -1.7999 2.8540 37688TIP3 H269639 11.086 7.099 3.949 -0.8767 0.4713 -0.6428 37689TIP3 OH269640 3.541 0.505 4.949 0.3282 0.2277 -0.0397 37689TIP3 H169641 3.582 0.589 4.965 1.2436 -0.2622 0.2536 37689TIP3 H269642 3.479 0.521 4.878 -0.7520 1.5199 1.1424 37690TIP3 OH269643 2.523 1.395 2.405 0.0078 0.5914 -0.2763 37690TIP3 H169644 2.539 1.474 2.456 -0.6457 0.7830 -0.3559 37690TIP3 H269645 2.589 1.397 2.336 1.8784 -0.4346 1.3890 37691TIP3 OH269646 6.237 9.323 0.333 0.2656 0.5570 0.6265 37691TIP3 H169647 6.145 9.349 0.323 -0.3679 -1.6533 0.1119 37691TIP3 H269648 6.251 9.322 0.427 0.4998 3.0598 0.7021 37692TIP3 OH269649 10.841 2.838 10.734 -0.3692 0.2319 -0.0920 37692TIP3 H169650 10.869 2.929 10.739 -1.0615 0.4062 0.8746 37692TIP3 H269651 10.796 2.831 10.650 -0.5092 0.8430 -0.0715 37693TIP3 OH269652 2.365 4.541 4.131 0.0404 -0.6922 0.2026 37693TIP3 H169653 2.427 4.611 4.109 -1.4272 0.5016 -0.3452 37693TIP3 H269654 2.392 4.512 4.218 1.8044 -0.7415 -0.3271 37694TIP3 OH269655 6.051 1.035 4.702 -0.5278 -0.1946 1.0205 37694TIP3 H169656 6.059 0.944 4.732 -0.7804 -0.1915 1.0991 37694TIP3 H269657 6.107 1.085 4.760 0.6233 -0.4697 0.1869 37695TIP3 OH269658 1.130 0.864 0.273 -0.2102 0.2163 -0.3541 37695TIP3 H169659 1.165 0.777 0.293 -0.5066 -0.2644 -1.7878 37695TIP3 H269660 1.165 0.921 0.342 -0.0368 -1.0339 0.6300 37696TIP3 OH269661 2.867 1.520 4.243 0.3101 0.4306 0.5041 37696TIP3 H169662 2.936 1.562 4.192 0.6800 0.4280 0.9949 37696TIP3 H269663 2.793 1.514 4.182 0.9002 -0.0399 -0.1925 37697TIP3 OH269664 6.210 7.954 3.441 -0.4564 -0.3519 -0.3843 37697TIP3 H169665 6.147 7.948 3.512 0.0158 -0.1663 0.0575 37697TIP3 H269666 6.216 8.048 3.421 0.3613 -0.2670 0.2086 37698TIP3 OH269667 2.613 2.727 1.145 0.4923 -0.4271 -0.5568 37698TIP3 H169668 2.582 2.645 1.183 0.9781 0.0243 0.8731 37698TIP3 H269669 2.709 2.723 1.154 0.4499 1.3683 2.0202 37699TIP3 OH269670 0.359 4.221 3.875 -0.9191 0.2735 0.5627 37699TIP3 H169671 0.384 4.243 3.965 -1.0346 1.3834 0.3354 37699TIP3 H269672 0.372 4.303 3.826 0.8631 -0.7520 -0.8056 37700TIP3 OH269673 4.829 5.640 12.430 0.2263 0.2988 0.2377 37700TIP3 H169674 4.856 5.557 12.469 2.9354 0.9086 -0.0840 37700TIP3 H269675 4.770 5.679 12.493 1.2824 -0.5512 1.8172 37701TIP3 OH269676 4.062 5.413 0.025 -0.2789 -0.5940 -0.6641 37701TIP3 H169677 4.128 5.461 0.075 0.4463 1.1972 -3.1604 37701TIP3 H269678 4.097 5.409 -0.064 -2.4638 -1.7352 -1.5560 37702TIP3 OH269679 4.918 2.542 1.203 0.7926 0.2810 0.1064 37702TIP3 H169680 4.858 2.535 1.278 -0.1438 -1.6052 -0.7310 37702TIP3 H269681 4.974 2.617 1.223 -0.7806 1.1032 1.7060 37703TIP3 OH269682 3.646 3.578 3.360 0.1340 -0.4210 0.4493 37703TIP3 H169683 3.629 3.530 3.279 -2.2605 -0.5417 0.9592 37703TIP3 H269684 3.577 3.550 3.420 0.9101 0.8517 2.0250 37704TIP3 OH269685 6.691 3.899 3.710 0.3791 -0.6496 -0.5215 37704TIP3 H169686 6.674 3.807 3.695 0.3979 -0.4888 -1.5726 37704TIP3 H269687 6.618 3.929 3.765 0.4346 -1.3009 -0.0863 37705TIP3 OH269688 4.396 7.827 4.641 0.4719 0.2344 0.2331 37705TIP3 H169689 4.330 7.863 4.581 -0.1142 0.9815 1.2717 37705TIP3 H269690 4.345 7.784 4.710 1.0604 0.6410 0.9449 37706TIP3 OH269691 7.163 10.434 0.698 0.2629 -0.4996 0.3975 37706TIP3 H169692 7.156 10.488 0.619 0.6500 1.4012 1.6014 37706TIP3 H269693 7.076 10.397 0.710 -0.1907 0.3765 -0.1179 37707TIP3 OH269694 0.992 4.376 3.423 -0.0589 -0.0601 0.1086 37707TIP3 H169695 1.035 4.352 3.341 1.0829 0.7659 0.4489 37707TIP3 H269696 1.061 4.415 3.477 -0.8465 -0.3102 1.3610 37708TIP3 OH269697 0.922 8.532 2.324 -0.2734 -0.3727 0.4146 37708TIP3 H169698 0.922 8.438 2.305 -1.8204 -1.0174 3.0216 37708TIP3 H269699 1.006 8.547 2.368 -0.9214 -1.0796 1.9744 37709TIP3 OH269700 10.575 2.239 12.495 0.0384 -0.2140 -0.1490 37709TIP3 H169701 10.654 2.187 12.510 0.3377 0.0441 -0.8070 37709TIP3 H269702 10.504 2.175 12.499 0.0071 -0.1154 2.8347 37710TIP3 OH269703 3.887 2.823 4.044 -0.1008 0.6161 0.2584 37710TIP3 H169704 3.869 2.901 4.096 -1.9961 -0.3708 1.1731 37710TIP3 H269705 3.860 2.846 3.955 -2.0885 0.5810 0.8025 37711TIP3 OH269706 3.107 7.182 3.658 0.0533 0.0929 0.1199 37711TIP3 H169707 3.141 7.142 3.578 -0.5281 3.2128 -1.8334 37711TIP3 H269708 3.184 7.190 3.715 0.6144 -1.5290 -0.3542 37712TIP3 OH269709 3.177 0.667 3.732 0.1752 -0.1222 -0.2706 37712TIP3 H169710 3.167 0.659 3.637 -0.3257 -1.4571 -0.1195 37712TIP3 H269711 3.160 0.579 3.766 -1.2942 0.6738 1.1995 37713TIP3 OH269712 11.285 3.220 10.205 -0.1718 0.0183 -1.0188 37713TIP3 H169713 11.336 3.268 10.270 -1.3694 0.8365 -0.6445 37713TIP3 H269714 11.330 3.238 10.122 -0.0990 1.0859 -0.7585 37714TIP3 OH269715 4.156 6.740 2.833 0.3248 0.1626 -0.8838 37714TIP3 H169716 4.109 6.777 2.758 -0.8013 -0.3913 -0.4553 37714TIP3 H269717 4.102 6.668 2.863 2.2045 -1.5536 -1.3568 37715TIP3 OH269718 0.871 8.284 1.932 -0.3397 0.5325 -0.4657 37715TIP3 H169719 0.963 8.259 1.946 0.3662 3.1361 -0.0165 37715TIP3 H269720 0.822 8.202 1.945 1.9022 -0.9678 -0.9002 37716TIP3 OH269721 6.554 11.179 1.378 -0.0407 0.2571 0.8075 37716TIP3 H169722 6.639 11.218 1.360 0.1164 -0.5855 -0.3488 37716TIP3 H269723 6.492 11.233 1.329 0.0824 -0.3855 -0.0860 37717TIP3 OH269724 8.627 9.851 2.965 0.6475 -0.2966 -0.4654 37717TIP3 H169725 8.591 9.873 3.051 0.8586 0.4867 -0.5764 37717TIP3 H269726 8.717 9.825 2.982 0.9226 0.5849 -0.5283 37718TIP3 OH269727 7.814 2.563 11.531 0.8365 0.0048 0.4691 37718TIP3 H169728 7.827 2.650 11.494 -1.1445 0.6244 1.0851 37718TIP3 H269729 7.805 2.506 11.455 2.7842 0.1779 0.0555 37719TIP3 OH269730 1.514 3.571 4.016 -0.1620 -0.0271 -0.2477 37719TIP3 H169731 1.544 3.486 3.985 -1.2129 -0.0894 -1.1181 37719TIP3 H269732 1.539 3.632 3.947 -1.6471 -0.0227 -0.8132 37720TIP3 OH269733 6.537 8.503 2.179 0.3008 -0.1697 -0.2836 37720TIP3 H169734 6.521 8.475 2.089 -1.5927 1.5787 -0.5484 37720TIP3 H269735 6.573 8.591 2.172 -0.3314 0.1857 0.6734 37721TIP3 OH269736 2.953 3.987 4.101 0.6357 -0.2072 0.5376 37721TIP3 H169737 2.864 3.985 4.135 0.5160 0.4791 0.2626 37721TIP3 H269738 3.004 4.032 4.168 0.1846 2.1995 -0.6454 37722TIP3 OH269739 11.044 5.358 2.887 0.4957 -0.3334 0.4354 37722TIP3 H169740 11.032 5.447 2.856 2.5013 -0.5698 -1.3132 37722TIP3 H269741 10.957 5.319 2.885 0.0230 0.6919 -1.8845 37723TIP3 OH269742 4.312 7.392 4.519 -0.2815 0.5698 0.7691 37723TIP3 H169743 4.242 7.329 4.537 0.0106 -0.0741 -0.2696 37723TIP3 H269744 4.311 7.403 4.424 -0.2561 2.0705 0.9207 37724TIP3 OH269745 4.410 5.540 4.489 0.5760 -0.1738 0.1669 37724TIP3 H169746 4.426 5.601 4.561 0.2019 -0.8559 0.8467 37724TIP3 H269747 4.354 5.588 4.429 1.5528 0.6872 -0.0782 37725TIP3 OH269748 3.119 6.655 3.732 -0.3622 0.1047 -0.4375 37725TIP3 H169749 3.188 6.705 3.689 -0.0870 -0.3778 -0.5612 37725TIP3 H269750 3.128 6.566 3.697 0.9141 -0.7086 1.7868 37726TIP3 OH269751 6.943 7.218 4.114 0.5133 -0.0784 0.5635 37726TIP3 H169752 6.933 7.313 4.108 -1.4538 -0.2629 0.5345 37726TIP3 H269753 6.858 7.186 4.141 0.8164 -1.9530 -0.5357 37727TIP3 OH269754 4.469 4.801 3.951 -0.6092 -0.1999 -0.4551 37727TIP3 H169755 4.481 4.778 3.859 -2.2229 -0.3890 -0.6365 37727TIP3 H269756 4.378 4.828 3.958 -0.5482 -0.3096 1.1151 37728TIP3 OH269757 11.643 6.012 10.797 0.9675 0.5070 -0.2172 37728TIP3 H169758 11.608 5.941 10.743 0.8588 0.9837 -0.7842 37728TIP3 H269759 11.577 6.025 10.865 1.0148 0.0292 -0.0732 37729TIP3 OH269760 10.748 5.166 13.147 0.1748 -0.1399 0.1402 37729TIP3 H169761 10.700 5.226 13.204 -0.0058 -1.1654 1.0897 37729TIP3 H269762 10.705 5.174 13.062 -0.4578 0.3564 0.5000 37730TIP3 OH269763 8.659 2.583 3.661 0.1699 -0.0296 0.1520 37730TIP3 H169764 8.725 2.580 3.592 -0.0331 0.0697 -0.0478 37730TIP3 H269765 8.600 2.510 3.642 -0.2815 0.4128 -0.1847 37731TIP3 OH269766 0.776 4.937 0.337 -0.2630 -0.2594 0.0904 37731TIP3 H169767 0.862 4.910 0.306 -0.1378 0.9877 -0.7297 37731TIP3 H269768 0.715 4.877 0.294 0.2275 -1.8527 1.5200 37732TIP3 OH269769 5.105 11.318 3.378 0.2579 -0.3202 0.5022 37732TIP3 H169770 5.195 11.341 3.400 0.7074 1.3978 -2.5063 37732TIP3 H269771 5.052 11.380 3.428 0.8988 0.3171 0.4143 37733TIP3 OH269772 8.043 4.178 11.784 -0.2032 0.0793 -0.0485 37733TIP3 H169773 8.076 4.124 11.857 -1.2831 0.8618 1.0711 37733TIP3 H269774 7.965 4.131 11.753 -0.7062 0.5851 0.4252 37734TIP3 OH269775 3.255 2.807 9.527 0.2014 -0.1091 0.1853 37734TIP3 H169776 3.277 2.760 9.607 0.8188 -0.0682 0.0472 37734TIP3 H269777 3.216 2.889 9.556 0.0966 -0.2475 0.4381 37735TIP3 OH269778 6.061 4.882 0.353 0.0201 -0.1810 0.0160 37735TIP3 H169779 6.085 4.971 0.375 -1.0549 0.6057 -1.6972 37735TIP3 H269780 6.143 4.834 0.350 0.6832 0.9101 0.3150 37736TIP3 OH269781 4.893 6.439 0.703 0.7117 0.0416 0.0018 37736TIP3 H169782 4.818 6.488 0.668 0.4992 -0.5962 -0.4798 37736TIP3 H269783 4.969 6.490 0.677 0.4954 0.1394 -0.4652 37737TIP3 OH269784 9.987 11.300 1.875 0.1721 0.2424 0.1436 37737TIP3 H169785 10.034 11.330 1.797 2.8375 -0.3826 1.3929 37737TIP3 H269786 9.951 11.380 1.913 0.9891 0.8963 -0.4114 37738TIP3 OH269787 0.359 4.128 3.197 0.3194 0.3125 0.4960 37738TIP3 H169788 0.394 4.044 3.168 1.3187 0.6453 0.6903 37738TIP3 H269789 0.369 4.186 3.122 -2.5224 -0.2787 -0.4600 37739TIP3 OH269790 0.979 10.771 1.810 -0.2669 -0.0558 0.3711 37739TIP3 H169791 0.985 10.686 1.855 0.3283 0.5910 1.5523 37739TIP3 H269792 1.051 10.822 1.846 -0.6545 0.9820 -0.2928 37740TIP3 OH269793 0.722 4.490 0.791 -0.3862 0.0012 0.3041 37740TIP3 H169794 0.745 4.474 0.882 2.6915 1.9203 -0.0049 37740TIP3 H269795 0.627 4.502 0.792 -0.5574 -1.0608 3.0549 37741TIP3 OH269796 3.933 5.536 4.330 -0.2824 -0.1811 -0.2007 37741TIP3 H169797 3.896 5.585 4.257 -0.1477 -0.5370 -0.5183 37741TIP3 H269798 3.991 5.598 4.374 0.2661 -0.1915 -0.8904 37742TIP3 OH269799 7.611 6.034 0.486 -0.2166 -0.1827 0.0226 37742TIP3 H169800 7.638 6.029 0.578 1.6335 -1.3416 -0.5362 37742TIP3 H269801 7.616 6.127 0.464 -0.6396 0.0984 1.0747 37743TIP3 OH269802 0.667 11.157 11.270 -0.0627 -0.1960 0.0437 37743TIP3 H169803 0.675 11.252 11.276 1.4936 -0.3476 0.8961 37743TIP3 H269804 0.621 11.142 11.187 -2.3594 1.3424 0.9176 37744TIP3 OH269805 1.270 6.544 13.181 0.0676 -0.1540 -0.4425 37744TIP3 H169806 1.322 6.465 13.167 0.1830 -0.3295 0.8618 37744TIP3 H269807 1.321 6.595 13.244 -1.6972 -0.7061 1.5279 37745TIP3 OH269808 9.484 1.616 1.996 -0.4293 -0.5060 0.1690 37745TIP3 H169809 9.397 1.623 1.958 0.4314 -1.5584 -2.1679 37745TIP3 H269810 9.543 1.609 1.921 1.7997 1.0537 1.6189 37746TIP3 OH269811 7.257 10.983 11.087 0.2638 -0.5300 -0.1310 37746TIP3 H169812 7.292 10.939 11.165 -1.4046 -1.3905 0.1774 37746TIP3 H269813 7.163 10.989 11.103 0.0766 0.5393 -1.4910 37747TIP3 OH269814 9.277 8.636 4.135 0.6729 0.0313 -0.1600 37747TIP3 H169815 9.203 8.686 4.101 -0.2817 -0.7788 0.6584 37747TIP3 H269816 9.308 8.687 4.210 -0.5017 -0.7391 0.8696 37748TIP3 OH269817 10.479 4.006 13.104 -0.3203 0.3265 0.1010 37748TIP3 H169818 10.465 3.947 13.030 2.0335 0.3920 -0.4855 37748TIP3 H269819 10.437 4.088 13.079 -1.5637 -0.3530 -0.1068 37749TIP3 OH269820 2.103 4.784 11.613 0.1736 -0.2926 -0.3942 37749TIP3 H169821 2.175 4.724 11.597 0.7996 0.4179 -0.2802 37749TIP3 H269822 2.024 4.731 11.598 0.7103 -0.7582 -1.6503 37750TIP3 OH269823 7.341 5.134 4.632 0.3456 0.4298 0.5330 37750TIP3 H169824 7.402 5.063 4.654 -0.5310 -0.6397 -0.4192 37750TIP3 H269825 7.388 5.187 4.567 1.4245 1.3964 2.0167 37751TIP3 OH269826 4.246 1.806 1.804 0.3320 -0.0512 0.5094 37751TIP3 H169827 4.189 1.830 1.732 -0.4855 1.9352 1.7398 37751TIP3 H269828 4.187 1.774 1.873 1.1429 -2.5566 0.1692 37752TIP3 OH269829 0.655 11.331 3.308 0.4652 0.1418 -0.1430 37752TIP3 H169830 0.739 11.292 3.284 0.9686 0.2297 1.3956 37752TIP3 H269831 0.601 11.257 3.337 0.4968 0.2463 0.1911 37753TIP3 OH269832 1.324 1.587 1.616 -0.0170 -0.4017 0.1841 37753TIP3 H169833 1.345 1.602 1.708 -0.6580 -1.4934 0.5208 37753TIP3 H269834 1.405 1.552 1.579 -0.7741 -3.4847 1.2068 37754TIP3 OH269835 3.394 0.860 3.261 -0.7313 -0.4131 -0.1811 37754TIP3 H169836 3.433 0.933 3.214 -0.3659 -1.3830 -1.4357 37754TIP3 H269837 3.470 0.811 3.295 -0.8211 -1.6707 -1.6566 37755TIP3 OH269838 0.191 6.764 4.861 0.2859 -0.4529 0.4368 37755TIP3 H169839 0.238 6.681 4.865 -1.8258 -1.6869 1.2027 37755TIP3 H269840 0.101 6.742 4.885 -0.0158 2.3369 2.3624 37756TIP3 OH269841 5.443 3.768 5.166 0.4049 0.4693 -0.1888 37756TIP3 H169842 5.366 3.748 5.113 1.2590 2.9919 -2.6571 37756TIP3 H269843 5.452 3.694 5.226 -2.3032 -1.2089 -1.6941 37757TIP3 OH269844 9.118 0.668 2.619 -0.2087 0.0693 0.0886 37757TIP3 H169845 9.067 0.587 2.619 -0.7900 0.4240 0.8212 37757TIP3 H269846 9.117 0.697 2.711 -0.3456 1.1126 -0.2299 37758TIP3 OH269847 10.210 8.387 0.968 -0.2276 -0.3819 0.8836 37758TIP3 H169848 10.169 8.326 1.029 1.7420 -1.1902 1.4864 37758TIP3 H269849 10.242 8.332 0.896 -3.0084 0.6228 -1.2762 37759TIP3 OH269850 1.975 3.803 3.519 0.0972 -0.1019 0.4309 37759TIP3 H169851 2.023 3.885 3.516 0.7670 -0.5109 -1.3783 37759TIP3 H269852 2.042 3.735 3.508 -0.5048 -0.8674 1.3587 37760TIP3 OH269853 5.323 1.836 1.332 0.1089 -0.4333 0.3724 37760TIP3 H169854 5.382 1.762 1.319 -1.8947 -1.8622 -1.3806 37760TIP3 H269855 5.237 1.795 1.342 -0.9315 1.6409 0.4307 37761TIP3 OH269856 0.347 2.908 2.189 0.4654 0.1009 -0.0918 37761TIP3 H169857 0.373 2.823 2.156 0.4571 -0.5190 1.3888 37761TIP3 H269858 0.286 2.942 2.124 -0.0987 -1.3496 -0.3566 37762TIP3 OH269859 8.789 0.093 2.453 -0.0467 0.0710 -0.1019 37762TIP3 H169860 8.718 0.152 2.479 -0.8506 -0.6028 -0.7083 37762TIP3 H269861 8.825 0.061 2.535 0.4134 1.3919 0.2406 37763TIP3 OH269862 2.037 5.060 0.602 0.5523 0.1078 -0.2917 37763TIP3 H169863 2.096 5.009 0.547 -0.7114 0.4127 -2.0208 37763TIP3 H269864 1.961 5.003 0.615 1.1486 -0.2883 1.9212 37764TIP3 OH269865 3.069 4.427 2.969 -0.5844 0.4042 0.1594 37764TIP3 H169866 2.997 4.377 3.008 -0.0414 -0.4641 0.0931 37764TIP3 H269867 3.141 4.417 3.031 0.3719 -1.2026 -1.1164 37765TIP3 OH269868 10.707 0.164 3.383 -0.2366 -0.1768 -0.0366 37765TIP3 H169869 10.762 0.218 3.440 0.1294 -0.3504 -0.2252 37765TIP3 H269870 10.655 0.228 3.334 -0.9694 -0.0382 0.8941 37766TIP3 OH269871 5.461 8.926 4.008 0.3910 -0.3024 -0.3711 37766TIP3 H169872 5.491 8.976 3.933 1.3475 0.8830 0.7640 37766TIP3 H269873 5.429 8.992 4.070 -0.4198 -1.2559 0.2642 37767TIP3 OH269874 7.037 3.545 13.489 0.7898 -0.7731 -0.0073 37767TIP3 H169875 7.079 3.461 13.470 2.4387 0.1145 -0.3863 37767TIP3 H269876 7.060 3.601 13.416 -0.2901 0.0304 0.2502 37768TIP3 OH269877 7.907 4.116 2.050 -0.1457 0.1326 -0.2146 37768TIP3 H169878 7.847 4.136 1.978 0.4259 2.3507 -0.1560 37768TIP3 H269879 7.981 4.073 2.008 0.0087 1.0539 -0.9204 37769TIP3 OH269880 4.322 9.021 2.435 0.1814 0.1451 -0.3802 37769TIP3 H169881 4.348 9.077 2.362 1.1950 -0.6713 -0.6736 37769TIP3 H269882 4.370 9.057 2.510 -0.2821 0.5278 -0.2587 37770TIP3 OH269883 10.012 5.498 0.652 -0.2984 -0.1885 -0.5751 37770TIP3 H169884 9.920 5.517 0.637 -0.3191 0.5741 0.3985 37770TIP3 H269885 10.056 5.526 0.573 -0.6395 1.6012 -0.1749 37771TIP3 OH269886 1.858 5.470 3.592 -0.4436 0.4416 0.0942 37771TIP3 H169887 1.947 5.469 3.627 0.2862 -0.7216 -1.6632 37771TIP3 H269888 1.862 5.528 3.516 -0.9944 -0.1637 -0.4141 37772TIP3 OH269889 10.923 4.653 2.871 -0.0309 0.4769 -0.1603 37772TIP3 H169890 10.923 4.747 2.888 2.4845 0.1658 2.2897 37772TIP3 H269891 11.000 4.620 2.917 0.0973 -2.5914 -2.2240 37773TIP3 OH269892 10.940 9.160 13.093 0.2378 -0.0079 0.1900 37773TIP3 H169893 10.920 9.175 13.000 0.8356 0.7219 0.1711 37773TIP3 H269894 10.880 9.090 13.119 1.0396 -1.2583 -1.1311 37774TIP3 OH269895 4.297 0.793 3.942 -0.0535 0.3150 -0.0315 37774TIP3 H169896 4.237 0.759 3.875 -0.1509 0.8677 -0.2314 37774TIP3 H269897 4.334 0.872 3.903 0.5900 0.1392 0.2091 37775TIP3 OH269898 2.176 3.777 12.259 0.5924 0.1841 0.5506 37775TIP3 H169899 2.253 3.738 12.218 0.8594 -0.0797 1.2789 37775TIP3 H269900 2.185 3.754 12.352 -0.5743 -0.2072 0.5805 37776TIP3 OH269901 1.085 7.750 1.522 0.5366 0.1062 -0.1113 37776TIP3 H169902 1.020 7.779 1.458 -0.9863 0.8144 1.6384 37776TIP3 H269903 1.046 7.673 1.563 0.2304 1.1616 1.7001 37777TIP3 OH269904 6.868 3.245 3.093 0.1716 -0.2379 0.6767 37777TIP3 H169905 6.799 3.288 3.042 0.4546 0.6320 1.0100 37777TIP3 H269906 6.950 3.282 3.058 0.4251 -0.6007 0.8863 37778TIP3 OH269907 4.727 9.392 4.108 1.1070 0.4877 0.4410 37778TIP3 H169908 4.729 9.336 4.186 1.3458 0.5944 0.5121 37778TIP3 H269909 4.797 9.455 4.122 2.7169 -0.9058 -0.9211 37779TIP3 OH269910 5.364 6.316 4.309 0.3326 0.4507 -0.4543 37779TIP3 H169911 5.392 6.398 4.267 1.0372 1.1625 1.3045 37779TIP3 H269912 5.338 6.259 4.236 1.0190 1.7902 -1.7996 37780TIP3 OH269913 3.583 3.333 0.920 -0.1472 -0.7374 -0.0080 37780TIP3 H169914 3.665 3.307 0.963 0.7809 0.6215 -0.8734 37780TIP3 H269915 3.572 3.268 0.851 0.0782 -1.0720 0.2669 37781TIP3 OH269916 1.137 9.356 10.077 -0.1423 0.0597 -0.2386 37781TIP3 H169917 1.213 9.319 10.034 1.8711 0.0349 2.9983 37781TIP3 H269918 1.095 9.282 10.120 0.8774 0.6641 1.9334 37782TIP3 OH269919 9.076 1.219 1.468 -0.1429 0.1948 -0.4157 37782TIP3 H169920 9.123 1.170 1.536 0.3184 0.1938 -0.7288 37782TIP3 H269921 9.127 1.205 1.389 0.9009 2.3940 -0.2307 37783TIP3 OH269922 5.644 7.653 13.355 -0.1222 0.2350 -0.2009 37783TIP3 H169923 5.709 7.657 13.424 -0.4116 -1.5644 0.2335 37783TIP3 H269924 5.694 7.662 13.274 0.4612 0.3912 0.1739 37784TIP3 OH269925 1.073 3.234 4.418 0.1874 -0.6739 0.2718 37784TIP3 H169926 0.979 3.226 4.403 0.4108 1.2420 -3.1118 37784TIP3 H269927 1.082 3.300 4.486 -0.9196 0.2023 -0.4138 37785TIP3 OH269928 10.487 5.910 2.921 -0.4363 -0.0284 0.4349 37785TIP3 H169929 10.410 5.965 2.906 -0.9887 -0.8312 0.3088 37785TIP3 H269930 10.480 5.883 3.013 -0.4510 -0.3252 0.3467 37786TIP3 OH269931 1.902 9.239 11.411 0.0771 0.0438 -0.0830 37786TIP3 H169932 1.923 9.215 11.501 -0.2959 -2.2644 -0.5475 37786TIP3 H269933 1.950 9.176 11.357 -1.7680 -0.3211 -1.3926 37787TIP3 OH269934 3.226 5.398 2.378 -0.2946 -0.1527 -0.6731 37787TIP3 H169935 3.293 5.407 2.446 -0.0615 -0.3251 -0.8726 37787TIP3 H269936 3.166 5.471 2.392 1.7547 2.0766 -2.5165 37788TIP3 OH269937 1.326 0.846 2.521 0.5108 -0.1986 0.0696 37788TIP3 H169938 1.232 0.864 2.531 0.1103 -1.9192 -0.1360 37788TIP3 H269939 1.351 0.892 2.441 -0.3528 -0.3300 -0.2870 37789TIP3 OH269940 10.385 0.443 2.019 0.4155 -0.1555 0.2186 37789TIP3 H169941 10.340 0.429 1.935 -1.5746 -1.4387 1.3920 37789TIP3 H269942 10.364 0.533 2.043 0.9188 0.1892 -0.5899 37790TIP3 OH269943 2.800 3.450 3.031 -0.2787 -0.0040 0.0754 37790TIP3 H169944 2.720 3.415 3.070 -0.9496 0.6155 -0.7093 37790TIP3 H269945 2.771 3.492 2.950 0.4669 2.4150 0.9845 37791TIP3 OH269946 4.474 0.645 4.191 -0.5082 -0.2161 -0.2662 37791TIP3 H169947 4.460 0.711 4.124 1.6239 0.4265 -0.1327 37791TIP3 H269948 4.397 0.587 4.184 -0.7692 0.3260 -2.6442 37792TIP3 OH269949 3.592 10.163 1.980 0.5042 -0.3862 -0.7098 37792TIP3 H169950 3.666 10.152 1.921 0.5959 -1.9141 -0.3518 37792TIP3 H269951 3.632 10.184 2.064 0.4002 1.1883 -1.0302 37793TIP3 OH269952 5.796 6.213 0.671 0.0569 -0.5479 -0.0044 37793TIP3 H169953 5.777 6.307 0.666 1.9142 -0.1686 -0.4946 37793TIP3 H269954 5.746 6.174 0.600 -0.3906 0.1230 -0.0638 37794TIP3 OH269955 5.701 10.640 3.613 -0.2847 -0.3110 0.0113 37794TIP3 H169956 5.689 10.587 3.534 0.6903 -0.2673 -0.1866 37794TIP3 H269957 5.654 10.594 3.681 1.4324 -2.0568 0.0970 37795TIP3 OH269958 8.433 9.984 3.733 -0.2641 0.0071 0.3841 37795TIP3 H169959 8.376 9.909 3.749 -1.0866 0.6028 0.3140 37795TIP3 H269960 8.377 10.060 3.747 0.3451 0.5985 -0.3023 37796TIP3 OH269961 6.562 9.609 4.892 0.5536 0.5715 -0.0867 37796TIP3 H169962 6.543 9.689 4.941 -0.2727 -0.3048 1.0545 37796TIP3 H269963 6.484 9.596 4.837 0.2386 -0.0057 0.4922 37797TIP3 OH269964 9.111 1.915 3.477 -0.4721 -0.0457 -0.2697 37797TIP3 H169965 9.083 1.846 3.416 -0.5643 1.0110 -1.4687 37797TIP3 H269966 9.207 1.913 3.472 -0.4435 -0.6033 0.3207 37798TIP3 OH269967 8.277 2.242 3.307 -0.0138 0.2213 0.1646 37798TIP3 H169968 8.245 2.327 3.275 1.2569 0.5723 -0.2258 37798TIP3 H269969 8.372 2.247 3.297 0.0198 -1.6182 -0.7408 37799TIP3 OH269970 7.501 9.846 9.146 -0.2834 -0.2490 -0.3441 37799TIP3 H169971 7.450 9.897 9.209 -0.4072 -0.0903 -0.5706 37799TIP3 H269972 7.496 9.756 9.179 0.5451 -0.0117 0.4565 37800TIP3 OH269973 7.000 5.110 0.702 0.0118 0.2033 -0.2008 37800TIP3 H169974 6.932 5.044 0.687 -0.7822 0.6778 1.1375 37800TIP3 H269975 7.064 5.095 0.633 -1.2463 -0.5332 -1.2396 37801TIP3 OH269976 9.572 3.269 1.772 0.9011 0.3863 -0.0883 37801TIP3 H169977 9.581 3.294 1.863 0.3992 2.0186 -0.4701 37801TIP3 H269978 9.619 3.185 1.766 -1.7211 -1.4230 2.3219 37802TIP3 OH269979 10.831 8.470 10.309 0.0952 -0.0080 -0.4098 37802TIP3 H169980 10.925 8.483 10.317 0.1001 -0.4233 0.3178 37802TIP3 H269981 10.818 8.437 10.220 0.5241 0.9657 -0.8560 37803TIP3 OH269982 2.293 5.276 1.063 0.1481 -0.1452 0.2096 37803TIP3 H169983 2.352 5.351 1.054 0.0009 -0.2251 -1.9678 37803TIP3 H269984 2.351 5.203 1.084 0.5934 0.1233 -0.0732 37804TIP3 OH269985 10.942 9.758 4.493 0.0918 0.0333 -0.2130 37804TIP3 H169986 10.918 9.851 4.488 -3.8889 -0.7429 0.7807 37804TIP3 H269987 10.975 9.746 4.582 1.2172 0.5838 -0.5472 37805TIP3 OH269988 1.160 0.206 5.151 0.2809 0.3989 -0.1727 37805TIP3 H169989 1.196 0.292 5.131 1.8907 -0.1482 0.2396 37805TIP3 H269990 1.068 0.223 5.174 0.2374 1.8332 -1.2948 37806TIP3 OH269991 5.323 4.472 0.662 -0.3288 -0.0634 0.4662 37806TIP3 H169992 5.325 4.563 0.634 -0.0455 0.1648 1.2114 37806TIP3 H269993 5.241 4.462 0.709 -0.6563 -0.3644 -0.1548 37807TIP3 OH269994 9.109 4.380 2.625 -0.2627 -0.3308 0.1086 37807TIP3 H169995 9.067 4.396 2.710 -0.5461 -0.9652 0.0942 37807TIP3 H269996 9.046 4.325 2.578 0.0260 -0.2249 -0.4035 37808TIP3 OH269997 0.079 5.295 2.049 -0.1771 0.1859 0.0181 37808TIP3 H169998 0.012 5.290 2.118 1.0822 0.0070 1.2732 37808TIP3 H269999 0.150 5.345 2.089 0.1435 1.0300 -1.5524 37809TIP3 OH270000 7.000 1.207 3.624 0.0900 -0.5622 -0.2100 37809TIP3 H170001 6.937 1.202 3.696 0.8964 -0.0250 0.5603 37809TIP3 H270002 6.955 1.169 3.549 -0.8856 -0.8412 0.5050 37810TIP3 OH270003 5.707 4.061 4.034 -0.0618 -0.0747 0.6200 37810TIP3 H170004 5.633 4.009 4.005 -1.1898 0.0023 3.1389 37810TIP3 H270005 5.736 4.020 4.115 3.1406 -0.4897 -0.5822 37811TIP3 OH270006 3.172 3.366 4.285 0.1967 0.3787 -0.2118 37811TIP3 H170007 3.223 3.441 4.255 1.7421 -1.0679 -1.4145 37811TIP3 H270008 3.208 3.345 4.371 0.2864 0.5664 -0.2033 37812TIP3 OH270009 6.052 9.628 3.866 -0.0394 -0.0404 0.0261 37812TIP3 H170010 6.052 9.606 3.773 -1.7374 -0.4501 0.0807 37812TIP3 H270011 6.036 9.544 3.911 0.5234 0.1885 0.6669 37813TIP3 OH270012 5.310 8.824 10.929 -0.1939 0.4675 0.7314 37813TIP3 H170013 5.400 8.797 10.911 -0.7362 -0.6305 -0.4946 37813TIP3 H270014 5.319 8.901 10.985 1.4893 0.0649 1.0746 37814TIP3 OH270015 0.278 2.818 4.593 -0.5148 0.5776 0.2004 37814TIP3 H170016 0.357 2.871 4.592 1.1540 -1.7786 -0.7947 37814TIP3 H270017 0.308 2.728 4.582 -3.0242 -0.9154 3.5821 37815TIP3 OH270018 5.231 7.382 4.456 0.7171 0.2066 -0.4285 37815TIP3 H170019 5.171 7.435 4.508 -1.2360 0.0689 -2.3675 37815TIP3 H270020 5.281 7.332 4.520 0.8805 2.5197 1.3707 37816TIP3 OH270021 7.577 9.201 3.565 0.2307 0.2305 -0.1237 37816TIP3 H170022 7.599 9.184 3.657 0.6535 -0.3348 -0.3223 37816TIP3 H270023 7.536 9.120 3.535 -0.0033 0.4511 -0.4062 37817TIP3 OH270024 0.344 10.839 2.164 -0.0134 0.2959 0.0181 37817TIP3 H170025 0.291 10.914 2.138 0.3754 0.8668 0.8180 37817TIP3 H270026 0.397 10.871 2.237 1.4081 -0.2491 -0.7258 37818TIP3 OH270027 7.279 2.633 0.871 -0.0316 -0.6137 -0.2601 37818TIP3 H170028 7.235 2.707 0.913 -0.2903 -1.4124 0.9433 37818TIP3 H270029 7.226 2.613 0.794 1.5687 2.1754 -2.2169 37819TIP3 OH270030 6.234 9.009 4.658 0.5426 -0.5390 0.1519 37819TIP3 H170031 6.193 8.988 4.574 2.4187 1.6466 -1.4564 37819TIP3 H270032 6.172 9.067 4.702 1.0385 1.2617 -1.4220 37820TIP3 OH270033 3.646 6.405 5.024 -0.0471 -0.3719 -0.1759 37820TIP3 H170034 3.645 6.498 5.048 0.8491 -0.7492 1.5275 37820TIP3 H270035 3.713 6.367 5.082 -0.9075 -2.1981 -0.3352 37821TIP3 OH270036 3.484 5.742 10.042 0.0698 0.3046 0.2113 37821TIP3 H170037 3.445 5.821 10.004 -1.9240 -1.3313 -1.3640 37821TIP3 H270038 3.411 5.698 10.085 1.2390 -0.5040 1.4492 37822TIP3 OH270039 10.036 10.165 1.504 -0.2498 0.2275 0.2180 37822TIP3 H170040 9.983 10.209 1.437 -0.0524 0.3790 0.1585 37822TIP3 H270041 10.117 10.142 1.458 -1.3696 -2.6433 -0.5291 37823TIP3 OH270042 7.759 3.173 4.593 0.3156 0.7891 -0.0148 37823TIP3 H170043 7.765 3.267 4.608 0.9497 0.7090 0.2617 37823TIP3 H270044 7.683 3.145 4.645 1.2577 0.8462 1.4653 37824TIP3 OH270045 2.323 7.249 4.426 -0.0530 0.1701 0.0350 37824TIP3 H170046 2.268 7.292 4.491 -1.4589 2.0621 -2.2576 37824TIP3 H270047 2.272 7.250 4.346 1.5582 -2.1783 -1.1465 37825TIP3 OH270048 4.963 4.395 4.791 0.6715 -0.2264 -0.6410 37825TIP3 H170049 5.026 4.357 4.729 -0.0973 -0.8847 -1.0283 37825TIP3 H270050 4.925 4.319 4.836 -3.0867 -0.2792 -3.4909 37826TIP3 OH270051 7.519 9.607 11.784 0.1179 -0.3228 0.2474 37826TIP3 H170052 7.534 9.513 11.783 1.8558 -0.0627 -0.3833 37826TIP3 H270053 7.445 9.620 11.725 0.5842 -1.1877 -0.5589 37827TIP3 OH270054 4.874 1.807 2.704 0.1690 0.0556 0.7188 37827TIP3 H170055 4.810 1.735 2.705 -0.4881 0.3925 -2.7140 37827TIP3 H270056 4.821 1.886 2.711 0.7139 0.2850 2.5544 37828TIP3 OH270057 10.492 10.550 1.305 -0.3280 -0.3704 0.5392 37828TIP3 H170058 10.417 10.606 1.285 -0.7308 -0.7169 1.0523 37828TIP3 H270059 10.568 10.606 1.290 -0.5504 -0.6415 -2.1458 37829TIP3 OH270060 10.133 7.600 3.997 0.1313 -0.0902 -0.1950 37829TIP3 H170061 10.093 7.541 3.934 1.2912 -1.1725 0.0465 37829TIP3 H270062 10.108 7.688 3.967 0.6148 -0.5710 -2.1337 37830TIP3 OH270063 2.377 1.029 12.305 0.1537 -0.3582 -0.0283 37830TIP3 H170064 2.374 1.118 12.340 -1.0487 -0.7500 0.9495 37830TIP3 H270065 2.340 1.036 12.217 -1.5355 -0.1256 0.6605 37831TIP3 OH270066 2.523 10.744 1.067 0.0105 -0.2853 0.3683 37831TIP3 H170067 2.599 10.704 1.109 0.9419 -0.2461 -1.1885 37831TIP3 H270068 2.487 10.675 1.011 -0.5820 -0.0388 0.4356 37832TIP3 OH270069 9.577 6.492 10.507 -0.4996 0.2593 -0.6179 37832TIP3 H170070 9.491 6.533 10.517 -0.1422 0.7594 0.6672 37832TIP3 H270071 9.612 6.528 10.426 -2.3421 -1.5746 -2.3360 37833TIP3 OH270072 10.206 10.547 1.908 -0.1950 -0.1658 0.4205 37833TIP3 H170073 10.199 10.643 1.913 2.1350 0.0865 0.1064 37833TIP3 H270074 10.116 10.516 1.905 -1.0215 1.9531 1.6275 37834TIP3 OH270075 3.065 1.800 2.172 0.3726 -0.4120 0.1375 37834TIP3 H170076 3.030 1.881 2.135 -2.2261 -1.0387 1.0241 37834TIP3 H270077 3.157 1.820 2.190 0.1674 1.8567 -0.9679 37835TIP3 OH270078 10.806 3.236 1.228 0.6717 -0.2549 0.0788 37835TIP3 H170079 10.794 3.330 1.240 1.5081 -0.1376 0.0252 37835TIP3 H270080 10.898 3.221 1.247 0.6820 -0.9716 -0.5028 37836TIP3 OH270081 7.014 7.740 10.982 0.3744 0.0134 0.3661 37836TIP3 H170082 6.981 7.794 11.055 0.8483 1.5407 -0.5111 37836TIP3 H270083 7.093 7.786 10.953 -0.7420 0.4346 -2.2303 37837TIP3 OH270084 5.279 2.231 12.031 0.3715 -0.1971 0.5472 37837TIP3 H170085 5.197 2.245 11.984 0.5634 -1.8508 -0.3581 37837TIP3 H270086 5.256 2.240 12.123 -0.8454 -0.6192 0.3054 37838TIP3 OH270087 2.808 1.817 13.183 -0.2344 0.2180 -1.1286 37838TIP3 H170088 2.888 1.852 13.145 -1.2332 2.1093 -1.5777 37838TIP3 H270089 2.834 1.733 13.221 2.0844 1.0847 -0.6898 37839TIP3 OH270090 1.486 3.023 -0.004 -0.7092 -0.4476 0.4446 37839TIP3 H170091 1.509 3.010 0.088 -0.3057 0.2956 0.4554 37839TIP3 H270092 1.499 3.117 -0.019 0.0574 -0.7026 -0.5897 37840TIP3 OH270093 9.282 2.580 3.702 0.1387 -0.9921 0.1512 37840TIP3 H170094 9.311 2.491 3.678 0.7816 -0.8317 0.3043 37840TIP3 H270095 9.297 2.631 3.623 1.6183 -0.6091 0.6448 37841TIP3 OH270096 8.907 0.940 2.373 0.8081 -0.3549 0.0225 37841TIP3 H170097 8.869 0.937 2.461 -0.3628 1.0059 -0.4073 37841TIP3 H270098 8.999 0.918 2.386 0.6237 -0.3029 1.5742 37842TIP3 OH270099 8.753 1.067 11.982 0.2806 0.2978 -0.3193 37842TIP3 H170100 8.795 1.057 12.068 0.4566 1.0893 -0.3038 37842TIP3 H270101 8.815 1.027 11.921 0.2545 -0.0754 -0.1074 37843TIP3 OH270102 7.478 1.013 4.167 -0.2553 0.4534 -0.6355 37843TIP3 H170103 7.569 1.042 4.170 -0.3126 0.6015 -0.1937 37843TIP3 H270104 7.456 0.994 4.258 -0.6120 0.2425 -0.7630 37844TIP3 OH270105 11.604 2.485 1.201 -0.5834 0.0063 -0.1912 37844TIP3 H170106 11.526 2.455 1.247 -0.8289 0.1781 -0.4845 37844TIP3 H270107 11.573 2.503 1.112 0.0694 -1.2072 -0.6901 37845TIP3 OH270108 8.435 1.266 13.380 0.3517 -0.6010 -0.1550 37845TIP3 H170109 8.502 1.334 13.388 -0.9823 0.8460 -0.7896 37845TIP3 H270110 8.364 1.296 13.437 -0.6536 -0.9482 -1.1830 37846TIP3 OH270111 6.909 11.236 3.684 -0.1127 -0.5721 0.3672 37846TIP3 H170112 6.955 11.216 3.603 -2.1327 0.8186 -1.2347 37846TIP3 H270113 6.977 11.235 3.751 1.6850 -1.4774 -1.3615 37847TIP3 OH270114 4.956 9.149 1.743 -0.5447 -0.2057 0.3135 37847TIP3 H170115 5.051 9.136 1.739 -0.6627 -1.0557 -0.3978 37847TIP3 H270116 4.924 9.112 1.660 -1.4589 0.4123 0.3752 37848TIP3 OH270117 3.570 2.598 0.698 -0.2282 -0.4573 -0.2438 37848TIP3 H170118 3.616 2.542 0.760 0.1858 -0.8017 -0.8611 37848TIP3 H270119 3.595 2.565 0.612 -2.1744 -1.1155 -0.6075 37849TIP3 OH270120 7.083 2.377 4.063 -0.3409 0.3165 0.6534 37849TIP3 H170121 7.039 2.295 4.041 1.7304 -0.3577 -1.3695 37849TIP3 H270122 7.154 2.353 4.121 0.8811 0.4617 -0.7188 37850TIP3 OH270123 3.590 3.824 13.258 0.1208 -0.3534 0.0468 37850TIP3 H170124 3.532 3.862 13.324 1.0733 -0.9506 1.2804 37850TIP3 H270125 3.540 3.751 13.222 0.2053 -1.1039 1.3692 37851TIP3 OH270126 0.242 7.560 1.594 -0.1019 0.5764 0.7437 37851TIP3 H170127 0.166 7.568 1.536 0.1992 -0.2229 0.2137 37851TIP3 H270128 0.215 7.603 1.675 -0.6936 1.3286 0.1673 37852TIP3 OH270129 6.147 1.634 2.975 0.1522 -0.7593 -0.0799 37852TIP3 H170130 6.051 1.636 2.981 0.0707 0.3820 -1.2519 37852TIP3 H270131 6.172 1.726 2.967 1.1285 -1.1662 -2.2803 37853TIP3 OH270132 7.082 4.300 11.805 0.5008 -0.3310 0.6979 37853TIP3 H170133 7.093 4.393 11.783 -0.3750 0.0666 1.8050 37853TIP3 H270134 7.095 4.297 11.900 -0.1208 -1.2335 0.7627 37854TIP3 OH270135 7.154 9.112 1.801 -0.4398 0.2024 0.4814 37854TIP3 H170136 7.155 9.202 1.769 -0.3192 0.3941 0.9984 37854TIP3 H270137 7.213 9.065 1.743 0.2956 0.6868 0.8193 37855TIP3 OH270138 3.889 7.991 1.934 0.7095 0.4879 -0.2395 37855TIP3 H170139 3.932 8.066 1.974 -0.6604 1.8336 -1.1628 37855TIP3 H270140 3.883 7.926 2.004 1.7294 1.3209 0.6439 37856TIP3 OH270141 6.900 10.266 3.218 0.4112 0.2190 0.4952 37856TIP3 H170142 6.965 10.305 3.159 -0.3466 -0.9701 -1.1646 37856TIP3 H270143 6.948 10.197 3.264 1.3211 1.9043 2.2550 37857TIP3 OH270144 5.026 0.221 2.209 0.0812 0.0149 -0.2642 37857TIP3 H170145 5.069 0.256 2.130 0.6368 -0.6392 -0.2584 37857TIP3 H270146 4.973 0.148 2.177 0.7186 -0.5879 0.0263 37858TIP3 OH270147 7.143 2.471 2.579 0.5276 0.0423 -0.1806 37858TIP3 H170148 7.187 2.442 2.659 0.9471 0.5654 -0.2165 37858TIP3 H270149 7.207 2.527 2.536 0.9278 -1.4731 -1.6816 37859TIP3 OH270150 4.461 7.568 0.980 -0.4398 -0.2695 0.1070 37859TIP3 H170151 4.502 7.548 1.065 -2.4516 0.6749 1.3778 37859TIP3 H270152 4.450 7.663 0.981 0.8084 -0.0502 -1.8999 37860TIP3 OH270153 4.175 1.803 2.662 0.2356 -0.1055 0.2554 37860TIP3 H170154 4.112 1.871 2.683 -1.1369 -0.9553 -0.9322 37860TIP3 H270155 4.130 1.746 2.600 1.2971 -2.1547 1.2546 37861TIP3 OH270156 4.225 9.216 4.772 0.2422 -0.0286 0.2221 37861TIP3 H170157 4.233 9.310 4.759 1.4526 -0.0957 0.4268 37861TIP3 H270158 4.134 9.196 4.746 0.3562 0.9835 -1.0678 37862TIP3 OH270159 2.269 6.670 10.458 -0.6532 0.4594 0.5641 37862TIP3 H170160 2.359 6.637 10.450 -0.5195 0.5238 1.6317 37862TIP3 H270161 2.271 6.754 10.413 -0.4121 0.0558 -0.1974 37863TIP3 OH270162 9.082 1.562 12.969 -0.3936 -0.1367 -0.4734 37863TIP3 H170163 9.065 1.494 13.034 1.3753 -1.0145 -0.8762 37863TIP3 H270164 9.140 1.624 13.014 -1.6658 0.9277 -0.2413 37864TIP3 OH270165 8.266 7.395 11.068 -0.1620 -0.4544 -0.3777 37864TIP3 H170166 8.220 7.312 11.053 -0.9873 0.2848 -2.1280 37864TIP3 H270167 8.196 7.460 11.078 0.4827 0.3269 -0.8172 37865TIP3 OH270168 3.766 6.447 1.021 0.6269 -0.3124 -0.0930 37865TIP3 H170169 3.704 6.497 0.968 0.1810 -0.9005 -0.1333 37865TIP3 H270170 3.837 6.509 1.039 0.2717 0.2157 -0.4695 37866TIP3 OH270171 7.607 0.812 2.226 0.2710 0.0857 0.2396 37866TIP3 H170172 7.533 0.753 2.212 0.3042 0.0274 0.3106 37866TIP3 H270173 7.684 0.757 2.214 0.3137 -0.3506 2.1998 37867TIP3 OH270174 1.126 4.519 4.018 0.0744 -0.0070 0.2054 37867TIP3 H170175 1.037 4.500 3.989 -0.1094 1.4500 -0.2832 37867TIP3 H270176 1.167 4.563 3.943 1.5642 -1.5871 0.0353 37868TIP3 OH270177 3.075 9.177 0.567 0.3751 0.6298 -0.4421 37868TIP3 H170178 3.119 9.187 0.651 -0.5603 -0.8192 0.2665 37868TIP3 H270179 3.032 9.091 0.572 2.1030 -0.5341 -3.2339 37869TIP3 OH270180 11.461 5.715 2.307 -0.1736 -0.0085 0.4514 37869TIP3 H170181 11.375 5.677 2.290 -1.7433 2.8232 1.2553 37869TIP3 H270182 11.523 5.645 2.289 -2.5604 -1.8179 -1.3416 37870TIP3 OH270183 6.515 1.710 1.257 0.2610 0.0150 -0.0455 37870TIP3 H170184 6.517 1.793 1.209 -0.9654 -0.1498 -0.4126 37870TIP3 H270185 6.601 1.705 1.300 0.4083 1.3957 -0.1371 37871TIP3 OH270186 2.802 2.922 12.961 -0.1094 -0.1247 -0.4765 37871TIP3 H170187 2.829 2.993 13.020 -0.1368 -0.0951 -0.5000 37871TIP3 H270188 2.884 2.883 12.932 -0.0759 0.1831 -0.8113 37872TIP3 OH270189 11.374 7.499 4.405 -0.2532 -0.1552 0.8114 37872TIP3 H170190 11.350 7.584 4.370 -4.6120 -1.0172 1.1614 37872TIP3 H270191 11.367 7.508 4.500 0.5570 -0.6057 0.9283 37873TIP3 OH270192 1.665 3.327 1.285 -0.0389 -0.1145 -0.1684 37873TIP3 H170193 1.761 3.332 1.275 -0.1218 -1.8678 -2.8474 37873TIP3 H270194 1.633 3.407 1.242 0.1691 0.0670 0.0060 37874TIP3 OH270195 7.972 10.900 2.720 -0.0535 -0.6325 -0.0152 37874TIP3 H170196 7.890 10.905 2.769 -0.6304 -0.2470 -0.9982 37874TIP3 H270197 7.974 10.810 2.686 -0.4331 -0.4226 -0.6008 37875TIP3 OH270198 5.227 6.302 1.791 -0.1825 -0.6441 0.4157 37875TIP3 H170199 5.310 6.253 1.785 1.0302 1.3449 0.0120 37875TIP3 H270200 5.230 6.362 1.717 -2.3780 -1.0089 -0.0191 37876TIP3 OH270201 6.730 10.625 3.506 0.5370 -0.2586 -0.2135 37876TIP3 H170202 6.734 10.533 3.531 -0.2183 -0.0288 0.8420 37876TIP3 H270203 6.784 10.631 3.428 1.8474 -1.3060 0.5667 37877TIP3 OH270204 6.750 2.380 4.404 0.1828 1.0509 -0.5963 37877TIP3 H170205 6.680 2.390 4.339 0.0621 -0.6986 -0.7852 37877TIP3 H270206 6.711 2.324 4.472 1.6718 -0.8272 -1.2069 37878TIP3 OH270207 10.653 5.246 2.381 0.0042 0.5156 0.4661 37878TIP3 H170208 10.702 5.200 2.313 -0.2878 0.1626 0.4928 37878TIP3 H270209 10.697 5.223 2.463 0.1272 0.6405 0.4356 37879TIP3 OH270210 9.798 1.148 11.144 -0.6731 0.0335 0.0481 37879TIP3 H170211 9.860 1.162 11.072 -1.6113 0.6955 -0.6633 37879TIP3 H270212 9.764 1.235 11.164 -0.6888 -0.1963 1.0737 37880TIP3 OH270213 5.777 8.608 1.808 -0.7559 -0.1549 0.3628 37880TIP3 H170214 5.868 8.602 1.837 -0.8873 1.1487 1.1534 37880TIP3 H270215 5.741 8.520 1.820 1.2571 -1.7008 -3.2208 37881TIP3 OH270216 8.073 3.116 3.604 -0.2051 -0.0179 -0.0979 37881TIP3 H170217 8.045 3.203 3.633 -0.5815 0.1668 -0.9718 37881TIP3 H270218 8.104 3.073 3.683 -0.1118 0.8757 0.3678 37882TIP3 OH270219 3.899 5.247 0.827 0.3416 0.2555 0.1426 37882TIP3 H170220 3.956 5.322 0.813 1.5670 -0.8736 -1.2734 37882TIP3 H270221 3.900 5.200 0.744 0.0767 -1.6339 1.1427 37883TIP3 OH270222 9.524 4.714 0.992 -0.4049 0.1446 0.0368 37883TIP3 H170223 9.609 4.672 0.996 -0.0405 0.8639 -0.0372 37883TIP3 H270224 9.506 4.741 1.082 -0.8078 -0.4886 0.1529 37884TIP3 OH270225 7.464 5.365 2.927 0.0652 0.0139 0.0905 37884TIP3 H170226 7.391 5.397 2.875 1.1949 -0.0849 -1.6447 37884TIP3 H270227 7.473 5.430 2.997 -0.6856 0.8838 -0.5880 37885TIP3 OH270228 10.805 10.039 0.764 0.0523 0.2340 -0.0246 37885TIP3 H170229 10.791 9.958 0.813 -1.0871 1.4259 1.7458 37885TIP3 H270230 10.719 10.061 0.727 0.2300 0.8800 -0.0750 37886TIP3 OH270231 4.505 1.299 4.063 0.2497 0.9734 0.4016 37886TIP3 H170232 4.575 1.349 4.104 1.5619 1.0162 -1.7657 37886TIP3 H270233 4.492 1.341 3.978 -0.0572 -1.0826 -0.6155 37887TIP3 OH270234 0.713 8.449 1.756 -0.0621 0.5365 0.4776 37887TIP3 H170235 0.762 8.529 1.736 0.6442 -0.2076 -1.0170 37887TIP3 H270236 0.770 8.400 1.815 1.6027 -0.7569 -1.9868 37888TIP3 OH270237 7.588 6.784 5.178 -0.2887 0.5692 -0.1046 37888TIP3 H170238 7.633 6.713 5.133 -1.4341 -0.5399 0.4113 37888TIP3 H270239 7.625 6.785 5.266 -2.9123 -2.1252 1.2081 37889TIP3 OH270240 9.078 0.769 10.506 -0.3229 0.0300 0.0493 37889TIP3 H170241 8.998 0.793 10.552 0.8431 1.9931 1.2220 37889TIP3 H270242 9.055 0.772 10.414 -2.0466 -1.3500 0.3873 37890TIP3 OH270243 5.545 3.512 3.256 0.4405 -0.2355 0.0127 37890TIP3 H170244 5.491 3.579 3.298 -0.1062 -1.1091 0.7088 37890TIP3 H270245 5.484 3.444 3.230 1.3857 -2.1847 2.5781 37891TIP3 OH270246 0.723 9.608 4.592 0.3415 -0.9893 0.1577 37891TIP3 H170247 0.669 9.687 4.591 -0.4438 -1.4006 2.4163 37891TIP3 H270248 0.800 9.632 4.643 1.7243 -0.7956 -1.9340 37892TIP3 OH270249 1.123 1.821 10.461 -0.2826 -0.3540 0.1061 37892TIP3 H170250 1.120 1.726 10.472 0.6384 -0.4494 -0.3758 37892TIP3 H270251 1.155 1.834 10.372 2.0067 0.3922 0.9526 37893TIP3 OH270252 10.767 1.969 1.747 0.3592 -0.4561 0.2676 37893TIP3 H170253 10.743 2.027 1.675 -0.3233 0.7414 1.4039 37893TIP3 H270254 10.862 1.964 1.744 0.4977 1.3557 0.5817 37894TIP3 OH270255 10.566 7.244 11.700 0.4365 0.2278 -0.0560 37894TIP3 H170256 10.577 7.324 11.750 0.5077 1.3186 -1.7312 37894TIP3 H270257 10.474 7.220 11.713 0.2566 0.9157 -0.0020 37895TIP3 OH270258 4.894 9.874 4.528 0.0814 -0.4136 -0.0048 37895TIP3 H170259 4.947 9.847 4.603 -1.4869 0.3779 1.4316 37895TIP3 H270260 4.954 9.867 4.454 2.5299 1.4023 1.6501 37896TIP3 OH270261 10.737 0.171 0.556 0.2702 0.5202 -0.7158 37896TIP3 H170262 10.815 0.125 0.525 -0.1682 -0.0207 -1.0268 37896TIP3 H270263 10.770 0.255 0.587 1.0165 0.1909 -0.5885 37897TIP3 OH270264 3.676 3.685 4.386 -0.0080 0.3903 -0.5323 37897TIP3 H170265 3.707 3.760 4.336 0.8408 1.7700 1.8885 37897TIP3 H270266 3.741 3.617 4.370 1.2241 1.3896 0.0320 37898TIP3 OH270267 1.573 9.964 0.385 0.0881 0.1601 0.3597 37898TIP3 H170268 1.644 10.017 0.348 0.9693 -0.5774 0.9408 37898TIP3 H270269 1.616 9.910 0.452 -1.2013 0.3793 1.3944 37899TIP3 OH270270 2.699 2.556 2.412 0.4422 0.0316 -0.6169 37899TIP3 H170271 2.702 2.514 2.326 -1.2950 -1.2113 -0.1254 37899TIP3 H270272 2.715 2.649 2.394 0.2205 -0.2295 -2.2675 37900TIP3 OH270273 8.982 6.073 9.497 0.2694 0.1204 0.5948 37900TIP3 H170274 8.889 6.061 9.478 -0.2612 -1.6630 3.5794 37900TIP3 H270275 8.986 6.154 9.548 0.1966 -0.1488 1.0426 37901TIP3 OH270276 4.765 4.072 13.306 0.0985 0.2898 0.5876 37901TIP3 H170277 4.754 4.158 13.346 1.0809 -0.5683 2.8567 37901TIP3 H270278 4.778 4.090 13.213 -3.0545 2.3533 0.3970 37902TIP3 OH270279 7.231 7.561 1.114 0.0646 0.0614 -0.1861 37902TIP3 H170280 7.182 7.480 1.118 0.0888 0.0315 -0.5070 37902TIP3 H270281 7.170 7.628 1.144 -0.0153 -0.0455 -0.1110 37903TIP3 OH270282 3.970 8.884 12.598 -0.5256 -0.3195 -0.4314 37903TIP3 H170283 4.033 8.926 12.657 0.1288 -1.6637 -0.1393 37903TIP3 H270284 3.978 8.932 12.516 1.1300 -0.6643 -0.5051 37904TIP3 OH270285 7.821 6.215 4.274 -0.0066 0.1854 0.0702 37904TIP3 H170286 7.744 6.235 4.327 -0.8903 -2.0524 -0.2605 37904TIP3 H270287 7.873 6.156 4.329 0.3814 -0.0551 -0.5467 37905TIP3 OH270288 6.021 1.729 3.945 0.1943 -0.1330 0.0137 37905TIP3 H170289 6.088 1.682 3.995 -0.2690 -1.9337 -0.9713 37905TIP3 H270290 5.954 1.749 4.010 1.0491 0.4882 0.7402 37906TIP3 OH270291 1.756 3.481 13.415 0.0130 0.1344 -0.4372 37906TIP3 H170292 1.846 3.508 13.433 -0.4204 0.5252 1.3167 37906TIP3 H270293 1.703 3.533 13.476 -1.2866 -0.9994 -0.5658 37907TIP3 OH270294 0.477 5.534 1.695 0.1121 -0.1725 0.0800 37907TIP3 H170295 0.409 5.466 1.690 2.4004 -2.5697 -0.6867 37907TIP3 H270296 0.456 5.594 1.623 -1.9292 -0.0482 0.7188 37908TIP3 OH270297 3.915 6.738 0.343 0.5585 -0.2608 -0.0790 37908TIP3 H170298 3.829 6.705 0.318 -0.7058 1.4877 1.6612 37908TIP3 H270299 3.944 6.789 0.267 0.0263 -0.8024 -0.6551 37909TIP3 OH270300 9.877 6.757 1.672 -0.5660 0.2282 0.4200 37909TIP3 H170301 9.950 6.801 1.716 -2.6831 2.6676 1.7737 37909TIP3 H270302 9.855 6.815 1.599 -0.8308 -0.7633 -0.3119 37910TIP3 OH270303 6.624 2.192 4.591 0.1788 0.2944 0.3520 37910TIP3 H170304 6.557 2.130 4.621 -0.5737 1.1270 0.4161 37910TIP3 H270305 6.704 2.164 4.636 -0.4421 0.1864 1.4328 37911TIP3 OH270306 9.024 1.254 0.881 0.3518 -0.5066 -0.2404 37911TIP3 H170307 8.987 1.334 0.919 -0.1185 -0.4508 -0.7940 37911TIP3 H270308 9.030 1.193 0.955 0.6387 0.0043 0.1709 37912TIP3 OH270309 2.930 3.881 2.541 0.7160 -0.5693 0.6945 37912TIP3 H170310 2.989 3.904 2.613 1.1956 1.5120 -0.2689 37912TIP3 H270311 2.976 3.912 2.462 -1.7935 1.6505 -0.0528 37913TIP3 OH270312 10.135 1.595 3.104 -0.2416 0.0407 -0.5138 37913TIP3 H170313 10.104 1.583 3.014 2.5646 -0.9136 -1.4787 37913TIP3 H270314 10.098 1.522 3.153 -0.4648 -0.3770 -1.2905 37914TIP3 OH270315 3.249 10.709 4.990 -0.5954 0.5267 -0.2485 37914TIP3 H170316 3.260 10.760 5.070 0.1746 -1.1699 0.7802 37914TIP3 H270317 3.158 10.682 4.990 -0.3067 -0.4937 0.7219 37915TIP3 OH270318 1.280 8.502 1.267 -0.1519 0.9039 0.4840 37915TIP3 H170319 1.320 8.548 1.193 -0.4220 -1.1946 -1.0789 37915TIP3 H270320 1.335 8.424 1.278 -3.2224 -1.7368 -1.3097 37916TIP3 OH270321 0.315 4.671 0.918 -0.1671 0.1429 0.4647 37916TIP3 H170322 0.392 4.701 0.966 -1.3116 0.5844 2.1032 37916TIP3 H270323 0.280 4.750 0.877 -1.0828 0.4199 1.7233 37917TIP3 OH270324 9.936 2.978 4.556 -0.2560 0.1345 -0.3406 37917TIP3 H170325 9.968 2.889 4.572 0.2442 -0.0262 -2.0531 37917TIP3 H270326 9.854 2.983 4.605 1.4608 -0.0032 2.7985 37918TIP3 OH270327 6.836 10.015 2.400 0.0740 0.0131 -0.6095 37918TIP3 H170328 6.771 10.049 2.461 1.8454 -1.3541 2.2611 37918TIP3 H270329 6.805 9.926 2.380 0.9471 -0.6178 0.7142 37919TIP3 OH270330 8.946 9.929 3.446 0.5963 -0.1735 -0.1074 37919TIP3 H170331 8.861 9.961 3.415 0.7299 -0.8390 -1.1967 37919TIP3 H270332 8.938 9.834 3.443 1.2786 -0.2371 0.0827 37920TIP3 OH270333 0.247 4.825 3.279 -0.2436 0.1987 0.4057 37920TIP3 H170334 0.284 4.738 3.296 -1.5124 -0.4133 0.1269 37920TIP3 H270335 0.276 4.877 3.354 -1.4792 -1.1248 1.9018 37921TIP3 OH270336 8.886 3.808 2.978 0.1665 -0.1692 0.0953 37921TIP3 H170337 8.977 3.833 2.959 0.6854 -1.2282 1.1003 37921TIP3 H270338 8.875 3.823 3.072 -0.9595 0.6838 -0.1450 37922TIP3 OH270339 3.636 11.512 12.441 -0.8150 0.4093 0.6546 37922TIP3 H170340 3.731 11.514 12.455 -0.5558 -1.0957 -0.5831 37922TIP3 H270341 3.619 11.589 12.386 -0.4631 1.1619 1.5708 37923TIP3 OH270342 4.689 3.292 10.387 -0.3772 0.2981 -0.0040 37923TIP3 H170343 4.705 3.210 10.434 -0.8308 -0.2125 -0.7272 37923TIP3 H270344 4.603 3.320 10.417 0.5270 1.5056 1.6468 37924TIP3 OH270345 4.021 2.952 2.460 -0.1035 -0.1402 -0.1212 37924TIP3 H170346 4.026 2.880 2.523 1.4210 -0.6940 -0.8202 37924TIP3 H270347 3.937 2.939 2.415 -0.0486 -1.2374 0.0553 37925TIP3 OH270348 11.365 6.004 13.233 -0.4455 -0.1160 -0.2163 37925TIP3 H170349 11.401 6.048 13.156 1.2766 1.1589 1.2365 37925TIP3 H270350 11.294 5.949 13.199 -0.1593 0.8998 -2.5971 37926TIP3 OH270351 4.051 9.764 3.587 0.2807 -0.0279 0.7067 37926TIP3 H170352 4.041 9.835 3.524 -1.1687 1.5288 2.5618 37926TIP3 H270353 4.130 9.787 3.636 0.6831 -0.5596 0.3245 37927TIP3 OH270354 4.315 11.541 3.531 0.3857 -0.1271 -0.1513 37927TIP3 H170355 4.226 11.516 3.556 -0.4138 0.9417 -1.7442 37927TIP3 H270356 4.355 11.459 3.503 -0.9895 -0.2734 -1.8600 37928TIP3 OH270357 5.940 2.333 5.292 -0.3272 -0.0935 -0.2363 37928TIP3 H170358 5.880 2.346 5.218 0.7403 -0.5921 -1.2257 37928TIP3 H270359 5.992 2.413 5.295 1.3047 -1.0248 -1.6633 37929TIP3 OH270360 10.818 1.480 13.179 -0.9772 -1.2164 -0.4565 37929TIP3 H170361 10.778 1.566 13.171 -0.3744 -0.8492 0.3705 37929TIP3 H270362 10.853 1.478 13.268 0.1124 -1.8340 -0.8791 37930TIP3 OH270363 5.154 2.880 0.744 -0.0518 -0.9342 0.0692 37930TIP3 H170364 5.215 2.809 0.723 1.6353 -0.4426 2.8762 37930TIP3 H270365 5.194 2.957 0.704 -0.6616 -1.1397 -0.9762 37931TIP3 OH270366 9.711 9.434 2.798 -0.1691 -0.3620 0.0881 37931TIP3 H170367 9.637 9.494 2.806 0.9834 1.2670 -0.8470 37931TIP3 H270368 9.690 9.362 2.858 -2.6812 -0.1834 -0.4635 37932TIP3 OH270369 8.937 4.609 2.245 0.3819 0.3820 -0.3107 37932TIP3 H170370 8.986 4.650 2.174 -0.8150 2.3190 -0.0868 37932TIP3 H270371 8.855 4.580 2.205 0.4257 -0.0911 -0.0653 37933TIP3 OH270372 1.192 5.251 11.461 0.5162 0.5579 -0.4140 37933TIP3 H170373 1.180 5.328 11.404 -3.2989 0.5790 0.1488 37933TIP3 H270374 1.135 5.185 11.423 3.0568 -1.8224 -0.3703 37934TIP3 OH270375 7.103 1.356 11.963 -0.0376 -0.3291 0.0448 37934TIP3 H170376 7.173 1.334 12.024 0.0766 -0.4567 -0.1297 37934TIP3 H270377 7.149 1.375 11.881 -0.1853 -0.0987 0.0151 37935TIP3 OH270378 8.612 3.560 2.087 0.5348 -0.0761 0.2440 37935TIP3 H170379 8.572 3.625 2.029 -0.3616 0.3111 1.2792 37935TIP3 H270380 8.696 3.598 2.113 0.0309 0.6660 0.8196 37936TIP3 OH270381 4.504 6.890 0.659 0.4610 -0.1002 0.2325 37936TIP3 H170382 4.495 6.843 0.742 1.2177 0.3471 0.5703 37936TIP3 H270383 4.449 6.840 0.598 -1.1820 0.3423 1.3025 37937TIP3 OH270384 4.290 3.603 2.649 0.2907 -0.1557 0.1925 37937TIP3 H170385 4.288 3.555 2.731 -1.3761 1.8987 1.4469 37937TIP3 H270386 4.215 3.663 2.654 0.2287 0.1769 -2.7526 37938TIP3 OH270387 8.996 9.913 1.654 -0.4864 -0.6759 -0.1190 37938TIP3 H170388 8.975 10.000 1.623 -0.3120 -1.2441 -1.9330 37938TIP3 H270389 9.062 9.927 1.722 0.9637 0.5253 -1.6978 37939TIP3 OH270390 7.181 10.947 3.059 0.2196 0.0693 0.1046 37939TIP3 H170391 7.190 11.033 3.017 0.6552 -0.1398 -0.2377 37939TIP3 H270392 7.088 10.942 3.082 0.3596 0.9900 0.9112 37940TIP3 OH270393 11.365 10.912 4.382 0.0278 0.4645 0.0279 37940TIP3 H170394 11.359 10.833 4.436 -0.6047 -0.2899 -1.1169 37940TIP3 H270395 11.447 10.953 4.409 0.6760 -0.9016 0.2338 37941TIP3 OH270396 8.635 4.446 4.225 0.3099 -0.2100 0.3681 37941TIP3 H170397 8.721 4.477 4.252 0.3333 -0.9543 1.2032 37941TIP3 H270398 8.651 4.402 4.141 0.7874 -0.5531 0.6343 37942TIP3 OH270399 1.794 6.662 12.942 -0.0062 -0.5199 -0.3018 37942TIP3 H170400 1.811 6.718 12.867 -0.8424 -1.8305 -1.5146 37942TIP3 H270401 1.699 6.648 12.941 -0.1436 -0.0453 1.4071 37943TIP3 OH270402 10.893 6.767 0.633 -0.4416 -0.0129 -0.1628 37943TIP3 H170403 10.891 6.851 0.588 0.8971 1.4152 2.2497 37943TIP3 H270404 10.826 6.774 0.701 0.7838 -0.2258 1.1012 37944TIP3 OH270405 11.422 0.317 1.185 -0.1753 -0.3277 0.2326 37944TIP3 H170406 11.505 0.360 1.205 0.2069 -0.6871 -0.5100 37944TIP3 H270407 11.446 0.246 1.125 -1.0124 -0.4609 0.0412 37945TIP3 OH270408 7.767 6.714 3.812 -0.3322 0.6965 0.1662 37945TIP3 H170409 7.688 6.686 3.858 1.2384 -0.8980 2.0375 37945TIP3 H270410 7.775 6.652 3.739 -0.8589 0.9407 -0.1048 37946TIP3 OH270411 0.929 4.726 1.978 1.0522 -0.1930 -0.1522 37946TIP3 H170412 0.955 4.710 1.887 1.0555 0.4433 -0.2658 37946TIP3 H270413 1.012 4.727 2.026 1.1691 0.8896 -0.3668 37947TIP3 OH270414 7.836 1.157 2.529 -0.0801 -0.1495 0.5559 37947TIP3 H170415 7.770 1.207 2.577 1.0859 1.8186 0.2369 37947TIP3 H270416 7.791 1.126 2.450 -0.2653 2.7261 -0.5957 37948TIP3 OH270417 3.351 3.162 2.955 0.7930 -0.0864 0.0461 37948TIP3 H170418 3.446 3.154 2.947 1.0751 2.9517 -1.1434 37948TIP3 H270419 3.337 3.208 3.038 0.6502 1.9405 -1.0359 37949TIP3 OH270420 9.266 4.557 3.329 -0.1545 0.2013 0.4218 37949TIP3 H170421 9.313 4.483 3.290 -2.8836 -0.0770 -2.7950 37949TIP3 H270422 9.306 4.634 3.288 0.6170 0.3442 1.4009 37950TIP3 OH270423 3.690 2.187 4.180 0.6683 -0.4593 0.3472 37950TIP3 H170424 3.655 2.208 4.267 -1.2727 -1.2897 -0.1851 37950TIP3 H270425 3.704 2.093 4.182 0.4178 -0.5128 -0.2992 37951TIP3 OH270426 8.714 2.882 10.036 0.3415 0.5049 0.3557 37951TIP3 H170427 8.695 2.812 9.973 0.7070 0.6294 0.1042 37951TIP3 H270428 8.746 2.954 9.982 -1.5503 1.4577 0.4379 37952TIP3 OH270429 5.632 5.842 4.268 0.1349 -0.4007 0.1000 37952TIP3 H170430 5.696 5.837 4.339 -0.6321 -2.1311 0.7138 37952TIP3 H270431 5.567 5.905 4.299 0.2189 -0.5498 0.5886 37953TIP3 OH270432 7.706 0.521 0.277 0.0915 0.1397 0.1112 37953TIP3 H170433 7.695 0.431 0.246 0.4739 0.4349 -0.9318 37953TIP3 H270434 7.764 0.513 0.352 -0.5914 -0.5711 0.5774 37954TIP3 OH270435 8.396 7.716 3.698 0.1731 0.0763 -0.1635 37954TIP3 H170436 8.415 7.675 3.614 0.9518 0.0983 -0.0095 37954TIP3 H270437 8.347 7.650 3.747 1.2459 -0.6277 0.0128 37955TIP3 OH270438 3.106 0.339 10.165 0.0468 -0.0498 -0.5063 37955TIP3 H170439 3.193 0.326 10.203 -0.3803 -1.0039 0.2053 37955TIP3 H270440 3.051 0.360 10.240 -1.0065 -2.8631 -0.3700 37956TIP3 OH270441 2.866 5.281 12.715 0.1476 0.4065 0.3669 37956TIP3 H170442 2.923 5.338 12.663 1.2153 0.5614 1.6434 37956TIP3 H270443 2.870 5.196 12.672 0.2004 0.7838 -0.3755 37957TIP3 OH270444 7.697 3.477 1.763 0.2014 0.0176 0.5573 37957TIP3 H170445 7.635 3.530 1.713 1.1421 0.9350 0.3279 37957TIP3 H270446 7.783 3.505 1.732 0.7563 -2.6084 -0.5925 37958TIP3 OH270447 2.994 8.722 0.004 0.1502 0.3160 -0.2713 37958TIP3 H170448 3.047 8.644 0.019 -0.0178 0.2017 -0.2810 37958TIP3 H270449 2.908 8.689 -0.021 -0.6179 0.4802 1.9861 37959TIP3 OH270450 3.470 4.825 4.139 0.6320 -0.3565 0.4244 37959TIP3 H170451 3.448 4.830 4.046 1.5615 2.1894 0.2630 37959TIP3 H270452 3.442 4.738 4.166 -0.2575 -0.9161 -2.0795 37960TIP3 OH270453 9.320 1.650 11.611 -0.1744 -0.2287 0.0400 37960TIP3 H170454 9.363 1.728 11.578 0.9038 0.1674 2.2181 37960TIP3 H270455 9.391 1.593 11.639 -0.8550 -2.6614 -2.6704 37961TIP3 OH270456 4.593 2.964 4.615 0.4298 0.5869 0.1351 37961TIP3 H170457 4.571 3.032 4.679 1.6661 1.1523 -0.0046 37961TIP3 H270458 4.678 2.930 4.645 -0.7324 -1.8104 0.9347 37962TIP3 OH270459 4.058 4.981 1.744 0.2888 -0.3793 0.5308 37962TIP3 H170460 4.123 5.040 1.705 1.0340 -1.3269 0.3109 37962TIP3 H270461 4.109 4.923 1.800 -0.4415 -0.8040 0.7651 37963TIP3 OH270462 0.225 2.473 2.477 0.2457 -0.0232 0.0454 37963TIP3 H170463 0.168 2.469 2.400 -2.1219 2.0852 1.5298 37963TIP3 H270464 0.281 2.548 2.461 -0.7309 0.8568 0.6075 37964TIP3 OH270465 5.329 6.202 0.757 -0.3639 -0.0525 -0.7279 37964TIP3 H170466 5.361 6.291 0.764 1.2648 -0.7056 1.0995 37964TIP3 H270467 5.362 6.171 0.673 1.1566 0.3295 -0.3010 37965TIP3 OH270468 10.538 4.425 0.225 -0.0439 -0.0819 -0.0098 37965TIP3 H170469 10.513 4.512 0.193 1.7096 -0.0584 -1.4496 37965TIP3 H270470 10.626 4.410 0.190 0.2672 -1.8734 1.3652 37966TIP3 OH270471 0.101 8.046 12.981 -0.0725 0.2586 0.0323 37966TIP3 H170472 0.156 8.124 12.984 -0.7995 0.7841 0.2277 37966TIP3 H270473 0.080 8.035 12.888 -1.5545 1.4863 0.1618 37967TIP3 OH270474 8.296 9.228 9.958 -0.3645 -0.0406 0.2331 37967TIP3 H170475 8.321 9.144 9.918 -1.7962 -0.7659 0.7910 37967TIP3 H270476 8.328 9.222 10.048 -1.1804 -0.3419 0.5093 37968TIP3 OH270477 5.897 8.313 11.812 0.5786 -0.2122 -0.1680 37968TIP3 H170478 5.846 8.241 11.849 0.6681 -0.4016 -0.4099 37968TIP3 H270479 5.987 8.280 11.810 1.0673 0.7832 1.9928 37969TIP3 OH270480 8.863 5.982 12.442 -0.3338 -0.1757 0.6701 37969TIP3 H170481 8.920 6.058 12.425 -1.3066 0.2060 -1.0911 37969TIP3 H270482 8.781 6.004 12.399 -0.6160 -2.2802 0.0466 37970TIP3 OH270483 2.406 4.680 3.873 0.2718 -0.0522 -0.1385 37970TIP3 H170484 2.351 4.758 3.868 -1.9039 -1.2117 2.5477 37970TIP3 H270485 2.475 4.703 3.935 -0.3490 -0.1891 0.6250 37971TIP3 OH270486 7.484 11.334 2.786 -0.5539 -0.2005 -0.1931 37971TIP3 H170487 7.553 11.290 2.737 -0.3027 -1.2244 1.0344 37971TIP3 H270488 7.488 11.425 2.757 0.7742 -0.4158 -0.7461 37972TIP3 OH270489 5.396 4.704 4.606 0.1326 0.6816 -0.1723 37972TIP3 H170490 5.365 4.782 4.653 -0.1041 1.4748 -1.5834 37972TIP3 H270491 5.323 4.678 4.550 0.3248 -0.3759 0.0429 37973TIP3 OH270492 5.714 0.014 2.468 0.1641 0.3021 -0.5009 37973TIP3 H170493 5.802 0.005 2.432 0.7586 1.5609 0.5985 37973TIP3 H270494 5.721 -0.015 2.559 -0.3615 1.1709 -0.1645 37974TIP3 OH270495 6.908 2.509 1.712 0.4631 -0.4881 0.5655 37974TIP3 H170496 6.985 2.550 1.674 1.1471 -3.4097 -1.5341 37974TIP3 H270497 6.834 2.552 1.670 1.0948 -0.4089 -0.4882 37975TIP3 OH270498 1.222 1.414 4.569 0.1028 -0.7422 0.0296 37975TIP3 H170499 1.207 1.509 4.577 2.3452 -0.4071 1.3119 37975TIP3 H270500 1.211 1.381 4.658 -1.1834 -1.8098 -0.5040 37976TIP3 OH270501 2.762 10.717 4.415 0.2339 -1.1837 -0.3658 37976TIP3 H170502 2.673 10.708 4.381 -0.4496 -0.0275 1.0643 37976TIP3 H270503 2.776 10.811 4.424 1.4473 -1.3619 -0.1519 37977TIP3 OH270504 2.420 6.715 0.606 0.0683 -0.1542 0.1305 37977TIP3 H170505 2.493 6.655 0.592 0.9264 0.8291 0.2474 37977TIP3 H270506 2.356 6.663 0.654 1.0275 -0.8228 0.7367 37978TIP3 OH270507 2.834 10.839 3.498 0.7518 0.8336 -0.2623 37978TIP3 H170508 2.894 10.772 3.468 1.4801 -0.4943 3.5569 37978TIP3 H270509 2.750 10.817 3.457 1.6913 -0.4788 -1.5612 37979TIP3 OH270510 1.420 5.446 2.558 -0.4933 -0.3467 0.0371 37979TIP3 H170511 1.474 5.376 2.522 0.7279 -0.0239 1.1761 37979TIP3 H270512 1.398 5.500 2.482 -0.2253 -1.1398 -0.6206 37980TIP3 OH270513 7.929 4.502 1.542 -0.2040 0.2208 0.3908 37980TIP3 H170514 8.008 4.540 1.505 -2.1876 1.2592 -3.3679 37980TIP3 H270515 7.954 4.413 1.567 2.5575 1.1837 1.3568 37981TIP3 OH270516 0.518 7.071 12.326 0.5183 0.5814 0.0771 37981TIP3 H170517 0.494 7.094 12.236 0.3770 1.7360 0.3968 37981TIP3 H270518 0.583 7.136 12.352 0.8727 0.0068 0.6761 37982TIP3 OH270519 8.455 2.440 2.230 0.1580 0.1249 0.1063 37982TIP3 H170520 8.380 2.463 2.284 0.1107 0.3011 -0.0342 37982TIP3 H270521 8.467 2.514 2.171 0.9514 0.4716 0.6772 37983TIP3 OH270522 10.556 2.078 11.516 0.3736 0.1681 0.2461 37983TIP3 H170523 10.522 2.150 11.463 1.4723 -0.7846 -1.8810 37983TIP3 H270524 10.490 2.009 11.509 -0.4827 0.7373 1.9505 37984TIP3 OH270525 5.158 4.327 4.613 -0.2062 0.3732 -0.2250 37984TIP3 H170526 5.225 4.358 4.552 0.5320 -1.6403 -0.4880 37984TIP3 H270527 5.165 4.232 4.610 -3.1435 0.0774 -0.3253 37985TIP3 OH270528 8.733 3.978 1.452 -0.1477 -0.0145 0.1165 37985TIP3 H170529 8.699 4.047 1.396 0.3830 0.4580 0.3683 37985TIP3 H270530 8.662 3.913 1.456 -0.6221 0.4785 -0.1737 37986TIP3 OH270531 2.771 8.371 1.171 -0.2316 0.7251 -0.2041 37986TIP3 H170532 2.716 8.337 1.101 0.0302 1.3378 -0.7100 37986TIP3 H270533 2.857 8.333 1.154 -0.2032 0.7540 -0.1267 37987TIP3 OH270534 8.153 5.685 1.999 -0.5768 -0.5457 0.2779 37987TIP3 H170535 8.127 5.768 1.960 -0.4035 -1.2335 -1.4080 37987TIP3 H270536 8.074 5.653 2.042 -0.8413 0.1682 0.3310 37988TIP3 OH270537 10.181 5.589 1.527 -0.0530 -0.3163 -0.2420 37988TIP3 H170538 10.211 5.595 1.618 1.7279 0.8658 -0.8403 37988TIP3 H270539 10.117 5.519 1.527 0.0873 -0.5039 1.8820 37989TIP3 OH270540 7.963 5.334 10.171 -0.0970 0.1859 0.6155 37989TIP3 H170541 7.874 5.322 10.204 0.1311 -1.2058 0.7998 37989TIP3 H270542 8.014 5.355 10.249 -0.3062 1.3430 0.4578 37990TIP3 OH270543 2.122 2.869 3.147 -0.4506 -0.1548 0.0128 37990TIP3 H170544 2.213 2.850 3.168 -0.8344 -1.5687 0.5999 37990TIP3 H270545 2.102 2.949 3.195 -0.4483 -1.7125 2.8471 37991TIP3 OH270546 4.370 4.414 4.020 -0.2539 -0.3339 0.5819 37991TIP3 H170547 4.309 4.486 4.036 -2.1326 -1.7353 0.0952 37991TIP3 H270548 4.396 4.384 4.107 1.3016 1.4778 0.7931 37992TIP3 OH270549 3.598 8.839 13.306 -0.8068 -0.0513 -0.6111 37992TIP3 H170550 3.674 8.891 13.281 0.2249 -1.1499 0.1191 37992TIP3 H270551 3.589 8.775 13.236 -0.9318 -0.0571 -0.5900 37993TIP3 OH270552 3.826 3.475 10.693 -0.0781 -0.0910 -0.5805 37993TIP3 H170553 3.883 3.404 10.663 0.5135 -0.8381 2.0535 37993TIP3 H270554 3.886 3.544 10.722 -0.5030 -0.2673 0.8005 37994TIP3 OH270555 1.073 4.897 3.715 -0.2930 0.3379 -0.4240 37994TIP3 H170556 1.029 4.982 3.721 -1.9798 -0.5744 1.8629 37994TIP3 H270557 1.118 4.887 3.799 -0.0559 -0.9743 -0.6738 37995TIP3 OH270558 5.174 2.532 0.102 -0.4086 -0.1553 -0.2937 37995TIP3 H170559 5.132 2.459 0.147 -0.5950 0.8701 1.2603 37995TIP3 H270560 5.176 2.505 0.010 0.5905 -2.5975 0.3764 37996TIP3 OH270561 1.719 11.370 0.151 -0.3019 0.1317 0.4150 37996TIP3 H170562 1.685 11.369 0.061 -0.4778 -1.9392 0.4374 37996TIP3 H270563 1.790 11.305 0.150 -1.5281 -1.3315 2.1540 37997TIP3 OH270564 10.512 4.114 11.817 0.9113 -0.0555 -0.0692 37997TIP3 H170565 10.578 4.171 11.857 1.1413 0.0938 -0.6598 37997TIP3 H270566 10.429 4.150 11.848 1.1040 -0.5430 1.0799 37998TIP3 OH270567 2.105 7.179 2.550 -0.0513 0.1458 -0.2943 37998TIP3 H170568 2.035 7.131 2.506 0.2734 -0.9991 0.3908 37998TIP3 H270569 2.107 7.143 2.638 1.6005 -0.0764 -0.3899 37999TIP3 OH270570 11.239 10.563 2.120 0.0972 -0.2845 -0.3258 37999TIP3 H170571 11.324 10.582 2.159 -0.9111 1.1246 1.3124 37999TIP3 H270572 11.235 10.467 2.119 1.7713 -0.3851 -0.6558 38000TIP3 OH270573 2.319 5.690 11.176 0.6380 -0.1579 0.1954 38000TIP3 H170574 2.410 5.667 11.194 1.3762 1.8055 -0.7114 38000TIP3 H270575 2.269 5.638 11.238 2.3393 -1.5735 0.4760 38001TIP3 OH270576 2.541 10.440 10.376 0.4962 -0.2189 0.8192 38001TIP3 H170577 2.517 10.362 10.425 -1.4874 -0.2672 -0.1556 38001TIP3 H270578 2.636 10.433 10.366 0.6694 -1.3159 2.6978 38002TIP3 OH270579 3.576 1.788 4.350 0.0775 -0.0241 -0.0160 38002TIP3 H170580 3.544 1.702 4.322 0.1424 -0.2369 0.5437 38002TIP3 H270581 3.621 1.771 4.433 -0.2141 0.6053 0.2760 38003TIP3 OH270582 6.684 1.779 3.917 -0.1898 -0.2711 0.5543 38003TIP3 H170583 6.736 1.702 3.941 -0.5102 -1.2321 -1.5798 38003TIP3 H270584 6.744 1.834 3.866 -0.4561 0.0291 0.5587 38004TIP3 OH270585 7.001 4.683 0.093 -0.0450 -0.2005 0.2834 38004TIP3 H170586 7.091 4.717 0.088 -0.2241 0.2818 0.2781 38004TIP3 H270587 6.992 4.652 0.183 0.7028 -1.8981 -0.1829 38005TIP3 OH270588 5.026 4.343 2.552 0.3366 0.2187 -0.1866 38005TIP3 H170589 5.005 4.377 2.640 -1.9401 -1.4296 0.0054 38005TIP3 H270590 4.960 4.383 2.495 -1.0113 -2.0681 -0.3212 38006TIP3 OH270591 4.680 6.431 2.070 0.2192 -0.4990 -0.3658 38006TIP3 H170592 4.618 6.447 2.141 1.5080 2.0564 0.2946 38006TIP3 H270593 4.744 6.370 2.108 0.1579 -0.2072 0.2257 38007TIP3 OH270594 3.724 1.156 0.414 -0.1545 0.6192 0.2416 38007TIP3 H170595 3.817 1.177 0.415 0.1824 -0.6641 -0.9307 38007TIP3 H270596 3.720 1.064 0.441 -1.0063 0.4614 -0.3745 38008TIP3 OH270597 6.854 3.056 4.472 0.0672 0.5352 -0.2760 38008TIP3 H170598 6.867 3.151 4.468 0.3252 0.4627 -1.3967 38008TIP3 H270599 6.938 3.022 4.502 0.0996 0.6292 -0.2585 38009TIP3 OH270600 0.307 0.235 12.009 0.0703 -0.0256 -0.0852 38009TIP3 H170601 0.293 0.260 11.918 -0.5519 2.3359 0.5944 38009TIP3 H270602 0.227 0.264 12.054 1.5137 1.4698 1.6710 38010TIP3 OH270603 6.910 8.496 2.225 -0.1115 -0.1073 -0.2904 38010TIP3 H170604 6.990 8.495 2.277 -0.5437 0.8803 0.3979 38010TIP3 H270605 6.852 8.557 2.269 -0.6057 0.5410 -1.7574 38011TIP3 OH270606 0.555 6.651 0.042 0.1671 0.4044 -0.0551 38011TIP3 H170607 0.578 6.610 0.126 1.1384 1.8479 0.4264 38011TIP3 H270608 0.541 6.577 -0.017 -0.0418 -0.6466 1.2461 38012TIP3 OH270609 1.130 6.646 4.500 0.2933 0.5309 -0.3678 38012TIP3 H170610 1.169 6.588 4.566 0.3518 0.6192 -0.3243 38012TIP3 H270611 1.204 6.700 4.470 0.0972 1.0549 0.0892 38013TIP3 OH270612 2.507 10.209 5.095 0.0622 -0.1090 0.3303 38013TIP3 H170613 2.523 10.121 5.128 1.2563 -0.5933 -1.4013 38013TIP3 H270614 2.595 10.242 5.072 -0.3629 1.5105 0.8615 38014TIP3 OH270615 5.664 11.544 2.717 0.2637 -0.7812 -0.4588 38014TIP3 H170616 5.575 11.551 2.752 0.6755 0.3255 0.4334 38014TIP3 H270617 5.682 11.450 2.716 -0.9791 -1.0384 -0.8334 38015TIP3 OH270618 1.892 4.763 4.077 -0.7003 0.3157 -0.5339 38015TIP3 H170619 1.969 4.706 4.086 -0.5743 0.6437 0.6212 38015TIP3 H270620 1.908 4.812 3.996 0.1959 0.2030 -0.4359 38016TIP3 OH270621 1.089 2.046 11.368 0.8317 0.8366 -0.2324 38016TIP3 H170622 1.024 2.098 11.321 -1.0288 -1.9349 -0.9985 38016TIP3 H270623 1.171 2.062 11.322 0.4176 3.1484 -0.2867 38017TIP3 OH270624 1.693 3.158 3.383 -0.2926 0.0077 0.3476 38017TIP3 H170625 1.659 3.136 3.470 1.4115 0.4465 1.1595 38017TIP3 H270626 1.671 3.251 3.371 -1.0550 -0.2010 0.0218 38018TIP3 OH270627 8.888 0.599 2.291 0.1777 0.4470 -0.4550 38018TIP3 H170628 8.880 0.503 2.285 1.4565 0.2829 0.1325 38018TIP3 H270629 8.982 0.614 2.302 -0.1294 1.7156 0.6315 38019TIP3 OH270630 11.010 6.809 1.373 -0.2770 0.0524 0.0426 38019TIP3 H170631 10.985 6.841 1.286 -0.1533 -2.9763 -1.2284 38019TIP3 H270632 10.952 6.735 1.388 0.1054 0.1533 2.3426 38020TIP3 OH270633 1.246 3.690 4.012 0.7409 -0.1663 -0.5778 38020TIP3 H170634 1.235 3.714 3.919 1.0153 0.0555 -0.5532 38020TIP3 H270635 1.317 3.626 4.012 1.1921 0.3290 -0.4486 38021TIP3 OH270636 0.841 6.525 2.051 -0.6834 -0.0265 -0.5725 38021TIP3 H170637 0.850 6.434 2.080 -2.0645 -0.0469 -0.1227 38021TIP3 H270638 0.785 6.520 1.973 -0.0698 0.3699 -1.0469 38022TIP3 OH270639 5.852 1.880 11.855 -0.2378 0.4917 0.4373 38022TIP3 H170640 5.759 1.902 11.861 0.1277 1.9392 4.2643 38022TIP3 H270641 5.856 1.786 11.871 -1.0568 0.2583 -0.6611 38023TIP3 OH270642 7.088 11.511 1.243 0.0524 -0.2618 -0.8798 38023TIP3 H170643 6.997 11.541 1.250 -0.1622 -0.4443 -2.5153 38023TIP3 H270644 7.106 11.510 1.149 2.0630 0.6789 -0.5598 38024TIP3 OH270645 3.883 3.091 4.945 -0.4557 -0.2196 0.8599 38024TIP3 H170646 3.802 3.102 4.994 0.1528 1.7772 1.5033 38024TIP3 H270647 3.858 3.039 4.869 -1.9574 -1.1359 1.9349 38025TIP3 OH270648 0.681 0.621 0.330 0.5376 0.4429 -0.1122 38025TIP3 H170649 0.741 0.578 0.269 0.7532 0.0174 0.3945 38025TIP3 H270650 0.697 0.715 0.316 0.3795 0.3613 -0.9079 38026TIP3 OH270651 7.035 10.236 10.624 -0.4006 -0.2254 -0.4295 38026TIP3 H170652 7.087 10.222 10.545 -0.6053 -2.8737 -0.1972 38026TIP3 H270653 7.097 10.268 10.688 0.1076 0.4108 -1.2231 38027TIP3 OH270654 9.218 11.522 -0.004 -0.6945 0.2412 0.1432 38027TIP3 H170655 9.207 11.600 0.051 0.6882 0.4906 0.1056 38027TIP3 H270656 9.310 11.524 -0.029 -1.0967 -0.3552 -1.4823 38028TIP3 OH270657 10.146 0.035 1.171 -0.0772 0.2085 -0.0754 38028TIP3 H170658 10.063 0.011 1.129 -1.3869 1.4556 1.6619 38028TIP3 H270659 10.120 0.082 1.250 2.3024 -0.3050 1.0882 38029TIP3 OH270660 5.935 9.133 2.321 -0.1815 0.0428 -0.0622 38029TIP3 H170661 5.976 9.105 2.403 -1.0035 -0.4260 0.1968 38029TIP3 H270662 5.854 9.084 2.317 -0.2722 0.2595 -1.0398 38030TIP3 OH270663 4.560 9.441 1.014 -0.0206 0.4021 -0.3351 38030TIP3 H170664 4.607 9.398 1.086 -0.4628 0.7728 0.1767 38030TIP3 H270665 4.483 9.387 1.000 0.0872 0.3066 -0.5561 38031TIP3 OH270666 4.579 4.240 1.074 0.4224 -0.4542 -0.1941 38031TIP3 H170667 4.627 4.158 1.086 0.5635 -0.3021 0.3039 38031TIP3 H270668 4.589 4.286 1.157 -0.6237 -0.4339 -0.0590 38032TIP3 OH270669 6.286 2.581 9.005 0.0740 -0.4638 -0.5491 38032TIP3 H170670 6.224 2.608 8.937 0.1356 0.0649 -0.4028 38032TIP3 H270671 6.331 2.662 9.029 -0.7581 -0.4094 0.9423 38033TIP3 OH270672 7.623 5.868 2.742 0.1040 -0.2868 -0.4140 38033TIP3 H170673 7.535 5.889 2.774 -0.2957 -1.0072 -1.0013 38033TIP3 H270674 7.610 5.790 2.688 0.7993 0.6341 -1.9813 38034TIP3 OH270675 7.187 1.805 12.676 0.5060 0.2400 -0.3394 38034TIP3 H170676 7.272 1.762 12.665 1.2166 1.3843 0.4258 38034TIP3 H270677 7.173 1.806 12.771 -1.9665 -2.8494 -0.5023 38035TIP3 OH270678 11.204 2.151 0.945 0.2908 -0.9143 0.0069 38035TIP3 H170679 11.163 2.109 1.020 2.1485 0.0982 1.6742 38035TIP3 H270680 11.159 2.235 0.937 0.1568 -0.9825 0.0526 38036TIP3 OH270681 7.071 2.595 3.101 -0.4737 0.3240 0.0514 38036TIP3 H170682 7.033 2.646 3.172 -0.3915 -0.8692 0.9894 38036TIP3 H270683 7.164 2.619 3.101 -0.5534 0.6332 0.0688 38037TIP3 OH270684 3.688 5.355 2.372 -0.0273 -0.5322 0.1015 38037TIP3 H170685 3.610 5.393 2.332 0.2904 0.6991 0.6049 38037TIP3 H270686 3.689 5.264 2.342 -0.3058 0.0787 -1.8954 38038TIP3 OH270687 10.644 4.642 0.901 -0.4311 0.2749 0.1827 38038TIP3 H170688 10.726 4.592 0.901 -0.7338 -0.2956 2.1622 38038TIP3 H270689 10.669 4.729 0.872 0.2658 -0.7075 -2.5277 38039TIP3 OH270690 5.268 8.620 11.848 -0.3063 0.1123 0.3548 38039TIP3 H170691 5.289 8.537 11.890 0.0258 -0.8826 -1.6371 38039TIP3 H270692 5.262 8.599 11.755 -0.0027 2.3749 -0.2415 38040TIP3 OH270693 8.724 3.344 12.941 -0.1231 -0.1817 -0.1346 38040TIP3 H170694 8.714 3.425 12.892 -4.7743 -1.4636 -1.8095 38040TIP3 H270695 8.713 3.275 12.875 1.0988 -2.1790 1.6317 38041TIP3 OH270696 7.518 6.285 0.360 0.4647 0.2132 0.0570 38041TIP3 H170697 7.450 6.347 0.384 0.4860 0.2094 0.1264 38041TIP3 H270698 7.600 6.330 0.379 0.5473 1.1134 -2.1573 38042TIP3 OH270699 9.107 1.650 4.059 0.0949 -0.2601 -0.2813 38042TIP3 H170700 9.122 1.730 4.108 2.2320 -0.4081 -0.6085 38042TIP3 H270701 9.013 1.635 4.066 -0.1039 1.3655 1.1652 38043TIP3 OH270702 0.617 0.993 3.711 -0.0416 -0.1930 -0.0070 38043TIP3 H170703 0.676 1.014 3.639 -0.9177 -0.3083 -0.7695 38043TIP3 H270704 0.597 0.900 3.699 -0.7101 -0.0501 0.0058 38044TIP3 OH270705 4.768 10.665 3.376 0.4032 -1.0304 0.3256 38044TIP3 H170706 4.820 10.733 3.333 -2.5242 1.5391 0.5063 38044TIP3 H270707 4.833 10.599 3.404 3.3943 1.4940 -0.1191 38045TIP3 OH270708 0.740 2.110 2.375 0.2874 -0.0171 -0.5266 38045TIP3 H170709 0.815 2.057 2.348 -0.0150 -0.9752 0.4825 38045TIP3 H270710 0.740 2.106 2.470 -0.3826 0.9150 -0.4728 38046TIP3 OH270711 6.218 7.364 3.792 -0.0721 0.8006 0.2705 38046TIP3 H170712 6.302 7.360 3.746 0.1874 -1.5747 0.8196 38046TIP3 H270713 6.160 7.308 3.740 -0.1544 -0.8252 2.0121 38047TIP3 OH270714 7.612 1.116 3.897 -0.1326 -0.4370 -0.0386 38047TIP3 H170715 7.536 1.148 3.945 0.0240 0.2673 -0.2503 38047TIP3 H270716 7.607 1.160 3.812 -0.1653 -1.3385 -0.5054 38048TIP3 OH270717 0.693 3.650 3.766 0.6081 0.1800 -0.0070 38048TIP3 H170718 0.735 3.667 3.681 -0.7417 -0.3321 -0.7949 38048TIP3 H270719 0.716 3.560 3.786 -1.2904 -0.6370 -1.1939 38049TIP3 OH270720 8.039 3.973 12.081 -0.1228 -0.2692 -0.0197 38049TIP3 H170721 8.128 3.968 12.116 -0.1790 -0.5689 0.0844 38049TIP3 H270722 8.044 3.925 11.998 0.0048 0.4230 -0.4203 38050TIP3 OH270723 3.099 0.627 4.264 -0.2042 -0.1275 -0.1231 38050TIP3 H170724 3.015 0.639 4.220 -0.3520 0.2269 0.2590 38050TIP3 H270725 3.149 0.705 4.240 -0.5971 0.4997 1.0505 38051TIP3 OH270726 2.143 5.467 3.690 0.4032 0.1545 0.4969 38051TIP3 H170727 2.233 5.434 3.690 0.3230 -0.0627 0.0412 38051TIP3 H270728 2.116 5.462 3.782 1.4792 1.9609 0.9522 38052TIP3 OH270729 2.100 4.385 4.790 -0.0480 0.0010 -0.1227 38052TIP3 H170730 2.131 4.318 4.851 -0.5744 -0.0576 0.0889 38052TIP3 H270731 2.124 4.468 4.832 0.4100 -0.0476 -0.2812 38053TIP3 OH270732 0.109 11.290 0.228 0.0685 0.3843 0.3129 38053TIP3 H170733 0.022 11.326 0.213 -0.6332 -1.4731 -0.4008 38053TIP3 H270734 0.163 11.329 0.159 -0.3320 1.0604 0.3654 38054TIP3 OH270735 3.349 2.387 10.443 0.5339 0.1631 0.1882 38054TIP3 H170736 3.316 2.419 10.359 1.2441 -0.9591 -0.5551 38054TIP3 H270737 3.443 2.407 10.440 0.6226 -0.1984 0.5662 38055TIP3 OH270738 2.775 1.557 1.073 -0.6201 -0.1481 0.9032 38055TIP3 H170739 2.751 1.525 1.160 -0.4763 0.5022 1.1896 38055TIP3 H270740 2.866 1.529 1.061 -1.1923 -1.8504 0.1785 38056TIP3 OH270741 5.717 4.406 9.746 -0.2542 0.1130 -0.4206 38056TIP3 H170742 5.767 4.478 9.707 -0.3007 0.4547 0.1383 38056TIP3 H270743 5.772 4.329 9.735 -0.3672 0.1607 -1.3650 38057TIP3 OH270744 5.863 3.540 2.394 -0.2427 -0.4014 -0.3338 38057TIP3 H170745 5.918 3.525 2.470 -0.9802 0.5153 0.4114 38057TIP3 H270746 5.874 3.633 2.374 -0.8737 -0.3918 -0.6864 38058TIP3 OH270747 1.436 1.541 13.035 -0.6172 -0.1315 -0.0124 38058TIP3 H170748 1.454 1.480 12.963 -1.8969 -1.3480 0.6673 38058TIP3 H270749 1.515 1.539 13.088 -0.5337 -0.9835 -0.1508 38059TIP3 OH270750 6.956 6.088 3.629 -0.8685 0.0462 0.1230 38059TIP3 H170751 6.973 6.062 3.539 0.1581 -0.4272 0.4416 38059TIP3 H270752 6.866 6.058 3.646 -0.7100 -0.7689 -0.4268 38060TIP3 OH270753 9.719 6.184 2.328 0.2400 1.0860 -0.0912 38060TIP3 H170754 9.766 6.172 2.411 -0.3059 2.7242 0.4884 38060TIP3 H270755 9.635 6.222 2.354 -0.8229 -0.3529 -1.2306 38061TIP3 OH270756 9.600 1.755 1.218 -1.2180 0.2240 0.3414 38061TIP3 H170757 9.607 1.749 1.123 0.3508 0.9387 0.3856 38061TIP3 H270758 9.555 1.838 1.234 -1.7877 -0.0572 0.2319 38062TIP3 OH270759 7.168 5.640 4.195 -0.4634 0.1340 0.2264 38062TIP3 H170760 7.107 5.667 4.263 -0.2572 -2.2519 1.4762 38062TIP3 H270761 7.250 5.684 4.217 -1.0190 1.3094 0.0395 38063TIP3 OH270762 7.506 6.975 2.673 -0.1125 0.3895 -0.1770 38063TIP3 H170763 7.521 7.037 2.602 -0.8795 0.2252 -0.4959 38063TIP3 H270764 7.419 6.996 2.706 0.6734 1.2305 1.5233 38064TIP3 OH270765 7.089 4.471 4.631 -0.0718 -0.1677 -0.1711 38064TIP3 H170766 7.025 4.529 4.589 -1.0420 -0.7541 0.4433 38064TIP3 H270767 7.051 4.453 4.717 0.3676 -1.4642 -0.2376 38065TIP3 OH270768 1.900 0.057 1.047 0.1140 0.7908 0.0801 38065TIP3 H170769 1.916 -0.025 1.093 1.5437 1.9423 1.7573 38065TIP3 H270770 1.813 0.085 1.076 0.4085 0.7905 0.9840 38066TIP3 OH270771 8.795 7.986 4.098 -0.5952 0.4294 -0.1203 38066TIP3 H170772 8.882 8.014 4.125 -0.1707 -1.6027 0.8221 38066TIP3 H270773 8.803 7.892 4.082 -2.6024 0.1881 -0.0414 38067TIP3 OH270774 4.373 6.543 2.815 0.3659 -0.2957 0.0243 38067TIP3 H170775 4.304 6.604 2.842 0.9243 0.8562 -1.0116 38067TIP3 H270776 4.442 6.555 2.880 0.6742 0.5786 -0.4457 38068TIP3 OH270777 11.208 3.227 4.655 0.2932 -0.1217 -0.0081 38068TIP3 H170778 11.117 3.245 4.679 -0.3445 -1.9038 -0.9677 38068TIP3 H270779 11.249 3.199 4.737 -0.9333 -2.6063 -0.1612 38069TIP3 OH270780 6.210 -0.004 4.387 -0.3719 0.0482 -0.5332 38069TIP3 H170781 6.227 0.049 4.465 0.1248 1.2651 -1.4313 38069TIP3 H270782 6.296 -0.034 4.359 -0.7452 -2.3509 0.6621 38070TIP3 OH270783 7.494 10.844 10.271 0.2246 -0.0371 0.2450 38070TIP3 H170784 7.540 10.775 10.224 1.5056 -0.6443 2.2959 38070TIP3 H270785 7.405 10.841 10.236 0.9580 -0.8316 -1.6765 38071TIP3 OH270786 10.415 11.416 3.262 -0.1881 0.0064 0.1208 38071TIP3 H170787 10.440 11.403 3.354 0.8220 2.8561 0.3520 38071TIP3 H270788 10.335 11.468 3.266 -0.9645 -1.0960 -0.6450 38072TIP3 OH270789 8.096 4.465 11.861 -0.4267 -0.0589 0.7760 38072TIP3 H170790 8.091 4.467 11.765 1.4963 0.4386 0.6638 38072TIP3 H270791 8.029 4.401 11.886 -0.5000 -0.7115 -0.9281 38073TIP3 OH270792 5.917 5.780 1.044 0.1465 0.2844 -0.0109 38073TIP3 H170793 5.967 5.787 0.963 0.4111 0.3149 0.1553 38073TIP3 H270794 5.879 5.867 1.058 0.3706 0.3689 0.0723 38074TIP3 OH270795 10.211 0.927 1.700 -0.4631 -0.0011 -0.2269 38074TIP3 H170796 10.197 1.013 1.738 -3.7971 0.9058 -2.9772 38074TIP3 H270797 10.264 0.943 1.622 -1.2326 -0.3995 -0.8388 38075TIP3 OH270798 11.151 4.835 3.681 -0.6847 0.4232 -0.2969 38075TIP3 H170799 11.182 4.798 3.763 0.4771 0.0891 -0.8524 38075TIP3 H270800 11.214 4.803 3.616 -0.3092 2.4315 -0.9799 38076TIP3 OH270801 10.151 4.251 0.992 0.0667 0.2138 -0.2040 38076TIP3 H170802 10.151 4.303 1.072 -0.7504 -1.0001 0.6261 38076TIP3 H270803 10.133 4.315 0.922 2.4149 1.5574 0.3249 38077TIP3 OH270804 2.533 1.424 10.924 0.0349 -0.4652 0.0432 38077TIP3 H170805 2.470 1.425 10.996 0.7594 1.6249 0.7298 38077TIP3 H270806 2.482 1.396 10.848 -1.7204 1.0627 0.5902 38078TIP3 OH270807 9.188 10.907 3.044 -0.2719 0.2312 0.3354 38078TIP3 H170808 9.194 10.812 3.037 0.6056 0.2736 0.3698 38078TIP3 H270809 9.119 10.931 2.983 0.5723 -0.2961 -0.8769 38079TIP3 OH270810 8.312 3.504 0.247 -0.7119 -0.3248 -0.3285 38079TIP3 H170811 8.243 3.485 0.310 -0.1558 -0.6247 0.1994 38079TIP3 H270812 8.323 3.599 0.251 -1.4445 -0.2153 -0.7935 38080TIP3 OH270813 3.908 2.986 5.420 -0.4015 -0.0609 0.5549 38080TIP3 H170814 3.953 3.070 5.431 0.4755 -0.2045 -1.4246 38080TIP3 H270815 3.974 2.921 5.444 0.6696 -0.2802 -2.5451 38081TIP3 OH270816 10.858 8.289 2.576 0.4177 -0.5402 -0.0493 38081TIP3 H170817 10.805 8.244 2.511 -0.0986 0.5947 -0.4403 38081TIP3 H270818 10.806 8.365 2.601 0.7024 -0.8171 1.5317 38082TIP3 OH270819 6.626 4.111 3.367 -0.1542 -0.3135 -1.2479 38082TIP3 H170820 6.684 4.035 3.370 -0.9233 -0.8915 -0.7152 38082TIP3 H270821 6.581 4.104 3.283 0.1317 -0.1655 -1.4173 38083TIP3 OH270822 11.418 2.519 3.001 -0.3944 -0.2818 -0.0533 38083TIP3 H170823 11.406 2.519 2.907 -0.6664 1.2981 -0.0512 38083TIP3 H270824 11.339 2.479 3.036 0.2389 -2.0261 -0.5070 38084TIP3 OH270825 5.300 0.952 3.543 0.3581 0.4036 -0.1291 38084TIP3 H170826 5.295 0.921 3.633 -1.0469 0.4056 -0.1905 38084TIP3 H270827 5.374 0.904 3.505 -0.6900 -1.6177 0.2601 38085TIP3 OH270828 9.957 4.775 3.934 0.4334 0.2361 0.0564 38085TIP3 H170829 9.993 4.841 3.875 -0.9809 1.4337 0.4821 38085TIP3 H270830 9.862 4.787 3.930 0.1901 -1.0988 0.9337 38086TIP3 OH270831 0.247 5.535 2.550 0.4110 -0.2651 0.2005 38086TIP3 H170832 0.210 5.491 2.473 0.6470 -3.3472 1.6979 38086TIP3 H270833 0.171 5.565 2.600 0.1809 -0.2957 -0.1295 38087TIP3 OH270834 9.393 3.231 4.151 0.4300 0.0615 -0.2029 38087TIP3 H170835 9.349 3.305 4.109 0.5300 -0.0657 -0.5372 38087TIP3 H270836 9.344 3.154 4.122 1.2135 -0.1370 -1.0558 38088TIP3 OH270837 11.505 0.417 2.027 -0.0408 -0.0705 -0.3066 38088TIP3 H170838 11.482 0.324 2.022 0.5310 -0.1806 -0.9732 38088TIP3 H270839 11.587 0.419 2.077 -0.8354 0.2250 1.0571 38089TIP3 OH270840 2.177 5.896 10.395 -0.1869 -0.1227 -0.3306 38089TIP3 H170841 2.229 5.946 10.458 -1.0005 -0.3995 0.5766 38089TIP3 H270842 2.102 5.952 10.376 1.4715 1.3208 -3.4247 38090TIP3 OH270843 8.908 3.351 4.491 0.3505 -0.2513 0.3672 38090TIP3 H170844 8.832 3.294 4.503 0.3512 -0.2867 0.2167 38090TIP3 H270845 8.941 3.368 4.579 -0.1258 0.1694 0.4677 38091TIP3 OH270846 5.196 3.531 2.711 -0.3908 0.3225 0.0734 38091TIP3 H170847 5.148 3.605 2.748 -0.6624 0.5901 -0.7942 38091TIP3 H270848 5.269 3.517 2.772 -0.2822 1.3608 0.2017 38092TIP3 OH270849 10.766 2.575 10.548 0.0963 -0.2543 -0.4455 38092TIP3 H170850 10.684 2.576 10.598 1.0047 -1.8424 1.1743 38092TIP3 H270851 10.792 2.667 10.545 0.2961 -0.0940 2.6260 38093TIP3 OH270852 9.843 10.600 3.635 0.6187 -0.5537 -0.2875 38093TIP3 H170853 9.779 10.530 3.651 -1.3561 1.3248 0.5468 38093TIP3 H270854 9.880 10.619 3.721 0.0181 0.4185 -0.2274 38094TIP3 OH270855 8.642 4.518 0.483 -0.1800 0.5381 0.6109 38094TIP3 H170856 8.670 4.603 0.514 0.8435 0.2828 0.4190 38094TIP3 H270857 8.615 4.533 0.392 -0.5701 0.7631 0.7612 38095TIP3 OH270858 8.616 2.782 11.559 0.1123 -0.0559 -0.7529 38095TIP3 H170859 8.711 2.795 11.562 0.4633 -2.3540 0.7181 38095TIP3 H270860 8.605 2.690 11.534 -1.6348 -0.3473 0.8671 38096TIP3 OH270861 8.627 1.346 3.772 -0.0994 0.4222 -0.4478 38096TIP3 H170862 8.542 1.388 3.785 -0.6213 -0.9904 0.9907 38096TIP3 H270863 8.640 1.347 3.677 -1.7873 0.5186 -0.6952 38097TIP3 OH270864 6.991 11.230 10.330 -0.4261 -0.0806 -0.2294 38097TIP3 H170865 7.005 11.269 10.416 0.6014 -1.9653 0.5085 38097TIP3 H270866 7.050 11.278 10.272 0.5223 -0.2537 0.5731 38098TIP3 OH270867 10.508 11.058 1.207 0.0260 0.0407 0.9288 38098TIP3 H170868 10.559 11.074 1.127 -3.6965 0.7043 -1.5443 38098TIP3 H270869 10.526 11.135 1.262 1.1376 0.5641 -0.1165 38099TIP3 OH270870 3.382 10.576 0.189 0.1848 0.3297 -0.1583 38099TIP3 H170871 3.418 10.664 0.175 -0.9962 1.0363 0.9417 38099TIP3 H270872 3.313 10.568 0.123 0.7243 -0.0229 -0.6734 38100TIP3 OH270873 9.298 5.350 12.646 -0.5364 -0.4380 0.1023 38100TIP3 H170874 9.346 5.380 12.569 -0.9288 1.3859 0.5177 38100TIP3 H270875 9.360 5.294 12.692 1.9468 3.0497 1.4570 38101TIP3 OH270876 10.708 11.441 13.033 0.4730 -0.5552 -0.0786 38101TIP3 H170877 10.710 11.534 13.014 -0.1583 -0.8396 -1.6961 38101TIP3 H270878 10.750 11.433 13.119 0.0213 1.2637 0.3550 38102TIP3 OH270879 10.771 2.024 4.857 0.1396 -0.0535 0.4257 38102TIP3 H170880 10.675 2.016 4.856 0.0572 0.8130 0.8344 38102TIP3 H270881 10.791 2.077 4.780 0.3440 -0.6413 0.0620 38103TIP3 OH270882 3.869 6.659 4.336 0.0755 -0.1705 -0.3667 38103TIP3 H170883 3.861 6.579 4.285 -0.2984 -0.9564 0.8736 38103TIP3 H270884 3.958 6.689 4.320 -0.2846 0.0804 -2.1063 38104TIP3 OH270885 11.063 4.679 4.559 -0.0074 -0.1833 0.2101 38104TIP3 H170886 11.062 4.769 4.592 1.3688 -0.2382 0.4688 38104TIP3 H270887 10.971 4.653 4.557 -0.4650 1.3714 -0.2679 38105TIP3 OH270888 11.496 5.132 4.831 0.2427 0.0953 -0.1990 38105TIP3 H170889 11.472 5.224 4.822 -1.3577 -0.2816 -0.1812 38105TIP3 H270890 11.515 5.121 4.924 -2.4555 -0.1637 0.4149 38106TIP3 OH270891 9.365 8.655 12.288 0.0050 -0.5596 0.1380 38106TIP3 H170892 9.379 8.583 12.227 2.0368 -0.9980 1.0329 38106TIP3 H270893 9.368 8.734 12.233 -2.5365 -1.0748 -0.8953 38107TIP3 OH270894 3.021 8.244 0.790 0.8042 -0.3069 -0.0267 38107TIP3 H170895 2.934 8.212 0.766 1.1743 -2.8193 1.6127 38107TIP3 H270896 3.080 8.197 0.731 1.1304 1.7792 -1.4987 38108TIP3 OH270897 10.090 2.966 13.370 0.6443 -0.3660 -0.0706 38108TIP3 H170898 10.032 2.990 13.298 0.6059 -1.8361 -0.5630 38108TIP3 H270899 10.130 2.884 13.342 1.9554 -0.0660 0.8429 38109TIP3 OH270900 4.973 5.259 3.189 0.7191 0.0346 -0.0633 38109TIP3 H170901 5.030 5.267 3.113 -2.1518 -1.4096 -2.5665 38109TIP3 H270902 4.939 5.347 3.204 -0.7700 -0.1062 -2.2852 38110TIP3 OH270903 0.999 0.994 2.332 0.5876 0.1487 -0.3540 38110TIP3 H170904 0.957 1.072 2.295 -1.2444 0.3557 1.9934 38110TIP3 H270905 1.003 0.932 2.259 1.5892 2.1594 -2.1416 38111TIP3 OH270906 8.034 8.047 2.267 0.3904 0.6491 -0.0276 38111TIP3 H170907 8.069 8.023 2.352 -1.1325 -0.9048 0.2146 38111TIP3 H270908 7.941 8.061 2.283 0.3245 1.7013 -1.1881 38112TIP3 OH270909 7.479 6.392 2.034 -0.2058 0.0838 0.4453 38112TIP3 H170910 7.568 6.425 2.038 -0.3532 0.4418 0.8343 38112TIP3 H270911 7.424 6.470 2.046 -0.5711 -0.1324 0.2112 38113TIP3 OH270912 2.137 2.783 3.949 -0.2682 -0.5604 0.1591 38113TIP3 H170913 2.130 2.871 3.986 0.2078 -0.1180 -0.7556 38113TIP3 H270914 2.218 2.785 3.897 -2.0885 -0.3416 -2.9055 38114TIP3 OH270915 7.933 5.347 0.407 0.3520 -0.1102 -0.5451 38114TIP3 H170916 7.971 5.323 0.492 -0.8008 -2.0178 -0.5048 38114TIP3 H270917 7.921 5.442 0.413 -1.7450 -0.4150 2.3611 38115TIP3 OH270918 5.872 8.711 0.023 -0.4730 0.0357 0.1066 38115TIP3 H170919 5.782 8.682 0.038 -0.4600 -1.5925 -2.4630 38115TIP3 H270920 5.914 8.702 0.109 -2.2232 -1.0939 0.9213 38116TIP3 OH270921 0.372 4.839 1.339 -0.1118 -0.5917 -0.2910 38116TIP3 H170922 0.465 4.818 1.327 0.3906 -0.0395 2.0969 38116TIP3 H270923 0.368 4.935 1.337 -0.3577 -0.5544 1.0438 38117TIP3 OH270924 5.991 11.140 2.292 -0.2137 -0.0139 -0.0599 38117TIP3 H170925 5.937 11.150 2.370 -0.5099 -2.4946 0.1147 38117TIP3 H270926 5.942 11.187 2.224 -2.4165 -1.7412 0.2062 38118TIP3 OH270927 11.499 2.035 3.851 0.2368 -0.4435 -0.0858 38118TIP3 H170928 11.574 2.079 3.890 -0.9604 -0.3797 2.3213 38118TIP3 H270929 11.524 1.942 3.849 1.3101 -0.1652 -1.7053 38119TIP3 OH270930 7.714 9.158 2.159 -0.6164 -0.0341 -0.3404 38119TIP3 H170931 7.739 9.213 2.234 -1.7413 0.4128 -0.2640 38119TIP3 H270932 7.619 9.169 2.153 -0.6497 -0.7603 -1.2974 38120TIP3 OH270933 9.013 3.841 2.138 -0.4024 -0.0230 -0.2622 38120TIP3 H170934 9.031 3.899 2.211 -0.8981 -1.1510 0.7885 38120TIP3 H270935 9.082 3.860 2.074 0.3748 0.5696 0.7355 38121TIP3 OH270936 4.044 10.173 10.118 -0.5035 0.2278 -0.0302 38121TIP3 H170937 4.067 10.158 10.026 0.2431 -0.8858 0.3139 38121TIP3 H270938 3.984 10.248 10.116 0.8077 1.3112 -1.2689 38122TIP3 OH270939 3.423 4.351 4.895 0.6026 0.0831 0.1049 38122TIP3 H170940 3.493 4.416 4.891 0.4522 0.3619 1.5083 38122TIP3 H270941 3.422 4.322 4.986 -0.3846 -0.7165 -0.1406 38123TIP3 OH270942 7.744 11.439 1.168 0.3322 0.0807 1.1031 38123TIP3 H170943 7.805 11.498 1.124 0.9906 0.1060 2.0285 38123TIP3 H270944 7.795 11.400 1.239 -0.4308 -0.7093 1.2377 38124TIP3 OH270945 6.880 2.247 1.831 -0.1343 0.0098 0.1434 38124TIP3 H170946 6.908 2.333 1.800 -0.2414 -0.2178 -0.5964 38124TIP3 H270947 6.801 2.228 1.781 0.4907 -0.9894 -0.4813 38125TIP3 OH270948 2.585 2.646 4.494 0.3079 -0.3407 -0.2303 38125TIP3 H170949 2.546 2.689 4.570 0.0720 1.1361 -1.1540 38125TIP3 H270950 2.677 2.671 4.497 0.6965 -1.7113 0.4970 38126TIP3 OH270951 0.943 3.891 4.147 0.2458 -0.6942 -0.5600 38126TIP3 H170952 0.910 3.801 4.140 -1.8987 0.0841 -1.3844 38126TIP3 H270953 1.038 3.883 4.135 -0.0936 -2.6478 -2.7449 38127TIP3 OH270954 3.301 10.516 4.203 0.3798 0.2138 0.4768 38127TIP3 H170955 3.355 10.580 4.157 1.6982 -0.6380 0.7729 38127TIP3 H270956 3.293 10.551 4.292 0.9904 0.0552 0.6025 38128TIP3 OH270957 8.390 5.863 2.203 -0.6066 -0.5528 -0.1265 38128TIP3 H170958 8.428 5.949 2.221 -0.4556 -0.2267 -1.8872 38128TIP3 H270959 8.448 5.801 2.248 0.7940 0.0915 -0.9860 38129TIP3 OH270960 5.451 2.563 0.133 0.2363 0.1616 0.0815 38129TIP3 H170961 5.359 2.537 0.130 0.5499 -0.9421 -1.0215 38129TIP3 H270962 5.450 2.656 0.109 -0.5773 0.1336 -0.0371 38130TIP3 OH270963 11.104 10.610 4.098 0.3357 -0.8430 -0.5613 38130TIP3 H170964 11.069 10.542 4.040 -0.7253 1.2466 -2.5438 38130TIP3 H270965 11.167 10.657 4.044 -0.6742 1.1890 -0.0473 38131TIP3 OH270966 2.114 7.271 4.266 -0.0973 0.5175 0.0094 38131TIP3 H170967 2.052 7.343 4.276 -0.3247 0.2638 0.4669 38131TIP3 H270968 2.077 7.216 4.197 0.2378 0.9947 -0.5686 38132TIP3 OH270969 3.835 1.854 0.989 0.0558 0.5181 -0.1446 38132TIP3 H170970 3.910 1.796 0.997 0.8746 1.7137 1.0060 38132TIP3 H270971 3.855 1.910 0.914 1.0448 1.8548 1.0859 38133TIP3 OH270972 5.841 5.118 4.677 0.3818 0.0671 -0.2492 38133TIP3 H170973 5.904 5.076 4.618 0.0779 0.6026 -0.9678 38133TIP3 H270974 5.756 5.081 4.651 0.2295 0.4103 -0.2409 38134TIP3 OH270975 4.933 10.237 13.145 -0.0583 -0.1729 -0.5305 38134TIP3 H170976 4.933 10.320 13.098 1.3846 0.5039 0.5909 38134TIP3 H270977 4.916 10.171 13.077 -2.7486 1.1007 -1.2049 38135TIP3 OH270978 10.161 3.110 4.733 -0.4014 0.0696 -0.2816 38135TIP3 H170979 10.193 3.034 4.685 2.2658 -0.1426 1.6077 38135TIP3 H270980 10.077 3.081 4.770 0.0021 -1.5624 -0.5556 38136TIP3 OH270981 11.521 3.363 11.581 0.8724 -0.1372 0.3516 38136TIP3 H170982 11.543 3.452 11.553 0.0867 -0.1753 -0.4033 38136TIP3 H270983 11.468 3.375 11.660 0.6766 0.0671 0.1884 38137TIP3 OH270984 8.836 3.399 3.377 -0.1379 0.7965 -0.1782 38137TIP3 H170985 8.751 3.424 3.341 -0.1794 0.6039 -0.2139 38137TIP3 H270986 8.858 3.317 3.334 -1.2458 -0.6727 1.8748 38138TIP3 OH270987 2.852 0.052 2.606 -0.0495 -0.3425 0.0483 38138TIP3 H170988 2.834 0.125 2.547 1.0640 -0.2344 -0.1855 38138TIP3 H270989 2.917 0.086 2.667 0.1015 -0.9764 0.2516 38139TIP3 OH270990 5.377 2.108 1.949 -0.6535 0.5002 0.2713 38139TIP3 H170991 5.459 2.141 1.912 -0.5121 0.7827 0.8263 38139TIP3 H270992 5.341 2.181 1.999 -0.9465 0.1929 0.5178 38140TIP3 OH270993 8.219 10.495 9.082 -0.2091 0.5540 0.0823 38140TIP3 H170994 8.274 10.441 9.139 1.4686 2.0314 -0.0419 38140TIP3 H270995 8.160 10.432 9.039 1.1189 -1.0756 0.5198 38141TIP3 OH270996 8.236 5.385 11.160 -0.0036 -0.2202 -0.8527 38141TIP3 H170997 8.328 5.362 11.150 0.8689 1.8224 1.3710 38141TIP3 H270998 8.228 5.414 11.251 -2.8614 -0.3252 -0.9699 38142TIP3 OH270999 8.764 5.501 2.368 -0.0842 -0.1456 -0.0620 38142TIP3 H171000 8.801 5.416 2.344 -0.8172 -0.5124 0.0864 38142TIP3 H271001 8.803 5.562 2.306 -0.4350 -0.7702 -0.9223 38143TIP3 OH271002 6.985 2.615 4.176 0.3915 -0.2060 -0.0986 38143TIP3 H171003 7.034 2.543 4.136 1.0480 0.7230 -0.9951 38143TIP3 H271004 7.032 2.634 4.257 0.4232 -0.5362 -0.0375 38144TIP3 OH271005 4.496 11.260 3.467 -0.2035 0.3216 0.3436 38144TIP3 H171006 4.467 11.264 3.558 -1.6763 1.8349 -0.1422 38144TIP3 H271007 4.576 11.314 3.466 1.0705 -1.4583 1.1129 38145TIP3 OH271008 6.757 1.813 13.349 0.1947 -0.5376 0.0629 38145TIP3 H171009 6.727 1.833 13.261 -1.3611 1.4635 0.9601 38145TIP3 H271010 6.852 1.821 13.344 0.0656 0.6824 -1.2016 38146TIP3 OH271011 0.069 5.134 12.239 -0.2839 -0.2871 -0.0198 38146TIP3 H171012 0.033 5.098 12.158 -2.4634 0.2824 0.6211 38146TIP3 H271013 0.115 5.061 12.279 0.8089 -0.5857 -1.7245 38147TIP3 OH271014 8.184 8.098 3.183 -0.0577 0.1188 0.4163 38147TIP3 H171015 8.139 8.158 3.124 -1.9395 -0.3260 1.3147 38147TIP3 H271016 8.233 8.039 3.126 -0.0789 1.0217 -0.5667 38148TIP3 OH271017 3.806 6.522 10.789 0.2966 -0.3323 -0.0432 38148TIP3 H171018 3.879 6.497 10.731 0.4634 -0.8096 0.3690 38148TIP3 H271019 3.835 6.604 10.829 0.3451 -0.1996 -0.3440 38149TIP3 OH271020 11.311 7.817 2.375 0.3236 -0.8020 0.2770 38149TIP3 H171021 11.235 7.769 2.342 0.2109 -0.5219 0.1301 38149TIP3 H271022 11.346 7.863 2.298 -0.2124 0.2217 0.6295 38150TIP3 OH271023 0.486 6.890 13.119 -0.5263 -0.1086 -0.3726 38150TIP3 H171024 0.487 6.795 13.107 0.8386 -0.8161 3.7004 38150TIP3 H271025 0.574 6.918 13.095 -0.2351 -0.2792 0.4519 38151TIP3 OH271026 1.432 8.959 1.681 0.2912 0.3173 0.1405 38151TIP3 H171027 1.347 8.918 1.663 1.2878 -1.6272 -0.4726 38151TIP3 H271028 1.465 8.912 1.757 -0.4685 3.1953 2.4162 38152TIP3 OH271029 11.108 5.480 13.218 0.5243 0.7384 0.2603 38152TIP3 H171030 11.070 5.513 13.299 -1.1562 -0.4058 -0.0077 38152TIP3 H271031 11.179 5.423 13.246 -0.2152 0.1462 0.9583 38153TIP3 OH271032 6.893 2.059 3.318 -0.1281 0.1486 -0.0700 38153TIP3 H171033 6.954 1.994 3.283 -1.3785 -1.0536 -0.1283 38153TIP3 H271034 6.808 2.035 3.280 -0.8199 1.1347 0.7939 38154TIP3 OH271035 6.267 9.748 11.513 0.0661 -0.5454 0.2408 38154TIP3 H171036 6.203 9.757 11.442 1.4300 1.7667 -0.8322 38154TIP3 H271037 6.352 9.745 11.468 0.8293 -1.9510 1.6969 38155TIP3 OH271038 11.488 11.306 0.123 0.1397 0.1608 -0.5608 38155TIP3 H171039 11.433 11.231 0.147 -0.0601 0.0758 -1.2879 38155TIP3 H271040 11.433 11.382 0.138 1.2702 0.4736 3.1622 38156TIP3 OH271041 7.887 2.969 4.733 -0.1907 -0.2885 -0.2565 38156TIP3 H171042 7.979 2.971 4.760 0.0400 0.4579 -1.0646 38156TIP3 H271043 7.876 3.048 4.680 -1.0853 -0.8100 -0.8624 38157TIP3 OH271044 2.144 5.423 12.286 0.2700 0.4340 -0.7016 38157TIP3 H171045 2.235 5.440 12.311 -0.0310 -0.9496 1.6824 38157TIP3 H271046 2.095 5.498 12.321 0.3385 0.4507 -0.6413 38158TIP3 OH271047 9.963 0.801 4.040 -0.0856 -0.3987 0.2814 38158TIP3 H171048 9.958 0.734 3.972 -1.9536 0.5355 -0.5775 38158TIP3 H271049 9.988 0.881 3.994 0.5094 -0.1437 1.0237 38159TIP3 OH271050 5.995 1.411 13.103 -0.2931 -0.0692 0.6029 38159TIP3 H171051 6.065 1.361 13.062 0.0453 0.8136 0.0787 38159TIP3 H271052 6.032 1.499 13.114 0.0220 -0.4839 3.7721 38160TIP3 OH271053 1.169 2.904 1.523 -0.1219 -0.6704 0.8238 38160TIP3 H171054 1.143 2.961 1.595 -2.0163 -1.8865 1.1624 38160TIP3 H271055 1.105 2.921 1.454 0.6650 -0.7462 0.0569 38161TIP3 OH271056 1.832 6.069 4.901 0.1824 -0.2181 0.2879 38161TIP3 H171057 1.907 6.106 4.855 -0.7966 -1.5116 -2.5797 38161TIP3 H271058 1.788 6.145 4.939 0.9006 1.0092 -1.2282 38162TIP3 OH271059 7.381 3.517 3.696 0.0661 -0.0921 0.5196 38162TIP3 H171060 7.400 3.544 3.606 -0.9093 0.0731 0.3470 38162TIP3 H271061 7.342 3.430 3.687 0.6388 -0.3915 0.8529 38163TIP3 OH271062 7.806 9.669 0.197 0.0868 0.0318 -0.1027 38163TIP3 H171063 7.864 9.745 0.189 -0.0234 0.0891 -0.3692 38163TIP3 H271064 7.749 9.674 0.120 0.2627 -0.4815 -0.2687 38164TIP3 OH271065 0.763 0.891 4.554 0.3270 0.1805 -0.2144 38164TIP3 H171066 0.689 0.869 4.610 -0.1596 1.2770 -0.4148 38164TIP3 H271067 0.839 0.853 4.598 -0.4404 -1.7474 -0.4682 38165TIP3 OH271068 5.739 1.429 3.537 0.2336 -0.5818 0.0452 38165TIP3 H171069 5.754 1.393 3.624 -1.0139 -0.8410 0.1749 38165TIP3 H271070 5.691 1.511 3.553 1.1015 0.0095 -0.3452 38166TIP3 OH271071 3.439 10.781 0.546 -0.0382 -0.1163 0.0098 38166TIP3 H171072 3.377 10.854 0.549 -2.0581 -1.7455 0.8191 38166TIP3 H271073 3.465 10.768 0.638 1.8015 0.7249 -0.3479 38167TIP3 OH271074 1.673 5.200 4.530 0.0216 -0.3672 0.0032 38167TIP3 H171075 1.607 5.160 4.473 -1.3957 -0.2190 1.4881 38167TIP3 H271076 1.626 5.222 4.610 1.6054 0.9225 0.6300 38168TIP3 OH271077 8.896 1.950 3.985 -0.5115 -0.4710 0.1064 38168TIP3 H171078 8.966 1.902 3.940 -0.7377 0.3023 -1.1178 38168TIP3 H271079 8.816 1.904 3.962 -0.8877 1.1458 -2.1420 38169TIP3 OH271080 9.588 3.901 3.034 -0.4912 0.3820 0.4050 38169TIP3 H171081 9.650 3.831 3.011 0.7109 1.5127 0.0766 38169TIP3 H271082 9.538 3.915 2.953 0.6443 1.2422 -0.1873 38170TIP3 OH271083 8.739 5.990 0.236 -0.5342 -0.4692 0.4572 38170TIP3 H171084 8.804 6.033 0.292 0.3007 0.4144 -1.1247 38170TIP3 H271085 8.783 5.911 0.205 -0.1076 0.2064 -0.7363 38171TIP3 OH271086 3.470 0.275 4.564 -0.3419 0.2223 0.2899 38171TIP3 H171087 3.418 0.354 4.574 0.4031 1.2306 -2.9221 38171TIP3 H271088 3.446 0.240 4.478 1.3200 -1.5503 0.4678 38172TIP3 OH271089 2.224 1.108 2.644 -0.4170 0.6339 -0.2289 38172TIP3 H171090 2.283 1.034 2.652 -1.8747 -0.5413 0.0510 38172TIP3 H271091 2.267 1.167 2.581 0.8857 -0.3094 -0.2448 38173TIP3 OH271092 2.057 2.785 12.302 -0.5406 0.0864 -0.8180 38173TIP3 H171093 2.136 2.749 12.262 -0.3299 -1.5073 0.8848 38173TIP3 H271094 2.005 2.708 12.325 -1.6550 1.0271 -0.0598 38174TIP3 OH271095 5.879 10.958 12.422 0.4424 1.0119 0.2018 38174TIP3 H171096 5.928 10.962 12.504 0.5781 -0.2857 0.1988 38174TIP3 H271097 5.936 10.911 12.361 0.0926 1.4273 -0.4616 38175TIP3 OH271098 7.362 10.618 1.747 0.1629 -0.1969 0.5822 38175TIP3 H171099 7.421 10.565 1.801 1.1167 2.2607 2.1388 38175TIP3 H271100 7.335 10.690 1.805 0.2886 1.9669 -1.8424 38176TIP3 OH271101 4.560 9.519 12.727 0.4325 -0.4872 -0.9466 38176TIP3 H171102 4.634 9.486 12.778 0.0108 0.7423 0.5162 38176TIP3 H271103 4.485 9.514 12.787 0.3442 3.0833 -0.5536 38177TIP3 OH271104 10.448 5.396 10.763 -0.0726 -0.1345 -0.6643 38177TIP3 H171105 10.499 5.427 10.837 -0.2492 1.7244 -1.2726 38177TIP3 H271106 10.507 5.335 10.718 1.0094 0.7084 -0.4372 38178TIP3 OH271107 11.388 4.911 3.182 -0.4108 -0.3002 -0.0937 38178TIP3 H171108 11.374 4.817 3.194 -0.5559 -0.0129 2.5327 38178TIP3 H271109 11.479 4.917 3.151 -0.0254 -1.2854 0.7620 38179TIP3 OH271110 7.790 9.451 3.938 0.0557 0.4636 -0.1891 38179TIP3 H171111 7.857 9.428 4.003 0.5454 0.1887 -0.7717 38179TIP3 H271112 7.840 9.464 3.857 -0.6407 -0.0816 -0.7115 38180TIP3 OH271113 10.917 0.420 1.866 -0.0880 -0.0048 0.2434 38180TIP3 H171114 10.938 0.411 1.959 1.2459 -0.3659 -0.0647 38180TIP3 H271115 10.998 0.395 1.821 -1.0644 -0.9615 -1.0594 38181TIP3 OH271116 0.497 2.478 5.067 0.4347 -0.8627 -0.4604 38181TIP3 H171117 0.483 2.402 5.123 1.1340 -1.9016 -1.6317 38181TIP3 H271118 0.549 2.538 5.120 1.2361 -1.8988 -0.0489 38182TIP3 OH271119 4.878 3.531 0.955 0.1990 0.7252 -0.3035 38182TIP3 H171120 4.826 3.460 0.919 0.0331 0.4183 0.5400 38182TIP3 H271121 4.877 3.598 0.887 -0.2916 0.2389 -0.7797 38183TIP3 OH271122 6.038 3.275 3.169 -0.1308 -0.3249 -0.1667 38183TIP3 H171123 5.967 3.294 3.230 0.0584 -0.7261 0.1792 38183TIP3 H271124 5.994 3.243 3.090 -0.4383 1.0759 -0.6047 38184TIP3 OH271125 7.434 7.696 3.082 -0.2769 0.1510 -0.3020 38184TIP3 H171126 7.415 7.713 3.174 -0.4039 -0.8695 -0.1262 38184TIP3 H271127 7.359 7.645 3.051 -0.6865 1.2974 -1.2321 38185TIP3 OH271128 1.533 10.479 13.373 0.2208 -0.2101 -0.2690 38185TIP3 H171129 1.533 10.399 13.320 0.8251 0.7824 -1.8190 38185TIP3 H271130 1.463 10.532 13.336 -0.2038 -0.0050 0.7862 38186TIP3 OH271131 0.460 7.610 4.593 0.0920 0.0743 0.6122 38186TIP3 H171132 0.413 7.671 4.651 -0.0766 0.5240 0.0158 38186TIP3 H271133 0.409 7.529 4.598 -1.4822 0.8856 -0.9053 38187TIP3 OH271134 1.249 2.729 10.732 -0.2084 -0.0289 0.2948 38187TIP3 H171135 1.268 2.813 10.775 0.0990 0.7406 -1.2606 38187TIP3 H271136 1.263 2.663 10.800 0.5572 1.1035 1.2746 38188TIP3 OH271137 1.370 2.162 5.203 0.1262 -0.0072 -0.1353 38188TIP3 H171138 1.458 2.178 5.169 0.2157 2.4735 1.0641 38188TIP3 H271139 1.331 2.249 5.210 -1.1497 -0.7087 2.6637 38189TIP3 OH271140 5.359 11.253 1.947 -0.5387 0.5859 -0.7564 38189TIP3 H171141 5.334 11.164 1.922 0.9891 -0.0903 -0.0173 38189TIP3 H271142 5.299 11.309 1.899 -1.4803 -0.8379 -1.3121 38190TIP3 OH271143 8.671 3.906 13.578 -0.0357 0.1325 0.2900 38190TIP3 H171144 8.734 3.884 13.510 0.4881 2.7446 -0.1567 38190TIP3 H271145 8.672 3.830 13.636 -0.8912 -2.4196 -2.8018 38191TIP3 OH271146 11.474 11.533 2.709 0.0268 -0.0943 -0.3369 38191TIP3 H171147 11.537 11.464 2.729 0.7395 0.8725 0.9410 38191TIP3 H271148 11.462 11.580 2.792 -1.3608 0.5810 -0.8748 38192TIP3 OH271149 6.329 6.443 1.868 0.3170 0.4999 0.2625 38192TIP3 H171150 6.329 6.348 1.860 -0.1613 0.3572 1.6328 38192TIP3 H271151 6.369 6.460 1.954 0.1211 1.5202 0.1734 38193TIP3 OH271152 10.421 9.152 3.778 0.1614 0.2127 -0.0908 38193TIP3 H171153 10.512 9.177 3.759 -0.0735 1.6465 0.5634 38193TIP3 H271154 10.370 9.192 3.708 -0.1454 0.9398 0.5388 38194TIP3 OH271155 2.150 3.667 3.341 -0.0400 -0.6794 -0.3217 38194TIP3 H171156 2.243 3.662 3.321 -0.2210 0.5310 -1.6683 38194TIP3 H271157 2.121 3.576 3.345 1.5941 -1.2087 2.4269 38195TIP3 OH271158 8.370 7.129 4.510 -0.0938 -0.2177 0.2897 38195TIP3 H171159 8.293 7.078 4.483 0.6462 -1.2014 -0.0036 38195TIP3 H271160 8.433 7.116 4.439 1.0240 -0.9252 1.3681 38196TIP3 OH271161 3.842 9.935 4.886 -0.2109 0.3476 -0.3659 38196TIP3 H171162 3.786 10.012 4.896 -0.4537 0.2221 -0.7594 38196TIP3 H271163 3.793 9.864 4.928 -1.1340 -0.1340 -2.1802 38197TIP3 OH271164 7.588 2.030 3.887 -0.1354 0.2492 0.4856 38197TIP3 H171165 7.571 2.121 3.913 -0.4081 0.5072 -0.5588 38197TIP3 H271166 7.545 2.021 3.802 1.9042 -0.1526 -0.5587 38198TIP3 OH271167 7.773 2.825 3.325 0.1405 -0.2934 0.3403 38198TIP3 H171168 7.752 2.897 3.385 -1.6281 0.1221 -0.7175 38198TIP3 H271169 7.792 2.751 3.383 -2.0064 -0.0399 1.4716 38199TIP3 OH271170 3.113 6.673 4.224 0.4767 -0.4268 -0.5240 38199TIP3 H171171 3.050 6.744 4.215 1.9509 0.7313 -2.3891 38199TIP3 H271172 3.061 6.593 4.211 -0.7078 0.4521 -1.3483 38200TIP3 OH271173 0.686 4.240 11.954 0.2457 -0.2368 -0.1205 38200TIP3 H171174 0.614 4.182 11.978 -0.5554 0.8438 0.2219 38200TIP3 H271175 0.726 4.264 12.038 -1.1295 1.7626 0.0566 38201TIP3 OH271176 4.267 1.230 9.260 -0.4512 -0.1891 0.0311 38201TIP3 H171177 4.309 1.149 9.231 0.3812 0.6211 -1.1304 38201TIP3 H271178 4.312 1.299 9.212 -2.9631 0.7680 -1.1529 38202TIP3 OH271179 4.185 7.061 2.099 0.1115 0.1784 -0.3747 38202TIP3 H171180 4.154 7.019 2.180 2.2555 0.3236 0.5753 38202TIP3 H271181 4.200 6.988 2.038 2.3697 -0.4002 0.7658 38203TIP3 OH271182 8.230 5.351 10.553 0.0650 -0.1010 -0.0559 38203TIP3 H171183 8.264 5.423 10.500 -0.4344 0.2359 0.0813 38203TIP3 H271184 8.243 5.274 10.498 -0.2772 0.2212 -0.5945 38204TIP3 OH271185 9.626 3.463 0.704 0.0267 0.0226 0.5033 38204TIP3 H171186 9.538 3.496 0.722 -0.6802 -0.9807 -0.9364 38204TIP3 H271187 9.664 3.529 0.647 -0.1438 0.0096 0.3723 38205TIP3 OH271188 4.495 11.502 0.525 -0.3677 -0.6534 -0.4386 38205TIP3 H171189 4.488 11.438 0.454 -0.3103 -1.1362 -0.0147 38205TIP3 H271190 4.583 11.489 0.560 0.1473 0.5652 -1.1878 38206TIP3 OH271191 7.982 10.142 4.478 -0.1032 -0.7272 0.5754 38206TIP3 H171192 8.064 10.130 4.526 0.3177 -0.9296 -0.1814 38206TIP3 H271193 7.945 10.054 4.471 -0.5716 -0.5913 1.2239 38207TIP3 OH271194 6.754 11.102 1.061 -0.1661 0.1908 -0.4664 38207TIP3 H171195 6.736 11.181 1.010 -0.0176 -0.0857 -0.9610 38207TIP3 H271196 6.810 11.131 1.133 1.3687 0.2599 -1.6281 38208TIP3 OH271197 5.902 1.488 1.740 0.9731 0.4809 -0.2310 38208TIP3 H171198 5.812 1.505 1.712 1.2435 1.7320 -0.4209 38208TIP3 H271199 5.941 1.438 1.669 0.2441 -0.6840 0.1594 38209TIP3 OH271200 7.798 9.596 12.775 -0.0434 0.1385 0.0894 38209TIP3 H171201 7.729 9.529 12.779 -0.1782 0.1663 -1.3098 38209TIP3 H271202 7.760 9.666 12.721 1.0470 0.1711 -0.6591 38210TIP3 OH271203 10.742 9.412 3.252 -0.4316 0.0284 0.2776 38210TIP3 H171204 10.686 9.341 3.282 -1.0134 0.0752 -0.6562 38210TIP3 H271205 10.814 9.368 3.207 -0.3253 0.0058 0.4678 38211TIP3 OH271206 8.855 11.243 13.490 0.0984 0.4019 -0.2485 38211TIP3 H171207 8.913 11.172 13.464 -0.8076 -0.5871 0.3506 38211TIP3 H271208 8.876 11.314 13.430 0.6887 -0.5314 -1.1780 38212TIP3 OH271209 10.989 3.958 0.339 -0.3807 -0.5592 -0.4568 38212TIP3 H171210 10.946 4.028 0.388 0.7789 -0.5326 0.5714 38212TIP3 H271211 10.950 3.878 0.373 1.4003 -0.6306 1.6258 38213TIP3 OH271212 8.929 7.728 1.267 0.2730 0.2040 -0.0037 38213TIP3 H171213 8.999 7.697 1.324 -0.7010 0.0998 1.2040 38213TIP3 H271214 8.943 7.683 1.184 1.2447 -0.3186 0.4287 38214TIP3 OH271215 0.678 5.269 2.558 0.4189 0.1081 -0.1487 38214TIP3 H171216 0.622 5.322 2.502 -1.1228 -1.8969 -0.6172 38214TIP3 H271217 0.766 5.277 2.521 -0.2955 0.0783 -1.9099 38215TIP3 OH271218 6.738 7.482 3.070 -0.4551 -0.3130 -0.2034 38215TIP3 H171219 6.754 7.418 3.139 2.1375 -0.0069 -0.4411 38215TIP3 H271220 6.709 7.430 2.995 -1.8609 -0.7909 0.6332 38216TIP3 OH271221 6.555 1.500 3.790 -0.4004 0.3480 -0.0807 38216TIP3 H171222 6.542 1.582 3.837 -0.4315 0.4213 -0.2159 38216TIP3 H271223 6.467 1.465 3.777 -0.3355 -0.1762 0.7989 38217TIP3 OH271224 5.075 6.949 2.084 0.3418 -0.2752 0.1272 38217TIP3 H171225 4.991 6.904 2.096 1.1034 -2.3269 -1.5844 38217TIP3 H271226 5.132 6.912 2.152 0.7740 -1.4367 -0.8434 38218TIP3 OH271227 7.229 4.508 3.520 0.3500 -0.3793 0.0014 38218TIP3 H171228 7.279 4.524 3.441 0.2221 0.6356 0.1105 38218TIP3 H271229 7.144 4.548 3.503 -0.9708 -3.2227 -0.7085 38219TIP3 OH271230 4.206 10.917 2.661 0.2149 0.2212 0.0689 38219TIP3 H171231 4.222 11.008 2.688 0.2499 0.4777 -0.7648 38219TIP3 H271232 4.286 10.871 2.683 0.3864 0.5037 0.0481 38220TIP3 OH271233 1.222 9.689 1.519 0.1138 -0.4060 -0.2457 38220TIP3 H171234 1.289 9.697 1.452 0.8804 0.4147 0.5993 38220TIP3 H271235 1.141 9.718 1.475 0.3417 -1.1520 -1.1856 38221TIP3 OH271236 7.532 9.180 13.171 -0.3105 0.3073 -0.1291 38221TIP3 H171237 7.548 9.253 13.230 1.5784 -0.3143 0.1836 38221TIP3 H271238 7.605 9.182 13.109 -0.3661 -1.1347 -0.2912 38222TIP3 OH271239 0.647 3.781 2.396 -0.3258 0.1500 0.3060 38222TIP3 H171240 0.734 3.742 2.408 -1.0727 -1.5613 0.4345 38222TIP3 H271241 0.596 3.712 2.352 -1.6141 1.1311 0.2110 38223TIP3 OH271242 5.976 4.655 12.762 0.2379 -0.6554 -0.5585 38223TIP3 H171243 5.897 4.661 12.816 -0.2040 -1.1147 -1.1395 38223TIP3 H271244 6.047 4.648 12.825 -0.3028 -1.6409 -0.0337 38224TIP3 OH271245 9.614 7.839 2.369 -0.2706 -0.5609 0.3628 38224TIP3 H171246 9.701 7.877 2.366 -1.1858 1.5969 -0.7454 38224TIP3 H271247 9.595 7.830 2.463 0.0966 1.5427 0.6764 38225TIP3 OH271248 10.266 8.823 1.865 -0.1473 0.9564 -0.3918 38225TIP3 H171249 10.201 8.872 1.915 0.3383 1.7976 -0.5619 38225TIP3 H271250 10.327 8.790 1.931 -0.7881 0.0724 -0.2216 38226TIP3 OH271251 6.983 5.741 1.688 0.3594 -0.0072 0.1713 38226TIP3 H171252 7.078 5.751 1.679 0.3378 -0.5334 -0.8621 38226TIP3 H271253 6.971 5.652 1.721 0.2260 0.0031 0.1517 38227TIP3 OH271254 8.464 1.603 2.449 -0.3384 -0.0011 -0.2133 38227TIP3 H171255 8.459 1.512 2.417 0.8343 -0.1418 -0.0374 38227TIP3 H271256 8.392 1.611 2.511 0.4129 -1.2675 0.8628 38228TIP3 OH271257 10.062 4.709 2.922 0.8323 -0.4321 0.0648 38228TIP3 H171258 10.028 4.757 2.998 0.7426 -0.2576 -0.0868 38228TIP3 H271259 10.155 4.730 2.920 0.9363 -0.8446 0.4310 38229TIP3 OH271260 8.976 8.798 3.597 0.3187 -0.6410 -0.0518 38229TIP3 H171261 9.053 8.845 3.566 0.2630 -0.2330 0.4156 38229TIP3 H271262 8.945 8.749 3.521 1.2093 -1.0482 -0.1626 38230TIP3 OH271263 4.582 2.991 4.168 0.3544 0.3287 -0.0562 38230TIP3 H171264 4.491 3.022 4.173 0.5492 0.7448 1.5289 38230TIP3 H271265 4.575 2.904 4.129 -0.6429 0.6635 -0.6670 38231TIP3 OH271266 4.112 11.549 1.906 0.6509 0.2209 -0.3363 38231TIP3 H171267 4.168 11.532 1.981 -0.0989 -1.7128 -0.1518 38231TIP3 H271268 4.162 11.517 1.831 -0.0183 -1.1931 -0.2097 38232TIP3 OH271269 10.688 10.677 13.438 -0.1299 -0.1490 -0.2627 38232TIP3 H171270 10.746 10.704 13.367 0.5269 1.3390 0.7780 38232TIP3 H271271 10.609 10.731 13.426 -0.3342 -0.4594 -0.3171 38233TIP3 OH271272 3.797 3.820 2.573 0.3760 0.4908 -0.0982 38233TIP3 H171273 3.859 3.748 2.565 0.0574 0.2993 -1.0451 38233TIP3 H271274 3.798 3.862 2.486 0.1405 1.2769 0.2706 38234TIP3 OH271275 4.230 3.451 1.672 0.2321 -0.1910 -0.2573 38234TIP3 H171276 4.212 3.490 1.758 2.0566 0.4042 -0.0824 38234TIP3 H271277 4.252 3.526 1.616 0.1392 -0.6633 -0.9353 38235TIP3 OH271278 3.917 9.292 11.868 0.2625 -0.3485 -0.1096 38235TIP3 H171279 3.920 9.210 11.917 -1.1281 0.3071 1.1629 38235TIP3 H271280 3.960 9.272 11.785 1.0085 -2.0234 0.6384 38236TIP3 OH271281 3.941 6.428 1.714 0.4151 0.3358 -0.0375 38236TIP3 H171282 3.989 6.470 1.643 -0.1425 1.9642 0.5074 38236TIP3 H271283 3.849 6.442 1.693 0.1875 3.1835 2.2076 38237TIP3 OH271284 8.197 11.413 1.216 0.8919 -0.2099 0.3831 38237TIP3 H171285 8.235 11.501 1.216 1.0426 -0.2499 1.9981 38237TIP3 H271286 8.106 11.426 1.243 1.2265 -0.6496 1.7721 38238TIP3 OH271287 8.641 1.647 13.139 0.1750 0.2974 -0.3780 38238TIP3 H171288 8.608 1.729 13.177 0.4627 -0.5243 1.7563 38238TIP3 H271289 8.706 1.676 13.075 1.5858 1.7799 1.5981 38239TIP3 OH271290 0.878 2.921 12.495 -0.1712 0.1438 0.0989 38239TIP3 H171291 0.891 2.983 12.424 -0.4232 0.8584 0.6718 38239TIP3 H271292 0.794 2.879 12.474 -0.0834 0.1128 -0.1979 38240TIP3 OH271293 0.541 7.806 0.223 -0.6970 -0.2126 0.5464 38240TIP3 H171294 0.603 7.865 0.267 1.5082 0.2427 -2.8129 38240TIP3 H271295 0.492 7.862 0.164 -0.9095 -1.2523 -0.3013 38241TIP3 OH271296 10.397 3.921 3.216 -0.6845 -0.4784 -0.0550 38241TIP3 H171297 10.472 3.906 3.274 -0.9515 -1.2019 0.1082 38241TIP3 H271298 10.430 3.897 3.129 -0.3972 0.2576 -0.1613 38242TIP3 OH271299 2.413 9.841 13.470 0.3475 0.2930 0.4431 38242TIP3 H171300 2.338 9.844 13.411 0.0801 0.8073 0.8034 38242TIP3 H271301 2.449 9.753 13.460 0.3443 0.3921 -0.5383 38243TIP3 OH271302 3.940 3.414 3.736 -0.8116 0.5427 0.5161 38243TIP3 H171303 4.035 3.404 3.734 -0.8088 -2.0670 -4.9832 38243TIP3 H271304 3.924 3.503 3.704 0.0079 -0.1224 -2.0004 38244TIP3 OH271305 4.947 2.654 11.604 0.1920 -0.2950 0.5083 38244TIP3 H171306 4.890 2.689 11.672 3.0762 2.5923 1.7017 38244TIP3 H271307 4.936 2.713 11.530 2.4033 1.1659 1.2271 38245TIP3 OH271308 0.149 5.223 9.203 -0.6577 -0.1341 0.2719 38245TIP3 H171309 0.118 5.288 9.140 -3.5159 -1.8498 -0.2406 38245TIP3 H271310 0.215 5.173 9.155 0.3324 1.2031 0.1400 38246TIP3 OH271311 2.175 8.280 2.512 -0.1070 0.6563 0.0987 38246TIP3 H171312 2.086 8.272 2.476 -0.1066 -0.9739 0.3827 38246TIP3 H271313 2.232 8.274 2.435 -0.2239 1.3588 -0.0481 38247TIP3 OH271314 5.431 11.548 2.376 0.4386 0.3639 -0.0066 38247TIP3 H171315 5.500 11.587 2.429 1.1140 -0.0554 -0.5527 38247TIP3 H271316 5.370 11.620 2.360 -0.1605 0.3276 1.9077 38248TIP3 OH271317 7.790 10.452 10.457 -0.0263 -0.3658 0.8821 38248TIP3 H171318 7.814 10.543 10.473 -0.0194 -0.3875 0.9936 38248TIP3 H271319 7.771 10.416 10.543 -0.3165 -0.3914 0.8092 38249TIP3 OH271320 10.165 4.119 4.850 0.7621 0.2713 -0.8851 38249TIP3 H171321 10.250 4.157 4.873 0.7640 -0.7776 1.0809 38249TIP3 H271322 10.178 4.025 4.858 -0.8034 0.1264 0.4138 38250TIP3 OH271323 0.422 0.389 2.955 -0.3983 -0.0986 -0.2391 38250TIP3 H171324 0.425 0.394 2.859 0.6782 0.4597 -0.1933 38250TIP3 H271325 0.331 0.409 2.977 -0.4030 0.9409 -1.0933 38251TIP3 OH271326 10.772 1.659 3.446 0.1632 -0.0708 -0.3997 38251TIP3 H171327 10.761 1.570 3.412 -0.6686 0.1606 -0.7606 38251TIP3 H271328 10.788 1.647 3.540 -0.0015 -0.6052 -0.4370 38252TIP3 OH271329 0.365 11.221 1.612 -0.4626 0.8921 -0.1315 38252TIP3 H171330 0.410 11.274 1.677 -1.4784 -0.2559 1.5764 38252TIP3 H271331 0.293 11.179 1.660 -0.3967 -1.1239 -1.6574 38253TIP3 OH271332 10.506 9.511 3.574 -0.9371 -0.0473 -0.0290 38253TIP3 H171333 10.426 9.561 3.558 -0.3019 0.8196 -0.5759 38253TIP3 H271334 10.547 9.504 3.488 -0.3683 -0.3871 0.2631 38254TIP3 OH271335 6.090 4.172 3.688 0.0834 0.1569 0.3391 38254TIP3 H171336 6.127 4.094 3.648 0.5931 1.2454 -1.4241 38254TIP3 H271337 6.025 4.139 3.750 0.6630 -1.6577 0.0385 38255TIP3 OH271338 8.386 6.101 3.836 -0.4062 0.7785 -0.8693 38255TIP3 H171339 8.302 6.068 3.803 -0.9553 0.0613 1.1327 38255TIP3 H271340 8.381 6.195 3.824 -0.0937 0.5063 -3.8295 38256TIP3 OH271341 6.616 5.501 4.248 0.1030 -0.1030 -0.4474 38256TIP3 H171342 6.692 5.464 4.291 0.7163 2.8062 1.2502 38256TIP3 H271343 6.615 5.461 4.161 1.7484 -2.4437 0.5204 38257TIP3 OH271344 7.317 4.989 2.631 0.1565 0.1386 0.3835 38257TIP3 H171345 7.363 5.007 2.713 0.1076 0.7863 0.2729 38257TIP3 H271346 7.232 4.954 2.658 -0.2985 1.4042 0.6378 38258TIP3 OH271347 9.097 1.090 12.824 0.3877 0.1563 0.6039 38258TIP3 H171348 9.132 1.178 12.836 0.3277 0.0933 1.2755 38258TIP3 H271349 9.130 1.040 12.899 -1.9221 0.3315 1.8209 38259TIP3 OH271350 11.565 2.009 9.353 -0.2458 -0.5653 0.0817 38259TIP3 H171351 11.616 1.928 9.359 1.2431 0.4330 1.9195 38259TIP3 H271352 11.484 1.989 9.399 -0.5916 -1.4699 -0.8732 38260TIP3 OH271353 8.272 5.807 0.549 0.7140 -0.7572 -0.2473 38260TIP3 H171354 8.287 5.862 0.473 -1.4150 0.7291 0.3090 38260TIP3 H271355 8.277 5.867 0.623 0.2137 -1.6796 0.5561 38261TIP3 OH271356 10.600 0.163 4.330 0.0100 0.3629 0.1835 38261TIP3 H171357 10.519 0.137 4.287 0.0781 0.2580 0.1205 38261TIP3 H271358 10.576 0.170 4.423 -0.3873 1.5553 0.0087 38262TIP3 OH271359 6.072 10.679 2.982 0.3589 -0.3642 0.0085 38262TIP3 H171360 6.093 10.586 2.971 2.7523 0.1006 0.1432 38262TIP3 H271361 6.113 10.704 3.064 -0.3539 0.8039 0.0379 38263TIP3 OH271362 9.838 6.888 11.662 0.4311 0.6586 0.0192 38263TIP3 H171363 9.783 6.953 11.617 -0.0796 1.1433 1.2967 38263TIP3 H271364 9.776 6.831 11.707 0.9330 0.5775 0.6306 38264TIP3 OH271365 3.844 5.092 10.822 -0.1804 0.0930 -0.0961 38264TIP3 H171366 3.908 5.035 10.780 -0.0443 0.3430 -0.2320 38264TIP3 H271367 3.897 5.163 10.860 -0.0733 -1.1485 2.2394 38265TIP3 OH271368 8.733 8.849 4.689 0.2975 -0.3400 -0.0814 38265TIP3 H171369 8.818 8.824 4.725 0.2162 -0.2056 0.2103 38265TIP3 H271370 8.728 8.944 4.701 -0.4534 -0.5117 1.1567 38266TIP3 OH271371 10.341 10.571 3.316 -0.2473 -0.2738 0.0756 38266TIP3 H171372 10.401 10.599 3.247 0.8492 0.5550 1.2897 38266TIP3 H271373 10.254 10.576 3.277 0.1118 2.5003 -0.5756 38267TIP3 OH271374 10.959 0.521 10.593 -0.0489 0.6706 -0.2303 38267TIP3 H171375 10.972 0.497 10.501 -0.0733 0.3133 -0.1444 38267TIP3 H271376 10.917 0.444 10.631 0.7967 0.4586 0.2838 38268TIP3 OH271377 10.573 2.282 5.106 -0.0028 0.0710 0.0738 38268TIP3 H171378 10.492 2.322 5.139 0.8050 1.5080 0.3995 38268TIP3 H271379 10.543 2.214 5.046 -1.4605 0.1507 0.6565 38269TIP3 OH271380 9.368 6.506 12.735 0.4519 0.1281 0.7524 38269TIP3 H171381 9.458 6.484 12.711 0.0655 -0.0874 -0.6014 38269TIP3 H271382 9.317 6.429 12.709 -0.2944 0.7745 0.2525 38270TIP3 OH271383 10.132 3.618 0.945 0.2205 0.4583 -0.7103 38270TIP3 H171384 10.211 3.636 0.997 -1.0321 0.3094 1.3737 38270TIP3 H271385 10.136 3.682 0.874 1.0917 2.0327 0.6531 38271TIP3 OH271386 2.764 0.823 4.951 0.2864 -0.2252 -0.2534 38271TIP3 H171387 2.697 0.774 4.903 1.1440 -1.2876 -0.4063 38271TIP3 H271388 2.762 0.911 4.913 -0.2067 -0.5817 -1.0717 38272TIP3 OH271389 4.684 1.842 12.846 -0.3375 -0.4883 0.4944 38272TIP3 H171390 4.637 1.874 12.769 -1.4706 -0.8512 1.0023 38272TIP3 H271391 4.619 1.790 12.893 0.6170 -1.0737 1.1982 38273TIP3 OH271392 9.352 2.769 10.774 -0.2634 0.4552 -0.4586 38273TIP3 H171393 9.397 2.717 10.841 0.7104 0.7086 -0.8932 38273TIP3 H271394 9.327 2.706 10.707 -1.8944 0.0834 0.4503 38274TIP3 OH271395 9.399 10.726 4.862 0.3610 0.0433 -0.1795 38274TIP3 H171396 9.363 10.682 4.785 0.1788 -1.0861 0.5378 38274TIP3 H271397 9.485 10.757 4.834 0.0940 0.0751 -0.9773 38275TIP3 OH271398 8.782 3.265 1.544 -0.2933 -0.2412 -0.3490 38275TIP3 H171399 8.832 3.261 1.463 -0.6548 -0.0218 -0.5819 38275TIP3 H271400 8.754 3.356 1.551 1.8422 0.3998 1.2936 38276TIP3 OH271401 8.033 6.416 13.147 -0.1750 -0.6806 0.4515 38276TIP3 H171402 8.017 6.497 13.099 1.5517 -0.8273 -0.4812 38276TIP3 H271403 7.979 6.423 13.225 -0.2014 1.2944 0.3140 38277TIP3 OH271404 6.923 2.716 3.273 -0.1003 0.2011 0.1382 38277TIP3 H171405 6.928 2.668 3.356 -0.0902 1.4032 0.8625 38277TIP3 H271406 6.829 2.734 3.262 -0.1694 -0.4886 -0.4344 38278TIP3 OH271407 2.697 9.748 1.103 0.1690 0.1147 -0.0544 38278TIP3 H171408 2.649 9.669 1.130 -1.2568 1.5056 1.7679 38278TIP3 H271409 2.765 9.758 1.169 -0.1602 0.8271 0.1835 38279TIP3 OH271410 3.797 5.861 3.081 0.0951 -0.7616 0.1270 38279TIP3 H171411 3.797 5.902 2.994 1.5275 -0.0910 0.4168 38279TIP3 H271412 3.742 5.783 3.070 -0.4215 -0.2544 -1.1578 38280TIP3 OH271413 1.225 4.445 3.531 0.2683 -0.1495 -0.0061 38280TIP3 H171414 1.297 4.420 3.474 -0.3170 -0.0109 -0.8203 38280TIP3 H271415 1.205 4.366 3.580 1.3166 -0.0449 0.6249 38281TIP3 OH271416 0.360 2.548 4.582 0.1428 0.0732 -0.0190 38281TIP3 H171417 0.301 2.476 4.560 1.1830 -0.9257 0.3543 38281TIP3 H271418 0.395 2.525 4.668 -1.0520 2.0573 1.0766 38282TIP3 OH271419 4.917 0.808 4.212 0.1674 0.0728 -0.0257 38282TIP3 H171420 4.931 0.829 4.120 -0.1555 -0.1448 -0.1255 38282TIP3 H271421 4.970 0.873 4.260 2.2800 -1.2716 -0.3827 38283TIP3 OH271422 7.519 11.523 1.698 0.1176 -0.2477 0.0308 38283TIP3 H171423 7.494 11.546 1.788 -1.1377 -1.2757 -0.0222 38283TIP3 H271424 7.487 11.597 1.645 0.8671 0.3635 0.4016 38284TIP3 OH271425 1.567 1.735 13.583 1.0480 0.2083 -0.7525 38284TIP3 H171426 1.557 1.806 13.647 1.4105 -0.4886 0.0996 38284TIP3 H271427 1.646 1.759 13.535 0.7349 0.7759 -1.0005 38285TIP3 OH271428 3.759 9.033 3.049 0.5558 0.3878 -0.0462 38285TIP3 H171429 3.801 9.114 3.018 -1.2665 1.3714 -0.0649 38285TIP3 H271430 3.704 9.005 2.976 1.5698 -1.2049 -0.2378 38286TIP3 OH271431 10.677 7.263 1.601 0.1193 0.2121 0.7468 38286TIP3 H171432 10.711 7.189 1.552 0.2082 1.5142 -1.2765 38286TIP3 H271433 10.753 7.298 1.647 0.9333 1.1795 -1.2062 38287TIP3 OH271434 8.022 2.641 12.963 -0.6397 -0.1740 -0.0826 38287TIP3 H171435 7.934 2.610 12.944 -0.8942 0.8722 -0.6902 38287TIP3 H271436 8.051 2.683 12.882 -0.3080 1.1144 0.6672 38288TIP3 OH271437 9.079 2.624 3.145 -0.0111 -0.0604 0.0532 38288TIP3 H171438 9.123 2.708 3.159 1.1743 -0.4012 -1.4036 38288TIP3 H271439 9.043 2.602 3.231 -0.5292 2.0071 0.4271 38289TIP3 OH271440 2.083 0.140 3.549 -0.7868 -0.4309 0.0550 38289TIP3 H171441 2.102 0.230 3.577 2.5864 -1.0694 0.2334 38289TIP3 H271442 2.026 0.106 3.618 -0.7983 1.0736 0.8461 38290TIP3 OH271443 10.906 10.936 2.862 -0.0121 -0.1216 0.0737 38290TIP3 H171444 10.890 10.981 2.780 0.3945 2.9435 1.5195 38290TIP3 H271445 10.853 10.983 2.926 3.2142 0.7878 2.3503 38291TIP3 OH271446 6.714 8.032 1.345 -0.0558 0.3835 -0.7964 38291TIP3 H171447 6.740 7.971 1.276 -0.8030 0.5241 -1.2197 38291TIP3 H271448 6.761 8.003 1.422 -1.0316 -1.2545 -0.7760 38292TIP3 OH271449 1.585 4.593 4.318 -0.4710 0.0571 -0.4318 38292TIP3 H171450 1.521 4.536 4.361 -1.1259 -0.2524 -1.7822 38292TIP3 H271451 1.584 4.567 4.227 -1.1861 2.5412 -1.2334 38293TIP3 OH271452 10.154 3.272 0.180 -0.5937 0.1613 0.1412 38293TIP3 H171453 10.209 3.347 0.202 -0.8204 0.0857 1.0066 38293TIP3 H271454 10.213 3.212 0.134 -0.2563 0.5958 -0.0034 38294TIP3 OH271455 6.978 9.971 12.850 0.1247 0.0070 -0.2225 38294TIP3 H171456 6.920 9.958 12.925 -0.1227 1.7544 -0.0635 38294TIP3 H271457 6.971 9.890 12.800 1.0536 -1.6233 2.1120 38295TIP3 OH271458 5.043 4.353 1.435 0.0766 0.0246 0.5432 38295TIP3 H171459 5.034 4.317 1.346 -0.1292 -2.9396 1.6273 38295TIP3 H271460 4.994 4.292 1.490 1.9058 0.5668 2.9477 38296TIP3 OH271461 9.256 0.079 8.624 0.6035 -0.0615 -0.1604 38296TIP3 H171462 9.276 -0.002 8.671 1.4041 0.3396 0.2217 38296TIP3 H271463 9.177 0.059 8.574 0.1890 -0.7610 0.7290 38297TIP3 OH271464 2.102 3.195 4.178 0.1575 -0.1267 0.2118 38297TIP3 H171465 2.022 3.212 4.228 0.1965 0.0368 0.2197 38297TIP3 H271466 2.149 3.279 4.178 0.1930 -0.1455 -0.0353 38298TIP3 OH271467 2.577 4.387 11.905 0.1501 -0.0049 0.3868 38298TIP3 H171468 2.632 4.321 11.947 2.5999 1.4325 -0.3592 38298TIP3 H271469 2.487 4.360 11.926 0.8497 -4.3936 -1.0853 38299TIP3 OH271470 2.938 2.794 1.821 0.2415 -0.1446 0.0128 38299TIP3 H171471 2.863 2.793 1.763 -0.1604 -0.8004 0.5338 38299TIP3 H271472 2.947 2.886 1.847 0.2408 0.1009 -0.8279 38300TIP3 OH271473 9.513 6.943 1.713 0.1883 -0.4543 -0.2221 38300TIP3 H171474 9.535 7.019 1.659 -3.2046 1.0521 0.2673 38300TIP3 H271475 9.511 6.976 1.803 -0.1837 -1.4466 0.1514 38301TIP3 OH271476 2.694 0.630 2.950 -0.5260 0.4205 -0.0244 38301TIP3 H171477 2.642 0.699 2.992 -1.4742 0.0999 -0.6534 38301TIP3 H271478 2.700 0.561 3.015 -0.9560 0.4243 0.0179 38302TIP3 OH271479 3.230 7.380 3.315 -0.2976 -0.2869 -0.7106 38302TIP3 H171480 3.227 7.292 3.351 1.8198 -0.7552 -1.5488 38302TIP3 H271481 3.192 7.372 3.227 -0.9440 -0.1437 -0.4549 38303TIP3 OH271482 0.947 0.992 1.831 0.1972 -0.4027 -0.7632 38303TIP3 H171483 0.893 1.009 1.908 0.7398 -0.4323 -0.3709 38303TIP3 H271484 0.892 0.937 1.774 0.3790 -1.7374 0.3095 38304TIP3 OH271485 2.274 4.130 4.167 0.2413 -0.4342 0.2214 38304TIP3 H171486 2.333 4.204 4.180 -0.4907 0.3184 -0.6297 38304TIP3 H271487 2.186 4.167 4.173 -0.1554 -1.3719 0.5362 38305TIP3 OH271488 9.394 2.022 4.005 0.1213 0.3312 1.0506 38305TIP3 H171489 9.322 1.959 4.006 0.6165 -0.2788 -0.0837 38305TIP3 H271490 9.354 2.102 3.970 -0.1544 0.2062 1.0721 38306TIP3 OH271491 10.140 3.044 1.868 -0.5600 0.3278 -0.0571 38306TIP3 H171492 10.186 3.081 1.943 -1.2718 0.4505 0.3266 38306TIP3 H271493 10.118 3.121 1.814 -1.2721 0.3967 0.3103 38307TIP3 OH271494 1.027 10.006 1.356 -0.3829 -0.4635 -0.7423 38307TIP3 H171495 1.082 10.049 1.421 -0.5598 1.7259 -1.9401 38307TIP3 H271496 1.082 9.998 1.279 -0.3377 -2.5636 -0.5497 38308TIP3 OH271497 10.535 1.149 3.907 0.5396 -0.2351 -0.4862 38308TIP3 H171498 10.568 1.060 3.921 1.0680 0.0745 0.2928 38308TIP3 H271499 10.452 1.151 3.955 -0.2186 -0.7505 -1.7357 38309TIP3 OH271500 9.457 0.437 3.525 -0.2429 -0.0814 0.9541 38309TIP3 H171501 9.374 0.390 3.527 0.3275 -1.1157 2.6816 38309TIP3 H271502 9.505 0.397 3.452 -1.2696 0.6063 -0.1335 38310TIP3 OH271503 3.412 1.130 1.245 -0.1492 0.0063 0.0061 38310TIP3 H171504 3.375 1.154 1.330 -2.6443 0.4883 -1.1359 38310TIP3 H271505 3.507 1.129 1.260 -0.5098 -2.3397 3.3983 38311TIP3 OH271506 2.752 9.670 3.300 0.3032 -0.1046 -0.1754 38311TIP3 H171507 2.759 9.596 3.360 1.7800 0.5371 0.4882 38311TIP3 H271508 2.781 9.635 3.216 -1.5244 -0.9366 -0.5216 38312TIP3 OH271509 2.015 10.568 9.601 0.1987 -0.4926 0.0662 38312TIP3 H171510 2.108 10.546 9.609 0.3558 0.2785 0.3919 38312TIP3 H271511 1.977 10.540 9.685 0.0139 -1.3551 -0.2913 38313TIP3 OH271512 9.362 11.266 13.287 -0.3351 -0.1480 0.0357 38313TIP3 H171513 9.425 11.221 13.230 -2.9392 -2.0119 -1.6115 38313TIP3 H271514 9.298 11.198 13.310 -3.2541 2.1256 -0.6850 38314TIP3 OH271515 3.844 5.915 1.898 -0.3725 -0.2699 -0.0088 38314TIP3 H171516 3.913 5.866 1.854 -0.9264 -0.9125 -0.1721 38314TIP3 H271517 3.891 5.976 1.956 0.3482 0.1736 -1.0369 38315TIP3 OH271518 1.157 0.418 0.083 -0.0169 0.6572 0.3647 38315TIP3 H171519 1.096 0.396 0.012 -0.0370 0.3412 0.4793 38315TIP3 H271520 1.152 0.513 0.090 1.2280 0.8772 -1.1782 38316TIP3 OH271521 6.028 1.548 11.304 0.5717 -0.6442 0.0807 38316TIP3 H171522 5.974 1.614 11.260 -0.5662 -1.5439 0.0868 38316TIP3 H271523 6.009 1.559 11.397 1.6640 0.1060 0.2390 38317TIP3 OH271524 2.619 8.125 3.436 0.5334 0.3941 -0.0059 38317TIP3 H171525 2.623 8.202 3.493 -1.1049 -1.2164 2.4982 38317TIP3 H271526 2.555 8.148 3.369 1.9485 2.0672 -0.8729 38318TIP3 OH271527 8.134 2.522 3.657 -0.6035 0.2350 -0.0916 38318TIP3 H171528 8.085 2.587 3.706 -0.2231 0.7132 -0.3365 38318TIP3 H271529 8.204 2.495 3.716 -1.3139 -0.6609 0.3672 38319TIP3 OH271530 7.309 0.720 13.431 -0.1040 0.7401 0.1620 38319TIP3 H171531 7.275 0.721 13.341 -1.7028 -2.4212 0.6052 38319TIP3 H271532 7.241 0.677 13.482 1.8004 0.2538 2.4498 38320TIP3 OH271533 1.234 1.745 11.996 0.1071 -0.5693 -0.2785 38320TIP3 H171534 1.258 1.837 11.984 0.5786 -0.7481 -0.7716 38320TIP3 H271535 1.295 1.712 12.062 -0.6493 -0.3042 0.5628 38321TIP3 OH271536 1.272 10.695 2.160 0.3218 0.6023 -0.1312 38321TIP3 H171537 1.265 10.640 2.238 -0.9969 -0.9690 -1.2895 38321TIP3 H271538 1.181 10.708 2.132 0.7361 1.7452 -0.9914 38322TIP3 OH271539 2.779 0.369 0.307 0.4742 -0.2263 -0.1355 38322TIP3 H171540 2.791 0.383 0.401 0.6739 -1.3988 0.0261 38322TIP3 H271541 2.819 0.446 0.267 -1.9039 1.5924 0.7879 38323TIP3 OH271542 9.907 10.404 0.646 0.5055 -0.2950 -0.3639 38323TIP3 H171543 9.946 10.346 0.581 0.8596 0.1490 -0.5491 38323TIP3 H271544 9.816 10.373 0.654 0.6160 -0.7078 -0.6478 38324TIP3 OH271545 5.926 5.216 3.979 -0.2239 0.2424 0.0360 38324TIP3 H171546 5.841 5.188 3.945 -0.2605 0.6053 -0.1752 38324TIP3 H271547 5.944 5.299 3.935 1.0784 -0.6897 -1.2705 38325TIP3 OH271548 10.821 10.468 3.457 -0.1474 -0.8121 0.2152 38325TIP3 H171549 10.727 10.467 3.477 -0.5909 0.6389 -1.5240 38325TIP3 H271550 10.842 10.560 3.446 0.6067 -1.2464 -2.9963 38326TIP3 OH271551 6.543 4.192 1.500 -0.1769 0.6706 -0.3932 38326TIP3 H171552 6.608 4.187 1.570 -0.3151 -0.6046 -0.3337 38326TIP3 H271553 6.507 4.280 1.508 -0.2423 0.5391 1.2055 38327TIP3 OH271554 6.430 4.087 2.588 -0.9794 -0.2425 0.2378 38327TIP3 H171555 6.450 4.019 2.524 -2.0132 0.4242 -0.8364 38327TIP3 H271556 6.422 4.041 2.672 -1.9267 -1.4735 -0.5068 38328TIP3 OH271557 6.452 0.434 11.305 0.2147 0.0603 0.0055 38328TIP3 H171558 6.508 0.402 11.234 -0.9642 -0.5731 -0.6751 38328TIP3 H271559 6.385 0.367 11.314 -0.6999 1.0180 0.4729 38329TIP3 OH271560 2.727 0.009 2.164 -0.2865 -1.4081 0.4233 38329TIP3 H171561 2.743 0.047 2.078 2.7458 -0.8516 1.1204 38329TIP3 H271562 2.656 0.062 2.200 1.5797 1.6019 0.0708 38330TIP3 OH271563 8.408 10.327 0.268 0.0526 -0.4746 0.1630 38330TIP3 H171564 8.442 10.405 0.225 0.8653 -1.2553 -0.6525 38330TIP3 H271565 8.341 10.360 0.328 -0.0327 0.7811 -0.5908 38331TIP3 OH271566 2.081 3.760 9.604 -0.3206 0.0974 0.4105 38331TIP3 H171567 2.170 3.795 9.609 -0.2090 -0.3036 1.4683 38331TIP3 H271568 2.071 3.709 9.684 -0.5565 -2.1083 -0.9266 38332TIP3 OH271569 10.633 2.600 3.636 -0.3026 0.1731 0.1264 38332TIP3 H171570 10.604 2.540 3.568 2.3223 -0.0235 -0.9395 38332TIP3 H271571 10.635 2.686 3.593 -2.3320 0.7927 1.1384 38333TIP3 OH271572 1.303 11.483 2.904 0.2990 -0.3558 -0.6594 38333TIP3 H171573 1.209 11.497 2.911 0.5855 1.1164 1.2100 38333TIP3 H271574 1.319 11.404 2.956 0.3387 0.8616 1.2936 38334TIP3 OH271575 11.291 10.759 0.279 0.0964 -0.0714 0.2725 38334TIP3 H171576 11.270 10.668 0.297 0.1799 0.1115 1.3562 38334TIP3 H271577 11.374 10.774 0.324 -0.5769 0.8979 1.2313 38335TIP3 OH271578 5.513 4.045 2.035 -0.8596 -0.2068 0.1987 38335TIP3 H171579 5.459 4.047 1.956 -0.4539 1.3490 -0.0854 38335TIP3 H271580 5.530 4.137 2.054 2.5389 -0.6034 -0.3379 38336TIP3 OH271581 1.087 3.023 10.062 -0.5882 0.2895 0.3708 38336TIP3 H171582 1.104 2.994 10.151 -1.2180 0.5174 0.5639 38336TIP3 H271583 1.168 3.069 10.036 0.1405 -0.9831 0.3132 38337TIP3 OH271584 9.771 4.079 2.668 -0.5355 -0.1025 0.3424 38337TIP3 H171585 9.732 4.019 2.732 1.4731 -1.5895 0.3012 38337TIP3 H271586 9.791 4.023 2.593 1.9908 0.4050 0.5395 38338TIP3 OH271587 10.056 1.870 11.571 -0.2592 -0.0605 -0.2352 38338TIP3 H171588 9.996 1.810 11.526 1.4102 -1.7358 -0.3512 38338TIP3 H271589 10.060 1.837 11.661 0.6599 -0.1343 -0.2927 38339TIP3 OH271590 5.514 3.615 0.749 0.4066 -0.6538 0.2149 38339TIP3 H171591 5.531 3.684 0.813 -2.5777 1.2195 -0.8184 38339TIP3 H271592 5.429 3.579 0.775 -0.0842 -0.9840 -1.7013 38340TIP3 OH271593 4.290 0.003 11.486 -0.2979 0.2225 -0.0173 38340TIP3 H171594 4.254 0.068 11.426 0.3043 1.4513 0.8991 38340TIP3 H271595 4.233 0.006 11.562 -0.9110 -1.1438 -0.3885 38341TIP3 OH271596 1.058 2.683 12.485 0.7557 -0.0081 0.0868 38341TIP3 H171597 1.079 2.697 12.393 0.0346 1.9705 0.1724 38341TIP3 H271598 0.988 2.745 12.504 2.2261 1.0844 2.4598 38342TIP3 OH271599 2.128 2.324 3.542 0.7113 0.5498 0.3100 38342TIP3 H171600 2.153 2.291 3.628 0.2620 -1.2446 -0.2209 38342TIP3 H271601 2.199 2.383 3.518 1.4897 0.0696 1.3402 38343TIP3 OH271602 3.452 1.388 3.696 -0.6811 -0.5385 -0.7383 38343TIP3 H171603 3.454 1.315 3.757 1.7822 -0.7695 -0.9688 38343TIP3 H271604 3.401 1.356 3.622 -1.7277 -1.0928 0.2003 38344TIP3 OH271605 10.340 5.780 10.878 -0.5324 -0.0985 0.0298 38344TIP3 H171606 10.340 5.865 10.836 0.1883 -0.1640 -0.1211 38344TIP3 H271607 10.248 5.760 10.893 -0.7485 0.3224 -0.7018 38345TIP3 OH271608 2.238 3.545 4.704 0.3153 -0.9877 0.5405 38345TIP3 H171609 2.222 3.638 4.685 1.0287 -1.0504 -0.4104 38345TIP3 H271610 2.152 3.512 4.732 0.2828 0.1907 1.9669 38346TIP3 OH271611 2.234 2.371 3.234 -0.1750 0.7723 -0.2081 38346TIP3 H171612 2.246 2.389 3.327 2.8875 -2.3610 0.2112 38346TIP3 H271613 2.274 2.446 3.189 1.5157 0.7176 1.1130 38347TIP3 OH271614 11.560 0.796 3.295 -0.2054 0.2541 -0.0175 38347TIP3 H171615 11.641 0.745 3.304 -0.8856 -0.7540 0.7377 38347TIP3 H271616 11.524 0.769 3.211 -0.3908 -0.2705 0.2260 38348TIP3 OH271617 11.137 1.855 9.429 -0.3334 0.1961 -0.0838 38348TIP3 H171618 11.203 1.902 9.480 0.2717 -0.3012 -0.3924 38348TIP3 H271619 11.170 1.765 9.424 0.7462 0.6337 -3.1223 38349TIP3 OH271620 10.361 5.026 5.069 0.6874 -0.2261 -0.7113 38349TIP3 H171621 10.284 4.981 5.105 1.1235 -0.7661 -0.4201 38349TIP3 H271622 10.427 4.956 5.060 1.5399 0.4369 0.1944 38350TIP3 OH271623 5.940 7.719 0.770 -0.1509 0.1281 0.5450 38350TIP3 H171624 5.851 7.754 0.773 0.4776 2.1786 -1.7433 38350TIP3 H271625 5.985 7.774 0.706 2.8118 -0.8157 1.6816 38351TIP3 OH271626 0.393 8.605 0.634 -0.4523 -0.1805 0.1583 38351TIP3 H171627 0.342 8.569 0.561 -1.1144 0.6678 0.1901 38351TIP3 H271628 0.483 8.604 0.602 -0.5468 -1.1028 -0.1428 38352TIP3 OH271629 8.659 10.492 0.747 -0.5141 -0.2982 0.1528 38352TIP3 H171630 8.634 10.565 0.691 0.8224 -0.0903 -0.2237 38352TIP3 H271631 8.614 10.416 0.709 1.6587 -0.4905 -2.3457 38353TIP3 OH271632 0.518 6.698 3.382 -0.7546 -0.0736 -0.1423 38353TIP3 H171633 0.486 6.614 3.349 0.4981 -1.7306 2.5181 38353TIP3 H271634 0.451 6.725 3.445 -0.2664 -0.0059 0.3457 38354TIP3 OH271635 7.405 0.557 4.081 0.1395 0.3008 0.4487 38354TIP3 H171636 7.364 0.545 4.167 2.5915 0.4771 1.7383 38354TIP3 H271637 7.460 0.635 4.092 -0.8502 1.4273 -1.8936 38355TIP3 OH271638 6.604 3.345 2.916 0.2014 -0.7048 0.3965 38355TIP3 H171639 6.530 3.378 2.968 1.6605 1.1272 1.4270 38355TIP3 H271640 6.601 3.250 2.929 -1.2540 -0.5580 1.4123 38356TIP3 OH271641 5.760 6.819 2.330 0.5718 -0.0761 -0.3563 38356TIP3 H171642 5.693 6.865 2.382 2.1212 0.3829 1.3557 38356TIP3 H271643 5.758 6.863 2.245 -0.2400 0.9640 0.1677 38357TIP3 OH271644 7.514 4.073 2.300 -0.0815 0.2584 0.1118 38357TIP3 H171645 7.599 4.067 2.343 -0.6256 -0.2622 1.1490 38357TIP3 H271646 7.534 4.063 2.207 1.0684 0.9032 0.2629 38358TIP3 OH271647 2.737 0.294 4.717 -0.1262 0.0683 0.0880 38358TIP3 H171648 2.761 0.219 4.770 -1.1363 -0.6224 -0.3942 38358TIP3 H271649 2.765 0.370 4.768 1.9994 -0.6197 0.0653 38359TIP3 OH271650 9.384 3.277 3.784 0.2912 0.0712 -0.4349 38359TIP3 H171651 9.394 3.372 3.780 -0.7138 0.2316 0.2745 38359TIP3 H271652 9.468 3.245 3.817 -0.0315 0.9279 1.3510 38360TIP3 OH271653 0.321 5.158 13.037 -0.2666 0.0935 0.1892 38360TIP3 H171654 0.349 5.098 13.106 1.7152 -0.8753 -1.3225 38360TIP3 H271655 0.400 5.170 12.984 -1.5840 1.1422 -1.6323 38361TIP3 OH271656 11.643 0.407 11.912 0.3569 -0.2934 0.1228 38361TIP3 H171657 11.577 0.437 11.850 0.7435 -1.8102 -1.0829 38361TIP3 H271658 11.606 0.427 11.998 -0.1250 1.9987 -0.5413 38362TIP3 OH271659 10.948 0.772 3.091 0.2946 -0.3041 -0.2209 38362TIP3 H171660 10.883 0.702 3.084 1.2563 -1.1557 -0.8495 38362TIP3 H271661 10.995 0.753 3.172 0.4937 -0.3319 -0.3435 38363TIP3 OH271662 1.310 0.644 12.291 0.1132 -0.1594 0.0128 38363TIP3 H171663 1.297 0.718 12.232 2.9524 0.2170 -0.3108 38363TIP3 H271664 1.234 0.588 12.277 -0.6834 1.2930 -1.8983 38364TIP3 OH271665 2.703 1.826 10.882 0.6424 -0.0232 0.2583 38364TIP3 H171666 2.721 1.905 10.933 -1.7280 0.7132 0.0855 38364TIP3 H271667 2.608 1.814 10.890 0.6116 -1.5235 -1.6483 38365TIP3 OH271668 7.670 7.776 4.095 0.0446 0.2092 -0.6831 38365TIP3 H171669 7.714 7.859 4.111 1.4400 -0.2235 -2.0902 38365TIP3 H271670 7.689 7.755 4.004 0.0194 -1.8135 -0.2716 38366TIP3 OH271671 8.099 10.300 3.746 -0.1473 -0.2280 0.6896 38366TIP3 H171672 8.046 10.222 3.763 1.6545 -1.7685 -0.2928 38366TIP3 H271673 8.174 10.291 3.805 1.3661 -0.6418 -1.2063 38367TIP3 OH271674 4.871 0.257 13.339 -0.4652 0.9531 0.2058 38367TIP3 H171675 4.827 0.271 13.255 0.5155 -0.2166 -0.5429 38367TIP3 H271676 4.915 0.173 13.329 0.3112 1.1597 1.6302 38368TIP3 OH271677 6.285 11.196 0.437 -0.4122 1.0524 0.1926 38368TIP3 H171678 6.330 11.280 0.440 2.5204 -0.4053 0.6721 38368TIP3 H271679 6.262 11.177 0.528 1.7285 0.0401 0.5892 38369TIP3 OH271680 6.289 5.578 1.359 0.3392 0.3765 -0.3836 38369TIP3 H171681 6.278 5.499 1.412 -0.1292 1.7091 1.6510 38369TIP3 H271682 6.200 5.607 1.341 0.5032 0.0868 -1.7179 38370TIP3 OH271683 6.016 6.885 2.169 -0.2075 0.1428 0.1695 38370TIP3 H171684 6.086 6.823 2.192 -0.3222 0.3542 1.1032 38370TIP3 H271685 6.063 6.962 2.136 -0.0288 0.0081 0.1022 38371TIP3 OH271686 1.389 1.569 2.428 -0.2897 -0.0128 0.0983 38371TIP3 H171687 1.331 1.514 2.480 -0.9805 1.3469 0.8152 38371TIP3 H271688 1.468 1.516 2.416 -0.1818 -0.4669 2.3687 38372TIP3 OH271689 7.513 3.299 1.060 0.1795 -0.1912 0.0753 38372TIP3 H171690 7.498 3.223 1.003 1.5282 0.3534 -1.0657 38372TIP3 H271691 7.519 3.261 1.148 -2.3352 -1.0006 -0.0215 38373TIP3 OH271692 8.698 4.717 3.304 0.2798 -0.0674 0.1508 38373TIP3 H171693 8.756 4.787 3.277 0.1912 -0.9520 -2.6280 38373TIP3 H271694 8.755 4.654 3.349 1.3190 -0.4210 -1.5846 38374TIP3 OH271695 1.826 1.214 13.069 -0.5621 -0.2202 0.2277 38374TIP3 H171696 1.764 1.141 13.073 -0.0226 -0.6308 2.6227 38374TIP3 H271697 1.780 1.286 13.112 0.4692 -0.4514 1.7911 38375TIP3 OH271698 0.631 6.073 3.097 0.4826 0.1011 0.3105 38375TIP3 H171699 0.649 6.140 3.031 -1.3566 0.6309 0.2933 38375TIP3 H271700 0.622 5.992 3.048 -1.2371 0.5551 -0.1751 38376TIP3 OH271701 5.034 2.931 11.832 -0.1481 -0.3792 0.0142 38376TIP3 H171702 5.123 2.896 11.838 -0.4824 -1.1620 0.6981 38376TIP3 H271703 5.028 2.994 11.904 0.3457 0.8584 -1.0100 38377TIP3 OH271704 4.306 3.547 3.955 -0.1272 0.1036 -0.0152 38377TIP3 H171705 4.263 3.600 3.888 -0.5567 -0.8021 -0.4687 38377TIP3 H271706 4.374 3.605 3.990 -0.0084 0.6620 -1.1003 38378TIP3 OH271707 10.176 9.041 13.471 0.3194 0.0123 0.0748 38378TIP3 H171708 10.190 9.023 13.564 1.2488 2.3529 0.4645 38378TIP3 H271709 10.157 9.135 13.467 1.7727 0.2959 -2.2145 38379TIP3 OH271710 3.044 1.247 13.352 0.7205 -0.9138 -0.0610 38379TIP3 H171711 3.016 1.230 13.442 -1.0867 -0.3756 -0.4762 38379TIP3 H271712 2.962 1.263 13.304 1.6344 -1.2123 -1.8106 38380TIP3 OH271713 9.865 5.279 4.820 0.2693 -0.1778 -0.4775 38380TIP3 H171714 9.958 5.277 4.845 -0.0056 -1.9219 0.5795 38380TIP3 H271715 9.825 5.337 4.885 0.5396 0.1538 -0.6055 38381TIP3 OH271716 1.371 7.059 11.388 -0.1151 -0.3557 0.0944 38381TIP3 H171717 1.338 7.105 11.465 -2.8602 -0.1653 -1.0601 38381TIP3 H271718 1.304 6.992 11.371 1.5378 -1.8299 -0.8734 38382TIP3 OH271719 1.377 4.447 10.586 0.3663 0.3506 0.0987 38382TIP3 H171720 1.400 4.417 10.499 -0.7971 0.2768 -0.1898 38382TIP3 H271721 1.419 4.533 10.594 0.9330 0.1162 -0.3096 38383TIP3 OH271722 3.887 0.139 2.343 -0.1905 -0.0916 -0.5938 38383TIP3 H171723 3.920 0.209 2.399 0.7799 -0.6215 -0.4883 38383TIP3 H271724 3.797 0.165 2.323 -0.0731 0.8280 0.0173 38384TIP3 OH271725 4.922 3.892 3.785 -1.0919 -0.0593 -0.8976 38384TIP3 H171726 5.000 3.930 3.826 -0.5936 -0.8212 -1.1240 38384TIP3 H271727 4.901 3.951 3.713 1.0965 -1.3813 -2.7757 38385TIP3 OH271728 2.607 4.434 13.283 -0.8284 -0.3872 0.0734 38385TIP3 H171729 2.589 4.392 13.199 -3.2758 0.9340 -0.1294 38385TIP3 H271730 2.601 4.528 13.266 5.4845 0.4827 0.2938 38386TIP3 OH271731 8.348 4.552 3.925 0.0798 0.3856 0.3434 38386TIP3 H171732 8.367 4.528 3.834 0.7569 -0.2908 0.6573 38386TIP3 H271733 8.328 4.645 3.921 1.7611 0.7565 -0.2670 38387TIP3 OH271734 7.744 10.694 1.052 -0.3059 0.5681 0.1275 38387TIP3 H171735 7.739 10.605 1.017 1.9015 -0.1380 1.3587 38387TIP3 H271736 7.671 10.701 1.113 0.2691 -0.9236 1.0291 38388TIP3 OH271737 9.576 3.486 3.647 0.5740 0.0311 0.0742 38388TIP3 H171738 9.634 3.558 3.622 1.8438 -0.2843 1.9148 38388TIP3 H271739 9.604 3.462 3.735 0.1081 -2.6257 -0.4064 38389TIP3 OH271740 4.577 5.074 4.617 -0.0725 -0.1197 0.1258 38389TIP3 H171741 4.527 5.149 4.587 0.1289 0.9196 2.2131 38389TIP3 H271742 4.635 5.108 4.685 1.0138 -1.9193 0.1944 38390TIP3 OH271743 10.815 8.572 2.485 0.5901 -0.1803 0.0749 38390TIP3 H171744 10.805 8.550 2.392 1.7110 1.1125 -0.3763 38390TIP3 H271745 10.786 8.664 2.491 -1.3286 -0.8014 1.3877 38391TIP3 OH271746 5.758 7.047 3.893 -0.7850 -0.0639 -0.1195 38391TIP3 H171747 5.751 7.049 3.988 -0.1897 -2.1547 0.0163 38391TIP3 H271748 5.707 7.122 3.864 -2.9771 -0.7161 1.7389 38392TIP3 OH271749 0.647 2.830 0.645 -0.4584 0.2099 -0.2096 38392TIP3 H171750 0.606 2.783 0.718 -0.6699 1.4143 0.4828 38392TIP3 H271751 0.720 2.877 0.685 -1.7683 2.5005 -0.3108 38393TIP3 OH271752 3.145 5.534 0.116 0.7191 0.5228 0.0503 38393TIP3 H171753 3.137 5.440 0.100 -1.0063 0.6077 0.1821 38393TIP3 H271754 3.138 5.575 0.030 -0.1691 0.5866 0.1411 38394TIP3 OH271755 0.812 5.429 2.187 -0.9712 -0.1768 0.3809 38394TIP3 H171756 0.886 5.486 2.170 -1.2679 -0.2753 -1.5696 38394TIP3 H271757 0.851 5.342 2.198 -0.7442 -0.1822 -0.3603 38395TIP3 OH271758 1.727 11.336 4.010 0.2202 -0.2401 0.2327 38395TIP3 H171759 1.704 11.360 3.920 2.2525 -0.7047 -0.4766 38395TIP3 H271760 1.671 11.391 4.064 -0.3549 0.7980 -1.3256 38396TIP3 OH271761 1.052 4.920 11.656 -0.1791 0.6251 0.0904 38396TIP3 H171762 1.008 4.941 11.738 0.9704 1.3181 0.5655 38396TIP3 H271763 0.982 4.901 11.595 -1.1136 1.3043 0.9184 38397TIP3 OH271764 9.845 3.238 0.457 0.0984 0.3485 0.3302 38397TIP3 H171765 9.861 3.257 0.550 0.8345 0.9247 0.0909 38397TIP3 H271766 9.923 3.190 0.429 -1.2751 -2.2793 0.6718 38398TIP3 OH271767 1.913 3.526 4.191 -0.3106 -0.5140 -0.2815 38398TIP3 H171768 1.834 3.559 4.235 -0.0197 1.0295 -0.8632 38398TIP3 H271769 1.912 3.432 4.208 -3.2590 -0.8588 -1.8175 38399TIP3 OH271770 0.772 6.195 12.071 0.2036 -0.1237 0.7020 38399TIP3 H171771 0.849 6.199 12.128 0.9213 0.7140 -0.2809 38399TIP3 H271772 0.803 6.150 11.993 -0.1681 0.6279 0.1102 38400TIP3 OH271773 10.662 7.129 12.631 0.2642 0.2158 0.1965 38400TIP3 H171774 10.600 7.199 12.611 2.4119 1.9636 -0.7727 38400TIP3 H271775 10.704 7.108 12.548 1.0061 -0.8715 0.8143 38401TIP3 OH271776 9.214 5.279 0.504 -0.3356 -0.0602 -0.5256 38401TIP3 H171777 9.199 5.218 0.576 0.7388 -1.5576 -1.5014 38401TIP3 H271778 9.143 5.261 0.443 0.4971 -1.0502 -1.2396 38402TIP3 OH271779 2.933 6.756 12.163 -0.2470 0.0835 -0.4285 38402TIP3 H171780 2.996 6.708 12.109 -0.7258 -0.5381 -0.4512 38402TIP3 H271781 2.981 6.833 12.194 0.9844 -1.1217 0.7692 38403TIP3 OH271782 5.538 0.614 0.759 -0.0021 0.5382 0.1705 38403TIP3 H171783 5.556 0.564 0.679 0.2681 -0.4297 0.8214 38403TIP3 H271784 5.585 0.697 0.747 1.0006 -0.0666 -0.1778 38404TIP3 OH271785 11.352 5.404 3.794 -0.3629 0.0001 0.1869 38404TIP3 H171786 11.445 5.419 3.814 -0.5671 1.9502 -0.2065 38404TIP3 H271787 11.341 5.433 3.704 -1.3684 -0.2520 0.2136 38405TIP3 OH271788 4.152 2.887 4.001 -0.2699 0.1909 0.2167 38405TIP3 H171789 4.075 2.872 4.056 0.3169 1.2802 1.3905 38405TIP3 H271790 4.117 2.900 3.913 -1.3964 0.2509 0.6609 38406TIP3 OH271791 10.670 -0.012 3.584 -0.5655 0.4100 -0.3116 38406TIP3 H171792 10.686 0.049 3.513 -1.1745 0.4102 -0.4574 38406TIP3 H271793 10.620 0.038 3.648 0.0798 0.4416 0.1739 38407TIP3 OH271794 10.830 7.064 2.677 -0.1485 -0.1297 0.6402 38407TIP3 H171795 10.827 7.138 2.738 0.1926 -1.0559 1.8368 38407TIP3 H271796 10.814 6.988 2.733 0.1543 -1.0112 -0.4576 38408TIP3 OH271797 1.387 6.921 11.726 -0.3497 0.2739 0.1735 38408TIP3 H171798 1.424 6.840 11.761 -0.8205 0.3399 0.8358 38408TIP3 H271799 1.419 6.990 11.783 -0.1524 0.5325 -0.2412 38409TIP3 OH271800 5.307 4.018 1.304 0.0811 0.0976 0.2144 38409TIP3 H171801 5.390 3.974 1.325 0.5188 0.7090 -0.2036 38409TIP3 H271802 5.327 4.111 1.312 -0.9505 0.2305 1.4919 38410TIP3 OH271803 6.276 5.666 3.160 0.5158 -0.5315 -0.2294 38410TIP3 H171804 6.200 5.626 3.203 1.6106 -1.8506 0.5454 38410TIP3 H271805 6.300 5.605 3.091 -0.0710 0.6664 -1.5402 38411TIP3 OH271806 0.813 9.487 1.851 -0.0857 0.1996 0.4509 38411TIP3 H171807 0.823 9.393 1.840 -0.7686 -0.0704 1.8940 38411TIP3 H271808 0.733 9.497 1.903 -1.3595 1.7052 -1.6318 38412TIP3 OH271809 8.799 2.265 4.492 0.2990 -0.2865 0.9112 38412TIP3 H171810 8.764 2.186 4.533 1.8926 -0.9186 1.1311 38412TIP3 H271811 8.845 2.310 4.563 -1.4738 1.4545 1.0659 38413TIP3 OH271812 8.214 6.990 10.579 -0.6200 -0.0818 -0.2050 38413TIP3 H171813 8.229 7.065 10.636 -1.1421 -0.5318 0.5253 38413TIP3 H271814 8.123 6.999 10.550 -1.2658 -1.3851 1.3141 38414TIP3 OH271815 9.492 2.082 2.776 -0.3180 1.3873 0.4765 38414TIP3 H171816 9.407 2.122 2.758 -0.6892 1.1231 1.5728 38414TIP3 H271817 9.473 1.988 2.784 -0.1580 1.4472 1.8987 38415TIP3 OH271818 9.115 5.085 1.017 0.3330 0.7261 -1.1182 38415TIP3 H171819 9.210 5.089 1.033 0.0916 -0.1100 0.8433 38415TIP3 H271820 9.102 5.003 0.971 0.2598 -1.1977 2.0227 38416TIP3 OH271821 4.446 2.165 3.662 0.9241 -0.5162 0.4328 38416TIP3 H171822 4.356 2.179 3.690 1.1064 -0.5654 1.0665 38416TIP3 H271823 4.446 2.187 3.569 0.5431 0.7998 0.7175 38417TIP3 OH271824 0.948 9.307 10.740 0.2677 0.3474 0.0508 38417TIP3 H171825 0.855 9.324 10.754 0.6713 0.2223 3.8807 38417TIP3 H271826 0.993 9.377 10.787 2.0645 -0.9808 0.4435 38418TIP3 OH271827 9.882 1.052 3.096 -0.2719 0.5122 -0.1922 38418TIP3 H171828 9.925 1.008 3.023 -1.5611 -1.6199 0.2608 38418TIP3 H271829 9.952 1.065 3.160 0.2901 -0.1701 -0.6507 38419TIP3 OH271830 0.166 0.275 4.253 0.2387 -0.1514 0.2067 38419TIP3 H171831 0.222 0.340 4.210 0.7142 -1.1298 -0.7181 38419TIP3 H271832 0.218 0.244 4.327 -0.2158 0.9016 0.9809 38420TIP3 OH271833 5.126 5.148 3.526 -0.5674 0.3602 0.6521 38420TIP3 H171834 5.162 5.080 3.469 -1.2602 -0.3716 1.0743 38420TIP3 H271835 5.203 5.198 3.554 0.0274 -0.6087 0.8031 38421TIP3 OH271836 9.020 2.724 13.091 -0.3359 -0.5467 -0.3266 38421TIP3 H171837 9.024 2.756 13.181 0.1755 0.1153 -0.5779 38421TIP3 H271838 9.080 2.650 13.089 -0.3193 -0.5384 -0.1346 38422TIP3 OH271839 2.022 7.758 12.730 -0.0502 -0.3212 0.3904 38422TIP3 H171840 1.998 7.739 12.639 1.8111 -0.1039 -0.1692 38422TIP3 H271841 2.114 7.783 12.726 -0.4242 1.5685 2.1018 38423TIP3 OH271842 10.048 11.240 2.906 0.0668 0.2092 0.1763 38423TIP3 H171843 9.978 11.264 2.967 -0.8197 -1.8651 0.0799 38423TIP3 H271844 10.041 11.144 2.899 0.6867 0.2957 -2.5352 38424TIP3 OH271845 3.386 7.945 5.239 0.3517 -0.2726 0.4824 38424TIP3 H171846 3.370 7.901 5.156 1.7340 -0.1717 0.1376 38424TIP3 H271847 3.332 7.897 5.302 -1.7488 0.4719 -0.6487 38425TIP3 OH271848 11.152 5.282 3.930 0.1885 0.0359 -0.2018 38425TIP3 H171849 11.225 5.318 3.881 0.0167 0.0523 -0.4509 38425TIP3 H271850 11.124 5.353 3.988 0.5455 -0.0638 0.0935 38426TIP3 OH271851 7.086 3.910 0.937 -0.0825 0.5463 0.4906 38426TIP3 H171852 7.093 3.816 0.919 2.2768 0.5363 1.1879 38426TIP3 H271853 7.172 3.935 0.969 -0.9698 2.7600 1.3368 38427TIP3 OH271854 0.941 11.498 2.401 -0.2091 -0.1211 -0.1418 38427TIP3 H171855 0.962 11.405 2.396 0.4002 0.0598 -1.7418 38427TIP3 H271856 0.920 11.522 2.310 -1.4641 1.0624 0.4251 38428TIP3 OH271857 0.661 10.476 3.653 -0.1709 -0.2189 0.6251 38428TIP3 H171858 0.707 10.514 3.578 -1.4970 -0.0568 -0.1271 38428TIP3 H271859 0.714 10.502 3.729 0.8222 0.1845 -0.1856 38429TIP3 OH271860 10.795 9.693 11.593 0.0506 -0.5035 -0.0644 38429TIP3 H171861 10.886 9.675 11.568 0.0540 0.2191 -0.5859 38429TIP3 H271862 10.802 9.732 11.680 -0.0304 -4.0584 1.7278 38430TIP3 OH271863 0.342 4.319 13.456 0.1056 0.1058 -0.5762 38430TIP3 H171864 0.258 4.275 13.441 -0.0909 0.5955 -0.9432 38430TIP3 H271865 0.320 4.394 13.511 0.2412 0.4328 -0.9577 38431TIP3 OH271866 10.721 1.310 2.719 -0.4014 0.6803 -0.1687 38431TIP3 H171867 10.673 1.392 2.730 -0.7293 0.3853 0.6204 38431TIP3 H271868 10.686 1.252 2.787 1.9481 0.8576 1.2772 38432TIP3 OH271869 1.162 8.987 11.271 0.3272 -0.5781 0.3679 38432TIP3 H171870 1.120 9.057 11.321 0.0444 -0.2740 -0.2783 38432TIP3 H271871 1.252 9.017 11.257 0.0404 -0.0725 -0.4099 38433TIP3 OH271872 2.491 10.189 12.076 0.2134 0.6042 -0.1403 38433TIP3 H171873 2.493 10.108 12.127 2.3563 1.4051 1.1954 38433TIP3 H271874 2.555 10.173 12.006 0.0237 0.8515 -0.3691 38434TIP3 OH271875 5.045 4.138 2.213 0.5927 -0.4233 -0.2702 38434TIP3 H171876 5.140 4.125 2.209 0.6942 0.0775 0.4102 38434TIP3 H271877 5.017 4.091 2.291 0.4164 0.2261 0.0589 38435TIP3 OH271878 3.672 4.614 2.325 -0.1084 -0.0287 -0.6103 38435TIP3 H171879 3.687 4.640 2.234 -1.3678 -0.2159 -0.8955 38435TIP3 H271880 3.580 4.586 2.327 -0.4506 1.0570 0.9710 38436TIP3 OH271881 7.506 8.711 0.442 0.2290 0.8539 0.0492 38436TIP3 H171882 7.505 8.802 0.410 -0.5322 1.1548 0.8807 38436TIP3 H271883 7.589 8.703 0.487 1.1930 0.5111 -1.6901 38437TIP3 OH271884 9.495 4.764 1.262 0.1238 -0.4461 0.7099 38437TIP3 H171885 9.571 4.787 1.316 0.3870 -1.6432 0.8903 38437TIP3 H271886 9.426 4.742 1.325 -0.0036 -0.4965 0.5535 38438TIP3 OH271887 2.834 4.070 0.894 -0.0159 -0.6790 -0.1331 38438TIP3 H171888 2.847 4.026 0.810 -1.8361 -0.6353 -0.4760 38438TIP3 H271889 2.756 4.028 0.931 0.0441 0.1389 0.9815 38439TIP3 OH271890 8.260 9.304 0.071 -0.0653 0.1256 -0.1592 38439TIP3 H171891 8.169 9.294 0.045 0.0888 0.2422 -0.7657 38439TIP3 H271892 8.260 9.290 0.166 -0.6068 -0.5546 -0.2517 38440TIP3 OH271893 0.102 7.605 2.758 -0.8022 -0.2945 -0.3414 38440TIP3 H171894 0.050 7.532 2.726 -2.0869 -0.3853 1.7821 38440TIP3 H271895 0.043 7.680 2.754 -0.2169 0.1737 -0.3886 38441TIP3 OH271896 8.090 1.821 10.263 0.1026 0.6245 -0.0261 38441TIP3 H171897 8.005 1.865 10.272 0.4562 1.1914 0.6229 38441TIP3 H271898 8.149 1.889 10.231 0.8581 0.8915 1.8171 38442TIP3 OH271899 6.031 11.322 12.148 0.1167 0.5619 -0.3522 38442TIP3 H171900 5.957 11.269 12.178 0.5130 -0.3692 -0.9544 38442TIP3 H271901 6.106 11.262 12.150 0.8430 1.4565 0.1460 38443TIP3 OH271902 8.178 3.623 2.750 -0.0890 -0.4193 0.1792 38443TIP3 H171903 8.180 3.533 2.718 -1.2320 -0.4098 0.0461 38443TIP3 H271904 8.131 3.671 2.682 1.6733 0.5659 -0.3985 38444TIP3 OH271905 8.377 7.001 1.756 -0.2617 0.0859 -0.0014 38444TIP3 H171906 8.300 6.950 1.731 -0.8642 0.7427 0.4991 38444TIP3 H271907 8.442 6.934 1.779 -0.6707 -0.4753 -0.4366 38445TIP3 OH271908 7.027 10.788 13.396 0.5298 -0.0664 0.7746 38445TIP3 H171909 7.002 10.880 13.388 0.3260 -0.1865 -0.0172 38445TIP3 H271910 7.029 10.755 13.307 0.4044 -0.8853 1.0603 38446TIP3 OH271911 11.089 4.845 0.924 -0.1316 0.3134 0.1389 38446TIP3 H171912 11.092 4.923 0.868 0.5318 0.0998 -0.1314 38446TIP3 H271913 11.177 4.807 0.918 -0.5138 -0.5918 0.0751 38447TIP3 OH271914 2.243 6.619 2.879 -0.7625 0.5405 -0.3705 38447TIP3 H171915 2.307 6.597 2.812 -1.8915 -0.4276 -1.1645 38447TIP3 H271916 2.276 6.700 2.918 1.2692 -0.2570 -0.3127 38448TIP3 OH271917 2.747 8.247 3.066 -0.1023 0.2805 0.9346 38448TIP3 H171918 2.684 8.281 3.002 1.5057 1.9786 0.1357 38448TIP3 H271919 2.763 8.322 3.124 1.9467 0.2651 0.4530 38449TIP3 OH271920 0.924 5.189 1.480 -0.3601 -0.4826 0.2496 38449TIP3 H171921 0.913 5.284 1.480 -2.5646 -0.6960 -0.4180 38449TIP3 H271922 0.836 5.155 1.495 0.6858 -2.4362 2.5446 38450TIP3 OH271923 6.491 9.640 2.322 -0.5935 0.0565 -0.3468 38450TIP3 H171924 6.485 9.663 2.229 -2.5164 0.2015 -0.2264 38450TIP3 H271925 6.423 9.693 2.364 1.5267 1.5209 1.5060 38451TIP3 OH271926 2.049 1.153 3.645 -0.0762 -0.2579 0.2754 38451TIP3 H171927 2.022 1.120 3.560 0.5252 -0.0043 -0.0258 38451TIP3 H271928 1.973 1.140 3.702 -0.0932 -1.4861 -0.0061 38452TIP3 OH271929 10.464 10.824 2.434 0.5434 -0.1280 -0.6065 38452TIP3 H171930 10.369 10.813 2.426 0.8068 -2.1584 -1.3488 38452TIP3 H271931 10.479 10.915 2.408 -1.2858 0.5960 0.6026 38453TIP3 OH271932 10.444 6.690 10.832 0.0811 0.7761 0.1819 38453TIP3 H171933 10.404 6.744 10.763 -0.3078 -0.1870 -0.3718 38453TIP3 H271934 10.441 6.744 10.910 -1.4086 1.1135 -0.0817 38454TIP3 OH271935 8.452 3.724 2.368 -0.0503 0.0061 0.6424 38454TIP3 H171936 8.368 3.712 2.326 -0.5475 -0.8849 1.8330 38454TIP3 H271937 8.516 3.728 2.297 -0.3565 -4.9422 -0.2246 38455TIP3 OH271938 2.278 6.857 0.813 -0.7472 0.6145 -0.2160 38455TIP3 H171939 2.314 6.810 0.737 -1.5339 -0.7378 0.2168 38455TIP3 H271940 2.198 6.809 0.835 -0.6184 1.0770 1.3681 38456TIP3 OH271941 3.896 4.404 1.688 -0.3132 -0.0944 0.4826 38456TIP3 H171942 3.833 4.445 1.747 -1.2027 -1.3571 0.4572 38456TIP3 H271943 3.963 4.368 1.746 1.3018 2.5802 0.4385 38457TIP3 OH271944 4.020 6.180 1.433 -0.5255 -0.0569 0.1024 38457TIP3 H171945 4.100 6.231 1.443 0.0657 -0.5487 -1.7189 38457TIP3 H271946 3.989 6.202 1.345 0.0664 -3.1841 -1.0249 38458TIP3 OH271947 0.660 2.304 0.891 -0.1291 0.1506 0.1301 38458TIP3 H171948 0.636 2.286 0.981 -0.1330 0.0768 0.1144 38458TIP3 H271949 0.685 2.219 0.855 3.6896 0.6743 1.1642 38459TIP3 OH271950 5.267 6.826 3.380 0.2837 -0.1220 0.3456 38459TIP3 H171951 5.175 6.798 3.380 0.4044 -0.5168 0.1373 38459TIP3 H271952 5.315 6.751 3.347 0.5059 0.6665 -1.2158 38460TIP3 OH271953 2.659 6.745 4.114 -0.3029 -0.4417 0.3405 38460TIP3 H171954 2.626 6.776 4.199 0.6441 0.4563 0.3963 38460TIP3 H271955 2.590 6.768 4.052 -1.4796 -2.0293 0.9691 38461TIP3 OH271956 0.989 6.269 3.724 0.3248 0.0712 0.0333 38461TIP3 H171957 0.931 6.317 3.783 0.5433 1.5907 -0.9170 38461TIP3 H271958 1.063 6.328 3.710 1.9546 -1.6524 0.9153 38462TIP3 OH271959 6.762 7.594 2.208 -0.4443 -0.0306 0.3458 38462TIP3 H171960 6.798 7.653 2.142 -0.3802 0.6443 0.9724 38462TIP3 H271961 6.711 7.651 2.266 0.2608 -0.4674 1.4104 38463TIP3 OH271962 10.070 2.428 4.095 -0.1877 0.6601 0.3404 38463TIP3 H171963 10.043 2.448 4.185 -0.4002 -1.1226 0.7124 38463TIP3 H271964 10.159 2.395 4.104 0.3238 1.7892 -0.3030 38464TIP3 OH271965 0.658 7.391 1.661 -0.6340 -0.0085 0.5860 38464TIP3 H171966 0.607 7.416 1.584 -1.0529 1.6322 1.3536 38464TIP3 H271967 0.624 7.446 1.731 -0.6384 -1.8610 2.1093 38465TIP3 OH271968 1.607 6.967 5.135 0.0109 -0.1764 -0.5407 38465TIP3 H171969 1.672 6.953 5.067 -0.1244 -0.0937 -0.6885 38465TIP3 H271970 1.555 7.042 5.104 0.5983 0.5321 0.1339 38466TIP3 OH271971 2.971 8.634 5.026 -0.3054 -0.1420 -0.1248 38466TIP3 H171972 2.899 8.696 5.013 -0.0743 -0.0249 -0.9228 38466TIP3 H271973 2.981 8.627 5.121 0.7215 2.2824 0.0156 38467TIP3 OH271974 8.302 11.427 2.575 -0.1036 -0.2356 0.5694 38467TIP3 H171975 8.228 11.486 2.587 1.4129 1.4874 2.1877 38467TIP3 H271976 8.341 11.454 2.492 -0.7064 -0.5070 0.1908 38468TIP3 OH271977 10.984 3.211 3.533 0.2027 -0.0019 -0.2780 38468TIP3 H171978 10.960 3.261 3.611 0.5220 -2.0013 1.1639 38468TIP3 H271979 11.079 3.214 3.530 0.2324 -0.6604 -0.0838 38469TIP3 OH271980 0.758 8.443 13.586 -0.2757 0.4614 0.7482 38469TIP3 H171981 0.810 8.435 13.507 0.3051 0.8220 1.0858 38469TIP3 H271982 0.745 8.353 13.616 1.2008 0.4064 1.3223 38470TIP3 OH271983 0.799 7.284 3.722 -0.5407 0.0506 0.6431 38470TIP3 H171984 0.882 7.242 3.744 -0.4765 -0.4433 -0.4697 38470TIP3 H271985 0.732 7.224 3.754 -0.5111 0.8100 2.2368 38471TIP3 OH271986 2.785 0.139 1.923 0.5235 -0.6920 -0.3419 38471TIP3 H171987 2.788 0.084 1.845 -1.5082 0.0847 -1.0224 38471TIP3 H271988 2.807 0.227 1.891 2.2329 -0.7789 0.4685 38472TIP3 OH271989 11.095 4.965 12.712 -0.1348 -0.1508 0.2747 38472TIP3 H171990 11.113 4.959 12.618 1.7892 -0.3003 0.6086 38472TIP3 H271991 11.029 4.897 12.728 -0.2970 -0.2972 -0.9033 38473TIP3 OH271992 9.620 4.497 2.063 -0.1853 0.6899 -0.6031 38473TIP3 H171993 9.525 4.490 2.075 0.2319 -1.4545 2.7455 38473TIP3 H271994 9.640 4.588 2.086 -1.2057 0.4618 1.3972 38474TIP3 OH271995 1.943 4.904 3.828 -0.0526 -0.2771 0.0738 38474TIP3 H171996 1.957 4.999 3.836 -0.2575 -0.1619 -0.7770 38474TIP3 H271997 1.939 4.889 3.734 -1.9691 -0.8369 0.2010 38475TIP3 OH271998 11.492 6.173 2.613 0.6281 -0.3768 -0.0156 38475TIP3 H171999 11.480 6.081 2.635 1.4845 -0.1721 1.4474 38475TIP3 H272000 11.407 6.202 2.581 -0.3548 -1.0848 1.7936 38476TIP3 OH272001 0.870 0.527 10.074 -0.7398 -0.0180 -0.8385 38476TIP3 H172002 0.845 0.601 10.130 -2.7560 0.1685 -1.9005 38476TIP3 H272003 0.911 0.567 9.998 -0.5499 -0.1013 -0.7818 38477TIP3 OH272004 8.614 6.785 1.819 0.1891 0.4769 -0.1748 38477TIP3 H172005 8.615 6.864 1.874 0.2309 -0.3736 1.0750 38477TIP3 H272006 8.621 6.712 1.881 -1.6754 -0.6112 -1.1633 38478TIP3 OH272007 1.494 4.644 2.396 0.2460 -0.1155 0.6543 38478TIP3 H172008 1.548 4.723 2.391 -0.3869 0.3176 0.5779 38478TIP3 H272009 1.527 4.597 2.473 2.8252 -1.4478 -1.1091 38479TIP3 OH272010 1.968 11.510 2.118 0.5545 0.1702 0.0279 38479TIP3 H172011 1.963 11.473 2.030 0.2141 -0.0545 0.1378 38479TIP3 H272012 1.937 11.439 2.175 0.5307 0.4022 0.3043 38480TIP3 OH272013 1.336 4.994 13.588 -0.1989 0.4690 0.1982 38480TIP3 H172014 1.271 5.019 13.522 0.8128 0.4043 -0.8508 38480TIP3 H272015 1.374 5.076 13.617 0.1033 0.4271 -0.0804 38481TIP3 OH272016 9.650 5.873 3.807 0.3511 -0.3382 -0.1961 38481TIP3 H172017 9.582 5.930 3.842 1.2350 -1.3137 3.5457 38481TIP3 H272018 9.729 5.927 3.808 0.5422 -0.6228 0.0998 38482TIP3 OH272019 1.710 2.693 5.214 0.0745 0.1576 -0.0696 38482TIP3 H172020 1.790 2.666 5.168 -0.0994 -0.5174 0.0157 38482TIP3 H272021 1.643 2.633 5.184 -0.1519 0.0077 0.7055 38483TIP3 OH272022 5.339 2.261 3.994 0.4164 0.0702 0.4488 38483TIP3 H172023 5.410 2.244 4.057 1.1980 1.5825 0.0088 38483TIP3 H272024 5.300 2.343 4.024 -0.5480 -0.2552 0.1167 38484TIP3 OH272025 7.978 10.648 2.678 0.4457 0.4715 0.4013 38484TIP3 H172026 8.049 10.640 2.742 -0.9127 0.6785 2.0175 38484TIP3 H272027 7.932 10.565 2.683 -0.5427 1.0219 0.8151 38485TIP3 OH272028 8.658 7.907 11.856 0.1245 -0.1314 0.0512 38485TIP3 H172029 8.625 7.835 11.910 -0.7724 0.2136 -0.0329 38485TIP3 H272030 8.626 7.887 11.768 -2.1739 1.5877 0.4325 38486TIP3 OH272031 0.440 2.207 4.861 0.0086 -0.0451 -0.7187 38486TIP3 H172032 0.430 2.184 4.953 0.2110 2.4484 -0.0003 38486TIP3 H272033 0.501 2.143 4.826 0.8198 -0.3565 1.1712 38487TIP3 OH272034 11.269 10.275 3.086 -0.9967 -0.1360 0.5385 38487TIP3 H172035 11.338 10.281 3.151 -0.3948 1.6503 -0.2027 38487TIP3 H272036 11.314 10.267 3.003 -1.5959 1.8593 -0.0385 38488TIP3 OH272037 5.703 8.797 3.353 -0.0177 -0.0734 0.3335 38488TIP3 H172038 5.626 8.791 3.296 -0.3898 0.7467 0.7275 38488TIP3 H272039 5.771 8.833 3.297 0.3756 -1.6807 -0.2755 38489TIP3 OH272040 10.372 10.728 0.049 -0.2545 0.2569 0.2306 38489TIP3 H172041 10.309 10.673 0.003 0.4349 1.7594 -2.7738 38489TIP3 H272042 10.319 10.784 0.106 -1.3326 -0.4037 -0.0999 38490TIP3 OH272043 0.357 2.606 2.706 -0.1299 0.2891 0.0266 38490TIP3 H172044 0.402 2.677 2.662 -0.4408 0.2117 -0.4197 38490TIP3 H272045 0.341 2.541 2.637 -0.0419 -0.1204 0.3817 38491TIP3 OH272046 8.971 0.468 3.044 -0.5644 0.1551 0.1859 38491TIP3 H172047 8.979 0.531 3.115 -1.0497 0.0746 0.3160 38491TIP3 H272048 8.925 0.515 2.975 2.6407 1.2933 -1.3774 38492TIP3 OH272049 5.586 9.369 3.085 -0.6748 -0.8369 -0.1248 38492TIP3 H172050 5.570 9.449 3.036 -0.6083 -0.7975 -0.0819 38492TIP3 H272051 5.592 9.396 3.176 3.2079 -0.2818 -0.3778 38493TIP3 OH272052 11.645 3.714 10.883 -0.0312 -0.5469 -0.0995 38493TIP3 H172053 11.639 3.739 10.790 0.8959 1.7974 0.3810 38493TIP3 H272054 11.567 3.752 10.923 -0.2705 -1.2897 0.1430 38494TIP3 OH272055 9.983 8.401 3.091 -0.8414 -0.0394 -0.0253 38494TIP3 H172056 10.065 8.407 3.042 -1.4718 0.6788 -0.9970 38494TIP3 H272057 10.010 8.366 3.176 0.1894 -1.8827 -1.0445 38495TIP3 OH272058 0.584 3.203 2.207 0.2345 0.0484 0.0033 38495TIP3 H172059 0.667 3.174 2.171 -0.1865 -1.1923 -0.0252 38495TIP3 H272060 0.556 3.275 2.150 0.1257 -1.1326 -1.4911 38496TIP3 OH272061 6.596 1.277 1.146 -0.4177 -0.2414 -0.3117 38496TIP3 H172062 6.685 1.310 1.160 -1.6022 2.4553 1.7099 38496TIP3 H272063 6.567 1.322 1.066 -0.4323 -0.0561 -0.2022 38497TIP3 OH272064 2.244 3.520 10.655 0.0986 0.7517 0.0761 38497TIP3 H172065 2.190 3.582 10.704 0.5872 0.4548 1.0175 38497TIP3 H272066 2.322 3.570 10.631 0.9939 0.2675 1.7682 38498TIP3 OH272067 11.058 3.995 0.061 0.3454 -0.5067 0.0049 38498TIP3 H172068 11.046 3.987 0.155 1.5575 -1.2276 0.1082 38498TIP3 H272069 10.989 3.940 0.023 -0.5282 0.2518 0.4234 38499TIP3 OH272070 10.405 8.227 2.964 0.2970 0.0856 -0.2355 38499TIP3 H172071 10.373 8.229 2.874 0.7716 -0.2346 -0.4158 38499TIP3 H272072 10.438 8.316 2.979 0.3487 0.1016 -0.4310 38500TIP3 OH272073 6.769 9.613 4.360 0.2656 0.0237 -0.0121 38500TIP3 H172074 6.687 9.637 4.317 1.1277 1.2956 -1.0041 38500TIP3 H272075 6.757 9.638 4.451 -0.4558 0.1984 -0.1503 38501TIP3 OH272076 8.372 4.882 1.892 -0.4332 0.1952 0.1331 38501TIP3 H172077 8.371 4.833 1.974 0.6641 0.2291 0.1827 38501TIP3 H272078 8.417 4.964 1.914 2.4852 -0.9591 -1.1080 38502TIP3 OH272079 2.781 5.442 0.915 0.0859 0.1708 -0.3651 38502TIP3 H172080 2.756 5.493 0.993 -1.7774 -0.1874 -0.6776 38502TIP3 H272081 2.800 5.355 0.949 2.6533 0.8247 0.0866 38503TIP3 OH272082 0.361 7.289 11.623 0.3463 0.2997 -0.0451 38503TIP3 H172083 0.430 7.343 11.661 -0.0583 0.4355 0.4953 38503TIP3 H272084 0.401 7.252 11.544 0.1880 2.4663 -1.2024 38504TIP3 OH272085 1.464 5.722 10.713 -0.6539 0.1413 0.0538 38504TIP3 H172086 1.480 5.797 10.770 0.1694 -1.2915 1.7938 38504TIP3 H272087 1.424 5.656 10.771 -2.1038 -0.5187 -1.5969 38505TIP3 OH272088 4.747 1.335 13.146 0.1326 -0.1108 -0.2598 38505TIP3 H172089 4.841 1.342 13.132 0.0518 0.5190 -0.5027 38505TIP3 H272090 4.716 1.281 13.073 0.3262 -0.4690 -0.0805 38506TIP3 OH272091 3.479 9.244 0.585 -0.4365 0.1308 0.0189 38506TIP3 H172092 3.573 9.231 0.569 -0.5295 0.5962 -0.9287 38506TIP3 H272093 3.443 9.155 0.588 -0.0696 -0.0306 -0.2835 38507TIP3 OH272094 2.232 3.660 4.324 -0.6980 -0.1787 -0.2733 38507TIP3 H172095 2.162 3.688 4.383 -0.4936 -0.2274 -0.0105 38507TIP3 H272096 2.186 3.615 4.252 -1.0236 0.7209 -0.6434 38508TIP3 OH272097 1.671 8.838 2.284 -0.4570 -0.1483 -0.4489 38508TIP3 H172098 1.644 8.754 2.321 -0.3904 0.7921 1.9224 38508TIP3 H272099 1.748 8.863 2.336 -1.4486 2.1009 0.0248 38509TIP3 OH272100 0.358 2.670 2.064 0.1648 -0.2457 0.2110 38509TIP3 H172101 0.412 2.604 2.020 -0.0393 0.0588 -0.5044 38509TIP3 H272102 0.271 2.660 2.025 -0.6003 -1.4501 2.1098 38510TIP3 OH272103 3.984 0.966 4.231 -0.0394 0.3167 -0.2742 38510TIP3 H172104 3.907 0.920 4.262 1.0233 0.3875 2.8291 38510TIP3 H272105 4.052 0.899 4.226 0.1003 0.5269 -1.5315 38511TIP3 OH272106 7.515 7.160 1.201 0.3388 0.0122 -0.2636 38511TIP3 H172107 7.580 7.102 1.239 -1.0383 -1.8840 -0.6487 38511TIP3 H272108 7.564 7.239 1.178 2.5900 -1.4468 -0.8635 38512TIP3 OH272109 7.184 3.152 12.272 0.3229 0.3352 -0.5433 38512TIP3 H172110 7.156 3.061 12.282 1.1553 0.1479 0.2694 38512TIP3 H272111 7.145 3.198 12.346 -0.3113 0.7077 -1.0953 38513TIP3 OH272112 3.305 6.149 3.554 0.4543 -0.2824 -0.0375 38513TIP3 H172113 3.324 6.127 3.645 -0.0959 -0.8559 -0.0556 38513TIP3 H272114 3.356 6.229 3.538 -1.1725 1.1687 1.4605 38514TIP3 OH272115 10.124 8.129 3.900 -0.2564 0.4696 -0.2382 38514TIP3 H172116 10.091 8.039 3.904 -2.3309 1.2083 0.8352 38514TIP3 H272117 10.182 8.129 3.824 -0.6829 -1.6155 -0.6439 38515TIP3 OH272118 10.747 2.851 10.476 -0.0272 -0.0494 0.3834 38515TIP3 H172119 10.721 2.818 10.390 1.3869 0.4209 -0.2554 38515TIP3 H272120 10.745 2.946 10.466 -1.2345 0.0459 1.3225 38516TIP3 OH272121 11.108 0.851 13.239 -0.0702 -0.4433 -0.0787 38516TIP3 H172122 11.199 0.861 13.212 -0.4928 0.8666 -1.1718 38516TIP3 H272123 11.086 0.760 13.218 1.2138 -1.0541 1.0496 38517TIP3 OH272124 10.311 6.120 10.399 0.1586 1.0214 0.0549 38517TIP3 H172125 10.246 6.172 10.446 0.3144 2.4833 -1.2985 38517TIP3 H272126 10.260 6.058 10.347 -0.0430 0.2543 1.1347 38518TIP3 OH272127 6.925 10.584 12.830 0.7612 0.8017 0.0800 38518TIP3 H172128 6.949 10.495 12.802 -0.4045 0.4201 0.2586 38518TIP3 H272129 6.830 10.588 12.818 0.4818 1.2828 2.1567 38519TIP3 OH272130 7.652 8.327 3.607 0.0454 1.0454 0.5659 38519TIP3 H172131 7.575 8.271 3.600 0.3807 0.6428 -0.0168 38519TIP3 H272132 7.726 8.267 3.597 0.4609 1.2854 2.0431 38520TIP3 OH272133 7.763 4.567 11.575 0.1389 0.2790 -0.0918 38520TIP3 H172134 7.769 4.519 11.658 1.5682 1.9419 0.8195 38520TIP3 H272135 7.772 4.499 11.508 2.1381 -0.7706 1.1385 38521TIP3 OH272136 3.445 11.634 3.189 0.5606 -0.0043 0.0283 38521TIP3 H172137 3.434 11.541 3.212 -2.3372 0.0085 -0.9135 38521TIP3 H272138 3.481 11.632 3.100 -1.6117 -0.3281 -0.8922 38522TIP3 OH272139 1.612 2.285 1.872 0.8299 -0.3469 0.0564 38522TIP3 H172140 1.641 2.196 1.856 -0.3380 -0.4579 -1.7699 38522TIP3 H272141 1.609 2.326 1.785 -0.5642 0.8338 0.6090 38523TIP3 OH272142 3.042 10.292 1.148 0.3047 -0.2212 -0.1063 38523TIP3 H172143 3.067 10.350 1.220 -1.6975 0.0094 0.4884 38523TIP3 H272144 2.946 10.291 1.151 0.2027 -1.0759 -2.1082 38524TIP3 OH272145 2.700 3.373 0.831 0.0542 0.5062 -0.2369 38524TIP3 H172146 2.748 3.406 0.755 0.3561 1.0583 0.1848 38524TIP3 H272147 2.646 3.447 0.859 -0.7189 0.0283 -0.4390 38525TIP3 OH272148 5.056 11.088 4.038 0.2900 -0.4002 0.7849 38525TIP3 H172149 5.013 11.004 4.053 -0.2101 -0.0960 1.0827 38525TIP3 H272150 5.101 11.077 3.955 -3.3738 0.4286 -1.5548 38526TIP3 OH272151 4.070 4.612 3.715 -0.9054 -0.0088 0.1279 38526TIP3 H172152 4.082 4.568 3.799 -1.3163 -0.2752 0.0547 38526TIP3 H272153 4.033 4.544 3.658 -3.0363 0.8207 0.4335 38527TIP3 OH272154 2.793 5.201 1.297 0.4021 -0.3005 0.0673 38527TIP3 H172155 2.742 5.216 1.218 1.7843 0.1353 -0.7927 38527TIP3 H272156 2.870 5.259 1.287 -0.5024 1.6065 2.8380 38528TIP3 OH272157 1.954 0.263 4.339 -0.4095 0.1112 0.3544 38528TIP3 H172158 1.961 0.206 4.263 0.1210 0.0780 0.4216 38528TIP3 H272159 1.887 0.223 4.394 -1.2325 0.4689 -0.3723 38529TIP3 OH272160 10.156 4.270 2.199 -0.0375 -0.0428 -0.0534 38529TIP3 H172161 10.068 4.239 2.177 -0.1515 0.3376 -0.1426 38529TIP3 H272162 10.191 4.304 2.116 -0.7646 2.1211 0.4660 38530TIP3 OH272163 0.165 7.959 11.439 -0.4165 0.2748 0.2525 38530TIP3 H172164 0.202 7.910 11.365 0.2890 0.4246 0.4917 38530TIP3 H272165 0.126 7.891 11.495 -0.6249 0.1246 -0.0720 38531TIP3 OH272166 2.852 0.941 10.592 0.2914 0.3693 0.0820 38531TIP3 H172167 2.932 0.966 10.637 0.9812 -0.3299 -0.7390 38531TIP3 H272168 2.846 1.001 10.518 2.1157 -1.9254 -2.0794 38532TIP3 OH272169 6.127 1.802 12.092 0.1013 0.1848 0.0076 38532TIP3 H172170 6.107 1.891 12.121 -0.3668 0.2361 -0.4402 38532TIP3 H272171 6.219 1.805 12.068 -0.1644 0.8484 -1.0214 38533TIP3 OH272172 9.011 11.176 1.134 0.9759 0.4536 -0.4576 38533TIP3 H172173 8.993 11.195 1.226 -0.0224 -0.5739 -0.4121 38533TIP3 H272174 8.924 11.174 1.093 1.3796 0.4857 -1.3374 38534TIP3 OH272175 8.514 0.137 2.988 -0.0446 -0.6278 -0.9006 38534TIP3 H172176 8.476 0.062 3.035 0.1984 0.3356 0.9378 38534TIP3 H272177 8.439 0.190 2.961 -0.1580 0.4930 1.3835 38535TIP3 OH272178 8.376 3.800 4.229 -0.0602 -0.0115 -0.5382 38535TIP3 H172179 8.303 3.824 4.287 -0.2096 -0.1219 -0.6779 38535TIP3 H272180 8.333 3.764 4.151 0.0621 2.0428 -1.6068 38536TIP3 OH272181 8.461 4.675 0.773 0.1262 -0.1207 -0.8693 38536TIP3 H172182 8.398 4.606 0.752 0.7677 -1.6024 1.6045 38536TIP3 H272183 8.407 4.753 0.787 -1.1272 -1.1302 0.2506 38537TIP3 OH272184 4.385 10.489 0.401 0.5089 -0.0452 0.6169 38537TIP3 H172185 4.398 10.462 0.309 0.7931 0.2900 0.5563 38537TIP3 H272186 4.474 10.494 0.437 0.3458 -1.4888 1.2991 38538TIP3 OH272187 6.852 1.123 0.161 0.6044 -0.0023 0.4443 38538TIP3 H172188 6.890 1.074 0.234 0.2833 -1.1693 -0.1465 38538TIP3 H272189 6.768 1.155 0.195 -0.1721 -1.6694 0.2137 38539TIP3 OH272190 3.621 9.824 5.028 -0.1845 0.6199 0.2967 38539TIP3 H172191 3.539 9.804 4.984 -0.1440 -2.7212 1.4146 38539TIP3 H272192 3.598 9.892 5.092 -2.8511 -1.9594 2.3616 38540TIP3 OH272193 3.402 5.794 4.416 0.1745 -0.1849 -0.7996 38540TIP3 H172194 3.309 5.771 4.417 0.1536 -0.0796 -0.0793 38540TIP3 H272195 3.410 5.856 4.344 -0.3452 -0.0736 -0.7676 38541TIP3 OH272196 4.503 9.480 3.290 0.1219 0.1902 -0.5702 38541TIP3 H172197 4.419 9.451 3.252 -1.4188 -1.3119 3.4537 38541TIP3 H272198 4.537 9.403 3.335 2.3688 1.4893 0.1232 38542TIP3 OH272199 10.057 8.043 0.894 -0.2530 -0.5116 0.0360 38542TIP3 H172200 10.021 8.023 0.807 -0.5508 2.6965 -0.7101 38542TIP3 H272201 10.013 8.124 0.920 2.3158 0.4900 1.6584 38543TIP3 OH272202 6.045 9.640 1.776 -0.2232 -0.6265 -0.0728 38543TIP3 H172203 5.965 9.648 1.829 -1.6487 0.3191 -2.2376 38543TIP3 H272204 6.037 9.554 1.733 -0.5816 -0.1292 -1.0252 38544TIP3 OH272205 7.799 2.749 4.864 -0.1159 0.1108 0.9534 38544TIP3 H172206 7.818 2.842 4.877 -1.9939 0.7007 -0.1279 38544TIP3 H272207 7.885 2.707 4.861 0.7811 1.8261 1.3012 38545TIP3 OH272208 10.983 0.780 4.222 -0.2740 0.1297 0.2885 38545TIP3 H172209 11.048 0.845 4.247 -1.4037 1.2764 0.3751 38545TIP3 H272210 11.034 0.707 4.188 1.0823 0.6074 1.2035 38546TIP3 OH272211 7.352 6.197 1.138 -0.3192 0.7652 0.7065 38546TIP3 H172212 7.302 6.147 1.073 0.4602 1.0362 -0.1107 38546TIP3 H272213 7.372 6.133 1.207 -1.3517 0.5323 0.8173 38547TIP3 OH272214 3.766 7.738 3.423 -0.1050 -0.0049 -0.3754 38547TIP3 H172215 3.741 7.791 3.347 -2.0740 -0.3651 -0.0273 38547TIP3 H272216 3.813 7.663 3.386 -0.7035 0.0244 -1.2105 38548TIP3 OH272217 0.557 4.777 4.727 0.1873 0.1173 0.4044 38548TIP3 H172218 0.632 4.827 4.693 -0.0990 0.5421 0.3876 38548TIP3 H272219 0.591 4.730 4.803 0.8056 -0.7303 -0.3664 38549TIP3 OH272220 11.273 11.530 3.269 0.4072 0.0298 -0.1840 38549TIP3 H172221 11.270 11.453 3.326 -0.1084 0.8080 0.8816 38549TIP3 H272222 11.356 11.572 3.291 0.4181 0.0839 -0.3317 38550TIP3 OH272223 8.869 0.592 3.464 0.9535 0.4322 0.1552 38550TIP3 H172224 8.774 0.589 3.468 0.9478 -2.0216 -0.2656 38550TIP3 H272225 8.889 0.612 3.372 0.8870 1.5608 0.3674 38551TIP3 OH272226 10.081 4.429 2.947 0.0611 0.8092 -0.2883 38551TIP3 H172227 10.034 4.384 2.877 0.0257 1.4330 -0.6646 38551TIP3 H272228 10.083 4.521 2.921 0.2032 1.0213 0.4402 38552TIP3 OH272229 2.010 4.845 2.707 0.1217 -0.1461 0.6024 38552TIP3 H172230 2.037 4.891 2.787 2.2615 0.1844 -0.2411 38552TIP3 H272231 2.086 4.792 2.684 -0.1988 0.2664 -1.5473 38553TIP3 OH272232 6.074 9.681 3.155 -0.0350 -0.0611 0.0145 38553TIP3 H172233 6.114 9.596 3.171 2.5178 0.5822 -2.2198 38553TIP3 H272234 6.135 9.744 3.193 0.3560 0.8970 -2.0585 38554TIP3 OH272235 6.604 8.916 1.086 0.5417 -0.0443 -0.4701 38554TIP3 H172236 6.690 8.954 1.103 0.7481 -0.3827 -0.7529 38554TIP3 H272237 6.546 8.991 1.078 0.5314 0.1625 1.1299 38555TIP3 OH272238 0.856 6.114 4.291 -0.5580 -0.1110 0.2647 38555TIP3 H172239 0.877 6.204 4.269 3.7037 -0.7813 0.8553 38555TIP3 H272240 0.788 6.121 4.359 0.8595 2.7579 1.5290 38556TIP3 OH272241 1.557 11.289 0.719 0.3282 -0.1949 0.0782 38556TIP3 H172242 1.514 11.371 0.694 -1.4058 -1.0401 0.1179 38556TIP3 H272243 1.536 11.228 0.648 -0.3395 -1.2189 1.1218 38557TIP3 OH272244 1.314 1.201 2.742 -0.7169 0.6891 1.0205 38557TIP3 H172245 1.286 1.129 2.798 -0.2147 -0.9069 -0.6738 38557TIP3 H272246 1.265 1.190 2.661 1.7390 0.2048 -0.5224 38558TIP3 OH272247 6.933 7.355 4.458 -0.0017 0.2560 -0.2029 38558TIP3 H172248 6.883 7.401 4.391 0.3656 1.1914 0.1525 38558TIP3 H272249 7.025 7.371 4.436 0.1286 -0.0239 0.1211 38559TIP3 OH272250 0.619 6.148 3.344 0.2848 0.0062 -0.1815 38559TIP3 H172251 0.620 6.131 3.250 2.1694 -1.4767 0.0533 38559TIP3 H272252 0.575 6.072 3.382 0.4341 0.1151 0.2167 38560TIP3 OH272253 3.327 5.177 2.763 0.2411 -0.4606 0.1012 38560TIP3 H172254 3.259 5.120 2.799 -1.8886 1.7531 -0.1122 38560TIP3 H272255 3.306 5.264 2.798 1.7579 0.6758 -1.6362 38561TIP3 OH272256 0.827 5.924 2.526 0.2965 -0.0201 0.5779 38561TIP3 H172257 0.762 5.955 2.463 2.0509 0.9136 -0.8900 38561TIP3 H272258 0.813 5.829 2.531 -1.6343 0.2599 0.8948 38562TIP3 OH272259 11.017 3.957 2.919 -0.1481 0.0927 0.1819 38562TIP3 H172260 11.022 4.017 2.845 0.4869 -0.1392 0.0279 38562TIP3 H272261 10.946 3.896 2.897 2.3448 -2.2965 -2.0351 38563TIP3 OH272262 1.641 3.888 4.408 0.3353 -0.4943 -0.0084 38563TIP3 H172263 1.587 3.871 4.485 -0.1074 0.8522 0.0089 38563TIP3 H272264 1.579 3.907 4.338 0.7021 -2.8343 -1.0376 38564TIP3 OH272265 1.553 6.784 3.282 -0.1634 0.1969 -0.6483 38564TIP3 H172266 1.628 6.728 3.298 -0.4123 0.1417 0.3932 38564TIP3 H272267 1.554 6.848 3.354 0.0734 1.5051 -1.7584 38565TIP3 OH272268 1.806 7.040 4.687 0.1800 -0.5297 -0.4719 38565TIP3 H172269 1.879 7.038 4.625 -1.0100 -1.6063 -1.9157 38565TIP3 H272270 1.770 7.128 4.679 0.5411 -0.3991 -0.6804 38566TIP3 OH272271 1.454 3.059 5.126 -0.6483 0.1798 0.1050 38566TIP3 H172272 1.463 2.969 5.160 -0.0104 -0.3152 -1.3058 38566TIP3 H272273 1.493 3.114 5.194 2.3600 -0.9389 -0.5905 38567TIP3 OH272274 0.702 8.506 3.940 0.6611 -0.6345 0.1683 38567TIP3 H172275 0.616 8.464 3.949 0.1476 0.5188 0.8372 38567TIP3 H272276 0.692 8.590 3.984 2.6431 -1.1638 1.7863 38568TIP3 OH272277 8.938 8.150 0.679 -0.6368 -0.2946 0.5794 38568TIP3 H172278 8.893 8.213 0.623 -0.6892 -0.0446 0.8978 38568TIP3 H272279 8.919 8.180 0.768 1.2568 0.6067 0.7314 38569TIP3 OH272280 3.427 1.223 11.013 0.3201 -0.1409 -0.1617 38569TIP3 H172281 3.352 1.163 11.010 0.4435 -0.2621 -0.9462 38569TIP3 H272282 3.397 1.301 10.966 0.7902 -0.3220 -0.7773 38570TIP3 OH272283 10.347 4.699 2.962 -0.0797 0.4564 -0.2435 38570TIP3 H172284 10.421 4.757 2.979 0.3041 0.6624 -2.3448 38570TIP3 H272285 10.381 4.611 2.977 0.6829 0.5415 -1.3471 38571TIP3 OH272286 9.020 8.760 2.723 -0.4280 -0.0328 -0.4865 38571TIP3 H172287 9.055 8.842 2.690 -0.2248 1.1118 2.3225 38571TIP3 H272288 8.938 8.748 2.676 0.2242 1.0061 -1.9643 38572TIP3 OH272289 11.302 1.119 4.100 -0.4272 -0.5788 -0.3971 38572TIP3 H172290 11.214 1.158 4.104 0.2625 1.3107 -1.8539 38572TIP3 H272291 11.345 1.151 4.180 -0.2804 0.6984 -0.9543 38573TIP3 OH272292 6.091 7.461 0.438 0.2591 -0.0316 0.0116 38573TIP3 H172293 6.109 7.493 0.350 -0.7833 1.4149 0.3004 38573TIP3 H272294 5.997 7.441 0.437 -0.0909 1.3943 1.1843 38574TIP3 OH272295 3.336 3.623 10.945 -0.3467 -0.0878 0.3371 38574TIP3 H172296 3.265 3.577 10.901 -1.2867 0.5838 1.1044 38574TIP3 H272297 3.416 3.580 10.914 -1.1655 -2.2460 1.0642 38575TIP3 OH272298 9.756 4.529 3.952 -0.2773 -0.3147 0.1600 38575TIP3 H172299 9.832 4.471 3.950 -0.7117 -0.8916 -1.9918 38575TIP3 H272300 9.762 4.581 3.872 -0.9533 1.2746 1.0776 38576TIP3 OH272301 8.924 0.137 3.274 0.1364 0.5100 0.0678 38576TIP3 H172302 8.839 0.174 3.248 0.1242 0.3919 -0.0617 38576TIP3 H272303 8.986 0.172 3.209 -0.0029 -0.3118 -0.5216 38577TIP3 OH272304 3.456 7.840 3.310 -0.1563 0.3977 0.8651 38577TIP3 H172305 3.476 7.892 3.232 0.5913 2.0885 2.1145 38577TIP3 H272306 3.407 7.764 3.277 1.6481 0.1302 -1.4338 38578TIP3 OH272307 3.159 7.842 13.299 0.2230 -0.0537 -0.6455 38578TIP3 H172308 3.066 7.855 13.279 0.4515 -0.6851 -2.2342 38578TIP3 H272309 3.159 7.808 13.388 -0.9704 1.2523 -0.0875 38579TIP3 OH272310 1.753 2.895 0.930 0.2383 -0.0439 0.4433 38579TIP3 H172311 1.713 2.873 1.014 -1.5679 -1.1595 -0.6459 38579TIP3 H272312 1.705 2.971 0.899 0.4302 -0.0544 0.1086 38580TIP3 OH272313 0.275 4.585 9.333 -0.2107 -0.1589 -0.8766 38580TIP3 H172314 0.199 4.544 9.375 0.6454 0.8336 1.8408 38580TIP3 H272315 0.346 4.522 9.344 0.4302 0.7784 0.8542 38581TIP3 OH272316 10.012 4.988 1.773 -0.1067 0.0425 0.7581 38581TIP3 H172317 10.070 4.928 1.728 1.0160 0.2519 1.8635 38581TIP3 H272318 9.924 4.951 1.762 0.2921 -0.5466 -0.5073 38582TIP3 OH272319 8.735 0.923 13.587 -0.6139 -0.2748 0.0307 38582TIP3 H172320 8.649 0.953 13.559 -1.2345 0.5239 2.5521 38582TIP3 H272321 8.722 0.831 13.610 0.0287 -1.1036 -2.5689 38583TIP3 OH272322 10.710 2.869 4.169 -0.1794 -0.1927 -0.2989 38583TIP3 H172323 10.798 2.839 4.189 -0.8748 -4.3821 -2.3504 38583TIP3 H272324 10.655 2.833 4.239 -0.5366 0.5132 -0.2047 38584TIP3 OH272325 1.094 4.703 13.032 -0.2718 0.4034 0.0155 38584TIP3 H172326 1.139 4.784 13.008 -0.2873 0.3836 -0.0797 38584TIP3 H272327 1.115 4.641 12.962 -0.1299 0.2771 0.1686 38585TIP3 OH272328 6.484 6.067 3.587 -0.1181 0.7743 -0.2326 38585TIP3 H172329 6.422 5.997 3.564 0.4472 -0.7878 2.5593 38585TIP3 H272330 6.569 6.035 3.557 -0.0479 0.9258 -0.1967 38586TIP3 OH272331 4.205 4.678 2.973 -0.3899 -0.0320 0.4054 38586TIP3 H172332 4.150 4.716 3.042 0.8652 0.4724 1.1645 38586TIP3 H272333 4.266 4.621 3.020 -0.4127 -0.7673 -0.4444 38587TIP3 OH272334 10.833 9.310 4.029 -0.3422 0.2579 -0.0468 38587TIP3 H172335 10.926 9.332 4.028 -0.4618 0.7839 -1.0921 38587TIP3 H272336 10.829 9.222 3.990 -0.2356 0.0152 0.4883 38588TIP3 OH272337 8.701 5.195 4.088 -0.4427 -0.2031 -0.3528 38588TIP3 H172338 8.688 5.120 4.145 -0.4834 -0.7116 -1.0208 38588TIP3 H272339 8.783 5.235 4.118 -1.7566 1.0832 1.7473 38589TIP3 OH272340 1.846 3.052 5.037 0.2608 -0.2340 0.0048 38589TIP3 H172341 1.923 3.000 5.016 -0.2149 -0.6811 -0.6752 38589TIP3 H272342 1.876 3.143 5.035 0.5357 -0.3388 -1.3484 38590TIP3 OH272343 7.804 1.021 2.235 -0.3795 0.5647 0.1245 38590TIP3 H172344 7.735 0.957 2.253 -0.7465 1.2301 1.2167 38590TIP3 H272345 7.801 1.033 2.140 0.8215 -2.2388 -0.3618 38591TIP3 OH272346 2.658 8.604 1.841 -0.1957 -0.5495 0.1165 38591TIP3 H172347 2.694 8.665 1.906 -0.2096 1.3062 -1.5316 38591TIP3 H272348 2.732 8.585 1.783 -0.4915 -1.1985 -0.0584 38592TIP3 OH272349 7.146 6.950 0.863 -0.0766 -0.1897 -0.5453 38592TIP3 H172350 7.110 6.864 0.884 0.6594 -0.1510 0.9627 38592TIP3 H272351 7.180 6.984 0.946 -2.6879 2.7160 -0.4583 38593TIP3 OH272352 0.660 3.424 11.213 -0.4287 -0.0898 -0.6124 38593TIP3 H172353 0.605 3.466 11.147 -1.2212 0.3867 0.3134 38593TIP3 H272354 0.605 3.422 11.292 0.5228 -0.5449 0.0631 38594TIP3 OH272355 7.557 11.354 3.651 0.3326 -0.5223 0.0403 38594TIP3 H172356 7.645 11.367 3.687 0.4477 0.9126 -0.6755 38594TIP3 H272357 7.517 11.288 3.707 0.4480 1.6142 2.8748 38595TIP3 OH272358 7.446 10.687 3.338 0.5000 0.1462 -0.0126 38595TIP3 H172359 7.520 10.732 3.297 -0.8453 -0.5580 -3.6035 38595TIP3 H272360 7.444 10.601 3.295 -2.2475 0.0701 0.1023 38596TIP3 OH272361 5.302 4.962 3.454 0.2149 -0.1034 -0.2017 38596TIP3 H172362 5.354 4.930 3.527 0.8720 0.9070 -0.2147 38596TIP3 H272363 5.319 4.901 3.382 1.0161 -0.0425 -0.0635 38597TIP3 OH272364 7.018 7.661 4.485 -0.3120 0.7121 -0.0674 38597TIP3 H172365 7.046 7.697 4.569 -1.2114 1.2998 -0.0111 38597TIP3 H272366 7.090 7.604 4.459 -0.5122 -0.4168 1.6673 38598TIP3 OH272367 1.618 8.151 1.742 0.1074 0.0634 -0.6898 38598TIP3 H172368 1.602 8.238 1.776 -0.8461 -0.4918 0.3340 38598TIP3 H272369 1.534 8.124 1.705 -0.3598 -1.3765 1.2578 38599TIP3 OH272370 3.618 3.112 12.310 0.6846 0.0350 -0.0158 38599TIP3 H172371 3.575 3.054 12.247 -0.7931 -0.6740 1.5822 38599TIP3 H272372 3.637 3.191 12.260 -0.6848 -0.3947 -1.2962 38600TIP3 OH272373 3.308 6.130 12.914 -0.2055 -0.6100 0.0499 38600TIP3 H172374 3.271 6.085 12.990 0.4136 -1.4835 -0.1532 38600TIP3 H272375 3.366 6.197 12.951 -0.3015 -0.6924 0.3512 38601TIP3 OH272376 0.597 8.297 2.409 -0.3621 0.1523 -0.5446 38601TIP3 H172377 0.616 8.223 2.351 -0.5496 0.5242 -1.0872 38601TIP3 H272378 0.652 8.368 2.378 1.7953 -0.4508 1.5870 38602TIP3 OH272379 11.641 1.352 3.954 -0.6279 -0.7062 -0.0046 38602TIP3 H172380 11.611 1.266 3.925 0.4861 -0.7631 -1.0936 38602TIP3 H272381 11.617 1.411 3.883 -0.9633 -0.2019 0.5256 38603TIP3 OH272382 0.231 8.106 4.415 -0.3724 -0.1438 0.0933 38603TIP3 H172383 0.296 8.038 4.396 1.2913 0.8621 1.8935 38603TIP3 H272384 0.200 8.133 4.328 0.6000 -1.5810 -0.7597 38604TIP3 OH272385 11.263 3.494 4.559 0.4379 0.2812 0.3894 38604TIP3 H172386 11.345 3.535 4.533 0.9417 0.0624 1.5596 38604TIP3 H272387 11.288 3.407 4.591 -0.2671 0.1521 0.6218 38605TIP3 OH272388 9.759 3.948 4.084 0.3386 -0.3190 1.1639 38605TIP3 H172389 9.743 3.927 4.176 -0.6127 -1.4936 0.7537 38605TIP3 H272390 9.685 3.910 4.037 1.5162 -0.9876 -0.2347 38606TIP3 OH272391 6.225 4.079 3.965 0.6291 -0.2573 -0.3952 38606TIP3 H172392 6.174 4.158 3.980 -0.1655 -0.3942 -2.0510 38606TIP3 H272393 6.168 4.008 3.993 1.5601 -0.2603 1.6224 38607TIP3 OH272394 11.442 5.715 1.044 -0.2467 -0.1388 0.1961 38607TIP3 H172395 11.474 5.692 1.132 -1.0916 -3.1992 -0.1503 38607TIP3 H272396 11.349 5.693 1.047 0.0587 -2.1601 -1.9079 38608TIP3 OH272397 5.802 9.723 11.981 0.1013 -0.3080 0.6452 38608TIP3 H172398 5.859 9.790 12.020 0.0970 0.0806 -0.0139 38608TIP3 H272399 5.714 9.759 11.989 0.3098 1.0326 -2.1373 38609TIP3 OH272400 4.490 8.757 2.068 0.1886 0.3061 0.6134 38609TIP3 H172401 4.497 8.687 2.003 0.6039 1.2127 -0.3403 38609TIP3 H272402 4.542 8.726 2.143 0.2060 -0.4827 0.2826 38610TIP3 OH272403 0.943 3.854 2.441 0.2029 0.3121 -0.3154 38610TIP3 H172404 0.916 3.928 2.386 1.0254 0.8842 0.0243 38610TIP3 H272405 0.989 3.895 2.515 -1.1862 -0.4172 1.0025 38611TIP3 OH272406 7.142 7.814 1.145 -0.0677 0.1645 -0.1416 38611TIP3 H172407 7.107 7.851 1.064 1.3619 0.2604 -0.7625 38611TIP3 H272408 7.099 7.862 1.215 -0.7992 0.5845 -0.8664 38612TIP3 OH272409 11.012 10.918 4.208 0.7900 -0.0718 0.6303 38612TIP3 H172410 10.989 10.962 4.126 -0.8471 -1.9890 -0.0268 38612TIP3 H272411 11.059 10.839 4.180 0.8936 -0.3530 1.5795 38613TIP3 OH272412 3.554 10.147 1.124 -0.3790 -0.2046 0.0726 38613TIP3 H172413 3.458 10.137 1.124 -0.5082 0.9148 -0.6346 38613TIP3 H272414 3.575 10.180 1.037 0.5917 0.1348 0.4257 38614TIP3 OH272415 4.879 5.495 2.100 0.6631 0.4972 -0.1269 38614TIP3 H172416 4.974 5.504 2.092 0.9132 -1.7431 -0.1838 38614TIP3 H272417 4.860 5.408 2.067 -1.4017 0.7879 0.1619 38615TIP3 OH272418 8.453 1.679 1.516 -0.0962 0.5753 0.7801 38615TIP3 H172419 8.537 1.711 1.549 -0.0137 1.0075 0.1619 38615TIP3 H272420 8.430 1.739 1.445 -0.6005 0.0618 0.4997 38616TIP3 OH272421 8.573 6.980 3.991 0.1401 -0.1779 0.8099 38616TIP3 H172422 8.574 6.892 3.952 2.0787 0.2297 -0.1969 38616TIP3 H272423 8.577 7.039 3.916 1.1606 0.7003 1.5374 38617TIP3 OH272424 2.779 3.828 11.099 -0.2692 0.5310 0.0446 38617TIP3 H172425 2.739 3.777 11.028 1.4962 0.9003 -1.2947 38617TIP3 H272426 2.719 3.901 11.113 -0.6483 0.4538 -1.0887 38618TIP3 OH272427 4.721 4.351 1.815 0.1615 0.1025 -0.0641 38618TIP3 H172428 4.697 4.348 1.722 -0.0160 0.6055 -0.0380 38618TIP3 H272429 4.760 4.266 1.832 -2.6190 -1.2426 0.1770 38619TIP3 OH272430 0.884 6.892 5.428 0.0811 -0.0738 0.6150 38619TIP3 H172431 0.797 6.851 5.422 -0.9350 1.6149 2.4201 38619TIP3 H272432 0.871 6.979 5.390 1.6662 -0.5831 -1.2699 38620TIP3 OH272433 8.786 8.317 3.101 0.0686 -0.0770 -0.4375 38620TIP3 H172434 8.814 8.409 3.098 -1.7658 0.5307 -0.0369 38620TIP3 H272435 8.785 8.296 3.195 -2.1477 0.3846 -0.3210 38621TIP3 OH272436 9.263 11.188 1.530 -0.1700 0.0578 -0.4910 38621TIP3 H172437 9.348 11.230 1.514 0.0627 -0.7766 -1.5820 38621TIP3 H272438 9.276 11.137 1.609 0.0590 0.6809 -0.1222 38622TIP3 OH272439 3.193 9.679 1.131 -0.2302 -0.4078 0.3348 38622TIP3 H172440 3.145 9.754 1.097 1.0943 0.1813 -0.3337 38622TIP3 H272441 3.129 9.631 1.183 -1.5934 0.1680 -0.7398 38623TIP3 OH272442 0.246 10.654 13.014 -0.5007 -0.2215 -0.2013 38623TIP3 H172443 0.329 10.697 12.992 -1.0686 0.2953 -1.3848 38623TIP3 H272444 0.247 10.650 13.110 0.9360 -0.3292 -0.1967 38624TIP3 OH272445 5.059 5.894 3.833 0.1847 0.0247 -0.2033 38624TIP3 H172446 5.040 5.905 3.926 -0.7836 -0.0711 -0.3778 38624TIP3 H272447 5.052 5.800 3.818 0.9254 -0.0251 -0.2558 38625TIP3 OH272448 8.899 2.382 0.994 -0.2050 -0.1066 -0.2035 38625TIP3 H172449 8.837 2.418 0.930 -1.5066 -1.9419 -0.0379 38625TIP3 H272450 8.957 2.326 0.942 -0.0294 -0.0755 -0.0432 38626TIP3 OH272451 4.965 3.633 3.746 0.4183 -0.5508 -0.4708 38626TIP3 H172452 4.934 3.723 3.736 -0.6742 -0.8334 0.1460 38626TIP3 H272453 5.039 3.639 3.807 -0.5828 -0.2116 0.7648 38627TIP3 OH272454 1.241 10.715 4.444 -0.0676 -0.2336 -0.1160 38627TIP3 H172455 1.262 10.770 4.368 1.0598 -1.3531 -0.6546 38627TIP3 H272456 1.211 10.632 4.406 0.6357 -0.8569 0.6441 38628TIP3 OH272457 3.784 5.267 4.350 0.0772 0.0573 0.5381 38628TIP3 H172458 3.807 5.359 4.342 0.4749 -0.0320 0.6187 38628TIP3 H272459 3.813 5.228 4.267 -0.6166 0.1093 0.2645 38629TIP3 OH272460 3.166 6.216 3.136 0.1723 -0.2457 -0.3982 38629TIP3 H172461 3.183 6.309 3.128 1.7724 -0.5801 -1.2835 38629TIP3 H272462 3.179 6.181 3.048 -2.5742 -1.0240 -0.6076 38630TIP3 OH272463 3.270 0.927 0.829 0.7148 0.1012 0.3893 38630TIP3 H172464 3.235 1.012 0.803 -0.5730 -0.2939 0.7897 38630TIP3 H272465 3.213 0.898 0.900 0.4399 -1.6101 -0.4798 38631TIP3 OH272466 11.349 7.592 2.576 0.1821 0.5678 0.0438 38631TIP3 H172467 11.308 7.626 2.656 1.6132 2.8641 -0.1064 38631TIP3 H272468 11.290 7.619 2.505 0.8700 2.0933 0.0104 38632TIP3 OH272469 3.837 6.814 1.523 0.1405 0.2950 0.3935 38632TIP3 H172470 3.814 6.731 1.481 -1.1328 -0.6056 2.6881 38632TIP3 H272471 3.808 6.881 1.461 1.2822 -0.9019 -1.5643 38633TIP3 OH272472 2.062 5.869 4.299 -0.0823 0.0752 -0.6171 38633TIP3 H172473 1.973 5.840 4.316 0.1717 0.8497 2.7760 38633TIP3 H272474 2.113 5.788 4.292 -0.5787 -0.3779 0.7395 38634TIP3 OH272475 3.200 5.602 0.420 -0.1637 -0.5096 -0.6880 38634TIP3 H172476 3.187 5.563 0.333 2.2518 -1.4844 -0.6718 38634TIP3 H272477 3.196 5.529 0.481 1.6665 -0.3893 -0.3686 38635TIP3 OH272478 8.284 4.085 11.948 -0.4070 0.3191 -0.1623 38635TIP3 H172479 8.253 4.072 11.859 1.1332 -0.1121 -0.6631 38635TIP3 H272480 8.372 4.120 11.938 0.6553 -1.7644 1.1483 38636TIP3 OH272481 10.425 3.004 1.781 -0.1345 -0.7712 -0.2942 38636TIP3 H172482 10.345 3.042 1.743 -0.7523 -0.7306 0.9709 38636TIP3 H272483 10.450 3.067 1.849 -0.7577 -2.2185 1.3474 38637TIP3 OH272484 5.521 3.249 0.259 0.0472 -0.2618 -0.1339 38637TIP3 H172485 5.543 3.324 0.314 0.0109 -0.8227 0.6695 38637TIP3 H272486 5.443 3.212 0.300 -0.3120 -0.3651 -0.8985 38638TIP3 OH272487 4.688 2.629 13.560 0.1692 0.2552 0.0325 38638TIP3 H172488 4.745 2.634 13.637 1.3131 -1.3945 -0.6468 38638TIP3 H272489 4.658 2.538 13.558 0.3732 0.1910 -1.5917 38639TIP3 OH272490 6.998 10.885 0.755 -0.0489 0.9115 -0.3331 38639TIP3 H172491 6.968 10.820 0.692 -2.2922 1.5523 -0.0151 38639TIP3 H272492 6.941 10.960 0.741 1.2615 2.1248 0.5736 38640TIP3 OH272493 4.248 9.341 12.120 -0.5136 0.6326 -0.6735 38640TIP3 H172494 4.232 9.355 12.213 -1.2554 -1.1622 -0.4876 38640TIP3 H272495 4.335 9.377 12.104 0.5707 -0.9967 1.2080 38641TIP3 OH272496 11.409 0.408 2.946 0.1123 0.6370 0.0681 38641TIP3 H172497 11.431 0.475 3.010 -0.3149 1.0658 -0.2225 38641TIP3 H272498 11.467 0.425 2.872 -0.7564 1.4002 -0.4601 38642TIP3 OH272499 6.771 6.091 2.377 0.3261 -0.0373 0.7493 38642TIP3 H172500 6.721 6.027 2.327 0.0966 0.8174 -0.1537 38642TIP3 H272501 6.706 6.136 2.430 -0.4508 2.8337 -2.2821 38643TIP3 OH272502 7.553 8.423 1.646 -0.1995 0.3103 -0.0988 38643TIP3 H172503 7.549 8.329 1.628 0.4939 -0.0148 1.3486 38643TIP3 H272504 7.647 8.442 1.653 -0.3503 1.0146 0.0515 38644TIP3 OH272505 10.485 7.735 9.531 -0.7767 0.0874 0.5383 38644TIP3 H172506 10.490 7.648 9.491 -1.8183 0.4145 -0.3522 38644TIP3 H272507 10.567 7.744 9.579 1.0859 0.0738 -2.3769 38645TIP3 OH272508 8.702 4.525 11.137 -0.1640 0.3591 -0.2300 38645TIP3 H172509 8.660 4.531 11.052 -1.3958 -1.0924 0.2389 38645TIP3 H272510 8.710 4.616 11.166 -1.0190 0.7891 -1.2795 38646TIP3 OH272511 3.081 4.136 5.330 0.0302 -0.9399 0.1989 38646TIP3 H172512 3.115 4.193 5.262 -0.9702 1.0049 1.2546 38646TIP3 H272513 2.990 4.161 5.341 -0.1492 -1.9813 1.4728 38647TIP3 OH272514 9.094 4.677 3.954 0.2243 -0.1503 -0.4412 38647TIP3 H172515 9.063 4.589 3.976 -3.5572 0.8614 -1.0939 38647TIP3 H272516 9.075 4.730 4.031 1.0337 0.4512 -0.6365 38648TIP3 OH272517 3.201 4.802 5.304 0.1162 0.0766 0.1539 38648TIP3 H172518 3.117 4.836 5.274 0.1712 0.9038 0.8837 38648TIP3 H272519 3.246 4.878 5.341 1.1031 -0.3926 -0.0278 38649TIP3 OH272520 4.957 7.700 2.214 0.3061 0.2408 -0.1509 38649TIP3 H172521 4.911 7.740 2.140 -0.1794 0.8306 0.4479 38649TIP3 H272522 4.918 7.742 2.291 1.9199 0.8321 0.3844 38650TIP3 OH272523 6.913 1.364 4.160 -0.0895 0.2884 -0.3991 38650TIP3 H172524 6.892 1.415 4.238 0.0001 -0.6033 0.2306 38650TIP3 H272525 6.969 1.293 4.192 -0.7206 -0.5731 -1.1381 38651TIP3 OH272526 3.999 9.333 10.650 0.3901 -0.1990 -0.0004 38651TIP3 H172527 3.926 9.389 10.676 0.0207 -0.3555 -0.6697 38651TIP3 H272528 4.036 9.376 10.573 1.7516 0.5029 0.9965 38652TIP3 OH272529 7.603 9.313 1.116 0.2199 0.5360 0.2466 38652TIP3 H172530 7.540 9.276 1.178 0.2038 -0.4459 -0.3487 38652TIP3 H272531 7.663 9.363 1.172 -0.5317 0.7216 0.9156 38653TIP3 OH272532 4.152 4.742 12.587 -0.0844 0.4060 -0.0877 38653TIP3 H172533 4.173 4.799 12.513 0.8224 1.0971 0.6841 38653TIP3 H272534 4.236 4.706 12.615 -0.6944 -1.8671 -0.9560 38654TIP3 OH272535 4.125 8.716 0.571 -0.6931 0.1995 0.3942 38654TIP3 H172536 4.076 8.657 0.514 0.7264 -0.6938 0.0479 38654TIP3 H272537 4.209 8.673 0.583 -0.5250 0.9467 2.2178 38655TIP3 OH272538 6.147 10.528 0.878 -0.1231 -0.1974 0.3992 38655TIP3 H172539 6.158 10.453 0.937 -0.4952 0.6607 1.6104 38655TIP3 H272540 6.146 10.490 0.790 -0.3114 -1.6063 0.9854 38656TIP3 OH272541 11.052 3.889 2.330 -0.1347 0.1277 0.3019 38656TIP3 H172542 11.071 3.850 2.416 0.6218 1.9439 1.0099 38656TIP3 H272543 11.096 3.830 2.268 0.3435 -0.5552 1.2526 38657TIP3 OH272544 1.818 11.336 0.484 0.5686 -0.3373 0.2779 38657TIP3 H172545 1.768 11.258 0.460 0.4370 -0.4087 0.7828 38657TIP3 H272546 1.905 11.302 0.507 0.8923 -0.2039 -0.6888 38658TIP3 OH272547 10.841 9.182 3.126 0.3566 -0.4747 0.2319 38658TIP3 H172548 10.871 9.133 3.202 0.4783 1.4787 1.5301 38658TIP3 H272549 10.922 9.205 3.080 0.3041 -1.3720 -0.3323 38659TIP3 OH272550 6.535 6.828 1.096 0.0256 0.3813 0.0936 38659TIP3 H172551 6.489 6.745 1.112 -1.3839 1.2802 0.8690 38659TIP3 H272552 6.584 6.813 1.015 -0.1300 -1.2265 0.2661 38660TIP3 OH272553 11.481 3.892 11.710 -0.0702 -0.0982 0.0643 38660TIP3 H172554 11.411 3.834 11.740 -0.2082 -0.0764 -0.2141 38660TIP3 H272555 11.456 3.978 11.742 -0.9897 0.1939 -1.3714 38661TIP3 OH272556 4.574 7.837 3.861 -0.4349 0.1578 0.2301 38661TIP3 H172557 4.662 7.866 3.887 0.2105 -0.5291 -1.0596 38661TIP3 H272558 4.576 7.742 3.871 -1.4401 0.2287 1.2932 38662TIP3 OH272559 2.902 5.842 1.526 0.3550 0.4731 -0.3744 38662TIP3 H172560 2.944 5.757 1.538 0.4310 0.8294 2.5944 38662TIP3 H272561 2.956 5.903 1.576 0.5915 2.4495 -2.8351 38663TIP3 OH272562 11.026 7.056 1.189 -0.2405 0.0020 -0.3329 38663TIP3 H172563 10.999 7.140 1.151 -2.7220 -0.4900 0.1552 38663TIP3 H272564 11.121 7.063 1.199 -0.2651 2.3560 -1.2155 38664TIP3 OH272565 9.376 8.295 12.801 0.3632 0.3265 0.2797 38664TIP3 H172566 9.282 8.280 12.787 0.5836 -0.0846 -0.8683 38664TIP3 H272567 9.418 8.216 12.767 1.2523 1.4326 -1.3153 38665TIP3 OH272568 11.486 6.371 0.033 0.1980 0.2366 -0.3154 38665TIP3 H172569 11.450 6.411 -0.046 0.5752 -3.0193 -2.3238 38665TIP3 H272570 11.425 6.300 0.054 1.7605 -0.9585 0.3990 38666TIP3 OH272571 5.647 9.425 2.363 0.2647 -0.0861 0.2563 38666TIP3 H172572 5.685 9.431 2.450 -1.7556 -1.0863 1.2767 38666TIP3 H272573 5.629 9.516 2.338 2.4878 0.3412 0.0662 38667TIP3 OH272574 3.187 5.610 3.371 0.1383 0.3002 0.2734 38667TIP3 H172575 3.140 5.542 3.419 1.1142 -1.1922 -0.7986 38667TIP3 H272576 3.177 5.689 3.425 -0.2683 -0.8863 2.0111 38668TIP3 OH272577 3.089 6.549 4.483 -0.0504 -0.6270 -0.2423 38668TIP3 H172578 3.164 6.540 4.425 -1.6535 -0.0858 -2.5456 38668TIP3 H272579 3.098 6.637 4.521 -0.0070 -0.1621 -1.2941 38669TIP3 OH272580 4.035 3.062 10.852 -0.4008 0.0117 0.5415 38669TIP3 H172581 3.951 3.107 10.858 -0.6441 -0.1994 -1.0773 38669TIP3 H272582 4.099 3.132 10.838 -0.4455 0.0749 0.6495 38670TIP3 OH272583 5.822 9.820 3.760 -0.1468 -0.4482 -0.6306 38670TIP3 H172584 5.829 9.904 3.805 -0.7677 0.2591 -1.8165 38670TIP3 H272585 5.887 9.823 3.691 0.7672 -1.5120 0.1415 38671TIP3 OH272586 6.269 4.014 3.342 0.2770 -0.5383 0.2946 38671TIP3 H172587 6.235 3.938 3.294 1.3893 -0.3549 -0.8125 38671TIP3 H272588 6.222 4.089 3.307 -1.2838 -0.7273 1.8280 38672TIP3 OH272589 7.858 5.705 2.503 0.3155 -0.2265 0.1153 38672TIP3 H172590 7.895 5.625 2.466 -0.7238 -0.6371 -0.0754 38672TIP3 H272591 7.931 5.747 2.549 1.4419 -0.1342 -1.6554 38673TIP3 OH272592 10.044 7.535 3.255 0.1776 -0.3545 0.2581 38673TIP3 H172593 10.019 7.503 3.169 0.2873 0.9960 -0.2944 38673TIP3 H272594 9.963 7.532 3.307 0.0373 -0.8371 0.0162 38674TIP3 OH272595 10.517 9.105 4.516 -0.0837 0.2549 -0.0902 38674TIP3 H172596 10.606 9.134 4.539 1.5579 -3.4088 -1.1152 38674TIP3 H272597 10.490 9.050 4.590 -0.7376 -0.0882 -0.5764 38675TIP3 OH272598 11.390 0.486 4.531 -0.5084 0.2296 -0.3475 38675TIP3 H172599 11.469 0.537 4.547 1.1478 -1.9921 -0.8127 38675TIP3 H272600 11.347 0.478 4.616 -0.3902 1.6541 -0.1352 38676TIP3 OH272601 3.694 4.685 11.510 -0.4699 0.3084 0.0781 38676TIP3 H172602 3.737 4.736 11.441 2.1451 0.1134 1.4318 38676TIP3 H272603 3.722 4.726 11.591 -1.6121 -0.8487 1.1005 38677TIP3 OH272604 2.357 4.784 2.100 0.3279 -0.2483 -0.0085 38677TIP3 H172605 2.335 4.818 2.013 0.3024 -0.3808 -0.0552 38677TIP3 H272606 2.453 4.780 2.100 0.3151 -0.6741 -0.1996 38678TIP3 OH272607 8.496 10.845 3.645 0.0226 0.1134 0.1719 38678TIP3 H172608 8.578 10.838 3.694 -0.9626 -1.2567 1.7439 38678TIP3 H272609 8.469 10.754 3.631 0.3763 0.4095 -3.2788 38679TIP3 OH272610 4.631 9.108 11.669 0.1971 -0.2932 0.3913 38679TIP3 H172611 4.644 9.120 11.764 -2.3257 -0.1071 0.7721 38679TIP3 H272612 4.659 9.192 11.631 3.4901 -1.1519 0.6124 38680TIP3 OH272613 5.274 5.237 13.561 -0.1394 -0.0898 -0.2911 38680TIP3 H172614 5.272 5.303 13.492 1.0054 -1.1375 -1.3743 38680TIP3 H272615 5.347 5.262 13.616 0.4219 -0.5456 -0.8176 38681TIP3 OH272616 9.062 7.483 0.363 -0.2660 0.0389 0.1790 38681TIP3 H172617 9.035 7.565 0.404 0.1841 -0.1748 0.9134 38681TIP3 H272618 9.079 7.507 0.272 -1.0170 0.5715 0.1658 38682TIP3 OH272619 7.576 1.688 2.293 -0.0359 0.2995 -0.2195 38682TIP3 H172620 7.621 1.657 2.372 -2.9889 -0.6822 1.2021 38682TIP3 H272621 7.483 1.683 2.314 -0.9100 1.6822 -3.1913 38683TIP3 OH272622 11.434 4.944 4.236 0.6424 0.3514 0.1310 38683TIP3 H172623 11.477 4.990 4.308 -0.9183 0.6994 0.8693 38683TIP3 H272624 11.394 5.013 4.183 2.3281 0.1617 -1.5056 38684TIP3 OH272625 3.691 11.023 1.318 0.5660 0.7578 0.0897 38684TIP3 H172626 3.599 11.005 1.340 0.3567 -0.8147 -1.8392 38684TIP3 H272627 3.707 11.110 1.355 -1.2553 0.4965 1.6880 38685TIP3 OH272628 8.271 4.236 3.456 -0.0862 -0.0029 -0.4886 38685TIP3 H172629 8.295 4.161 3.402 -1.6138 1.2552 -3.1494 38685TIP3 H272630 8.183 4.215 3.488 -0.2937 0.4081 -0.7843 38686TIP3 OH272631 6.935 1.274 3.268 -0.1647 -0.0421 0.5236 38686TIP3 H172632 6.854 1.252 3.221 0.1027 0.6821 -0.2998 38686TIP3 H272633 6.918 1.249 3.359 -0.1042 -3.0393 -0.1993 38687TIP3 OH272634 4.089 4.473 1.488 -0.6067 -0.0180 0.0809 38687TIP3 H172635 4.146 4.489 1.563 2.3131 -0.3238 -1.9199 38687TIP3 H272636 4.012 4.429 1.525 0.7376 -0.2440 2.8467 38688TIP3 OH272637 11.390 2.136 4.706 0.0371 0.1937 -0.1129 38688TIP3 H172638 11.441 2.206 4.746 0.0344 0.3684 -0.4090 38688TIP3 H272639 11.369 2.076 4.778 -1.9674 1.6939 0.6322 38689TIP3 OH272640 0.864 3.476 13.382 -0.2608 0.0291 -0.4024 38689TIP3 H172641 0.905 3.390 13.378 -1.5519 -0.5986 -0.4788 38689TIP3 H272642 0.926 3.535 13.339 1.8016 -0.3804 1.7979 38690TIP3 OH272643 0.274 7.067 3.443 -0.4142 -0.7306 0.1549 38690TIP3 H172644 0.271 7.111 3.528 -0.3439 -1.0722 0.3380 38690TIP3 H272645 0.364 7.035 3.435 -0.2276 -0.0808 -0.3729 38691TIP3 OH272646 7.243 3.808 2.190 0.0884 0.7125 -0.3490 38691TIP3 H172647 7.178 3.783 2.124 -0.4688 1.1579 0.0199 38691TIP3 H272648 7.286 3.886 2.153 -1.1526 1.7856 0.3761 38692TIP3 OH272649 8.406 2.132 2.397 -0.0805 -0.1132 -0.7717 38692TIP3 H172650 8.431 2.110 2.308 2.3492 -0.3462 -0.1081 38692TIP3 H272651 8.489 2.152 2.441 -1.2321 0.3445 1.3412 38693TIP3 OH272652 2.708 8.546 10.787 0.2577 0.3760 -0.3996 38693TIP3 H172653 2.782 8.487 10.803 -0.2605 -0.0940 0.3105 38693TIP3 H272654 2.717 8.571 10.695 -0.6334 -2.4053 -1.3353 38694TIP3 OH272655 6.552 8.996 1.516 0.4955 0.1849 -0.9574 38694TIP3 H172656 6.613 9.065 1.491 -0.8520 2.8717 2.3433 38694TIP3 H272657 6.582 8.966 1.602 -1.3586 -0.1846 -0.3723 38695TIP3 OH272658 11.530 7.263 0.826 0.2420 0.2041 0.7732 38695TIP3 H172659 11.539 7.359 0.827 -0.8205 0.3246 2.3318 38695TIP3 H272660 11.451 7.247 0.774 0.6600 0.1438 0.1549 38696TIP3 OH272661 3.869 7.694 1.987 -0.4467 0.1631 -0.1829 38696TIP3 H172662 3.827 7.739 2.060 -1.0581 1.3399 -1.2116 38696TIP3 H272663 3.803 7.696 1.917 0.4063 -0.2105 -1.0175 38697TIP3 OH272664 10.393 4.552 1.889 0.9102 0.3445 -0.2891 38697TIP3 H172665 10.475 4.548 1.938 0.5567 1.4089 0.4105 38697TIP3 H272666 10.350 4.631 1.920 1.1194 1.6447 -3.0303 38698TIP3 OH272667 5.875 7.679 0.238 0.1976 0.9678 -0.2428 38698TIP3 H172668 5.969 7.660 0.240 0.3612 1.5228 -1.3388 38698TIP3 H272669 5.859 7.733 0.315 0.6577 0.3430 0.2924 38699TIP3 OH272670 1.249 0.348 2.864 0.1493 -0.1238 0.3729 38699TIP3 H172671 1.170 0.342 2.919 -0.4973 -0.0483 -0.5162 38699TIP3 H272672 1.308 0.404 2.913 -0.3489 -0.1968 1.0717 38700TIP3 OH272673 5.696 3.866 0.081 0.1979 -0.1773 -0.3857 38700TIP3 H172674 5.684 3.858 0.175 -0.7634 0.0768 -0.4747 38700TIP3 H272675 5.764 3.802 0.060 0.9290 0.2689 0.5694 38701TIP3 OH272676 10.718 0.731 4.267 -0.3041 -0.1430 -0.0853 38701TIP3 H172677 10.691 0.812 4.310 0.7998 -0.2206 0.8077 38701TIP3 H272678 10.813 0.738 4.260 -0.3337 -0.7430 -1.3151 38702TIP3 OH272679 5.526 10.381 0.384 -0.0390 -0.0727 0.1180 38702TIP3 H172680 5.450 10.330 0.353 -0.1497 0.9571 -1.4188 38702TIP3 H272681 5.601 10.323 0.370 -0.3416 -0.4090 -0.1407 38703TIP3 OH272682 3.978 7.813 2.721 0.1001 -0.1356 0.1974 38703TIP3 H172683 4.010 7.782 2.806 -1.7691 -0.9697 0.6495 38703TIP3 H272684 3.906 7.872 2.743 -0.3567 -0.2994 -0.8009 38704TIP3 OH272685 3.218 0.133 2.031 0.2024 -0.4180 0.2184 38704TIP3 H172686 3.223 0.220 2.072 1.9353 -0.2599 -0.2765 38704TIP3 H272687 3.206 0.151 1.938 3.2475 -0.5594 -0.3070 38705TIP3 OH272688 7.487 5.092 13.030 0.0596 0.0739 0.2129 38705TIP3 H172689 7.482 5.148 13.107 -0.0315 0.4609 -0.0753 38705TIP3 H272690 7.432 5.135 12.965 -0.7803 -0.8189 0.2869 38706TIP3 OH272691 8.409 7.711 3.040 0.4111 -0.1946 -0.6186 38706TIP3 H172692 8.456 7.791 3.065 -0.2637 -0.2957 1.0993 38706TIP3 H272693 8.379 7.674 3.122 0.3418 -2.0195 -1.4223 38707TIP3 OH272694 5.120 6.885 4.841 0.5536 -0.5161 0.2332 38707TIP3 H172695 5.114 6.841 4.756 1.5653 0.6786 -0.4975 38707TIP3 H272696 5.212 6.876 4.867 0.9318 1.5236 -0.1909 38708TIP3 OH272697 10.320 9.111 1.664 -0.4644 0.4158 0.4549 38708TIP3 H172698 10.360 9.197 1.681 0.0806 0.4491 -0.8491 38708TIP3 H272699 10.394 9.052 1.651 -0.6837 0.7132 -3.1808 38709TIP3 OH272700 9.728 9.820 3.882 0.1391 0.3554 1.2382 38709TIP3 H172701 9.680 9.901 3.865 0.1872 0.3599 1.1166 38709TIP3 H272702 9.714 9.767 3.803 -1.6319 -0.6315 2.1566 38710TIP3 OH272703 1.491 6.832 1.147 -0.0023 0.3634 0.4904 38710TIP3 H172704 1.477 6.741 1.171 -0.1670 0.4438 0.7082 38710TIP3 H272705 1.487 6.834 1.052 -2.2725 0.5129 0.5381 38711TIP3 OH272706 10.157 3.589 1.356 0.3356 0.7394 -0.4373 38711TIP3 H172707 10.077 3.594 1.304 0.4356 0.3346 -0.6318 38711TIP3 H272708 10.133 3.626 1.441 -0.6561 -1.3497 0.2471 38712TIP3 OH272709 1.453 4.640 10.937 0.9417 -0.0601 0.1926 38712TIP3 H172710 1.450 4.545 10.945 -2.7679 0.0512 2.2522 38712TIP3 H272711 1.396 4.660 10.863 0.8815 0.5773 0.4030 38713TIP3 OH272712 1.826 8.985 3.159 -0.0859 0.3412 -0.0051 38713TIP3 H172713 1.868 8.969 3.075 -0.0754 2.4781 -0.4634 38713TIP3 H272714 1.837 8.903 3.207 1.6902 -0.2725 -1.3324 38714TIP3 OH272715 1.713 8.273 12.955 0.0345 -0.5354 -0.0020 38714TIP3 H172716 1.629 8.258 12.913 0.3929 -0.8929 -0.6143 38714TIP3 H272717 1.765 8.319 12.889 -0.2940 1.4090 1.0458 38715TIP3 OH272718 8.907 10.372 3.774 0.4920 0.6223 0.1723 38715TIP3 H172719 8.833 10.316 3.797 1.3215 -0.0043 1.3998 38715TIP3 H272720 8.888 10.456 3.814 -0.7007 1.2424 -1.5781 38716TIP3 OH272721 3.733 1.556 4.485 0.5029 -0.4160 -0.5766 38716TIP3 H172722 3.791 1.515 4.549 -1.9603 -2.2353 0.6620 38716TIP3 H272723 3.781 1.552 4.402 3.8929 2.1877 1.0201 38717TIP3 OH272724 5.166 2.941 9.572 -0.0513 0.2387 0.1457 38717TIP3 H172725 5.187 2.989 9.652 0.0150 1.0186 -0.3315 38717TIP3 H272726 5.173 3.006 9.502 0.6946 -0.6108 -0.5987 38718TIP3 OH272727 1.353 4.477 12.426 -0.2249 -0.4460 0.3070 38718TIP3 H172728 1.274 4.431 12.456 -0.3703 -0.8101 -0.6214 38718TIP3 H272729 1.425 4.434 12.473 -0.4146 -1.2784 -0.1441 38719TIP3 OH272730 2.300 4.837 13.056 -1.1346 0.3343 0.3687 38719TIP3 H172731 2.240 4.831 13.130 0.5434 -1.1048 1.7109 38719TIP3 H272732 2.312 4.931 13.042 -1.6498 0.6409 1.8012 38720TIP3 OH272733 3.693 3.809 10.932 0.1210 -0.0769 -0.1829 38720TIP3 H172734 3.653 3.762 11.005 -1.0573 0.0620 -0.7212 38720TIP3 H272735 3.694 3.900 10.960 0.0933 -0.0863 -0.1511 38721TIP3 OH272736 7.559 6.013 9.162 0.3466 -0.1093 -0.1767 38721TIP3 H172737 7.561 6.034 9.069 -0.3238 0.0955 -0.1491 38721TIP3 H272738 7.538 5.919 9.165 -1.4504 0.2468 -0.2177 38722TIP3 OH272739 4.479 6.202 2.287 -0.3717 -0.4942 0.0203 38722TIP3 H172740 4.432 6.285 2.298 -0.4929 -0.7226 1.3977 38722TIP3 H272741 4.471 6.182 2.193 1.5434 2.1399 -0.8134 38723TIP3 OH272742 10.267 5.604 10.633 0.1878 -0.0742 -0.2228 38723TIP3 H172743 10.311 5.564 10.707 1.6102 1.2628 -0.3122 38723TIP3 H272744 10.186 5.553 10.623 -0.2875 0.0054 2.5219 38724TIP3 OH272745 9.599 1.197 2.052 0.4316 0.2812 0.9046 38724TIP3 H172746 9.662 1.223 1.985 0.8825 -1.2960 0.6577 38724TIP3 H272747 9.636 1.228 2.134 -0.4508 2.8188 0.4180 38725TIP3 OH272748 10.409 2.350 0.927 0.2214 0.1142 0.0184 38725TIP3 H172749 10.453 2.407 0.991 0.5588 -0.1593 0.0314 38725TIP3 H272750 10.430 2.390 0.842 0.9620 -0.3330 -0.0105 38726TIP3 OH272751 2.812 2.295 4.122 0.3814 -0.1684 0.3324 38726TIP3 H172752 2.716 2.294 4.113 0.4552 -0.6780 -0.6004 38726TIP3 H272753 2.844 2.289 4.032 1.3149 2.4185 0.4135 38727TIP3 OH272754 3.660 4.968 2.689 0.1607 0.1951 0.0789 38727TIP3 H172755 3.645 4.892 2.632 0.0692 -0.2698 0.7148 38727TIP3 H272756 3.649 5.043 2.631 -2.2047 -0.1814 -0.0859 38728TIP3 OH272757 10.158 9.684 2.680 -0.0226 -0.1426 0.5434 38728TIP3 H172758 10.114 9.601 2.663 -1.0963 0.6720 -0.8750 38728TIP3 H272759 10.096 9.733 2.735 -0.8030 0.8773 -1.1773 38729TIP3 OH272760 10.754 4.887 11.672 -0.4432 -0.2582 -0.7166 38729TIP3 H172761 10.714 4.932 11.597 1.9059 2.2247 -0.6211 38729TIP3 H272762 10.710 4.923 11.748 0.0502 0.3923 -0.7337 38730TIP3 OH272763 2.763 1.033 2.948 0.4809 0.3686 -0.0570 38730TIP3 H172764 2.683 1.006 2.902 0.2141 0.5212 0.3083 38730TIP3 H272765 2.829 0.970 2.922 -0.3238 -1.1754 1.4386 38731TIP3 OH272766 4.695 0.504 1.330 -0.3030 -0.0352 -0.4322 38731TIP3 H172767 4.652 0.508 1.416 -0.0109 2.2599 -0.3398 38731TIP3 H272768 4.778 0.549 1.342 0.6205 -1.3853 -1.4794 38732TIP3 OH272769 9.034 4.315 1.971 0.7288 -0.0862 -0.0145 38732TIP3 H172770 8.955 4.351 1.931 -0.2344 -1.7610 0.2613 38732TIP3 H272771 9.054 4.375 2.043 -0.8715 -0.1179 0.5096 38733TIP3 OH272772 0.574 4.851 4.032 -0.0010 -0.3482 -0.0506 38733TIP3 H172773 0.494 4.874 4.080 -0.6012 -1.6837 -0.3854 38733TIP3 H272774 0.632 4.813 4.099 -0.3625 -1.0788 -0.1505 38734TIP3 OH272775 11.309 7.454 10.832 -0.3447 0.4037 0.6708 38734TIP3 H172776 11.220 7.489 10.823 -0.9002 -0.2884 2.9854 38734TIP3 H272777 11.360 7.528 10.865 -0.3779 0.4074 0.7130 38735TIP3 OH272778 3.704 5.585 0.960 0.5685 0.5257 -0.0831 38735TIP3 H172779 3.728 5.567 1.051 -0.2772 -0.1657 0.0107 38735TIP3 H272780 3.688 5.499 0.922 0.9162 0.8137 -0.8913 38736TIP3 OH272781 2.353 2.277 1.847 -0.1012 -0.1086 -0.6301 38736TIP3 H172782 2.295 2.320 1.784 -0.6536 -0.3324 -0.2766 38736TIP3 H272783 2.439 2.316 1.830 -0.4681 0.6797 -0.7447 38737TIP3 OH272784 0.561 2.472 1.341 0.2915 0.2105 -0.7639 38737TIP3 H172785 0.541 2.565 1.334 1.9215 0.7772 1.0602 38737TIP3 H272786 0.627 2.457 1.273 0.0482 0.4041 -1.0443 38738TIP3 OH272787 4.466 4.390 11.427 0.4126 1.1030 -0.4010 38738TIP3 H172788 4.484 4.396 11.520 -0.2996 0.7444 -0.2351 38738TIP3 H272789 4.400 4.321 11.419 -0.8653 2.3363 -0.9745 38739TIP3 OH272790 4.007 4.702 4.277 -0.1986 0.2266 0.0495 38739TIP3 H172791 3.951 4.740 4.210 -1.1381 -0.6273 0.3408 38739TIP3 H272792 3.958 4.628 4.311 0.1538 0.7544 1.8313 38740TIP3 OH272793 7.573 5.488 13.559 0.4993 -0.0862 -0.3073 38740TIP3 H172794 7.593 5.437 13.638 1.1619 2.5134 1.3342 38740TIP3 H272795 7.633 5.562 13.562 -1.2788 1.5317 -1.8120 38741TIP3 OH272796 2.608 4.695 4.888 -0.0803 0.0566 0.4140 38741TIP3 H172797 2.654 4.615 4.862 -3.2161 -1.8191 0.1015 38741TIP3 H272798 2.518 4.682 4.857 -1.0207 3.2122 1.4458 38742TIP3 OH272799 0.953 3.593 1.843 -0.0019 -0.4405 -0.1619 38742TIP3 H172800 0.889 3.546 1.790 0.4663 -0.0003 -1.1282 38742TIP3 H272801 1.010 3.524 1.877 0.9378 -0.5722 -1.9209 38743TIP3 OH272802 6.094 3.997 0.210 -0.5883 0.1993 0.8821 38743TIP3 H172803 6.172 3.997 0.266 -0.4166 -0.4303 0.6538 38743TIP3 H272804 6.062 3.907 0.214 -1.8776 0.6783 1.7498 38744TIP3 OH272805 0.209 7.349 2.257 0.2887 0.2554 -0.4677 38744TIP3 H172806 0.205 7.402 2.178 1.1572 2.0052 0.6175 38744TIP3 H272807 0.180 7.407 2.327 1.5697 -0.5942 0.8258 38745TIP3 OH272808 9.103 5.441 2.858 0.0110 0.1602 0.3471 38745TIP3 H172809 9.055 5.490 2.925 1.0049 0.5855 0.7607 38745TIP3 H272810 9.086 5.349 2.879 -0.1128 0.2944 0.8599 38746TIP3 OH272811 7.326 11.177 2.227 -0.4236 0.1863 -0.4017 38746TIP3 H172812 7.421 11.173 2.215 -0.6141 -0.7162 -1.7849 38746TIP3 H272813 7.314 11.238 2.300 1.2706 -0.4608 0.4808 38747TIP3 OH272814 8.018 1.722 3.910 0.0085 -0.3084 0.0529 38747TIP3 H172815 7.938 1.756 3.869 1.3373 0.5699 -1.9812 38747TIP3 H272816 8.084 1.789 3.892 1.2147 -0.9969 1.7184 38748TIP3 OH272817 9.718 3.476 3.899 0.2208 0.2769 -0.2115 38748TIP3 H172818 9.706 3.382 3.884 -1.4754 0.5456 -0.8046 38748TIP3 H272819 9.812 3.487 3.907 0.4492 -1.5032 0.0645 38749TIP3 OH272820 6.001 8.551 4.365 0.0791 0.1351 0.1145 38749TIP3 H172821 6.095 8.568 4.370 0.1947 -0.0685 -0.9706 38749TIP3 H272822 5.966 8.580 4.449 1.2787 -0.9121 1.0020 38750TIP3 OH272823 6.140 7.071 4.095 -0.1732 -0.3064 -0.5330 38750TIP3 H172824 6.083 7.112 4.159 -0.1286 -1.4104 0.2339 38750TIP3 H272825 6.210 7.135 4.080 -0.5383 0.2286 0.0305 38751TIP3 OH272826 11.479 10.658 12.942 0.1573 -0.4698 -0.4874 38751TIP3 H172827 11.503 10.670 13.034 -1.9363 -2.0329 0.3504 38751TIP3 H272828 11.553 10.611 12.904 0.3028 -1.4272 0.8975 38752TIP3 OH272829 8.975 7.226 2.969 0.6308 -0.1008 -0.1082 38752TIP3 H172830 9.016 7.311 2.981 -0.6033 0.3111 1.8739 38752TIP3 H272831 9.047 7.163 2.974 1.1971 0.6302 2.4839 38753TIP3 OH272832 6.314 8.818 10.874 0.4468 -0.3100 -0.0690 38753TIP3 H172833 6.340 8.888 10.814 -0.8848 0.2520 -0.0119 38753TIP3 H272834 6.373 8.827 10.949 1.4132 -0.3458 -0.8023 38754TIP3 OH272835 1.731 7.363 3.643 -0.2865 0.0938 -0.5465 38754TIP3 H172836 1.688 7.298 3.588 1.0446 -0.2462 -1.2045 38754TIP3 H272837 1.788 7.313 3.701 -0.7343 0.5453 0.3163 38755TIP3 OH272838 7.768 2.542 5.049 -0.5142 0.0225 0.5978 38755TIP3 H172839 7.756 2.616 4.990 0.6235 -0.3720 -0.1522 38755TIP3 H272840 7.840 2.568 5.106 0.5547 -0.8572 -0.2982 38756TIP3 OH272841 2.287 6.172 3.502 -0.4131 -0.6956 -0.1567 38756TIP3 H172842 2.320 6.108 3.564 0.3891 -0.4248 -0.2875 38756TIP3 H272843 2.239 6.235 3.556 1.2044 0.1443 0.3652 38757TIP3 OH272844 6.425 3.540 2.183 -0.0230 0.1524 0.0614 38757TIP3 H172845 6.387 3.628 2.178 1.1004 0.7339 1.3144 38757TIP3 H272846 6.384 3.501 2.260 -0.6998 -0.5426 -0.6274 38758TIP3 OH272847 7.970 5.979 3.135 -0.1821 -0.8373 -0.0501 38758TIP3 H172848 7.918 5.969 3.055 -0.8983 -0.8114 0.4099 38758TIP3 H272849 7.940 5.909 3.192 -0.3220 -0.2938 0.5482 38759TIP3 OH272850 10.033 3.629 2.726 0.4978 0.4395 0.0848 38759TIP3 H172851 9.946 3.639 2.688 0.6745 1.8162 0.0018 38759TIP3 H272852 10.087 3.592 2.656 -0.4337 -2.3925 0.7270 38760TIP3 OH272853 6.965 2.487 2.847 0.5973 0.2558 -0.2249 38760TIP3 H172854 7.001 2.497 2.759 -1.8192 2.4641 -1.0653 38760TIP3 H272855 7.009 2.555 2.899 0.5106 0.3183 -0.2347 38761TIP3 OH272856 0.272 7.509 0.482 0.0727 0.0672 0.6214 38761TIP3 H172857 0.361 7.538 0.460 -0.1155 -1.0405 -2.0453 38761TIP3 H272858 0.281 7.468 0.568 1.9004 0.9644 0.9199 38762TIP3 OH272859 7.592 5.058 12.539 0.4050 -0.4902 -0.0887 38762TIP3 H172860 7.602 5.080 12.446 -0.1656 -0.0657 -0.0533 38762TIP3 H272861 7.641 5.125 12.585 -1.7319 1.0832 0.0423 38763TIP3 OH272862 3.937 3.012 2.810 -0.0983 0.9434 -0.1316 38763TIP3 H172863 4.001 3.083 2.818 -0.8086 1.6893 -0.8759 38763TIP3 H272864 3.987 2.937 2.780 0.5659 1.2939 0.0883 38764TIP3 OH272865 10.930 5.136 11.190 0.3743 0.0476 -0.2916 38764TIP3 H172866 10.960 5.224 11.214 -1.2648 0.6641 -0.3644 38764TIP3 H272867 10.970 5.118 11.105 -0.2720 1.2793 -0.8805 38765TIP3 OH272868 0.150 7.225 3.708 0.5720 -0.3064 0.3957 38765TIP3 H172869 0.068 7.176 3.704 0.9953 -0.9710 -1.1715 38765TIP3 H272870 0.124 7.316 3.692 0.0120 -0.3179 1.1829 38766TIP3 OH272871 4.297 5.555 4.831 0.2004 0.5372 0.1123 38766TIP3 H172872 4.253 5.639 4.823 -0.4674 0.1659 -0.1546 38766TIP3 H272873 4.293 5.534 4.924 -0.7508 0.2099 0.0051 38767TIP3 OH272874 3.030 1.765 8.840 0.6195 -0.3668 -0.0437 38767TIP3 H172875 3.084 1.841 8.820 -0.9321 0.6505 -0.5393 38767TIP3 H272876 3.024 1.717 8.757 1.1610 -0.7641 0.1388 38768TIP3 OH272877 4.741 10.459 0.653 1.1044 0.0011 0.3209 38768TIP3 H172878 4.733 10.447 0.559 2.0432 0.0607 0.2264 38768TIP3 H272879 4.651 10.475 0.683 0.8878 0.6998 -0.6604 38769TIP3 OH272880 3.016 0.294 1.374 -0.1402 0.6082 -0.0474 38769TIP3 H172881 2.972 0.362 1.425 -1.2172 -0.3957 0.3943 38769TIP3 H272882 3.108 0.299 1.402 -0.4172 1.1378 0.7866 38770TIP3 OH272883 1.481 8.050 12.029 0.5821 -0.3643 0.0504 38770TIP3 H172884 1.486 8.145 12.040 0.4216 -0.0049 -2.4578 38770TIP3 H272885 1.568 8.026 11.998 -0.0764 -0.6376 -1.6594 38771TIP3 OH272886 7.811 9.841 1.441 0.4103 -0.1482 -0.4529 38771TIP3 H172887 7.793 9.933 1.462 2.3433 0.1467 0.0911 38771TIP3 H272888 7.835 9.842 1.348 0.5375 -0.0804 -0.4199 38772TIP3 OH272889 1.026 9.861 10.591 -1.3958 0.9448 -1.0183 38772TIP3 H172890 1.037 9.837 10.499 0.6538 2.2388 -1.1521 38772TIP3 H272891 1.071 9.792 10.639 -2.3610 0.3357 -0.9589 38773TIP3 OH272892 11.104 8.267 0.406 0.1101 -0.2832 0.6796 38773TIP3 H172893 11.127 8.243 0.316 2.1185 1.5420 0.6367 38773TIP3 H272894 11.012 8.294 0.401 0.5722 1.1210 -1.1406 38774TIP3 OH272895 6.832 5.252 3.169 -0.0135 0.5100 -0.8692 38774TIP3 H172896 6.819 5.330 3.224 -3.4424 1.2921 -2.5417 38774TIP3 H272897 6.861 5.287 3.085 -2.7469 0.2343 -2.0187 38775TIP3 OH272898 7.387 10.405 9.531 -0.1417 -0.3841 -0.0630 38775TIP3 H172899 7.351 10.447 9.452 1.1362 0.1997 -0.3537 38775TIP3 H272900 7.377 10.470 9.600 1.2914 0.1983 -0.3812 38776TIP3 OH272901 1.814 -0.013 10.714 -0.4510 0.4782 -0.2381 38776TIP3 H172902 1.728 0.029 10.711 -0.4986 0.3307 -1.2450 38776TIP3 H272903 1.875 0.057 10.691 -0.1692 0.8775 1.6126 38777TIP3 OH272904 10.307 0.050 3.509 -0.2058 -0.0609 0.4805 38777TIP3 H172905 10.273 -0.009 3.442 0.7658 -0.6368 0.4784 38777TIP3 H272906 10.244 0.122 3.512 -1.1824 -0.8820 0.1806 38778TIP3 OH272907 10.617 3.842 3.765 -0.4293 -0.6738 0.5869 38778TIP3 H172908 10.674 3.880 3.832 0.3832 0.7240 -0.8301 38778TIP3 H272909 10.528 3.866 3.793 -0.0766 0.2958 0.9209 38779TIP3 OH272910 1.966 7.584 0.055 0.0734 -0.1385 -0.3383 38779TIP3 H172911 1.988 7.496 0.084 -1.5661 -0.4966 -0.1047 38779TIP3 H272912 1.986 7.641 0.129 1.8432 -0.1704 -0.7414 38780TIP3 OH272913 1.240 2.724 3.148 0.1132 -0.2256 0.6509 38780TIP3 H172914 1.278 2.709 3.235 0.1670 1.6603 1.0030 38780TIP3 H272915 1.150 2.752 3.166 0.2423 0.5527 0.1403 38781TIP3 OH272916 8.172 9.801 4.783 -0.4659 0.6547 -0.0928 38781TIP3 H172917 8.141 9.891 4.796 -3.4567 -0.0496 -1.6397 38781TIP3 H272918 8.232 9.807 4.708 -0.6954 1.3310 -0.2324 38782TIP3 OH272919 8.766 8.500 13.185 -0.5899 -0.0438 0.3124 38782TIP3 H172920 8.814 8.555 13.123 -1.6427 0.9408 0.3411 38782TIP3 H272921 8.785 8.539 13.271 -0.1421 -0.6428 0.4902 38783TIP3 OH272922 2.562 1.374 5.398 0.1216 0.4223 0.2066 38783TIP3 H172923 2.649 1.362 5.361 -0.0877 1.7457 -0.7628 38783TIP3 H272924 2.540 1.288 5.434 1.2404 -0.3191 -0.7940 38784TIP3 OH272925 1.315 3.460 3.491 0.4412 0.3382 0.2229 38784TIP3 H172926 1.344 3.527 3.554 -2.3236 2.4439 -0.5266 38784TIP3 H272927 1.249 3.410 3.538 0.5135 -0.0498 -0.0876 38785TIP3 OH272928 10.300 10.767 4.362 -0.0986 -0.0888 0.0113 38785TIP3 H172929 10.240 10.802 4.296 -0.5914 -0.0200 0.4919 38785TIP3 H272930 10.313 10.676 4.336 0.1388 0.0807 -0.4869 38786TIP3 OH272931 7.246 7.939 3.571 -0.7467 -0.0098 -0.0464 38786TIP3 H172932 7.227 8.027 3.536 1.8419 0.0027 -1.7459 38786TIP3 H272933 7.308 7.955 3.642 -0.0148 -0.4630 -0.5789 38787TIP3 OH272934 3.389 3.899 3.370 -0.1103 -0.6539 0.1593 38787TIP3 H172935 3.476 3.915 3.332 -0.4163 0.7660 -0.0011 38787TIP3 H272936 3.406 3.841 3.444 0.8373 -1.2710 -0.5162 38788TIP3 OH272937 3.894 4.645 0.666 0.2568 0.1260 0.2846 38788TIP3 H172938 3.874 4.730 0.627 2.8483 0.7017 -0.0009 38788TIP3 H272939 3.953 4.665 0.739 0.2500 -1.3670 0.7419 38789TIP3 OH272940 10.231 0.472 3.610 -0.5926 -0.6805 -0.0522 38789TIP3 H172941 10.195 0.452 3.696 1.5052 1.4297 1.4296 38789TIP3 H272942 10.213 0.565 3.597 2.3031 -0.0555 -0.1736 38790TIP3 OH272943 9.371 6.784 0.578 -0.2836 -0.0490 0.1042 38790TIP3 H172944 9.425 6.829 0.643 0.1239 -0.9484 0.4102 38790TIP3 H272945 9.370 6.843 0.503 -1.1937 1.2470 1.0936 38791TIP3 OH272946 8.983 3.563 1.861 -0.3886 0.6195 0.0119 38791TIP3 H172947 9.025 3.645 1.836 1.2613 -0.6735 -1.7700 38791TIP3 H272948 8.992 3.507 1.783 -2.1961 -0.9772 0.8793 38792TIP3 OH272949 3.475 1.814 3.753 0.2667 -0.5912 0.2620 38792TIP3 H172950 3.491 1.760 3.676 1.7517 -1.7260 1.3126 38792TIP3 H272951 3.400 1.772 3.796 -2.6210 1.8058 -2.0401 38793TIP3 OH272952 3.678 3.361 4.101 0.4277 -0.3160 -0.7626 38793TIP3 H172953 3.627 3.430 4.057 0.8862 -0.2714 -1.2337 38793TIP3 H272954 3.681 3.388 4.193 -1.5108 -0.9773 -0.4470 38794TIP3 OH272955 9.524 10.964 3.102 0.3599 -0.4035 0.2933 38794TIP3 H172956 9.601 11.008 3.066 -0.8596 0.3064 -1.6115 38794TIP3 H272957 9.548 10.945 3.193 1.9916 1.7110 0.4044 38795TIP3 OH272958 3.595 6.399 2.279 -0.8405 -0.1982 -0.2531 38795TIP3 H172959 3.658 6.402 2.352 -1.4921 -1.9893 0.4347 38795TIP3 H272960 3.551 6.484 2.282 1.9464 1.4405 -1.2015 38796TIP3 OH272961 9.133 2.746 10.983 0.5168 -0.4245 0.4471 38796TIP3 H172962 9.170 2.803 10.916 0.2614 -0.8962 -0.1028 38796TIP3 H272963 9.058 2.794 11.018 -0.0137 -0.6392 -0.3810 38797TIP3 OH272964 1.292 0.617 2.744 0.1511 -0.7627 -0.0967 38797TIP3 H172965 1.261 0.653 2.661 -0.2888 0.9305 0.7543 38797TIP3 H272966 1.304 0.524 2.727 -1.9181 -0.8522 -1.5036 38798TIP3 OH272967 2.657 2.781 2.010 0.0086 -0.1536 0.9103 38798TIP3 H172968 2.640 2.733 1.930 -0.2761 2.1085 -0.4779 38798TIP3 H272969 2.753 2.791 2.013 -0.0567 0.7041 0.2528 38799TIP3 OH272970 7.001 5.017 1.205 -0.9109 0.6692 -0.2228 38799TIP3 H172971 7.037 4.932 1.231 -2.2922 0.1764 0.1603 38799TIP3 H272972 7.078 5.071 1.188 0.0124 -0.1884 1.0278 38800TIP3 OH272973 2.089 5.362 0.132 0.2442 0.2769 -0.3362 38800TIP3 H172974 2.011 5.306 0.122 0.5259 -0.0105 -1.0068 38800TIP3 H272975 2.071 5.438 0.077 -0.4057 1.1685 1.0585 38801TIP3 OH272976 6.222 0.591 3.149 0.1144 -0.1503 0.1222 38801TIP3 H172977 6.273 0.535 3.208 2.3397 1.5835 -0.0243 38801TIP3 H272978 6.134 0.593 3.188 0.4967 -2.0467 1.2353 38802TIP3 OH272979 6.939 3.897 10.564 -0.1711 0.0462 0.0731 38802TIP3 H172980 7.030 3.870 10.548 0.4730 1.3298 1.3613 38802TIP3 H272981 6.945 3.989 10.589 -1.8615 0.2072 0.0125 38803TIP3 OH272982 1.009 4.321 5.021 0.0299 -0.1107 -0.6304 38803TIP3 H172983 0.962 4.262 5.080 -0.5750 0.4784 -0.5083 38803TIP3 H272984 1.065 4.373 5.078 -0.8162 0.7034 -0.5092 38804TIP3 OH272985 2.859 5.591 5.144 0.3640 0.5524 0.0237 38804TIP3 H172986 2.832 5.533 5.073 3.7903 -1.9543 0.4996 38804TIP3 H272987 2.950 5.613 5.123 0.3107 2.8643 1.7905 38805TIP3 OH272988 11.347 1.549 2.098 -0.2499 -0.0644 -0.5516 38805TIP3 H172989 11.284 1.477 2.097 1.5394 -1.7498 0.6552 38805TIP3 H272990 11.315 1.608 2.167 -0.1932 -1.2658 0.5529 38806TIP3 OH272991 5.235 7.528 5.183 0.4982 0.7730 -0.0654 38806TIP3 H172992 5.330 7.539 5.176 0.6528 -0.2394 0.3822 38806TIP3 H272993 5.219 7.436 5.163 -0.1230 0.3188 2.1927 38807TIP3 OH272994 9.546 4.298 3.702 -0.0140 -0.6877 0.1718 38807TIP3 H172995 9.510 4.210 3.708 -1.2333 -0.1969 0.2606 38807TIP3 H272996 9.639 4.284 3.683 -0.2219 -1.9803 -0.0118 38808TIP3 OH272997 6.735 0.889 2.969 -0.5601 -0.0991 0.5677 38808TIP3 H172998 6.807 0.877 2.908 0.4544 0.6323 1.5676 38808TIP3 H272999 6.669 0.938 2.920 -0.6361 -1.2583 -0.5290 38809TIP3 OH273000 2.725 8.458 3.215 -0.3751 -0.0911 -0.5499 38809TIP3 H173001 2.726 8.462 3.311 -0.6981 -0.3982 -0.5311 38809TIP3 H273002 2.682 8.540 3.188 1.0138 0.6947 -0.4946 38810TIP3 OH273003 7.025 9.367 2.810 -0.2739 0.1882 -0.2355 38810TIP3 H173004 7.100 9.355 2.868 -0.4615 1.3639 0.2792 38810TIP3 H273005 7.054 9.332 2.725 0.6245 0.0577 0.1184 38811TIP3 OH273006 0.609 2.267 2.606 -0.6593 -0.0591 -0.2587 38811TIP3 H173007 0.643 2.351 2.577 1.5500 0.1672 2.5489 38811TIP3 H273008 0.536 2.288 2.664 -0.7698 -0.1556 -0.3603 38812TIP3 OH273009 9.244 5.945 13.149 0.4153 -0.2443 -0.0811 38812TIP3 H173010 9.289 5.996 13.081 1.2287 -1.8885 -0.8118 38812TIP3 H273011 9.260 5.854 13.126 0.5996 -0.8710 2.2510 38813TIP3 OH273012 9.029 9.015 9.439 0.5966 -0.5853 -0.2554 38813TIP3 H173013 9.109 8.962 9.437 0.0988 -1.3408 -0.5655 38813TIP3 H273014 8.961 8.957 9.406 -0.1273 -0.0109 0.1975 38814TIP3 OH273015 11.452 3.582 8.782 0.5769 0.0671 -0.4067 38814TIP3 H173016 11.401 3.661 8.802 0.9764 0.3375 -0.4458 38814TIP3 H273017 11.411 3.545 8.705 0.2414 0.1074 -0.2491 38815TIP3 OH273018 2.993 6.600 11.238 -0.4901 -0.1358 -0.2413 38815TIP3 H173019 3.057 6.572 11.303 0.6578 -1.2085 -1.7584 38815TIP3 H273020 2.935 6.524 11.229 -0.3419 -0.1864 -0.8082 38816TIP3 OH273021 9.388 6.674 2.476 -0.2365 0.1015 0.3185 38816TIP3 H173022 9.296 6.678 2.447 -0.3999 0.0695 0.8269 38816TIP3 H273023 9.384 6.633 2.562 0.2787 -0.0669 0.2627 38817TIP3 OH273024 5.703 2.790 13.098 -0.0151 0.1771 0.2797 38817TIP3 H173025 5.752 2.729 13.153 -0.5493 0.7065 1.3897 38817TIP3 H273026 5.748 2.874 13.110 -1.0991 0.6446 1.2271 38818TIP3 OH273027 10.891 7.105 13.294 -0.0403 -0.2677 -0.1649 38818TIP3 H173028 10.808 7.097 13.248 1.4318 -0.3341 -3.0145 38818TIP3 H273029 10.892 7.033 13.357 -1.0620 -1.8581 -1.9062 38819TIP3 OH273030 4.087 3.264 4.353 -0.3579 0.2333 -0.1671 38819TIP3 H173031 4.153 3.229 4.413 -1.0239 0.7437 0.8942 38819TIP3 H273032 4.137 3.309 4.285 0.3980 0.1732 0.3392 38820TIP3 OH273033 8.278 7.542 2.489 0.0112 0.0363 -0.0302 38820TIP3 H173034 8.321 7.593 2.558 -3.8077 0.8099 2.0813 38820TIP3 H273035 8.258 7.458 2.531 -2.0617 0.3878 -0.2100 38821TIP3 OH273036 1.940 9.407 2.516 0.3650 0.4615 0.3210 38821TIP3 H173037 2.019 9.368 2.479 0.3206 2.5764 -2.3104 38821TIP3 H273038 1.972 9.477 2.573 0.4339 1.3251 -0.7531 38822TIP3 OH273039 10.747 5.065 2.168 -0.3315 -0.3233 0.0649 38822TIP3 H173040 10.754 4.974 2.194 -0.7348 -0.1818 0.6905 38822TIP3 H273041 10.674 5.066 2.106 0.3328 -0.5860 -0.7357 38823TIP3 OH273042 1.484 1.973 2.335 0.4639 -0.2515 -0.0422 38823TIP3 H173043 1.509 2.046 2.391 -0.6384 -1.2063 1.7972 38823TIP3 H273044 1.503 2.003 2.246 1.8206 1.5146 0.7829 38824TIP3 OH273045 6.644 5.515 11.220 -0.1979 -0.1079 0.0160 38824TIP3 H173046 6.615 5.430 11.185 -0.9443 -0.6963 1.9055 38824TIP3 H273047 6.564 5.567 11.226 0.1325 0.4590 -0.3679 38825TIP3 OH273048 0.965 2.587 2.792 0.2430 -0.0576 0.7254 38825TIP3 H173049 1.052 2.612 2.762 0.6785 -0.0991 1.9101 38825TIP3 H273050 0.945 2.506 2.745 1.5905 -0.9984 1.7160 38826TIP3 OH273051 6.109 1.452 11.749 -0.2288 -0.6429 0.2017 38826TIP3 H173052 6.091 1.451 11.843 -0.6557 -0.6883 0.1220 38826TIP3 H273053 6.023 1.463 11.708 0.1160 1.2068 -0.1266 38827TIP3 OH273054 1.313 9.881 4.434 -0.6028 -0.0723 -0.2084 38827TIP3 H173055 1.337 9.973 4.443 1.4553 -0.6842 1.4550 38827TIP3 H273056 1.377 9.845 4.372 -0.4319 -0.6564 0.2843 38828TIP3 OH273057 7.492 4.565 4.415 -0.5328 -0.2413 0.7656 38828TIP3 H173058 7.450 4.480 4.409 0.5647 -0.7485 -0.1762 38828TIP3 H273059 7.472 4.596 4.503 -3.7180 0.0433 0.0439 38829TIP3 OH273060 2.821 2.911 1.291 0.6443 -0.3473 0.0299 38829TIP3 H173061 2.882 2.935 1.222 1.4006 -1.3187 0.3299 38829TIP3 H273062 2.825 2.815 1.294 -1.6738 -0.5165 -0.6321 38830TIP3 OH273063 3.613 7.666 3.830 0.6034 -0.8335 0.6827 38830TIP3 H173064 3.556 7.694 3.758 -1.9893 0.3839 2.9856 38830TIP3 H273065 3.630 7.574 3.813 -1.2077 -0.9646 -0.7129 38831TIP3 OH273066 6.476 4.017 1.769 0.3455 0.3354 0.0732 38831TIP3 H173067 6.561 3.985 1.797 -0.1003 -1.6866 -0.7264 38831TIP3 H273068 6.480 4.015 1.673 0.6364 3.8142 -0.1378 38832TIP3 OH273069 7.009 2.508 3.799 0.6147 0.5521 0.7712 38832TIP3 H173070 6.953 2.432 3.784 1.4909 -0.1908 1.1331 38832TIP3 H273071 7.014 2.516 3.894 0.3952 1.1739 0.7356 38833TIP3 OH273072 9.388 5.007 1.035 0.4540 -0.5252 -0.6694 38833TIP3 H173073 9.372 4.934 0.974 -0.3534 -1.6408 0.8227 38833TIP3 H273074 9.417 5.079 0.978 -0.4849 -1.4405 -2.3949 38834TIP3 OH273075 4.699 6.439 3.214 0.4030 -0.2733 0.2828 38834TIP3 H173076 4.668 6.348 3.214 0.8512 -0.4396 1.7180 38834TIP3 H273077 4.730 6.454 3.303 -0.8762 1.7061 0.4591 38835TIP3 OH273078 4.198 6.201 2.454 -0.4615 0.5904 -0.3159 38835TIP3 H173079 4.225 6.280 2.501 -0.8651 0.9259 -0.6304 38835TIP3 H273080 4.178 6.233 2.366 -0.9287 0.1870 -0.3560 38836TIP3 OH273081 9.366 6.092 3.125 0.4980 0.2196 -0.3137 38836TIP3 H173082 9.454 6.062 3.149 -0.0834 0.8808 3.1491 38836TIP3 H273083 9.327 6.018 3.080 2.3891 -0.5335 -0.8217 38837TIP3 OH273084 2.311 4.383 1.504 -0.7787 -0.1105 0.7222 38837TIP3 H173085 2.323 4.441 1.429 -0.8641 -1.9457 -0.7828 38837TIP3 H273086 2.342 4.435 1.579 0.2651 1.4297 -0.6842 38838TIP3 OH273087 9.088 5.990 0.962 0.4356 0.2309 0.6200 38838TIP3 H173088 9.114 6.010 0.872 -2.2338 -1.5591 -0.6864 38838TIP3 H273089 9.063 5.898 0.959 0.1195 0.1777 3.2047 38839TIP3 OH273090 0.822 8.578 2.570 0.4947 -0.2061 0.1936 38839TIP3 H173091 0.864 8.586 2.485 1.9979 -1.7751 0.7292 38839TIP3 H273092 0.729 8.568 2.551 0.8271 -0.6874 -1.2695 38840TIP3 OH273093 4.158 9.550 1.082 0.0545 0.0804 -0.9030 38840TIP3 H173094 4.205 9.558 0.999 -2.0376 0.2626 -2.1346 38840TIP3 H273095 4.097 9.624 1.082 -0.7075 -0.5275 0.3077 38841TIP3 OH273096 1.908 2.727 3.060 0.4747 0.1000 -0.3201 38841TIP3 H173097 1.876 2.769 2.980 -0.3811 1.1813 0.5692 38841TIP3 H273098 1.981 2.781 3.089 -0.5607 0.9539 0.7684 38842TIP3 OH273099 2.429 7.231 2.643 0.2621 0.4339 -0.2078 38842TIP3 H173100 2.433 7.265 2.554 -0.1529 1.1299 0.0366 38842TIP3 H273101 2.467 7.301 2.697 2.5091 -0.8138 -0.0519 38843TIP3 OH273102 0.554 0.579 3.966 -0.3233 -0.6952 1.2549 38843TIP3 H173103 0.484 0.612 3.911 -0.4018 1.3758 2.5070 38843TIP3 H273104 0.517 0.501 4.007 -1.2294 -0.6677 0.5248 38844TIP3 OH273105 7.007 3.041 1.331 0.3496 -0.3863 0.2782 38844TIP3 H173106 7.006 3.089 1.248 1.7809 -1.0642 -0.1560 38844TIP3 H273107 6.962 2.959 1.313 0.8256 -0.6133 0.1185 38845TIP3 OH273108 2.364 5.584 5.346 -0.2798 0.3055 0.5691 38845TIP3 H173109 2.320 5.548 5.268 -0.5206 1.4987 0.1370 38845TIP3 H273110 2.419 5.512 5.377 -0.2023 -0.2158 -0.6904 38846TIP3 OH273111 3.398 3.058 4.474 -0.3136 0.2112 0.3511 38846TIP3 H173112 3.472 3.119 4.474 -0.6796 0.6513 -0.3643 38846TIP3 H273113 3.394 3.025 4.385 -0.0693 -0.9407 0.7436 38847TIP3 OH273114 7.004 6.527 1.832 -0.7794 0.1658 0.5786 38847TIP3 H173115 7.005 6.602 1.891 -0.8577 -0.5033 1.4383 38847TIP3 H273116 6.960 6.458 1.881 0.2604 -0.7832 0.2143 38848TIP3 OH273117 2.417 9.086 2.392 -0.2137 -0.4434 0.2322 38848TIP3 H173118 2.348 9.100 2.457 -1.1122 0.6325 -0.9294 38848TIP3 H273119 2.374 9.096 2.308 1.2727 -0.1894 -0.5322 38849TIP3 OH273120 4.247 0.410 2.597 0.3123 -0.0100 -0.0094 38849TIP3 H173121 4.315 0.344 2.592 0.5207 0.2566 -0.8874 38849TIP3 H273122 4.263 0.456 2.680 0.7683 -0.3979 0.1165 38850TIP3 OH273123 3.840 6.103 4.810 -0.1597 -0.9725 0.6091 38850TIP3 H173124 3.792 6.132 4.733 0.5373 -1.5431 -0.0532 38850TIP3 H273125 3.843 6.180 4.867 -0.6946 -0.5571 0.0850 38851TIP3 OH273126 5.877 3.494 2.923 -0.3939 0.4659 0.5258 38851TIP3 H173127 5.831 3.550 2.985 -2.5985 1.1926 -1.6033 38851TIP3 H273128 5.810 3.435 2.889 0.8611 -0.3109 -0.7393 38852TIP3 OH273129 5.484 0.178 12.546 -0.1740 0.0871 -0.8006 38852TIP3 H173130 5.451 0.114 12.610 1.2247 -1.0352 -1.1376 38852TIP3 H273131 5.579 0.170 12.552 0.0270 1.8570 -1.1797 38853TIP3 OH273132 0.241 11.314 3.796 -0.1028 -0.1324 0.0619 38853TIP3 H173133 0.216 11.255 3.726 -1.0151 1.5572 -1.1234 38853TIP3 H273134 0.336 11.324 3.788 -0.1714 -0.1566 -0.7785 38854TIP3 OH273135 4.670 0.828 4.387 0.5087 0.3619 0.1382 38854TIP3 H173136 4.589 0.838 4.437 0.7679 0.5752 0.5146 38854TIP3 H273137 4.692 0.917 4.358 0.5690 0.2939 -0.0294 38855TIP3 OH273138 6.949 6.126 3.908 0.2927 -0.0123 0.2247 38855TIP3 H173139 6.965 6.089 3.821 -0.7183 0.3895 -0.1428 38855TIP3 H273140 6.860 6.161 3.903 -0.2801 -1.1366 1.8271 38856TIP3 OH273141 5.067 8.319 0.262 0.1398 -0.1570 -0.2767 38856TIP3 H173142 4.980 8.340 0.228 0.5752 -1.5993 -2.4445 38856TIP3 H273143 5.073 8.224 0.256 1.8342 -0.0950 -0.0876 38857TIP3 OH273144 1.803 7.365 2.635 0.6463 -0.5099 -0.0782 38857TIP3 H173145 1.857 7.440 2.609 1.3392 -1.5858 -1.9090 38857TIP3 H273146 1.714 7.391 2.611 0.8020 -0.0436 -0.1771 38858TIP3 OH273147 2.357 4.528 0.096 -0.4204 0.1413 -0.1685 38858TIP3 H173148 2.274 4.488 0.071 -0.3702 -0.3951 0.4827 38858TIP3 H273149 2.398 4.465 0.156 0.1395 0.6990 0.0589 38859TIP3 OH273150 5.334 1.574 11.808 0.1182 0.9887 -0.3628 38859TIP3 H173151 5.417 1.540 11.775 0.4868 1.0816 0.4702 38859TIP3 H273152 5.322 1.657 11.762 -0.3010 0.2409 -1.6723 38860TIP3 OH273153 9.450 10.437 13.017 -0.4724 -0.3296 -0.0546 38860TIP3 H173154 9.528 10.446 13.071 -0.3241 -0.7070 -0.1971 38860TIP3 H273155 9.418 10.526 13.005 1.8483 0.2701 -2.8479 38861TIP3 OH273156 4.647 10.018 10.051 0.3586 -0.5609 0.5774 38861TIP3 H173157 4.568 9.996 10.001 0.0669 -0.3623 0.9481 38861TIP3 H273158 4.643 10.113 10.061 -0.7046 -0.7724 2.7974 38862TIP3 OH273159 5.677 7.040 4.642 0.0629 0.2771 0.1275 38862TIP3 H173160 5.737 7.014 4.712 -0.4042 -1.5722 -0.0972 38862TIP3 H273161 5.591 7.018 4.676 -0.0337 -3.4958 -2.0068 38863TIP3 OH273162 4.280 5.670 3.938 -0.9817 -0.0635 0.9002 38863TIP3 H173163 4.198 5.709 3.907 -0.9685 0.0318 0.9839 38863TIP3 H273164 4.344 5.692 3.870 -1.1951 -0.8202 0.4362 38864TIP3 OH273165 7.026 6.380 4.029 -0.3995 0.5516 -0.4717 38864TIP3 H173166 7.002 6.292 4.001 2.4378 -0.2959 -0.5414 38864TIP3 H273167 6.997 6.385 4.120 3.1052 -2.1800 1.0171 38865TIP3 OH273168 7.513 10.756 4.682 -0.2569 -0.2681 -0.4666 38865TIP3 H173169 7.512 10.771 4.588 2.1603 0.5974 -0.4371 38865TIP3 H273170 7.587 10.695 4.695 0.1359 0.4628 0.9390 38866TIP3 OH273171 7.076 3.779 1.670 -0.2385 -0.1108 0.4055 38866TIP3 H173172 7.158 3.826 1.684 -1.0946 1.5460 0.0978 38866TIP3 H273173 7.028 3.790 1.752 -1.5914 2.0254 -0.5901 38867TIP3 OH273174 10.878 2.688 11.587 0.8457 -0.3839 -0.3553 38867TIP3 H173175 10.878 2.781 11.565 -1.6292 -0.5148 -1.1828 38867TIP3 H273176 10.800 2.675 11.640 -0.5217 -2.4420 -2.6402 38868TIP3 OH273177 6.585 2.015 4.073 0.0437 0.4310 0.1589 38868TIP3 H173178 6.650 1.957 4.036 -1.9058 -1.2113 -0.9055 38868TIP3 H273179 6.542 1.963 4.142 0.6799 1.9294 1.7825 38869TIP3 OH273180 1.900 5.132 2.728 0.5089 0.0676 -0.8274 38869TIP3 H173181 1.966 5.109 2.795 -0.5100 -0.9203 -0.1272 38869TIP3 H273182 1.823 5.081 2.752 -0.8253 1.8363 -1.1204 38870TIP3 OH273183 9.274 2.676 1.562 -0.6099 -0.1797 0.3171 38870TIP3 H173184 9.253 2.766 1.590 -0.6763 -0.0820 -0.0446 38870TIP3 H273185 9.201 2.651 1.506 0.1749 0.1275 -0.8837 38871TIP3 OH273186 7.823 5.244 2.786 0.1640 0.0677 0.8129 38871TIP3 H173187 7.757 5.307 2.757 0.0103 -0.5976 -0.3107 38871TIP3 H273188 7.904 5.273 2.744 0.7925 1.3000 2.7433 38872TIP3 OH273189 1.202 8.699 3.855 0.8747 0.2435 0.1888 38872TIP3 H173190 1.241 8.784 3.876 1.6455 -0.5009 1.8965 38872TIP3 H273191 1.261 8.662 3.789 -0.1697 1.5278 -1.5553 38873TIP3 OH273192 8.819 4.953 3.284 0.1835 -0.0208 -0.0045 38873TIP3 H173193 8.858 5.013 3.222 0.5660 -1.0113 -0.7450 38873TIP3 H273194 8.885 4.943 3.353 0.6558 -0.5467 -0.5145 38874TIP3 OH273195 10.264 4.679 1.377 -0.0106 0.0685 0.2154 38874TIP3 H173196 10.341 4.718 1.418 0.8217 -1.1472 -0.1652 38874TIP3 H273197 10.297 4.632 1.301 -1.1178 -0.5221 0.0699 38875TIP3 OH273198 2.314 7.637 2.640 0.2692 0.0692 0.5306 38875TIP3 H173199 2.268 7.565 2.597 -0.0615 1.4514 -1.5868 38875TIP3 H273200 2.250 7.673 2.702 -0.8558 0.6985 -0.9304 38876TIP3 OH273201 2.827 2.673 0.384 -0.4927 0.0793 -0.1781 38876TIP3 H173202 2.812 2.611 0.456 0.7756 -1.5042 -1.2161 38876TIP3 H273203 2.922 2.676 0.374 -0.4663 2.6690 0.1727 38877TIP3 OH273204 7.995 3.505 3.218 -0.0737 0.0976 0.1504 38877TIP3 H173205 7.944 3.533 3.294 -0.1689 0.3805 -0.0155 38877TIP3 H273206 7.947 3.540 3.143 0.1432 0.0125 -0.0292 38878TIP3 OH273207 2.523 0.942 4.213 0.3535 -0.1002 0.1134 38878TIP3 H173208 2.571 0.884 4.154 -0.7708 -1.8212 0.8275 38878TIP3 H273209 2.591 0.981 4.268 1.4116 1.4212 -2.1310 38879TIP3 OH273210 3.483 1.767 4.776 0.3573 -0.0310 0.0510 38879TIP3 H173211 3.415 1.762 4.843 -0.5504 1.0929 -0.7658 38879TIP3 H273212 3.554 1.712 4.810 -1.4365 -2.3282 0.3325 38880TIP3 OH273213 1.933 11.223 1.683 -0.0558 0.2756 -0.3002 38880TIP3 H173214 1.867 11.183 1.740 -0.8951 -0.2415 -1.6129 38880TIP3 H273215 1.885 11.248 1.604 1.4041 -0.6039 -1.5126 38881TIP3 OH273216 5.756 6.641 0.236 0.2858 -0.4351 0.2796 38881TIP3 H173217 5.848 6.615 0.232 1.2217 2.0025 2.8911 38881TIP3 H273218 5.708 6.559 0.233 2.5167 -1.7963 -1.0382 38882TIP3 OH273219 4.170 6.970 0.423 0.2288 0.5418 -0.1913 38882TIP3 H173220 4.223 6.893 0.445 1.5841 1.5585 0.1709 38882TIP3 H273221 4.171 6.973 0.328 -2.5953 -1.7381 -0.4505 38883TIP3 OH273222 3.509 1.731 1.864 0.2698 0.4649 -0.4541 38883TIP3 H173223 3.531 1.692 1.779 1.0875 -0.7488 0.3026 38883TIP3 H273224 3.455 1.665 1.907 -0.2291 1.1241 -0.0398 38884TIP3 OH273225 2.593 4.798 0.611 0.4512 -0.4031 -0.3961 38884TIP3 H173226 2.648 4.726 0.579 -0.2911 -1.1883 0.0397 38884TIP3 H273227 2.591 4.786 0.706 -3.2330 -2.5653 -0.5479 38885TIP3 OH273228 2.284 2.133 4.036 -0.0957 -0.2076 0.3904 38885TIP3 H173229 2.263 2.075 4.109 -0.5091 -2.5147 -1.4640 38885TIP3 H273230 2.254 2.220 4.065 -0.2462 -1.0401 2.9150 38886TIP3 OH273231 11.135 1.947 4.561 -0.4644 0.2142 0.1717 38886TIP3 H173232 11.184 1.979 4.485 0.7775 -3.2438 -0.6824 38886TIP3 H273233 11.198 1.954 4.633 -0.4616 0.3837 0.1535 38887TIP3 OH273234 3.538 3.734 2.625 0.2694 0.1193 -0.2131 38887TIP3 H173235 3.505 3.695 2.544 -1.0183 -0.5264 0.5863 38887TIP3 H273236 3.630 3.753 2.606 0.1186 -0.4159 -1.6761 38888TIP3 OH273237 9.934 4.260 3.919 0.9234 0.5142 -0.6055 38888TIP3 H173238 10.010 4.217 3.881 0.7903 -0.3639 0.1003 38888TIP3 H273239 9.928 4.226 4.008 -0.8460 -0.1893 -0.9502 38889TIP3 OH273240 2.514 6.910 3.665 -0.0434 -0.2997 -0.3035 38889TIP3 H173241 2.571 6.835 3.680 0.6879 0.3601 0.2691 38889TIP3 H273242 2.452 6.880 3.598 0.4693 -1.2831 -0.3531 38890TIP3 OH273243 9.877 2.118 11.538 0.1026 0.3838 0.4404 38890TIP3 H173244 9.854 2.152 11.624 -2.3983 0.2640 -0.0947 38890TIP3 H273245 9.861 2.024 11.544 0.1289 0.3426 -0.0681 38891TIP3 OH273246 7.469 5.540 4.562 0.9736 0.4966 0.2640 38891TIP3 H173247 7.467 5.481 4.486 0.2351 -1.3243 1.6091 38891TIP3 H273248 7.377 5.560 4.578 1.1764 1.4467 0.2734 38892TIP3 OH273249 9.169 8.363 0.019 -0.5982 -0.1274 -0.1436 38892TIP3 H173250 9.094 8.419 0.038 1.1093 2.0095 0.7365 38892TIP3 H273251 9.204 8.339 0.105 -1.2658 -2.6622 -0.4834 38893TIP3 OH273252 5.725 11.237 12.767 -0.2819 -0.0500 0.1146 38893TIP3 H173253 5.632 11.215 12.779 -0.5723 0.8232 -0.4881 38893TIP3 H273254 5.764 11.222 12.853 -1.1953 0.6117 0.6650 38894TIP3 OH273255 10.101 0.267 0.883 0.0119 -0.6776 0.1238 38894TIP3 H173256 10.035 0.258 0.952 -0.2302 -0.8574 -0.1303 38894TIP3 H273257 10.053 0.306 0.809 0.6903 1.4017 0.7013 38895TIP3 OH273258 6.955 6.633 12.395 0.2686 -0.4764 -0.2905 38895TIP3 H173259 6.875 6.619 12.344 -0.6254 1.4376 0.4579 38895TIP3 H273260 6.930 6.617 12.486 0.6590 0.3119 -0.0273 38896TIP3 OH273261 4.669 5.597 0.089 -0.2008 -0.0793 -0.5755 38896TIP3 H173262 4.627 5.536 0.028 0.0772 0.1299 -0.9817 38896TIP3 H273263 4.760 5.599 0.061 0.4170 -1.5314 1.0906 38897TIP3 OH273264 4.166 4.044 4.758 -0.0357 -0.5387 0.2594 38897TIP3 H173265 4.237 4.101 4.727 1.3985 -1.4676 1.6590 38897TIP3 H273266 4.100 4.048 4.689 1.6212 -0.0775 -1.3872 38898TIP3 OH273267 8.873 7.728 4.098 0.1573 0.4149 0.3720 38898TIP3 H173268 8.940 7.664 4.073 -0.3346 -0.5131 1.3247 38898TIP3 H273269 8.815 7.733 4.021 1.5230 1.5575 -0.6277 38899TIP3 OH273270 4.534 2.652 4.609 0.0353 -0.5092 -0.8149 38899TIP3 H173271 4.442 2.673 4.628 0.4789 -1.1118 2.8874 38899TIP3 H273272 4.582 2.730 4.636 0.6852 -0.3021 -2.4667 38900TIP3 OH273273 6.808 4.769 13.199 -0.3470 0.0470 -0.5077 38900TIP3 H173274 6.827 4.862 13.185 0.3909 -0.1773 -1.0488 38900TIP3 H273275 6.860 4.745 13.276 -0.6436 0.1061 -0.2840 38901TIP3 OH273276 5.347 5.603 3.605 0.1301 -0.3620 -0.4473 38901TIP3 H173277 5.262 5.562 3.621 -0.5633 1.4967 0.9367 38901TIP3 H273278 5.332 5.662 3.531 0.0765 0.3039 0.0847 38902TIP3 OH273279 5.154 6.592 1.654 0.8724 0.0272 -0.9412 38902TIP3 H173280 5.205 6.646 1.714 0.4058 0.5731 -1.0267 38902TIP3 H273281 5.072 6.639 1.644 -0.5544 -1.8783 0.8677 38903TIP3 OH273282 7.104 7.937 4.948 -1.0039 -0.3034 -0.0742 38903TIP3 H173283 7.061 8.020 4.971 -0.6878 -0.3833 0.8417 38903TIP3 H273284 7.031 7.877 4.931 -1.2822 0.6300 -2.7110 38904TIP3 OH273285 4.679 6.650 0.631 -0.1956 -0.1636 0.2640 38904TIP3 H173286 4.604 6.591 0.622 -1.1391 0.5446 2.6419 38904TIP3 H273287 4.648 6.734 0.596 0.0399 -0.2568 -0.1760 38905TIP3 OH273288 6.350 1.309 1.268 -0.4905 0.4945 0.2813 38905TIP3 H173289 6.431 1.299 1.218 -1.1915 0.1784 -0.8263 38905TIP3 H273290 6.299 1.230 1.247 0.1075 -0.8760 3.3217 38906TIP3 OH273291 6.305 5.824 10.980 -0.5426 0.1046 0.0527 38906TIP3 H173292 6.259 5.903 10.948 -1.1959 -0.2833 0.0124 38906TIP3 H273293 6.236 5.757 10.985 0.3006 -0.9341 -1.5200 38907TIP3 OH273294 6.603 6.317 2.835 -0.1744 -0.0874 0.1716 38907TIP3 H173295 6.558 6.385 2.784 1.4954 2.5939 2.0163 38907TIP3 H273296 6.544 6.301 2.909 -0.1680 0.0523 0.2083 38908TIP3 OH273297 5.002 5.994 3.530 -0.2066 0.1462 -0.1519 38908TIP3 H173298 5.018 6.022 3.620 -1.4819 -0.4086 0.2803 38908TIP3 H273299 5.018 5.899 3.531 2.0358 0.4504 -1.0962 38909TIP3 OH273300 4.572 3.689 3.949 -0.2356 -0.6656 -0.0421 38909TIP3 H173301 4.648 3.648 3.988 0.9532 0.0990 -1.4574 38909TIP3 H273302 4.582 3.675 3.855 -2.4289 -1.4963 -0.2119 38910TIP3 OH273303 4.889 2.838 3.211 0.5281 -0.1529 -0.4329 38910TIP3 H173304 4.825 2.872 3.148 -0.1104 1.5671 1.0642 38910TIP3 H273305 4.912 2.752 3.177 -0.7875 0.1639 -2.2959 38911TIP3 OH273306 2.342 3.297 1.713 0.5925 0.3690 -0.4115 38911TIP3 H173307 2.417 3.275 1.769 1.8139 -0.2410 -2.1998 38911TIP3 H273308 2.362 3.384 1.680 -0.7154 1.2410 0.9794 38912TIP3 OH273309 7.261 3.865 3.007 -0.1717 -0.1233 -0.5186 38912TIP3 H173310 7.211 3.892 3.083 -0.1510 1.0372 -0.9051 38912TIP3 H273311 7.276 3.945 2.957 4.6171 0.2627 1.0266 38913TIP3 OH273312 9.971 5.017 2.795 0.4561 0.1028 0.2345 38913TIP3 H173313 10.060 5.016 2.762 0.3904 -2.3021 -0.0327 38913TIP3 H273314 9.943 4.926 2.793 -2.4477 0.8889 -0.8435 38914TIP3 OH273315 11.495 4.732 1.363 -0.1444 0.4713 0.0134 38914TIP3 H173316 11.482 4.735 1.268 0.5275 0.8756 -0.0774 38914TIP3 H273317 11.563 4.666 1.376 -0.5855 0.0601 0.2637 38915TIP3 OH273318 4.008 3.296 5.159 0.0656 -0.0329 0.1181 38915TIP3 H173319 3.951 3.252 5.097 0.2969 -0.2841 0.0788 38915TIP3 H273320 4.070 3.344 5.105 -0.4144 0.6476 0.1627 38916TIP3 OH273321 0.498 8.167 3.190 -0.1974 0.5811 -0.1872 38916TIP3 H173322 0.473 8.093 3.246 0.3609 1.5804 1.4356 38916TIP3 H273323 0.572 8.134 3.139 -0.2974 -0.1478 0.1281 38917TIP3 OH273324 0.975 5.164 4.575 -0.4731 0.2857 0.0568 38917TIP3 H173325 0.963 5.166 4.670 -1.8559 0.8985 -0.1157 38917TIP3 H273326 1.003 5.074 4.557 -0.3450 0.1163 1.0219 38918TIP3 OH273327 8.948 4.149 4.266 -0.2010 -0.2612 -0.6630 38918TIP3 H173328 9.004 4.149 4.343 0.5952 1.2198 -1.1859 38918TIP3 H273329 8.864 4.183 4.297 -0.0118 -0.0712 -0.3562 38919TIP3 OH273330 4.958 6.814 1.627 0.3084 0.0526 0.1306 38919TIP3 H173331 4.886 6.834 1.686 -0.1548 -0.7782 -0.1420 38919TIP3 H273332 4.917 6.801 1.542 0.5208 -2.2243 0.3144 38920TIP3 OH273333 6.306 1.819 0.957 -0.6043 0.3575 0.4491 38920TIP3 H173334 6.353 1.866 1.026 0.4433 -0.5003 0.3437 38920TIP3 H273335 6.359 1.832 0.878 -0.5875 -0.5500 0.3078 38921TIP3 OH273336 9.099 5.774 9.476 0.6801 0.4202 0.1871 38921TIP3 H173337 9.121 5.720 9.551 -0.6541 0.4943 0.6593 38921TIP3 H273338 9.132 5.861 9.498 0.8534 0.2995 0.4045 38922TIP3 OH273339 6.131 6.141 3.731 0.3070 0.2858 0.7846 38922TIP3 H173340 6.081 6.198 3.789 -2.3613 -1.5490 0.4736 38922TIP3 H273341 6.213 6.125 3.778 0.3817 2.8058 1.6902 38923TIP3 OH273342 1.609 2.513 2.026 0.0409 0.0552 -0.3589 38923TIP3 H173343 1.677 2.488 2.087 -2.9721 0.2636 3.4484 38923TIP3 H273344 1.607 2.442 1.962 1.4692 -1.7520 1.4702 38924TIP3 OH273345 4.614 3.509 4.809 0.1957 -0.0272 -0.1369 38924TIP3 H173346 4.518 3.504 4.803 0.1041 1.7024 -0.4988 38924TIP3 H273347 4.634 3.467 4.893 -1.0366 1.0298 0.7324 38925TIP3 OH273348 4.281 10.080 3.811 0.5740 -0.3504 -0.5356 38925TIP3 H173349 4.355 10.130 3.777 0.2709 1.4513 1.1894 38925TIP3 H273350 4.277 10.105 3.904 -1.7946 -0.8562 -0.4341 38926TIP3 OH273351 1.324 3.674 3.223 0.4600 -0.1728 0.4924 38926TIP3 H173352 1.264 3.674 3.148 1.3932 -1.1562 -0.2911 38926TIP3 H273353 1.340 3.581 3.240 2.2679 0.0697 0.2512 38927TIP3 OH273354 9.299 5.685 3.169 -0.0307 0.2235 -0.4229 38927TIP3 H173355 9.227 5.622 3.158 -0.9361 1.3815 -1.3822 38927TIP3 H273356 9.256 5.765 3.199 1.0206 0.5950 0.1285 38928TIP3 OH273357 5.096 4.515 0.818 -0.1590 -0.0585 -0.2934 38928TIP3 H173358 5.119 4.601 0.853 -0.7527 1.3020 -2.9679 38928TIP3 H273359 5.082 4.460 0.895 2.2452 1.6448 1.5101 38929TIP3 OH273360 11.130 1.748 1.326 -0.2907 -0.4155 -0.1912 38929TIP3 H173361 11.139 1.839 1.298 -0.2305 -0.5080 -0.4758 38929TIP3 H273362 11.218 1.712 1.318 0.5783 0.5076 3.5613 38930TIP3 OH273363 3.490 4.603 2.864 -0.1138 0.5950 0.1987 38930TIP3 H173364 3.505 4.680 2.919 -1.2856 0.9690 0.0283 38930TIP3 H273365 3.401 4.576 2.886 0.7910 -1.6564 1.3953 38931TIP3 OH273366 1.542 9.159 4.014 -0.8148 -0.1462 0.1485 38931TIP3 H173367 1.551 9.168 4.109 0.6733 -0.2940 0.0433 38931TIP3 H273368 1.502 9.241 3.986 1.2673 1.0853 0.6093 38932TIP3 OH273369 3.041 7.186 10.633 -0.3060 -0.6029 0.6912 38932TIP3 H173370 3.066 7.166 10.723 0.2854 0.7997 0.8653 38932TIP3 H273371 3.097 7.130 10.579 0.5763 -0.1967 1.1621 38933TIP3 OH273372 8.194 8.985 1.650 0.4884 0.7086 -0.2271 38933TIP3 H173373 8.104 9.003 1.680 -0.2982 -0.8296 -1.5126 38933TIP3 H273374 8.205 8.891 1.665 2.7628 1.2532 2.0480 38934TIP3 OH273375 11.578 10.261 2.860 -0.3212 0.3227 0.4766 38934TIP3 H173376 11.499 10.227 2.902 0.6338 -0.5947 1.6149 38934TIP3 H273377 11.628 10.183 2.835 -0.6160 0.8437 -1.9953 38935TIP3 OH273378 1.715 10.621 4.862 -0.2804 -0.3455 -0.7108 38935TIP3 H173379 1.725 10.547 4.921 -0.0833 -0.6842 -1.1652 38935TIP3 H273380 1.624 10.617 4.833 -0.8551 0.7814 0.8260 38936TIP3 OH273381 0.908 2.174 1.840 0.2271 -0.2476 0.2567 38936TIP3 H173382 0.834 2.114 1.837 -0.2724 0.4108 -1.6146 38936TIP3 H273383 0.981 2.120 1.873 -0.6709 -1.3310 0.5335 38937TIP3 OH273384 7.403 2.881 3.370 0.1258 0.5519 0.4123 38937TIP3 H173385 7.348 2.879 3.448 -1.2464 -1.4480 -0.5216 38937TIP3 H273386 7.440 2.793 3.365 -0.2424 0.4667 -1.4505 38938TIP3 OH273387 4.602 1.266 3.482 0.6946 -0.1897 -0.2520 38938TIP3 H173388 4.675 1.309 3.526 0.9009 -1.5597 0.7953 38938TIP3 H273389 4.633 1.250 3.393 1.1937 0.3820 -0.1812 38939TIP3 OH273390 1.077 6.668 2.084 0.0263 0.5172 -0.3028 38939TIP3 H173391 1.062 6.711 2.169 1.8564 -4.0080 2.7047 38939TIP3 H273392 1.008 6.601 2.079 2.5389 -2.3409 0.1414 38940TIP3 OH273393 9.390 10.356 0.575 0.5340 -0.1238 0.0495 38940TIP3 H173394 9.329 10.284 0.588 2.1312 -1.6058 -0.2747 38940TIP3 H273395 9.361 10.423 0.636 -0.4259 -1.4157 1.0680 38941TIP3 OH273396 6.852 5.013 0.147 0.3625 -0.1443 0.1085 38941TIP3 H173397 6.927 5.073 0.145 -0.0949 0.4335 -0.1927 38941TIP3 H273398 6.850 4.975 0.059 0.3636 -0.2406 0.1499 38942TIP3 OH273399 2.940 7.117 5.454 -0.1885 -0.2550 0.3320 38942TIP3 H173400 2.910 7.201 5.421 0.0753 -0.6789 -1.0615 38942TIP3 H273401 2.863 7.079 5.496 0.1981 1.5157 2.8943 38943TIP3 OH273402 4.577 10.907 1.844 0.0470 0.1988 -0.4840 38943TIP3 H173403 4.538 10.940 1.763 0.1345 0.6338 -0.3474 38943TIP3 H273404 4.530 10.825 1.861 0.5715 -0.3049 -1.4045 38944TIP3 OH273405 9.300 1.574 2.525 -0.3301 -0.6578 0.7901 38944TIP3 H173406 9.254 1.653 2.550 -0.2986 -0.7852 1.2733 38944TIP3 H273407 9.241 1.529 2.464 0.3878 0.5678 -0.8585 38945TIP3 OH273408 0.395 3.040 0.289 0.0620 0.6056 0.1879 38945TIP3 H173409 0.383 2.951 0.258 1.9922 0.9511 -1.7173 38945TIP3 H273410 0.408 3.031 0.384 3.1232 -1.4943 -0.3108 38946TIP3 OH273411 1.192 6.771 12.749 0.4714 0.2639 0.1322 38946TIP3 H173412 1.199 6.677 12.762 -1.4651 -0.0127 -0.5123 38946TIP3 H273413 1.162 6.805 12.834 1.8564 0.4367 0.5835 38947TIP3 OH273414 4.712 0.251 1.238 -0.4932 -0.2345 -0.5001 38947TIP3 H173415 4.784 0.249 1.175 0.6845 0.7302 0.7802 38947TIP3 H273416 4.722 0.334 1.284 -2.4852 -0.0277 -0.3218 38948TIP3 OH273417 5.863 2.633 0.702 0.1771 0.0857 -0.1082 38948TIP3 H173418 5.946 2.649 0.658 -0.2939 0.5041 -0.8697 38948TIP3 H273419 5.861 2.539 0.716 0.6790 0.0477 -0.2709 38949TIP3 OH273420 6.272 3.741 4.861 -0.1605 0.2953 0.6549 38949TIP3 H173421 6.198 3.716 4.918 0.3549 -0.4007 1.0256 38949TIP3 H273422 6.350 3.713 4.909 0.3837 1.4191 0.4659 38950TIP3 OH273423 1.211 9.083 2.616 0.0786 -0.5962 0.0941 38950TIP3 H173424 1.288 9.027 2.624 0.0829 -0.4908 0.9516 38950TIP3 H273425 1.216 9.142 2.692 -0.5409 -0.2056 -0.1525 38951TIP3 OH273426 4.519 5.492 3.541 0.1046 -0.0472 -0.2320 38951TIP3 H173427 4.501 5.443 3.461 0.6759 -2.0795 0.8252 38951TIP3 H273428 4.515 5.427 3.611 -1.8569 1.8955 1.6378 38952TIP3 OH273429 3.651 9.713 0.485 0.2873 -0.0416 0.6434 38952TIP3 H173430 3.623 9.733 0.396 -1.7144 -0.3324 1.1745 38952TIP3 H273431 3.686 9.796 0.518 -0.3385 0.4495 0.0996 38953TIP3 OH273432 9.210 7.236 1.441 -0.1788 0.2022 -0.6155 38953TIP3 H173433 9.265 7.157 1.440 -0.3336 -0.0387 2.0578 38953TIP3 H273434 9.125 7.205 1.472 -0.6226 1.2165 -0.7962 38954TIP3 OH273435 3.230 1.198 2.998 -0.0063 -0.2460 -0.4038 38954TIP3 H173436 3.152 1.198 3.054 1.5005 -1.3637 1.8673 38954TIP3 H273437 3.196 1.186 2.910 -2.3790 -1.7646 0.6089 38955TIP3 OH273438 4.716 3.652 0.071 -0.4797 -0.4187 -0.7399 38955TIP3 H173439 4.785 3.589 0.092 -0.5809 -0.0750 0.7029 38955TIP3 H273440 4.747 3.697 -0.008 0.1312 -1.4457 -1.0985 38956TIP3 OH273441 5.160 6.381 2.974 0.2019 0.3089 -1.0235 38956TIP3 H173442 5.176 6.286 2.974 0.4909 0.3341 0.4351 38956TIP3 H273443 5.096 6.394 3.044 0.7586 1.2732 -0.6828 38957TIP3 OH273444 5.998 1.147 2.890 0.2322 0.2404 0.3313 38957TIP3 H173445 6.055 1.204 2.941 0.2055 -0.0991 0.7424 38957TIP3 H273446 6.055 1.078 2.857 0.0519 -0.1567 0.8268 38958TIP3 OH273447 1.781 3.246 2.219 0.3337 0.6520 -0.1040 38958TIP3 H173448 1.868 3.217 2.244 -0.0062 -0.7597 -0.4546 38958TIP3 H273449 1.793 3.289 2.135 0.4738 -1.2358 -1.1092 38959TIP3 OH273450 3.893 0.830 1.198 -0.2458 0.2048 0.0527 38959TIP3 H173451 3.814 0.843 1.144 -0.3917 3.1285 0.7680 38959TIP3 H273452 3.964 0.866 1.144 0.6210 -2.1635 -0.4736 38960TIP3 OH273453 2.980 10.964 3.032 0.3482 0.2483 0.0431 38960TIP3 H173454 2.985 11.022 3.108 2.1529 -0.8877 0.8596 38960TIP3 H273455 2.994 11.021 2.957 1.3830 0.9947 0.7826 38961TIP3 OH273456 2.373 4.083 3.249 -0.4572 0.6567 0.3992 38961TIP3 H173457 2.415 4.034 3.179 -0.2791 0.8162 0.3956 38961TIP3 H273458 2.354 4.017 3.316 -1.1334 0.4034 -0.0276 38962TIP3 OH273459 3.989 9.169 2.392 -0.1589 0.7415 -0.1638 38962TIP3 H173460 3.986 9.170 2.296 0.1420 -0.9472 -0.2353 38962TIP3 H273461 3.999 9.076 2.414 -0.3519 1.0859 1.5159 38963TIP3 OH273462 3.964 4.121 2.701 0.4546 -0.4782 0.4062 38963TIP3 H173463 3.943 4.172 2.780 -1.0485 -1.3823 0.6294 38963TIP3 H273464 3.879 4.096 2.666 1.1330 -0.8222 -1.0439 38964TIP3 OH273465 9.771 6.330 3.945 -0.5365 0.1590 1.0744 38964TIP3 H173466 9.822 6.394 3.895 -1.4543 -1.0233 -1.5692 38964TIP3 H273467 9.685 6.370 3.954 -0.6870 -0.0786 0.7119 38965TIP3 OH273468 2.650 1.018 13.293 -0.4098 -0.1763 -0.9507 38965TIP3 H173469 2.574 1.049 13.342 2.2155 1.3730 2.6540 38965TIP3 H273470 2.662 0.928 13.324 0.9026 0.6079 1.0112 38966TIP3 OH273471 2.360 2.143 2.080 -0.6838 0.1248 0.1013 38966TIP3 H173472 2.337 2.179 1.995 0.7913 -0.7458 -0.7212 38966TIP3 H273473 2.450 2.172 2.095 -1.2954 1.2768 1.9645 38967TIP3 OH273474 5.864 7.634 13.534 0.3978 -0.2900 0.0070 38967TIP3 H173475 5.873 7.669 13.623 -0.7015 0.2232 -0.0648 38967TIP3 H273476 5.930 7.565 13.528 0.6767 -0.1320 1.1254 38968TIP3 OH273477 4.787 3.500 3.016 -0.5119 0.5039 -0.0662 38968TIP3 H173478 4.791 3.569 2.950 -2.9369 2.4285 1.6206 38968TIP3 H273479 4.760 3.422 2.967 -0.7201 1.4853 -1.5730 38969TIP3 OH273480 8.280 4.927 0.692 -0.0539 0.0610 0.1795 38969TIP3 H173481 8.248 5.017 0.691 2.2821 0.9664 -1.3916 38969TIP3 H273482 8.267 4.897 0.602 0.0313 -0.8523 0.4681 38970TIP3 OH273483 4.794 5.082 3.356 0.0368 0.3075 0.1941 38970TIP3 H173484 4.727 5.150 3.346 0.3476 0.4439 -1.1538 38970TIP3 H273485 4.873 5.120 3.318 0.7670 -0.0413 1.3142 38971TIP3 OH273486 3.330 3.447 4.912 -0.4171 0.2049 0.1339 38971TIP3 H173487 3.273 3.475 4.983 -1.5932 -1.0878 -0.2545 38971TIP3 H273488 3.377 3.371 4.947 -1.5748 -0.9283 -0.6674 38972TIP3 OH273489 5.005 4.659 4.675 0.6949 -0.0272 -0.3606 38972TIP3 H173490 4.983 4.575 4.715 1.1773 -0.2323 -0.5142 38972TIP3 H273491 5.053 4.706 4.743 -0.7903 0.7080 0.2269 38973TIP3 OH273492 4.582 2.066 12.652 -0.6463 -0.5372 0.7086 38973TIP3 H173493 4.513 2.012 12.614 -2.9298 0.5920 2.9400 38973TIP3 H273494 4.536 2.143 12.686 1.9498 1.0035 0.9809 38974TIP3 OH273495 4.758 6.766 1.424 0.8256 -0.1040 -0.2247 38974TIP3 H173496 4.683 6.758 1.483 0.8233 0.0176 -0.2103 38974TIP3 H273497 4.741 6.702 1.355 0.7795 -0.1777 -0.1457 38975TIP3 OH273498 0.447 6.393 1.856 0.0496 0.1041 -0.0708 38975TIP3 H173499 0.523 6.451 1.853 0.1571 0.0543 1.3626 38975TIP3 H273500 0.393 6.421 1.782 0.6067 1.3299 -0.0328 38976TIP3 OH273501 5.499 10.078 1.932 -0.0011 -0.8634 0.0568 38976TIP3 H173502 5.431 10.143 1.914 0.4555 -0.6977 -1.1551 38976TIP3 H273503 5.549 10.117 2.004 -1.6193 -1.3438 1.5307 38977TIP3 OH273504 3.435 7.614 4.257 0.0310 0.1796 0.2449 38977TIP3 H173505 3.480 7.530 4.262 -1.2663 -0.7345 -1.7240 38977TIP3 H273506 3.482 7.663 4.190 1.2971 1.4423 1.9636 38978TIP3 OH273507 11.184 1.867 3.765 -0.2969 -0.4178 0.0216 38978TIP3 H173508 11.137 1.892 3.685 -0.4850 1.8937 0.7767 38978TIP3 H273509 11.276 1.886 3.745 -0.0486 -1.8852 -0.3439 38979TIP3 OH273510 2.192 8.200 13.304 0.2233 -0.0004 -0.1250 38979TIP3 H173511 2.276 8.228 13.269 1.7171 -0.9487 2.4956 38979TIP3 H273512 2.171 8.120 13.255 1.8151 -0.8083 0.4321 38980TIP3 OH273513 7.094 5.021 1.851 -0.2091 -0.6021 0.5018 38980TIP3 H173514 7.133 5.088 1.906 -0.7046 0.7671 -0.7389 38980TIP3 H273515 7.038 4.970 1.910 1.3740 -0.9578 1.7657 38981TIP3 OH273516 0.663 5.555 1.895 -0.4361 0.5064 0.3446 38981TIP3 H173517 0.592 5.533 1.834 -0.8786 -1.3917 1.4482 38981TIP3 H273518 0.634 5.519 1.979 -0.2430 3.7753 1.9643 38982TIP3 OH273519 1.168 7.205 4.389 0.1691 0.2260 0.0531 38982TIP3 H173520 1.125 7.218 4.305 -0.9867 -0.5183 0.5117 38982TIP3 H273521 1.224 7.282 4.400 -1.3768 1.4453 -0.3676 38983TIP3 OH273522 7.452 6.635 4.525 0.3635 0.1553 -1.3894 38983TIP3 H173523 7.483 6.583 4.599 0.6340 3.2935 0.8651 38983TIP3 H273524 7.357 6.622 4.525 0.5967 -1.9697 -2.2931 38984TIP3 OH273525 10.974 5.288 3.160 0.0647 0.0026 -0.5670 38984TIP3 H173526 11.002 5.209 3.114 0.8715 0.1696 -0.3668 38984TIP3 H273527 11.012 5.360 3.109 0.6220 0.2032 0.1215 38985TIP3 OH273528 8.603 8.169 0.963 0.0545 0.5763 -0.2399 38985TIP3 H173529 8.595 8.082 1.003 -3.7732 0.8907 -0.0330 38985TIP3 H273530 8.555 8.162 0.881 0.2980 2.3318 -0.5654 38986TIP3 OH273531 0.070 7.683 0.950 -0.3050 0.2313 -0.6616 38986TIP3 H173532 0.072 7.633 0.869 -0.3239 0.9609 -1.1151 38986TIP3 H273533 -0.021 7.714 0.956 -1.2387 -2.4338 1.2675 38987TIP3 OH273534 4.343 1.233 0.328 0.4306 0.0919 -0.3547 38987TIP3 H173535 4.286 1.310 0.329 -0.6924 -0.6947 -0.9930 38987TIP3 H273536 4.328 1.193 0.243 1.6115 -0.3997 -0.3478 38988TIP3 OH273537 4.937 9.012 12.387 0.2188 0.1306 -0.1086 38988TIP3 H173538 4.994 8.982 12.317 -0.0934 -0.1267 -0.2575 38988TIP3 H273539 4.987 9.079 12.433 0.3019 0.5294 -0.7726 38989TIP3 OH273540 2.762 4.144 4.623 -0.5466 -0.4672 0.5944 38989TIP3 H173541 2.774 4.239 4.629 0.2860 -0.5498 0.2877 38989TIP3 H273542 2.814 4.108 4.695 -2.9452 -0.5723 2.3929 38990TIP3 OH273543 11.544 7.069 3.797 -0.2605 -0.6011 0.1261 38990TIP3 H173544 11.515 7.024 3.876 -1.0373 -0.3100 0.0231 38990TIP3 H273545 11.462 7.099 3.756 0.2428 0.9629 0.2333 38991TIP3 OH273546 2.885 2.393 1.701 -0.1849 0.0177 0.1894 38991TIP3 H173547 2.853 2.460 1.642 0.4210 -1.6435 -2.1630 38991TIP3 H273548 2.956 2.350 1.653 0.7945 -1.0112 2.4020 38992TIP3 OH273549 1.676 9.309 3.360 0.1640 -0.0417 -0.4155 38992TIP3 H173550 1.651 9.216 3.359 0.1742 -0.0544 0.3806 38992TIP3 H273551 1.727 9.320 3.279 3.2290 -1.6028 1.1244 38993TIP3 OH273552 5.507 5.552 2.800 0.0774 -0.2163 -0.4224 38993TIP3 H173553 5.536 5.614 2.867 -1.0843 -0.4120 0.2941 38993TIP3 H273554 5.445 5.601 2.747 -0.7150 -0.6927 0.0400 38994TIP3 OH273555 2.917 8.422 10.102 -0.0479 -0.0949 -0.2777 38994TIP3 H173556 2.902 8.488 10.170 0.4603 -0.3157 0.0559 38994TIP3 H273557 3.005 8.389 10.120 0.6308 0.7491 -1.8034 38995TIP3 OH273558 1.381 4.977 10.744 -0.2205 -0.7303 -0.6722 38995TIP3 H173559 1.337 4.902 10.784 1.2852 -1.4649 -0.3193 38995TIP3 H273560 1.323 5.003 10.673 -2.2527 -0.3082 1.0332 38996TIP3 OH273561 5.502 0.697 12.093 0.6074 0.2970 0.3872 38996TIP3 H173562 5.530 0.726 12.007 2.5946 -0.3778 0.7617 38996TIP3 H273563 5.440 0.626 12.075 1.0709 0.1044 -0.4996 38997TIP3 OH273564 1.219 8.387 5.007 0.2532 -0.1585 0.6084 38997TIP3 H173565 1.203 8.424 5.094 0.4722 -1.1897 1.1006 38997TIP3 H273566 1.203 8.460 4.946 0.1117 0.5751 1.5086 38998TIP3 OH273567 0.464 8.305 1.310 0.0739 0.5792 0.9761 38998TIP3 H173568 0.429 8.390 1.337 0.2976 0.5112 1.4800 38998TIP3 H273569 0.476 8.313 1.215 -1.0055 0.7113 0.8374 38999TIP3 OH273570 6.690 6.580 2.965 -0.4720 1.0794 0.4354 38999TIP3 H173571 6.736 6.560 3.046 -1.2472 0.8677 0.8364 38999TIP3 H273572 6.664 6.495 2.930 -0.0404 1.1621 -0.1025 39000TIP3 OH273573 2.007 10.516 12.842 -0.0664 0.9179 0.0258 39000TIP3 H173574 1.956 10.438 12.866 0.8007 0.5359 0.6630 39000TIP3 H273575 2.096 10.484 12.828 0.5107 1.9317 1.2060 39001TIP3 OH273576 0.776 6.159 1.426 0.4035 0.7292 0.4058 39001TIP3 H173577 0.749 6.212 1.351 -0.6548 -0.4819 -0.0940 39001TIP3 H273578 0.726 6.078 1.418 0.8051 0.2832 2.0358 39002TIP3 OH273579 6.670 3.361 2.474 -0.2089 0.5133 -0.0425 39002TIP3 H173580 6.598 3.302 2.499 0.8746 -0.4576 0.9263 39002TIP3 H273581 6.733 3.353 2.546 1.1615 0.8423 -1.1733 39003TIP3 OH273582 8.293 5.833 1.600 -0.7290 0.0409 0.1711 39003TIP3 H173583 8.318 5.769 1.667 0.8507 -1.3883 -1.6900 39003TIP3 H273584 8.215 5.796 1.559 1.2309 -1.8110 -2.1650 39004TIP3 OH273585 6.950 8.746 11.697 0.1396 0.4733 -0.0038 39004TIP3 H173586 6.997 8.805 11.639 1.5538 -1.0929 -0.5392 39004TIP3 H273587 6.867 8.791 11.715 1.0404 2.4722 -0.5513 39005TIP3 OH273588 4.856 10.191 12.512 -0.2709 0.3616 0.3652 39005TIP3 H173589 4.930 10.251 12.499 -0.3779 0.3814 -0.1881 39005TIP3 H273590 4.866 10.126 12.442 -0.1918 -0.2321 0.9212 39006TIP3 OH273591 8.464 7.215 3.237 -0.1807 -0.3634 0.0695 39006TIP3 H173592 8.489 7.307 3.234 2.4368 -0.8849 2.0534 39006TIP3 H273593 8.426 7.204 3.324 -0.0735 -1.2380 0.0132 39007TIP3 OH273594 2.820 0.694 4.597 -0.5100 0.3789 0.0787 39007TIP3 H173595 2.797 0.618 4.544 -2.1101 0.1523 1.0103 39007TIP3 H273596 2.890 0.663 4.654 0.7589 0.4363 -1.3985 39008TIP3 OH273597 3.548 5.095 4.044 0.4842 -0.5016 -0.4603 39008TIP3 H173598 3.537 5.102 3.949 -1.3214 -0.6327 -0.2956 39008TIP3 H273599 3.548 5.001 4.061 2.5304 -0.5337 -0.4772 39009TIP3 OH273600 3.918 1.341 0.668 0.6270 1.2419 0.0861 39009TIP3 H173601 3.862 1.267 0.644 0.9481 1.1802 -0.4904 39009TIP3 H273602 3.972 1.307 0.740 -1.3074 1.8621 1.9231 39010TIP3 OH273603 10.987 5.885 1.901 -0.4597 0.2003 -0.7730 39010TIP3 H173604 11.029 5.849 1.823 1.3821 -0.6318 0.5401 39010TIP3 H273605 11.046 5.954 1.930 1.9552 -3.0205 2.8997 39011TIP3 OH273606 7.612 0.621 2.732 0.5253 0.3323 -0.4516 39011TIP3 H173607 7.679 0.559 2.761 0.6586 0.3715 -0.6709 39011TIP3 H273608 7.614 0.691 2.797 -1.8944 -1.4112 1.7307 39012TIP3 OH273609 7.019 0.625 0.926 -0.6097 -0.4601 0.2046 39012TIP3 H173610 7.099 0.660 0.967 0.3779 1.0730 -2.7311 39012TIP3 H273611 6.950 0.687 0.952 0.1036 0.8055 -0.7730 39013TIP3 OH273612 7.011 6.823 1.886 0.3175 0.0544 -0.2592 39013TIP3 H173613 6.955 6.900 1.893 0.5546 0.1122 1.1940 39013TIP3 H273614 7.100 6.857 1.882 0.3869 -0.1280 -0.3039 39014TIP3 OH273615 1.903 3.286 4.369 0.7295 0.3782 -0.0916 39014TIP3 H173616 1.945 3.363 4.408 1.1946 -0.0515 0.2686 39014TIP3 H273617 1.862 3.240 4.442 0.1396 0.4728 -0.3579 39015TIP3 OH273618 6.523 4.795 10.371 0.0544 0.3467 0.0942 39015TIP3 H173619 6.516 4.819 10.279 1.1468 0.1622 -0.0476 39015TIP3 H273620 6.574 4.865 10.411 1.2194 -0.5129 0.1564 39016TIP3 OH273621 4.617 11.486 2.382 0.4157 -0.0050 0.1146 39016TIP3 H173622 4.683 11.515 2.445 1.9702 -1.3070 -0.8415 39016TIP3 H273623 4.543 11.458 2.436 1.2679 -0.0268 1.3077 39017TIP3 OH273624 10.111 8.006 3.545 0.5261 -0.3270 -0.0182 39017TIP3 H173625 10.074 8.090 3.518 -1.3793 -1.3503 -0.7509 39017TIP3 H273626 10.200 8.007 3.508 0.2329 0.9915 -0.7681 39018TIP3 OH273627 7.408 10.302 13.185 -0.3207 0.0691 -0.3832 39018TIP3 H173628 7.384 10.389 13.217 -1.4918 -1.3384 2.9600 39018TIP3 H273629 7.325 10.255 13.177 0.2605 -0.7308 -2.4326 39019TIP3 OH273630 0.027 8.101 11.146 0.4710 1.0580 -0.0103 39019TIP3 H173631 0.064 8.063 11.067 3.4992 2.5798 0.5527 39019TIP3 H273632 -0.018 8.180 11.115 -0.4673 0.3832 -0.4355 39020TIP3 OH273633 6.248 9.747 2.412 -0.5137 -0.3184 -0.0438 39020TIP3 H173634 6.209 9.804 2.345 -1.0009 0.3657 0.8015 39020TIP3 H273635 6.175 9.693 2.442 -0.0081 -1.5893 -1.0014 39021TIP3 OH273636 7.340 7.768 4.312 -0.1467 0.0409 0.2342 39021TIP3 H173637 7.409 7.795 4.372 0.1680 -0.1471 -0.0399 39021TIP3 H273638 7.304 7.850 4.277 1.4960 0.1340 -1.3897 39022TIP3 OH273639 11.186 2.851 5.189 -0.5653 -0.0098 0.0727 39022TIP3 H173640 11.120 2.909 5.151 -0.7164 0.0252 0.3819 39022TIP3 H273641 11.162 2.764 5.159 -0.6384 0.0259 0.0264 39023TIP3 OH273642 2.396 7.356 1.600 0.3564 0.1098 -0.6149 39023TIP3 H173643 2.368 7.438 1.558 -1.0796 -0.8544 -1.6449 39023TIP3 H273644 2.357 7.359 1.687 -2.6253 -0.8923 -1.7811 39024TIP3 OH273645 11.454 2.365 4.542 0.1339 -0.2299 0.2054 39024TIP3 H173646 11.419 2.276 4.551 1.6976 -0.8745 0.2379 39024TIP3 H273647 11.386 2.421 4.578 -0.9675 -1.3986 0.0170 39025TIP3 OH273648 9.147 8.829 3.233 -0.3548 -0.1093 0.1184 39025TIP3 H173649 9.242 8.824 3.244 -0.6292 -1.3300 2.6587 39025TIP3 H273650 9.120 8.740 3.211 -1.0457 -0.1169 0.9511 39026TIP3 OH273651 9.728 10.520 11.985 -0.2575 -0.2139 0.0794 39026TIP3 H173652 9.721 10.425 11.976 1.5659 -0.2265 -2.1269 39026TIP3 H273653 9.792 10.533 12.054 1.3747 -0.6948 -1.2885 39027TIP3 OH273654 11.059 9.183 13.350 0.0857 -0.3558 -0.5701 39027TIP3 H173655 10.978 9.173 13.402 1.0875 -0.7332 1.0026 39027TIP3 H273656 11.029 9.195 13.260 -1.6968 -2.1368 -0.2912 39028TIP3 OH273657 11.071 6.942 9.230 -0.1619 0.7322 -0.0871 39028TIP3 H173658 11.156 6.972 9.197 0.2914 -1.7292 -1.4675 39028TIP3 H273659 11.065 6.977 9.318 1.6948 2.0279 -0.4222 39029TIP3 OH273660 5.480 9.619 0.662 -0.2928 -0.2139 0.5224 39029TIP3 H173661 5.526 9.590 0.741 0.5596 -0.0085 0.1142 39029TIP3 H273662 5.451 9.539 0.620 -1.3249 -0.3099 1.3554 39030TIP3 OH273663 6.959 6.129 4.691 0.3035 -0.0882 0.3280 39030TIP3 H173664 6.940 6.093 4.604 -4.5690 2.9735 -0.2547 39030TIP3 H273665 7.031 6.190 4.676 0.6449 -0.8059 -1.1679 39031TIP3 OH273666 7.552 10.542 3.591 -0.1338 0.9268 -0.2675 39031TIP3 H173667 7.634 10.508 3.556 0.3600 0.9613 0.8247 39031TIP3 H273668 7.542 10.627 3.549 -1.2168 -0.3410 -2.7704 39032TIP3 OH273669 7.874 1.123 2.961 -0.8528 0.3668 -0.1918 39032TIP3 H173670 7.889 1.202 3.013 -0.0376 0.6765 -0.8635 39032TIP3 H273671 7.780 1.124 2.942 -1.1341 0.3431 1.0987 39033TIP3 OH273672 8.004 1.510 0.172 0.3340 -0.4227 -0.2867 39033TIP3 H173673 8.080 1.479 0.221 0.3144 -2.2945 -1.3221 39033TIP3 H273674 7.949 1.432 0.161 -0.2441 0.1823 -2.1536 39034TIP3 OH273675 9.188 2.185 2.976 -0.0170 -0.2794 -0.3861 39034TIP3 H173676 9.227 2.104 3.007 3.2246 1.5541 0.8123 39034TIP3 H273677 9.185 2.242 3.053 -4.2269 0.2061 -0.6513 39035TIP3 OH273678 9.878 4.335 2.339 0.4121 0.1146 -0.0947 39035TIP3 H173679 9.912 4.268 2.398 -2.2384 0.5221 2.1293 39035TIP3 H273680 9.913 4.417 2.373 -1.0178 0.3368 0.9653 39036TIP3 OH273681 6.004 6.456 4.422 0.2351 -0.4157 0.0654 39036TIP3 H173682 5.952 6.412 4.489 1.1446 0.1328 1.1474 39036TIP3 H273683 6.088 6.475 4.464 0.0557 1.9253 -0.5288 39037TIP3 OH273684 10.942 1.884 0.032 0.6781 -0.0661 0.4603 39037TIP3 H173685 10.849 1.903 0.017 0.5038 -0.3832 1.1129 39037TIP3 H273686 10.987 1.926 -0.041 0.2571 2.2901 1.4717 39038TIP3 OH273687 9.146 8.499 3.697 0.2552 0.3183 0.3487 39038TIP3 H173688 9.163 8.459 3.782 0.2272 1.6234 0.9903 39038TIP3 H273689 9.060 8.466 3.672 0.7992 -1.0667 0.2138 39039TIP3 OH273690 8.989 11.149 1.473 -0.1835 -0.6815 -0.1328 39039TIP3 H173691 9.083 11.153 1.488 0.3455 -1.5708 -2.6869 39039TIP3 H273692 8.963 11.241 1.462 0.1051 -0.3354 1.6793 39040TIP3 OH273693 6.877 4.437 13.013 -0.7814 0.1474 -0.4375 39040TIP3 H173694 6.948 4.485 13.056 -1.7307 1.5855 -0.3849 39040TIP3 H273695 6.921 4.382 12.948 0.4767 -0.1573 0.6308 39041TIP3 OH273696 8.872 10.405 4.370 0.5866 0.6223 -0.2011 39041TIP3 H173697 8.938 10.467 4.401 0.2656 1.7669 -1.7123 39041TIP3 H273698 8.883 10.404 4.275 0.6061 -1.7040 -0.2401 39042TIP3 OH273699 5.342 2.851 9.202 -0.6207 0.1641 0.3137 39042TIP3 H173700 5.258 2.809 9.219 -0.3338 -0.1937 0.8465 39042TIP3 H273701 5.391 2.843 9.284 1.2839 -2.7784 -0.9200 39043TIP3 OH273702 10.059 1.374 3.268 0.1710 -0.3182 -0.4393 39043TIP3 H173703 10.110 1.293 3.265 0.5180 -0.0756 -1.6760 39043TIP3 H273704 9.973 1.350 3.231 0.1804 -0.1979 -0.5412 39044TIP3 OH273705 9.699 3.108 12.352 0.2854 -0.1825 -0.1944 39044TIP3 H173706 9.775 3.128 12.406 -0.2809 1.3762 0.0892 39044TIP3 H273707 9.736 3.089 12.265 0.9912 1.0990 -0.2041 39045TIP3 OH273708 8.497 6.804 2.338 0.1453 -0.1207 0.0796 39045TIP3 H173709 8.500 6.709 2.338 -0.2995 -0.1518 1.3647 39045TIP3 H273710 8.454 6.827 2.256 1.5041 -0.9563 -0.9030 39046TIP3 OH273711 6.401 4.375 2.608 0.6905 -0.1077 0.2860 39046TIP3 H173712 6.423 4.468 2.616 -2.4176 0.6870 1.2163 39046TIP3 H273713 6.417 4.339 2.695 2.0755 -0.5274 -0.1245 39047TIP3 OH273714 4.157 1.709 4.464 -0.2515 -0.1227 0.0983 39047TIP3 H173715 4.159 1.664 4.549 0.5081 0.7464 0.5638 39047TIP3 H273716 4.108 1.789 4.481 -2.4263 -1.1400 -0.9500 39048TIP3 OH273717 11.071 11.004 3.923 0.2365 -0.1567 0.2136 39048TIP3 H173718 11.146 11.004 3.864 0.3413 0.3234 0.3360 39048TIP3 H273719 10.997 10.980 3.867 0.0834 1.7130 -0.4815 39049TIP3 OH273720 9.662 2.522 1.271 -0.1487 0.2585 0.1598 39049TIP3 H173721 9.587 2.530 1.212 0.0117 -1.3478 -0.3130 39049TIP3 H273722 9.625 2.530 1.359 -0.4758 2.0603 -0.1034 39050TIP3 OH273723 0.137 5.521 3.303 -0.0968 0.1834 -0.0508 39050TIP3 H173724 0.164 5.518 3.211 -0.3215 0.2211 -0.1177 39050TIP3 H273725 0.080 5.445 3.313 -0.6261 0.5667 -0.1184 39051TIP3 OH273726 1.735 7.914 2.179 0.3615 0.9756 -0.0737 39051TIP3 H173727 1.781 7.933 2.098 0.4953 0.6856 -0.0676 39051TIP3 H273728 1.784 7.841 2.218 -1.5723 -1.1724 -1.3504 39052TIP3 OH273729 0.077 6.060 1.793 -0.1076 -0.1255 0.0044 39052TIP3 H173730 0.079 6.116 1.715 -2.1461 0.0610 0.0372 39052TIP3 H273731 0.096 5.972 1.760 -1.8685 -0.2095 -0.9108 39053TIP3 OH273732 10.906 1.413 3.400 -0.6716 -0.3071 -0.2991 39053TIP3 H173733 10.901 1.419 3.304 -0.7977 1.3946 -0.2176 39053TIP3 H273734 10.904 1.320 3.418 0.0390 -0.6856 -1.9946 39054TIP3 OH273735 6.810 3.467 11.127 -0.0288 -0.4149 0.0089 39054TIP3 H173736 6.726 3.508 11.144 -1.2962 -2.2061 -1.5767 39054TIP3 H273737 6.819 3.400 11.195 2.0277 2.1742 2.5791 39055TIP3 OH273738 7.399 2.948 1.632 -0.5304 -0.4822 0.1006 39055TIP3 H173739 7.442 2.863 1.626 -1.8830 -1.5821 3.5173 39055TIP3 H273740 7.308 2.931 1.608 -0.8923 -0.1249 1.1681 39056TIP3 OH273741 6.510 0.351 3.386 0.3554 -0.0378 0.3224 39056TIP3 H173742 6.494 0.268 3.430 -0.3046 0.6535 1.4342 39056TIP3 H273743 6.472 0.340 3.299 0.7962 -1.0839 0.2414 39057TIP3 OH273744 5.809 10.644 1.591 -0.2796 0.4436 0.1188 39057TIP3 H173745 5.857 10.726 1.583 1.7182 -0.7728 -1.5026 39057TIP3 H273746 5.844 10.589 1.521 -1.5940 -1.7838 1.0926 39058TIP3 OH273747 1.928 6.709 3.291 -0.0790 0.7115 -0.2505 39058TIP3 H173748 1.859 6.656 3.251 0.7808 0.1192 -0.9805 39058TIP3 H273749 1.978 6.744 3.217 1.9672 -0.9712 0.2329 39059TIP3 OH273750 5.529 11.163 1.012 -0.2242 -0.0098 -0.0965 39059TIP3 H173751 5.471 11.150 1.088 -1.1455 0.3593 -0.7204 39059TIP3 H273752 5.470 11.188 0.941 0.6860 0.1409 -0.8148 39060TIP3 OH273753 5.276 6.257 4.614 -0.7325 -0.5830 0.7194 39060TIP3 H173754 5.269 6.325 4.547 0.7575 0.0943 1.2189 39060TIP3 H273755 5.243 6.178 4.571 -2.6957 0.4562 0.1847 39061TIP3 OH273756 7.103 8.296 2.495 -0.2676 -0.0207 0.0480 39061TIP3 H173757 7.139 8.382 2.517 -0.5416 -0.2068 1.3607 39061TIP3 H273758 7.009 8.304 2.515 -0.4743 -0.3440 -0.7527 39062TIP3 OH273759 0.499 8.078 12.944 -0.6446 -0.2667 -0.1439 39062TIP3 H173760 0.491 8.167 12.910 1.4722 0.1279 0.2351 39062TIP3 H273761 0.494 8.022 12.866 -1.5918 0.1918 -0.4231 39063TIP3 OH273762 7.216 1.324 13.084 0.5940 0.1436 -0.1739 39063TIP3 H173763 7.137 1.339 13.032 -0.2994 0.5561 1.2491 39063TIP3 H273764 7.202 1.374 13.164 1.7219 -0.8330 0.6736 39064TIP3 OH273765 8.388 4.154 2.185 0.4614 -0.1788 0.1160 39064TIP3 H173766 8.479 4.124 2.186 0.5604 0.0861 -0.3939 39064TIP3 H273767 8.341 4.083 2.141 0.2189 -0.8275 1.3649 39065TIP3 OH273768 6.111 10.939 12.990 0.4491 -0.1803 0.3771 39065TIP3 H173769 6.153 10.968 12.909 -0.9183 1.4772 0.1999 39065TIP3 H273770 6.114 10.843 12.985 1.0336 -0.1169 -1.2808 39066TIP3 OH273771 4.606 10.112 4.382 -0.1829 0.0659 -0.2343 39066TIP3 H173772 4.548 10.187 4.369 -1.1458 -0.4581 0.8108 39066TIP3 H273773 4.694 10.150 4.386 -0.4162 0.8633 -1.9947 39067TIP3 OH273774 3.408 7.325 3.014 -0.2651 -0.8454 -0.4860 39067TIP3 H173775 3.480 7.370 2.971 1.3104 -1.1696 1.6538 39067TIP3 H273776 3.334 7.385 3.007 1.0274 0.8384 -0.1585 39068TIP3 OH273777 2.818 6.360 3.231 0.0009 -0.0159 0.2366 39068TIP3 H173778 2.870 6.347 3.311 -0.0212 -2.1197 -0.0332 39068TIP3 H273779 2.727 6.351 3.259 -0.1258 1.1506 0.2660 39069TIP3 OH273780 10.660 4.519 2.397 -0.0663 0.0030 -0.2752 39069TIP3 H173781 10.594 4.486 2.336 -0.4252 1.7655 -0.9167 39069TIP3 H273782 10.744 4.504 2.352 -0.3495 1.6393 -1.4608 39070TIP3 OH273783 2.332 10.521 13.038 -0.5358 0.2641 1.0153 39070TIP3 H173784 2.289 10.435 13.048 -1.5922 0.5404 -0.7066 39070TIP3 H273785 2.425 10.502 13.045 -0.7290 -1.1181 0.3117 39071TIP3 OH273786 9.008 6.432 3.424 -0.8501 -0.1651 -0.8757 39071TIP3 H173787 9.051 6.355 3.461 0.1286 -0.0665 -1.7440 39071TIP3 H273788 8.984 6.405 3.335 -0.2270 0.6075 -1.2935 39072TIP3 OH273789 2.938 8.393 10.912 -0.0482 0.0317 0.4250 39072TIP3 H173790 2.891 8.456 10.967 0.2428 1.0191 -0.4026 39072TIP3 H273791 3.023 8.381 10.955 0.6001 1.6278 -0.3154 39073TIP3 OH273792 2.423 5.333 4.974 0.1455 -0.1520 0.5276 39073TIP3 H173793 2.468 5.250 4.958 0.1628 -0.1715 0.6752 39073TIP3 H273794 2.337 5.323 4.932 -0.5925 -0.9595 2.1626 39074TIP3 OH273795 9.205 10.699 12.518 0.1803 -0.4016 0.1725 39074TIP3 H173796 9.242 10.624 12.471 2.4975 0.6965 0.1146 39074TIP3 H273797 9.197 10.669 12.609 0.3042 -0.9603 0.0042 39075TIP3 OH273798 5.776 2.593 1.324 0.0910 -0.0602 -0.7411 39075TIP3 H173799 5.714 2.521 1.314 -0.5211 0.4328 -0.5097 39075TIP3 H273800 5.862 2.551 1.313 -0.2072 -0.9868 0.2854 39076TIP3 OH273801 6.037 0.649 2.854 0.1210 0.7391 -0.2663 39076TIP3 H173802 6.072 0.738 2.854 0.1109 0.7795 1.3330 39076TIP3 H273803 5.982 0.645 2.775 2.0754 1.3067 -1.7251 39077TIP3 OH273804 6.920 8.758 2.000 -0.3011 0.2873 -0.0681 39077TIP3 H173805 6.831 8.732 2.021 -0.4976 -0.3112 -1.5532 39077TIP3 H273806 6.916 8.789 1.909 0.7138 1.7132 0.3377 39078TIP3 OH273807 1.865 4.512 4.780 0.2903 0.0565 0.0492 39078TIP3 H173808 1.959 4.524 4.762 0.4611 0.1567 0.9758 39078TIP3 H273809 1.862 4.443 4.846 -0.1802 1.2417 1.3075 39079TIP3 OH273810 5.872 4.353 12.323 -0.1434 -0.3148 -0.5455 39079TIP3 H173811 5.946 4.347 12.383 -0.7203 0.6579 0.3104 39079TIP3 H273812 5.798 4.381 12.379 -0.2276 2.7968 -1.9730 39080TIP3 OH273813 4.582 10.219 10.542 -0.3515 -0.0588 -0.0418 39080TIP3 H173814 4.509 10.238 10.601 1.2311 3.3658 1.1257 39080TIP3 H273815 4.545 10.223 10.455 -1.8818 -0.2264 0.5756 39081TIP3 OH273816 11.203 4.273 3.562 0.0679 -0.0762 0.0567 39081TIP3 H173817 11.125 4.326 3.575 -0.2604 -0.7472 0.8502 39081TIP3 H273818 11.177 4.206 3.499 -0.1089 -0.5178 0.5925 39082TIP3 OH273819 5.493 1.808 1.044 0.1414 -0.1996 0.0856 39082TIP3 H173820 5.471 1.756 1.122 -3.1932 -0.2526 -0.7337 39082TIP3 H273821 5.479 1.748 0.971 1.7140 0.3074 -0.6657 39083TIP3 OH273822 11.264 6.935 2.890 -0.3533 -0.4326 1.1303 39083TIP3 H173823 11.234 6.852 2.926 0.6526 -0.9813 0.7378 39083TIP3 H273824 11.356 6.921 2.868 0.1559 1.1266 2.0844 39084TIP3 OH273825 7.433 11.020 0.558 -0.9360 0.1324 0.2313 39084TIP3 H173826 7.488 11.094 0.583 2.7320 -1.5023 -2.2568 39084TIP3 H273827 7.412 11.036 0.466 -2.2351 -0.7398 0.3502 39085TIP3 OH273828 9.405 4.402 12.671 0.4416 0.3074 0.1010 39085TIP3 H173829 9.360 4.378 12.752 -0.3066 -1.3877 -0.7727 39085TIP3 H273830 9.401 4.324 12.617 2.2193 0.9444 -1.0292 39086TIP3 OH273831 11.469 0.473 11.722 0.7660 0.5738 0.0241 39086TIP3 H173832 11.509 0.559 11.717 1.5155 0.1529 -2.1237 39086TIP3 H273833 11.418 0.465 11.642 0.0979 -0.7073 0.5366 39087TIP3 OH273834 4.177 3.610 2.938 -0.0871 -0.3218 -0.1828 39087TIP3 H173835 4.252 3.660 2.970 0.2110 0.4138 -1.9202 39087TIP3 H273836 4.166 3.539 3.002 0.4508 1.0507 1.4939 39088TIP3 OH273837 6.149 5.760 0.457 0.4910 0.4989 -0.0588 39088TIP3 H173838 6.196 5.806 0.527 -0.0202 1.3996 -0.2995 39088TIP3 H273839 6.071 5.724 0.500 0.4240 0.6396 -0.0630 39089TIP3 OH273840 9.084 7.122 3.383 -0.0799 0.0322 0.5001 39089TIP3 H173841 9.100 7.031 3.408 1.4397 0.7038 2.2440 39089TIP3 H273842 9.044 7.161 3.461 -1.3119 0.7475 -0.4488 39090TIP3 OH273843 4.276 5.375 3.180 -0.1007 -0.2396 -0.2627 39090TIP3 H173844 4.219 5.441 3.219 1.6541 0.9939 0.3439 39090TIP3 H273845 4.222 5.333 3.113 -1.5663 1.1782 -0.0269 39091TIP3 OH273846 9.921 4.542 2.708 0.6838 -0.5011 -0.1920 39091TIP3 H173847 9.983 4.612 2.729 0.2540 0.1052 -0.9328 39091TIP3 H273848 9.835 4.582 2.716 0.2922 -1.6350 1.9577 39092TIP3 OH273849 8.332 2.594 1.170 0.7296 -0.3581 -0.1188 39092TIP3 H173850 8.354 2.649 1.245 1.5414 0.7038 -1.0849 39092TIP3 H273851 8.243 2.563 1.187 0.2202 1.3097 0.4504 39093TIP3 OH273852 8.732 9.257 4.207 0.7051 -0.3842 0.6960 39093TIP3 H173853 8.685 9.180 4.177 2.4097 -1.8865 1.6346 39093TIP3 H273854 8.686 9.285 4.285 -1.4972 1.2487 -1.0644 39094TIP3 OH273855 3.061 11.297 1.152 0.0408 -0.8356 -0.4937 39094TIP3 H173856 3.041 11.235 1.082 1.0704 -0.5908 -1.0294 39094TIP3 H273857 3.153 11.320 1.138 1.4437 -3.4243 2.9848 39095TIP3 OH273858 8.714 6.936 0.891 0.0229 0.2532 -0.2859 39095TIP3 H173859 8.793 6.920 0.838 0.2146 0.8388 -0.1881 39095TIP3 H273860 8.669 7.007 0.846 1.0313 1.9181 1.1855 39096TIP3 OH273861 5.461 6.458 2.435 0.0292 0.6999 -0.2222 39096TIP3 H173862 5.503 6.521 2.376 0.5069 1.1177 0.5509 39096TIP3 H273863 5.436 6.386 2.378 0.7160 0.9798 -0.9018 39097TIP3 OH273864 8.398 1.806 0.968 0.3261 0.5857 0.3175 39097TIP3 H173865 8.447 1.874 1.015 0.5802 0.4050 0.3119 39097TIP3 H273866 8.376 1.742 1.035 0.8869 0.2126 0.1475 39098TIP3 OH273867 2.271 0.069 1.053 0.0972 -0.0708 0.3261 39098TIP3 H173868 2.255 0.015 0.976 0.1430 0.8451 -0.3536 39098TIP3 H273869 2.272 0.008 1.126 -0.4805 -0.8965 -0.3366 39099TIP3 OH273870 3.210 7.796 4.363 0.3835 -0.2078 -0.2757 39099TIP3 H173871 3.262 7.847 4.426 0.5706 -0.0218 -0.5809 39099TIP3 H273872 3.262 7.717 4.348 0.3301 -0.2609 -0.1848 39100TIP3 OH273873 0.549 4.350 3.572 -0.2720 -0.1795 -0.1320 39100TIP3 H173874 0.496 4.401 3.634 -0.0220 -1.6431 1.3527 39100TIP3 H273875 0.639 4.379 3.589 -0.3497 0.6813 -1.0811 39101TIP3 OH273876 1.633 11.355 3.740 0.2074 -0.2292 -0.3050 39101TIP3 H173877 1.562 11.305 3.779 -0.9791 1.3939 -0.3092 39101TIP3 H273878 1.607 11.365 3.648 1.0728 -0.6683 -0.6154 39102TIP3 OH273879 8.056 2.678 1.549 -0.2255 -0.0749 0.2863 39102TIP3 H173880 8.056 2.726 1.631 3.9698 0.6027 0.1306 39102TIP3 H273881 8.072 2.587 1.574 1.8596 0.2494 0.2967 39103TIP3 OH273882 8.592 0.942 1.237 -0.5774 -0.1999 -0.5102 39103TIP3 H173883 8.584 0.940 1.142 -1.1236 0.5078 -0.4914 39103TIP3 H273884 8.605 1.035 1.258 3.2406 -0.6511 -0.1502 39104TIP3 OH273885 8.685 11.530 1.138 -0.1928 0.3426 -0.1167 39104TIP3 H173886 8.613 11.591 1.129 0.4781 1.1499 -0.1023 39104TIP3 H273887 8.649 11.457 1.188 -0.4667 1.6611 1.7068 39105TIP3 OH273888 4.225 1.042 2.944 -0.3911 0.2826 -0.4763 39105TIP3 H173889 4.233 0.978 3.015 0.4118 0.3321 -0.5081 39105TIP3 H273890 4.223 1.127 2.989 0.8105 0.3548 -0.5294 39106TIP3 OH273891 9.129 9.953 12.818 -0.1828 -0.3508 0.7699 39106TIP3 H173892 9.095 9.927 12.732 1.3692 3.3411 -1.1941 39106TIP3 H273893 9.219 9.920 12.819 -0.5221 -1.2761 1.4618 39107TIP3 OH273894 8.524 0.834 3.857 0.4092 -0.2271 0.3500 39107TIP3 H173895 8.587 0.904 3.839 1.3612 -1.0514 0.3492 39107TIP3 H273896 8.572 0.754 3.835 -1.2406 -0.8130 -1.4124 39108TIP3 OH273897 6.679 10.224 3.056 -0.4844 0.4109 0.4590 39108TIP3 H173898 6.701 10.139 3.016 -1.5638 0.2004 0.2847 39108TIP3 H273899 6.763 10.261 3.082 -0.0885 -1.6760 2.4936 39109TIP3 OH273900 1.807 3.115 1.438 0.4868 0.1431 0.3995 39109TIP3 H173901 1.746 3.180 1.403 -0.3822 -0.0975 1.4050 39109TIP3 H273902 1.850 3.079 1.361 -1.4612 -0.4848 -0.4530 39110TIP3 OH273903 5.572 9.565 4.345 0.0185 0.1860 0.1232 39110TIP3 H173904 5.614 9.486 4.379 0.9142 0.5338 -0.1497 39110TIP3 H273905 5.595 9.633 4.408 -0.2970 0.3471 0.0664 39111TIP3 OH273906 1.379 1.179 12.339 0.0161 -0.0686 0.5673 39111TIP3 H173907 1.306 1.212 12.286 1.0483 1.3391 -0.0718 39111TIP3 H273908 1.406 1.255 12.392 1.0687 -0.5301 0.7214 39112TIP3 OH273909 6.806 1.577 3.674 -0.0702 0.7275 -0.0852 39112TIP3 H173910 6.711 1.568 3.674 0.0272 -1.8033 -2.6535 39112TIP3 H273911 6.830 1.583 3.767 -2.6566 0.6811 0.6527 39113TIP3 OH273912 4.183 2.897 0.253 0.7566 -0.0721 -0.1013 39113TIP3 H173913 4.202 2.966 0.190 0.4245 -1.8341 -2.2877 39113TIP3 H273914 4.100 2.922 0.292 -1.0120 -0.6295 -3.1600 39114TIP3 OH273915 8.394 5.781 1.915 0.0019 0.0207 0.5545 39114TIP3 H173916 8.420 5.858 1.965 -0.9894 -0.3892 1.7443 39114TIP3 H273917 8.335 5.733 1.973 -1.2936 -0.4129 -1.0475 39115TIP3 OH273918 4.064 1.319 9.411 -0.0393 -0.3149 0.0727 39115TIP3 H173919 4.146 1.280 9.379 -1.1232 -2.4758 -0.2574 39115TIP3 H273920 4.023 1.356 9.333 -0.2359 -0.9028 -0.1078 39116TIP3 OH273921 5.859 5.827 3.973 -0.7546 0.5150 0.2480 39116TIP3 H173922 5.812 5.744 3.972 0.6203 -0.2916 0.0337 39116TIP3 H273923 5.810 5.881 4.035 -0.2588 -1.3082 2.3692 39117TIP3 OH273924 10.283 10.794 3.898 -0.0222 0.1513 0.0146 39117TIP3 H173925 10.237 10.863 3.850 1.0806 0.9665 0.0885 39117TIP3 H273926 10.353 10.767 3.840 -0.2769 -0.7383 0.1018 39118TIP3 OH273927 8.782 3.948 3.338 -0.4249 0.2291 0.0756 39118TIP3 H173928 8.873 3.975 3.332 -0.8059 1.5799 -0.0160 39118TIP3 H273929 8.732 4.024 3.307 -1.5919 -0.3465 0.4674 39119TIP3 OH273930 7.436 2.564 9.496 0.4891 0.6763 0.3752 39119TIP3 H173931 7.430 2.658 9.482 -0.1744 1.0700 2.7981 39119TIP3 H273932 7.386 2.526 9.423 -4.8915 2.5534 2.5343 39120TIP3 OH273933 0.256 5.736 5.078 0.7438 0.0764 0.2966 39120TIP3 H173934 0.244 5.655 5.028 0.1973 -0.5075 1.3439 39120TIP3 H273935 0.168 5.771 5.090 0.9122 0.4557 0.4542 39121TIP3 OH273936 10.431 0.721 0.152 -0.1642 -0.6750 -0.3381 39121TIP3 H173937 10.503 0.658 0.148 -0.9416 -1.5056 -1.8981 39121TIP3 H273938 10.474 0.806 0.144 0.6183 -1.1885 -2.0701 39122TIP3 OH273939 3.697 5.826 13.172 0.5269 -0.2237 0.3697 39122TIP3 H173940 3.669 5.917 13.157 1.6187 0.0710 0.0672 39122TIP3 H273941 3.792 5.830 13.175 0.5870 -1.3612 0.3896 39123TIP3 OH273942 7.359 0.925 1.367 -0.3687 -0.0176 -0.9209 39123TIP3 H173943 7.406 0.851 1.404 -0.4940 0.4781 0.2758 39123TIP3 H273944 7.285 0.939 1.427 0.0142 1.4741 -0.7578 39124TIP3 OH273945 6.557 10.827 4.680 0.1924 0.0105 0.1413 39124TIP3 H173946 6.545 10.765 4.751 2.1959 -0.7808 -0.1464 39124TIP3 H273947 6.587 10.774 4.606 1.7293 1.2534 -0.1853 39125TIP3 OH273948 5.761 11.345 2.226 -0.2795 0.0156 0.5029 39125TIP3 H173949 5.739 11.301 2.143 1.0582 -1.4836 0.8900 39125TIP3 H273950 5.778 11.436 2.201 2.0536 -0.8016 -1.2542 39126TIP3 OH273951 3.514 4.820 3.005 -0.3653 -0.3850 0.0543 39126TIP3 H173952 3.569 4.891 2.971 0.0039 -0.9231 -0.4824 39126TIP3 H273953 3.512 4.835 3.099 0.5863 -0.2681 0.0699 39127TIP3 OH273954 9.614 6.665 3.079 -0.2743 0.3707 -0.3949 39127TIP3 H173955 9.682 6.712 3.031 0.5878 -1.0230 -0.5830 39127TIP3 H273956 9.554 6.634 3.012 -0.7598 1.0237 -0.2819 39128TIP3 OH273957 7.291 6.823 3.814 -0.2877 0.4064 0.0930 39128TIP3 H173958 7.197 6.815 3.833 -0.1361 0.4573 0.8849 39128TIP3 H273959 7.315 6.909 3.848 -0.1124 0.7230 -0.8077 39129TIP3 OH273960 4.370 4.824 5.345 0.3912 -0.5357 -0.2410 39129TIP3 H173961 4.429 4.873 5.288 -0.9236 0.9432 -0.4093 39129TIP3 H273962 4.306 4.785 5.284 0.4789 -1.1232 0.0341 39130TIP3 OH273963 9.612 5.496 1.283 0.0392 0.0971 -0.2729 39130TIP3 H173964 9.635 5.503 1.190 -1.0311 -0.0633 -0.5705 39130TIP3 H273965 9.611 5.587 1.314 1.4362 0.0850 -0.1321 39131TIP3 OH273966 7.768 6.820 3.299 -0.3239 0.2173 -0.0438 39131TIP3 H173967 7.820 6.878 3.244 -2.1838 1.1057 -0.9632 39131TIP3 H273968 7.704 6.878 3.340 -1.8693 -1.0655 -0.5421 39132TIP3 OH273969 2.806 6.082 1.223 0.5087 0.1110 0.1009 39132TIP3 H173970 2.807 6.035 1.306 1.1077 -0.5335 -0.2640 39132TIP3 H273971 2.719 6.065 1.187 1.5416 -3.0176 -1.2840 39133TIP3 OH273972 5.481 7.030 1.817 0.3324 -0.0909 -0.0940 39133TIP3 H173973 5.394 7.066 1.801 0.0742 -1.1774 -1.2814 39133TIP3 H273974 5.512 7.005 1.730 1.7585 0.0941 0.3388 39134TIP3 OH273975 8.727 4.021 3.837 0.0406 -0.0684 0.1345 39134TIP3 H173976 8.674 4.051 3.764 2.1426 0.4126 -1.3066 39134TIP3 H273977 8.732 3.926 3.825 -2.1522 -0.4361 1.5429 39135TIP3 OH273978 11.108 5.175 2.359 0.2337 0.6908 -0.1389 39135TIP3 H173979 11.109 5.090 2.405 -1.6946 0.7952 0.1792 39135TIP3 H273980 11.092 5.152 2.268 1.6938 0.6325 -0.4108 39136TIP3 OH273981 1.257 6.116 4.149 -0.1963 -0.0084 0.1190 39136TIP3 H173982 1.277 6.209 4.162 -0.8727 0.3446 -1.1808 39136TIP3 H273983 1.342 6.075 4.135 0.0679 0.5113 0.1797 39137TIP3 OH273984 5.125 3.800 4.260 -0.7467 0.0863 0.0967 39137TIP3 H173985 5.077 3.848 4.327 -2.0148 -0.9478 -0.0442 39137TIP3 H273986 5.067 3.798 4.184 0.1383 0.1075 -0.6059 39138TIP3 OH273987 8.351 9.168 12.712 -0.8424 -0.2483 -0.3637 39138TIP3 H173988 8.279 9.221 12.678 0.5401 0.0921 -3.0375 39138TIP3 H273989 8.326 9.078 12.690 -0.2745 -0.0871 -1.7581 39139TIP3 OH273990 5.872 4.359 2.766 -0.1183 0.3245 0.1165 39139TIP3 H173991 5.902 4.392 2.851 -0.9317 -0.6457 0.8011 39139TIP3 H273992 5.913 4.273 2.758 1.6656 1.2379 -1.4713 39140TIP3 OH273993 5.199 3.284 4.840 -0.3460 -0.3201 0.0166 39140TIP3 H173994 5.264 3.301 4.773 -0.1286 2.5538 0.7938 39140TIP3 H273995 5.151 3.367 4.848 -0.9120 -0.8044 2.7635 39141TIP3 OH273996 1.597 2.045 12.390 0.2448 -0.0755 0.0555 39141TIP3 H173997 1.548 2.104 12.334 0.0755 -0.0465 0.2351 39141TIP3 H273998 1.613 2.094 12.470 -1.0022 -0.7065 0.7121 39142TIP3 OH273999 7.792 7.499 11.897 0.2683 0.8424 -0.0556 39142TIP3 H174000 7.774 7.568 11.961 -1.7307 -0.5884 1.0235 39142TIP3 H274001 7.706 7.479 11.859 0.9983 -0.2317 -1.2030 39143TIP3 OH274002 8.758 3.959 2.129 0.0442 -0.4787 0.3039 39143TIP3 H174003 8.844 3.918 2.140 0.6689 0.1566 -1.7169 39143TIP3 H274004 8.770 4.021 2.057 -1.8568 0.4165 0.6835 39144TIP3 OH274005 11.582 11.297 12.544 0.5500 0.5305 0.2490 39144TIP3 H174006 11.678 11.296 12.547 0.5684 -0.4048 -0.2962 39144TIP3 H274007 11.560 11.242 12.469 -0.3997 1.5599 -0.2517 39145TIP3 OH274008 10.611 4.088 13.588 0.1772 -0.6179 -0.7205 39145TIP3 H174009 10.516 4.072 13.588 -0.9536 4.3952 -0.4249 39145TIP3 H274010 10.636 4.086 13.496 -0.6051 -0.2151 -0.9465 39146TIP3 OH274011 3.379 8.605 12.227 0.2190 0.3660 -0.3822 39146TIP3 H174012 3.328 8.524 12.238 0.3419 0.4095 0.5927 39146TIP3 H274013 3.341 8.665 12.291 2.0053 0.1384 0.9566 39147TIP3 OH274014 1.323 6.655 0.691 0.7129 0.2191 0.2828 39147TIP3 H174015 1.239 6.700 0.693 -0.1513 -1.3290 0.2313 39147TIP3 H274016 1.363 6.683 0.609 0.2796 1.0035 0.3287 39148TIP3 OH274017 2.056 6.961 0.498 -0.6694 0.4925 -0.3555 39148TIP3 H174018 2.057 6.878 0.451 2.7641 1.0860 -1.6096 39148TIP3 H274019 1.985 7.010 0.458 -0.6414 -0.6535 -1.9095 39149TIP3 OH274020 3.656 1.634 12.192 -0.2994 -0.2083 0.4438 39149TIP3 H174021 3.648 1.546 12.230 1.2304 0.0162 1.3924 39149TIP3 H274022 3.727 1.625 12.128 -0.9641 0.0692 -0.3421 39150TIP3 OH274023 7.993 6.828 3.951 -0.5393 0.1708 -0.3376 39150TIP3 H174024 8.062 6.784 3.902 0.3658 0.0280 0.9923 39150TIP3 H274025 7.912 6.801 3.909 0.1521 -0.5594 -1.2425 39151TIP3 OH274026 0.144 0.127 1.285 0.8286 -0.3579 0.3249 39151TIP3 H174027 0.156 0.153 1.194 2.2331 1.5259 0.9704 39151TIP3 H274028 0.081 0.055 1.282 -0.3205 0.6353 -1.9989 39152TIP3 OH274029 4.581 3.553 2.541 -0.3070 -0.3582 -0.1235 39152TIP3 H174030 4.608 3.585 2.455 0.3315 -1.0290 -0.1779 39152TIP3 H274031 4.495 3.592 2.555 -0.2932 -0.0216 -0.9437 39153TIP3 OH274032 10.773 7.653 2.115 -0.2211 -0.2043 -0.1051 39153TIP3 H174033 10.776 7.745 2.091 -0.3595 -0.7441 -2.3713 39153TIP3 H274034 10.736 7.652 2.204 3.1563 2.1038 1.5317 39154TIP3 OH274035 2.414 1.857 5.136 -0.3603 0.1595 -0.2739 39154TIP3 H174036 2.371 1.942 5.129 0.1256 0.4527 0.1847 39154TIP3 H274037 2.502 1.877 5.168 -0.4521 -0.5536 0.4886 39155TIP3 OH274038 1.552 7.571 3.764 -0.0511 0.5634 0.9850 39155TIP3 H174039 1.625 7.514 3.741 -0.5143 1.0320 -2.1611 39155TIP3 H274040 1.474 7.518 3.746 -0.4716 1.0347 1.4089 39156TIP3 OH274041 9.444 0.753 2.864 0.2871 -0.1713 -0.2079 39156TIP3 H174042 9.511 0.779 2.928 -0.9365 -1.6689 1.8282 39156TIP3 H274043 9.494 0.723 2.788 1.8399 0.8751 0.3373 39157TIP3 OH274044 9.017 5.492 13.587 0.5244 0.8991 -0.0105 39157TIP3 H174045 9.033 5.397 13.583 -2.7513 0.2585 -1.2231 39157TIP3 H274046 9.038 5.523 13.499 0.8883 1.1587 0.1695 39158TIP3 OH274047 2.105 0.676 13.211 -0.1554 0.4754 -0.3761 39158TIP3 H174048 2.062 0.622 13.145 1.3042 1.4562 -2.2377 39158TIP3 H274049 2.184 0.628 13.234 -0.0328 0.7114 -0.2972 39159TIP3 OH274050 7.222 9.061 2.052 0.1312 0.2634 -0.2181 39159TIP3 H174051 7.191 9.071 1.962 -0.6684 -1.5007 -0.1767 39159TIP3 H274052 7.250 8.970 2.058 -0.5755 0.1156 1.5266 39160TIP3 OH274053 7.489 10.987 3.423 0.2525 0.2919 -0.5849 39160TIP3 H174054 7.395 10.972 3.412 0.3863 -0.0993 -1.2734 39160TIP3 H274055 7.527 10.968 3.336 0.7520 2.2175 -0.8415 39161TIP3 OH274056 6.697 6.245 3.760 -0.0195 -0.2635 0.1055 39161TIP3 H174057 6.675 6.223 3.850 2.3594 -1.8799 0.3746 39161TIP3 H274058 6.631 6.200 3.707 -0.3879 -0.7535 0.9751 39162TIP3 OH274059 6.489 6.098 3.207 -0.6149 -0.1960 -0.0572 39162TIP3 H174060 6.464 6.007 3.223 0.0981 -0.0099 2.6066 39162TIP3 H274061 6.578 6.105 3.243 -1.4608 2.0236 1.8075 39163TIP3 OH274062 6.472 4.537 4.869 -0.4799 -0.3029 -0.0615 39163TIP3 H174063 6.554 4.541 4.820 -1.0250 -1.3722 -1.1276 39163TIP3 H274064 6.417 4.605 4.831 -1.0809 -1.4580 -1.3359 39164TIP3 OH274065 6.316 8.182 2.224 -0.5931 0.1678 0.0568 39164TIP3 H174066 6.316 8.277 2.211 0.2099 0.0733 -0.7548 39164TIP3 H274067 6.299 8.170 2.317 0.7394 1.1564 0.4503 39165TIP3 OH274068 11.128 6.430 1.202 -0.7297 0.5313 -0.0493 39165TIP3 H174069 11.053 6.428 1.261 -0.9971 0.2350 -0.3874 39165TIP3 H274070 11.114 6.508 1.148 -2.4293 -1.0622 -2.1375 39166TIP3 OH274071 2.864 9.589 5.389 0.1321 -0.7370 -0.5113 39166TIP3 H174072 2.842 9.512 5.442 -0.4095 -0.2713 -0.0489 39166TIP3 H274073 2.949 9.617 5.422 -1.1100 0.8251 1.6636 39167TIP3 OH274074 11.558 6.915 2.811 0.1893 0.1434 -0.1092 39167TIP3 H174075 11.584 6.823 2.824 -1.9271 -0.2337 2.0129 39167TIP3 H274076 11.621 6.965 2.862 -0.2691 -0.3590 0.9671 39168TIP3 OH274077 4.997 2.615 2.078 -0.1296 -0.3369 -0.3155 39168TIP3 H174078 4.936 2.560 2.128 -0.4105 1.5668 1.5811 39168TIP3 H274079 4.944 2.690 2.050 1.0494 0.9144 0.6014 39169TIP3 OH274080 1.009 5.399 13.073 -0.5390 0.2785 0.4403 39169TIP3 H174081 1.066 5.355 13.008 -0.8754 1.5087 -0.7261 39169TIP3 H274082 0.929 5.347 13.073 -0.5311 0.2520 -0.1429 39170TIP3 OH274083 1.131 0.669 13.108 0.5826 0.4956 0.1606 39170TIP3 H174084 1.200 0.662 13.174 -0.1770 -0.7776 0.8546 39170TIP3 H274085 1.174 0.646 13.026 0.9119 -0.6749 0.6394 39171TIP3 OH274086 1.484 6.577 9.999 0.6806 0.2069 0.0767 39171TIP3 H174087 1.579 6.579 9.989 0.7047 -2.4289 -0.7725 39171TIP3 H274088 1.470 6.557 10.092 0.9468 0.3263 0.1433 39172TIP3 OH274089 8.680 1.831 1.210 0.2469 -0.7907 0.3717 39172TIP3 H174090 8.738 1.868 1.276 1.6886 -0.4376 -1.0190 39172TIP3 H274091 8.598 1.816 1.255 1.2710 -0.8399 2.3067 39173TIP3 OH274092 3.716 4.926 3.255 0.0169 0.5529 0.1455 39173TIP3 H174093 3.804 4.891 3.264 -0.4623 -0.6361 0.3066 39173TIP3 H274094 3.720 4.980 3.176 0.4863 -0.7559 -0.7451 39174TIP3 OH274095 5.344 4.130 4.381 -0.3393 -0.0499 0.0349 39174TIP3 H174096 5.431 4.133 4.420 -1.2693 0.1835 2.2718 39174TIP3 H274097 5.337 4.212 4.332 1.2340 -0.8016 -1.5305 39175TIP3 OH274098 5.919 2.565 13.523 -0.0687 0.1153 0.0214 39175TIP3 H174099 6.012 2.568 13.546 0.3305 -0.0168 -1.4808 39175TIP3 H274100 5.886 2.488 13.569 1.0467 -1.0242 -1.0001 39176TIP3 OH274101 7.502 8.283 1.314 -0.3828 0.2267 -0.0358 39176TIP3 H174102 7.509 8.361 1.259 1.3441 0.3747 0.3271 39176TIP3 H274103 7.590 8.246 1.314 -0.4423 -0.0493 2.2101 39177TIP3 OH274104 1.914 1.807 1.149 -0.3996 -0.1266 -0.1134 39177TIP3 H174105 1.896 1.869 1.078 -2.0524 -1.2639 -0.7572 39177TIP3 H274106 1.842 1.820 1.210 -1.4081 -2.0929 -0.7897 39178TIP3 OH274107 4.792 2.312 3.425 -0.0416 0.1950 -0.2961 39178TIP3 H174108 4.757 2.224 3.435 -0.3994 0.0763 -2.2073 39178TIP3 H274109 4.739 2.367 3.483 0.2511 -0.8251 0.9877 39179TIP3 OH274110 1.446 8.947 13.159 0.1331 -0.2680 -0.1267 39179TIP3 H174111 1.434 8.977 13.069 -0.3335 2.1054 0.6409 39179TIP3 H274112 1.359 8.917 13.186 0.2595 -0.9246 -0.4523 39180TIP3 OH274113 0.793 6.473 0.409 -0.3036 0.1096 0.2658 39180TIP3 H174114 0.724 6.535 0.385 -0.7534 -0.4216 0.1893 39180TIP3 H274115 0.747 6.400 0.449 0.2284 -0.1967 0.3231 39181TIP3 OH274116 9.085 2.988 0.786 0.1076 -0.3620 -0.1538 39181TIP3 H174117 9.012 3.041 0.753 1.7637 1.3270 -1.3290 39181TIP3 H274118 9.109 3.029 0.869 0.7842 0.1829 -0.6043 39182TIP3 OH274119 0.615 8.056 0.872 -0.6192 0.1512 0.2779 39182TIP3 H174120 0.635 8.122 0.806 -0.1882 -0.1530 0.1007 39182TIP3 H274121 0.527 8.079 0.903 0.3305 2.0584 1.7406 39183TIP3 OH274122 6.245 0.599 0.877 -0.3630 0.5133 -0.4156 39183TIP3 H174123 6.317 0.549 0.915 -0.3104 1.0957 0.2586 39183TIP3 H274124 6.269 0.610 0.785 -0.5477 -1.0063 -0.6828 39184TIP3 OH274125 0.118 7.071 4.142 -0.1011 -0.0563 0.3829 39184TIP3 H174126 0.201 7.061 4.095 -0.8765 -0.5062 -0.9349 39184TIP3 H274127 0.101 6.985 4.180 0.1926 0.1268 0.9366 39185TIP3 OH274128 5.629 1.133 3.722 0.1079 -0.0466 -0.3710 39185TIP3 H174129 5.721 1.141 3.694 0.1101 -0.2146 -0.4127 39185TIP3 H274130 5.599 1.052 3.681 -0.1125 0.1018 -0.5031 39186TIP3 OH274131 7.322 3.497 11.790 0.4099 -0.0221 0.3283 39186TIP3 H174132 7.324 3.424 11.728 -0.8087 -0.4382 0.7660 39186TIP3 H274133 7.410 3.535 11.784 0.8720 -1.1410 -0.3463 39187TIP3 OH274134 6.826 4.872 0.462 0.1921 0.1019 -0.2369 39187TIP3 H174135 6.748 4.891 0.410 -0.0966 -0.8992 -0.1870 39187TIP3 H274136 6.796 4.878 0.553 -0.4927 -2.7088 -0.1979 39188TIP3 OH274137 9.784 6.046 -0.019 0.6751 -0.2697 -0.0957 39188TIP3 H174138 9.740 6.058 0.065 2.9489 -1.0670 1.2888 39188TIP3 H274139 9.856 6.109 -0.018 0.0804 0.5463 -2.0274 39189TIP3 OH274140 9.834 2.133 3.461 -0.7280 0.1015 0.4440 39189TIP3 H174141 9.917 2.116 3.504 0.4202 -0.3929 -1.8484 39189TIP3 H274142 9.811 2.050 3.419 -4.7379 -1.2952 4.5397 39190TIP3 OH274143 0.155 1.786 3.460 0.2094 0.6964 0.4811 39190TIP3 H174144 0.069 1.792 3.419 0.9343 0.9122 -1.0719 39190TIP3 H274145 0.198 1.869 3.439 2.1037 -0.7555 -1.9376 39191TIP3 OH274146 6.892 2.742 4.494 -0.2654 0.3191 0.2374 39191TIP3 H174147 6.852 2.715 4.577 -1.1830 1.4432 0.1893 39191TIP3 H274148 6.969 2.793 4.520 1.7161 -2.4646 0.3288 39192TIP3 OH274149 9.080 7.885 3.829 0.1824 0.3346 0.1130 39192TIP3 H174150 8.987 7.898 3.815 0.1023 -1.2070 -1.0239 39192TIP3 H274151 9.121 7.965 3.795 -0.6800 0.8164 0.1876 39193TIP3 OH274152 0.089 3.292 13.215 0.3850 0.1382 0.1018 39193TIP3 H174153 0.111 3.213 13.264 -1.4712 0.8963 2.3519 39193TIP3 H274154 0.173 3.337 13.204 1.1036 -0.8938 1.1037 39194TIP3 OH274155 6.390 3.734 13.095 0.5396 0.7654 0.1093 39194TIP3 H174156 6.459 3.796 13.072 0.8841 0.5627 0.5895 39194TIP3 H274157 6.310 3.786 13.096 0.3461 0.6470 -2.3647 39195TIP3 OH274158 1.984 4.497 1.152 -0.1591 0.1297 0.1052 39195TIP3 H174159 1.989 4.481 1.058 0.8988 0.1616 0.1451 39195TIP3 H274160 2.074 4.490 1.183 -0.5431 -0.2488 1.1855 39196TIP3 OH274161 6.601 7.330 5.159 0.5362 -0.3875 0.3143 39196TIP3 H174162 6.529 7.279 5.195 2.0230 -1.2474 2.2234 39196TIP3 H274163 6.654 7.266 5.111 0.6993 0.0027 -0.0398 39197TIP3 OH274164 5.907 3.931 1.017 0.9482 -0.0183 0.2147 39197TIP3 H174165 5.898 3.944 1.111 -2.3306 -0.4758 0.0664 39197TIP3 H274166 5.973 3.861 1.009 0.0635 -1.1812 2.2966 39198TIP3 OH274167 6.987 8.158 5.053 0.1245 -0.8771 -0.0063 39198TIP3 H174168 6.978 8.252 5.036 0.1664 -0.9260 -0.3179 39198TIP3 H274169 6.947 8.145 5.139 1.8864 -0.2340 0.9703 39199TIP3 OH274170 1.446 5.299 4.087 -0.7395 -0.0943 0.2792 39199TIP3 H174171 1.494 5.272 4.009 0.0793 1.3801 0.2256 39199TIP3 H274172 1.498 5.266 4.160 -0.4557 0.1973 0.2099 39200TIP3 OH274173 8.431 10.855 11.506 -0.5385 -0.3308 -0.4719 39200TIP3 H174174 8.339 10.876 11.521 -0.0791 1.2345 0.3866 39200TIP3 H274175 8.446 10.877 11.414 -0.6979 0.7922 -0.2452 39201TIP3 OH274176 8.472 3.040 1.818 -0.0441 0.8754 -0.3123 39201TIP3 H174177 8.396 3.095 1.838 0.7766 2.7917 -2.1103 39201TIP3 H274178 8.457 3.009 1.729 -0.4540 -1.9196 0.6088 39202TIP3 OH274179 0.296 3.842 13.037 0.1436 0.5378 -0.4935 39202TIP3 H174180 0.381 3.863 12.996 -0.3379 1.6483 -0.9755 39202TIP3 H274181 0.272 3.757 13.000 0.2335 1.0259 -1.7201 39203TIP3 OH274182 10.408 8.348 3.297 0.0319 0.8178 0.8482 39203TIP3 H174183 10.475 8.280 3.286 -1.3318 -0.2814 -1.5403 39203TIP3 H274184 10.335 8.303 3.339 -0.6411 0.9102 -0.1621 39204TIP3 OH274185 10.579 5.334 13.289 -0.5565 -0.4057 -0.1091 39204TIP3 H174186 10.516 5.381 13.234 -2.0119 -2.7615 -0.5898 39204TIP3 H274187 10.611 5.399 13.350 -1.1125 1.6159 -1.8477 39205TIP3 OH274188 3.426 5.298 1.843 0.0694 0.1768 0.2851 39205TIP3 H174189 3.498 5.250 1.804 0.7265 -0.1365 1.8149 39205TIP3 H274190 3.432 5.279 1.937 -0.5394 2.0563 0.7492 39206TIP3 OH274191 6.544 2.938 4.284 0.3468 -0.1871 0.2376 39206TIP3 H174192 6.465 2.957 4.335 0.9717 1.7771 0.5669 39206TIP3 H274193 6.516 2.944 4.193 -0.0761 -0.4389 0.3476 39207TIP3 OH274194 10.695 6.743 3.862 -0.0924 -0.1273 -0.1129 39207TIP3 H174195 10.698 6.721 3.768 -1.8963 0.2902 -0.3115 39207TIP3 H274196 10.653 6.667 3.902 0.4521 -0.1969 0.3333 39208TIP3 OH274197 9.235 7.027 4.181 0.2202 0.0755 -0.1438 39208TIP3 H174198 9.140 7.027 4.193 0.1959 1.0916 -0.2531 39208TIP3 H274199 9.266 7.100 4.235 0.6933 1.1157 -1.7349 39209TIP3 OH274200 4.075 6.765 12.902 -0.0880 -0.3016 0.1305 39209TIP3 H174201 4.160 6.771 12.945 1.5977 -1.2210 -2.8422 39209TIP3 H274202 4.068 6.846 12.852 -0.9328 -0.2915 0.2498 39210TIP3 OH274203 8.469 5.098 1.207 -0.5330 0.9936 0.1600 39210TIP3 H174204 8.423 5.021 1.173 -1.6102 1.4982 0.4685 39210TIP3 H274205 8.503 5.141 1.128 -2.1765 1.6215 -0.2431 39211TIP3 OH274206 11.082 11.234 3.623 -0.0316 0.0744 -0.3345 39211TIP3 H174207 11.033 11.316 3.611 0.4203 0.6870 1.6562 39211TIP3 H274208 11.018 11.174 3.662 0.1181 0.0699 -0.0938 39212TIP3 OH274209 2.796 2.249 3.370 -0.2040 -0.3055 0.2003 39212TIP3 H174210 2.789 2.342 3.352 -0.3377 -0.5005 -0.8189 39212TIP3 H274211 2.793 2.242 3.466 -3.0671 0.4913 0.2435 39213TIP3 OH274212 9.492 4.477 9.688 -0.0351 -0.3629 -0.2541 39213TIP3 H174213 9.411 4.505 9.647 -1.0336 0.0560 1.8692 39213TIP3 H274214 9.553 4.549 9.675 -1.4031 1.3022 1.8515 39214TIP3 OH274215 10.148 5.921 2.609 0.6347 0.3530 0.4329 39214TIP3 H174216 10.212 5.850 2.618 -1.1480 -1.0242 4.0657 39214TIP3 H274217 10.071 5.879 2.569 0.0891 0.6068 1.2023 39215TIP3 OH274218 9.028 7.585 12.592 -0.4662 0.0691 -0.1988 39215TIP3 H174219 8.992 7.537 12.667 -2.2956 0.9155 -0.4774 39215TIP3 H274220 8.955 7.589 12.530 0.7835 0.0494 -1.7187 39216TIP3 OH274221 8.239 8.523 2.093 -0.1729 0.2106 -0.2397 39216TIP3 H174222 8.151 8.556 2.113 -0.4318 -1.0766 0.9415 39216TIP3 H274223 8.233 8.429 2.109 1.5200 0.1483 0.1968 39217TIP3 OH274224 0.979 10.888 0.327 0.1015 -0.8711 0.3220 39217TIP3 H174225 0.905 10.914 0.383 0.0220 1.3746 -0.7354 39217TIP3 H274226 1.053 10.879 0.388 0.0670 1.7107 0.8739 39218TIP3 OH274227 7.659 3.928 3.835 0.0603 -0.4331 0.2882 39218TIP3 H174228 7.600 3.855 3.854 1.8316 -1.4104 2.4858 39218TIP3 H274229 7.737 3.886 3.798 0.2899 0.6132 -0.4594 39219TIP3 OH274230 8.562 4.885 1.556 0.4134 -0.3274 -0.2399 39219TIP3 H174231 8.508 4.939 1.498 0.0633 0.5444 0.8746 39219TIP3 H274232 8.511 4.876 1.636 1.1376 -1.0322 0.1605 39220TIP3 OH274233 5.667 5.684 2.402 0.6327 0.0974 -0.2488 39220TIP3 H174234 5.674 5.603 2.352 -0.7476 0.0889 -0.4605 39220TIP3 H274235 5.712 5.666 2.485 2.2581 -0.1453 -1.1479 39221TIP3 OH274236 1.163 1.856 2.657 0.3361 -1.0880 0.9000 39221TIP3 H174237 1.151 1.949 2.674 1.9201 -0.1779 -2.2118 39221TIP3 H274238 1.257 1.842 2.669 -0.1109 -2.8145 3.1211 39222TIP3 OH274239 5.115 7.494 3.362 0.2013 0.8045 -0.7808 39222TIP3 H174240 5.070 7.415 3.331 0.3497 1.0356 -1.6092 39222TIP3 H274241 5.044 7.550 3.394 0.0075 0.7239 -1.0655 39223TIP3 OH274242 0.852 7.119 5.254 0.5593 -0.4268 -0.0927 39223TIP3 H174243 0.817 7.085 5.172 -0.4290 -0.2569 0.2460 39223TIP3 H274244 0.837 7.214 5.250 -1.8117 -0.6675 1.3200 39224TIP3 OH274245 5.678 2.074 2.152 0.1779 0.3200 -0.0727 39224TIP3 H174246 5.601 2.111 2.195 1.6732 1.1989 2.0485 39224TIP3 H274247 5.643 2.010 2.091 -2.2318 0.7908 0.7083 39225TIP3 OH274248 1.276 0.896 0.893 -0.3084 0.1094 0.1668 39225TIP3 H174249 1.315 0.960 0.952 0.2726 -0.2354 0.1637 39225TIP3 H274250 1.210 0.851 0.946 -1.6497 1.5641 -0.1788 39226TIP3 OH274251 6.190 3.226 2.847 -0.1771 0.1016 -0.2508 39226TIP3 H174252 6.118 3.223 2.910 -1.9436 0.2027 -2.1865 39226TIP3 H274253 6.201 3.135 2.818 0.3821 0.1103 -0.0831 39227TIP3 OH274254 1.975 7.336 0.182 0.2657 -0.4712 0.2899 39227TIP3 H174255 1.902 7.280 0.157 0.1989 -0.1002 -0.3688 39227TIP3 H274256 1.966 7.346 0.277 -1.5079 0.9161 0.0164 39228TIP3 OH274257 0.746 10.248 2.372 -0.8576 0.3002 -0.3995 39228TIP3 H174258 0.766 10.277 2.283 -0.9138 1.1023 -0.1503 39228TIP3 H274259 0.823 10.273 2.423 -0.9529 0.1082 -0.1589 39229TIP3 OH274260 3.253 7.489 2.302 0.3049 -0.0112 0.3779 39229TIP3 H174261 3.189 7.425 2.269 0.6775 -1.3903 2.1467 39229TIP3 H274262 3.229 7.571 2.260 0.1470 -1.3820 -2.4820 39230TIP3 OH274263 9.323 3.390 0.161 0.6310 0.0562 -0.4445 39230TIP3 H174264 9.331 3.348 0.075 -1.2106 0.0665 -0.6658 39230TIP3 H274265 9.248 3.346 0.202 1.6183 -0.0978 1.2657 39231TIP3 OH274266 9.195 9.379 12.079 0.0371 -0.3568 -0.1345 39231TIP3 H174267 9.139 9.440 12.030 -0.0076 0.1463 0.5409 39231TIP3 H274268 9.273 9.429 12.100 -0.2058 -0.3814 0.8454 39232TIP3 OH274269 10.944 5.853 4.650 0.0841 -0.0170 0.0219 39232TIP3 H174270 10.879 5.903 4.600 -1.3319 -1.8151 -0.0464 39232TIP3 H274271 10.917 5.863 4.741 0.3017 0.0061 0.0853 39233TIP3 OH274272 5.316 2.839 3.662 0.2867 0.3367 -0.1171 39233TIP3 H174273 5.337 2.845 3.568 0.3150 1.0802 -0.0696 39233TIP3 H274274 5.319 2.930 3.693 0.1099 0.1124 0.5703 39234TIP3 OH274275 2.073 0.979 0.097 -0.2659 0.1503 0.6471 39234TIP3 H174276 2.090 0.920 0.170 0.3835 -0.0199 0.3604 39234TIP3 H274277 1.978 0.995 0.101 -0.6022 -1.5361 0.2676 39235TIP3 OH274278 8.146 4.411 3.304 0.0260 0.0678 0.7465 39235TIP3 H174279 8.182 4.354 3.372 -1.2964 1.3843 2.6310 39235TIP3 H274280 8.200 4.490 3.307 2.4551 -1.2310 -2.4870 39236TIP3 OH274281 9.413 0.657 1.506 -0.9014 0.2812 0.4420 39236TIP3 H174282 9.332 0.617 1.536 -2.7022 2.6225 -0.9716 39236TIP3 H274283 9.430 0.727 1.568 -1.7706 1.8180 -0.9911 39237TIP3 OH274284 3.837 8.366 12.603 0.1482 -0.0772 0.4582 39237TIP3 H174285 3.802 8.428 12.666 2.3899 1.1053 0.6452 39237TIP3 H274286 3.825 8.408 12.518 0.9057 0.2374 0.5039 39238TIP3 OH274287 5.558 9.755 1.319 -0.0167 0.2705 -0.3416 39238TIP3 H174288 5.578 9.760 1.225 0.2820 -0.5837 -0.3324 39238TIP3 H274289 5.642 9.772 1.362 -0.2948 1.3462 -0.2110 39239TIP3 OH274290 6.812 9.890 13.063 -0.0325 -0.2740 0.6101 39239TIP3 H174291 6.740 9.908 13.002 2.1893 2.6377 -1.4603 39239TIP3 H274292 6.772 9.841 13.134 -3.3405 -1.6861 -1.9508 39240TIP3 OH274293 2.166 5.704 11.889 0.1746 0.3453 0.2869 39240TIP3 H174294 2.101 5.650 11.844 1.0363 0.5683 -1.3008 39240TIP3 H274295 2.118 5.783 11.914 -0.4890 -0.0778 0.3625 39241TIP3 OH274296 4.903 4.818 1.514 -0.0281 -0.0403 -0.1582 39241TIP3 H174297 4.875 4.738 1.469 -0.6486 0.3231 -0.4315 39241TIP3 H274298 4.994 4.830 1.487 -0.0602 -0.4207 -0.4483 39242TIP3 OH274299 10.158 2.815 13.027 -0.0853 0.1726 -0.1372 39242TIP3 H174300 10.237 2.816 13.081 0.4043 -0.6155 -0.8058 39242TIP3 H274301 10.187 2.851 12.943 0.4395 -3.0440 -1.4733 39243TIP3 OH274302 1.974 1.496 11.869 -0.3475 0.1013 0.0966 39243TIP3 H174303 1.966 1.562 11.937 1.0129 -1.2603 1.6619 39243TIP3 H274304 1.891 1.450 11.870 -0.7991 0.8857 -0.0726 39244TIP3 OH274305 4.313 2.302 4.091 1.2176 -0.3339 -0.0381 39244TIP3 H174306 4.349 2.390 4.103 1.8023 -0.5859 0.1286 39244TIP3 H274307 4.238 2.298 4.149 -0.1048 0.7536 -1.5693 39245TIP3 OH274308 10.412 7.926 3.526 -0.0963 0.2863 -0.3112 39245TIP3 H174309 10.393 7.882 3.443 1.4180 0.1856 -0.6217 39245TIP3 H274310 10.385 7.863 3.592 1.8930 -1.1230 -0.7468 39246TIP3 OH274311 7.167 7.015 4.470 -0.2178 -0.1622 -0.1122 39246TIP3 H174312 7.096 7.067 4.508 0.1410 -0.8714 1.6389 39246TIP3 H274313 7.193 6.955 4.540 0.3783 -1.6893 -1.5683 39247TIP3 OH274314 8.678 4.776 2.904 -0.0565 0.6165 0.4515 39247TIP3 H174315 8.763 4.751 2.941 1.0520 1.6267 -1.2810 39247TIP3 H274316 8.677 4.871 2.908 -0.4978 0.6824 -0.8260 39248TIP3 OH274317 3.381 11.570 0.481 -0.8908 0.3211 0.1247 39248TIP3 H174318 3.398 11.597 0.391 -1.5881 -2.9406 -1.0970 39248TIP3 H274319 3.468 11.568 0.522 -0.6360 2.4796 -0.1815 39249TIP3 OH274320 4.258 6.326 0.440 -0.7000 -0.7035 -0.1052 39249TIP3 H174321 4.191 6.258 0.440 -1.0239 -0.4186 1.5427 39249TIP3 H274322 4.215 6.403 0.476 0.2570 -0.2438 0.0952 39250TIP3 OH274323 0.348 8.601 3.074 -0.1207 0.2414 -0.3410 39250TIP3 H174324 0.438 8.630 3.063 0.1078 -1.3007 -4.0891 39250TIP3 H274325 0.356 8.519 3.123 0.4055 0.5357 0.0783 39251TIP3 OH274326 10.740 11.592 2.234 -0.0541 -0.5773 0.1834 39251TIP3 H174327 10.781 11.511 2.264 1.8602 -0.0842 -0.8829 39251TIP3 H274328 10.739 11.585 2.138 -0.8199 0.2165 0.1211 39252TIP3 OH274329 7.889 7.481 3.758 -0.1189 -0.2607 -0.5750 39252TIP3 H174330 7.868 7.551 3.696 0.8882 -1.0449 -1.8829 39252TIP3 H274331 7.944 7.522 3.824 0.7367 0.1411 -1.5079 39253TIP3 OH274332 2.891 8.572 0.512 0.0069 -0.0119 -0.7142 39253TIP3 H174333 2.805 8.593 0.548 -0.2681 0.0340 -1.3684 39253TIP3 H274334 2.952 8.584 0.584 -0.4951 0.2973 -0.3392 39254TIP3 OH274335 8.360 6.869 2.625 0.4548 -0.1377 0.0210 39254TIP3 H174336 8.316 6.936 2.677 1.7146 1.8094 -1.2729 39254TIP3 H274337 8.348 6.897 2.534 0.0578 -2.3209 -0.6512 39255TIP3 OH274338 4.554 9.904 5.157 0.3770 0.0153 -0.0605 39255TIP3 H174339 4.489 9.913 5.227 -0.1928 0.4693 -0.6332 39255TIP3 H274340 4.579 9.812 5.159 -3.1086 -1.1621 -2.2288 39256TIP3 OH274341 7.126 8.477 1.568 0.2201 0.6136 0.9089 39256TIP3 H174342 7.196 8.541 1.553 2.0120 -1.6079 -1.1817 39256TIP3 H274343 7.159 8.423 1.640 -0.7983 1.3248 1.9476 39257TIP3 OH274344 10.644 5.116 0.031 0.0546 -0.4509 0.0214 39257TIP3 H174345 10.722 5.071 -0.003 -0.5603 -1.8484 0.3654 39257TIP3 H274346 10.666 5.136 0.122 0.4036 0.1329 -0.1859 39258TIP3 OH274347 8.462 11.512 12.987 0.9862 -0.2796 -0.2348 39258TIP3 H174348 8.473 11.557 12.904 -0.8951 0.4302 -0.1461 39258TIP3 H274349 8.428 11.426 12.964 1.3252 -0.4228 -0.2204 39259TIP3 OH274350 10.232 7.443 1.587 -0.0306 -0.3262 -0.0784 39259TIP3 H174351 10.311 7.423 1.637 0.0104 2.3927 1.1005 39259TIP3 H274352 10.164 7.457 1.653 -0.7369 0.3041 -0.9150 39260TIP3 OH274353 7.899 5.377 0.050 -0.0342 0.0028 -0.3999 39260TIP3 H174354 7.830 5.324 0.090 0.4261 -0.5433 -0.3217 39260TIP3 H274355 7.886 5.366 -0.045 -0.6929 0.7367 -0.4012 39261TIP3 OH274356 3.667 1.392 1.849 0.6304 -0.2049 0.2204 39261TIP3 H174357 3.577 1.384 1.816 0.6373 0.7477 -0.0734 39261TIP3 H274358 3.661 1.459 1.918 1.0509 -0.3955 0.4430 39262TIP3 OH274359 7.034 4.757 4.473 0.1637 0.2868 -0.8222 39262TIP3 H174360 6.949 4.725 4.444 -0.5585 0.1361 1.3012 39262TIP3 H274361 7.021 4.852 4.484 -0.4276 0.0103 1.4693 39263TIP3 OH274362 3.475 5.129 12.840 0.0504 0.8360 0.1062 39263TIP3 H174363 3.468 5.156 12.749 0.0859 0.7020 0.0634 39263TIP3 H274364 3.384 5.123 12.870 0.0600 2.7618 0.6475 39264TIP3 OH274365 10.555 3.320 0.157 -0.8812 -0.2387 -0.2789 39264TIP3 H174366 10.614 3.355 0.224 -2.6945 -1.7948 2.3289 39264TIP3 H274367 10.613 3.277 0.094 0.8427 -0.1985 1.2008 39265TIP3 OH274368 2.116 7.082 4.062 0.2295 0.3483 0.3357 39265TIP3 H174369 2.200 7.114 4.030 1.0851 -1.6265 0.4227 39265TIP3 H274370 2.072 7.047 3.984 0.4457 -0.5606 0.6058 39266TIP3 OH274371 5.384 3.601 4.718 0.1843 -0.0629 -0.2501 39266TIP3 H174372 5.421 3.514 4.704 1.2335 0.0907 1.3587 39266TIP3 H274373 5.301 3.585 4.762 -0.0056 -0.2692 -0.6766 39267TIP3 OH274374 10.569 2.806 3.944 -0.4327 0.2167 -0.1622 39267TIP3 H174375 10.597 2.849 4.026 -0.2259 -1.6457 0.7981 39267TIP3 H274376 10.649 2.767 3.910 -0.4440 1.2996 -1.5022 39268TIP3 OH274377 10.975 7.397 3.757 -0.3904 0.1022 0.5304 39268TIP3 H174378 11.000 7.305 3.760 -1.1272 -0.1410 -0.2283 39268TIP3 H274379 10.890 7.400 3.801 -1.5723 -0.0476 -1.5890 39269TIP3 OH274380 5.052 6.819 2.542 -0.1656 -0.3128 0.4503 39269TIP3 H174381 5.048 6.769 2.624 -2.2823 -1.0137 -0.0021 39269TIP3 H274382 4.960 6.831 2.518 0.3667 -1.7465 -2.7852 39270TIP3 OH274383 0.593 3.458 1.483 0.0146 0.5733 0.3930 39270TIP3 H174384 0.557 3.523 1.422 -3.0023 -1.8293 -0.6314 39270TIP3 H274385 0.524 3.445 1.547 0.7240 -1.2650 0.8507 39271TIP3 OH274386 7.689 5.080 1.038 0.5716 0.2671 -0.0668 39271TIP3 H174387 7.629 5.148 1.068 0.3306 0.2586 -0.5222 39271TIP3 H274388 7.634 5.018 0.991 1.0388 0.6881 -1.2131 39272TIP3 OH274389 5.598 3.858 3.723 -0.3088 -0.2892 -0.2318 39272TIP3 H174390 5.593 3.827 3.814 0.4227 -0.3141 -0.1925 39272TIP3 H274391 5.692 3.860 3.704 -0.3151 1.7436 -0.2887 39273TIP3 OH274392 9.050 3.435 2.104 0.3801 -0.6338 -0.7342 39273TIP3 H174393 9.003 3.499 2.051 0.3419 -0.6305 -0.6965 39273TIP3 H274394 9.084 3.372 2.041 2.8688 0.9465 -1.1147 39274TIP3 OH274395 11.086 0.424 3.594 -0.0033 -0.0938 0.1456 39274TIP3 H174396 11.177 0.445 3.572 0.2655 0.8818 1.9819 39274TIP3 H274397 11.080 0.441 3.688 -1.5030 -2.3211 0.5120 39275TIP3 OH274398 8.583 5.217 3.852 -0.0541 -0.0336 -0.2847 39275TIP3 H174399 8.522 5.262 3.910 -0.7217 0.1657 -1.1247 39275TIP3 H274400 8.657 5.194 3.908 -1.3289 -1.2011 1.0092 39276TIP3 OH274401 6.687 2.291 1.615 -0.0259 0.5047 -0.1190 39276TIP3 H174402 6.764 2.277 1.560 2.3544 1.2957 2.7169 39276TIP3 H274403 6.691 2.384 1.638 -2.8302 0.9680 -1.1482 39277TIP3 OH274404 10.902 5.876 1.050 0.3534 -0.1898 -0.6577 39277TIP3 H174405 10.978 5.882 1.109 1.7597 1.6054 -2.5226 39277TIP3 H274406 10.926 5.929 0.974 -2.6394 0.0709 -1.5314 39278TIP3 OH274407 3.426 4.315 1.689 -0.0617 -0.8775 -0.2269 39278TIP3 H174408 3.505 4.284 1.733 0.3977 -0.9228 -1.0649 39278TIP3 H274409 3.454 4.334 1.600 -1.0328 -1.0256 -0.5766 39279TIP3 OH274410 1.938 4.334 12.404 -0.7399 -0.3919 0.1729 39279TIP3 H174411 1.847 4.364 12.401 -0.5199 0.2245 -0.9760 39279TIP3 H274412 1.977 4.384 12.475 -1.2165 -0.4223 0.4612 39280TIP3 OH274413 7.858 11.583 4.778 0.2091 0.7039 0.4361 39280TIP3 H174414 7.890 11.637 4.705 -0.1503 1.2560 0.6853 39280TIP3 H274415 7.908 11.502 4.771 1.7196 1.5633 0.8405 39281TIP3 OH274416 10.734 4.724 2.560 0.1574 -0.2179 -0.6109 39281TIP3 H174417 10.709 4.709 2.468 0.8628 0.9434 -1.0133 39281TIP3 H274418 10.754 4.637 2.593 -1.3651 -0.8174 -1.1683 39282TIP3 OH274419 10.083 10.783 11.499 0.1003 1.0585 -0.0590 39282TIP3 H174420 10.035 10.842 11.557 0.3267 0.5676 0.6410 39282TIP3 H274421 10.172 10.818 11.498 0.1412 0.9571 0.0396 39283TIP3 OH274422 10.784 0.540 3.039 -0.4328 0.4137 0.9391 39283TIP3 H174423 10.748 0.600 2.974 0.9569 1.3509 0.9834 39283TIP3 H274424 10.799 0.459 2.991 -1.7159 0.2911 0.7177 39284TIP3 OH274425 7.685 4.715 5.150 0.3257 -0.5267 0.4242 39284TIP3 H174426 7.617 4.696 5.086 0.5668 0.9959 -0.3278 39284TIP3 H274427 7.759 4.659 5.125 0.0815 -0.6503 -0.0236 39285TIP3 OH274428 8.778 2.369 12.083 -0.0663 -0.1163 -0.1588 39285TIP3 H174429 8.808 2.381 11.993 -0.0966 -0.1202 -0.1694 39285TIP3 H274430 8.849 2.405 12.136 0.2144 -0.6407 -0.1690 39286TIP3 OH274431 8.287 4.937 11.797 0.2936 0.1190 0.3861 39286TIP3 H174432 8.232 4.863 11.822 -0.2523 1.3965 3.3093 39286TIP3 H274433 8.372 4.898 11.777 0.0606 -1.3093 2.0065 39287TIP3 OH274434 9.899 4.281 4.197 0.1195 0.7390 -0.0103 39287TIP3 H174435 9.850 4.236 4.267 -0.6508 0.1658 -0.9006 39287TIP3 H274436 9.920 4.366 4.235 -0.2133 0.4064 0.9628 39288TIP3 OH274437 6.841 0.893 9.350 0.0778 -0.4686 -0.1675 39288TIP3 H174438 6.803 0.816 9.393 -1.7703 0.3768 -0.1735 39288TIP3 H274439 6.856 0.866 9.260 0.1964 -1.0574 0.0284 39289TIP3 OH274440 3.937 0.787 2.123 -0.4456 -0.6065 -0.9210 39289TIP3 H174441 3.848 0.772 2.093 -0.6054 0.0611 -0.7969 39289TIP3 H274442 3.944 0.735 2.203 -1.6135 1.3944 0.5719 39290TIP3 OH274443 6.646 5.475 0.748 -0.0370 0.4649 0.2339 39290TIP3 H174444 6.659 5.563 0.713 -1.8029 0.7546 0.2080 39290TIP3 H274445 6.569 5.482 0.804 -0.4370 -1.1333 -0.0430 39291TIP3 OH274446 10.947 7.586 2.552 -0.6643 0.0148 -0.0227 39291TIP3 H174447 10.986 7.510 2.595 0.4183 0.6480 0.1697 39291TIP3 H274448 10.871 7.552 2.505 -0.4079 -1.1096 0.3615 39292TIP3 OH274449 1.521 5.223 2.909 -0.6569 0.7328 -0.6211 39292TIP3 H174450 1.585 5.288 2.879 -1.1713 0.7254 -1.8083 39292TIP3 H274451 1.525 5.153 2.843 -0.7360 -0.0248 0.1667 39293TIP3 OH274452 8.990 1.695 1.833 0.3102 0.5829 0.7690 39293TIP3 H174453 9.053 1.761 1.804 0.3774 0.0234 -0.3807 39293TIP3 H274454 9.023 1.613 1.796 -0.6739 0.1611 0.8119 39294TIP3 OH274455 9.859 0.304 3.560 -0.0017 0.2939 -1.0467 39294TIP3 H174456 9.813 0.229 3.522 -0.2519 0.0021 -0.1823 39294TIP3 H274457 9.830 0.307 3.651 0.5310 1.0277 -0.8902 39295TIP3 OH274458 10.922 7.419 2.021 -0.1805 -0.0632 0.1370 39295TIP3 H174459 10.874 7.344 2.055 0.8801 -0.2355 1.3242 39295TIP3 H274460 10.863 7.494 2.035 -1.4812 -0.6972 -1.5776 39296TIP3 OH274461 11.311 2.462 10.451 -0.3824 -0.0156 0.0141 39296TIP3 H174462 11.273 2.395 10.508 0.7978 -1.3298 -0.7129 39296TIP3 H274463 11.395 2.426 10.423 -0.1985 1.3124 -1.2622 39297TIP3 OH274464 11.047 3.732 10.932 -0.0944 0.1288 -0.1645 39297TIP3 H174465 11.065 3.826 10.932 -1.9553 0.5296 -0.4453 39297TIP3 H274466 10.994 3.718 11.011 0.0837 -0.6807 -0.1777 39298TIP3 OH274467 3.874 7.631 12.837 0.1314 -0.4257 -0.2601 39298TIP3 H174468 3.957 7.603 12.798 -0.6075 -0.6406 -1.7181 39298TIP3 H274469 3.809 7.621 12.767 -1.2252 -0.7129 0.9929 39299TIP3 OH274470 5.708 2.390 13.595 -0.3155 0.3447 -0.4619 39299TIP3 H174471 5.660 2.439 13.529 -0.6951 -1.6400 -1.7372 39299TIP3 H274472 5.683 2.298 13.581 1.8288 -0.4706 0.5451 39300TIP3 OH274473 11.023 3.230 1.635 0.0112 0.1427 0.2106 39300TIP3 H174474 10.941 3.254 1.591 -0.5403 0.1464 1.1906 39300TIP3 H274475 11.031 3.294 1.706 -0.6462 -1.4953 1.8843 39301TIP3 OH274476 9.566 6.194 3.509 0.4307 -0.4596 -0.3944 39301TIP3 H174477 9.647 6.226 3.470 0.3640 1.7405 1.1140 39301TIP3 H274478 9.566 6.228 3.598 -1.6893 -1.2237 -0.0253 39302TIP3 OH274479 9.272 6.790 0.906 0.3877 -0.1332 -0.1662 39302TIP3 H174480 9.339 6.828 0.962 -1.6947 1.4717 1.4203 39302TIP3 H274481 9.207 6.755 0.967 -0.1634 -1.7812 -1.6250 39303TIP3 OH274482 4.015 9.733 2.571 -0.4148 -0.5817 -0.0402 39303TIP3 H174483 4.070 9.810 2.554 1.4249 -1.7590 0.2883 39303TIP3 H274484 4.001 9.734 2.665 0.7246 -1.3441 0.1486 39304TIP3 OH274485 0.381 5.155 4.072 0.0474 0.2581 -0.6879 39304TIP3 H174486 0.476 5.159 4.062 0.0079 -0.0302 -1.2024 39304TIP3 H274487 0.357 5.242 4.105 0.5153 0.2489 -0.3106 39305TIP3 OH274488 4.663 2.502 3.589 0.1732 -0.5971 0.0984 39305TIP3 H174489 4.640 2.473 3.677 0.0260 -0.2491 0.1713 39305TIP3 H274490 4.630 2.591 3.583 -0.6062 -0.9270 -0.6196 39306TIP3 OH274491 2.373 2.482 4.961 -0.2103 0.1661 0.4414 39306TIP3 H174492 2.356 2.576 4.960 -0.3209 0.1466 -0.5231 39306TIP3 H274493 2.469 2.476 4.966 -0.2604 0.3056 1.8816 39307TIP3 OH274494 7.437 6.162 2.170 0.4892 -0.1117 -0.8440 39307TIP3 H174495 7.525 6.124 2.174 0.4147 -0.3657 -1.4023 39307TIP3 H274496 7.448 6.243 2.120 0.9399 1.5382 1.7480 39308TIP3 OH274497 11.351 10.273 2.163 -0.3936 -0.2302 -0.2359 39308TIP3 H174498 11.319 10.183 2.161 0.9183 -0.7251 -2.3763 39308TIP3 H274499 11.401 10.279 2.244 0.7280 -1.9297 -0.7419 39309TIP3 OH274500 11.257 9.005 2.338 -0.1362 0.5966 -0.4474 39309TIP3 H174501 11.233 9.048 2.255 0.3067 -0.9501 -1.4314 39309TIP3 H274502 11.328 9.057 2.373 -0.5619 1.4749 -0.8568 39310TIP3 OH274503 1.174 4.929 0.948 0.0618 0.2161 -0.0192 39310TIP3 H174504 1.149 4.973 1.029 2.3629 -0.8231 1.3413 39310TIP3 H274505 1.163 4.836 0.966 1.1830 -0.0573 -0.6706 39311TIP3 OH274506 2.982 4.201 3.189 -0.2032 -0.0276 -0.6692 39311TIP3 H174507 3.033 4.125 3.160 -2.8255 -1.3268 -2.2455 39311TIP3 H274508 2.962 4.183 3.281 -0.1352 -0.8668 -0.8078 39312TIP3 OH274509 8.602 1.029 2.064 0.0720 0.2582 0.6492 39312TIP3 H174510 8.558 1.114 2.065 0.4161 0.4591 -0.3914 39312TIP3 H274511 8.652 1.028 1.982 -0.5815 -1.2785 0.2171 39313TIP3 OH274512 10.104 7.191 4.062 -0.5421 -0.3524 0.4988 39313TIP3 H174513 10.079 7.267 4.114 0.2909 1.1641 -1.2302 39313TIP3 H274514 10.200 7.192 4.060 -0.5370 -0.8400 -0.3923 39314TIP3 OH274515 9.039 5.214 4.845 0.1907 -0.3022 -0.3243 39314TIP3 H174516 8.947 5.187 4.852 0.3027 -0.6905 -0.3585 39314TIP3 H274517 9.035 5.309 4.834 -0.1517 -0.1232 1.1529 39315TIP3 OH274518 0.060 2.106 4.057 0.6231 0.0270 -0.3949 39315TIP3 H174519 0.002 2.181 4.066 1.0155 0.4052 -0.9105 39315TIP3 H274520 0.053 2.060 4.140 0.5338 0.7528 0.0078 39316TIP3 OH274521 7.012 11.372 3.267 -0.0333 0.1187 -0.6957 39316TIP3 H174522 6.919 11.387 3.284 -0.4334 -0.9044 -1.8078 39316TIP3 H274523 7.057 11.433 3.325 -1.2581 -1.8387 2.5377 39317TIP3 OH274524 6.144 8.955 3.453 -0.3756 -0.1133 -0.0693 39317TIP3 H174525 6.167 8.992 3.538 0.3769 -1.2846 0.2430 39317TIP3 H274526 6.208 8.992 3.393 -0.1240 -0.2777 0.0974 39318TIP3 OH274527 10.295 11.359 4.196 0.0322 -0.2106 -0.4528 39318TIP3 H174528 10.246 11.365 4.115 -0.4318 0.6856 -0.1169 39318TIP3 H274529 10.243 11.408 4.260 1.5152 1.0806 -0.1768 39319TIP3 OH274530 10.410 4.588 3.876 0.3031 0.3018 -0.2010 39319TIP3 H174531 10.401 4.668 3.927 -0.8823 0.6382 -0.8929 39319TIP3 H274532 10.476 4.610 3.810 -0.1322 0.7787 -0.4891 39320TIP3 OH274533 6.779 0.494 1.120 -0.1759 0.2898 -0.5979 39320TIP3 H174534 6.776 0.493 1.216 -2.5425 -1.0588 -0.6168 39320TIP3 H274535 6.862 0.451 1.098 1.0795 1.8488 0.7989 39321TIP3 OH274536 9.654 1.489 11.687 0.3759 0.5940 -0.4767 39321TIP3 H174537 9.705 1.443 11.620 0.4503 0.0098 -0.0329 39321TIP3 H274538 9.603 1.420 11.729 0.9893 0.7964 0.6585 39322TIP3 OH274539 4.805 4.103 1.892 -0.4935 0.2237 0.0235 39322TIP3 H174540 4.726 4.054 1.868 0.3761 -0.3591 -1.8480 39322TIP3 H274541 4.862 4.038 1.933 1.6749 -1.2454 -4.6336 39323TIP3 OH274542 8.886 4.526 3.049 0.1953 -0.2701 -0.0956 39323TIP3 H174543 8.884 4.477 3.131 -0.0988 -0.4210 -0.1899 39323TIP3 H274544 8.952 4.594 3.063 -1.6836 1.4000 1.2319 39324TIP3 OH274545 11.647 0.222 5.043 -0.3296 -0.1386 0.1693 39324TIP3 H174546 11.599 0.287 4.991 -0.8271 1.4594 2.4651 39324TIP3 H274547 11.578 0.167 5.081 0.0849 -2.0531 -1.6905 39325TIP3 OH274548 6.882 6.467 3.176 -0.2292 0.3244 0.0460 39325TIP3 H174549 6.915 6.534 3.237 -0.2575 1.3166 -0.9853 39325TIP3 H274550 6.960 6.439 3.128 -0.6065 1.6528 -1.4251 39326TIP3 OH274551 6.211 2.566 0.018 1.0283 0.2530 0.0519 39326TIP3 H174552 6.202 2.519 -0.066 -0.3813 1.4088 -0.4947 39326TIP3 H274553 6.261 2.506 0.074 -1.3904 -2.3139 -0.3148 39327TIP3 OH274554 2.156 11.489 3.524 0.4602 0.0107 0.3197 39327TIP3 H174555 2.159 11.584 3.512 0.6845 -0.2752 -2.3904 39327TIP3 H274556 2.064 11.471 3.545 0.3635 0.7853 0.6314 39328TIP3 OH274557 4.000 1.501 3.201 0.6240 0.5687 -0.4178 39328TIP3 H174558 4.027 1.495 3.110 0.2573 -0.3344 -0.4766 39328TIP3 H274559 3.914 1.459 3.204 0.5763 0.7005 0.3221 39329TIP3 OH274560 9.342 3.546 10.408 0.2262 -0.4565 0.0817 39329TIP3 H174561 9.424 3.596 10.404 0.9952 -1.7200 -0.9211 39329TIP3 H274562 9.364 3.461 10.368 -1.9234 -0.3365 -1.5590 39330TIP3 OH274563 9.418 10.730 0.038 0.0354 -0.0959 0.1228 39330TIP3 H174564 9.377 10.754 0.121 -1.9112 0.3371 -0.9119 39330TIP3 H274565 9.369 10.779 -0.028 1.8186 -0.1034 -1.2647 39331TIP3 OH274566 4.698 3.989 12.568 -0.6753 -0.0973 -0.3665 39331TIP3 H174567 4.661 3.952 12.488 -0.7894 -0.4215 -0.1681 39331TIP3 H274568 4.750 4.063 12.539 -0.5391 -0.3475 -0.7665 39332TIP3 OH274569 1.680 1.587 2.642 0.2950 -0.2693 0.1175 39332TIP3 H174570 1.727 1.668 2.657 1.1845 -0.4919 -1.3074 39332TIP3 H274571 1.664 1.551 2.729 -0.5250 1.6368 0.7959 39333TIP3 OH274572 6.465 5.579 1.153 -0.0974 -0.6122 0.0300 39333TIP3 H174573 6.410 5.571 1.232 -1.5275 -1.2844 -0.9915 39333TIP3 H274574 6.527 5.648 1.175 -2.4540 1.4848 0.6342 39334TIP3 OH274575 3.333 7.045 3.740 0.8055 -0.4307 -0.1299 39334TIP3 H174576 3.324 6.962 3.693 1.1629 1.2114 -3.4716 39334TIP3 H274577 3.397 7.095 3.687 0.9358 1.8131 1.9666 39335TIP3 OH274578 1.429 2.458 2.581 -0.4128 0.1373 0.4906 39335TIP3 H174579 1.443 2.475 2.488 1.6760 -1.5171 0.4281 39335TIP3 H274580 1.338 2.483 2.596 -1.1874 -0.6162 -2.2683 39336TIP3 OH274581 7.651 3.073 3.501 0.0187 0.2216 -0.4250 39336TIP3 H174582 7.565 3.032 3.500 -1.6487 3.3709 -0.2398 39336TIP3 H274583 7.679 3.068 3.593 -0.6602 0.4521 -0.2020 39337TIP3 OH274584 6.709 6.793 1.721 -0.1346 0.1001 0.2248 39337TIP3 H174585 6.804 6.806 1.731 -0.0856 -0.2500 0.2030 39337TIP3 H274586 6.671 6.877 1.747 0.2189 0.4875 -0.4827 39338TIP3 OH274587 9.114 3.169 2.345 -0.1590 -0.4471 0.3570 39338TIP3 H174588 9.158 3.233 2.400 -1.4712 0.5449 0.3017 39338TIP3 H274589 9.123 3.086 2.393 -0.7547 0.2757 1.7967 39339TIP3 OH274590 1.689 6.170 13.356 -0.2777 -0.4016 0.3523 39339TIP3 H174591 1.676 6.262 13.377 -3.5647 -0.3233 -1.3016 39339TIP3 H274592 1.612 6.126 13.394 1.0018 -2.4298 0.7570 39340TIP3 OH274593 6.351 3.947 0.992 -0.2993 0.2253 0.0140 39340TIP3 H174594 6.391 3.875 1.041 2.2102 1.8134 0.4744 39340TIP3 H274595 6.299 3.903 0.925 0.8551 -2.0372 0.4842 39341TIP3 OH274596 7.337 5.483 5.254 0.0659 -0.5040 -0.0303 39341TIP3 H174597 7.361 5.498 5.345 -0.5740 -3.1217 0.6436 39341TIP3 H274598 7.262 5.541 5.239 0.1471 -0.0919 1.0857 39342TIP3 OH274599 6.929 1.613 3.260 0.3157 0.3839 -0.5500 39342TIP3 H174600 7.003 1.593 3.318 -0.5084 -0.5571 0.2171 39342TIP3 H274601 6.928 1.541 3.198 -1.8112 -1.3941 1.3644 39343TIP3 OH274602 11.232 3.728 4.352 0.0800 -0.4320 0.2277 39343TIP3 H174603 11.222 3.673 4.430 2.2208 -1.6766 -0.2680 39343TIP3 H274604 11.204 3.671 4.279 -0.7441 0.2893 -0.0320 39344TIP3 OH274605 2.717 10.150 0.865 -0.2084 0.2121 0.3228 39344TIP3 H174606 2.744 10.128 0.954 -0.9005 1.0520 0.7562 39344TIP3 H274607 2.634 10.195 0.875 0.8471 2.5411 -0.5146 39345TIP3 OH274608 4.272 5.502 5.088 -0.1477 0.5368 0.1623 39345TIP3 H174609 4.180 5.521 5.075 -0.0210 -0.1074 -2.1410 39345TIP3 H274610 4.277 5.406 5.093 0.3812 0.5715 0.4685 39346TIP3 OH274611 1.569 1.751 4.237 0.0052 -0.2600 0.0732 39346TIP3 H174612 1.546 1.783 4.324 -0.6689 0.9455 -0.5238 39346TIP3 H274613 1.485 1.734 4.195 0.3173 -2.7577 0.2897 39347TIP3 OH274614 5.690 6.164 2.997 0.3262 -0.3049 0.3719 39347TIP3 H174615 5.691 6.184 3.091 -3.7491 2.3654 0.0983 39347TIP3 H274616 5.750 6.228 2.958 -0.2040 0.6071 0.9951 39348TIP3 OH274617 8.257 4.817 4.696 -0.0669 -0.8260 -0.6748 39348TIP3 H174618 8.194 4.763 4.650 0.3969 -0.7411 -1.4179 39348TIP3 H274619 8.331 4.758 4.713 -0.6806 -1.1712 0.9688 39349TIP3 OH274620 7.601 2.175 4.655 -0.1358 0.3338 -0.3067 39349TIP3 H174621 7.514 2.215 4.649 -0.1884 0.1788 -0.6046 39349TIP3 H274622 7.644 2.222 4.726 -0.5200 0.3025 -0.0475 39350TIP3 OH274623 11.526 10.343 2.357 0.2323 -0.2043 0.6708 39350TIP3 H174624 11.610 10.389 2.360 1.1298 -1.8062 1.5137 39350TIP3 H274625 11.506 10.324 2.449 -0.9060 -0.1157 0.4551 39351TIP3 OH274626 8.043 0.686 1.975 -0.1183 0.4527 -0.2159 39351TIP3 H174627 8.078 0.755 2.031 0.3615 -0.8928 1.2361 39351TIP3 H274628 7.948 0.702 1.975 0.0594 1.5939 -0.6092 39352TIP3 OH274629 8.049 0.639 0.745 -0.4931 0.1911 0.3253 39352TIP3 H174630 8.087 0.570 0.690 0.1739 1.8710 -1.4850 39352TIP3 H274631 7.978 0.597 0.792 0.5092 -1.9332 0.0465 39353TIP3 OH274632 8.122 4.047 4.212 0.0386 -0.4348 0.8451 39353TIP3 H174633 8.133 3.967 4.262 2.2169 0.0509 1.2241 39353TIP3 H274634 8.162 4.115 4.266 -0.3771 0.6456 -0.1634 39354TIP3 OH274635 10.899 2.240 10.964 -0.4559 -0.0561 -0.3482 39354TIP3 H174636 10.888 2.284 10.880 0.9891 0.2911 -0.3761 39354TIP3 H274637 10.912 2.148 10.941 -1.8465 -0.2706 -0.3795 39355TIP3 OH274638 3.214 5.375 3.910 -0.5201 -0.1932 -0.3834 39355TIP3 H174639 3.190 5.423 3.831 0.7990 -1.6501 -1.7641 39355TIP3 H274640 3.264 5.300 3.877 -1.2140 -1.6724 1.7561 39356TIP3 OH274641 8.333 1.455 4.813 0.1021 0.1241 0.0400 39356TIP3 H174642 8.290 1.372 4.831 -0.5534 0.9012 2.5860 39356TIP3 H274643 8.319 1.471 4.720 -0.9793 -1.9197 -0.1965 39357TIP3 OH274644 7.502 1.187 12.368 -0.7004 -0.2318 0.3123 39357TIP3 H174645 7.555 1.260 12.399 -0.1652 -0.3215 -0.3781 39357TIP3 H274646 7.425 1.188 12.424 -1.1859 1.4978 -0.3167 39358TIP3 OH274647 7.305 8.524 4.087 -0.2983 -0.0423 0.0877 39358TIP3 H174648 7.289 8.442 4.134 -0.8429 -1.4934 -2.4495 39358TIP3 H274649 7.366 8.572 4.143 0.3389 -2.3343 1.4876 39359TIP3 OH274650 4.257 4.131 2.117 0.1589 -0.0072 -0.4603 39359TIP3 H174651 4.253 4.192 2.189 0.0916 2.0824 -2.1446 39359TIP3 H274652 4.275 4.046 2.158 0.0026 1.0660 1.9645 39360TIP3 OH274653 11.027 0.019 4.658 0.1997 -0.2464 -0.3225 39360TIP3 H174654 11.026 0.026 4.563 0.4329 0.5731 -0.2702 39360TIP3 H274655 11.111 0.057 4.685 -0.9817 2.0989 0.3639 39361TIP3 OH274656 5.487 2.404 2.445 -0.6711 0.3365 -0.1450 39361TIP3 H174657 5.524 2.460 2.377 -1.6358 0.9251 -0.2138 39361TIP3 H274658 5.563 2.368 2.490 0.0103 2.2083 0.3236 39362TIP3 OH274659 10.686 9.116 10.443 -0.3214 -0.5727 -0.5548 39362TIP3 H174660 10.665 9.043 10.386 -1.5500 -1.1088 0.5271 39362TIP3 H274661 10.667 9.084 10.532 1.1931 0.3412 0.1436 39363TIP3 OH274662 1.318 0.757 4.527 -0.2225 -0.0587 0.3010 39363TIP3 H174663 1.335 0.823 4.595 -3.3106 -0.8135 1.9765 39363TIP3 H274664 1.402 0.712 4.515 0.2279 -0.6789 4.5357 39364TIP3 OH274665 10.915 7.719 4.769 0.2871 -0.4054 -0.6144 39364TIP3 H174666 10.976 7.720 4.842 0.4841 -2.4742 -0.6712 39364TIP3 H274667 10.968 7.737 4.692 0.4465 -0.1821 -0.4513 39365TIP3 OH274668 9.812 8.075 3.161 -0.0302 0.3995 0.2346 39365TIP3 H174669 9.892 8.094 3.209 0.1118 0.6125 -0.0842 39365TIP3 H274670 9.819 7.983 3.136 0.0662 0.3911 0.2955 39366TIP3 OH274671 8.330 5.901 3.011 0.7712 -0.4806 -0.0700 39366TIP3 H174672 8.251 5.848 3.025 1.6305 -1.5478 0.8947 39366TIP3 H274673 8.300 5.974 2.958 -0.7548 -1.1735 -0.2174 39367TIP3 OH274674 0.156 3.810 2.979 -0.2605 -0.1612 -0.0273 39367TIP3 H174675 0.203 3.871 2.923 -1.4358 0.6815 -0.1348 39367TIP3 H274676 0.144 3.856 3.061 -2.2011 0.2877 -0.4958 39368TIP3 OH274677 6.413 7.649 3.983 0.5107 0.0605 0.4015 39368TIP3 H174678 6.464 7.697 4.048 -0.9657 1.9914 0.2087 39368TIP3 H274679 6.470 7.645 3.906 1.5794 -0.6990 1.1891 39369TIP3 OH274680 1.740 1.227 1.579 0.3485 0.1144 -0.7381 39369TIP3 H174681 1.666 1.288 1.590 0.8848 1.3753 -3.2245 39369TIP3 H274682 1.811 1.266 1.630 -0.3458 -0.5608 0.8266 39370TIP3 OH274683 0.286 9.453 3.905 -0.1256 0.2723 0.1734 39370TIP3 H174684 0.255 9.523 3.848 0.7851 2.4000 2.1184 39370TIP3 H274685 0.283 9.490 3.993 -2.8528 -3.3296 1.8688 39371TIP3 OH274686 5.297 4.974 13.319 -0.3907 -0.1151 0.0571 39371TIP3 H174687 5.279 5.052 13.266 0.8197 0.6418 0.7175 39371TIP3 H274688 5.218 4.963 13.372 -0.0600 1.5099 0.9506 39372TIP3 OH274689 9.981 6.756 1.265 -0.3324 0.4373 -0.2434 39372TIP3 H174690 10.062 6.746 1.214 1.1452 -1.5941 2.2453 39372TIP3 H274691 9.986 6.844 1.302 -0.1803 0.9748 -1.4871 39373TIP3 OH274692 7.430 1.221 3.283 0.1259 0.3426 -0.3692 39373TIP3 H174693 7.489 1.296 3.284 1.2525 -0.5176 1.1964 39373TIP3 H274694 7.369 1.237 3.356 0.4371 -0.2929 0.0401 39374TIP3 OH274695 3.243 2.481 1.849 0.0720 -0.9578 0.6485 39374TIP3 H174696 3.206 2.548 1.907 1.3212 -0.8474 1.3517 39374TIP3 H274697 3.255 2.526 1.765 -1.0370 -0.9076 0.4976 39375TIP3 OH274698 9.635 6.663 12.477 -0.6996 0.1461 0.0662 39375TIP3 H174699 9.682 6.744 12.494 -1.7079 0.7984 -0.1976 39375TIP3 H274700 9.563 6.688 12.420 0.6452 -1.4142 -2.5000 39376TIP3 OH274701 10.055 2.576 0.581 0.1861 -0.4320 0.1012 39376TIP3 H174702 10.094 2.613 0.501 0.8020 0.4289 0.7826 39376TIP3 H274703 10.105 2.496 0.597 -0.0024 -0.6616 -0.4193 39377TIP3 OH274704 2.042 0.266 5.009 0.4431 0.3918 -0.2067 39377TIP3 H174705 2.128 0.233 5.035 -0.2628 0.3640 2.3260 39377TIP3 H274706 2.031 0.347 5.060 -1.2775 0.0606 0.0087 39378TIP3 OH274707 10.969 1.984 3.537 -0.0773 0.1298 0.3655 39378TIP3 H174708 10.886 2.003 3.493 0.3101 1.4691 0.1525 39378TIP3 H274709 11.014 1.922 3.479 -0.3663 0.4425 -0.2055 39379TIP3 OH274710 10.812 6.167 1.900 0.2603 -0.0495 0.6949 39379TIP3 H174711 10.847 6.117 1.826 0.9060 0.1143 0.8867 39379TIP3 H274712 10.812 6.258 1.868 -0.9850 -0.1692 0.3169 39380TIP3 OH274713 1.118 2.756 2.380 -0.0758 0.4446 0.7860 39380TIP3 H174714 1.098 2.849 2.390 -1.0596 0.2517 0.6690 39380TIP3 H274715 1.200 2.744 2.428 -1.3734 0.8346 3.2946 39381TIP3 OH274716 11.166 5.858 3.720 -0.2171 -0.0734 0.5736 39381TIP3 H174717 11.169 5.904 3.804 0.3644 -1.6842 1.4841 39381TIP3 H274718 11.138 5.769 3.742 -0.0591 -0.5363 -0.9470 39382TIP3 OH274719 5.668 0.198 4.030 -0.0938 0.2123 -0.4267 39382TIP3 H174720 5.586 0.248 4.022 0.0769 0.5309 -0.2035 39382TIP3 H274721 5.655 0.145 4.109 -0.4096 -0.3505 -0.8548 39383TIP3 OH274722 11.072 4.903 4.229 -0.4336 -0.3370 0.3484 39383TIP3 H174723 11.014 4.980 4.224 1.4650 1.0801 -1.4004 39383TIP3 H274724 11.150 4.935 4.274 -0.1805 -1.6584 0.8803 39384TIP3 OH274725 10.140 1.524 3.549 -0.0570 0.5886 -0.0845 39384TIP3 H174726 10.124 1.454 3.486 -0.3157 -0.3698 1.0084 39384TIP3 H274727 10.098 1.601 3.511 -0.8560 -0.1539 -0.7262 39385TIP3 OH274728 7.436 10.463 3.120 0.0931 0.0290 0.4992 39385TIP3 H174729 7.406 10.540 3.072 2.1778 0.4423 -0.2354 39385TIP3 H274730 7.493 10.417 3.058 -0.2085 -1.4943 1.3087 39386TIP3 OH274731 8.636 6.810 3.780 0.2382 -0.0962 -0.2099 39386TIP3 H174732 8.732 6.809 3.786 0.1935 -0.7935 0.6954 39386TIP3 H274733 8.614 6.899 3.753 1.2190 -0.4494 -2.3703 39387TIP3 OH274734 7.957 2.372 3.388 0.1409 -0.0964 -0.7407 39387TIP3 H174735 8.020 2.430 3.346 0.7563 0.2808 0.6509 39387TIP3 H274736 7.874 2.419 3.383 0.7718 1.3212 1.0462 39388TIP3 OH274737 6.262 5.331 9.365 -0.3066 0.1882 0.0950 39388TIP3 H174738 6.225 5.247 9.339 -0.8604 0.5889 -0.4228 39388TIP3 H274739 6.261 5.329 9.461 -1.0512 -0.0737 0.0808 39389TIP3 OH274740 10.753 5.646 13.429 -0.1854 -0.1947 -0.2340 39389TIP3 H174741 10.660 5.656 13.445 -0.5805 -1.8714 -1.1785 39389TIP3 H274742 10.775 5.560 13.466 1.0547 0.2822 0.2129 39390TIP3 OH274743 0.549 3.648 2.841 -0.2427 0.0767 0.0643 39390TIP3 H174744 0.459 3.622 2.861 -0.7629 0.1679 -1.9665 39390TIP3 H274745 0.540 3.713 2.771 1.4622 -1.1082 -1.3306 39391TIP3 OH274746 6.091 9.320 12.691 -0.5643 -0.4106 0.0573 39391TIP3 H174747 6.044 9.248 12.734 -0.6720 -0.6400 -0.4325 39391TIP3 H274748 6.173 9.327 12.739 -0.3996 -1.1004 -0.1142 39392TIP3 OH274749 6.957 3.183 2.512 0.3317 0.4716 0.1478 39392TIP3 H174750 7.033 3.164 2.566 -0.7696 0.5524 1.7868 39392TIP3 H274751 6.904 3.243 2.564 -0.5958 0.8606 -1.1827 39393TIP3 OH274752 1.995 4.685 3.397 0.3409 0.3390 0.4033 39393TIP3 H174753 2.073 4.740 3.401 0.2963 0.5809 -1.3827 39393TIP3 H274754 2.001 4.641 3.313 -2.4511 1.9323 -0.7806 39394TIP3 OH274755 3.153 1.893 0.337 0.0604 0.5707 0.2948 39394TIP3 H174756 3.199 1.976 0.325 -3.6771 2.7889 -0.3102 39394TIP3 H274757 3.071 1.904 0.288 0.2031 -4.3490 -1.5864 39395TIP3 OH274758 4.213 3.052 11.562 0.4156 0.0402 0.0459 39395TIP3 H174759 4.140 2.999 11.593 -0.4909 1.0882 -0.2594 39395TIP3 H274760 4.231 3.112 11.634 0.0359 0.7223 -0.4205 39396TIP3 OH274761 9.578 8.733 0.454 0.4523 -0.2538 0.6294 39396TIP3 H174762 9.572 8.730 0.550 -0.3930 -0.2369 0.5892 39396TIP3 H274763 9.515 8.666 0.425 -0.7117 1.0480 0.0596 39397TIP3 OH274764 5.571 9.511 3.318 -0.4418 0.6090 0.1749 39397TIP3 H174765 5.538 9.477 3.401 0.9135 0.6698 0.7632 39397TIP3 H274766 5.561 9.606 3.325 -0.6102 0.5962 0.1277 39398TIP3 OH274767 10.660 2.837 13.460 0.6901 0.3456 0.3928 39398TIP3 H174768 10.727 2.817 13.394 0.2154 0.1195 -0.0277 39398TIP3 H274769 10.581 2.794 13.428 0.3708 0.5081 0.9487 39399TIP3 OH274770 11.546 4.263 3.147 -0.2552 0.0291 -0.2801 39399TIP3 H174771 11.614 4.319 3.184 -2.4279 1.8980 1.1556 39399TIP3 H274772 11.474 4.270 3.209 -2.1956 -0.8893 -2.3287 39400TIP3 OH274773 1.706 9.778 3.115 -0.1516 0.6086 -0.4144 39400TIP3 H174774 1.759 9.707 3.151 -1.3045 -0.1554 -0.1598 39400TIP3 H274775 1.691 9.754 3.024 0.0276 0.8713 -0.5131 39401TIP3 OH274776 6.885 10.334 2.812 -0.2416 -0.6673 -0.1248 39401TIP3 H174777 6.968 10.372 2.784 -1.7665 0.5133 -3.4949 39401TIP3 H274778 6.882 10.249 2.770 -1.7430 0.3353 -2.1969 39402TIP3 OH274779 7.610 9.192 4.151 0.6199 0.3523 0.6824 39402TIP3 H174780 7.696 9.183 4.190 0.1592 -0.7282 1.4904 39402TIP3 H274781 7.556 9.125 4.194 -0.2229 -0.0630 -0.9415 39403TIP3 OH274782 5.891 2.202 0.451 -0.3235 -0.3128 -0.8403 39403TIP3 H174783 5.882 2.110 0.427 -4.5634 -0.2690 -0.1847 39403TIP3 H274784 5.848 2.250 0.380 0.6291 1.0669 -0.5235 39404TIP3 OH274785 8.305 0.109 12.429 -0.7980 -0.6866 -0.7152 39404TIP3 H174786 8.382 0.099 12.372 -0.3435 -0.3201 -0.1831 39404TIP3 H274787 8.311 0.035 12.490 0.2939 0.4483 0.6260 39405TIP3 OH274788 0.989 11.334 11.788 0.5514 -0.6052 -1.0030 39405TIP3 H174789 0.988 11.390 11.710 1.8977 0.4631 -0.3020 39405TIP3 H274790 0.935 11.380 11.852 -1.0654 -1.7848 -1.4535 39406TIP3 OH274791 8.895 3.121 3.286 0.2835 -0.1479 0.2214 39406TIP3 H174792 8.894 3.026 3.297 -0.6030 -0.1229 0.4730 39406TIP3 H274793 8.907 3.134 3.192 0.9821 -0.4939 0.2569 39407TIP3 OH274794 0.927 0.644 2.372 0.0372 -0.3813 -0.6452 39407TIP3 H174795 0.836 0.660 2.350 -0.8774 -3.5029 0.4036 39407TIP3 H274796 0.926 0.608 2.460 2.4271 0.4698 -0.1746 39408TIP3 OH274797 8.828 5.543 4.324 0.0011 0.2929 0.1237 39408TIP3 H174798 8.800 5.452 4.337 -0.6985 0.5620 0.5578 39408TIP3 H274799 8.776 5.573 4.249 -0.8204 0.7605 0.8612 39409TIP3 OH274800 0.935 2.600 1.417 0.2792 0.1445 -0.6458 39409TIP3 H174801 0.896 2.558 1.340 -1.3862 -0.3638 0.4165 39409TIP3 H274802 0.897 2.688 1.419 1.5589 0.7305 -1.2732 39410TIP3 OH274803 10.982 1.635 12.164 0.2471 0.1071 0.1790 39410TIP3 H174804 11.048 1.676 12.107 -1.2944 1.1525 -0.9455 39410TIP3 H274805 11.022 1.552 12.191 1.4152 -0.0092 -1.6953 39411TIP3 OH274806 0.992 0.648 3.617 -0.6440 0.3385 0.1256 39411TIP3 H174807 0.921 0.590 3.589 0.2201 -1.6173 1.7829 39411TIP3 H274808 0.955 0.697 3.691 -0.5483 -0.0124 0.4053 39412TIP3 OH274809 7.383 4.905 3.572 -0.4702 0.7112 0.4227 39412TIP3 H174810 7.429 4.836 3.525 0.2259 -0.5103 2.7327 39412TIP3 H274811 7.450 4.972 3.586 -1.0661 1.7868 -1.5469 39413TIP3 OH274812 0.025 6.400 2.286 -0.5085 0.2378 -0.0668 39413TIP3 H174813 0.004 6.490 2.311 0.7490 0.7044 -0.6326 39413TIP3 H274814 0.070 6.409 2.202 0.0491 -0.8914 0.1080 39414TIP3 OH274815 5.358 2.808 0.971 -0.4622 -0.0146 0.6859 39414TIP3 H174816 5.405 2.814 0.887 -1.1094 1.1764 0.3850 39414TIP3 H274817 5.417 2.758 1.028 -0.8543 -2.6601 -1.0416 39415TIP3 OH274818 1.778 3.707 4.726 0.0646 -0.0114 0.3212 39415TIP3 H174819 1.826 3.789 4.738 -0.6325 0.4327 0.1673 39415TIP3 H274820 1.811 3.649 4.794 2.4710 -0.5169 -1.1640 39416TIP3 OH274821 6.212 7.574 11.384 -0.0016 0.1860 0.1981 39416TIP3 H174822 6.218 7.638 11.313 -1.8634 -0.0339 -0.1915 39416TIP3 H274823 6.148 7.510 11.354 1.6320 -1.7914 0.6870 39417TIP3 OH274824 11.320 4.508 13.341 0.2513 0.5415 -0.4787 39417TIP3 H174825 11.352 4.512 13.432 1.3940 -1.8672 -0.7009 39417TIP3 H274826 11.329 4.598 13.310 0.7605 1.2421 1.5033 39418TIP3 OH274827 7.776 8.394 12.826 -0.0094 -0.1740 0.0967 39418TIP3 H174828 7.716 8.421 12.756 -0.5796 -0.6037 0.4156 39418TIP3 H274829 7.722 8.344 12.886 0.6389 -0.4264 0.4798 39419TIP3 OH274830 11.294 4.210 4.235 -0.0492 0.1707 0.0238 39419TIP3 H174831 11.249 4.146 4.291 -1.1426 0.6471 -0.2908 39419TIP3 H274832 11.351 4.157 4.179 -1.7971 -0.6783 -1.0329 39420TIP3 OH274833 1.147 8.562 3.170 0.1630 -0.2571 0.0159 39420TIP3 H174834 1.065 8.520 3.198 -0.4903 0.4176 -0.8341 39420TIP3 H274835 1.120 8.648 3.140 1.2759 0.1761 0.2296 39421TIP3 OH274836 10.675 11.342 3.143 -0.1279 -0.0180 0.0201 39421TIP3 H174837 10.731 11.404 3.191 0.0674 0.0842 -0.3343 39421TIP3 H274838 10.606 11.319 3.205 0.5850 -0.5331 0.6472 39422TIP3 OH274839 7.693 6.193 0.732 -0.3535 -0.0199 -0.0495 39422TIP3 H174840 7.674 6.120 0.792 0.8853 0.3795 0.8714 39422TIP3 H274841 7.784 6.216 0.751 -0.7362 1.8181 -0.2796 39423TIP3 OH274842 10.076 7.869 3.854 -0.0915 -0.3451 0.1482 39423TIP3 H174843 10.049 7.907 3.770 0.2175 0.0784 0.2362 39423TIP3 H274844 10.163 7.832 3.836 -0.0504 -0.3056 0.2709 39424TIP3 OH274845 3.517 7.612 4.556 -0.0724 0.2140 0.2578 39424TIP3 H174846 3.539 7.547 4.489 0.4092 0.0760 0.5408 39424TIP3 H274847 3.552 7.575 4.637 1.5944 1.5057 0.1956 39425TIP3 OH274848 5.575 8.197 5.274 -0.3936 -0.1554 0.2430 39425TIP3 H174849 5.550 8.135 5.342 0.1381 -1.2997 -0.5682 39425TIP3 H274850 5.633 8.147 5.216 1.7432 1.6735 0.6618 39426TIP3 OH274851 3.598 5.711 10.300 0.7053 0.5180 0.1292 39426TIP3 H174852 3.549 5.758 10.233 1.4307 1.5262 0.2886 39426TIP3 H274853 3.626 5.630 10.257 0.4905 0.7909 -0.5325 39427TIP3 OH274854 8.921 3.361 4.761 -0.0662 -0.4411 -0.0418 39427TIP3 H174855 8.875 3.356 4.845 0.8978 -1.9767 0.4196 39427TIP3 H274856 9.007 3.395 4.784 1.1205 -3.2441 0.0475 39428TIP3 OH274857 5.348 4.887 1.321 -0.0216 0.0418 -0.8183 39428TIP3 H174858 5.261 4.925 1.312 -0.8834 -2.2786 -3.4609 39428TIP3 H274859 5.333 4.804 1.367 1.2898 0.9343 1.3879 39429TIP3 OH274860 0.385 5.243 4.548 0.3329 -0.2635 0.0952 39429TIP3 H174861 0.477 5.225 4.570 0.2049 -1.0603 0.0077 39429TIP3 H274862 0.335 5.188 4.608 -0.0773 -0.3197 -0.2991 39430TIP3 OH274863 7.507 4.009 2.633 0.2968 0.0165 -0.3543 39430TIP3 H174864 7.535 4.090 2.590 2.7455 -0.6198 -0.1317 39430TIP3 H274865 7.578 3.947 2.615 -0.6625 -1.5495 0.9919 39431TIP3 OH274866 6.291 8.549 2.358 0.1340 0.9031 -0.0412 39431TIP3 H174867 6.319 8.626 2.407 1.8676 -0.3065 0.9813 39431TIP3 H274868 6.366 8.529 2.301 -0.7795 0.6782 -1.2035 39432TIP3 OH274869 0.276 3.635 4.010 0.4594 -0.2882 -0.1303 39432TIP3 H174870 0.197 3.679 4.044 2.1408 0.8338 2.5927 39432TIP3 H274871 0.244 3.585 3.935 -2.5918 1.2216 -0.0113 39433TIP3 OH274872 8.996 4.429 4.012 0.5078 0.3003 -0.1199 39433TIP3 H174873 8.960 4.368 3.947 0.7163 1.3045 -1.2252 39433TIP3 H274874 8.920 4.462 4.059 0.4293 -1.1189 0.8026 39434TIP3 OH274875 8.275 5.982 13.150 0.0954 0.0472 -0.5815 39434TIP3 H174876 8.212 6.030 13.204 -0.1214 -1.3742 0.4622 39434TIP3 H274877 8.342 5.953 13.212 0.0832 -1.2205 -1.1418 39435TIP3 OH274878 1.291 8.046 4.035 0.1769 0.7560 -0.3990 39435TIP3 H174879 1.320 8.092 3.957 0.0805 2.2493 0.3976 39435TIP3 H274880 1.206 8.009 4.011 0.3005 0.9073 -1.0908 39436TIP3 OH274881 5.753 8.193 12.712 -0.4670 -0.2039 -0.0936 39436TIP3 H174882 5.832 8.221 12.665 0.1651 -0.7407 0.6122 39436TIP3 H274883 5.712 8.274 12.741 -0.6321 0.1154 -1.1805 39437TIP3 OH274884 3.757 3.119 2.243 0.0867 -0.0032 0.2750 39437TIP3 H174885 3.722 3.062 2.312 -1.6280 -1.3240 -1.5608 39437TIP3 H274886 3.760 3.063 2.166 -0.1957 1.9914 -1.2571 39438TIP3 OH274887 5.471 5.435 4.061 -0.7030 0.0286 0.2070 39438TIP3 H174888 5.420 5.515 4.076 -1.6786 -0.9148 2.4118 39438TIP3 H274889 5.439 5.373 4.127 -0.0850 -2.2586 -1.4927 39439TIP3 OH274890 7.875 8.146 1.634 0.0176 -0.5613 -0.0624 39439TIP3 H174891 7.855 8.170 1.725 -1.3762 0.4303 -0.6013 39439TIP3 H274892 7.967 8.169 1.623 0.2231 -0.7415 1.1001 39440TIP3 OH274893 3.904 11.522 9.960 0.3698 0.4256 -0.4029 39440TIP3 H174894 3.978 11.498 10.016 -0.3088 -1.8149 -0.3698 39440TIP3 H274895 3.924 11.482 9.875 -0.1796 0.9529 -0.7871 39441TIP3 OH274896 1.826 9.470 0.639 -0.0471 -0.5480 0.4223 39441TIP3 H174897 1.889 9.533 0.673 0.9643 0.0927 -2.3699 39441TIP3 H274898 1.876 9.418 0.576 -1.7956 -1.5498 -0.2116 39442TIP3 OH274899 11.152 8.294 2.189 0.1095 -0.1025 0.2527 39442TIP3 H174900 11.152 8.335 2.275 -0.5063 1.4579 -0.4503 39442TIP3 H274901 11.089 8.345 2.138 2.4889 0.8349 -1.9581 39443TIP3 OH274902 11.049 0.269 3.923 -0.2761 0.0351 0.2987 39443TIP3 H174903 11.079 0.344 3.873 0.5456 -0.1788 0.4599 39443TIP3 H274904 10.979 0.304 3.978 -2.0823 0.0261 -1.8465 39444TIP3 OH274905 10.432 5.585 0.561 -0.3663 -0.1801 0.0647 39444TIP3 H174906 10.406 5.564 0.472 -0.6810 -0.6605 0.2653 39444TIP3 H274907 10.409 5.678 0.572 -1.3368 -0.3979 -0.0044 39445TIP3 OH274908 6.482 6.654 4.166 0.1828 0.2273 -0.2466 39445TIP3 H174909 6.510 6.699 4.087 -0.7389 -1.3522 -1.5410 39445TIP3 H274910 6.525 6.568 4.162 -0.6341 -0.2369 0.4395 39446TIP3 OH274911 4.852 11.085 3.721 0.2913 0.4828 -0.7451 39446TIP3 H174912 4.827 11.147 3.652 0.2164 1.1993 -0.0992 39446TIP3 H274913 4.860 11.140 3.800 0.6900 -0.2624 -0.2554 39447TIP3 OH274914 2.564 2.220 4.586 0.3839 -0.3454 -0.3188 39447TIP3 H174915 2.524 2.230 4.672 0.5055 2.2956 -0.4831 39447TIP3 H274916 2.632 2.154 4.598 1.3162 0.9333 1.9846 39448TIP3 OH274917 5.299 10.533 1.140 -0.6707 -0.3137 0.2899 39448TIP3 H174918 5.342 10.474 1.202 3.2738 1.0360 -0.8960 39448TIP3 H274919 5.251 10.474 1.082 -2.1687 -1.7815 2.7984 39449TIP3 OH274920 11.380 9.660 0.092 -0.0898 0.4580 0.1601 39449TIP3 H174921 11.367 9.667 -0.002 -0.5258 0.1619 0.1960 39449TIP3 H274922 11.292 9.645 0.127 -0.1249 1.8381 0.7332 39450TIP3 OH274923 8.767 11.279 4.578 0.5678 0.5140 -0.1922 39450TIP3 H174924 8.850 11.324 4.565 1.7521 -1.1087 1.2680 39450TIP3 H274925 8.792 11.192 4.609 -1.6815 -0.1941 -0.2009 39451TIP3 OH274926 2.467 5.972 1.699 0.2425 0.3934 -0.3916 39451TIP3 H174927 2.502 6.028 1.769 0.5080 -0.2222 -0.0268 39451TIP3 H274928 2.465 5.885 1.737 0.2619 0.0724 -1.1155 39452TIP3 OH274929 4.508 3.602 1.830 -0.0472 -0.4450 0.3320 39452TIP3 H174930 4.579 3.632 1.886 -0.4721 1.5414 -0.1081 39452TIP3 H274931 4.548 3.592 1.743 -0.1546 0.0016 0.2302 39453TIP3 OH274932 9.291 8.662 0.988 0.0546 0.4831 0.1312 39453TIP3 H174933 9.313 8.737 0.933 -1.6564 0.3341 -0.8058 39453TIP3 H274934 9.329 8.683 1.073 -3.2339 4.0925 0.9750 39454TIP3 OH274935 9.359 7.933 0.872 -0.7377 -0.1088 0.4878 39454TIP3 H174936 9.334 8.022 0.894 0.3741 0.4823 -0.5269 39454TIP3 H274937 9.280 7.881 0.890 -2.0293 1.3483 -0.6734 39455TIP3 OH274938 7.668 10.418 1.303 0.0315 0.1036 0.3171 39455TIP3 H174939 7.738 10.456 1.355 1.1201 -0.0017 -1.0099 39455TIP3 H274940 7.588 10.452 1.342 0.8359 0.6375 1.5577 39456TIP3 OH274941 6.589 6.849 13.386 -0.7948 0.3621 -0.1721 39456TIP3 H174942 6.621 6.933 13.419 3.8843 -0.7378 -1.2472 39456TIP3 H274943 6.584 6.793 13.463 -0.5507 0.6814 0.0767 39457TIP3 OH274944 11.130 0.463 9.622 -0.3822 0.1257 0.0778 39457TIP3 H174945 11.160 0.538 9.571 -0.6637 -1.0327 -1.8971 39457TIP3 H274946 11.202 0.400 9.618 -0.7387 -0.3101 0.3772 39458TIP3 OH274947 0.518 5.975 3.752 0.3809 -0.2692 -0.3962 39458TIP3 H174948 0.468 5.894 3.737 -0.6323 0.3501 -0.4947 39458TIP3 H274949 0.517 5.986 3.847 -0.2594 0.0884 -0.4380 39459TIP3 OH274950 8.081 3.830 0.299 -0.2256 0.0617 -0.1086 39459TIP3 H174951 7.989 3.839 0.324 -0.2994 1.2953 -0.7733 39459TIP3 H274952 8.089 3.739 0.271 -1.4151 0.1229 -0.6998 39460TIP3 OH274953 10.647 2.116 1.531 0.5319 -0.2826 0.6655 39460TIP3 H174954 10.577 2.173 1.564 -0.4680 -1.8606 1.3519 39460TIP3 H274955 10.604 2.060 1.466 1.1393 -1.2869 1.1041 39461TIP3 OH274956 2.136 10.168 3.520 0.1050 -0.2613 0.4515 39461TIP3 H174957 2.071 10.125 3.575 1.6238 0.5203 3.0240 39461TIP3 H274958 2.216 10.118 3.533 1.7262 2.6326 2.9282 39462TIP3 OH274959 3.716 2.425 3.391 -0.4141 -0.3112 0.4110 39462TIP3 H174960 3.775 2.474 3.334 -1.3921 -0.6968 -1.0018 39462TIP3 H274961 3.760 2.423 3.476 0.5547 1.2870 -0.0150 39463TIP3 OH274962 2.556 8.863 4.295 0.6240 0.2721 -0.2306 39463TIP3 H174963 2.615 8.794 4.325 1.8083 1.4186 0.1771 39463TIP3 H274964 2.605 8.910 4.228 -1.1601 -0.8544 -2.4606 39464TIP3 OH274965 0.118 8.274 2.888 0.2604 -0.3081 -0.0535 39464TIP3 H174966 0.118 8.202 2.951 2.5481 -1.1326 -0.8784 39464TIP3 H274967 0.209 8.278 2.857 -0.3517 1.3835 -1.8056 39465TIP3 OH274968 10.627 7.227 3.607 -0.8653 0.1866 0.4560 39465TIP3 H174969 10.559 7.179 3.559 0.1418 -0.0882 -0.7450 39465TIP3 H274970 10.665 7.162 3.665 0.4907 -0.5400 -1.1636 39466TIP3 OH274971 9.597 5.416 1.627 -0.8860 0.4788 0.0339 39466TIP3 H174972 9.688 5.403 1.601 -0.6679 -0.7852 1.3216 39466TIP3 H274973 9.591 5.510 1.647 -0.0987 0.7354 -0.8856 39467TIP3 OH274974 4.859 5.863 1.502 -0.6285 -0.3868 -0.1298 39467TIP3 H174975 4.946 5.902 1.502 -1.8436 2.6026 -1.1782 39467TIP3 H274976 4.872 5.776 1.541 2.6233 0.2532 0.5365 39468TIP3 OH274977 10.184 11.498 3.699 -0.2087 -0.1161 0.4591 39468TIP3 H174978 10.120 11.569 3.709 0.5026 0.6019 0.0585 39468TIP3 H274979 10.253 11.536 3.645 -0.8570 -1.8150 -1.7145 39469TIP3 OH274980 10.705 6.647 0.085 -0.1772 -0.5653 -0.1494 39469TIP3 H174981 10.676 6.647 -0.006 -1.3133 -2.3926 0.1655 39469TIP3 H274982 10.801 6.645 0.080 -0.2472 -1.5968 -1.3185 39470TIP3 OH274983 1.140 9.771 3.684 -0.2770 -0.0691 0.0619 39470TIP3 H174984 1.154 9.754 3.777 -0.1970 -2.4510 -0.3147 39470TIP3 H274985 1.219 9.738 3.642 -0.5970 0.3765 -0.9062 39471TIP3 OH274986 4.591 2.762 3.634 -0.1429 0.2161 -0.1053 39471TIP3 H174987 4.595 2.824 3.561 -0.4568 -0.9099 -1.1224 39471TIP3 H274988 4.639 2.804 3.705 -0.5365 1.6985 -0.6942 39472TIP3 OH274989 2.174 8.501 1.615 0.6276 0.6865 0.6301 39472TIP3 H174990 2.215 8.518 1.700 -0.1578 1.0615 0.9462 39472TIP3 H274991 2.233 8.440 1.572 -0.2057 -1.5733 2.4897 39473TIP3 OH274992 6.310 3.763 3.840 -0.1409 -0.3042 0.7464 39473TIP3 H174993 6.355 3.836 3.797 -1.5548 1.1057 1.5061 39473TIP3 H274994 6.370 3.690 3.834 0.7492 0.5209 -1.3612 39474TIP3 OH274995 0.935 9.322 1.218 -0.4523 0.0801 -0.1108 39474TIP3 H174996 0.894 9.374 1.287 0.0492 0.9345 -0.4331 39474TIP3 H274997 1.022 9.301 1.252 -0.9724 -1.3328 0.3836 39475TIP3 OH274998 4.207 0.297 11.924 0.4990 0.1312 -0.0881 39475TIP3 H174999 4.250 0.349 11.856 2.4778 -1.1704 0.0850 39475TIP3 H275000 4.142 0.356 11.962 0.8466 1.5929 -1.6330 39476TIP3 OH275001 7.533 7.948 9.450 0.4140 0.1250 0.9759 39476TIP3 H175002 7.618 7.960 9.408 0.1836 -0.7749 0.2128 39476TIP3 H275003 7.534 7.857 9.481 -0.2842 0.0907 0.9132 39477TIP3 OH275004 9.825 10.712 2.032 0.2432 -0.3532 0.1939 39477TIP3 H175005 9.783 10.665 2.104 0.2304 0.3086 0.6340 39477TIP3 H275006 9.919 10.707 2.052 0.1538 1.2011 1.1504 39478TIP3 OH275007 3.845 11.182 10.921 0.3681 0.2102 -0.3279 39478TIP3 H175008 3.840 11.130 10.841 -1.3371 0.2614 -0.2880 39478TIP3 H275009 3.776 11.248 10.911 0.7554 0.8052 0.7734 39479TIP3 OH275010 8.409 10.209 1.258 0.3494 0.4369 -0.5511 39479TIP3 H175011 8.397 10.289 1.206 1.4771 -0.2605 -1.9319 39479TIP3 H275012 8.403 10.239 1.349 -0.9765 1.7956 -1.0451 39480TIP3 OH275013 9.372 7.135 2.476 0.1895 -0.3790 -0.3298 39480TIP3 H175014 9.372 7.153 2.382 2.0961 1.6751 -0.0186 39480TIP3 H275015 9.279 7.126 2.499 -0.3026 -0.9420 -2.3697 39481TIP3 OH275016 9.802 6.308 3.400 -0.4354 -0.4705 -0.1693 39481TIP3 H175017 9.784 6.394 3.362 0.2662 -0.3880 -0.3309 39481TIP3 H275018 9.825 6.326 3.491 0.1705 -0.4335 -0.3241 39482TIP3 OH275019 0.871 6.875 11.614 0.3717 -0.2046 -0.8527 39482TIP3 H175020 0.821 6.952 11.643 -1.0439 -0.9310 -1.2446 39482TIP3 H275021 0.960 6.891 11.645 -0.2082 0.9134 0.3473 39483TIP3 OH275022 2.046 10.998 9.471 0.1281 0.4356 0.2077 39483TIP3 H175023 2.052 11.041 9.556 0.4639 -0.2418 0.5395 39483TIP3 H275024 1.977 10.932 9.482 -2.7588 2.9478 -1.2524 39484TIP3 OH275025 5.439 10.620 3.249 0.0368 0.2721 -0.0943 39484TIP3 H175026 5.442 10.704 3.295 1.3205 0.9381 -1.3099 39484TIP3 H275027 5.515 10.572 3.283 -0.7270 -0.4545 0.6437 39485TIP3 OH275028 3.506 11.512 4.633 0.4053 -0.8222 1.1055 39485TIP3 H175029 3.516 11.418 4.625 -0.4703 -0.9566 1.4159 39485TIP3 H275030 3.543 11.533 4.718 -1.0762 -1.1871 1.8840 39486TIP3 OH275031 5.836 2.020 0.065 0.2894 -0.2157 0.3123 39486TIP3 H175032 5.785 2.081 0.012 0.7223 -1.5504 -1.7585 39486TIP3 H275033 5.819 1.934 0.027 2.9862 -0.8732 0.3685 39487TIP3 OH275034 6.301 3.490 2.430 -0.0833 -0.0125 0.4982 39487TIP3 H175035 6.248 3.413 2.449 0.0002 -0.2592 -0.2379 39487TIP3 H275036 6.295 3.543 2.509 -2.2536 0.4538 0.0877 39488TIP3 OH275037 5.668 8.977 4.980 -0.1620 0.2746 -0.2375 39488TIP3 H175038 5.655 9.065 4.944 -0.8377 -0.9065 -3.0936 39488TIP3 H275039 5.585 8.932 4.964 -0.4421 -0.4651 2.7075 39489TIP3 OH275040 4.673 9.545 10.894 -0.6983 0.0470 0.2180 39489TIP3 H175041 4.742 9.509 10.838 -1.4647 -0.1040 -0.6493 39489TIP3 H275042 4.648 9.627 10.852 -0.9857 0.1473 0.5783 39490TIP3 OH275043 7.340 4.198 4.721 0.0175 0.5199 -0.0371 39490TIP3 H175044 7.341 4.217 4.627 -1.4044 0.3016 -0.1317 39490TIP3 H275045 7.271 4.255 4.756 -0.7713 -0.7419 0.5467 39491TIP3 OH275046 0.562 5.427 0.831 0.7568 0.0774 0.3644 39491TIP3 H175047 0.627 5.481 0.784 1.5132 -2.9180 -2.4141 39491TIP3 H275048 0.478 5.464 0.804 1.2435 1.3205 0.4643 39492TIP3 OH275049 1.390 11.088 5.369 1.0592 0.0469 0.0898 39492TIP3 H175050 1.309 11.083 5.421 -0.2687 2.4128 -1.5349 39492TIP3 H275051 1.387 11.012 5.312 0.0631 0.0047 0.1815 39493TIP3 OH275052 7.490 1.778 4.556 0.4271 -0.0259 -0.0224 39493TIP3 H175053 7.565 1.738 4.600 0.5274 -1.7353 -1.6287 39493TIP3 H275054 7.524 1.860 4.519 1.2749 -0.3732 -0.0301 39494TIP3 OH275055 10.327 10.258 4.463 0.4433 0.7701 -0.3758 39494TIP3 H175056 10.335 10.354 4.465 0.6808 0.7809 -1.3761 39494TIP3 H275057 10.418 10.228 4.458 0.4057 0.4583 0.5840 39495TIP3 OH275058 7.588 5.353 2.685 -0.5589 -0.4659 0.2051 39495TIP3 H175059 7.541 5.349 2.768 -0.7349 1.0674 0.2133 39495TIP3 H275060 7.525 5.322 2.620 -0.7148 -0.8367 0.5279 39496TIP3 OH275061 6.844 8.351 0.273 0.1151 -0.0313 -0.2277 39496TIP3 H175062 6.834 8.434 0.228 -1.3196 0.0249 0.1435 39496TIP3 H275063 6.757 8.312 0.271 0.0402 -0.1400 2.2508 39497TIP3 OH275064 9.840 4.602 1.563 -0.2888 -0.6423 0.5588 39497TIP3 H175065 9.873 4.513 1.580 -1.3909 -1.2278 -0.2636 39497TIP3 H275066 9.755 4.588 1.522 0.5012 0.7447 -1.7150 39498TIP3 OH275067 9.576 2.836 1.644 0.4231 -0.1708 0.2533 39498TIP3 H175068 9.501 2.880 1.602 0.7218 1.6801 1.5361 39498TIP3 H275069 9.537 2.786 1.716 -0.1853 -3.9466 -2.3593 39499TIP3 OH275070 10.952 6.649 4.782 -0.7115 0.1539 0.1018 39499TIP3 H175071 10.900 6.682 4.709 -1.0909 -0.8174 -0.0826 39499TIP3 H275072 10.921 6.560 4.795 -1.9078 0.8521 2.6214 39500TIP3 OH275073 6.787 8.613 3.292 0.5610 0.1708 -0.1264 39500TIP3 H175074 6.861 8.670 3.272 0.8591 -0.5400 -1.1624 39500TIP3 H275075 6.759 8.639 3.380 0.1192 2.5026 -0.8967 39501TIP3 OH275076 3.367 0.833 3.785 -0.1072 0.1250 -0.3791 39501TIP3 H175077 3.413 0.814 3.867 1.9600 1.4733 -1.1513 39501TIP3 H275078 3.301 0.764 3.778 2.2612 -2.4444 0.4578 39502TIP3 OH275079 11.098 10.125 1.901 0.5621 0.0564 -0.0747 39502TIP3 H175080 11.088 10.216 1.875 2.7224 0.2175 -0.5142 39502TIP3 H275081 11.105 10.077 1.818 1.7101 -0.1833 0.1433 39503TIP3 OH275082 7.618 4.418 0.426 0.8162 0.0224 -0.6819 39503TIP3 H175083 7.602 4.451 0.515 -0.2508 0.4495 -1.0060 39503TIP3 H275084 7.660 4.491 0.380 -0.6976 0.6606 -1.1367 39504TIP3 OH275085 2.595 1.615 2.537 0.2201 -0.5331 -0.5286 39504TIP3 H175086 2.679 1.579 2.565 0.2502 0.1818 0.3582 39504TIP3 H275087 2.600 1.708 2.559 -1.3097 -0.7118 0.7987 39505TIP3 OH275088 0.459 6.575 10.936 -0.3122 -0.6011 -0.6482 39505TIP3 H175089 0.452 6.609 10.846 -0.1582 -1.3905 -0.9682 39505TIP3 H275090 0.552 6.554 10.946 -0.3944 -0.8587 -0.4335 39506TIP3 OH275091 8.381 0.765 1.341 0.0112 0.1059 -0.3383 39506TIP3 H175092 8.448 0.823 1.304 1.3127 1.1599 3.3185 39506TIP3 H275093 8.304 0.820 1.352 0.8138 0.9022 1.8358 39507TIP3 OH275094 7.247 7.427 4.129 0.4087 0.3592 0.1719 39507TIP3 H175095 7.293 7.374 4.064 -0.2299 0.6365 -0.5283 39507TIP3 H275096 7.304 7.503 4.141 0.1335 0.7337 -0.7395 39508TIP3 OH275097 4.861 5.374 2.391 0.3800 -0.2604 -0.2341 39508TIP3 H175098 4.804 5.302 2.362 -0.1524 0.0886 -0.0686 39508TIP3 H275099 4.804 5.451 2.389 0.3131 -0.2218 1.7850 39509TIP3 OH275100 8.934 5.798 4.151 0.1737 0.4596 0.1826 39509TIP3 H175101 8.933 5.706 4.125 -0.5140 -0.1831 2.2649 39509TIP3 H275102 9.024 5.814 4.181 -0.1525 -0.1264 1.5768 39510TIP3 OH275103 3.223 4.670 13.263 -0.0635 0.3063 -0.5390 39510TIP3 H175104 3.195 4.755 13.296 -1.8821 0.2450 -1.7780 39510TIP3 H275105 3.269 4.690 13.182 0.4366 0.1625 -0.2952 39511TIP3 OH275106 8.119 0.748 9.695 0.1347 0.2417 -0.9562 39511TIP3 H175107 8.080 0.764 9.609 2.2915 -1.2108 -2.3003 39511TIP3 H275108 8.203 0.793 9.691 -0.0619 0.8144 0.7442 39512TIP3 OH275109 2.584 6.191 0.707 0.6399 -0.0902 0.3098 39512TIP3 H175110 2.524 6.195 0.781 0.6796 2.3827 0.2931 39512TIP3 H275111 2.552 6.258 0.647 2.0274 -0.3630 -0.7833 39513TIP3 OH275112 4.961 10.132 2.882 -0.2081 -0.5035 -0.4507 39513TIP3 H175113 5.004 10.048 2.863 0.0964 -1.0080 2.0987 39513TIP3 H275114 4.875 10.107 2.916 0.2598 0.0899 1.3020 39514TIP3 OH275115 9.873 11.550 1.929 -0.2968 -0.0092 0.8637 39514TIP3 H175116 9.809 11.609 1.889 2.4687 1.3310 -2.0226 39514TIP3 H275117 9.881 11.582 2.019 -2.5701 0.6482 0.9117 39515TIP3 OH275118 9.025 10.697 4.231 0.2169 0.0902 0.1738 39515TIP3 H175119 9.012 10.732 4.142 -0.6936 0.8146 0.5779 39515TIP3 H275120 8.944 10.718 4.277 0.4729 -0.7566 1.0326 39516TIP3 OH275121 10.517 7.953 0.074 0.4460 -0.3112 0.3523 39516TIP3 H175122 10.523 7.959 0.170 -1.7281 -0.9897 0.5931 39516TIP3 H275123 10.433 7.993 0.053 0.1912 -1.5416 -1.1245 39517TIP3 OH275124 6.207 0.958 3.306 0.0387 -0.7624 0.0454 39517TIP3 H175125 6.132 0.963 3.247 1.3710 0.1341 -1.6347 39517TIP3 H275126 6.262 0.889 3.270 0.3625 -0.9688 0.8962 39518TIP3 OH275127 7.783 5.068 4.049 0.2324 0.1834 0.2932 39518TIP3 H175128 7.822 5.023 4.124 1.9874 0.3937 -0.4590 39518TIP3 H275129 7.835 5.041 3.974 -0.5468 1.1562 -0.6344 39519TIP3 OH275130 0.227 2.909 3.680 -0.2945 -1.1410 -0.8235 39519TIP3 H175131 0.285 2.949 3.744 0.6980 -1.3846 -1.5405 39519TIP3 H275132 0.189 2.983 3.632 -1.1514 -0.9553 0.1226 39520TIP3 OH275133 7.201 10.186 2.351 -0.4654 -0.1135 0.5840 39520TIP3 H175134 7.121 10.227 2.384 -0.0122 0.7928 0.5885 39520TIP3 H275135 7.170 10.124 2.284 -1.3544 -1.6074 2.2998 39521TIP3 OH275136 0.477 4.479 5.099 0.0559 0.3604 -0.3410 39521TIP3 H175137 0.470 4.436 5.185 -1.1386 1.6794 0.2572 39521TIP3 H275138 0.399 4.450 5.051 -0.3037 1.1521 -0.2497 39522TIP3 OH275139 7.477 10.446 4.552 0.2617 -0.0335 0.1431 39522TIP3 H175140 7.519 10.362 4.568 -0.6437 -0.2737 1.4809 39522TIP3 H275141 7.536 10.511 4.590 -0.1558 -0.2945 1.2736 39523TIP3 OH275142 8.569 3.137 3.198 -0.2228 -0.0787 0.2646 39523TIP3 H175143 8.480 3.105 3.207 -0.3332 0.3986 0.8848 39523TIP3 H275144 8.614 3.069 3.146 -0.5666 -1.0117 1.1612 39524TIP3 OH275145 2.706 7.158 3.496 0.3071 -0.4629 0.3703 39524TIP3 H175146 2.740 7.092 3.556 -0.3857 -0.2468 1.0127 39524TIP3 H275147 2.763 7.234 3.509 1.4198 -1.0781 -0.7348 39525TIP3 OH275148 1.301 5.465 1.844 -0.1030 -0.2453 -0.0928 39525TIP3 H175149 1.364 5.504 1.783 -0.0561 2.3316 1.4715 39525TIP3 H275150 1.217 5.474 1.800 0.0885 0.3459 -0.3511 39526TIP3 OH275151 0.107 0.901 3.998 -0.0689 -0.8808 0.0950 39526TIP3 H175152 0.080 0.809 3.996 0.5080 -1.0500 -0.9322 39526TIP3 H275153 0.192 0.902 3.954 -0.4376 0.2606 -0.6393 39527TIP3 OH275154 8.242 5.741 3.824 -0.2473 1.2874 0.6332 39527TIP3 H175155 8.280 5.799 3.758 2.5889 -0.4810 0.5518 39527TIP3 H275156 8.201 5.671 3.773 -0.4273 1.3042 0.7531 39528TIP3 OH275157 0.101 8.365 3.677 0.5605 -0.4304 0.3573 39528TIP3 H175158 0.012 8.379 3.644 0.5443 -0.6148 0.3224 39528TIP3 H275159 0.146 8.447 3.659 0.5861 -0.5687 -0.2285 39529TIP3 OH275160 10.236 5.127 13.508 0.1010 -0.1178 -0.5536 39529TIP3 H175161 10.182 5.151 13.433 1.2281 -0.4789 -1.5047 39529TIP3 H275162 10.306 5.074 13.472 0.2959 -0.8764 0.8577 39530TIP3 OH275163 9.327 4.809 3.244 0.3949 0.2516 0.1629 39530TIP3 H175164 9.238 4.843 3.254 -0.2347 0.3546 -4.0605 39530TIP3 H275165 9.382 4.887 3.237 0.3123 0.2727 -0.3226 39531TIP3 OH275166 9.968 4.036 0.265 0.1657 -0.2092 -0.4944 39531TIP3 H175167 9.929 3.987 0.337 -1.2988 0.8473 -0.5291 39531TIP3 H275168 9.955 4.128 0.289 0.2379 0.1541 -1.8038 39532TIP3 OH275169 10.855 6.430 4.646 -0.0249 0.8438 -0.0848 39532TIP3 H175170 10.838 6.436 4.552 -2.0005 -1.1935 0.0467 39532TIP3 H275171 10.915 6.356 4.655 -1.2307 -0.1352 0.3096 39533TIP3 OH275172 7.165 10.579 13.040 0.1544 -0.4481 0.4911 39533TIP3 H175173 7.094 10.543 12.987 1.0832 -1.7301 0.0603 39533TIP3 H275174 7.124 10.596 13.126 -0.9636 0.0937 -0.1242 39534TIP3 OH275175 1.444 6.484 3.570 -0.1197 0.0647 -0.6903 39534TIP3 H175176 1.520 6.541 3.583 0.5926 -0.9500 -0.2586 39534TIP3 H275177 1.422 6.494 3.477 2.6627 -2.1033 -1.7306 39535TIP3 OH275178 9.061 7.195 2.281 -0.1349 -0.5605 0.3384 39535TIP3 H175179 8.998 7.265 2.263 0.8821 0.3652 0.2814 39535TIP3 H275180 9.125 7.200 2.210 0.1985 -1.2583 0.5744 39536TIP3 OH275181 1.209 6.556 3.935 -0.0609 -0.0607 0.1462 39536TIP3 H175182 1.290 6.605 3.922 0.3981 -0.9472 -0.4870 39536TIP3 H275183 1.175 6.544 3.846 -0.4518 -0.4065 0.3430 39537TIP3 OH275184 0.735 0.902 2.029 0.3697 0.3776 -0.3874 39537TIP3 H175185 0.759 0.827 2.083 -0.4083 0.1766 -0.3168 39537TIP3 H275186 0.724 0.974 2.091 -0.4138 0.1737 -0.2863 39538TIP3 OH275187 0.228 6.266 0.090 -0.2248 -0.7920 0.3842 39538TIP3 H175188 0.171 6.279 0.166 -0.0556 -0.0534 0.3952 39538TIP3 H275189 0.173 6.219 0.027 -0.7210 -0.4517 0.5557 39539TIP3 OH275190 0.618 4.063 2.631 -0.4965 0.5296 -0.7642 39539TIP3 H175191 0.579 3.976 2.617 -1.0554 0.7179 -0.3900 39539TIP3 H275192 0.544 4.123 2.627 -0.2147 0.9123 -0.2398 39540TIP3 OH275193 7.830 1.301 0.158 -0.1971 0.1374 0.3360 39540TIP3 H175194 7.791 1.253 0.085 -1.0434 0.3907 0.6085 39540TIP3 H275195 7.760 1.360 0.188 -0.8999 -1.8767 3.1519 39541TIP3 OH275196 3.503 11.056 2.612 0.3212 0.1413 0.4131 39541TIP3 H175197 3.449 11.134 2.603 -1.0542 -0.7536 0.5992 39541TIP3 H275198 3.574 11.082 2.670 0.8776 1.7284 -0.9038 39542TIP3 OH275199 10.421 2.288 12.237 0.5631 -0.7541 0.2754 39542TIP3 H175200 10.500 2.326 12.200 0.4970 -0.9075 -0.0294 39542TIP3 H275201 10.433 2.193 12.229 0.1210 -0.7713 -0.2629 39543TIP3 OH275202 9.543 3.186 0.757 0.1156 0.1228 0.5151 39543TIP3 H175203 9.450 3.180 0.739 0.8649 -1.7785 -3.8441 39543TIP3 H275204 9.562 3.280 0.756 -1.6138 0.5072 0.9498 39544TIP3 OH275205 6.574 6.703 2.556 -0.1247 0.4639 0.2038 39544TIP3 H175206 6.486 6.715 2.519 -0.4835 0.4526 1.0419 39544TIP3 H275207 6.599 6.614 2.533 -1.3999 -0.4432 2.1495 39545TIP3 OH275208 1.637 1.660 3.268 0.5173 -0.5269 0.1587 39545TIP3 H175209 1.682 1.712 3.202 1.2098 0.4609 1.3642 39545TIP3 H275210 1.612 1.723 3.336 -0.4428 -1.4607 0.7082 39546TIP3 OH275211 11.005 9.598 1.371 0.4783 0.1931 -0.3636 39546TIP3 H175212 10.966 9.628 1.454 -1.6192 -0.5937 -0.9862 39546TIP3 H275213 11.000 9.502 1.376 -1.5707 0.1263 -2.1554 39547TIP3 OH275214 10.967 0.490 3.246 -0.3548 0.2350 0.1984 39547TIP3 H175215 10.885 0.536 3.228 0.5367 1.0485 -2.2436 39547TIP3 H275216 11.021 0.553 3.292 -0.3004 0.5334 -0.2625 39548TIP3 OH275217 0.695 4.490 2.003 -0.0767 0.0805 0.3253 39548TIP3 H175218 0.706 4.585 1.998 -0.4703 0.2564 2.1397 39548TIP3 H275219 0.763 4.461 2.064 0.0025 -0.8073 -0.1616 39549TIP3 OH275220 0.767 8.912 2.824 0.2123 -0.6598 -0.2782 39549TIP3 H175221 0.787 8.933 2.915 -1.9199 -1.2879 0.4067 39549TIP3 H275222 0.788 8.819 2.815 -0.3249 -0.7967 -0.1708 39550TIP3 OH275223 0.048 1.463 4.695 -0.2637 0.4012 -0.1932 39550TIP3 H175224 0.086 1.397 4.753 -0.0667 0.4583 -0.2580 39550TIP3 H275225 0.098 1.543 4.712 0.9705 -0.0064 -1.6877 39551TIP3 OH275226 1.462 4.389 4.644 -0.0767 -0.2451 0.1719 39551TIP3 H175227 1.490 4.336 4.719 0.4061 0.6368 0.6236 39551TIP3 H275228 1.535 4.450 4.628 -0.7383 0.4774 -0.1602 39552TIP3 OH275229 4.134 5.801 10.887 -0.0860 0.0230 0.4982 39552TIP3 H175230 4.063 5.793 10.951 1.5092 -0.3701 2.3088 39552TIP3 H275231 4.132 5.719 10.839 -1.8007 0.6278 -0.5937 39553TIP3 OH275232 7.869 7.002 5.183 -0.2424 -0.1936 0.0415 39553TIP3 H175233 7.786 7.008 5.231 0.4149 0.2039 1.1552 39553TIP3 H275234 7.879 7.088 5.143 -0.4960 -0.3339 -0.3337 39554TIP3 OH275235 5.183 9.547 2.116 0.0311 -0.3121 -0.2278 39554TIP3 H175236 5.122 9.614 2.144 1.6758 0.9408 0.4985 39554TIP3 H275237 5.203 9.497 2.195 0.7804 0.0009 -0.2067 39555TIP3 OH275238 0.757 1.351 3.391 -0.3426 -0.5172 0.4839 39555TIP3 H175239 0.726 1.405 3.464 -0.6029 -2.0453 1.5503 39555TIP3 H275240 0.770 1.264 3.429 2.1399 -0.7440 -0.6730 39556TIP3 OH275241 10.253 6.640 4.116 0.3179 0.0428 0.8938 39556TIP3 H175242 10.276 6.729 4.138 0.1107 -0.3355 2.7745 39556TIP3 H275243 10.179 6.649 4.055 1.7087 1.1315 -0.7489 39557TIP3 OH275244 11.521 5.145 3.656 -0.3452 -0.2591 0.2006 39557TIP3 H175245 11.443 5.109 3.698 -0.6917 -0.3499 -0.5043 39557TIP3 H275246 11.488 5.187 3.577 0.2098 0.5273 0.3784 39558TIP3 OH275247 5.535 3.976 4.902 -0.2081 0.4289 -0.0835 39558TIP3 H175248 5.548 4.007 4.991 -2.1369 -1.3516 0.8993 39558TIP3 H275249 5.611 4.010 4.854 0.8827 1.4524 2.1912 39559TIP3 OH275250 10.802 5.569 3.632 -0.0062 0.1167 0.4270 39559TIP3 H175251 10.726 5.571 3.690 0.4638 -0.4227 1.0691 39559TIP3 H275252 10.766 5.551 3.545 -0.7276 1.0539 0.5086 39560TIP3 OH275253 1.195 2.120 3.979 0.0167 -0.0471 0.8195 39560TIP3 H175254 1.248 2.120 3.899 -0.5517 1.5073 0.3914 39560TIP3 H275255 1.258 2.114 4.050 0.8371 1.9338 0.3351 39561TIP3 OH275256 7.775 2.034 0.888 0.6568 0.5599 -0.0366 39561TIP3 H175257 7.681 2.051 0.874 0.5319 -0.8406 -1.1911 39561TIP3 H275258 7.808 2.114 0.927 -1.2726 0.6681 1.5798 39562TIP3 OH275259 7.221 0.767 2.596 0.6395 -0.2652 0.3601 39562TIP3 H175260 7.153 0.772 2.529 0.9113 -0.0795 0.0962 39562TIP3 H275261 7.255 0.856 2.603 2.1283 -0.6859 -0.8464 39563TIP3 OH275262 0.295 9.441 2.092 0.7453 -0.1199 0.1694 39563TIP3 H175263 0.250 9.356 2.090 2.1344 -1.0715 3.1935 39563TIP3 H275264 0.253 9.492 2.023 -2.6299 -2.0382 0.5771 39564TIP3 OH275265 3.238 5.115 4.268 -0.2713 0.9212 0.9213 39564TIP3 H175266 3.322 5.111 4.315 1.1314 -0.8559 -1.5224 39564TIP3 H275267 3.249 5.186 4.205 -0.2466 0.1609 0.0484 39565TIP3 OH275268 6.529 2.548 12.491 0.1010 -0.4311 0.3435 39565TIP3 H175269 6.531 2.537 12.586 2.2443 0.3868 0.4435 39565TIP3 H275270 6.614 2.517 12.461 0.5058 1.7911 -0.9909 39566TIP3 OH275271 0.211 1.913 1.747 0.6856 0.1841 0.0776 39566TIP3 H175272 0.154 1.856 1.799 0.3615 -0.0251 -0.4960 39566TIP3 H275273 0.182 2.002 1.768 1.2815 0.1519 1.0764 39567TIP3 OH275274 8.179 7.342 4.550 -0.0159 0.0728 0.0928 39567TIP3 H175275 8.128 7.359 4.630 0.1316 -0.5246 0.3222 39567TIP3 H275276 8.156 7.251 4.527 0.6691 -0.0767 -0.0060 39568TIP3 OH275277 2.065 7.021 1.117 -0.1873 0.2067 0.5464 39568TIP3 H175278 2.090 7.076 1.043 0.4414 -0.9707 -0.1610 39568TIP3 H275279 1.969 7.021 1.116 -0.2280 -1.2024 -1.4228 39569TIP3 OH275280 9.070 8.819 2.147 0.2661 0.2248 -0.2866 39569TIP3 H175281 9.123 8.840 2.224 0.5290 1.8385 -0.8728 39569TIP3 H275282 9.022 8.899 2.128 -2.8091 -1.2735 0.4724 39570TIP3 OH275283 8.940 0.682 3.210 0.2151 0.1298 -0.6309 39570TIP3 H175284 8.860 0.733 3.197 0.0491 0.4554 1.3459 39570TIP3 H275285 9.011 0.743 3.191 0.0176 0.0332 -1.7342 39571TIP3 OH275286 8.256 8.030 12.890 -0.2908 0.3978 -0.3741 39571TIP3 H175287 8.289 8.057 12.805 -0.4322 -0.5233 -0.7347 39571TIP3 H275288 8.325 7.975 12.927 0.4703 2.0796 0.8267 39572TIP3 OH275289 2.261 8.317 1.871 0.0069 0.0890 -0.0242 39572TIP3 H175290 2.303 8.241 1.911 0.3109 0.4693 0.3774 39572TIP3 H275291 2.172 8.316 1.906 -0.1385 -0.3484 -0.3845 39573TIP3 OH275292 5.260 7.800 11.842 0.3911 -0.5819 0.2172 39573TIP3 H175293 5.276 7.713 11.806 2.0562 0.0011 -0.5785 39573TIP3 H275294 5.319 7.806 11.917 -1.1294 -0.8107 1.4744 39574TIP3 OH275295 8.051 9.583 3.959 0.0888 -0.0878 -0.1236 39574TIP3 H175296 7.983 9.624 3.906 0.5059 -1.8013 -2.0943 39574TIP3 H275297 8.119 9.558 3.897 1.0663 -1.3029 1.3538 39575TIP3 OH275298 2.222 3.223 2.682 0.8634 -0.4355 0.3586 39575TIP3 H175299 2.257 3.215 2.771 -0.7945 -2.1799 0.9350 39575TIP3 H275300 2.127 3.228 2.695 0.5227 -1.6575 -1.3158 39576TIP3 OH275301 11.310 2.978 3.351 -0.2456 0.2607 0.1389 39576TIP3 H175302 11.312 3.070 3.379 0.4069 1.1340 -2.5243 39576TIP3 H275303 11.216 2.959 3.340 -0.3635 0.6955 0.3555 39577TIP3 OH275304 0.547 0.563 10.831 0.1158 -0.4969 -0.0320 39577TIP3 H175305 0.581 0.481 10.868 -0.0738 -0.6088 -0.1039 39577TIP3 H275306 0.514 0.611 10.907 0.2828 -0.4588 0.0180 39578TIP3 OH275307 1.818 9.811 3.530 -0.6757 -0.5581 0.0121 39578TIP3 H175308 1.876 9.866 3.583 -0.5504 1.4314 -2.0071 39578TIP3 H275309 1.736 9.859 3.527 -1.0671 -1.2470 -0.5696 39579TIP3 OH275310 3.267 2.012 13.236 0.1290 0.1051 0.4678 39579TIP3 H175311 3.175 1.999 13.214 0.0025 1.7541 -0.1017 39579TIP3 H275312 3.288 1.941 13.297 -1.4500 -0.4088 0.4396 39580TIP3 OH275313 10.727 0.631 5.084 -0.0775 -0.2779 -0.6954 39580TIP3 H175314 10.675 0.561 5.044 0.9905 -1.3098 -0.3382 39580TIP3 H275315 10.800 0.586 5.125 0.9190 1.1098 -0.8771 39581TIP3 OH275316 1.617 5.141 12.260 0.1317 0.3820 0.9802 39581TIP3 H175317 1.712 5.132 12.258 0.2027 0.8969 -1.4778 39581TIP3 H275318 1.584 5.058 12.226 -0.2948 0.3606 1.4331 39582TIP3 OH275319 1.525 8.089 4.919 -0.1625 0.0183 0.1775 39582TIP3 H175320 1.538 8.020 4.854 -1.7001 -0.9799 0.8692 39582TIP3 H275321 1.592 8.072 4.985 0.2606 -0.0401 -0.2563 39583TIP3 OH275322 0.022 11.320 3.949 0.0702 0.0981 -0.0145 39583TIP3 H175323 0.096 11.350 3.896 -0.1453 1.0240 0.1965 39583TIP3 H275324 -0.026 11.260 3.892 -0.0992 0.9981 -0.8421 39584TIP3 OH275325 7.766 0.603 0.882 0.4813 0.0654 0.2974 39584TIP3 H175326 7.821 0.561 0.948 -0.5815 0.3854 1.4206 39584TIP3 H275327 7.746 0.534 0.819 1.1331 -0.3565 0.5410 39585TIP3 OH275328 11.039 4.243 8.496 -0.2181 0.1961 0.1723 39585TIP3 H175329 11.052 4.281 8.583 -3.1531 -0.5647 1.0411 39585TIP3 H275330 11.086 4.159 8.500 -0.0241 0.3300 0.8908 39586TIP3 OH275331 3.493 9.990 0.749 -0.4282 0.2532 0.3766 39586TIP3 H175332 3.480 9.906 0.793 1.4046 0.2394 0.9858 39586TIP3 H275333 3.407 10.032 0.751 -1.0985 -1.0998 1.1337 39587TIP3 OH275334 5.690 7.070 3.426 -0.1871 0.2178 -0.4544 39587TIP3 H175335 5.782 7.045 3.423 -0.0048 0.9360 -1.0127 39587TIP3 H275336 5.661 7.044 3.514 0.5337 -0.0384 -0.2871 39588TIP3 OH275337 0.599 9.304 5.237 -0.2633 0.3124 -0.2145 39588TIP3 H175338 0.509 9.330 5.218 0.1510 1.4582 -0.6531 39588TIP3 H275339 0.648 9.386 5.244 0.2213 -0.1036 2.9206 39589TIP3 OH275340 1.038 3.884 1.448 -0.0681 0.3552 -0.4318 39589TIP3 H175341 0.990 3.890 1.365 -1.2467 3.1558 0.3536 39589TIP3 H275342 1.067 3.973 1.466 0.6030 -0.2652 1.9359 39590TIP3 OH275343 9.794 4.036 12.330 0.2630 -0.3471 0.0625 39590TIP3 H175344 9.825 3.949 12.306 2.2387 0.6276 -1.2541 39590TIP3 H275345 9.824 4.048 12.421 0.1509 -0.9617 0.1847 39591TIP3 OH275346 4.660 9.579 13.146 -0.2664 0.5821 -0.2885 39591TIP3 H175347 4.705 9.555 13.065 1.1247 3.1915 -0.3730 39591TIP3 H275348 4.642 9.495 13.189 0.0292 -0.7968 -2.6927 39592TIP3 OH275349 11.375 6.333 1.229 0.4946 -0.7472 0.4083 39592TIP3 H175350 11.326 6.294 1.301 0.7587 -1.6718 0.1051 39592TIP3 H275351 11.312 6.388 1.183 -0.2971 -1.9901 -0.0300 39593TIP3 OH275352 3.282 0.800 2.441 -0.1394 0.8376 0.0881 39593TIP3 H175353 3.362 0.827 2.486 -0.2365 2.0402 -0.4035 39593TIP3 H275354 3.228 0.879 2.440 -0.8637 0.3466 -0.5630 39594TIP3 OH275355 8.488 7.340 11.209 0.6957 0.6942 0.2020 39594TIP3 H175356 8.405 7.367 11.172 -0.0403 0.5067 1.6467 39594TIP3 H275357 8.553 7.397 11.168 -0.1391 0.8828 -0.8911 39595TIP3 OH275358 10.569 4.802 1.799 -0.4863 0.1373 -0.2964 39595TIP3 H175359 10.630 4.759 1.859 -1.0215 -1.0700 -0.6025 39595TIP3 H275360 10.599 4.893 1.796 0.0999 0.0066 1.0803 39596TIP3 OH275361 10.329 5.054 3.267 -0.0657 -0.0821 -0.1746 39596TIP3 H175362 10.382 4.988 3.311 -3.0735 -0.7364 2.8030 39596TIP3 H275363 10.283 5.006 3.198 -0.6286 -0.6370 0.5820 39597TIP3 OH275364 9.742 2.684 3.818 -0.5819 -0.7708 0.5426 39597TIP3 H175365 9.760 2.773 3.791 -2.3629 0.1983 2.2561 39597TIP3 H275366 9.777 2.678 3.907 0.5205 -2.1672 0.0461 39598TIP3 OH275367 10.172 1.925 10.144 -0.0922 -0.2045 -0.2698 39598TIP3 H175368 10.119 1.921 10.064 -3.2087 -1.0329 1.6848 39598TIP3 H275369 10.147 2.007 10.186 -0.6695 -1.0880 1.1930 39599TIP3 OH275370 3.157 2.020 2.380 -0.0755 0.1668 0.0198 39599TIP3 H175371 3.127 2.096 2.431 -1.8859 -0.1523 -0.4792 39599TIP3 H275372 3.099 1.949 2.408 1.3177 -0.9497 0.1662 39600TIP3 OH275373 1.904 7.393 4.007 0.3673 -0.0217 -0.0899 39600TIP3 H175374 1.886 7.310 3.964 -0.3507 -0.5305 1.1358 39600TIP3 H275375 1.973 7.433 3.954 0.4612 -1.2160 -0.9132 39601TIP3 OH275376 2.308 10.747 4.463 -0.5589 0.2036 0.2334 39601TIP3 H175377 2.252 10.682 4.421 1.2999 -1.1481 -0.2537 39601TIP3 H275378 2.329 10.709 4.549 -0.1313 0.5524 0.2852 39602TIP3 OH275379 9.409 5.981 3.391 0.0660 -0.6867 0.1620 39602TIP3 H175380 9.460 6.061 3.399 1.0905 -1.3032 -0.0147 39602TIP3 H275381 9.458 5.927 3.329 -1.7262 -0.5934 -1.4154 39603TIP3 OH275382 5.817 1.014 2.751 -0.1008 0.2128 -0.2170 39603TIP3 H175383 5.750 0.985 2.813 -0.2855 -0.1393 -0.5752 39603TIP3 H275384 5.879 1.065 2.804 -0.5098 0.3194 0.1639 39604TIP3 OH275385 5.791 10.687 2.938 0.3211 -0.7920 0.6477 39604TIP3 H175386 5.886 10.679 2.936 0.5858 1.3478 -2.2576 39604TIP3 H275387 5.759 10.597 2.933 2.2442 -1.4785 -0.3778 39605TIP3 OH275388 8.533 2.676 9.323 -0.0466 -0.9189 0.5728 39605TIP3 H175389 8.482 2.630 9.390 0.5151 1.1240 2.5422 39605TIP3 H275390 8.528 2.768 9.348 3.0762 -0.4240 -0.1933 39606TIP3 OH275391 6.628 1.093 2.782 -0.4927 0.1653 -0.3000 39606TIP3 H175392 6.720 1.118 2.791 -0.3196 -0.8183 0.8989 39606TIP3 H275393 6.614 1.088 2.688 2.0024 -4.0828 -0.7151 39607TIP3 OH275394 3.895 3.092 9.788 -0.2120 0.0987 0.1747 39607TIP3 H175395 3.813 3.043 9.794 -0.3791 0.2893 -0.4687 39607TIP3 H275396 3.963 3.025 9.783 -0.5551 -0.1414 -2.4636 39608TIP3 OH275397 7.015 1.992 3.068 -0.8233 -0.0074 -0.1585 39608TIP3 H175398 6.966 2.067 3.034 -1.0669 -0.3749 -0.6296 39608TIP3 H275399 7.107 2.013 3.050 -0.7958 0.6600 0.6821 39609TIP3 OH275400 7.566 2.991 4.707 0.3386 0.0484 0.0330 39609TIP3 H175401 7.623 2.929 4.661 -0.0381 0.5995 -1.2192 39609TIP3 H275402 7.478 2.969 4.677 0.3014 2.0391 -1.5531 39610TIP3 OH275403 7.592 11.631 3.824 0.0923 -0.0307 -0.7348 39610TIP3 H175404 7.555 11.604 3.740 1.1064 -0.6125 -1.0053 39610TIP3 H275405 7.588 11.552 3.879 -2.1133 0.7565 0.3629 39611TIP3 OH275406 10.448 3.419 3.491 0.0894 -0.1378 -0.1842 39611TIP3 H175407 10.409 3.378 3.414 0.9686 0.8256 -1.1850 39611TIP3 H275408 10.411 3.507 3.492 1.8761 0.6701 -0.9344 39612TIP3 OH275409 10.596 6.053 13.551 -0.0770 -0.3006 -0.8139 39612TIP3 H175410 10.681 6.082 13.519 0.3888 -2.2184 -1.3974 39612TIP3 H275411 10.541 6.131 13.544 1.9511 1.4127 0.9826 39613TIP3 OH275412 5.101 0.314 3.374 0.0600 0.6956 0.6135 39613TIP3 H175413 5.079 0.242 3.434 2.1991 -0.2298 0.3839 39613TIP3 H275414 5.102 0.273 3.288 -0.2397 1.3840 0.2778 39614TIP3 OH275415 10.906 7.717 12.436 0.1706 0.4436 -0.0387 39614TIP3 H175416 10.958 7.792 12.406 1.2666 -0.5467 -0.7239 39614TIP3 H275417 10.969 7.645 12.440 -0.8758 -0.4656 0.5245 39615TIP3 OH275418 1.220 0.922 2.804 -0.3941 0.0437 -1.0317 39615TIP3 H175419 1.289 0.891 2.863 1.7120 1.1667 -2.7511 39615TIP3 H275420 1.184 0.842 2.765 0.1754 -0.5516 -0.3689 39616TIP3 OH275421 4.082 7.627 1.808 0.0500 0.3457 -0.1080 39616TIP3 H175422 4.043 7.607 1.893 -0.4179 -0.6507 -0.5376 39616TIP3 H275423 4.162 7.675 1.829 0.0593 -0.0807 0.9025 39617TIP3 OH275424 2.810 11.630 4.456 0.4830 0.5476 0.5050 39617TIP3 H175425 2.793 11.618 4.363 -0.2120 0.3988 0.6434 39617TIP3 H275426 2.837 11.544 4.487 2.4339 0.9875 0.1057 39618TIP3 OH275427 0.315 9.113 5.146 -0.2414 0.6760 0.1396 39618TIP3 H175428 0.229 9.093 5.108 0.9669 -0.1790 -2.3899 39618TIP3 H275429 0.344 9.192 5.099 1.0310 -0.0060 -0.2610 39619TIP3 OH275430 1.942 7.468 1.236 0.5967 -0.2021 0.2103 39619TIP3 H175431 2.029 7.462 1.195 0.3867 0.9723 -0.4420 39619TIP3 H275432 1.959 7.504 1.323 0.8249 -0.6900 0.3765 39620TIP3 OH275433 3.456 9.659 4.360 -0.5632 0.0401 -0.4810 39620TIP3 H175434 3.509 9.596 4.408 0.8243 1.4958 -0.0216 39620TIP3 H275435 3.505 9.677 4.280 -1.1676 0.1863 -0.8238 39621TIP3 OH275436 2.906 0.870 4.104 0.4011 -0.2599 -0.1461 39621TIP3 H175437 2.934 0.962 4.105 1.3442 -0.5182 1.4694 39621TIP3 H275438 2.838 0.866 4.037 0.9758 1.4192 -0.8923 39622TIP3 OH275439 9.881 0.962 11.356 -0.0075 -0.1427 -0.1744 39622TIP3 H175440 9.861 1.031 11.293 2.9194 -0.0085 -1.1062 39622TIP3 H275441 9.873 1.004 11.441 -1.4380 0.4029 -0.5441 39623TIP3 OH275442 0.438 11.063 0.162 0.1381 0.3300 0.0035 39623TIP3 H175443 0.370 11.130 0.170 -0.1765 0.2298 -1.5247 39623TIP3 H275444 0.431 11.012 0.243 -0.6983 1.1495 0.4666 39624TIP3 OH275445 8.863 4.384 0.038 -0.0089 -0.8759 -0.1394 39624TIP3 H175446 8.780 4.420 0.006 -0.0896 0.1705 1.1865 39624TIP3 H275447 8.839 4.330 0.113 0.5175 -0.2648 0.4882 39625TIP3 OH275448 10.401 7.855 3.269 0.0652 -0.3894 -0.3529 39625TIP3 H175449 10.325 7.854 3.212 -0.8930 0.4883 0.8654 39625TIP3 H275450 10.452 7.930 3.240 0.0221 -0.4588 -0.6077 39626TIP3 OH275451 1.317 3.435 2.881 -0.2905 -0.2292 0.0763 39626TIP3 H175452 1.284 3.525 2.881 -1.1147 -0.5162 0.1596 39626TIP3 H275453 1.356 3.424 2.968 -0.6186 -0.1000 0.2423 39627TIP3 OH275454 4.471 8.443 3.378 0.3756 -0.0584 0.2550 39627TIP3 H175455 4.454 8.405 3.464 0.8658 2.0274 1.3296 39627TIP3 H275456 4.385 8.468 3.345 -0.0613 -2.6219 -0.8225 39628TIP3 OH275457 7.888 7.829 1.671 0.5594 0.2622 -0.1758 39628TIP3 H175458 7.864 7.921 1.669 -0.3669 0.0177 -2.3987 39628TIP3 H275459 7.976 7.826 1.633 0.7297 0.2391 0.2073 39629TIP3 OH275460 10.104 6.264 1.283 0.0362 -0.1188 0.0021 39629TIP3 H175461 10.084 6.342 1.231 1.0217 -0.2213 -0.5681 39629TIP3 H275462 10.111 6.297 1.373 0.9811 0.5658 -0.3066 39630TIP3 OH275463 7.948 1.934 3.400 0.0821 -0.1302 -0.0393 39630TIP3 H175464 7.946 1.995 3.474 1.0518 -0.3812 0.2161 39630TIP3 H275465 7.955 1.990 3.322 1.6727 0.1121 0.2306 39631TIP3 OH275466 8.076 7.786 3.699 -0.3735 -0.9945 -0.0961 39631TIP3 H175467 8.109 7.805 3.612 0.1852 0.1931 0.3580 39631TIP3 H275468 8.135 7.719 3.733 -0.3864 -1.2096 -0.4952 39632TIP3 OH275469 2.979 2.887 4.115 0.0490 0.0261 -0.1537 39632TIP3 H175470 2.967 2.846 4.201 -2.6023 -0.9665 -0.8839 39632TIP3 H275471 3.027 2.967 4.134 1.9857 -1.4565 1.8540 39633TIP3 OH275472 5.956 8.352 3.193 0.4207 0.5774 0.2192 39633TIP3 H175473 5.899 8.414 3.238 0.8757 0.8292 0.4511 39633TIP3 H275474 5.945 8.270 3.240 -0.7231 0.2834 -0.5161 39634TIP3 OH275475 4.504 4.193 3.542 0.7094 -0.2179 0.0172 39634TIP3 H175476 4.581 4.220 3.592 -0.0156 2.4805 -0.1937 39634TIP3 H275477 4.433 4.250 3.574 -1.7461 -3.7327 1.4854 39635TIP3 OH275478 3.907 0.207 12.049 0.1501 -0.4119 0.1743 39635TIP3 H175479 3.947 0.274 11.993 0.8094 -1.0285 -0.1075 39635TIP3 H275480 3.977 0.143 12.064 0.4649 0.4455 2.8932 39636TIP3 OH275481 9.759 9.964 2.216 -0.3169 -0.2634 -0.3964 39636TIP3 H175482 9.683 9.989 2.163 -0.3431 -2.1099 -1.3070 39636TIP3 H275483 9.722 9.912 2.287 -0.1260 1.0003 0.6753 39637TIP3 OH275484 8.582 9.760 3.918 -0.1681 -0.0986 -0.1532 39637TIP3 H175485 8.555 9.725 4.002 -1.2721 -1.3506 -0.9874 39637TIP3 H275486 8.557 9.853 3.921 -1.5149 -0.4569 0.3657 39638TIP3 OH275487 8.550 0.196 9.519 0.8395 0.3969 -0.3787 39638TIP3 H175488 8.638 0.177 9.553 0.3558 2.2548 2.2367 39638TIP3 H275489 8.495 0.127 9.556 0.5001 1.8169 1.9517 39639TIP3 OH275490 2.335 1.710 4.623 -0.1060 0.4501 -0.4360 39639TIP3 H175491 2.383 1.697 4.704 -1.4835 -0.3004 0.2991 39639TIP3 H275492 2.315 1.804 4.622 0.1688 0.5148 -0.0486 39640TIP3 OH275493 10.755 3.273 12.201 -0.6092 0.6369 -0.4049 39640TIP3 H175494 10.765 3.220 12.280 -1.7117 0.8249 -0.1192 39640TIP3 H275495 10.661 3.289 12.195 -0.2921 2.7668 -0.3472 39641TIP3 OH275496 2.755 0.117 3.068 -0.0742 -0.0344 0.2954 39641TIP3 H175497 2.723 0.144 3.153 0.5755 -0.2230 0.6083 39641TIP3 H275498 2.768 0.199 3.019 0.0668 0.1081 0.5707 39642TIP3 OH275499 2.429 3.800 3.715 1.1532 0.1449 0.3468 39642TIP3 H175500 2.522 3.814 3.731 1.3466 -0.7578 0.0738 39642TIP3 H275501 2.388 3.804 3.801 1.6852 -1.1370 0.6756 39643TIP3 OH275502 5.525 1.412 3.757 -0.2229 -0.3474 -0.0902 39643TIP3 H175503 5.555 1.321 3.749 -1.1060 -0.6502 -0.1055 39643TIP3 H275504 5.458 1.420 3.689 -0.9505 -0.0259 0.6568 39644TIP3 OH275505 10.259 9.532 1.943 -0.9807 -0.2750 -0.1657 39644TIP3 H175506 10.285 9.481 2.020 -2.5681 0.2307 0.7505 39644TIP3 H275507 10.339 9.574 1.913 -0.4348 0.0023 1.6003 39645TIP3 OH275508 8.578 3.752 11.265 0.4510 0.2723 0.1056 39645TIP3 H175509 8.623 3.709 11.338 0.7495 -0.3458 -0.4354 39645TIP3 H275510 8.644 3.812 11.229 0.8007 -0.4937 -0.5672 39646TIP3 OH275511 5.915 7.785 2.270 -0.1382 0.4760 0.3216 39646TIP3 H175512 5.974 7.710 2.261 -0.2122 0.6387 -3.1108 39646TIP3 H275513 5.854 7.776 2.196 -1.5853 2.7090 1.1408 39647TIP3 OH275514 9.779 3.002 11.474 0.1693 0.2602 0.0302 39647TIP3 H175515 9.700 2.975 11.521 -1.6449 2.4991 -1.5218 39647TIP3 H275516 9.763 2.974 11.384 0.9215 1.1846 -0.4048 39648TIP3 OH275517 11.354 3.270 11.258 0.0929 0.3413 0.1292 39648TIP3 H175518 11.267 3.288 11.223 1.0212 0.9991 -2.0185 39648TIP3 H275519 11.341 3.198 11.320 -1.8991 0.1697 -0.4309 39649TIP3 OH275520 1.350 9.317 0.035 -0.2299 0.7874 0.3352 39649TIP3 H175521 1.444 9.337 0.032 -0.0907 0.0629 -0.2129 39649TIP3 H275522 1.342 9.234 -0.011 -1.0909 0.6420 0.7396 39650TIP3 OH275523 4.860 11.618 1.428 0.0868 0.6005 -0.2134 39650TIP3 H175524 4.879 11.566 1.505 -1.7949 -1.3832 -0.9980 39650TIP3 H275525 4.773 11.655 1.445 0.9986 2.8474 -0.0616 39651TIP3 OH275526 10.190 9.432 3.677 0.3364 0.5911 0.6480 39651TIP3 H175527 10.244 9.511 3.688 -0.8783 1.3241 1.6860 39651TIP3 H275528 10.199 9.410 3.584 1.4341 1.4115 0.5381 39652TIP3 OH275529 5.168 3.368 1.067 -0.5613 -0.0415 -0.0311 39652TIP3 H175530 5.106 3.297 1.048 -1.0277 0.5012 -0.5734 39652TIP3 H275531 5.201 3.394 0.981 -0.9486 0.8947 0.0945 39653TIP3 OH275532 8.761 5.536 1.541 0.0672 0.3720 -0.2811 39653TIP3 H175533 8.723 5.557 1.455 1.1248 -0.9507 -1.1228 39653TIP3 H275534 8.697 5.566 1.604 -1.8557 -0.7380 -1.6093 39654TIP3 OH275535 10.109 1.052 10.544 -0.6293 -0.3417 -0.0949 39654TIP3 H175536 10.113 1.120 10.478 1.0570 -0.0523 0.2592 39654TIP3 H275537 10.066 0.978 10.501 -2.0149 0.7447 -0.6336 39655TIP3 OH275538 11.274 9.738 3.578 -0.6763 0.6082 0.1803 39655TIP3 H175539 11.285 9.832 3.564 -1.2037 0.4103 -1.9687 39655TIP3 H275540 11.179 9.725 3.577 -0.6548 0.1470 1.5240 39656TIP3 OH275541 4.437 1.541 3.325 0.1515 -0.4849 0.5282 39656TIP3 H175542 4.352 1.582 3.310 0.1474 -1.1586 -1.4872 39656TIP3 H275543 4.416 1.452 3.354 0.1167 -1.1988 -1.5605 39657TIP3 OH275544 2.094 4.879 13.191 0.3135 -0.1043 -0.2834 39657TIP3 H175545 2.091 4.788 13.162 -1.6915 -0.2393 0.1978 39657TIP3 H275546 2.003 4.907 13.191 0.6863 1.2814 1.5321 39658TIP3 OH275547 7.960 1.668 3.204 0.1223 -0.1657 0.3647 39658TIP3 H175548 7.974 1.747 3.257 3.3669 -0.9497 0.8471 39658TIP3 H275549 7.971 1.697 3.114 1.9842 -0.1187 0.5749 39659TIP3 OH275550 0.077 6.651 2.836 0.4906 -0.7290 -0.2958 39659TIP3 H175551 0.125 6.646 2.753 0.4486 0.8451 -0.4447 39659TIP3 H275552 0.136 6.612 2.900 -0.3427 -4.0494 -1.3484 39660TIP3 OH275553 11.005 6.859 4.945 0.3915 -0.1820 -0.0763 39660TIP3 H175554 10.994 6.771 4.911 -0.1174 0.3593 -1.4038 39660TIP3 H275555 11.019 6.913 4.867 0.5138 0.9399 0.6920 39661TIP3 OH275556 6.458 8.142 2.778 -0.3841 -0.1457 -0.3498 39661TIP3 H175557 6.437 8.152 2.870 0.5716 -0.8033 -0.0402 39661TIP3 H275558 6.553 8.154 2.773 -0.4499 0.1020 -1.2800 39662TIP3 OH275559 7.994 7.743 2.853 0.2341 -0.3513 -0.4050 39662TIP3 H175560 7.922 7.800 2.828 1.8033 1.2751 -1.3954 39662TIP3 H275561 8.035 7.718 2.771 2.1879 0.6623 0.1928 39663TIP3 OH275562 11.224 11.115 4.248 -0.5500 -0.3475 0.0299 39663TIP3 H175563 11.266 11.045 4.298 -1.7994 -0.9134 0.3316 39663TIP3 H275564 11.133 11.087 4.239 -1.5732 2.0652 1.7405 39664TIP3 OH275565 2.160 4.565 13.300 0.1488 -0.1634 0.0341 39664TIP3 H175566 2.217 4.629 13.343 -2.0921 2.2625 -0.3657 39664TIP3 H275567 2.090 4.550 13.364 -1.2592 0.6144 -1.2931 39665TIP3 OH275568 6.967 8.077 4.295 -0.0583 -0.1653 -0.7000 39665TIP3 H175569 6.928 8.030 4.368 0.0429 0.3001 -0.3451 39665TIP3 H275570 6.894 8.096 4.236 -0.5126 1.3318 0.2955 39666TIP3 OH275571 10.557 0.070 1.470 0.1050 0.3112 -0.2706 39666TIP3 H175572 10.580 0.163 1.472 -0.5504 0.4649 0.3342 39666TIP3 H275573 10.463 0.068 1.489 -0.1557 -0.3910 -1.5164 39667TIP3 OH275574 11.287 7.068 2.366 -0.0617 -0.2679 -0.5147 39667TIP3 H175575 11.271 7.028 2.452 -1.2884 -1.0249 -1.0684 39667TIP3 H275576 11.316 7.157 2.387 2.4163 -1.2821 0.7362 39668TIP3 OH275577 7.716 1.302 3.465 0.2446 0.0094 -0.1387 39668TIP3 H175578 7.668 1.291 3.547 -0.4097 -0.2610 -0.5534 39668TIP3 H275579 7.752 1.215 3.447 -1.0237 -0.3612 -1.0010 39669TIP3 OH275580 7.846 5.953 13.546 -0.3576 0.6716 0.1685 39669TIP3 H175581 7.755 5.956 13.576 -0.2972 -1.6177 0.7558 39669TIP3 H275582 7.840 5.924 13.455 -0.2003 -1.0356 0.6681 39670TIP3 OH275583 10.067 3.384 12.599 0.4638 -0.3163 -0.4832 39670TIP3 H175584 10.152 3.360 12.563 -0.4481 -1.3601 -2.0365 39670TIP3 H275585 10.074 3.478 12.617 1.4981 -0.1001 -1.8738 39671TIP3 OH275586 11.593 10.381 4.924 -0.1880 0.0412 0.8144 39671TIP3 H175587 11.537 10.454 4.899 0.7980 0.6323 0.2568 39671TIP3 H275588 11.646 10.415 4.995 -0.6418 -0.5670 1.4503 39672TIP3 OH275589 2.670 3.336 2.408 0.5508 -0.0047 1.2152 39672TIP3 H175590 2.748 3.280 2.410 -0.6255 -2.1184 -2.4509 39672TIP3 H275591 2.687 3.397 2.337 -0.3269 0.9156 1.7769 39673TIP3 OH275592 4.140 5.662 11.226 0.0094 0.0418 0.2510 39673TIP3 H175593 4.106 5.616 11.302 -1.9140 0.1432 -0.4815 39673TIP3 H275594 4.063 5.674 11.169 1.6084 -1.2960 -2.3497 39674TIP3 OH275595 0.710 1.668 0.227 0.0825 0.0797 -0.6154 39674TIP3 H175596 0.618 1.657 0.252 0.3635 0.1617 0.5516 39674TIP3 H275597 0.732 1.587 0.180 -0.9885 0.7282 -2.3024 39675TIP3 OH275598 3.011 7.813 3.630 0.4123 0.3050 -0.1275 39675TIP3 H175599 2.978 7.778 3.547 0.4664 -0.3367 0.1100 39675TIP3 H275600 3.053 7.737 3.672 -1.7967 -0.0510 1.6276 39676TIP3 OH275601 5.361 8.957 11.578 -0.0994 -0.1422 0.0414 39676TIP3 H175602 5.354 9.035 11.632 0.4263 -0.4631 0.5821 39676TIP3 H275603 5.287 8.963 11.517 -0.1307 0.7078 0.1583 39677TIP3 OH275604 3.634 3.043 4.143 0.5853 0.4291 0.6684 39677TIP3 H175605 3.720 3.053 4.183 1.0454 2.4479 -0.6289 39677TIP3 H275606 3.632 3.110 4.074 0.0034 -2.8860 -2.9147 39678TIP3 OH275607 1.982 10.913 2.372 0.1119 0.0746 -0.3943 39678TIP3 H175608 2.041 10.885 2.443 -0.6664 -0.9700 -0.1363 39678TIP3 H275609 1.899 10.870 2.391 0.0977 -0.8997 -2.3658 39679TIP3 OH275610 10.512 8.493 11.563 -0.0365 -0.5168 0.2351 39679TIP3 H175611 10.479 8.431 11.628 0.7981 -0.6712 0.5269 39679TIP3 H275612 10.527 8.574 11.613 -0.1194 -0.4037 0.0758 39680TIP3 OH275613 5.543 7.871 3.445 -0.0939 -0.2787 0.1220 39680TIP3 H175614 5.492 7.843 3.368 -0.3500 -0.3913 0.3293 39680TIP3 H275615 5.526 7.803 3.511 1.0352 -0.7889 -0.0937 39681TIP3 OH275616 10.079 9.510 1.366 -0.1060 0.2657 0.4111 39681TIP3 H175617 10.152 9.571 1.351 -0.0045 -0.1710 -1.0932 39681TIP3 H275618 10.117 9.440 1.419 1.1490 -0.8791 -1.8441 39682TIP3 OH275619 1.759 5.672 5.093 0.4201 -0.7331 0.1053 39682TIP3 H175620 1.707 5.719 5.159 1.3864 0.2671 0.1800 39682TIP3 H275621 1.757 5.729 5.016 1.1330 -0.8296 0.0075 39683TIP3 OH275622 0.560 9.506 1.938 0.1069 -0.2889 0.3001 39683TIP3 H175623 0.516 9.506 1.853 -0.2263 0.3419 0.4685 39683TIP3 H275624 0.490 9.488 2.001 0.2457 -0.1585 0.4932 39684TIP3 OH275625 11.044 5.697 3.440 0.1196 0.4753 -0.1844 39684TIP3 H175626 10.962 5.747 3.448 0.5239 1.2569 -0.7279 39684TIP3 H275627 11.075 5.689 3.530 -0.9180 -0.4713 0.1075 39685TIP3 OH275628 6.215 2.650 12.062 0.0403 -0.2445 -0.0435 39685TIP3 H175629 6.174 2.694 11.988 0.8908 -1.9545 -1.6248 39685TIP3 H275630 6.302 2.689 12.068 0.8856 -1.7523 -1.6043 39686TIP3 OH275631 3.107 5.970 2.476 -0.1192 0.4919 -0.1596 39686TIP3 H175632 3.043 6.013 2.419 -0.2385 -1.0648 -1.2456 39686TIP3 H275633 3.152 5.908 2.419 0.9855 0.1352 1.0583 39687TIP3 OH275634 9.317 10.626 1.924 -0.7323 -0.0692 0.1319 39687TIP3 H175635 9.385 10.594 1.984 -0.4601 -0.1419 -0.2115 39687TIP3 H275636 9.264 10.685 1.977 -0.1194 0.3543 0.2778 39688TIP3 OH275637 8.521 8.452 3.239 0.1540 -0.0899 -0.1030 39688TIP3 H175638 8.582 8.379 3.227 -0.4403 -0.3688 -1.7112 39688TIP3 H275639 8.450 8.416 3.292 1.1557 0.1272 1.4487 39689TIP3 OH275640 9.865 8.278 4.048 0.0612 0.3239 0.4099 39689TIP3 H175641 9.857 8.313 3.960 -0.4870 -1.3513 -0.2366 39689TIP3 H275642 9.775 8.275 4.081 0.0118 -1.0953 0.1862 39690TIP3 OH275643 9.479 6.059 2.779 0.3661 0.4671 0.3375 39690TIP3 H175644 9.478 5.965 2.766 3.0506 0.4517 -0.2776 39690TIP3 H275645 9.539 6.073 2.852 1.2562 1.7551 -0.5834 39691TIP3 OH275646 1.125 5.652 12.022 -0.2361 -0.7843 -0.2406 39691TIP3 H175647 1.139 5.571 12.072 -0.2729 -1.1832 -0.8648 39691TIP3 H275648 1.198 5.656 11.961 0.4629 0.3212 0.6233 39692TIP3 OH275649 3.302 6.299 2.427 0.2542 -0.2905 -0.0867 39692TIP3 H175650 3.207 6.298 2.424 0.2674 -0.4512 -0.4824 39692TIP3 H275651 3.324 6.382 2.470 0.0133 1.1109 -2.5203 39693TIP3 OH275652 2.944 6.307 1.221 0.1403 0.7392 -0.7541 39693TIP3 H175653 2.956 6.337 1.311 1.4100 0.7111 -0.8988 39693TIP3 H275654 2.907 6.219 1.230 0.5829 0.6000 -0.2506 39694TIP3 OH275655 7.180 7.503 5.090 -0.4744 -0.3477 0.1806 39694TIP3 H175656 7.183 7.554 5.170 -2.7726 -0.6742 0.5537 39694TIP3 H275657 7.095 7.525 5.051 0.0082 -1.2269 -1.4518 39695TIP3 OH275658 8.701 7.579 4.971 -0.0162 -0.0806 0.3764 39695TIP3 H175659 8.623 7.597 5.023 0.8331 0.7194 1.3881 39695TIP3 H275660 8.774 7.615 5.021 0.8641 0.5033 -1.2476 39696TIP3 OH275661 11.446 8.868 4.898 -0.1332 -0.2334 0.2250 39696TIP3 H175662 11.417 8.820 4.820 -0.9873 0.8056 -0.1259 39696TIP3 H275663 11.364 8.893 4.942 0.1554 2.5496 -0.6307 39697TIP3 OH275664 7.817 3.452 0.246 0.3054 0.2826 -0.2503 39697TIP3 H175665 7.744 3.514 0.250 0.8834 0.9582 -0.0189 39697TIP3 H275666 7.822 3.416 0.335 0.6010 0.6400 -0.1227 39698TIP3 OH275667 2.349 6.221 4.457 0.1153 0.1325 0.1435 39698TIP3 H175668 2.290 6.292 4.431 0.2697 0.2795 0.1939 39698TIP3 H275669 2.409 6.262 4.520 -0.9206 -0.4612 1.5690 39699TIP3 OH275670 2.049 0.334 3.192 -0.4895 0.3263 0.2523 39699TIP3 H175671 2.026 0.423 3.218 1.3166 1.0298 -0.4196 39699TIP3 H275672 2.140 0.323 3.221 -0.4074 -0.9968 -0.4309 39700TIP3 OH275673 3.363 9.998 3.442 -0.0661 0.0571 -0.4552 39700TIP3 H175674 3.402 9.929 3.387 -0.2181 -0.4218 0.0244 39700TIP3 H275675 3.310 10.050 3.382 -3.6014 -2.8821 -0.2035 39701TIP3 OH275676 4.969 2.904 3.523 0.2977 -0.3457 0.2183 39701TIP3 H175677 5.022 2.983 3.519 -0.5682 0.2241 -0.7339 39701TIP3 H275678 4.966 2.872 3.432 1.6553 -2.1942 0.7633 39702TIP3 OH275679 4.325 9.465 12.851 -0.5660 -0.2532 -0.4434 39702TIP3 H175680 4.245 9.476 12.800 -0.6173 -0.2820 -0.3689 39702TIP3 H275681 4.350 9.373 12.837 -0.2158 -0.0824 -0.9524 39703TIP3 OH275682 1.680 8.995 11.602 -0.1468 0.6295 -0.7621 39703TIP3 H175683 1.633 8.965 11.525 0.0731 0.7465 -0.9426 39703TIP3 H275684 1.766 8.953 11.597 0.4809 1.9314 -1.4776 39704TIP3 OH275685 4.422 8.340 3.878 0.4120 -0.0872 -0.2347 39704TIP3 H175686 4.452 8.279 3.946 -2.3386 -0.9329 0.3194 39704TIP3 H275687 4.350 8.388 3.918 2.0668 3.2481 -0.8534 39705TIP3 OH275688 0.583 9.158 12.401 -0.3326 -0.6091 -0.5061 39705TIP3 H175689 0.634 9.199 12.331 -1.4208 0.1131 -0.8977 39705TIP3 H275690 0.575 9.227 12.467 -1.8735 -0.2754 -1.0147 39706TIP3 OH275691 10.733 6.940 3.145 0.9514 -0.5104 -0.0256 39706TIP3 H175692 10.655 6.948 3.090 1.2373 -0.4167 -0.4200 39706TIP3 H275693 10.720 7.007 3.213 0.0385 -1.4181 0.7258 39707TIP3 OH275694 3.328 11.272 0.752 -0.0706 0.0943 0.0721 39707TIP3 H175695 3.315 11.366 0.757 -1.8822 -0.1160 0.0308 39707TIP3 H275696 3.419 11.261 0.724 0.2319 1.8091 0.3158 39708TIP3 OH275697 1.711 4.586 1.770 0.3299 0.2758 0.2180 39708TIP3 H175698 1.806 4.575 1.777 0.4866 1.2447 -0.2231 39708TIP3 H275699 1.696 4.602 1.677 -0.3783 -0.7826 0.1425 39709TIP3 OH275700 7.507 9.495 3.830 0.3455 0.5316 -0.3796 39709TIP3 H175701 7.601 9.480 3.819 0.3850 0.1480 0.3985 39709TIP3 H275702 7.493 9.487 3.924 -0.4916 0.4517 -0.5096 39710TIP3 OH275703 1.865 8.849 4.395 -0.1434 0.5466 -0.0972 39710TIP3 H175704 1.913 8.812 4.321 1.4829 -0.7494 1.4871 39710TIP3 H275705 1.912 8.930 4.417 0.3915 0.0933 0.4790 39711TIP3 OH275706 11.116 8.895 0.245 -0.0697 -0.1456 0.1856 39711TIP3 H175707 11.037 8.869 0.197 -0.3392 1.5231 -0.3421 39711TIP3 H275708 11.113 8.843 0.325 -0.2323 -2.1306 -1.0443 39712TIP3 OH275709 4.383 8.112 3.312 0.4414 0.0843 -0.1216 39712TIP3 H175710 4.339 8.085 3.393 -1.0108 -2.6921 -1.6801 39712TIP3 H275711 4.313 8.150 3.258 1.0891 0.6183 -0.5911 39713TIP3 OH275712 9.491 6.291 1.499 -0.0711 0.0229 -0.0926 39713TIP3 H175713 9.417 6.349 1.479 -0.1509 -0.2549 -0.6000 39713TIP3 H275714 9.566 6.333 1.457 -0.5373 -1.4828 -2.6153 39714TIP3 OH275715 4.687 10.706 2.891 0.0285 0.2666 -0.2698 39714TIP3 H175716 4.770 10.718 2.844 0.9403 0.7059 1.3796 39714TIP3 H275717 4.658 10.796 2.909 0.1023 0.1109 0.6599 39715TIP3 OH275718 7.092 7.396 1.455 0.1187 0.0072 0.3216 39715TIP3 H175719 7.036 7.447 1.397 0.8935 2.5579 1.6064 39715TIP3 H275720 7.165 7.455 1.475 1.5379 -1.9559 1.3102 39716TIP3 OH275721 8.825 10.689 0.169 0.1632 -0.2443 -0.1818 39716TIP3 H175722 8.750 10.741 0.199 -0.3626 -0.5833 -0.8780 39716TIP3 H275723 8.855 10.643 0.247 -0.0720 0.2425 0.2034 39717TIP3 OH275724 1.100 7.064 10.762 0.4547 0.4402 -0.2834 39717TIP3 H175725 1.130 7.009 10.834 -0.6095 -0.3227 -0.4064 39717TIP3 H275726 1.110 7.154 10.795 -1.9184 0.0986 1.6523 39718TIP3 OH275727 0.036 1.828 2.798 -0.0215 -0.1268 -0.2747 39718TIP3 H175728 0.049 1.758 2.861 -0.8632 -0.5858 -0.5868 39718TIP3 H275729 0.117 1.878 2.800 0.3972 -0.8117 0.3248 39719TIP3 OH275730 11.076 10.142 1.029 -0.2761 0.2560 0.1205 39719TIP3 H175731 11.082 10.152 1.124 0.9690 -0.6629 0.1651 39719TIP3 H275732 11.164 10.115 1.002 -0.9171 -0.7211 -1.1267 39720TIP3 OH275733 8.664 2.380 2.770 -0.0025 -0.0519 0.3535 39720TIP3 H175734 8.690 2.384 2.862 -0.3410 0.9768 0.4186 39720TIP3 H275735 8.613 2.460 2.756 0.7214 0.2153 -0.9313 39721TIP3 OH275736 8.714 3.770 0.344 0.3949 -0.5085 0.5446 39721TIP3 H175737 8.635 3.721 0.366 -0.1071 0.0981 0.1230 39721TIP3 H275738 8.742 3.734 0.260 -0.8318 0.9043 -0.5270 39722TIP3 OH275739 5.512 10.095 1.486 -0.4250 -0.4346 -0.1007 39722TIP3 H175740 5.529 10.108 1.392 -1.6044 2.0306 -0.0538 39722TIP3 H275741 5.598 10.076 1.523 0.3772 0.4107 -1.4394 39723TIP3 OH275742 4.541 6.116 1.189 0.3188 -0.5355 -0.2972 39723TIP3 H175743 4.518 6.207 1.212 0.9623 -0.5868 0.6176 39723TIP3 H275744 4.598 6.088 1.260 1.3556 -1.1625 -1.3434 39724TIP3 OH275745 1.610 8.903 2.988 -0.2245 -0.2804 0.0227 39724TIP3 H175746 1.570 8.826 2.948 -0.1029 -0.3773 0.0894 39724TIP3 H275747 1.702 8.880 2.998 -0.2408 -0.2249 0.2858 39725TIP3 OH275748 6.325 7.699 3.074 -0.2375 0.0852 0.1814 39725TIP3 H175749 6.394 7.648 3.117 1.9641 0.1473 -2.9338 39725TIP3 H275750 6.334 7.787 3.110 -0.3950 -0.4321 1.5721 39726TIP3 OH275751 6.165 10.017 2.319 0.0694 0.3005 0.0190 39726TIP3 H175752 6.202 10.066 2.393 1.0712 -1.1223 0.5045 39726TIP3 H275753 6.070 10.032 2.325 -0.1716 -1.6583 3.0611 39727TIP3 OH275754 2.685 8.990 13.264 -0.1760 0.4598 -0.1003 39727TIP3 H175755 2.596 8.956 13.277 0.2245 -1.6509 -2.2089 39727TIP3 H275756 2.731 8.965 13.344 -0.8666 -0.6913 -0.0274 39728TIP3 OH275757 9.808 11.034 4.046 -0.7227 0.2230 -0.2908 39728TIP3 H175758 9.793 10.939 4.044 1.9114 -0.2712 -0.3844 39728TIP3 H275759 9.829 11.053 4.138 1.7765 0.0739 -0.7467 39729TIP3 OH275760 0.212 5.092 4.717 -0.1343 0.1717 0.2157 39729TIP3 H175761 0.135 5.107 4.662 0.2231 0.2691 -0.2616 39729TIP3 H275762 0.220 4.997 4.721 0.0020 0.1693 -0.1275 39730TIP3 OH275763 10.627 5.517 4.149 -0.8045 0.4045 0.8837 39730TIP3 H175764 10.710 5.546 4.186 -0.1896 1.0505 -0.9088 39730TIP3 H275765 10.561 5.551 4.210 0.2239 -0.6779 2.6881 39731TIP3 OH275766 8.989 1.318 12.181 -0.6338 -0.3763 0.3949 39731TIP3 H175767 8.944 1.271 12.251 -0.9164 -2.1292 -0.8937 39731TIP3 H275768 8.941 1.401 12.173 -2.3400 -1.3249 0.4229 39732TIP3 OH275769 7.778 3.220 1.589 0.7333 0.3601 0.4827 39732TIP3 H175770 7.798 3.199 1.681 0.0464 1.1710 0.8300 39732TIP3 H275771 7.686 3.244 1.590 0.6252 0.0004 -0.4999 39733TIP3 OH275772 7.061 7.314 1.042 -0.0015 0.8865 -0.3422 39733TIP3 H175773 7.088 7.276 0.958 -0.9632 -1.3201 0.2845 39733TIP3 H275774 7.005 7.248 1.082 0.3198 1.9315 2.0071 39734TIP3 OH275775 6.280 4.394 2.083 -0.4624 -0.1862 0.1085 39734TIP3 H175776 6.230 4.337 2.141 2.6806 -1.5909 1.6362 39734TIP3 H275777 6.290 4.344 2.002 0.7616 -1.1449 0.8107 39735TIP3 OH275778 9.536 11.643 11.889 -0.6786 -0.5500 0.3132 39735TIP3 H175779 9.449 11.604 11.894 -0.8260 -0.1299 1.0869 39735TIP3 H275780 9.571 11.612 11.805 -1.8402 -0.1399 -0.3509 39736TIP3 OH275781 10.807 10.338 1.797 -0.2063 -0.5929 0.5035 39736TIP3 H175782 10.788 10.282 1.722 -0.1220 0.1954 -0.1237 39736TIP3 H275783 10.899 10.361 1.786 -0.2736 -0.2342 0.6734 39737TIP3 OH275784 4.056 5.537 3.317 0.1452 0.1575 -0.3246 39737TIP3 H175785 4.002 5.478 3.264 -0.2047 0.6572 -0.5319 39737TIP3 H275786 3.999 5.612 3.335 0.1860 -0.1007 0.9520 39738TIP3 OH275787 6.247 9.657 4.586 -0.6102 0.7783 0.2631 39738TIP3 H175788 6.281 9.590 4.645 -0.7765 2.4801 2.4132 39738TIP3 H275789 6.284 9.636 4.500 1.3098 -0.6181 1.3922 39739TIP3 OH275790 6.152 8.215 2.573 0.4006 0.4535 0.1391 39739TIP3 H175791 6.116 8.215 2.662 -0.9551 0.8770 -0.3794 39739TIP3 H275792 6.129 8.130 2.538 -0.1792 0.7530 -0.2202 39740TIP3 OH275793 1.106 5.814 2.272 -0.0883 0.5260 0.1552 39740TIP3 H175794 1.053 5.880 2.226 0.2151 1.0560 0.5462 39740TIP3 H275795 1.175 5.791 2.209 -0.1221 0.6802 0.0602 39741TIP3 OH275796 0.605 8.704 2.069 -0.0859 0.6957 0.8408 39741TIP3 H175797 0.694 8.692 2.036 -0.2129 1.0686 0.3589 39741TIP3 H275798 0.601 8.796 2.096 0.0294 0.3949 1.9481 39742TIP3 OH275799 6.309 3.745 4.497 0.3076 -0.2471 -0.0101 39742TIP3 H175800 6.402 3.748 4.520 0.8570 -2.1999 -1.7451 39742TIP3 H275801 6.283 3.654 4.511 -1.5231 0.3833 0.9861 39743TIP3 OH275802 10.264 6.903 1.368 0.5205 0.1341 -0.5298 39743TIP3 H175803 10.347 6.928 1.408 -0.4572 1.9183 0.5032 39743TIP3 H275804 10.222 6.986 1.346 -1.5986 -0.6642 0.2515 39744TIP3 OH275805 6.060 6.730 9.234 0.2422 -0.2820 -0.4899 39744TIP3 H175806 6.062 6.648 9.185 -2.4309 0.0341 -1.3106 39744TIP3 H275807 6.045 6.703 9.325 -0.5771 -0.7281 -0.7458 39745TIP3 OH275808 2.755 6.457 12.710 -1.0153 0.6202 0.3040 39745TIP3 H175809 2.696 6.441 12.636 -1.3515 1.8286 0.2896 39745TIP3 H275810 2.698 6.457 12.786 -0.6861 -0.4922 0.5667 39746TIP3 OH275811 4.249 2.139 0.857 0.5392 0.2574 0.0511 39746TIP3 H175812 4.166 2.102 0.889 1.9762 -2.0497 1.3566 39746TIP3 H275813 4.308 2.135 0.932 1.6072 2.9250 -0.5103 39747TIP3 OH275814 2.155 5.110 2.466 0.2792 -0.6400 -0.3428 39747TIP3 H175815 2.064 5.113 2.497 -0.8213 0.5556 -3.2776 39747TIP3 H275816 2.202 5.170 2.524 -0.2863 -2.7508 2.4679 39748TIP3 OH275817 11.359 0.163 2.081 0.1099 -0.0381 0.3095 39748TIP3 H175818 11.407 0.175 2.163 1.9688 -2.7923 -0.2262 39748TIP3 H275819 11.268 0.151 2.108 0.7647 -1.4401 2.0745 39749TIP3 OH275820 9.422 7.868 3.401 -0.8190 -0.1901 0.8234 39749TIP3 H175821 9.487 7.939 3.395 -0.7167 -0.3866 -1.0420 39749TIP3 H275822 9.426 7.840 3.492 1.5258 0.0036 0.8509 39750TIP3 OH275823 8.783 9.549 1.336 0.0962 -0.5238 0.1471 39750TIP3 H175824 8.724 9.479 1.364 -0.4081 0.0470 0.5233 39750TIP3 H275825 8.820 9.583 1.417 0.3381 -0.3414 -0.0364 39751TIP3 OH275826 0.188 3.006 1.990 -0.0337 -0.2787 0.6542 39751TIP3 H175827 0.265 3.032 1.939 -0.3995 0.1049 0.2890 39751TIP3 H275828 0.116 3.008 1.927 -0.5336 0.4008 1.2355 39752TIP3 OH275829 0.283 10.264 12.833 -0.0931 0.3090 -0.1135 39752TIP3 H175830 0.357 10.213 12.866 -2.7319 -2.8279 1.5744 39752TIP3 H275831 0.291 10.260 12.738 0.2961 -2.8231 -0.0697 39753TIP3 OH275832 0.166 4.728 12.801 -0.4733 0.5568 0.0598 39753TIP3 H175833 0.247 4.713 12.850 -0.9838 0.7016 0.9816 39753TIP3 H275834 0.183 4.810 12.754 0.2567 0.0858 -0.5167 39754TIP3 OH275835 4.376 8.082 1.882 0.1972 0.3248 0.4852 39754TIP3 H175836 4.446 8.071 1.818 0.3206 0.5044 0.5883 39754TIP3 H275837 4.414 8.052 1.965 0.2090 0.5816 0.5741 39755TIP3 OH275838 0.847 10.118 3.436 0.0662 0.0824 -0.0561 39755TIP3 H175839 0.788 10.142 3.507 0.1508 1.0214 -0.2901 39755TIP3 H275840 0.857 10.024 3.444 -1.1332 -0.0336 0.2425 39756TIP3 OH275841 1.642 4.609 4.645 0.0159 -0.4531 0.0268 39756TIP3 H175842 1.676 4.677 4.587 -0.0037 0.3436 0.9063 39756TIP3 H275843 1.720 4.573 4.688 0.1054 -1.5808 -1.0262 39757TIP3 OH275844 9.316 6.295 0.053 -0.0940 0.6295 -0.0413 39757TIP3 H175845 9.306 6.210 0.011 -0.3208 -0.1006 1.4232 39757TIP3 H275846 9.394 6.333 0.013 -1.4533 0.9129 -2.6210 39758TIP3 OH275847 2.475 11.315 3.679 -0.2942 -0.2586 -0.4807 39758TIP3 H175848 2.406 11.264 3.635 -1.2311 -1.1555 1.8777 39758TIP3 H275849 2.556 11.268 3.659 -0.8005 -1.0865 -0.6248 39759TIP3 OH275850 0.920 11.104 4.124 0.2100 -0.1068 -0.5684 39759TIP3 H175851 0.912 11.159 4.202 -0.5291 2.8219 -2.5102 39759TIP3 H275852 0.935 11.016 4.157 -0.9648 0.8314 2.8634 39760TIP3 OH275853 1.017 3.842 3.158 -0.1591 -0.3040 -0.6767 39760TIP3 H175854 0.994 3.926 3.119 -0.8476 0.0908 0.5321 39760TIP3 H275855 0.960 3.835 3.235 1.4152 -0.8578 0.4817 39761TIP3 OH275856 5.911 7.955 2.817 -0.5243 0.2040 1.1687 39761TIP3 H175857 5.906 7.862 2.837 0.5992 -0.3044 -0.6202 39761TIP3 H275858 5.985 7.987 2.868 0.5598 -0.4487 0.0831 39762TIP3 OH275859 0.326 3.918 12.737 0.5435 0.1903 0.1896 39762TIP3 H175860 0.263 3.862 12.782 1.3895 0.6771 2.0407 39762TIP3 H275861 0.404 3.917 12.791 1.5068 1.0869 -1.0939 39763TIP3 OH275862 8.019 2.948 5.045 -0.1695 -0.0321 -0.1103 39763TIP3 H175863 7.958 3.022 5.036 -1.1592 -0.9034 -0.8598 39763TIP3 H275864 8.078 2.957 4.969 -0.1734 0.0865 -0.0997 39764TIP3 OH275865 10.696 9.297 12.959 0.4788 0.1598 0.7578 39764TIP3 H175866 10.752 9.278 12.884 -0.3678 0.7159 -0.0284 39764TIP3 H275867 10.654 9.213 12.978 0.1432 0.1857 0.1441 39765TIP3 OH275868 9.197 10.334 13.140 0.0381 0.5176 0.5039 39765TIP3 H175869 9.279 10.318 13.095 -0.8607 -1.7307 -0.4828 39765TIP3 H275870 9.213 10.412 13.193 2.9609 -0.1909 0.8039 39766TIP3 OH275871 2.482 8.770 1.615 0.3016 -0.0204 -0.0001 39766TIP3 H175872 2.566 8.765 1.659 0.0610 -0.2022 0.4475 39766TIP3 H275873 2.419 8.740 1.680 -0.1891 0.7484 -0.1068 39767TIP3 OH275874 7.404 4.812 1.551 -0.3429 -0.0420 -0.0061 39767TIP3 H175875 7.433 4.808 1.643 1.3636 -0.5519 -0.5279 39767TIP3 H275876 7.369 4.901 1.541 -0.8644 -0.0851 1.2169 39768TIP3 OH275877 8.813 1.875 3.405 -0.8775 0.1753 0.2642 39768TIP3 H175878 8.729 1.834 3.382 -0.9160 1.3224 -1.8470 39768TIP3 H275879 8.874 1.801 3.408 -1.3162 -0.3423 -1.6352 39769TIP3 OH275880 0.572 0.500 2.522 -0.2371 0.3595 -0.1303 39769TIP3 H175881 0.514 0.467 2.591 -0.8252 -0.5095 -1.0242 39769TIP3 H275882 0.628 0.426 2.500 0.7469 0.9804 0.2047 39770TIP3 OH275883 1.105 7.906 3.614 0.2621 0.0392 -0.7322 39770TIP3 H175884 1.024 7.859 3.597 0.7829 -1.2989 0.2954 39770TIP3 H275885 1.077 7.993 3.641 -1.1117 -1.3525 2.9253 39771TIP3 OH275886 5.056 1.703 12.315 0.2990 -0.2433 0.0544 39771TIP3 H175887 5.014 1.617 12.305 -2.5190 0.8954 1.0373 39771TIP3 H275888 5.062 1.737 12.226 1.9167 -1.5805 -0.4107 39772TIP3 OH275889 1.103 10.667 12.744 0.6330 -0.3484 -0.1019 39772TIP3 H175890 1.172 10.607 12.773 1.3211 -0.4148 -1.7995 39772TIP3 H275891 1.063 10.623 12.669 -1.4673 -0.4382 0.9761 39773TIP3 OH275892 2.879 4.968 3.457 -0.5197 0.5084 -0.0489 39773TIP3 H175893 2.789 4.999 3.451 -0.9508 -0.9082 -1.7331 39773TIP3 H275894 2.873 4.873 3.441 1.4023 0.6103 -1.7744 39774TIP3 OH275895 11.082 11.618 4.170 -0.0873 -0.0347 0.7341 39774TIP3 H175896 10.994 11.588 4.194 0.2900 -1.2578 0.6507 39774TIP3 H275897 11.112 11.554 4.106 1.1827 -0.1233 1.3927 39775TIP3 OH275898 11.473 2.066 0.052 -0.0689 0.5178 -0.3023 39775TIP3 H175899 11.485 2.043 -0.040 -1.4880 2.3903 -1.0262 39775TIP3 H275900 11.403 2.132 0.051 -0.1809 0.5166 2.1320 39776TIP3 OH275901 6.269 7.848 10.936 -0.8060 -0.0374 0.0441 39776TIP3 H175902 6.182 7.868 10.970 -1.3842 -0.1625 -1.2893 39776TIP3 H275903 6.325 7.845 11.013 -2.4259 -2.4624 1.2593 39777TIP3 OH275904 0.684 9.443 2.878 -0.1230 -0.4253 0.0018 39777TIP3 H175905 0.666 9.534 2.858 -2.5482 -1.3544 -2.7700 39777TIP3 H275906 0.773 9.429 2.846 0.4992 1.0421 0.9866 39778TIP3 OH275907 5.965 7.933 9.959 -0.3771 -0.4738 0.3250 39778TIP3 H175908 5.994 7.957 9.871 -0.7810 1.1220 0.5902 39778TIP3 H275909 5.896 7.869 9.945 0.3169 -1.0686 -0.4639 39779TIP3 OH275910 0.824 10.270 12.163 0.0416 0.2708 0.3218 39779TIP3 H175911 0.852 10.360 12.178 -1.8020 1.4510 -2.4777 39779TIP3 H275912 0.730 10.271 12.183 -0.6874 -0.1286 -2.6792 39780TIP3 OH275913 2.314 10.375 3.995 0.4655 0.1783 -0.2026 39780TIP3 H175914 2.336 10.452 3.943 -1.0381 0.9594 0.2723 39780TIP3 H275915 2.218 10.372 3.996 0.4833 -1.2505 0.4505 39781TIP3 OH275916 0.015 3.953 5.129 0.3173 0.8327 -0.3491 39781TIP3 H175917 0.084 3.923 5.070 -0.5451 0.0986 -1.0068 39781TIP3 H275918 -0.015 3.873 5.172 0.1855 1.2169 0.2786 39782TIP3 OH275919 4.080 11.554 4.397 0.5076 -0.0129 0.1510 39782TIP3 H175920 4.052 11.463 4.399 1.5268 -0.3432 1.0866 39782TIP3 H275921 4.078 11.581 4.489 1.8867 0.3366 0.1111 39783TIP3 OH275922 6.606 5.331 2.852 -0.2494 -0.0294 0.3028 39783TIP3 H175923 6.689 5.377 2.841 -1.2352 2.4051 2.0711 39783TIP3 H275924 6.590 5.288 2.768 2.4478 -0.0267 -0.2798 39784TIP3 OH275925 8.169 9.288 0.381 0.4711 -0.0380 0.1479 39784TIP3 H175926 8.194 9.196 0.374 -0.6009 -0.3154 -0.3368 39784TIP3 H275927 8.091 9.287 0.437 1.6501 0.8215 1.8913 39785TIP3 OH275928 2.919 1.581 2.058 -0.3883 -0.1086 -0.0256 39785TIP3 H175929 2.929 1.643 2.131 0.6630 -0.9265 0.5560 39785TIP3 H275930 2.904 1.497 2.100 3.1360 -1.1576 -0.5586 39786TIP3 OH275931 0.470 4.423 10.246 0.2841 0.2463 -0.2442 39786TIP3 H175932 0.401 4.359 10.227 -0.2434 0.6759 0.2050 39786TIP3 H275933 0.534 4.375 10.298 0.5343 -0.2690 -1.0087 39787TIP3 OH275934 10.678 7.502 3.487 0.4175 0.2147 -0.2949 39787TIP3 H175935 10.617 7.497 3.413 -1.2229 2.3861 0.8106 39787TIP3 H275936 10.708 7.411 3.500 -2.2705 -0.8799 -1.1326 39788TIP3 OH275937 9.957 8.048 11.817 0.2647 -0.1978 -0.7328 39788TIP3 H175938 10.023 7.989 11.855 -0.8657 -2.1362 -1.5966 39788TIP3 H275939 9.969 8.131 11.862 1.2065 -1.4085 1.3771 39789TIP3 OH275940 7.068 10.006 4.814 0.2841 -0.0034 -0.3003 39789TIP3 H175941 7.142 10.031 4.758 1.0907 0.3922 0.8921 39789TIP3 H275942 7.108 9.991 4.900 -1.2263 1.7930 0.7757 39790TIP3 OH275943 1.577 0.143 0.866 0.2955 0.3627 0.1472 39790TIP3 H175944 1.597 0.104 0.781 -2.5851 -1.8555 0.3404 39790TIP3 H275945 1.554 0.234 0.846 0.4093 0.0911 -1.3234 39791TIP3 OH275946 2.381 10.029 0.731 0.7541 -0.0542 0.0560 39791TIP3 H175947 2.440 10.101 0.707 -0.1774 0.6464 -0.1660 39791TIP3 H275948 2.429 9.980 0.798 0.0866 2.7423 2.7916 39792TIP3 OH275949 6.372 5.801 1.524 -0.3113 0.5258 -0.1933 39792TIP3 H175950 6.457 5.821 1.484 -0.3484 -0.5246 -0.8386 39792TIP3 H275951 6.331 5.739 1.463 -1.8669 1.5816 -0.2932 39793TIP3 OH275952 10.770 6.666 3.607 0.0588 0.3436 -0.2285 39793TIP3 H175953 10.815 6.680 3.524 0.9968 0.5550 0.2987 39793TIP3 H275954 10.839 6.638 3.667 -0.7810 -0.8049 0.2284 39794TIP3 OH275955 7.944 6.351 1.722 0.0714 0.1081 -0.0743 39794TIP3 H175956 7.917 6.440 1.741 -0.0147 0.3610 -1.2709 39794TIP3 H275957 8.035 6.346 1.751 0.4437 0.9494 -1.0161 39795TIP3 OH275958 4.680 4.124 13.033 0.3767 -0.4186 0.0487 39795TIP3 H175959 4.688 4.218 13.023 0.4581 -0.2508 1.5248 39795TIP3 H275960 4.727 4.088 12.958 1.5683 0.7039 0.2241 39796TIP3 OH275961 4.629 4.863 4.275 -0.6181 -0.2339 -0.4149 39796TIP3 H175962 4.724 4.866 4.286 -0.6601 0.8358 -0.2996 39796TIP3 H275963 4.603 4.954 4.263 -1.6968 -0.4656 0.0889 39797TIP3 OH275964 10.735 2.068 2.198 -0.8818 -0.0315 -0.0417 39797TIP3 H175965 10.688 1.992 2.231 -1.7352 0.8324 0.7680 39797TIP3 H275966 10.692 2.089 2.115 0.4670 -1.4414 -1.1741 39798TIP3 OH275967 9.379 6.535 2.987 -0.6495 -0.0309 -0.2649 39798TIP3 H175968 9.419 6.457 2.951 -2.6664 -0.9982 -0.5692 39798TIP3 H275969 9.309 6.502 3.044 -1.4694 1.5349 -0.3083 39799TIP3 OH275970 2.450 6.402 0.144 0.3319 0.0238 -0.2025 39799TIP3 H175971 2.465 6.311 0.172 0.5950 0.2198 0.3016 39799TIP3 H275972 2.442 6.451 0.226 1.2366 0.6277 -0.4699 39800TIP3 OH275973 5.308 7.286 4.018 0.1663 -0.3548 -0.1477 39800TIP3 H175974 5.240 7.338 4.060 0.3316 0.2376 -0.5998 39800TIP3 H275975 5.297 7.303 3.924 1.1086 -0.0223 -0.2099 39801TIP3 OH275976 0.738 7.953 3.659 -0.5717 -0.2505 -0.1165 39801TIP3 H175977 0.698 7.930 3.742 -0.4734 0.8754 0.2588 39801TIP3 H275978 0.764 8.045 3.669 1.4209 -0.7047 -0.5987 39802TIP3 OH275979 4.721 8.053 11.137 -0.2290 0.0877 1.1400 39802TIP3 H175980 4.665 8.006 11.075 0.0565 0.5876 0.4985 39802TIP3 H275981 4.808 8.013 11.126 0.1166 1.0402 0.2764 39803TIP3 OH275982 1.689 6.268 2.101 0.0533 -0.1290 0.1579 39803TIP3 H175983 1.754 6.305 2.042 0.0020 0.4335 0.4528 39803TIP3 H275984 1.720 6.178 2.116 0.1200 -0.2471 -0.6347 39804TIP3 OH275985 9.089 7.380 4.299 0.1360 -0.3031 0.2828 39804TIP3 H175986 9.103 7.302 4.353 -1.0492 0.4542 1.7647 39804TIP3 H275987 9.110 7.453 4.357 -0.0263 0.5167 -0.6680 39805TIP3 OH275988 3.845 11.556 2.948 -0.0284 -0.3715 -0.3282 39805TIP3 H175989 3.840 11.549 3.044 0.7081 1.0372 -0.1606 39805TIP3 H275990 3.787 11.487 2.916 -0.1294 -1.0018 1.1283 39806TIP3 OH275991 8.964 2.844 3.291 0.7599 0.6035 -0.2688 39806TIP3 H175992 8.960 2.795 3.373 -0.0786 3.1855 1.3518 39806TIP3 H275993 9.057 2.849 3.270 0.8949 -1.1513 -0.2022 39807TIP3 OH275994 8.344 1.296 4.549 -0.3243 -0.4356 -0.5357 39807TIP3 H175995 8.274 1.278 4.486 -1.3033 0.0161 0.3705 39807TIP3 H275996 8.376 1.210 4.575 -0.3978 -0.6430 -1.1227 39808TIP3 OH275997 3.565 7.488 13.608 -0.6435 -0.2465 -0.0882 39808TIP3 H175998 3.597 7.530 13.528 -0.1866 -1.1493 -0.3982 39808TIP3 H275999 3.472 7.472 13.591 -0.6331 -0.0906 -0.2946 39809TIP3 OH276000 1.277 6.469 1.811 0.3201 0.3164 -0.3822 39809TIP3 H176001 1.197 6.516 1.787 -0.2812 -0.0497 0.8216 39809TIP3 H276002 1.285 6.401 1.744 -0.8562 -0.1836 -0.0463 39810TIP3 OH276003 8.242 10.343 4.344 -0.6954 -0.2105 0.4582 39810TIP3 H176004 8.164 10.381 4.384 0.0873 0.6378 1.2266 39810TIP3 H276005 8.286 10.417 4.303 0.1245 -0.5298 0.7433 39811TIP3 OH276006 7.708 10.970 1.318 -0.1365 -0.0453 -0.3046 39811TIP3 H176007 7.632 11.027 1.321 -0.1312 -0.0704 1.1001 39811TIP3 H276008 7.710 10.928 1.405 0.9987 -0.6543 -0.6031 39812TIP3 OH276009 10.673 10.861 13.081 -0.4156 -0.0116 -0.4488 39812TIP3 H176010 10.630 10.940 13.113 -0.8035 -0.4435 0.1215 39812TIP3 H276011 10.601 10.802 13.058 -0.1345 -0.0934 -1.1526 39813TIP3 OH276012 1.023 5.388 3.014 0.6475 0.4749 0.6543 39813TIP3 H176013 1.086 5.354 2.951 0.4591 -0.8100 1.1405 39813TIP3 H276014 1.077 5.428 3.082 0.8685 1.2017 0.0633 39814TIP3 OH276015 11.442 7.554 3.671 0.4295 0.0135 -0.1049 39814TIP3 H176016 11.434 7.496 3.747 -0.7238 -0.6654 -0.7142 39814TIP3 H276017 11.377 7.622 3.686 2.6432 1.9892 1.2432 39815TIP3 OH276018 11.528 10.123 11.767 -0.1699 0.4544 0.0017 39815TIP3 H176019 11.522 10.035 11.805 -0.6291 0.8730 0.9539 39815TIP3 H276020 11.494 10.180 11.836 0.6060 1.4319 -0.4121 39816TIP3 OH276021 0.872 9.933 3.130 0.3013 -0.3691 -0.1759 39816TIP3 H176022 0.783 9.952 3.097 1.2304 1.0035 -2.1078 39816TIP3 H276023 0.872 9.970 3.218 -1.0116 -0.2932 -0.1754 39817TIP3 OH276024 10.020 10.347 1.978 0.1550 0.6302 0.3766 39817TIP3 H176025 9.931 10.319 1.998 -0.6346 1.4510 -1.7480 39817TIP3 H276026 10.047 10.293 1.904 0.6155 1.7826 -0.3293 39818TIP3 OH276027 6.824 2.036 1.435 0.9586 0.2667 0.3342 39818TIP3 H176028 6.731 2.049 1.417 0.7098 -0.6540 0.8639 39818TIP3 H276029 6.863 2.123 1.428 0.4653 0.3397 -2.0578 39819TIP3 OH276030 6.198 0.577 2.007 -0.3418 -0.4266 -0.5599 39819TIP3 H176031 6.243 0.593 2.090 2.4618 -1.8965 -1.6329 39819TIP3 H276032 6.238 0.639 1.946 2.1448 -3.2682 -2.0733 39820TIP3 OH276033 2.428 6.468 3.156 0.6861 0.1991 -0.0282 39820TIP3 H176034 2.354 6.481 3.216 -0.4209 -2.0887 -0.7983 39820TIP3 H276035 2.460 6.557 3.137 0.7822 1.0696 3.4878 39821TIP3 OH276036 10.066 2.084 2.111 -0.4217 0.0903 -0.8376 39821TIP3 H176037 10.020 2.061 2.192 0.5600 0.1192 -0.2670 39821TIP3 H276038 10.123 2.009 2.094 0.8333 0.9391 -0.4222 39822TIP3 OH276039 8.404 7.234 1.139 0.5425 0.3458 -0.0148 39822TIP3 H176040 8.497 7.224 1.161 0.2326 -0.0194 1.2507 39822TIP3 H276041 8.361 7.245 1.224 -0.6616 -0.2560 -0.5186 39823TIP3 OH276042 3.664 4.333 10.034 -0.5326 -0.3468 -0.1118 39823TIP3 H176043 3.598 4.400 10.016 1.1230 0.6832 -3.1379 39823TIP3 H276044 3.710 4.364 10.112 -1.3229 0.7750 -0.0691 39824TIP3 OH276045 2.800 2.918 5.257 -0.5191 -0.1175 -0.5921 39824TIP3 H176046 2.717 2.952 5.225 -1.0775 -1.2700 -0.4325 39824TIP3 H276047 2.822 2.847 5.196 0.9171 0.8530 -1.2811 39825TIP3 OH276048 9.423 5.331 1.426 0.4843 -0.1118 0.5754 39825TIP3 H176049 9.485 5.346 1.497 2.8428 -0.9718 -1.1938 39825TIP3 H276050 9.452 5.387 1.354 -0.0848 -1.3638 -0.6879 39826TIP3 OH276051 7.784 11.336 3.783 0.4353 -0.2519 0.4733 39826TIP3 H176052 7.780 11.337 3.878 3.2909 -1.2849 0.7244 39826TIP3 H276053 7.869 11.375 3.762 0.1945 -0.6985 -1.6118 39827TIP3 OH276054 4.435 4.489 10.110 0.4187 -0.3779 0.3826 39827TIP3 H176055 4.351 4.454 10.141 0.5974 -0.9485 0.2330 39827TIP3 H276056 4.446 4.571 10.158 -0.2971 -0.2231 0.2927 39828TIP3 OH276057 3.082 7.332 3.062 -0.1086 0.2131 -0.3423 39828TIP3 H176058 3.003 7.358 3.109 -1.0240 -0.8843 -1.2125 39828TIP3 H276059 3.057 7.337 2.969 0.9748 0.2415 -0.6405 39829TIP3 OH276060 8.234 4.188 2.816 0.0433 -0.1882 -0.0834 39829TIP3 H176061 8.193 4.114 2.772 -1.6314 -0.2472 1.4690 39829TIP3 H276062 8.242 4.255 2.748 2.1732 -1.9209 -1.6887 39830TIP3 OH276063 9.844 0.567 3.040 -0.1567 0.2891 0.0585 39830TIP3 H176064 9.854 0.528 3.127 0.4875 -0.6821 -0.4359 39830TIP3 H276065 9.847 0.493 2.980 -0.7514 0.9363 -0.7942 39831TIP3 OH276066 7.525 4.172 2.999 0.5394 -0.5338 0.7043 39831TIP3 H176067 7.436 4.176 2.965 0.4371 -0.8084 0.9377 39831TIP3 H276068 7.570 4.246 2.958 0.5244 -1.0771 -0.3342 39832TIP3 OH276069 2.185 8.913 3.811 0.5565 0.4395 -0.2464 39832TIP3 H176070 2.152 8.944 3.727 0.0662 0.0288 -0.2087 39832TIP3 H276071 2.280 8.925 3.806 0.4150 1.6014 -0.3712 39833TIP3 OH276072 8.056 2.779 3.772 0.0881 0.0463 -0.3830 39833TIP3 H176073 7.983 2.788 3.833 0.2416 -1.6433 0.1139 39833TIP3 H276074 8.107 2.859 3.782 -2.0409 1.5874 -1.2540 39834TIP3 OH276075 1.594 10.516 3.345 0.2368 0.3536 0.0562 39834TIP3 H176076 1.663 10.450 3.346 0.6721 0.8088 -0.0557 39834TIP3 H276077 1.543 10.496 3.266 0.2515 0.0388 0.1239 39835TIP3 OH276078 8.978 8.250 12.491 0.2049 -0.1338 -0.1075 39835TIP3 H176079 9.025 8.296 12.421 0.8091 -1.0628 -0.3212 39835TIP3 H276080 8.904 8.308 12.512 0.5179 0.5686 -0.9007 39836TIP3 OH276081 4.135 4.381 2.625 0.1393 -0.6731 0.3935 39836TIP3 H176082 4.140 4.317 2.696 1.2421 -1.3699 -0.2782 39836TIP3 H276083 4.102 4.461 2.667 -1.5368 -1.7208 1.1942 39837TIP3 OH276084 11.610 6.390 10.402 -0.2228 0.0541 -0.5475 39837TIP3 H176085 11.653 6.427 10.480 0.3384 1.3104 -1.4217 39837TIP3 H276086 11.545 6.456 10.378 -0.5685 -0.4492 -1.0077 39838TIP3 OH276087 5.373 11.556 4.452 0.2483 -0.6229 0.0935 39838TIP3 H176088 5.415 11.613 4.387 0.4713 0.6794 1.3345 39838TIP3 H276089 5.441 11.493 4.476 1.1179 0.6240 1.0780 39839TIP3 OH276090 7.447 9.116 11.655 -0.1011 -0.0211 0.1183 39839TIP3 H176091 7.463 9.053 11.584 -0.6041 -0.4247 0.3517 39839TIP3 H276092 7.419 9.196 11.610 0.7829 0.1186 -0.1938 39840TIP3 OH276093 1.645 4.655 4.023 0.2818 0.3380 -0.1315 39840TIP3 H176094 1.731 4.684 4.052 -0.2187 0.4197 1.3222 39840TIP3 H276095 1.607 4.733 3.980 0.4240 0.6890 0.3746 39841TIP3 OH276096 5.399 6.648 5.300 0.0839 0.0280 0.0135 39841TIP3 H176097 5.330 6.590 5.266 1.3524 -0.8921 -1.1072 39841TIP3 H276098 5.463 6.588 5.339 2.5140 0.3440 -3.1134 39842TIP3 OH276099 4.175 0.933 11.453 0.4933 -0.4063 0.1793 39842TIP3 H176100 4.238 0.962 11.387 -1.2180 -0.8395 -1.7525 39842TIP3 H276101 4.188 0.839 11.460 -1.5450 -0.9897 -2.2220 39843TIP3 OH276102 2.166 4.690 3.017 -0.0203 -0.2790 -0.2359 39843TIP3 H176103 2.233 4.629 3.048 0.0655 0.0287 0.2031 39843TIP3 H276104 2.214 4.752 2.962 -0.0099 -0.2882 -0.2372 39844TIP3 OH276105 1.555 4.023 0.277 -0.3049 -0.9564 0.6847 39844TIP3 H176106 1.592 3.940 0.305 1.7759 -0.9177 -1.6954 39844TIP3 H276107 1.600 4.089 0.331 -0.3213 -1.2066 1.0090 39845TIP3 OH276108 0.541 5.588 3.303 0.5064 0.2509 -0.0288 39845TIP3 H176109 0.597 5.558 3.232 0.2892 -0.9134 0.2671 39845TIP3 H276110 0.466 5.629 3.259 -0.2524 -1.5759 -0.5643 39846TIP3 OH276111 6.859 10.627 11.924 0.0317 -0.6627 0.2288 39846TIP3 H176112 6.929 10.689 11.943 -1.4720 1.2508 -0.1852 39846TIP3 H276113 6.840 10.585 12.008 -0.7094 1.4060 1.1488 39847TIP3 OH276114 11.329 7.166 3.059 0.0639 0.6149 0.6499 39847TIP3 H176115 11.299 7.110 2.987 -1.3334 0.0267 1.6478 39847TIP3 H276116 11.360 7.246 3.016 0.4577 -0.2099 -0.6812 39848TIP3 OH276117 11.030 8.527 9.237 0.4616 0.3013 0.4939 39848TIP3 H176118 10.999 8.470 9.167 0.6164 0.1276 0.5667 39848TIP3 H276119 10.977 8.607 9.228 -0.3201 -0.1549 0.8916 39849TIP3 OH276120 2.525 4.285 4.244 0.1367 -0.2184 -0.0138 39849TIP3 H176121 2.614 4.266 4.215 -0.0951 0.3747 -1.1789 39849TIP3 H276122 2.535 4.360 4.303 0.3970 -0.0853 -0.2256 39850TIP3 OH276123 10.206 7.629 0.795 0.0611 -0.3643 -0.0275 39850TIP3 H176124 10.213 7.550 0.849 1.9039 -1.3462 -1.6028 39850TIP3 H276125 10.129 7.614 0.741 -0.2882 -0.5402 0.5093 39851TIP3 OH276126 1.672 7.435 5.078 -0.2092 -0.5193 -0.1743 39851TIP3 H176127 1.596 7.397 5.033 0.7619 -1.2370 -1.2611 39851TIP3 H276128 1.712 7.360 5.122 0.4821 -0.3565 -0.5146 39852TIP3 OH276129 3.338 8.775 4.475 0.1668 0.7839 -0.5052 39852TIP3 H176130 3.335 8.818 4.389 -0.8644 -1.0207 -1.4500 39852TIP3 H276131 3.251 8.789 4.512 0.0297 0.0887 -0.5461 39853TIP3 OH276132 2.049 0.306 1.069 0.3963 -0.5785 -0.2910 39853TIP3 H176133 1.963 0.297 1.030 -0.1679 -0.3229 0.8340 39853TIP3 H276134 2.079 0.216 1.084 0.8778 -0.6898 -1.8025 39854TIP3 OH276135 10.411 8.566 2.734 -0.2160 0.2823 -0.0399 39854TIP3 H176136 10.380 8.546 2.646 0.5414 -1.2988 0.0195 39854TIP3 H276137 10.467 8.643 2.722 -0.0857 0.0623 -0.9567 39855TIP3 OH276138 0.729 2.736 2.768 -0.3577 -1.4310 0.1163 39855TIP3 H176139 0.746 2.765 2.679 -1.1039 0.4953 0.5349 39855TIP3 H276140 0.805 2.682 2.791 -0.2435 -2.1209 -1.7108 39856TIP3 OH276141 7.455 0.656 1.778 0.4262 -0.1555 0.3500 39856TIP3 H176142 7.539 0.698 1.763 0.6801 -0.8028 -0.0888 39856TIP3 H276143 7.461 0.572 1.733 -0.1241 -0.6006 1.0668 39857TIP3 OH276144 3.636 5.701 3.779 -0.2977 0.2162 -0.4392 39857TIP3 H176145 3.694 5.731 3.849 -0.7011 -2.4876 1.1908 39857TIP3 H276146 3.686 5.713 3.699 0.8359 1.8472 0.4527 39858TIP3 OH276147 3.380 2.123 3.920 0.3053 0.7353 -0.4924 39858TIP3 H176148 3.378 2.128 4.016 0.0814 1.5966 -0.5374 39858TIP3 H276149 3.472 2.136 3.898 0.8009 -1.9020 -0.2951 39859TIP3 OH276150 2.943 1.213 3.135 -0.0826 -0.0935 -0.1380 39859TIP3 H176151 2.877 1.153 3.100 0.2937 -0.8116 0.3544 39859TIP3 H276152 2.995 1.159 3.194 -0.1558 0.8888 0.8496 39860TIP3 OH276153 3.824 7.576 2.899 0.0314 -0.8171 0.3879 39860TIP3 H176154 3.816 7.670 2.910 -2.4181 -0.8533 -0.5033 39860TIP3 H276155 3.917 7.561 2.882 0.2770 1.5658 -0.6630 39861TIP3 OH276156 9.778 7.131 0.751 -0.3316 -0.3638 -0.2514 39861TIP3 H176157 9.858 7.080 0.745 1.1755 1.8746 -0.1994 39861TIP3 H276158 9.735 7.097 0.830 -0.2684 -2.6147 -1.0996 39862TIP3 OH276159 6.425 7.764 9.293 0.5779 -0.5364 0.6448 39862TIP3 H176160 6.405 7.670 9.291 -3.0409 0.0398 2.2187 39862TIP3 H276161 6.446 7.782 9.385 -1.8056 0.5738 1.0645 39863TIP3 OH276162 3.949 3.959 1.396 -0.6248 -0.4517 0.1509 39863TIP3 H176163 3.987 4.007 1.469 -0.0541 -0.3965 -0.1791 39863TIP3 H276164 3.919 3.877 1.434 -0.2210 -0.4754 0.4248 39864TIP3 OH276165 9.066 6.620 10.206 -0.8874 0.3446 0.2950 39864TIP3 H176166 9.069 6.616 10.301 -0.9882 0.9699 0.3290 39864TIP3 H276167 9.124 6.550 10.177 0.5524 1.2779 0.8252 39865TIP3 OH276168 1.053 6.935 13.339 0.2806 0.0150 0.3349 39865TIP3 H176169 1.137 6.929 13.292 -0.3768 0.9515 -1.0073 39865TIP3 H276170 1.073 6.988 13.416 1.2916 -1.2210 0.9759 39866TIP3 OH276171 0.484 8.849 3.345 0.1194 -0.1344 -0.4597 39866TIP3 H176172 0.433 8.856 3.264 0.8996 1.1812 -0.8566 39866TIP3 H276173 0.532 8.766 3.337 -1.1223 -0.8751 -0.5380 39867TIP3 OH276174 6.291 4.566 4.580 -0.3915 0.0886 0.1734 39867TIP3 H176175 6.328 4.626 4.645 0.3344 -0.0177 -0.1286 39867TIP3 H276176 6.367 4.533 4.533 -0.9173 0.1925 -0.7582 39868TIP3 OH276177 0.799 10.982 11.564 0.2318 -0.2544 -0.6714 39868TIP3 H176178 0.732 10.913 11.565 0.3840 -0.4440 1.3031 39868TIP3 H276179 0.878 10.938 11.596 0.2799 0.8318 0.8106 39869TIP3 OH276180 10.561 7.110 4.465 -0.1271 0.4602 0.5775 39869TIP3 H176181 10.466 7.096 4.473 0.1135 -1.8034 0.0824 39869TIP3 H276182 10.583 7.162 4.542 -1.4245 -1.1112 2.1123 39870TIP3 OH276183 2.904 9.934 0.383 -0.1156 -0.5062 -0.3779 39870TIP3 H176184 2.905 9.965 0.474 0.0981 0.6229 -0.7472 39870TIP3 H276185 2.919 9.840 0.390 0.4266 -0.3618 0.7250 39871TIP3 OH276186 2.600 6.755 1.004 -0.1218 0.0407 0.7183 39871TIP3 H176187 2.671 6.707 1.047 1.4144 1.0770 -0.5563 39871TIP3 H276188 2.558 6.690 0.947 -0.1823 -0.5771 1.4622 39872TIP3 OH276189 5.373 5.289 12.782 0.3167 -0.0050 -0.0336 39872TIP3 H176190 5.303 5.223 12.793 0.1481 0.3159 0.9100 39872TIP3 H276191 5.420 5.287 12.865 2.6094 -1.5094 -1.2657 39873TIP3 OH276192 3.763 2.984 3.717 -0.1164 0.3021 0.2117 39873TIP3 H176193 3.703 3.047 3.756 -0.5269 -0.7635 1.3794 39873TIP3 H276194 3.706 2.915 3.682 0.3689 -0.1073 0.2115 39874TIP3 OH276195 10.138 2.992 3.813 -0.0210 -0.3510 -0.1531 39874TIP3 H176196 10.115 3.017 3.723 0.8550 1.9634 0.1770 39874TIP3 H276197 10.233 2.988 3.813 0.0554 0.7679 0.8793 39875TIP3 OH276198 2.470 8.583 3.851 -0.1471 -0.4138 0.3032 39875TIP3 H176199 2.512 8.500 3.874 0.4503 -0.1968 0.0202 39875TIP3 H276200 2.433 8.614 3.933 0.8341 -0.2866 0.7124 39876TIP3 OH276201 11.262 3.716 13.283 -0.1865 0.1708 -0.0829 39876TIP3 H176202 11.238 3.718 13.190 -1.8459 -1.2023 0.2674 39876TIP3 H276203 11.228 3.799 13.317 -1.8160 -0.3939 -0.2380 39877TIP3 OH276204 2.648 5.778 5.220 -0.4682 -0.0284 0.5119 39877TIP3 H176205 2.701 5.710 5.181 -0.4835 0.0142 0.4172 39877TIP3 H276206 2.665 5.771 5.314 0.1328 0.3440 0.4367 39878TIP3 OH276207 9.770 10.730 1.769 0.1265 -0.5062 0.0882 39878TIP3 H176208 9.701 10.664 1.761 -1.2932 0.7037 1.6132 39878TIP3 H276209 9.815 10.708 1.851 2.1552 -1.7599 -1.2899 39879TIP3 OH276210 2.644 5.649 4.327 0.4971 -0.3924 -0.4558 39879TIP3 H176211 2.709 5.700 4.279 -0.3197 1.6640 0.5190 39879TIP3 H276212 2.593 5.605 4.258 -0.7804 2.6406 -1.6236 39880TIP3 OH276213 0.468 3.670 13.461 -0.3427 0.1858 0.0714 39880TIP3 H176214 0.509 3.626 13.387 -0.2566 -1.1076 0.8595 39880TIP3 H276215 0.482 3.612 13.535 0.3719 1.8642 1.3282 39881TIP3 OH276216 6.299 7.059 1.686 0.2855 -0.2211 0.2796 39881TIP3 H176217 6.340 7.128 1.635 -1.1305 0.9015 0.6174 39881TIP3 H276218 6.210 7.090 1.703 0.9306 -0.0301 4.2777 39882TIP3 OH276219 10.443 6.814 3.440 0.0774 0.3722 0.1773 39882TIP3 H176220 10.485 6.898 3.460 -2.6514 1.5793 1.3514 39882TIP3 H276221 10.471 6.756 3.510 -0.0977 1.0841 0.8440 39883TIP3 OH276222 6.727 4.453 3.983 0.0620 -0.0523 -0.0740 39883TIP3 H176223 6.807 4.491 3.948 0.1447 -3.0202 -3.6550 39883TIP3 H276224 6.661 4.470 3.916 -1.6137 -0.1947 1.4675 39884TIP3 OH276225 2.752 9.167 4.374 0.2557 -0.7209 0.4769 39884TIP3 H176226 2.683 9.231 4.391 3.4493 3.3003 -0.3211 39884TIP3 H276227 2.778 9.137 4.461 -1.0981 -0.8066 0.8838 39885TIP3 OH276228 1.340 7.447 4.396 0.2390 -0.5618 0.4902 39885TIP3 H176229 1.430 7.427 4.425 -0.0769 -0.9148 1.2469 39885TIP3 H276230 1.311 7.517 4.455 0.5145 0.5569 -0.6727 39886TIP3 OH276231 5.151 4.770 2.287 0.2712 -0.1409 -0.3925 39886TIP3 H176232 5.059 4.794 2.290 0.9665 2.7841 0.4626 39886TIP3 H276233 5.185 4.793 2.373 1.8814 -0.9075 -0.7786 39887TIP3 OH276234 7.828 6.508 0.623 0.4671 -0.6877 0.7473 39887TIP3 H176235 7.888 6.552 0.684 0.1258 0.1179 0.5021 39887TIP3 H276236 7.848 6.546 0.538 -1.0721 0.3261 0.8106 39888TIP3 OH276237 10.350 9.789 9.559 0.1954 -0.1075 -0.4952 39888TIP3 H176238 10.328 9.705 9.520 -2.3145 0.6555 -0.8545 39888TIP3 H276239 10.294 9.852 9.515 1.1500 1.5988 0.6037 39889TIP3 OH276240 3.582 4.078 0.844 -0.1866 0.5043 -0.2512 39889TIP3 H176241 3.595 4.172 0.858 -1.2886 0.4596 1.3800 39889TIP3 H276242 3.542 4.073 0.758 -0.3217 1.5614 -0.2692 39890TIP3 OH276243 3.523 7.329 4.203 -0.3676 0.5225 0.8064 39890TIP3 H176244 3.494 7.241 4.225 -0.0119 -0.0670 -0.9366 39890TIP3 H276245 3.469 7.355 4.128 0.2203 1.3712 0.6523 39891TIP3 OH276246 2.834 4.077 4.368 -0.2095 0.2795 -0.2217 39891TIP3 H176247 2.829 4.103 4.460 -0.3942 -0.1493 -0.1097 39891TIP3 H276248 2.809 4.156 4.320 -0.4239 0.4138 0.1067 39892TIP3 OH276249 10.559 3.936 2.853 0.6471 0.3798 0.2029 39892TIP3 H176250 10.537 3.866 2.915 0.6296 -0.5799 -0.8464 39892TIP3 H276251 10.653 3.925 2.839 0.5672 0.3068 -0.2742 39893TIP3 OH276252 0.624 9.911 1.104 0.2414 -0.6345 -0.8361 39893TIP3 H176253 0.554 9.976 1.108 -1.4427 -2.3943 -0.0248 39893TIP3 H276254 0.641 9.899 1.011 1.2820 1.5894 -1.0012 39894TIP3 OH276255 6.603 2.859 4.574 -0.0514 1.2554 0.0040 39894TIP3 H176256 6.517 2.896 4.593 -1.3081 -2.4001 2.6025 39894TIP3 H276257 6.641 2.840 4.660 2.0056 -0.0517 -1.1101 39895TIP3 OH276258 6.388 6.542 3.150 -0.0744 0.2461 -0.0385 39895TIP3 H176259 6.435 6.510 3.227 -1.7438 1.8086 1.7564 39895TIP3 H276260 6.433 6.622 3.125 0.8001 -0.5491 -1.0762 39896TIP3 OH276261 0.056 3.273 3.325 0.6809 0.2794 0.1808 39896TIP3 H176262 0.110 3.206 3.283 -0.8985 -0.5193 -0.7115 39896TIP3 H276263 -0.021 3.226 3.355 0.4898 1.3596 1.4799 39897TIP3 OH276264 8.261 1.386 1.805 -0.1525 -0.1976 0.0597 39897TIP3 H176265 8.312 1.465 1.788 -0.4016 -0.0858 -0.1859 39897TIP3 H276266 8.325 1.315 1.808 -0.0221 -0.1194 -0.6639 39898TIP3 OH276267 3.922 10.727 12.553 0.3397 -0.2652 -0.7865 39898TIP3 H176268 3.835 10.757 12.527 -0.1584 -0.1803 0.8687 39898TIP3 H276269 3.968 10.712 12.471 -0.9977 0.3887 -1.6843 39899TIP3 OH276270 7.513 5.602 0.604 0.0609 -0.1239 0.0203 39899TIP3 H176271 7.527 5.551 0.684 1.2624 -1.0173 -0.7226 39899TIP3 H276272 7.454 5.548 0.551 -0.2850 0.2013 0.0750 39900TIP3 OH276273 9.847 1.548 11.905 -0.2777 0.2155 -0.1291 39900TIP3 H176274 9.821 1.550 11.997 -2.4927 -0.5679 -0.6657 39900TIP3 H276275 9.765 1.531 11.857 1.0778 -1.2814 -2.1004 39901TIP3 OH276276 4.498 5.126 2.890 0.5256 -0.2003 -0.0336 39901TIP3 H176277 4.521 5.213 2.860 -0.0730 0.2000 0.6264 39901TIP3 H276278 4.425 5.099 2.834 0.2537 0.0149 0.2144 39902TIP3 OH276279 4.212 6.544 0.103 -0.4967 -0.5690 0.1945 39902TIP3 H176280 4.236 6.506 0.019 -0.2695 0.2916 -0.1476 39902TIP3 H276281 4.168 6.474 0.150 -2.0922 -0.6388 -1.2823 39903TIP3 OH276282 5.348 4.985 4.012 0.5062 0.3163 -0.4840 39903TIP3 H176283 5.335 5.032 3.930 -0.3789 -1.9407 -1.7464 39903TIP3 H276284 5.390 4.903 3.986 -0.5877 -0.8342 1.1905 39904TIP3 OH276285 0.954 3.378 3.471 0.0669 0.3247 -0.1361 39904TIP3 H176286 0.930 3.306 3.413 -0.9542 0.0700 0.5685 39904TIP3 H276287 0.927 3.348 3.558 0.3702 1.2356 0.2811 39905TIP3 OH276288 1.105 11.467 1.377 -0.2045 -0.1816 0.0132 39905TIP3 H176289 1.053 11.496 1.451 -1.5702 -0.6894 -0.7206 39905TIP3 H276290 1.116 11.546 1.323 -0.4700 -0.1451 0.0140 39906TIP3 OH276291 9.006 2.308 0.712 0.2337 0.4445 -0.2929 39906TIP3 H176292 8.953 2.262 0.648 1.1489 0.0866 -0.8147 39906TIP3 H276293 9.057 2.371 0.661 -1.1949 2.2993 0.4286 39907TIP3 OH276294 3.070 2.322 13.301 -0.1376 -0.0239 -0.1977 39907TIP3 H176295 3.164 2.304 13.299 0.2735 1.8952 0.2614 39907TIP3 H276296 3.031 2.239 13.328 1.7305 0.0151 3.1475 39908TIP3 OH276297 3.030 9.709 1.647 -0.6139 -0.7576 0.1374 39908TIP3 H176298 3.112 9.744 1.615 -2.0648 4.3412 1.1566 39908TIP3 H276299 3.046 9.691 1.740 -0.5591 -0.0439 0.2676 39909TIP3 OH276300 5.613 2.805 0.420 -0.3288 0.3914 -0.3239 39909TIP3 H176301 5.698 2.764 0.406 -0.4375 -0.2543 0.7980 39909TIP3 H276302 5.607 2.872 0.352 -0.9154 -2.5820 -3.4753 39910TIP3 OH276303 1.955 5.230 4.560 -0.5565 0.0345 0.2895 39910TIP3 H176304 1.867 5.249 4.526 -0.6901 -0.1305 0.5394 39910TIP3 H276305 1.940 5.201 4.650 -0.4589 -2.2771 -0.3701 39911TIP3 OH276306 7.260 4.158 2.382 -0.2578 -0.1384 0.0216 39911TIP3 H176307 7.231 4.093 2.446 0.2046 0.4265 0.8268 39911TIP3 H276308 7.338 4.120 2.342 -0.5075 -0.4628 -0.1644 39912TIP3 OH276309 2.444 7.563 5.639 -0.1538 -0.2895 0.2018 39912TIP3 H176310 2.349 7.574 5.636 -0.0954 0.4378 0.6671 39912TIP3 H276311 2.478 7.651 5.659 0.4667 -0.9366 2.2735 39913TIP3 OH276312 11.383 1.264 1.783 -0.1171 0.4838 0.2679 39913TIP3 H176313 11.354 1.202 1.850 0.6880 0.6171 0.7414 39913TIP3 H276314 11.455 1.219 1.738 -0.8387 0.2694 -0.7229 39914TIP3 OH276315 5.000 5.467 4.007 -0.7015 0.2434 0.5712 39914TIP3 H176316 5.047 5.388 4.033 -0.2025 0.7173 1.1353 39914TIP3 H276317 4.938 5.483 4.078 -0.5215 0.5863 0.6520 39915TIP3 OH276318 6.847 6.973 3.483 -0.1168 -0.3249 0.0114 39915TIP3 H176319 6.806 6.927 3.410 -0.4973 0.9369 -0.6040 39915TIP3 H276320 6.777 7.027 3.519 0.5135 0.3871 0.1921 39916TIP3 OH276321 6.612 2.919 1.672 -0.4307 0.2723 0.1357 39916TIP3 H176322 6.687 2.967 1.636 -0.4310 -0.4878 -0.8897 39916TIP3 H276323 6.633 2.910 1.765 0.7094 0.1628 -0.1184 39917TIP3 OH276324 5.179 10.227 3.369 -0.0260 -0.0505 0.3684 39917TIP3 H176325 5.204 10.309 3.328 -0.6069 0.2475 0.5940 39917TIP3 H276326 5.161 10.168 3.296 -0.1534 0.1954 0.2002 39918TIP3 OH276327 0.613 7.323 0.501 -0.4955 -0.4411 -0.3155 39918TIP3 H176328 0.584 7.404 0.543 -1.7835 -1.0343 -0.0144 39918TIP3 H276329 0.532 7.280 0.473 0.0133 -2.4610 1.0632 39919TIP3 OH276330 7.458 5.350 1.534 0.5526 0.3934 0.6788 39919TIP3 H176331 7.424 5.277 1.482 3.6515 -0.7326 -0.0120 39919TIP3 H276332 7.401 5.424 1.513 0.2161 -0.6017 -2.4855 39920TIP3 OH276333 7.951 9.881 12.760 -0.2123 0.3571 0.3989 39920TIP3 H176334 8.039 9.847 12.770 -0.6954 -1.6916 -1.6627 39920TIP3 H276335 7.905 9.852 12.840 0.6673 0.4784 0.9570 39921TIP3 OH276336 4.287 11.340 8.885 0.0659 0.5699 -0.0409 39921TIP3 H176337 4.326 11.316 8.801 -2.0051 4.5489 -2.4543 39921TIP3 H276338 4.199 11.301 8.883 -0.1320 0.9961 0.0738 39922TIP3 OH276339 3.656 7.783 0.713 -0.1038 0.5000 -0.1093 39922TIP3 H176340 3.665 7.821 0.800 0.9297 -0.2164 0.1071 39922TIP3 H276341 3.584 7.721 0.721 -0.9628 1.4596 -0.1489 39923TIP3 OH276342 6.068 8.791 3.728 0.3164 0.5505 0.2975 39923TIP3 H176343 6.032 8.878 3.710 1.4982 0.9565 -0.2702 39923TIP3 H276344 6.140 8.782 3.664 -0.4482 -1.2759 -0.3592 39924TIP3 OH276345 3.503 7.129 2.196 0.3899 0.0686 0.1492 39924TIP3 H176346 3.560 7.147 2.271 1.4465 -2.1317 -0.0584 39924TIP3 H276347 3.557 7.147 2.119 -0.8739 2.9055 -0.1926 39925TIP3 OH276348 2.320 4.908 1.873 0.5195 0.1901 -0.2722 39925TIP3 H176349 2.405 4.940 1.845 1.5271 -0.5223 1.7782 39925TIP3 H276350 2.257 4.952 1.815 2.0906 2.6334 -0.2424 39926TIP3 OH276351 2.774 4.822 5.045 0.1933 0.5498 0.5467 39926TIP3 H176352 2.723 4.849 5.122 1.3729 0.1095 1.5149 39926TIP3 H276353 2.723 4.751 5.007 0.4114 -0.3788 1.9148 39927TIP3 OH276354 5.719 6.920 4.390 0.0315 -0.0608 -0.4152 39927TIP3 H176355 5.706 6.988 4.456 0.5112 -0.6592 0.3074 39927TIP3 H276356 5.669 6.845 4.423 1.6715 -0.9403 0.1655 39928TIP3 OH276357 10.399 2.645 11.939 -0.5426 0.0746 -0.3755 39928TIP3 H176358 10.456 2.568 11.945 -0.1546 0.3043 -1.0259 39928TIP3 H276359 10.359 2.639 11.853 0.8084 1.4870 -1.1637 39929TIP3 OH276360 1.686 6.352 3.038 -0.2197 0.0687 0.1593 39929TIP3 H176361 1.771 6.331 3.000 -0.4803 -0.0318 -0.3690 39929TIP3 H276362 1.631 6.275 3.019 -0.9441 0.8635 -1.0836 39930TIP3 OH276363 9.549 1.965 12.844 -0.4209 -1.2997 0.7060 39930TIP3 H176364 9.636 1.965 12.884 0.0316 -0.1864 -0.2127 39930TIP3 H276365 9.556 1.901 12.772 1.0464 1.6968 -2.0799 39931TIP3 OH276366 2.849 1.028 13.091 0.3300 0.1570 -0.0749 39931TIP3 H176367 2.776 1.041 13.153 -0.0269 0.4209 -0.5415 39931TIP3 H276368 2.895 1.112 13.091 0.7296 -0.0564 0.3294 39932TIP3 OH276369 3.310 7.423 13.516 -0.0130 -0.4364 -0.5221 39932TIP3 H176370 3.221 7.427 13.480 0.3176 1.0519 -1.2253 39932TIP3 H276371 3.297 7.423 13.611 -0.7626 -0.5672 -0.6137 39933TIP3 OH276372 2.735 5.114 3.106 -0.2361 0.1239 -0.2900 39933TIP3 H176373 2.676 5.041 3.127 -0.6147 0.4650 -0.1686 39933TIP3 H276374 2.794 5.078 3.039 -1.1951 0.0704 -1.1299 39934TIP3 OH276375 1.781 6.852 1.206 -0.1252 -0.3586 0.0883 39934TIP3 H176376 1.714 6.798 1.164 0.0805 -0.9302 0.4767 39934TIP3 H276377 1.778 6.935 1.159 -0.1906 -0.8361 -0.7672 39935TIP3 OH276378 4.004 6.942 5.288 0.0265 0.7613 -0.0941 39935TIP3 H176379 4.053 6.897 5.357 0.2046 3.3152 1.5631 39935TIP3 H276380 3.927 6.888 5.274 0.3887 -0.2388 1.5443 39936TIP3 OH276381 4.749 3.198 4.757 0.6383 -0.2648 0.4875 39936TIP3 H176382 4.777 3.249 4.833 1.9553 0.4890 -0.4700 39936TIP3 H276383 4.813 3.128 4.750 0.5780 -0.2710 0.0074 39937TIP3 OH276384 0.770 5.296 3.596 -0.6811 0.4840 -0.4153 39937TIP3 H176385 0.805 5.209 3.576 -0.8089 0.4299 -0.4071 39937TIP3 H276386 0.728 5.285 3.682 -0.6510 0.5662 -0.3905 39938TIP3 OH276387 2.222 7.981 5.545 -0.9461 -0.2086 0.3967 39938TIP3 H176388 2.267 7.900 5.570 -0.8078 0.0835 1.1361 39938TIP3 H276389 2.131 7.968 5.573 -1.1338 -0.4538 -0.3016 39939TIP3 OH276390 9.700 10.180 4.914 -0.0631 -0.1357 0.2063 39939TIP3 H176391 9.667 10.150 4.999 -0.2178 -1.7531 -0.3947 39939TIP3 H276392 9.738 10.102 4.874 0.9268 0.8299 -0.7977 39940TIP3 OH276393 2.573 3.974 3.101 0.6609 0.2560 0.6280 39940TIP3 H176394 2.541 3.950 3.014 -0.7083 2.1377 0.5498 39940TIP3 H276395 2.650 4.029 3.084 0.3434 0.6932 0.5922 39941TIP3 OH276396 3.077 6.993 3.974 -0.4418 -0.4941 0.1448 39941TIP3 H176397 3.170 6.987 3.950 -0.6101 -3.2649 -0.1185 39941TIP3 H276398 3.076 7.057 4.045 1.7365 -0.6460 0.4038 39942TIP3 OH276399 0.104 3.637 2.728 0.5598 -0.5899 0.1380 39942TIP3 H176400 0.062 3.705 2.781 0.8655 -0.2686 -0.0259 39942TIP3 H276401 0.032 3.591 2.687 0.3392 -0.5231 0.4432 39943TIP3 OH276402 3.550 5.559 4.979 0.2039 -0.0874 0.3700 39943TIP3 H176403 3.473 5.557 5.036 0.1429 0.2778 0.3078 39943TIP3 H276404 3.622 5.582 5.037 0.2730 -0.4715 0.4354 39944TIP3 OH276405 5.204 2.642 2.751 -0.2816 0.1684 -0.8626 39944TIP3 H176406 5.293 2.650 2.717 -0.4315 -0.2691 -1.3850 39944TIP3 H276407 5.206 2.684 2.837 0.9538 -1.6656 0.0700 39945TIP3 OH276408 1.133 6.132 0.274 0.4158 -0.2540 0.0082 39945TIP3 H176409 1.213 6.096 0.235 0.6107 0.3321 -0.1486 39945TIP3 H276410 1.144 6.227 0.267 -0.0390 -0.1603 0.5051 39946TIP3 OH276411 3.034 6.314 5.581 0.6506 0.2278 -0.4399 39946TIP3 H176412 2.941 6.327 5.562 0.6136 0.6853 0.0364 39946TIP3 H276413 3.061 6.245 5.521 -0.4027 -1.1359 0.5873 39947TIP3 OH276414 11.314 2.978 2.704 0.2689 0.3439 0.0223 39947TIP3 H176415 11.406 2.990 2.678 0.2976 0.7007 0.2840 39947TIP3 H276416 11.303 2.884 2.711 1.3227 0.3360 2.4926 39948TIP3 OH276417 7.589 3.426 2.397 0.0451 -0.3825 -0.3998 39948TIP3 H176418 7.570 3.350 2.341 1.1718 -1.8198 1.0662 39948TIP3 H276419 7.517 3.429 2.459 1.1302 -1.7501 1.0012 39949TIP3 OH276420 2.373 0.480 1.529 0.4381 -0.1617 -0.1807 39949TIP3 H176421 2.309 0.434 1.474 -0.6224 0.1761 0.7437 39949TIP3 H276422 2.345 0.572 1.526 0.8084 -0.0309 0.3308 39950TIP3 OH276423 2.023 4.564 5.135 0.0552 -0.1602 1.1676 39950TIP3 H176424 2.091 4.608 5.186 0.5565 -0.0963 0.4521 39950TIP3 H276425 2.052 4.570 5.044 -0.4246 -0.9800 0.9447 39951TIP3 OH276426 1.389 5.441 3.029 0.1930 0.1555 0.1260 39951TIP3 H176427 1.402 5.347 3.034 -1.1666 -0.1082 -0.8704 39951TIP3 H276428 1.446 5.470 2.958 0.2410 0.0059 0.1035 39952TIP3 OH276429 4.514 2.076 2.276 -0.1913 -0.1212 0.3320 39952TIP3 H176430 4.528 2.073 2.182 0.7608 0.0524 0.4605 39952TIP3 H276431 4.428 2.035 2.289 -1.5511 2.1966 -0.8443 39953TIP3 OH276432 4.749 7.300 4.810 0.4128 0.1094 -0.5940 39953TIP3 H176433 4.769 7.227 4.869 1.4260 0.7415 -0.1403 39953TIP3 H276434 4.653 7.306 4.812 0.4343 0.5284 1.5146 39954TIP3 OH276435 4.992 2.201 10.497 0.3388 0.1620 0.7378 39954TIP3 H176436 5.040 2.274 10.536 -0.2334 0.2617 1.2533 39954TIP3 H276437 5.060 2.151 10.451 0.5496 1.7342 -0.7522 39955TIP3 OH276438 1.368 2.368 13.528 -0.9202 -0.0885 -0.0968 39955TIP3 H176439 1.370 2.324 13.614 2.8184 1.2069 0.6306 39955TIP3 H276440 1.405 2.304 13.468 -1.0481 -0.0231 -0.2458 39956TIP3 OH276441 11.004 5.393 0.780 -0.3244 0.1955 0.0801 39956TIP3 H176442 11.097 5.394 0.757 -0.2089 -1.8103 0.2616 39956TIP3 H276443 10.960 5.437 0.707 0.6086 -0.5096 -0.9308 39957TIP3 OH276444 0.140 1.141 0.367 -0.5281 0.1193 0.0896 39957TIP3 H176445 0.175 1.098 0.445 3.7071 0.2941 -1.4654 39957TIP3 H276446 0.080 1.207 0.401 -1.3862 -1.9235 2.9156 39958TIP3 OH276447 6.336 6.802 12.938 -0.3066 -0.0673 -0.0798 39958TIP3 H176448 6.398 6.750 12.989 -0.1953 0.3759 0.2487 39958TIP3 H276449 6.376 6.890 12.934 -1.7409 0.7242 1.6997 39959TIP3 OH276450 2.764 6.967 0.900 -0.0860 0.3558 0.1357 39959TIP3 H176451 2.676 6.929 0.894 -1.3502 3.0854 -0.2542 39959TIP3 H276452 2.764 7.014 0.984 0.4757 1.5627 -0.5250 39960TIP3 OH276453 7.175 11.575 3.428 -0.1303 0.0868 -0.5417 39960TIP3 H176454 7.248 11.534 3.382 0.2287 1.2770 -1.0605 39960TIP3 H276455 7.197 11.565 3.521 0.4170 -0.0504 -0.6825 39961TIP3 OH276456 2.798 8.098 0.734 -0.3412 0.4972 0.3108 39961TIP3 H176457 2.707 8.107 0.707 -0.5115 -1.5086 0.0699 39961TIP3 H276458 2.834 8.030 0.676 1.7281 2.1995 -0.5611 39962TIP3 OH276459 11.476 9.343 4.419 -0.3372 -0.0921 0.3274 39962TIP3 H176460 11.508 9.279 4.356 1.5335 2.0417 -1.0479 39962TIP3 H276461 11.517 9.316 4.502 -0.5508 -1.3083 0.0639 39963TIP3 OH276462 0.264 11.036 4.497 -0.1331 0.4336 -0.1925 39963TIP3 H176463 0.257 11.131 4.492 -0.7412 0.4857 1.0680 39963TIP3 H276464 0.302 11.020 4.584 -0.8498 -0.4921 -0.0332 39964TIP3 OH276465 3.066 6.125 5.379 0.3519 -0.8684 -0.2555 39964TIP3 H176466 3.077 6.195 5.315 1.1954 -0.0253 0.7856 39964TIP3 H276467 2.981 6.086 5.357 -2.3844 3.2528 1.6687 39965TIP3 OH276468 10.505 4.878 1.166 0.1147 0.2577 -0.6434 39965TIP3 H176469 10.510 4.786 1.190 -1.3532 0.4197 0.3395 39965TIP3 H276470 10.535 4.925 1.243 0.7360 0.6265 -1.0972 39966TIP3 OH276471 6.566 4.837 0.043 -0.1359 0.0551 0.1843 39966TIP3 H176472 6.547 4.758 0.093 0.6226 -0.9570 -1.0445 39966TIP3 H276473 6.636 4.880 0.091 -0.0258 -0.4352 0.4698 39967TIP3 OH276474 9.024 3.966 1.315 0.5979 -0.6759 -0.2517 39967TIP3 H176475 8.937 3.936 1.340 0.5446 -0.0932 0.2933 39967TIP3 H276476 9.018 4.062 1.320 1.4963 -0.6512 0.6017 39968TIP3 OH276477 7.639 10.135 4.402 -0.2473 -0.0830 -0.7792 39968TIP3 H176478 7.709 10.072 4.415 0.5586 0.9431 0.0162 39968TIP3 H276479 7.567 10.103 4.456 -0.2100 -0.8545 -1.1774 39969TIP3 OH276480 3.093 10.025 4.071 0.0860 -0.0661 -0.4847 39969TIP3 H176481 3.143 10.100 4.037 0.0875 0.0837 -0.1510 39969TIP3 H276482 3.010 10.063 4.100 0.4183 -0.0587 0.4676 39970TIP3 OH276483 2.337 4.390 3.479 0.2911 -0.3725 -0.1925 39970TIP3 H176484 2.292 4.363 3.398 2.0506 -0.4314 -1.1856 39970TIP3 H276485 2.277 4.363 3.549 -2.5385 1.9257 -1.4641 39971TIP3 OH276486 5.636 0.369 10.582 0.2792 -0.0320 0.1239 39971TIP3 H176487 5.638 0.273 10.583 3.7535 -0.1526 -1.7913 39971TIP3 H276488 5.552 0.392 10.542 0.4446 -2.3962 -1.7569 39972TIP3 OH276489 1.567 3.807 3.213 0.2008 -0.0017 0.2141 39972TIP3 H176490 1.571 3.827 3.120 1.1920 0.3160 0.3137 39972TIP3 H276491 1.483 3.763 3.225 0.5395 -1.0091 -1.0057 39973TIP3 OH276492 3.005 8.491 4.384 -0.1195 -0.6733 0.3057 39973TIP3 H176493 3.009 8.536 4.300 -1.2359 0.9888 1.0814 39973TIP3 H276494 3.057 8.546 4.443 -0.3255 -1.1676 0.9618 39974TIP3 OH276495 5.364 5.695 2.315 -0.4115 -0.7315 -0.1088 39974TIP3 H176496 5.301 5.650 2.259 -1.0937 -1.0901 0.9249 39974TIP3 H276497 5.399 5.765 2.260 0.6891 -2.4884 -1.7657 39975TIP3 OH276498 1.090 5.480 1.633 0.1753 0.1829 0.1899 39975TIP3 H176499 1.007 5.476 1.681 -0.0845 -0.4813 -0.3039 39975TIP3 H276500 1.112 5.573 1.633 0.2895 0.1853 1.7508 39976TIP3 OH276501 3.068 6.822 13.510 0.0482 -0.2326 0.0112 39976TIP3 H176502 3.090 6.826 13.417 -2.1221 1.3338 -0.5124 39976TIP3 H276503 2.973 6.811 13.512 0.0248 -0.1126 2.0573 39977TIP3 OH276504 0.433 7.835 2.888 0.6171 0.2933 -0.0378 39977TIP3 H176505 0.441 7.740 2.880 0.9372 0.3289 -0.1601 39977TIP3 H276506 0.489 7.869 2.818 0.1097 0.5654 -0.3115 39978TIP3 OH276507 7.452 4.969 2.865 0.5476 -0.0852 0.5660 39978TIP3 H176508 7.478 5.024 2.939 0.2286 -0.4453 0.9542 39978TIP3 H276509 7.516 4.988 2.797 -0.2993 1.7459 0.2099 39979TIP3 OH276510 2.471 6.371 4.650 0.4867 0.6325 0.1672 39979TIP3 H176511 2.466 6.350 4.743 0.9343 -1.9428 -0.3135 39979TIP3 H276512 2.565 6.379 4.633 0.5197 -0.5673 -0.3366 39980TIP3 OH276513 3.176 7.532 12.359 -0.1281 0.2780 -0.9609 39980TIP3 H176514 3.134 7.592 12.420 0.3973 1.4158 -1.6938 39980TIP3 H276515 3.268 7.558 12.358 -0.3704 1.2780 -3.3126 39981TIP3 OH276516 3.570 6.668 2.339 0.0944 -0.4984 0.0992 39981TIP3 H176517 3.595 6.718 2.262 -1.8372 -1.5311 -1.2910 39981TIP3 H276518 3.563 6.733 2.409 -1.5104 1.0801 -1.4396 39982TIP3 OH276519 3.688 2.808 0.521 0.0492 0.0278 -0.0110 39982TIP3 H176520 3.665 2.717 0.503 -1.9346 0.8786 -2.3180 39982TIP3 H276521 3.625 2.836 0.587 0.3818 -0.1126 0.3753 39983TIP3 OH276522 7.533 4.186 1.761 -0.3062 0.4115 0.2228 39983TIP3 H176523 7.444 4.152 1.772 -0.3043 1.0382 2.8401 39983TIP3 H276524 7.588 4.126 1.812 0.4296 1.3380 0.5480 39984TIP3 OH276525 7.953 5.011 4.285 0.3237 0.7097 -0.3635 39984TIP3 H176526 8.010 4.992 4.360 -0.4659 0.5644 0.2146 39984TIP3 H276527 8.013 5.038 4.215 1.1737 -0.3923 -0.0769 39985TIP3 OH276528 2.899 0.296 11.183 0.5164 0.0082 -0.0673 39985TIP3 H176529 2.865 0.362 11.243 -0.8343 -0.3785 -0.3679 39985TIP3 H276530 2.982 0.331 11.152 0.5354 0.8696 0.9087 39986TIP3 OH276531 6.060 7.702 12.416 -0.1178 -0.0182 -0.2185 39986TIP3 H176532 6.073 7.696 12.511 -1.0582 1.0819 -0.0020 39986TIP3 H276533 6.110 7.779 12.391 -2.4979 1.6673 -0.0605 39987TIP3 OH276534 9.043 7.915 2.333 0.5084 -0.7931 -0.3268 39987TIP3 H176535 9.070 7.907 2.424 -1.3056 2.6337 0.6483 39987TIP3 H276536 9.120 7.950 2.288 0.5977 0.0342 0.4553 39988TIP3 OH276537 8.926 5.071 11.198 -0.2564 -0.9035 -0.8301 39988TIP3 H176538 8.958 5.159 11.218 0.0497 -1.1484 -0.2384 39988TIP3 H276539 8.928 5.025 11.282 -1.0761 -1.2683 -0.9970 39989TIP3 OH276540 2.745 0.774 2.712 -0.1110 -0.2283 -0.9408 39989TIP3 H176541 2.823 0.816 2.747 -1.0352 0.7478 0.0163 39989TIP3 H276542 2.717 0.714 2.782 -1.0527 0.5474 -0.6237 39990TIP3 OH276543 2.300 8.857 13.511 0.1915 0.0556 0.3854 39990TIP3 H176544 2.347 8.876 13.430 0.6708 1.2046 0.8996 39990TIP3 H276545 2.364 8.814 13.567 -0.8131 -3.0781 -0.6644 39991TIP3 OH276546 3.075 8.098 3.412 -0.0076 0.0111 1.0038 39991TIP3 H176547 2.993 8.087 3.364 0.2961 -1.7667 0.8038 39991TIP3 H276548 3.143 8.075 3.349 0.7954 2.7280 0.7693 39992TIP3 OH276549 5.945 7.809 4.212 0.3130 -0.1188 0.1447 39992TIP3 H176550 5.981 7.852 4.135 0.7074 -1.1047 -0.2444 39992TIP3 H276551 5.891 7.738 4.176 -0.4164 0.1104 0.7618 39993TIP3 OH276552 5.563 7.750 3.712 -0.2157 0.2462 -0.0871 39993TIP3 H176553 5.648 7.707 3.723 -0.9190 -0.9191 1.0777 39993TIP3 H276554 5.506 7.680 3.679 -0.2610 1.5381 -3.1605 39994TIP3 OH276555 9.997 6.749 3.582 0.2196 0.0680 0.0541 39994TIP3 H176556 10.076 6.712 3.545 -1.6935 -4.1968 -0.3264 39994TIP3 H276557 10.011 6.747 3.677 0.2114 -1.7582 0.0439 39995TIP3 OH276558 4.496 6.160 2.778 -0.6268 -0.2438 -0.2790 39995TIP3 H176559 4.404 6.188 2.781 -0.5023 0.1802 -0.2960 39995TIP3 H276560 4.523 6.175 2.688 -0.3548 0.2567 -0.1191 39996TIP3 OH276561 4.339 3.449 12.379 0.0329 -0.5612 0.4363 39996TIP3 H176562 4.400 3.518 12.353 -0.8524 -0.2254 -0.8551 39996TIP3 H276563 4.257 3.472 12.334 -0.6786 -1.6805 1.1291 39997TIP3 OH276564 2.990 5.296 3.682 -0.0431 -0.4111 -0.4577 39997TIP3 H176565 3.037 5.249 3.613 0.2446 0.1905 -0.6780 39997TIP3 H276566 3.037 5.378 3.691 -0.4954 -0.1960 -0.0217 39998TIP3 OH276567 8.254 5.842 12.905 0.2748 -0.0786 -0.6022 39998TIP3 H176568 8.348 5.857 12.898 0.2273 0.5656 0.0169 39998TIP3 H276569 8.234 5.859 12.998 -0.6967 1.3137 -1.0341 39999TIP3 OH276570 1.350 9.930 12.722 0.3138 0.4119 -0.3106 39999TIP3 H176571 1.419 9.970 12.669 0.6919 -1.7290 -1.5121 39999TIP3 H276572 1.395 9.899 12.801 1.1825 -2.4479 -1.7967 40000TIP3 OH276573 5.191 8.092 2.167 0.2924 -0.4032 0.1134 40000TIP3 H176574 5.221 8.074 2.256 1.0062 -2.0171 -0.4043 40000TIP3 H276575 5.200 8.008 2.122 0.6179 0.5395 -1.6657 40001TIP3 OH276576 0.040 6.923 5.386 0.8235 0.2198 0.1590 40001TIP3 H176577 0.066 6.832 5.392 1.4290 0.4909 2.2292 40001TIP3 H276578 -0.052 6.924 5.412 0.7107 0.1647 -0.2293 40002TIP3 OH276579 1.265 7.366 3.341 -0.6511 -0.7183 -0.0698 40002TIP3 H176580 1.282 7.294 3.281 -1.7422 0.8698 -2.4551 40002TIP3 H276581 1.170 7.365 3.354 -0.6402 0.0532 0.1486 40003TIP3 OH276582 1.766 9.282 12.651 -0.3421 -0.5034 1.0037 40003TIP3 H176583 1.802 9.308 12.736 2.4171 -2.5527 0.6017 40003TIP3 H276584 1.755 9.187 12.658 -0.0279 -0.7136 -0.9016 40004TIP3 OH276585 4.503 6.497 0.388 -0.2396 0.0104 0.1417 40004TIP3 H176586 4.427 6.443 0.364 -1.8810 2.2242 -0.0073 40004TIP3 H276587 4.575 6.434 0.398 -2.3885 -2.4060 1.7782 40005TIP3 OH276588 1.631 5.242 2.536 0.0965 0.3967 0.0653 40005TIP3 H176589 1.663 5.310 2.596 -0.8776 0.1322 0.9110 40005TIP3 H276590 1.711 5.202 2.502 0.7632 2.8757 -1.6017 40006TIP3 OH276591 6.669 9.460 3.870 -0.2898 -0.2570 -0.1149 40006TIP3 H176592 6.746 9.467 3.926 -0.6021 -0.3037 0.3259 40006TIP3 H276593 6.603 9.516 3.911 -1.4260 -2.3381 1.1112 40007TIP3 OH276594 11.476 6.543 2.050 0.6130 0.2851 0.2582 40007TIP3 H176595 11.426 6.572 2.127 1.5589 -2.1768 1.8829 40007TIP3 H276596 11.507 6.456 2.072 0.1386 -0.9715 -3.3204 40008TIP3 OH276597 4.773 10.405 0.076 -0.1410 0.5010 0.4937 40008TIP3 H176598 4.854 10.369 0.040 -2.0062 -1.8432 -1.8195 40008TIP3 H276599 4.762 10.489 0.031 -0.7605 -0.8828 -2.1474 40009TIP3 OH276600 1.645 0.121 1.134 -0.0612 -0.0066 -0.0059 40009TIP3 H176601 1.613 0.121 1.044 0.4609 0.9359 -0.2117 40009TIP3 H276602 1.657 0.214 1.155 1.3931 -0.2630 0.4573 40010TIP3 OH276603 1.882 2.685 2.296 0.2867 -0.0666 0.1067 40010TIP3 H176604 1.931 2.608 2.267 0.8364 0.8432 -1.4897 40010TIP3 H276605 1.794 2.653 2.314 1.0579 -1.4602 1.5925 40011TIP3 OH276606 3.024 9.061 2.504 -0.0263 0.2497 -0.1627 40011TIP3 H176607 3.070 9.054 2.588 0.8331 -2.5119 -0.7509 40011TIP3 H276608 2.966 9.136 2.515 -0.6677 -0.5555 3.2844 40012TIP3 OH276609 7.782 6.615 5.020 0.0584 -0.3826 -0.0984 40012TIP3 H176610 7.876 6.597 5.025 0.2967 0.9822 2.6850 40012TIP3 H276611 7.754 6.575 4.938 2.9242 -1.4255 -0.6975 40013TIP3 OH276612 3.892 3.012 4.522 0.3964 -0.2404 0.1157 40013TIP3 H176613 3.931 2.979 4.442 -0.6103 0.1310 -0.5525 40013TIP3 H276614 3.954 3.078 4.554 1.1854 -0.9512 0.0956 40014TIP3 OH276615 5.538 7.059 13.225 -0.0939 -0.2426 0.8698 40014TIP3 H176616 5.582 7.032 13.144 -0.0846 0.5586 0.5950 40014TIP3 H276617 5.609 7.070 13.288 0.0017 0.0538 0.7134 40015TIP3 OH276618 0.863 3.590 4.033 -0.5409 -0.7244 -0.1723 40015TIP3 H176619 0.909 3.536 4.098 0.4766 -0.0463 -0.3074 40015TIP3 H276620 0.776 3.550 4.027 -0.5226 -1.0718 1.2875 40016TIP3 OH276621 1.380 5.748 12.822 -0.8151 -0.0634 0.3657 40016TIP3 H176622 1.360 5.665 12.866 -0.6094 -0.5648 -0.4574 40016TIP3 H276623 1.460 5.730 12.772 -2.3803 -0.2962 -2.2080 40017TIP3 OH276624 10.424 4.998 3.808 -0.1087 0.0890 -0.1690 40017TIP3 H176625 10.511 4.959 3.817 0.4143 1.3583 0.7309 40017TIP3 H276626 10.427 5.075 3.865 -1.2236 1.1841 -1.5105 40018TIP3 OH276627 9.916 3.157 2.421 0.8134 -0.0443 0.1628 40018TIP3 H176628 9.882 3.245 2.404 -0.6159 -0.7504 -0.9815 40018TIP3 H276629 9.985 3.169 2.485 1.3323 2.0255 -0.7041 40019TIP3 OH276630 5.925 11.347 4.238 0.1539 0.6399 -0.1602 40019TIP3 H176631 5.916 11.288 4.163 -1.3620 0.7646 -0.1091 40019TIP3 H276632 5.835 11.373 4.259 0.7368 2.4880 0.2082 40020TIP3 OH276633 10.395 5.553 2.837 -0.0730 -0.1023 0.2389 40020TIP3 H176634 10.363 5.469 2.869 1.3807 -0.5411 0.6126 40020TIP3 H276635 10.387 5.612 2.911 -1.7112 0.3067 -0.2089 40021TIP3 OH276636 11.176 5.256 5.373 -0.6441 0.0308 0.1682 40021TIP3 H176637 11.174 5.178 5.318 -0.0973 1.3107 -1.7814 40021TIP3 H276638 11.101 5.309 5.343 -0.1943 0.8666 0.4793 40022TIP3 OH276639 0.223 3.029 0.031 -0.0066 0.6825 -0.2674 40022TIP3 H176640 0.165 2.972 0.081 0.6433 -0.5536 -0.8951 40022TIP3 H276641 0.262 3.087 0.097 0.4187 -0.5564 0.5977 40023TIP3 OH276642 1.222 8.868 11.950 -0.2965 -0.6603 0.3576 40023TIP3 H176643 1.143 8.922 11.943 -0.3993 -0.9913 -1.6189 40023TIP3 H276644 1.266 8.901 12.029 -1.1689 1.2018 0.1326 40024TIP3 OH276645 2.414 3.750 5.001 0.3012 -0.1811 -0.7805 40024TIP3 H176646 2.330 3.794 5.008 0.8693 0.6904 1.3980 40024TIP3 H276647 2.477 3.820 4.988 0.7069 -0.8434 -2.6186 40025TIP3 OH276648 4.021 11.606 2.171 -0.5263 1.0285 -0.1892 40025TIP3 H176649 3.975 11.531 2.134 0.3820 0.2105 0.2864 40025TIP3 H276650 3.952 11.658 2.213 -1.3013 1.0002 -1.3887 40026TIP3 OH276651 9.794 11.477 1.319 -0.0354 0.5410 0.4241 40026TIP3 H176652 9.746 11.547 1.275 -1.6889 -0.1494 1.0443 40026TIP3 H276653 9.834 11.427 1.247 2.5134 2.9319 0.0213 40027TIP3 OH276654 9.399 0.799 1.735 0.1031 -0.7592 0.4919 40027TIP3 H176655 9.445 0.863 1.790 -0.9207 0.5129 -0.0699 40027TIP3 H276656 9.311 0.795 1.773 0.0017 -1.4582 0.1929 40028TIP3 OH276657 5.481 0.882 11.634 0.4364 0.0034 0.5090 40028TIP3 H176658 5.574 0.879 11.656 0.9145 -0.3419 -1.3666 40028TIP3 H276659 5.448 0.796 11.660 0.6009 0.1449 1.2288 40029TIP3 OH276660 3.302 7.873 2.424 -0.2138 1.5028 0.3034 40029TIP3 H176661 3.219 7.907 2.458 -1.1910 -1.5504 1.3607 40029TIP3 H276662 3.276 7.807 2.360 1.2882 -0.1992 1.3410 40030TIP3 OH276663 4.674 9.932 12.626 -0.7355 -0.2903 -0.6004 40030TIP3 H176664 4.753 9.987 12.629 -0.9158 -0.0217 -0.7405 40030TIP3 H276665 4.609 9.987 12.583 -0.9938 -0.5221 -0.5036 40031TIP3 OH276666 1.225 4.437 4.760 -0.1005 -0.1890 0.8402 40031TIP3 H176667 1.187 4.514 4.716 0.0837 -0.6724 -0.1987 40031TIP3 H276668 1.311 4.427 4.720 -0.6215 -1.6824 0.0245 40032TIP3 OH276669 10.532 11.365 3.783 0.0782 0.0391 -0.0759 40032TIP3 H176670 10.618 11.330 3.806 0.7569 -0.4232 -2.8840 40032TIP3 H276671 10.517 11.435 3.846 1.4497 -1.3215 1.8944 40033TIP3 OH276672 4.807 9.689 1.682 0.2559 0.6236 0.1086 40033TIP3 H176673 4.724 9.641 1.679 0.2975 0.6150 -1.6358 40033TIP3 H276674 4.782 9.779 1.702 -0.2750 0.8006 -1.2714 40034TIP3 OH276675 8.191 4.071 0.108 -0.1231 1.0636 -0.5937 40034TIP3 H176676 8.107 4.075 0.153 0.0196 -0.7760 -0.0989 40034TIP3 H276677 8.233 3.991 0.141 1.8143 1.9085 -0.8521 40035TIP3 OH276678 11.397 0.207 1.450 -0.0209 -0.9231 0.1204 40035TIP3 H176679 11.374 0.251 1.368 -0.1302 -0.3535 0.4471 40035TIP3 H276680 11.446 0.273 1.499 2.1671 -2.0353 -0.4577 40036TIP3 OH276681 10.839 2.493 2.163 0.3434 0.2035 0.0714 40036TIP3 H176682 10.822 2.582 2.133 0.0880 0.5777 1.2627 40036TIP3 H276683 10.831 2.438 2.084 0.1253 1.1778 -0.5937 40037TIP3 OH276684 9.713 1.315 2.261 0.2728 -0.0414 0.2665 40037TIP3 H176685 9.806 1.321 2.241 0.6416 0.0787 1.8573 40037TIP3 H276686 9.692 1.400 2.301 0.1983 -1.0650 2.5548 40038TIP3 OH276687 7.719 4.799 3.801 -0.1753 -0.2097 1.0619 40038TIP3 H176688 7.642 4.743 3.791 -1.8807 1.7241 2.4311 40038TIP3 H276689 7.780 4.768 3.735 -1.4566 -2.8956 1.0161 40039TIP3 OH276690 2.530 2.548 1.834 -0.2403 0.0932 -0.0091 40039TIP3 H176691 2.583 2.470 1.851 -0.0693 0.0235 -0.8004 40039TIP3 H276692 2.549 2.570 1.743 0.2565 1.4878 0.4086 40040TIP3 OH276693 6.863 4.478 3.327 -0.1018 0.4121 -0.2458 40040TIP3 H176694 6.838 4.418 3.397 -1.1483 1.5088 0.3682 40040TIP3 H276695 6.901 4.422 3.259 -1.1782 -0.9535 0.2357 40041TIP3 OH276696 3.048 3.530 4.560 0.3190 -0.0973 -0.2036 40041TIP3 H176697 2.985 3.491 4.500 -1.0923 -0.3094 1.3526 40041TIP3 H276698 3.053 3.622 4.533 -1.7245 0.2529 0.4684 40042TIP3 OH276699 1.247 10.336 1.556 -0.0282 0.0448 0.3058 40042TIP3 H176700 1.294 10.272 1.503 0.7696 -0.3432 1.4441 40042TIP3 H276701 1.257 10.419 1.509 -0.1311 -0.4417 -0.6089 40043TIP3 OH276702 5.626 11.249 10.811 -0.5448 0.7105 0.3713 40043TIP3 H176703 5.615 11.175 10.751 0.0686 1.0111 -0.1350 40043TIP3 H276704 5.599 11.216 10.896 -1.8750 0.4087 -0.1490 40044TIP3 OH276705 0.123 2.979 5.110 0.8692 0.1465 0.3958 40044TIP3 H176706 0.169 2.947 5.032 -0.1277 0.1321 -0.1978 40044TIP3 H276707 0.106 2.900 5.162 0.5449 0.0080 0.0849 40045TIP3 OH276708 4.376 5.830 11.429 -0.5883 0.0713 0.0471 40045TIP3 H176709 4.331 5.755 11.468 -2.9533 0.9117 -0.8814 40045TIP3 H276710 4.360 5.822 11.335 1.6315 0.2085 -0.3974 40046TIP3 OH276711 5.318 2.547 1.363 -0.4579 -0.3852 0.7449 40046TIP3 H176712 5.393 2.548 1.422 0.7373 -0.8786 -0.7072 40046TIP3 H276713 5.302 2.639 1.342 -0.4689 -0.2585 1.2991 40047TIP3 OH276714 7.834 3.401 2.533 0.1066 0.1701 0.0977 40047TIP3 H176715 7.887 3.332 2.493 1.0981 0.8782 0.1659 40047TIP3 H276716 7.756 3.406 2.478 -1.2174 -2.6737 1.4448 40048TIP3 OH276717 9.999 5.311 2.173 -0.1484 -0.6771 -0.4101 40048TIP3 H176718 10.054 5.234 2.191 -1.7825 -1.9494 -0.6208 40048TIP3 H276719 9.920 5.295 2.223 -1.3765 -0.1834 -2.1125 40049TIP3 OH276720 6.474 7.827 3.518 -0.8962 0.0383 -0.1335 40049TIP3 H176721 6.508 7.875 3.442 0.0697 1.3801 1.0806 40049TIP3 H276722 6.381 7.850 3.520 -1.1545 -0.7827 -1.4331 40050TIP3 OH276723 9.826 11.061 11.986 0.0507 -0.3685 0.5121 40050TIP3 H176724 9.866 11.060 12.073 1.7161 0.3438 -0.1891 40050TIP3 H276725 9.842 11.150 11.953 0.7630 -1.0398 -1.0802 40051TIP3 OH276726 0.086 9.228 3.349 0.4109 0.0900 0.6390 40051TIP3 H176727 0.011 9.204 3.403 0.7481 -0.6156 0.8160 40051TIP3 H276728 0.120 9.144 3.317 -0.3727 0.5070 -1.5186 40052TIP3 OH276729 4.267 2.729 2.117 -0.7702 0.3687 -0.0262 40052TIP3 H176730 4.284 2.707 2.208 -1.5839 -0.0436 0.0368 40052TIP3 H276731 4.193 2.790 2.120 -1.2872 -0.2278 -0.4445 40053TIP3 OH276732 2.114 8.129 3.703 -0.4826 -0.4963 0.1235 40053TIP3 H176733 2.065 8.212 3.698 0.9594 0.3671 -0.3598 40053TIP3 H276734 2.121 8.112 3.797 -2.5995 -1.2242 0.1980 40054TIP3 OH276735 11.123 9.165 0.813 -0.1334 -0.7538 0.0784 40054TIP3 H176736 11.033 9.160 0.845 -0.9496 1.1869 -1.6716 40054TIP3 H276737 11.168 9.221 0.877 -1.4836 2.2529 -1.4031 40055TIP3 OH276738 8.502 9.712 11.310 -0.1161 -0.1225 0.0403 40055TIP3 H176739 8.511 9.741 11.219 -1.0508 0.7825 0.2027 40055TIP3 H276740 8.409 9.691 11.318 0.0098 -0.4213 0.7206 40056TIP3 OH276741 0.731 3.798 3.004 0.1009 0.3462 0.2260 40056TIP3 H176742 0.684 3.720 2.974 -1.8766 1.2337 0.8531 40056TIP3 H276743 0.683 3.871 2.965 -0.9623 1.4292 3.2752 40057TIP3 OH276744 6.609 8.933 0.240 0.3864 -0.0371 -0.2970 40057TIP3 H176745 6.669 8.893 0.177 0.5029 -0.7485 0.2400 40057TIP3 H276746 6.556 8.859 0.272 1.6321 -0.1040 1.8641 40058TIP3 OH276747 8.169 4.246 3.818 -0.7788 0.3346 0.3370 40058TIP3 H176748 8.143 4.157 3.838 0.8636 -0.2036 0.2429 40058TIP3 H276749 8.206 4.279 3.900 2.1926 -0.4693 -0.5439 40059TIP3 OH276750 4.211 2.705 3.411 -0.5066 0.1767 -0.5080 40059TIP3 H176751 4.118 2.715 3.432 -1.0318 -2.6773 -1.1403 40059TIP3 H276752 4.219 2.738 3.322 -1.1576 -0.4993 -0.8313 40060TIP3 OH276753 8.356 9.901 4.283 0.3309 -0.2448 -0.0151 40060TIP3 H176754 8.444 9.897 4.320 -0.1473 -1.5820 1.0528 40060TIP3 H276755 8.357 9.979 4.227 1.8118 0.4870 0.9588 40061TIP3 OH276756 10.259 0.254 2.957 0.2224 0.5211 0.0527 40061TIP3 H176757 10.228 0.264 3.048 0.7094 -1.2775 0.4489 40061TIP3 H276758 10.338 0.307 2.953 2.2088 -2.0850 1.7745 40062TIP3 OH276759 2.517 0.077 1.561 0.4329 0.1231 -0.6069 40062TIP3 H176760 2.525 0.087 1.655 1.0871 -1.1779 -0.5025 40062TIP3 H276761 2.521 -0.017 1.546 -1.3651 0.1955 -1.8013 40063TIP3 OH276762 0.907 5.542 0.787 0.3586 -0.1212 0.0788 40063TIP3 H176763 0.818 5.545 0.750 0.5808 -0.3982 -0.4969 40063TIP3 H276764 0.953 5.612 0.742 0.3614 0.1940 0.5730 40064TIP3 OH276765 8.893 1.737 12.952 0.0545 0.0649 0.5476 40064TIP3 H176766 8.953 1.663 12.947 -0.8038 -0.6147 -0.0405 40064TIP3 H276767 8.874 1.760 12.861 0.7815 1.4198 0.7112 40065TIP3 OH276768 5.238 7.552 12.597 -0.0596 -0.6395 0.3229 40065TIP3 H176769 5.254 7.589 12.684 0.2506 -0.4365 0.1819 40065TIP3 H276770 5.326 7.543 12.559 -0.1278 -1.4385 0.3227 40066TIP3 OH276771 3.182 7.974 2.875 0.2069 -0.3529 -0.2879 40066TIP3 H176772 3.135 8.044 2.830 0.4142 -0.8353 -1.2755 40066TIP3 H276773 3.146 7.893 2.838 0.3001 -0.7708 0.5027 40067TIP3 OH276774 7.884 7.365 3.493 -0.1261 -0.2532 0.4575 40067TIP3 H176775 7.790 7.352 3.478 0.1796 -1.4901 -0.5972 40067TIP3 H276776 7.892 7.379 3.587 -1.4125 0.3779 0.4971 40068TIP3 OH276777 3.052 2.628 3.497 -0.3711 0.0357 0.5843 40068TIP3 H176778 2.990 2.584 3.556 0.3745 0.7306 1.9108 40068TIP3 H276779 3.118 2.666 3.554 0.6228 0.3737 -0.7347 40069TIP3 OH276780 5.371 8.003 12.267 -1.0739 -0.7224 -0.7374 40069TIP3 H176781 5.319 8.080 12.244 -1.6184 -1.3697 -1.7502 40069TIP3 H276782 5.306 7.940 12.299 -0.6780 -0.8864 -0.2523 40070TIP3 OH276783 4.771 8.806 3.200 -0.5969 0.5311 -0.0681 40070TIP3 H176784 4.764 8.731 3.140 2.2860 -1.1473 1.4264 40070TIP3 H276785 4.702 8.791 3.264 -1.6666 0.6032 -1.1541 40071TIP3 OH276786 7.276 5.159 1.989 0.1055 -0.2006 -0.1005 40071TIP3 H176787 7.340 5.151 2.060 -0.8951 0.3096 0.8979 40071TIP3 H276788 7.323 5.204 1.919 0.9895 -0.3146 0.4077 40072TIP3 OH276789 9.995 5.859 4.018 -0.1971 -0.2824 -0.3387 40072TIP3 H176790 10.090 5.844 4.012 -0.3244 -1.0839 -0.4268 40072TIP3 H276791 9.982 5.897 4.104 0.2935 0.5662 -0.6211 40073TIP3 OH276792 6.104 4.796 1.748 0.0067 -1.0049 0.1003 40073TIP3 H176793 6.121 4.709 1.783 0.0958 -0.9883 0.0994 40073TIP3 H276794 6.139 4.794 1.659 -1.5680 -1.5248 -0.5445 40074TIP3 OH276795 4.494 4.836 0.865 -0.0205 -0.7477 0.0835 40074TIP3 H176796 4.427 4.815 0.930 0.3221 0.3312 0.8219 40074TIP3 H276797 4.559 4.766 0.875 1.1129 0.4910 2.5054 40075TIP3 OH276798 5.246 9.716 11.823 -0.1041 -0.9903 0.2139 40075TIP3 H176799 5.185 9.789 11.813 0.7746 -0.3066 -0.3087 40075TIP3 H276800 5.321 9.740 11.768 0.3691 -2.1022 0.3547 40076TIP3 OH276801 3.154 2.729 11.637 -0.5402 -0.7174 -0.1519 40076TIP3 H176802 3.097 2.748 11.562 -1.0809 -1.0800 0.1578 40076TIP3 H276803 3.143 2.635 11.651 -1.6363 -0.4093 1.3235 40077TIP3 OH276804 7.871 9.007 0.348 -0.2966 -0.8114 0.0411 40077TIP3 H176805 7.966 8.996 0.354 0.0815 1.4614 -0.8052 40077TIP3 H276806 7.851 9.076 0.411 -1.5643 -1.9225 0.9066 40078TIP3 OH276807 6.950 3.117 2.060 0.1001 0.1837 -0.1263 40078TIP3 H176808 7.007 3.052 2.101 0.0883 0.8217 0.9277 40078TIP3 H276809 6.880 3.065 2.020 1.9964 -0.7057 -2.5098 40079TIP3 OH276810 0.850 3.840 1.227 0.5867 -0.2440 -0.3445 40079TIP3 H176811 0.820 3.878 1.144 0.2130 -0.2891 -0.2332 40079TIP3 H276812 0.883 3.753 1.203 -3.2408 -2.0319 0.0309 40080TIP3 OH276813 0.101 8.192 3.341 0.3214 0.6076 0.3096 40080TIP3 H176814 0.135 8.150 3.420 0.8758 -2.9791 -1.6065 40080TIP3 H276815 0.006 8.190 3.351 0.4111 1.5509 1.4840 40081TIP3 OH276816 3.948 0.154 12.593 0.1348 -0.4612 0.0621 40081TIP3 H176817 3.928 0.087 12.527 0.2786 -0.3750 -0.0708 40081TIP3 H276818 4.040 0.177 12.576 0.8692 -1.9890 1.6677 40082TIP3 OH276819 0.604 2.623 0.910 -0.1619 0.8311 0.3552 40082TIP3 H176820 0.566 2.598 0.826 -0.3525 0.7425 0.4684 40082TIP3 H276821 0.550 2.579 0.975 0.9742 -0.4493 0.4826 40083TIP3 OH276822 5.740 6.324 3.583 0.0228 -0.1214 0.2841 40083TIP3 H176823 5.760 6.386 3.513 -1.5611 0.0943 0.0043 40083TIP3 H276824 5.803 6.253 3.570 -0.3292 -0.1549 -1.4587 40084TIP3 OH276825 3.958 8.766 4.037 0.7551 0.1559 -0.1401 40084TIP3 H176826 3.964 8.702 3.966 0.2888 -1.6245 1.3247 40084TIP3 H276827 4.049 8.777 4.066 1.1551 2.0774 -1.9283 40085TIP3 OH276828 3.039 8.827 4.322 0.1066 -0.2733 0.2132 40085TIP3 H176829 3.106 8.815 4.255 0.5124 -0.7997 0.7043 40085TIP3 H276830 2.983 8.897 4.287 0.6481 -0.1318 -0.4040 40086TIP3 OH276831 8.128 5.788 1.340 0.0148 -0.6698 0.2798 40086TIP3 H176832 8.206 5.797 1.285 -0.1152 -0.6201 0.1006 40086TIP3 H276833 8.091 5.876 1.344 0.6063 -0.4616 1.3304 40087TIP3 OH276834 5.992 9.967 12.820 -0.0781 -0.3705 0.6123 40087TIP3 H176835 6.007 9.891 12.764 0.2132 0.7425 -0.8699 40087TIP3 H276836 5.941 10.027 12.767 0.3783 0.8195 1.4669 40088TIP3 OH276837 4.384 11.242 0.453 0.1416 -0.0524 0.0843 40088TIP3 H176838 4.330 11.174 0.413 1.0673 1.0599 -3.5090 40088TIP3 H276839 4.474 11.212 0.439 0.6115 2.0690 -2.2917 40089TIP3 OH276840 5.629 6.914 3.680 0.7484 -0.1211 0.0134 40089TIP3 H176841 5.549 6.929 3.730 0.8542 -0.6810 0.3600 40089TIP3 H276842 5.698 6.957 3.731 0.8003 -0.3924 0.1781 40090TIP3 OH276843 2.788 6.026 3.347 0.1411 -0.2476 -0.0363 40090TIP3 H176844 2.857 6.079 3.387 0.3126 -0.9373 0.6163 40090TIP3 H276845 2.833 5.948 3.315 -0.2620 -0.5060 0.0068 40091TIP3 OH276846 5.534 8.908 0.783 -0.0967 -0.9879 -0.2779 40091TIP3 H176847 5.504 8.827 0.825 -0.3065 -0.3257 0.9142 40091TIP3 H276848 5.476 8.918 0.708 -3.6709 0.6756 2.3992 40092TIP3 OH276849 11.290 5.416 0.765 0.3520 0.0656 0.1943 40092TIP3 H176850 11.332 5.354 0.706 -0.9078 0.3100 -1.0280 40092TIP3 H276851 11.329 5.501 0.742 -0.1825 0.1702 -0.3718 40093TIP3 OH276852 11.408 1.747 2.620 -0.3254 0.2538 -0.2864 40093TIP3 H176853 11.417 1.658 2.656 0.4597 1.0720 1.6864 40093TIP3 H276854 11.496 1.784 2.627 -0.2886 0.7236 -2.5236 40094TIP3 OH276855 9.260 7.300 3.263 0.6073 0.6411 -0.2571 40094TIP3 H176856 9.280 7.249 3.185 -3.3823 0.8336 -1.5892 40094TIP3 H276857 9.208 7.241 3.318 1.1957 1.3338 1.1044 40095TIP3 OH276858 2.086 5.129 4.202 0.2544 -0.7760 0.0092 40095TIP3 H176859 2.129 5.214 4.195 -1.4170 0.2737 1.3807 40095TIP3 H276860 2.037 5.119 4.120 -2.4063 1.3803 1.1670 40096TIP3 OH276861 9.775 3.621 0.984 0.1089 -0.8971 0.5540 40096TIP3 H176862 9.824 3.585 1.057 0.4568 -1.8961 -0.1341 40096TIP3 H276863 9.840 3.665 0.930 0.0880 -1.2886 0.1958 40097TIP3 OH276864 7.499 8.110 4.505 -0.3029 0.2538 -0.4037 40097TIP3 H176865 7.408 8.125 4.531 0.2860 0.8718 1.5049 40097TIP3 H276866 7.540 8.074 4.584 1.2326 0.5628 -1.0356 40098TIP3 OH276867 11.317 8.731 2.397 0.6253 0.6477 0.4736 40098TIP3 H176868 11.249 8.678 2.357 -1.1877 1.5568 2.1969 40098TIP3 H276869 11.281 8.820 2.399 0.9705 0.8161 3.1964 40099TIP3 OH276870 9.194 11.015 2.715 -0.0087 -0.2472 -0.0796 40099TIP3 H176871 9.124 10.956 2.686 -0.7928 -0.6432 2.4096 40099TIP3 H276872 9.152 11.074 2.778 1.6671 0.1579 0.7314 40100TIP3 OH276873 2.689 6.406 12.431 -0.3640 -0.1630 -0.2292 40100TIP3 H176874 2.768 6.453 12.407 0.1994 -0.3228 1.2111 40100TIP3 H276875 2.716 6.315 12.440 -0.8439 -0.3212 -0.3411 40101TIP3 OH276876 5.769 6.495 5.384 0.1363 0.2485 0.7066 40101TIP3 H176877 5.819 6.571 5.356 0.3566 0.7912 2.4642 40101TIP3 H276878 5.711 6.476 5.310 2.1327 0.2622 -0.9633 40102TIP3 OH276879 8.626 0.336 3.832 -0.2610 0.0226 -0.3895 40102TIP3 H176880 8.581 0.299 3.755 -0.2822 -0.5216 -0.1203 40102TIP3 H276881 8.597 0.281 3.905 -1.8641 1.7499 0.3781 40103TIP3 OH276882 5.072 7.626 4.600 0.5551 -0.0202 0.1982 40103TIP3 H176883 4.980 7.604 4.612 0.6621 0.3031 1.7317 40103TIP3 H276884 5.102 7.655 4.686 2.8763 -2.9552 0.5548 40104TIP3 OH276885 7.040 10.604 0.164 -0.2456 -0.5262 0.8760 40104TIP3 H176886 7.057 10.512 0.186 0.8028 -0.1209 1.8709 40104TIP3 H276887 7.045 10.649 0.248 0.1449 0.5599 0.2801 40105TIP3 OH276888 5.485 6.670 5.709 0.4463 0.0787 0.0347 40105TIP3 H176889 5.575 6.641 5.699 0.0404 -1.2810 0.1511 40105TIP3 H276890 5.432 6.591 5.697 -0.7046 0.7518 0.4506 40106TIP3 OH276891 8.599 10.790 13.270 0.0668 -0.1697 0.5240 40106TIP3 H176892 8.607 10.864 13.210 -0.9452 -1.1646 -0.8879 40106TIP3 H276893 8.506 10.786 13.291 0.4527 0.4991 2.6767 40107TIP3 OH276894 5.131 8.140 1.791 0.3244 0.8750 0.6527 40107TIP3 H176895 5.070 8.213 1.789 -0.3151 0.3481 -1.1710 40107TIP3 H276896 5.209 8.174 1.835 -0.1806 2.4790 0.3408 40108TIP3 OH276897 2.418 10.127 1.050 0.3260 0.0055 -0.2785 40108TIP3 H176898 2.415 10.041 1.009 3.3106 0.3775 -1.5622 40108TIP3 H276899 2.364 10.182 0.993 -0.3651 -0.6893 -0.3075 40109TIP3 OH276900 4.170 11.276 4.551 0.4812 0.1705 -0.3921 40109TIP3 H176901 4.124 11.352 4.588 -0.9746 0.9047 -3.4026 40109TIP3 H276902 4.248 11.313 4.511 1.6370 -0.5058 1.1274 40110TIP3 OH276903 2.240 0.678 1.692 -0.4883 -0.2458 0.4864 40110TIP3 H176904 2.318 0.697 1.745 0.0161 -1.2437 0.1297 40110TIP3 H276905 2.175 0.740 1.722 -0.2694 -0.8887 2.4215 40111TIP3 OH276906 8.737 3.644 2.367 -0.1146 0.3659 -0.1116 40111TIP3 H176907 8.803 3.600 2.420 0.1611 0.4031 -0.4262 40111TIP3 H276908 8.654 3.608 2.399 0.0732 0.0585 0.0416 40112TIP3 OH276909 7.188 9.410 4.619 -0.1997 0.1854 0.2954 40112TIP3 H176910 7.203 9.315 4.619 -1.2636 -0.0021 0.3652 40112TIP3 H276911 7.119 9.422 4.685 -0.5930 0.9224 -0.2489 40113TIP3 OH276912 5.005 11.522 3.551 0.7620 -0.4931 0.0746 40113TIP3 H176913 5.030 11.612 3.532 -0.4628 0.2269 1.6127 40113TIP3 H276914 4.909 11.525 3.555 0.6308 -2.1154 -0.9046 40114TIP3 OH276915 5.252 4.750 0.583 0.8171 -0.4354 -0.4291 40114TIP3 H176916 5.279 4.776 0.495 -0.1053 3.2790 0.2040 40114TIP3 H276917 5.306 4.804 0.641 -2.0775 1.1055 1.0375 40115TIP3 OH276918 8.622 0.322 2.357 -0.2592 0.6894 0.0355 40115TIP3 H176919 8.579 0.374 2.290 0.5469 1.3893 0.0509 40115TIP3 H276920 8.613 0.374 2.437 1.6416 1.4321 -0.1947 40116TIP3 OH276921 5.749 7.552 1.638 0.7542 -0.0266 0.6962 40116TIP3 H176922 5.761 7.571 1.545 -1.1036 -0.2739 0.3701 40116TIP3 H276923 5.709 7.465 1.640 0.8140 -0.0450 1.7302 40117TIP3 OH276924 0.450 8.262 4.901 0.6002 0.3189 -0.0267 40117TIP3 H176925 0.432 8.314 4.823 0.1142 0.4517 0.1705 40117TIP3 H276926 0.532 8.217 4.881 0.0575 -0.2889 -0.9388 40118TIP3 OH276927 3.961 8.681 2.517 0.1830 0.3016 -0.1979 40118TIP3 H176928 4.035 8.638 2.559 0.7092 0.1020 -1.2806 40118TIP3 H276929 3.997 8.763 2.483 -0.3595 0.7153 0.2138 40119TIP3 OH276930 3.650 6.633 0.303 -0.4101 0.2691 -0.3226 40119TIP3 H176931 3.641 6.606 0.212 -1.9105 1.5374 -0.5949 40119TIP3 H276932 3.580 6.586 0.349 0.6302 -0.7300 0.3042 40120TIP3 OH276933 8.717 10.656 11.435 -0.1426 -0.0911 0.1669 40120TIP3 H176934 8.727 10.751 11.427 -0.7294 0.1729 2.2012 40120TIP3 H276935 8.731 10.623 11.346 1.0421 1.7998 -0.3853 40121TIP3 OH276936 1.441 4.491 3.908 -0.4779 0.4830 -0.3640 40121TIP3 H176937 1.506 4.542 3.956 0.1481 -1.3206 0.7900 40121TIP3 H276938 1.380 4.557 3.874 0.3996 2.0064 0.8592 40122TIP3 OH276939 9.997 7.385 0.769 0.3602 0.3258 0.3460 40122TIP3 H176940 10.088 7.371 0.746 0.1434 -0.4164 -0.1099 40122TIP3 H276941 9.948 7.352 0.694 -0.3071 -0.2344 1.0023 40123TIP3 OH276942 0.331 1.280 12.128 -0.0707 -0.0598 0.0418 40123TIP3 H176943 0.301 1.283 12.219 -1.0046 -0.4706 -0.2488 40123TIP3 H276944 0.426 1.266 12.136 0.3196 2.5727 0.9764 40124TIP3 OH276945 6.950 10.552 9.897 -0.3747 0.2801 0.1918 40124TIP3 H176946 6.959 10.627 9.956 -2.3556 1.4171 -0.8436 40124TIP3 H276947 6.857 10.528 9.903 0.0806 -1.6807 -0.0210 40125TIP3 OH276948 7.130 1.537 12.589 0.2890 0.2999 -0.1367 40125TIP3 H176949 7.060 1.541 12.523 -0.3237 0.1251 0.4882 40125TIP3 H276950 7.205 1.579 12.547 -0.1868 0.4798 -0.8280 40126TIP3 OH276951 2.041 6.167 4.801 -0.1184 -0.4232 0.0642 40126TIP3 H176952 2.111 6.105 4.823 -0.0007 -0.9535 -1.6066 40126TIP3 H276953 2.085 6.251 4.789 0.4601 -0.9491 -1.9435 40127TIP3 OH276954 8.541 8.088 2.683 0.7544 0.2964 -0.1627 40127TIP3 H176955 8.454 8.083 2.725 1.9604 -1.6976 2.4300 40127TIP3 H276956 8.523 8.117 2.594 -2.3246 2.2358 0.9307 40128TIP3 OH276957 2.207 0.661 8.972 0.0195 -0.2199 0.3707 40128TIP3 H176958 2.141 0.613 8.921 0.9458 0.2354 -1.3372 40128TIP3 H276959 2.164 0.678 9.056 -1.9971 -0.0867 -0.6124 40129TIP3 OH276960 0.969 4.874 13.499 0.0039 -0.0898 0.6761 40129TIP3 H176961 1.026 4.842 13.569 3.7712 1.0188 -1.5930 40129TIP3 H276962 0.997 4.825 13.421 -1.6490 1.0767 -0.7402 40130TIP3 OH276963 3.321 5.043 2.513 -0.2418 -0.0195 -0.3457 40130TIP3 H176964 3.338 5.113 2.577 -1.3634 -0.2335 0.2092 40130TIP3 H276965 3.316 4.963 2.565 0.5317 -0.4585 -0.9200 40131TIP3 OH276966 6.177 8.334 0.797 -0.2503 -0.1264 0.0936 40131TIP3 H176967 6.117 8.286 0.740 -1.8137 1.8681 -0.0459 40131TIP3 H276968 6.263 8.301 0.774 -1.0397 -1.0385 -1.7659 40132TIP3 OH276969 8.533 7.417 3.966 0.4436 -0.0803 -0.4124 40132TIP3 H176970 8.512 7.364 3.889 1.6983 -0.2980 -0.6290 40132TIP3 H276971 8.498 7.367 4.039 -0.9754 0.2422 -0.8399 40133TIP3 OH276972 0.686 9.367 4.443 -0.2218 -0.2015 -0.0294 40133TIP3 H176973 0.618 9.299 4.452 -2.1169 1.7009 1.0270 40133TIP3 H276974 0.698 9.401 4.532 1.5662 0.0810 -0.3387 40134TIP3 OH276975 1.489 6.263 3.255 -0.0874 0.0666 0.1525 40134TIP3 H176976 1.425 6.333 3.265 0.4446 0.7037 -0.7853 40134TIP3 H276977 1.546 6.272 3.332 -1.3638 -0.7959 1.2339 40135TIP3 OH276978 0.205 11.568 1.733 0.0998 -0.2763 -0.0593 40135TIP3 H176979 0.157 11.651 1.731 -1.3075 -0.8852 2.8650 40135TIP3 H276980 0.156 11.510 1.675 -0.6055 0.1650 0.0779 40136TIP3 OH276981 0.675 10.190 0.742 0.4193 0.2709 -0.8421 40136TIP3 H176982 0.651 10.246 0.816 2.1573 -0.2824 0.2014 40136TIP3 H276983 0.642 10.236 0.665 -1.7885 0.6728 0.2814 40137TIP3 OH276984 3.500 4.437 3.175 0.3318 0.0234 0.3725 40137TIP3 H176985 3.409 4.430 3.203 -0.0018 -1.2657 -0.8888 40137TIP3 H276986 3.512 4.529 3.155 -1.7015 -0.1803 -2.4093 40138TIP3 OH276987 9.143 8.116 3.416 0.3238 0.0247 -0.2266 40138TIP3 H176988 9.145 8.130 3.510 -1.0647 0.3409 -0.2201 40138TIP3 H276989 9.235 8.122 3.388 0.7275 0.0931 1.0674 40139TIP3 OH276990 11.142 2.780 2.216 -0.1406 0.1281 0.3546 40139TIP3 H176991 11.163 2.748 2.304 -1.1185 -2.1401 -0.1660 40139TIP3 H276992 11.226 2.809 2.181 0.4182 0.2266 1.6931 40140TIP3 OH276993 8.744 9.017 2.798 0.1223 0.2344 -0.1910 40140TIP3 H176994 8.791 9.083 2.746 1.1013 0.8896 1.4490 40140TIP3 H276995 8.684 9.068 2.853 -0.1823 -0.3626 0.0377 40141TIP3 OH276996 4.911 2.314 12.778 0.3339 0.2791 0.1666 40141TIP3 H176997 4.952 2.258 12.713 2.3774 1.6539 0.2052 40141TIP3 H276998 4.983 2.360 12.821 -1.1878 2.6460 0.4130 40142TIP3 OH276999 10.916 4.874 0.630 0.3352 0.6561 0.8674 40142TIP3 H177000 10.832 4.831 0.640 0.1674 1.4173 3.6684 40142TIP3 H277001 10.980 4.807 0.654 0.3592 0.6901 0.8991 40143TIP3 OH277002 11.213 6.950 11.856 0.0542 0.1593 -0.9750 40143TIP3 H177003 11.124 6.916 11.849 0.3529 -0.4006 -2.4496 40143TIP3 H277004 11.269 6.879 11.825 1.0616 0.3899 0.2189 40144TIP3 OH277005 2.015 4.329 1.600 0.1392 -0.2060 0.3511 40144TIP3 H177006 2.110 4.317 1.598 0.1730 0.0658 -1.7776 40144TIP3 H277007 1.980 4.241 1.611 0.5949 -0.1355 3.1450 40145TIP3 OH277008 6.950 4.576 3.833 0.8075 -0.1563 -0.7949 40145TIP3 H177009 6.992 4.661 3.842 -1.1784 0.8365 -0.2923 40145TIP3 H277010 6.944 4.562 3.738 0.4721 0.6247 -0.8909 40146TIP3 OH277011 10.193 0.221 0.608 0.0392 0.5777 -0.1954 40146TIP3 H177012 10.150 0.233 0.523 -1.5926 -0.6559 0.4084 40146TIP3 H277013 10.146 0.148 0.648 1.0538 0.8741 1.6063 40147TIP3 OH277014 3.081 6.502 9.745 0.0974 -0.3405 -0.1536 40147TIP3 H177015 3.047 6.452 9.670 -3.0690 0.0427 0.8647 40147TIP3 H277016 3.059 6.593 9.725 1.1879 0.0410 0.3089 40148TIP3 OH277017 2.115 11.372 12.122 0.3456 0.0216 -0.6674 40148TIP3 H177018 2.135 11.410 12.036 -0.7210 -0.7201 -1.2772 40148TIP3 H277019 2.188 11.313 12.140 0.6308 0.2659 -1.0166 40149TIP3 OH277020 3.788 6.853 2.948 -0.4975 -0.4228 -0.9093 40149TIP3 H177021 3.879 6.877 2.967 -0.5223 -1.3307 0.4893 40149TIP3 H277022 3.740 6.877 3.027 -0.9787 -2.4767 -0.5222 40150TIP3 OH277023 4.950 10.399 1.663 -0.0182 -0.8302 -0.4756 40150TIP3 H177024 5.046 10.396 1.670 0.0112 -1.6082 -0.9919 40150TIP3 H277025 4.934 10.422 1.571 -0.3023 -2.5718 -0.8991 40151TIP3 OH277026 4.482 5.743 4.628 0.2795 -0.1563 -0.1765 40151TIP3 H177027 4.430 5.822 4.644 0.5175 0.1385 -0.8125 40151TIP3 H277028 4.535 5.733 4.707 1.4489 1.2719 -0.7214 40152TIP3 OH277029 8.074 7.416 3.293 0.1996 -0.0565 -0.6208 40152TIP3 H177030 8.014 7.392 3.363 0.2520 0.2269 -0.4799 40152TIP3 H277031 8.019 7.456 3.226 0.0723 -0.8007 -0.9706 40153TIP3 OH277032 3.332 6.922 2.736 0.1159 0.5960 0.2958 40153TIP3 H177033 3.397 6.853 2.742 0.0552 0.4243 -0.7720 40153TIP3 H277034 3.320 6.952 2.826 0.7657 -0.1978 0.6598 40154TIP3 OH277035 8.042 1.414 2.521 -0.0655 0.5781 -0.2384 40154TIP3 H177036 8.048 1.353 2.596 -2.0445 -0.4177 -0.8298 40154TIP3 H277037 8.079 1.365 2.448 -2.5974 -0.4163 -0.9489 40155TIP3 OH277038 7.098 11.522 1.560 -0.7195 0.3476 -0.4510 40155TIP3 H177039 7.148 11.604 1.559 0.4342 -0.3141 0.6322 40155TIP3 H277040 7.007 11.550 1.547 -0.3675 1.8149 -0.0153 40156TIP3 OH277041 9.613 9.080 3.579 -0.0553 0.1716 0.7165 40156TIP3 H177042 9.544 9.112 3.521 0.0969 -2.1194 -0.8440 40156TIP3 H277043 9.667 9.157 3.596 -0.4686 1.0829 -1.7073 40157TIP3 OH277044 1.202 7.499 3.015 0.6347 -0.4629 -0.0397 40157TIP3 H177045 1.167 7.419 3.054 -1.9305 1.3145 1.6196 40157TIP3 H277046 1.257 7.537 3.084 0.4500 0.0297 -0.1571 40158TIP3 OH277047 8.243 8.980 2.035 -0.1174 -0.6393 -0.2858 40158TIP3 H177048 8.284 8.912 2.090 1.7145 0.1054 -0.6487 40158TIP3 H277049 8.199 8.931 1.966 2.5323 -1.5399 -1.4889 40159TIP3 OH277050 1.354 7.595 3.232 -0.9863 -0.9759 -0.1327 40159TIP3 H177051 1.374 7.641 3.314 -0.3492 -1.4581 -0.0029 40159TIP3 H277052 1.317 7.511 3.261 -2.0485 -0.6052 -0.3643 40160TIP3 OH277053 4.902 9.011 0.997 -0.2741 -0.2489 0.4909 40160TIP3 H177054 4.913 8.968 0.912 -0.9338 -0.3809 0.4673 40160TIP3 H277055 4.818 9.056 0.990 0.2500 0.7825 0.6392 40161TIP3 OH277056 6.346 3.407 11.938 -0.8825 0.6485 0.2772 40161TIP3 H177057 6.370 3.495 11.909 0.1673 0.1285 -0.5414 40161TIP3 H277058 6.391 3.396 12.021 1.7005 -0.2074 -1.1044 40162TIP3 OH277059 7.497 5.550 1.904 -0.5864 -0.9479 0.0226 40162TIP3 H177060 7.516 5.644 1.894 -2.5130 -0.6635 -1.5563 40162TIP3 H277061 7.570 5.517 1.956 0.7169 1.2137 -0.2827 40163TIP3 OH277062 6.550 0.488 0.973 0.0244 -0.0798 0.0467 40163TIP3 H177063 6.578 0.488 0.882 0.1475 3.0651 -0.0395 40163TIP3 H277064 6.631 0.479 1.023 0.0688 -0.7450 -0.1350 40164TIP3 OH277065 0.497 0.099 0.807 -0.4182 0.7414 -0.6236 40164TIP3 H177066 0.439 0.037 0.850 1.0830 0.3220 0.9466 40164TIP3 H277067 0.562 0.045 0.763 1.3525 1.0907 1.3908 40165TIP3 OH277068 1.621 5.976 5.515 -0.6575 -0.1660 -0.3476 40165TIP3 H177069 1.683 6.036 5.473 1.0416 -0.9326 0.9573 40165TIP3 H277070 1.542 6.028 5.527 0.6435 1.7350 0.4272 40166TIP3 OH277071 1.735 10.047 3.232 -0.3933 -0.3900 0.1967 40166TIP3 H177072 1.714 10.030 3.324 -1.4298 -1.3669 -0.2094 40166TIP3 H277073 1.729 9.961 3.190 1.6705 -0.2604 -0.5078 40167TIP3 OH277074 9.834 6.268 3.657 0.4746 0.0280 0.1630 40167TIP3 H177075 9.760 6.309 3.701 -0.4332 -0.2071 -1.0617 40167TIP3 H277076 9.857 6.194 3.713 -0.0121 0.2881 0.7209 40168TIP3 OH277077 4.978 1.259 3.279 0.8749 0.5229 0.0190 40168TIP3 H177078 5.051 1.202 3.305 0.7660 0.0153 -0.7550 40168TIP3 H277079 5.013 1.348 3.288 1.5325 0.2910 -0.1579 40169TIP3 OH277080 1.050 5.530 2.347 0.0142 -0.1620 -0.0027 40169TIP3 H177081 1.083 5.615 2.376 0.7877 -0.9515 1.5164 40169TIP3 H277082 1.099 5.511 2.267 0.0656 0.6697 -0.1744 40170TIP3 OH277083 3.962 4.952 2.502 0.1261 0.4322 0.4198 40170TIP3 H177084 3.926 4.868 2.475 -1.4003 0.3383 2.4815 40170TIP3 H277085 4.040 4.930 2.553 -0.4096 0.2222 1.1643 40171TIP3 OH277086 11.249 11.148 3.387 -0.4019 0.0311 0.1734 40171TIP3 H177087 11.181 11.190 3.439 -0.1984 -1.4231 1.7001 40171TIP3 H277088 11.202 11.108 3.313 -0.8331 1.2419 -0.2256 40172TIP3 OH277089 10.551 9.082 2.621 0.0323 0.0187 -0.0375 40172TIP3 H177090 10.498 9.153 2.585 0.6503 0.8613 0.6725 40172TIP3 H277091 10.633 9.124 2.647 1.0623 -1.2580 -1.0988 40173TIP3 OH277092 4.923 2.572 2.793 -0.3966 0.0254 0.3240 40173TIP3 H177093 5.018 2.575 2.786 -0.1061 -1.3565 2.7747 40173TIP3 H277094 4.894 2.538 2.708 1.3060 0.0083 -0.2829 40174TIP3 OH277095 1.342 9.484 4.998 -0.0671 0.2307 0.9615 40174TIP3 H177096 1.290 9.564 5.005 1.4042 1.2419 0.6630 40174TIP3 H277097 1.305 9.426 5.065 -1.4606 0.9598 0.8632 40175TIP3 OH277098 1.554 8.451 12.183 -0.4592 1.1313 0.0805 40175TIP3 H177099 1.630 8.404 12.149 -1.8378 -0.3645 -1.1008 40175TIP3 H277100 1.529 8.512 12.114 -1.3827 0.3343 -0.3111 40176TIP3 OH277101 1.539 3.864 4.683 0.1369 0.4853 -0.6536 40176TIP3 H177102 1.473 3.833 4.745 0.3145 1.4523 0.0334 40176TIP3 H277103 1.616 3.810 4.700 -0.0789 0.1890 -0.6097 40177TIP3 OH277104 4.314 5.945 3.763 -0.7532 0.1469 0.3885 40177TIP3 H177105 4.339 5.944 3.670 -0.5330 0.8770 0.4329 40177TIP3 H277106 4.287 6.035 3.779 -1.6415 -0.1867 0.8192 40178TIP3 OH277107 3.149 1.251 2.545 0.1920 0.4953 0.7166 40178TIP3 H177108 3.146 1.344 2.524 0.5129 0.7646 1.8084 40178TIP3 H277109 3.126 1.246 2.638 -0.1515 -0.5474 0.5904 40179TIP3 OH277110 6.294 8.036 1.970 -0.1846 -0.1379 0.5769 40179TIP3 H177111 6.204 8.064 1.987 0.3493 1.5889 0.7511 40179TIP3 H277112 6.348 8.098 2.019 1.2146 0.8714 -2.0577 40180TIP3 OH277113 7.705 2.975 11.949 -0.3172 -0.0798 -0.4896 40180TIP3 H177114 7.636 2.963 12.014 -1.4178 1.6658 -1.2332 40180TIP3 H277115 7.771 2.909 11.970 0.1472 1.3848 3.3689 40181TIP3 OH277116 1.225 9.662 2.133 -0.1037 0.0559 -0.1253 40181TIP3 H177117 1.236 9.752 2.161 1.4236 -0.2514 0.3459 40181TIP3 H277118 1.287 9.651 2.060 1.3159 -1.1496 1.1802 40182TIP3 OH277119 5.109 7.623 0.174 0.1859 0.7382 -0.3456 40182TIP3 H177120 5.175 7.693 0.174 -1.2031 2.1040 0.3306 40182TIP3 H277121 5.126 7.574 0.254 -0.7078 2.2173 0.8119 40183TIP3 OH277122 0.647 1.455 3.612 -0.7425 -0.4920 -0.2397 40183TIP3 H177123 0.557 1.478 3.588 -1.8285 -1.8817 2.1654 40183TIP3 H277124 0.663 1.503 3.693 1.6260 1.5568 -1.7645 40184TIP3 OH277125 9.171 7.103 0.239 -0.1316 0.4339 -0.6760 40184TIP3 H177126 9.189 7.023 0.190 0.6382 1.5453 -2.2957 40184TIP3 H277127 9.078 7.121 0.221 0.0197 0.5682 -1.3441 40185TIP3 OH277128 10.198 11.359 3.945 -0.2742 0.2598 0.0764 40185TIP3 H177129 10.195 11.425 3.876 -0.0406 0.1768 -0.0141 40185TIP3 H277130 10.125 11.300 3.925 0.6598 -0.5920 -0.9491 40186TIP3 OH277131 0.999 3.251 5.234 0.0006 0.3444 0.1466 40186TIP3 H177132 0.912 3.256 5.194 -0.0697 0.3046 0.2940 40186TIP3 H277133 1.024 3.342 5.246 1.1522 0.4365 -2.4127 40187TIP3 OH277134 6.092 2.893 12.211 -0.0455 0.0442 -0.3164 40187TIP3 H177135 6.000 2.892 12.184 -0.1595 0.0245 0.0650 40187TIP3 H277136 6.121 2.982 12.192 -0.2474 0.1579 -0.1074 40188TIP3 OH277137 1.796 4.694 5.050 -0.4387 -0.5621 -0.1915 40188TIP3 H177138 1.860 4.635 5.091 -1.3942 -0.3599 1.6652 40188TIP3 H277139 1.848 4.746 4.989 0.5647 -2.7853 -1.3714 40189TIP3 OH277140 0.905 2.668 4.186 -0.3569 -0.2401 0.2895 40189TIP3 H177141 0.902 2.676 4.091 2.8052 0.1507 0.0934 40189TIP3 H277142 0.903 2.758 4.218 0.1539 -0.2828 0.4572 40190TIP3 OH277143 8.275 6.449 5.393 -0.2544 -0.3117 0.7706 40190TIP3 H177144 8.316 6.365 5.374 -0.4714 -0.3975 0.6711 40190TIP3 H277145 8.323 6.512 5.338 -0.3335 -0.4297 0.5636 40191TIP3 OH277146 6.107 6.246 4.030 0.0576 -0.2595 0.1616 40191TIP3 H177147 6.075 6.249 4.120 0.0898 0.6706 0.1429 40191TIP3 H277148 6.200 6.226 4.038 -0.3529 -2.3981 0.2364 40192TIP3 OH277149 2.253 8.858 0.225 0.2133 -0.1226 0.5219 40192TIP3 H177150 2.323 8.921 0.210 0.8704 -0.7728 0.8095 40192TIP3 H277151 2.287 8.800 0.294 0.1431 -1.5585 -0.5999 40193TIP3 OH277152 1.092 2.488 4.295 0.1402 -0.1706 -0.3426 40193TIP3 H177153 1.020 2.520 4.240 1.7408 -1.4241 -3.3821 40193TIP3 H277154 1.158 2.557 4.291 0.5627 -0.5861 -0.6361 40194TIP3 OH277155 2.541 8.181 4.355 -0.1791 -0.2008 0.4233 40194TIP3 H177156 2.472 8.209 4.416 1.4712 -0.0737 2.3328 40194TIP3 H277157 2.592 8.261 4.339 0.8384 -0.7568 0.8472 40195TIP3 OH277158 8.978 5.784 11.535 -0.0523 -0.4719 0.1093 40195TIP3 H177159 9.014 5.700 11.563 -0.1113 -0.6881 -0.4572 40195TIP3 H277160 8.906 5.801 11.595 -0.7096 -1.3352 -0.4335 40196TIP3 OH277161 1.441 8.061 2.344 -0.2338 0.0884 0.5465 40196TIP3 H177162 1.467 8.072 2.435 1.3271 1.2525 0.0096 40196TIP3 H277163 1.508 8.109 2.294 -1.6523 0.4090 -1.1415 40197TIP3 OH277164 1.410 5.053 1.979 0.0201 -0.4165 -0.2733 40197TIP3 H177165 1.488 5.084 2.024 -1.3067 1.8241 0.6571 40197TIP3 H277166 1.416 5.089 1.891 -1.5292 2.8219 0.8113 40198TIP3 OH277167 2.355 7.103 10.325 -0.1189 -0.0140 -0.0806 40198TIP3 H177168 2.269 7.067 10.351 -0.4396 0.6435 -0.2190 40198TIP3 H277169 2.372 7.172 10.389 -0.0357 0.3495 -0.4979 40199TIP3 OH277170 10.746 3.072 3.453 0.0420 -0.6990 -0.4189 40199TIP3 H177171 10.672 3.088 3.511 -0.2902 -1.7598 -0.5187 40199TIP3 H277172 10.823 3.095 3.504 -0.2903 -0.8675 0.1627 40200TIP3 OH277173 9.797 5.688 3.656 0.1359 0.4778 0.0617 40200TIP3 H177174 9.769 5.647 3.574 0.4047 2.1810 -0.9341 40200TIP3 H277175 9.716 5.702 3.705 -0.1120 0.1116 -0.2372 40201TIP3 OH277176 8.396 3.554 4.445 0.1901 0.4691 0.0892 40201TIP3 H177177 8.464 3.595 4.392 -0.7609 0.8766 -0.8676 40201TIP3 H277178 8.403 3.460 4.425 0.2846 0.5419 -0.2304 40202TIP3 OH277179 3.396 5.896 3.083 0.0064 -0.5689 0.1661 40202TIP3 H177180 3.367 5.967 3.026 -1.0405 -2.5028 -1.8939 40202TIP3 H277181 3.428 5.940 3.162 -1.4142 2.1145 -0.6091 40203TIP3 OH277182 0.095 10.494 5.130 -0.8017 0.9166 0.4428 40203TIP3 H177183 0.145 10.490 5.211 -0.8869 -0.0177 0.4595 40203TIP3 H277184 0.085 10.588 5.113 -0.7446 1.1317 1.4865 40204TIP3 OH277185 2.498 9.533 1.104 0.3286 -0.4660 0.3738 40204TIP3 H177186 2.425 9.577 1.147 0.1356 -0.0276 -0.3832 40204TIP3 H277187 2.456 9.469 1.046 0.5280 -0.1056 -0.1794 40205TIP3 OH277188 2.814 5.823 2.497 -0.5883 -0.5484 -0.2039 40205TIP3 H177189 2.844 5.913 2.497 1.1768 -1.1077 -0.2275 40205TIP3 H277190 2.776 5.811 2.409 0.6726 -0.2851 -0.8080 40206TIP3 OH277191 7.112 8.028 3.857 -0.1122 -0.3868 -0.0075 40206TIP3 H177192 7.206 8.041 3.850 -0.1009 -0.5819 -0.2584 40206TIP3 H277193 7.075 8.116 3.858 0.0017 -0.3083 -1.0603 40207TIP3 OH277194 8.069 6.760 1.928 0.4425 -0.1165 0.3003 40207TIP3 H177195 8.100 6.847 1.954 0.0815 0.0335 0.2375 40207TIP3 H277196 8.143 6.721 1.882 0.2500 0.5989 -0.6688 40208TIP3 OH277197 2.580 10.181 1.266 0.5870 0.1362 0.0019 40208TIP3 H177198 2.529 10.176 1.185 0.5471 -0.7504 0.0657 40208TIP3 H277199 2.534 10.122 1.326 1.3151 -0.1614 0.2734 40209TIP3 OH277200 2.544 2.993 3.653 -0.0155 -0.3589 -0.9152 40209TIP3 H177201 2.604 2.922 3.629 0.4450 0.1378 -1.2572 40209TIP3 H277202 2.599 3.054 3.702 -0.1662 0.2542 -1.5036 40210TIP3 OH277203 10.609 2.652 12.233 -0.1837 0.4141 0.0614 40210TIP3 H177204 10.626 2.563 12.202 -1.1649 0.0097 0.6101 40210TIP3 H277205 10.516 2.651 12.255 -0.1647 1.5407 0.2203 40211TIP3 OH277206 11.058 7.249 3.511 0.5698 -0.0113 -0.2416 40211TIP3 H177207 11.126 7.258 3.444 -0.6048 -2.1555 -1.8771 40211TIP3 H277208 11.071 7.324 3.569 4.0410 -0.1020 -0.6848 40212TIP3 OH277209 1.377 8.777 0.316 -0.8637 -0.3529 0.4810 40212TIP3 H177210 1.329 8.789 0.234 0.3462 0.2566 -0.1585 40212TIP3 H277211 1.369 8.861 0.361 -0.2062 -0.1743 0.2658 40213TIP3 OH277212 3.573 10.083 4.660 -0.8314 0.3396 0.3949 40213TIP3 H177213 3.602 10.130 4.738 -0.6110 1.1616 -0.1712 40213TIP3 H277214 3.569 9.991 4.688 1.8671 0.2103 0.6484 40214TIP3 OH277215 3.395 9.950 3.902 0.2350 -0.1833 0.6726 40214TIP3 H177216 3.362 9.865 3.929 -1.0313 0.5599 1.6111 40214TIP3 H277217 3.433 9.935 3.816 0.2394 -1.7298 0.9147 40215TIP3 OH277218 7.753 1.225 12.951 0.3219 -0.2781 -0.3969 40215TIP3 H177219 7.668 1.263 12.927 -0.6552 -2.2267 -0.2879 40215TIP3 H277220 7.806 1.232 12.873 0.2364 1.3866 -0.3326 40216TIP3 OH277221 6.445 11.124 2.065 -0.4742 0.2222 0.3424 40216TIP3 H177222 6.392 11.118 2.145 0.2518 1.7734 0.9876 40216TIP3 H277223 6.520 11.178 2.090 0.0486 0.2934 -1.2649 40217TIP3 OH277224 4.395 8.665 3.090 0.0102 0.2762 0.6943 40217TIP3 H177225 4.431 8.592 3.040 1.6026 1.1635 0.4859 40217TIP3 H277226 4.345 8.717 3.026 -0.1306 0.0143 0.5918 40218TIP3 OH277227 6.332 3.794 4.113 -0.3692 -0.1490 -0.4310 40218TIP3 H177228 6.423 3.764 4.102 0.3497 1.2320 1.1848 40218TIP3 H277229 6.290 3.774 4.030 1.0365 -2.0943 -0.7438 40219TIP3 OH277230 8.901 1.849 12.385 0.0777 -0.4608 0.2414 40219TIP3 H177231 8.993 1.846 12.413 0.1107 1.3636 0.4575 40219TIP3 H277232 8.859 1.778 12.434 1.0178 -0.1723 1.5258 40220TIP3 OH277233 7.057 6.664 3.293 -0.6673 0.5492 -0.1194 40220TIP3 H177234 7.033 6.757 3.297 1.0204 1.0052 0.0801 40220TIP3 H277235 7.131 6.661 3.232 -2.0945 -1.0054 -1.8825 40221TIP3 OH277236 9.992 10.004 4.137 -0.3590 -0.5403 -0.1772 40221TIP3 H177237 10.023 9.935 4.078 1.5917 0.0870 0.0281 40221TIP3 H277238 10.045 9.994 4.216 0.3350 1.4279 -0.3125 40222TIP3 OH277239 4.417 7.953 11.058 0.5182 -0.1259 0.0832 40222TIP3 H177240 4.417 8.030 11.116 1.1772 0.2930 -0.4592 40222TIP3 H277241 4.345 7.899 11.091 1.1582 -0.1288 1.5759 40223TIP3 OH277242 4.910 10.501 1.051 0.1915 -0.3750 -0.3283 40223TIP3 H177243 4.821 10.536 1.054 0.4289 0.2366 -0.2397 40223TIP3 H277244 4.959 10.555 1.113 0.7350 -0.3933 -0.7385 40224TIP3 OH277245 5.973 9.517 1.223 -0.0195 0.4980 -0.3793 40224TIP3 H177246 6.014 9.550 1.144 1.0827 -1.8492 -0.8778 40224TIP3 H277247 6.046 9.497 1.281 -0.4219 -2.5441 -0.7791 40225TIP3 OH277248 1.505 6.265 4.999 0.5581 -0.5559 -0.0804 40225TIP3 H177249 1.567 6.241 5.068 1.2759 -1.3867 -0.9845 40225TIP3 H277250 1.479 6.182 4.960 -1.8634 -0.3198 0.8435 40226TIP3 OH277251 8.099 5.795 0.030 -0.1251 0.0800 -0.0202 40226TIP3 H177252 8.093 5.700 0.029 0.2200 0.0547 0.3071 40226TIP3 H277253 8.023 5.824 -0.020 0.4632 -0.3999 -1.2480 40227TIP3 OH277254 9.411 4.071 3.330 0.3844 -0.2130 -0.5090 40227TIP3 H177255 9.450 4.153 3.359 -0.1380 -0.0209 -0.3333 40227TIP3 H277256 9.327 4.066 3.376 -0.4700 0.1007 -1.9411 40228TIP3 OH277257 3.771 7.809 0.464 -0.0368 0.4331 -0.2050 40228TIP3 H177258 3.783 7.840 0.554 1.4308 1.2466 -0.6360 40228TIP3 H277259 3.823 7.870 0.411 -1.3756 0.3523 -1.6872 40229TIP3 OH277260 10.789 3.117 10.573 0.4936 0.5610 0.7441 40229TIP3 H177261 10.864 3.144 10.625 1.4709 -0.7134 0.0351 40229TIP3 H277262 10.798 3.163 10.490 0.8049 -0.0379 0.4454 40230TIP3 OH277263 2.305 5.288 2.636 0.1626 -0.3847 0.3877 40230TIP3 H177264 2.279 5.374 2.669 1.3519 -0.0893 0.6154 40230TIP3 H277265 2.367 5.307 2.566 -0.4764 -1.0534 -0.3829 40231TIP3 OH277266 9.358 11.279 4.147 -0.2678 -0.1805 -0.2392 40231TIP3 H177267 9.393 11.245 4.065 -0.9543 -2.6440 0.3974 40231TIP3 H277268 9.265 11.291 4.131 -0.1980 0.4727 -0.1638 40232TIP3 OH277269 4.926 1.011 5.005 0.0015 -0.0279 0.4054 40232TIP3 H177270 4.927 1.090 4.952 -2.1563 0.4634 1.0396 40232TIP3 H277271 4.881 1.035 5.085 1.0891 -1.3958 1.4901 40233TIP3 OH277272 6.403 4.214 3.536 -0.0295 0.2102 0.2044 40233TIP3 H177273 6.377 4.139 3.483 2.0060 -0.2546 -0.2162 40233TIP3 H277274 6.487 4.242 3.500 -0.9678 3.1154 -0.0446 40234TIP3 OH277275 1.025 9.489 10.904 -0.1464 -0.2956 -0.2140 40234TIP3 H177276 1.038 9.568 10.957 -1.0627 -0.2216 -0.0843 40234TIP3 H277277 1.063 9.419 10.957 -1.0324 -0.2196 0.5379 40235TIP3 OH277278 2.392 6.783 2.197 -0.3515 0.0323 0.5364 40235TIP3 H177279 2.387 6.878 2.199 0.7641 0.1035 0.1611 40235TIP3 H277280 2.395 6.757 2.289 -1.5396 0.2868 0.6702 40236TIP3 OH277281 6.972 5.295 4.625 -0.1139 0.6942 -0.4243 40236TIP3 H177282 6.966 5.384 4.660 -2.3324 0.7954 -0.9313 40236TIP3 H277283 6.918 5.242 4.683 -0.3849 0.0513 -1.2468 40237TIP3 OH277284 9.194 8.207 10.485 0.5237 0.7030 0.2344 40237TIP3 H177285 9.153 8.242 10.563 0.2918 0.9919 -0.0158 40237TIP3 H277286 9.144 8.128 10.464 0.8662 0.3786 0.6325 40238TIP3 OH277287 7.046 9.728 13.085 0.1555 -0.4216 -0.2213 40238TIP3 H177288 6.952 9.716 13.093 0.2758 -0.4762 1.5751 40238TIP3 H277289 7.077 9.648 13.043 -0.3824 -1.3013 1.0026 40239TIP3 OH277290 11.038 1.769 2.067 -0.4146 0.2039 0.0035 40239TIP3 H177291 10.988 1.728 1.996 -2.5803 -1.2475 2.2026 40239TIP3 H277292 11.095 1.699 2.100 -0.2785 0.5156 0.4378 40240TIP3 OH277293 9.772 1.784 1.632 -0.1849 0.1682 0.1021 40240TIP3 H177294 9.856 1.794 1.587 0.3817 0.0769 1.1001 40240TIP3 H277295 9.727 1.867 1.618 0.9594 1.0411 1.2893 40241TIP3 OH277296 8.227 1.754 3.374 0.0597 0.2325 -0.3101 40241TIP3 H177297 8.205 1.832 3.324 -0.6496 -0.5241 -1.2083 40241TIP3 H277298 8.251 1.689 3.309 -0.1592 -0.5510 0.3676 40242TIP3 OH277299 10.030 7.187 4.557 0.1607 0.2193 -0.5030 40242TIP3 H177300 10.022 7.281 4.544 1.3211 0.4549 0.3655 40242TIP3 H277301 9.988 7.149 4.480 -0.1899 1.4431 -0.9381 40243TIP3 OH277302 4.439 3.699 10.842 0.1953 -0.2197 0.2481 40243TIP3 H177303 4.529 3.668 10.849 0.4743 0.6220 0.5048 40243TIP3 H277304 4.447 3.792 10.822 -0.6204 -0.3007 -0.5273 40244TIP3 OH277305 4.531 0.013 11.607 -0.2328 -0.1397 -0.1740 40244TIP3 H177306 4.530 0.055 11.693 -0.7378 0.0605 -0.2679 40244TIP3 H277307 4.438 0.004 11.585 -0.1022 0.3336 -0.9445 40245TIP3 OH277308 7.721 1.118 1.124 -0.0335 -0.3702 -0.2754 40245TIP3 H177309 7.785 1.064 1.170 -2.3745 -2.4474 0.8087 40245TIP3 H277310 7.707 1.072 1.041 -0.8837 -0.5679 -0.0291 40246TIP3 OH277311 5.303 5.197 13.107 -0.0363 0.2961 0.1471 40246TIP3 H177312 5.379 5.149 13.073 -0.7761 -0.1404 -0.9660 40246TIP3 H277313 5.228 5.142 13.085 -0.7573 1.1578 0.3740 40247TIP3 OH277314 9.178 4.250 3.744 0.0178 -0.0163 -0.6946 40247TIP3 H177315 9.086 4.224 3.747 0.2292 -0.7238 0.0429 40247TIP3 H277316 9.176 4.346 3.746 -0.6828 -0.0433 0.2673 40248TIP3 OH277317 8.339 5.162 12.626 0.3766 -0.1721 -0.5106 40248TIP3 H177318 8.422 5.120 12.650 0.5535 0.0497 -0.7281 40248TIP3 H277319 8.361 5.254 12.616 -0.0100 -0.0234 -0.0262 40249TIP3 OH277320 8.892 6.270 2.968 0.0695 -0.1793 0.0538 40249TIP3 H177321 8.820 6.268 3.031 0.1297 -1.0060 0.1038 40249TIP3 H277322 8.907 6.178 2.945 2.6692 -0.2941 1.8370 40250TIP3 OH277323 6.845 7.960 3.910 -0.3608 -0.1839 -0.2933 40250TIP3 H177324 6.815 8.049 3.930 -0.4501 -0.5786 1.4289 40250TIP3 H277325 6.941 7.966 3.912 -0.3322 -0.5247 1.9720 40251TIP3 OH277326 4.873 10.279 9.202 -0.1834 0.3987 -0.1603 40251TIP3 H177327 4.841 10.203 9.251 -0.4208 1.7631 1.9445 40251TIP3 H277328 4.822 10.279 9.122 -1.0204 -0.9861 0.3334 40252TIP3 OH277329 3.334 7.671 0.393 0.3069 0.3341 0.4571 40252TIP3 H177330 3.317 7.612 0.466 0.2225 -0.9640 -0.5681 40252TIP3 H277331 3.331 7.758 0.431 0.4850 -0.3183 2.0337 40253TIP3 OH277332 9.706 8.447 0.442 -0.1170 -0.1343 0.0702 40253TIP3 H177333 9.775 8.416 0.384 -0.4704 -0.1317 -0.3636 40253TIP3 H277334 9.745 8.521 0.488 1.0625 -1.7778 1.8459 40254TIP3 OH277335 10.049 9.713 4.757 -0.6067 -0.3799 -0.0366 40254TIP3 H177336 9.968 9.706 4.808 -0.2443 -0.8275 0.4910 40254TIP3 H277337 10.081 9.801 4.777 -0.5693 -0.4809 0.3634 40255TIP3 OH277338 5.764 6.308 0.410 -0.2901 -0.7983 0.1328 40255TIP3 H177339 5.731 6.218 0.411 -0.6591 -0.6660 0.0247 40255TIP3 H277340 5.712 6.352 0.343 -0.2973 -0.4386 0.3693 40256TIP3 OH277341 8.558 5.921 0.472 0.5060 0.0905 0.2312 40256TIP3 H177342 8.601 5.973 0.403 1.0004 -0.8119 -0.1609 40256TIP3 H277343 8.629 5.890 0.527 0.3952 -1.3986 -0.4071 40257TIP3 OH277344 3.345 9.923 9.439 0.1808 -0.5095 0.0655 40257TIP3 H177345 3.253 9.949 9.447 -0.4093 -2.5165 0.4799 40257TIP3 H277346 3.359 9.914 9.345 -0.0512 -0.2456 0.0029 40258TIP3 OH277347 5.263 9.333 0.776 0.2411 0.2362 0.4496 40258TIP3 H177348 5.344 9.351 0.824 -1.0244 0.2792 2.7045 40258TIP3 H277349 5.198 9.316 0.844 -1.6636 0.1848 -1.2866 40259TIP3 OH277350 8.122 7.091 3.325 -0.2631 0.3626 -0.0374 40259TIP3 H177351 8.105 7.183 3.347 -1.9842 0.1221 -0.2678 40259TIP3 H277352 8.102 7.043 3.405 1.7067 0.2461 0.4385 40260TIP3 OH277353 9.383 4.839 2.966 -0.0370 -0.4569 0.3059 40260TIP3 H177354 9.410 4.832 3.058 1.3752 -0.1495 -0.0699 40260TIP3 H277355 9.425 4.765 2.923 -1.4963 -1.1742 0.0667 40261TIP3 OH277356 10.279 6.972 12.238 0.2375 0.2788 0.3421 40261TIP3 H177357 10.312 7.046 12.289 1.5235 0.5372 -0.7902 40261TIP3 H277358 10.286 7.001 12.147 -0.4977 -0.7492 -0.0651 40262TIP3 OH277359 6.084 8.734 10.468 -0.1908 -0.1475 -1.0357 40262TIP3 H177360 6.065 8.708 10.378 -2.1169 -1.5626 -0.2976 40262TIP3 H277361 6.034 8.815 10.480 -0.4146 -0.2772 -1.0773 40263TIP3 OH277362 9.732 6.081 3.244 0.5319 -0.2705 -0.4135 40263TIP3 H177363 9.701 6.010 3.299 -0.2255 0.1273 -0.3138 40263TIP3 H277364 9.754 6.151 3.305 1.8067 -0.6004 -0.4709 40264TIP3 OH277365 2.047 10.881 13.105 0.1591 -0.1175 0.3783 40264TIP3 H177366 2.042 10.975 13.087 1.9596 0.1833 1.1863 40264TIP3 H277367 2.089 10.844 13.027 -0.5901 -0.2650 0.0418 40265TIP3 OH277368 4.822 7.360 11.201 0.2828 0.1942 -0.0848 40265TIP3 H177369 4.850 7.448 11.225 0.6696 -0.0118 0.2268 40265TIP3 H277370 4.901 7.318 11.166 0.0349 0.0610 -0.4917 40266TIP3 OH277371 6.310 2.886 3.481 0.3473 -0.1954 0.5807 40266TIP3 H177372 6.345 2.803 3.514 -1.1903 -1.0771 0.1203 40266TIP3 H277373 6.311 2.876 3.386 -1.4835 -0.4433 0.5548 40267TIP3 OH277374 3.661 2.847 5.490 -0.1934 -0.0807 0.4646 40267TIP3 H177375 3.730 2.913 5.489 -0.2108 0.0276 -2.2445 40267TIP3 H277376 3.707 2.764 5.503 0.2503 0.1629 0.4757 40268TIP3 OH277377 6.984 4.035 2.679 0.3392 -0.5304 0.4346 40268TIP3 H177378 7.017 3.997 2.597 -1.5565 0.2747 -0.7668 40268TIP3 H277379 6.919 3.971 2.710 0.9180 -0.7442 1.2359 40269TIP3 OH277380 6.971 6.238 1.532 0.1045 0.0154 -0.4281 40269TIP3 H177381 6.890 6.257 1.580 -0.4450 -0.7902 -1.0080 40269TIP3 H277382 6.942 6.221 1.443 1.1462 1.9211 -1.1824 40270TIP3 OH277383 5.350 7.712 13.236 -0.0887 0.0913 0.6769 40270TIP3 H177384 5.414 7.734 13.303 -0.6571 1.1949 0.8820 40270TIP3 H277385 5.400 7.665 13.169 1.3074 2.2562 0.0869 40271TIP3 OH277386 4.981 3.370 2.793 -0.7638 -0.2765 -0.0697 40271TIP3 H177387 4.893 3.393 2.763 -0.8719 0.1793 0.5868 40271TIP3 H277388 5.038 3.431 2.747 -0.6241 -1.5205 -1.6376 40272TIP3 OH277389 3.990 6.380 3.856 -0.3348 0.1337 -0.2625 40272TIP3 H177390 3.942 6.455 3.890 1.4577 0.3408 1.9709 40272TIP3 H277391 3.999 6.398 3.762 -1.0350 2.0648 -0.0019 40273TIP3 OH277392 0.804 2.482 0.266 0.1879 0.3543 0.4745 40273TIP3 H177393 0.774 2.443 0.183 2.0107 2.5511 -1.3537 40273TIP3 H277394 0.725 2.521 0.304 -0.6268 -0.4029 -0.3741 40274TIP3 OH277395 9.624 0.129 13.163 -0.4178 0.0556 -0.0766 40274TIP3 H177396 9.634 0.044 13.119 1.8266 -0.0997 0.5751 40274TIP3 H277397 9.704 0.176 13.141 -1.6344 2.0574 -0.4353 40275TIP3 OH277398 11.121 4.537 10.443 0.1311 0.8136 -0.0740 40275TIP3 H177399 11.181 4.466 10.466 -0.6234 0.3556 0.5254 40275TIP3 H277400 11.099 4.578 10.527 0.8170 1.9812 -0.4484 40276TIP3 OH277401 11.033 3.336 2.521 0.0540 0.5193 0.2593 40276TIP3 H177402 10.964 3.279 2.486 2.2294 -0.5131 -2.8863 40276TIP3 H277403 11.075 3.284 2.589 -0.5213 0.0076 0.2334 40277TIP3 OH277404 3.413 8.152 2.857 -0.5384 -0.0107 -0.1511 40277TIP3 H177405 3.388 8.173 2.947 -3.2536 -0.8553 -0.6198 40277TIP3 H277406 3.346 8.091 2.827 0.6128 -0.2035 -2.5887 40278TIP3 OH277407 8.117 8.259 3.873 -0.1762 0.0103 -0.4239 40278TIP3 H177408 8.135 8.323 3.942 -0.8991 -1.6339 1.3860 40278TIP3 H277409 8.082 8.311 3.801 -0.9366 1.6440 1.0488 40279TIP3 OH277410 2.099 7.847 3.607 -0.1328 -0.2609 -0.4030 40279TIP3 H177411 2.071 7.874 3.695 0.1232 -0.6076 -0.2126 40279TIP3 H277412 2.191 7.872 3.603 -0.3416 0.4443 -0.8528 40280TIP3 OH277413 0.956 7.172 8.961 0.9251 -0.0911 -0.2513 40280TIP3 H177414 1.023 7.197 8.898 -0.8652 1.7844 -1.5874 40280TIP3 H277415 0.945 7.249 9.017 0.4792 -0.6764 0.4943 40281TIP3 OH277416 2.598 1.891 2.562 0.4701 -0.1551 -0.3272 40281TIP3 H177417 2.570 1.913 2.651 1.2828 -0.2221 -0.0373 40281TIP3 H277418 2.578 1.968 2.510 -2.3418 -1.0190 -0.6555 40282TIP3 OH277419 2.256 3.013 11.855 0.6134 -0.1574 -0.2204 40282TIP3 H177420 2.276 2.995 11.763 -0.0734 1.0051 -0.6117 40282TIP3 H277421 2.217 2.931 11.886 1.2589 -0.7146 -0.8239 40283TIP3 OH277422 6.991 6.724 0.933 0.1566 -0.1495 0.4234 40283TIP3 H177423 6.951 6.673 0.862 -1.1069 0.5199 0.6172 40283TIP3 H277424 7.018 6.659 0.998 3.4551 -1.0237 -1.5738 40284TIP3 OH277425 6.673 2.036 3.097 0.0352 -0.2093 0.9003 40284TIP3 H177426 6.589 2.077 3.080 0.1964 -1.2523 -3.9153 40284TIP3 H277427 6.653 1.944 3.114 0.1458 -0.3835 0.1248 40285TIP3 OH277428 6.507 7.086 3.089 -0.1923 -0.1699 -0.0187 40285TIP3 H177429 6.470 7.073 3.002 -1.1165 0.3422 0.2854 40285TIP3 H277430 6.433 7.075 3.149 0.5938 -1.3847 0.7817 40286TIP3 OH277431 2.981 6.420 4.756 -0.2577 0.5656 0.1169 40286TIP3 H177432 2.972 6.424 4.851 -1.1953 -0.6540 0.0992 40286TIP3 H277433 3.025 6.502 4.732 2.3813 -0.2253 1.8638 40287TIP3 OH277434 1.499 4.880 3.101 -0.4887 0.3670 -0.0683 40287TIP3 H177435 1.567 4.839 3.153 0.9842 0.8546 -1.5068 40287TIP3 H277436 1.520 4.974 3.103 -1.4293 0.5936 -0.1016 40288TIP3 OH277437 5.481 6.137 1.833 0.0287 -0.3711 -0.1511 40288TIP3 H177438 5.429 6.070 1.878 -0.1701 -2.2857 -2.9438 40288TIP3 H277439 5.563 6.141 1.882 -0.9651 -0.7176 1.6143 40289TIP3 OH277440 1.415 6.190 2.168 1.0275 -0.2016 -0.1342 40289TIP3 H177441 1.491 6.241 2.192 1.8633 -1.6824 0.5501 40289TIP3 H277442 1.385 6.151 2.251 1.1580 -1.7409 -0.7677 40290TIP3 OH277443 1.086 9.177 0.818 0.0668 -0.3959 -0.2193 40290TIP3 H177444 1.042 9.093 0.828 0.7948 -0.6110 1.6476 40290TIP3 H277445 1.015 9.241 0.822 -0.4949 -0.8987 -1.6709 40291TIP3 OH277446 2.626 1.982 4.708 0.4780 0.0849 -0.2623 40291TIP3 H177447 2.535 2.009 4.718 -0.0912 -0.8105 -2.3460 40291TIP3 H277448 2.628 1.892 4.739 -0.1074 -0.9155 -2.8534 40292TIP3 OH277449 10.274 8.500 2.495 0.0093 0.4596 -0.2008 40292TIP3 H177450 10.201 8.442 2.519 0.6830 -0.7358 -0.9554 40292TIP3 H277451 10.252 8.531 2.407 0.0991 0.6298 -0.1640 40293TIP3 OH277452 3.494 6.428 0.382 0.1010 0.2814 0.2118 40293TIP3 H177453 3.524 6.342 0.351 -1.1924 -0.0743 -0.1003 40293TIP3 H277454 3.405 6.436 0.349 0.1970 1.7549 0.2451 40294TIP3 OH277455 4.966 7.688 1.595 0.2522 0.0314 0.1647 40294TIP3 H177456 4.950 7.595 1.582 -0.9744 0.3227 -0.6285 40294TIP3 H277457 5.009 7.694 1.680 -2.5876 -0.9958 1.8033 40295TIP3 OH277458 6.050 9.909 0.222 -0.3040 -0.7488 0.3897 40295TIP3 H177459 6.098 9.946 0.148 0.1734 -0.5210 0.8037 40295TIP3 H277460 5.962 9.943 0.212 -0.0931 -0.2268 0.2585 40296TIP3 OH277461 7.860 10.695 3.583 -0.0450 -0.3578 -0.0249 40296TIP3 H177462 7.788 10.754 3.606 1.4542 1.3885 0.4068 40296TIP3 H277463 7.862 10.696 3.488 1.0965 1.8114 -0.0296 40297TIP3 OH277464 6.332 6.736 12.673 0.5662 0.0865 0.0962 40297TIP3 H177465 6.350 6.737 12.767 -0.0582 2.3644 0.2740 40297TIP3 H277466 6.383 6.809 12.638 -0.7491 0.5445 -0.9670 40298TIP3 OH277467 7.364 7.243 3.256 -0.3907 0.0072 -0.5291 40298TIP3 H177468 7.442 7.191 3.278 -0.6494 -1.4042 -2.6023 40298TIP3 H277469 7.358 7.236 3.161 -2.6806 0.6442 -0.4747 40299TIP3 OH277470 11.505 2.107 12.017 -0.0403 -0.5740 -0.3622 40299TIP3 H177471 11.590 2.121 12.059 -0.9669 0.1584 1.3273 40299TIP3 H277472 11.512 2.019 11.980 1.1624 -0.8595 0.4712 40300TIP3 OH277473 9.546 6.740 10.692 -0.3196 0.2222 0.0979 40300TIP3 H177474 9.498 6.742 10.609 -0.7928 0.0345 0.3637 40300TIP3 H277475 9.519 6.657 10.733 -0.0771 0.3061 0.4315 40301TIP3 OH277476 3.445 7.056 4.022 -0.1733 -0.5385 0.3869 40301TIP3 H177477 3.535 7.027 4.006 -0.8229 -1.6979 -1.5026 40301TIP3 H277478 3.398 7.032 3.942 -2.2058 -0.0814 1.3916 40302TIP3 OH277479 7.822 9.901 4.432 0.6360 0.7741 0.2507 40302TIP3 H177480 7.903 9.850 4.426 -0.2415 -0.4979 -3.2425 40302TIP3 H277481 7.753 9.835 4.444 -0.1621 1.5650 0.0969 40303TIP3 OH277482 8.098 11.413 12.418 0.1558 -0.8864 -0.9063 40303TIP3 H177483 8.042 11.473 12.468 1.3355 -2.8708 3.2185 40303TIP3 H277484 8.038 11.349 12.381 -0.7865 0.8242 -2.5301 40304TIP3 OH277485 3.911 6.324 13.363 0.3710 0.0533 -0.2355 40304TIP3 H177486 3.908 6.413 13.326 -0.0184 -0.1954 -0.8182 40304TIP3 H277487 3.822 6.291 13.351 0.7142 -0.7073 -0.7445 40305TIP3 OH277488 8.664 10.937 3.222 0.3721 -0.3277 0.2702 40305TIP3 H177489 8.588 10.885 3.195 -0.4449 -0.5320 2.6840 40305TIP3 H277490 8.628 11.025 3.235 1.4402 0.5936 -2.3304 40306TIP3 OH277491 5.726 10.561 3.950 0.2851 0.4685 -0.2614 40306TIP3 H177492 5.776 10.572 4.031 -1.2408 0.9781 0.6559 40306TIP3 H277493 5.744 10.471 3.923 1.6855 0.6412 0.0194 40307TIP3 OH277494 9.460 10.833 2.848 -0.5122 0.7974 -0.1584 40307TIP3 H177495 9.440 10.854 2.939 -0.7878 0.2446 -0.0916 40307TIP3 H277496 9.448 10.915 2.801 1.0379 1.4629 0.5230 40308TIP3 OH277497 5.683 5.056 2.820 -0.2663 0.4984 -0.5086 40308TIP3 H177498 5.686 5.150 2.805 -1.0275 0.5006 -0.6478 40308TIP3 H277499 5.771 5.034 2.853 -0.2172 1.3114 -0.0987 40309TIP3 OH277500 1.868 1.237 0.302 0.5223 -0.1608 0.2952 40309TIP3 H177501 1.922 1.222 0.380 0.3760 -1.6965 0.1437 40309TIP3 H277502 1.888 1.163 0.245 -0.3657 0.2383 -0.5594 40310TIP3 OH277503 0.284 0.481 1.501 -0.0601 -0.0674 -0.6230 40310TIP3 H177504 0.324 0.396 1.518 0.7933 0.1476 -1.4815 40310TIP3 H277505 0.294 0.529 1.583 -0.5913 -0.7970 -0.1119 40311TIP3 OH277506 10.453 10.529 1.738 -0.3813 0.3597 -0.3388 40311TIP3 H177507 10.372 10.557 1.780 0.5052 0.5789 1.3062 40311TIP3 H277508 10.427 10.456 1.682 -1.8217 0.9074 -0.4254 40312TIP3 OH277509 5.819 10.199 2.553 -0.2777 0.1127 -0.5220 40312TIP3 H177510 5.836 10.135 2.484 1.5620 0.5822 -0.5605 40312TIP3 H277511 5.862 10.163 2.631 -2.7055 -0.6299 0.5722 40313TIP3 OH277512 10.006 3.295 2.140 0.7368 0.0070 -0.2720 40313TIP3 H177513 10.004 3.318 2.233 -2.3632 -1.3702 0.1356 40313TIP3 H277514 10.071 3.225 2.134 0.9899 0.1187 0.8520 40314TIP3 OH277515 0.266 2.133 3.571 -0.3469 0.5553 0.4927 40314TIP3 H177516 0.301 2.082 3.498 -0.0948 -0.4388 1.2776 40314TIP3 H277517 0.174 2.147 3.549 -0.4959 -0.5101 0.3946 40315TIP3 OH277518 8.973 5.419 10.858 -0.3096 -0.4499 -0.3245 40315TIP3 H177519 9.035 5.371 10.803 0.4316 0.7213 -0.5212 40315TIP3 H277520 8.917 5.350 10.895 -0.2277 -1.3424 -1.7800 40316TIP3 OH277521 6.263 2.803 4.480 0.0303 -0.1501 0.1782 40316TIP3 H177522 6.241 2.730 4.538 0.8874 -1.3758 -0.9713 40316TIP3 H277523 6.301 2.761 4.403 0.4527 1.5251 -0.5617 40317TIP3 OH277524 10.807 4.585 11.994 0.2556 -0.1433 -0.7116 40317TIP3 H177525 10.769 4.651 11.936 -0.5821 0.1711 0.1698 40317TIP3 H277526 10.828 4.633 12.074 0.0917 -0.8426 -0.2427 40318TIP3 OH277527 0.259 5.445 2.845 -0.1014 0.4097 0.0885 40318TIP3 H177528 0.208 5.403 2.914 -0.0745 0.4201 0.1145 40318TIP3 H277529 0.350 5.435 2.873 -0.0409 -0.3044 -0.3433 40319TIP3 OH277530 7.832 6.519 2.698 0.1756 0.2143 -0.5081 40319TIP3 H177531 7.834 6.546 2.606 0.3726 -0.2904 -0.6605 40319TIP3 H277532 7.854 6.597 2.747 -1.2908 0.8467 -0.8067 40320TIP3 OH277533 8.276 7.754 3.981 0.0158 -0.4248 -0.0785 40320TIP3 H177534 8.347 7.778 4.041 0.3358 0.5979 -0.8274 40320TIP3 H277535 8.250 7.837 3.941 -1.7817 -0.7576 0.3568 40321TIP3 OH277536 7.720 7.747 12.038 -0.0353 0.2798 -0.0827 40321TIP3 H177537 7.668 7.799 11.977 0.1558 -0.4540 -0.8849 40321TIP3 H277538 7.678 7.761 12.123 -0.6998 0.7883 -0.4835 40322TIP3 OH277539 6.847 5.487 3.680 -0.2499 0.0390 -0.0292 40322TIP3 H177540 6.918 5.443 3.727 -0.9358 0.1884 1.1632 40322TIP3 H277541 6.848 5.445 3.593 0.0436 -1.3352 0.5985 40323TIP3 OH277542 8.536 4.413 13.041 -0.8987 0.1357 0.6172 40323TIP3 H177543 8.497 4.499 13.030 -2.7733 -0.7444 0.0704 40323TIP3 H277544 8.591 4.422 13.119 1.3349 2.5997 -1.0676 40324TIP3 OH277545 5.191 8.904 13.480 -0.0443 0.3273 -0.0893 40324TIP3 H177546 5.133 8.891 13.555 -0.9532 1.1363 -0.6421 40324TIP3 H277547 5.267 8.949 13.517 -0.4441 0.6357 0.3611 40325TIP3 OH277548 7.387 7.953 1.106 0.1725 0.4530 0.2493 40325TIP3 H177549 7.456 7.889 1.121 -0.7123 -0.3047 1.2750 40325TIP3 H277550 7.308 7.901 1.090 -0.6388 1.2527 1.4488 40326TIP3 OH277551 2.113 3.631 2.762 0.4258 0.2961 0.3328 40326TIP3 H177552 2.032 3.591 2.729 0.1989 1.9076 -1.2493 40326TIP3 H277553 2.183 3.587 2.713 0.3517 0.2167 0.2978 40327TIP3 OH277554 4.710 6.759 13.583 -0.5876 -0.2849 -0.1338 40327TIP3 H177555 4.801 6.762 13.554 -0.4060 0.9529 0.4976 40327TIP3 H277556 4.669 6.693 13.527 0.9041 -1.5653 0.2124 40328TIP3 OH277557 3.844 7.899 1.231 -0.3257 0.2500 -0.1791 40328TIP3 H177558 3.873 7.963 1.296 -0.4187 0.6269 -0.5095 40328TIP3 H277559 3.875 7.933 1.148 -2.2840 1.0237 -0.6327 40329TIP3 OH277560 0.302 9.734 3.033 0.4398 0.0381 0.3246 40329TIP3 H177561 0.248 9.739 3.111 -0.1048 1.5092 -0.1193 40329TIP3 H277562 0.318 9.640 3.021 -1.1782 -0.3621 1.0302 40330TIP3 OH277563 4.692 6.237 2.954 0.0124 -0.0779 -0.7838 40330TIP3 H177564 4.658 6.208 3.039 1.0213 2.5178 0.6465 40330TIP3 H277565 4.620 6.222 2.893 -1.6581 0.1486 1.0252 40331TIP3 OH277566 4.304 7.772 4.240 -0.7107 -0.2249 -0.3799 40331TIP3 H177567 4.250 7.782 4.161 1.1638 0.9226 -1.6342 40331TIP3 H277568 4.281 7.848 4.294 -0.3887 0.2788 -0.9241 40332TIP3 OH277569 5.179 10.529 0.689 0.0812 -0.7491 0.0515 40332TIP3 H177570 5.109 10.593 0.673 0.6987 0.2859 1.2927 40332TIP3 H277571 5.133 10.450 0.717 -0.6501 -0.4792 -0.3567 40333TIP3 OH277572 8.101 9.567 0.231 0.9709 0.5399 0.2491 40333TIP3 H177573 8.057 9.583 0.315 0.0506 -0.0739 -0.1012 40333TIP3 H277574 8.154 9.489 0.248 -2.0380 -1.9063 -0.6698 40334TIP3 OH277575 7.349 6.590 2.370 0.4632 -0.2667 0.0258 40334TIP3 H177576 7.331 6.586 2.464 0.5626 0.3707 0.0805 40334TIP3 H277577 7.307 6.512 2.333 -1.4775 0.6064 0.2808 40335TIP3 OH277578 6.648 8.730 2.631 -0.1648 0.4446 -0.0813 40335TIP3 H177579 6.644 8.807 2.688 2.3811 1.3494 -0.9299 40335TIP3 H277580 6.648 8.655 2.690 -1.9105 1.0879 0.8102 40336TIP3 OH277581 5.648 5.173 1.700 -0.3948 0.0450 0.2269 40336TIP3 H177582 5.579 5.142 1.641 -0.2093 -0.5721 0.3289 40336TIP3 H277583 5.695 5.093 1.727 1.0988 0.5412 -0.7523 40337TIP3 OH277584 5.744 5.468 2.270 -0.1009 -0.8739 0.5457 40337TIP3 H177585 5.706 5.389 2.231 -0.4321 -0.3711 -0.1623 40337TIP3 H277586 5.784 5.514 2.197 -1.8825 0.7584 0.5358 40338TIP3 OH277587 0.384 4.419 1.195 -0.2258 -0.4651 -0.5866 40338TIP3 H177588 0.351 4.337 1.233 2.1253 -1.1703 0.0715 40338TIP3 H277589 0.313 4.481 1.208 -1.2391 -1.8424 0.8745 40339TIP3 OH277590 11.571 6.073 3.968 0.0050 0.1003 -0.5235 40339TIP3 H177591 11.570 5.997 3.909 -1.1136 0.7705 -1.4091 40339TIP3 H277592 11.504 6.054 4.033 -0.7803 0.6440 -1.1694 40340TIP3 OH277593 1.707 8.228 4.733 0.5560 -0.5691 -0.0168 40340TIP3 H177594 1.698 8.321 4.711 -0.2404 -0.5072 0.5279 40340TIP3 H277595 1.625 8.206 4.776 -0.5748 -2.2892 -2.7480 40341TIP3 OH277596 7.402 7.320 1.496 -0.7737 -0.1610 -0.1984 40341TIP3 H177597 7.431 7.260 1.564 -0.8356 1.0639 0.9594 40341TIP3 H277598 7.307 7.322 1.504 -0.7178 0.7983 0.4344 40342TIP3 OH277599 10.392 2.638 3.322 0.0669 -0.2612 -0.0322 40342TIP3 H177600 10.300 2.614 3.309 0.0599 0.0269 -0.5035 40342TIP3 H277601 10.397 2.730 3.297 0.6097 -0.4325 -0.5864 40343TIP3 OH277602 2.212 9.385 1.505 0.1057 -0.0129 0.4535 40343TIP3 H177603 2.305 9.401 1.522 0.1884 -1.6980 1.8581 40343TIP3 H277604 2.205 9.382 1.409 1.3686 0.6940 0.3221 40344TIP3 OH277605 6.490 3.573 9.997 -0.1745 0.0832 -0.1138 40344TIP3 H177606 6.438 3.614 10.066 0.7723 -2.2631 2.1583 40344TIP3 H277607 6.573 3.621 9.999 -0.4032 0.4895 -0.1538 40345TIP3 OH277608 10.497 4.805 4.945 0.1511 0.6574 0.5652 40345TIP3 H177609 10.448 4.790 4.865 0.2020 -0.8078 0.7914 40345TIP3 H277610 10.576 4.851 4.917 -0.3086 1.0730 -0.0722 40346TIP3 OH277611 3.520 8.128 5.101 -0.3055 0.1736 0.3066 40346TIP3 H177612 3.483 8.208 5.065 -0.3084 0.4998 1.0348 40346TIP3 H277613 3.456 8.098 5.165 -0.5116 -0.6504 -0.2646 40347TIP3 OH277614 6.055 10.790 9.362 -0.3923 0.1558 -0.6492 40347TIP3 H177615 5.976 10.782 9.308 0.8498 -0.9688 -2.3932 40347TIP3 H277616 6.081 10.700 9.380 0.6690 0.5009 -0.3579 40348TIP3 OH277617 6.964 0.006 11.937 0.4994 0.3075 -0.8058 40348TIP3 H177618 7.055 0.019 11.910 1.5717 -2.3256 1.0904 40348TIP3 H277619 6.948 0.073 12.003 1.9731 -0.6420 0.6025 40349TIP3 OH277620 4.190 2.185 0.435 0.3794 -0.4602 -0.2112 40349TIP3 H177621 4.186 2.157 0.344 0.6793 -0.5718 -0.1918 40349TIP3 H277622 4.276 2.225 0.444 -0.7184 2.2244 -0.7204 40350TIP3 OH277623 1.914 9.018 11.852 0.0851 0.1576 0.0748 40350TIP3 H177624 1.830 9.015 11.897 -0.0951 0.1899 -0.2553 40350TIP3 H277625 1.980 9.014 11.922 -0.1799 1.4227 0.4262 40351TIP3 OH277626 3.509 0.367 4.234 0.9050 0.2339 0.3111 40351TIP3 H177627 3.438 0.306 4.213 1.4612 0.0953 -1.3727 40351TIP3 H277628 3.578 0.313 4.271 1.0811 -0.0645 -0.4231 40352TIP3 OH277629 9.161 8.125 1.875 -0.2837 -0.0785 0.5936 40352TIP3 H177630 9.224 8.196 1.865 1.6408 -1.4973 1.7167 40352TIP3 H277631 9.080 8.168 1.901 -0.0401 1.8866 -1.5656 40353TIP3 OH277632 7.919 2.682 3.525 -0.2877 -0.2028 0.1310 40353TIP3 H177633 7.972 2.605 3.503 -0.0138 -0.3311 1.2080 40353TIP3 H277634 7.931 2.694 3.619 0.4970 1.7811 -0.1825 40354TIP3 OH277635 7.448 4.184 10.793 0.1966 -0.3790 0.0079 40354TIP3 H177636 7.476 4.263 10.746 -2.0212 -0.0959 -0.9531 40354TIP3 H277637 7.369 4.210 10.839 -0.6108 -2.0483 -0.3636 40355TIP3 OH277638 7.135 1.582 4.184 -0.1631 -0.4757 0.4386 40355TIP3 H177639 7.218 1.548 4.217 0.8234 0.7361 -0.6811 40355TIP3 H277640 7.071 1.556 4.249 1.3920 0.2069 2.3360 40356TIP3 OH277641 8.590 0.801 0.796 -0.2213 0.1352 -0.0221 40356TIP3 H177642 8.503 0.788 0.759 -0.0448 0.9731 -0.7664 40356TIP3 H277643 8.582 0.880 0.849 -0.1014 -0.2284 0.5467 40357TIP3 OH277644 10.543 6.849 12.792 -0.3025 0.1543 -0.0244 40357TIP3 H177645 10.457 6.819 12.764 -0.1551 1.3619 -2.0029 40357TIP3 H277646 10.528 6.937 12.827 0.3235 1.2815 -2.3901 40358TIP3 OH277647 8.045 6.896 9.627 -0.8422 -0.4152 0.0817 40358TIP3 H177648 8.116 6.870 9.687 0.6458 -0.2625 -1.5126 40358TIP3 H277649 8.085 6.892 9.541 -2.2624 1.5011 -0.7388 40359TIP3 OH277650 11.379 5.694 3.902 0.5760 -0.1165 -0.2291 40359TIP3 H177651 11.344 5.605 3.892 -0.6623 0.4124 -0.8772 40359TIP3 H277652 11.449 5.700 3.836 2.6562 -1.4999 1.7249 40360TIP3 OH277653 10.012 8.818 12.456 0.0567 0.2083 -0.4954 40360TIP3 H177654 10.028 8.842 12.547 -0.3364 -1.2026 -0.0213 40360TIP3 H277655 10.094 8.837 12.411 0.9201 -0.8665 0.5632 40361TIP3 OH277656 3.898 11.165 4.535 -0.4891 0.0665 0.1542 40361TIP3 H177657 3.951 11.086 4.546 0.3376 0.3933 -1.1445 40361TIP3 H277658 3.902 11.209 4.619 1.3619 0.0824 0.0986 40362TIP3 OH277659 1.283 4.531 12.165 0.1065 0.1485 -0.0336 40362TIP3 H177660 1.202 4.573 12.192 1.4377 1.7426 1.7520 40362TIP3 H277661 1.321 4.497 12.246 1.5552 0.0766 -0.7102 40363TIP3 OH277662 10.481 10.455 0.309 0.3985 0.3844 -0.2101 40363TIP3 H177663 10.463 10.390 0.241 -2.3789 1.4535 -0.6643 40363TIP3 H277664 10.563 10.496 0.282 1.6019 -2.0723 -0.5340 40364TIP3 OH277665 2.069 9.059 0.795 -0.3200 0.2670 -0.7934 40364TIP3 H177666 1.983 9.090 0.822 -0.3387 0.0536 -0.6082 40364TIP3 H277667 2.109 9.134 0.750 -0.9907 0.0615 -1.7482 40365TIP3 OH277668 10.775 9.050 3.373 -0.1073 -0.5765 -0.0762 40365TIP3 H177669 10.727 8.983 3.324 -0.6275 0.0092 -0.3764 40365TIP3 H277670 10.850 9.003 3.409 1.4760 -0.5943 -3.1241 40366TIP3 OH277671 9.436 4.908 2.378 -0.2098 0.1253 0.0936 40366TIP3 H177672 9.355 4.954 2.357 0.2760 0.6322 -0.6761 40366TIP3 H277673 9.426 4.885 2.471 -0.1454 2.4551 0.7318 40367TIP3 OH277674 1.509 2.713 2.757 -0.3844 -0.0317 0.4424 40367TIP3 H177675 1.526 2.708 2.851 -0.2274 -1.5331 0.3602 40367TIP3 H277676 1.485 2.624 2.732 -1.0120 0.4664 -0.8398 40368TIP3 OH277677 4.110 2.009 1.080 -0.0082 0.5517 -0.0146 40368TIP3 H177678 4.189 2.062 1.082 -1.1985 2.4401 -0.5532 40368TIP3 H277679 4.141 1.920 1.060 2.0394 1.0111 0.8964 40369TIP3 OH277680 8.479 2.063 4.440 0.3674 -0.1570 -0.4775 40369TIP3 H177681 8.547 2.039 4.377 0.9176 0.4751 -0.1378 40369TIP3 H277682 8.469 2.158 4.429 0.6103 -0.0056 0.5281 40370TIP3 OH277683 6.329 2.826 1.625 -0.0404 0.7401 -0.1104 40370TIP3 H177684 6.419 2.858 1.635 0.4892 -0.6158 -0.2844 40370TIP3 H277685 6.307 2.843 1.534 0.3775 0.2600 -0.3021 40371TIP3 OH277686 6.401 9.556 0.156 -0.7324 0.5964 0.0638 40371TIP3 H177687 6.381 9.462 0.157 0.6204 0.2850 -0.1291 40371TIP3 H277688 6.327 9.597 0.201 -2.2093 -0.3822 -1.3433 40372TIP3 OH277689 1.152 10.844 0.530 0.1534 0.1887 0.0415 40372TIP3 H177690 1.131 10.931 0.565 0.9344 0.2170 0.4567 40372TIP3 H277691 1.243 10.830 0.553 0.9705 0.5045 -2.6614 40373TIP3 OH277692 8.867 2.659 3.827 0.2606 0.3149 0.2219 40373TIP3 H177693 8.918 2.578 3.821 -1.6637 -1.0462 1.0119 40373TIP3 H277694 8.795 2.647 3.765 -0.3035 1.2032 0.6753 40374TIP3 OH277695 8.344 9.078 0.307 -0.0533 -0.1165 0.1002 40374TIP3 H177696 8.361 9.026 0.228 1.5895 0.8893 -0.2542 40374TIP3 H277697 8.430 9.094 0.345 -0.6638 0.8848 1.1481 40375TIP3 OH277698 6.162 11.007 3.339 0.1717 0.2122 -0.0379 40375TIP3 H177699 6.102 11.077 3.312 -0.8695 -0.6663 -0.0672 40375TIP3 H277700 6.247 11.033 3.303 0.2045 2.3075 1.3625 40376TIP3 OH277701 2.694 2.777 10.241 0.3104 -0.2809 0.6078 40376TIP3 H177702 2.741 2.795 10.322 2.7711 -1.3440 -0.4696 40376TIP3 H277703 2.618 2.835 10.244 2.3432 2.5718 1.9046 40377TIP3 OH277704 4.594 5.023 3.681 0.0866 -0.1059 0.1172 40377TIP3 H177705 4.601 4.928 3.670 1.7175 -0.2218 1.6701 40377TIP3 H277706 4.685 5.052 3.694 -0.4605 1.5652 0.4072 40378TIP3 OH277707 6.358 11.515 10.007 0.2632 0.6508 0.1458 40378TIP3 H177708 6.263 11.509 10.011 0.1064 1.6885 -1.3639 40378TIP3 H277709 6.386 11.508 10.098 -1.3407 1.6549 0.7632 40379TIP3 OH277710 11.027 3.023 10.124 0.1141 -0.8363 0.3799 40379TIP3 H177711 11.016 3.083 10.197 -2.0811 -1.6904 0.8105 40379TIP3 H277712 10.939 2.992 10.104 0.3885 0.3757 -3.5657 40380TIP3 OH277713 7.401 7.340 3.908 -0.5244 0.3205 0.3650 40380TIP3 H177714 7.396 7.428 3.872 -1.2678 0.0119 -0.3027 40380TIP3 H277715 7.491 7.311 3.890 -0.3145 0.8851 0.4840 40381TIP3 OH277716 4.192 9.117 4.026 -0.4834 0.2144 -0.3324 40381TIP3 H177717 4.222 9.040 3.977 0.1232 -0.0828 0.4662 40381TIP3 H277718 4.258 9.184 4.009 0.3646 -0.2439 0.9312 40382TIP3 OH277719 6.501 8.636 0.815 -0.5841 -0.4993 0.1098 40382TIP3 H177720 6.508 8.541 0.820 -0.7123 -0.6722 -1.8866 40382TIP3 H277721 6.407 8.653 0.803 -0.9032 0.1012 2.8171 40383TIP3 OH277722 5.885 4.950 0.114 0.0995 0.1442 -0.5974 40383TIP3 H177723 5.927 4.891 0.177 1.1080 0.3399 -1.0763 40383TIP3 H277724 5.875 4.897 0.035 -0.1234 0.2538 -0.6443 40384TIP3 OH277725 0.469 10.191 4.367 0.4420 -0.4230 0.6419 40384TIP3 H177726 0.430 10.104 4.362 -0.8362 0.0592 1.6270 40384TIP3 H277727 0.480 10.217 4.275 0.8230 -1.5947 0.3373 40385TIP3 OH277728 3.280 4.921 1.769 0.5021 0.1655 0.9623 40385TIP3 H177729 3.337 4.950 1.698 0.2018 0.0509 0.6709 40385TIP3 H277730 3.323 4.952 1.849 0.2464 1.3556 0.6680 40386TIP3 OH277731 10.249 6.545 2.785 0.5777 0.7597 0.3773 40386TIP3 H177732 10.274 6.564 2.695 -0.8734 1.4387 0.1044 40386TIP3 H277733 10.211 6.458 2.781 0.5153 0.7889 0.3402 40387TIP3 OH277734 4.950 3.644 2.059 -0.2758 -0.0095 0.7602 40387TIP3 H177735 5.007 3.631 2.135 1.4071 -3.6033 -0.8377 40387TIP3 H277736 5.011 3.651 1.985 -1.8897 0.9603 -0.5299 40388TIP3 OH277737 8.052 4.034 0.600 -0.1365 -0.0802 0.4883 40388TIP3 H177738 7.967 4.028 0.557 -0.4459 1.1780 0.9006 40388TIP3 H277739 8.033 4.025 0.693 -0.1168 2.2767 0.7798 40389TIP3 OH277740 9.188 1.983 0.400 0.0817 0.0161 0.0952 40389TIP3 H177741 9.156 1.962 0.488 -0.6447 -0.2180 -0.2219 40389TIP3 H277742 9.190 2.079 0.398 0.3661 0.0197 0.4599 40390TIP3 OH277743 0.253 5.691 1.516 0.1146 -0.5438 0.8423 40390TIP3 H177744 0.200 5.614 1.498 -2.2651 1.4163 -1.3659 40390TIP3 H277745 0.321 5.689 1.449 -0.9817 0.0978 -0.3246 40391TIP3 OH277746 8.298 7.560 3.256 -0.2549 -0.2705 0.8217 40391TIP3 H177747 8.367 7.497 3.276 -0.8471 -0.4602 2.3259 40391TIP3 H277748 8.217 7.509 3.257 -0.4717 -0.0516 -0.9468 40392TIP3 OH277749 5.134 8.904 4.182 -0.3928 -0.4081 0.5453 40392TIP3 H177750 5.146 8.817 4.221 0.8123 -0.2458 0.5805 40392TIP3 H277751 5.184 8.900 4.100 -1.0227 -0.0051 0.1328 40393TIP3 OH277752 4.067 5.765 4.430 -0.3105 0.0551 0.3338 40393TIP3 H177753 4.098 5.832 4.369 -0.8851 -1.3063 -1.5644 40393TIP3 H277754 4.024 5.814 4.499 1.8059 1.7554 0.5715 40394TIP3 OH277755 6.445 5.855 3.263 0.3377 -0.2050 -0.2935 40394TIP3 H177756 6.430 5.827 3.354 1.1141 0.1981 -0.0358 40394TIP3 H277757 6.396 5.791 3.211 0.1601 -0.6468 0.3915 40395TIP3 OH277758 3.895 5.394 2.026 0.0738 -0.5735 -0.4769 40395TIP3 H177759 3.893 5.477 2.073 -0.8663 -0.4436 -0.7174 40395TIP3 H277760 3.985 5.385 1.998 0.3255 0.0655 0.0868 40396TIP3 OH277761 5.449 0.735 4.172 -0.0877 -0.3607 -0.3267 40396TIP3 H177762 5.528 0.696 4.133 1.1199 1.3069 0.3510 40396TIP3 H277763 5.478 0.820 4.205 -1.6670 -0.6004 1.8868 40397TIP3 OH277764 9.341 5.555 2.772 -0.5060 0.3959 -0.2646 40397TIP3 H177765 9.289 5.587 2.699 -1.8779 -2.1468 -0.5349 40397TIP3 H277766 9.277 5.515 2.831 0.9693 -1.9341 -0.0901 40398TIP3 OH277767 5.919 10.074 3.500 0.1737 0.0642 0.2128 40398TIP3 H177768 5.974 10.053 3.424 -0.1514 1.2275 -0.3689 40398TIP3 H277769 5.979 10.068 3.575 0.3943 -1.5376 -0.0576 40399TIP3 OH277770 7.637 7.851 3.420 0.1837 0.5852 -0.2395 40399TIP3 H177771 7.673 7.816 3.339 -0.5760 -0.2208 -0.2378 40399TIP3 H277772 7.674 7.796 3.489 -0.8736 -0.1275 -0.2225 40400TIP3 OH277773 11.107 9.046 2.966 -0.2797 0.0682 -0.4224 40400TIP3 H177774 11.116 8.999 2.884 0.6230 -1.4266 0.4917 40400TIP3 H277775 11.178 9.014 3.021 -0.6640 1.2546 0.8526 40401TIP3 OH277776 9.837 8.736 4.620 0.5687 0.3243 -0.4059 40401TIP3 H177777 9.751 8.747 4.580 0.3224 1.1319 0.3022 40401TIP3 H277778 9.831 8.654 4.669 0.0010 0.6662 0.1122 40402TIP3 OH277779 10.168 8.894 2.462 -0.2251 0.1447 0.2858 40402TIP3 H177780 10.241 8.858 2.512 0.3764 0.5825 -0.2592 40402TIP3 H277781 10.111 8.933 2.528 0.3609 0.3664 0.6721 40403TIP3 OH277782 8.228 3.544 10.961 -0.1865 -0.6747 -0.5518 40403TIP3 H177783 8.212 3.627 11.004 0.7582 0.0602 -1.5649 40403TIP3 H277784 8.224 3.479 11.032 0.6603 0.4032 0.5251 40404TIP3 OH277785 1.484 11.460 5.129 -0.1436 0.0653 0.6026 40404TIP3 H177786 1.439 11.543 5.114 0.2450 -0.1766 -2.5235 40404TIP3 H277787 1.417 11.393 5.120 0.3810 -0.1842 -2.1767 40405TIP3 OH277788 10.929 3.630 5.339 -0.1232 0.3531 -0.4429 40405TIP3 H177789 10.884 3.673 5.267 0.3615 0.1612 -0.8660 40405TIP3 H277790 11.021 3.655 5.329 0.3552 -1.5546 -1.3086 40406TIP3 OH277791 1.146 7.255 13.046 -0.3525 -0.0936 0.2451 40406TIP3 H177792 1.110 7.188 12.989 -0.5265 -0.0882 0.3477 40406TIP3 H277793 1.189 7.206 13.116 0.6749 -0.1164 -0.3734 40407TIP3 OH277794 4.614 0.967 0.885 0.1125 0.1158 0.0516 40407TIP3 H177795 4.526 0.967 0.921 -0.0513 2.3787 -0.1970 40407TIP3 H277796 4.613 1.035 0.818 1.8295 -0.3610 -0.5207 40408TIP3 OH277797 5.013 8.236 0.623 -0.1250 -0.1492 0.1144 40408TIP3 H177798 4.976 8.162 0.576 0.8158 0.1731 -1.1719 40408TIP3 H277799 5.107 8.221 0.622 0.0863 1.1048 -0.2429 40409TIP3 OH277800 8.041 5.426 5.037 0.1251 0.3630 -0.1440 40409TIP3 H177801 8.065 5.493 5.102 0.0212 0.0845 0.1822 40409TIP3 H277802 7.956 5.454 5.004 0.1181 0.4330 -0.0658 40410TIP3 OH277803 11.635 11.338 2.802 -0.2398 -0.2233 -0.1388 40410TIP3 H177804 11.565 11.285 2.841 -0.2308 -1.1837 -1.4024 40410TIP3 H277805 11.639 11.310 2.711 2.0512 -0.4665 -0.0225 40411TIP3 OH277806 4.729 4.235 4.665 0.4079 -0.2832 0.3283 40411TIP3 H177807 4.738 4.252 4.759 0.1629 0.4723 0.2250 40411TIP3 H277808 4.639 4.204 4.654 0.0220 0.8171 0.1983 40412TIP3 OH277809 4.702 4.393 13.287 0.0817 -0.6116 -0.3547 40412TIP3 H177810 4.789 4.430 13.296 0.0333 -0.6545 0.3405 40412TIP3 H277811 4.684 4.396 13.193 -0.6532 2.7999 -0.2191 40413TIP3 OH277812 7.997 8.718 2.719 0.0310 -0.7249 -0.1780 40413TIP3 H177813 8.030 8.808 2.724 -2.9484 0.5910 -1.5419 40413TIP3 H277814 7.931 8.714 2.788 -2.7966 -0.3655 -2.6792 40414TIP3 OH277815 8.995 7.435 1.361 -0.1525 -0.2675 0.3896 40414TIP3 H177816 8.921 7.399 1.410 -0.9223 2.1200 1.0760 40414TIP3 H277817 9.035 7.358 1.320 -2.1363 -1.8013 1.1485 40415TIP3 OH277818 4.898 8.195 0.898 -0.1720 -0.0663 -0.2737 40415TIP3 H177819 4.922 8.203 0.806 0.8493 1.1675 0.0764 40415TIP3 H277820 4.944 8.117 0.929 0.5642 0.2797 -0.4878 40416TIP3 OH277821 8.682 2.664 4.609 0.0900 0.2911 -0.2378 40416TIP3 H177822 8.620 2.591 4.603 -0.0394 0.4649 -1.0424 40416TIP3 H277823 8.637 2.728 4.664 -0.1431 0.1190 -0.2239 40417TIP3 OH277824 9.802 2.449 1.549 0.6025 -0.2005 -0.7645 40417TIP3 H177825 9.713 2.463 1.518 0.2284 0.4952 0.5193 40417TIP3 H277826 9.798 2.471 1.643 2.2272 0.3181 -0.7851 40418TIP3 OH277827 7.075 8.923 1.035 -0.1716 0.0975 -0.0191 40418TIP3 H177828 7.009 8.853 1.034 -0.4907 0.3953 0.1297 40418TIP3 H277829 7.042 8.989 0.974 -0.2699 0.4799 0.4405 40419TIP3 OH277830 9.420 9.821 3.788 -0.1206 -0.0370 0.4815 40419TIP3 H177831 9.349 9.772 3.745 -0.7089 -0.8007 2.2107 40419TIP3 H277832 9.499 9.798 3.739 -1.1521 1.9876 -2.4598 40420TIP3 OH277833 0.844 1.700 4.545 0.0970 -0.1148 0.0384 40420TIP3 H177834 0.796 1.761 4.601 0.4983 0.2160 0.0300 40420TIP3 H277835 0.848 1.619 4.595 1.8629 0.6470 1.2225 40421TIP3 OH277836 4.457 2.967 3.886 -0.5325 0.6915 -0.1181 40421TIP3 H177837 4.398 2.929 3.821 -0.0473 0.9906 -0.7382 40421TIP3 H277838 4.461 2.902 3.956 1.4344 -1.1283 -1.7816 40422TIP3 OH277839 8.219 8.745 13.128 -0.2241 -0.2362 0.1890 40422TIP3 H177840 8.313 8.724 13.124 0.3432 1.7830 1.3331 40422TIP3 H277841 8.198 8.778 13.040 0.1009 -0.8205 -0.1122 40423TIP3 OH277842 10.526 6.040 12.783 -0.3682 -0.1160 -0.0901 40423TIP3 H177843 10.590 6.084 12.839 -0.4145 1.7473 -1.3704 40423TIP3 H277844 10.507 5.957 12.826 1.3693 0.2026 1.3654 40424TIP3 OH277845 10.583 0.406 4.990 -0.2809 0.3387 0.2186 40424TIP3 H177846 10.618 0.320 4.968 -1.5471 0.1542 -1.3380 40424TIP3 H277847 10.493 0.404 4.955 -1.1234 1.4969 2.1635 40425TIP3 OH277848 7.029 7.128 1.321 0.0203 -0.0110 0.1360 40425TIP3 H177849 7.091 7.076 1.372 0.9448 -0.0018 -0.9311 40425TIP3 H277850 6.954 7.140 1.379 -0.1056 -2.2778 0.5349 40426TIP3 OH277851 5.296 6.563 3.895 -1.1234 -0.3572 0.2634 40426TIP3 H177852 5.321 6.649 3.861 -0.0602 -1.5556 -2.2216 40426TIP3 H277853 5.333 6.561 3.983 1.9016 0.4913 -0.8660 40427TIP3 OH277854 2.888 7.453 12.317 0.0056 0.0037 0.0268 40427TIP3 H177855 2.977 7.418 12.314 0.7937 1.9611 -1.4911 40427TIP3 H277856 2.898 7.542 12.350 -1.1513 0.8145 -1.6672 40428TIP3 OH277857 11.615 7.302 10.399 -0.1322 0.4977 -0.3151 40428TIP3 H177858 11.613 7.229 10.461 -0.0110 -0.4647 -1.4050 40428TIP3 H277859 11.609 7.380 10.454 -0.1458 -0.3197 0.8944 40429TIP3 OH277860 0.923 11.145 10.319 -0.6024 -0.0978 -0.3736 40429TIP3 H177861 0.988 11.119 10.254 -0.8476 -2.8555 0.3817 40429TIP3 H277862 0.974 11.182 10.391 0.0315 -0.9336 -0.3834 40430TIP3 OH277863 9.678 0.688 3.968 0.5756 0.1449 -0.1628 40430TIP3 H177864 9.712 0.634 4.039 0.9609 1.1449 0.4451 40430TIP3 H277865 9.735 0.668 3.893 2.2177 1.3446 0.6734 40431TIP3 OH277866 0.633 1.847 3.743 -0.4048 0.3567 -0.3477 40431TIP3 H177867 0.577 1.894 3.680 -0.5403 0.7676 0.0726 40431TIP3 H277868 0.722 1.860 3.710 -0.3181 1.9409 0.3904 40432TIP3 OH277869 0.330 0.473 0.906 -0.0087 -0.8010 -1.0135 40432TIP3 H177870 0.414 0.440 0.874 0.1804 -1.0431 -0.2815 40432TIP3 H277871 0.320 0.434 0.993 1.1352 2.5164 0.7634 40433TIP3 OH277872 1.874 10.168 11.753 -0.2585 -0.3346 0.0805 40433TIP3 H177873 1.893 10.076 11.766 0.0182 -0.0656 1.8386 40433TIP3 H277874 1.798 10.169 11.696 1.0272 -1.5732 -1.7389 40434TIP3 OH277875 4.454 0.611 12.721 -0.7885 -0.3353 0.4533 40434TIP3 H177876 4.494 0.554 12.656 -1.7945 -0.3793 -0.1547 40434TIP3 H277877 4.494 0.697 12.707 1.7042 -1.1001 2.2311 40435TIP3 OH277878 3.953 4.730 1.378 0.2952 0.6012 0.0754 40435TIP3 H177879 3.985 4.658 1.432 1.3922 0.4236 -0.7759 40435TIP3 H277880 3.947 4.693 1.290 -1.5042 0.8709 0.0339 40436TIP3 OH277881 4.439 6.669 11.451 0.6030 -0.1735 0.2083 40436TIP3 H177882 4.450 6.701 11.541 -2.3389 1.1671 0.1927 40436TIP3 H277883 4.441 6.573 11.460 -2.7219 -0.2000 2.3141 40437TIP3 OH277884 4.161 7.930 4.487 -1.0947 0.1454 -0.4223 40437TIP3 H177885 4.203 8.016 4.492 -1.1249 0.1935 -0.9634 40437TIP3 H277886 4.073 7.945 4.523 -0.9821 0.2627 -0.1931 40438TIP3 OH277887 7.673 0.963 0.235 0.0039 0.3728 -0.0748 40438TIP3 H177888 7.712 1.043 0.271 -0.4654 0.4007 0.3893 40438TIP3 H277889 7.713 0.892 0.285 0.5622 0.2978 -0.6159 40439TIP3 OH277890 4.671 9.992 2.656 0.4663 -0.0107 -0.3236 40439TIP3 H177891 4.613 9.931 2.611 0.2268 -0.1726 0.1914 40439TIP3 H277892 4.738 9.937 2.697 -0.2487 -0.0246 0.8776 40440TIP3 OH277893 8.689 4.691 1.802 0.5335 -0.3514 0.2853 40440TIP3 H177894 8.630 4.766 1.799 0.9315 -0.0246 -2.6122 40440TIP3 H277895 8.637 4.621 1.839 -1.4609 0.1523 -1.3922 40441TIP3 OH277896 4.206 4.832 3.852 0.0320 0.1395 0.0490 40441TIP3 H177897 4.141 4.776 3.810 1.0877 -0.5098 -0.7686 40441TIP3 H277898 4.241 4.885 3.781 1.3991 -0.5311 0.1889 40442TIP3 OH277899 4.170 4.905 1.383 0.2625 -0.2891 -0.6902 40442TIP3 H177900 4.101 4.839 1.377 0.3906 -0.4419 -0.4896 40442TIP3 H277901 4.237 4.865 1.439 -0.1989 0.4552 0.4466 40443TIP3 OH277902 0.584 6.292 4.242 0.1979 -0.1145 0.3817 40443TIP3 H177903 0.564 6.200 4.226 -1.6057 0.5588 -1.8046 40443TIP3 H277904 0.548 6.310 4.330 -0.5798 -1.2098 0.3052 40444TIP3 OH277905 7.659 7.287 3.822 -0.1583 0.2869 0.0980 40444TIP3 H177906 7.712 7.366 3.836 -0.4469 0.3541 0.8754 40444TIP3 H277907 7.700 7.221 3.878 -0.3137 0.0723 -0.0441 40445TIP3 OH277908 10.164 9.674 10.648 0.3341 -0.4591 0.4215 40445TIP3 H177909 10.236 9.738 10.657 -1.5149 1.9226 -0.5768 40445TIP3 H277910 10.085 9.725 10.665 -1.3242 -2.2830 -1.3901 40446TIP3 OH277911 10.553 1.887 4.286 -0.1271 -0.2018 -0.4330 40446TIP3 H177912 10.566 1.964 4.342 0.3585 0.8397 -1.9178 40446TIP3 H277913 10.498 1.919 4.214 -1.3031 -1.6731 -0.2350 40447TIP3 OH277914 0.567 8.972 2.269 -0.1556 0.3284 0.1517 40447TIP3 H177915 0.646 9.025 2.266 -0.5512 0.9971 0.9901 40447TIP3 H277916 0.570 8.930 2.355 -1.4836 1.6536 0.9124 40448TIP3 OH277917 6.038 10.618 3.584 0.5976 0.1622 0.2062 40448TIP3 H177918 6.043 10.714 3.583 0.2363 0.1782 -0.2038 40448TIP3 H277919 5.946 10.598 3.570 0.5212 -0.2402 1.1894 40449TIP3 OH277920 10.574 7.043 2.070 -0.0122 -0.0903 0.1974 40449TIP3 H177921 10.576 6.990 1.990 1.5930 -0.3926 0.4099 40449TIP3 H277922 10.660 7.029 2.110 0.2923 2.3067 0.4972 40450TIP3 OH277923 0.831 2.851 1.467 0.0802 -1.2981 0.8625 40450TIP3 H177924 0.741 2.884 1.461 0.6081 0.0976 0.3096 40450TIP3 H277925 0.882 2.908 1.410 1.2821 -2.2718 0.9166 40451TIP3 OH277926 11.319 7.342 4.153 -0.4508 0.2068 -0.4238 40451TIP3 H177927 11.333 7.416 4.212 -3.7872 1.7414 -1.3197 40451TIP3 H277928 11.377 7.360 4.078 0.2960 0.7628 0.2655 40452TIP3 OH277929 1.438 5.233 3.805 0.0382 -0.2942 0.1148 40452TIP3 H177930 1.358 5.274 3.841 0.3016 -0.4371 0.8954 40452TIP3 H277931 1.406 5.165 3.746 -0.4144 0.1403 -0.1434 40453TIP3 OH277932 6.496 4.511 3.853 -0.0467 -0.3491 0.6300 40453TIP3 H177933 6.427 4.445 3.850 -0.2253 -0.1553 0.4896 40453TIP3 H277934 6.457 4.586 3.897 0.0327 -0.1943 0.4407 40454TIP3 OH277935 5.406 11.525 12.304 0.4422 0.1130 -0.3803 40454TIP3 H177936 5.492 11.503 12.341 0.7946 2.0407 0.0669 40454TIP3 H277937 5.413 11.500 12.212 1.3948 -0.0355 -0.2834 40455TIP3 OH277938 -0.008 8.515 4.652 -0.1269 -0.4264 -0.0481 40455TIP3 H177939 0.043 8.487 4.729 1.1477 -0.9367 -1.0434 40455TIP3 H277940 -0.008 8.611 4.658 2.1561 -0.3161 -0.6992 40456TIP3 OH277941 2.040 1.362 3.263 0.4961 0.2794 0.1159 40456TIP3 H177942 1.998 1.447 3.252 -0.3086 0.0784 1.4256 40456TIP3 H277943 2.004 1.328 3.344 0.4517 -1.5222 -0.6159 40457TIP3 OH277944 6.687 10.079 10.835 -0.0781 -0.3004 0.2128 40457TIP3 H177945 6.632 10.080 10.913 1.1148 -0.3424 1.0974 40457TIP3 H277946 6.687 9.987 10.807 -0.8029 -0.2196 -0.0507 40458TIP3 OH277947 6.140 7.627 0.196 -0.2964 0.4738 0.0381 40458TIP3 H177948 6.211 7.691 0.197 -1.2851 1.6053 -0.1163 40458TIP3 H277949 6.128 7.606 0.103 0.1976 -0.1383 0.1097 40459TIP3 OH277950 2.685 7.418 2.651 -0.4092 0.3153 0.4763 40459TIP3 H177951 2.700 7.512 2.660 -0.3017 0.2945 0.5245 40459TIP3 H277952 2.703 7.399 2.559 1.8409 -0.0508 0.9366 40460TIP3 OH277953 7.349 9.658 4.242 -0.1683 -0.6352 -0.2234 40460TIP3 H177954 7.313 9.627 4.325 -0.3713 1.4002 0.5034 40460TIP3 H277955 7.388 9.580 4.201 -1.3628 -1.9593 1.0856 40461TIP3 OH277956 4.964 10.420 0.314 -0.3488 0.2611 0.0494 40461TIP3 H177957 4.972 10.439 0.221 0.7840 -0.7634 -0.0900 40461TIP3 H277958 4.872 10.395 0.326 0.1973 -3.0895 -1.5296 40462TIP3 OH277959 0.996 2.656 0.617 -0.4874 -0.2587 -0.0243 40462TIP3 H177960 0.957 2.669 0.531 0.7955 -2.5219 -1.0476 40462TIP3 H277961 0.927 2.613 0.668 -0.9005 0.1154 -0.2613 40463TIP3 OH277962 10.442 9.609 11.906 0.2783 -0.0787 -0.3126 40463TIP3 H177963 10.503 9.542 11.937 1.2162 -0.0146 -1.8870 40463TIP3 H277964 10.498 9.679 11.871 -0.6254 -0.2799 -2.3605 40464TIP3 OH277965 2.347 7.390 0.112 0.0669 0.1659 -0.1545 40464TIP3 H177966 2.339 7.320 0.178 0.1738 0.1555 -0.1522 40464TIP3 H277967 2.277 7.372 0.050 -0.0780 0.2158 -0.0061 40465TIP3 OH277968 3.161 9.696 0.612 0.1148 -0.2945 -0.4563 40465TIP3 H177969 3.171 9.607 0.578 -0.0517 -1.2237 1.7486 40465TIP3 H277970 3.205 9.694 0.697 0.1540 1.7611 -0.3821 40466TIP3 OH277971 9.431 1.729 4.619 -0.6212 -0.4189 0.2287 40466TIP3 H177972 9.508 1.673 4.610 0.2177 0.7922 -0.3787 40466TIP3 H277973 9.372 1.701 4.549 -0.8093 -1.4212 0.7627 40467TIP3 OH277974 2.383 11.313 13.055 -0.0241 -0.0140 -0.1630 40467TIP3 H177975 2.358 11.395 13.012 -1.5516 -0.8288 -0.9286 40467TIP3 H277976 2.300 11.278 13.087 0.6896 -0.9886 0.6531 40468TIP3 OH277977 3.565 7.838 1.175 -0.4531 -0.0388 0.5980 40468TIP3 H177978 3.510 7.857 1.251 -1.0213 -0.5423 0.3164 40468TIP3 H277979 3.652 7.872 1.200 -0.7982 0.4493 1.1784 40469TIP3 OH277980 0.054 4.183 4.018 0.5234 -0.5405 0.4044 40469TIP3 H177981 0.098 4.192 4.103 0.4304 -0.9301 0.4957 40469TIP3 H277982 -0.034 4.153 4.040 -0.3142 1.6883 0.3311 40470TIP3 OH277983 4.700 0.864 1.818 0.0667 -0.0549 -0.2119 40470TIP3 H177984 4.720 0.872 1.912 1.0474 -0.2191 -0.3983 40470TIP3 H277985 4.710 0.953 1.784 -0.6195 0.0684 -0.1068 40471TIP3 OH277986 7.406 1.236 1.052 -0.1797 -0.2780 -0.1380 40471TIP3 H177987 7.345 1.261 1.121 0.1250 -2.0023 0.8201 40471TIP3 H277988 7.478 1.298 1.060 0.2542 -0.9450 1.7143 40472TIP3 OH277989 5.910 0.840 1.125 -0.0338 0.1320 0.6819 40472TIP3 H177990 5.986 0.791 1.094 0.1404 1.2887 -0.8328 40472TIP3 H277991 5.901 0.912 1.063 -2.3876 0.0272 0.8146 40473TIP3 OH277992 2.248 6.509 2.190 0.3455 0.4987 -0.3460 40473TIP3 H177993 2.285 6.589 2.153 -0.9932 1.5310 0.4332 40473TIP3 H277994 2.166 6.538 2.232 0.0537 -1.2060 0.3396 40474TIP3 OH277995 9.831 8.555 2.099 -0.1552 0.5300 -0.8303 40474TIP3 H177996 9.828 8.495 2.173 -0.2963 1.2453 -0.2461 40474TIP3 H277997 9.899 8.519 2.041 -0.6936 -0.5352 -0.8064 40475TIP3 OH277998 6.188 2.000 2.714 -0.1380 -0.1477 -0.3608 40475TIP3 H177999 6.097 2.005 2.683 0.0831 -0.8589 -1.1560 40475TIP3 H278000 6.226 2.084 2.687 -0.2856 -0.2608 -0.9465 40476TIP3 OH278001 7.408 8.339 4.375 0.5108 0.2202 0.3378 40476TIP3 H178002 7.439 8.337 4.285 1.8640 0.4968 0.7739 40476TIP3 H278003 7.449 8.263 4.417 -0.2786 -0.0327 0.6775 40477TIP3 OH278004 3.398 6.168 10.421 0.4054 0.7397 0.2794 40477TIP3 H178005 3.334 6.218 10.371 -0.3920 0.0144 0.5478 40477TIP3 H278006 3.374 6.077 10.405 0.1608 0.4860 1.9227 40478TIP3 OH278007 6.221 9.725 13.188 0.2667 0.4049 0.5156 40478TIP3 H178008 6.127 9.726 13.206 -0.1351 -2.2193 -0.9040 40478TIP3 H278009 6.262 9.704 13.272 -0.5462 0.0120 0.8202 40479TIP3 OH278010 9.303 5.279 9.550 0.5198 -0.3288 0.4695 40479TIP3 H178011 9.387 5.319 9.526 0.4775 -1.4253 -1.8299 40479TIP3 H278012 9.324 5.221 9.623 1.6235 -0.0502 0.3956 40480TIP3 OH278013 7.446 6.508 0.604 -0.1838 -0.0988 -0.0027 40480TIP3 H178014 7.362 6.531 0.644 -1.5599 -0.0143 -2.6840 40480TIP3 H278015 7.452 6.566 0.528 1.9134 -0.7059 -0.3423 40481TIP3 OH278016 8.506 10.564 4.703 -0.2315 0.6848 0.6012 40481TIP3 H178017 8.553 10.530 4.779 0.5336 0.3540 -0.0124 40481TIP3 H278018 8.562 10.544 4.629 -1.4601 0.0541 -0.1855 40482TIP3 OH278019 8.071 8.617 1.265 -0.3498 -0.2032 0.1322 40482TIP3 H178020 8.047 8.692 1.320 -0.0307 0.8891 -1.1446 40482TIP3 H278021 8.013 8.623 1.189 -0.2399 -1.1978 -0.0429 40483TIP3 OH278022 8.469 9.407 1.279 0.1098 0.1865 -0.1664 40483TIP3 H178023 8.422 9.366 1.206 -1.9430 0.0683 1.1438 40483TIP3 H278024 8.420 9.487 1.296 0.4896 0.1499 1.1442 40484TIP3 OH278025 0.807 6.644 3.460 -0.1897 0.2708 -0.0701 40484TIP3 H178026 0.745 6.627 3.390 1.0135 0.4447 -1.2176 40484TIP3 H278027 0.778 6.587 3.532 -1.4725 0.1298 -0.6691 40485TIP3 OH278028 8.310 8.466 1.197 -0.3367 0.5006 0.1426 40485TIP3 H178029 8.307 8.503 1.109 0.8551 -0.1336 -0.1854 40485TIP3 H278030 8.226 8.491 1.237 -0.9436 0.6900 -1.2066 40486TIP3 OH278031 11.079 8.842 1.493 0.5140 -0.0407 -0.3395 40486TIP3 H178032 11.120 8.758 1.510 -2.2744 -1.5673 -0.6790 40486TIP3 H278033 11.020 8.826 1.420 -0.4145 2.0976 -0.1326 40487TIP3 OH278034 11.144 10.094 2.718 0.5319 -0.4609 0.3545 40487TIP3 H178035 11.062 10.056 2.686 0.2770 -0.1805 0.6650 40487TIP3 H278036 11.117 10.153 2.789 0.8818 0.6650 -0.4327 40488TIP3 OH278037 10.138 4.010 3.249 0.4671 -0.6577 -0.0143 40488TIP3 H178038 10.232 3.995 3.233 0.0082 -3.8331 -0.2067 40488TIP3 H278039 10.122 4.097 3.210 3.1762 -0.2817 -0.5212 40489TIP3 OH278040 10.873 2.181 3.839 0.1203 0.3514 -0.6780 40489TIP3 H178041 10.831 2.221 3.762 -0.4777 0.4801 -0.2934 40489TIP3 H278042 10.827 2.098 3.851 0.0307 0.4534 -0.3023 40490TIP3 OH278043 0.105 3.525 3.608 0.8205 -0.0870 0.0091 40490TIP3 H178044 0.144 3.612 3.601 1.4327 -0.1142 2.3015 40490TIP3 H278045 0.145 3.488 3.687 -0.3642 -1.9665 -0.2302 40491TIP3 OH278046 9.485 7.919 4.529 -0.2491 -0.3354 -0.4427 40491TIP3 H178047 9.574 7.940 4.500 0.9541 -0.2469 2.8861 40491TIP3 H278048 9.488 7.826 4.552 -0.2562 0.1902 1.9022 40492TIP3 OH278049 3.278 2.009 0.750 0.0832 0.0612 -0.7131 40492TIP3 H178050 3.315 1.925 0.779 -2.5342 -1.0490 -0.2548 40492TIP3 H278051 3.329 2.033 0.673 1.8618 -1.1771 0.0154 40493TIP3 OH278052 4.265 2.679 4.717 -0.1943 0.1685 0.0676 40493TIP3 H178053 4.209 2.755 4.706 -0.0868 0.2022 -0.2423 40493TIP3 H278054 4.240 2.643 4.802 -0.7383 0.1339 -0.1054 40494TIP3 OH278055 9.273 0.181 1.202 -0.1884 -0.0392 0.0287 40494TIP3 H178056 9.343 0.236 1.166 -0.2110 0.4122 0.6471 40494TIP3 H278057 9.267 0.107 1.142 0.1687 0.3985 -0.5576 40495TIP3 OH278058 7.843 9.211 3.735 -0.3353 -0.4238 -0.1448 40495TIP3 H178059 7.901 9.287 3.731 -0.1419 -0.6248 -2.4421 40495TIP3 H278060 7.898 9.140 3.767 0.4244 -0.3511 -1.2350 40496TIP3 OH278061 5.275 3.111 1.686 -0.0424 0.2661 -0.2459 40496TIP3 H178062 5.282 3.122 1.781 -0.0645 0.5137 -0.2717 40496TIP3 H278063 5.300 3.020 1.670 0.5417 0.3915 -0.0654 40497TIP3 OH278064 9.384 9.551 2.829 -0.0107 -0.5233 0.3629 40497TIP3 H178065 9.313 9.502 2.787 1.0678 -1.9949 0.2052 40497TIP3 H278066 9.421 9.490 2.893 1.6095 -0.0427 -0.0863 40498TIP3 OH278067 9.567 8.372 1.606 -0.0480 0.3270 -0.2371 40498TIP3 H178068 9.648 8.403 1.565 1.3205 -2.3651 0.2074 40498TIP3 H278069 9.593 8.348 1.695 -1.6135 0.4541 0.2885 40499TIP3 OH278070 7.520 5.537 3.146 -0.0639 -0.0267 -0.9095 40499TIP3 H178071 7.582 5.610 3.141 -0.8640 0.5848 -2.2517 40499TIP3 H278072 7.568 5.468 3.192 0.4467 1.5841 1.1255 40500TIP3 OH278073 11.573 0.379 1.580 0.0924 0.1088 -0.2993 40500TIP3 H178074 11.533 0.449 1.631 0.7788 0.3037 -0.0139 40500TIP3 H278075 11.659 0.414 1.556 0.5254 -0.7072 0.0222 40501TIP3 OH278076 9.800 7.959 13.133 0.8095 0.2236 -0.0697 40501TIP3 H178077 9.822 8.052 13.122 -1.6395 0.7012 -1.5614 40501TIP3 H278078 9.855 7.914 13.069 1.5186 0.7057 0.1874 40502TIP3 OH278079 7.831 8.884 2.117 -0.1297 -0.2929 0.0843 40502TIP3 H178080 7.775 8.961 2.114 -0.4143 -0.4855 0.3103 40502TIP3 H278081 7.796 8.832 2.190 0.4876 -0.3093 0.3748 40503TIP3 OH278082 3.563 7.188 1.010 0.2118 -0.4872 -0.1184 40503TIP3 H178083 3.636 7.175 0.950 -0.7061 0.1746 -1.4376 40503TIP3 H278084 3.569 7.280 1.036 -0.8210 -0.0807 -1.2143 40504TIP3 OH278085 6.905 7.799 2.442 0.1966 -0.0511 -0.2895 40504TIP3 H178086 6.980 7.739 2.443 2.3711 2.4668 1.6355 40504TIP3 H278087 6.906 7.837 2.354 -1.0827 -2.5299 -1.4647 40505TIP3 OH278088 2.357 3.147 10.714 -0.0826 0.2022 0.3250 40505TIP3 H178089 2.429 3.200 10.680 -0.2002 -1.1526 -2.3161 40505TIP3 H278090 2.279 3.185 10.673 -0.5341 -0.0807 0.9166 40506TIP3 OH278091 0.315 8.996 4.581 0.2169 0.5963 -0.3813 40506TIP3 H178092 0.292 8.990 4.673 0.7777 1.0607 -0.2051 40506TIP3 H278093 0.352 8.911 4.559 0.5119 0.6372 -0.0528 40507TIP3 OH278094 1.333 7.395 12.311 -0.6650 -0.0617 0.2677 40507TIP3 H178095 1.402 7.389 12.377 0.4453 -0.6725 -0.8889 40507TIP3 H278096 1.347 7.318 12.256 -3.4501 -1.2508 1.0634 40508TIP3 OH278097 2.141 8.769 3.267 -0.3183 -0.5031 -0.2085 40508TIP3 H178098 2.062 8.759 3.320 -0.6933 -0.4117 -0.7407 40508TIP3 H278099 2.158 8.681 3.233 0.3194 -0.7016 0.6157 40509TIP3 OH278100 11.283 2.261 0.109 0.1346 0.3629 0.0494 40509TIP3 H178101 11.198 2.260 0.154 -0.4746 -0.6723 -1.0630 40509TIP3 H278102 11.344 2.295 0.174 -0.4808 -2.1989 2.1632 40510TIP3 OH278103 9.719 0.251 0.451 0.0402 -0.8728 0.4384 40510TIP3 H178104 9.678 0.323 0.500 -0.0743 -0.2929 -0.4881 40510TIP3 H278105 9.791 0.292 0.405 0.7835 -1.6149 0.9106 40511TIP3 OH278106 11.179 6.973 2.598 -0.1200 -0.5432 -0.3941 40511TIP3 H178107 11.170 6.967 2.693 -2.7046 -1.9563 -0.6242 40511TIP3 H278108 11.097 6.937 2.564 -0.2146 1.8721 -3.1417 40512TIP3 OH278109 4.326 9.884 4.136 0.6330 0.9183 -0.2441 40512TIP3 H178110 4.246 9.847 4.100 -0.0272 2.1414 -0.1082 40512TIP3 H278111 4.344 9.832 4.214 -0.6351 1.3009 0.3171 40513TIP3 OH278112 9.206 6.245 3.301 0.1513 -0.2321 -0.6456 40513TIP3 H178113 9.260 6.181 3.254 1.4240 -1.0936 1.8047 40513TIP3 H278114 9.268 6.309 3.335 -0.7699 0.5822 -0.4282 40514TIP3 OH278115 9.546 5.105 1.245 -0.8514 0.0649 -0.0917 40514TIP3 H178116 9.508 5.066 1.167 -1.1012 2.0965 -1.0699 40514TIP3 H278117 9.473 5.153 1.286 -0.1439 1.1790 -0.0901 40515TIP3 OH278118 8.439 4.601 2.954 -0.2588 -0.6148 -0.6088 40515TIP3 H178119 8.373 4.667 2.971 1.1369 0.8301 -0.5990 40515TIP3 H278120 8.522 4.649 2.952 0.9311 -2.4956 0.3886 40516TIP3 OH278121 7.533 1.674 12.911 -0.0667 0.3078 0.4335 40516TIP3 H178122 7.448 1.643 12.945 -0.3281 0.3780 -0.1483 40516TIP3 H278123 7.512 1.755 12.865 0.4635 0.8141 1.0666 40517TIP3 OH278124 6.919 3.460 10.100 0.0428 -0.2938 0.1373 40517TIP3 H178125 6.884 3.494 10.182 0.7290 0.1570 0.2502 40517TIP3 H278126 6.866 3.382 10.082 0.3897 -0.8602 1.4162 40518TIP3 OH278127 2.101 2.126 0.509 0.1320 0.4057 -0.0133 40518TIP3 H178128 2.159 2.095 0.440 1.6149 1.3346 0.7770 40518TIP3 H278129 2.104 2.221 0.503 -0.3263 0.4840 0.8272 40519TIP3 OH278130 1.397 5.195 1.740 -0.1729 -0.1807 -0.1821 40519TIP3 H178131 1.385 5.270 1.799 -1.6114 -0.3704 -0.1968 40519TIP3 H278132 1.462 5.225 1.676 0.8453 0.2989 1.0183 40520TIP3 OH278133 9.832 6.275 4.365 -0.0204 -0.4075 -0.4023 40520TIP3 H178134 9.818 6.340 4.434 -0.9974 0.1763 -1.1189 40520TIP3 H278135 9.809 6.191 4.407 1.4478 -0.3517 0.5834 40521TIP3 OH278136 8.715 11.141 3.641 -0.4013 -0.2679 -0.4135 40521TIP3 H178137 8.725 11.046 3.649 -1.2261 -0.4825 -1.5478 40521TIP3 H278138 8.670 11.167 3.721 0.3480 -0.7371 0.1716 40522TIP3 OH278139 5.294 3.304 4.127 -0.4080 0.1907 0.8086 40522TIP3 H178140 5.204 3.333 4.113 -1.2272 -1.7467 1.7124 40522TIP3 H278141 5.335 3.311 4.041 -1.3710 1.2632 0.4202 40523TIP3 OH278142 6.927 9.473 3.993 -0.0438 0.4010 0.2969 40523TIP3 H178143 6.924 9.395 4.047 -0.0244 -0.9549 -1.5710 40523TIP3 H278144 7.017 9.476 3.959 -0.3212 0.6420 -0.4470 40524TIP3 OH278145 5.444 10.686 0.953 -0.6858 0.3931 -0.2470 40524TIP3 H178146 5.390 10.618 0.994 0.2672 0.5686 1.4038 40524TIP3 H278147 5.394 10.767 0.965 -0.5661 0.3902 0.2755 40525TIP3 OH278148 6.961 6.049 4.946 0.2177 0.9572 -0.1202 40525TIP3 H178149 7.045 6.056 4.991 -0.4469 1.1426 1.1369 40525TIP3 H278150 6.981 6.071 4.854 1.8674 -0.8638 -0.2647 40526TIP3 OH278151 11.049 7.672 4.538 0.1164 0.3763 -0.3888 40526TIP3 H178152 11.021 7.753 4.495 2.5768 -0.1300 -3.3165 40526TIP3 H278153 11.144 7.683 4.547 0.3123 -1.6565 0.3770 40527TIP3 OH278154 7.964 6.042 3.983 0.5595 0.1662 0.0029 40527TIP3 H178155 8.030 6.063 3.917 0.5392 1.1416 0.2675 40527TIP3 H278156 7.881 6.069 3.944 0.4727 0.1252 0.1561 40528TIP3 OH278157 5.949 9.255 3.457 0.2203 -0.3305 0.6999 40528TIP3 H178158 5.904 9.312 3.394 -1.4102 -2.4065 -0.1255 40528TIP3 H278159 6.040 9.254 3.428 -0.3159 -0.4884 -1.0553 40529TIP3 OH278160 4.540 3.458 13.103 -0.2128 1.2783 -0.3171 40529TIP3 H178161 4.471 3.525 13.107 -1.9634 -0.4475 0.5421 40529TIP3 H278162 4.545 3.435 13.011 -0.0481 2.1378 -0.5327 40530TIP3 OH278163 3.883 4.813 2.735 -0.0733 -0.5947 -0.7031 40530TIP3 H178164 3.819 4.880 2.759 1.1884 0.7769 -0.9606 40530TIP3 H278165 3.853 4.781 2.650 -0.8906 -0.6261 -0.4117 40531TIP3 OH278166 7.646 2.438 4.163 0.2750 0.4150 -0.5489 40531TIP3 H178167 7.607 2.525 4.168 1.1461 0.7892 0.0985 40531TIP3 H278168 7.737 2.451 4.190 0.3751 -0.7301 -0.2649 40532TIP3 OH278169 8.290 0.846 1.612 -0.1544 -0.0035 0.2261 40532TIP3 H178170 8.224 0.786 1.579 0.2575 -0.5585 0.3849 40532TIP3 H278171 8.349 0.790 1.663 1.0248 0.2844 -0.7680 40533TIP3 OH278172 0.306 6.995 13.607 0.2263 -0.4508 -0.3712 40533TIP3 H178173 0.277 6.925 13.548 -0.2710 -1.3796 0.9196 40533TIP3 H278174 0.253 7.070 13.583 -1.8735 -1.5518 0.5889 40534TIP3 OH278175 6.942 10.026 3.741 0.9248 0.6991 0.5746 40534TIP3 H178176 6.976 10.107 3.705 -0.0756 0.5029 -0.8996 40534TIP3 H278177 6.905 10.051 3.826 -1.3733 2.3035 -0.7875 40535TIP3 OH278178 6.053 0.496 11.668 -0.0309 0.1239 0.1469 40535TIP3 H178179 6.045 0.588 11.643 -1.6918 -0.3305 -1.1674 40535TIP3 H278180 6.014 0.447 11.596 0.2009 -1.6030 1.1112 40536TIP3 OH278181 1.751 3.543 10.733 -0.4442 -0.1972 -0.7968 40536TIP3 H178182 1.829 3.533 10.678 -0.0578 -1.1082 -0.1128 40536TIP3 H278183 1.770 3.619 10.788 -0.4305 0.1426 -1.2692 40537TIP3 OH278184 2.335 0.496 4.333 -0.1811 0.2978 -0.3227 40537TIP3 H178185 2.365 0.406 4.328 1.2425 0.7641 -0.4808 40537TIP3 H278186 2.256 0.492 4.387 0.5454 -0.8772 0.7046 40538TIP3 OH278187 0.399 9.255 10.987 0.1481 0.5055 -0.1929 40538TIP3 H178188 0.435 9.274 11.074 -1.0947 1.2100 0.1944 40538TIP3 H278189 0.359 9.168 10.997 -0.6271 0.8943 0.1610 40539TIP3 OH278190 7.141 0.350 3.691 0.0565 -0.2599 0.3789 40539TIP3 H178191 7.045 0.356 3.699 -0.1621 -1.3817 -1.0982 40539TIP3 H278192 7.172 0.365 3.780 -1.3205 2.7005 0.4658 40540TIP3 OH278193 6.646 8.490 2.808 0.0476 -0.0202 -0.2509 40540TIP3 H178194 6.642 8.538 2.890 2.2192 -0.9270 0.4779 40540TIP3 H278195 6.596 8.410 2.824 -0.5907 0.3810 -0.2457 40541TIP3 OH278196 8.303 10.547 2.769 0.0535 0.4169 -0.6989 40541TIP3 H178197 8.302 10.564 2.863 0.3094 1.8136 -0.9287 40541TIP3 H278198 8.383 10.496 2.754 -1.1562 -1.8793 0.1259 40542TIP3 OH278199 7.538 6.650 13.017 0.1606 -0.6180 0.5946 40542TIP3 H178200 7.617 6.696 12.988 -0.8287 1.5834 1.1600 40542TIP3 H278201 7.478 6.656 12.943 0.4209 -2.1316 0.2314 40543TIP3 OH278202 9.521 2.953 3.832 0.1119 0.3049 -0.4385 40543TIP3 H178203 9.491 2.988 3.748 0.5150 1.3269 -0.1694 40543TIP3 H278204 9.585 2.886 3.808 -2.6773 -2.3663 -1.0558 40544TIP3 OH278205 10.381 10.188 3.580 -0.1528 -0.2401 -0.7551 40544TIP3 H178206 10.306 10.166 3.525 -0.2136 -3.1952 0.3025 40544TIP3 H278207 10.420 10.265 3.539 -2.6882 0.2864 -2.3728 40545TIP3 OH278208 8.393 6.230 5.306 0.1921 0.5859 0.1249 40545TIP3 H178209 8.448 6.219 5.228 1.2913 -0.6355 1.0254 40545TIP3 H278210 8.347 6.147 5.315 -0.5211 0.9988 0.3372 40546TIP3 OH278211 0.923 1.957 2.934 0.0053 0.4136 0.1757 40546TIP3 H178212 0.927 1.885 2.996 -1.5057 0.0799 -0.0839 40546TIP3 H278213 0.832 1.988 2.938 0.2044 1.2202 -0.9239 40547TIP3 OH278214 8.622 8.820 1.955 0.0527 -0.0661 -0.0671 40547TIP3 H178215 8.552 8.822 2.020 0.8311 -1.6338 0.8780 40547TIP3 H278216 8.620 8.731 1.921 0.7411 0.2608 -1.0048 40548TIP3 OH278217 4.170 6.078 4.521 -0.1224 0.1477 -0.2885 40548TIP3 H178218 4.089 6.128 4.524 0.3650 1.3465 -3.3482 40548TIP3 H278219 4.181 6.055 4.429 2.2601 -1.2697 0.2510 40549TIP3 OH278220 7.498 0.441 1.585 -0.0007 -0.7643 -0.0447 40549TIP3 H178221 7.560 0.402 1.646 0.2704 -1.0403 -0.4880 40549TIP3 H278222 7.480 0.371 1.521 0.7795 -0.0654 -1.0619 40550TIP3 OH278223 2.268 3.553 1.617 -0.1605 0.0004 0.1853 40550TIP3 H178224 2.312 3.572 1.534 0.0542 -1.4310 -0.0529 40550TIP3 H278225 2.297 3.623 1.676 1.2730 -0.0787 -0.3903 40551TIP3 OH278226 2.943 9.300 3.575 0.0933 -0.3764 0.0619 40551TIP3 H178227 2.972 9.294 3.666 -0.0941 -1.1569 0.0752 40551TIP3 H278228 3.007 9.358 3.533 0.2437 -0.1070 0.6567 40552TIP3 OH278229 9.174 11.475 4.808 -0.5597 0.3113 0.3194 40552TIP3 H178230 9.203 11.384 4.809 0.4031 0.5672 -0.9437 40552TIP3 H278231 9.143 11.492 4.897 1.7158 -0.4780 1.3295 40553TIP3 OH278232 9.388 4.679 0.044 -0.6259 -0.3659 0.0965 40553TIP3 H178233 9.457 4.721 0.094 -0.3255 0.4166 -0.9427 40553TIP3 H278234 9.378 4.592 0.084 1.7018 -0.9182 -0.3925 40554TIP3 OH278235 11.247 6.314 13.521 0.1851 0.2986 -0.1488 40554TIP3 H178236 11.213 6.320 13.431 -1.1130 2.0642 0.4042 40554TIP3 H278237 11.171 6.333 13.576 1.3289 0.9384 1.2628 40555TIP3 OH278238 2.123 3.626 1.921 -0.2702 0.0296 0.0364 40555TIP3 H178239 2.033 3.623 1.953 -0.3621 0.3699 -0.1851 40555TIP3 H278240 2.157 3.709 1.955 -0.5114 0.6142 -1.1286 40556TIP3 OH278241 6.828 10.714 11.495 0.4304 -0.5974 0.0685 40556TIP3 H178242 6.817 10.663 11.575 1.6962 -0.6294 0.2467 40556TIP3 H278243 6.879 10.790 11.523 -0.5323 0.2480 -0.4001 40557TIP3 OH278244 8.849 5.797 3.409 0.3540 0.6642 0.1047 40557TIP3 H178245 8.902 5.855 3.355 -2.1595 1.6438 -1.4758 40557TIP3 H278246 8.778 5.768 3.352 -1.6240 0.5743 2.4117 40558TIP3 OH278247 7.265 6.559 2.043 0.2228 0.4787 0.5009 40558TIP3 H178248 7.210 6.625 2.086 0.0295 0.7918 -0.2086 40558TIP3 H278249 7.241 6.565 1.950 0.9124 0.0908 0.2914 40559TIP3 OH278250 10.152 4.623 3.703 -0.0691 -0.3928 0.2557 40559TIP3 H178251 10.095 4.651 3.774 -0.7476 -0.4248 -0.2657 40559TIP3 H278252 10.241 4.626 3.740 -0.4078 -0.3645 1.0800 40560TIP3 OH278253 8.444 4.145 0.449 -0.7681 0.4140 0.4353 40560TIP3 H178254 8.478 4.105 0.369 -0.2856 -0.7910 1.2252 40560TIP3 H278255 8.362 4.187 0.422 -0.8765 -0.4213 -0.5805 40561TIP3 OH278256 4.518 7.379 5.162 -0.0998 -0.1329 0.1973 40561TIP3 H178257 4.497 7.426 5.081 -2.2395 -0.4240 0.5023 40561TIP3 H278258 4.435 7.378 5.211 -0.0003 -3.4121 0.5786 40562TIP3 OH278259 1.784 4.754 0.220 0.2735 0.0402 -0.6154 40562TIP3 H178260 1.790 4.779 0.312 0.4970 -0.7683 -0.4049 40562TIP3 H278261 1.765 4.836 0.175 3.7626 1.1669 -0.3119 40563TIP3 OH278262 8.360 10.415 3.124 0.4488 0.7789 0.7091 40563TIP3 H178263 8.322 10.327 3.123 2.1553 -0.0120 1.8041 40563TIP3 H278264 8.371 10.436 3.217 1.5836 1.4534 0.4420 40564TIP3 OH278265 9.182 3.186 3.133 0.2635 -0.0550 -0.1647 40564TIP3 H178266 9.111 3.161 3.074 1.7930 -0.2463 -2.0635 40564TIP3 H278267 9.262 3.174 3.080 1.7992 -0.7093 2.1198 40565TIP3 OH278268 10.507 11.085 3.330 0.1997 0.1068 -0.2239 40565TIP3 H178269 10.451 11.032 3.274 -0.6707 0.7100 0.0565 40565TIP3 H278270 10.447 11.124 3.394 0.9426 0.7261 0.1108 40566TIP3 OH278271 7.695 10.046 5.149 -0.4943 -0.3784 -0.5075 40566TIP3 H178272 7.756 9.985 5.189 -0.5000 0.0027 0.0834 40566TIP3 H278273 7.739 10.074 5.069 -0.4721 -1.1178 -0.7675 40567TIP3 OH278274 8.258 9.844 3.143 -0.3905 0.1386 -0.5360 40567TIP3 H178275 8.218 9.896 3.213 -0.2503 0.1766 -0.4839 40567TIP3 H278276 8.333 9.802 3.184 -1.9706 -2.2226 0.1435 40568TIP3 OH278277 7.542 7.321 0.727 0.3826 -0.2900 0.2034 40568TIP3 H178278 7.610 7.382 0.754 -0.4123 -0.2036 2.1738 40568TIP3 H278279 7.534 7.335 0.633 1.5371 1.2802 0.2898 40569TIP3 OH278280 11.122 5.403 1.812 0.2504 -0.2859 0.7131 40569TIP3 H178281 11.048 5.347 1.834 1.3720 -1.7640 0.9016 40569TIP3 H278282 11.104 5.486 1.857 -1.8978 -0.1237 -0.3255 40570TIP3 OH278283 9.035 0.332 1.147 -0.0501 -0.0766 -0.1797 40570TIP3 H178284 9.056 0.301 1.059 0.2915 -1.9806 0.5207 40570TIP3 H278285 9.094 0.283 1.205 -0.5226 0.8483 1.1433 40571TIP3 OH278286 11.484 11.095 12.898 -0.4059 -0.5202 -0.4675 40571TIP3 H178287 11.457 11.124 12.812 0.2895 -0.7732 -0.7794 40571TIP3 H278288 11.490 11.175 12.950 -1.8649 -0.4639 -0.3342 40572TIP3 OH278289 10.269 9.049 5.207 0.0995 0.4194 -0.3759 40572TIP3 H178290 10.331 8.990 5.250 -1.4923 -1.0226 0.0443 40572TIP3 H278291 10.266 9.017 5.117 -1.5524 -0.8918 0.1003 40573TIP3 OH278292 6.916 11.109 11.888 0.2752 0.1402 0.2985 40573TIP3 H178293 6.962 11.192 11.898 2.4372 -0.6246 -2.1681 40573TIP3 H278294 6.833 11.132 11.845 -1.1461 1.3698 3.4357 40574TIP3 OH278295 3.287 8.260 3.072 0.0008 0.1199 -0.4924 40574TIP3 H178296 3.239 8.198 3.126 0.1526 -0.3051 -0.8422 40574TIP3 H278297 3.343 8.307 3.134 2.4105 -2.3841 -0.5396 40575TIP3 OH278298 2.523 5.963 13.545 -0.1926 -0.1902 0.3291 40575TIP3 H178299 2.592 5.900 13.566 1.4024 1.2250 -0.4918 40575TIP3 H278300 2.567 6.047 13.542 -2.0255 0.8133 0.0254 40576TIP3 OH278301 3.944 8.518 0.812 0.4322 -0.6370 -0.0144 40576TIP3 H178302 3.901 8.507 0.727 -1.3718 -1.5524 0.9575 40576TIP3 H278303 4.033 8.546 0.790 0.5136 -2.3442 -2.2615 40577TIP3 OH278304 1.097 10.981 4.332 0.6118 0.1315 0.4145 40577TIP3 H178305 1.155 10.939 4.269 0.3671 2.1718 -1.2879 40577TIP3 H278306 1.020 10.924 4.335 0.9983 -0.4585 -0.4767 40578TIP3 OH278307 7.527 5.939 4.245 0.4996 0.5989 0.3168 40578TIP3 H178308 7.579 5.974 4.317 0.6645 1.5719 -0.2672 40578TIP3 H278309 7.515 6.013 4.185 1.2438 -0.4378 -1.1781 40579TIP3 OH278310 0.065 4.909 4.427 0.3599 -0.0165 0.3181 40579TIP3 H178311 0.131 4.955 4.376 -0.3601 1.0028 0.2725 40579TIP3 H278312 0.025 4.977 4.482 0.3846 -0.8911 1.4536 40580TIP3 OH278313 6.058 3.855 3.975 0.3693 0.4172 0.2916 40580TIP3 H178314 6.117 3.812 3.912 -0.4363 -1.6392 0.8435 40580TIP3 H278315 5.999 3.785 4.003 -1.6927 2.1499 0.5411 40581TIP3 OH278316 10.989 4.867 2.450 -0.2114 0.1026 -0.3019 40581TIP3 H178317 10.907 4.828 2.481 -0.0065 -1.0189 -1.1115 40581TIP3 H278318 11.037 4.888 2.530 -0.2938 -1.3991 0.1807 40582TIP3 OH278319 10.128 7.666 11.582 0.5365 -0.5882 0.0983 40582TIP3 H178320 10.075 7.595 11.617 1.1231 0.2520 2.9175 40582TIP3 H278321 10.218 7.643 11.607 0.5927 1.7798 2.5068 40583TIP3 OH278322 0.128 5.186 1.796 0.6095 -0.8981 0.1115 40583TIP3 H178323 0.123 5.209 1.889 -0.8305 -1.8957 0.3121 40583TIP3 H278324 0.167 5.098 1.795 -1.7143 -2.0025 0.0123 40584TIP3 OH278325 2.500 0.504 1.050 0.1572 0.2953 -0.4899 40584TIP3 H178326 2.455 0.435 1.098 0.4185 0.2555 -0.2978 40584TIP3 H278327 2.466 0.497 0.961 0.7752 -0.6142 -0.6685 40585TIP3 OH278328 10.997 10.930 2.100 -0.0833 -0.3400 0.1439 40585TIP3 H178329 10.933 10.867 2.067 -1.9631 1.7164 -0.3702 40585TIP3 H278330 10.995 11.001 2.037 2.5577 -0.0579 0.2934 40586TIP3 OH278331 1.873 8.701 0.496 -0.9675 0.0084 0.4469 40586TIP3 H178332 1.829 8.638 0.554 1.9161 -2.9844 -0.3219 40586TIP3 H278333 1.942 8.740 0.550 0.6186 -1.5092 -0.3873 40587TIP3 OH278334 3.251 1.804 11.907 0.7885 0.3904 -0.0834 40587TIP3 H178335 3.193 1.837 11.976 -0.0939 0.8033 -0.9890 40587TIP3 H278336 3.295 1.882 11.873 0.1265 0.4036 -0.9496 40588TIP3 OH278337 1.764 3.196 4.099 0.3591 -0.0390 -0.0304 40588TIP3 H178338 1.737 3.111 4.134 0.5280 -0.3107 -0.5595 40588TIP3 H278339 1.755 3.255 4.174 -0.0042 -0.4671 0.2765 40589TIP3 OH278340 0.779 9.721 13.454 -0.1040 -0.1708 -0.2290 40589TIP3 H178341 0.722 9.774 13.398 0.3803 1.5731 0.8283 40589TIP3 H278342 0.867 9.756 13.437 0.1068 0.0709 1.2399 40590TIP3 OH278343 10.212 9.749 10.346 0.5242 0.7391 0.2924 40590TIP3 H178344 10.242 9.681 10.286 -1.5466 0.7676 -0.8774 40590TIP3 H278345 10.252 9.727 10.430 0.9016 -1.1923 -0.3461 40591TIP3 OH278346 9.261 0.271 3.876 -0.1169 0.5132 0.3653 40591TIP3 H178347 9.172 0.292 3.847 -0.4242 0.2703 1.1234 40591TIP3 H278348 9.309 0.254 3.795 -0.3088 2.3182 -0.1768 40592TIP3 OH278349 7.913 8.531 3.789 -0.4560 0.5441 -0.0253 40592TIP3 H178350 7.946 8.491 3.708 -0.2077 -0.4808 0.5750 40592TIP3 H278351 7.832 8.575 3.762 -0.3524 0.2592 -0.8441 40593TIP3 OH278352 2.410 9.780 12.455 -0.8602 0.1601 0.6314 40593TIP3 H178353 2.475 9.776 12.526 -2.1847 -1.2636 1.8117 40593TIP3 H278354 2.462 9.771 12.375 0.4712 -0.2299 1.5072 40594TIP3 OH278355 10.743 7.037 12.375 -0.4263 -0.4320 -0.1034 40594TIP3 H178356 10.827 6.992 12.384 -0.2501 0.2043 1.9075 40594TIP3 H278357 10.680 6.967 12.360 0.3436 -0.9902 -0.8467 40595TIP3 OH278358 9.889 9.496 4.145 -0.3443 0.1125 1.2234 40595TIP3 H178359 9.910 9.579 4.103 -0.9680 0.6246 1.8950 40595TIP3 H278360 9.906 9.430 4.078 1.0456 0.6906 0.9673 40596TIP3 OH278361 2.978 8.724 1.476 -0.2235 0.2308 0.1636 40596TIP3 H178362 2.894 8.687 1.449 -0.8081 -0.0334 2.2403 40596TIP3 H278363 2.997 8.790 1.410 -1.4165 -0.5837 -1.0591 40597TIP3 OH278364 11.597 9.703 2.073 -0.0297 0.3857 -0.9340 40597TIP3 H178365 11.633 9.658 1.996 -0.6385 -1.6243 -0.0962 40597TIP3 H278366 11.618 9.795 2.058 1.1491 -0.1231 -2.8028 40598TIP3 OH278367 0.448 6.182 0.325 -0.4145 0.1612 -0.4511 40598TIP3 H178368 0.482 6.093 0.324 1.5023 0.8562 -1.4942 40598TIP3 H278369 0.422 6.199 0.235 0.3698 1.0435 -0.5236 40599TIP3 OH278370 1.613 7.247 4.777 -0.5497 0.6033 -0.3956 40599TIP3 H178371 1.691 7.275 4.824 0.3662 -2.2366 -0.0343 40599TIP3 H278372 1.540 7.286 4.825 0.5516 1.8019 0.3591 40600TIP3 OH278373 5.883 3.628 4.069 0.3519 -0.7436 0.0252 40600TIP3 H178374 5.944 3.563 4.105 -0.0433 -0.7431 0.7103 40600TIP3 H278375 5.842 3.667 4.146 -0.4386 -0.6711 -0.4235 40601TIP3 OH278376 10.351 11.617 13.192 0.6690 0.5895 0.0247 40601TIP3 H178377 10.354 11.560 13.116 1.2189 1.7925 -0.9055 40601TIP3 H278378 10.422 11.586 13.248 1.7089 1.0234 -0.9973 40602TIP3 OH278379 3.410 10.639 13.272 -0.5442 0.2379 0.2665 40602TIP3 H178380 3.352 10.565 13.292 0.0719 -0.1367 0.7464 40602TIP3 H278381 3.411 10.644 13.177 -0.5262 -0.4342 0.2275 40603TIP3 OH278382 10.064 6.411 2.251 -0.3195 0.0205 -0.5973 40603TIP3 H178383 9.988 6.453 2.211 1.0934 2.0030 -1.3668 40603TIP3 H278384 10.125 6.397 2.178 0.5077 -0.4878 0.1592 40604TIP3 OH278385 11.097 10.597 2.454 -0.5110 -0.1564 0.1119 40604TIP3 H178386 11.114 10.676 2.504 0.9852 -0.5533 0.2820 40604TIP3 H278387 11.146 10.609 2.373 2.1017 -2.0097 1.2684 40605TIP3 OH278388 10.489 6.952 1.498 -0.1596 0.3931 0.1664 40605TIP3 H178389 10.506 6.877 1.554 3.3740 0.4151 -0.6550 40605TIP3 H278390 10.561 7.012 1.515 -2.1418 3.0597 -0.2148 40606TIP3 OH278391 8.770 9.236 11.468 -0.0598 1.0536 -0.0594 40606TIP3 H178392 8.729 9.173 11.527 -0.2445 1.0449 -0.1963 40606TIP3 H278393 8.792 9.311 11.524 -1.3263 1.5433 -0.2021 40607TIP3 OH278394 11.201 9.224 12.840 -0.3528 0.3182 0.1037 40607TIP3 H178395 11.261 9.269 12.900 0.7552 0.3436 -0.9933 40607TIP3 H278396 11.218 9.263 12.755 -1.7407 0.1138 -0.2952 40608TIP3 OH278397 0.160 8.742 2.399 -0.0158 0.3183 -0.3959 40608TIP3 H178398 0.240 8.690 2.393 0.6570 1.3659 -0.8274 40608TIP3 H278399 0.148 8.757 2.493 -0.6082 -1.1506 -0.2046 40609TIP3 OH278400 2.096 6.433 5.320 -0.4902 0.0765 -0.2558 40609TIP3 H178401 2.008 6.410 5.350 0.2945 -1.7200 0.8560 40609TIP3 H278402 2.089 6.433 5.224 -1.9114 0.9908 -0.1807 40610TIP3 OH278403 8.389 7.222 1.947 0.3942 -0.1327 -0.2147 40610TIP3 H178404 8.359 7.178 1.867 1.6399 -0.0140 -0.7712 40610TIP3 H278405 8.357 7.311 1.939 0.6345 -0.0805 -0.6668 40611TIP3 OH278406 6.102 9.809 12.401 0.1938 0.1359 -0.2209 40611TIP3 H178407 6.169 9.741 12.400 -0.2709 -0.3724 1.0977 40611TIP3 H278408 6.049 9.792 12.323 0.4455 -0.6374 -0.2292 40612TIP3 OH278409 10.831 8.504 3.794 -0.1900 -0.1886 0.1854 40612TIP3 H178410 10.820 8.488 3.888 -2.9105 -1.3645 -0.2240 40612TIP3 H278411 10.855 8.419 3.758 0.5513 0.1940 -0.2488 40613TIP3 OH278412 5.154 3.280 0.127 0.4520 0.1873 -0.0263 40613TIP3 H178413 5.149 3.226 0.205 -2.1962 1.7103 0.9751 40613TIP3 H278414 5.144 3.218 0.054 -0.4859 -0.8989 0.9922 40614TIP3 OH278415 0.662 7.068 0.310 0.0040 0.2353 0.4829 40614TIP3 H178416 0.617 7.122 0.375 -0.8908 1.5761 -1.1428 40614TIP3 H278417 0.730 7.124 0.274 0.1387 -0.2769 -0.0959 40615TIP3 OH278418 8.756 7.218 3.972 0.2521 0.2421 0.3240 40615TIP3 H178419 8.738 7.302 4.014 -1.4486 -0.6967 1.6053 40615TIP3 H278420 8.679 7.200 3.918 0.3265 -0.7465 0.5216 40616TIP3 OH278421 2.160 7.172 1.812 0.0725 -0.1493 -0.2971 40616TIP3 H178422 2.249 7.138 1.824 -0.3199 -1.6688 -1.4234 40616TIP3 H278423 2.114 7.145 1.892 -0.0008 -1.6129 -0.7917 40617TIP3 OH278424 9.804 7.975 12.077 0.6290 -0.0051 0.8603 40617TIP3 H178425 9.722 7.963 12.125 -0.4343 0.2279 -0.8154 40617TIP3 H278426 9.816 7.893 12.028 -0.6272 1.2408 -1.7509 40618TIP3 OH278427 9.947 8.961 2.615 -0.0940 -0.0028 -0.7181 40618TIP3 H178428 9.901 8.895 2.666 -0.5574 -0.3075 -1.5068 40618TIP3 H278429 9.922 9.044 2.656 0.3177 -0.2962 0.1428 40619TIP3 OH278430 10.980 2.145 3.153 -0.1129 -0.3497 -0.3956 40619TIP3 H178431 11.001 2.199 3.076 1.9797 0.9851 1.0015 40619TIP3 H278432 10.944 2.065 3.117 2.8686 -0.7487 -2.9586 40620TIP3 OH278433 8.375 8.412 0.158 -0.1549 0.3440 0.2256 40620TIP3 H178434 8.310 8.414 0.088 -1.5469 2.6379 1.4917 40620TIP3 H278435 8.391 8.319 0.172 -2.0361 -0.2544 -1.1296 40621TIP3 OH278436 7.067 9.254 2.552 0.7049 0.2829 0.6179 40621TIP3 H178437 7.142 9.261 2.492 0.6256 1.7080 0.6563 40621TIP3 H278438 7.001 9.206 2.503 0.9926 0.6038 -0.0995 40622TIP3 OH278439 8.399 10.068 5.519 0.2471 -0.1435 -0.0973 40622TIP3 H178440 8.490 10.041 5.504 0.9518 1.5625 0.7704 40622TIP3 H278441 8.397 10.160 5.492 -0.8549 0.2475 1.2146 40623TIP3 OH278442 6.098 8.573 9.852 -0.5097 -0.1533 0.8575 40623TIP3 H178443 6.129 8.629 9.923 -0.5456 -0.0275 0.7737 40623TIP3 H278444 6.071 8.634 9.783 1.3644 -0.2956 -0.0655 40624TIP3 OH278445 5.041 3.801 13.050 0.5098 0.1546 0.1841 40624TIP3 H178446 5.053 3.896 13.048 -1.0142 0.3777 0.1877 40624TIP3 H278447 5.128 3.766 13.069 1.3019 1.4930 -0.7476 40625TIP3 OH278448 3.293 1.369 10.380 0.1390 0.1385 -0.4227 40625TIP3 H178449 3.205 1.359 10.346 0.2468 0.6995 -0.8724 40625TIP3 H278450 3.349 1.322 10.318 0.3862 1.5251 -1.2962 40626TIP3 OH278451 5.286 3.671 13.066 -0.6588 -0.1766 -0.5759 40626TIP3 H178452 5.265 3.634 12.980 -1.6020 -1.6462 0.2500 40626TIP3 H278453 5.361 3.620 13.096 0.8578 1.5539 -1.2604 40627TIP3 OH278454 3.293 4.554 1.434 0.3063 0.0833 0.5264 40627TIP3 H178455 3.243 4.588 1.360 1.8668 -1.0906 -1.1532 40627TIP3 H278456 3.257 4.599 1.510 -0.8086 1.9599 -1.0263 40628TIP3 OH278457 9.003 10.818 2.689 -0.5230 -0.0689 -0.2933 40628TIP3 H178458 9.062 10.758 2.735 1.4068 2.4153 0.7384 40628TIP3 H278459 8.927 10.826 2.746 -0.5513 -1.0512 -0.1752 40629TIP3 OH278460 7.869 4.202 3.598 0.2146 -0.1634 0.8441 40629TIP3 H178461 7.836 4.217 3.509 -0.3352 0.1656 1.0989 40629TIP3 H278462 7.929 4.275 3.614 -0.8485 0.6443 1.2971 40630TIP3 OH278463 11.110 11.402 2.440 0.2701 0.3415 0.1304 40630TIP3 H178464 11.031 11.427 2.391 -0.0965 0.0529 0.5633 40630TIP3 H278465 11.079 11.338 2.504 0.9269 -0.0771 0.0419 40631TIP3 OH278466 3.285 7.033 3.031 0.3056 0.7433 0.0618 40631TIP3 H178467 3.293 7.024 3.126 0.3565 -0.0636 -0.0067 40631TIP3 H278468 3.200 7.074 3.017 -0.4214 -0.5883 0.4093 40632TIP3 OH278469 10.579 3.318 11.920 -0.1346 -0.0723 -0.1017 40632TIP3 H178470 10.549 3.407 11.905 0.7930 0.2952 0.1632 40632TIP3 H278471 10.516 3.281 11.982 -0.4530 0.4311 -0.1193 40633TIP3 OH278472 8.949 6.665 12.278 0.0702 -0.2105 -0.6343 40633TIP3 H178473 8.988 6.713 12.351 -2.6042 -0.1225 0.8595 40633TIP3 H278474 8.960 6.722 12.202 1.1393 0.5977 0.1073 40634TIP3 OH278475 9.407 3.618 0.714 0.2113 -0.0838 -0.5366 40634TIP3 H178476 9.313 3.620 0.734 0.5786 1.8085 1.3812 40634TIP3 H278477 9.414 3.661 0.629 -0.7052 -0.9298 -1.0673 40635TIP3 OH278478 10.679 5.616 11.896 -0.4010 0.1693 0.1716 40635TIP3 H178479 10.677 5.712 11.895 0.2725 0.3768 3.8521 40635TIP3 H278480 10.590 5.591 11.921 -0.2698 -0.0808 0.3904 40636TIP3 OH278481 0.058 5.685 12.142 0.0509 -0.0501 0.3301 40636TIP3 H178482 0.059 5.589 12.141 2.3683 -0.1609 2.5636 40636TIP3 H278483 0.144 5.710 12.108 -1.3134 1.4193 -2.3621 40637TIP3 OH278484 6.970 0.864 3.695 -0.6022 -0.1157 -0.2877 40637TIP3 H178485 7.019 0.936 3.657 0.8159 -1.0639 -0.3472 40637TIP3 H278486 6.920 0.903 3.767 0.7143 0.7968 0.1555 40638TIP3 OH278487 11.548 10.587 0.020 0.0590 -0.1420 0.3497 40638TIP3 H178488 11.501 10.561 0.099 0.4189 -2.3817 -0.1086 40638TIP3 H278489 11.561 10.506 -0.028 3.8971 0.4119 0.1547 40639TIP3 OH278490 3.092 4.853 0.477 -0.6657 0.2670 0.1975 40639TIP3 H178491 3.038 4.924 0.443 -3.7080 -2.0716 -0.2966 40639TIP3 H278492 3.122 4.807 0.399 1.1886 0.8456 0.5156 40640TIP3 OH278493 6.007 2.125 3.395 -0.1360 -0.1317 0.3546 40640TIP3 H178494 5.985 2.126 3.301 -1.0204 0.6763 0.5564 40640TIP3 H278495 5.976 2.040 3.425 -0.9150 0.0714 0.1477 40641TIP3 OH278496 9.700 8.026 3.768 -0.1651 -0.0462 0.0052 40641TIP3 H178497 9.611 8.042 3.735 -0.0973 -3.5951 -2.3976 40641TIP3 H278498 9.756 8.081 3.715 -0.6387 -1.0014 -1.5507 40642TIP3 OH278499 8.673 2.592 9.936 0.6737 -0.0133 -0.4184 40642TIP3 H178500 8.596 2.552 9.977 1.2700 -1.7322 -0.8723 40642TIP3 H278501 8.674 2.556 9.847 1.0826 1.2955 -0.9631 40643TIP3 OH278502 9.840 0.636 11.620 0.3416 0.0795 -0.3069 40643TIP3 H178503 9.897 0.664 11.549 -2.6975 0.7893 -2.6845 40643TIP3 H278504 9.786 0.566 11.582 -2.5919 1.6767 0.6083 40644TIP3 OH278505 7.322 6.122 10.311 0.7628 0.4329 -0.0116 40644TIP3 H178506 7.356 6.042 10.270 1.9788 1.2665 -0.7157 40644TIP3 H278507 7.400 6.165 10.346 0.1353 1.3561 0.2774 40645TIP3 OH278508 7.352 6.327 1.420 -0.0123 0.1445 -0.4048 40645TIP3 H178509 7.444 6.311 1.442 0.2441 0.1992 -1.4043 40645TIP3 H278510 7.309 6.242 1.432 0.4194 -0.1835 -1.1625 40646TIP3 OH278511 9.420 0.197 12.640 -0.2923 0.1824 -0.9210 40646TIP3 H178512 9.463 0.241 12.713 -0.0212 0.0296 -0.9894 40646TIP3 H278513 9.485 0.195 12.570 -0.6371 0.5723 -1.2661 40647TIP3 OH278514 1.906 7.016 5.571 0.1649 -0.4740 -0.1673 40647TIP3 H178515 1.914 6.946 5.636 -0.3394 0.5666 1.0695 40647TIP3 H278516 1.819 7.003 5.534 0.6013 -1.3017 -0.9426 40648TIP3 OH278517 5.688 5.352 0.686 0.5013 -0.1837 0.0727 40648TIP3 H178518 5.758 5.394 0.737 2.6928 -0.3403 -2.5621 40648TIP3 H278519 5.618 5.417 0.682 0.5488 0.0950 2.5727 40649TIP3 OH278520 0.478 8.283 0.296 0.5469 0.3804 -0.0109 40649TIP3 H178521 0.547 8.232 0.338 -1.0115 0.0036 2.2962 40649TIP3 H278522 0.453 8.232 0.219 0.9711 -0.8383 0.6431 40650TIP3 OH278523 10.919 7.749 3.355 0.5696 0.1890 -0.0247 40650TIP3 H178524 10.916 7.670 3.301 1.5615 0.6094 -0.7146 40650TIP3 H278525 10.827 7.773 3.367 0.2683 -1.0006 0.1014 40651TIP3 OH278526 3.994 8.259 11.220 0.1910 0.2477 -1.0510 40651TIP3 H178527 3.919 8.292 11.170 -1.3840 -0.9958 0.3857 40651TIP3 H278528 4.010 8.172 11.185 0.1511 0.0182 -0.5056 40652TIP3 OH278529 1.161 2.269 0.159 0.5764 0.1784 -0.1420 40652TIP3 H178530 1.212 2.196 0.194 -1.9758 -1.3808 0.5363 40652TIP3 H278531 1.082 2.229 0.123 -0.0988 2.4551 -1.3999 40653TIP3 OH278532 4.381 8.381 3.608 -0.4739 0.2766 0.1605 40653TIP3 H178533 4.389 8.403 3.700 -0.0112 -1.7729 0.6577 40653TIP3 H278534 4.299 8.330 3.602 1.0211 -2.3196 0.1078 40654TIP3 OH278535 10.391 4.703 10.619 -0.0617 -0.4516 0.1353 40654TIP3 H178536 10.396 4.680 10.526 -2.1775 -1.9736 0.3272 40654TIP3 H278537 10.303 4.737 10.631 -0.7292 -2.5566 1.9878 40655TIP3 OH278538 10.223 0.649 1.555 -0.1886 0.5912 0.0911 40655TIP3 H178539 10.261 0.715 1.497 2.0698 -0.6060 0.0946 40655TIP3 H278540 10.207 0.695 1.637 -0.2825 1.5129 -0.4300 40656TIP3 OH278541 1.023 7.652 11.660 0.4460 0.0141 0.4776 40656TIP3 H178542 1.088 7.632 11.593 -0.2924 0.0797 -0.2729 40656TIP3 H278543 1.072 7.695 11.730 0.8304 2.3366 -1.1445 40657TIP3 OH278544 9.293 7.929 11.290 -0.0278 -0.2215 -0.0830 40657TIP3 H178545 9.319 7.841 11.318 -0.8341 -1.1452 -2.0121 40657TIP3 H278546 9.197 7.924 11.285 -0.2787 1.4799 1.8820 40658TIP3 OH278547 8.439 7.745 4.197 -0.4146 -0.1748 -0.0857 40658TIP3 H178548 8.446 7.815 4.263 -1.4615 -1.2477 1.2203 40658TIP3 H278549 8.519 7.694 4.208 0.2420 0.6308 -0.8840 40659TIP3 OH278550 1.434 8.776 4.226 0.3474 0.2500 0.0719 40659TIP3 H178551 1.495 8.792 4.298 -0.1853 -0.2708 0.6452 40659TIP3 H278552 1.349 8.802 4.260 0.3195 1.6440 -0.9577 40660TIP3 OH278553 1.888 8.468 11.858 -0.6796 0.1342 0.5443 40660TIP3 H178554 1.836 8.419 11.795 -0.8851 -2.5109 2.5767 40660TIP3 H278555 1.877 8.560 11.833 -0.3603 -0.7490 -3.4523 40661TIP3 OH278556 8.890 0.926 2.877 0.9654 0.0636 0.2228 40661TIP3 H178557 8.830 0.993 2.910 0.6289 -0.5268 0.8393 40661TIP3 H278558 8.977 0.963 2.891 0.7672 0.7001 -0.1799 40662TIP3 OH278559 10.052 11.440 0.530 -0.3591 -0.0073 0.0342 40662TIP3 H178560 9.999 11.389 0.592 0.3538 -1.6268 -0.6240 40662TIP3 H278561 10.077 11.518 0.579 -1.4280 -0.3146 1.1312 40663TIP3 OH278562 1.879 2.733 11.470 0.3595 0.0244 0.6767 40663TIP3 H178563 1.951 2.795 11.475 -0.6444 1.3796 -0.6685 40663TIP3 H278564 1.920 2.651 11.442 1.3817 0.7644 -0.0693 40664TIP3 OH278565 1.663 6.265 1.586 -0.2535 0.1321 -0.7082 40664TIP3 H178566 1.743 6.296 1.628 -2.0200 1.6267 1.8234 40664TIP3 H278567 1.598 6.263 1.657 -2.5069 -0.9324 -2.6625 40665TIP3 OH278568 11.320 7.757 4.645 0.2107 0.1513 -0.3073 40665TIP3 H178569 11.343 7.665 4.661 0.4696 0.2515 -0.0935 40665TIP3 H278570 11.404 7.802 4.644 0.0989 0.3560 -0.6199 40666TIP3 OH278571 10.857 4.671 4.863 -0.3450 -0.7631 -0.2152 40666TIP3 H178572 10.809 4.609 4.918 0.5597 0.2747 1.8356 40666TIP3 H278573 10.927 4.704 4.919 1.5749 -0.7390 -2.4744 40667TIP3 OH278574 0.468 6.173 0.620 0.5628 -0.2163 -0.0700 40667TIP3 H178575 0.504 6.085 0.634 1.1468 0.1363 0.7738 40667TIP3 H278576 0.468 6.185 0.525 -0.9516 -1.6938 -0.2956 40668TIP3 OH278577 -0.017 10.917 3.695 -0.2240 0.5481 -0.3844 40668TIP3 H178578 0.029 10.901 3.778 0.0634 -0.7572 -0.7778 40668TIP3 H278579 0.014 10.848 3.637 -1.2287 0.8159 -1.2582 40669TIP3 OH278580 9.275 3.605 2.075 -0.3329 0.3365 -0.3224 40669TIP3 H178581 9.226 3.537 2.121 -1.1330 0.2737 -1.2474 40669TIP3 H278582 9.221 3.684 2.084 -0.2379 0.4454 -0.7124 40670TIP3 OH278583 7.867 7.933 3.780 0.1608 0.1720 0.0398 40670TIP3 H178584 7.939 7.871 3.775 0.3265 0.2452 1.2261 40670TIP3 H278585 7.791 7.879 3.802 -0.1965 0.0768 -1.3296 40671TIP3 OH278586 11.566 10.186 3.619 -0.4140 -0.0501 -0.0926 40671TIP3 H178587 11.553 10.259 3.680 -2.3744 -0.7455 0.3922 40671TIP3 H278588 11.549 10.108 3.671 0.2204 -0.7858 -0.9671 40672TIP3 OH278589 9.942 7.510 2.569 -0.3317 0.5316 -0.1407 40672TIP3 H178590 10.000 7.488 2.496 1.4308 -3.0955 2.0652 40672TIP3 H278591 9.999 7.552 2.633 -1.5310 2.3190 -0.1822 40673TIP3 OH278592 2.844 8.039 13.524 0.1856 -0.0345 0.4154 40673TIP3 H178593 2.830 8.089 13.443 0.4226 0.0131 0.4039 40673TIP3 H278594 2.756 8.014 13.552 0.0198 0.7647 0.6563 40674TIP3 OH278595 9.673 9.630 12.390 -0.0689 -0.1648 -0.3160 40674TIP3 H178596 9.766 9.611 12.400 -0.6098 -3.3325 -0.2108 40674TIP3 H278597 9.657 9.624 12.296 -0.1148 0.7875 -0.3765 40675TIP3 OH278598 11.239 2.699 2.722 -0.8471 -0.2500 -0.3252 40675TIP3 H178599 11.151 2.662 2.734 -1.4711 0.6960 -1.7077 40675TIP3 H278600 11.298 2.625 2.733 -1.8184 -0.9287 0.5026 40676TIP3 OH278601 7.232 9.797 13.282 0.1258 -0.0216 0.4093 40676TIP3 H178602 7.326 9.778 13.272 0.6813 2.4514 0.2733 40676TIP3 H278603 7.190 9.751 13.210 1.5035 0.3751 -0.7011 40677TIP3 OH278604 7.228 0.367 3.950 -0.0858 0.3429 -0.5627 40677TIP3 H178605 7.288 0.434 3.983 0.1507 -0.2321 0.2089 40677TIP3 H278606 7.272 0.284 3.968 -0.4571 -0.0312 -1.3369 40678TIP3 OH278607 9.922 5.693 0.145 0.2228 0.3598 0.2708 40678TIP3 H178608 9.859 5.708 0.074 1.1391 2.2041 -0.2189 40678TIP3 H278609 9.882 5.736 0.221 -0.2711 -0.7086 0.6352 40679TIP3 OH278610 3.290 6.392 3.880 0.3291 -0.0878 -0.0964 40679TIP3 H178611 3.295 6.322 3.945 0.6964 0.8719 0.9487 40679TIP3 H278612 3.212 6.443 3.905 -0.6452 -0.7740 -1.5624 40680TIP3 OH278613 1.103 9.682 3.971 -0.1808 -0.1375 1.0341 40680TIP3 H178614 1.180 9.647 4.016 0.5353 0.7956 0.5947 40680TIP3 H278615 1.091 9.625 3.896 0.9772 0.5077 0.3191 40681TIP3 OH278616 10.826 9.531 4.704 0.1713 -0.2478 0.0613 40681TIP3 H178617 10.792 9.519 4.793 -0.4590 1.5203 0.1022 40681TIP3 H278618 10.887 9.605 4.712 0.2304 -0.1760 -0.9403 40682TIP3 OH278619 10.027 0.690 11.407 0.4285 -0.6093 -0.7297 40682TIP3 H178620 10.108 0.641 11.422 1.0510 -0.0724 -2.2105 40682TIP3 H278621 10.055 0.779 11.391 -0.7092 0.4032 2.1656 40683TIP3 OH278622 0.429 9.293 2.657 -0.1701 -0.5457 0.0672 40683TIP3 H178623 0.355 9.232 2.658 -0.0208 -0.7280 0.1043 40683TIP3 H278624 0.500 9.244 2.698 0.1923 -0.6583 -0.6771 40684TIP3 OH278625 0.441 8.895 3.053 -0.0154 -0.1790 -0.3035 40684TIP3 H178626 0.535 8.912 3.043 -0.0259 -0.1445 -0.3445 40684TIP3 H278627 0.404 8.978 3.083 -0.2385 0.2100 -1.5996 40685TIP3 OH278628 10.887 1.139 0.342 0.5950 -0.6439 -0.2043 40685TIP3 H178629 10.905 1.048 0.368 0.1760 -1.2082 -1.8004 40685TIP3 H278630 10.941 1.191 0.402 0.3193 -1.8989 1.2065 40686TIP3 OH278631 4.162 5.343 3.519 -0.3517 -0.3252 -0.4264 40686TIP3 H178632 4.137 5.417 3.464 -0.7140 -0.2236 -0.1315 40686TIP3 H278633 4.246 5.315 3.485 -0.3965 -0.0230 -0.7905 40687TIP3 OH278634 2.046 5.778 2.666 -0.1805 0.1244 -0.9946 40687TIP3 H178635 1.962 5.774 2.621 -0.5048 0.9191 -0.4690 40687TIP3 H278636 2.073 5.686 2.675 -1.1830 -0.1586 -0.8041 40688TIP3 OH278637 10.272 10.220 0.313 -0.2678 -0.1403 0.0317 40688TIP3 H178638 10.299 10.187 0.398 1.4874 1.7824 0.3081 40688TIP3 H278639 10.316 10.305 0.305 -0.1466 -0.3684 -2.9041 40689TIP3 OH278640 3.597 5.629 2.081 -0.1135 0.1314 0.3786 40689TIP3 H178641 3.572 5.660 1.994 0.2934 -1.0454 -0.1799 40689TIP3 H278642 3.678 5.675 2.101 0.9517 -1.1581 -0.8119 40690TIP3 OH278643 0.007 9.279 1.079 -0.3064 -0.6350 0.8569 40690TIP3 H178644 -0.002 9.228 0.999 0.7456 3.0185 -1.8494 40690TIP3 H278645 0.102 9.291 1.089 -0.3748 -1.4450 3.0302 40691TIP3 OH278646 1.685 5.859 3.977 -0.2523 0.4023 -0.4050 40691TIP3 H178647 1.611 5.903 3.933 -0.0056 2.7075 1.2970 40691TIP3 H278648 1.747 5.930 3.994 -0.6173 -0.0982 4.2082 40692TIP3 OH278649 2.527 2.677 0.489 0.0367 -0.5573 0.7004 40692TIP3 H178650 2.562 2.597 0.450 0.2312 -0.1901 0.1152 40692TIP3 H278651 2.486 2.723 0.416 2.6826 1.4236 0.3207 40693TIP3 OH278652 11.626 0.582 1.819 -0.7482 -0.2589 -0.6844 40693TIP3 H178653 11.685 0.570 1.894 -0.2350 1.3712 -0.7944 40693TIP3 H278654 11.541 0.550 1.849 -0.3111 -0.5776 0.2349 40694TIP3 OH278655 11.496 9.646 3.421 -0.5227 0.0664 -0.0645 40694TIP3 H178656 11.414 9.667 3.466 -0.7319 -0.5432 -0.1523 40694TIP3 H278657 11.506 9.716 3.356 -1.5638 -0.4711 -0.8186 40695TIP3 OH278658 10.093 1.501 0.565 0.6427 -0.1160 0.6137 40695TIP3 H178659 10.019 1.555 0.592 -1.2381 -0.6502 -2.9091 40695TIP3 H278660 10.099 1.434 0.633 -1.6948 0.3221 1.3454 40696TIP3 OH278661 11.629 1.548 2.180 -0.2041 0.2591 -0.2935 40696TIP3 H178662 11.542 1.551 2.141 0.1357 0.2376 -1.0641 40696TIP3 H278663 11.614 1.519 2.270 -0.9858 0.2119 -0.4339 40697TIP3 OH278664 1.125 0.285 13.372 -0.0863 -0.3245 -0.2161 40697TIP3 H178665 1.211 0.324 13.356 -0.1097 0.5201 1.4745 40697TIP3 H278666 1.065 0.334 13.315 0.3001 0.2395 -0.1449 40698TIP3 OH278667 9.616 0.549 2.304 0.0908 0.1476 0.1949 40698TIP3 H178668 9.592 0.591 2.387 -1.5176 -2.1276 0.9480 40698TIP3 H278669 9.712 0.548 2.306 0.0960 0.2367 1.9920 40699TIP3 OH278670 6.165 3.798 3.164 -0.3964 0.2156 0.4008 40699TIP3 H178671 6.085 3.848 3.183 -0.9798 -0.7730 0.6425 40699TIP3 H278672 6.135 3.707 3.157 0.2787 0.1110 -2.1688 40700TIP3 OH278673 9.464 2.601 4.609 0.1628 0.3109 -0.5364 40700TIP3 H178674 9.470 2.554 4.693 0.0324 1.0918 -0.0861 40700TIP3 H278675 9.535 2.665 4.612 0.1888 0.3120 -1.0517 40701TIP3 OH278676 0.471 5.530 11.466 -0.1670 0.5779 0.3406 40701TIP3 H178677 0.520 5.475 11.528 0.9225 -1.1336 -1.9033 40701TIP3 H278678 0.475 5.618 11.504 2.9765 0.1625 1.2581 40702TIP3 OH278679 3.714 5.736 3.535 0.2951 -0.0720 -0.1717 40702TIP3 H178680 3.787 5.729 3.473 1.4794 -1.3880 1.2770 40702TIP3 H278681 3.636 5.742 3.480 1.4968 2.5167 -1.8075 40703TIP3 OH278682 10.670 9.953 1.239 0.9128 0.4831 0.4289 40703TIP3 H178683 10.728 10.027 1.222 0.3962 0.5297 -1.3436 40703TIP3 H278684 10.587 9.976 1.197 0.4732 -0.7468 0.5550 40704TIP3 OH278685 11.124 8.705 2.907 -0.4352 0.1492 -0.0943 40704TIP3 H178686 11.179 8.653 2.965 -0.7086 0.2467 0.2533 40704TIP3 H278687 11.185 8.766 2.865 -0.2219 0.0124 0.0148 40705TIP3 OH278688 10.442 3.033 2.617 -0.5979 -0.0074 -0.2552 40705TIP3 H178689 10.480 2.945 2.625 -0.0479 0.2747 0.3486 40705TIP3 H278690 10.353 3.024 2.649 -0.7060 -0.4526 -0.6707 40706TIP3 OH278691 11.334 6.889 0.946 -0.3208 0.2980 0.1021 40706TIP3 H178692 11.350 6.799 0.973 0.0135 0.7060 1.3422 40706TIP3 H278693 11.243 6.891 0.919 -0.3001 -0.4278 -0.0330 40707TIP3 OH278694 3.053 4.081 12.726 0.5004 -0.2414 -0.4354 40707TIP3 H178695 2.967 4.068 12.765 0.8221 -1.0168 0.0348 40707TIP3 H278696 3.114 4.041 12.788 0.9350 -2.4647 -2.1928 40708TIP3 OH278697 1.499 9.886 5.284 -0.0194 0.1188 0.8111 40708TIP3 H178698 1.475 9.977 5.301 -0.7780 -0.2734 1.9035 40708TIP3 H278699 1.416 9.841 5.270 0.3929 -0.2435 -0.7484 40709TIP3 OH278700 3.728 3.611 3.932 -0.4568 0.0721 -0.4859 40709TIP3 H178701 3.798 3.587 3.871 0.0057 -0.9958 0.4319 40709TIP3 H278702 3.771 3.616 4.018 -1.2716 0.6472 -0.0951 40710TIP3 OH278703 11.568 5.638 1.288 -0.0607 -0.4484 -0.2273 40710TIP3 H178704 11.573 5.588 1.369 -2.4018 0.1782 0.3691 40710TIP3 H278705 11.659 5.662 1.269 0.4072 1.3141 3.4373 40711TIP3 OH278706 10.543 5.191 4.886 0.2819 0.1544 0.3448 40711TIP3 H178707 10.482 5.157 4.951 0.3655 -0.2230 0.2272 40711TIP3 H278708 10.567 5.278 4.919 -0.9292 0.6499 0.0011 40712TIP3 OH278709 8.565 5.709 3.209 0.5491 0.1012 0.4209 40712TIP3 H178710 8.514 5.685 3.286 0.1180 -0.8886 -0.1638 40712TIP3 H278711 8.602 5.627 3.177 -1.9452 -0.1267 -2.3350 40713TIP3 OH278712 11.067 2.495 0.739 -0.5293 -0.1099 -0.5742 40713TIP3 H178713 11.103 2.496 0.828 -1.5248 -0.1066 -0.1605 40713TIP3 H278714 11.034 2.406 0.728 1.1669 -0.6542 -1.6123 40714TIP3 OH278715 8.706 1.894 0.688 0.4655 0.6437 0.3589 40714TIP3 H178716 8.765 1.866 0.758 0.3936 0.2803 0.2736 40714TIP3 H278717 8.726 1.836 0.615 0.0817 0.5989 0.2892 40715TIP3 OH278718 1.497 8.739 1.872 -0.0680 0.0422 0.8175 40715TIP3 H178719 1.580 8.694 1.855 -0.5301 0.2775 -2.9111 40715TIP3 H278720 1.464 8.700 1.953 1.7521 -2.9939 0.2252 40716TIP3 OH278721 10.328 7.052 3.462 -0.5350 0.2267 0.0569 40716TIP3 H178722 10.256 7.046 3.398 -0.4043 -1.4611 0.0400 40716TIP3 H278723 10.298 7.000 3.537 1.3232 -1.9955 -0.6248 40717TIP3 OH278724 3.770 8.429 4.981 -0.2283 0.0167 0.5600 40717TIP3 H178725 3.761 8.462 4.892 -1.2177 -1.8350 -0.0890 40717TIP3 H278726 3.834 8.487 5.023 0.8450 0.4522 -1.5743 40718TIP3 OH278727 11.328 10.628 0.638 -0.2698 0.3104 0.4969 40718TIP3 H178728 11.267 10.581 0.694 -0.0380 -2.3565 -1.2998 40718TIP3 H278729 11.397 10.565 0.620 0.6303 1.7013 -1.2667 40719TIP3 OH278730 9.386 10.905 2.203 -0.3426 0.4261 -0.1079 40719TIP3 H178731 9.393 10.812 2.225 2.7498 0.4107 -0.6717 40719TIP3 H278732 9.384 10.950 2.287 0.8617 -0.0805 0.2123 40720TIP3 OH278733 10.199 2.619 10.182 0.2631 -0.0326 -0.4057 40720TIP3 H178734 10.132 2.625 10.250 1.7068 -3.6286 1.6242 40720TIP3 H278735 10.150 2.619 10.100 -2.3206 -2.4029 0.9749 40721TIP3 OH278736 11.386 1.971 0.880 0.2155 0.0351 0.4315 40721TIP3 H178737 11.343 1.892 0.914 0.1545 -0.3628 -0.5399 40721TIP3 H278738 11.334 2.044 0.915 0.4200 -0.3268 1.5472 40722TIP3 OH278739 9.699 6.553 3.309 0.0040 -0.1989 -0.6602 40722TIP3 H178740 9.735 6.635 3.345 -0.9514 -0.0631 0.0035 40722TIP3 H278741 9.677 6.575 3.219 -0.8054 0.4667 -0.3150 40723TIP3 OH278742 9.520 10.676 1.483 -0.2386 0.3793 -0.0162 40723TIP3 H178743 9.545 10.765 1.459 0.7298 0.0342 -0.3339 40723TIP3 H278744 9.586 10.648 1.547 0.1958 -0.5518 -0.8507 40724TIP3 OH278745 0.868 2.012 0.935 -0.2221 -0.4092 -0.0631 40724TIP3 H178746 0.837 1.951 0.867 -0.2031 -0.3882 -0.0905 40724TIP3 H278747 0.794 2.021 0.995 -0.4799 0.1186 -0.4584 40725TIP3 OH278748 7.530 9.220 10.568 0.0037 0.4261 -0.2020 40725TIP3 H178749 7.440 9.188 10.573 -0.4470 1.6550 -0.1499 40725TIP3 H278750 7.548 9.254 10.656 0.4824 0.3070 -0.2496 40726TIP3 OH278751 0.986 9.151 13.024 -0.1729 -0.1250 -0.2465 40726TIP3 H178752 1.052 9.153 13.093 -0.5192 0.5864 0.0670 40726TIP3 H278753 0.963 9.242 13.010 0.2020 -0.2217 -1.6051 40727TIP3 OH278754 7.674 8.814 3.498 0.1473 0.1888 0.0653 40727TIP3 H178755 7.644 8.732 3.537 -1.2163 0.5096 -0.2479 40727TIP3 H278756 7.596 8.851 3.456 0.5382 2.0236 0.8506 40728TIP3 OH278757 1.370 8.370 2.329 -0.5080 -1.0718 0.6030 40728TIP3 H178758 1.293 8.408 2.288 1.2500 0.3034 -1.6683 40728TIP3 H278759 1.388 8.426 2.404 -0.2318 0.2492 -0.4186 40729TIP3 OH278760 0.578 3.641 0.764 -0.1731 0.0200 0.0553 40729TIP3 H178761 0.534 3.666 0.683 1.2149 0.4527 -0.5900 40729TIP3 H278762 0.655 3.591 0.736 -0.6085 -1.3874 1.1793 40730TIP3 OH278763 6.999 9.688 2.593 0.2294 0.6932 -0.1619 40730TIP3 H178764 6.968 9.767 2.548 -2.1960 0.2162 0.5524 40730TIP3 H278765 6.949 9.686 2.674 0.8779 -1.1477 0.2272 40731TIP3 OH278766 8.962 6.890 2.849 0.0061 0.7534 -0.1553 40731TIP3 H178767 9.001 6.865 2.932 1.3904 -0.9721 -1.2445 40731TIP3 H278768 8.869 6.869 2.859 0.3941 -0.8723 0.4887 40732TIP3 OH278769 10.962 9.179 2.759 0.4627 0.6553 -0.1904 40732TIP3 H178770 10.990 9.155 2.847 -1.2211 -0.3282 0.1257 40732TIP3 H278771 10.883 9.231 2.773 -1.4371 -1.8072 -1.1350 40733TIP3 OH278772 7.663 0.480 2.091 -0.2460 0.3162 0.1954 40733TIP3 H178773 7.725 0.535 2.139 -0.2822 0.6596 -0.1433 40733TIP3 H278774 7.577 0.514 2.115 -0.2359 1.1841 -0.9136 40734TIP3 OH278775 0.338 2.058 3.822 0.2859 -0.2699 -0.1294 40734TIP3 H178776 0.286 2.089 3.748 -1.4630 -1.2952 0.6191 40734TIP3 H278777 0.342 1.963 3.810 0.5099 -0.3778 0.7626 40735TIP3 OH278778 6.410 7.809 2.076 0.2020 0.3357 -0.5218 40735TIP3 H178779 6.380 7.740 2.017 1.5134 -0.4080 -0.3572 40735TIP3 H278780 6.357 7.885 2.053 -0.3082 -0.3377 -1.6608 40736TIP3 OH278781 2.540 11.024 3.073 -0.1731 0.2614 -0.3558 40736TIP3 H178782 2.466 11.054 3.126 -0.2744 1.7835 -1.3047 40736TIP3 H278783 2.528 11.068 2.988 2.1743 1.1134 -0.3135 40737TIP3 OH278784 1.993 9.424 1.686 0.7011 0.0472 0.1373 40737TIP3 H178785 2.070 9.417 1.629 0.2717 1.7800 -0.7072 40737TIP3 H278786 1.963 9.333 1.696 0.1263 -0.3144 -3.3911 40738TIP3 OH278787 8.265 2.331 9.654 0.0938 -0.2834 -0.1720 40738TIP3 H178788 8.195 2.266 9.655 0.5168 -0.7454 1.4160 40738TIP3 H278789 8.311 2.315 9.571 -0.4954 -1.2525 -0.3303 40739TIP3 OH278790 11.148 1.506 0.850 -0.0388 0.0685 0.3257 40739TIP3 H178791 11.091 1.550 0.787 0.9713 0.0337 -0.6461 40739TIP3 H278792 11.094 1.437 0.887 -1.0263 0.8666 0.4042 40740TIP3 OH278793 8.621 0.430 2.610 0.6327 0.3136 -0.2131 40740TIP3 H178794 8.652 0.357 2.663 -0.5802 -0.2126 -0.1948 40740TIP3 H278795 8.584 0.491 2.674 0.6964 0.4598 -0.3151 40741TIP3 OH278796 0.989 0.900 4.349 -0.1046 -0.1605 -0.1922 40741TIP3 H178797 0.964 0.919 4.440 2.3200 0.7519 0.3578 40741TIP3 H278798 0.999 0.805 4.346 1.4510 -0.0729 1.0119 40742TIP3 OH278799 0.260 8.130 3.597 0.4862 -0.7072 -0.5098 40742TIP3 H178800 0.230 8.219 3.616 -0.8026 -1.0270 -0.9315 40742TIP3 H278801 0.251 8.083 3.680 -1.0068 -1.0017 -0.8094 40743TIP3 OH278802 7.190 0.125 2.489 -0.6625 0.4172 0.5959 40743TIP3 H178803 7.215 0.188 2.556 -0.5499 0.3442 0.6229 40743TIP3 H278804 7.159 0.049 2.538 1.6047 -0.5655 0.6315 40744TIP3 OH278805 7.164 9.987 1.620 0.2609 0.6689 0.3678 40744TIP3 H178806 7.225 9.958 1.552 1.6952 1.0689 1.4405 40744TIP3 H278807 7.127 9.906 1.654 0.4977 0.3916 -0.0183 40745TIP3 OH278808 4.472 10.550 3.674 -0.5860 -0.8247 -0.3397 40745TIP3 H178809 4.521 10.524 3.597 -1.6747 0.7957 -1.6563 40745TIP3 H278810 4.387 10.506 3.665 -0.7734 -0.5093 -0.1631 40746TIP3 OH278811 10.399 8.273 0.176 -0.1601 -0.5603 1.0928 40746TIP3 H178812 10.435 8.213 0.241 -0.6128 -3.2970 -1.0030 40746TIP3 H278813 10.460 8.267 0.102 -0.6547 0.9847 0.5145 40747TIP3 OH278814 3.448 6.884 1.538 -0.1484 -0.4102 0.3037 40747TIP3 H178815 3.388 6.828 1.588 -1.9029 1.5596 0.5582 40747TIP3 H278816 3.482 6.947 1.603 -1.0301 1.0380 -0.5823 40748TIP3 OH278817 9.065 11.147 3.504 0.0534 -0.0713 0.4904 40748TIP3 H178818 9.075 11.076 3.567 4.4293 -1.6791 -1.6555 40748TIP3 H278819 9.015 11.108 3.431 -0.2557 0.0721 0.6224 40749TIP3 OH278820 4.681 7.091 3.938 0.2250 -0.1109 -0.1288 40749TIP3 H178821 4.645 7.177 3.918 1.6288 0.0983 -2.0750 40749TIP3 H278822 4.776 7.102 3.930 0.5668 -1.3984 1.5735 40750TIP3 OH278823 5.310 11.341 2.512 -0.2622 -0.3161 -0.1805 40750TIP3 H178824 5.362 11.412 2.473 -0.2311 -0.1271 0.2043 40750TIP3 H278825 5.376 11.278 2.541 -0.3173 -0.9749 -1.3973 40751TIP3 OH278826 10.717 10.652 2.838 -0.0944 0.0285 0.3568 40751TIP3 H178827 10.733 10.745 2.853 -0.6426 -0.0971 1.8392 40751TIP3 H278828 10.626 10.648 2.806 0.7021 0.1873 -2.1736 40752TIP3 OH278829 0.116 7.982 4.146 0.0305 0.2554 0.0859 40752TIP3 H178830 0.053 8.045 4.112 -0.5242 -1.0932 -1.5658 40752TIP3 H278831 0.106 7.905 4.089 -0.2778 -1.8448 2.7516 40753TIP3 OH278832 10.739 9.292 4.602 -0.5529 -0.1505 1.1711 40753TIP3 H178833 10.764 9.380 4.631 2.7352 -1.0116 1.3510 40753TIP3 H278834 10.733 9.241 4.682 -2.1093 -0.2134 1.0410 40754TIP3 OH278835 10.557 8.951 3.228 -0.4226 0.4996 0.2140 40754TIP3 H178836 10.597 8.911 3.151 -1.6813 -0.2071 -0.1016 40754TIP3 H278837 10.467 8.970 3.201 0.1180 3.7718 0.2840 40755TIP3 OH278838 6.713 6.713 10.690 -0.3103 -0.3518 -0.5138 40755TIP3 H178839 6.754 6.706 10.776 0.0537 2.2852 -0.4180 40755TIP3 H278840 6.635 6.766 10.704 -0.3769 -0.0829 -1.7532 40756TIP3 OH278841 6.588 1.804 13.578 -0.9816 -0.0970 -0.7739 40756TIP3 H178842 6.642 1.824 13.501 -1.7528 -1.3640 -1.6791 40756TIP3 H278843 6.514 1.754 13.543 -2.3307 0.8860 0.5432 40757TIP3 OH278844 4.390 5.845 2.602 0.2580 -0.1750 0.3620 40757TIP3 H178845 4.473 5.797 2.594 0.9914 1.1838 -0.4786 40757TIP3 H278846 4.359 5.823 2.690 0.3675 -2.4404 -0.0950 40758TIP3 OH278847 8.199 5.299 3.826 -0.2790 0.3932 -0.0662 40758TIP3 H178848 8.135 5.349 3.876 1.1072 1.6830 0.4901 40758TIP3 H278849 8.281 5.310 3.874 0.6078 -0.2608 -1.3660 40759TIP3 OH278850 7.370 0.120 12.620 0.7535 0.0157 0.0958 40759TIP3 H178851 7.308 0.193 12.619 1.4664 0.6298 -0.9032 40759TIP3 H278852 7.443 0.152 12.674 1.2361 0.2083 -0.6506 40760TIP3 OH278853 11.414 6.287 2.180 0.7323 0.1231 -0.3544 40760TIP3 H178854 11.492 6.270 2.234 0.3950 -1.1778 -0.2609 40760TIP3 H278855 11.369 6.203 2.176 -1.7219 1.2578 1.2263 40761TIP3 OH278856 10.327 0.181 1.578 -0.4746 0.0682 0.4442 40761TIP3 H178857 10.361 0.258 1.534 0.6807 -0.8162 -0.2567 40761TIP3 H278858 10.247 0.160 1.530 1.2562 -1.4522 -1.9919 40762TIP3 OH278859 2.694 2.928 4.254 -0.0576 0.1889 -0.3574 40762TIP3 H178860 2.603 2.928 4.227 0.3563 -0.8644 -1.8605 40762TIP3 H278861 2.738 2.988 4.193 0.3435 0.3390 0.0681 40763TIP3 OH278862 4.161 10.777 13.021 0.1983 -0.3089 -0.1503 40763TIP3 H178863 4.200 10.693 12.997 2.1584 0.4181 0.2726 40763TIP3 H278864 4.067 10.763 13.016 0.4406 -2.8836 1.0438 40764TIP3 OH278865 5.923 8.536 3.917 -0.3329 -0.5332 0.5938 40764TIP3 H178866 5.959 8.481 3.987 0.5546 -1.3178 -0.4411 40764TIP3 H278867 5.931 8.625 3.950 -1.1319 -0.9415 2.0185 40765TIP3 OH278868 11.201 5.893 0.766 -0.2293 -0.7458 -0.2385 40765TIP3 H178869 11.270 5.954 0.738 -1.6380 1.5280 0.8851 40765TIP3 H278870 11.248 5.815 0.794 1.9542 0.8153 0.7444 40766TIP3 OH278871 7.054 2.090 4.080 0.3440 0.4663 0.1544 40766TIP3 H178872 7.136 2.056 4.045 0.6117 -0.8256 1.8978 40766TIP3 H278873 6.987 2.059 4.019 1.0657 1.0423 -0.9633 40767TIP3 OH278874 5.892 4.365 3.093 -0.5660 0.2419 -0.2020 40767TIP3 H178875 5.890 4.447 3.142 0.1365 0.3418 -0.3296 40767TIP3 H278876 5.981 4.359 3.059 -0.5374 -0.6919 -0.0009 40768TIP3 OH278877 11.578 4.954 2.548 0.0283 -0.5295 -0.4916 40768TIP3 H178878 11.570 5.049 2.563 -3.2934 -0.7292 -0.1687 40768TIP3 H278879 11.672 4.936 2.554 0.5795 2.3917 1.6118 40769TIP3 OH278880 2.321 9.651 1.368 -0.0849 -0.3245 0.2482 40769TIP3 H178881 2.299 9.693 1.285 0.1310 -0.4939 0.1060 40769TIP3 H278882 2.237 9.643 1.413 -0.2939 -0.8330 -0.2295 40770TIP3 OH278883 2.896 2.240 12.607 0.0859 0.0085 0.7417 40770TIP3 H178884 2.860 2.202 12.527 0.1462 0.6975 0.3880 40770TIP3 H278885 2.826 2.295 12.642 0.6912 1.1914 0.1574 40771TIP3 OH278886 0.165 11.292 4.581 0.6808 0.3230 0.1101 40771TIP3 H178887 0.185 11.369 4.634 1.8719 1.7305 -2.1867 40771TIP3 H278888 0.103 11.324 4.515 -0.6087 -1.3048 0.4591 40772TIP3 OH278889 7.211 10.418 9.256 0.2670 -0.3088 -0.0157 40772TIP3 H178890 7.196 10.469 9.336 2.9035 2.6001 -1.1761 40772TIP3 H278891 7.158 10.462 9.190 2.3919 0.9559 -0.9843 40773TIP3 OH278892 0.749 1.936 13.416 -0.1161 -0.6223 -0.3801 40773TIP3 H178893 0.798 1.940 13.334 1.5592 -2.3810 0.4592 40773TIP3 H278894 0.808 1.893 13.478 -2.2828 -1.7327 1.0563 40774TIP3 OH278895 3.600 2.530 1.860 -0.8611 -0.6302 0.0313 40774TIP3 H178896 3.550 2.610 1.848 0.9841 0.7305 0.8277 40774TIP3 H278897 3.571 2.496 1.945 0.6841 1.1076 1.3439 40775TIP3 OH278898 1.307 0.611 3.714 -0.6313 -0.2535 -0.5935 40775TIP3 H178899 1.249 0.648 3.648 -1.6571 0.2136 0.5253 40775TIP3 H278900 1.276 0.649 3.797 0.8629 -0.4984 0.1167 40776TIP3 OH278901 8.651 3.588 4.281 -0.0685 -0.4745 0.0092 40776TIP3 H178902 8.625 3.666 4.231 -0.6514 -1.5792 -1.4639 40776TIP3 H278903 8.739 3.610 4.313 -1.1106 1.7071 1.6613 40777TIP3 OH278904 3.322 10.698 11.851 0.2724 -0.5092 -0.2696 40777TIP3 H178905 3.301 10.604 11.847 -0.6533 -0.5026 2.3474 40777TIP3 H278906 3.240 10.742 11.830 1.2729 -0.1205 -3.9905 40778TIP3 OH278907 4.437 6.676 0.209 0.2688 -0.9405 0.0634 40778TIP3 H178908 4.472 6.630 0.286 -1.0702 0.2985 1.4850 40778TIP3 H278909 4.376 6.615 0.170 -0.4241 -0.9242 1.0898 40779TIP3 OH278910 9.437 8.982 2.779 0.0770 0.3293 -0.5458 40779TIP3 H178911 9.510 8.922 2.759 0.1090 0.0177 0.4356 40779TIP3 H278912 9.374 8.966 2.709 1.4563 1.5065 -2.1550 40780TIP3 OH278913 10.670 9.458 1.723 -0.0481 -0.3522 -0.0777 40780TIP3 H178914 10.590 9.422 1.761 0.6982 -1.2889 0.6549 40780TIP3 H278915 10.716 9.382 1.687 1.9738 -0.3494 2.2810 40781TIP3 OH278916 0.824 3.440 1.633 -0.6922 0.2791 -0.0281 40781TIP3 H178917 0.756 3.506 1.618 -1.7769 -0.7294 0.3354 40781TIP3 H278918 0.776 3.360 1.654 0.6220 -0.1659 1.4654 40782TIP3 OH278919 0.472 4.858 0.780 -0.0548 0.2097 0.0253 40782TIP3 H178920 0.461 4.850 0.686 -0.3034 -0.0850 0.0794 40782TIP3 H278921 0.562 4.829 0.797 0.2874 1.0914 -0.2217 40783TIP3 OH278922 0.974 0.710 13.379 -0.0307 -0.2916 -0.2663 40783TIP3 H178923 0.946 0.784 13.325 -1.2232 0.6026 1.4902 40783TIP3 H278924 1.057 0.683 13.341 -1.9177 -1.3354 -4.0934 40784TIP3 OH278925 11.128 4.506 3.319 -0.1524 0.1085 -0.4002 40784TIP3 H178926 11.176 4.558 3.384 0.0076 -0.5306 0.0012 40784TIP3 H278927 11.045 4.485 3.362 0.4172 -1.2874 0.0576 40785TIP3 OH278928 2.445 3.068 3.026 0.0889 -0.4433 0.2661 40785TIP3 H178929 2.424 3.011 3.100 -0.0309 -1.3406 -0.4426 40785TIP3 H278930 2.506 3.016 2.973 -0.2236 -0.0102 -0.5213 40786TIP3 OH278931 1.445 1.747 2.638 0.2517 0.5026 0.3009 40786TIP3 H178932 1.431 1.708 2.551 -0.2844 1.4593 -0.0615 40786TIP3 H278933 1.521 1.701 2.673 1.1283 0.8200 -1.1125 40787TIP3 OH278934 10.178 0.269 11.763 0.2133 0.4577 0.0261 40787TIP3 H178935 10.169 0.283 11.669 1.7120 0.1803 -0.1839 40787TIP3 H278936 10.242 0.335 11.791 -0.2101 0.5283 0.8447 40788TIP3 OH278937 2.076 5.874 1.312 -0.1948 -0.4352 0.1457 40788TIP3 H178938 2.141 5.834 1.254 0.7361 0.0155 0.8310 40788TIP3 H278939 2.066 5.811 1.383 0.4013 -0.0033 0.6347 40789TIP3 OH278940 10.130 7.265 11.993 -0.1372 -0.5559 -0.3317 40789TIP3 H178941 10.086 7.205 11.933 -0.8944 0.3798 -0.7406 40789TIP3 H278942 10.060 7.297 12.051 0.2052 0.0872 -0.2603 40790TIP3 OH278943 2.664 7.845 2.376 -0.2098 -0.1888 0.2371 40790TIP3 H178944 2.656 7.863 2.282 1.2916 -0.3249 0.0515 40790TIP3 H278945 2.574 7.844 2.408 -0.7447 0.0091 -1.1706 40791TIP3 OH278946 0.508 4.364 1.776 -0.2522 0.0250 -0.1321 40791TIP3 H178947 0.583 4.378 1.833 -0.7471 -0.5279 0.6692 40791TIP3 H278948 0.501 4.269 1.767 -0.9213 0.0656 -0.1113 40792TIP3 OH278949 9.525 6.848 3.288 -0.3617 -0.0712 -0.4972 40792TIP3 H178950 9.571 6.802 3.218 -1.3095 -0.5318 -0.8375 40792TIP3 H278951 9.498 6.779 3.349 0.3546 0.3159 0.2762 40793TIP3 OH278952 5.665 5.913 4.686 -0.1934 -0.0264 -0.0405 40793TIP3 H178953 5.717 5.888 4.610 -1.0126 1.2660 -1.0628 40793TIP3 H278954 5.574 5.903 4.657 -0.5530 -1.2919 1.3927 40794TIP3 OH278955 2.545 11.542 2.498 -0.3721 -0.5275 0.4317 40794TIP3 H178956 2.491 11.524 2.421 -0.2872 -0.9298 0.4660 40794TIP3 H278957 2.525 11.633 2.520 -0.1353 -0.3022 -0.2761 40795TIP3 OH278958 2.032 10.253 5.266 0.7086 -0.7576 -0.0196 40795TIP3 H178959 2.036 10.179 5.327 0.3006 -1.9115 -1.3617 40795TIP3 H278960 2.093 10.318 5.303 1.1654 -1.8004 1.1120 40796TIP3 OH278961 9.107 0.393 0.806 0.5294 -0.4562 0.3504 40796TIP3 H178962 9.082 0.440 0.726 0.8282 -0.8562 0.0139 40796TIP3 H278963 9.041 0.324 0.815 0.3863 -0.2940 0.5589 40797TIP3 OH278964 4.195 2.265 3.517 0.2388 -0.3195 -0.7086 40797TIP3 H178965 4.120 2.324 3.515 1.4388 1.6003 2.9046 40797TIP3 H278966 4.252 2.296 3.447 -1.3452 -0.4935 -2.1309 40798TIP3 OH278967 1.100 8.686 0.576 -0.0360 -0.1458 -0.0907 40798TIP3 H178968 1.154 8.765 0.581 1.8556 -1.1581 -2.4267 40798TIP3 H278969 1.014 8.718 0.550 -0.5001 1.4464 2.9982 40799TIP3 OH278970 5.786 2.589 4.189 0.0639 0.3142 0.3623 40799TIP3 H178971 5.753 2.679 4.187 -0.1606 0.3404 2.4121 40799TIP3 H278972 5.765 2.553 4.103 -3.6862 0.9242 0.8355 40800TIP3 OH278973 11.267 8.874 1.073 -0.1823 0.7414 0.4377 40800TIP3 H178974 11.361 8.863 1.058 -0.0083 4.4288 -2.8148 40800TIP3 H278975 11.255 8.857 1.166 4.0287 1.8115 1.3585 40801TIP3 OH278976 0.649 5.608 10.747 0.1534 0.2124 0.1241 40801TIP3 H178977 0.567 5.633 10.704 -0.4346 -0.6251 0.7276 40801TIP3 H278978 0.642 5.514 10.761 -0.5039 0.6379 3.6562 40802TIP3 OH278979 10.955 10.890 3.446 0.0048 -0.1362 -0.1740 40802TIP3 H178980 10.904 10.970 3.434 1.2998 0.8854 0.8595 40802TIP3 H278981 10.935 10.837 3.368 -2.5323 0.2249 0.1541 40803TIP3 OH278982 9.564 9.966 2.017 -0.1773 1.0967 0.3457 40803TIP3 H178983 9.605 9.896 1.967 0.9420 0.5579 1.9457 40803TIP3 H278984 9.472 9.939 2.025 0.1017 0.1208 0.3828 40804TIP3 OH278985 9.270 2.348 12.118 0.7785 0.2403 -0.0145 40804TIP3 H178986 9.180 2.369 12.094 0.8984 1.5287 0.6049 40804TIP3 H278987 9.319 2.354 12.036 0.0360 -2.3562 -0.7572 40805TIP3 OH278988 4.732 7.887 4.212 0.2324 0.1488 0.3417 40805TIP3 H178989 4.738 7.924 4.123 1.4851 0.3487 0.4908 40805TIP3 H278990 4.664 7.939 4.255 0.8549 1.2599 0.0441 40806TIP3 OH278991 2.083 5.043 2.208 0.1597 0.1388 0.1081 40806TIP3 H178992 2.137 5.090 2.145 0.1144 -1.3289 -1.1049 40806TIP3 H278993 2.105 5.080 2.293 -0.6648 3.0521 -0.8440 40807TIP3 OH278994 8.959 5.281 4.225 -0.0511 0.5082 -0.6012 40807TIP3 H178995 8.927 5.221 4.291 -1.1895 1.3139 -0.3798 40807TIP3 H278996 9.040 5.242 4.192 -1.7079 -2.1327 -1.8557 40808TIP3 OH278997 11.603 5.636 2.607 -0.4777 0.0424 -0.1018 40808TIP3 H178998 11.513 5.615 2.580 -0.1046 -0.2401 -1.1490 40808TIP3 H278999 11.632 5.701 2.544 -0.1011 0.4846 0.5224 40809TIP3 OH279000 11.585 10.379 3.811 0.4734 -0.1297 -0.1278 40809TIP3 H179001 11.607 10.472 3.811 -1.1973 0.3081 -0.9086 40809TIP3 H279002 11.508 10.372 3.867 -0.4409 -0.7347 -1.3909 40810TIP3 OH279003 3.174 9.620 4.207 -0.2120 -0.5309 0.5338 40810TIP3 H179004 3.249 9.659 4.252 -0.0304 0.4414 -0.5621 40810TIP3 H279005 3.200 9.529 4.191 1.4774 0.1853 -1.2706 40811TIP3 OH279006 10.105 0.644 0.087 -0.1764 -0.4409 -0.4166 40811TIP3 H179007 10.170 0.673 0.151 -0.6140 0.7095 -0.4797 40811TIP3 H279008 10.155 0.632 0.006 -0.2138 1.7529 -0.8302 40812TIP3 OH279009 4.093 6.541 4.954 -0.1472 -0.3963 -0.0298 40812TIP3 H179010 4.029 6.610 4.973 -0.6076 -1.2068 1.4798 40812TIP3 H279011 4.178 6.583 4.970 -0.4455 -0.3238 1.4664 40813TIP3 OH279012 11.532 1.176 12.147 -0.6065 -0.1104 -0.3028 40813TIP3 H179013 11.566 1.227 12.074 0.4794 1.2091 1.0726 40813TIP3 H279014 11.600 1.110 12.163 0.0167 0.7507 0.6556 40814TIP3 OH279015 3.193 10.202 4.424 -0.1455 0.2299 -0.4605 40814TIP3 H179016 3.124 10.250 4.469 -0.3489 -0.1920 -0.3133 40814TIP3 H279017 3.160 10.113 4.418 0.4116 0.0082 -0.3373 40815TIP3 OH279018 10.473 11.327 13.014 0.1539 0.7110 -0.8274 40815TIP3 H179019 10.552 11.380 13.003 0.9776 -0.0686 0.8856 40815TIP3 H279020 10.469 11.309 13.108 -3.3347 2.5875 -0.4466 40816TIP3 OH279021 9.446 7.567 11.081 -0.2619 0.2979 -0.0487 40816TIP3 H179022 9.484 7.646 11.120 -2.3831 2.2724 -1.6862 40816TIP3 H279023 9.506 7.545 11.010 -0.4525 1.4089 -0.5714 40817TIP3 OH279024 9.082 8.051 4.133 -0.5784 0.0353 -0.0629 40817TIP3 H179025 9.139 8.127 4.132 -0.2759 -0.1701 0.7198 40817TIP3 H279026 9.137 7.979 4.103 -0.9325 0.1539 -1.0488 40818TIP3 OH279027 8.543 8.306 1.166 0.4629 -0.4825 1.1190 40818TIP3 H179028 8.464 8.359 1.160 0.9254 0.0319 -0.8119 40818TIP3 H279029 8.564 8.282 1.076 1.9472 -1.4601 1.6784 40819TIP3 OH279030 10.944 4.492 2.384 0.1783 -0.0536 0.3047 40819TIP3 H179031 11.036 4.503 2.409 0.3649 -0.4789 -0.2012 40819TIP3 H279032 10.902 4.457 2.463 0.7488 -1.2999 0.0788 40820TIP3 OH279033 5.797 8.591 0.620 -0.3387 -0.6330 -0.6869 40820TIP3 H179034 5.813 8.681 0.591 -1.1918 -0.5646 -0.9808 40820TIP3 H279035 5.772 8.600 0.712 2.4888 -0.8588 0.1975 40821TIP3 OH279036 11.011 6.216 4.673 -0.1087 0.5477 0.6089 40821TIP3 H179037 10.995 6.143 4.613 -1.8551 1.8141 -0.5728 40821TIP3 H279038 11.053 6.176 4.749 1.0087 -1.3222 -0.9070 40822TIP3 OH279039 2.231 4.280 10.159 0.5187 -0.2283 -0.4867 40822TIP3 H179040 2.203 4.196 10.195 0.5830 -0.6484 -1.3854 40822TIP3 H279041 2.222 4.342 10.231 -1.4487 -0.6095 -0.3654 40823TIP3 OH279042 7.089 9.676 1.445 -0.4091 0.0114 -0.1377 40823TIP3 H179043 7.116 9.725 1.367 0.9078 -1.0183 -0.3718 40823TIP3 H279044 6.997 9.655 1.430 0.4543 -2.5437 -2.8048 40824TIP3 OH279045 11.099 6.752 2.221 0.0211 -0.4974 0.0244 40824TIP3 H179046 11.111 6.657 2.230 0.1475 -0.4771 0.0669 40824TIP3 H279047 11.185 6.789 2.241 -0.1145 -0.3530 0.3424 40825TIP3 OH279048 10.879 0.697 0.751 0.0845 -0.0843 0.1607 40825TIP3 H179049 10.866 0.702 0.656 0.2592 -1.1974 0.0592 40825TIP3 H279050 10.797 0.728 0.788 0.4508 1.5669 -0.3172 40826TIP3 OH279051 11.624 0.895 11.938 -0.4172 0.7548 0.7459 40826TIP3 H179052 11.569 0.861 12.009 -0.7147 2.1599 1.2230 40826TIP3 H279053 11.661 0.976 11.974 0.5720 0.7437 -0.2013 40827TIP3 OH279054 0.638 3.554 10.816 0.2097 0.2529 0.4402 40827TIP3 H179055 0.641 3.466 10.853 2.3093 0.6682 1.3844 40827TIP3 H279056 0.593 3.606 10.883 -1.7278 -0.1787 -0.4452 40828TIP3 OH279057 1.368 6.504 4.987 0.0929 -0.4114 0.4676 40828TIP3 H179058 1.402 6.557 5.059 -2.2941 1.5786 0.2880 40828TIP3 H279059 1.421 6.425 4.988 4.6682 2.3124 0.0977 40829TIP3 OH279060 8.759 2.803 0.003 -0.2065 0.3486 -0.1823 40829TIP3 H179061 8.696 2.817 -0.068 -1.1209 1.3370 0.7939 40829TIP3 H279062 8.710 2.752 0.068 0.4872 -0.1774 -0.0675 40830TIP3 OH279063 0.682 1.240 4.101 0.6783 -0.0751 -0.4397 40830TIP3 H179064 0.748 1.288 4.050 1.4709 -1.1090 -0.4131 40830TIP3 H279065 0.733 1.183 4.158 -0.1774 0.8778 1.3945 40831TIP3 OH279066 10.448 9.472 0.667 -0.0100 0.0889 -0.6383 40831TIP3 H179067 10.394 9.422 0.728 -1.2607 0.6233 -1.2856 40831TIP3 H279068 10.417 9.562 0.675 1.4590 0.6000 -0.3122 40832TIP3 OH279069 10.955 3.792 1.220 0.3892 -0.0281 -0.2041 40832TIP3 H179070 11.016 3.863 1.197 1.1278 -0.6212 -0.1286 40832TIP3 H279071 10.949 3.795 1.315 -0.2845 0.4934 -0.2557 40833TIP3 OH279072 6.551 7.570 1.026 0.0522 -0.0877 0.5046 40833TIP3 H179073 6.544 7.666 1.023 0.8694 -0.0353 0.0015 40833TIP3 H279074 6.587 7.546 0.941 -1.4645 -0.9852 0.0824 40834TIP3 OH279075 4.517 11.319 2.850 -0.6201 0.2670 0.1164 40834TIP3 H179076 4.592 11.379 2.855 0.2982 -0.8860 0.6954 40834TIP3 H279077 4.473 11.328 2.935 0.0497 -0.5305 0.5579 40835TIP3 OH279078 5.556 4.201 3.385 0.5284 0.2249 0.0281 40835TIP3 H179079 5.589 4.158 3.463 0.0631 0.0751 0.1434 40835TIP3 H279080 5.581 4.293 3.395 -1.5797 0.7100 1.5145 40836TIP3 OH279081 0.554 2.764 1.543 0.4918 -0.5472 -0.3024 40836TIP3 H179082 0.542 2.685 1.596 -0.9612 -0.2794 -0.1978 40836TIP3 H279083 0.548 2.733 1.452 2.6882 -0.9572 -0.3816 40837TIP3 OH279084 3.374 8.332 0.120 0.4159 -0.7491 -0.0887 40837TIP3 H179085 3.388 8.240 0.096 -1.1402 -1.0467 0.0215 40837TIP3 H279086 3.434 8.347 0.192 -1.3853 -2.6287 1.9570 40838TIP3 OH279087 4.530 3.326 2.696 -0.2342 0.0557 0.0133 40838TIP3 H179088 4.570 3.401 2.652 2.1509 -1.3863 -0.4213 40838TIP3 H279089 4.504 3.267 2.625 -1.1370 -0.0046 0.3834 40839TIP3 OH279090 1.612 7.307 1.574 -0.2153 0.1912 0.2438 40839TIP3 H179091 1.647 7.386 1.614 -0.5413 1.5979 -2.0311 40839TIP3 H279092 1.518 7.311 1.591 -0.0987 -0.3392 1.0862 40840TIP3 OH279093 3.483 0.064 2.921 -0.7875 -0.3061 -0.1903 40840TIP3 H179094 3.441 0.144 2.889 -0.6764 -0.0856 0.2019 40840TIP3 H279095 3.567 0.061 2.876 -0.3635 0.3356 0.5315 40841TIP3 OH279096 4.062 3.397 12.898 -0.1666 -0.4955 -0.3939 40841TIP3 H179097 4.025 3.372 12.814 1.1861 -1.2063 -0.7895 40841TIP3 H279098 4.108 3.320 12.929 -0.8548 -0.3324 1.1439 40842TIP3 OH279099 9.016 10.595 0.886 -0.3726 -0.2702 0.0496 40842TIP3 H179100 8.951 10.539 0.929 0.4351 -1.6669 -0.4895 40842TIP3 H279101 9.071 10.626 0.958 -1.9263 1.4277 0.6015 40843TIP3 OH279102 1.833 8.938 2.475 0.3039 0.3004 0.1131 40843TIP3 H179103 1.824 9.028 2.507 1.6352 0.3815 0.3197 40843TIP3 H279104 1.920 8.936 2.435 -0.4194 -0.4123 -1.5219 40844TIP3 OH279105 8.548 7.566 1.795 0.4714 0.3938 0.0487 40844TIP3 H179106 8.467 7.519 1.815 0.9039 -0.2702 0.2841 40844TIP3 H279107 8.562 7.624 1.871 0.3098 0.3834 0.0869 40845TIP3 OH279108 4.736 5.555 4.764 0.6029 0.1644 -0.0607 40845TIP3 H179109 4.703 5.617 4.830 0.0221 -0.1971 -0.0049 40845TIP3 H279110 4.668 5.488 4.758 1.4178 -0.7067 0.1929 40846TIP3 OH279111 2.699 7.181 13.597 -0.1252 -0.2411 -0.0231 40846TIP3 H179112 2.720 7.101 13.645 -1.9088 -0.1925 0.9556 40846TIP3 H279113 2.697 7.154 13.505 2.0206 -0.6436 -0.0045 40847TIP3 OH279114 11.612 5.901 0.966 0.1293 -0.0962 -0.0390 40847TIP3 H179115 11.560 5.824 0.992 0.0463 -0.4076 -1.0763 40847TIP3 H279116 11.619 5.953 1.046 0.8677 -1.5712 0.9051 40848TIP3 OH279117 3.659 7.044 11.754 0.1316 0.1570 0.7018 40848TIP3 H179118 3.689 7.045 11.844 2.7960 0.9869 -0.1011 40848TIP3 H279119 3.664 7.135 11.725 -0.3873 -0.1298 -0.3557 40849TIP3 OH279120 1.543 6.710 5.128 -0.2936 -0.2681 -0.1716 40849TIP3 H179121 1.634 6.683 5.137 0.5772 1.6791 -2.2193 40849TIP3 H279122 1.548 6.804 5.111 -2.5966 -0.3765 -1.8211 40850TIP3 OH279123 10.470 6.411 10.017 -0.2433 -0.7733 0.1110 40850TIP3 H179124 10.427 6.495 10.003 2.7472 1.0601 1.2060 40850TIP3 H279125 10.464 6.396 10.111 0.2147 -1.2456 0.0676 40851TIP3 OH279126 1.397 8.049 11.019 -0.0488 0.5980 0.9920 40851TIP3 H179127 1.414 7.955 11.007 3.2499 0.9417 1.9461 40851TIP3 H279128 1.403 8.062 11.114 -0.9430 1.7150 0.9073 40852TIP3 OH279129 9.095 2.292 4.389 -0.4646 -0.6469 -0.6410 40852TIP3 H179130 9.078 2.386 4.401 1.5855 -0.1615 -1.1415 40852TIP3 H279131 9.132 2.263 4.472 -1.5408 -1.1491 -0.3233 40853TIP3 OH279132 1.118 5.803 3.810 0.1375 0.4907 1.2729 40853TIP3 H179133 1.068 5.870 3.763 0.8422 0.7278 0.8374 40853TIP3 H279134 1.068 5.722 3.797 0.0450 0.6539 0.5425 40854TIP3 OH279135 4.190 10.239 2.427 0.2445 0.6677 -0.4867 40854TIP3 H179136 4.191 10.221 2.332 -0.5456 -1.0557 -0.2209 40854TIP3 H279137 4.282 10.246 2.451 0.4460 1.5200 -1.4369 40855TIP3 OH279138 0.084 7.707 3.773 0.1396 -0.3070 -0.0465 40855TIP3 H179139 0.100 7.755 3.691 1.2260 -0.8624 -0.1781 40855TIP3 H279140 0.032 7.631 3.746 1.6359 -1.2212 -0.4773 40856TIP3 OH279141 6.444 7.474 12.572 1.0331 0.3961 0.5859 40856TIP3 H179142 6.521 7.492 12.625 1.4200 -0.3331 0.2843 40856TIP3 H279143 6.469 7.399 12.518 0.5655 0.9493 -0.4362 40857TIP3 OH279144 6.219 3.056 4.036 -0.9954 0.2464 -0.1158 40857TIP3 H179145 6.255 2.980 3.989 -1.4375 0.8614 -1.5161 40857TIP3 H279146 6.231 3.035 4.128 -1.7447 -1.8467 -0.4367 40858TIP3 OH279147 7.609 10.773 2.883 0.0671 -0.4431 0.2157 40858TIP3 H179148 7.609 10.690 2.929 0.5196 0.0863 1.1939 40858TIP3 H279149 7.681 10.823 2.923 -1.9171 1.4861 1.6054 40859TIP3 OH279150 2.129 8.161 12.307 -0.3064 -0.3432 -0.0224 40859TIP3 H179151 2.224 8.170 12.309 -0.3707 0.3985 1.5480 40859TIP3 H279152 2.100 8.221 12.239 0.2988 0.2428 0.2207 40860TIP3 OH279153 3.037 0.956 3.216 0.4794 0.0117 -0.3397 40860TIP3 H179154 3.086 0.898 3.159 0.6331 0.5283 -0.7437 40860TIP3 H279155 2.976 0.899 3.263 0.9487 -0.5317 -0.3829 40861TIP3 OH279156 0.949 11.298 0.895 0.0006 0.0565 -1.1581 40861TIP3 H179157 0.941 11.341 0.810 -1.9890 -2.4571 -2.3937 40861TIP3 H279158 1.044 11.291 0.909 0.4494 -0.5378 -3.8331 40862TIP3 OH279159 3.890 9.308 11.198 0.1595 -0.8401 0.4732 40862TIP3 H179160 3.850 9.365 11.131 -0.4630 -1.6065 0.1830 40862TIP3 H279161 3.829 9.311 11.271 1.5727 1.2243 1.6765 40863TIP3 OH279162 7.797 10.192 2.710 0.4477 0.1816 -0.0474 40863TIP3 H179163 7.743 10.116 2.691 -0.9389 1.3293 -0.9460 40863TIP3 H279164 7.843 10.170 2.791 -1.8556 -0.6064 1.1206 40864TIP3 OH279165 4.159 10.343 4.752 -0.1726 -0.0932 0.1455 40864TIP3 H179166 4.177 10.409 4.685 0.8959 -1.1829 -0.6740 40864TIP3 H279167 4.070 10.312 4.732 -0.1801 0.1830 -0.2487 40865TIP3 OH279168 3.367 7.345 0.839 0.2818 -0.3787 -0.1203 40865TIP3 H179169 3.282 7.302 0.847 0.4161 -0.3677 1.7151 40865TIP3 H279170 3.428 7.286 0.883 1.2012 -0.2556 -1.1862 40866TIP3 OH279171 2.441 8.571 2.668 0.3071 -0.0428 -0.1511 40866TIP3 H179172 2.532 8.543 2.671 0.2184 -0.8948 -3.0138 40866TIP3 H279173 2.395 8.511 2.727 1.3937 -0.2910 0.4740 40867TIP3 OH279174 0.043 2.495 2.684 -0.1276 0.2446 -0.8291 40867TIP3 H179175 0.100 2.493 2.608 -1.0119 0.3946 -1.5160 40867TIP3 H279176 0.078 2.565 2.739 0.6202 0.0148 -1.0107 40868TIP3 OH279177 11.413 9.087 3.174 0.2934 -0.3022 0.0083 40868TIP3 H179178 11.438 9.139 3.098 3.4634 -1.1553 0.2956 40868TIP3 H279179 11.421 9.147 3.248 -0.6249 -0.0366 -0.1028 40869TIP3 OH279180 7.849 9.491 11.914 0.0675 -0.5445 0.1926 40869TIP3 H179181 7.823 9.581 11.934 -1.2814 -0.5389 -1.3534 40869TIP3 H279182 7.900 9.497 11.834 -0.9051 -1.2162 -0.5103 40870TIP3 OH279183 4.091 4.979 0.372 -0.3876 -0.0624 -0.6645 40870TIP3 H179184 4.099 5.013 0.283 0.4227 -0.3646 -0.7139 40870TIP3 H279185 4.098 4.884 0.362 -2.4869 -0.2838 -0.5111 40871TIP3 OH279186 7.334 8.205 1.539 -0.3488 0.0412 -0.3160 40871TIP3 H179187 7.374 8.262 1.474 1.1279 -0.0891 0.4409 40871TIP3 H279188 7.396 8.133 1.549 -0.8184 -0.2216 0.8403 40872TIP3 OH279189 9.624 10.869 1.264 -0.0677 -1.0576 -0.5347 40872TIP3 H179190 9.567 10.819 1.207 -0.7921 0.4754 -1.1860 40872TIP3 H279191 9.688 10.805 1.295 -0.7812 -2.3145 -1.5673 40873TIP3 OH279192 1.888 10.388 2.467 -0.0927 0.5240 -0.1162 40873TIP3 H179193 1.813 10.330 2.479 -0.9851 1.3982 -1.2476 40873TIP3 H279194 1.951 10.358 2.532 -1.6482 0.1421 1.3115 40874TIP3 OH279195 4.514 10.743 11.877 0.4109 0.1778 -0.5807 40874TIP3 H179196 4.602 10.753 11.842 1.7982 -0.7948 2.2691 40874TIP3 H279197 4.480 10.663 11.837 2.0828 -1.1184 0.4764 40875TIP3 OH279198 10.550 8.168 11.986 0.0500 -0.2777 0.0577 40875TIP3 H179199 10.618 8.235 11.986 -1.3518 1.2148 -1.4496 40875TIP3 H279200 10.518 8.167 12.076 1.9671 -0.9807 0.7910 40876TIP3 OH279201 3.090 6.012 3.877 0.5824 0.0752 0.3996 40876TIP3 H179202 3.176 6.042 3.847 0.3021 1.8887 1.2901 40876TIP3 H279203 3.091 6.026 3.972 -0.9997 1.0443 0.3218 40877TIP3 OH279204 9.553 6.745 2.767 -0.2249 0.3231 0.0565 40877TIP3 H179205 9.498 6.823 2.772 0.2184 0.7285 -1.0030 40877TIP3 H279206 9.500 6.675 2.806 -0.7814 1.0705 0.6528 40878TIP3 OH279207 11.115 6.230 0.267 -0.5274 0.2769 0.1685 40878TIP3 H179208 11.150 6.141 0.264 -1.2587 -0.0094 -0.1489 40878TIP3 H279209 11.020 6.218 0.270 -0.7072 1.0603 -1.5383 40879TIP3 OH279210 9.247 6.351 12.014 0.1096 -0.3727 -0.1902 40879TIP3 H179211 9.288 6.424 11.968 -0.9682 0.2934 -0.1211 40879TIP3 H279212 9.211 6.296 11.944 0.3782 -0.5191 -0.2168 40880TIP3 OH279213 4.596 0.203 10.000 -0.2644 0.2172 -0.6883 40880TIP3 H179214 4.638 0.125 9.963 2.2187 1.0234 0.2949 40880TIP3 H279215 4.624 0.275 9.944 1.3293 1.0457 1.0694 40881TIP3 OH279216 10.091 2.627 0.049 -0.4701 -0.3882 -0.5992 40881TIP3 H179217 10.049 2.710 0.027 0.7328 0.0570 -1.3212 40881TIP3 H279218 10.173 2.628 -0.002 0.9575 -0.7152 1.5757 40882TIP3 OH279219 2.158 6.987 10.467 1.2870 0.8393 -0.7992 40882TIP3 H179220 2.212 6.990 10.546 1.7566 3.6535 -1.1592 40882TIP3 H279221 2.070 6.968 10.500 1.7715 0.2058 0.1888 40883TIP3 OH279222 5.414 4.700 3.615 -0.1414 0.0588 -0.0362 40883TIP3 H179223 5.395 4.701 3.708 0.1957 -2.5871 0.1259 40883TIP3 H279224 5.330 4.686 3.572 0.1114 -2.2963 0.1333 40884TIP3 OH279225 0.240 1.304 12.380 -0.5786 -0.1109 -0.2324 40884TIP3 H179226 0.286 1.352 12.449 0.0433 -0.3431 -0.4795 40884TIP3 H279227 0.214 1.222 12.420 -2.1513 0.6500 0.3625 40885TIP3 OH279228 0.742 10.387 4.219 0.6115 0.0129 -0.1031 40885TIP3 H179229 0.732 10.381 4.314 -0.4716 1.8856 -0.0358 40885TIP3 H279230 0.660 10.427 4.189 2.0721 2.2244 -1.4647 40886TIP3 OH279231 0.946 8.740 5.368 0.0954 -0.0085 -0.0908 40886TIP3 H179232 0.918 8.749 5.459 -1.0451 0.1939 -0.4347 40886TIP3 H279233 0.975 8.828 5.343 3.4829 -0.6871 0.9663 40887TIP3 OH279234 11.600 1.607 0.931 0.0809 0.1590 -0.3220 40887TIP3 H179235 11.576 1.617 1.023 0.7018 2.2057 -0.3301 40887TIP3 H279236 11.549 1.531 0.901 0.1510 -0.7806 1.7656 40888TIP3 OH279237 0.758 10.906 3.771 0.3099 0.0981 0.4964 40888TIP3 H179238 0.733 10.822 3.809 1.3900 0.4015 1.9435 40888TIP3 H279239 0.689 10.924 3.707 0.5908 -2.3760 -0.6535 40889TIP3 OH279240 2.505 9.637 4.889 0.1212 -0.3677 0.2034 40889TIP3 H179241 2.422 9.671 4.924 0.8941 0.6469 1.1172 40889TIP3 H279242 2.488 9.545 4.872 -1.1074 -0.2482 0.6802 40890TIP3 OH279243 0.617 0.758 12.405 -0.0011 -0.1688 -0.4669 40890TIP3 H179244 0.697 0.725 12.446 1.5723 1.2682 -2.1672 40890TIP3 H279245 0.561 0.784 12.478 1.1754 -0.9620 0.7681 40891TIP3 OH279246 1.372 6.774 4.519 -0.4781 -0.3964 0.1047 40891TIP3 H179247 1.412 6.772 4.606 -1.0811 -1.1733 0.3760 40891TIP3 H279248 1.402 6.857 4.480 -0.1003 -0.1069 0.9956 40892TIP3 OH279249 1.257 6.352 10.128 -0.3864 -0.5312 -0.0311 40892TIP3 H179250 1.330 6.293 10.108 0.2883 0.9933 -2.5068 40892TIP3 H279251 1.298 6.426 10.173 -0.6055 -0.2739 -0.2538 40893TIP3 OH279252 5.675 11.323 3.017 0.1436 0.1982 0.0448 40893TIP3 H179253 5.740 11.336 3.087 -0.9177 0.3401 1.0385 40893TIP3 H279254 5.647 11.412 2.995 0.5088 0.1543 -0.6080 40894TIP3 OH279255 0.338 6.971 4.559 0.8746 0.4033 -0.1692 40894TIP3 H179256 0.290 7.047 4.525 -2.1720 -0.9911 0.6554 40894TIP3 H279257 0.372 6.927 4.481 0.2533 1.1398 -0.8702 40895TIP3 OH279258 6.806 11.121 12.954 -0.4197 -0.0434 -0.0191 40895TIP3 H179259 6.761 11.120 12.869 1.4649 -1.9951 -1.0785 40895TIP3 H279260 6.803 11.031 12.984 -1.4702 0.6897 2.3234 40896TIP3 OH279261 11.252 2.853 3.792 -0.7293 -0.3101 -0.0175 40896TIP3 H179262 11.266 2.807 3.709 -0.8986 -0.2868 -0.0605 40896TIP3 H279263 11.306 2.806 3.855 -1.2713 -0.8645 0.0383 40897TIP3 OH279264 1.122 8.573 5.203 0.2367 0.1082 0.6817 40897TIP3 H179265 1.056 8.619 5.256 -0.5202 -0.7783 0.5427 40897TIP3 H279266 1.171 8.643 5.160 -0.1857 0.8077 1.3023 40898TIP3 OH279267 1.729 3.384 12.582 -0.3179 -0.2733 0.3700 40898TIP3 H179268 1.644 3.411 12.616 -0.8159 -0.0732 -0.9730 40898TIP3 H279269 1.776 3.351 12.659 -1.1255 0.7784 1.3520 40899TIP3 OH279270 3.672 10.926 12.927 0.7036 -0.6293 0.3537 40899TIP3 H179271 3.745 10.886 12.879 -0.1066 -0.1952 -1.3162 40899TIP3 H279272 3.714 10.971 13.000 2.1587 -0.2179 -0.6872 40900TIP3 OH279273 8.944 10.520 9.970 -0.6696 0.0771 -0.7386 40900TIP3 H179274 8.942 10.428 9.942 -0.5343 0.4376 -1.9825 40900TIP3 H279275 8.939 10.570 9.889 -0.2283 1.1794 -0.1078 40901TIP3 OH279276 3.609 7.388 0.482 -0.1486 -0.1759 0.2430 40901TIP3 H179277 3.664 7.321 0.441 1.2445 1.1966 -0.2541 40901TIP3 H279278 3.525 7.383 0.436 0.4453 -0.5710 -0.8410 40902TIP3 OH279279 2.233 9.333 2.802 -0.1508 -0.5027 0.0439 40902TIP3 H179280 2.201 9.345 2.712 0.1889 -1.0623 -0.1621 40902TIP3 H279281 2.195 9.249 2.829 -1.4555 0.3579 0.9740 40903TIP3 OH279282 11.105 8.271 3.750 -0.0959 0.1598 -0.4630 40903TIP3 H179283 11.014 8.249 3.728 -1.0182 3.1972 -0.1034 40903TIP3 H279284 11.099 8.312 3.836 2.0721 -1.9724 0.8368 40904TIP3 OH279285 3.337 5.802 11.675 -0.1016 -0.2892 0.3939 40904TIP3 H179286 3.353 5.869 11.609 1.4718 -0.7020 0.2981 40904TIP3 H279287 3.408 5.814 11.739 -0.9942 -0.5588 1.4730 40905TIP3 OH279288 0.809 4.385 13.423 -0.4449 0.4246 -0.1709 40905TIP3 H179289 0.877 4.393 13.491 0.6728 0.9308 -1.3071 40905TIP3 H279290 0.788 4.475 13.400 1.2927 0.3277 -2.4804 40906TIP3 OH279291 4.089 10.288 11.925 -0.1167 0.3170 0.0749 40906TIP3 H179292 4.113 10.376 11.955 -1.7550 1.1537 -0.8880 40906TIP3 H279293 4.072 10.299 11.831 -1.2676 -0.8170 0.1188 40907TIP3 OH279294 10.924 10.369 13.455 0.2220 -0.7732 -0.0959 40907TIP3 H179295 10.868 10.411 13.390 -1.1464 -1.2447 0.7082 40907TIP3 H279296 10.904 10.275 13.446 1.1416 -0.9899 0.0002 40908TIP3 OH279297 4.276 10.275 11.371 -0.1226 0.5012 -0.1044 40908TIP3 H179298 4.202 10.299 11.316 0.7869 0.3900 -1.4255 40908TIP3 H279299 4.269 10.180 11.382 -1.0660 0.6883 1.1616 40909TIP3 OH279300 7.643 7.876 12.531 0.2585 -0.0579 -0.1317 40909TIP3 H179301 7.717 7.852 12.587 0.6378 -0.4603 -0.7926 40909TIP3 H279302 7.666 7.963 12.496 -0.6199 0.8445 1.4078 40910TIP3 OH279303 6.122 11.312 2.702 0.0941 -0.5390 0.1767 40910TIP3 H179304 6.058 11.350 2.642 -0.4810 -2.6929 -0.6702 40910TIP3 H279305 6.078 11.312 2.787 -0.2411 -0.1269 0.0044 40911TIP3 OH279306 10.752 5.169 0.272 0.4746 0.8191 0.1565 40911TIP3 H179307 10.804 5.088 0.277 -0.0374 0.2030 -2.6585 40911TIP3 H279308 10.746 5.199 0.362 -0.4162 -3.0044 1.5768 40912TIP3 OH279309 1.126 7.615 5.467 0.4640 -0.0950 -0.2925 40912TIP3 H179310 1.067 7.630 5.393 -1.7890 -2.0553 0.9693 40912TIP3 H279311 1.085 7.545 5.517 3.5616 -1.0880 1.1151 40913TIP3 OH279312 2.937 1.514 12.461 0.6635 -0.0472 -0.2101 40913TIP3 H179313 2.961 1.426 12.432 0.4372 -0.4612 0.8145 40913TIP3 H279314 2.980 1.524 12.546 -1.2686 -0.1146 0.8379 40914TIP3 OH279315 1.377 7.747 3.899 -0.3778 0.0028 0.6590 40914TIP3 H179316 1.426 7.682 3.849 -0.5139 0.3862 0.0122 40914TIP3 H279317 1.434 7.769 3.973 -0.6706 -1.4343 1.3387 40915TIP3 OH279318 7.843 9.000 4.216 0.0939 -0.3183 -0.0162 40915TIP3 H179319 7.796 8.926 4.178 -0.0553 -0.9880 1.4295 40915TIP3 H279320 7.893 8.963 4.288 1.6947 0.6515 -0.5902 40916TIP3 OH279321 9.338 6.489 1.394 -0.2771 -0.3688 0.0497 40916TIP3 H179322 9.245 6.500 1.374 -0.0185 1.0150 -0.5147 40916TIP3 H279323 9.381 6.483 1.309 0.4126 1.7137 0.1985 40917TIP3 OH279324 6.070 9.411 1.624 -0.2458 -0.4537 0.2368 40917TIP3 H179325 6.074 9.425 1.529 1.2163 0.6509 0.4132 40917TIP3 H279326 6.072 9.316 1.635 0.4132 -0.5764 -0.8209 40918TIP3 OH279327 5.027 0.717 2.145 0.3951 -0.3176 0.1002 40918TIP3 H179328 5.073 0.800 2.134 -1.1071 0.6955 0.9847 40918TIP3 H279329 5.008 0.711 2.238 -1.7485 -0.3436 -0.2673 40919TIP3 OH279330 5.117 5.643 1.166 -0.3158 0.3808 0.5006 40919TIP3 H179331 5.177 5.714 1.190 1.7013 -1.1166 0.1690 40919TIP3 H279332 5.145 5.569 1.221 -1.6107 -0.4937 0.0256 40920TIP3 OH279333 2.393 7.830 2.433 -0.8600 0.6752 -0.0411 40920TIP3 H179334 2.348 7.775 2.497 0.2467 0.4998 0.6073 40920TIP3 H279335 2.376 7.920 2.463 0.4418 0.5768 1.0905 40921TIP3 OH279336 1.536 4.330 1.851 0.1675 0.2259 -0.2339 40921TIP3 H179337 1.489 4.390 1.793 0.0352 1.6883 1.3187 40921TIP3 H279338 1.626 4.330 1.819 0.7512 3.1790 1.1181 40922TIP3 OH279339 6.486 0.045 4.821 -0.0055 0.1811 0.1247 40922TIP3 H179340 6.541 -0.033 4.809 -2.1366 -1.4723 0.5870 40922TIP3 H279341 6.470 0.048 4.915 -0.1348 1.0769 0.0815 40923TIP3 OH279342 9.506 2.697 0.316 0.3372 0.4298 -0.5792 40923TIP3 H179343 9.520 2.605 0.339 0.3371 0.3719 -0.8045 40923TIP3 H279344 9.506 2.743 0.400 -1.1617 0.0375 -0.3359 40924TIP3 OH279345 6.298 7.956 2.653 0.1408 0.0138 -0.5506 40924TIP3 H179346 6.316 7.971 2.560 -1.0257 -0.0584 -0.7959 40924TIP3 H279347 6.368 8.003 2.698 1.2931 -0.7672 -1.4691 40925TIP3 OH279348 1.895 8.783 3.382 -0.5018 -0.1294 0.2660 40925TIP3 H179349 1.839 8.707 3.394 -1.9739 0.8424 -0.2167 40925TIP3 H279350 1.844 8.857 3.415 -0.1681 1.0012 -1.5535 40926TIP3 OH279351 9.211 6.791 2.075 -0.0814 -0.1392 0.5653 40926TIP3 H179352 9.137 6.850 2.058 -0.6522 -0.3900 2.0374 40926TIP3 H279353 9.171 6.712 2.111 0.7810 -0.9829 -0.2718 40927TIP3 OH279354 11.281 6.513 12.270 -0.5926 0.1738 0.4093 40927TIP3 H179355 11.195 6.470 12.266 -0.0987 -0.7641 -1.6270 40927TIP3 H279356 11.344 6.442 12.256 0.4806 0.9758 1.0212 40928TIP3 OH279357 1.652 3.790 0.348 -0.1487 -0.0707 0.4168 40928TIP3 H179358 1.623 3.744 0.427 0.1859 -0.0396 0.5621 40928TIP3 H279359 1.723 3.735 0.313 1.0097 0.8785 1.2016 40929TIP3 OH279360 3.486 3.174 3.453 0.0666 -0.1347 0.2344 40929TIP3 H179361 3.471 3.083 3.427 -4.5748 0.4806 -0.1693 40929TIP3 H279362 3.499 3.170 3.547 -0.4494 -1.2502 0.2763 40930TIP3 OH279363 5.188 3.687 3.879 0.6943 -0.5290 0.5929 40930TIP3 H179364 5.187 3.770 3.927 0.5105 -0.3334 0.2563 40930TIP3 H279365 5.223 3.709 3.793 0.2823 -0.7205 0.3687 40931TIP3 OH279366 11.345 10.266 4.530 0.1217 -0.1805 -0.4072 40931TIP3 H179367 11.311 10.260 4.441 1.9130 -0.4430 -1.1225 40931TIP3 H279368 11.379 10.179 4.549 1.7998 0.4236 -0.3916 40932TIP3 OH279369 8.225 2.322 12.745 -0.8285 -0.8597 0.0850 40932TIP3 H179370 8.287 2.371 12.691 0.2234 -0.6532 1.4287 40932TIP3 H279371 8.246 2.230 12.728 0.0654 -0.7867 0.7622 40933TIP3 OH279372 1.972 7.790 1.390 -0.2491 -0.2598 -0.0667 40933TIP3 H179373 2.011 7.715 1.435 -0.4718 -0.9951 -1.0837 40933TIP3 H279374 2.039 7.817 1.327 -0.3841 0.0674 -0.0695 40934TIP3 OH279375 10.068 1.336 4.901 0.2336 -0.1625 -0.5747 40934TIP3 H179376 10.138 1.278 4.933 1.4810 0.9925 -1.1016 40934TIP3 H279377 10.057 1.311 4.809 0.2701 -0.0408 -0.6118 40935TIP3 OH279378 2.650 9.206 3.342 -0.2889 -0.0126 -0.3724 40935TIP3 H179379 2.559 9.181 3.327 -0.1324 0.0791 -1.5104 40935TIP3 H279380 2.684 9.136 3.398 -0.6009 -0.9645 -1.3264 40936TIP3 OH279381 9.965 11.023 1.788 -0.7022 0.2464 -0.4504 40936TIP3 H179382 9.885 10.985 1.824 0.7176 -0.7643 1.9495 40936TIP3 H279383 9.973 11.108 1.832 0.8849 -0.8557 1.5523 40937TIP3 OH279384 2.479 8.204 5.177 0.2895 0.0881 0.3204 40937TIP3 H179385 2.450 8.286 5.136 -2.0125 -1.6197 -1.7723 40937TIP3 H279386 2.414 8.188 5.246 -0.5765 -0.9738 -0.6994 40938TIP3 OH279387 4.635 9.958 4.135 0.1688 -0.7070 0.2048 40938TIP3 H179388 4.655 9.998 4.220 -1.4605 0.6020 0.0198 40938TIP3 H279389 4.540 9.947 4.135 -0.1531 1.1519 -2.1706 40939TIP3 OH279390 6.511 7.435 1.268 1.0583 0.2001 0.9927 40939TIP3 H179391 6.512 7.475 1.182 -2.0353 -3.2056 -0.9207 40939TIP3 H279392 6.477 7.502 1.326 -0.8565 1.3689 -1.3362 40940TIP3 OH279393 9.441 9.157 1.858 -0.2892 -0.4261 0.1695 40940TIP3 H179394 9.394 9.202 1.928 0.3021 1.1992 -0.4278 40940TIP3 H279395 9.392 9.077 1.843 -2.0017 0.5078 0.5750 40941TIP3 OH279396 1.026 8.011 3.934 0.3077 -0.0846 -0.5773 40941TIP3 H179397 0.957 8.024 3.869 0.5689 -3.7691 -1.7668 40941TIP3 H279398 1.038 7.917 3.940 2.4965 0.1977 2.5970 40942TIP3 OH279399 11.467 8.946 12.988 0.0473 -0.5019 0.0621 40942TIP3 H179400 11.483 9.039 13.006 -1.7109 -0.1909 0.1934 40942TIP3 H279401 11.486 8.936 12.895 -0.3692 0.1382 -0.0997 40943TIP3 OH279402 0.770 6.345 3.504 -0.6660 -0.5090 -0.0143 40943TIP3 H179403 0.734 6.295 3.431 -1.1365 1.3077 -1.0864 40943TIP3 H279404 0.865 6.335 3.495 -0.7400 -2.7239 0.9572 40944TIP3 OH279405 9.853 8.446 4.704 0.6761 0.9332 0.0366 40944TIP3 H179406 9.852 8.384 4.631 0.1509 2.4585 -1.3255 40944TIP3 H279407 9.806 8.401 4.775 -4.3626 1.4691 -2.4753 40945TIP3 OH279408 8.937 9.026 0.277 0.3503 -0.2828 0.1591 40945TIP3 H179409 8.899 9.006 0.191 -2.4358 -0.9321 1.4527 40945TIP3 H279410 9.000 9.097 0.258 -0.6469 0.0635 -2.3074 40946TIP3 OH279411 9.908 10.757 1.260 0.1399 0.4962 -0.2594 40946TIP3 H179412 9.924 10.751 1.354 -0.6391 -1.0533 -0.1912 40946TIP3 H279413 9.888 10.667 1.233 2.9167 0.3614 -2.4061 40947TIP3 OH279414 3.489 10.022 0.324 -0.3081 -0.0681 -0.0552 40947TIP3 H179415 3.426 9.978 0.380 -3.1659 0.8480 -2.3045 40947TIP3 H279416 3.536 9.951 0.280 -2.3836 -0.9070 -1.0286 40948TIP3 OH279417 0.304 11.303 1.286 -0.1377 -0.1606 -0.2202 40948TIP3 H179418 0.334 11.391 1.307 -1.0524 -0.2127 1.4018 40948TIP3 H279419 0.211 11.312 1.268 -0.6193 -1.0230 1.6499 40949TIP3 OH279420 10.610 9.343 3.786 -0.3096 -0.3185 -0.2668 40949TIP3 H179421 10.697 9.316 3.815 0.1082 2.3494 1.2982 40949TIP3 H279422 10.625 9.420 3.732 -1.7080 1.0844 1.2187 40950TIP3 OH279423 6.105 9.790 4.800 0.0113 0.6017 -0.0386 40950TIP3 H179424 6.109 9.716 4.739 -2.2159 -0.7988 1.3336 40950TIP3 H279425 6.046 9.852 4.757 -1.5748 -0.3911 0.6032 40951TIP3 OH279426 8.443 0.136 3.950 -0.0409 0.3359 0.0054 40951TIP3 H179427 8.411 0.109 3.864 -0.6358 0.0460 0.3096 40951TIP3 H279428 8.399 0.219 3.968 1.1764 1.1351 -0.5804 40952TIP3 OH279429 2.566 8.810 0.074 -0.1414 0.7454 -0.2245 40952TIP3 H179430 2.646 8.785 0.027 -1.7123 -1.3017 -2.0304 40952TIP3 H279431 2.560 8.748 0.147 0.9590 2.2786 1.2353 40953TIP3 OH279432 4.041 2.037 1.480 -0.0729 0.3527 0.1879 40953TIP3 H179433 4.025 2.132 1.474 0.5637 0.3783 -2.0277 40953TIP3 H279434 4.008 2.003 1.397 1.8869 -1.0312 -0.0697 40954TIP3 OH279435 0.460 0.678 12.188 0.1548 -0.4841 -0.6099 40954TIP3 H179436 0.530 0.648 12.130 0.0863 0.4345 -1.2009 40954TIP3 H279437 0.505 0.709 12.266 0.2980 -1.1522 -0.4208 40955TIP3 OH279438 2.928 5.931 5.078 0.3098 -0.0788 -0.7733 40955TIP3 H179439 2.996 5.864 5.087 1.2935 1.0451 0.4909 40955TIP3 H279440 2.973 6.005 5.036 -0.5328 0.1276 -1.3321 40956TIP3 OH279441 7.807 8.423 9.767 -0.4452 -0.1520 -0.3229 40956TIP3 H179442 7.803 8.424 9.862 0.8425 -0.3736 -0.2506 40956TIP3 H279443 7.717 8.403 9.739 -1.0816 1.0128 0.8006 40957TIP3 OH279444 5.636 1.879 2.657 -0.3779 0.0047 0.0746 40957TIP3 H179445 5.620 1.898 2.750 -1.6112 -0.8420 0.0638 40957TIP3 H279446 5.586 1.799 2.640 -0.9345 0.6545 -1.5486 40958TIP3 OH279447 9.136 8.170 2.763 -0.4767 -0.0646 0.3344 40958TIP3 H179448 9.172 8.081 2.758 -0.7166 -0.1531 0.1647 40958TIP3 H279449 9.204 8.221 2.807 0.1086 -0.0999 -0.5150 40959TIP3 OH279450 1.930 1.769 2.419 0.2052 0.4004 0.2073 40959TIP3 H179451 1.842 1.781 2.383 0.4028 1.4140 0.0175 40959TIP3 H279452 1.955 1.680 2.393 -0.1880 0.6321 -1.0284 40960TIP3 OH279453 2.057 7.311 3.567 0.7507 -0.6229 -0.4320 40960TIP3 H179454 2.068 7.272 3.480 -0.6211 1.3053 -1.5736 40960TIP3 H279455 2.066 7.405 3.552 -0.3928 -0.1683 1.3416 40961TIP3 OH279456 11.573 3.014 4.173 0.2585 -0.6366 -0.1152 40961TIP3 H179457 11.566 3.036 4.080 2.2507 0.4192 -0.0687 40961TIP3 H279458 11.483 2.997 4.200 -0.8773 2.4819 -1.4338 40962TIP3 OH279459 4.469 7.187 13.398 0.5148 -0.5460 0.2562 40962TIP3 H179460 4.389 7.225 13.361 1.2928 -0.7673 -1.8398 40962TIP3 H279461 4.525 7.262 13.416 0.5205 -0.4709 -0.0576 40963TIP3 OH279462 1.716 1.576 2.175 0.0418 -0.4517 -0.0425 40963TIP3 H179463 1.809 1.565 2.197 -0.0309 1.5739 1.6248 40963TIP3 H279464 1.710 1.551 2.082 2.4743 0.3607 -0.4967 40964TIP3 OH279465 0.154 7.710 4.513 -0.0553 -0.2612 0.5762 40964TIP3 H179466 0.066 7.729 4.480 0.1147 -0.7914 -0.2083 40964TIP3 H279467 0.170 7.620 4.487 0.4536 -0.3967 1.3291 40965TIP3 OH279468 0.206 5.149 11.870 0.2063 0.0157 0.5639 40965TIP3 H179469 0.212 5.053 11.866 -2.8142 -0.3409 1.4460 40965TIP3 H279470 0.112 5.166 11.860 0.6950 2.9229 0.2898 40966TIP3 OH279471 2.529 10.685 10.618 -0.1949 -0.0660 0.1769 40966TIP3 H179472 2.442 10.661 10.586 0.7257 -1.8859 -1.1290 40966TIP3 H279473 2.565 10.741 10.549 0.1340 -0.3667 0.1010 40967TIP3 OH279474 7.246 9.740 1.921 -0.6071 -0.5847 -0.3881 40967TIP3 H179475 7.342 9.746 1.915 -0.5511 0.7635 1.0779 40967TIP3 H279476 7.229 9.736 2.015 -2.0697 1.6845 -0.4948 40968TIP3 OH279477 6.518 3.237 13.454 0.1481 -0.4923 -0.2301 40968TIP3 H179478 6.557 3.324 13.459 -0.7117 -0.1311 0.7555 40968TIP3 H279479 6.583 3.178 13.492 0.0536 -0.0193 0.6790 40969TIP3 OH279480 3.078 4.729 10.644 -0.3165 -0.3476 0.8808 40969TIP3 H179481 2.997 4.771 10.676 -0.2726 -0.4890 1.1867 40969TIP3 H279482 3.127 4.710 10.724 0.5117 0.7143 0.6343 40970TIP3 OH279483 9.605 5.263 0.701 0.2940 -0.4329 0.1010 40970TIP3 H179484 9.611 5.197 0.633 0.0404 -0.3518 -0.0011 40970TIP3 H279485 9.650 5.224 0.776 2.1187 0.1719 -0.6296 40971TIP3 OH279486 10.070 5.177 13.302 0.4242 0.7000 0.0632 40971TIP3 H179487 10.056 5.111 13.234 2.0455 -1.2063 1.4354 40971TIP3 H279488 9.983 5.198 13.335 -0.1452 -0.8469 -0.3874 40972TIP3 OH279489 1.346 7.901 11.280 0.4787 0.1005 -0.1337 40972TIP3 H179490 1.256 7.890 11.309 0.7727 0.8951 1.1625 40972TIP3 H279491 1.365 7.821 11.231 -0.0132 -1.5021 2.0833 40973TIP3 OH279492 11.357 10.838 12.507 0.2017 0.5015 -0.3969 40973TIP3 H179493 11.343 10.761 12.452 1.8263 1.3995 -2.2061 40973TIP3 H279494 11.452 10.852 12.506 0.1600 1.3064 1.6695 40974TIP3 OH279495 9.227 4.475 11.519 -0.4987 0.0404 -0.2449 40974TIP3 H179496 9.306 4.468 11.466 -0.6999 2.7490 -1.0304 40974TIP3 H279497 9.162 4.422 11.472 1.2357 -4.2118 1.6188 40975TIP3 OH279498 0.588 9.116 13.269 0.1209 -0.1158 0.1281 40975TIP3 H179499 0.598 9.166 13.350 -0.5525 -0.7373 0.6071 40975TIP3 H279500 0.672 9.072 13.258 0.8865 1.4365 -0.5412 40976TIP3 OH279501 7.594 4.711 13.294 0.3038 -0.5895 -0.1888 40976TIP3 H179502 7.519 4.749 13.339 0.2415 -0.3235 -0.5162 40976TIP3 H279503 7.656 4.691 13.364 -0.3702 -1.5142 0.1721 40977TIP3 OH279504 3.747 11.475 2.090 -0.0089 -0.0027 -0.5525 40977TIP3 H179505 3.671 11.465 2.147 -0.0340 0.1069 -0.5663 40977TIP3 H279506 3.734 11.560 2.047 0.5665 0.4440 0.1276 40978TIP3 OH279507 1.618 8.585 3.636 -0.1245 0.1193 0.3880 40978TIP3 H179508 1.620 8.629 3.551 0.1554 0.4409 0.5596 40978TIP3 H279509 1.529 8.598 3.667 -0.6642 -1.2383 -0.4948 40979TIP3 OH279510 7.463 8.989 12.523 0.3600 0.5074 -0.2344 40979TIP3 H179511 7.545 9.009 12.568 0.8017 1.0100 -1.2274 40979TIP3 H279512 7.486 8.988 12.430 -0.2332 -1.8610 -0.4328 40980TIP3 OH279513 8.106 7.368 4.280 0.1800 0.3509 0.2896 40980TIP3 H179514 8.011 7.356 4.281 0.3792 -1.7000 -0.8069 40980TIP3 H279515 8.131 7.367 4.373 -0.9296 1.8352 0.6358 40981TIP3 OH279516 4.303 3.069 2.055 -0.3016 0.0647 0.2902 40981TIP3 H179517 4.226 3.021 2.024 0.8606 -3.9101 2.9077 40981TIP3 H279518 4.291 3.076 2.149 1.3977 1.7013 0.4450 40982TIP3 OH279519 7.553 9.819 3.728 -0.4127 0.2214 -0.6351 40982TIP3 H179520 7.464 9.823 3.762 -1.2800 -1.2140 -2.4955 40982TIP3 H279521 7.608 9.806 3.805 -1.9928 -0.5800 0.4207 40983TIP3 OH279522 4.214 9.321 1.210 0.1682 0.4562 0.1511 40983TIP3 H179523 4.205 9.411 1.176 0.8260 0.4723 -0.0009 40983TIP3 H279524 4.125 9.294 1.231 -0.3392 0.3121 -1.9682 40984TIP3 OH279525 5.937 9.492 3.000 -0.3605 -0.2061 0.6918 40984TIP3 H179526 6.009 9.449 2.954 0.5493 -0.1663 2.0542 40984TIP3 H279527 5.962 9.584 3.004 -0.2401 -0.2764 1.6219 40985TIP3 OH279528 0.524 11.129 3.437 0.2689 0.2133 0.0021 40985TIP3 H179529 0.472 11.058 3.474 1.1792 -0.3635 0.2185 40985TIP3 H279530 0.609 11.089 3.419 1.0584 1.4301 0.8450 40986TIP3 OH279531 3.885 9.168 4.093 -0.4638 0.4161 0.1072 40986TIP3 H179532 3.884 9.261 4.116 0.2690 0.4519 0.0064 40986TIP3 H279533 3.916 9.166 4.002 0.5352 0.0023 0.4516 40987TIP3 OH279534 0.635 8.270 2.675 -0.1930 0.0511 -0.0108 40987TIP3 H179535 0.605 8.284 2.585 -0.2360 0.7026 0.1011 40987TIP3 H279536 0.730 8.259 2.668 -0.1437 0.4950 -0.1016 40988TIP3 OH279537 2.818 6.016 5.301 0.4059 0.1033 -0.4455 40988TIP3 H179538 2.787 5.929 5.326 0.4923 0.1674 -0.1005 40988TIP3 H279539 2.853 6.006 5.213 0.0729 -0.1300 -0.5516 40989TIP3 OH279540 3.136 4.707 1.631 -0.4895 0.3423 0.5719 40989TIP3 H179541 3.188 4.783 1.657 -0.4452 0.1611 1.0229 40989TIP3 H279542 3.153 4.642 1.699 0.2250 -0.4196 -0.3160 40990TIP3 OH279543 2.162 0.392 3.670 -0.3879 0.3162 0.5022 40990TIP3 H179544 2.214 0.468 3.642 -0.2103 0.8091 2.0837 40990TIP3 H279545 2.074 0.428 3.683 -0.1282 0.4711 2.0362 40991TIP3 OH279546 2.105 4.004 11.863 0.1678 -0.7001 0.2053 40991TIP3 H179547 2.186 3.988 11.912 0.1616 0.5784 0.6766 40991TIP3 H279548 2.118 4.091 11.824 -0.5567 -0.9401 -0.5944 40992TIP3 OH279549 1.736 4.402 3.871 0.1198 -0.3675 0.5388 40992TIP3 H179550 1.686 4.480 3.848 0.9448 0.4916 1.5857 40992TIP3 H279551 1.707 4.380 3.960 1.7963 0.3317 1.2826 40993TIP3 OH279552 2.271 2.949 2.417 -0.4982 0.4495 0.1085 40993TIP3 H179553 2.189 2.907 2.390 -0.2014 -0.8407 1.1009 40993TIP3 H279554 2.330 2.876 2.437 1.1962 1.3559 -1.3733 40994TIP3 OH279555 1.454 4.774 13.184 0.5555 -0.1047 -0.5425 40994TIP3 H179556 1.547 4.764 13.161 1.2554 2.8747 0.5208 40994TIP3 H279557 1.452 4.761 13.279 -0.0355 0.2892 -0.5006 40995TIP3 OH279558 10.312 11.131 3.553 -0.1986 -0.4930 -0.1033 40995TIP3 H179559 10.238 11.150 3.497 -0.5846 0.0758 0.5809 40995TIP3 H279560 10.321 11.209 3.609 0.5039 -0.8197 0.2616 40996TIP3 OH279561 0.218 5.408 1.339 0.0231 -0.2739 0.2276 40996TIP3 H179562 0.197 5.453 1.257 -1.4733 0.8369 1.1750 40996TIP3 H279563 0.312 5.421 1.350 0.2068 -0.2612 -1.1969 40997TIP3 OH279564 5.479 9.085 0.391 0.3109 -0.1902 0.0980 40997TIP3 H179565 5.404 9.120 0.438 0.4743 -1.3000 1.2395 40997TIP3 H279566 5.441 9.034 0.319 -0.1481 -2.1442 1.6521 40998TIP3 OH279567 0.500 3.295 2.794 -0.2085 0.8942 0.7882 40998TIP3 H179568 0.529 3.207 2.771 -1.6874 0.3742 0.8183 40998TIP3 H279569 0.502 3.343 2.711 -2.8222 -0.2054 -0.0436 40999TIP3 OH279570 0.723 9.308 0.819 -0.6613 -0.4811 0.0184 40999TIP3 H179571 0.802 9.362 0.819 -1.9291 1.5144 -1.2085 40999TIP3 H279572 0.705 9.293 0.912 -0.3978 1.5154 0.4444 41000TIP3 OH279573 1.800 6.961 4.944 0.1672 -0.3214 -0.8728 41000TIP3 H179574 1.815 6.970 4.850 -1.8971 -0.3114 -1.2452 41000TIP3 H279575 1.844 7.036 4.983 0.9793 -0.2847 -1.8302 41001TIP3 OH279576 4.555 1.995 9.436 0.2035 -0.3589 0.5042 41001TIP3 H179577 4.612 1.976 9.362 -0.2574 0.8439 -0.1919 41001TIP3 H279578 4.476 2.032 9.396 1.1788 3.4559 1.6522 41002TIP3 OH279579 1.531 7.951 5.513 0.4047 -0.1876 0.3065 41002TIP3 H179580 1.590 7.930 5.440 1.8417 -0.0134 1.3707 41002TIP3 H279581 1.497 8.038 5.492 -1.2969 -1.1952 -1.4269 41003TIP3 OH279582 9.883 8.996 9.497 -0.2261 0.0524 -0.0820 41003TIP3 H179583 9.847 9.038 9.419 -1.0998 -1.0077 -0.2652 41003TIP3 H279584 9.931 8.921 9.463 -0.2098 -0.1390 0.3681 41004TIP3 OH279585 0.139 1.352 1.986 -0.3102 1.1657 -0.2166 41004TIP3 H179586 0.097 1.275 2.024 -0.3543 1.6582 0.7498 41004TIP3 H279587 0.111 1.425 2.041 1.2116 1.6059 0.0382 41005TIP3 OH279588 2.774 10.859 2.586 0.1817 0.0189 -0.2893 41005TIP3 H179589 2.716 10.784 2.597 -1.4567 1.0153 -1.7258 41005TIP3 H279590 2.847 10.826 2.534 0.8755 -1.1979 1.3708 41006TIP3 OH279591 10.863 10.615 0.510 -0.2218 -0.0870 -0.2087 41006TIP3 H179592 10.921 10.542 0.531 -2.6574 -1.8271 0.9016 41006TIP3 H279593 10.869 10.624 0.415 0.5824 -1.3232 -0.2991 41007TIP3 OH279594 3.031 0.761 1.464 -0.4665 0.6015 -0.5151 41007TIP3 H179595 2.948 0.724 1.432 -0.2122 0.3394 -0.8756 41007TIP3 H279596 3.079 0.783 1.384 -0.2156 0.8220 -0.3041 41008TIP3 OH279597 1.451 4.795 0.410 -0.7432 -0.0319 -0.2116 41008TIP3 H179598 1.538 4.824 0.382 -0.6059 -1.1320 -0.9952 41008TIP3 H279599 1.392 4.863 0.380 -0.7880 -1.6819 -4.5615 41009TIP3 OH279600 9.613 9.946 9.819 -0.3686 0.0463 -0.0082 41009TIP3 H179601 9.693 9.902 9.791 -0.1589 0.0608 0.5600 41009TIP3 H279602 9.642 10.006 9.888 -0.5978 1.2659 -0.9392 41010TIP3 OH279603 1.901 8.411 3.150 -0.1232 0.4671 -0.1776 41010TIP3 H179604 1.901 8.316 3.133 -0.3143 0.5242 -0.5102 41010TIP3 H279605 1.992 8.432 3.169 0.1715 0.4516 -1.4709 41011TIP3 OH279606 1.022 7.821 5.184 -0.2166 0.0667 0.0987 41011TIP3 H179607 0.980 7.744 5.222 1.3892 -1.6618 -1.4580 41011TIP3 H279608 1.061 7.866 5.259 2.8152 -3.1926 0.7553 41012TIP3 OH279609 5.685 0.061 0.825 -0.4712 0.9371 0.5295 41012TIP3 H179610 5.666 0.021 0.741 -1.0568 -0.8920 1.4899 41012TIP3 H279611 5.615 0.125 0.838 0.0642 1.8075 -0.6898 41013TIP3 OH279612 3.696 9.272 2.272 -0.2068 -0.3069 0.1154 41013TIP3 H179613 3.655 9.322 2.342 1.6789 -0.4162 1.3361 41013TIP3 H279614 3.762 9.330 2.236 0.4115 -1.0850 -0.0308 41014TIP3 OH279615 10.533 9.853 0.042 0.2502 -0.4420 -0.1539 41014TIP3 H179616 10.521 9.767 0.081 0.7928 -1.0419 -1.2459 41014TIP3 H279617 10.534 9.914 0.116 -0.3078 -1.3479 0.6136 41015TIP3 OH279618 10.485 7.240 2.516 -0.0347 0.2819 -0.0091 41015TIP3 H179619 10.439 7.244 2.600 -0.2469 1.2600 -0.1602 41015TIP3 H279620 10.416 7.247 2.450 -0.1345 -2.7348 -0.3681 41016TIP3 OH279621 1.395 6.924 2.092 -0.2746 -0.2955 -0.0829 41016TIP3 H179622 1.460 6.868 2.135 -0.1881 0.5353 0.8888 41016TIP3 H279623 1.362 6.870 2.020 1.2507 -0.8475 -0.4041 41017TIP3 OH279624 8.523 1.414 11.447 -0.4666 -0.0020 0.1729 41017TIP3 H179625 8.491 1.349 11.510 -0.3352 0.9892 1.2946 41017TIP3 H279626 8.481 1.389 11.364 -0.6956 -1.2973 0.6489 41018TIP3 OH279627 5.579 0.735 4.730 0.2447 -0.1683 0.2136 41018TIP3 H179628 5.486 0.736 4.750 0.0002 -2.0335 -0.6322 41018TIP3 H279629 5.587 0.792 4.653 -0.4867 -1.1607 -0.6424 41019TIP3 OH279630 5.175 0.472 12.547 0.4269 -0.9029 0.3304 41019TIP3 H179631 5.109 0.459 12.616 0.8526 0.5107 1.0382 41019TIP3 H279632 5.124 0.487 12.468 -0.1122 -0.3362 0.7706 41020TIP3 OH279633 9.159 7.260 4.062 -0.5338 -0.9006 -0.0702 41020TIP3 H179634 9.167 7.291 4.152 0.3742 -0.1277 -0.4006 41020TIP3 H279635 9.245 7.223 4.041 -0.1327 0.5703 -1.1990 41021TIP3 OH279636 7.086 8.241 0.890 -0.0039 -0.7434 0.4948 41021TIP3 H179637 7.163 8.253 0.945 1.0092 0.3288 -1.0776 41021TIP3 H279638 7.115 8.183 0.819 -0.2173 0.6777 -0.8163 41022TIP3 OH279639 3.240 0.266 4.391 -0.4034 0.2707 0.0179 41022TIP3 H179640 3.236 0.233 4.301 2.4979 0.3831 -0.2497 41022TIP3 H279641 3.149 0.268 4.420 -1.2760 -1.5002 -2.2770 41023TIP3 OH279642 10.701 9.340 1.451 0.2456 -0.5667 -0.3865 41023TIP3 H179643 10.725 9.429 1.427 0.1219 -1.0237 -2.3762 41023TIP3 H279644 10.780 9.304 1.491 0.8395 -0.0546 -1.0678 41024TIP3 OH279645 10.271 9.988 1.460 0.1762 0.1082 -0.1344 41024TIP3 H179646 10.245 9.928 1.390 -0.4113 2.1031 -1.7458 41024TIP3 H279647 10.363 9.966 1.477 -0.6595 -2.8383 1.1357 41025TIP3 OH279648 2.895 8.823 2.930 0.5947 -0.2028 -0.5321 41025TIP3 H179649 2.888 8.846 2.837 1.8644 1.2921 -0.2997 41025TIP3 H279650 2.952 8.890 2.967 -0.3948 -0.4017 1.4748 41026TIP3 OH279651 4.886 6.389 2.839 -0.0059 0.3254 0.7758 41026TIP3 H179652 4.966 6.370 2.888 0.2023 -1.7934 -0.2314 41026TIP3 H279653 4.819 6.335 2.881 -1.3047 3.0121 2.4009 41027TIP3 OH279654 9.132 7.641 4.400 0.0905 0.0397 -0.5564 41027TIP3 H179655 9.131 7.604 4.488 -1.6611 -0.3486 -0.7106 41027TIP3 H279656 9.061 7.705 4.400 -0.4401 -0.5099 -1.9027 41028TIP3 OH279657 1.992 1.667 2.689 -0.3250 -0.5260 -0.6741 41028TIP3 H179658 2.009 1.697 2.599 0.6587 0.5932 -0.1410 41028TIP3 H279659 2.047 1.589 2.698 -1.3942 -1.4071 -1.4288 41029TIP3 OH279660 4.098 0.678 4.316 -1.0112 -0.1015 0.0738 41029TIP3 H179661 4.061 0.625 4.387 -1.4557 1.1338 0.8090 41029TIP3 H279662 4.071 0.634 4.236 -1.5453 -0.8546 0.6558 41030TIP3 OH279663 4.271 2.392 2.003 0.0561 0.1194 -0.1840 41030TIP3 H179664 4.357 2.397 1.961 -0.6826 1.4188 -1.6283 41030TIP3 H279665 4.276 2.456 2.074 0.7912 -0.9672 0.7776 41031TIP3 OH279666 2.400 2.793 4.227 -0.1488 -0.1206 -0.0716 41031TIP3 H179667 2.353 2.865 4.185 1.3495 1.5479 0.9496 41031TIP3 H279668 2.388 2.808 4.320 2.6201 0.6389 0.2582 41032TIP3 OH279669 1.799 4.053 4.917 -0.1339 0.1183 -0.2953 41032TIP3 H179670 1.863 4.002 4.867 0.0441 -0.7541 0.7789 41032TIP3 H279671 1.743 3.987 4.959 -1.5049 0.8592 -0.8873 41033TIP3 OH279672 2.247 5.753 3.706 -0.4154 -0.3168 -0.1372 41033TIP3 H179673 2.231 5.659 3.696 0.8774 -0.4555 -1.3154 41033TIP3 H279674 2.187 5.795 3.644 -0.0432 -0.4772 -0.6171 41034TIP3 OH279675 10.439 3.159 3.149 -0.1866 -0.1612 -0.6293 41034TIP3 H179676 10.444 3.163 3.053 -1.1794 2.5684 -0.6286 41034TIP3 H279677 10.519 3.202 3.179 -0.7816 0.7445 -0.2860 41035TIP3 OH279678 2.794 11.365 3.196 0.2017 0.1259 -0.2636 41035TIP3 H179679 2.807 11.271 3.207 1.4301 0.4087 0.8946 41035TIP3 H279680 2.854 11.389 3.125 -0.2028 0.0256 -0.6442 41036TIP3 OH279681 7.761 8.639 1.365 -0.5092 0.3776 0.6394 41036TIP3 H179682 7.779 8.557 1.320 -0.9759 1.3504 -1.4455 41036TIP3 H279683 7.665 8.643 1.372 -0.4918 0.7498 0.7053 41037TIP3 OH279684 1.432 6.526 10.263 0.5860 -0.1413 -0.3213 41037TIP3 H179685 1.455 6.600 10.319 0.6203 0.9081 -1.6716 41037TIP3 H279686 1.480 6.452 10.300 1.8507 0.8591 0.1084 41038TIP3 OH279687 11.030 2.582 3.880 0.3525 -0.4028 -0.7893 41038TIP3 H179688 11.120 2.603 3.906 -0.5563 0.5067 2.0452 41038TIP3 H279689 11.022 2.488 3.893 0.2432 -0.1273 1.5620 41039TIP3 OH279690 3.231 6.424 1.406 -0.1278 -0.4571 -0.1406 41039TIP3 H179691 3.302 6.448 1.466 0.6961 1.3432 -1.6999 41039TIP3 H279692 3.155 6.413 1.462 0.5497 1.3602 1.2452 41040TIP3 OH279693 8.668 3.729 12.359 -0.4875 0.6792 0.1103 41040TIP3 H179694 8.687 3.716 12.266 -1.9162 0.9335 -0.2446 41040TIP3 H279695 8.608 3.803 12.361 -1.8650 -0.3971 1.0537 41041TIP3 OH279696 11.124 3.400 3.772 0.0596 -0.0196 -0.4213 41041TIP3 H179697 11.200 3.342 3.769 0.0028 -0.1945 1.0983 41041TIP3 H279698 11.055 3.346 3.812 -0.3348 0.7161 -0.0989 41042TIP3 OH279699 10.123 4.948 13.087 -0.2215 0.4668 -0.2922 41042TIP3 H179700 10.177 4.937 13.166 0.3736 0.5675 -0.6787 41042TIP3 H279701 10.123 4.861 13.047 -1.5850 0.0866 0.4759 41043TIP3 OH279702 5.485 7.933 0.523 -0.0541 0.2464 -0.0114 41043TIP3 H179703 5.565 7.951 0.572 0.3085 0.3436 -0.6252 41043TIP3 H279704 5.450 8.020 0.502 -0.3316 0.2029 0.2807 41044TIP3 OH279705 4.405 4.331 2.575 -0.2495 -0.1573 -0.0664 41044TIP3 H179706 4.415 4.238 2.592 -1.6531 -0.2308 0.5622 41044TIP3 H279707 4.311 4.348 2.588 -0.1701 1.1777 -0.9860 41045TIP3 OH279708 0.464 6.447 3.280 0.2362 0.1727 -0.1485 41045TIP3 H179709 0.472 6.352 3.294 1.7068 0.3010 0.0566 41045TIP3 H279710 0.505 6.462 3.194 -0.6455 0.5427 -0.5157 41046TIP3 OH279711 3.764 8.185 0.797 -0.3304 0.5842 -0.2527 41046TIP3 H179712 3.778 8.133 0.717 0.4139 0.2931 0.0592 41046TIP3 H279713 3.842 8.168 0.850 -0.5060 1.3135 0.2454 41047TIP3 OH279714 9.923 4.014 3.426 -0.3533 -0.4858 -0.1779 41047TIP3 H179715 9.933 3.953 3.500 1.4691 0.3776 0.3692 41047TIP3 H279716 10.002 4.000 3.373 1.4185 2.9347 1.2395 41048TIP3 OH279717 0.568 3.149 1.422 -0.2728 -0.2310 0.4905 41048TIP3 H179718 0.614 3.147 1.338 -1.5033 0.5030 -0.2237 41048TIP3 H279719 0.567 3.241 1.446 -0.3605 -0.3851 1.0764 41049TIP3 OH279720 5.739 3.317 3.300 -1.2932 0.1316 -0.0143 41049TIP3 H179721 5.675 3.383 3.273 -1.0290 -0.0548 -1.1460 41049TIP3 H279722 5.722 3.242 3.243 -1.1433 -0.5314 0.8012 41050TIP3 OH279723 10.858 8.419 12.816 0.0858 -0.3119 -0.2189 41050TIP3 H179724 10.910 8.493 12.784 -0.0186 0.2090 0.7589 41050TIP3 H279725 10.798 8.458 12.880 -0.4740 -1.1391 -0.2277 41051TIP3 OH279726 4.343 8.036 3.583 0.0922 -0.0468 0.2464 41051TIP3 H179727 4.264 8.088 3.574 0.8068 1.5455 2.3213 41051TIP3 H279728 4.339 8.000 3.672 1.4267 -0.3620 0.2083 41052TIP3 OH279729 5.332 6.049 3.416 -0.2791 -0.3264 -0.2967 41052TIP3 H179730 5.400 6.116 3.405 0.9829 -1.5476 -0.2484 41052TIP3 H279731 5.297 6.065 3.504 -0.4819 0.6840 -0.5483 41053TIP3 OH279732 3.933 8.112 1.384 0.1051 0.0037 0.0820 41053TIP3 H179733 3.909 8.150 1.469 -1.2302 0.7137 -0.5882 41053TIP3 H279734 4.028 8.100 1.390 -0.0595 -0.7725 1.9886 41054TIP3 OH279735 10.833 1.030 1.378 -0.2726 0.1358 -0.6350 41054TIP3 H179736 10.908 1.015 1.320 0.8267 -0.3365 0.8390 41054TIP3 H279737 10.825 1.125 1.383 1.3101 0.2586 0.4471 41055TIP3 OH279738 3.245 2.256 3.008 -0.3905 -1.0022 0.1801 41055TIP3 H179739 3.203 2.236 2.924 -0.6800 -1.1921 0.3679 41055TIP3 H279740 3.177 2.299 3.060 0.3202 0.8318 -0.3378 41056TIP3 OH279741 5.012 8.587 9.333 -0.1348 0.2844 0.4580 41056TIP3 H179742 4.972 8.558 9.414 1.2542 -2.3169 0.3209 41056TIP3 H279743 4.943 8.576 9.267 0.1203 -2.4666 0.5145 41057TIP3 OH279744 3.347 2.933 0.002 -0.2188 0.5281 0.4296 41057TIP3 H179745 3.316 2.865 0.062 -1.3013 0.4147 -0.2399 41057TIP3 H279746 3.307 3.013 0.034 0.1024 0.6600 0.5077 41058TIP3 OH279747 7.251 9.254 5.079 -0.0913 0.4270 -0.4186 41058TIP3 H179748 7.341 9.268 5.049 0.9065 -2.0920 1.0896 41058TIP3 H279749 7.207 9.210 5.006 0.1133 0.9919 -0.8843 41059TIP3 OH279750 3.876 0.030 12.343 -0.2485 0.8242 -0.1183 41059TIP3 H179751 3.869 0.108 12.289 -1.0088 2.1459 1.7972 41059TIP3 H279752 3.962 -0.007 12.320 0.3860 2.5439 -0.6590 41060TIP3 OH279753 0.774 5.393 13.483 -0.7988 0.6397 -0.2138 41060TIP3 H179754 0.687 5.405 13.444 -0.3544 0.9830 -1.1171 41060TIP3 H279755 0.823 5.343 13.418 0.0104 1.3532 -0.1709 41061TIP3 OH279756 9.588 9.730 0.341 0.2820 0.5426 0.0692 41061TIP3 H179757 9.638 9.655 0.373 -1.2490 -0.4316 0.2853 41061TIP3 H279758 9.652 9.785 0.296 1.4614 -0.8461 -0.0064 41062TIP3 OH279759 5.401 7.713 4.014 0.8781 0.1628 -0.2290 41062TIP3 H179760 5.358 7.735 4.096 0.3197 -0.3701 -0.3752 41062TIP3 H279761 5.351 7.760 3.947 0.0289 -1.0783 -0.4833 41063TIP3 OH279762 6.369 8.928 9.926 0.1471 0.4011 -0.0027 41063TIP3 H179763 6.303 8.898 9.989 0.4428 1.7894 1.0195 41063TIP3 H279764 6.320 8.945 9.846 -0.3462 -0.7752 0.0345 41064TIP3 OH279765 3.063 7.838 10.369 0.1695 0.0448 -0.3650 41064TIP3 H179766 3.100 7.817 10.283 0.6938 1.4605 -0.5080 41064TIP3 H279767 3.056 7.933 10.370 -1.0912 -0.0288 0.6657 41065TIP3 OH279768 6.072 9.066 2.753 0.2478 0.4204 -0.4300 41065TIP3 H179769 5.991 9.052 2.703 -1.1224 4.3157 0.2668 41065TIP3 H279770 6.064 9.007 2.828 -1.1076 -0.5293 -1.2696 41066TIP3 OH279771 5.106 4.413 3.777 0.3273 -0.0702 0.6526 41066TIP3 H179772 5.141 4.438 3.862 1.9336 0.4974 -0.1228 41066TIP3 H279773 5.108 4.494 3.726 0.7063 -0.6878 -0.3401 41067TIP3 OH279774 6.884 10.257 2.065 0.2344 0.1220 -0.1557 41067TIP3 H179775 6.873 10.272 1.971 1.0697 0.6491 -0.1771 41067TIP3 H279776 6.868 10.342 2.105 -1.5035 -0.3880 0.3286 41068TIP3 OH279777 3.814 10.431 4.491 -0.5392 0.3362 0.6843 41068TIP3 H179778 3.867 10.453 4.414 1.1750 -0.9134 1.4324 41068TIP3 H279779 3.763 10.355 4.462 -2.4695 1.9029 -0.2276 41069TIP3 OH279780 1.822 6.573 0.768 0.1453 0.1551 -0.2720 41069TIP3 H179781 1.761 6.509 0.803 -2.2496 0.3071 -3.7365 41069TIP3 H279782 1.895 6.521 0.735 -0.6153 -0.5732 -0.8356 41070TIP3 OH279783 10.193 6.218 1.587 -0.5418 -0.1458 0.2977 41070TIP3 H179784 10.172 6.170 1.667 2.3668 1.0991 1.9573 41070TIP3 H279785 10.178 6.310 1.609 0.7058 0.2481 -0.3915 41071TIP3 OH279786 2.235 10.932 2.218 -0.2900 0.0359 -0.0345 41071TIP3 H179787 2.214 10.842 2.242 0.1516 -0.5278 -1.6335 41071TIP3 H279788 2.276 10.925 2.132 0.3485 1.7148 0.0972 41072TIP3 OH279789 5.264 7.734 4.254 -0.4010 0.0694 0.5537 41072TIP3 H179790 5.275 7.804 4.319 -1.1086 1.1679 -0.4847 41072TIP3 H279791 5.171 7.736 4.232 -0.0766 0.1125 -0.9184 41073TIP3 OH279792 8.989 8.406 3.994 -0.0096 0.2207 0.1287 41073TIP3 H179793 8.920 8.367 3.940 1.7881 0.7548 -2.7632 41073TIP3 H279794 8.951 8.487 4.027 -0.4192 1.2172 -2.5722 41074TIP3 OH279795 1.593 7.992 3.084 0.1309 -0.8235 0.7821 41074TIP3 H179796 1.687 7.978 3.077 0.1091 -1.5177 1.7030 41074TIP3 H279797 1.572 7.973 3.175 -1.3420 -3.6570 -0.0147 41075TIP3 OH279798 7.200 1.400 9.298 -0.0137 0.4233 0.0617 41075TIP3 H179799 7.275 1.432 9.348 1.1049 -0.7374 -0.8409 41075TIP3 H279800 7.174 1.319 9.343 -0.6283 0.7181 0.2554 41076TIP3 OH279801 10.322 8.671 1.599 -0.2402 0.5833 -0.8963 41076TIP3 H179802 10.291 8.697 1.686 2.0945 0.6381 0.0019 41076TIP3 H279803 10.331 8.576 1.605 1.2047 0.7145 -0.5677 41077TIP3 OH279804 9.190 8.251 4.606 0.6320 -0.2589 0.0641 41077TIP3 H179805 9.272 8.218 4.642 0.3438 -0.7856 0.2466 41077TIP3 H279806 9.156 8.180 4.552 0.6183 0.2005 -0.5468 41078TIP3 OH279807 8.873 7.380 2.201 0.4883 0.4773 -0.0782 41078TIP3 H179808 8.900 7.426 2.121 -0.7352 -1.1722 -1.5159 41078TIP3 H279809 8.864 7.450 2.267 0.6599 2.0192 -1.6100 41079TIP3 OH279810 5.560 7.583 3.305 0.1178 0.8337 -0.0274 41079TIP3 H179811 5.650 7.614 3.313 -0.2609 1.5125 2.2862 41079TIP3 H279812 5.562 7.493 3.339 -0.4225 1.6223 2.2457 41080TIP3 OH279813 4.742 11.308 12.290 0.2388 0.4344 0.3656 41080TIP3 H179814 4.766 11.360 12.213 -0.4173 0.4971 0.1965 41080TIP3 H279815 4.646 11.303 12.287 0.1895 0.6191 1.3021 41081TIP3 OH279816 5.263 5.394 1.297 0.3165 -0.3392 0.1585 41081TIP3 H179817 5.352 5.371 1.323 0.1597 -0.6459 0.4288 41081TIP3 H279818 5.236 5.462 1.359 -0.3310 -1.5966 1.2987 41082TIP3 OH279819 0.085 6.807 4.213 -0.2279 0.5582 0.0186 41082TIP3 H179820 0.030 6.781 4.139 1.1734 -0.5921 -0.6724 41082TIP3 H279821 0.088 6.729 4.269 0.4188 0.7174 0.2094 41083TIP3 OH279822 5.152 1.560 12.633 -0.1424 -0.4514 -0.2091 41083TIP3 H179823 5.084 1.591 12.573 -0.8088 1.1215 1.2832 41083TIP3 H279824 5.216 1.631 12.636 0.0993 -0.6962 0.6194 41084TIP3 OH279825 1.939 6.812 13.128 0.0895 -0.2008 0.2593 41084TIP3 H179826 1.969 6.874 13.062 1.0173 -1.4501 -0.5245 41084TIP3 H279827 1.867 6.764 13.086 -2.1761 1.7714 1.6215 41085TIP3 OH279828 8.320 4.468 1.796 -0.5449 0.1488 0.1411 41085TIP3 H179829 8.385 4.477 1.867 -1.0168 -0.4710 0.6605 41085TIP3 H279830 8.368 4.426 1.725 -0.9071 -2.5064 1.3356 41086TIP3 OH279831 9.379 8.510 0.423 -0.1338 -0.3755 0.7143 41086TIP3 H179832 9.324 8.439 0.389 -0.5016 0.6040 -0.8443 41086TIP3 H279833 9.469 8.477 0.415 -0.2743 -0.5208 -0.4015 41087TIP3 OH279834 6.452 8.342 13.078 0.4314 -0.8461 0.0055 41087TIP3 H179835 6.433 8.419 13.025 3.4108 -1.0716 -1.5556 41087TIP3 H279836 6.411 8.269 13.031 -3.0403 -0.3349 1.8638 41088TIP3 OH279837 5.048 1.242 2.318 1.0553 0.3494 -0.2922 41088TIP3 H179838 5.000 1.162 2.297 0.0792 0.9139 -0.2852 41088TIP3 H279839 5.075 1.231 2.409 0.8911 0.0415 -0.2804 41089TIP3 OH279840 5.823 8.812 4.075 0.8469 -0.0746 0.0326 41089TIP3 H179841 5.881 8.882 4.104 0.0384 0.2409 0.9491 41089TIP3 H279842 5.775 8.849 4.002 0.4987 0.3062 0.4465 41090TIP3 OH279843 5.841 10.173 4.277 -0.3312 0.3662 -0.3428 41090TIP3 H179844 5.783 10.097 4.286 -1.9874 1.5002 -0.8622 41090TIP3 H279845 5.781 10.248 4.271 1.2495 1.7422 0.3461 41091TIP3 OH279846 3.008 2.843 3.799 -0.3618 -0.8708 0.0330 41091TIP3 H179847 3.098 2.814 3.783 -0.3330 -0.9500 0.3315 41091TIP3 H279848 3.003 2.853 3.894 -0.1719 0.7203 -0.0878 41092TIP3 OH279849 1.921 4.901 3.554 0.2433 -0.4131 0.4293 41092TIP3 H179850 1.937 4.841 3.481 -0.7542 -0.6667 0.4001 41092TIP3 H279851 1.825 4.905 3.561 0.2808 1.2021 0.4213 41093TIP3 OH279852 2.930 7.861 4.451 0.2111 -0.2817 0.0302 41093TIP3 H179853 2.952 7.865 4.545 0.3448 0.9619 -0.0503 41093TIP3 H279854 3.012 7.834 4.409 0.1300 -0.9246 0.2670 41094TIP3 OH279855 2.640 3.458 10.831 0.1987 -0.1857 0.4285 41094TIP3 H179856 2.628 3.396 10.759 -0.1292 0.4084 -0.0362 41094TIP3 H279857 2.555 3.463 10.874 -0.0176 0.5781 -0.0642 41095TIP3 OH279858 1.763 11.411 2.446 0.2382 -0.0878 0.1836 41095TIP3 H179859 1.775 11.506 2.447 0.4855 0.0943 -3.5942 41095TIP3 H279860 1.807 11.380 2.524 0.4264 2.8642 1.3860 41096TIP3 OH279861 0.664 6.081 2.350 0.4073 -0.6423 -0.2581 41096TIP3 H179862 0.627 6.126 2.275 3.1257 -0.4384 -1.6135 41096TIP3 H279863 0.656 6.142 2.423 2.0344 1.2268 -1.5536 41097TIP3 OH279864 5.626 1.260 2.605 0.2555 -0.0404 -0.1286 41097TIP3 H179865 5.581 1.186 2.647 -0.0011 1.0511 1.6241 41097TIP3 H279866 5.700 1.278 2.663 0.0448 1.3530 -0.2787 41098TIP3 OH279867 3.527 7.115 12.047 0.1283 0.0976 -0.0049 41098TIP3 H179868 3.613 7.074 12.040 -0.2024 -0.5359 -0.3915 41098TIP3 H279869 3.487 7.073 12.124 0.4756 0.9832 0.6778 41099TIP3 OH279870 0.105 11.032 13.499 -0.2114 -0.1787 -0.0220 41099TIP3 H179871 0.113 11.022 13.594 -0.2831 1.3245 0.1645 41099TIP3 H279872 0.107 10.942 13.465 -3.2217 -1.0016 1.6303 41100TIP3 OH279873 6.403 8.983 4.222 -0.6738 0.5311 0.6747 41100TIP3 H179874 6.340 8.920 4.257 0.7985 -0.8805 0.9084 41100TIP3 H279875 6.485 8.962 4.267 0.1009 1.9488 -0.0137 41101TIP3 OH279876 4.353 8.772 5.126 0.4616 0.3466 -0.2013 41101TIP3 H179877 4.381 8.708 5.061 -1.8453 -0.9857 -0.0000 41101TIP3 H279878 4.275 8.812 5.088 -0.2403 0.3860 1.2151 41102TIP3 OH279879 0.146 10.867 2.592 0.3249 0.6144 -0.4298 41102TIP3 H179880 0.071 10.809 2.588 0.2203 0.7903 -1.1981 41102TIP3 H279881 0.201 10.840 2.518 1.6163 -0.3121 0.8216 41103TIP3 OH279882 0.908 9.685 4.173 0.2766 0.2896 -0.0867 41103TIP3 H179883 0.948 9.664 4.257 1.2224 1.1249 -0.3043 41103TIP3 H279884 0.977 9.666 4.108 -0.6995 -1.1084 -0.7684 41104TIP3 OH279885 11.121 7.653 2.251 0.0625 -0.4522 -0.2902 41104TIP3 H179886 11.081 7.572 2.280 0.1784 -0.2639 0.4362 41104TIP3 H279887 11.052 7.719 2.261 -0.6942 -0.7655 -2.8078 41105TIP3 OH279888 0.465 0.532 13.476 -0.3223 -0.1295 0.9232 41105TIP3 H179889 0.551 0.574 13.479 0.6330 -1.9756 0.3735 41105TIP3 H279890 0.458 0.484 13.558 0.0232 -1.5260 0.1710 41106TIP3 OH279891 5.691 7.355 0.933 -0.1309 0.0744 -0.5198 41106TIP3 H179892 5.756 7.365 0.863 -0.6712 0.1754 -1.0097 41106TIP3 H279893 5.611 7.327 0.888 -0.8807 1.5002 -0.1222 41107TIP3 OH279894 1.889 11.571 3.002 0.3509 -0.5496 0.3274 41107TIP3 H179895 1.844 11.568 3.086 -0.2302 -1.1570 0.0074 41107TIP3 H279896 1.827 11.614 2.943 -0.2008 -2.1179 -0.3186 41108TIP3 OH279897 10.021 7.619 0.601 0.3426 -0.4364 0.0626 41108TIP3 H179898 9.939 7.643 0.645 0.4217 0.0914 -0.0714 41108TIP3 H279899 10.028 7.682 0.529 1.0491 -0.2499 0.2916 41109TIP3 OH279900 10.364 0.898 11.205 0.0677 0.0297 -0.2018 41109TIP3 H179901 10.296 0.959 11.178 -1.3903 -1.3960 0.0990 41109TIP3 H279902 10.320 0.813 11.209 1.6598 -0.7985 0.8439 41110TIP3 OH279903 0.788 8.991 3.071 0.1378 0.0763 -0.0304 41110TIP3 H179904 0.773 8.967 3.162 -0.0638 1.6044 0.3695 41110TIP3 H279905 0.859 9.055 3.074 0.0483 0.2315 -0.9232 41111TIP3 OH279906 11.153 9.509 2.231 0.0442 0.0804 0.1577 41111TIP3 H179907 11.216 9.438 2.218 0.9301 0.7895 0.4272 41111TIP3 H279908 11.143 9.548 2.144 -0.2354 -0.1943 0.0632 41112TIP3 OH279909 2.974 0.418 2.870 0.1116 0.4920 0.0134 41112TIP3 H179910 2.925 0.420 2.952 -2.5425 0.7812 -1.4502 41112TIP3 H279911 3.008 0.508 2.860 -0.1477 0.6422 0.4686 41113TIP3 OH279912 3.852 10.388 13.405 0.2422 -0.4956 0.2692 41113TIP3 H179913 3.924 10.423 13.459 1.0904 -2.5216 0.5563 41113TIP3 H279914 3.779 10.447 13.421 1.2701 0.4861 1.5748 41114TIP3 OH279915 5.990 6.840 10.333 0.2428 0.2989 -0.0513 41114TIP3 H179916 5.988 6.884 10.248 -0.2333 0.9886 0.3107 41114TIP3 H279917 5.905 6.859 10.372 0.4269 -0.0840 0.5438 41115TIP3 OH279918 5.278 0.600 3.623 0.1332 -1.1274 -0.3449 41115TIP3 H179919 5.301 0.619 3.532 -0.2062 0.3594 -0.1582 41115TIP3 H279920 5.183 0.614 3.626 0.5898 2.9504 1.0532 41116TIP3 OH279921 0.984 1.747 12.831 0.3603 0.5200 -0.2237 41116TIP3 H179922 1.047 1.709 12.892 -0.8085 0.8598 1.2674 41116TIP3 H279923 1.026 1.827 12.799 1.0400 0.2765 0.0438 41117TIP3 OH279924 0.908 10.528 4.797 0.2024 -0.3928 0.9401 41117TIP3 H179925 0.959 10.604 4.824 -1.1195 1.1056 -0.5539 41117TIP3 H279926 0.817 10.556 4.805 -0.3222 -1.8739 0.4605 41118TIP3 OH279927 7.130 0.643 3.601 0.0585 0.1160 -0.4172 41118TIP3 H179928 7.041 0.676 3.594 0.2220 0.4272 -1.1397 41118TIP3 H279929 7.134 0.571 3.538 0.0010 -0.6278 0.4155 41119TIP3 OH279930 6.160 8.390 13.565 0.0244 -0.0961 0.0441 41119TIP3 H179931 6.143 8.296 13.576 0.2146 -0.2131 -0.6334 41119TIP3 H279932 6.246 8.394 13.523 -0.3585 0.3581 -0.7044 41120TIP3 OH279933 4.919 7.467 4.339 0.0755 0.0428 -0.0700 41120TIP3 H179934 4.829 7.498 4.338 -0.0233 -0.2489 -0.2897 41120TIP3 H279935 4.916 7.387 4.393 -0.1287 -0.9559 -1.5073 41121TIP3 OH279936 11.082 10.353 1.741 0.0172 -0.6932 -0.4585 41121TIP3 H179937 11.131 10.378 1.662 0.1565 -0.6465 -0.3587 41121TIP3 H279938 11.105 10.420 1.805 0.8948 -1.4249 0.0098 41122TIP3 OH279939 8.832 10.622 3.881 -0.0693 -0.5229 0.0145 41122TIP3 H179940 8.866 10.695 3.932 1.0243 -1.5429 0.8113 41122TIP3 H279941 8.742 10.647 3.860 0.2585 1.0019 0.3285 41123TIP3 OH279942 8.760 1.736 8.720 0.0503 -0.2640 0.1713 41123TIP3 H179943 8.784 1.651 8.756 0.1567 -0.4622 -0.3516 41123TIP3 H279944 8.779 1.728 8.626 1.6177 0.8733 0.3488 41124TIP3 OH279945 3.007 7.836 3.986 0.3724 -0.0915 -0.3078 41124TIP3 H179946 3.055 7.918 3.970 0.5983 0.1158 1.2706 41124TIP3 H279947 3.074 7.775 4.017 -0.3169 0.2415 2.0484 41125TIP3 OH279948 11.461 6.271 9.166 -0.3000 0.2336 -0.3054 41125TIP3 H179949 11.394 6.234 9.223 0.5407 -0.9673 -0.0520 41125TIP3 H279950 11.413 6.305 9.091 -1.0895 -2.2576 -1.0246 41126TIP3 OH279951 3.365 6.202 4.424 0.3231 0.0548 0.0418 41126TIP3 H179952 3.292 6.230 4.370 -0.1791 -0.0519 0.6560 41126TIP3 H279953 3.439 6.255 4.394 0.6330 -1.4824 -2.2513 41127TIP3 OH279954 6.301 3.190 9.858 -0.1283 -0.0452 -0.1611 41127TIP3 H179955 6.396 3.206 9.864 0.4135 -3.2261 2.5808 41127TIP3 H279956 6.287 3.161 9.768 1.6676 -0.3860 -0.3656 41128TIP3 OH279957 11.170 6.040 3.922 0.0700 -0.1722 0.4898 41128TIP3 H179958 11.224 6.114 3.896 -0.4523 -0.0150 -0.1741 41128TIP3 H279959 11.084 6.078 3.939 -0.5770 -0.7987 -1.1744 41129TIP3 OH279960 1.677 10.429 3.804 0.1619 0.2809 -0.1461 41129TIP3 H179961 1.751 10.489 3.801 -0.1093 0.6605 0.4904 41129TIP3 H279962 1.601 10.485 3.820 -0.4522 0.0421 -2.0357 41130TIP3 OH279963 5.230 5.483 0.184 0.2109 -0.6038 -0.4666 41130TIP3 H179964 5.312 5.437 0.201 1.1957 1.4264 0.6352 41130TIP3 H279965 5.239 5.516 0.095 -0.2145 -1.9027 -1.0115 41131TIP3 OH279966 2.557 6.786 4.372 -0.3535 -0.4051 0.5241 41131TIP3 H179967 2.513 6.872 4.377 -0.7420 -0.6436 1.6184 41131TIP3 H279968 2.497 6.727 4.418 -1.2291 -1.7934 -2.1873 41132TIP3 OH279969 2.909 3.980 10.190 -0.4824 -0.4734 -0.3560 41132TIP3 H179970 2.983 3.996 10.249 -1.0476 0.8638 0.0440 41132TIP3 H279971 2.938 3.908 10.134 0.3080 -1.3814 1.1484 41133TIP3 OH279972 4.170 3.098 0.085 0.3022 -0.1256 0.1973 41133TIP3 H179973 4.187 3.076 -0.007 0.9021 0.1837 0.2306 41133TIP3 H279974 4.218 3.179 0.099 -1.5046 0.9856 0.2059 41134TIP3 OH279975 2.203 5.719 4.063 0.1160 0.5165 0.1709 41134TIP3 H179976 2.179 5.628 4.046 -0.1309 0.3257 1.4653 41134TIP3 H279977 2.143 5.771 4.009 -1.3856 -0.0301 1.2500 41135TIP3 OH279978 3.960 6.973 1.201 0.0135 -0.4967 0.2464 41135TIP3 H179979 3.892 7.041 1.210 0.2259 -0.2304 -0.1493 41135TIP3 H279980 4.024 6.995 1.269 -0.4859 -0.9814 0.8883 41136TIP3 OH279981 10.980 4.708 1.821 0.0019 -0.1638 -0.0992 41136TIP3 H179982 10.986 4.794 1.778 -2.3025 -0.1782 -0.5407 41136TIP3 H279983 10.968 4.728 1.913 -2.7568 0.1170 -0.4552 41137TIP3 OH279984 11.606 2.278 2.945 -0.1173 -0.4963 0.2329 41137TIP3 H179985 11.577 2.361 2.983 -1.5823 -1.1236 0.5219 41137TIP3 H279986 11.699 2.293 2.925 0.0608 0.6841 1.7228 41138TIP3 OH279987 3.983 10.102 0.254 -0.4110 -0.1951 -0.6499 41138TIP3 H179988 3.929 10.125 0.178 0.1918 -2.1715 -1.7387 41138TIP3 H279989 3.953 10.015 0.280 -0.1007 0.1343 0.9618 41139TIP3 OH279990 6.180 9.628 8.951 0.0117 -0.0056 0.5064 41139TIP3 H179991 6.206 9.703 8.898 0.6632 -0.6514 -0.1241 41139TIP3 H279992 6.105 9.591 8.906 0.0699 -0.0862 0.4747 41140TIP3 OH279993 4.514 7.313 1.756 -0.4970 -0.1965 0.0409 41140TIP3 H179994 4.561 7.346 1.833 -0.6289 0.1476 -0.0284 41140TIP3 H279995 4.581 7.264 1.707 -0.2453 0.1659 0.0191 41141TIP3 OH279996 4.537 8.318 9.830 0.2399 0.2671 0.3062 41141TIP3 H179997 4.498 8.293 9.746 1.0248 -0.9448 0.2743 41141TIP3 H279998 4.475 8.287 9.896 -0.1278 0.7585 0.1977 41142TIP3 OH279999 2.204 2.962 1.873 0.5047 0.3180 -0.0070 41142TIP3 H180000 2.175 3.053 1.865 0.4467 0.2907 -0.1089 41142TIP3 H280001 2.124 2.911 1.873 0.5412 0.2607 -0.0310 41143TIP3 OH280002 6.175 4.149 1.051 -0.1122 0.5300 0.1808 41143TIP3 H180003 6.146 4.120 1.138 1.9515 -0.7430 0.5094 41143TIP3 H280004 6.222 4.074 1.015 -0.3263 1.2812 -1.7883 41144TIP3 OH280005 9.498 0.027 10.569 0.0902 0.4510 0.2287 41144TIP3 H180006 9.489 0.087 10.643 0.1597 2.0433 -0.9955 41144TIP3 H280007 9.585 -0.010 10.579 -0.5750 -0.7799 1.9243 41145TIP3 OH280008 8.133 4.101 2.372 -0.0744 -0.3861 0.3757 41145TIP3 H180009 8.076 4.178 2.366 0.7599 0.2261 0.1269 41145TIP3 H280010 8.214 4.127 2.327 -0.0279 -1.6531 -0.3265 41146TIP3 OH280011 0.683 10.673 0.830 -0.3305 -0.5415 -0.4699 41146TIP3 H180012 0.642 10.670 0.744 1.3441 1.7622 -1.4340 41146TIP3 H280013 0.624 10.726 0.883 -0.1406 0.1493 -0.9425 41147TIP3 OH280014 0.716 5.153 4.903 -0.1801 -0.2398 -0.3618 41147TIP3 H180015 0.678 5.104 4.976 -0.2590 -1.3265 -1.1083 41147TIP3 H280016 0.711 5.245 4.930 0.1661 -0.6515 1.1609 41148TIP3 OH280017 1.752 4.767 0.504 -0.0060 -0.4337 -0.0321 41148TIP3 H180018 1.757 4.847 0.557 0.2056 0.4751 -1.3831 41148TIP3 H280019 1.732 4.698 0.567 2.8205 0.1396 1.6933 41149TIP3 OH280020 3.040 9.333 2.395 -0.4687 -0.3739 -0.2219 41149TIP3 H180021 2.975 9.333 2.465 0.4375 0.2991 0.6409 41149TIP3 H280022 2.994 9.372 2.320 -0.6956 1.3632 0.7674 41150TIP3 OH280023 4.750 7.469 2.209 0.0113 0.4967 -0.1772 41150TIP3 H180024 4.766 7.479 2.115 0.0433 -1.4705 -0.4325 41150TIP3 H280025 4.741 7.558 2.242 3.8165 1.4784 -1.3525 41151TIP3 OH280026 0.297 3.793 1.850 0.0544 0.1225 -0.2763 41151TIP3 H180027 0.365 3.832 1.796 1.9285 0.3332 2.0718 41151TIP3 H280028 0.332 3.707 1.875 -0.4804 0.2513 1.0139 41152TIP3 OH280029 1.162 5.626 13.435 0.2719 0.4128 -0.1722 41152TIP3 H180030 1.073 5.605 13.464 -0.2866 1.7756 -0.8214 41152TIP3 H280031 1.185 5.555 13.375 -0.2641 -0.0968 0.2224 41153TIP3 OH280032 2.362 3.477 5.044 0.0728 0.1069 0.3856 41153TIP3 H180033 2.360 3.561 4.998 -0.0004 0.1529 0.4717 41153TIP3 H280034 2.275 3.470 5.084 -0.0091 -0.1251 0.1704 41154TIP3 OH280035 2.996 7.430 2.189 0.0554 -0.4974 0.3704 41154TIP3 H180036 2.918 7.478 2.161 -0.4399 -2.0619 -1.1007 41154TIP3 H280037 2.994 7.348 2.138 0.1838 -2.6953 3.5786 41155TIP3 OH280038 9.781 2.053 1.151 -0.0543 -0.0178 -0.3240 41155TIP3 H180039 9.696 2.030 1.187 -0.0152 -1.1770 -0.9370 41155TIP3 H280040 9.796 2.143 1.181 -2.4373 1.0190 -1.8980 41156TIP3 OH280041 4.752 2.128 2.412 0.2505 -0.2654 -0.2887 41156TIP3 H180042 4.808 2.177 2.352 0.5296 -1.0747 -0.6966 41156TIP3 H280043 4.669 2.120 2.365 0.0970 0.0864 -0.0860 41157TIP3 OH280044 7.335 0.511 0.240 0.1078 -0.2917 -0.0216 41157TIP3 H180045 7.387 0.590 0.223 0.2219 -0.5515 -0.9716 41157TIP3 H280046 7.394 0.452 0.287 -0.7362 1.1084 3.0467 41158TIP3 OH280047 3.583 3.158 3.772 0.3101 0.1346 0.7812 41158TIP3 H180048 3.508 3.130 3.825 -0.2987 0.3085 0.0355 41158TIP3 H280049 3.589 3.252 3.788 -0.6298 0.4067 -0.3622 41159TIP3 OH280050 0.371 8.490 3.771 -0.0811 0.1057 0.1050 41159TIP3 H180051 0.458 8.452 3.757 -0.5746 -1.1009 0.1926 41159TIP3 H280052 0.379 8.581 3.741 1.5387 0.3848 1.2449 41160TIP3 OH280053 4.261 8.522 4.008 0.1434 -0.4551 -0.1248 41160TIP3 H180054 4.174 8.526 3.969 0.0289 -1.9955 -0.0737 41160TIP3 H280055 4.245 8.514 4.102 0.3265 -0.8237 -0.1209 41161TIP3 OH280056 4.592 6.563 2.637 0.0316 -0.2093 -0.1983 41161TIP3 H180057 4.555 6.514 2.710 -0.0565 0.0456 -0.0715 41161TIP3 H280058 4.517 6.586 2.583 0.2638 -1.9803 -1.3557 41162TIP3 OH280059 2.688 7.714 1.621 0.1633 -0.4849 0.0635 41162TIP3 H180060 2.685 7.726 1.716 -0.1480 -0.8121 0.0975 41162TIP3 H280061 2.661 7.623 1.608 1.8329 -0.9759 -0.2286 41163TIP3 OH280062 9.997 7.848 12.960 0.2675 0.0020 0.0359 41163TIP3 H180063 10.039 7.849 12.874 1.0840 -0.0668 0.4299 41163TIP3 H280064 10.056 7.797 13.015 -0.9549 -1.2170 0.2876 41164TIP3 OH280065 1.082 2.926 13.544 -0.7594 -0.1181 -0.0423 41164TIP3 H180066 1.149 2.946 13.479 -2.7276 3.2904 -1.3375 41164TIP3 H280067 1.130 2.892 13.619 2.4154 1.8155 -0.9883 41165TIP3 OH280068 2.242 6.009 5.631 0.2863 0.1862 0.3294 41165TIP3 H180069 2.298 5.961 5.569 -2.0919 0.3095 -2.1605 41165TIP3 H280070 2.251 6.101 5.605 -0.5574 0.2671 0.2981 41166TIP3 OH280071 10.579 3.422 3.177 -0.6133 -0.2922 -0.2386 41166TIP3 H180072 10.533 3.493 3.222 -0.1615 -0.1506 -0.0040 41166TIP3 H280073 10.666 3.419 3.217 -1.4007 -2.6218 1.5217 41167TIP3 OH280074 9.650 8.509 3.359 0.3253 0.1788 0.2138 41167TIP3 H180075 9.703 8.434 3.386 -2.2592 -1.5409 0.8928 41167TIP3 H280076 9.619 8.486 3.272 -2.3923 -0.7587 1.3366 41168TIP3 OH280077 2.481 0.770 3.077 0.5744 0.2413 0.5602 41168TIP3 H180078 2.401 0.820 3.058 1.5674 2.6917 2.3237 41168TIP3 H280079 2.455 0.709 3.146 0.3758 1.7396 1.8734 41169TIP3 OH280080 1.999 2.082 1.607 0.1815 -0.1076 0.0530 41169TIP3 H180081 2.088 2.091 1.641 0.0674 -0.6438 0.5171 41169TIP3 H280082 2.007 2.100 1.513 1.1334 -1.9744 -0.2742 41170TIP3 OH280083 1.131 6.240 13.435 -0.0554 0.3374 -0.2087 41170TIP3 H180084 1.130 6.148 13.407 -0.5127 0.3831 -0.3538 41170TIP3 H280085 1.066 6.244 13.506 -0.3099 0.6204 -0.4529 41171TIP3 OH280086 2.861 6.130 0.881 -0.3090 0.3540 0.3243 41171TIP3 H180087 2.883 6.155 0.971 -0.0472 -1.3691 0.7696 41171TIP3 H280088 2.766 6.122 0.880 -0.2305 -0.7570 0.7783 41172TIP3 OH280089 7.847 1.328 0.904 0.4734 0.1605 -0.0639 41172TIP3 H180090 7.756 1.300 0.917 1.2180 -2.1606 0.5015 41172TIP3 H280091 7.867 1.383 0.980 0.1856 -1.0851 0.9394 41173TIP3 OH280092 0.592 5.651 0.051 0.0836 0.0341 0.3919 41173TIP3 H180093 0.581 5.588 -0.021 -0.7456 0.2930 0.2848 41173TIP3 H280094 0.607 5.735 0.007 -1.5009 0.3950 0.4819 41174TIP3 OH280095 1.620 6.895 3.030 0.7247 0.1300 -0.1030 41174TIP3 H180096 1.704 6.860 2.999 0.9115 0.9277 -0.5278 41174TIP3 H280097 1.607 6.853 3.115 1.3150 -0.3771 -0.2525 41175TIP3 OH280098 6.820 6.405 1.192 0.1932 -0.4848 0.4593 41175TIP3 H180099 6.740 6.393 1.244 -0.5989 -1.7540 -0.9676 41175TIP3 H280100 6.793 6.389 1.102 1.9788 -0.4858 -0.1196 41176TIP3 OH280101 1.083 6.143 12.588 -0.2335 0.3003 0.6874 41176TIP3 H180102 1.022 6.076 12.559 -1.3283 0.2546 2.8624 41176TIP3 H280103 1.028 6.219 12.608 0.9211 1.7324 -1.2478 41177TIP3 OH280104 3.023 9.956 4.440 0.0679 -0.2881 0.0179 41177TIP3 H180105 3.007 9.914 4.525 0.3643 -0.3446 0.0482 41177TIP3 H280106 3.082 9.896 4.394 0.0345 -0.1827 -0.1667 41178TIP3 OH280107 1.701 7.725 2.871 -0.1448 -0.1726 -0.2403 41178TIP3 H180108 1.723 7.633 2.889 -2.4934 -0.5648 1.0831 41178TIP3 H280109 1.630 7.744 2.932 0.0749 2.4596 -0.7286 41179TIP3 OH280110 2.577 10.952 3.489 -0.5669 0.2149 0.8286 41179TIP3 H180111 2.611 10.909 3.567 0.0700 -1.3689 -0.2740 41179TIP3 H280112 2.507 10.895 3.458 -1.8631 1.6102 1.0497 41180TIP3 OH280113 5.163 6.454 0.264 0.0813 0.6373 -0.1491 41180TIP3 H180114 5.167 6.416 0.176 -1.4671 1.8566 -0.7949 41180TIP3 H280115 5.072 6.485 0.273 -0.1997 -0.6732 2.4204 41181TIP3 OH280116 4.290 0.021 2.137 0.1383 -0.1534 -0.5963 41181TIP3 H180117 4.302 0.103 2.090 -0.9337 0.8059 0.7272 41181TIP3 H280118 4.196 0.002 2.128 0.4047 -1.3462 -1.0440 41182TIP3 OH280119 4.067 4.524 3.433 0.5941 -0.5936 -0.1162 41182TIP3 H180120 4.078 4.433 3.405 -0.6426 -0.7636 -0.0967 41182TIP3 H280121 4.042 4.571 3.353 -0.8724 -0.6823 0.2744 41183TIP3 OH280122 5.679 8.101 10.464 0.0144 -0.2547 -0.2283 41183TIP3 H180123 5.679 8.176 10.522 -0.2730 0.1922 -0.7978 41183TIP3 H280124 5.760 8.054 10.485 0.3510 0.3836 -0.0900 41184TIP3 OH280125 4.751 7.374 4.118 -0.6024 -0.1241 -0.1879 41184TIP3 H180126 4.746 7.452 4.174 -0.3726 0.7948 -1.4235 41184TIP3 H280127 4.676 7.321 4.145 -1.1518 0.8358 0.2183 41185TIP3 OH280128 2.165 2.384 0.821 0.3637 0.2257 0.0899 41185TIP3 H180129 2.163 2.396 0.726 -2.0503 0.2166 0.0622 41185TIP3 H280130 2.148 2.471 0.857 -0.3918 -0.0424 0.4229 41186TIP3 OH280131 5.446 7.161 0.868 0.1356 0.3133 -0.2641 41186TIP3 H180132 5.382 7.232 0.857 0.0050 0.0778 -1.1016 41186TIP3 H280133 5.450 7.119 0.782 1.6385 0.5064 -0.3210 41187TIP3 OH280134 2.294 3.999 0.440 -0.2631 0.4971 0.0844 41187TIP3 H180135 2.251 4.052 0.507 0.7652 1.5022 -0.0154 41187TIP3 H280136 2.284 3.908 0.471 -3.1479 0.5679 -0.3628 41188TIP3 OH280137 6.260 10.760 4.848 -0.2321 0.4098 0.2200 41188TIP3 H180138 6.346 10.731 4.880 -0.6169 -0.4816 0.4880 41188TIP3 H280139 6.204 10.758 4.926 -1.3920 -2.5713 -0.5380 41189TIP3 OH280140 1.401 8.908 2.705 0.6411 -0.3890 0.2972 41189TIP3 H180141 1.334 8.891 2.771 -0.5722 -1.6714 -1.1726 41189TIP3 H280142 1.470 8.846 2.724 1.3332 0.7436 1.6478 41190TIP3 OH280143 1.884 7.550 4.553 -0.5627 -0.2072 0.3027 41190TIP3 H180144 1.828 7.538 4.629 -2.0759 -0.4447 -0.7923 41190TIP3 H280145 1.836 7.507 4.481 0.2792 0.9267 -0.9864 41191TIP3 OH280146 2.477 11.426 1.540 -0.6232 0.2183 0.7859 41191TIP3 H180147 2.544 11.365 1.507 -2.0540 0.1967 -2.5372 41191TIP3 H280148 2.465 11.402 1.631 2.5600 -0.9649 1.0360 41192TIP3 OH280149 3.488 2.663 0.240 -0.0394 0.4103 0.4754 41192TIP3 H180150 3.410 2.615 0.266 -0.2971 0.5447 -0.0337 41192TIP3 H280151 3.508 2.630 0.152 -1.4139 2.6378 -0.7691 41193TIP3 OH280152 6.684 4.510 13.370 -0.4538 0.4002 0.2183 41193TIP3 H180153 6.763 4.562 13.356 -0.3856 0.3832 0.5336 41193TIP3 H280154 6.710 4.444 13.434 -0.8967 0.7794 0.8003 41194TIP3 OH280155 1.499 11.516 4.034 0.0414 -0.1702 0.3065 41194TIP3 H180156 1.475 11.493 4.124 -1.4639 1.3684 0.3520 41194TIP3 H280157 1.445 11.459 3.979 1.2062 -1.3517 0.3167 41195TIP3 OH280158 2.477 8.273 0.062 0.0869 0.6610 -0.4003 41195TIP3 H180159 2.416 8.242 0.128 2.4238 0.3274 1.7513 41195TIP3 H280160 2.504 8.360 0.092 1.2158 0.5025 -0.8612 41196TIP3 OH280161 5.118 3.486 3.423 -0.2565 0.0245 0.0845 41196TIP3 H180162 5.149 3.519 3.507 0.0569 -0.1259 0.0282 41196TIP3 H280163 5.028 3.518 3.417 0.2514 1.4919 -0.2923 41197TIP3 OH280164 6.497 2.891 3.719 -0.0062 -0.3459 -0.0166 41197TIP3 H180165 6.485 2.980 3.687 1.0403 1.1571 3.3052 41197TIP3 H280166 6.586 2.868 3.692 0.0804 0.0179 -0.0526 41198TIP3 OH280167 7.242 10.925 3.350 -0.1898 0.3610 -0.0854 41198TIP3 H180168 7.277 10.972 3.275 2.0423 -0.4520 0.3743 41198TIP3 H280169 7.236 10.834 3.320 -0.8950 0.3082 0.2053 41199TIP3 OH280170 2.979 9.740 12.864 -0.1091 -0.3964 -0.1281 41199TIP3 H180171 3.006 9.772 12.950 0.8304 0.4449 -0.7236 41199TIP3 H280172 3.016 9.801 12.802 -3.3004 0.8100 -1.0622 41200TIP3 OH280173 5.334 6.854 0.392 0.4700 0.4942 -0.1266 41200TIP3 H180174 5.275 6.848 0.467 2.1753 2.0698 1.4459 41200TIP3 H280175 5.276 6.854 0.316 -1.2863 -1.8756 1.0866 41201TIP3 OH280176 11.371 3.516 3.737 0.1221 0.4399 0.4177 41201TIP3 H180177 11.298 3.514 3.799 -0.1671 0.3339 0.0723 41201TIP3 H280178 11.377 3.608 3.710 0.1618 0.4602 0.4933 41202TIP3 OH280179 11.559 9.084 2.678 0.5445 -0.1849 -0.6855 41202TIP3 H180180 11.539 9.003 2.632 -1.1793 0.8626 -1.9269 41202TIP3 H280181 11.567 9.150 2.609 0.4460 0.9856 0.3702 41203TIP3 OH280182 2.506 9.855 0.903 -0.2771 0.5358 0.9279 41203TIP3 H180183 2.582 9.843 0.960 -0.3331 -0.5719 0.7815 41203TIP3 H280184 2.442 9.792 0.934 0.3088 -1.3580 -1.3855 41204TIP3 OH280185 1.267 8.514 1.911 0.4495 0.3417 -0.4108 41204TIP3 H180186 1.207 8.473 1.974 0.7862 -2.1289 -1.6110 41204TIP3 H280187 1.325 8.568 1.966 -1.3566 0.9781 1.0096 41205TIP3 OH280188 6.116 2.756 10.781 0.1465 -0.4200 0.1953 41205TIP3 H180189 6.176 2.811 10.730 0.3592 -2.7804 -2.3226 41205TIP3 H280190 6.029 2.789 10.759 0.2304 -1.3901 -1.8864 41206TIP3 OH280191 7.907 10.174 3.435 -0.1681 0.3935 0.1446 41206TIP3 H180192 7.994 10.191 3.471 -0.8962 1.4618 1.5239 41206TIP3 H280193 7.898 10.079 3.438 0.7108 0.3136 0.6078 41207TIP3 OH280194 2.672 0.526 4.454 0.7729 0.1432 -0.5906 41207TIP3 H180195 2.628 0.441 4.455 -1.1068 1.0435 -1.2232 41207TIP3 H280196 2.711 0.531 4.367 -1.2523 0.8765 -1.5349 41208TIP3 OH280197 5.627 3.028 12.737 0.2256 -0.8508 0.2181 41208TIP3 H180198 5.544 3.007 12.780 -0.1884 0.0284 -0.1308 41208TIP3 H280199 5.642 3.120 12.757 -0.3167 -0.2130 -2.0304 41209TIP3 OH280200 0.065 5.217 4.264 -0.0595 -0.1911 0.4222 41209TIP3 H180201 0.145 5.165 4.267 -0.2612 -0.5926 -0.7085 41209TIP3 H280202 0.017 5.183 4.189 -1.7744 -0.6502 1.6715 41210TIP3 OH280203 0.301 3.294 10.952 0.1133 0.0546 -0.1938 41210TIP3 H180204 0.308 3.205 10.917 2.1019 0.3900 -0.7876 41210TIP3 H280205 0.230 3.334 10.903 0.5669 -0.5786 -1.4021 41211TIP3 OH280206 4.826 5.201 1.132 -0.2308 0.0582 0.0950 41211TIP3 H180207 4.871 5.238 1.056 -1.2293 -0.8451 -0.9610 41211TIP3 H280208 4.760 5.143 1.096 -0.3070 -0.8995 1.6752 41212TIP3 OH280209 10.868 5.319 3.408 0.1205 -0.0165 -0.0685 41212TIP3 H180210 10.813 5.396 3.392 1.1261 0.5445 -0.8929 41212TIP3 H280211 10.918 5.307 3.327 1.7157 -0.1044 0.9015 41213TIP3 OH280212 9.399 8.267 4.148 0.2769 -0.4029 -0.4060 41213TIP3 H180213 9.368 8.336 4.207 0.8676 -0.3665 -0.1291 41213TIP3 H280214 9.495 8.268 4.158 0.2174 -2.1451 0.5955 41214TIP3 OH280215 6.523 8.714 3.736 -0.0232 -0.2544 -0.3373 41214TIP3 H180216 6.511 8.793 3.788 1.1641 1.0708 -1.9707 41214TIP3 H280217 6.444 8.707 3.683 -0.2397 -0.3272 -0.0084 41215TIP3 OH280218 4.885 5.564 4.230 -0.6457 -0.3649 0.1375 41215TIP3 H180219 4.867 5.555 4.323 0.6002 -0.6892 0.3645 41215TIP3 H280220 4.799 5.559 4.188 -1.1579 -0.8779 1.2139 41216TIP3 OH280221 8.612 5.599 4.189 0.0523 -0.2574 -0.1623 41216TIP3 H180222 8.553 5.606 4.114 -0.5063 -1.5548 0.1270 41216TIP3 H280223 8.556 5.568 4.260 1.2214 -2.4187 -0.1174 41217TIP3 OH280224 1.268 10.690 0.083 -0.2959 0.5197 0.2738 41217TIP3 H180225 1.301 10.779 0.095 -0.2988 0.5317 0.1921 41217TIP3 H280226 1.174 10.701 0.069 -0.2800 0.5124 0.1563 41218TIP3 OH280227 1.955 6.049 10.377 0.0321 -0.3451 0.1010 41218TIP3 H180228 1.923 6.111 10.312 1.0444 -0.2769 -0.3450 41218TIP3 H280229 1.876 6.009 10.413 -0.5242 -1.1614 -1.9229 41219TIP3 OH280230 0.831 1.622 2.832 0.1629 0.1538 0.1168 41219TIP3 H180231 0.823 1.704 2.782 -0.8816 -0.5349 -0.9061 41219TIP3 H280232 0.752 1.573 2.811 0.9143 -1.2670 0.4439 41220TIP3 OH280233 6.056 4.768 4.224 0.1614 -0.3298 -0.1345 41220TIP3 H180234 6.118 4.827 4.182 -0.7813 0.7963 0.0002 41220TIP3 H280235 6.110 4.698 4.261 1.2546 0.1654 -0.7428 41221TIP3 OH280236 7.624 8.704 3.087 -0.2463 0.1573 0.2210 41221TIP3 H180237 7.706 8.752 3.101 0.1974 -0.9213 1.5845 41221TIP3 H280238 7.555 8.764 3.115 0.2498 0.2659 1.2307 41222TIP3 OH280239 0.114 10.509 2.824 0.6231 -0.0210 0.2709 41222TIP3 H180240 0.196 10.511 2.874 1.2870 -0.9492 -0.7398 41222TIP3 H280241 0.093 10.416 2.817 -0.6220 0.2112 0.6473 41223TIP3 OH280242 4.307 1.469 3.649 0.4021 -0.3225 0.1164 41223TIP3 H180243 4.251 1.545 3.660 1.9508 1.4538 -2.8675 41223TIP3 H280244 4.267 1.420 3.577 2.4812 0.9639 -2.0413 41224TIP3 OH280245 10.709 1.617 2.964 0.0776 0.0149 -0.0221 41224TIP3 H180246 10.727 1.528 2.996 -0.4923 -0.0442 0.1520 41224TIP3 H280247 10.693 1.668 3.044 -2.0928 -0.2975 -0.2040 41225TIP3 OH280248 2.033 2.441 5.229 -0.0488 -0.6701 -0.0938 41225TIP3 H180249 2.007 2.434 5.321 0.1049 -2.5524 -0.1542 41225TIP3 H280250 1.972 2.504 5.191 -0.8644 -0.7465 1.0515 41226TIP3 OH280251 7.356 5.518 0.906 0.0210 -0.0088 -0.0451 41226TIP3 H180252 7.426 5.463 0.943 -0.9243 -1.1192 0.1428 41226TIP3 H280253 7.313 5.461 0.842 -1.8554 -0.0096 1.1271 41227TIP3 OH280254 1.280 6.472 2.931 -0.2746 0.0167 0.0346 41227TIP3 H180255 1.228 6.495 3.008 -0.4728 1.0583 -0.3924 41227TIP3 H280256 1.333 6.398 2.959 1.7620 2.0871 2.1367 41228TIP3 OH280257 7.546 7.784 4.467 0.2049 -0.0465 0.2116 41228TIP3 H180258 7.586 7.849 4.524 -0.0709 3.4123 -3.1254 41228TIP3 H280259 7.617 7.725 4.443 1.0165 0.3375 1.6000 41229TIP3 OH280260 7.461 6.894 12.362 0.8044 -0.7384 -0.5917 41229TIP3 H180261 7.372 6.920 12.339 0.7690 -1.1840 -0.9656 41229TIP3 H280262 7.451 6.808 12.402 0.9609 -0.3454 0.3224 41230TIP3 OH280263 1.342 9.752 1.786 0.1064 0.0302 -0.3341 41230TIP3 H180264 1.357 9.667 1.828 -1.0933 -0.4466 -0.8147 41230TIP3 H280265 1.299 9.731 1.703 -0.3885 1.1134 -0.3748 41231TIP3 OH280266 6.578 0.051 3.691 0.0929 -0.4477 -0.2246 41231TIP3 H180267 6.665 0.020 3.716 0.2383 0.9687 1.2128 41231TIP3 H280268 6.571 0.137 3.731 -1.4900 0.0277 -1.4143 41232TIP3 OH280269 4.158 5.805 0.796 0.0534 -0.2148 0.1730 41232TIP3 H180270 4.084 5.816 0.736 0.4472 0.7086 -0.1619 41232TIP3 H280271 4.201 5.890 0.797 1.6200 -0.9449 -0.3204 41233TIP3 OH280272 11.067 8.567 4.272 0.4808 0.4643 -0.3965 41233TIP3 H180273 11.022 8.488 4.243 1.6720 -0.2167 -0.4398 41233TIP3 H280274 11.033 8.636 4.215 -1.6389 0.3059 0.5630 41234TIP3 OH280275 5.047 0.270 1.113 -0.7311 0.1927 0.0788 41234TIP3 H180276 5.024 0.179 1.130 1.4974 -0.8418 -2.0342 41234TIP3 H280277 5.129 0.284 1.160 -0.2456 0.6301 -0.8798 41235TIP3 OH280278 10.332 9.884 13.447 -0.1191 -0.4489 -0.7210 41235TIP3 H180279 10.400 9.884 13.514 -0.3124 0.2021 -0.5201 41235TIP3 H280280 10.369 9.831 13.376 0.8484 0.3827 -0.8629 41236TIP3 OH280281 3.407 3.077 2.472 0.2740 -0.6649 -0.6710 41236TIP3 H180282 3.464 3.073 2.549 -0.0879 0.7293 -0.2938 41236TIP3 H280283 3.355 3.157 2.485 0.6239 -0.0613 -2.6266 41237TIP3 OH280284 10.142 9.520 3.024 -0.1892 -0.1351 -0.2995 41237TIP3 H180285 10.214 9.560 2.975 1.9857 -1.1477 1.8570 41237TIP3 H280286 10.129 9.435 2.982 0.8454 -0.5135 0.1273 41238TIP3 OH280287 6.557 0.607 3.473 0.0043 0.0159 0.1337 41238TIP3 H180288 6.635 0.579 3.522 0.1581 -0.4360 -0.3630 41238TIP3 H280289 6.515 0.525 3.447 -0.4036 0.2598 0.0288 41239TIP3 OH280290 8.251 2.025 4.288 -0.0490 0.2662 0.2285 41239TIP3 H180291 8.246 1.930 4.286 0.5800 0.1850 1.7724 41239TIP3 H280292 8.317 2.045 4.354 0.3649 1.7635 -0.5915 41240TIP3 OH280293 5.712 2.460 3.533 0.0413 0.2980 -0.1555 41240TIP3 H180294 5.762 2.435 3.611 -0.1331 0.0266 -0.1279 41240TIP3 H280295 5.755 2.539 3.502 0.6592 -0.0739 -0.2830 41241TIP3 OH280296 8.126 10.960 0.978 0.1741 0.1164 0.1603 41241TIP3 H180297 8.170 11.038 1.010 0.3814 0.3232 -0.6168 41241TIP3 H280298 8.056 10.945 1.041 -0.5205 1.5306 -0.2228 41242TIP3 OH280299 6.896 6.243 2.773 -0.1965 0.5430 0.0534 41242TIP3 H180300 6.930 6.332 2.767 -0.8420 0.8304 0.5348 41242TIP3 H280301 6.808 6.254 2.809 -0.6765 -0.2035 -0.8553 41243TIP3 OH280302 3.605 10.363 5.392 -0.8453 0.8986 -0.0549 41243TIP3 H180303 3.561 10.432 5.342 0.9506 2.7721 0.7903 41243TIP3 H280304 3.698 10.386 5.387 -0.4288 0.1619 2.5798 41244TIP3 OH280305 8.231 9.732 9.989 0.0921 0.1688 0.2480 41244TIP3 H180306 8.201 9.802 9.932 -0.3182 -0.3370 -0.1704 41244TIP3 H280307 8.214 9.651 9.940 2.7817 -0.1449 -0.3208 41245TIP3 OH280308 5.282 9.446 2.970 0.0398 0.1304 -0.0940 41245TIP3 H180309 5.344 9.450 2.897 1.1669 -0.0252 0.8346 41245TIP3 H280310 5.311 9.515 3.030 -1.2024 0.6147 -0.0254 41246TIP3 OH280311 2.899 9.546 3.040 0.0715 0.2271 -0.0702 41246TIP3 H180312 2.907 9.497 2.958 -0.8552 -0.5892 0.2974 41246TIP3 H280313 2.982 9.591 3.050 0.2877 0.1372 -1.3330 41247TIP3 OH280314 1.216 10.370 4.725 -0.2738 0.0269 -0.3220 41247TIP3 H180315 1.290 10.365 4.664 -0.1137 -1.0545 -0.0553 41247TIP3 H280316 1.257 10.368 4.812 -0.4049 2.8665 -0.1166 41248TIP3 OH280317 8.230 8.249 11.838 -0.1708 -0.2609 0.0290 41248TIP3 H180318 8.225 8.159 11.873 0.6820 -0.4240 -0.2480 41248TIP3 H280319 8.320 8.257 11.807 -0.7263 0.1040 -1.5578 41249TIP3 OH280320 6.969 11.550 4.435 0.0900 0.2874 0.0269 41249TIP3 H180321 6.999 11.480 4.493 -0.9140 -0.1285 0.0665 41249TIP3 H280322 7.048 11.580 4.390 0.5942 -0.6134 0.2975 41250TIP3 OH280323 2.571 1.971 0.650 0.0140 0.5014 -0.7280 41250TIP3 H180324 2.493 2.027 0.642 0.5572 1.1436 -1.5966 41250TIP3 H280325 2.636 2.011 0.593 1.0252 0.0181 0.0519 41251TIP3 OH280326 1.486 10.395 11.354 -0.4578 -0.5810 -0.4431 41251TIP3 H180327 1.392 10.382 11.346 -0.5541 0.6148 -1.7445 41251TIP3 H280328 1.503 10.475 11.304 1.3689 -1.2448 -0.9684 41252TIP3 OH280329 11.156 11.354 0.126 -0.1281 0.0492 -0.0133 41252TIP3 H180330 11.126 11.352 0.035 -0.6514 -0.5768 0.1644 41252TIP3 H280331 11.114 11.279 0.167 1.6880 -0.8613 0.2777 41253TIP3 OH280332 5.345 9.990 2.168 -0.0715 0.4569 -0.0756 41253TIP3 H180333 5.353 9.919 2.104 0.5301 -0.7842 1.2991 41253TIP3 H280334 5.382 10.066 2.124 1.5718 -0.6659 -0.7519 41254TIP3 OH280335 1.799 4.227 4.350 -0.3320 -0.1637 -0.5708 41254TIP3 H180336 1.708 4.228 4.322 -0.3009 1.5325 -0.6748 41254TIP3 H280337 1.796 4.254 4.442 0.2091 2.0390 -1.1545 41255TIP3 OH280338 1.128 4.600 2.712 0.1964 0.3576 -0.3292 41255TIP3 H180339 1.067 4.545 2.662 -0.2988 -0.5191 1.1880 41255TIP3 H280340 1.090 4.604 2.800 1.3430 1.3923 0.1415 41256TIP3 OH280341 10.928 9.999 4.190 -0.4272 0.3103 -0.2422 41256TIP3 H180342 10.887 10.011 4.276 -0.7033 -1.1345 -0.1514 41256TIP3 H280343 11.010 9.954 4.209 -1.6386 -2.3606 -0.8755 41257TIP3 OH280344 2.136 4.301 3.655 -0.5518 0.0123 -0.5132 41257TIP3 H180345 2.042 4.287 3.644 -0.3834 -0.3124 -1.7949 41257TIP3 H280346 2.144 4.361 3.729 -1.8217 0.7915 -0.9842 41258TIP3 OH280347 0.967 3.774 2.840 -0.1442 -0.2627 0.1357 41258TIP3 H180348 0.918 3.705 2.796 0.5799 -0.1257 -0.9245 41258TIP3 H280349 0.918 3.791 2.920 -1.5094 -0.5058 -0.6198 41259TIP3 OH280350 1.818 5.732 2.527 0.0521 0.4079 0.6701 41259TIP3 H180351 1.775 5.672 2.465 -0.2236 -0.7049 1.8843 41259TIP3 H280352 1.793 5.819 2.497 -0.6294 -0.1218 -0.3787 41260TIP3 OH280353 6.535 1.830 2.384 -0.1892 -0.5242 0.4442 41260TIP3 H180354 6.461 1.829 2.445 -0.1108 -0.6913 0.5368 41260TIP3 H280355 6.561 1.922 2.379 -0.7738 -0.3833 -0.0329 41261TIP3 OH280356 3.614 2.891 12.906 1.2997 0.0188 0.3872 41261TIP3 H180357 3.658 2.899 12.990 -1.4004 0.0979 1.8987 41261TIP3 H280358 3.521 2.895 12.927 0.4279 -2.4176 -2.3445 41262TIP3 OH280359 4.735 7.692 13.467 0.4119 -0.3129 -0.0417 41262TIP3 H180360 4.654 7.736 13.494 0.8930 0.8575 -0.4244 41262TIP3 H280361 4.799 7.717 13.533 0.0482 -2.8031 1.3541 41263TIP3 OH280362 1.114 11.611 2.610 0.0988 -0.1514 0.4763 41263TIP3 H180363 1.035 11.601 2.662 -0.8337 2.0374 -0.4225 41263TIP3 H280364 1.094 11.566 2.527 -0.8961 1.7681 -0.3813 41264TIP3 OH280365 1.767 7.609 3.476 -0.9934 0.3623 0.4296 41264TIP3 H180366 1.689 7.651 3.513 -1.5698 -0.4810 0.2051 41264TIP3 H280367 1.769 7.522 3.517 0.5647 0.8177 1.4126 41265TIP3 OH280368 2.176 5.817 1.574 0.0738 0.6850 0.5227 41265TIP3 H180369 2.230 5.745 1.606 -0.5894 -0.5789 -1.0959 41265TIP3 H280370 2.097 5.814 1.627 -1.2276 -1.6995 -1.3393 41266TIP3 OH280371 1.643 10.638 1.622 -0.0272 0.2456 -0.0654 41266TIP3 H180372 1.641 10.627 1.527 -0.6247 1.9626 -0.2924 41266TIP3 H280373 1.573 10.582 1.655 -1.1755 1.1505 -0.8593 41267TIP3 OH280374 3.134 4.089 3.669 -1.0548 -0.0352 0.0844 41267TIP3 H180375 3.084 4.170 3.665 0.6745 1.0205 -2.7504 41267TIP3 H280376 3.126 4.052 3.581 0.6649 -1.3638 0.4413 41268TIP3 OH280377 2.396 5.624 0.830 0.8080 0.6056 0.7068 41268TIP3 H180378 2.448 5.551 0.797 -0.1156 0.2065 0.0666 41268TIP3 H280379 2.382 5.680 0.753 -0.3500 0.2909 0.6692 41269TIP3 OH280380 1.343 2.179 9.867 0.3462 -0.1219 0.3097 41269TIP3 H180381 1.363 2.096 9.911 -1.3514 -1.3003 -1.0191 41269TIP3 H280382 1.410 2.186 9.798 0.5610 -0.3247 0.4932 41270TIP3 OH280383 6.999 8.799 3.240 -0.3713 -0.3029 0.0873 41270TIP3 H180384 7.023 8.879 3.287 -1.1089 -0.3148 0.5058 41270TIP3 H280385 6.983 8.829 3.150 -2.0071 0.3027 0.5334 41271TIP3 OH280386 2.478 5.709 4.051 -0.6238 -0.1607 -0.1011 41271TIP3 H180387 2.503 5.727 3.961 -1.5202 -1.3401 -0.6108 41271TIP3 H280388 2.383 5.698 4.048 -0.7434 0.4304 1.1051 41272TIP3 OH280389 1.747 9.716 1.248 0.1208 0.6631 -0.2657 41272TIP3 H180390 1.741 9.808 1.223 -0.0736 0.4305 -1.0988 41272TIP3 H280391 1.830 9.686 1.212 0.2141 0.5279 0.0601 41273TIP3 OH280392 1.265 2.822 2.001 0.4307 -0.3801 -0.5713 41273TIP3 H180393 1.203 2.887 1.966 0.2347 -0.7632 -0.9370 41273TIP3 H280394 1.244 2.741 1.955 1.4620 -0.4249 -0.9823 41274TIP3 OH280395 7.511 6.540 2.965 0.4514 0.3508 0.0966 41274TIP3 H180396 7.551 6.551 3.051 1.4085 -0.3092 -0.2618 41274TIP3 H280397 7.574 6.578 2.904 0.6342 -0.8628 -0.4861 41275TIP3 OH280398 9.138 9.065 3.959 -0.6140 -0.0453 0.0153 41275TIP3 H180399 9.217 9.016 3.938 -0.3819 0.5204 -0.4522 41275TIP3 H280400 9.068 9.000 3.954 -0.1479 -0.6379 0.8219 41276TIP3 OH280401 8.513 8.515 1.424 -0.5078 0.3510 0.4776 41276TIP3 H180402 8.534 8.429 1.460 1.3394 1.0275 1.1086 41276TIP3 H280403 8.488 8.497 1.333 1.4301 -0.7078 0.1031 41277TIP3 OH280404 2.527 10.514 3.196 -0.2514 -0.1179 0.5521 41277TIP3 H180405 2.570 10.429 3.206 -0.9575 -0.7892 -1.5741 41277TIP3 H280406 2.490 10.512 3.108 -3.2701 1.0539 1.6663 41278TIP3 OH280407 5.578 8.318 4.052 0.3679 0.4974 0.2884 41278TIP3 H180408 5.548 8.236 4.090 0.2501 0.1755 -0.4858 41278TIP3 H280409 5.647 8.349 4.112 0.6366 -0.3226 0.4115 41279TIP3 OH280410 1.751 7.681 0.565 -0.1698 0.0854 -0.8247 41279TIP3 H180411 1.753 7.641 0.653 -1.5050 -0.0467 -0.8209 41279TIP3 H280412 1.667 7.652 0.529 0.2524 0.3554 -2.0560 41280TIP3 OH280413 2.683 9.470 3.473 -0.3167 -0.5211 -0.1429 41280TIP3 H180414 2.684 9.376 3.453 1.1537 -0.8124 1.1311 41280TIP3 H280415 2.680 9.475 3.568 -2.7822 0.7867 -0.2098 41281TIP3 OH280416 9.252 3.520 4.490 0.3367 0.2524 0.0952 41281TIP3 H180417 9.209 3.603 4.471 1.3431 0.5452 -0.9971 41281TIP3 H280418 9.311 3.505 4.416 -0.5975 -1.9655 -0.2912 41282TIP3 OH280419 3.785 11.298 3.956 0.4973 0.3083 -0.2673 41282TIP3 H180420 3.756 11.339 4.038 0.7313 0.3784 -0.2188 41282TIP3 H280421 3.879 11.312 3.955 0.5740 -0.2130 -0.2596 41283TIP3 OH280422 7.019 9.110 3.283 -0.1967 -0.2402 0.1733 41283TIP3 H180423 6.927 9.128 3.305 -0.1592 -0.2023 0.2990 41283TIP3 H280424 7.033 9.157 3.201 -0.8047 -1.7359 -0.8062 41284TIP3 OH280425 7.161 9.945 5.062 0.0513 -0.1525 -0.5335 41284TIP3 H180426 7.181 10.034 5.089 -0.0419 0.1768 -1.5023 41284TIP3 H280427 7.209 9.889 5.123 0.0212 0.5526 0.1459 41285TIP3 OH280428 1.226 6.327 2.041 -0.0817 0.1712 -0.4359 41285TIP3 H180429 1.318 6.314 2.066 0.2264 0.0378 -1.5721 41285TIP3 H280430 1.231 6.375 1.959 -0.9306 -2.4568 -2.1382 41286TIP3 OH280431 9.806 8.187 3.545 0.3519 -0.0522 -0.3714 41286TIP3 H180432 9.787 8.279 3.563 1.2274 -0.1992 1.5259 41286TIP3 H280433 9.881 8.189 3.486 0.8582 0.4665 0.2744 41287TIP3 OH280434 3.343 0.848 11.457 0.0211 -0.2583 0.3946 41287TIP3 H180435 3.319 0.933 11.496 -1.7284 -0.1868 -0.7161 41287TIP3 H280436 3.266 0.793 11.473 0.9415 -1.4912 0.6430 41288TIP3 OH280437 8.119 0.219 0.103 -0.2931 0.2489 0.5200 41288TIP3 H180438 8.161 0.268 0.032 -0.0112 0.5831 0.9162 41288TIP3 H280439 8.028 0.209 0.075 -0.1519 0.2608 0.0481 41289TIP3 OH280440 5.409 7.260 3.685 -0.8108 0.6439 0.7686 41289TIP3 H180441 5.392 7.172 3.650 2.7980 0.1888 -0.2724 41289TIP3 H280442 5.393 7.319 3.611 -0.0023 0.4691 0.4484 41290TIP3 OH280443 10.434 0.276 0.132 -0.0820 0.1228 0.1293 41290TIP3 H180444 10.349 0.286 0.088 -0.6895 -4.0809 -0.1355 41290TIP3 H280445 10.495 0.323 0.076 -1.6412 -0.5668 -2.3499 41291TIP3 OH280446 4.152 7.972 11.861 0.1851 0.0406 0.3308 41291TIP3 H180447 4.100 7.929 11.793 -0.4035 0.4664 0.5003 41291TIP3 H280448 4.243 7.953 11.838 -0.0560 -1.7521 0.6918 41292TIP3 OH280449 4.878 8.600 4.316 -0.1847 0.3155 0.3562 41292TIP3 H180450 4.799 8.653 4.319 0.4735 1.4807 -1.2299 41292TIP3 H280451 4.905 8.602 4.224 0.7000 -1.5590 0.5183 41293TIP3 OH280452 1.969 2.311 1.140 -0.0478 0.4942 -0.2683 41293TIP3 H180453 2.057 2.289 1.111 0.0383 -0.1188 0.4252 41293TIP3 H280454 1.949 2.394 1.097 0.9856 0.7955 -0.1854 41294TIP3 OH280455 0.399 2.464 1.060 -0.4947 0.4646 -0.2797 41294TIP3 H180456 0.453 2.390 1.086 -0.3040 -0.3678 -2.7514 41294TIP3 H280457 0.316 2.450 1.105 -1.2663 -2.6101 -2.3406 41295TIP3 OH280458 2.363 6.560 12.991 -0.1573 -0.4877 0.2731 41295TIP3 H180459 2.353 6.626 12.922 1.6782 0.7195 1.0890 41295TIP3 H280460 2.277 6.557 13.033 -0.0382 2.2515 0.9074 41296TIP3 OH280461 1.288 7.399 2.053 0.0986 0.5983 -0.1520 41296TIP3 H180462 1.249 7.442 1.977 -0.3018 0.4212 -0.0501 41296TIP3 H280463 1.271 7.459 2.126 -0.1690 0.4257 -0.0703 41297TIP3 OH280464 3.631 4.719 2.591 -0.6069 -0.0493 0.5304 41297TIP3 H180465 3.647 4.705 2.498 -3.7526 0.8127 -0.2591 41297TIP3 H280466 3.630 4.630 2.628 0.9906 -0.3814 -0.1259 41298TIP3 OH280467 1.451 11.103 0.530 -1.1187 -0.1787 -0.3325 41298TIP3 H180468 1.387 11.167 0.497 -0.0151 1.6089 0.7969 41298TIP3 H280469 1.414 11.072 0.612 -1.0273 0.0623 -0.1989 41299TIP3 OH280470 0.517 11.429 12.286 0.4271 0.0520 0.4705 41299TIP3 H180471 0.487 11.462 12.201 -5.0829 -0.6814 1.7553 41299TIP3 H280472 0.514 11.334 12.277 -5.3557 -0.3342 2.4419 41300TIP3 OH280473 3.225 8.793 5.196 -0.2418 0.0394 0.0263 41300TIP3 H180474 3.272 8.849 5.134 -2.3044 0.7615 -0.9881 41300TIP3 H280475 3.286 8.722 5.216 1.7395 1.5728 -0.1669 41301TIP3 OH280476 6.659 7.336 2.856 0.9410 -0.5249 -0.0257 41301TIP3 H180477 6.654 7.258 2.801 -2.1927 -0.4449 0.0109 41301TIP3 H280478 6.615 7.404 2.805 -0.5572 -0.0172 1.8487 41302TIP3 OH280479 5.590 0.048 3.406 0.8255 -0.1434 -0.1038 41302TIP3 H180480 5.664 -0.011 3.423 1.9070 0.8989 -1.0166 41302TIP3 H280481 5.560 0.075 3.493 0.1287 -2.1871 0.3563 41303TIP3 OH280482 5.458 11.346 4.066 -0.3252 -0.3669 -0.0475 41303TIP3 H180483 5.408 11.416 4.023 1.1805 0.5395 -0.3796 41303TIP3 H280484 5.508 11.305 3.995 1.7411 0.7527 0.6950 41304TIP3 OH280485 3.032 1.929 3.103 0.2412 0.4460 0.2475 41304TIP3 H180486 3.034 2.019 3.136 1.7490 0.9834 -1.1851 41304TIP3 H280487 3.116 1.892 3.130 0.2403 -0.0639 -0.4376 41305TIP3 OH280488 1.704 4.858 1.962 -0.3481 -0.6446 -0.0043 41305TIP3 H180489 1.659 4.777 1.984 0.4966 -0.5286 2.3492 41305TIP3 H280490 1.793 4.846 1.994 -0.2211 1.2391 0.4530 41306TIP3 OH280491 6.717 8.090 4.237 0.1012 -0.3699 -0.3885 41306TIP3 H180492 6.696 8.032 4.310 -1.2148 0.9400 0.3289 41306TIP3 H280493 6.633 8.105 4.194 0.7000 -0.2931 -1.5640 41307TIP3 OH280494 9.832 6.756 1.959 -0.4756 -0.2334 -0.8904 41307TIP3 H180495 9.768 6.816 1.998 -0.3258 0.2683 -1.4093 41307TIP3 H280496 9.824 6.771 1.865 1.2219 0.6936 -0.9180 41308TIP3 OH280497 7.236 10.027 2.915 0.0859 -0.5992 -0.2348 41308TIP3 H180498 7.173 10.026 2.988 0.6772 -0.2001 0.2946 41308TIP3 H280499 7.307 9.971 2.945 -0.9659 -2.8627 -1.7309 41309TIP3 OH280500 11.471 5.220 3.399 0.2337 0.3986 0.3604 41309TIP3 H180501 11.539 5.187 3.340 0.6564 -1.3095 1.7135 41309TIP3 H280502 11.389 5.190 3.362 0.5565 -1.5395 1.0862 41310TIP3 OH280503 0.325 5.699 3.121 -0.0528 -0.0591 0.2769 41310TIP3 H180504 0.245 5.750 3.130 0.3954 0.9792 -1.2200 41310TIP3 H280505 0.383 5.754 3.068 0.9521 -1.5571 -0.2545 41311TIP3 OH280506 4.151 10.549 2.326 0.2059 -0.5516 -0.8628 41311TIP3 H180507 4.071 10.517 2.284 0.1517 0.7547 -1.8201 41311TIP3 H280508 4.123 10.575 2.414 0.3046 -3.2401 0.0506 41312TIP3 OH280509 3.276 10.202 3.924 -0.2482 -0.2704 0.3992 41312TIP3 H180510 3.329 10.191 4.003 4.3612 0.9349 -2.1990 41312TIP3 H280511 3.279 10.116 3.881 0.8641 0.1466 -0.3966 41313TIP3 OH280512 7.752 11.110 3.528 -0.1723 -0.2766 -0.0698 41313TIP3 H180513 7.779 11.107 3.437 -1.6461 -0.3149 -0.5360 41313TIP3 H280514 7.675 11.054 3.532 -1.9559 2.0548 0.5070 41314TIP3 OH280515 6.037 9.515 11.463 0.2367 0.3750 0.1136 41314TIP3 H180516 6.105 9.524 11.529 -1.2965 1.0074 1.6985 41314TIP3 H280517 6.063 9.574 11.392 2.1934 -0.7326 -0.1682 41315TIP3 OH280518 8.708 4.184 2.972 -0.2233 0.5759 0.0358 41315TIP3 H180519 8.657 4.138 2.905 0.4882 1.5204 -1.2130 41315TIP3 H280520 8.733 4.267 2.930 -1.3902 2.1096 2.1386 41316TIP3 OH280521 10.268 8.903 3.760 -0.2055 0.1391 0.1411 41316TIP3 H180522 10.312 8.988 3.762 -0.9822 0.5289 1.5708 41316TIP3 H280523 10.339 8.839 3.767 0.2695 0.7263 0.8003 41317TIP3 OH280524 5.880 10.198 0.861 -0.1870 0.2113 0.3543 41317TIP3 H180525 5.961 10.213 0.910 0.5926 1.0364 -1.1239 41317TIP3 H280526 5.871 10.103 0.858 1.0276 0.0883 0.1094 41318TIP3 OH280527 4.794 0.709 0.408 -0.0407 0.3561 -0.4886 41318TIP3 H180528 4.878 0.752 0.425 0.3360 -0.6539 0.3299 41318TIP3 H280529 4.729 0.777 0.423 0.5876 0.9259 -0.2903 41319TIP3 OH280530 7.670 4.145 3.241 0.3033 -0.4441 -0.1611 41319TIP3 H180531 7.601 4.137 3.176 0.8537 -1.7764 -0.6119 41319TIP3 H280532 7.720 4.064 3.234 3.0183 1.1867 -1.1131 41320TIP3 OH280533 1.073 6.617 3.392 -0.1129 0.1852 0.2121 41320TIP3 H180534 0.982 6.640 3.413 -0.2379 -0.6024 0.5536 41320TIP3 H280535 1.125 6.672 3.450 -0.3423 1.1623 -0.4809 41321TIP3 OH280536 4.945 5.563 0.979 -0.0502 0.0827 0.0315 41321TIP3 H180537 5.004 5.588 1.050 0.2864 -0.1912 -0.1450 41321TIP3 H280538 4.927 5.470 0.995 0.7038 -0.2077 -0.7044 41322TIP3 OH280539 0.390 2.705 2.427 -0.2270 0.2363 0.6571 41322TIP3 H180540 0.349 2.763 2.363 -1.3518 -0.3131 0.8425 41322TIP3 H280541 0.475 2.744 2.445 0.3120 0.1489 -1.5222 41323TIP3 OH280542 4.183 11.431 3.896 0.2065 0.1120 0.1419 41323TIP3 H180543 4.123 11.399 3.963 0.3373 -0.0268 0.1946 41323TIP3 H280544 4.268 11.433 3.940 -0.1021 2.3350 0.7235 41324TIP3 OH280545 5.304 6.841 4.374 0.1719 -0.4019 -0.0746 41324TIP3 H180546 5.257 6.914 4.334 0.7495 -0.2140 -0.4198 41324TIP3 H280547 5.257 6.824 4.456 -0.3040 -0.0176 -0.2601 41325TIP3 OH280548 6.735 8.659 4.288 0.1891 0.1439 -0.3313 41325TIP3 H180549 6.769 8.713 4.217 -0.1628 0.5044 -0.2287 41325TIP3 H280550 6.669 8.714 4.331 0.0221 -0.2657 -0.0562 41326TIP3 OH280551 9.679 8.868 3.755 -0.2824 0.0329 0.3612 41326TIP3 H180552 9.652 8.946 3.707 -0.3066 -0.6219 -0.7152 41326TIP3 H280553 9.688 8.800 3.688 0.4648 -0.7026 1.1832 41327TIP3 OH280554 4.484 10.799 3.898 0.2384 0.0017 0.2529 41327TIP3 H180555 4.501 10.867 3.834 1.5803 -0.3626 0.1995 41327TIP3 H280556 4.516 10.836 3.981 0.7561 -0.4668 0.2651 41328TIP3 OH280557 2.999 1.685 1.537 -0.3426 0.0024 0.3857 41328TIP3 H180558 3.092 1.708 1.529 -0.4946 1.0280 1.2880 41328TIP3 H280559 2.993 1.642 1.623 -0.9368 1.3024 1.0191 41329TIP3 OH280560 5.377 11.514 0.464 -0.0309 -0.5289 -0.2225 41329TIP3 H180561 5.431 11.511 0.385 -0.3127 -1.2342 -0.3872 41329TIP3 H280562 5.315 11.586 0.448 1.4523 0.9516 0.3680 41330TIP3 OH280563 1.976 6.325 3.170 -0.5458 0.0521 0.7215 41330TIP3 H180564 2.023 6.277 3.101 0.5428 -0.8663 2.0640 41330TIP3 H280565 1.969 6.414 3.136 -1.7053 -0.7692 -1.3929 41331TIP3 OH280566 3.702 9.471 11.043 -0.3139 0.1980 -0.2627 41331TIP3 H180567 3.652 9.416 10.982 -1.0020 -0.3017 0.7100 41331TIP3 H280568 3.644 9.546 11.061 -1.5139 -1.1666 2.1161 41332TIP3 OH280569 2.864 3.001 2.150 0.0549 0.1713 0.0559 41332TIP3 H180570 2.909 3.029 2.070 -0.5777 -0.1864 -0.4373 41332TIP3 H280571 2.795 3.066 2.162 -0.6794 -0.4929 -0.4384 41333TIP3 OH280572 2.436 8.863 3.798 -0.0068 0.1812 -0.4442 41333TIP3 H180573 2.481 8.888 3.717 0.8168 2.3948 0.6152 41333TIP3 H280574 2.436 8.767 3.797 0.0844 0.1397 -2.9753 41334TIP3 OH280575 5.295 1.016 1.832 -0.4593 -0.0057 0.5072 41334TIP3 H180576 5.372 1.066 1.805 -0.6074 -0.5184 -0.9750 41334TIP3 H280577 5.285 1.035 1.925 0.1523 1.8204 0.2429 41335TIP3 OH280578 11.472 7.355 3.837 0.3304 -0.0083 -0.0941 41335TIP3 H180579 11.423 7.274 3.818 -0.0990 0.0723 0.6430 41335TIP3 H280580 11.551 7.325 3.882 0.7808 -0.1057 -0.9246 41336TIP3 OH280581 4.360 3.768 12.971 -0.2105 0.3644 -0.5172 41336TIP3 H180582 4.291 3.835 12.977 -0.6198 -0.1291 0.8948 41336TIP3 H280583 4.423 3.794 13.038 0.5511 0.3288 -1.2146 41337TIP3 OH280584 4.892 0.253 5.243 -0.3799 0.4845 0.1766 41337TIP3 H180585 4.879 0.344 5.216 1.3543 1.0409 0.9962 41337TIP3 H280586 4.885 0.202 5.163 0.2073 1.5541 -0.5813 41338TIP3 OH280587 5.126 4.238 1.748 -0.3220 -0.0177 0.1588 41338TIP3 H180588 5.177 4.314 1.721 -0.8022 0.1388 -0.3223 41338TIP3 H280589 5.057 4.231 1.683 -1.2440 0.0941 1.1021 41339TIP3 OH280590 5.130 3.667 13.592 0.7601 0.1093 -0.1602 41339TIP3 H180591 5.094 3.685 13.506 -0.2467 -1.7767 -0.1836 41339TIP3 H280592 5.095 3.736 13.648 0.0058 0.3419 -0.9005 41340TIP3 OH280593 5.419 7.977 2.725 -0.8952 -0.1428 0.0110 41340TIP3 H180594 5.457 7.890 2.715 -0.1117 0.0225 1.2927 41340TIP3 H280595 5.467 8.032 2.663 2.5091 0.4914 2.8890 41341TIP3 OH280596 11.262 9.327 0.978 0.1414 0.3803 0.1080 41341TIP3 H180597 11.260 9.418 1.007 0.6008 0.0388 1.2972 41341TIP3 H280598 11.287 9.278 1.057 -1.2364 -0.8983 -0.2128 41342TIP3 OH280599 1.932 9.708 0.994 0.5264 0.1584 -0.0064 41342TIP3 H180600 1.889 9.742 0.916 1.1719 0.8308 -0.0817 41342TIP3 H280601 2.006 9.767 1.008 2.0859 -1.5756 -0.5139 41343TIP3 OH280602 9.114 7.289 1.167 0.1050 0.6224 0.9079 41343TIP3 H180603 9.107 7.193 1.162 0.9795 0.5738 0.5032 41343TIP3 H280604 9.207 7.305 1.179 0.0611 1.4680 0.1358 41344TIP3 OH280605 5.652 7.139 9.277 0.0407 -0.1058 0.3223 41344TIP3 H180606 5.704 7.103 9.349 1.3000 -0.9779 -0.9824 41344TIP3 H280607 5.564 7.105 9.291 -0.0040 0.6036 2.0212 41345TIP3 OH280608 11.470 3.311 10.388 0.1155 -0.0279 0.3393 41345TIP3 H180609 11.487 3.380 10.324 0.2949 -0.0904 0.3169 41345TIP3 H280610 11.478 3.355 10.473 1.8213 -0.3466 0.3746 41346TIP3 OH280611 8.871 1.471 4.356 0.5988 0.7654 0.1004 41346TIP3 H180612 8.907 1.559 4.359 1.7459 0.4046 -1.4536 41346TIP3 H280613 8.946 1.415 4.334 -0.5065 -0.2882 -1.1847 41347TIP3 OH280614 11.230 2.275 2.929 -0.2400 -0.4346 0.0482 41347TIP3 H180615 11.297 2.209 2.910 -0.2235 -0.4317 0.0955 41347TIP3 H280616 11.238 2.339 2.858 -0.0646 -0.3350 0.1572 41348TIP3 OH280617 4.432 1.081 3.688 0.0690 0.5500 0.4694 41348TIP3 H180618 4.466 1.002 3.646 2.2101 1.2540 0.7435 41348TIP3 H280619 4.337 1.071 3.684 0.2618 -1.8314 0.1443 41349TIP3 OH280620 0.135 8.705 2.087 -0.2074 -0.6044 -0.0077 41349TIP3 H180621 0.212 8.689 2.032 0.2528 0.5450 0.2780 41349TIP3 H280622 0.157 8.665 2.171 -0.1859 -0.8311 -0.1201 41350TIP3 OH280623 1.555 3.904 2.953 0.0295 0.0337 -0.2199 41350TIP3 H180624 1.630 3.958 2.928 0.6440 -0.0510 1.3455 41350TIP3 H280625 1.485 3.932 2.895 0.8644 1.1600 -0.7158 41351TIP3 OH280626 9.623 4.262 0.619 0.3377 -0.7170 -0.1110 41351TIP3 H180627 9.670 4.335 0.661 -1.6344 0.7862 -0.3512 41351TIP3 H280628 9.546 4.249 0.674 -1.6816 0.4664 -2.4673 41352TIP3 OH280629 7.794 0.481 2.938 0.7424 -0.3220 0.1719 41352TIP3 H180630 7.722 0.417 2.944 0.5269 -0.1434 -0.4133 41352TIP3 H280631 7.852 0.459 3.011 -0.3847 0.1253 1.2281 41353TIP3 OH280632 2.176 9.746 4.467 -0.3478 0.1038 0.5205 41353TIP3 H180633 2.215 9.684 4.529 0.0138 -0.4418 -0.2485 41353TIP3 H280634 2.173 9.829 4.516 1.6914 0.1458 0.6463 41354TIP3 OH280635 3.891 7.786 9.606 -0.1162 0.1760 0.5072 41354TIP3 H180636 3.822 7.720 9.606 -0.0726 0.1267 0.8979 41354TIP3 H280637 3.878 7.834 9.688 0.3207 0.1574 0.5896 41355TIP3 OH280638 7.355 6.655 1.001 0.1986 0.2907 -0.1036 41355TIP3 H180639 7.322 6.736 1.040 0.0786 0.6559 -0.9396 41355TIP3 H280640 7.370 6.597 1.075 -1.5082 0.4079 0.3700 41356TIP3 OH280641 6.895 7.093 4.566 0.1086 -0.0800 0.2041 41356TIP3 H180642 6.912 7.092 4.661 -0.7828 -0.1323 0.3673 41356TIP3 H280643 6.881 7.185 4.545 -0.1502 -0.1170 0.2101 41357TIP3 OH280644 6.534 3.188 2.653 -0.4851 0.3558 0.8627 41357TIP3 H180645 6.626 3.160 2.656 -0.4680 0.2185 -0.4138 41357TIP3 H280646 6.492 3.140 2.725 0.2951 -0.1227 1.0145 41358TIP3 OH280647 5.082 6.995 1.146 0.4870 0.1793 0.0315 41358TIP3 H180648 4.994 6.978 1.178 0.2837 -1.6702 -1.4008 41358TIP3 H280649 5.076 7.079 1.101 -0.5078 0.1100 0.0296 41359TIP3 OH280650 10.939 7.537 1.529 -0.1262 -0.4620 -0.0909 41359TIP3 H180651 10.893 7.467 1.576 -0.4468 -1.6389 -2.0433 41359TIP3 H280652 10.877 7.610 1.529 -0.0550 -0.3761 1.4035 41360TIP3 OH280653 1.702 3.194 8.838 -0.7798 0.1851 0.0509 41360TIP3 H180654 1.756 3.119 8.815 1.2645 0.8380 2.2553 41360TIP3 H280655 1.632 3.157 8.893 0.8630 -0.1005 2.0930 41361TIP3 OH280656 9.096 9.852 12.576 0.6416 0.1189 -0.4337 41361TIP3 H180657 9.152 9.905 12.519 1.3591 -0.9995 -0.8083 41361TIP3 H280658 9.063 9.782 12.519 -1.2979 0.8342 -0.2580 41362TIP3 OH280659 7.808 3.589 3.793 -0.1035 -0.4296 -0.2470 41362TIP3 H180660 7.872 3.570 3.862 -0.0960 2.5068 0.6863 41362TIP3 H280661 7.837 3.672 3.756 -0.4913 -1.5893 -3.4345 41363TIP3 OH280662 5.576 6.296 4.598 0.4192 -0.2148 -0.2534 41363TIP3 H180663 5.484 6.321 4.611 0.3111 -1.1662 1.0010 41363TIP3 H280664 5.572 6.228 4.531 0.3268 0.4026 -0.8926 41364TIP3 OH280665 10.605 3.854 0.730 -0.4615 -0.3099 -0.1311 41364TIP3 H180666 10.701 3.855 0.734 -0.0971 2.4216 -3.7276 41364TIP3 H280667 10.580 3.944 0.749 -2.3145 -0.8852 0.2927 41365TIP3 OH280668 2.675 10.043 11.364 -0.2299 -0.0731 0.6782 41365TIP3 H180669 2.726 10.052 11.284 0.6104 1.8377 1.3914 41365TIP3 H280670 2.716 9.971 11.411 -0.2348 -0.6760 -0.2131 41366TIP3 OH280671 11.554 6.699 1.844 -0.0943 0.6147 -0.1785 41366TIP3 H180672 11.472 6.746 1.859 0.3480 1.2235 0.4223 41366TIP3 H280673 11.552 6.627 1.908 -0.1837 0.5961 -0.2018 41367TIP3 OH280674 1.035 2.458 0.984 -0.3386 -0.3381 -0.4213 41367TIP3 H180675 0.968 2.468 0.917 0.5168 -1.2847 -1.4518 41367TIP3 H280676 1.105 2.518 0.957 0.8484 -2.1180 -1.5194 41368TIP3 OH280677 7.074 3.331 2.900 -0.5734 0.6664 0.1143 41368TIP3 H180678 7.151 3.277 2.915 -1.5301 -0.3894 1.4917 41368TIP3 H280679 7.101 3.395 2.834 0.6714 -1.3280 -1.4021 41369TIP3 OH280680 8.156 3.089 2.952 -0.2683 0.0972 0.5345 41369TIP3 H180681 8.215 3.013 2.947 -0.4027 0.0130 0.1878 41369TIP3 H280682 8.088 3.063 3.014 -0.3183 -0.0686 0.4101 41370TIP3 OH280683 6.742 10.357 10.703 0.2306 0.4428 0.4935 41370TIP3 H180684 6.763 10.287 10.641 0.2159 0.7773 0.1072 41370TIP3 H280685 6.684 10.315 10.767 -1.1467 0.4867 -0.6566 41371TIP3 OH280686 0.358 6.895 3.790 -0.0091 -0.4391 -0.2597 41371TIP3 H180687 0.298 6.872 3.720 -3.6661 0.8009 2.1808 41371TIP3 H280688 0.409 6.816 3.807 -1.3822 -1.7583 -2.0556 41372TIP3 OH280689 6.768 3.833 2.687 -0.4635 -0.1074 -0.4877 41372TIP3 H180690 6.831 3.789 2.744 -1.9163 -0.1112 1.1874 41372TIP3 H280691 6.691 3.777 2.688 -1.0778 0.6993 -1.1791 41373TIP3 OH280692 8.100 2.538 11.967 0.5072 -0.4740 -0.1751 41373TIP3 H180693 8.107 2.544 11.872 -0.1185 -2.5180 -0.4118 41373TIP3 H280694 8.184 2.500 11.994 0.2142 -1.0545 -0.0670 41374TIP3 OH280695 10.425 8.106 11.562 -0.6092 -0.2295 -0.4861 41374TIP3 H180696 10.483 8.130 11.490 -0.5998 0.2422 -0.3288 41374TIP3 H280697 10.352 8.168 11.556 -0.2546 0.2987 0.3322 41375TIP3 OH280698 5.126 1.232 2.625 0.2613 -0.3380 0.0648 41375TIP3 H180699 5.132 1.224 2.720 0.1536 0.9778 0.2082 41375TIP3 H280700 5.170 1.155 2.591 1.9245 0.0694 1.1758 41376TIP3 OH280701 10.081 11.622 0.737 -0.2385 -0.0116 0.1565 41376TIP3 H180702 10.086 11.582 0.824 -0.2179 -2.1908 -0.7883 41376TIP3 H280703 9.992 11.656 0.731 -0.9149 -1.6742 0.3009 41377TIP3 OH280704 2.193 10.305 3.222 -0.2744 -0.8716 0.2477 41377TIP3 H180705 2.202 10.291 3.127 -0.6084 -1.6848 0.3263 41377TIP3 H280706 2.151 10.225 3.254 -2.6195 0.4335 0.7114 41378TIP3 OH280707 7.282 9.005 10.587 0.2618 0.4477 0.2351 41378TIP3 H180708 7.227 9.021 10.664 -0.6651 -0.9133 -0.1099 41378TIP3 H280709 7.364 8.973 10.622 1.1465 3.0790 0.7934 41379TIP3 OH280710 10.581 7.430 1.993 0.3878 0.1969 -0.1988 41379TIP3 H180711 10.544 7.448 2.080 0.1611 0.2868 -0.3133 41379TIP3 H280712 10.618 7.342 2.001 -0.0311 0.0243 -0.1396 41380TIP3 OH280713 11.290 8.510 0.880 -0.0105 -0.3301 0.3520 41380TIP3 H180714 11.370 8.509 0.933 -0.7267 -0.6463 1.4571 41380TIP3 H280715 11.226 8.462 0.932 -1.2723 0.9528 0.0347 41381TIP3 OH280716 8.375 6.927 3.414 -0.1373 0.1979 -0.0315 41381TIP3 H180717 8.285 6.946 3.387 -0.1039 -0.4914 -0.6449 41381TIP3 H280718 8.389 6.836 3.389 0.5656 0.1419 0.5310 41382TIP3 OH280719 0.831 3.715 11.693 0.3799 -0.2270 -0.0719 41382TIP3 H180720 0.783 3.633 11.707 -0.6491 0.0661 -1.6983 41382TIP3 H280721 0.847 3.717 11.599 3.3782 -0.1693 0.3400 41383TIP3 OH280722 0.885 0.224 9.999 0.6423 -0.1997 -0.3231 41383TIP3 H180723 0.796 0.203 9.972 0.9099 -0.7308 -0.7938 41383TIP3 H280724 0.935 0.144 9.985 1.2616 0.1807 -0.3517 41384TIP3 OH280725 7.176 9.302 3.760 0.0315 -0.4150 0.3379 41384TIP3 H180726 7.242 9.370 3.749 0.6086 -0.9985 0.1098 41384TIP3 H280727 7.158 9.302 3.854 -1.6926 1.6024 0.0755 41385TIP3 OH280728 1.101 1.805 4.255 0.6587 0.1141 0.3613 41385TIP3 H180729 1.029 1.868 4.265 1.0701 0.4171 1.6566 41385TIP3 H280730 1.068 1.725 4.295 0.7664 0.0288 0.2779 41386TIP3 OH280731 2.656 9.286 0.716 -0.0288 -0.0168 0.1893 41386TIP3 H180732 2.624 9.203 0.752 1.4082 -0.4028 0.6634 41386TIP3 H280733 2.657 9.272 0.621 -0.6086 -0.2282 0.2127 41387TIP3 OH280734 2.423 0.144 0.321 0.4730 0.4525 -0.3363 41387TIP3 H180735 2.341 0.115 0.360 0.9484 0.7752 0.9585 41387TIP3 H280736 2.410 0.134 0.227 -2.7745 4.8144 -0.6747 41388TIP3 OH280737 10.459 6.352 3.534 -0.4746 -0.2643 -0.1444 41388TIP3 H180738 10.367 6.340 3.510 -1.0464 -0.1377 1.8060 41388TIP3 H280739 10.472 6.447 3.530 -0.9890 -0.0980 1.2896 41389TIP3 OH280740 9.854 9.720 11.932 0.6264 0.1134 -0.4253 41389TIP3 H180741 9.867 9.641 11.879 2.2634 -1.4482 2.0552 41389TIP3 H280742 9.942 9.759 11.938 0.0683 1.4257 -0.5433 41390TIP3 OH280743 4.845 7.045 4.938 -0.0758 0.1849 0.2594 41390TIP3 H180744 4.933 7.075 4.917 0.0763 -0.9285 -0.8202 41390TIP3 H280745 4.814 7.105 5.006 1.7812 0.1710 1.1803 41391TIP3 OH280746 0.710 3.254 10.168 -0.1084 -0.0481 0.1904 41391TIP3 H180747 0.753 3.172 10.143 0.7157 0.2566 0.5585 41391TIP3 H280748 0.638 3.264 10.106 -1.7554 -2.2732 1.5472 41392TIP3 OH280749 2.646 1.389 1.489 -0.3471 -0.0727 0.3487 41392TIP3 H180750 2.558 1.418 1.466 0.0639 -0.1580 -1.5121 41392TIP3 H280751 2.652 1.299 1.455 0.9430 0.4831 -1.0407 41393TIP3 OH280752 0.986 4.848 3.179 -0.7041 0.1362 0.2113 41393TIP3 H180753 1.031 4.916 3.130 -0.2775 -0.8295 -0.7815 41393TIP3 H280754 0.893 4.867 3.168 -0.5879 0.6272 0.0659 41394TIP3 OH280755 8.578 9.784 2.008 0.0365 0.4021 0.8108 41394TIP3 H180756 8.614 9.850 1.949 0.0994 -0.3567 -0.0299 41394TIP3 H280757 8.619 9.702 1.980 -0.6485 -0.1213 1.2947 41395TIP3 OH280758 5.454 2.013 3.137 0.5401 0.1074 -0.0057 41395TIP3 H180759 5.398 1.935 3.136 -0.1344 0.3270 -4.7059 41395TIP3 H280760 5.393 2.086 3.148 0.1778 0.1873 -2.1254 41396TIP3 OH280761 3.369 10.214 4.191 0.0398 -0.2908 0.1157 41396TIP3 H180762 3.318 10.166 4.256 -1.9333 0.0815 -1.0736 41396TIP3 H280763 3.332 10.302 4.191 1.5983 0.3962 0.1365 41397TIP3 OH280764 1.414 2.401 9.633 0.5452 0.0748 0.5354 41397TIP3 H180765 1.432 2.440 9.548 0.8412 -1.1663 0.0044 41397TIP3 H280766 1.386 2.474 9.688 -0.0074 0.8289 -0.7196 41398TIP3 OH280767 3.102 8.369 3.652 0.7886 -0.2519 -0.6102 41398TIP3 H180768 3.105 8.275 3.634 -1.5663 -0.0043 -2.8506 41398TIP3 H280769 3.046 8.377 3.729 0.2672 -0.6521 -0.9429 41399TIP3 OH280770 11.110 7.589 1.108 -0.0245 -0.3949 1.0063 41399TIP3 H180771 11.037 7.575 1.048 0.6708 1.1505 -0.2953 41399TIP3 H280772 11.180 7.532 1.075 0.1339 -0.0504 0.7290 41400TIP3 OH280773 9.756 9.239 2.426 0.1278 -0.3477 -0.0798 41400TIP3 H180774 9.675 9.288 2.412 0.0949 -0.8103 -1.7047 41400TIP3 H280775 9.745 9.198 2.512 -1.0687 0.1108 0.0014 41401TIP3 OH280776 7.632 6.125 3.027 0.3678 0.9315 -0.1256 41401TIP3 H180777 7.542 6.101 3.005 0.4257 -0.0277 0.6213 41401TIP3 H280778 7.649 6.203 2.974 -0.6558 0.7201 -0.8077 41402TIP3 OH280779 9.548 9.280 3.138 -0.3053 -0.1543 -0.2826 41402TIP3 H180780 9.499 9.355 3.104 0.1707 -0.3559 -1.4654 41402TIP3 H280781 9.519 9.271 3.229 -0.8519 1.0550 -0.3217 41403TIP3 OH280782 5.722 0.064 4.268 -0.5103 -0.3758 0.3470 41403TIP3 H180783 5.816 0.050 4.270 -0.4940 -1.0553 -1.8876 41403TIP3 H280784 5.688 0.017 4.343 0.7597 -1.8915 0.0096 41404TIP3 OH280785 2.393 10.383 4.251 0.6165 -0.0972 0.2850 41404TIP3 H180786 2.382 10.370 4.157 -1.2675 -2.2846 0.7090 41404TIP3 H280787 2.484 10.357 4.268 1.1091 0.7207 -0.9614 41405TIP3 OH280788 9.483 10.120 0.197 0.2558 -0.2504 0.0940 41405TIP3 H180789 9.556 10.152 0.144 0.9953 -2.4675 -0.3501 41405TIP3 H280790 9.405 10.156 0.156 0.9413 -0.2638 -1.2812 41406TIP3 OH280791 6.127 5.432 3.832 0.0912 0.0991 -0.0301 41406TIP3 H180792 6.121 5.485 3.911 0.9901 1.0118 -0.5416 41406TIP3 H280793 6.220 5.409 3.825 0.0826 0.2926 -0.9756 41407TIP3 OH280794 7.950 7.538 2.080 -0.4756 -0.5305 0.5517 41407TIP3 H180795 8.004 7.594 2.136 -0.8852 -1.5768 2.0580 41407TIP3 H280796 7.893 7.599 2.033 -0.0107 0.3987 1.1579 41408TIP3 OH280797 5.561 5.814 2.116 0.4115 0.2549 -0.3386 41408TIP3 H180798 5.631 5.762 2.156 -0.2889 -0.4453 -0.0035 41408TIP3 H280799 5.578 5.904 2.147 0.7934 -0.0096 0.2418 41409TIP3 OH280800 4.897 6.132 4.601 0.0195 -0.0347 -0.1819 41409TIP3 H180801 4.869 6.119 4.692 -0.9171 0.2802 -0.4129 41409TIP3 H280802 4.991 6.115 4.602 -0.1572 -1.0999 0.6424 41410TIP3 OH280803 7.689 0.433 1.811 0.8801 0.4648 -0.5346 41410TIP3 H180804 7.718 0.343 1.794 -1.0557 -0.6642 1.5674 41410TIP3 H280805 7.694 0.442 1.907 -1.7737 1.5038 -0.4118 41411TIP3 OH280806 0.641 10.835 10.569 0.1081 -0.1177 -0.3173 41411TIP3 H180807 0.737 10.842 10.564 0.0542 0.3872 -0.7125 41411TIP3 H280808 0.615 10.800 10.484 -0.1019 0.2857 -0.4221 41412TIP3 OH280809 1.850 9.715 4.739 0.2851 -0.6042 0.2728 41412TIP3 H180810 1.920 9.716 4.804 0.6580 -0.0275 -0.1271 41412TIP3 H280811 1.772 9.739 4.789 -0.0801 -3.3143 1.1721 41413TIP3 OH280812 9.662 7.036 4.879 -0.3742 -0.3501 -0.3425 41413TIP3 H180813 9.757 7.033 4.894 -0.4844 -0.1540 0.4482 41413TIP3 H280814 9.645 7.125 4.850 -0.4879 0.0364 0.8529 41414TIP3 OH280815 1.965 8.779 13.515 -0.4076 0.4186 -0.3430 41414TIP3 H180816 1.951 8.696 13.562 -0.2398 0.0361 -0.9514 41414TIP3 H280817 1.900 8.778 13.444 -0.3626 0.7793 -0.3915 41415TIP3 OH280818 2.638 7.853 3.468 0.2119 -0.0558 -0.1096 41415TIP3 H180819 2.673 7.844 3.557 -1.3424 -0.2648 0.5057 41415TIP3 H280820 2.617 7.946 3.460 0.1743 -0.0716 -0.1960 41416TIP3 OH280821 5.806 8.399 2.091 0.2334 -0.1172 0.1377 41416TIP3 H180822 5.804 8.469 2.156 -2.4744 -0.0142 0.0503 41416TIP3 H280823 5.884 8.348 2.112 1.4746 2.0757 1.0895 41417TIP3 OH280824 9.207 7.750 0.995 -0.0354 0.4763 -0.6836 41417TIP3 H180825 9.264 7.674 0.982 -0.8293 -0.1467 -0.5660 41417TIP3 H280826 9.123 7.713 1.021 -0.0842 1.4467 0.6509 41418TIP3 OH280827 6.478 7.374 3.638 0.4543 -0.1312 0.2511 41418TIP3 H180828 6.550 7.367 3.575 2.6218 -0.8846 2.6694 41418TIP3 H280829 6.504 7.445 3.697 -0.6474 -0.5924 1.3455 41419TIP3 OH280830 3.229 8.679 4.913 -0.9324 0.5627 0.4632 41419TIP3 H180831 3.142 8.668 4.951 -1.5565 -1.2246 -1.2806 41419TIP3 H280832 3.244 8.598 4.865 1.1752 1.3534 -0.3254 41420TIP3 OH280833 3.991 5.639 1.389 -0.0997 -0.8370 -0.3311 41420TIP3 H180834 3.924 5.680 1.443 0.0971 -2.5689 1.3343 41420TIP3 H280835 4.060 5.705 1.381 -0.9681 0.1191 -0.0950 41421TIP3 OH280836 6.076 10.147 3.700 -0.0910 -0.1276 -0.2555 41421TIP3 H180837 6.021 10.154 3.778 0.4763 0.6398 0.0851 41421TIP3 H280838 6.165 10.144 3.733 0.0947 -1.2922 -0.8135 41422TIP3 OH280839 11.089 6.973 0.231 0.1166 -0.4043 0.3906 41422TIP3 H180840 11.097 6.993 0.138 -0.9282 -2.0567 -0.1088 41422TIP3 H280841 11.032 7.042 0.265 1.0442 0.5913 -0.0405 41423TIP3 OH280842 8.980 6.269 1.888 0.1034 -0.3872 -0.7881 41423TIP3 H180843 8.907 6.261 1.827 -0.3172 1.5582 -0.5968 41423TIP3 H280844 9.049 6.313 1.838 1.4437 -2.7229 -1.1550 41424TIP3 OH280845 1.309 9.263 0.703 -0.2204 0.3129 -0.4753 41424TIP3 H180846 1.225 9.234 0.737 -0.2012 -0.1390 -0.8020 41424TIP3 H280847 1.289 9.341 0.651 -0.3892 0.3875 -0.2996 41425TIP3 OH280848 7.053 1.370 3.910 0.0363 -0.0459 -0.1204 41425TIP3 H180849 7.034 1.390 4.002 1.6076 -1.3365 0.5299 41425TIP3 H280850 6.989 1.303 3.886 0.1550 -0.3082 0.2936 41426TIP3 OH280851 9.974 5.282 9.065 0.0651 -0.1541 0.1907 41426TIP3 H180852 10.066 5.263 9.081 -0.5429 -1.5624 2.6364 41426TIP3 H280853 9.936 5.198 9.040 -0.6976 0.2509 -0.0566 41427TIP3 OH280854 3.135 3.433 3.386 -0.5243 -0.4953 0.5291 41427TIP3 H180855 3.062 3.388 3.343 0.4550 -1.3902 -0.2545 41427TIP3 H280856 3.156 3.506 3.328 -1.4786 0.4031 1.3007 41428TIP3 OH280857 11.314 3.505 0.611 0.0037 0.2005 0.1483 41428TIP3 H180858 11.316 3.422 0.658 1.3523 0.7562 1.1411 41428TIP3 H280859 11.334 3.482 0.520 -0.9972 -0.6902 0.1304 41429TIP3 OH280860 4.607 8.730 2.310 0.0678 -0.6863 -0.0239 41429TIP3 H180861 4.662 8.775 2.373 1.1571 1.1315 -2.1236 41429TIP3 H280862 4.519 8.731 2.349 0.3640 1.8956 0.7325 41430TIP3 OH280863 2.025 9.709 13.518 -0.1774 -0.0735 -0.7354 41430TIP3 H180864 1.937 9.711 13.555 0.1623 0.8261 0.0518 41430TIP3 H280865 2.066 9.632 13.558 0.5881 1.5400 1.8131 41431TIP3 OH280866 2.320 4.423 3.870 0.1000 0.1099 0.1472 41431TIP3 H180867 2.365 4.407 3.953 0.6091 -1.5455 -0.4156 41431TIP3 H280868 2.314 4.518 3.864 2.2086 0.3374 0.9324 41432TIP3 OH280869 0.727 6.507 3.779 0.1838 0.0889 0.2086 41432TIP3 H180870 0.723 6.431 3.837 -0.5164 -0.6805 -0.8211 41432TIP3 H280871 0.685 6.478 3.698 -0.8496 1.8159 0.0719 41433TIP3 OH280872 10.275 8.573 3.236 -0.3194 -0.5256 -0.5908 41433TIP3 H180873 10.316 8.622 3.308 -0.7808 0.3829 -0.9295 41433TIP3 H280874 10.303 8.483 3.249 -1.1246 -0.5503 1.2611 41434TIP3 OH280875 2.992 7.279 1.284 -0.0230 0.0558 -0.4800 41434TIP3 H180876 2.952 7.313 1.365 -1.2572 -0.3847 -0.8816 41434TIP3 H280877 3.005 7.186 1.301 -0.7588 -0.1396 -0.9699 41435TIP3 OH280878 4.137 10.752 0.467 0.1882 0.0129 0.7354 41435TIP3 H180879 4.224 10.713 0.478 1.0958 1.7643 0.1754 41435TIP3 H280880 4.119 10.792 0.552 -0.9391 -1.8845 1.4549 41436TIP3 OH280881 9.731 1.590 3.672 -0.5482 0.0183 -0.1410 41436TIP3 H180882 9.751 1.562 3.762 -0.2992 1.4825 0.2757 41436TIP3 H280883 9.652 1.643 3.679 -1.3290 -0.9690 -1.0065 41437TIP3 OH280884 8.876 4.346 12.340 -0.7308 -0.2565 0.1216 41437TIP3 H180885 8.795 4.296 12.347 -0.7032 -0.0806 2.2854 41437TIP3 H280886 8.907 4.354 12.430 0.6586 1.3942 -0.4556 41438TIP3 OH280887 0.914 0.458 12.521 -0.5693 -0.3635 0.1749 41438TIP3 H180888 0.899 0.447 12.615 -0.4126 0.4058 0.2960 41438TIP3 H280889 0.833 0.427 12.480 -1.2020 0.6392 0.6439 41439TIP3 OH280890 2.489 1.898 3.113 -0.0238 -0.2889 -0.0636 41439TIP3 H180891 2.464 1.988 3.093 -0.1690 -0.4073 -0.4397 41439TIP3 H280892 2.536 1.903 3.196 -1.1980 -0.0406 0.6062 41440TIP3 OH280893 11.053 10.382 0.165 0.1347 -0.5883 -0.2170 41440TIP3 H180894 11.005 10.464 0.175 1.6284 0.2045 0.7417 41440TIP3 H280895 10.999 10.318 0.212 -0.8830 -0.1115 -0.6996 41441TIP3 OH280896 5.172 2.255 3.771 -0.4580 -0.0117 -0.0135 41441TIP3 H180897 5.102 2.194 3.795 -2.0885 2.0357 0.7750 41441TIP3 H280898 5.233 2.251 3.845 -1.1500 0.1362 0.5808 41442TIP3 OH280899 6.104 7.174 13.411 0.1724 0.0958 -0.2167 41442TIP3 H180900 6.092 7.234 13.484 -0.0670 0.4666 -0.5620 41442TIP3 H280901 6.123 7.230 13.336 1.2821 -0.3284 -0.2680 41443TIP3 OH280902 3.809 4.928 4.271 -0.2297 1.3073 0.1689 41443TIP3 H180903 3.768 4.955 4.354 0.7041 0.5723 0.9042 41443TIP3 H280904 3.768 4.844 4.251 1.2202 0.2925 1.2028 41444TIP3 OH280905 4.570 3.668 1.325 -0.6470 -0.2773 0.2403 41444TIP3 H180906 4.615 3.740 1.280 -0.6187 -1.0759 -1.0426 41444TIP3 H280907 4.553 3.702 1.413 0.7316 0.7395 0.1428 41445TIP3 OH280908 5.623 6.206 1.232 0.4515 0.3204 -0.3811 41445TIP3 H180909 5.667 6.280 1.192 -0.6673 2.5189 2.1538 41445TIP3 H280910 5.617 6.228 1.325 -0.7771 -2.5442 0.3429 41446TIP3 OH280911 7.015 5.534 10.472 0.3373 -0.1369 -0.1196 41446TIP3 H180912 7.027 5.460 10.531 1.4672 0.5963 0.6132 41446TIP3 H280913 6.976 5.602 10.527 0.1600 0.1197 -0.5573 41447TIP3 OH280914 4.938 0.166 12.448 -0.1586 -0.3923 -0.6249 41447TIP3 H180915 4.978 0.188 12.364 1.2935 -1.4608 -0.2610 41447TIP3 H280916 5.012 0.138 12.502 -1.1481 -0.2632 0.8263 41448TIP3 OH280917 9.805 5.746 12.656 -0.1985 -0.0607 0.1325 41448TIP3 H180918 9.878 5.685 12.644 0.0387 0.1833 0.3615 41448TIP3 H280919 9.733 5.705 12.607 -0.1216 -0.6685 0.5135 41449TIP3 OH280920 5.285 1.782 3.232 0.1056 -0.2727 -0.2478 41449TIP3 H180921 5.269 1.708 3.291 -1.2991 1.5374 1.7578 41449TIP3 H280922 5.199 1.805 3.198 0.9799 -2.3309 -4.6172 41450TIP3 OH280923 1.219 10.364 2.152 0.4091 0.0379 0.2798 41450TIP3 H180924 1.303 10.403 2.178 -0.2477 2.1623 -0.5787 41450TIP3 H280925 1.236 10.270 2.152 2.0475 0.2358 2.6671 41451TIP3 OH280926 7.372 9.698 2.733 0.2237 -0.0874 0.1183 41451TIP3 H180927 7.344 9.632 2.796 0.0138 1.9590 2.3296 41451TIP3 H280928 7.298 9.758 2.726 0.6708 0.3470 -1.2705 41452TIP3 OH280929 8.730 10.306 4.658 0.1004 -0.0149 0.3275 41452TIP3 H180930 8.643 10.327 4.624 0.3701 -0.0198 -0.3696 41452TIP3 H280931 8.769 10.247 4.593 0.9526 0.6625 0.2039 41453TIP3 OH280932 3.702 0.502 3.198 0.2291 -0.7043 -0.1780 41453TIP3 H180933 3.769 0.534 3.258 -1.9279 0.4266 1.7587 41453TIP3 H280934 3.677 0.579 3.147 1.9977 -1.6379 -2.6432 41454TIP3 OH280935 8.338 0.645 3.999 0.4603 0.5750 0.1234 41454TIP3 H180936 8.245 0.670 3.997 -0.0410 -0.7185 2.5685 41454TIP3 H280937 8.385 0.724 3.973 -1.2593 2.2136 1.6557 41455TIP3 OH280938 10.320 7.746 3.711 -0.0095 0.4818 0.4366 41455TIP3 H180939 10.384 7.692 3.759 0.8230 -0.2065 -1.3285 41455TIP3 H280940 10.273 7.683 3.656 -2.1986 0.9960 1.6138 41456TIP3 OH280941 2.392 10.187 1.511 -0.2229 0.1208 0.3904 41456TIP3 H180942 2.314 10.202 1.458 0.8521 -0.8466 -1.5718 41456TIP3 H280943 2.452 10.257 1.486 0.4110 -0.5231 0.0903 41457TIP3 OH280944 6.867 9.108 1.897 -0.0477 -0.3478 0.2878 41457TIP3 H180945 6.961 9.093 1.891 0.0282 0.6369 -1.8344 41457TIP3 H280946 6.859 9.199 1.925 -0.4267 -0.7810 1.7066 41458TIP3 OH280947 6.083 7.252 0.924 0.0880 0.6208 0.1606 41458TIP3 H180948 6.170 7.268 0.889 -0.1520 0.2054 -0.6466 41458TIP3 H280949 6.028 7.321 0.886 -0.3122 -0.2273 -0.8643 41459TIP3 OH280950 4.904 8.021 9.703 -0.0458 -0.2965 0.6655 41459TIP3 H180951 4.822 7.977 9.683 0.1117 0.0483 -0.8232 41459TIP3 H280952 4.878 8.104 9.743 -0.3771 -0.7129 1.3448 41460TIP3 OH280953 8.315 0.325 1.895 -0.0422 -0.3457 -0.8596 41460TIP3 H180954 8.267 0.398 1.855 -0.2924 1.5523 2.5369 41460TIP3 H280955 8.249 0.280 1.949 1.1420 0.1001 1.0460 41461TIP3 OH280956 5.544 6.725 4.470 -0.1829 0.0447 -0.0063 41461TIP3 H180957 5.475 6.790 4.458 -0.5727 -0.4411 -0.3788 41461TIP3 H280958 5.499 6.647 4.504 0.1857 -0.2609 -0.2159 41462TIP3 OH280959 5.455 9.448 3.601 0.1217 -0.9324 -0.2336 41462TIP3 H180960 5.446 9.415 3.690 0.6241 -1.5664 -0.4085 41462TIP3 H280961 5.370 9.431 3.560 -1.2501 2.2065 0.9973 41463TIP3 OH280962 3.431 9.345 2.844 0.1945 0.6933 -0.0591 41463TIP3 H180963 3.524 9.363 2.831 -0.1144 1.3020 -1.7898 41463TIP3 H280964 3.402 9.313 2.758 -1.0899 0.0776 0.5920 41464TIP3 OH280965 10.831 9.714 1.167 -0.1605 -0.6903 -0.4619 41464TIP3 H180966 10.884 9.689 1.242 0.9967 1.6450 -0.4295 41464TIP3 H280967 10.789 9.796 1.192 -2.1954 -1.4178 -1.2708 41465TIP3 OH280968 4.912 11.519 2.305 0.0159 0.1202 -0.9777 41465TIP3 H180969 4.826 11.558 2.290 -0.1453 -0.6465 -2.1702 41465TIP3 H280970 4.941 11.491 2.218 1.7330 0.8805 -0.6938 41466TIP3 OH280971 6.374 1.479 12.798 0.4878 -0.3649 -0.4072 41466TIP3 H180972 6.452 1.430 12.773 0.0323 -0.9195 -0.7507 41466TIP3 H280973 6.317 1.415 12.839 0.5911 0.2264 0.7142 41467TIP3 OH280974 8.360 11.566 3.406 0.2666 0.5468 0.0547 41467TIP3 H180975 8.425 11.532 3.468 -0.6199 -0.0282 0.7023 41467TIP3 H280976 8.277 11.529 3.436 -0.1684 0.0957 -1.6080 41468TIP3 OH280977 1.573 6.411 10.507 0.3264 -0.3275 -0.2556 41468TIP3 H180978 1.629 6.471 10.555 1.6696 -2.1290 0.5391 41468TIP3 H280979 1.525 6.363 10.575 -0.6748 -0.2374 -0.8686 41469TIP3 OH280980 5.276 3.609 1.427 0.4336 -0.6762 -0.3681 41469TIP3 H180981 5.188 3.599 1.390 0.8866 1.1860 -2.1592 41469TIP3 H280982 5.263 3.660 1.507 -0.1302 -0.4826 -0.5810 41470TIP3 OH280983 7.449 0.611 2.506 -0.2304 -0.4637 -0.1172 41470TIP3 H180984 7.514 0.601 2.575 -1.4933 -1.5937 0.9613 41470TIP3 H280985 7.381 0.668 2.544 0.0678 0.6734 -1.2114 41471TIP3 OH280986 8.192 6.121 4.642 0.3530 0.5146 -0.1319 41471TIP3 H180987 8.135 6.045 4.640 0.9338 0.0777 -0.1986 41471TIP3 H280988 8.262 6.097 4.703 0.6841 0.8867 -0.3629 41472TIP3 OH280989 2.586 2.056 10.550 0.3323 0.4934 0.1559 41472TIP3 H180990 2.503 2.067 10.596 -0.8529 -0.3726 -1.6899 41472TIP3 H280991 2.648 2.108 10.601 -0.8433 -0.5107 2.7929 41473TIP3 OH280992 5.188 8.161 3.492 -0.1286 0.4200 -0.1487 41473TIP3 H180993 5.229 8.163 3.406 0.7956 -0.6386 0.2486 41473TIP3 H280994 5.102 8.200 3.479 -0.5494 -0.9729 -1.8579 41474TIP3 OH280995 7.376 7.871 10.056 0.2848 -0.2862 0.1811 41474TIP3 H180996 7.339 7.947 10.101 -0.1033 -1.2691 1.6010 41474TIP3 H280997 7.471 7.884 10.062 0.2275 -0.1202 0.7927 41475TIP3 OH280998 5.136 10.214 2.190 -0.0378 -0.2288 0.0814 41475TIP3 H180999 5.168 10.232 2.102 0.0183 0.3376 0.2133 41475TIP3 H281000 5.210 10.172 2.234 -0.1026 -0.6093 -0.1706 41476TIP3 OH281001 3.450 5.311 4.774 -0.6564 0.4482 0.1733 41476TIP3 H181002 3.435 5.359 4.693 0.2636 1.7820 0.7572 41476TIP3 H281003 3.425 5.372 4.843 -1.3120 -0.6215 0.9113 41477TIP3 OH281004 5.820 9.211 1.704 0.1257 -0.0849 1.0985 41477TIP3 H181005 5.824 9.116 1.691 -1.3314 0.0764 -1.0088 41477TIP3 H281006 5.783 9.221 1.792 -2.0664 -1.5474 0.4317 41478TIP3 OH281007 3.458 5.890 2.427 -0.0230 -0.3489 -0.1031 41478TIP3 H181008 3.469 5.957 2.359 1.5699 -2.9062 -2.5680 41478TIP3 H281009 3.374 5.850 2.409 0.6982 -1.4840 -1.0887 41479TIP3 OH281010 7.459 2.961 3.727 0.2964 0.1544 -0.1004 41479TIP3 H181011 7.414 2.881 3.753 -0.8190 1.0591 0.8567 41479TIP3 H281012 7.491 2.998 3.808 0.7880 0.6952 -0.5328 41480TIP3 OH281013 1.845 10.508 2.217 -0.3211 -0.1010 -0.0575 41480TIP3 H181014 1.880 10.491 2.305 -1.8631 -1.4415 0.3411 41480TIP3 H281015 1.768 10.452 2.211 -0.2521 -0.0160 -2.2824 41481TIP3 OH281016 8.531 8.408 11.838 0.3454 -0.0088 -0.5399 41481TIP3 H181017 8.617 8.443 11.862 0.5031 0.0139 -1.1157 41481TIP3 H281018 8.551 8.336 11.778 -0.0827 1.4378 -2.5330 41482TIP3 OH281019 8.730 3.952 2.407 0.0641 -0.5330 -0.6053 41482TIP3 H181020 8.717 3.991 2.321 -2.1586 -0.4360 -0.2781 41482TIP3 H281021 8.727 3.858 2.392 -0.6912 -0.5134 -0.5962 41483TIP3 OH281022 1.741 5.043 13.515 -0.0391 0.6185 0.0867 41483TIP3 H181023 1.792 5.120 13.495 1.1857 -0.4533 -1.1045 41483TIP3 H281024 1.686 5.029 13.437 -0.2543 0.2912 0.2918 41484TIP3 OH281025 3.934 6.330 4.951 -0.2168 -0.6440 0.4342 41484TIP3 H181026 3.941 6.319 5.046 -2.0566 0.6548 0.7682 41484TIP3 H281027 4.000 6.396 4.929 -0.7725 0.1175 1.0419 41485TIP3 OH281028 7.709 3.388 11.798 0.2903 0.5253 0.2190 41485TIP3 H181029 7.707 3.453 11.868 1.8657 -0.1984 1.0062 41485TIP3 H281030 7.795 3.347 11.807 0.8268 0.8588 -2.5919 41486TIP3 OH281031 6.916 9.061 12.211 0.0495 -0.2121 -0.5596 41486TIP3 H181032 6.979 9.130 12.233 -2.1481 1.7223 0.1242 41486TIP3 H281033 6.926 8.996 12.281 1.8548 -0.4454 -0.9735 41487TIP3 OH281034 11.239 8.792 3.701 -0.6705 0.6252 -0.3743 41487TIP3 H181035 11.240 8.718 3.762 1.3757 0.8600 -0.0373 41487TIP3 H281036 11.192 8.760 3.624 -1.3795 -0.4036 0.4592 41488TIP3 OH281037 3.230 11.606 4.601 0.3442 0.0808 -0.5513 41488TIP3 H181038 3.204 11.555 4.524 -1.2951 -0.3011 0.2161 41488TIP3 H281039 3.325 11.597 4.604 0.1139 -3.9205 0.1313 41489TIP3 OH281040 4.598 0.267 11.278 0.3322 -0.0865 -0.6492 41489TIP3 H181041 4.674 0.209 11.273 -0.2346 -0.7437 -2.1253 41489TIP3 H281042 4.531 0.224 11.226 -0.9947 0.6090 0.4145 41490TIP3 OH281043 8.775 2.913 3.650 0.1127 -0.4708 0.0348 41490TIP3 H181044 8.759 2.924 3.744 0.7675 1.9204 -0.0849 41490TIP3 H281045 8.870 2.911 3.641 0.0586 -0.3952 -0.6281 41491TIP3 OH281046 7.275 9.657 2.164 -0.0520 -0.2716 0.1458 41491TIP3 H181047 7.226 9.700 2.234 -0.9421 -1.0899 0.0433 41491TIP3 H281048 7.271 9.564 2.186 0.3578 -0.4661 -0.5640 41492TIP3 OH281049 7.849 9.148 2.851 0.4775 -0.0297 -0.2530 41492TIP3 H181050 7.803 9.159 2.934 1.9869 -0.4101 0.6604 41492TIP3 H281051 7.831 9.058 2.825 1.4549 -0.4798 0.5878 41493TIP3 OH281052 9.089 9.440 13.032 0.1289 0.5505 0.1189 41493TIP3 H181053 9.123 9.388 13.105 -1.6174 0.3278 0.8232 41493TIP3 H281054 9.116 9.530 13.051 -0.5157 0.5371 1.1998 41494TIP3 OH281055 7.802 9.952 1.808 -1.0175 -0.2618 0.0579 41494TIP3 H181056 7.844 9.870 1.781 0.8719 0.4445 0.6968 41494TIP3 H281057 7.768 9.989 1.726 0.1677 -0.5697 -0.6017 41495TIP3 OH281058 5.091 6.471 4.100 -0.0825 0.0197 -0.1847 41495TIP3 H181059 5.058 6.477 4.010 0.4002 0.7658 -0.3157 41495TIP3 H281060 5.152 6.544 4.108 1.1305 -1.0073 0.2345 41496TIP3 OH281061 2.731 3.834 2.070 -0.4639 0.5169 -0.2529 41496TIP3 H181062 2.820 3.797 2.074 -0.7174 -0.1673 -0.7717 41496TIP3 H281063 2.744 3.921 2.032 -0.0023 0.4511 -0.2615 41497TIP3 OH281064 4.417 3.782 4.165 -0.4161 0.4314 0.1855 41497TIP3 H181065 4.491 3.764 4.108 -0.1777 1.4701 0.1393 41497TIP3 H281066 4.442 3.746 4.250 0.4409 1.3602 0.3390 41498TIP3 OH281067 9.344 8.457 2.842 0.3962 -0.4641 0.1380 41498TIP3 H181068 9.389 8.529 2.887 0.0766 0.0338 -0.3141 41498TIP3 H281069 9.264 8.497 2.808 -0.1549 -1.2300 0.5295 41499TIP3 OH281070 9.792 9.934 4.800 -0.4296 -0.1703 -0.9131 41499TIP3 H181071 9.764 9.902 4.715 -1.1087 -2.0590 -0.0396 41499TIP3 H281072 9.822 9.855 4.846 -1.6587 0.5120 1.1781 41500TIP3 OH281073 11.530 8.616 3.434 0.1527 -0.1721 -0.5566 41500TIP3 H181074 11.492 8.687 3.383 -0.2646 -0.6406 -0.9021 41500TIP3 H281075 11.583 8.567 3.371 -0.4202 -0.7943 -0.5655 41501TIP3 OH281076 3.930 7.137 2.777 -0.1609 0.8759 -0.1928 41501TIP3 H181077 3.842 7.101 2.765 0.5126 -0.8840 -0.1740 41501TIP3 H281078 3.957 7.108 2.864 0.6457 0.9023 -0.4199 41502TIP3 OH281079 7.908 4.813 1.407 -0.0551 0.2342 0.7423 41502TIP3 H181080 7.892 4.813 1.501 1.4934 0.4404 1.0237 41502TIP3 H281081 8.003 4.820 1.398 -0.1416 -0.1580 -0.8341 41503TIP3 OH281082 9.392 10.413 11.790 -0.4820 -0.6047 0.0675 41503TIP3 H181083 9.436 10.496 11.809 0.0819 -0.8866 -0.0082 41503TIP3 H281084 9.438 10.378 11.714 -0.5436 -1.1140 0.2615 41504TIP3 OH281085 7.018 5.565 2.188 0.3354 -0.1469 -0.3078 41504TIP3 H181086 7.047 5.616 2.264 -0.0878 -1.6601 0.9308 41504TIP3 H281087 7.055 5.611 2.112 -0.0251 1.9700 0.7201 41505TIP3 OH281088 3.126 9.295 2.897 0.2732 0.2663 0.4856 41505TIP3 H181089 3.218 9.278 2.876 -0.1570 0.0857 -1.4070 41505TIP3 H281090 3.109 9.382 2.860 -0.0188 0.8449 1.9040 41506TIP3 OH281091 6.830 0.927 3.912 0.1717 -0.2369 0.1000 41506TIP3 H181092 6.854 0.839 3.943 1.5233 -0.0425 -0.3341 41506TIP3 H281093 6.862 0.986 3.981 -2.4622 -0.1462 1.3590 41507TIP3 OH281094 0.455 10.010 0.090 0.1702 0.0496 0.5727 41507TIP3 H181095 0.366 9.978 0.104 -0.0764 -0.3099 -1.4655 41507TIP3 H281096 0.509 9.930 0.087 0.0710 -0.0021 -1.0962 41508TIP3 OH281097 3.170 8.754 12.367 0.4867 0.2944 -0.0681 41508TIP3 H181098 3.109 8.691 12.330 -0.2454 1.2709 -0.5619 41508TIP3 H281099 3.158 8.833 12.314 1.1309 0.9665 0.7644 41509TIP3 OH281100 2.701 4.881 4.677 -0.4708 -0.1379 -0.2254 41509TIP3 H181101 2.745 4.802 4.646 0.0280 -0.3449 0.9498 41509TIP3 H281102 2.710 4.877 4.772 -0.7029 1.1850 -0.1315 41510TIP3 OH281103 1.614 9.407 1.572 -0.2719 0.1087 0.5556 41510TIP3 H181104 1.615 9.354 1.492 1.7432 2.1645 -0.9215 41510TIP3 H281105 1.652 9.350 1.639 0.7308 -0.7344 -0.6793 41511TIP3 OH281106 6.875 0.694 4.038 -0.0888 0.4091 0.0465 41511TIP3 H181107 6.958 0.727 4.074 -0.1885 -0.3379 0.9924 41511TIP3 H281108 6.832 0.651 4.112 -0.8827 -0.0671 -0.6778 41512TIP3 OH281109 8.165 2.842 12.788 -0.4043 0.4225 -0.6415 41512TIP3 H181110 8.251 2.836 12.829 -0.5642 -1.2802 -0.4876 41512TIP3 H281111 8.183 2.873 12.699 0.1441 2.0119 -0.0119 41513TIP3 OH281112 11.432 4.780 13.362 0.0523 0.0365 -0.5594 41513TIP3 H181113 11.515 4.791 13.408 0.9401 0.8244 -2.2822 41513TIP3 H281114 11.366 4.805 13.427 1.0776 -1.1652 1.0284 41514TIP3 OH281115 6.825 10.547 2.093 -0.0228 -0.1943 -0.2565 41514TIP3 H181116 6.729 10.550 2.094 -0.0284 1.6117 1.5800 41514TIP3 H281117 6.849 10.577 2.006 -1.1305 0.1501 -0.4597 41515TIP3 OH281118 2.535 6.259 3.332 0.2093 -0.1172 0.6056 41515TIP3 H181119 2.460 6.224 3.380 0.8722 2.7505 4.2151 41515TIP3 H281120 2.499 6.333 3.283 0.0997 -1.1112 -0.8753 41516TIP3 OH281121 4.183 10.176 9.852 0.7247 -0.4288 0.6808 41516TIP3 H181122 4.214 10.267 9.850 0.5219 -0.3730 -0.2266 41516TIP3 H281123 4.167 10.154 9.760 -1.0213 -0.7642 1.0183 41517TIP3 OH281124 0.701 2.499 2.478 0.6938 0.2118 -0.3706 41517TIP3 H181125 0.682 2.591 2.460 0.5486 0.4313 0.8412 41517TIP3 H281126 0.796 2.497 2.492 0.8985 -0.0588 -1.6285 41518TIP3 OH281127 3.616 6.649 0.876 0.1356 0.4175 -0.3521 41518TIP3 H181128 3.560 6.720 0.905 0.5818 1.6945 -2.3705 41518TIP3 H281129 3.556 6.586 0.836 -0.2442 -0.3084 1.2992 41519TIP3 OH281130 6.694 8.776 4.743 0.1398 -0.2945 0.3450 41519TIP3 H181131 6.604 8.796 4.768 -0.4689 -1.9745 -0.3524 41519TIP3 H281132 6.714 8.693 4.787 0.2404 -1.5279 -1.8444 41520TIP3 OH281133 0.863 7.986 2.633 -0.2982 -0.3897 0.1369 41520TIP3 H181134 0.919 8.006 2.559 -0.1574 1.5321 0.7079 41520TIP3 H281135 0.918 8.001 2.710 -1.1908 0.2675 0.6705 41521TIP3 OH281136 5.304 9.137 13.116 0.0435 -0.5191 -0.4090 41521TIP3 H181137 5.243 9.074 13.077 1.9942 -1.5954 -1.9233 41521TIP3 H281138 5.349 9.176 13.041 3.5520 -2.2430 0.5718 41522TIP3 OH281139 4.284 0.736 13.148 -0.3185 0.2136 -0.2499 41522TIP3 H181140 4.273 0.699 13.235 0.6234 -1.1318 -0.6609 41522TIP3 H281141 4.345 0.809 13.160 1.9348 -1.5625 -0.0672 41523TIP3 OH281142 0.801 1.967 2.673 0.1605 0.6541 0.6865 41523TIP3 H181143 0.836 1.965 2.763 -0.6172 -1.5083 1.0065 41523TIP3 H281144 0.710 1.939 2.683 0.2188 -0.1378 -0.8470 41524TIP3 OH281145 6.941 4.727 10.876 -0.2095 -0.1026 0.2555 41524TIP3 H181146 6.865 4.691 10.829 -0.0794 1.1843 -0.9892 41524TIP3 H281147 6.904 4.758 10.959 -1.1240 0.7129 -0.4255 41525TIP3 OH281148 8.697 4.760 0.619 0.0284 0.5719 -0.2923 41525TIP3 H181149 8.630 4.717 0.672 -0.0523 -0.1439 -0.9580 41525TIP3 H281150 8.775 4.761 0.674 -0.6293 1.8377 0.6755 41526TIP3 OH281151 8.790 9.206 10.839 -0.6428 -0.0632 0.0515 41526TIP3 H181152 8.716 9.223 10.782 -0.7346 -0.8347 -0.0684 41526TIP3 H281153 8.828 9.293 10.856 -0.3765 0.1343 -1.4878 41527TIP3 OH281154 0.250 8.005 2.707 0.2856 0.1387 0.0828 41527TIP3 H181155 0.225 7.971 2.621 -0.3350 1.7161 -0.3924 41527TIP3 H281156 0.320 7.946 2.736 -1.8928 -2.6070 0.1356 41528TIP3 OH281157 7.698 11.599 2.347 0.0479 -0.1390 0.4807 41528TIP3 H181158 7.738 11.516 2.375 -1.0173 -0.0117 2.5336 41528TIP3 H281159 7.606 11.590 2.369 -0.2382 1.3062 -0.0355 41529TIP3 OH281160 6.434 3.180 0.803 -0.2002 0.7479 -0.1280 41529TIP3 H181161 6.431 3.275 0.788 0.1342 0.9781 1.1290 41529TIP3 H281162 6.468 3.171 0.892 -0.7726 -0.5423 -0.0187 41530TIP3 OH281163 4.456 1.357 11.319 0.1287 -0.0444 -0.3020 41530TIP3 H181164 4.386 1.299 11.289 0.0589 0.3805 -1.0012 41530TIP3 H281165 4.418 1.444 11.316 0.5785 0.1544 -0.3505 41531TIP3 OH281166 9.677 5.250 2.751 0.3876 0.1110 0.4337 41531TIP3 H181167 9.712 5.252 2.840 -2.2372 -0.0218 1.5414 41531TIP3 H281168 9.749 5.283 2.697 2.9508 -2.0827 2.2231 41532TIP3 OH281169 2.481 6.524 3.460 0.2304 0.0336 -0.0076 41532TIP3 H181170 2.477 6.524 3.555 -0.4015 2.6974 0.0409 41532TIP3 H281171 2.391 6.509 3.432 0.2927 -0.0335 -0.1760 41533TIP3 OH281172 5.591 8.924 3.069 -0.4618 0.0668 0.3884 41533TIP3 H181173 5.541 8.969 3.000 0.8027 -0.5951 -1.0260 41533TIP3 H281174 5.625 8.994 3.124 -0.3788 0.7054 -0.4531 41534TIP3 OH281175 10.369 6.402 1.230 -0.1003 0.0967 0.4527 41534TIP3 H181176 10.318 6.322 1.243 0.0601 0.1281 1.3332 41534TIP3 H281177 10.456 6.371 1.203 -0.5530 0.0419 -0.9981 41535TIP3 OH281178 9.368 4.103 2.380 -0.3330 -0.2385 0.3373 41535TIP3 H181179 9.354 4.110 2.475 -1.6138 0.2714 0.1375 41535TIP3 H281180 9.461 4.122 2.368 -0.8233 3.7125 1.2000 41536TIP3 OH281181 9.409 7.120 4.004 0.1872 -0.0578 0.5212 41536TIP3 H181182 9.481 7.071 3.964 -1.5472 -0.1228 -2.9238 41536TIP3 H281183 9.360 7.054 4.054 -0.9206 -1.5805 -2.3334 41537TIP3 OH281184 1.619 9.404 0.011 0.0404 -0.3375 0.6547 41537TIP3 H181185 1.704 9.417 0.054 0.9080 0.5722 -1.2433 41537TIP3 H281186 1.603 9.485 -0.037 -1.9024 -0.5125 0.9264 41538TIP3 OH281187 10.933 3.313 2.159 -0.2725 -0.3812 -0.6018 41538TIP3 H181188 11.029 3.316 2.163 -0.2078 -1.9017 -0.2847 41538TIP3 H281189 10.904 3.381 2.220 0.6262 -1.0527 0.6135 41539TIP3 OH281190 10.147 10.993 3.767 -0.8769 -0.1831 -0.1201 41539TIP3 H181191 10.096 11.072 3.784 -2.4995 -0.4233 -3.1469 41539TIP3 H281192 10.233 11.011 3.804 -1.2531 2.9553 -0.5401 41540TIP3 OH281193 9.531 9.283 13.395 -0.5612 -0.1374 0.0707 41540TIP3 H181194 9.531 9.231 13.315 -2.2391 1.3030 -0.9359 41540TIP3 H281195 9.624 9.294 13.416 -0.0208 0.1952 -2.2096 41541TIP3 OH281196 5.565 10.326 2.546 0.1076 0.3701 -0.0843 41541TIP3 H181197 5.653 10.309 2.578 0.5779 1.3489 -0.8041 41541TIP3 H281198 5.515 10.351 2.625 0.1659 -1.2170 0.4958 41542TIP3 OH281199 11.073 2.489 0.295 0.0296 0.3613 0.1576 41542TIP3 H181200 10.978 2.503 0.296 -0.1509 -0.8107 -0.0272 41542TIP3 H281201 11.086 2.404 0.336 0.8685 -0.1842 -1.1641 41543TIP3 OH281202 6.730 7.672 11.797 0.1887 -0.1116 0.6095 41543TIP3 H181203 6.727 7.686 11.702 -0.6496 1.5091 0.8326 41543TIP3 H281204 6.638 7.668 11.823 0.4007 -1.6979 1.2370 41544TIP3 OH281205 3.253 0.753 0.109 0.0382 -0.7030 0.5904 41544TIP3 H181206 3.344 0.724 0.104 0.3587 0.4323 -1.5784 41544TIP3 H281207 3.256 0.828 0.169 0.8066 0.0888 -0.3894 41545TIP3 OH281208 6.219 8.635 4.821 -0.3871 0.4094 -0.5438 41545TIP3 H181209 6.149 8.700 4.825 -1.9828 -1.2679 1.0197 41545TIP3 H281210 6.179 8.558 4.780 0.7209 -0.3966 -0.1956 41546TIP3 OH281211 9.917 9.829 3.333 0.0963 -0.2445 -0.4440 41546TIP3 H181212 9.952 9.917 3.344 -2.7961 0.8688 0.5866 41546TIP3 H281213 9.987 9.772 3.365 2.1602 1.5779 -1.4128 41547TIP3 OH281214 0.628 5.197 4.659 -0.1850 0.6384 -0.4512 41547TIP3 H181215 0.631 5.155 4.745 0.1528 -2.6380 -1.8792 41547TIP3 H281216 0.681 5.276 4.668 3.7884 -1.9267 1.3042 41548TIP3 OH281217 1.197 0.430 0.367 -0.2054 -0.0994 0.0230 41548TIP3 H181218 1.143 0.496 0.411 1.7588 1.4287 0.3039 41548TIP3 H281219 1.160 0.422 0.279 -1.5373 0.0664 0.5565 41549TIP3 OH281220 4.562 9.358 11.504 1.0922 0.4707 0.4022 41549TIP3 H181221 4.635 9.335 11.446 2.6376 0.5250 2.2363 41549TIP3 H281222 4.523 9.436 11.464 0.1917 -1.1680 -2.1305 41550TIP3 OH281223 0.490 6.225 12.368 -0.2873 0.3952 -0.9239 41550TIP3 H181224 0.505 6.319 12.353 -0.4947 0.5830 -0.0103 41550TIP3 H281225 0.569 6.195 12.413 -0.7983 0.4590 0.0603 41551TIP3 OH281226 10.407 7.761 2.934 -0.0301 0.0221 -0.4088 41551TIP3 H181227 10.395 7.693 2.868 0.6425 1.3607 -1.9781 41551TIP3 H281228 10.319 7.792 2.953 -0.2274 -0.3448 -0.7012 41552TIP3 OH281229 9.506 3.881 3.500 -0.4439 -0.2529 -0.1290 41552TIP3 H181230 9.433 3.820 3.490 -0.8823 0.2837 -0.2573 41552TIP3 H281231 9.485 3.953 3.440 -0.6818 0.7180 1.0845 41553TIP3 OH281232 3.114 4.778 1.084 0.1001 -0.3127 0.2199 41553TIP3 H181233 3.156 4.739 1.160 1.6315 -0.4315 -0.6506 41553TIP3 H281234 3.132 4.717 1.012 0.9969 1.0809 -0.7879 41554TIP3 OH281235 2.050 7.580 3.815 -0.3579 0.0620 0.2542 41554TIP3 H181236 2.058 7.554 3.723 2.0078 1.2906 0.0423 41554TIP3 H281237 2.062 7.675 3.815 1.5678 -0.0999 1.9546 41555TIP3 OH281238 7.961 6.890 2.764 -0.2558 -0.0579 -0.2675 41555TIP3 H181239 7.903 6.815 2.749 -0.5142 0.3503 -1.3390 41555TIP3 H281240 7.909 6.966 2.739 0.4202 0.3937 -0.3165 41556TIP3 OH281241 3.147 9.461 3.493 -0.6999 0.1341 0.1014 41556TIP3 H181242 3.143 9.535 3.433 0.1756 1.4145 1.5280 41556TIP3 H281243 3.241 9.443 3.503 -0.8581 -0.4582 0.6023 41557TIP3 OH281244 6.056 6.671 2.856 0.2789 0.5775 -0.2671 41557TIP3 H181245 6.081 6.615 2.930 -1.1599 -3.1421 -2.3334 41557TIP3 H281246 5.984 6.725 2.890 0.2506 -0.3729 1.2726 41558TIP3 OH281247 6.260 9.984 1.514 0.1959 -0.2527 -0.2086 41558TIP3 H181248 6.261 9.969 1.419 0.3064 -0.7518 -0.1315 41558TIP3 H281249 6.171 9.961 1.541 0.3348 -0.6804 -0.1054 41559TIP3 OH281250 9.272 9.613 13.087 -0.1373 0.1308 -1.0003 41559TIP3 H181251 9.247 9.678 13.154 0.3661 0.7299 -1.3865 41559TIP3 H281252 9.319 9.664 13.021 3.3572 -1.1387 0.3217 41560TIP3 OH281253 11.250 2.585 11.617 0.2247 0.3889 -0.2317 41560TIP3 H181254 11.207 2.534 11.547 -0.5044 2.9743 -1.8059 41560TIP3 H281255 11.193 2.573 11.693 -1.2618 0.7004 -1.2441 41561TIP3 OH281256 2.868 0.609 2.448 0.3915 0.6263 0.3891 41561TIP3 H181257 2.922 0.619 2.527 0.4008 0.5988 0.3861 41561TIP3 H281258 2.783 0.580 2.481 0.1626 1.3472 0.4590 41562TIP3 OH281259 3.586 4.655 13.181 0.0328 0.2261 0.3107 41562TIP3 H181260 3.660 4.699 13.222 -0.0219 1.6488 -1.0283 41562TIP3 H281261 3.625 4.584 13.131 0.2781 -0.2845 1.2082 41563TIP3 OH281262 2.305 10.259 2.119 0.1401 -0.5047 -0.4793 41563TIP3 H181263 2.266 10.240 2.033 0.7571 -0.1117 -0.8545 41563TIP3 H281264 2.376 10.195 2.127 -0.7334 -1.4177 0.3341 41564TIP3 OH281265 5.086 1.785 3.620 -0.1899 -0.8756 0.1795 41564TIP3 H181266 5.163 1.826 3.658 0.5643 -2.5347 0.5067 41564TIP3 H281267 5.045 1.738 3.693 0.0723 -2.3121 -0.5615 41565TIP3 OH281268 9.844 10.422 4.326 -0.0151 -0.0271 0.1086 41565TIP3 H181269 9.931 10.453 4.349 0.8599 -2.0992 -0.1433 41565TIP3 H281270 9.854 10.386 4.238 -0.8283 -1.2875 0.4968 41566TIP3 OH281271 8.759 11.013 2.327 -0.5790 -0.1006 -0.3426 41566TIP3 H181272 8.727 10.995 2.416 -1.9550 -1.0642 -0.9961 41566TIP3 H281273 8.852 10.991 2.330 -1.3851 -4.3094 -0.1431 41567TIP3 OH281274 10.326 2.030 0.274 -0.2854 0.0292 0.1721 41567TIP3 H181275 10.346 2.089 0.202 1.0432 -0.8507 -0.2267 41567TIP3 H281276 10.256 1.974 0.240 1.0055 -1.0420 -0.8744 41568TIP3 OH281277 11.459 8.930 4.085 -0.0010 -0.0097 -0.7613 41568TIP3 H181278 11.483 8.841 4.059 1.3546 -0.3715 1.5069 41568TIP3 H281279 11.371 8.921 4.122 0.4147 -0.5797 0.1346 41569TIP3 OH281280 4.052 10.045 12.529 -0.5698 0.4268 0.0025 41569TIP3 H181281 4.072 10.041 12.622 1.3395 0.5480 -0.3747 41569TIP3 H281282 4.090 9.966 12.492 -0.8079 0.6639 -0.7704 41570TIP3 OH281283 4.804 10.954 0.835 0.4665 -0.2034 0.0312 41570TIP3 H181284 4.803 10.884 0.770 0.1815 -0.3776 0.2232 41570TIP3 H281285 4.720 10.947 0.880 -0.3125 1.3422 -1.0929 41571TIP3 OH281286 2.907 9.613 5.133 0.1284 -0.7755 -0.3998 41571TIP3 H181287 2.998 9.640 5.124 -0.4320 0.8238 -2.0099 41571TIP3 H281288 2.892 9.607 5.227 1.0505 2.2068 0.0302 41572TIP3 OH281289 4.686 6.018 1.376 0.2190 0.0864 0.0297 41572TIP3 H181290 4.691 6.094 1.435 -1.3767 0.2719 -0.0500 41572TIP3 H281291 4.742 5.952 1.418 -0.0976 0.5642 1.2469 41573TIP3 OH281292 5.687 7.751 10.477 -0.5490 -0.4185 -0.2652 41573TIP3 H181293 5.598 7.734 10.446 -2.1003 3.4268 1.4433 41573TIP3 H281294 5.695 7.698 10.556 -0.8216 -1.6978 -1.0619 41574TIP3 OH281295 8.070 0.948 4.225 -1.0601 0.1180 0.5975 41574TIP3 H181296 8.009 0.885 4.262 -2.4739 0.7168 -0.6081 41574TIP3 H281297 8.030 0.974 4.142 1.1014 0.1466 -0.4954 41575TIP3 OH281298 9.571 9.037 10.441 -0.0108 -0.9010 0.0043 41575TIP3 H181299 9.603 8.948 10.424 0.0491 -0.3255 -3.8507 41575TIP3 H281300 9.525 9.061 10.361 -1.4947 1.9801 1.5774 41576TIP3 OH281301 7.392 11.417 0.114 -0.3325 -0.2731 -0.0804 41576TIP3 H181302 7.461 11.433 0.049 0.2199 0.6078 0.6871 41576TIP3 H281303 7.378 11.323 0.111 0.6494 -0.4215 -0.5324 41577TIP3 OH281304 7.322 6.801 2.193 0.0074 -0.0371 0.2714 41577TIP3 H181305 7.341 6.718 2.236 0.1127 -0.6153 -0.8853 41577TIP3 H281306 7.392 6.812 2.129 1.0597 1.8326 1.6090 41578TIP3 OH281307 9.763 5.475 0.327 -0.5016 -0.2864 0.1693 41578TIP3 H181308 9.774 5.491 0.420 1.5581 2.5657 -0.4111 41578TIP3 H281309 9.851 5.456 0.295 -0.4458 2.3210 -1.6312 41579TIP3 OH281310 8.382 5.307 4.309 0.0373 -0.6503 -0.2389 41579TIP3 H181311 8.415 5.396 4.327 -1.1006 -0.2988 0.2065 41579TIP3 H281312 8.389 5.262 4.393 0.7929 -1.0479 -0.5117 41580TIP3 OH281313 0.596 6.889 4.022 0.0247 -0.4636 0.2524 41580TIP3 H181314 0.631 6.955 3.963 1.1594 -1.1243 0.1714 41580TIP3 H281315 0.572 6.816 3.965 -0.4896 -0.4362 0.4273 41581TIP3 OH281316 6.110 7.767 4.450 -0.0011 0.2748 -0.2843 41581TIP3 H181317 6.057 7.775 4.371 0.5399 -0.6758 -0.7596 41581TIP3 H281318 6.134 7.857 4.472 -0.0585 0.5431 -1.2787 41582TIP3 OH281319 7.800 6.481 2.060 -0.1906 0.2587 0.3152 41582TIP3 H181320 7.843 6.521 2.136 -0.5846 3.0107 -0.7684 41582TIP3 H281321 7.776 6.393 2.089 3.5342 -0.4028 1.8865 41583TIP3 OH281322 2.426 1.949 3.626 0.6922 0.4692 0.6098 41583TIP3 H181323 2.338 1.979 3.650 -0.1310 -1.0320 -0.3334 41583TIP3 H281324 2.469 1.932 3.709 -1.3414 -2.5691 1.2162 41584TIP3 OH281325 8.877 0.654 0.953 -0.3057 0.1463 0.3816 41584TIP3 H181326 8.814 0.647 1.025 -0.8268 -0.0169 -0.0881 41584TIP3 H281327 8.954 0.694 0.993 -0.2509 -0.7877 1.2455 41585TIP3 OH281328 3.376 8.951 13.474 0.5339 -0.7425 0.6079 41585TIP3 H181329 3.418 8.883 13.526 2.6134 0.2869 0.3907 41585TIP3 H281330 3.413 8.941 13.386 -0.4369 -0.4006 0.1443 41586TIP3 OH281331 2.632 7.342 4.329 0.2634 -0.1205 -0.0069 41586TIP3 H181332 2.658 7.268 4.275 -0.1294 -1.0364 1.0311 41586TIP3 H281333 2.707 7.402 4.325 -0.1019 0.2763 -2.2668 41587TIP3 OH281334 8.411 10.587 3.601 -0.0913 0.0358 0.5634 41587TIP3 H181335 8.320 10.566 3.621 -0.8654 -0.0003 -2.4578 41587TIP3 H281336 8.445 10.509 3.557 1.1040 0.3920 0.8063 41588TIP3 OH281337 2.612 10.335 3.646 0.3948 -0.4437 -0.0887 41588TIP3 H181338 2.550 10.275 3.603 -2.4668 1.7332 0.7142 41588TIP3 H281339 2.629 10.403 3.580 -1.3098 1.0831 0.9769 41589TIP3 OH281340 6.335 7.789 4.926 0.7141 -0.0234 -0.1542 41589TIP3 H181341 6.280 7.867 4.939 -0.5369 -1.1103 1.4994 41589TIP3 H281342 6.294 7.743 4.852 -0.2800 -0.5164 0.6775 41590TIP3 OH281343 9.565 7.336 0.212 0.3747 -0.3682 0.2110 41590TIP3 H181344 9.478 7.327 0.252 0.1280 0.8033 -0.0470 41590TIP3 H281345 9.552 7.395 0.139 1.2255 -0.9235 -0.4044 41591TIP3 OH281346 3.946 1.142 3.059 0.1730 -0.1564 0.5076 41591TIP3 H181347 3.934 1.233 3.033 1.8958 0.3017 1.1631 41591TIP3 H281348 3.960 1.095 2.977 -1.1170 0.0637 0.1304 41592TIP3 OH281349 6.399 9.141 1.764 0.4144 0.3727 -0.4677 41592TIP3 H181350 6.450 9.219 1.747 2.0708 0.1288 2.6041 41592TIP3 H281351 6.463 9.075 1.789 -1.1944 -0.4427 1.9103 41593TIP3 OH281352 2.686 8.062 13.231 -0.0857 0.3409 -0.5987 41593TIP3 H181353 2.594 8.083 13.214 -0.0178 1.1701 -0.0019 41593TIP3 H281354 2.735 8.118 13.171 0.1067 2.1989 1.2064 41594TIP3 OH281355 4.313 3.887 2.237 -0.1130 -0.2222 -0.1359 41594TIP3 H181356 4.346 3.799 2.220 1.0147 0.4880 -2.0078 41594TIP3 H281357 4.290 3.887 2.330 1.9917 -1.8108 0.4627 41595TIP3 OH281358 0.925 5.881 2.936 0.2733 0.4970 0.3825 41595TIP3 H181359 0.942 5.810 2.999 1.3793 -0.5346 -1.0101 41595TIP3 H281360 0.830 5.888 2.934 0.1884 0.1948 1.7587 41596TIP3 OH281361 6.848 11.118 10.144 0.2265 0.2452 -0.3430 41596TIP3 H181362 6.884 11.143 10.229 0.6792 0.9082 -0.7210 41596TIP3 H281363 6.816 11.028 10.156 1.5783 -0.1838 0.1330 41597TIP3 OH281364 2.752 5.866 2.216 -0.0076 -0.8076 -0.1756 41597TIP3 H181365 2.827 5.911 2.176 0.2315 1.2774 2.3390 41597TIP3 H281366 2.676 5.909 2.178 0.1429 -0.7006 -0.3631 41598TIP3 OH281367 11.294 0.000 0.725 -0.6216 -0.1229 -0.2551 41598TIP3 H181368 11.369 -0.039 0.768 0.3012 1.2906 -0.5012 41598TIP3 H281369 11.313 0.094 0.724 -1.6016 0.1032 -1.8079 41599TIP3 OH281370 8.821 9.106 2.370 -0.3699 0.0638 0.0390 41599TIP3 H181371 8.768 9.039 2.326 1.1912 -1.5739 0.5265 41599TIP3 H281372 8.770 9.128 2.448 0.1031 -2.3302 1.1167 41600TIP3 OH281373 5.593 10.111 4.822 0.0466 0.0282 0.2301 41600TIP3 H181374 5.611 10.196 4.780 1.5239 0.0005 0.7359 41600TIP3 H281375 5.625 10.046 4.759 -0.9282 -0.1591 -0.0828 41601TIP3 OH281376 8.277 10.125 2.232 0.9074 0.4373 -0.3301 41601TIP3 H181377 8.197 10.173 2.253 0.8356 0.2131 -0.0856 41601TIP3 H281378 8.333 10.189 2.188 1.6607 1.3687 1.8433 41602TIP3 OH281379 11.185 4.244 2.157 0.0807 -0.4407 -0.0979 41602TIP3 H181380 11.103 4.292 2.170 0.0501 -0.8792 1.5134 41602TIP3 H281381 11.183 4.217 2.065 -0.2005 2.0594 -0.9022 41603TIP3 OH281382 3.339 11.493 2.786 -0.0882 -0.3028 0.7929 41603TIP3 H181383 3.371 11.552 2.855 -2.0634 0.8930 0.7772 41603TIP3 H281384 3.244 11.509 2.784 -0.0552 -0.0115 -2.4663 41604TIP3 OH281385 7.131 11.395 1.800 -0.0479 0.1706 -0.2012 41604TIP3 H181386 7.099 11.417 1.712 -0.0346 0.5333 -0.1189 41604TIP3 H281387 7.187 11.318 1.787 0.6567 0.7389 -0.6471 41605TIP3 OH281388 8.268 6.423 2.444 0.0729 -0.0186 -0.4774 41605TIP3 H181389 8.205 6.381 2.385 0.2824 2.0227 -2.2720 41605TIP3 H281390 8.215 6.476 2.503 0.0292 0.5019 -0.9838 41606TIP3 OH281391 10.238 1.895 4.083 0.4353 -0.5367 -0.4962 41606TIP3 H181392 10.316 1.933 4.043 -1.1487 2.3810 -1.1431 41606TIP3 H281393 10.214 1.956 4.153 -3.1711 0.8320 -2.6111 41607TIP3 OH281394 8.129 1.211 2.787 -0.3605 0.6937 0.0026 41607TIP3 H181395 8.114 1.295 2.830 -1.4701 1.0667 -1.0512 41607TIP3 H281396 8.045 1.166 2.792 0.3979 -0.6714 1.1622 41608TIP3 OH281397 5.953 6.931 2.479 0.2079 0.0190 0.4565 41608TIP3 H181398 6.011 6.967 2.412 0.3575 -0.3639 0.3791 41608TIP3 H281399 5.876 6.902 2.430 -0.9325 2.2739 0.7553 41609TIP3 OH281400 9.888 5.912 4.277 -0.2758 -0.3220 -0.4336 41609TIP3 H181401 9.844 5.960 4.347 -1.7131 -1.5035 -0.4760 41609TIP3 H281402 9.937 5.843 4.322 -0.4203 -0.4794 -0.5097 41610TIP3 OH281403 4.056 8.563 4.215 -0.1991 -0.1820 0.0619 41610TIP3 H181404 4.101 8.639 4.179 -0.3765 -0.5003 -0.8363 41610TIP3 H281405 3.968 8.594 4.235 0.0495 0.1286 0.7308 41611TIP3 OH281406 4.674 10.100 13.565 -0.0405 -0.3539 -0.1524 41611TIP3 H181407 4.757 10.123 13.606 0.7561 0.2890 -2.0448 41611TIP3 H281408 4.672 10.004 13.566 1.8366 -0.4850 -2.0846 41612TIP3 OH281409 5.213 7.025 2.648 -0.4824 0.8567 -0.2077 41612TIP3 H181410 5.119 7.040 2.643 -0.3708 1.3243 -1.2188 41612TIP3 H281411 5.226 6.936 2.618 -0.5704 0.9211 -0.4366 41613TIP3 OH281412 7.870 6.416 11.761 -0.2776 0.0508 0.1040 41613TIP3 H181413 7.845 6.324 11.766 -1.2595 0.3722 2.0406 41613TIP3 H281414 7.956 6.420 11.804 0.3716 -0.1063 -1.1089 41614TIP3 OH281415 3.947 4.875 3.402 -0.5050 0.6444 -0.4959 41614TIP3 H181416 3.960 4.966 3.428 3.2611 -0.2391 1.4706 41614TIP3 H281417 3.902 4.835 3.476 1.2583 0.2083 0.3949 41615TIP3 OH281418 6.114 9.876 2.814 0.6668 0.0977 -0.1642 41615TIP3 H181419 6.180 9.858 2.882 -0.1998 0.7260 0.8754 41615TIP3 H281420 6.101 9.792 2.771 -0.4858 -0.9216 2.0192 41616TIP3 OH281421 9.717 11.258 4.525 -0.4593 -0.1444 0.1115 41616TIP3 H181422 9.748 11.344 4.551 -0.5528 0.4421 -1.6238 41616TIP3 H281423 9.654 11.234 4.593 1.7264 -0.1970 2.2480 41617TIP3 OH281424 10.350 2.041 12.493 0.4918 -0.8346 0.5361 41617TIP3 H181425 10.291 1.967 12.509 -0.5961 0.1295 1.0779 41617TIP3 H281426 10.358 2.044 12.397 1.1400 -2.0815 0.5223 41618TIP3 OH281427 0.675 8.038 2.993 -0.3596 0.0475 0.5301 41618TIP3 H181428 0.740 8.003 2.932 0.4134 3.3652 -0.7316 41618TIP3 H281429 0.604 7.974 2.992 0.1506 -0.6363 -2.9541 41619TIP3 OH281430 2.550 4.621 1.495 1.0445 -0.3403 0.9752 41619TIP3 H181431 2.468 4.609 1.543 -0.1566 0.2131 -0.8063 41619TIP3 H281432 2.592 4.535 1.495 0.9640 -0.3992 2.7498 41620TIP3 OH281433 1.324 11.190 3.581 -0.5350 0.5659 0.7570 41620TIP3 H181434 1.387 11.259 3.560 0.0935 -0.4156 -0.7833 41620TIP3 H281435 1.344 11.167 3.672 0.2180 1.4238 0.8252 41621TIP3 OH281436 7.588 4.108 12.762 0.8483 0.4747 0.2395 41621TIP3 H181437 7.644 4.184 12.746 1.5145 0.0265 0.4205 41621TIP3 H281438 7.631 4.036 12.717 -0.1019 0.3105 -0.4525 41622TIP3 OH281439 6.966 9.739 2.082 0.0357 0.0003 0.9028 41622TIP3 H181440 6.880 9.781 2.076 0.5500 1.1503 1.3555 41622TIP3 H281441 6.982 9.706 1.994 -0.7454 0.0246 0.7429 41623TIP3 OH281442 4.674 5.212 2.244 -0.9460 -0.5818 0.4513 41623TIP3 H181443 4.725 5.213 2.163 0.2904 -2.5568 1.1218 41623TIP3 H281444 4.596 5.264 2.224 0.5279 1.1962 -1.1478 41624TIP3 OH281445 5.174 6.332 3.838 0.2160 0.0229 -0.6420 41624TIP3 H181446 5.223 6.294 3.765 1.3215 2.8094 -1.4852 41624TIP3 H281447 5.216 6.417 3.854 -2.6768 1.4147 0.3774 41625TIP3 OH281448 8.305 11.386 4.344 -0.3180 0.2555 -0.0080 41625TIP3 H181449 8.223 11.407 4.299 -0.2228 1.3718 0.3099 41625TIP3 H281450 8.286 11.400 4.437 -0.2261 -1.0614 0.2202 41626TIP3 OH281451 0.854 8.182 0.641 0.0088 0.9678 0.2217 41626TIP3 H181452 0.902 8.126 0.702 -2.0653 0.1174 1.1711 41626TIP3 H281453 0.911 8.257 0.626 3.5253 -1.8204 -2.0906 41627TIP3 OH281454 9.283 1.269 0.331 -0.6163 -0.0358 -0.6583 41627TIP3 H181455 9.290 1.234 0.242 0.0475 0.0697 -0.6516 41627TIP3 H281456 9.352 1.334 0.336 0.1911 -0.9432 0.3470 41628TIP3 OH281457 0.135 10.147 3.421 -0.1702 0.0088 0.3100 41628TIP3 H181458 0.145 10.054 3.398 -0.8414 0.2155 -0.9072 41628TIP3 H281459 0.065 10.148 3.486 -0.2675 -0.3234 0.2138 41629TIP3 OH281460 4.594 4.000 2.943 0.6290 -0.2349 -0.0062 41629TIP3 H181461 4.545 3.923 2.975 -1.0383 -0.6591 -3.2086 41629TIP3 H281462 4.553 4.074 2.987 -1.8565 -0.7502 -1.2783 41630TIP3 OH281463 1.566 7.649 4.912 -0.2243 0.3578 0.2635 41630TIP3 H181464 1.630 7.707 4.871 -2.1437 1.9254 -0.6776 41630TIP3 H281465 1.611 7.564 4.918 1.2471 0.8625 -2.1578 41631TIP3 OH281466 0.741 5.109 10.871 0.2016 -0.4185 0.6496 41631TIP3 H181467 0.655 5.100 10.832 -0.2978 0.2744 1.5662 41631TIP3 H281468 0.737 5.057 10.952 0.3945 0.2134 1.0757 41632TIP3 OH281469 5.781 5.846 3.251 0.0845 -0.0617 0.0085 41632TIP3 H181470 5.788 5.767 3.304 0.3346 -0.4797 -0.6445 41632TIP3 H281471 5.864 5.891 3.265 0.1107 -0.1199 0.0394 41633TIP3 OH281472 1.098 8.577 1.703 -0.5395 0.3320 -0.3542 41633TIP3 H181473 1.169 8.566 1.766 0.1674 0.0091 -1.1811 41633TIP3 H281474 1.080 8.488 1.671 0.6967 0.7155 -2.2689 41634TIP3 OH281475 5.998 10.946 4.263 0.4710 -0.1319 -0.2721 41634TIP3 H181476 5.918 10.897 4.279 0.7470 0.1887 2.6771 41634TIP3 H281477 6.068 10.887 4.293 1.1003 0.6224 -0.2375 41635TIP3 OH281478 7.753 10.075 0.709 -0.1877 -0.2284 0.1774 41635TIP3 H181479 7.791 9.988 0.702 0.0425 -0.0385 -1.0277 41635TIP3 H281480 7.826 10.135 0.694 -1.2359 0.1861 -5.4244 41636TIP3 OH281481 1.868 10.084 0.644 -0.4655 -0.5794 -0.6911 41636TIP3 H181482 1.955 10.093 0.605 -0.2428 1.3912 0.1886 41636TIP3 H281483 1.884 10.068 0.737 -1.0447 -0.9758 -0.6521 41637TIP3 OH281484 3.587 5.575 11.101 0.5407 -0.3450 0.2274 41637TIP3 H181485 3.595 5.659 11.146 1.1524 -0.2072 -0.1260 41637TIP3 H281486 3.565 5.512 11.170 0.3277 0.0638 0.5318 41638TIP3 OH281487 0.121 10.011 13.364 -0.6049 0.2215 -0.4408 41638TIP3 H181488 0.086 10.039 13.279 -2.0117 -0.7234 -0.2183 41638TIP3 H281489 0.197 9.957 13.343 -0.8398 0.1413 -1.0972 41639TIP3 OH281490 4.993 0.911 0.319 -0.4969 0.3613 0.4001 41639TIP3 H181491 5.033 0.919 0.233 0.8415 1.4942 1.0838 41639TIP3 H281492 5.035 0.979 0.372 -1.1962 -0.3679 1.9824 41640TIP3 OH281493 1.512 0.425 1.883 -1.2555 0.3050 -0.1359 41640TIP3 H181494 1.597 0.382 1.890 -2.2975 -1.5984 2.0113 41640TIP3 H281495 1.523 0.508 1.930 -0.5725 0.1078 0.0617 41641TIP3 OH281496 5.599 4.321 4.339 0.0783 -0.2839 -0.2851 41641TIP3 H181497 5.653 4.391 4.375 -1.3428 1.3524 -1.2119 41641TIP3 H281498 5.660 4.248 4.326 1.4820 0.5609 1.2198 41642TIP3 OH281499 10.015 4.382 1.566 0.0835 -0.6199 -0.3072 41642TIP3 H181500 10.088 4.433 1.600 0.7142 -1.5471 -0.2300 41642TIP3 H281501 10.029 4.293 1.601 -0.4544 -1.0748 -1.2054 41643TIP3 OH281502 10.347 8.968 4.961 0.0774 0.2346 0.0263 41643TIP3 H181503 10.440 8.967 4.939 0.5764 -4.0609 1.4422 41643TIP3 H281504 10.307 8.907 4.900 -1.2474 -0.1356 1.2133 41644TIP3 OH281505 7.963 7.363 2.467 0.1366 -0.0700 -0.4702 41644TIP3 H181506 8.017 7.308 2.410 1.4948 2.3195 -1.6466 41644TIP3 H281507 7.919 7.423 2.407 -3.9723 -1.8738 0.4354 41645TIP3 OH281508 6.777 4.737 1.203 -0.0751 -0.2949 0.6476 41645TIP3 H181509 6.868 4.744 1.233 -0.1442 -0.0036 0.7940 41645TIP3 H281510 6.782 4.751 1.109 0.0199 -0.1647 0.6712 41646TIP3 OH281511 1.473 11.426 4.862 0.2111 0.1055 0.3691 41646TIP3 H181512 1.472 11.446 4.955 -0.1898 1.7858 0.0316 41646TIP3 H281513 1.549 11.472 4.828 1.2137 -1.6766 0.0670 41647TIP3 OH281514 11.340 10.902 0.010 0.0381 -0.0852 -0.1273 41647TIP3 H181515 11.363 10.981 0.060 3.0032 -0.4933 -0.7166 41647TIP3 H281516 11.306 10.841 0.077 -1.1738 1.2048 0.5005 41648TIP3 OH281517 5.928 4.680 11.922 0.3102 0.2136 -0.0497 41648TIP3 H181518 5.948 4.594 11.960 2.5007 0.4159 -0.5896 41648TIP3 H281519 5.990 4.739 11.964 -0.0200 1.2198 -0.9408 41649TIP3 OH281520 6.279 5.347 3.218 -0.5192 0.2557 -0.4264 41649TIP3 H181521 6.346 5.314 3.158 0.9592 -1.2750 1.8998 41649TIP3 H281522 6.284 5.289 3.294 -4.2955 0.2724 0.0455 41650TIP3 OH281523 3.023 10.524 4.080 -0.1812 0.4618 0.3536 41650TIP3 H181524 3.034 10.502 3.987 -0.4339 -0.7499 0.5953 41650TIP3 H281525 3.103 10.493 4.122 -0.1230 0.8878 0.5614 41651TIP3 OH281526 0.797 10.039 0.419 -0.3445 -0.3025 -0.5920 41651TIP3 H181527 0.868 10.034 0.484 -1.2022 -1.8275 0.2672 41651TIP3 H281528 0.826 9.983 0.348 -0.0941 0.1584 -0.8602 41652TIP3 OH281529 1.142 2.052 2.330 -0.2054 0.1222 0.0113 41652TIP3 H181530 1.120 1.975 2.278 0.2340 0.3761 -0.5686 41652TIP3 H281531 1.226 2.082 2.295 0.1523 0.2487 0.9380 41653TIP3 OH281532 0.830 11.273 4.368 0.0507 0.0789 0.3639 41653TIP3 H181533 0.795 11.244 4.452 -0.6626 2.0237 0.7907 41653TIP3 H281534 0.770 11.342 4.339 -0.1574 -1.0384 -2.1421 41654TIP3 OH281535 7.778 8.785 2.366 0.1119 0.5325 0.0925 41654TIP3 H181536 7.791 8.871 2.406 1.8226 -0.4506 1.8261 41654TIP3 H281537 7.848 8.730 2.403 -1.4332 -1.8428 -0.2647 41655TIP3 OH281538 0.352 6.907 4.290 -0.5398 -0.2198 0.4314 41655TIP3 H181539 0.384 6.819 4.271 -0.6968 -0.5269 1.4955 41655TIP3 H281540 0.263 6.909 4.253 -1.2641 -1.1811 2.0081 41656TIP3 OH281541 2.106 11.069 4.562 -0.8094 -0.0885 -0.3090 41656TIP3 H181542 2.036 11.004 4.568 0.4305 -1.4994 -0.4827 41656TIP3 H281543 2.155 11.044 4.483 0.3148 0.4302 0.2036 41657TIP3 OH281544 8.201 11.140 0.756 0.0636 -0.3153 -0.1056 41657TIP3 H181545 8.292 11.118 0.775 -0.3320 -3.2761 -1.0998 41657TIP3 H281546 8.150 11.079 0.810 -1.3034 0.0903 -0.8837 41658TIP3 OH281547 7.936 11.223 4.018 0.7365 0.4994 -0.3261 41658TIP3 H181548 7.898 11.167 4.086 -0.4406 1.1679 -0.4137 41658TIP3 H281549 8.017 11.178 3.993 -0.7426 -1.8634 -1.2695 41659TIP3 OH281550 7.104 4.818 0.856 -0.1105 0.7006 -0.0710 41659TIP3 H181551 7.012 4.828 0.882 -0.2731 -0.3401 -0.2007 41659TIP3 H281552 7.105 4.738 0.804 0.9178 0.5534 0.1637 41660TIP3 OH281553 8.845 7.330 1.035 0.2532 -0.5219 0.3979 41660TIP3 H181554 8.788 7.269 1.081 -0.8217 -0.3732 -0.6738 41660TIP3 H281555 8.934 7.301 1.057 -0.1876 -2.9909 -0.6723 41661TIP3 OH281556 8.176 11.098 3.999 -0.3260 -0.0708 -0.0362 41661TIP3 H181557 8.269 11.077 4.011 0.1961 3.0029 2.8675 41661TIP3 H281558 8.130 11.029 4.047 0.6233 -0.4358 0.3899 41662TIP3 OH281559 1.715 0.640 11.143 0.6064 -0.3035 -0.5755 41662TIP3 H181560 1.793 0.651 11.197 1.0466 0.2848 -1.3195 41662TIP3 H281561 1.655 0.591 11.198 -0.4018 3.3279 1.8840 41663TIP3 OH281562 1.107 6.474 1.336 -0.6558 0.2609 -0.1217 41663TIP3 H181563 1.049 6.422 1.280 1.1945 0.0956 -2.0365 41663TIP3 H281564 1.115 6.558 1.290 0.4515 0.3291 0.1572 41664TIP3 OH281565 10.946 3.709 3.135 0.6320 -0.0662 -0.2260 41664TIP3 H181566 10.959 3.625 3.090 1.7931 -0.8253 1.4315 41664TIP3 H281567 11.012 3.767 3.097 1.0276 -0.4409 -0.1161 41665TIP3 OH281568 7.134 7.630 2.422 -0.1544 -0.0478 -0.3835 41665TIP3 H181569 7.215 7.589 2.453 0.2999 0.6696 -0.5871 41665TIP3 H281570 7.104 7.574 2.351 1.4858 0.9497 -1.9364 41666TIP3 OH281571 0.062 9.569 10.217 -0.5765 0.2766 -0.1491 41666TIP3 H181572 0.084 9.614 10.298 1.1359 -1.0154 0.1506 41666TIP3 H281573 0.059 9.639 10.151 1.9221 0.9176 0.3155 41667TIP3 OH281574 10.700 5.723 4.524 -0.6428 -0.1221 -0.2549 41667TIP3 H181575 10.659 5.723 4.437 0.8141 -1.2717 -0.9875 41667TIP3 H281576 10.724 5.815 4.539 0.1548 -0.0823 -1.6212 41668TIP3 OH281577 2.968 9.830 4.663 0.0638 0.0003 -0.0840 41668TIP3 H181578 3.032 9.840 4.734 -0.3410 0.5557 0.2063 41668TIP3 H281579 2.884 9.819 4.707 -0.3936 1.7040 -0.4638 41669TIP3 OH281580 7.755 7.178 4.430 0.6426 0.0761 0.0493 41669TIP3 H181581 7.716 7.092 4.446 -0.2875 0.7511 1.7300 41669TIP3 H281582 7.782 7.209 4.517 0.2928 1.7795 -0.4021 41670TIP3 OH281583 6.346 1.335 4.114 0.1717 -0.7285 -0.2227 41670TIP3 H181584 6.435 1.318 4.144 0.8202 1.6303 -0.6245 41670TIP3 H281585 6.292 1.269 4.159 1.8365 -0.9512 1.5659 41671TIP3 OH281586 9.957 6.215 2.954 0.3303 0.1550 0.1664 41671TIP3 H181587 9.948 6.305 2.925 -2.8190 0.2281 0.9951 41671TIP3 H281588 10.025 6.218 3.021 0.9631 1.7002 -0.5021 41672TIP3 OH281589 10.814 5.916 3.484 -0.4127 -0.5098 0.0057 41672TIP3 H181590 10.790 6.008 3.497 0.1880 -0.5466 1.7177 41672TIP3 H281591 10.741 5.867 3.522 0.5241 -0.6692 1.6805 41673TIP3 OH281592 5.940 5.043 2.908 0.3067 -0.0628 -0.9830 41673TIP3 H181593 6.027 5.009 2.933 0.2394 0.8648 0.6078 41673TIP3 H281594 5.892 5.048 2.990 -1.1229 -0.1208 -1.7917 41674TIP3 OH281595 5.242 11.506 3.705 -0.2531 -0.2728 0.1666 41674TIP3 H181596 5.289 11.474 3.628 -0.0201 1.8966 -0.6522 41674TIP3 H281597 5.157 11.532 3.672 -0.7897 -0.9180 0.9981 41675TIP3 OH281598 11.109 6.019 4.424 -0.0855 0.0371 -0.4296 41675TIP3 H181599 11.075 5.936 4.458 -1.3026 0.3768 -0.7805 41675TIP3 H281600 11.193 6.031 4.469 -0.6918 -0.5363 0.9016 41676TIP3 OH281601 0.015 9.058 1.481 -0.1652 -0.1421 -0.1503 41676TIP3 H181602 0.095 9.010 1.457 1.2817 0.8019 2.4168 41676TIP3 H281603 0.035 9.149 1.461 -0.9429 -0.0006 -0.2831 41677TIP3 OH281604 8.863 1.071 1.595 0.3465 -0.4414 0.1462 41677TIP3 H181605 8.853 0.980 1.565 -0.3818 0.0728 -1.2581 41677TIP3 H281606 8.937 1.104 1.545 0.4275 -0.1734 0.4454 41678TIP3 OH281607 6.076 2.386 3.358 -0.1702 0.0798 0.0921 41678TIP3 H181608 6.071 2.292 3.374 0.1407 0.0667 0.1081 41678TIP3 H281609 6.122 2.421 3.434 1.3703 0.0120 -0.7800 41679TIP3 OH281610 5.375 11.357 13.414 -0.1095 0.2201 0.2769 41679TIP3 H181611 5.364 11.298 13.489 1.2085 0.0542 0.3773 41679TIP3 H281612 5.409 11.300 13.345 -0.1516 0.6001 -0.0544 41680TIP3 OH281613 0.548 8.739 4.061 -0.3719 0.2903 0.3608 41680TIP3 H181614 0.491 8.665 4.036 0.7177 -0.5479 0.2918 41680TIP3 H281615 0.511 8.814 4.013 -1.2273 -0.2929 0.0714 41681TIP3 OH281616 9.167 6.625 3.233 -0.3708 0.3316 0.5171 41681TIP3 H181617 9.254 6.596 3.262 0.2650 0.6232 -1.0274 41681TIP3 H281618 9.131 6.550 3.186 -0.0241 0.9409 -0.7539 41682TIP3 OH281619 2.907 10.682 3.201 -0.0032 0.0765 0.1254 41682TIP3 H181620 2.815 10.706 3.189 0.3655 2.1339 1.0031 41682TIP3 H281621 2.933 10.645 3.116 -1.1704 1.0636 -0.7017 41683TIP3 OH281622 4.119 5.603 13.308 -0.0666 0.0971 0.1220 41683TIP3 H181623 4.106 5.508 13.299 0.1664 0.1199 -0.5149 41683TIP3 H281624 4.209 5.612 13.339 0.5668 0.1602 -1.6149 41684TIP3 OH281625 4.002 9.286 12.702 -0.2130 0.5013 0.5879 41684TIP3 H181626 4.066 9.218 12.721 -0.0322 -0.0594 -1.7665 41684TIP3 H281627 3.919 9.250 12.733 0.0816 -0.2501 0.5212 41685TIP3 OH281628 1.069 9.840 4.512 0.1313 0.3038 -0.0120 41685TIP3 H181629 1.078 9.923 4.560 -0.1948 -0.0503 0.6721 41685TIP3 H281630 1.151 9.831 4.465 0.6352 0.4479 0.8232 41686TIP3 OH281631 4.073 0.393 3.895 -0.5236 0.3891 0.1235 41686TIP3 H181632 4.072 0.298 3.907 -1.2763 0.3689 -0.0425 41686TIP3 H281633 4.075 0.405 3.800 1.2999 0.5517 0.1492 41687TIP3 OH281634 4.907 4.267 10.363 0.3008 0.5464 -0.0875 41687TIP3 H181635 4.853 4.190 10.344 0.4651 0.3001 0.4216 41687TIP3 H281636 4.911 4.271 10.459 0.5456 1.0144 -0.1103 41688TIP3 OH281637 3.045 10.242 10.559 -0.1745 0.6472 0.3813 41688TIP3 H181638 2.986 10.181 10.515 -0.1747 -0.4180 1.7997 41688TIP3 H281639 2.990 10.292 10.618 -0.0203 1.3524 -0.0633 41689TIP3 OH281640 7.679 2.989 11.144 0.1436 0.5487 0.0365 41689TIP3 H181641 7.626 3.058 11.184 0.0438 1.7598 -2.0354 41689TIP3 H281642 7.736 3.035 11.083 0.4130 -1.1654 -1.0713 41690TIP3 OH281643 5.809 8.136 -0.004 -0.3598 0.0118 -0.1881 41690TIP3 H181644 5.822 8.206 0.060 -0.5944 0.0385 -0.1687 41690TIP3 H281645 5.887 8.081 0.004 -1.8815 -1.9613 2.5797 41691TIP3 OH281646 3.954 7.311 12.735 0.2150 0.5821 -0.1897 41691TIP3 H181647 4.042 7.282 12.709 -0.1551 -1.1308 0.3293 41691TIP3 H281648 3.970 7.381 12.798 1.2978 -0.8617 1.2325 41692TIP3 OH281649 7.034 9.790 5.327 0.3596 0.5480 0.3021 41692TIP3 H181650 7.071 9.822 5.409 0.0364 -0.3945 0.8415 41692TIP3 H281651 7.090 9.717 5.302 -0.1164 0.2044 0.2123 41693TIP3 OH281652 0.431 1.593 2.355 0.0816 0.0909 0.3110 41693TIP3 H181653 0.406 1.685 2.359 1.3059 0.4829 -0.2524 41693TIP3 H281654 0.353 1.545 2.381 -1.0174 1.2391 -0.7447 41694TIP3 OH281655 9.816 10.691 11.308 -0.0203 -0.3578 -0.1034 41694TIP3 H181656 9.878 10.736 11.365 -2.1878 -2.2139 4.2109 41694TIP3 H281657 9.769 10.762 11.263 1.2819 1.3044 1.0467 41695TIP3 OH281658 9.262 2.435 1.718 0.3160 0.0006 0.7658 41695TIP3 H181659 9.241 2.502 1.783 0.3264 -0.1220 0.8947 41695TIP3 H281660 9.225 2.470 1.636 -0.3637 -0.1904 0.9840 41696TIP3 OH281661 3.623 7.183 1.576 0.1975 0.5689 -0.7644 41696TIP3 H181662 3.623 7.126 1.499 1.7593 2.0172 -1.9350 41696TIP3 H281663 3.658 7.129 1.647 0.5248 -0.2578 -1.5374 41697TIP3 OH281664 2.460 7.275 0.880 0.7383 0.6859 -0.1545 41697TIP3 H181665 2.437 7.184 0.901 1.5473 -0.0431 -2.2572 41697TIP3 H281666 2.376 7.316 0.858 0.4186 0.3806 0.4427 41698TIP3 OH281667 9.264 9.232 13.266 0.2840 -0.4320 0.1750 41698TIP3 H181668 9.301 9.275 13.343 -1.7703 1.9956 -0.0648 41698TIP3 H281669 9.189 9.183 13.300 0.0162 -0.2385 -0.1358 41699TIP3 OH281670 6.920 7.927 2.196 -0.5065 0.3221 -0.1448 41699TIP3 H181671 6.881 8.014 2.192 -0.3726 0.4743 1.3468 41699TIP3 H281672 6.887 7.882 2.118 -3.6591 0.4636 0.9582 41700TIP3 OH281673 8.083 9.522 3.491 -0.5336 -0.2391 0.0981 41700TIP3 H181674 8.030 9.488 3.419 -0.7520 -3.4006 1.5671 41700TIP3 H281675 8.173 9.521 3.457 -0.8236 0.1269 -0.7064 41701TIP3 OH281676 3.259 10.229 2.006 0.1183 0.6674 -0.1495 41701TIP3 H181677 3.170 10.195 2.015 0.0926 0.8565 0.3884 41701TIP3 H281678 3.264 10.262 1.916 0.0828 -0.5523 -0.6206 41702TIP3 OH281679 1.688 0.338 3.273 0.1427 -0.1194 -0.7100 41702TIP3 H181680 1.647 0.419 3.304 -1.1705 -0.5368 -1.3240 41702TIP3 H281681 1.728 0.300 3.352 -3.6163 -1.4607 0.7615 41703TIP3 OH281682 0.001 11.005 4.392 0.5276 -0.8899 -0.3739 41703TIP3 H181683 0.076 10.986 4.449 -0.3715 -1.0611 0.7894 41703TIP3 H281684 0.035 11.069 4.329 1.5670 -0.7187 0.3229 41704TIP3 OH281685 8.883 7.153 9.695 -0.5181 0.9891 0.7117 41704TIP3 H181686 8.817 7.217 9.669 -1.6095 0.3761 1.8240 41704TIP3 H281687 8.862 7.134 9.787 0.3775 -0.2208 0.6849 41705TIP3 OH281688 6.417 0.527 10.909 -0.1087 0.1619 -0.1992 41705TIP3 H181689 6.324 0.509 10.904 -0.1515 0.5780 -1.3970 41705TIP3 H281690 6.423 0.615 10.947 -0.0579 -0.8170 2.2344 41706TIP3 OH281691 0.298 9.729 10.866 0.1997 0.3185 0.3123 41706TIP3 H181692 0.228 9.783 10.902 -1.3894 -1.0977 -0.5373 41706TIP3 H281693 0.318 9.770 10.781 -0.3516 0.1194 0.0834 41707TIP3 OH281694 7.651 10.719 12.007 0.0679 -0.6475 -0.4298 41707TIP3 H181695 7.637 10.668 12.087 -2.4707 2.6125 1.4687 41707TIP3 H281696 7.577 10.695 11.951 -0.4675 0.0188 -0.0266 41708TIP3 OH281697 11.397 3.597 12.012 0.2777 -0.0207 -0.1710 41708TIP3 H181698 11.479 3.567 12.051 0.7516 -0.4995 -1.5001 41708TIP3 H281699 11.351 3.642 12.084 0.5524 -1.9382 1.2758 41709TIP3 OH281700 10.996 10.456 3.880 0.3378 -0.1980 0.0385 41709TIP3 H181701 11.031 10.368 3.866 1.1146 0.1755 -0.4294 41709TIP3 H281702 10.924 10.463 3.817 0.5647 -0.3440 -0.2436 41710TIP3 OH281703 4.106 8.433 11.028 -0.6230 0.3024 0.3623 41710TIP3 H181704 4.105 8.337 11.032 1.7951 0.2349 1.2317 41710TIP3 H281705 4.029 8.460 11.079 -0.7661 -1.1774 0.9807 41711TIP3 OH281706 5.634 11.541 3.707 0.8194 0.5770 -0.2833 41711TIP3 H181707 5.559 11.599 3.695 1.3180 1.6539 1.3756 41711TIP3 H281708 5.708 11.600 3.725 1.6957 -0.5109 -0.1970 41712TIP3 OH281709 10.979 5.091 3.802 -0.0441 -0.1748 0.3091 41712TIP3 H181710 11.054 5.137 3.841 -0.2752 -0.0019 0.5571 41712TIP3 H281711 11.011 5.060 3.718 0.9297 -1.8259 1.2427 41713TIP3 OH281712 1.608 1.403 4.310 0.1381 0.0853 0.6673 41713TIP3 H181713 1.636 1.485 4.351 0.6688 0.0568 0.3812 41713TIP3 H281714 1.513 1.401 4.321 -0.0845 1.4730 -0.6450 41714TIP3 OH281715 9.108 7.019 1.184 -0.3204 0.2815 -0.0925 41714TIP3 H181716 9.113 6.952 1.252 0.0521 -0.2115 -0.5945 41714TIP3 H281717 9.082 6.971 1.105 -0.0060 0.7186 -0.4653 41715TIP3 OH281718 7.984 5.309 3.456 0.4800 -0.0521 0.5392 41715TIP3 H181719 8.055 5.359 3.416 -0.0007 -0.0925 -0.3925 41715TIP3 H281720 7.904 5.357 3.432 -0.0087 -1.3253 -0.5026 41716TIP3 OH281721 8.891 8.690 1.785 -0.1135 -0.5353 -0.6285 41716TIP3 H181722 8.837 8.724 1.713 -1.0173 4.4094 1.9434 41716TIP3 H281723 8.832 8.690 1.861 2.1275 -0.0647 1.2372 41717TIP3 OH281724 7.611 8.525 2.538 0.1675 0.3809 0.2808 41717TIP3 H181725 7.683 8.477 2.579 0.5821 0.6393 -0.1342 41717TIP3 H281726 7.620 8.614 2.572 0.0910 0.4316 0.1662 41718TIP3 OH281727 10.313 2.735 4.245 0.6128 0.3402 -0.1013 41718TIP3 H181728 10.227 2.739 4.287 2.0533 -0.3997 3.2517 41718TIP3 H281729 10.317 2.647 4.208 -0.0636 0.4062 -0.3505 41719TIP3 OH281730 11.466 7.089 4.248 0.5766 0.8222 -0.5129 41719TIP3 H181731 11.458 7.177 4.210 -0.0376 0.6108 -0.8953 41719TIP3 H281732 11.476 7.031 4.173 1.6921 0.6259 -0.2254 41720TIP3 OH281733 8.561 10.957 4.738 -0.1074 0.3253 0.2478 41720TIP3 H181734 8.641 11.003 4.713 -1.1171 1.5627 -0.9163 41720TIP3 H281735 8.589 10.893 4.803 1.7945 0.7907 -0.0481 41721TIP3 OH281736 0.130 0.055 2.798 -0.7263 -0.5946 -0.5939 41721TIP3 H181737 0.198 -0.012 2.809 -0.8153 -0.8609 -1.5981 41721TIP3 H281738 0.064 0.032 2.863 0.4985 0.1466 0.9781 41722TIP3 OH281739 0.151 6.131 4.600 -0.3108 -0.5263 0.5864 41722TIP3 H181740 0.175 6.103 4.688 0.5434 1.6831 1.1192 41722TIP3 H281741 0.086 6.067 4.572 1.8190 -3.2340 1.4588 41723TIP3 OH281742 8.283 10.787 3.922 -0.3231 0.0707 -0.7318 41723TIP3 H181743 8.215 10.805 3.857 0.3178 -1.6814 -1.9747 41723TIP3 H281744 8.336 10.867 3.925 -1.2784 0.7341 -1.2091 41724TIP3 OH281745 11.210 5.152 1.171 -1.0052 -0.3897 0.5555 41724TIP3 H181746 11.244 5.241 1.183 2.7278 -1.4898 -0.5941 41724TIP3 H281747 11.134 5.163 1.115 -0.5084 2.0609 0.2333 41725TIP3 OH281748 6.071 0.237 12.876 0.6323 -0.1437 0.7762 41725TIP3 H181749 6.098 0.274 12.960 0.2117 0.4318 0.6675 41725TIP3 H281750 6.009 0.301 12.841 1.5604 0.1197 -0.4339 41726TIP3 OH281751 6.440 10.070 1.070 -0.1029 -0.3113 -0.2741 41726TIP3 H181752 6.501 9.997 1.079 -0.5088 -0.4796 1.5246 41726TIP3 H281753 6.486 10.132 1.013 2.3461 0.1287 1.9839 41727TIP3 OH281754 9.888 10.963 5.301 0.1683 0.0186 0.0063 41727TIP3 H181755 9.821 10.958 5.233 0.2352 0.2389 -0.0787 41727TIP3 H281756 9.889 10.876 5.341 -0.7924 0.2620 0.6044 41728TIP3 OH281757 10.161 7.852 4.737 0.0177 -0.7178 0.2344 41728TIP3 H181758 10.082 7.902 4.719 -0.0539 -0.7500 0.4592 41728TIP3 H281759 10.130 7.769 4.772 0.1660 -0.3202 1.3602 41729TIP3 OH281760 5.414 7.984 1.278 -0.5109 0.6690 -0.1829 41729TIP3 H181761 5.496 7.935 1.275 -0.2295 1.0247 1.0003 41729TIP3 H281762 5.393 7.989 1.371 -1.3446 1.4547 -0.4015 41730TIP3 OH281763 8.923 0.039 12.260 -0.4016 0.1085 0.0539 41730TIP3 H181764 8.894 -0.042 12.301 -0.2066 -0.9152 -1.7183 41730TIP3 H281765 8.889 0.109 12.317 0.9097 -1.1823 2.5775 41731TIP3 OH281766 9.807 9.532 12.727 -0.2933 0.3801 -0.3284 41731TIP3 H181767 9.870 9.490 12.786 -0.7964 2.2861 1.6928 41731TIP3 H281768 9.725 9.485 12.742 0.3309 -1.5652 -2.3659 41732TIP3 OH281769 9.222 4.940 0.039 -0.4418 -0.1675 -0.4167 41732TIP3 H181770 9.289 4.873 0.030 -1.6135 -1.3079 -0.8247 41732TIP3 H281771 9.199 4.938 0.132 1.9215 2.1022 0.3492 41733TIP3 OH281772 9.416 4.377 2.214 -0.1801 -0.9143 -0.4209 41733TIP3 H181773 9.412 4.446 2.280 -0.5753 -0.9908 -0.3611 41733TIP3 H281774 9.325 4.348 2.204 -0.2039 -0.5354 -1.3851 41734TIP3 OH281775 3.851 7.046 10.522 -0.2257 -0.4731 0.0547 41734TIP3 H181776 3.791 7.058 10.448 -0.7958 -2.4916 0.1496 41734TIP3 H281777 3.938 7.059 10.484 -0.6110 0.7682 -0.4568 41735TIP3 OH281778 9.087 7.551 13.048 -1.0016 0.2699 0.3092 41735TIP3 H181779 9.009 7.605 13.057 -2.0485 -1.2040 0.5057 41735TIP3 H281780 9.075 7.481 13.113 0.0206 -0.5228 -0.3191 41736TIP3 OH281781 5.838 8.932 1.785 0.3536 -0.4629 0.0344 41736TIP3 H181782 5.814 8.890 1.702 -1.2937 -2.0433 1.2351 41736TIP3 H281783 5.811 8.869 1.852 2.4652 0.3641 1.7755 41737TIP3 OH281784 2.345 9.706 3.927 -0.4226 -0.2193 -0.5882 41737TIP3 H181785 2.438 9.711 3.908 -0.1002 -1.6987 0.4065 41737TIP3 H281786 2.340 9.666 4.013 -1.9764 0.4969 -0.3054 41738TIP3 OH281787 10.684 8.786 3.021 -0.4020 0.1954 0.3876 41738TIP3 H181788 10.778 8.786 3.041 0.1302 -2.2967 -1.5964 41738TIP3 H281789 10.649 8.715 3.076 -0.7416 -0.1221 -0.2274 41739TIP3 OH281790 5.945 6.242 0.887 0.5787 -0.3614 -0.3387 41739TIP3 H181791 6.022 6.299 0.888 0.5191 -0.2830 -0.1582 41739TIP3 H281792 5.923 6.233 0.794 0.3242 0.2687 -0.3424 41740TIP3 OH281793 7.477 2.573 12.275 0.0214 -0.3996 0.6577 41740TIP3 H181794 7.485 2.659 12.317 -0.3915 0.1300 -0.3274 41740TIP3 H281795 7.541 2.575 12.204 -1.5495 -0.0083 -0.8068 41741TIP3 OH281796 4.709 8.158 2.436 -0.4991 -0.0396 -0.0856 41741TIP3 H181797 4.764 8.236 2.440 0.8716 -0.9715 0.0035 41741TIP3 H281798 4.739 8.104 2.509 0.3714 -1.7405 -1.6241 41742TIP3 OH281799 8.227 10.084 4.625 0.4322 0.8115 0.0862 41742TIP3 H181800 8.165 10.080 4.698 -0.1954 0.3306 -0.4689 41742TIP3 H281801 8.276 10.165 4.640 -0.6316 1.4301 0.2861 41743TIP3 OH281802 2.933 4.275 3.969 0.7395 0.6873 0.1048 41743TIP3 H181803 2.916 4.325 3.889 -0.0175 2.1847 1.1445 41743TIP3 H281804 3.026 4.291 3.987 0.4321 2.0680 0.6037 41744TIP3 OH281805 6.176 10.498 0.604 0.2078 0.0023 0.1697 41744TIP3 H181806 6.240 10.433 0.574 0.5541 0.8332 -0.9256 41744TIP3 H281807 6.091 10.458 0.586 0.3807 0.7656 -2.6739 41745TIP3 OH281808 11.388 1.446 0.763 0.5909 -0.1399 -0.0296 41745TIP3 H181809 11.386 1.362 0.810 0.3454 0.0362 0.2806 41745TIP3 H281810 11.312 1.494 0.797 0.8877 0.3154 -0.0057 41746TIP3 OH281811 8.887 8.291 4.936 -0.4146 0.4709 0.2283 41746TIP3 H181812 8.823 8.230 4.973 -0.0615 -0.0281 0.0316 41746TIP3 H281813 8.952 8.235 4.893 -2.2419 0.9784 -3.6301 41747TIP3 OH281814 1.240 4.933 12.952 0.4128 -0.1981 0.1925 41747TIP3 H181815 1.329 4.925 12.988 0.3724 -1.1418 0.1016 41747TIP3 H281816 1.247 5.000 12.885 0.9421 0.1164 0.5576 41748TIP3 OH281817 8.405 5.905 4.083 -0.1730 0.0000 0.0392 41748TIP3 H181818 8.392 5.953 4.002 -0.7895 -0.3850 -0.0958 41748TIP3 H281819 8.403 5.972 4.152 -0.5741 0.2182 -0.1836 41749TIP3 OH281820 4.800 8.185 1.973 0.4523 -0.1722 0.0219 41749TIP3 H181821 4.760 8.123 2.033 -1.0062 0.7501 0.0643 41749TIP3 H281822 4.864 8.232 2.026 -0.0621 -0.1038 0.5985 41750TIP3 OH281823 9.707 4.736 4.220 -0.0748 -0.2990 0.0579 41750TIP3 H181824 9.712 4.825 4.184 0.9868 -0.7445 -0.9624 41750TIP3 H281825 9.689 4.749 4.313 -1.8972 0.9227 -0.4185 41751TIP3 OH281826 5.358 3.115 1.933 0.1158 0.3358 -0.3399 41751TIP3 H181827 5.372 3.209 1.943 0.9865 0.1804 -0.0339 41751TIP3 H281828 5.376 3.078 2.019 1.7701 -0.3303 -0.9239 41752TIP3 OH281829 10.102 6.292 5.021 0.0654 0.2326 -0.1241 41752TIP3 H181830 10.197 6.283 5.029 -0.0825 0.0373 2.0470 41752TIP3 H281831 10.069 6.202 5.029 -0.3412 0.4267 0.5163 41753TIP3 OH281832 9.760 8.284 11.024 -0.3717 -0.4833 0.3436 41753TIP3 H181833 9.742 8.262 10.933 0.9244 0.4132 -0.1598 41753TIP3 H281834 9.855 8.289 11.030 -0.4579 1.4301 1.2262 41754TIP3 OH281835 2.597 6.233 4.172 0.7742 -0.0888 -0.1418 41754TIP3 H181836 2.614 6.320 4.208 -2.0214 0.3282 0.3855 41754TIP3 H281837 2.618 6.174 4.244 0.5902 0.3290 0.2638 41755TIP3 OH281838 5.443 0.262 8.530 -0.1561 -0.3991 0.1019 41755TIP3 H181839 5.368 0.202 8.529 0.9087 -1.8017 -1.5544 41755TIP3 H281840 5.514 0.212 8.569 0.5020 0.1057 -0.4202 41756TIP3 OH281841 6.038 10.862 1.371 0.1255 -0.0994 -0.8438 41756TIP3 H181842 6.093 10.940 1.363 -0.0810 0.0893 -0.4323 41756TIP3 H281843 5.973 10.885 1.437 -0.1488 -0.4982 -0.9726 41757TIP3 OH281844 6.991 0.647 13.047 0.1789 -0.4086 0.4513 41757TIP3 H181845 7.019 0.630 12.957 -1.6227 -0.9232 -0.0436 41757TIP3 H281846 7.044 0.722 13.074 -0.8038 1.2339 -1.8327 41758TIP3 OH281847 3.924 7.229 11.027 0.4467 0.3576 0.3476 41758TIP3 H181848 3.955 7.186 11.107 -0.7332 -0.3536 0.4426 41758TIP3 H281849 3.829 7.233 11.038 -0.1081 -2.4324 -2.3014 41759TIP3 OH281850 6.659 8.238 1.029 0.1482 -0.4175 0.4000 41759TIP3 H181851 6.609 8.287 1.094 -2.1268 -0.7605 -0.9843 41759TIP3 H281852 6.691 8.162 1.076 0.4985 0.4598 1.6456 41760TIP3 OH281853 2.303 5.303 13.455 -0.3195 0.1103 -0.6290 41760TIP3 H181854 2.238 5.248 13.411 1.1373 -1.4265 -0.9447 41760TIP3 H281855 2.267 5.392 13.450 -1.8852 -0.5553 -1.7077 41761TIP3 OH281856 3.872 10.298 12.208 -0.3173 -0.4900 -0.7012 41761TIP3 H181857 3.943 10.241 12.178 -0.3808 -0.9870 0.0691 41761TIP3 H281858 3.836 10.253 12.284 -0.5499 0.4488 -0.2513 41762TIP3 OH281859 6.046 8.309 2.875 0.0515 -0.7583 -0.3374 41762TIP3 H181860 5.969 8.349 2.833 -0.4646 2.5771 3.2457 41762TIP3 H281861 6.114 8.376 2.868 0.9111 -1.4304 1.2346 41763TIP3 OH281862 0.808 0.720 9.252 -0.5239 0.0442 0.0508 41763TIP3 H181863 0.823 0.810 9.225 -1.3450 -0.0723 -0.8553 41763TIP3 H281864 0.847 0.667 9.182 1.7514 -0.3766 1.5281 41764TIP3 OH281865 8.396 4.087 3.921 -0.0756 -0.5068 0.0511 41764TIP3 H181866 8.415 4.032 3.997 0.8929 -0.5692 -0.2218 41764TIP3 H281867 8.385 4.175 3.957 1.1569 -0.3956 0.1932 41765TIP3 OH281868 4.810 1.678 3.000 -0.4616 0.0697 -0.4534 41765TIP3 H181869 4.797 1.611 2.933 2.5580 -0.4216 -0.7081 41765TIP3 H281870 4.774 1.640 3.079 1.1298 -1.9432 -0.6021 41766TIP3 OH281871 8.105 6.643 2.539 -0.4367 0.2837 -0.5877 41766TIP3 H181872 8.158 6.718 2.513 -0.7275 0.3939 -0.8741 41766TIP3 H281873 8.023 6.653 2.490 -0.8916 0.3410 0.1696 41767TIP3 OH281874 3.859 4.383 2.485 -0.0091 0.2420 0.8994 41767TIP3 H181875 3.810 4.429 2.554 1.9055 0.7906 1.9609 41767TIP3 H281876 3.945 4.368 2.523 0.5787 -0.9557 -0.8065 41768TIP3 OH281877 10.020 8.972 1.945 -0.4377 0.3031 -0.1606 41768TIP3 H181878 10.000 9.065 1.939 1.2623 0.7966 1.0832 41768TIP3 H281879 10.000 8.950 2.036 -1.7342 -0.8060 -0.6817 41769TIP3 OH281880 10.319 9.974 3.238 -0.1060 -0.0191 -0.9033 41769TIP3 H181881 10.348 9.893 3.280 -0.3592 -0.7327 -2.0809 41769TIP3 H281882 10.230 9.988 3.270 -0.1171 -0.2826 -0.8200 41770TIP3 OH281883 6.237 7.052 12.687 -0.5373 0.0721 0.8478 41770TIP3 H181884 6.221 7.144 12.669 0.1242 0.0530 0.1457 41770TIP3 H281885 6.314 7.029 12.635 -0.2392 -0.6866 1.5824 41771TIP3 OH281886 6.895 2.888 0.248 -0.0062 0.1504 -0.2141 41771TIP3 H181887 6.983 2.897 0.211 0.5909 -0.1748 1.0921 41771TIP3 H281888 6.884 2.794 0.261 -1.4557 -0.0736 -2.4283 41772TIP3 OH281889 2.319 9.110 2.124 0.1291 -0.7130 -0.3640 41772TIP3 H181890 2.277 9.073 2.046 -2.0378 0.4647 0.1909 41772TIP3 H281891 2.411 9.120 2.098 -0.8167 1.3471 -3.4846 41773TIP3 OH281892 9.110 7.165 2.613 -0.1486 -0.2826 -0.0336 41773TIP3 H181893 9.103 7.256 2.585 -3.1873 -0.0095 1.2422 41773TIP3 H281894 9.173 7.167 2.686 0.2088 0.6714 -0.3523 41774TIP3 OH281895 9.775 6.671 3.802 -0.1939 0.2346 -0.8000 41774TIP3 H181896 9.770 6.763 3.776 0.1717 0.7817 0.9291 41774TIP3 H281897 9.869 6.653 3.808 -0.2287 -0.7006 -2.5003 41775TIP3 OH281898 8.849 11.350 4.204 0.2636 0.2591 0.7342 41775TIP3 H181899 8.832 11.424 4.262 0.5902 0.2875 0.7940 41775TIP3 H281900 8.780 11.356 4.138 0.8314 1.1757 0.1913 41776TIP3 OH281901 11.215 10.629 1.826 0.0296 -0.2054 -0.1943 41776TIP3 H181902 11.215 10.594 1.915 -0.1711 -1.8742 -0.8219 41776TIP3 H281903 11.305 10.620 1.797 -0.3160 -1.6044 -0.8756 41777TIP3 OH281904 6.803 0.042 2.764 0.1719 -0.5833 0.0552 41777TIP3 H181905 6.871 -0.006 2.717 -0.1535 -0.0070 -1.0419 41777TIP3 H281906 6.726 0.036 2.707 0.2800 1.7243 -0.4662 41778TIP3 OH281907 9.766 7.943 9.905 0.2074 0.2055 -0.2421 41778TIP3 H181908 9.822 7.989 9.967 -0.1796 -0.0429 0.2946 41778TIP3 H281909 9.801 7.854 9.903 -0.7604 -0.2137 0.8373 41779TIP3 OH281910 5.434 6.117 2.353 -0.1652 0.0234 0.5609 41779TIP3 H181911 5.347 6.104 2.392 -0.0046 -2.5780 0.2289 41779TIP3 H281912 5.486 6.044 2.385 1.0502 -0.1393 -1.5835 41780TIP3 OH281913 4.689 3.478 11.811 -0.0674 0.5136 0.0208 41780TIP3 H181914 4.678 3.420 11.886 0.8859 -0.4704 -0.5639 41780TIP3 H281915 4.600 3.496 11.781 -0.3909 -0.3549 0.4321 41781TIP3 OH281916 6.325 1.014 1.649 -0.2890 -0.3072 -0.7007 41781TIP3 H181917 6.401 1.007 1.592 0.1226 0.0952 -0.2075 41781TIP3 H281918 6.250 0.994 1.592 0.3153 -2.7950 -0.7443 41782TIP3 OH281919 5.275 7.823 4.586 -0.2854 -0.5757 -0.7054 41782TIP3 H181920 5.264 7.809 4.680 0.9398 -0.4623 -0.5205 41782TIP3 H281921 5.234 7.747 4.544 -0.8535 -0.6158 -0.0847 41783TIP3 OH281922 4.120 8.260 13.200 0.0950 0.3989 0.7702 41783TIP3 H181923 4.111 8.229 13.110 -0.3126 -0.8504 1.2142 41783TIP3 H281924 4.036 8.238 13.241 0.8663 -0.5705 1.8869 41784TIP3 OH281925 7.240 9.487 10.154 0.0095 -0.4309 -0.2252 41784TIP3 H181926 7.278 9.489 10.242 -0.5067 -1.2284 0.0328 41784TIP3 H281927 7.309 9.449 10.099 -0.1718 -1.2938 0.1226 41785TIP3 OH281928 1.195 6.767 2.723 -1.4095 0.6103 0.1954 41785TIP3 H181929 1.273 6.820 2.705 -0.8225 -0.1887 0.3107 41785TIP3 H281930 1.140 6.778 2.646 0.6479 -2.0309 -1.8377 41786TIP3 OH281931 3.871 5.494 1.196 -0.2316 0.8652 0.3520 41786TIP3 H181932 3.887 5.556 1.268 -0.9862 -0.3680 1.6302 41786TIP3 H281933 3.884 5.408 1.236 0.2673 0.1673 -1.2549 41787TIP3 OH281934 8.292 0.272 0.318 -0.2142 -0.3124 -0.0056 41787TIP3 H181935 8.258 0.222 0.244 2.5236 -1.8035 -0.4156 41787TIP3 H281936 8.240 0.242 0.393 -0.1483 -2.1506 -0.6260 41788TIP3 OH281937 5.250 2.317 2.069 -0.6246 -0.0760 0.3417 41788TIP3 H181938 5.183 2.358 2.124 -0.9317 0.4069 -0.3728 41788TIP3 H281939 5.240 2.360 1.984 -0.0287 -0.6705 -0.0351 41789TIP3 OH281940 9.024 4.895 12.802 0.3930 0.0224 0.1396 41789TIP3 H181941 9.001 4.985 12.823 -1.9568 -0.0102 -1.7807 41789TIP3 H281942 9.064 4.900 12.715 1.8530 -0.6533 0.7404 41790TIP3 OH281943 3.982 7.408 10.826 -0.7671 0.2436 -0.1665 41790TIP3 H181944 3.991 7.354 10.905 2.2996 -1.4820 -1.5357 41790TIP3 H281945 3.914 7.364 10.775 -0.2588 -0.7264 -0.0309 41791TIP3 OH281946 0.190 0.126 4.860 0.3618 -0.5381 -0.3452 41791TIP3 H181947 0.131 0.130 4.935 0.4029 -2.6450 -0.1558 41791TIP3 H281948 0.210 0.218 4.841 -2.0563 0.2005 0.2866 41792TIP3 OH281949 4.403 11.519 4.057 0.2268 0.1051 -0.1128 41792TIP3 H181950 4.412 11.602 4.010 -0.8831 -0.8152 -2.0943 41792TIP3 H281951 4.486 11.474 4.043 -0.2527 -0.3637 -1.7266 41793TIP3 OH281952 4.017 5.500 2.630 -0.3835 -0.3825 -0.3049 41793TIP3 H181953 3.984 5.411 2.639 1.5570 -1.0573 0.5468 41793TIP3 H281954 3.984 5.529 2.544 -2.8252 -1.0885 0.3255 41794TIP3 OH281955 6.728 5.776 1.730 0.4669 0.0609 0.1220 41794TIP3 H181956 6.725 5.869 1.754 1.9108 0.1160 0.1359 41794TIP3 H281957 6.818 5.760 1.703 -0.3371 -0.7498 -2.3561 41795TIP3 OH281958 7.367 6.122 0.685 0.7906 -0.2458 -0.2987 41795TIP3 H181959 7.393 6.032 0.662 0.7323 -0.1788 -0.6293 41795TIP3 H281960 7.317 6.152 0.609 -0.8988 -0.6258 0.6307 41796TIP3 OH281961 7.363 6.673 12.770 -0.2515 -0.1228 -0.2135 41796TIP3 H181962 7.302 6.664 12.697 0.1676 -2.2738 -0.3642 41796TIP3 H281963 7.450 6.666 12.730 0.0411 0.4520 0.2961 41797TIP3 OH281964 11.455 6.607 10.333 -0.2819 -0.3658 0.1246 41797TIP3 H181965 11.489 6.684 10.287 -0.8343 0.9063 1.7193 41797TIP3 H281966 11.362 6.604 10.308 -0.9575 1.2123 2.1447 41798TIP3 OH281967 10.215 4.566 2.113 -0.0062 0.4248 0.1368 41798TIP3 H181968 10.196 4.545 2.205 -0.9346 1.0829 0.1027 41798TIP3 H281969 10.133 4.598 2.078 0.5131 0.8087 -0.7615 41799TIP3 OH281970 7.178 1.491 3.301 0.2057 0.7191 -0.3734 41799TIP3 H181971 7.137 1.406 3.281 1.4547 0.1344 -0.5008 41799TIP3 H281972 7.168 1.500 3.396 1.6728 -0.4606 -0.0646 41800TIP3 OH281973 9.202 5.178 4.169 -0.8070 0.5871 0.0172 41800TIP3 H181974 9.287 5.174 4.126 -0.5413 1.6212 0.4078 41800TIP3 H281975 9.220 5.156 4.261 -0.4018 3.6599 0.7699 41801TIP3 OH281976 6.528 8.209 1.712 -0.6149 0.1015 0.2940 41801TIP3 H181977 6.601 8.269 1.702 1.3004 -2.0156 0.8248 41801TIP3 H281978 6.505 8.183 1.623 -1.7113 1.8146 0.0353 41802TIP3 OH281979 10.180 8.180 4.657 0.1790 0.5728 0.1390 41802TIP3 H181980 10.121 8.137 4.595 1.3613 0.1443 -0.7313 41802TIP3 H281981 10.130 8.185 4.738 -0.3008 -1.7140 0.0348 41803TIP3 OH281982 1.814 3.414 1.980 -0.1828 0.2772 -0.2229 41803TIP3 H181983 1.818 3.506 2.006 -1.5667 -0.0499 1.2841 41803TIP3 H281984 1.721 3.391 1.984 -0.0177 -0.8575 -1.8676 41804TIP3 OH281985 3.653 10.343 3.409 -0.4019 -0.0852 -0.4860 41804TIP3 H181986 3.724 10.321 3.470 -0.8331 -2.6210 -0.7755 41804TIP3 H281987 3.576 10.353 3.465 0.1203 2.7834 -0.1594 41805TIP3 OH281988 8.407 2.307 4.118 -0.2270 0.2496 -0.3233 41805TIP3 H181989 8.320 2.345 4.129 -1.2318 -2.2209 0.9368 41805TIP3 H281990 8.445 2.308 4.206 0.6799 0.4844 -0.7036 41806TIP3 OH281991 8.630 6.478 11.635 -0.4794 0.3724 0.4191 41806TIP3 H181992 8.558 6.529 11.672 -0.6627 -0.3068 1.0424 41806TIP3 H281993 8.596 6.446 11.551 -0.5169 0.9077 0.2256 41807TIP3 OH281994 2.819 7.058 10.251 0.3147 0.1375 -0.4855 41807TIP3 H181995 2.789 7.033 10.338 -0.5202 0.1550 -0.7537 41807TIP3 H281996 2.752 7.022 10.192 0.7814 0.2689 -1.1032 41808TIP3 OH281997 10.416 9.835 2.967 -0.5647 -0.7499 0.2897 41808TIP3 H181998 10.391 9.757 2.918 -1.2444 -0.0958 -0.4500 41808TIP3 H281999 10.487 9.874 2.916 -0.3675 -0.7813 0.5425 41809TIP3 OH282000 3.221 6.506 3.020 -0.4431 -0.1781 -0.2810 41809TIP3 H182001 3.198 6.568 3.089 -2.5029 -1.4061 0.2545 41809TIP3 H282002 3.316 6.498 3.024 -0.2202 2.2064 0.2189 41810TIP3 OH282003 3.466 6.170 1.175 0.7423 0.3642 -0.3099 41810TIP3 H182004 3.377 6.204 1.166 0.7205 0.8397 1.3933 41810TIP3 H282005 3.510 6.233 1.230 1.8919 -0.3263 -0.4126 41811TIP3 OH282006 0.372 9.826 4.490 -0.0754 0.1146 0.3905 41811TIP3 H182007 0.396 9.744 4.533 -2.0605 -0.1178 1.1850 41811TIP3 H282008 0.364 9.889 4.562 -0.1077 0.5852 -0.0261 41812TIP3 OH282009 0.724 8.163 1.624 -0.5887 -0.0362 -0.2766 41812TIP3 H182010 0.660 8.118 1.680 1.0386 -0.8509 0.9923 41812TIP3 H282011 0.746 8.243 1.672 -0.0187 -0.1813 -0.2925 41813TIP3 OH282012 7.748 10.520 0.098 -0.7384 0.3370 0.1926 41813TIP3 H182013 7.740 10.590 0.163 -0.6900 3.0547 -2.5341 41813TIP3 H282014 7.684 10.543 0.030 1.8894 -0.0753 -2.6226 41814TIP3 OH282015 2.504 11.477 10.844 -0.1388 -0.2332 -0.1472 41814TIP3 H182016 2.509 11.520 10.758 1.0988 0.0926 0.0774 41814TIP3 H282017 2.539 11.541 10.905 -1.4547 -0.2814 0.6997 41815TIP3 OH282018 10.481 3.473 4.879 0.1777 0.5283 0.0062 41815TIP3 H182019 10.569 3.447 4.906 -0.1167 0.4270 0.8746 41815TIP3 H282020 10.461 3.550 4.931 -0.4526 0.2444 0.2022 41816TIP3 OH282021 2.286 9.613 3.368 -0.7015 0.3828 -0.1970 41816TIP3 H182022 2.267 9.519 3.364 1.5483 -0.1457 -0.1592 41816TIP3 H282023 2.326 9.626 3.454 0.0081 1.1343 -0.6180 41817TIP3 OH282024 5.213 8.208 11.759 -0.5745 0.0878 0.4642 41817TIP3 H182025 5.212 8.289 11.708 2.5376 1.2099 1.8949 41817TIP3 H282026 5.154 8.225 11.832 1.0553 1.7316 1.4906 41818TIP3 OH282027 1.284 4.801 2.943 0.2054 -0.1052 -0.2251 41818TIP3 H182028 1.369 4.813 2.984 -0.1578 1.7474 0.0513 41818TIP3 H282029 1.291 4.848 2.860 0.4354 -2.5545 -1.7061 41819TIP3 OH282030 8.164 10.782 11.191 0.2630 0.5917 -0.4014 41819TIP3 H182031 8.087 10.726 11.190 0.1434 0.7212 0.7466 41819TIP3 H282032 8.212 10.758 11.111 0.2463 -1.1891 0.0771 41820TIP3 OH282033 9.029 11.097 2.939 -0.0511 -0.0637 -0.0977 41820TIP3 H182034 8.979 11.160 2.888 1.5405 0.2891 -1.3278 41820TIP3 H282035 9.085 11.151 2.995 -0.3403 -0.4203 0.5359 41821TIP3 OH282036 5.321 2.465 11.726 -0.6009 -0.1632 0.6417 41821TIP3 H182037 5.239 2.416 11.738 -0.7175 0.0159 0.5807 41821TIP3 H282038 5.297 2.537 11.668 -0.3466 -0.2434 0.4381 41822TIP3 OH282039 10.077 9.739 2.289 0.2268 -0.1544 -0.3071 41822TIP3 H182040 10.099 9.748 2.197 2.9266 -1.3388 0.0986 41822TIP3 H282041 10.062 9.828 2.320 -0.8403 0.2404 -1.8873 41823TIP3 OH282042 3.029 6.147 4.203 -0.1751 -0.2758 -0.0001 41823TIP3 H182043 3.013 6.218 4.265 -3.5624 -0.2482 -0.7212 41823TIP3 H282044 2.945 6.134 4.159 0.6806 -3.7820 -0.9238 41824TIP3 OH282045 5.146 6.081 1.237 0.0627 0.0195 -0.1006 41824TIP3 H182046 5.122 6.071 1.145 2.5806 1.2217 -0.9990 41824TIP3 H282047 5.074 6.130 1.276 -0.5468 0.4755 -1.7269 41825TIP3 OH282048 6.211 6.246 2.104 0.1213 0.0719 0.3231 41825TIP3 H182049 6.140 6.230 2.166 -0.1435 0.3034 0.0807 41825TIP3 H282050 6.284 6.275 2.159 0.1749 -0.6176 0.6167 41826TIP3 OH282051 11.599 5.806 5.074 -0.0425 0.4745 0.3987 41826TIP3 H182052 11.526 5.863 5.097 -0.6673 -0.1671 0.0318 41826TIP3 H282053 11.606 5.815 4.979 0.2911 0.4475 0.4201 41827TIP3 OH282054 11.534 4.419 11.296 -0.2147 -0.4231 0.5508 41827TIP3 H182055 11.534 4.390 11.387 0.1593 -1.2085 0.3105 41827TIP3 H282056 11.461 4.372 11.256 -0.1721 -0.3345 0.3668 41828TIP3 OH282057 5.655 7.715 4.068 0.1351 0.0086 -0.2130 41828TIP3 H182058 5.562 7.714 4.045 0.1236 -2.1401 -0.3215 41828TIP3 H282059 5.699 7.689 3.987 0.8225 0.8097 -0.1003 41829TIP3 OH282060 9.739 0.222 3.813 0.3942 -0.1990 -0.0772 41829TIP3 H182061 9.701 0.154 3.758 0.5464 1.3545 -2.2488 41829TIP3 H282062 9.666 0.256 3.865 -0.5235 0.4358 -1.7061 41830TIP3 OH282063 10.745 1.147 12.886 -0.1604 -0.1989 -0.3885 41830TIP3 H182064 10.733 1.164 12.793 1.5697 0.4398 -0.5334 41830TIP3 H282065 10.800 1.219 12.917 1.9289 -2.0215 0.4038 41831TIP3 OH282066 11.560 3.013 3.871 0.0435 -0.3355 0.0807 41831TIP3 H182067 11.587 2.939 3.817 -0.0459 -1.3247 1.3444 41831TIP3 H282068 11.481 3.047 3.828 -1.3323 -2.4877 0.7599 41832TIP3 OH282069 6.723 10.357 10.993 0.1277 -0.4718 -0.4109 41832TIP3 H182070 6.798 10.365 10.934 0.4903 0.8931 0.2024 41832TIP3 H282071 6.761 10.327 11.076 -0.0439 -0.0971 -0.1944 41833TIP3 OH282072 8.062 7.193 11.077 -0.1555 0.5848 -0.5759 41833TIP3 H182073 8.020 7.246 11.009 -1.8737 0.6113 0.4696 41833TIP3 H282074 7.998 7.125 11.097 0.6650 0.1035 0.4608 41834TIP3 OH282075 8.468 8.410 2.329 0.0818 0.1936 -0.0982 41834TIP3 H182076 8.498 8.425 2.418 -0.7970 0.9648 0.0740 41834TIP3 H282077 8.373 8.421 2.332 0.2227 2.5794 -1.5550 41835TIP3 OH282078 6.143 11.342 9.826 -0.3337 0.2562 0.3558 41835TIP3 H182079 6.079 11.353 9.897 1.3366 -0.0946 1.9915 41835TIP3 H282080 6.202 11.274 9.857 0.3210 -0.0823 -1.5095 41836TIP3 OH282081 5.539 8.457 0.607 -0.0550 -0.5639 -1.0295 41836TIP3 H182082 5.618 8.512 0.610 0.9241 -1.8609 -2.1735 41836TIP3 H282083 5.479 8.505 0.550 -1.5581 2.1513 2.4270 41837TIP3 OH282084 11.275 9.426 4.634 -0.0746 0.4056 0.3739 41837TIP3 H182085 11.345 9.367 4.663 0.7741 1.6507 0.9456 41837TIP3 H282086 11.284 9.504 4.689 -3.0131 -0.0241 1.6578 41838TIP3 OH282087 9.949 8.646 11.999 0.0524 0.3579 -0.0630 41838TIP3 H182088 9.898 8.727 12.002 0.3947 0.5526 0.7684 41838TIP3 H282089 9.888 8.577 12.024 -0.0666 0.4545 -0.0882 41839TIP3 OH282090 2.725 8.068 0.250 -0.6449 0.6686 0.0791 41839TIP3 H182091 2.662 8.043 0.183 -1.5714 2.0404 0.3974 41839TIP3 H282092 2.672 8.089 0.327 0.2006 1.5235 0.4595 41840TIP3 OH282093 4.831 4.291 3.172 -0.4838 0.8923 -0.2528 41840TIP3 H182094 4.914 4.291 3.221 0.2013 0.3688 -1.3744 41840TIP3 H282095 4.825 4.378 3.133 -0.0169 0.6481 -0.8825 41841TIP3 OH282096 2.249 9.707 4.213 0.1042 0.6106 0.2815 41841TIP3 H182097 2.226 9.723 4.304 -0.7619 0.5814 0.0783 41841TIP3 H282098 2.167 9.717 4.165 0.2581 -0.7947 -0.3169 41842TIP3 OH282099 8.554 5.604 1.311 0.9078 -0.6794 -0.1912 41842TIP3 H182100 8.531 5.674 1.372 0.5921 -0.5651 -0.4404 41842TIP3 H282101 8.621 5.643 1.254 -0.5112 0.0209 -1.4666 41843TIP3 OH282102 0.377 9.611 2.296 -0.6589 -0.7358 -0.6153 41843TIP3 H182103 0.433 9.547 2.342 -1.0729 -0.0804 0.8706 41843TIP3 H282104 0.350 9.565 2.217 1.7005 -1.1940 -1.2484 41844TIP3 OH282105 7.884 4.084 0.092 -0.1964 0.1642 0.1038 41844TIP3 H182106 7.860 3.992 0.103 -1.9661 0.4926 -0.5497 41844TIP3 H282107 7.938 4.085 0.013 2.6404 -0.6776 1.9060 41845TIP3 OH282108 3.627 8.512 12.739 0.1904 0.2357 0.0955 41845TIP3 H182109 3.552 8.473 12.782 -0.8163 0.7345 -1.1257 41845TIP3 H282110 3.631 8.602 12.773 -0.9306 0.8010 -1.1712 41846TIP3 OH282111 11.552 2.340 4.106 0.5068 -0.0966 0.1481 41846TIP3 H182112 11.523 2.375 4.022 0.9659 0.7000 0.3149 41846TIP3 H282113 11.479 2.357 4.166 -0.6394 -2.3844 -0.4824 41847TIP3 OH282114 10.138 11.222 10.586 -0.4075 -0.8578 0.2110 41847TIP3 H182115 10.047 11.207 10.609 -0.5536 0.3837 0.5167 41847TIP3 H282116 10.136 11.248 10.494 -0.5321 0.4968 0.5731 41848TIP3 OH282117 1.539 5.584 4.608 -0.7831 0.6306 0.3081 41848TIP3 H182118 1.566 5.549 4.693 0.5312 -2.2361 -1.1235 41848TIP3 H282119 1.600 5.656 4.591 1.2578 -0.9836 0.3978 41849TIP3 OH282120 1.302 1.636 0.017 -0.0488 0.4959 -0.4177 41849TIP3 H182121 1.388 1.677 0.006 0.7738 -0.6658 1.3619 41849TIP3 H282122 1.249 1.704 0.060 0.7354 0.3895 0.7592 41850TIP3 OH282123 11.354 10.708 3.499 0.0736 -0.1055 0.0156 41850TIP3 H182124 11.272 10.749 3.525 -0.9350 -2.1021 0.1858 41850TIP3 H282125 11.375 10.648 3.571 1.0356 -0.5266 -0.5919 41851TIP3 OH282126 3.808 1.157 13.515 0.3590 -0.3736 -0.3190 41851TIP3 H182127 3.898 1.180 13.537 0.9433 -1.4625 -1.4640 41851TIP3 H282128 3.797 1.068 13.547 0.1093 -0.7092 -1.3140 41852TIP3 OH282129 3.180 6.967 2.510 -0.1941 -0.1254 0.2218 41852TIP3 H182130 3.229 6.954 2.429 -0.9479 -1.0404 -0.1145 41852TIP3 H282131 3.244 6.953 2.579 0.1419 -0.7789 -0.2076 41853TIP3 OH282132 4.192 2.552 0.078 0.1392 0.0541 -0.4080 41853TIP3 H182133 4.155 2.612 0.014 2.3079 0.8205 -1.0256 41853TIP3 H282134 4.265 2.510 0.033 2.2024 1.1255 1.6900 41854TIP3 OH282135 6.762 9.763 2.383 0.1528 -0.1476 0.5855 41854TIP3 H182136 6.692 9.702 2.359 0.6713 0.4539 -3.1542 41854TIP3 H282137 6.834 9.742 2.323 1.1713 2.6356 0.6635 41855TIP3 OH282138 10.289 3.815 2.237 -0.3531 0.6360 0.1319 41855TIP3 H182139 10.211 3.761 2.245 0.4712 -0.5751 0.3234 41855TIP3 H282140 10.345 3.787 2.310 0.6799 0.7381 -0.5920 41856TIP3 OH282141 0.685 1.353 4.391 -0.2575 0.0820 -0.2005 41856TIP3 H182142 0.754 1.417 4.377 -0.2050 -0.2348 -1.4544 41856TIP3 H282143 0.711 1.276 4.340 -1.0386 -0.4174 0.1140 41857TIP3 OH282144 0.134 4.566 1.128 -0.2101 -0.7222 -0.3773 41857TIP3 H182145 0.054 4.616 1.113 -0.3456 -0.2376 1.6370 41857TIP3 H282146 0.188 4.583 1.051 -0.8684 1.3239 -0.4413 41858TIP3 OH282147 0.084 4.347 3.775 -0.1112 0.2061 0.2186 41858TIP3 H182148 0.007 4.402 3.789 0.7342 1.2240 1.0058 41858TIP3 H282149 0.097 4.302 3.858 -0.4000 -0.6864 -0.2114 41859TIP3 OH282150 8.485 4.940 0.889 -0.3196 0.2859 -0.5596 41859TIP3 H182151 8.416 4.943 0.822 -1.1931 1.9754 0.3607 41859TIP3 H282152 8.548 5.006 0.860 0.1781 -0.2126 -0.6195 41860TIP3 OH282153 0.668 7.115 10.465 -0.2337 -0.4764 0.3299 41860TIP3 H182154 0.583 7.091 10.501 -0.0612 0.3899 1.3652 41860TIP3 H282155 0.696 7.191 10.517 0.3217 0.4346 -1.2084 41861TIP3 OH282156 10.193 1.635 4.462 -0.1178 0.2090 -0.1458 41861TIP3 H182157 10.229 1.593 4.540 -0.4523 -0.7925 -0.5117 41861TIP3 H282158 10.253 1.611 4.391 0.2088 1.1470 -0.1989 41862TIP3 OH282159 0.096 10.651 1.905 -0.0912 0.4173 0.0291 41862TIP3 H182160 0.122 10.732 1.861 0.6095 0.0770 -0.1886 41862TIP3 H282161 0.075 10.677 1.994 -1.6521 1.1446 -0.5123 41863TIP3 OH282162 6.009 11.507 11.604 0.4815 0.6686 -0.0888 41863TIP3 H182163 6.063 11.435 11.637 0.1144 -0.7611 -2.4124 41863TIP3 H282164 6.071 11.575 11.578 0.9389 0.3777 0.2438 41864TIP3 OH282165 11.498 3.596 3.065 -0.6703 -0.0219 0.4958 41864TIP3 H182166 11.572 3.617 3.121 -1.1457 -0.5278 1.3436 41864TIP3 H282167 11.423 3.639 3.107 -0.5535 2.4067 -1.5716 41865TIP3 OH282168 7.026 7.545 3.981 0.2112 0.6138 -0.4318 41865TIP3 H182169 6.960 7.531 4.048 0.1008 -0.2547 -0.7179 41865TIP3 H282170 7.103 7.498 4.013 0.4594 0.9862 -0.4690 41866TIP3 OH282171 2.658 9.276 1.186 -0.6909 0.9818 0.0952 41866TIP3 H182172 2.586 9.243 1.241 -0.5008 1.9066 0.9326 41866TIP3 H282173 2.645 9.371 1.185 0.2218 1.1061 -0.1661 41867TIP3 OH282174 9.343 10.922 11.345 -0.1726 -0.4545 0.0063 41867TIP3 H182175 9.264 10.904 11.396 -1.0690 0.2605 -1.0864 41867TIP3 H282176 9.346 11.018 11.338 1.3915 -0.3938 0.9105 41868TIP3 OH282177 6.695 10.706 0.245 0.3802 -0.0780 0.5455 41868TIP3 H182178 6.601 10.711 0.228 0.2414 -2.3419 0.3277 41868TIP3 H282179 6.736 10.720 0.159 0.1066 -1.3309 0.1859 41869TIP3 OH282180 9.403 9.628 11.524 -0.5418 0.1950 0.2811 41869TIP3 H182181 9.317 9.614 11.485 -0.9986 1.0476 0.9299 41869TIP3 H282182 9.465 9.615 11.452 -1.3591 1.7819 -0.7830 41870TIP3 OH282183 9.991 8.404 0.733 -0.0447 0.0948 -0.2930 41870TIP3 H182184 9.994 8.354 0.815 1.7424 -0.9808 -0.9541 41870TIP3 H282185 10.081 8.403 0.701 -0.5351 1.2458 -1.8456 41871TIP3 OH282186 9.687 7.619 2.952 -0.3398 0.2878 0.2765 41871TIP3 H182187 9.679 7.596 2.859 0.1993 -0.9267 0.5078 41871TIP3 H282188 9.597 7.620 2.984 -0.6139 1.6551 -0.4500 41872TIP3 OH282189 9.611 8.177 3.984 0.2241 0.1093 0.1914 41872TIP3 H182190 9.519 8.153 3.994 -0.1753 1.6504 0.5172 41872TIP3 H282191 9.638 8.135 3.903 -0.8188 -0.2049 -0.0094 41873TIP3 OH282192 9.620 0.200 9.353 0.0515 -0.2975 0.0082 41873TIP3 H182193 9.689 0.143 9.318 -0.1406 0.2908 -1.3637 41873TIP3 H282194 9.551 0.139 9.381 -0.1014 -0.7690 -1.3344 41874TIP3 OH282195 3.815 9.037 2.738 0.5237 0.2052 0.3760 41874TIP3 H182196 3.787 9.073 2.654 -1.3739 -2.2642 -0.1770 41874TIP3 H282197 3.772 9.092 2.803 0.4102 0.9543 -0.3212 41875TIP3 OH282198 1.025 6.528 1.733 -0.5125 -0.6001 -0.5670 41875TIP3 H182199 0.956 6.591 1.755 -1.3040 -2.0640 1.5422 41875TIP3 H282200 0.980 6.462 1.679 -0.9968 -1.8185 1.2181 41876TIP3 OH282201 10.379 6.351 4.937 -0.6374 0.3652 0.3801 41876TIP3 H182202 10.426 6.422 4.980 0.4227 -0.1513 0.0950 41876TIP3 H282203 10.364 6.382 4.848 -0.0714 0.1826 0.2222 41877TIP3 OH282204 0.333 5.274 1.093 -0.1760 0.0562 0.0878 41877TIP3 H182205 0.338 5.304 1.184 0.8384 2.4068 -0.6555 41877TIP3 H282206 0.375 5.188 1.094 -1.5629 -0.6948 2.0512 41878TIP3 OH282207 6.148 3.306 2.002 -0.0305 0.4603 -0.1386 41878TIP3 H182208 6.150 3.243 2.074 1.2099 0.4340 -0.1763 41878TIP3 H282209 6.226 3.286 1.949 0.2491 1.8364 -0.3065 41879TIP3 OH282210 2.849 8.565 11.096 0.1426 0.2894 -0.1712 41879TIP3 H182211 2.814 8.641 11.141 -2.0752 -0.0288 -1.2462 41879TIP3 H282212 2.792 8.493 11.122 0.3133 -0.3781 -1.5483 41880TIP3 OH282213 11.508 10.585 1.242 0.0788 0.3305 0.4655 41880TIP3 H182214 11.489 10.497 1.209 -0.2987 0.3939 0.5107 41880TIP3 H282215 11.505 10.577 1.337 1.9585 -0.0290 0.5430 41881TIP3 OH282216 9.405 9.409 11.080 -0.1116 -0.2377 -0.1635 41881TIP3 H182217 9.485 9.376 11.121 -0.0061 -0.7664 -0.7813 41881TIP3 H282218 9.337 9.348 11.107 -0.8776 1.5760 2.4553 41882TIP3 OH282219 7.742 7.587 4.498 -0.0451 -0.0043 -0.0667 41882TIP3 H182220 7.694 7.535 4.562 0.3521 0.3746 0.5504 41882TIP3 H282221 7.821 7.615 4.544 0.1796 0.3954 -0.6760 41883TIP3 OH282222 11.087 3.644 13.499 -0.4320 -0.5717 -0.0983 41883TIP3 H182223 10.995 3.663 13.477 -0.1832 -0.2288 -0.8718 41883TIP3 H282224 11.135 3.661 13.418 0.1887 -1.7330 0.0105 41884TIP3 OH282225 3.645 10.826 3.372 0.0331 -0.1098 -0.0157 41884TIP3 H182226 3.625 10.792 3.459 0.5216 1.4704 0.7670 41884TIP3 H282227 3.740 10.824 3.366 -0.0368 -1.4451 -1.0729 41885TIP3 OH282228 10.833 7.655 3.852 0.1917 -0.0836 1.0129 41885TIP3 H182229 10.899 7.626 3.789 -1.3594 -0.2058 -0.6160 41885TIP3 H282230 10.750 7.651 3.804 -0.8916 1.0108 2.6975 41886TIP3 OH282231 0.118 11.113 5.133 0.4541 -0.1030 -0.1299 41886TIP3 H182232 0.070 11.077 5.059 0.9292 0.1976 -0.5957 41886TIP3 H282233 0.065 11.092 5.209 0.7737 -1.9437 -0.3522 41887TIP3 OH282234 10.127 9.927 0.409 -0.0209 -0.2203 -0.2495 41887TIP3 H182235 10.096 9.839 0.433 0.8774 -0.0516 1.7373 41887TIP3 H282236 10.124 9.928 0.313 -0.6074 -2.2066 -0.3040 41888TIP3 OH282237 7.578 7.476 2.588 -0.2313 0.3173 0.2123 41888TIP3 H182238 7.600 7.441 2.502 0.1907 1.8013 -0.3134 41888TIP3 H282239 7.482 7.477 2.590 -0.2635 -1.3584 0.4748 41889TIP3 OH282240 1.355 6.798 2.969 -0.3365 -0.2987 -0.2006 41889TIP3 H182241 1.441 6.838 2.982 -0.6056 0.6265 -1.0945 41889TIP3 H282242 1.368 6.736 2.897 -0.2920 -0.5871 0.0549 41890TIP3 OH282243 8.562 0.702 4.352 0.1273 0.1929 -0.1273 41890TIP3 H182244 8.545 0.781 4.301 -0.5908 0.4316 0.4633 41890TIP3 H282245 8.642 0.721 4.401 1.2331 -0.3104 -1.6862 41891TIP3 OH282246 9.234 5.616 1.630 0.2271 -0.0153 -0.7152 41891TIP3 H182247 9.324 5.591 1.653 0.5057 -1.6570 -3.1477 41891TIP3 H282248 9.193 5.639 1.713 2.5371 -0.4171 0.6278 41892TIP3 OH282249 11.051 1.145 0.077 0.0026 -0.0994 0.6039 41892TIP3 H182250 10.995 1.181 0.146 0.7884 -1.0555 1.7744 41892TIP3 H282251 11.028 1.052 0.074 -0.0069 -0.0715 -0.4198 41893TIP3 OH282252 1.700 9.337 1.955 0.0090 0.2985 -0.1961 41893TIP3 H182253 1.729 9.428 1.946 -0.2014 0.4392 0.4436 41893TIP3 H282254 1.604 9.342 1.948 0.0685 -0.0669 -1.5840 41894TIP3 OH282255 11.223 10.460 1.520 0.5006 0.0144 0.3103 41894TIP3 H182256 11.161 10.520 1.477 0.6778 0.0592 0.1182 41894TIP3 H282257 11.306 10.507 1.519 0.2240 0.5808 1.9031 41895TIP3 OH282258 10.746 0.876 4.967 -0.9523 1.1001 0.2139 41895TIP3 H182259 10.723 0.786 4.989 -0.0153 -0.0626 -3.0021 41895TIP3 H282260 10.841 0.880 4.980 0.1556 -0.4352 -5.1299 41896TIP3 OH282261 6.932 8.426 3.157 -0.3897 0.7407 -0.2517 41896TIP3 H182262 6.889 8.484 3.220 -0.8391 0.9315 -0.7192 41896TIP3 H282263 6.877 8.348 3.155 0.4517 0.1140 0.6920 41897TIP3 OH282264 11.054 8.963 2.505 0.4748 -0.1412 0.4162 41897TIP3 H182265 11.122 9.010 2.456 -0.9655 -0.3687 -1.9004 41897TIP3 H282266 11.103 8.907 2.566 2.2770 1.7999 0.8655 41898TIP3 OH282267 5.884 9.431 4.241 0.2939 -0.7439 0.1894 41898TIP3 H182268 5.846 9.517 4.221 0.4760 -1.1256 -2.1115 41898TIP3 H282269 5.834 9.400 4.317 0.7052 1.6465 1.5290 41899TIP3 OH282270 9.964 8.740 2.929 -0.5892 -0.0007 -0.0391 41899TIP3 H182271 10.044 8.747 2.877 -1.0137 0.9027 -0.5933 41899TIP3 H282272 9.912 8.672 2.884 -0.5411 0.0912 -0.2346 41900TIP3 OH282273 8.013 6.227 3.253 0.6580 0.0637 -0.5075 41900TIP3 H182274 7.973 6.160 3.197 1.2093 0.1362 -0.9993 41900TIP3 H282275 8.050 6.290 3.191 0.3081 0.7299 -0.0485 41901TIP3 OH282276 2.015 11.034 0.301 0.2361 0.1495 -0.7039 41901TIP3 H182277 2.079 10.962 0.302 -0.0838 -0.1722 1.5474 41901TIP3 H282278 1.931 10.991 0.317 0.2566 1.0998 2.5535 41902TIP3 OH282279 9.986 0.092 3.049 0.6365 0.3397 -0.8352 41902TIP3 H182280 10.002 -0.003 3.046 0.1919 0.2533 -0.5215 41902TIP3 H282281 10.051 0.129 2.989 0.1434 -0.2483 -1.7627 41903TIP3 OH282282 7.922 9.552 4.195 -0.0706 0.3861 0.6342 41903TIP3 H182283 7.984 9.565 4.123 0.7652 -0.9470 1.0775 41903TIP3 H282284 7.846 9.604 4.171 1.2931 2.2986 0.1863 41904TIP3 OH282285 8.467 3.624 1.761 0.2482 -0.2628 -0.0032 41904TIP3 H182286 8.500 3.666 1.681 0.4136 2.6443 1.4665 41904TIP3 H282287 8.540 3.570 1.791 1.8536 1.9568 0.3658 41905TIP3 OH282288 9.442 10.631 3.097 0.6076 0.2196 -0.2145 41905TIP3 H182289 9.519 10.575 3.104 0.6856 0.4369 0.8163 41905TIP3 H282290 9.465 10.711 3.144 -0.9964 -0.5664 2.1033 41906TIP3 OH282291 5.371 4.730 3.877 -0.7728 -0.6906 -0.3037 41906TIP3 H182292 5.448 4.687 3.916 -0.5007 0.0538 -0.0093 41906TIP3 H282293 5.296 4.689 3.921 -0.4875 -0.3578 0.5047 41907TIP3 OH282294 3.851 5.723 0.735 0.3223 0.4642 0.1598 41907TIP3 H182295 3.759 5.703 0.715 -0.0358 0.4475 1.6691 41907TIP3 H282296 3.884 5.644 0.778 1.7449 -0.3914 -2.2848 41908TIP3 OH282297 2.434 8.713 4.092 -0.2847 0.2139 -0.5342 41908TIP3 H182298 2.482 8.686 4.170 -0.7009 0.2748 -0.2555 41908TIP3 H282299 2.436 8.808 4.095 -0.6425 0.2155 -0.3871 41909TIP3 OH282300 2.143 8.955 3.062 -0.3238 -0.1229 0.3513 41909TIP3 H182301 2.100 9.008 3.129 0.8220 0.1945 0.8565 41909TIP3 H282302 2.149 8.868 3.101 0.4676 0.0945 0.7331 41910TIP3 OH282303 10.451 6.404 3.171 0.6146 0.3235 0.2975 41910TIP3 H182304 10.513 6.476 3.156 0.4175 0.7027 1.2658 41910TIP3 H282305 10.459 6.350 3.092 1.1146 1.1444 -0.2355 41911TIP3 OH282306 0.128 10.180 0.798 0.1616 -0.0903 -0.1992 41911TIP3 H182307 0.103 10.253 0.854 -2.5822 -2.0151 1.3016 41911TIP3 H282308 0.186 10.127 0.852 -0.9968 -0.9821 0.2170 41912TIP3 OH282309 5.017 9.957 1.723 -0.1387 -0.0113 -0.2971 41912TIP3 H182310 5.081 9.925 1.787 0.1507 1.9231 0.4468 41912TIP3 H282311 4.945 9.990 1.776 0.9396 3.4362 -0.7626 41913TIP3 OH282312 3.788 6.536 0.542 -0.3732 -0.0575 -0.2716 41913TIP3 H182313 3.742 6.579 0.614 -0.7853 -0.5073 -0.2547 41913TIP3 H282314 3.760 6.583 0.464 -0.8841 -0.3397 -0.2625 41914TIP3 OH282315 1.675 8.411 2.769 -0.0643 0.1219 0.2128 41914TIP3 H182316 1.729 8.461 2.831 -1.0523 1.0770 0.3364 41914TIP3 H282317 1.677 8.321 2.802 0.0901 0.4653 1.1707 41915TIP3 OH282318 1.004 1.235 4.515 0.7008 -0.0671 -0.0123 41915TIP3 H182319 1.011 1.206 4.606 1.7228 1.1716 0.3290 41915TIP3 H282320 1.093 1.257 4.490 0.2828 0.5872 -0.9846 41916TIP3 OH282321 6.325 0.027 3.898 0.3604 0.3345 -0.1325 41916TIP3 H182322 6.311 0.110 3.852 0.0805 0.3949 0.0597 41916TIP3 H282323 6.237 -0.003 3.921 0.4367 -0.2146 -0.5462 41917TIP3 OH282324 9.554 3.280 11.517 0.0706 -0.6966 0.4202 41917TIP3 H182325 9.529 3.191 11.541 -0.7661 -0.0086 2.2835 41917TIP3 H282326 9.575 3.323 11.600 1.6218 0.5283 -0.5425 41918TIP3 OH282327 0.009 4.669 13.154 -0.3887 -0.3729 0.5865 41918TIP3 H182328 0.076 4.653 13.220 -0.5731 0.5124 1.0116 41918TIP3 H282329 -0.066 4.702 13.204 -0.2322 1.1663 -0.1206 41919TIP3 OH282330 8.370 0.555 3.649 -0.9396 -0.2216 0.1565 41919TIP3 H182331 8.376 0.650 3.632 -1.7086 0.1072 1.5772 41919TIP3 H282332 8.300 0.525 3.590 2.4666 -0.9492 -4.0420 41920TIP3 OH282333 6.202 8.619 0.794 0.0744 -0.2498 -0.0512 41920TIP3 H182334 6.121 8.634 0.844 0.5031 -1.8490 1.2109 41920TIP3 H282335 6.201 8.525 0.774 0.4542 0.1473 -2.1771 41921TIP3 OH282336 1.657 6.115 12.555 -0.0440 0.4863 -0.1503 41921TIP3 H182337 1.592 6.138 12.489 0.0792 -0.6147 -0.6932 41921TIP3 H282338 1.610 6.058 12.616 1.1247 -3.4071 -2.5244 41922TIP3 OH282339 10.289 1.124 2.209 0.1074 1.0711 0.5487 41922TIP3 H182340 10.337 1.080 2.138 -0.4440 0.9449 0.2390 41922TIP3 H282341 10.308 1.217 2.197 -0.7484 1.1453 -0.3756 41923TIP3 OH282342 9.911 11.485 3.409 -0.3010 0.1633 0.2722 41923TIP3 H182343 9.875 11.510 3.324 1.0281 -0.2932 -0.4412 41923TIP3 H282344 9.845 11.515 3.472 -1.7412 -0.3202 -0.9533 41924TIP3 OH282345 10.200 10.118 10.647 -0.0178 -0.4703 0.2802 41924TIP3 H182346 10.137 10.092 10.579 0.6221 1.2644 -1.0505 41924TIP3 H282347 10.285 10.114 10.603 0.4864 0.0092 1.1880 41925TIP3 OH282348 4.734 4.379 11.545 -0.1859 -0.1826 0.1950 41925TIP3 H182349 4.667 4.314 11.566 0.2611 -0.3252 1.2260 41925TIP3 H282350 4.804 4.330 11.504 -0.0705 -0.2743 0.4987 41926TIP3 OH282351 9.766 11.412 0.666 0.1564 0.3784 0.3992 41926TIP3 H182352 9.762 11.500 0.703 0.2379 -0.0425 1.4341 41926TIP3 H282353 9.696 11.364 0.710 -1.2452 0.4277 -1.6032 41927TIP3 OH282354 1.510 4.568 2.651 0.1458 -0.0944 -0.0148 41927TIP3 H182355 1.551 4.588 2.735 -0.8063 -1.8853 0.9453 41927TIP3 H282356 1.491 4.474 2.655 0.8205 -0.4302 -2.6004 41928TIP3 OH282357 6.060 3.602 4.987 -0.2348 -0.1735 -0.2324 41928TIP3 H182358 6.002 3.526 4.991 0.9124 -1.2012 -1.8776 41928TIP3 H282359 6.020 3.666 5.047 -2.5463 -1.1351 -0.6397 41929TIP3 OH282360 7.929 11.427 1.373 0.1794 0.0848 -0.4835 41929TIP3 H182361 7.925 11.513 1.415 1.7040 -0.7257 1.5106 41929TIP3 H282362 7.863 11.374 1.419 1.5960 -0.7050 0.7389 41930TIP3 OH282363 4.491 8.884 0.588 0.2362 0.0425 -0.1923 41930TIP3 H182364 4.564 8.929 0.632 2.0071 -0.7524 -2.1547 41930TIP3 H282365 4.433 8.954 0.559 1.5424 0.9130 -0.7964 41931TIP3 OH282366 1.713 1.861 4.026 0.3171 0.0379 -0.1490 41931TIP3 H182367 1.799 1.867 4.068 0.7159 -1.9668 -0.5990 41931TIP3 H282368 1.660 1.810 4.088 0.4148 -1.4779 -1.2609 41932TIP3 OH282369 7.377 7.821 3.338 -0.0302 -0.8047 -0.6260 41932TIP3 H182370 7.313 7.805 3.408 -0.4509 0.5212 -0.6790 41932TIP3 H282371 7.458 7.840 3.385 -1.0391 3.6020 -0.1827 41933TIP3 OH282372 0.454 9.955 4.242 0.0296 0.1083 0.4778 41933TIP3 H182373 0.513 9.902 4.189 0.0389 0.4602 0.1318 41933TIP3 H282374 0.415 9.894 4.304 1.4267 0.0079 1.3177 41934TIP3 OH282375 1.452 6.755 10.716 0.0648 -0.4229 0.4278 41934TIP3 H182376 1.394 6.679 10.725 1.1578 -1.2933 0.3586 41934TIP3 H282377 1.397 6.822 10.677 -1.8829 -0.0358 3.4541 41935TIP3 OH282378 0.489 11.325 3.664 -0.1302 -0.0713 -0.8910 41935TIP3 H182379 0.527 11.254 3.613 2.7020 1.6999 -1.4830 41935TIP3 H282380 0.542 11.328 3.744 -1.2024 0.4202 -0.1765 41936TIP3 OH282381 5.135 1.114 0.436 -0.0521 -0.2561 0.1303 41936TIP3 H182382 5.212 1.063 0.410 0.6928 0.6715 0.4220 41936TIP3 H282383 5.137 1.190 0.377 -1.7404 -1.0375 -1.0118 41937TIP3 OH282384 7.074 10.144 12.587 0.1441 0.8794 0.7250 41937TIP3 H182385 7.039 10.099 12.664 0.7385 0.9000 1.0118 41937TIP3 H282386 7.013 10.122 12.517 0.6256 -0.7275 0.7529 41938TIP3 OH282387 8.798 5.231 1.267 -0.1577 -0.0490 -0.8640 41938TIP3 H182388 8.737 5.239 1.193 0.1863 0.0746 -1.1370 41938TIP3 H282389 8.750 5.268 1.341 0.3511 2.0438 -1.5141 41939TIP3 OH282390 11.510 8.518 13.270 -0.0236 -0.8065 0.5650 41939TIP3 H182391 11.490 8.479 13.185 -1.8693 2.2869 -0.6115 41939TIP3 H282392 11.426 8.519 13.315 0.0807 1.0923 0.7786 41940TIP3 OH282393 7.269 9.265 1.190 0.5872 0.3785 0.4577 41940TIP3 H182394 7.290 9.227 1.275 -0.8088 1.6854 1.4508 41940TIP3 H282395 7.174 9.275 1.191 0.3896 -0.5895 -1.7340 41941TIP3 OH282396 7.518 11.269 11.833 0.0406 0.2978 0.4285 41941TIP3 H182397 7.563 11.352 11.815 1.6180 -0.6878 -0.3906 41941TIP3 H282398 7.484 11.279 11.922 0.0555 1.8797 0.2832 41942TIP3 OH282399 5.580 10.452 11.962 0.2816 0.5532 0.1803 41942TIP3 H182400 5.658 10.476 12.012 0.3237 -0.6380 0.7153 41942TIP3 H282401 5.614 10.400 11.889 -0.0199 -0.0814 0.4905 41943TIP3 OH282402 9.474 0.215 10.359 0.1694 0.1458 0.5682 41943TIP3 H182403 9.492 0.138 10.412 -0.6398 0.1792 0.9020 41943TIP3 H282404 9.515 0.287 10.406 0.7605 -0.0485 0.3555 41944TIP3 OH282405 6.449 7.048 12.981 -0.5264 0.1219 -0.4693 41944TIP3 H182406 6.542 7.031 12.990 -0.1552 1.2048 -1.8312 41944TIP3 H282407 6.443 7.142 12.964 -1.9705 0.2992 0.7794 41945TIP3 OH282408 11.578 9.508 3.936 -0.4154 -0.1643 -0.3816 41945TIP3 H182409 11.530 9.498 4.018 0.1169 -1.0578 -0.1641 41945TIP3 H282410 11.531 9.576 3.889 -0.7216 0.3756 0.6687 41946TIP3 OH282411 3.445 8.199 11.520 -0.3901 0.1565 -0.0922 41946TIP3 H182412 3.507 8.237 11.457 -0.7691 0.4609 -0.2815 41946TIP3 H282413 3.483 8.114 11.542 1.3406 1.2763 1.5890 41947TIP3 OH282414 9.484 6.911 4.516 0.3496 -0.0463 -0.5544 41947TIP3 H182415 9.428 6.968 4.569 0.2114 -1.0831 0.4347 41947TIP3 H282416 9.426 6.879 4.447 0.3159 0.6380 -0.8548 41948TIP3 OH282417 3.575 8.051 4.646 -0.0864 0.2406 0.1143 41948TIP3 H182418 3.547 8.143 4.649 -0.6747 0.0539 0.7118 41948TIP3 H282419 3.649 8.047 4.706 1.6028 0.8311 -1.8044 41949TIP3 OH282420 5.317 7.749 2.512 -0.4763 -0.2045 -0.2787 41949TIP3 H182421 5.356 7.772 2.428 1.7731 1.2908 1.0723 41949TIP3 H282422 5.376 7.683 2.549 -0.8400 -0.0693 0.5743 41950TIP3 OH282423 9.264 9.542 3.507 -0.0829 -0.3472 0.8252 41950TIP3 H182424 9.322 9.538 3.431 0.7167 0.3616 1.3893 41950TIP3 H282425 9.300 9.480 3.569 0.2588 0.3086 1.2942 41951TIP3 OH282426 8.169 4.281 12.438 0.3420 -0.1544 1.0688 41951TIP3 H182427 8.164 4.187 12.455 -1.1900 -0.2257 0.4066 41951TIP3 H282428 8.178 4.321 12.525 -0.6202 -0.8347 1.4932 41952TIP3 OH282429 6.863 3.006 9.982 0.7526 0.3302 -0.4641 41952TIP3 H182430 6.937 2.984 10.039 -0.2592 -1.2597 0.2986 41952TIP3 H282431 6.837 3.094 10.009 0.1603 -0.4577 1.7516 41953TIP3 OH282432 3.444 2.573 4.778 0.1053 -0.1650 0.5417 41953TIP3 H182433 3.438 2.653 4.829 1.2637 0.5918 -0.4690 41953TIP3 H282434 3.538 2.560 4.763 0.0134 -2.1481 1.3422 41954TIP3 OH282435 3.152 0.240 5.268 0.2288 0.2910 0.5233 41954TIP3 H182436 3.100 0.319 5.279 1.3145 1.0031 0.6733 41954TIP3 H282437 3.241 0.266 5.292 0.6253 -0.9465 0.4726 41955TIP3 OH282438 0.033 6.981 4.426 0.9252 -0.6555 0.0368 41955TIP3 H182439 0.113 7.031 4.414 1.0439 -0.8727 -0.0757 41955TIP3 H282440 -0.029 7.019 4.364 1.6068 -1.9327 -1.4705 41956TIP3 OH282441 11.540 7.080 1.499 0.0337 -0.9598 -0.6569 41956TIP3 H182442 11.524 7.019 1.427 -2.4893 1.0076 -1.9108 41956TIP3 H282443 11.526 7.167 1.462 -0.8271 0.1806 2.0366 41957TIP3 OH282444 0.929 3.187 2.725 0.0489 0.1056 -0.3587 41957TIP3 H182445 1.015 3.228 2.739 1.0528 -1.4327 -1.6298 41957TIP3 H282446 0.898 3.167 2.813 0.3325 1.9231 0.1982 41958TIP3 OH282447 5.051 7.713 3.754 -0.2405 -0.0099 -0.2510 41958TIP3 H182448 5.079 7.766 3.679 0.6623 -0.5780 -0.3394 41958TIP3 H282449 5.087 7.758 3.830 0.7238 -0.5979 -0.3442 41959TIP3 OH282450 7.637 9.146 3.119 -0.5185 0.3990 0.1596 41959TIP3 H182451 7.567 9.187 3.169 -0.0335 2.0975 -0.5046 41959TIP3 H282452 7.594 9.104 3.045 -0.9148 0.7465 0.1925 41960TIP3 OH282453 0.985 8.989 0.477 0.3610 -0.1083 -0.9093 41960TIP3 H182454 0.927 8.915 0.495 0.0190 0.2305 -0.5798 41960TIP3 H282455 0.951 9.059 0.533 1.6457 -0.1681 -0.0142 41961TIP3 OH282456 6.945 8.368 2.864 0.0137 0.1785 0.1779 41961TIP3 H182457 6.881 8.301 2.839 -1.5254 1.3401 0.8281 41961TIP3 H282458 6.959 8.354 2.958 0.2342 0.3186 0.1660 41962TIP3 OH282459 0.181 11.113 2.640 0.0620 0.8718 0.1709 41962TIP3 H182460 0.203 11.114 2.733 0.4989 -0.6880 0.1192 41962TIP3 H282461 0.146 11.025 2.625 0.3364 0.9799 -1.2159 41963TIP3 OH282462 2.210 0.718 1.385 0.4127 0.7043 0.1730 41963TIP3 H182463 2.212 0.813 1.373 1.3934 0.8442 1.2739 41963TIP3 H282464 2.207 0.683 1.296 -0.3763 1.7599 -0.2341 41964TIP3 OH282465 10.731 7.684 1.051 -0.2538 0.3062 -0.7663 41964TIP3 H182466 10.750 7.762 1.103 -0.4241 -0.8489 1.1188 41964TIP3 H282467 10.640 7.696 1.022 -1.1388 -0.2284 1.5765 41965TIP3 OH282468 5.977 5.078 10.436 0.0505 -0.6507 0.2127 41965TIP3 H182469 5.947 5.102 10.523 -0.7430 -1.8913 0.3120 41965TIP3 H282470 6.072 5.092 10.438 -0.0956 0.3545 0.9137 41966TIP3 OH282471 1.702 6.873 11.815 0.9188 -0.0410 -0.2515 41966TIP3 H182472 1.766 6.802 11.809 -0.0839 -0.8408 -2.0945 41966TIP3 H282473 1.627 6.834 11.859 1.1133 0.5027 0.6063 41967TIP3 OH282474 7.845 1.721 2.745 -0.1597 0.3464 0.1013 41967TIP3 H182475 7.793 1.643 2.763 -1.7114 1.1799 -0.6252 41967TIP3 H282476 7.844 1.729 2.649 0.5828 0.8693 0.1264 41968TIP3 OH282477 10.544 0.093 0.773 -0.8519 0.2049 -0.0613 41968TIP3 H182478 10.470 0.046 0.735 -0.8604 -0.1290 0.3559 41968TIP3 H282479 10.611 0.091 0.706 -1.0588 0.1084 -0.2676 41969TIP3 OH282480 11.393 9.419 3.243 0.8545 0.4351 -0.0513 41969TIP3 H182481 11.323 9.483 3.256 0.9696 0.3559 1.1366 41969TIP3 H282482 11.432 9.409 3.330 1.8861 -0.0465 -0.5540 41970TIP3 OH282483 8.573 8.536 4.100 -0.0399 -1.0579 0.0323 41970TIP3 H182484 8.518 8.528 4.021 0.4319 -0.8941 -0.3145 41970TIP3 H282485 8.511 8.558 4.170 -0.3830 -0.6279 -0.4036 41971TIP3 OH282486 8.232 4.767 3.068 -0.2161 -0.3096 0.0980 41971TIP3 H182487 8.155 4.818 3.093 0.2115 -0.3442 1.5921 41971TIP3 H282488 8.306 4.816 3.104 0.2662 -1.5159 0.7983 41972TIP3 OH282489 11.286 8.142 10.340 -0.1971 -0.1529 0.2777 41972TIP3 H182490 11.283 8.113 10.249 2.0347 -0.0919 0.1129 41972TIP3 H282491 11.229 8.219 10.343 -1.7521 -1.2188 -0.5974 41973TIP3 OH282492 1.430 4.293 2.581 0.0283 0.3358 0.8049 41973TIP3 H182493 1.393 4.276 2.494 0.4257 -0.4375 0.7837 41973TIP3 H282494 1.473 4.211 2.605 0.5323 0.7826 1.4296 41974TIP3 OH282495 11.071 0.624 12.651 -0.0668 0.3594 0.4030 41974TIP3 H182496 11.127 0.675 12.709 0.2908 1.1343 -0.5762 41974TIP3 H282497 11.052 0.684 12.578 -0.4116 -0.6019 -0.3173 41975TIP3 OH282498 10.855 8.862 1.911 -0.3123 -0.3480 -0.3611 41975TIP3 H182499 10.791 8.929 1.888 0.5182 0.8557 0.7004 41975TIP3 H282500 10.854 8.860 2.007 -0.4198 -1.9766 -0.3795 41976TIP3 OH282501 -0.000 1.177 3.611 -0.5891 -0.6284 0.2024 41976TIP3 H182502 0.093 1.182 3.633 -0.4834 -2.0198 0.1891 41976TIP3 H282503 -0.039 1.256 3.649 0.6209 0.0608 0.0456 41977TIP3 OH282504 10.314 8.825 11.089 -0.5660 0.0032 -0.1676 41977TIP3 H182505 10.267 8.899 11.051 -1.3528 0.9946 2.5235 41977TIP3 H282506 10.364 8.862 11.161 -0.0131 -1.9126 0.5115 41978TIP3 OH282507 0.424 1.805 1.482 -1.0755 0.1137 0.3022 41978TIP3 H182508 0.441 1.855 1.562 -2.1178 0.5481 0.2573 41978TIP3 H282509 0.348 1.751 1.504 -1.2431 0.0903 -0.3377 41979TIP3 OH282510 8.323 8.118 4.237 0.1304 -0.1002 -0.5461 41979TIP3 H182511 8.360 8.057 4.301 -0.9073 -1.8246 -1.5165 41979TIP3 H282512 8.400 8.150 4.189 0.8266 0.4847 0.8987 41980TIP3 OH282513 11.291 0.604 3.275 0.0996 -0.5376 -0.2676 41980TIP3 H182514 11.369 0.610 3.221 0.8471 1.1082 0.9357 41980TIP3 H282515 11.312 0.536 3.340 1.1236 0.8311 0.8984 41981TIP3 OH282516 8.762 8.604 13.436 -0.5870 0.0819 0.1429 41981TIP3 H182517 8.820 8.597 13.512 -2.2040 0.4267 1.4788 41981TIP3 H282518 8.749 8.698 13.424 -0.8360 0.0109 -0.1603 41982TIP3 OH282519 7.871 4.139 1.224 -0.0505 0.6197 -0.8113 41982TIP3 H182520 7.824 4.217 1.195 -0.1576 0.3553 -1.3576 41982TIP3 H282521 7.935 4.122 1.155 -0.3350 -0.0415 -0.9219 41983TIP3 OH282522 6.336 7.182 1.378 -0.6986 0.3484 -0.5033 41983TIP3 H182523 6.404 7.234 1.334 0.5154 0.3351 1.2397 41983TIP3 H282524 6.324 7.106 1.322 1.2376 0.0224 -0.5596 41984TIP3 OH282525 3.629 10.981 13.525 0.8585 -0.5984 0.1301 41984TIP3 H182526 3.666 11.040 13.591 -1.3835 0.4755 0.5606 41984TIP3 H282527 3.657 11.018 13.441 0.8216 0.1349 0.4332 41985TIP3 OH282528 0.124 8.761 3.062 -0.4451 -0.3636 -0.1951 41985TIP3 H182529 0.131 8.856 3.063 -1.0610 -0.3153 0.7848 41985TIP3 H282530 0.214 8.730 3.048 -0.1789 0.3470 -0.0767 41986TIP3 OH282531 8.980 8.842 2.966 0.1818 -1.0148 -0.7898 41986TIP3 H182532 9.067 8.863 3.000 -0.2950 2.5098 -1.3604 41986TIP3 H282533 8.997 8.804 2.879 1.2091 0.4805 -1.2886 41987TIP3 OH282534 8.462 8.539 2.548 0.0986 -0.1070 -0.0319 41987TIP3 H182535 8.507 8.621 2.568 0.5166 0.6425 -3.3849 41987TIP3 H282536 8.370 8.565 2.537 0.2154 -0.0579 -0.9999 41988TIP3 OH282537 5.315 5.746 2.962 0.3788 -1.0318 -0.7523 41988TIP3 H182538 5.376 5.803 3.009 -1.0126 -0.8248 0.9307 41988TIP3 H282539 5.249 5.723 3.028 -1.4553 -1.1113 -2.5143 41989TIP3 OH282540 7.419 9.438 3.541 -0.3674 -0.0779 -0.1663 41989TIP3 H182541 7.490 9.374 3.537 -0.7818 -0.4763 -2.5664 41989TIP3 H282542 7.462 9.520 3.565 1.1372 -0.1103 -2.4813 41990TIP3 OH282543 7.243 6.783 9.226 0.1143 0.6378 -0.1413 41990TIP3 H182544 7.332 6.805 9.254 0.3089 -0.7065 0.4067 41990TIP3 H282545 7.194 6.864 9.233 0.6496 0.8279 2.2385 41991TIP3 OH282546 10.667 6.364 2.144 -0.2064 0.0664 0.3272 41991TIP3 H182547 10.663 6.315 2.226 -0.3742 -0.1426 0.1939 41991TIP3 H282548 10.654 6.456 2.171 -0.2113 0.0055 0.5394 41992TIP3 OH282549 10.025 0.560 8.863 0.6305 -0.0755 0.1226 41992TIP3 H182550 10.074 0.553 8.944 -1.6143 -0.5324 1.5344 41992TIP3 H282551 10.058 0.489 8.808 2.2472 0.3083 0.5527 41993TIP3 OH282552 10.419 11.055 1.946 -0.8127 -0.6934 -0.1339 41993TIP3 H182553 10.510 11.027 1.941 -0.6403 -0.1652 -0.0510 41993TIP3 H282554 10.408 11.114 1.872 -1.1171 -0.8373 -0.2047 41994TIP3 OH282555 0.342 5.634 0.507 0.0879 -0.0378 -0.1548 41994TIP3 H182556 0.399 5.597 0.440 1.0158 0.6950 0.2115 41994TIP3 H282557 0.347 5.572 0.580 1.2599 0.5286 0.2741 41995TIP3 OH282558 4.272 4.068 4.351 0.0666 -0.3073 0.6296 41995TIP3 H182559 4.296 4.097 4.263 -0.4017 -0.7453 0.3525 41995TIP3 H282560 4.194 4.119 4.373 1.3592 1.3369 1.6516 41996TIP3 OH282561 10.562 5.918 2.651 0.3661 -0.3662 -0.3438 41996TIP3 H182562 10.558 5.927 2.746 -0.2779 0.9915 -0.4769 41996TIP3 H282563 10.476 5.882 2.627 0.9018 -1.6960 -0.3355 41997TIP3 OH282564 11.446 0.353 3.285 0.3872 -0.1047 -0.5544 41997TIP3 H182565 11.498 0.387 3.212 0.0548 0.7143 -0.4217 41997TIP3 H282566 11.501 0.366 3.362 0.7422 -0.9795 -0.6469 41998TIP3 OH282567 3.831 2.310 5.102 -0.7062 0.0664 -0.2183 41998TIP3 H182568 3.875 2.293 5.185 -1.9118 0.3069 0.4923 41998TIP3 H282569 3.801 2.224 5.072 2.4896 -0.5694 -2.1011 41999TIP3 OH282570 8.417 0.776 2.008 0.7658 -0.0874 0.1149 41999TIP3 H182571 8.416 0.746 1.917 -0.0477 0.9877 -0.2530 41999TIP3 H282572 8.452 0.864 2.004 -0.0656 0.2900 0.7227 42000TIP3 OH282573 10.984 7.771 4.185 -0.1665 0.0189 0.2413 42000TIP3 H182574 11.059 7.713 4.178 -0.6695 -0.5846 -0.2199 42000TIP3 H282575 10.909 7.713 4.196 -0.6998 0.5589 -0.3981 42001TIP3 OH282576 3.911 10.848 3.266 0.0399 0.8495 -0.4923 42001TIP3 H182577 4.001 10.873 3.288 0.5352 -0.2956 -1.1226 42001TIP3 H282578 3.883 10.915 3.203 0.7160 0.8144 -0.8452 42002TIP3 OH282579 2.408 6.363 4.011 0.3660 -0.2626 0.1589 42002TIP3 H182580 2.467 6.294 4.040 0.5342 -0.6142 -0.9866 42002TIP3 H282581 2.370 6.397 4.092 2.4326 0.2618 0.9657 42003TIP3 OH282582 0.662 9.008 4.279 -0.3232 0.5245 -0.4576 42003TIP3 H182583 0.756 9.027 4.275 -0.3329 0.6076 -0.3159 42003TIP3 H282584 0.629 9.066 4.348 -0.0135 -1.3735 1.3824 42004TIP3 OH282585 2.422 10.042 2.010 -0.1289 -1.0315 0.1413 42004TIP3 H182586 2.425 10.098 1.932 0.0711 2.4114 2.3895 42004TIP3 H282587 2.513 10.016 2.024 0.1677 0.0354 0.2995 42005TIP3 OH282588 6.181 6.741 13.182 0.4830 0.1301 -0.1141 42005TIP3 H182589 6.168 6.682 13.108 0.6148 -1.0246 0.7397 42005TIP3 H282590 6.252 6.799 13.155 0.6953 -0.4321 -0.7898 42006TIP3 OH282591 9.433 11.501 13.169 -0.0059 -0.0602 0.4478 42006TIP3 H182592 9.399 11.528 13.083 -0.4136 0.3883 0.7467 42006TIP3 H282593 9.375 11.429 13.195 0.6449 -0.7738 -0.0289 42007TIP3 OH282594 1.534 5.111 0.520 0.3051 0.1444 -0.4547 42007TIP3 H182595 1.460 5.077 0.570 1.9555 -0.8315 1.4619 42007TIP3 H282596 1.504 5.196 0.487 -1.3949 0.1088 0.8921 42008TIP3 OH282597 10.542 8.093 3.199 0.0513 -0.0610 -0.3196 42008TIP3 H182598 10.624 8.142 3.191 0.6387 -1.0724 -0.7575 42008TIP3 H282599 10.501 8.101 3.113 -0.8311 1.2853 0.1942 42009TIP3 OH282600 3.126 10.442 11.300 0.4828 -0.0601 -0.0229 42009TIP3 H182601 3.058 10.399 11.353 1.1844 -0.1639 0.8266 42009TIP3 H282602 3.166 10.371 11.251 -0.2391 0.0504 -0.7990 42010TIP3 OH282603 3.033 0.207 0.246 0.3869 0.3656 0.5816 42010TIP3 H182604 3.035 0.128 0.299 -1.4865 0.0900 0.2935 42010TIP3 H282605 2.961 0.259 0.282 -0.6793 0.3431 -1.4066 42011TIP3 OH282606 5.342 1.530 3.588 0.3979 -0.6065 -0.0200 42011TIP3 H182607 5.387 1.605 3.550 -0.4363 0.4557 0.9974 42011TIP3 H282608 5.263 1.520 3.535 -0.4283 0.4552 0.9331 42012TIP3 OH282609 4.392 3.777 12.487 0.5947 0.1306 -0.1475 42012TIP3 H182610 4.329 3.750 12.554 1.1604 -1.8723 -0.3475 42012TIP3 H282611 4.338 3.805 12.413 -0.0510 -0.5206 0.0672 42013TIP3 OH282612 0.333 5.751 2.194 -0.1378 -0.1888 -0.0611 42013TIP3 H182613 0.314 5.829 2.246 -2.6595 -1.1713 0.6416 42013TIP3 H282614 0.412 5.773 2.145 0.2832 2.0924 1.5091 42014TIP3 OH282615 9.110 9.592 0.873 -0.5877 -0.6970 -0.2815 42014TIP3 H182616 9.167 9.667 0.858 -2.2329 0.1415 -2.8930 42014TIP3 H282617 9.042 9.624 0.932 -1.2323 -0.1284 -1.3139 42015TIP3 OH282618 11.547 6.819 2.515 0.3204 0.0538 0.5630 42015TIP3 H182619 11.577 6.901 2.477 1.1239 -0.6208 -0.3180 42015TIP3 H282620 11.476 6.844 2.574 0.1644 1.3122 -0.1309 42016TIP3 OH282621 1.556 3.138 4.517 0.2410 0.1401 -0.1390 42016TIP3 H182622 1.562 3.193 4.439 -0.7769 2.5160 1.3302 42016TIP3 H282623 1.466 3.148 4.546 0.4867 -1.0308 1.1219 42017TIP3 OH282624 6.629 9.213 2.451 -0.5220 0.4801 0.3368 42017TIP3 H182625 6.579 9.211 2.533 -2.5611 -4.1035 -0.7245 42017TIP3 H282626 6.711 9.167 2.470 0.2901 1.8974 0.3998 42018TIP3 OH282627 2.019 11.196 3.060 -0.3303 -0.8169 0.2652 42018TIP3 H182628 2.050 11.111 3.029 -0.6443 -1.3514 1.3786 42018TIP3 H282629 2.026 11.191 3.155 1.6899 1.1936 0.3043 42019TIP3 OH282630 6.513 2.327 1.881 -0.0776 0.5051 -0.4509 42019TIP3 H182631 6.512 2.316 1.786 -0.1331 -1.5663 -0.2500 42019TIP3 H282632 6.463 2.253 1.915 2.4742 -0.5783 1.3054 42020TIP3 OH282633 1.213 11.402 3.311 -0.1264 -0.0011 -0.1309 42020TIP3 H182634 1.196 11.423 3.219 0.5940 0.9850 -0.0518 42020TIP3 H282635 1.299 11.360 3.310 0.6986 1.6130 0.2697 42021TIP3 OH282636 0.273 2.054 0.607 0.4049 -0.2848 -1.0387 42021TIP3 H182637 0.320 2.137 0.596 -0.5065 0.3856 -0.0620 42021TIP3 H282638 0.206 2.055 0.539 -0.8686 0.7149 0.1866 42022TIP3 OH282639 1.557 1.890 3.403 0.1452 -0.4358 -0.3912 42022TIP3 H182640 1.521 1.905 3.490 1.1800 -0.2670 0.0192 42022TIP3 H282641 1.527 1.965 3.352 0.7257 0.2142 0.2048 42023TIP3 OH282642 10.892 7.313 4.348 0.0358 0.3592 0.2151 42023TIP3 H182643 10.800 7.319 4.323 -0.0836 0.2452 0.6248 42023TIP3 H282644 10.900 7.228 4.391 0.7336 -0.4746 -1.4683 42024TIP3 OH282645 0.402 9.669 12.217 -0.0725 -0.0759 0.3423 42024TIP3 H182646 0.341 9.623 12.160 -0.2345 -0.8681 1.1228 42024TIP3 H282647 0.418 9.753 12.174 -0.9356 -0.2689 -0.3713 42025TIP3 OH282648 4.332 11.398 4.373 -0.1143 0.2964 -0.0482 42025TIP3 H182649 4.408 11.402 4.431 0.2874 -0.1053 -0.5498 42025TIP3 H282650 4.351 11.460 4.303 0.6813 -1.2755 -1.2765 42026TIP3 OH282651 5.661 7.812 1.722 -0.1788 0.1137 -0.1196 42026TIP3 H182652 5.610 7.801 1.642 1.7533 2.0652 -1.7768 42026TIP3 H282653 5.698 7.726 1.739 -0.5658 -0.3293 -1.3968 42027TIP3 OH282654 1.137 5.049 1.822 -0.4862 -0.2587 -0.1760 42027TIP3 H182655 1.192 5.105 1.767 1.3360 -1.5178 0.2712 42027TIP3 H282656 1.198 5.004 1.880 -2.2806 0.5164 2.5010 42028TIP3 OH282657 9.530 0.369 3.949 0.2523 -0.2069 0.6426 42028TIP3 H182658 9.504 0.446 3.898 2.0031 -0.1998 -0.3184 42028TIP3 H282659 9.450 0.318 3.957 -0.8928 1.5519 1.0539 42029TIP3 OH282660 7.886 2.274 11.144 -0.2394 0.4930 0.1603 42029TIP3 H182661 7.877 2.233 11.230 -0.5068 -0.4249 -0.2919 42029TIP3 H282662 7.796 2.289 11.114 -0.2211 -1.3408 -0.9405 42030TIP3 OH282663 4.134 8.643 3.629 0.2591 -0.1423 -0.5851 42030TIP3 H182664 4.084 8.614 3.706 -0.5934 1.5883 -0.4405 42030TIP3 H282665 4.134 8.567 3.571 -2.9609 -0.1291 -0.7845 42031TIP3 OH282666 5.119 7.055 4.275 0.4899 -0.1125 -0.2363 42031TIP3 H182667 5.044 7.098 4.316 -0.3067 -1.0911 -0.6248 42031TIP3 H282668 5.194 7.107 4.302 -0.1456 0.0034 1.4287 42032TIP3 OH282669 4.023 0.953 12.026 -0.4774 -1.0381 0.2266 42032TIP3 H182670 4.037 0.922 11.937 0.0244 -2.3455 0.7296 42032TIP3 H282671 4.088 0.905 12.078 -0.7844 -0.3222 1.2977 42033TIP3 OH282672 9.746 1.529 13.163 0.2922 -0.0259 -0.3338 42033TIP3 H182673 9.750 1.434 13.175 -0.8308 -0.0067 0.3219 42033TIP3 H282674 9.665 1.543 13.113 -1.0195 0.7595 1.8895 42034TIP3 OH282675 3.297 9.276 4.407 0.2543 0.1755 -0.3596 42034TIP3 H182676 3.363 9.299 4.472 0.0961 -2.1254 0.7351 42034TIP3 H282677 3.283 9.182 4.419 -2.6169 0.3985 -1.0866 42035TIP3 OH282678 8.301 6.434 12.078 0.0176 -0.2930 0.4291 42035TIP3 H182679 8.319 6.488 12.156 0.6948 0.3335 -0.1433 42035TIP3 H282680 8.383 6.387 12.063 0.9061 1.7191 -1.5393 42036TIP3 OH282681 8.496 6.237 12.052 -0.6796 -0.0915 -0.2058 42036TIP3 H182682 8.490 6.189 11.969 0.2400 0.7156 -0.7615 42036TIP3 H282683 8.492 6.170 12.119 -0.1091 -0.8940 -0.9489 42037TIP3 OH282684 9.487 10.744 2.535 -0.0979 -0.4318 -0.4169 42037TIP3 H182685 9.460 10.835 2.520 -0.0958 -0.6326 -1.7698 42037TIP3 H282686 9.483 10.733 2.630 1.8643 1.6096 0.0040 42038TIP3 OH282687 6.496 8.679 0.312 -0.4200 0.0576 0.0306 42038TIP3 H182688 6.480 8.598 0.265 0.4393 0.5737 -1.1887 42038TIP3 H282689 6.568 8.659 0.372 0.3923 0.1396 -0.8985 42039TIP3 OH282690 2.953 8.590 2.712 -0.2158 0.5984 0.0697 42039TIP3 H182691 2.958 8.684 2.693 1.5345 0.4437 -0.4500 42039TIP3 H282692 3.000 8.580 2.795 2.3167 -0.1167 -1.3216 42040TIP3 OH282693 9.694 0.977 9.735 -1.3570 -0.1777 0.3441 42040TIP3 H182694 9.643 1.019 9.805 -1.4553 -0.8847 0.7018 42040TIP3 H282695 9.712 1.048 9.673 0.1228 0.8579 1.8609 42041TIP3 OH282696 7.845 4.483 13.178 0.8358 0.3297 0.1342 42041TIP3 H182697 7.808 4.571 13.183 0.4169 0.1068 1.1603 42041TIP3 H282698 7.933 4.492 13.216 1.4259 0.6187 -1.2383 42042TIP3 OH282699 9.336 6.974 1.493 -0.4631 -0.3984 0.1348 42042TIP3 H182700 9.409 6.938 1.544 -1.6151 -0.5447 1.7371 42042TIP3 H282701 9.265 6.911 1.504 -0.9247 -0.1678 -1.2719 42043TIP3 OH282702 0.957 1.438 4.941 -0.0815 0.3042 -0.2218 42043TIP3 H182703 0.980 1.416 5.032 0.3336 0.9352 -0.1684 42043TIP3 H282704 0.878 1.492 4.948 0.3365 0.9186 -0.1868 42044TIP3 OH282705 1.256 8.094 4.984 -0.0253 -0.2993 -0.3073 42044TIP3 H182706 1.225 8.184 4.974 0.7791 0.3490 2.2778 42044TIP3 H282707 1.344 8.095 4.946 -0.4218 -0.3042 -1.2526 42045TIP3 OH282708 10.791 2.079 2.461 -0.1628 0.7810 0.1985 42045TIP3 H182709 10.782 2.087 2.366 -0.9470 0.3308 0.2252 42045TIP3 H282710 10.703 2.098 2.495 -0.2812 -0.5997 0.7123 42046TIP3 OH282711 1.448 8.923 3.935 -0.4824 0.4253 -0.4253 42046TIP3 H182712 1.488 9.010 3.944 0.6016 0.2027 -2.5133 42046TIP3 H282713 1.438 8.892 4.025 -0.6222 2.5663 0.3618 42047TIP3 OH282714 1.846 4.538 4.442 0.3253 -0.7507 -0.2672 42047TIP3 H182715 1.762 4.566 4.406 -0.4363 -1.3877 0.9694 42047TIP3 H282716 1.828 4.453 4.482 0.7604 0.5031 2.8467 42048TIP3 OH282717 7.209 5.631 4.561 -0.0048 0.0976 -0.2662 42048TIP3 H182718 7.130 5.657 4.607 -1.5579 -0.8171 -2.2627 42048TIP3 H282719 7.240 5.711 4.518 -0.6338 0.1796 -0.5738 42049TIP3 OH282720 7.917 9.205 4.063 -0.1495 0.6729 0.3005 42049TIP3 H182721 7.887 9.149 4.134 -2.9546 0.3021 -1.0213 42049TIP3 H282722 7.928 9.145 3.989 0.9906 1.2936 -0.0477 42050TIP3 OH282723 9.322 5.342 11.928 -0.1768 0.0184 1.2147 42050TIP3 H182724 9.297 5.364 12.018 0.5714 1.2092 1.1514 42050TIP3 H282725 9.388 5.274 11.937 -0.3013 -0.0604 1.5499 42051TIP3 OH282726 2.080 2.550 5.467 -0.1485 -0.3179 0.5536 42051TIP3 H182727 2.161 2.515 5.429 0.8736 1.6951 0.7561 42051TIP3 H282728 2.064 2.630 5.418 -1.4712 -0.1728 1.1967 42052TIP3 OH282729 1.606 8.531 1.491 -0.3139 0.2428 -0.0856 42052TIP3 H182730 1.583 8.624 1.483 0.3091 0.4674 0.6993 42052TIP3 H282731 1.702 8.529 1.486 -0.3732 -0.6761 -3.2050 42053TIP3 OH282732 5.396 5.854 0.912 -0.0472 0.4021 0.3799 42053TIP3 H182733 5.349 5.878 0.992 -0.7293 -0.4292 0.2436 42053TIP3 H282734 5.327 5.843 0.846 0.3556 -0.6127 0.1139 42054TIP3 OH282735 2.117 8.884 4.587 0.3464 0.0605 -0.4243 42054TIP3 H182736 2.166 8.887 4.505 1.1093 0.5549 0.0353 42054TIP3 H282737 2.039 8.938 4.571 0.7788 0.6322 -0.6461 42055TIP3 OH282738 10.089 9.328 5.004 -0.5941 0.1558 0.3840 42055TIP3 H182739 10.152 9.381 5.053 -0.5502 1.3729 -0.9348 42055TIP3 H282740 10.070 9.254 5.062 -0.6959 1.6159 2.3250 42056TIP3 OH282741 2.299 8.850 4.385 -0.2078 0.1225 0.0166 42056TIP3 H182742 2.259 8.904 4.316 -0.0119 0.3679 0.0945 42056TIP3 H282743 2.392 8.847 4.362 -0.4210 -1.3294 -0.7624 42057TIP3 OH282744 10.881 10.700 3.222 0.2653 -0.6934 0.0873 42057TIP3 H182745 10.901 10.679 3.131 -1.0170 0.6682 -0.5540 42057TIP3 H282746 10.785 10.699 3.227 0.3097 -1.8467 1.7217 42058TIP3 OH282747 8.800 1.803 12.699 -0.3875 0.1367 0.5835 42058TIP3 H182748 8.718 1.803 12.749 0.3407 0.1875 1.8290 42058TIP3 H282749 8.807 1.892 12.664 -0.8767 0.1234 0.4452 42059TIP3 OH282750 0.614 8.338 2.979 -0.9987 -0.2634 0.0130 42059TIP3 H182751 0.636 8.307 2.892 -1.2895 -1.7745 0.4546 42059TIP3 H282752 0.534 8.291 3.003 -1.0592 0.3040 0.9896 42060TIP3 OH282753 3.494 2.312 2.015 -0.9622 -0.6171 -0.3229 42060TIP3 H182754 3.457 2.281 1.932 -2.4624 -0.1923 0.1542 42060TIP3 H282755 3.421 2.356 2.059 0.0771 0.0651 0.7787 42061TIP3 OH282756 3.384 0.059 2.268 -0.2915 0.2085 0.1899 42061TIP3 H182757 3.332 0.087 2.193 -0.7332 -0.2177 0.3389 42061TIP3 H282758 3.324 0.065 2.342 0.4583 1.7467 0.7122 42062TIP3 OH282759 4.776 10.410 3.802 0.1379 -0.0353 -0.3417 42062TIP3 H182760 4.851 10.393 3.859 -0.5209 0.2542 0.6261 42062TIP3 H282761 4.814 10.416 3.714 1.1127 -0.9606 -0.0165 42063TIP3 OH282762 8.453 8.989 3.318 -0.8509 -0.5006 0.2797 42063TIP3 H182763 8.377 9.046 3.305 -0.2243 -0.0331 -1.7814 42063TIP3 H282764 8.442 8.919 3.253 0.2738 -0.6484 0.2297 42064TIP3 OH282765 0.269 7.955 10.040 0.0104 0.2000 -0.0590 42064TIP3 H182766 0.322 8.033 10.025 0.1224 -0.1152 -1.3766 42064TIP3 H282767 0.320 7.904 10.103 0.5412 0.6052 -0.1504 42065TIP3 OH282768 10.575 10.061 2.874 0.0746 0.3037 0.4845 42065TIP3 H182769 10.511 10.115 2.920 1.1583 1.2844 0.8989 42065TIP3 H282770 10.649 10.054 2.935 0.3055 -0.9607 0.0995 42066TIP3 OH282771 11.435 9.656 4.497 -0.0358 0.2182 -0.4141 42066TIP3 H182772 11.391 9.691 4.575 -0.8329 -0.0360 -0.7309 42066TIP3 H282773 11.425 9.561 4.504 0.9847 0.1148 -0.2063 42067TIP3 OH282774 9.416 0.773 0.222 0.2721 -0.1544 -0.4478 42067TIP3 H182775 9.375 0.813 0.146 -0.0662 0.8257 0.2344 42067TIP3 H282776 9.347 0.770 0.289 0.5215 -1.1350 -0.2148 42068TIP3 OH282777 1.780 2.710 3.322 -0.3367 -0.0834 0.7586 42068TIP3 H182778 1.828 2.649 3.379 -0.1324 0.8310 1.5889 42068TIP3 H282779 1.845 2.738 3.258 0.4032 1.4565 2.1178 42069TIP3 OH282780 6.057 0.234 3.161 0.1859 0.4069 0.1688 42069TIP3 H182781 6.015 0.266 3.081 1.8703 1.5616 -0.3026 42069TIP3 H282782 6.150 0.246 3.146 0.7579 -2.2588 1.1083 42070TIP3 OH282783 4.941 10.843 3.610 -0.6740 0.2086 0.2943 42070TIP3 H182784 4.924 10.921 3.663 -0.6501 0.3869 0.0413 42070TIP3 H282785 4.888 10.856 3.531 -2.5779 -1.1498 1.2698 42071TIP3 OH282786 6.892 7.177 2.472 -0.7156 0.1885 -0.5101 42071TIP3 H182787 6.838 7.179 2.551 -2.2282 -0.6145 -1.4798 42071TIP3 H282788 6.860 7.101 2.424 -0.0050 0.8204 -2.0140 42072TIP3 OH282789 9.648 1.036 0.240 -0.5945 -0.0698 -0.2461 42072TIP3 H182790 9.607 1.115 0.205 -0.4568 -0.2317 -0.7801 42072TIP3 H282791 9.574 0.977 0.259 -0.6740 0.0471 -0.1881 42073TIP3 OH282792 0.514 4.788 4.444 -0.9231 0.2322 -0.0868 42073TIP3 H182793 0.514 4.859 4.508 -1.4877 1.6381 -1.5650 42073TIP3 H282794 0.492 4.710 4.494 1.4311 0.7436 1.9149 42074TIP3 OH282795 6.752 9.153 4.497 0.0803 0.2734 -0.1400 42074TIP3 H182796 6.799 9.119 4.573 0.1262 -0.3707 -0.4516 42074TIP3 H282797 6.720 9.239 4.525 -2.0493 -0.9353 1.5047 42075TIP3 OH282798 10.969 4.473 2.114 0.0379 0.1387 0.0450 42075TIP3 H182799 10.968 4.458 2.208 -0.5052 0.5417 0.1107 42075TIP3 H282800 10.993 4.565 2.104 -2.4129 0.8553 -0.0652 42076TIP3 OH282801 8.912 4.096 1.641 -0.1299 -0.4503 -0.1295 42076TIP3 H182802 8.903 4.184 1.604 1.6373 0.1156 0.6868 42076TIP3 H282803 8.847 4.044 1.594 -0.2472 0.9706 -1.6429 42077TIP3 OH282804 8.960 0.937 11.595 0.1771 -0.6620 -0.7703 42077TIP3 H182805 8.883 0.991 11.616 -0.0433 -1.1145 -0.3793 42077TIP3 H282806 9.033 0.998 11.598 -0.1158 -0.3063 -0.7128 42078TIP3 OH282807 0.508 6.298 2.511 -0.3328 0.0312 0.1130 42078TIP3 H182808 0.425 6.274 2.552 -0.3980 0.7349 0.4193 42078TIP3 H282809 0.575 6.271 2.574 -0.3720 0.0745 0.1736 42079TIP3 OH282810 3.302 8.309 0.453 0.0900 -0.1729 -0.0287 42079TIP3 H182811 3.232 8.354 0.407 -0.4036 -0.4498 0.4461 42079TIP3 H282812 3.305 8.222 0.414 1.0755 0.2598 -0.9782 42080TIP3 OH282813 9.502 3.548 10.905 -0.0100 0.1271 0.9777 42080TIP3 H182814 9.453 3.470 10.879 -3.0250 1.3991 2.3315 42080TIP3 H282815 9.462 3.619 10.854 1.7695 1.0249 0.7443 42081TIP3 OH282816 9.499 3.154 3.051 -0.1390 0.0540 0.2375 42081TIP3 H182817 9.477 3.229 3.107 -0.5308 0.1427 -0.0326 42081TIP3 H282818 9.448 3.167 2.972 0.0435 -0.3299 0.0528 42082TIP3 OH282819 1.133 10.472 0.356 0.4298 0.0431 -0.5333 42082TIP3 H182820 1.147 10.389 0.403 -0.1142 0.4607 0.3828 42082TIP3 H282821 1.208 10.479 0.297 0.9751 -0.6398 0.0688 42083TIP3 OH282822 3.611 7.371 3.820 -0.0147 0.3127 0.2353 42083TIP3 H182823 3.568 7.330 3.745 0.7576 0.4055 -0.2711 42083TIP3 H282824 3.547 7.364 3.891 -1.3676 1.5305 -0.7897 42084TIP3 OH282825 10.723 8.616 10.585 -0.2201 -0.0782 0.6508 42084TIP3 H182826 10.735 8.583 10.496 1.2903 -1.7355 1.3849 42084TIP3 H282827 10.715 8.537 10.639 -0.0883 0.8447 2.0889 42085TIP3 OH282828 4.651 8.563 13.145 -0.2839 1.0228 -0.4904 42085TIP3 H182829 4.707 8.635 13.175 -0.4645 1.4008 -1.0416 42085TIP3 H282830 4.592 8.547 13.219 0.6505 0.5056 0.1576 42086TIP3 OH282831 7.001 5.364 13.260 -0.1812 0.1561 -0.7678 42086TIP3 H182832 7.036 5.310 13.331 1.8591 0.5844 -1.3737 42086TIP3 H282833 6.907 5.372 13.279 0.3202 0.4090 1.9699 42087TIP3 OH282834 2.185 3.333 3.518 -0.4181 -0.1528 0.5297 42087TIP3 H182835 2.164 3.280 3.595 1.2379 -0.7843 0.5692 42087TIP3 H282836 2.101 3.341 3.472 -1.3126 -0.2884 2.0466 42088TIP3 OH282837 8.023 6.277 11.427 0.1102 -0.4494 0.3831 42088TIP3 H182838 8.090 6.266 11.495 -0.5219 0.5423 1.2056 42088TIP3 H282839 7.980 6.191 11.423 0.0493 -0.4874 1.3828 42089TIP3 OH282840 6.614 10.881 2.008 -0.1474 0.2118 0.3304 42089TIP3 H182841 6.636 10.831 1.929 -0.2744 -0.6127 0.8092 42089TIP3 H282842 6.557 10.951 1.977 -0.1101 -0.0430 -0.3268 42090TIP3 OH282843 6.741 2.540 0.093 -0.2186 0.2716 -0.3854 42090TIP3 H182844 6.757 2.588 0.174 1.5003 -2.3334 1.0033 42090TIP3 H282845 6.817 2.560 0.038 0.1558 -0.2562 -0.0774 42091TIP3 OH282846 4.718 5.889 0.716 -0.5751 0.1207 0.2234 42091TIP3 H182847 4.782 5.864 0.782 -0.2091 -0.6289 -0.3941 42091TIP3 H282848 4.709 5.984 0.725 1.8889 0.5106 -0.7704 42092TIP3 OH282849 1.634 6.318 0.226 -0.1332 0.4530 0.3717 42092TIP3 H182850 1.598 6.375 0.158 -1.3165 -0.5155 0.1466 42092TIP3 H282851 1.574 6.243 0.229 1.5867 -0.9991 0.3707 42093TIP3 OH282852 11.289 4.238 2.439 -0.1076 -0.2209 0.1538 42093TIP3 H182853 11.319 4.147 2.432 2.0342 0.2019 2.4162 42093TIP3 H282854 11.251 4.257 2.353 -1.7029 -3.5644 -0.0393 42094TIP3 OH282855 0.284 10.959 1.242 0.2718 0.2809 -0.2045 42094TIP3 H182856 0.248 10.876 1.272 -1.2515 2.0368 3.5004 42094TIP3 H282857 0.208 11.008 1.211 0.9468 0.7993 -1.0796 42095TIP3 OH282858 11.424 7.792 12.691 -0.2257 -0.0443 0.3128 42095TIP3 H182859 11.418 7.886 12.672 1.4420 0.0708 0.2237 42095TIP3 H282860 11.351 7.776 12.752 0.2874 1.6123 1.4446 42096TIP3 OH282861 4.504 6.680 3.558 0.3970 -0.4278 -0.3700 42096TIP3 H182862 4.544 6.702 3.475 1.2359 -0.8177 -0.0804 42096TIP3 H282863 4.577 6.661 3.616 -0.2021 -1.1884 0.1632 42097TIP3 OH282864 9.872 8.178 1.643 0.0716 -0.4205 0.3503 42097TIP3 H182865 9.796 8.189 1.700 -0.8122 -0.0514 -0.8359 42097TIP3 H282866 9.856 8.239 1.571 0.1136 -2.2997 -1.3375 42098TIP3 OH282867 0.374 2.831 4.194 0.4971 -0.3407 -0.6882 42098TIP3 H182868 0.435 2.793 4.258 0.5353 -0.2612 -0.6780 42098TIP3 H282869 0.337 2.755 4.149 0.5286 -0.3937 -0.6254 42099TIP3 OH282870 10.542 11.404 2.913 0.0665 0.1660 -0.4893 42099TIP3 H182871 10.599 11.368 2.981 -2.5566 0.9119 2.3428 42099TIP3 H282872 10.525 11.494 2.941 -2.3338 0.0246 -1.2477 42100TIP3 OH282873 3.096 11.538 3.826 0.3037 0.4070 0.7577 42100TIP3 H182874 3.105 11.447 3.798 1.6847 0.6216 0.4303 42100TIP3 H282875 3.002 11.549 3.841 0.2537 -1.5101 2.3226 42101TIP3 OH282876 0.176 0.166 4.516 0.1434 -0.0102 -0.1370 42101TIP3 H182877 0.232 0.089 4.511 0.6000 0.1346 1.7738 42101TIP3 H282878 0.087 0.132 4.503 0.1608 -1.2024 2.3383 42102TIP3 OH282879 3.578 1.371 4.013 0.5158 -0.3288 0.3449 42102TIP3 H182880 3.502 1.368 4.072 0.2580 -2.4331 -0.0163 42102TIP3 H282881 3.634 1.438 4.050 -0.9258 0.3710 1.3730 42103TIP3 OH282882 9.986 4.432 13.564 -0.2745 -0.2546 0.5575 42103TIP3 H182883 9.891 4.438 13.567 -0.4806 -1.0524 -2.0597 42103TIP3 H282884 10.006 4.339 13.572 0.0578 -0.4074 -1.4687 42104TIP3 OH282885 2.574 10.531 3.459 -0.0991 -0.3390 0.2052 42104TIP3 H182886 2.521 10.608 3.477 0.0066 -0.3888 0.7428 42104TIP3 H282887 2.585 10.531 3.364 -2.6327 -1.3350 -0.1755 42105TIP3 OH282888 4.921 9.149 4.590 0.0993 -0.1899 0.8015 42105TIP3 H182889 4.834 9.129 4.556 -0.0435 0.2267 0.9164 42105TIP3 H282890 4.977 9.079 4.555 -0.5635 -1.3757 2.0040 42106TIP3 OH282891 7.177 3.381 1.338 -0.0633 0.0269 0.0468 42106TIP3 H182892 7.230 3.455 1.367 0.2779 0.2925 -1.2132 42106TIP3 H282893 7.135 3.350 1.418 1.5833 0.1220 1.0040 42107TIP3 OH282894 6.646 6.426 4.113 0.3219 0.1953 0.4158 42107TIP3 H182895 6.669 6.334 4.124 1.6517 0.7357 2.7125 42107TIP3 H282896 6.694 6.453 4.035 0.0543 -0.9939 -0.1863 42108TIP3 OH282897 4.395 0.363 0.990 0.4591 -0.0988 -0.0085 42108TIP3 H182898 4.452 0.364 1.067 0.8368 -0.2219 -0.2771 42108TIP3 H282899 4.386 0.455 0.965 1.9471 -0.1805 -0.9634 42109TIP3 OH282900 0.315 7.487 1.987 0.0221 0.1711 0.2607 42109TIP3 H182901 0.243 7.455 1.933 0.5454 0.4274 -0.6154 42109TIP3 H282902 0.364 7.408 2.011 0.5022 0.1672 -0.7049 42110TIP3 OH282903 4.920 7.268 3.933 0.2685 0.1415 0.5534 42110TIP3 H182904 4.983 7.338 3.914 0.9934 -0.4227 0.8168 42110TIP3 H282905 4.879 7.295 4.015 -0.4208 0.9095 -0.0338 42111TIP3 OH282906 11.299 1.642 3.914 0.2803 -0.9154 -0.0398 42111TIP3 H182907 11.223 1.587 3.932 0.2939 -1.2271 -0.8773 42111TIP3 H282908 11.267 1.708 3.853 0.3923 -0.2938 0.5590 42112TIP3 OH282909 4.867 1.305 10.818 0.3395 -0.5426 0.0787 42112TIP3 H182910 4.823 1.390 10.822 0.5586 -0.4137 -0.1908 42112TIP3 H282911 4.796 1.241 10.812 0.1988 -0.2962 -1.0673 42113TIP3 OH282912 9.752 5.347 2.326 0.4443 0.4950 -0.1727 42113TIP3 H182913 9.667 5.390 2.320 0.8269 1.0823 -1.6935 42113TIP3 H282914 9.741 5.283 2.396 -0.6901 1.8068 0.9148 42114TIP3 OH282915 -0.006 8.324 4.932 0.0969 -0.6497 0.3408 42114TIP3 H182916 -0.037 8.247 4.884 0.3870 -0.7092 0.2523 42114TIP3 H282917 0.076 8.348 4.890 0.0893 -0.3871 0.4709 42115TIP3 OH282918 1.731 0.625 4.044 -0.0783 -0.3060 0.8006 42115TIP3 H182919 1.726 0.531 4.055 0.7529 -0.4562 0.0199 42115TIP3 H282920 1.655 0.647 3.989 0.8937 -0.8531 -0.8499 42116TIP3 OH282921 0.115 8.702 3.734 -0.1444 -0.2329 0.2858 42116TIP3 H182922 0.109 8.694 3.830 0.0964 -1.4832 0.2168 42116TIP3 H282923 0.043 8.760 3.710 -0.4816 -0.2639 1.1831 42117TIP3 OH282924 9.395 9.722 0.583 0.1744 -0.2286 0.1057 42117TIP3 H182925 9.483 9.758 0.591 -0.4762 1.7119 -0.7596 42117TIP3 H282926 9.408 9.628 0.571 2.1343 0.0672 -0.3565 42118TIP3 OH282927 8.573 7.037 1.323 0.2364 0.1345 0.0552 42118TIP3 H182928 8.631 7.059 1.251 0.1848 1.8780 0.5045 42118TIP3 H282929 8.504 6.984 1.283 1.0550 -0.2680 -0.8504 42119TIP3 OH282930 6.829 5.573 0.403 -1.2019 -0.0501 -0.5056 42119TIP3 H182931 6.772 5.555 0.328 -0.3388 0.2733 -1.2518 42119TIP3 H282932 6.830 5.491 0.452 -1.4339 -0.4068 -1.0833 42120TIP3 OH282933 11.461 10.176 5.158 -0.3404 0.1845 -0.4359 42120TIP3 H182934 11.524 10.165 5.229 -1.0976 3.0192 0.8319 42120TIP3 H282935 11.515 10.176 5.078 1.3089 2.2153 0.5788 42121TIP3 OH282936 10.882 1.961 4.488 0.3488 0.2224 0.1000 42121TIP3 H182937 10.873 2.043 4.536 -1.3338 -0.4112 0.9366 42121TIP3 H282938 10.970 1.931 4.510 0.2772 0.8509 1.3464 42122TIP3 OH282939 10.407 3.469 12.836 0.5433 -0.1880 -0.2327 42122TIP3 H182940 10.355 3.395 12.868 -1.3916 0.2394 -2.2063 42122TIP3 H282941 10.392 3.538 12.900 -1.3359 -0.0949 -0.7367 42123TIP3 OH282942 1.110 9.474 4.307 0.0292 0.1187 -0.1557 42123TIP3 H182943 1.027 9.442 4.272 -0.2149 -0.7590 1.1617 42123TIP3 H282944 1.170 9.473 4.232 -0.3537 -2.0883 -0.4989 42124TIP3 OH282945 0.727 11.203 13.170 -0.5061 -0.0238 0.2175 42124TIP3 H182946 0.656 11.145 13.145 -1.2622 0.0545 2.0527 42124TIP3 H282947 0.786 11.203 13.094 -1.7778 -1.1274 -0.8138 42125TIP3 OH282948 4.861 7.050 0.855 -0.0963 0.0321 0.0498 42125TIP3 H182949 4.913 6.970 0.865 2.7460 1.7139 -0.0675 42125TIP3 H282950 4.861 7.067 0.761 -1.5477 -0.3165 -0.0300 42126TIP3 OH282951 1.990 3.894 3.259 0.0968 0.1566 -0.1133 42126TIP3 H182952 1.947 3.863 3.339 0.9431 -0.2649 0.1972 42126TIP3 H282953 2.083 3.875 3.273 0.1914 -0.5827 -1.4842 42127TIP3 OH282954 2.105 2.057 1.298 -0.2505 -0.1077 -0.0461 42127TIP3 H182955 2.030 2.032 1.245 0.1415 -0.2287 -0.5449 42127TIP3 H282956 2.180 2.017 1.255 -0.0817 -1.4754 1.4212 42128TIP3 OH282957 6.469 9.901 11.383 -0.2992 0.1215 -0.1401 42128TIP3 H182958 6.543 9.877 11.438 1.4918 0.3888 -2.2497 42128TIP3 H282959 6.433 9.980 11.424 0.5768 -0.0346 0.9677 42129TIP3 OH282960 1.377 1.248 1.941 0.2405 -0.7583 0.5712 42129TIP3 H182961 1.293 1.203 1.930 0.5503 -1.4690 1.0632 42129TIP3 H282962 1.442 1.178 1.942 0.5510 -0.5449 3.5417 42130TIP3 OH282963 0.790 2.411 1.939 -0.1422 0.0291 0.2931 42130TIP3 H182964 0.825 2.424 2.027 -2.7696 1.7072 1.1947 42130TIP3 H282965 0.822 2.325 1.913 3.5916 0.8992 1.4036 42131TIP3 OH282966 7.378 2.673 3.885 -0.1773 0.0400 -0.6116 42131TIP3 H182967 7.301 2.722 3.914 -0.4724 -0.7098 -0.1094 42131TIP3 H282968 7.349 2.582 3.881 1.7235 -1.0316 3.8481 42132TIP3 OH282969 8.165 8.440 4.092 -0.0378 0.2174 -0.2133 42132TIP3 H182970 8.191 8.530 4.110 -0.9506 0.3209 0.6956 42132TIP3 H282971 8.160 8.399 4.179 0.5879 -0.7787 -0.6274 42133TIP3 OH282972 9.284 2.133 13.179 -0.5039 0.5259 0.2309 42133TIP3 H182973 9.255 2.049 13.215 2.6713 -0.9516 -0.3504 42133TIP3 H282974 9.222 2.151 13.108 -1.0304 -1.5679 0.0754 42134TIP3 OH282975 6.530 3.341 0.496 0.0693 -0.2495 0.3855 42134TIP3 H182976 6.616 3.303 0.478 -0.9803 -2.5463 -0.1455 42134TIP3 H282977 6.468 3.282 0.454 -1.8386 0.9513 1.3456 42135TIP3 OH282978 1.829 7.745 4.017 -0.1522 -0.2073 -0.2300 42135TIP3 H182979 1.782 7.802 4.077 -0.2707 -0.6833 0.1331 42135TIP3 H282980 1.910 7.724 4.062 0.6668 1.0050 -1.0517 42136TIP3 OH282981 6.782 7.321 3.837 0.2360 -0.5406 -0.2686 42136TIP3 H182982 6.850 7.385 3.817 1.1314 -1.5618 -0.5724 42136TIP3 H282983 6.705 7.374 3.859 1.4855 0.6799 1.4294 42137TIP3 OH282984 8.796 8.289 0.477 0.0049 0.0339 -0.5433 42137TIP3 H182985 8.774 8.324 0.391 0.8602 1.0956 -0.3383 42137TIP3 H282986 8.772 8.358 0.539 -2.9751 -1.6233 0.3751 42138TIP3 OH282987 5.684 6.491 4.047 -0.4333 0.0973 0.4047 42138TIP3 H182988 5.700 6.572 4.095 0.1824 0.9083 -1.0938 42138TIP3 H282989 5.757 6.434 4.071 -0.6435 0.1284 1.1434 42139TIP3 OH282990 1.504 9.732 4.160 -0.0685 -0.0703 -0.1401 42139TIP3 H182991 1.533 9.736 4.068 2.0797 -0.4593 0.4728 42139TIP3 H282992 1.444 9.658 4.163 1.3668 -1.3152 -0.8781 42140TIP3 OH282993 1.724 7.963 4.170 0.1980 -0.0755 -0.3477 42140TIP3 H182994 1.703 8.054 4.148 -1.2481 -0.3933 -0.4294 42140TIP3 H282995 1.638 7.920 4.175 0.9015 -1.6791 -1.3651 42141TIP3 OH282996 0.454 7.162 4.287 -0.4320 0.0774 0.1615 42141TIP3 H182997 0.390 7.181 4.356 -1.4415 -0.1613 -0.6894 42141TIP3 H282998 0.456 7.066 4.281 0.6867 0.0412 0.7877 42142TIP3 OH282999 4.217 10.108 2.958 -0.4627 0.0098 0.8428 42142TIP3 H183000 4.142 10.067 2.915 -0.2032 -0.4542 0.8241 42142TIP3 H283001 4.247 10.043 3.021 -1.3551 1.0172 2.3503 42143TIP3 OH283002 4.967 11.371 0.521 0.3646 0.2651 0.2155 42143TIP3 H183003 5.022 11.344 0.447 -1.1410 0.6939 -1.1291 42143TIP3 H283004 4.962 11.293 0.577 1.2486 -0.1849 -0.3112 42144TIP3 OH283005 0.577 8.744 4.326 -0.3504 0.2110 -0.3299 42144TIP3 H183006 0.618 8.831 4.321 1.2489 -0.4653 0.1821 42144TIP3 H283007 0.552 8.724 4.236 1.8687 0.0526 -0.9668 42145TIP3 OH283008 1.348 7.924 4.502 -0.1153 -0.1828 0.9272 42145TIP3 H183009 1.293 7.943 4.426 -0.5464 0.6718 1.4398 42145TIP3 H283010 1.425 7.981 4.492 -0.2532 0.0592 1.2083 42146TIP3 OH283011 5.776 4.221 5.388 0.5013 -0.2165 -0.0425 42146TIP3 H183012 5.724 4.143 5.372 0.9363 -0.6640 0.6801 42146TIP3 H283013 5.853 4.190 5.435 1.2659 0.4808 -0.7997 42147TIP3 OH283014 2.767 7.760 0.232 -0.3454 0.3660 0.6608 42147TIP3 H183015 2.735 7.741 0.320 -2.8426 -0.1952 -0.2911 42147TIP3 H283016 2.725 7.843 0.209 -0.4308 0.0631 -0.3180 42148TIP3 OH283017 2.528 4.205 3.971 -0.3784 -0.2974 0.2845 42148TIP3 H183018 2.501 4.238 4.057 2.4202 -2.6872 2.3108 42148TIP3 H283019 2.447 4.181 3.928 -2.1558 3.8702 0.8099 42149TIP3 OH283020 8.570 9.550 2.434 0.0395 -0.4289 -0.0567 42149TIP3 H183021 8.539 9.622 2.379 -2.5734 0.2817 2.1354 42149TIP3 H283022 8.538 9.471 2.389 -0.5664 0.0284 -0.4412 42150TIP3 OH283023 6.301 4.665 3.698 0.2998 0.4593 -0.0551 42150TIP3 H183024 6.233 4.673 3.631 0.4578 0.1608 -0.2493 42150TIP3 H283025 6.304 4.572 3.718 -0.3010 0.6315 0.9415 42151TIP3 OH283026 0.540 1.006 0.329 0.1378 0.4836 -0.0699 42151TIP3 H183027 0.590 1.055 0.395 0.7042 -0.5885 0.3215 42151TIP3 H283028 0.480 0.951 0.380 0.2914 -0.0476 -0.4540 42152TIP3 OH283029 3.304 6.077 10.833 -0.2126 -0.5068 -0.6318 42152TIP3 H183030 3.212 6.075 10.860 0.2332 2.5605 1.6854 42152TIP3 H283031 3.351 6.032 10.904 0.3152 0.6631 -0.2209 42153TIP3 OH283032 7.274 0.292 2.703 -0.0289 -0.6357 -0.7131 42153TIP3 H183033 7.253 0.380 2.735 -1.0236 -0.6524 -1.2784 42153TIP3 H283034 7.234 0.233 2.766 0.0517 -0.6797 -0.7030 42154TIP3 OH283035 3.708 10.534 4.081 -0.5149 0.1317 -0.3093 42154TIP3 H183036 3.639 10.596 4.103 -1.1661 -0.1828 -1.4110 42154TIP3 H283037 3.662 10.451 4.065 0.0462 0.0316 -1.5242 42155TIP3 OH283038 1.374 2.040 2.957 0.1833 -0.0643 0.6081 42155TIP3 H183039 1.296 2.086 2.986 1.1537 1.7397 0.4964 42155TIP3 H283040 1.349 1.947 2.958 -1.3444 0.3040 2.3690 42156TIP3 OH283041 3.631 2.588 2.240 0.4562 -0.0375 0.4832 42156TIP3 H183042 3.570 2.608 2.168 2.5991 -0.9311 -1.7158 42156TIP3 H283043 3.583 2.525 2.294 -1.0173 0.2103 -0.4645 42157TIP3 OH283044 6.362 11.176 2.649 0.1109 0.3302 0.2195 42157TIP3 H183045 6.266 11.182 2.647 0.1774 1.6351 0.2911 42157TIP3 H283046 6.390 11.202 2.561 0.4014 0.0798 0.2365 42158TIP3 OH283047 10.912 7.399 11.557 0.5998 -0.0342 0.3343 42158TIP3 H183048 10.850 7.327 11.565 0.3107 0.1592 -0.1328 42158TIP3 H283049 10.890 7.457 11.631 -0.5593 0.6088 -0.4625 42159TIP3 OH283050 2.031 10.470 1.726 0.6215 -0.5674 -0.2195 42159TIP3 H183051 1.959 10.531 1.743 0.1910 -1.4023 1.0715 42159TIP3 H283052 2.081 10.511 1.656 0.3321 1.2564 0.5985 42160TIP3 OH283053 10.692 10.731 3.495 -0.3160 0.0150 0.4012 42160TIP3 H183054 10.604 10.747 3.530 -0.1566 -1.2176 1.4430 42160TIP3 H283055 10.694 10.780 3.413 -1.5444 1.0635 0.9548 42161TIP3 OH283056 0.263 0.723 1.070 0.3001 0.2305 -0.3748 42161TIP3 H183057 0.222 0.707 0.985 -0.3079 -0.0472 -0.0325 42161TIP3 H283058 0.266 0.637 1.111 -0.7729 0.5901 0.4925 42162TIP3 OH283059 3.320 7.195 0.588 -0.5093 -0.0577 0.0052 42162TIP3 H183060 3.358 7.263 0.532 0.4855 -0.3090 0.3605 42162TIP3 H283061 3.389 7.129 0.596 -0.9027 -0.3762 0.9234 42163TIP3 OH283062 9.225 7.682 8.817 0.6379 -0.1712 -0.2983 42163TIP3 H183063 9.224 7.640 8.732 0.7139 0.1160 -0.4438 42163TIP3 H283064 9.179 7.765 8.804 2.0020 0.5993 -0.4509 42164TIP3 OH283065 2.581 6.161 1.886 -0.4143 -0.0638 -0.2844 42164TIP3 H183066 2.587 6.255 1.901 0.2494 -0.3929 1.9211 42164TIP3 H283067 2.672 6.131 1.885 -0.5792 -0.6001 -1.8194 42165TIP3 OH283068 6.423 5.012 11.568 0.4212 0.3275 0.2911 42165TIP3 H183069 6.377 5.095 11.554 -2.0271 -1.0996 -0.6924 42165TIP3 H283070 6.400 4.986 11.657 2.3491 1.3053 1.1384 42166TIP3 OH283071 4.411 9.524 0.365 0.6827 -0.1901 -0.0093 42166TIP3 H183072 4.405 9.576 0.285 2.4230 -1.8492 -1.2997 42166TIP3 H283073 4.504 9.512 0.380 0.4226 -3.5666 -0.2831 42167TIP3 OH283074 0.732 9.315 3.999 0.0098 0.0072 -0.0858 42167TIP3 H183075 0.656 9.257 4.007 -0.4846 0.3631 -1.7878 42167TIP3 H283076 0.800 9.261 3.961 0.1600 0.0362 0.1452 42168TIP3 OH283077 3.426 1.558 12.460 0.2727 0.2438 -0.5188 42168TIP3 H183078 3.459 1.619 12.526 2.4172 -0.5579 -0.7704 42168TIP3 H283079 3.498 1.496 12.446 -1.5626 -1.9462 -0.7946 42169TIP3 OH283080 3.478 1.617 11.846 0.0052 -0.0967 -0.0906 42169TIP3 H183081 3.526 1.543 11.884 0.1188 -0.5524 -1.0841 42169TIP3 H283082 3.424 1.649 11.918 0.7082 -0.5039 0.6389 42170TIP3 OH283083 9.989 7.342 3.582 0.2142 -0.4223 0.0239 42170TIP3 H183084 10.077 7.341 3.620 -0.6480 -0.8995 2.1738 42170TIP3 H283085 9.985 7.262 3.530 0.3529 -1.6451 1.7871 42171TIP3 OH283086 4.340 0.730 2.035 0.0658 -0.2036 -0.0833 42171TIP3 H183087 4.311 0.647 1.998 -0.3872 -0.8826 1.6792 42171TIP3 H283088 4.435 0.730 2.026 0.1407 -1.3007 0.6578 42172TIP3 OH283089 0.673 3.777 1.999 0.1300 -0.4474 0.0636 42172TIP3 H183090 0.647 3.743 2.085 1.1214 0.1613 0.6233 42172TIP3 H283091 0.625 3.723 1.936 1.3699 -2.6497 0.9220 42173TIP3 OH283092 3.125 8.157 2.260 -0.3929 0.6033 0.3264 42173TIP3 H183093 3.165 8.172 2.346 -0.4380 -1.6483 0.8060 42173TIP3 H283094 3.172 8.215 2.201 0.1921 1.6048 1.7290 42174TIP3 OH283095 4.479 4.236 4.491 -0.0793 0.1421 0.5559 42174TIP3 H183096 4.430 4.255 4.572 0.8444 0.2878 1.1002 42174TIP3 H283097 4.425 4.173 4.444 -0.9667 0.5829 0.9599 42175TIP3 OH283098 3.871 11.105 9.210 -0.2068 0.1847 -0.1634 42175TIP3 H183099 3.907 11.191 9.190 0.3658 -0.2819 -1.2610 42175TIP3 H283100 3.874 11.058 9.127 0.4813 -1.2489 0.6379 42176TIP3 OH283101 11.045 3.751 4.773 0.2085 0.3929 0.1047 42176TIP3 H183102 10.955 3.781 4.787 0.0489 1.0052 -1.9540 42176TIP3 H283103 11.098 3.830 4.782 0.6437 -0.0371 1.7378 42177TIP3 OH283104 1.299 10.839 4.191 0.0605 0.3175 0.0381 42177TIP3 H183105 1.293 10.769 4.126 -2.0479 -0.1786 0.6871 42177TIP3 H283106 1.380 10.885 4.169 1.6677 -2.3920 -0.3183 42178TIP3 OH283107 3.597 10.568 10.339 0.5920 -0.4256 -0.4129 42178TIP3 H183108 3.557 10.533 10.419 1.7407 -0.8031 0.0241 42178TIP3 H283109 3.578 10.501 10.272 -0.2108 -0.1987 -0.4211 42179TIP3 OH283110 0.016 8.717 0.704 -0.2041 0.3978 0.3555 42179TIP3 H183111 0.109 8.731 0.723 -0.3477 2.6800 -0.2834 42179TIP3 H283112 0.012 8.630 0.665 1.6051 0.0884 0.7732 42180TIP3 OH283113 1.224 11.219 2.976 0.2301 1.0488 0.0906 42180TIP3 H183114 1.234 11.140 3.030 -1.5553 2.4337 2.6676 42180TIP3 H283115 1.172 11.190 2.901 -0.4920 -0.2395 1.0365 42181TIP3 OH283116 3.696 7.019 4.359 -0.7400 0.0659 -0.3470 42181TIP3 H183117 3.739 7.075 4.294 -0.4564 -0.6431 -0.7747 42181TIP3 H283118 3.703 7.068 4.441 -2.4624 1.7099 -1.1015 42182TIP3 OH283119 6.393 3.863 3.571 0.0527 -0.3346 0.2022 42182TIP3 H183120 6.403 3.869 3.476 -0.0424 0.3828 0.2299 42182TIP3 H283121 6.464 3.805 3.599 0.8886 0.4818 -0.1720 42183TIP3 OH283122 10.265 9.578 4.694 -0.2306 -0.4865 0.4693 42183TIP3 H183123 10.262 9.518 4.768 0.4489 -0.4162 0.5617 42183TIP3 H283124 10.201 9.646 4.715 -1.2334 -1.3159 0.2263 42184TIP3 OH283125 0.356 6.544 9.795 0.2203 0.2417 -0.7009 42184TIP3 H183126 0.430 6.562 9.737 1.1986 0.5121 0.5869 42184TIP3 H283127 0.380 6.463 9.841 0.0589 0.7013 0.2277 42185TIP3 OH283128 1.954 0.857 13.343 0.4590 0.0530 0.1044 42185TIP3 H183129 2.002 0.939 13.341 0.0565 0.2886 -1.1516 42185TIP3 H283130 2.009 0.796 13.293 -0.1315 0.0898 -0.6014 42186TIP3 OH283131 2.858 10.385 11.402 -0.1415 0.0656 -0.2762 42186TIP3 H183132 2.836 10.450 11.335 -1.0201 2.6208 2.2796 42186TIP3 H283133 2.796 10.313 11.386 -1.3932 1.2859 -1.2468 42187TIP3 OH283134 3.493 2.958 12.120 0.4826 0.3709 0.2627 42187TIP3 H183135 3.507 2.865 12.101 1.4144 0.4817 0.3246 42187TIP3 H283136 3.429 2.987 12.056 2.0452 0.2726 -1.4204 42188TIP3 OH283137 8.828 7.965 3.708 0.7500 -0.1294 0.1722 42188TIP3 H183138 8.794 7.876 3.716 1.5714 -0.4355 0.4301 42188TIP3 H283139 8.779 8.016 3.772 -0.2022 -0.2431 -0.4554 42189TIP3 OH283140 8.435 10.926 9.518 -0.4346 -0.6306 -0.0306 42189TIP3 H183141 8.501 10.960 9.458 0.6402 0.9348 1.9166 42189TIP3 H283142 8.411 10.840 9.482 0.1280 0.2344 -2.6301 42190TIP3 OH283143 0.630 9.535 1.094 0.1585 0.7418 0.1032 42190TIP3 H183144 0.611 9.551 1.002 -2.5424 -0.7388 0.3057 42190TIP3 H283145 0.625 9.440 1.104 1.6379 0.7687 1.5745 42191TIP3 OH283146 2.664 7.410 1.634 0.7604 -0.0899 -0.5351 42191TIP3 H183147 2.708 7.332 1.669 1.3033 -0.5479 -2.1497 42191TIP3 H283148 2.571 7.390 1.641 0.8940 -1.2655 -1.6415 42192TIP3 OH283149 3.923 10.709 4.414 -0.4141 -0.2510 0.0820 42192TIP3 H183150 3.915 10.630 4.361 -0.4483 -1.4697 1.8361 42192TIP3 H283151 3.857 10.768 4.378 -2.3460 -2.0686 0.4583 42193TIP3 OH283152 8.249 4.526 10.910 -0.6284 0.1486 0.1441 42193TIP3 H183153 8.189 4.476 10.854 -0.1551 1.8111 -1.9598 42193TIP3 H283154 8.227 4.617 10.893 2.0823 0.8011 -0.2479 42194TIP3 OH283155 2.201 6.886 4.437 0.4218 0.2223 0.2806 42194TIP3 H183156 2.278 6.940 4.454 -0.0305 1.0321 -0.2147 42194TIP3 H283157 2.198 6.877 4.342 0.2464 -0.3217 0.3327 42195TIP3 OH283158 2.509 7.041 8.599 0.7264 -0.0410 -0.5344 42195TIP3 H183159 2.557 7.114 8.639 0.3679 0.4755 -1.0262 42195TIP3 H283160 2.489 7.071 8.510 0.2729 -0.6055 -0.6331 42196TIP3 OH283161 8.629 9.318 13.341 -0.3371 0.0963 -0.5541 42196TIP3 H183162 8.534 9.309 13.346 -0.4755 -0.0744 -2.8082 42196TIP3 H283163 8.659 9.304 13.431 -2.5197 1.3738 0.4408 42197TIP3 OH283164 2.313 10.011 2.317 -0.3307 0.3423 0.0823 42197TIP3 H183165 2.395 10.058 2.307 1.0590 -1.9862 -0.2186 42197TIP3 H283166 2.262 10.035 2.239 0.7794 0.4685 -0.6245 42198TIP3 OH283167 4.758 7.469 3.340 0.2176 -0.3051 0.0543 42198TIP3 H183168 4.820 7.436 3.275 0.1269 1.4067 -0.9563 42198TIP3 H283169 4.796 7.552 3.370 0.2615 -1.0469 2.2385 42199TIP3 OH283170 0.396 10.575 2.099 -0.1510 0.0162 -0.5571 42199TIP3 H183171 0.330 10.578 2.029 -2.4942 -0.3486 1.4773 42199TIP3 H283172 0.393 10.662 2.138 -1.6908 -0.8087 1.3748 42200TIP3 OH283173 3.731 0.392 2.449 -0.4019 -0.0397 -0.0543 42200TIP3 H183174 3.636 0.403 2.456 -0.4883 -0.1886 -0.8803 42200TIP3 H283175 3.745 0.365 2.358 0.5220 0.9708 -0.2408 42201TIP3 OH283176 2.497 8.177 2.232 0.6154 0.0514 0.2028 42201TIP3 H183177 2.424 8.236 2.212 0.9049 0.2312 -0.3298 42201TIP3 H283178 2.541 8.217 2.306 -0.2463 -0.4277 1.0050 42202TIP3 OH283179 5.750 2.215 4.037 0.3826 0.7568 0.5546 42202TIP3 H183180 5.817 2.188 3.973 -1.2017 0.4083 -1.0490 42202TIP3 H283181 5.690 2.271 3.986 -2.7944 -2.1544 0.7431 42203TIP3 OH283182 0.021 0.755 10.995 -0.1333 0.1794 -0.0936 42203TIP3 H183183 0.078 0.691 10.951 0.6036 0.6707 0.1381 42203TIP3 H283184 0.027 0.732 11.088 -0.0005 0.4776 -0.0278 42204TIP3 OH283185 5.023 10.343 3.929 0.2311 -0.0105 0.2764 42204TIP3 H183186 4.992 10.253 3.941 -2.5497 0.9492 0.9047 42204TIP3 H283187 5.118 10.336 3.934 0.1975 -3.0808 -0.9875 42205TIP3 OH283188 10.588 6.981 1.226 -0.2466 -0.2425 -0.0301 42205TIP3 H183189 10.527 7.001 1.297 -0.9836 -1.8460 -0.1693 42205TIP3 H283190 10.617 6.892 1.244 0.4579 -0.2490 -1.1230 42206TIP3 OH283191 4.002 6.970 3.058 -0.1621 -0.1340 0.0834 42206TIP3 H183192 4.096 6.956 3.053 0.1503 1.5935 0.7075 42206TIP3 H283193 3.991 7.046 3.114 -2.0247 -1.3098 1.4412 42207TIP3 OH283194 8.772 10.182 10.500 0.1115 0.0954 0.2486 42207TIP3 H183195 8.861 10.168 10.466 -0.3165 -0.4282 -0.6987 42207TIP3 H283196 8.782 10.179 10.595 0.7715 -2.3139 0.1758 42208TIP3 OH283197 8.710 6.539 2.723 0.8059 0.0694 0.8744 42208TIP3 H183198 8.722 6.541 2.818 -0.7366 -2.8174 1.2633 42208TIP3 H283199 8.635 6.597 2.707 -1.0872 -1.9199 1.9713 42209TIP3 OH283200 5.435 8.527 9.610 -0.3509 -0.6812 0.6653 42209TIP3 H183201 5.526 8.526 9.640 -0.5862 1.1897 1.6012 42209TIP3 H283202 5.440 8.554 9.519 0.0647 -1.3789 0.4741 42210TIP3 OH283203 1.126 4.165 2.105 -0.2214 -0.2371 0.4194 42210TIP3 H183204 1.090 4.145 2.019 -0.1153 2.4137 -0.3213 42210TIP3 H283205 1.203 4.218 2.088 1.3644 -1.8153 2.1333 42211TIP3 OH283206 10.853 0.913 11.067 0.1863 -0.2634 0.3543 42211TIP3 H183207 10.910 0.845 11.030 -0.6556 -0.6406 -0.2882 42211TIP3 H283208 10.798 0.866 11.129 -0.0944 -0.0872 0.2398 42212TIP3 OH283209 10.896 0.393 13.431 -0.0934 0.3505 -0.3344 42212TIP3 H183210 10.974 0.341 13.448 -0.9755 -1.0952 -0.5675 42212TIP3 H283211 10.833 0.331 13.393 -1.5661 1.3301 0.4183 42213TIP3 OH283212 4.275 1.989 3.889 -0.4406 -0.2004 0.2182 42213TIP3 H183213 4.287 2.084 3.884 0.8487 -0.3748 -0.4077 42213TIP3 H283214 4.237 1.965 3.805 -0.4924 -0.2740 0.2629 42214TIP3 OH283215 0.930 3.047 1.044 -0.1562 -0.6649 0.2086 42214TIP3 H183216 0.975 3.121 1.005 -2.4970 0.6633 -0.1447 42214TIP3 H283217 0.932 2.979 0.976 -0.0454 -0.0752 -0.3842 42215TIP3 OH283218 0.893 10.820 0.710 0.5351 -0.1572 0.1955 42215TIP3 H183219 0.813 10.785 0.748 2.1620 -1.5188 2.6048 42215TIP3 H283220 0.905 10.904 0.752 0.4066 0.0404 -0.1555 42216TIP3 OH283221 0.807 7.014 1.769 -0.2969 0.7283 0.1318 42216TIP3 H183222 0.780 7.011 1.860 0.2878 -0.7126 0.2764 42216TIP3 H283223 0.886 6.960 1.765 -1.8406 -1.5613 -1.7161 42217TIP3 OH283224 5.214 3.525 0.209 -0.1510 0.6467 0.7873 42217TIP3 H183225 5.197 3.433 0.187 -0.6728 0.7270 0.8476 42217TIP3 H283226 5.192 3.573 0.130 0.4752 0.6912 0.6332 42218TIP3 OH283227 0.424 7.878 4.430 0.4522 -0.0278 0.0006 42218TIP3 H183228 0.354 7.828 4.472 1.4236 -1.4973 -0.0479 42218TIP3 H283229 0.448 7.945 4.494 -0.9041 0.4396 0.0548 42219TIP3 OH283230 7.915 10.774 1.756 -0.4961 -0.0975 0.3164 42219TIP3 H183231 7.853 10.714 1.799 1.7674 -2.0357 1.0669 42219TIP3 H283232 7.988 10.719 1.730 1.8601 2.3811 1.2522 42220TIP3 OH283233 7.290 9.437 12.462 0.1339 -0.3850 0.0178 42220TIP3 H183234 7.376 9.401 12.480 0.5617 1.0996 1.1605 42220TIP3 H283235 7.229 9.375 12.502 0.6084 -1.6137 -1.0759 42221TIP3 OH283236 1.684 6.477 2.313 -1.1219 0.4007 -0.0295 42221TIP3 H183237 1.592 6.503 2.302 -0.9557 0.4881 -1.3879 42221TIP3 H283238 1.703 6.424 2.236 0.1288 0.8069 -0.0207 42222TIP3 OH283239 10.659 8.453 0.410 -0.1319 -0.2154 0.5534 42222TIP3 H183240 10.715 8.528 0.390 -0.8568 0.1375 -0.2357 42222TIP3 H283241 10.694 8.383 0.355 -0.8640 0.1931 -0.4615 42223TIP3 OH283242 0.420 7.031 1.793 0.3021 -0.4040 0.5831 42223TIP3 H183243 0.414 7.116 1.749 0.7634 -0.9046 -0.4769 42223TIP3 H283244 0.386 7.048 1.881 -1.2431 0.4855 -0.1388 42224TIP3 OH283245 0.024 5.347 4.488 -0.1979 -0.3828 -0.0454 42224TIP3 H183246 -0.050 5.292 4.513 1.5983 -2.5643 0.8368 42224TIP3 H283247 0.053 5.312 4.403 0.9136 -0.8030 0.4839 42225TIP3 OH283248 0.139 6.427 3.491 0.1565 -0.1629 -0.4877 42225TIP3 H183249 0.051 6.412 3.455 0.6581 0.7363 -2.1672 42225TIP3 H283250 0.190 6.351 3.463 0.3976 0.2531 -1.1922 42226TIP3 OH283251 9.921 7.063 11.036 0.3770 -0.2325 0.0197 42226TIP3 H183252 9.871 7.076 10.956 -1.1679 1.3914 1.1892 42226TIP3 H283253 9.878 6.990 11.080 0.8588 -0.7222 -0.2868 42227TIP3 OH283254 0.759 9.503 2.525 -0.1698 0.1311 0.3921 42227TIP3 H183255 0.752 9.491 2.620 0.0153 -0.0373 0.3840 42227TIP3 H283256 0.674 9.477 2.491 0.1914 -1.1060 0.3778 42228TIP3 OH283257 0.479 10.756 1.796 -0.4420 0.3258 0.3586 42228TIP3 H183258 0.547 10.745 1.862 -0.1764 1.0303 0.2022 42228TIP3 H283259 0.467 10.668 1.761 0.2461 0.1575 0.5198 42229TIP3 OH283260 3.765 0.509 4.163 0.1349 0.5361 -0.2404 42229TIP3 H183261 3.722 0.523 4.247 0.5692 -1.0982 0.2965 42229TIP3 H283262 3.720 0.433 4.125 -0.2981 1.4715 -1.6651 42230TIP3 OH283263 2.387 5.364 4.218 0.1980 -0.3956 -0.0531 42230TIP3 H183264 2.303 5.375 4.173 0.1472 -1.7268 -0.3449 42230TIP3 H283265 2.363 5.331 4.304 0.3696 0.6858 0.4256 42231TIP3 OH283266 3.891 5.621 10.559 0.6053 -0.4918 -0.0487 42231TIP3 H183267 3.801 5.589 10.556 -0.7023 2.7287 -2.9088 42231TIP3 H283268 3.884 5.706 10.603 1.8653 0.5742 -1.7972 42232TIP3 OH283269 10.283 11.202 0.368 -0.2095 -0.1191 0.1963 42232TIP3 H183270 10.190 11.182 0.380 -0.3233 0.8594 1.0948 42232TIP3 H283271 10.319 11.204 0.457 0.6281 -0.3065 -0.1357 42233TIP3 OH283272 1.382 0.144 1.314 -0.6165 0.1524 -0.2891 42233TIP3 H183273 1.304 0.095 1.292 -2.2049 2.1065 0.6598 42233TIP3 H283274 1.394 0.205 1.241 -0.8910 0.8681 0.2493 42234TIP3 OH283275 2.248 10.584 0.402 -0.4521 -0.1893 -0.4766 42234TIP3 H183276 2.319 10.619 0.349 -0.3823 -0.0046 -0.2636 42234TIP3 H283277 2.179 10.562 0.339 -0.6184 0.6164 -0.5956 42235TIP3 OH283278 0.485 4.672 1.883 0.2699 -0.2503 0.1287 42235TIP3 H183279 0.462 4.705 1.796 -1.7914 -0.2549 0.6093 42235TIP3 H283280 0.475 4.577 1.875 0.5699 -0.2934 0.2535 42236TIP3 OH283281 0.655 3.332 0.847 0.8636 0.1598 0.0808 42236TIP3 H183282 0.576 3.355 0.799 1.6519 -1.0072 -1.9027 42236TIP3 H283283 0.701 3.270 0.790 2.8722 0.2599 1.4710 42237TIP3 OH283284 4.536 1.347 2.717 0.0858 -0.1027 -0.6351 42237TIP3 H183285 4.604 1.342 2.784 -0.7038 0.0468 0.2072 42237TIP3 H283286 4.513 1.256 2.699 0.0657 -0.1349 -0.4495 42238TIP3 OH283287 1.299 4.223 4.457 -0.0212 0.4250 0.0931 42238TIP3 H183288 1.311 4.128 4.460 0.1065 0.3650 -1.4076 42238TIP3 H283289 1.346 4.256 4.533 3.8287 -0.3463 -1.7101 42239TIP3 OH283290 2.014 11.516 12.859 0.0683 0.0580 0.2485 42239TIP3 H183291 2.040 11.457 12.789 -0.8299 0.1856 -0.2102 42239TIP3 H283292 1.931 11.554 12.829 -1.0569 -0.9137 1.9575 42240TIP3 OH283293 1.234 0.453 2.014 -0.1150 0.0607 0.4191 42240TIP3 H183294 1.326 0.477 2.005 -0.0696 0.2125 1.2296 42240TIP3 H283295 1.213 0.473 2.105 -0.5085 -1.5168 0.6908 42241TIP3 OH283296 10.265 3.437 2.267 -0.1255 0.0840 0.6563 42241TIP3 H183297 10.307 3.395 2.341 0.6522 0.7971 0.6292 42241TIP3 H283298 10.326 3.425 2.194 -0.7741 -0.4046 0.1783 42242TIP3 OH283299 0.830 3.703 5.212 0.4339 0.1543 -0.1026 42242TIP3 H183300 0.753 3.672 5.259 1.4661 -0.4335 1.2454 42242TIP3 H283301 0.794 3.751 5.137 -1.2252 -0.9080 -0.0421 42243TIP3 OH283302 0.970 11.164 10.853 0.4474 0.1567 -0.2213 42243TIP3 H183303 0.960 11.169 10.948 -0.2464 1.1595 -0.3269 42243TIP3 H283304 0.940 11.249 10.821 -0.0500 -0.4296 -1.3953 42244TIP3 OH283305 4.703 7.176 1.599 0.2065 -0.2807 -0.7600 42244TIP3 H183306 4.798 7.188 1.595 0.4472 -1.4423 0.5810 42244TIP3 H283307 4.672 7.204 1.513 1.7662 0.0636 -1.2512 42245TIP3 OH283308 4.724 1.401 2.910 -0.1342 0.3300 -0.3498 42245TIP3 H183309 4.679 1.377 2.991 -0.6330 2.1350 -0.0439 42245TIP3 H283310 4.812 1.365 2.920 -0.4057 -0.0851 0.6831 42246TIP3 OH283311 10.806 8.656 1.406 -0.0383 -0.2569 -0.2623 42246TIP3 H183312 10.720 8.620 1.430 -1.2535 2.4748 -0.1659 42246TIP3 H283313 10.844 8.683 1.490 1.1584 -1.8180 -0.2611 42247TIP3 OH283314 10.383 2.465 4.156 -0.6497 -0.1127 0.1712 42247TIP3 H183315 10.422 2.481 4.070 0.3320 0.9185 0.7760 42247TIP3 H283316 10.454 2.423 4.206 -0.6055 0.9230 1.0062 42248TIP3 OH283317 3.292 0.582 0.530 0.3162 0.5151 0.6500 42248TIP3 H183318 3.197 0.592 0.539 0.3674 1.6639 0.0718 42248TIP3 H283319 3.305 0.558 0.438 0.5862 0.4028 0.7170 42249TIP3 OH283320 10.965 2.031 9.790 0.4571 -0.3269 0.3594 42249TIP3 H183321 10.949 1.967 9.859 -0.3607 0.1894 0.6657 42249TIP3 H283322 11.060 2.047 9.793 0.3877 -0.0881 1.5674 42250TIP3 OH283323 10.891 3.862 0.891 0.6478 -0.1416 0.3078 42250TIP3 H183324 10.912 3.945 0.847 -0.0362 -0.8833 -1.5332 42250TIP3 H283325 10.970 3.809 0.881 0.3465 -0.4699 -0.5174 42251TIP3 OH283326 9.047 11.206 12.620 0.0285 -0.0887 0.6513 42251TIP3 H183327 9.109 11.237 12.687 2.0842 -0.0889 -1.1453 42251TIP3 H283328 9.012 11.285 12.581 1.8201 0.0438 -0.8432 42252TIP3 OH283329 11.102 8.570 1.545 -0.5475 0.5980 0.2198 42252TIP3 H183330 11.063 8.506 1.486 -0.4537 1.5291 -0.8910 42252TIP3 H283331 11.035 8.585 1.612 -0.8343 -0.1364 0.1016 42253TIP3 OH283332 11.591 10.111 4.920 -0.6215 0.3431 -0.8350 42253TIP3 H183333 11.676 10.067 4.912 0.3132 1.4638 1.6927 42253TIP3 H283334 11.608 10.201 4.891 -0.4972 0.9420 0.9229 42254TIP3 OH283335 3.849 0.736 3.194 0.3190 -0.4998 -1.1665 42254TIP3 H183336 3.879 0.825 3.214 0.2352 -0.9645 1.3395 42254TIP3 H283337 3.915 0.679 3.233 -0.4146 -1.5259 -1.4006 42255TIP3 OH283338 0.372 9.942 13.029 -0.2141 0.1864 -0.0520 42255TIP3 H183339 0.431 10.004 12.985 0.7205 -0.8703 -0.3407 42255TIP3 H283340 0.290 9.947 12.979 0.5938 -0.4540 -1.4938 42256TIP3 OH283341 5.689 8.329 1.858 0.0890 -0.0395 0.2354 42256TIP3 H183342 5.773 8.307 1.819 0.0223 1.3526 -0.7686 42256TIP3 H283343 5.709 8.343 1.951 0.5561 -1.7395 0.4262 42257TIP3 OH283344 3.664 9.353 5.188 -0.2032 -0.4934 1.0005 42257TIP3 H183345 3.577 9.328 5.159 -0.0590 -0.8501 0.8669 42257TIP3 H283346 3.708 9.270 5.209 0.0163 -0.3036 1.3195 42258TIP3 OH283347 3.217 7.873 9.845 0.1919 -0.1179 -0.0977 42258TIP3 H183348 3.205 7.936 9.916 0.9832 0.5695 -0.5524 42258TIP3 H283349 3.306 7.889 9.814 0.2930 -1.2527 -0.4351 42259TIP3 OH283350 8.341 5.019 2.841 -0.1962 -0.0926 -0.1304 42259TIP3 H183351 8.401 5.092 2.857 -0.2302 -0.0871 -0.0232 42259TIP3 H283352 8.265 5.058 2.798 -0.2757 -0.0422 0.0546 42260TIP3 OH283353 0.061 7.054 1.831 -0.0922 -0.6423 -0.3300 42260TIP3 H183354 0.002 7.017 1.896 -0.9733 -1.0320 -1.3216 42260TIP3 H283355 0.062 6.990 1.760 1.5907 -0.6735 -0.3150 42261TIP3 OH283356 3.899 10.569 1.408 0.0133 -0.3398 -0.4477 42261TIP3 H183357 3.961 10.504 1.443 0.3609 -1.0875 -2.3460 42261TIP3 H283358 3.955 10.632 1.362 -0.5071 0.1023 -0.4792 42262TIP3 OH283359 4.651 5.603 0.933 0.2778 -0.1505 0.1440 42262TIP3 H183360 4.647 5.521 0.882 1.9526 -0.2693 0.1327 42262TIP3 H283361 4.721 5.587 0.997 1.0042 1.4471 -0.2066 42263TIP3 OH283362 11.356 0.224 4.490 -0.2466 1.1629 0.2837 42263TIP3 H183363 11.374 0.318 4.502 1.0968 0.6184 3.3155 42263TIP3 H283364 11.297 0.202 4.561 -0.8984 -0.2700 -0.6595 42264TIP3 OH283365 3.346 7.971 0.935 0.0926 -0.7631 0.4263 42264TIP3 H183366 3.287 8.019 0.993 0.9529 -0.6887 1.2690 42264TIP3 H283367 3.431 7.977 0.978 1.0954 0.6241 -1.5832 42265TIP3 OH283368 0.473 2.563 12.440 -0.3340 0.1812 -0.1445 42265TIP3 H183369 0.564 2.544 12.419 -0.6048 0.5695 -1.8290 42265TIP3 H283370 0.450 2.498 12.506 1.2128 0.2200 0.4689 42266TIP3 OH283371 9.328 9.009 1.597 -0.1614 -0.0061 -0.0437 42266TIP3 H183372 9.253 9.040 1.648 -1.8223 0.3758 -2.5131 42266TIP3 H283373 9.348 9.083 1.539 1.1425 -0.6610 -0.4470 42267TIP3 OH283374 3.414 3.764 4.738 -0.5057 0.3072 0.2699 42267TIP3 H183375 3.429 3.848 4.780 -1.5897 -0.0970 1.5657 42267TIP3 H283376 3.332 3.732 4.777 0.4745 -1.8815 0.7368 42268TIP3 OH283377 4.171 2.383 0.791 -0.1067 -0.0742 -0.4457 42268TIP3 H183378 4.236 2.316 0.810 -0.3903 -0.2290 0.0076 42268TIP3 H283379 4.219 2.452 0.746 0.5822 0.2896 0.8264 42269TIP3 OH283380 8.727 6.341 0.246 -0.0757 0.0866 -0.4102 42269TIP3 H183381 8.655 6.293 0.205 0.1950 -0.8860 0.2180 42269TIP3 H283382 8.806 6.293 0.219 0.1801 0.0120 0.4447 42270TIP3 OH283383 0.550 11.548 3.061 0.3176 -0.6681 -0.3749 42270TIP3 H183384 0.630 11.495 3.064 0.9908 0.3429 1.0138 42270TIP3 H283385 0.582 11.638 3.072 -0.9773 -0.2071 -0.3063 42271TIP3 OH283386 0.811 4.886 11.491 0.0667 -0.4131 -0.1086 42271TIP3 H183387 0.862 4.950 11.442 2.3696 -1.0282 1.3368 42271TIP3 H283388 0.817 4.806 11.439 -0.1741 -0.2603 -0.3731 42272TIP3 OH283389 8.642 8.791 3.127 0.1025 -0.3792 0.4566 42272TIP3 H183390 8.635 8.757 3.038 0.0872 2.1702 -0.5958 42272TIP3 H283391 8.558 8.769 3.167 0.2195 -1.8126 -0.0192 42273TIP3 OH283392 4.374 8.756 0.166 -0.3385 -0.2184 -0.8303 42273TIP3 H183393 4.447 8.757 0.228 -2.1798 -1.7109 1.5195 42273TIP3 H283394 4.410 8.714 0.087 0.8014 -3.2513 1.1335 42274TIP3 OH283395 2.254 11.578 1.861 0.2451 -0.4160 -0.0526 42274TIP3 H183396 2.349 11.585 1.869 0.0390 -0.2455 3.4485 42274TIP3 H283397 2.219 11.622 1.938 -2.7291 -0.3468 -1.2992 42275TIP3 OH283398 2.255 9.561 2.977 -0.1030 0.1453 -0.5380 42275TIP3 H183399 2.287 9.492 2.918 0.3848 0.3938 -0.5673 42275TIP3 H283400 2.236 9.515 3.059 0.1186 -0.0474 -0.5923 42276TIP3 OH283401 5.733 5.538 3.965 -0.2834 -0.1161 0.1429 42276TIP3 H183402 5.667 5.482 4.006 1.0175 -2.0516 -0.2360 42276TIP3 H283403 5.712 5.536 3.872 0.6234 -1.2722 -0.0633 42277TIP3 OH283404 11.186 5.377 11.275 0.0327 0.5096 -0.1113 42277TIP3 H183405 11.247 5.328 11.221 -0.4905 0.0418 -0.2812 42277TIP3 H283406 11.242 5.420 11.340 0.4954 -0.3474 0.0741 42278TIP3 OH283407 9.961 4.132 9.364 -0.2546 -0.3102 -0.0540 42278TIP3 H183408 9.902 4.101 9.432 -0.8536 0.3977 -0.2467 42278TIP3 H283409 9.968 4.226 9.379 -0.0159 -0.2245 -0.6804 42279TIP3 OH283410 1.954 9.500 13.333 -0.5709 -0.2914 0.1281 42279TIP3 H183411 1.978 9.558 13.406 -1.0049 -1.6163 1.3554 42279TIP3 H283412 1.882 9.546 13.289 -0.4332 0.4362 0.6407 42280TIP3 OH283413 9.298 2.305 3.598 0.0301 0.4235 -0.2140 42280TIP3 H183414 9.229 2.241 3.613 -0.9324 1.4252 -0.2653 42280TIP3 H283415 9.375 2.268 3.641 -1.3859 0.9183 3.0209 42281TIP3 OH283416 5.787 1.955 1.526 0.0815 -0.0416 -0.2837 42281TIP3 H183417 5.845 2.032 1.526 -0.4707 0.3824 0.0994 42281TIP3 H283418 5.772 1.937 1.434 -0.5617 0.9179 -0.3863 42282TIP3 OH283419 6.607 3.903 3.112 -0.1484 0.7813 0.0825 42282TIP3 H183420 6.611 3.848 3.191 -1.8826 -0.7509 -0.8290 42282TIP3 H283421 6.665 3.860 3.050 -0.5005 0.7188 -0.2037 42283TIP3 OH283422 1.992 1.978 4.116 -0.4739 0.4719 0.0312 42283TIP3 H183423 2.051 1.923 4.064 -0.3932 -0.7337 1.3278 42283TIP3 H283424 2.043 2.001 4.193 -1.0294 1.1210 0.2118 42284TIP3 OH283425 10.664 11.385 9.222 -0.0230 0.1126 0.1223 42284TIP3 H183426 10.671 11.368 9.128 -2.0154 -0.9953 0.1168 42284TIP3 H283427 10.595 11.451 9.229 -1.1484 -1.1062 0.8715 42285TIP3 OH283428 2.568 7.501 12.156 -0.2448 0.3212 0.3768 42285TIP3 H183429 2.635 7.561 12.187 -1.2949 1.3321 0.7665 42285TIP3 H283430 2.575 7.425 12.213 1.3849 -0.1444 -0.3906 42286TIP3 OH283431 11.534 9.400 2.556 -0.0490 0.2043 -0.3639 42286TIP3 H183432 11.502 9.430 2.471 -0.7398 -0.3950 -0.3242 42286TIP3 H283433 11.628 9.385 2.543 0.1276 1.4764 -0.6283 42287TIP3 OH283434 8.798 7.044 12.600 0.7037 -0.4128 0.4266 42287TIP3 H183435 8.775 6.967 12.549 -1.5125 0.7544 -0.4792 42287TIP3 H283436 8.786 7.017 12.691 -1.2246 -0.8484 0.0871 42288TIP3 OH283437 9.677 2.755 4.666 -0.1684 -0.6775 0.1350 42288TIP3 H183438 9.693 2.849 4.669 -1.7283 -0.2989 -1.6640 42288TIP3 H283439 9.764 2.716 4.660 0.4348 0.7473 -0.8016 42289TIP3 OH283440 4.362 6.950 3.720 0.3272 -0.2800 -0.2821 42289TIP3 H183441 4.355 7.043 3.698 -2.0388 -0.6324 -1.3867 42289TIP3 H283442 4.367 6.906 3.635 -0.6245 -1.2512 0.1454 42290TIP3 OH283443 10.236 6.630 3.499 -0.1921 0.0451 0.4279 42290TIP3 H183444 10.186 6.588 3.428 -0.7128 2.1247 -0.4887 42290TIP3 H283445 10.308 6.674 3.454 0.3351 0.1471 1.3642 42291TIP3 OH283446 8.103 7.501 2.757 0.1707 0.4260 -0.8620 42291TIP3 H183447 8.073 7.456 2.678 -1.6317 -3.0036 1.4939 42291TIP3 H283448 8.027 7.502 2.815 2.0214 0.5011 1.7394 42292TIP3 OH283449 9.039 11.487 3.335 0.1948 -0.3447 -0.2606 42292TIP3 H183450 9.134 11.482 3.324 0.2471 0.1117 -0.0341 42292TIP3 H283451 9.022 11.580 3.352 -0.5886 0.1504 -3.1590 42293TIP3 OH283452 5.494 7.830 12.727 -0.7894 0.0137 0.1040 42293TIP3 H183453 5.567 7.805 12.784 -0.9108 -0.9464 -0.1294 42293TIP3 H283454 5.531 7.897 12.669 -1.2042 2.5266 2.5464 42294TIP3 OH283455 10.376 8.021 13.091 0.0007 -0.1472 -0.0330 42294TIP3 H183456 10.359 8.091 13.154 0.6162 -0.9886 1.1338 42294TIP3 H283457 10.364 8.061 13.005 0.1442 1.3263 0.6019 42295TIP3 OH283458 11.225 7.032 0.642 0.0561 0.2894 -0.3485 42295TIP3 H183459 11.222 6.977 0.721 0.1456 1.3817 0.4386 42295TIP3 H283460 11.253 6.973 0.573 -0.0298 -0.7019 0.4404 42296TIP3 OH283461 6.621 11.184 3.221 0.8444 -0.8107 0.5140 42296TIP3 H183462 6.669 11.201 3.140 -0.9398 -0.8236 -0.5933 42296TIP3 H283463 6.660 11.103 3.255 1.9325 -0.5502 -0.0673 42297TIP3 OH283464 0.058 9.301 3.799 0.5734 0.2454 0.7321 42297TIP3 H183465 0.143 9.335 3.828 1.0632 -0.5845 0.2997 42297TIP3 H283466 -0.003 9.374 3.813 1.2431 0.6638 1.5745 42298TIP3 OH283467 2.012 5.896 5.005 0.0243 -0.1348 -0.0833 42298TIP3 H183468 2.060 5.957 5.061 0.5150 -0.4966 -0.0967 42298TIP3 H283469 1.930 5.940 4.986 0.4169 0.5740 -0.1921 42299TIP3 OH283470 1.865 4.768 11.124 -0.2501 0.4472 -0.0287 42299TIP3 H183471 1.951 4.737 11.096 -0.7117 -0.2474 -0.7172 42299TIP3 H283472 1.882 4.855 11.161 0.6661 0.5588 -0.6721 42300TIP3 OH283473 7.141 0.337 9.131 0.2945 0.0119 0.1091 42300TIP3 H183474 7.145 0.415 9.186 0.5102 0.1135 -0.0475 42300TIP3 H283475 7.186 0.269 9.182 1.2957 0.3378 -0.3155 42301TIP3 OH283476 3.975 5.885 0.586 0.2512 1.0876 -0.0672 42301TIP3 H183477 3.920 5.849 0.655 1.8506 -0.2156 0.5994 42301TIP3 H283478 3.933 5.858 0.504 -1.4944 2.3916 0.3398 42302TIP3 OH283479 10.408 0.068 1.847 -0.6588 0.3244 -0.1384 42302TIP3 H183480 10.380 0.101 1.762 1.1114 -0.1544 -0.9465 42302TIP3 H283481 10.380 -0.023 1.849 -1.6132 0.6056 0.2593 42303TIP3 OH283482 0.278 7.574 3.172 0.0171 0.1222 0.0064 42303TIP3 H183483 0.243 7.501 3.223 -0.0274 0.5497 0.6093 42303TIP3 H283484 0.292 7.643 3.237 -0.4952 0.8555 -0.6462 42304TIP3 OH283485 5.641 11.347 4.269 -0.0550 0.3503 -0.3617 42304TIP3 H183486 5.590 11.359 4.349 0.4965 1.5291 -0.1552 42304TIP3 H283487 5.577 11.355 4.199 -0.5485 -0.7109 -0.0588 42305TIP3 OH283488 10.995 6.695 1.648 0.1369 0.2331 -0.4834 42305TIP3 H183489 11.046 6.743 1.583 1.4237 -0.7365 -0.2465 42305TIP3 H283490 11.022 6.604 1.636 0.7356 0.0850 1.6827 42306TIP3 OH283491 0.206 0.486 2.035 -0.0680 -0.2803 -0.0753 42306TIP3 H183492 0.225 0.576 2.060 0.0417 0.1627 -1.6111 42306TIP3 H283493 0.287 0.454 1.994 -0.0226 -1.1704 0.6706 42307TIP3 OH283494 11.247 10.559 5.020 -0.2528 -0.4518 0.1135 42307TIP3 H183495 11.176 10.533 5.078 -0.9993 -0.5485 -0.8250 42307TIP3 H283496 11.320 10.502 5.044 -0.2591 0.0921 1.5362 42308TIP3 OH283497 10.332 3.959 12.439 -0.3117 -0.3147 -0.2620 42308TIP3 H183498 10.280 4.037 12.420 -1.5225 -1.2386 -0.9419 42308TIP3 H283499 10.278 3.886 12.407 -0.7880 -1.7341 3.3811 42309TIP3 OH283500 5.947 4.329 13.446 -0.3568 -0.9733 -0.2368 42309TIP3 H183501 5.924 4.257 13.505 0.4440 -0.4234 0.7929 42309TIP3 H283502 6.037 4.351 13.470 -1.3968 2.1405 1.3977 42310TIP3 OH283503 10.949 6.320 3.607 0.4516 -0.4018 -0.2801 42310TIP3 H183504 10.879 6.271 3.563 1.7408 -1.6587 -1.0019 42310TIP3 H283505 10.986 6.376 3.538 -0.5953 1.1971 0.3907 42311TIP3 OH283506 4.932 9.537 1.037 0.2344 0.8984 0.2736 42311TIP3 H183507 4.943 9.547 1.131 -0.9532 0.7434 0.4421 42311TIP3 H283508 4.906 9.445 1.025 1.2211 0.6699 -0.3015 42312TIP3 OH283509 7.256 4.378 2.560 -0.8324 -0.1837 0.5155 42312TIP3 H183510 7.193 4.341 2.622 0.5801 -3.2326 0.2937 42312TIP3 H283511 7.245 4.326 2.480 0.4716 0.6836 -0.2744 42313TIP3 OH283512 7.412 11.652 3.266 -0.0268 -0.1826 0.2757 42313TIP3 H183513 7.427 11.558 3.275 0.1236 -0.1186 0.7307 42313TIP3 H283514 7.397 11.665 3.173 -0.2032 -0.6819 0.2296 42314TIP3 OH283515 6.420 4.736 12.024 -0.3916 0.8863 0.0741 42314TIP3 H183516 6.463 4.820 12.038 -0.5146 1.7077 -3.5279 42314TIP3 H283517 6.491 4.675 12.007 -0.4050 1.3411 -1.8156 42315TIP3 OH283518 5.122 1.768 2.342 0.6591 -0.6420 0.5757 42315TIP3 H183519 5.179 1.805 2.274 -1.0175 -0.2926 -0.7134 42315TIP3 H283520 5.137 1.674 2.337 -0.1811 -0.7322 -1.0655 42316TIP3 OH283521 0.326 10.066 1.332 -0.3092 -0.4659 0.7119 42316TIP3 H183522 0.364 10.084 1.246 -1.7384 1.1611 0.3726 42316TIP3 H283523 0.282 9.982 1.322 0.0461 -0.5784 0.0352 42317TIP3 OH283524 10.534 3.096 0.344 0.3153 -0.3827 -0.0350 42317TIP3 H183525 10.479 3.133 0.413 -0.5622 -0.0097 -0.9036 42317TIP3 H283526 10.546 3.169 0.282 3.1202 0.0377 0.8806 42318TIP3 OH283527 0.865 1.141 4.285 0.3473 -0.1922 0.4127 42318TIP3 H183528 0.894 1.051 4.301 1.2810 0.2596 1.4038 42318TIP3 H283529 0.911 1.193 4.351 1.1392 1.2656 -1.2091 42319TIP3 OH283530 8.349 6.723 4.439 -0.5126 -0.1723 0.4094 42319TIP3 H183531 8.344 6.701 4.532 1.4022 -0.1345 0.5705 42319TIP3 H283532 8.299 6.654 4.395 -0.5408 -0.7936 1.3914 42320TIP3 OH283533 1.712 4.530 12.156 0.5674 -0.1121 0.1332 42320TIP3 H183534 1.635 4.586 12.154 1.6654 1.4822 0.7916 42320TIP3 H283535 1.724 4.508 12.248 0.0384 -1.6304 -0.1387 42321TIP3 OH283536 5.628 9.876 2.215 0.2920 0.7209 0.2153 42321TIP3 H183537 5.585 9.895 2.298 -0.0734 1.0013 -0.0345 42321TIP3 H283538 5.562 9.830 2.163 0.5939 0.3413 0.1641 42322TIP3 OH283539 2.861 3.914 9.268 0.1844 -0.4917 -0.5646 42322TIP3 H183540 2.820 3.935 9.184 1.2533 -0.4350 -1.0981 42322TIP3 H283541 2.910 3.994 9.292 -2.0462 0.4079 1.3660 42323TIP3 OH283542 8.701 8.888 0.148 -0.4134 0.7051 0.2258 42323TIP3 H183543 8.619 8.839 0.138 0.3385 -0.6181 0.3825 42323TIP3 H283544 8.744 8.881 0.063 0.8319 -1.0526 0.9460 42324TIP3 OH283545 5.054 10.886 2.299 0.2654 0.4134 0.4281 42324TIP3 H183546 5.020 10.964 2.257 2.4974 1.6123 0.7060 42324TIP3 H283547 5.121 10.918 2.360 -1.5987 -1.3711 3.6828 42325TIP3 OH283548 0.264 0.264 3.232 -0.1258 -0.0814 0.3996 42325TIP3 H183549 0.231 0.315 3.306 0.2510 1.5561 -0.5120 42325TIP3 H283550 0.233 0.175 3.249 -2.7693 0.8495 0.9139 42326TIP3 OH283551 2.674 6.592 4.847 0.1734 0.2325 -0.3072 42326TIP3 H183552 2.593 6.541 4.853 0.0374 0.5490 0.7821 42326TIP3 H283553 2.720 6.556 4.771 -1.4417 0.7200 -1.5635 42327TIP3 OH283554 1.620 10.079 0.769 0.6684 0.1767 0.1315 42327TIP3 H183555 1.614 10.002 0.825 0.0930 -2.1395 -2.8196 42327TIP3 H283556 1.688 10.056 0.705 -0.3491 1.5816 -1.5516 42328TIP3 OH283557 1.596 8.248 4.115 0.0355 -0.3819 -0.1597 42328TIP3 H183558 1.508 8.287 4.119 -0.0467 -0.5163 -0.5665 42328TIP3 H283559 1.606 8.222 4.024 0.5297 -0.3065 -0.1304 42329TIP3 OH283560 4.069 5.183 3.717 -0.6632 0.1229 -0.0412 42329TIP3 H183561 4.098 5.242 3.648 0.7092 -1.2203 -0.6901 42329TIP3 H283562 4.112 5.100 3.697 -0.8850 -0.5477 1.9752 42330TIP3 OH283563 1.162 2.724 1.239 -0.5313 -0.1553 0.1368 42330TIP3 H183564 1.152 2.691 1.329 0.5470 -0.3536 0.2010 42330TIP3 H283565 1.202 2.651 1.191 -0.1627 0.2918 -0.2463 42331TIP3 OH283566 8.468 1.144 10.076 -0.3945 -1.0954 -0.5510 42331TIP3 H183567 8.560 1.115 10.075 0.7726 2.0947 0.8254 42331TIP3 H283568 8.455 1.187 9.992 -0.1134 -0.2062 -0.1466 42332TIP3 OH283569 5.248 0.179 13.231 -0.1788 -0.6019 0.2813 42332TIP3 H183570 5.246 0.088 13.260 -0.0544 -1.2777 -1.7067 42332TIP3 H283571 5.231 0.175 13.137 2.9222 1.1140 -0.5010 42333TIP3 OH283572 10.102 11.606 5.027 0.3895 -0.3079 -0.2405 42333TIP3 H183573 10.018 11.573 5.059 -0.5586 0.8926 -1.3681 42333TIP3 H283574 10.137 11.658 5.099 0.6947 -1.6604 0.6188 42334TIP3 OH283575 8.487 2.451 3.449 0.3130 0.0954 -0.5432 42334TIP3 H183576 8.396 2.437 3.474 0.7617 0.3300 1.3890 42334TIP3 H283577 8.487 2.535 3.403 0.0331 2.1900 2.9169 42335TIP3 OH283578 0.867 1.643 3.391 -0.3385 -0.4177 -0.0581 42335TIP3 H183579 0.872 1.551 3.362 -0.5104 -0.5268 0.2561 42335TIP3 H283580 0.955 1.661 3.426 -0.0776 -0.2335 -0.7903 42336TIP3 OH283581 8.785 9.413 8.509 -0.4037 0.6402 -0.9466 42336TIP3 H183582 8.869 9.458 8.516 0.7160 -1.6226 3.1175 42336TIP3 H283583 8.807 9.321 8.494 -2.3334 0.3859 -2.6413 42337TIP3 OH283584 9.888 10.869 3.218 0.4620 0.0804 -0.3979 42337TIP3 H183585 9.869 10.962 3.208 1.0806 0.1527 -0.9759 42337TIP3 H283586 9.925 10.843 3.134 2.1972 -0.2130 0.4154 42338TIP3 OH283587 2.964 2.856 0.723 0.3080 -0.3334 0.3219 42338TIP3 H183588 2.897 2.832 0.787 0.6616 -0.0657 0.8114 42338TIP3 H283589 3.039 2.799 0.745 0.2164 -0.6860 -0.2675 42339TIP3 OH283590 1.405 10.234 12.923 -0.9804 0.3728 0.0601 42339TIP3 H183591 1.407 10.324 12.891 2.3523 0.9418 1.4390 42339TIP3 H283592 1.492 10.199 12.901 -0.7855 -1.1995 2.8428 42340TIP3 OH283593 1.822 9.906 2.772 0.0202 -0.8359 0.1975 42340TIP3 H183594 1.743 9.931 2.820 -0.5012 -1.3972 -0.3382 42340TIP3 H283595 1.892 9.956 2.813 -0.8133 0.7316 -0.1891 42341TIP3 OH283596 2.376 11.556 4.013 0.1469 0.2017 0.3816 42341TIP3 H183597 2.449 11.495 4.008 -0.3850 -0.5676 1.4717 42341TIP3 H283598 2.334 11.551 3.927 -0.6870 -2.0294 0.8379 42342TIP3 OH283599 8.319 1.644 0.177 0.0939 0.1018 0.1617 42342TIP3 H183600 8.310 1.651 0.082 1.9936 1.0613 0.0046 42342TIP3 H283601 8.404 1.603 0.189 -0.3769 -0.5312 1.4692 42343TIP3 OH283602 4.799 10.759 2.238 0.1814 0.1472 0.4733 42343TIP3 H183603 4.870 10.789 2.294 -0.8424 0.4798 1.6393 42343TIP3 H283604 4.743 10.836 2.226 -1.3599 -0.7048 1.7547 42344TIP3 OH283605 1.288 5.678 3.493 0.3135 -0.1265 -0.2608 42344TIP3 H183606 1.214 5.738 3.479 1.1911 1.0621 -0.0309 42344TIP3 H283607 1.365 5.735 3.492 0.9571 -0.6548 3.6434 42345TIP3 OH283608 4.561 6.771 4.326 0.1299 0.8894 0.9273 42345TIP3 H183609 4.518 6.756 4.410 -2.1162 1.1835 -0.1198 42345TIP3 H283610 4.505 6.833 4.281 0.7657 -0.0044 -1.1948 42346TIP3 OH283611 8.428 11.327 12.453 -0.6100 -0.1417 -0.0290 42346TIP3 H183612 8.357 11.292 12.506 -0.7429 0.1032 -0.0486 42346TIP3 H283613 8.386 11.356 12.372 -0.5810 0.5839 0.2117 42347TIP3 OH283614 3.712 9.835 13.397 -0.2845 -0.2452 0.3979 42347TIP3 H183615 3.763 9.910 13.428 0.8067 -0.8052 0.0096 42347TIP3 H283616 3.642 9.874 13.344 0.7469 0.4816 -0.4747 42348TIP3 OH283617 1.658 10.805 9.671 0.2497 0.5540 -0.1772 42348TIP3 H183618 1.733 10.861 9.691 0.3436 0.0017 1.1359 42348TIP3 H283619 1.585 10.846 9.717 0.1362 0.0973 0.0559 42349TIP3 OH283620 6.986 1.055 4.101 -0.1394 0.6443 -0.3066 42349TIP3 H183621 7.066 1.013 4.071 -0.5251 -1.0374 0.8313 42349TIP3 H283622 7.000 1.070 4.195 -1.6784 -1.1612 0.2811 42350TIP3 OH283623 11.014 7.422 2.329 -0.1217 0.1074 0.2637 42350TIP3 H183624 11.015 7.342 2.382 1.1418 0.7567 1.2563 42350TIP3 H283625 10.945 7.406 2.264 0.2502 -1.8938 0.2772 42351TIP3 OH283626 11.305 0.984 0.981 0.5994 -0.1141 -0.1591 42351TIP3 H183627 11.356 0.919 1.030 0.1609 -1.0618 -0.9409 42351TIP3 H283628 11.233 0.934 0.943 -0.7850 1.1514 0.6953 42352TIP3 OH283629 2.715 10.616 1.261 0.4270 -0.2019 -0.2257 42352TIP3 H183630 2.707 10.661 1.345 2.6593 -1.3544 0.6810 42352TIP3 H283631 2.789 10.659 1.218 -0.0511 -0.3041 -1.1880 42353TIP3 OH283632 4.167 6.799 3.256 -0.0607 -0.0701 0.2873 42353TIP3 H183633 4.238 6.848 3.216 -0.2148 -0.3262 -0.3082 42353TIP3 H283634 4.118 6.762 3.182 -2.2107 2.0013 0.5268 42354TIP3 OH283635 3.875 2.087 4.726 -0.3486 0.2908 0.0716 42354TIP3 H183636 3.851 2.064 4.816 1.2532 -1.7492 0.0413 42354TIP3 H283637 3.958 2.135 4.735 1.2690 -2.2588 -0.3898 42355TIP3 OH283638 4.608 0.132 1.489 -0.2281 0.6718 -0.1359 42355TIP3 H183639 4.611 0.190 1.565 -0.9956 0.9035 -0.2816 42355TIP3 H283640 4.657 0.179 1.421 1.6013 -0.1025 0.5750 42356TIP3 OH283641 3.974 2.394 5.359 -0.4168 0.3092 0.2146 42356TIP3 H183642 4.001 2.456 5.292 1.3442 -0.1465 0.4552 42356TIP3 H283643 3.947 2.448 5.433 -1.8260 0.8018 -0.6176 42357TIP3 OH283644 7.958 10.603 11.251 -0.3266 0.0233 -0.2541 42357TIP3 H183645 7.906 10.530 11.218 0.2338 -0.3149 -0.3918 42357TIP3 H283646 8.007 10.567 11.324 0.8087 -0.0438 -1.0256 42358TIP3 OH283647 2.326 0.346 12.699 -0.3329 -0.1561 -0.4409 42358TIP3 H183648 2.283 0.311 12.777 1.6355 0.1608 0.8626 42358TIP3 H283649 2.345 0.437 12.722 0.8397 -0.2375 -1.0060 42359TIP3 OH283650 4.257 9.908 1.777 -0.3973 -0.1356 -0.4735 42359TIP3 H183651 4.326 9.862 1.825 0.0535 0.5535 -0.4431 42359TIP3 H283652 4.194 9.840 1.754 -0.5651 -0.5035 0.9936 42360TIP3 OH283653 5.202 4.509 2.825 -0.1645 0.0058 0.5238 42360TIP3 H183654 5.160 4.439 2.874 1.7081 -0.8523 0.9992 42360TIP3 H283655 5.246 4.465 2.753 0.3830 0.7746 0.3734 42361TIP3 OH283656 3.025 6.488 13.513 0.7606 0.4712 -0.0957 42361TIP3 H183657 2.969 6.445 13.578 0.3974 0.1529 -0.6115 42361TIP3 H283658 2.965 6.517 13.445 1.3287 -1.1096 -1.3533 42362TIP3 OH283659 9.216 3.233 3.557 0.5072 -0.1946 0.1850 42362TIP3 H183660 9.131 3.197 3.581 0.9650 0.1489 2.5585 42362TIP3 H283661 9.270 3.223 3.635 0.9505 4.6885 0.8458 42363TIP3 OH283662 6.731 9.247 11.873 0.9587 -0.0983 -0.3831 42363TIP3 H183663 6.703 9.193 11.947 2.0542 1.4144 1.2192 42363TIP3 H283664 6.806 9.201 11.836 2.1997 0.4661 1.2817 42364TIP3 OH283665 3.350 0.412 3.164 0.0529 -0.7936 -0.3022 42364TIP3 H183666 3.268 0.392 3.209 -0.0690 2.2593 1.0617 42364TIP3 H283667 3.417 0.366 3.214 -0.4907 -0.4805 0.7490 42365TIP3 OH283668 7.804 1.688 11.578 0.1165 0.2112 -0.3888 42365TIP3 H183669 7.798 1.753 11.648 0.1810 -0.6049 0.3851 42365TIP3 H283670 7.831 1.739 11.501 1.3498 0.9222 0.4772 42366TIP3 OH283671 0.535 7.103 5.049 -0.5222 -0.0482 -0.1308 42366TIP3 H183672 0.531 7.155 4.968 0.0090 1.0744 0.5287 42366TIP3 H283673 0.628 7.099 5.070 -0.7086 0.3297 0.8173 42367TIP3 OH283674 4.575 6.822 10.379 -0.0692 -0.3104 0.6365 42367TIP3 H183675 4.671 6.814 10.378 0.0041 -0.2677 2.8661 42367TIP3 H283676 4.556 6.871 10.459 -1.8787 1.3733 -0.7167 42368TIP3 OH283677 3.310 1.049 0.106 -0.1715 -0.1124 -0.3169 42368TIP3 H183678 3.356 1.005 0.035 -0.3184 2.6697 -2.3129 42368TIP3 H283679 3.378 1.068 0.170 0.2595 -1.3294 -0.3882 42369TIP3 OH283680 10.211 5.461 4.014 0.3854 0.7574 0.1460 42369TIP3 H183681 10.236 5.542 4.059 -1.3111 2.0506 -1.0694 42369TIP3 H283682 10.281 5.446 3.951 0.5616 1.4781 0.1628 42370TIP3 OH283683 1.527 9.476 13.092 0.1400 0.5606 -0.5230 42370TIP3 H183684 1.440 9.442 13.113 -0.2705 1.2961 -0.9725 42370TIP3 H283685 1.516 9.515 13.005 0.2057 3.1063 0.5180 42371TIP3 OH283686 0.823 1.451 1.666 0.0210 0.1557 -0.0899 42371TIP3 H183687 0.885 1.515 1.630 0.4832 0.0202 0.4503 42371TIP3 H283688 0.813 1.386 1.596 -1.7691 1.6443 -1.3412 42372TIP3 OH283689 5.831 11.031 3.795 0.2775 -0.4938 0.3324 42372TIP3 H183690 5.835 10.936 3.802 -0.1060 -0.5384 -0.0366 42372TIP3 H283691 5.740 11.050 3.774 0.1274 0.0185 1.3574 42373TIP3 OH283692 4.439 10.162 11.620 -0.2602 0.4139 0.0318 42373TIP3 H183693 4.476 10.117 11.544 -0.8217 0.3015 -0.1762 42373TIP3 H283694 4.441 10.255 11.595 -1.5433 0.2842 -0.6114 42374TIP3 OH283695 4.006 11.187 3.464 0.5755 0.0736 1.0192 42374TIP3 H183696 4.040 11.262 3.513 1.4904 0.2820 0.1190 42374TIP3 H283697 3.996 11.117 3.529 2.1311 0.2153 1.4495 42375TIP3 OH283698 3.526 7.159 1.280 -0.3832 -0.3688 0.0180 42375TIP3 H183699 3.532 7.163 1.185 -1.9314 2.9840 -0.0712 42375TIP3 H283700 3.433 7.168 1.299 0.0276 0.4786 1.8610 42376TIP3 OH283701 1.910 8.845 0.191 0.4718 -0.2017 -0.8006 42376TIP3 H183702 1.830 8.833 0.139 -0.0521 -1.3284 0.1897 42376TIP3 H283703 1.900 8.931 0.232 -0.7711 -0.7496 0.1280 42377TIP3 OH283704 10.688 4.961 4.854 -0.5328 -0.1179 0.0967 42377TIP3 H183705 10.779 4.975 4.826 -0.3020 -1.7464 -0.0750 42377TIP3 H283706 10.661 5.045 4.890 1.2920 0.2051 0.8518 42378TIP3 OH283707 2.438 5.109 13.003 -0.4437 0.9233 0.2948 42378TIP3 H183708 2.465 5.200 12.997 -2.7994 1.6958 0.6007 42378TIP3 H283709 2.401 5.089 12.917 0.5945 0.0293 0.0245 42379TIP3 OH283710 4.638 6.713 9.691 -0.0048 0.1286 -0.2251 42379TIP3 H183711 4.712 6.713 9.751 0.8250 -0.7550 -1.2140 42379TIP3 H283712 4.663 6.773 9.621 -0.5145 0.3435 -0.2302 42380TIP3 OH283713 3.532 11.555 13.188 0.2905 0.6331 0.2999 42380TIP3 H183714 3.558 11.622 13.125 -0.5915 0.9785 0.2835 42380TIP3 H283715 3.471 11.600 13.247 -1.3920 -0.4696 -0.5111 42381TIP3 OH283716 4.736 10.518 4.385 -0.4715 0.8388 0.1947 42381TIP3 H183717 4.782 10.602 4.386 -0.0052 0.6344 -1.6172 42381TIP3 H283718 4.748 10.484 4.474 2.0121 1.2633 0.1032 42382TIP3 OH283719 2.573 0.999 2.728 0.0092 -0.6125 -0.3238 42382TIP3 H183720 2.618 0.920 2.697 -1.0684 -0.6387 -1.9152 42382TIP3 H283721 2.481 0.984 2.707 -0.2427 1.0104 -0.5233 42383TIP3 OH283722 1.535 7.659 2.450 0.5873 0.2486 -0.4095 42383TIP3 H183723 1.630 7.658 2.438 0.3756 -0.4594 -2.3183 42383TIP3 H283724 1.500 7.691 2.367 -0.8168 1.9505 0.7601 42384TIP3 OH283725 11.081 8.422 2.414 0.2880 -0.6295 0.1342 42384TIP3 H183726 11.007 8.390 2.466 -0.5760 3.9356 2.2175 42384TIP3 H283727 11.147 8.448 2.478 0.8634 1.5166 -1.2007 42385TIP3 OH283728 10.358 11.117 3.887 -0.6682 -0.1108 -0.7537 42385TIP3 H183729 10.312 11.200 3.896 -1.2223 -0.4021 -0.8485 42385TIP3 H283730 10.451 11.142 3.878 -0.7321 0.4466 0.0512 42386TIP3 OH283731 4.972 8.278 2.161 -0.4604 0.2858 -0.0103 42386TIP3 H183732 5.031 8.208 2.189 -1.9845 -0.3216 1.9145 42386TIP3 H283733 4.920 8.298 2.239 -2.5440 1.0446 -1.5058 42387TIP3 OH283734 4.730 5.672 0.335 -0.2954 0.6306 0.4405 42387TIP3 H183735 4.759 5.758 0.366 -0.0880 0.8265 -0.2811 42387TIP3 H283736 4.703 5.687 0.245 -0.5407 -0.0063 0.4036 42388TIP3 OH283737 3.775 0.250 0.609 0.4283 0.0475 0.3205 42388TIP3 H183738 3.745 0.337 0.635 -2.3028 -0.4790 -0.7431 42388TIP3 H283739 3.869 0.250 0.630 0.3037 2.8352 1.3352 42389TIP3 OH283740 6.957 7.582 12.684 -0.0778 -0.3812 -0.3465 42389TIP3 H183741 6.972 7.530 12.605 -0.9345 -0.1009 -0.7015 42389TIP3 H283742 6.897 7.529 12.737 -1.6312 0.5826 -1.0843 42390TIP3 OH283743 3.679 9.338 9.595 -0.1547 0.3544 -0.5431 42390TIP3 H183744 3.688 9.243 9.599 -1.7289 0.1706 -0.8906 42390TIP3 H283745 3.680 9.365 9.687 -1.0589 -0.1468 -0.3773 42391TIP3 OH283746 10.200 5.129 2.670 -0.4873 -0.4152 0.0018 42391TIP3 H183747 10.159 5.088 2.593 1.5090 -1.2073 -0.7083 42391TIP3 H283748 10.287 5.154 2.640 0.6364 -1.4167 2.1963 42392TIP3 OH283749 6.295 7.843 1.696 0.2883 -0.5339 0.5767 42392TIP3 H183750 6.218 7.847 1.754 0.2482 -0.2435 0.5091 42392TIP3 H283751 6.368 7.872 1.752 -0.0626 1.7390 -0.0198 42393TIP3 OH283752 7.103 6.298 2.019 -0.1504 0.0580 -0.5885 42393TIP3 H183753 7.115 6.382 2.063 -1.2196 0.0101 -0.1867 42393TIP3 H283754 7.186 6.284 1.973 0.1910 1.1366 -0.3452 42394TIP3 OH283755 1.237 5.381 8.589 0.4552 -0.1787 -0.4887 42394TIP3 H183756 1.322 5.404 8.626 0.0550 -0.3419 0.5706 42394TIP3 H283757 1.174 5.428 8.645 -0.1921 -0.8744 -0.6275 42395TIP3 OH283758 8.790 10.568 13.139 -0.4384 -0.0763 -0.0101 42395TIP3 H183759 8.738 10.623 13.198 -0.0709 1.1282 -0.7724 42395TIP3 H283760 8.739 10.488 13.130 -2.5631 1.3293 -1.2779 42396TIP3 OH283761 3.593 4.901 1.761 -0.1030 -0.3453 0.4040 42396TIP3 H183762 3.640 4.943 1.833 0.8929 -0.1775 -0.3146 42396TIP3 H283763 3.661 4.853 1.713 -0.9527 -1.4655 0.2793 42397TIP3 OH283764 4.943 11.193 4.787 0.0367 0.0728 0.0395 42397TIP3 H183765 4.885 11.268 4.797 0.0590 0.0428 0.4163 42397TIP3 H283766 4.911 11.130 4.852 0.9310 0.3351 0.7518 42398TIP3 OH283767 11.448 8.721 5.174 0.1099 -1.0281 0.5109 42398TIP3 H183768 11.380 8.767 5.124 0.1737 -2.0718 -0.6024 42398TIP3 H283769 11.477 8.784 5.240 -0.5948 0.1087 -0.2295 42399TIP3 OH283770 5.834 10.405 2.877 0.1486 -0.1201 -0.1309 42399TIP3 H183771 5.915 10.368 2.912 0.6764 2.4669 1.7004 42399TIP3 H283772 5.767 10.378 2.940 0.3107 0.8737 0.4924 42400TIP3 OH283773 4.180 0.133 3.412 -0.3932 0.0213 0.0180 42400TIP3 H183774 4.263 0.088 3.424 -0.8305 -0.7444 0.2194 42400TIP3 H283775 4.188 0.175 3.326 0.7740 1.2516 0.6865 42401TIP3 OH283776 3.684 7.628 1.797 0.1959 -0.2801 0.2054 42401TIP3 H183777 3.742 7.596 1.727 1.5835 0.7425 0.8438 42401TIP3 H283778 3.649 7.548 1.837 0.5586 -0.9061 -0.6865 42402TIP3 OH283779 11.239 9.803 1.841 -0.1365 -0.2284 0.3606 42402TIP3 H183780 11.250 9.726 1.896 -1.0081 0.0528 0.9642 42402TIP3 H283781 11.309 9.798 1.777 -0.3634 -1.6739 0.2093 42403TIP3 OH283782 6.675 11.349 2.085 0.8999 0.5261 0.1004 42403TIP3 H183783 6.597 11.386 2.044 -0.5011 -0.0344 2.1197 42403TIP3 H283784 6.709 11.419 2.141 -0.0059 -0.2078 1.6133 42404TIP3 OH283785 4.667 4.540 4.666 -0.1624 -0.5097 -0.1147 42404TIP3 H183786 4.731 4.469 4.670 -0.2863 -0.6217 -0.1199 42404TIP3 H283787 4.612 4.528 4.743 -1.1657 -1.3557 -0.9370 42405TIP3 OH283788 1.619 8.680 3.394 0.6445 0.4020 -0.4384 42405TIP3 H183789 1.552 8.629 3.348 1.3415 -0.1111 -0.9071 42405TIP3 H283790 1.592 8.771 3.381 -0.6526 0.1763 0.4715 42406TIP3 OH283791 6.484 8.361 0.848 -0.0723 0.3317 0.3862 42406TIP3 H183792 6.485 8.297 0.777 -0.1536 -0.7375 1.3195 42406TIP3 H283793 6.536 8.321 0.918 -1.0001 0.8076 1.3887 42407TIP3 OH283794 0.956 5.833 0.138 -0.1798 -0.1167 -0.3202 42407TIP3 H183795 0.939 5.873 0.053 0.8708 0.1788 -0.4141 42407TIP3 H283796 1.006 5.754 0.117 2.2307 1.1866 0.0824 42408TIP3 OH283797 8.156 7.232 0.696 0.3314 -0.2822 -0.3056 42408TIP3 H183798 8.158 7.316 0.650 1.4554 -0.8988 -1.4640 42408TIP3 H283799 8.095 7.178 0.646 0.2851 -0.4356 -0.0856 42409TIP3 OH283800 7.504 7.483 3.300 -0.4594 -0.0907 -0.2780 42409TIP3 H183801 7.497 7.513 3.210 1.2722 -0.2864 -0.5193 42409TIP3 H283802 7.444 7.409 3.306 -1.1444 0.3863 -1.0441 42410TIP3 OH283803 4.470 0.191 5.448 0.4075 -0.1458 -0.2006 42410TIP3 H183804 4.394 0.169 5.503 -0.9578 1.4387 -1.3548 42410TIP3 H283805 4.493 0.108 5.405 1.3399 -1.3615 2.4383 42411TIP3 OH283806 0.298 10.991 12.716 0.2629 -0.2311 0.1323 42411TIP3 H183807 0.259 10.904 12.730 0.8779 -0.5140 0.1442 42411TIP3 H283808 0.261 11.046 12.785 -1.0023 -0.1848 -0.5518 42412TIP3 OH283809 6.132 8.399 1.283 0.6920 0.1300 -0.4835 42412TIP3 H183810 6.156 8.457 1.211 -0.0081 -0.6457 -1.3680 42412TIP3 H283811 6.046 8.429 1.312 -1.1519 -2.2171 -2.9838 42413TIP3 OH283812 8.493 10.269 0.666 -0.6609 0.5494 -0.3180 42413TIP3 H183813 8.501 10.181 0.629 -0.3519 1.0481 -1.4561 42413TIP3 H283814 8.454 10.321 0.596 0.2205 1.5790 -0.0684 42414TIP3 OH283815 6.721 8.580 3.895 -0.3107 -0.0015 0.9261 42414TIP3 H183816 6.652 8.524 3.932 -0.4741 -0.7080 -0.3986 42414TIP3 H283817 6.674 8.639 3.836 0.1516 -0.0728 0.4902 42415TIP3 OH283818 11.401 0.483 3.996 -0.0134 -0.2090 -0.2174 42415TIP3 H183819 11.422 0.408 3.940 -2.3592 -1.2305 0.1535 42415TIP3 H283820 11.440 0.461 4.081 1.0333 -0.0338 -0.6392 42416TIP3 OH283821 4.581 6.933 10.666 0.3045 -0.3403 0.2018 42416TIP3 H183822 4.546 6.998 10.727 -0.8873 -0.4196 -0.3707 42416TIP3 H283823 4.676 6.939 10.676 0.2301 1.5137 0.1582 42417TIP3 OH283824 10.631 6.222 10.965 -0.2411 0.0175 -0.0177 42417TIP3 H183825 10.568 6.288 10.938 0.3827 0.7082 0.1647 42417TIP3 H283826 10.579 6.155 11.009 -0.8527 0.5179 0.0338 42418TIP3 OH283827 6.428 8.958 3.911 -0.0213 -0.7323 0.1517 42418TIP3 H183828 6.470 9.039 3.882 1.0457 -1.3322 -0.0317 42418TIP3 H283829 6.413 8.972 4.005 -0.5148 -0.0452 -0.0258 42419TIP3 OH283830 5.379 7.233 12.379 -0.1877 -0.1942 0.6117 42419TIP3 H183831 5.349 7.170 12.445 -0.6123 0.3728 0.9742 42419TIP3 H283832 5.301 7.284 12.358 -0.1878 -0.7058 -0.7312 42420TIP3 OH283833 2.636 8.476 0.209 -0.2513 -0.0289 0.0725 42420TIP3 H183834 2.722 8.437 0.223 -0.4760 -0.6611 -0.2832 42420TIP3 H283835 2.614 8.516 0.293 0.2165 -0.2055 0.2809 42421TIP3 OH283836 7.264 11.227 3.975 0.1196 -0.0602 0.2990 42421TIP3 H183837 7.231 11.315 3.962 -0.0487 -0.0675 0.6691 42421TIP3 H283838 7.189 11.177 4.007 0.7732 0.2716 2.5936 42422TIP3 OH283839 3.330 7.410 1.173 0.7796 0.1685 -0.4592 42422TIP3 H183840 3.311 7.468 1.098 0.8100 -1.0236 -1.4156 42422TIP3 H283841 3.425 7.409 1.179 0.7787 0.2145 -0.4345 42423TIP3 OH283842 1.461 8.454 2.603 -0.0533 0.1751 -0.3987 42423TIP3 H183843 1.389 8.453 2.665 0.1591 0.4811 -0.1450 42423TIP3 H283844 1.539 8.442 2.656 0.0328 -1.0562 -0.7592 42424TIP3 OH283845 8.883 7.959 0.966 -0.1172 0.5296 0.1558 42424TIP3 H183846 8.936 8.038 0.956 -2.0209 2.3451 2.9581 42424TIP3 H283847 8.916 7.918 1.045 -0.5351 -0.3220 -0.1048 42425TIP3 OH283848 10.799 5.491 2.326 0.6622 -0.2758 -0.2918 42425TIP3 H183849 10.826 5.503 2.417 -0.2812 1.3235 -0.1928 42425TIP3 H283850 10.765 5.401 2.323 2.3771 -0.9928 0.4634 42426TIP3 OH283851 11.114 0.253 3.335 -0.5889 0.0010 -0.1037 42426TIP3 H183852 11.055 0.328 3.323 -0.3647 0.1304 -0.4341 42426TIP3 H283853 11.199 0.284 3.302 -0.8332 -0.8722 -1.6489 42427TIP3 OH283854 9.374 5.585 1.955 0.5590 -0.7185 0.2440 42427TIP3 H183855 9.443 5.650 1.949 -0.2759 0.5272 2.7779 42427TIP3 H283856 9.419 5.505 1.983 1.0035 0.1092 1.9997 42428TIP3 OH283857 9.930 8.163 2.889 0.3103 -0.0550 0.0949 42428TIP3 H183858 9.856 8.155 2.950 -0.5723 1.7003 -0.6776 42428TIP3 H283859 9.999 8.205 2.940 1.2969 -2.8078 1.1836 42429TIP3 OH283860 2.853 0.735 3.207 0.1696 -0.1536 0.7134 42429TIP3 H183861 2.797 0.798 3.161 1.5154 1.2840 0.9334 42429TIP3 H283862 2.819 0.649 3.183 -1.3564 0.6481 -0.1004 42430TIP3 OH283863 11.449 1.505 2.703 0.4131 -0.0818 -0.4429 42430TIP3 H183864 11.466 1.505 2.798 2.7425 -0.8648 -0.7822 42430TIP3 H283865 11.430 1.414 2.682 -1.1025 0.2478 -0.6275 42431TIP3 OH283866 2.192 2.118 3.759 -0.1288 -0.1856 -0.2170 42431TIP3 H183867 2.112 2.065 3.758 -0.0287 -0.3293 -1.2830 42431TIP3 H283868 2.237 2.092 3.839 0.2545 -2.2396 -1.0445 42432TIP3 OH283869 3.616 8.647 2.966 -0.1258 -0.0555 0.2955 42432TIP3 H183870 3.551 8.580 2.945 0.7106 -0.7370 -0.1638 42432TIP3 H283871 3.698 8.599 2.978 0.8079 0.9913 -1.4282 42433TIP3 OH283872 3.108 10.416 2.187 -0.4385 -0.4493 -0.0533 42433TIP3 H183873 3.174 10.462 2.134 -0.2918 -0.7948 -0.1773 42433TIP3 H283874 3.156 10.389 2.265 -0.7662 0.4432 0.4591 42434TIP3 OH283875 6.932 8.885 2.995 0.0338 0.0131 0.5494 42434TIP3 H183876 7.007 8.921 2.946 0.2963 0.3618 1.1990 42434TIP3 H283877 6.919 8.798 2.957 -1.5158 1.2376 -2.0409 42435TIP3 OH283878 1.041 9.479 12.571 0.4720 -0.0226 0.0847 42435TIP3 H183879 1.067 9.459 12.660 0.9803 -0.7758 -0.2200 42435TIP3 H283880 1.091 9.558 12.548 1.3494 -0.5856 0.0209 42436TIP3 OH283881 6.239 11.420 4.167 0.3606 0.1441 0.0384 42436TIP3 H183882 6.218 11.509 4.195 -0.8532 -0.0749 -0.1368 42436TIP3 H283883 6.213 11.365 4.241 -0.0919 -0.1752 -0.3593 42437TIP3 OH283884 0.796 6.790 12.364 0.3791 0.1223 -0.3033 42437TIP3 H183885 0.806 6.737 12.443 -2.7498 -1.5925 -0.8856 42437TIP3 H283886 0.861 6.860 12.374 3.0503 -2.3918 1.6735 42438TIP3 OH283887 11.004 6.401 1.648 0.3558 -0.2822 0.0978 42438TIP3 H183888 11.027 6.436 1.734 -2.2363 -3.0019 2.0845 42438TIP3 H283889 11.046 6.315 1.645 0.8353 -0.0395 -1.6640 42439TIP3 OH283890 2.897 5.618 0.210 -0.2981 0.4669 0.3333 42439TIP3 H183891 2.983 5.625 0.168 -0.8531 1.1851 -0.7245 42439TIP3 H283892 2.907 5.662 0.294 0.6783 -0.4927 0.7485 42440TIP3 OH283893 4.364 1.573 4.183 0.5142 0.4473 -0.6134 42440TIP3 H183894 4.348 1.587 4.090 -0.5509 -1.3954 -0.7688 42440TIP3 H283895 4.439 1.513 4.186 -1.3621 -2.0639 -0.5091 42441TIP3 OH283896 11.130 5.394 3.565 -0.1368 -0.2647 -1.0559 42441TIP3 H183897 11.039 5.389 3.536 -0.8043 -1.4695 1.0341 42441TIP3 H283898 11.153 5.303 3.585 0.7264 0.3168 0.7160 42442TIP3 OH283899 8.211 5.375 12.377 0.9810 -0.4032 -0.4283 42442TIP3 H183900 8.124 5.347 12.347 0.9621 -0.5256 -0.2659 42442TIP3 H283901 8.201 5.383 12.472 1.2962 -0.9745 -0.3407 42443TIP3 OH283902 10.621 1.118 1.597 -0.0935 0.3241 0.0320 42443TIP3 H183903 10.630 1.029 1.630 1.1737 1.2724 2.4459 42443TIP3 H283904 10.709 1.143 1.570 -0.3183 1.0662 -0.0385 42444TIP3 OH283905 10.029 8.620 12.846 0.4274 0.0029 0.5370 42444TIP3 H183906 9.957 8.679 12.824 -0.8129 -0.7253 2.3845 42444TIP3 H283907 10.079 8.611 12.765 -1.9015 0.0577 -0.9999 42445TIP3 OH283908 3.564 0.312 9.477 0.5115 0.8126 0.1110 42445TIP3 H183909 3.557 0.297 9.571 -0.5568 -1.4217 -0.2410 42445TIP3 H283910 3.473 0.314 9.447 0.8280 1.9610 -0.8298 42446TIP3 OH283911 1.416 8.612 2.140 -0.2432 -0.0761 -0.1992 42446TIP3 H183912 1.458 8.530 2.164 0.2886 0.6341 1.4220 42446TIP3 H283913 1.427 8.668 2.216 -1.0787 1.3258 -1.0624 42447TIP3 OH283914 6.476 7.173 0.503 -0.5455 -0.3634 -0.0752 42447TIP3 H183915 6.515 7.166 0.590 1.2543 0.3702 -0.7867 42447TIP3 H283916 6.408 7.105 0.503 -1.1850 0.1679 2.1696 42448TIP3 OH283917 3.964 2.235 11.752 0.0084 -0.5584 0.4718 42448TIP3 H183918 3.941 2.142 11.748 3.0843 -1.4519 0.4458 42448TIP3 H283919 4.051 2.239 11.712 0.0459 2.3241 0.6489 42449TIP3 OH283920 1.335 1.204 4.042 -0.4645 0.5773 0.1898 42449TIP3 H183921 1.379 1.133 3.995 0.2916 1.4348 -0.4310 42449TIP3 H283922 1.259 1.162 4.084 -1.2262 -0.2120 -1.8683 42450TIP3 OH283923 6.596 8.216 0.324 0.2013 -0.0551 0.8437 42450TIP3 H183924 6.632 8.226 0.412 0.9687 -1.0430 0.6669 42450TIP3 H283925 6.592 8.121 0.311 -0.4455 0.0731 0.0303 42451TIP3 OH283926 6.960 7.731 10.239 -0.3642 0.1148 -0.0192 42451TIP3 H183927 6.893 7.698 10.298 -0.3325 2.2996 1.3588 42451TIP3 H283928 7.027 7.662 10.238 -1.2181 -0.7698 1.0063 42452TIP3 OH283929 7.862 11.589 10.949 -0.4366 -0.1169 0.8712 42452TIP3 H183930 7.935 11.563 11.006 -0.7359 -0.1033 1.2678 42452TIP3 H283931 7.866 11.528 10.875 0.1680 0.0868 0.7369 42453TIP3 OH283932 8.677 4.193 2.571 0.9639 -0.0910 -0.7214 42453TIP3 H183933 8.606 4.197 2.635 1.7052 -0.2126 0.1218 42453TIP3 H283934 8.674 4.103 2.539 2.9250 -1.2370 1.9218 42454TIP3 OH283935 0.657 9.560 3.863 -0.3482 -0.0607 -0.3114 42454TIP3 H183936 0.738 9.579 3.815 -0.0783 -1.2997 -0.3851 42454TIP3 H283937 0.680 9.486 3.919 -1.4193 -0.4074 -0.3178 42455TIP3 OH283938 2.860 11.503 0.539 -0.4786 0.3886 -0.2994 42455TIP3 H183939 2.882 11.445 0.612 1.8250 -0.8861 -1.8698 42455TIP3 H283940 2.772 11.478 0.513 0.2325 -2.1329 -0.5658 42456TIP3 OH283941 3.855 3.640 3.057 -0.0661 -0.1982 0.2214 42456TIP3 H183942 3.868 3.620 2.965 -1.1684 0.5666 -0.1307 42456TIP3 H283943 3.870 3.557 3.102 0.7012 -0.5272 -0.6199 42457TIP3 OH283944 11.337 0.310 2.547 0.7573 -0.1341 -0.1565 42457TIP3 H183945 11.264 0.364 2.577 0.1167 -0.9695 -0.1441 42457TIP3 H283946 11.304 0.220 2.554 2.0901 -0.5912 0.6500 42458TIP3 OH283947 11.254 9.497 1.825 -0.2271 -0.4000 0.5000 42458TIP3 H183948 11.293 9.491 1.913 2.6450 0.8370 -0.5765 42458TIP3 H283949 11.316 9.450 1.769 -0.8367 0.7446 -1.1900 42459TIP3 OH283950 7.530 6.677 3.527 0.2191 -0.1192 -0.3122 42459TIP3 H183951 7.507 6.644 3.439 0.5438 -0.2077 -0.3669 42459TIP3 H283952 7.514 6.771 3.522 -0.8901 -0.2750 -0.1030 42460TIP3 OH283953 5.857 9.687 2.040 -0.1567 -0.0692 0.1948 42460TIP3 H183954 5.784 9.627 2.023 -0.6274 0.4236 0.4684 42460TIP3 H283955 5.822 9.774 2.022 -0.5682 0.4822 3.1353 42461TIP3 OH283956 4.742 7.602 13.053 0.1677 0.7284 0.1444 42461TIP3 H183957 4.820 7.557 13.019 1.2603 1.3613 1.7075 42461TIP3 H283958 4.711 7.653 12.979 0.2088 -0.8495 -1.0158 42462TIP3 OH283959 3.804 6.255 3.193 -0.0644 -0.5782 0.1251 42462TIP3 H183960 3.773 6.334 3.237 -1.3410 -1.9683 1.8530 42462TIP3 H283961 3.733 6.231 3.134 1.0235 0.4376 -1.6867 42463TIP3 OH283962 2.535 7.391 3.317 -0.3673 0.6924 -0.3719 42463TIP3 H183963 2.562 7.327 3.383 -0.1442 -0.7744 -1.8348 42463TIP3 H283964 2.521 7.472 3.367 -0.1282 -0.3354 1.4485 42464TIP3 OH283965 3.681 6.743 3.544 0.5091 -0.4684 0.1462 42464TIP3 H183966 3.766 6.786 3.557 -0.6010 1.8338 0.3316 42464TIP3 H283967 3.690 6.658 3.587 2.9318 -0.5952 -0.4711 42465TIP3 OH283968 4.797 4.672 12.689 0.1131 0.8893 0.0995 42465TIP3 H183969 4.875 4.726 12.702 -0.3827 1.4116 1.0464 42465TIP3 H283970 4.755 4.709 12.612 0.1247 1.4565 0.3552 42466TIP3 OH283971 5.937 0.141 4.582 -0.1903 0.1068 -0.0391 42466TIP3 H183972 5.876 0.067 4.581 0.5121 -0.5249 -2.3257 42466TIP3 H283973 6.001 0.117 4.649 -2.0729 0.5440 2.0270 42467TIP3 OH283974 0.860 8.665 2.825 -0.3787 -0.1738 -0.3628 42467TIP3 H183975 0.896 8.590 2.872 1.4366 0.3624 -0.8007 42467TIP3 H283976 0.856 8.637 2.733 0.1211 0.1772 -0.4988 42468TIP3 OH283977 10.103 10.158 3.159 0.1037 0.1339 -0.0127 42468TIP3 H183978 10.021 10.201 3.135 -0.8388 -0.4391 1.9782 42468TIP3 H283979 10.103 10.076 3.110 0.9620 1.4130 -2.2940 42469TIP3 OH283980 0.640 9.793 4.104 -0.4479 0.3573 -0.0203 42469TIP3 H183981 0.731 9.764 4.112 0.1287 2.4707 2.3381 42469TIP3 H283982 0.589 9.725 4.148 0.4163 0.7320 1.6539 42470TIP3 OH283983 3.510 0.394 13.247 -0.3718 -0.0149 0.3559 42470TIP3 H183984 3.583 0.341 13.277 1.0876 1.2860 -0.7715 42470TIP3 H283985 3.482 0.443 13.325 -1.0351 -1.5722 1.1367 42471TIP3 OH283986 10.833 3.499 1.388 -0.5955 0.0477 -0.2278 42471TIP3 H183987 10.768 3.552 1.341 -0.6373 1.2297 1.0744 42471TIP3 H283988 10.832 3.535 1.477 1.2044 -0.5096 0.0479 42472TIP3 OH283989 4.881 11.331 11.101 0.5193 0.4062 0.6908 42472TIP3 H183990 4.914 11.288 11.180 -0.5474 -2.8840 -0.4760 42472TIP3 H283991 4.861 11.259 11.041 -1.1825 2.6179 -1.6197 42473TIP3 OH283992 3.023 8.188 2.763 0.2830 0.7193 -0.1619 42473TIP3 H183993 2.944 8.136 2.779 1.6068 -1.9103 -1.4776 42473TIP3 H283994 3.000 8.245 2.690 -0.5634 0.3872 -0.1629 42474TIP3 OH283995 7.382 9.336 11.838 -0.0776 0.3456 0.4137 42474TIP3 H183996 7.447 9.283 11.885 0.5128 0.6200 -0.0860 42474TIP3 H283997 7.360 9.284 11.761 -2.4661 -0.9915 1.8965 42475TIP3 OH283998 3.147 5.654 1.286 -0.6887 -0.0085 -0.4955 42475TIP3 H183999 3.128 5.744 1.312 -1.6961 0.0167 -1.2395 42475TIP3 H284000 3.224 5.630 1.337 -0.0252 1.4813 -0.7239 42476TIP3 OH284001 10.203 9.046 0.311 -0.2133 -0.2351 0.0515 42476TIP3 H184002 10.190 8.980 0.380 0.0776 -2.1628 -1.6393 42476TIP3 H284003 10.283 9.092 0.336 0.5047 -1.6461 0.4725 42477TIP3 OH284004 6.605 7.013 1.875 0.1136 -0.3157 1.1589 42477TIP3 H184005 6.652 6.990 1.955 -0.1255 0.0201 1.4038 42477TIP3 H284006 6.642 7.097 1.848 -0.3026 -0.0685 1.3308 42478TIP3 OH284007 11.366 8.608 4.189 -0.4426 0.1767 -0.0120 42478TIP3 H184008 11.299 8.653 4.240 0.2943 1.8396 -0.4462 42478TIP3 H284009 11.425 8.571 4.255 -0.3650 0.9589 0.3759 42479TIP3 OH284010 6.720 10.961 2.533 0.3027 -0.1093 -0.1983 42479TIP3 H184011 6.754 11.044 2.567 0.9352 -1.0327 1.5243 42479TIP3 H284012 6.738 10.965 2.439 0.0389 1.8177 -0.2151 42480TIP3 OH284013 9.379 1.675 4.045 0.1801 -0.1271 0.3553 42480TIP3 H184014 9.287 1.649 4.056 0.5286 -1.4696 0.2653 42480TIP3 H284015 9.420 1.656 4.129 0.4929 -0.0738 0.2149 42481TIP3 OH284016 5.040 0.884 1.752 -0.3447 -0.7263 -0.2652 42481TIP3 H184017 5.010 0.951 1.689 -0.0411 -0.5005 -0.1705 42481TIP3 H284018 5.113 0.925 1.797 -1.1798 -0.4997 0.9463 42482TIP3 OH284019 0.899 3.412 12.051 0.1801 0.0721 0.2563 42482TIP3 H184020 0.816 3.428 12.094 -1.2949 -4.2710 -0.4428 42482TIP3 H284021 0.889 3.450 11.964 -1.6061 -1.3451 -0.2037 42483TIP3 OH284022 2.940 7.008 2.313 0.1153 -0.4999 0.4777 42483TIP3 H184023 2.954 7.044 2.401 -0.0964 1.5678 -0.2679 42483TIP3 H284024 3.025 6.973 2.287 0.9416 1.3383 0.5081 42484TIP3 OH284025 5.695 0.850 11.911 -0.4104 -0.4919 0.3876 42484TIP3 H184026 5.790 0.841 11.902 -0.3840 -0.0306 0.1500 42484TIP3 H284027 5.683 0.926 11.968 -0.6359 -0.5737 0.4501 42485TIP3 OH284028 8.659 8.559 1.927 0.1146 -0.5121 -0.7131 42485TIP3 H184029 8.736 8.519 1.967 -0.3286 -0.6339 0.0388 42485TIP3 H284030 8.591 8.491 1.933 -0.5428 0.1986 0.2243 42486TIP3 OH284031 4.112 2.502 4.538 0.2139 -0.0739 0.0479 42486TIP3 H184032 4.142 2.431 4.595 -1.2345 0.6033 1.7400 42486TIP3 H284033 4.180 2.569 4.545 0.1066 -0.0420 0.9423 42487TIP3 OH284034 4.223 2.696 4.357 0.6613 0.2060 -0.7949 42487TIP3 H184035 4.135 2.682 4.392 1.0877 0.9568 0.6313 42487TIP3 H284036 4.247 2.784 4.386 0.9393 1.0256 -3.2813 42488TIP3 OH284037 8.709 3.340 0.926 -0.2162 0.5836 0.2097 42488TIP3 H184038 8.742 3.402 0.991 -0.5516 0.0308 0.9175 42488TIP3 H284039 8.616 3.332 0.946 -0.7153 1.7025 -1.4176 42489TIP3 OH284040 6.969 2.559 2.161 -0.2172 -0.3234 0.7078 42489TIP3 H184041 6.926 2.632 2.206 -0.1546 -0.3355 0.7868 42489TIP3 H284042 6.936 2.481 2.205 1.0749 -0.2734 1.8060 42490TIP3 OH284043 2.844 4.659 1.785 -0.3349 -0.0622 0.1014 42490TIP3 H184044 2.868 4.740 1.741 -1.9090 -0.4867 -1.6500 42490TIP3 H284045 2.885 4.590 1.733 0.5817 -0.4513 1.2917 42491TIP3 OH284046 3.702 0.729 4.981 0.4331 -0.1676 0.0176 42491TIP3 H184047 3.787 0.747 4.943 0.8581 0.4722 1.2266 42491TIP3 H284048 3.674 0.813 5.019 -0.7415 -0.3621 -0.3682 42492TIP3 OH284049 8.685 8.259 2.214 -0.0449 0.7028 -0.2429 42492TIP3 H184050 8.625 8.308 2.158 -1.0182 -1.6307 -1.3971 42492TIP3 H284051 8.741 8.212 2.152 -0.7943 -1.5316 0.6742 42493TIP3 OH284052 7.591 0.744 4.146 0.2178 0.3856 0.0157 42493TIP3 H184053 7.601 0.746 4.242 -2.1597 0.5699 0.3099 42493TIP3 H284054 7.586 0.837 4.121 0.6223 0.3320 -0.2800 42494TIP3 OH284055 2.255 10.986 4.338 -0.1000 0.0846 0.0335 42494TIP3 H184056 2.335 11.006 4.289 -0.0834 -1.5806 -0.6823 42494TIP3 H284057 2.281 10.917 4.399 -0.5452 0.9151 1.1913 42495TIP3 OH284058 3.326 11.483 12.532 0.2891 0.6881 -0.2128 42495TIP3 H184059 3.300 11.424 12.602 -2.8850 -0.1452 -1.8894 42495TIP3 H284060 3.372 11.428 12.470 -0.2797 0.5391 -0.5131 42496TIP3 OH284061 1.291 0.314 13.045 0.5426 0.2590 0.2698 42496TIP3 H184062 1.362 0.349 12.991 0.3960 -1.1766 -0.9359 42496TIP3 H284063 1.333 0.291 13.128 1.0047 1.4956 0.3981 42497TIP3 OH284064 2.256 2.731 3.669 -0.0588 -0.8380 -0.2164 42497TIP3 H184065 2.281 2.817 3.633 1.4163 -1.5138 -0.9190 42497TIP3 H284066 2.170 2.714 3.632 1.2751 -1.3840 -3.4072 42498TIP3 OH284067 3.761 8.713 3.713 0.5370 0.2255 0.0460 42498TIP3 H184068 3.816 8.647 3.756 1.8533 -0.2655 -2.2291 42498TIP3 H284069 3.709 8.663 3.650 -1.3886 0.9079 1.0103 42499TIP3 OH284070 0.147 11.038 2.119 0.2564 0.1239 0.3293 42499TIP3 H184071 0.074 11.040 2.180 0.6263 -1.3867 0.8581 42499TIP3 H284072 0.169 11.130 2.103 -1.0649 0.5613 0.9822 42500TIP3 OH284073 5.627 2.402 0.959 0.4462 -0.0400 -0.1839 42500TIP3 H184074 5.598 2.412 0.868 0.4681 1.0051 -0.0809 42500TIP3 H284075 5.569 2.459 1.009 1.1374 0.2219 0.3246 42501TIP3 OH284076 4.425 7.729 2.228 -0.3881 -0.0135 0.1559 42501TIP3 H184077 4.431 7.821 2.202 -0.6726 -0.0684 -0.1159 42501TIP3 H284078 4.333 7.716 2.251 -0.0360 0.1745 1.7631 42502TIP3 OH284079 9.084 6.827 1.380 0.1298 -0.2096 -0.2701 42502TIP3 H184080 9.120 6.760 1.322 1.2915 0.0211 0.1667 42502TIP3 H284081 9.109 6.798 1.468 -0.8091 -0.0683 0.0552 42503TIP3 OH284082 5.959 11.268 0.557 -0.3634 0.0893 0.0653 42503TIP3 H184083 6.011 11.294 0.632 0.1865 0.2850 -0.3801 42503TIP3 H284084 5.896 11.340 0.545 0.6734 0.8891 -0.7123 42504TIP3 OH284085 5.351 4.493 12.242 -0.0060 -0.3126 -0.5761 42504TIP3 H184086 5.284 4.457 12.184 0.9436 -1.3860 -1.0631 42504TIP3 H284087 5.421 4.521 12.183 0.4547 -0.2668 -0.0138 42505TIP3 OH284088 1.693 10.469 4.437 0.6944 -0.0350 -0.0734 42505TIP3 H184089 1.699 10.555 4.395 -0.3971 0.6250 1.0399 42505TIP3 H284090 1.780 10.431 4.427 1.1100 1.0720 -0.8491 42506TIP3 OH284091 7.246 6.294 3.277 -0.1281 -0.5611 0.2687 42506TIP3 H184092 7.222 6.205 3.305 -1.1818 -0.1284 0.7795 42506TIP3 H284093 7.341 6.295 3.282 -0.0868 -1.7145 0.0920 42507TIP3 OH284094 10.386 6.916 3.041 0.5639 -0.9132 0.4203 42507TIP3 H184095 10.384 6.827 3.077 1.0654 -0.9202 0.4350 42507TIP3 H284096 10.314 6.917 2.978 -0.0833 -1.0169 1.1428 42508TIP3 OH284097 10.632 10.797 1.281 -0.2428 -0.3654 -0.1135 42508TIP3 H184098 10.701 10.790 1.215 0.0866 0.8740 0.0745 42508TIP3 H284099 10.600 10.886 1.273 0.4300 0.1215 1.9892 42509TIP3 OH284100 8.370 8.309 10.769 -0.3010 0.1066 0.7950 42509TIP3 H184101 8.359 8.329 10.676 1.6979 4.3663 1.1845 42509TIP3 H284102 8.283 8.289 10.801 -1.1001 -1.0428 -1.8848 42510TIP3 OH284103 6.425 1.767 3.915 0.8321 0.2095 -0.1576 42510TIP3 H184104 6.490 1.776 3.985 3.0921 -1.5286 -1.8816 42510TIP3 H284105 6.457 1.824 3.845 0.2583 -0.3706 -0.9007 42511TIP3 OH284106 7.731 10.412 10.199 -0.3117 0.0304 -0.2188 42511TIP3 H184107 7.732 10.388 10.292 -0.3297 1.9929 0.3245 42511TIP3 H284108 7.799 10.479 10.191 -2.0129 1.7358 -1.0694 42512TIP3 OH284109 6.458 10.819 1.742 0.5794 -0.2252 -0.2372 42512TIP3 H184110 6.370 10.812 1.778 1.0230 0.7825 1.1088 42512TIP3 H284111 6.480 10.729 1.716 0.3447 -1.1265 2.3451 42513TIP3 OH284112 9.858 1.965 0.189 -0.2791 -0.0345 0.2621 42513TIP3 H184113 9.829 1.896 0.129 0.7806 0.6513 -1.0758 42513TIP3 H284114 9.778 1.990 0.237 -0.6104 -2.4598 1.1038 42514TIP3 OH284115 2.606 6.459 4.324 0.1510 0.0098 -0.0918 42514TIP3 H184116 2.665 6.524 4.363 -1.1662 1.3871 -0.3065 42514TIP3 H284117 2.518 6.496 4.336 -0.8473 -2.5603 1.3781 42515TIP3 OH284118 1.583 0.933 1.641 0.8611 0.0785 -0.1730 42515TIP3 H184119 1.541 0.848 1.658 -0.5325 0.4161 -1.7066 42515TIP3 H284120 1.522 0.979 1.584 2.7111 1.1809 -1.3494 42516TIP3 OH284121 1.973 0.476 5.239 0.6280 -0.5008 -0.2494 42516TIP3 H184122 1.931 0.544 5.186 0.3210 -0.9891 -0.6390 42516TIP3 H284123 2.033 0.524 5.296 2.1173 -0.0347 -2.0745 42517TIP3 OH284124 7.104 9.521 0.671 -0.1849 -0.1929 0.2010 42517TIP3 H184125 7.191 9.560 0.657 0.0697 -0.4519 1.0199 42517TIP3 H284126 7.104 9.443 0.616 -0.7568 1.0021 -1.5787 42518TIP3 OH284127 7.273 11.499 2.208 -0.0605 0.0049 -0.0183 42518TIP3 H184128 7.261 11.454 2.292 1.2650 -1.8311 -0.7477 42518TIP3 H284129 7.191 11.484 2.161 -1.0180 1.4873 1.0822 42519TIP3 OH284130 4.792 1.721 4.190 -0.7746 -0.3470 0.1408 42519TIP3 H184131 4.845 1.718 4.110 2.0022 -1.1002 1.8569 42519TIP3 H284132 4.810 1.807 4.228 0.2134 -1.0311 1.3065 42520TIP3 OH284133 0.375 3.842 1.506 0.0461 -0.1944 0.2213 42520TIP3 H184134 0.348 3.887 1.426 1.1594 -2.8160 -1.7858 42520TIP3 H284135 0.333 3.756 1.500 0.4238 -0.5685 2.3242 42521TIP3 OH284136 5.825 6.589 13.185 0.0414 -0.1685 0.1297 42521TIP3 H184137 5.908 6.541 13.189 -0.9466 -1.8852 3.0415 42521TIP3 H284138 5.808 6.599 13.091 3.4548 0.2322 -0.5951 42522TIP3 OH284139 3.419 3.407 2.219 -0.2381 0.5104 0.1475 42522TIP3 H184140 3.514 3.413 2.205 -0.3875 1.2193 -0.6484 42522TIP3 H284141 3.390 3.340 2.157 -0.4984 1.5877 -0.9252 42523TIP3 OH284142 5.287 0.569 4.054 -0.2821 0.1947 0.5409 42523TIP3 H184143 5.330 0.647 4.090 1.8823 -1.2039 1.1379 42523TIP3 H284144 5.246 0.527 4.129 2.0865 -1.3730 1.0652 42524TIP3 OH284145 3.267 7.923 10.744 0.5054 -0.0472 -0.1361 42524TIP3 H184146 3.179 7.958 10.732 -0.0953 -0.6968 2.0129 42524TIP3 H284147 3.275 7.855 10.677 -0.3747 0.4643 -0.7731 42525TIP3 OH284148 8.290 8.307 1.584 -0.6675 0.6989 -0.3152 42525TIP3 H184149 8.383 8.312 1.606 -0.9281 -1.7139 1.8602 42525TIP3 H284150 8.287 8.257 1.503 -0.0896 -0.2239 0.2215 42526TIP3 OH284151 5.741 0.149 3.772 -0.2220 -0.1343 0.8881 42526TIP3 H184152 5.713 0.152 3.864 1.5416 0.0236 1.4549 42526TIP3 H284153 5.707 0.230 3.734 0.9876 0.9690 2.0353 42527TIP3 OH284154 3.484 8.574 4.248 -0.2305 0.3184 -0.0007 42527TIP3 H184155 3.542 8.602 4.177 0.2198 1.0462 0.6404 42527TIP3 H284156 3.535 8.588 4.328 0.1212 -2.5716 0.3889 42528TIP3 OH284157 1.762 9.793 9.388 0.3321 -0.4964 -0.4607 42528TIP3 H184158 1.837 9.777 9.445 3.0064 0.3118 -3.4367 42528TIP3 H284159 1.789 9.759 9.303 -2.3793 0.6335 -1.8951 42529TIP3 OH284160 9.448 10.303 4.534 0.5728 -0.3899 0.4361 42529TIP3 H184161 9.413 10.226 4.579 -0.4499 0.7294 1.6549 42529TIP3 H284162 9.385 10.321 4.465 0.5450 -0.3589 0.4697 42530TIP3 OH284163 7.224 6.635 0.759 0.0994 -0.5886 0.2173 42530TIP3 H184164 7.148 6.686 0.787 -2.0672 -3.3108 -0.1978 42530TIP3 H284165 7.287 6.643 0.831 -0.4779 1.8341 0.5339 42531TIP3 OH284166 4.674 0.126 0.809 0.7603 -0.2789 0.2456 42531TIP3 H184167 4.613 0.193 0.779 0.1419 0.9452 3.7238 42531TIP3 H284168 4.725 0.103 0.732 -2.0427 0.8489 -2.1342 42532TIP3 OH284169 5.248 1.612 5.161 -0.2897 0.1261 0.1679 42532TIP3 H184170 5.231 1.655 5.244 0.4552 -0.1315 0.4671 42532TIP3 H284171 5.291 1.529 5.185 1.0649 0.6044 -0.5055 42533TIP3 OH284172 8.052 3.618 0.074 -0.4900 -0.3455 -0.4127 42533TIP3 H184173 7.998 3.583 0.003 0.7727 -0.1026 -1.5359 42533TIP3 H284174 8.100 3.543 0.107 -0.0064 -0.2136 -0.8028 42534TIP3 OH284175 2.873 7.797 1.259 -0.0361 -0.0006 0.1935 42534TIP3 H184176 2.820 7.816 1.182 1.4949 1.8155 -0.5183 42534TIP3 H284177 2.826 7.837 1.332 -0.3592 0.3145 -0.1856 42535TIP3 OH284178 3.843 1.583 13.405 0.5251 -0.0127 -0.0751 42535TIP3 H184179 3.760 1.551 13.369 0.8232 0.4681 -1.2199 42535TIP3 H284180 3.854 1.670 13.368 1.0717 0.3179 0.8415 42536TIP3 OH284181 2.271 2.998 4.098 0.0590 -0.3287 0.0569 42536TIP3 H184182 2.211 3.057 4.143 -0.3092 0.0639 -0.9417 42536TIP3 H284183 2.338 3.055 4.061 -1.3650 -0.2487 -2.6316 42537TIP3 OH284184 5.881 6.985 13.312 0.1912 -0.2875 -0.3218 42537TIP3 H184185 5.903 7.075 13.336 -0.5743 -0.4691 1.2199 42537TIP3 H284186 5.916 6.932 13.384 0.9360 -1.2788 -1.3778 42538TIP3 OH284187 9.802 8.643 3.839 0.2988 0.2370 -0.2940 42538TIP3 H184188 9.748 8.720 3.822 0.5105 0.1903 -1.2422 42538TIP3 H284189 9.868 8.673 3.902 1.4559 1.3431 -1.9592 42539TIP3 OH284190 3.388 10.519 8.492 0.5408 0.4982 -0.1213 42539TIP3 H184191 3.432 10.438 8.517 0.8643 0.3516 -1.1044 42539TIP3 H284192 3.409 10.580 8.562 0.0184 -0.3531 0.8096 42540TIP3 OH284193 5.934 9.107 4.331 -0.1145 -0.3991 0.2018 42540TIP3 H184194 5.923 9.108 4.236 0.9756 0.5466 0.0649 42540TIP3 H284195 5.852 9.143 4.365 0.8804 3.0111 -0.5956 42541TIP3 OH284196 1.255 10.753 1.670 -0.0928 -0.1087 -0.6557 42541TIP3 H184197 1.227 10.704 1.747 1.0449 0.6180 0.2708 42541TIP3 H284198 1.174 10.775 1.624 -1.0653 1.5626 1.6681 42542TIP3 OH284199 6.869 11.381 4.694 -0.9918 0.1215 -0.3853 42542TIP3 H184200 6.843 11.290 4.700 -0.6366 -0.0843 -1.5557 42542TIP3 H284201 6.964 11.378 4.679 -1.0823 0.6308 -1.1636 42543TIP3 OH284202 6.380 2.306 3.633 -0.5390 0.2920 -0.5145 42543TIP3 H184203 6.397 2.276 3.722 -0.5961 1.6269 -0.0177 42543TIP3 H284204 6.465 2.301 3.589 -0.3624 0.2617 -0.1742 42544TIP3 OH284205 7.737 1.092 10.902 -0.2582 -0.0077 0.4648 42544TIP3 H184206 7.813 1.149 10.903 0.1897 -0.6031 1.1574 42544TIP3 H284207 7.718 1.074 10.994 -1.4167 0.3683 0.3186 42545TIP3 OH284208 2.909 7.400 3.441 0.2858 -0.2429 0.2926 42545TIP3 H184209 2.865 7.482 3.416 0.0067 -0.8472 -1.3639 42545TIP3 H284210 2.988 7.428 3.488 -0.3270 0.9361 0.6570 42546TIP3 OH284211 3.201 1.619 1.952 0.6086 0.0457 0.4199 42546TIP3 H184212 3.256 1.567 2.010 -2.5081 -2.2608 1.5729 42546TIP3 H284213 3.145 1.669 2.011 -0.3027 0.3059 -0.6445 42547TIP3 OH284214 5.041 10.089 1.459 0.3889 0.4462 0.4023 42547TIP3 H184215 5.036 10.060 1.550 1.9508 0.2169 0.4443 42547TIP3 H284216 5.024 10.183 1.462 -0.5849 0.2669 0.7870 42548TIP3 OH284217 1.948 0.792 3.496 0.1652 -0.3268 0.4004 42548TIP3 H184218 1.870 0.840 3.468 0.7007 2.0321 2.5180 42548TIP3 H284219 2.001 0.782 3.416 -1.3782 -0.1563 -0.6798 42549TIP3 OH284220 0.585 6.387 10.731 -0.2726 0.5497 -0.0493 42549TIP3 H184221 0.624 6.299 10.729 -0.2607 0.5687 -0.6943 42549TIP3 H284222 0.634 6.432 10.800 1.5354 0.8733 -1.4609 42550TIP3 OH284223 1.486 5.145 3.200 -0.0843 0.2664 -0.2171 42550TIP3 H184224 1.504 5.190 3.283 -1.9499 0.5163 0.0880 42550TIP3 H284225 1.541 5.190 3.136 0.4867 0.8555 0.6611 42551TIP3 OH284226 5.008 7.646 5.096 0.3519 -0.1539 0.1117 42551TIP3 H184227 5.023 7.739 5.110 0.0923 0.2048 -1.6960 42551TIP3 H284228 5.096 7.607 5.103 0.4497 0.1944 0.9646 42552TIP3 OH284229 5.526 1.568 9.279 -0.2328 0.0726 -0.1928 42552TIP3 H184230 5.621 1.583 9.271 -0.3489 0.1467 -1.6771 42552TIP3 H284231 5.515 1.474 9.264 -0.4522 0.1721 -0.6657 42553TIP3 OH284232 4.202 10.684 4.008 -0.2981 0.2968 -0.3493 42553TIP3 H184233 4.272 10.727 3.959 -0.8131 1.7449 0.1229 42553TIP3 H284234 4.215 10.714 4.098 -1.1361 0.0566 -0.1406 42554TIP3 OH284235 0.851 5.176 13.309 0.2401 -0.5928 -0.4796 42554TIP3 H184236 0.930 5.140 13.268 0.8158 2.7204 -2.6701 42554TIP3 H284237 0.783 5.169 13.242 0.2539 1.7356 -0.8126 42555TIP3 OH284238 6.296 8.566 4.355 0.2480 -0.3996 0.0177 42555TIP3 H184239 6.343 8.537 4.434 1.2217 -2.2623 -1.1627 42555TIP3 H284240 6.306 8.493 4.294 -0.9584 0.7663 -1.6439 42556TIP3 OH284241 4.492 9.023 3.611 -0.6970 -0.2126 0.5803 42556TIP3 H184242 4.565 9.006 3.669 0.3042 0.2065 -0.5178 42556TIP3 H284243 4.440 8.942 3.614 1.2033 -1.5560 -0.5927 42557TIP3 OH284244 1.007 8.867 1.009 -0.5329 -0.2639 0.5628 42557TIP3 H184245 0.916 8.894 1.008 -0.3644 0.3193 -0.3459 42557TIP3 H284246 1.007 8.781 0.966 -0.5397 0.1537 -0.2855 42558TIP3 OH284247 4.787 1.364 4.492 -0.8683 -0.3443 -0.2567 42558TIP3 H184248 4.808 1.456 4.473 0.3892 -0.1919 1.6456 42558TIP3 H284249 4.764 1.363 4.585 1.8391 -2.3393 0.5002 42559TIP3 OH284250 5.728 0.705 2.129 0.3692 -0.0238 -0.0705 42559TIP3 H184251 5.676 0.678 2.053 -0.9815 0.6898 0.5607 42559TIP3 H284252 5.806 0.649 2.127 -0.5847 -1.3673 -0.8508 42560TIP3 OH284253 7.596 10.061 0.930 -0.3421 -0.4996 0.0483 42560TIP3 H184254 7.655 10.090 1.000 1.1195 1.6014 -1.8739 42560TIP3 H284255 7.643 10.084 0.850 -2.0801 -2.5107 -1.6343 42561TIP3 OH284256 7.512 8.069 3.538 0.7238 0.1906 0.0264 42561TIP3 H184257 7.594 8.020 3.537 -0.2139 -1.5507 1.4889 42561TIP3 H284258 7.478 8.060 3.449 1.1092 -0.9092 -0.0280 42562TIP3 OH284259 2.491 8.026 4.955 0.0547 0.0143 -0.0304 42562TIP3 H184260 2.514 7.935 4.975 -1.4623 -0.9520 -2.2476 42562TIP3 H284261 2.459 8.062 5.038 0.5456 -1.5181 0.8513 42563TIP3 OH284262 0.099 0.318 2.919 0.0539 -0.0606 0.1911 42563TIP3 H184263 0.014 0.299 2.959 1.1604 -1.2423 2.1554 42563TIP3 H284264 0.130 0.234 2.886 -0.1057 0.6106 -1.8033 42564TIP3 OH284265 8.564 2.968 3.504 0.4967 -0.1480 -0.5901 42564TIP3 H184266 8.641 2.969 3.561 0.0066 -0.0202 0.0904 42564TIP3 H284267 8.587 3.026 3.431 0.5763 0.9346 0.2657 42565TIP3 OH284268 9.234 2.999 0.236 -0.9692 -0.7588 0.0060 42565TIP3 H184269 9.329 2.984 0.235 -0.7953 -0.0738 -2.8176 42565TIP3 H284270 9.211 2.999 0.329 1.9034 -0.2129 0.8405 42566TIP3 OH284271 2.602 11.170 4.961 -0.0822 -0.1916 0.6229 42566TIP3 H184272 2.579 11.094 5.014 0.5087 -0.6789 0.1924 42566TIP3 H284273 2.683 11.203 4.999 -0.3369 0.2370 0.8109 42567TIP3 OH284274 3.795 10.527 5.201 0.1703 -0.1822 0.2318 42567TIP3 H184275 3.794 10.448 5.147 1.5085 -1.0440 1.3892 42567TIP3 H284276 3.703 10.550 5.211 -0.1646 -0.5056 -1.6354 42568TIP3 OH284277 9.666 1.968 3.053 -0.5402 -0.1828 0.1417 42568TIP3 H184278 9.576 1.935 3.052 -0.4993 -0.2942 0.1547 42568TIP3 H284279 9.656 2.063 3.051 -0.6381 -0.2072 -0.7858 42569TIP3 OH284280 7.056 1.916 0.403 0.1059 -0.1924 -0.5363 42569TIP3 H184281 7.065 1.888 0.494 0.5440 -1.4736 -0.9590 42569TIP3 H284282 6.977 1.872 0.371 0.1961 -0.1010 -0.8962 42570TIP3 OH284283 3.575 9.286 3.865 -0.4293 -0.5302 -0.6405 42570TIP3 H184284 3.561 9.195 3.891 -2.1550 -0.2757 -0.6041 42570TIP3 H284285 3.653 9.283 3.809 1.2098 -1.6001 1.5615 42571TIP3 OH284286 11.142 10.162 4.005 -0.2278 -0.3743 -0.0062 42571TIP3 H184287 11.079 10.098 4.039 -0.7359 0.8846 1.5467 42571TIP3 H284288 11.204 10.176 4.077 0.5384 0.0386 -0.7282 42572TIP3 OH284289 7.694 0.290 3.547 -0.6035 -0.2754 0.2555 42572TIP3 H184290 7.733 0.367 3.590 -0.7451 0.8344 -1.4801 42572TIP3 H284291 7.754 0.218 3.567 0.4853 0.6717 0.5039 42573TIP3 OH284292 11.483 0.682 2.175 -0.5539 0.1040 0.0288 42573TIP3 H184293 11.448 0.640 2.253 -2.7436 0.4823 -0.6826 42573TIP3 H284294 11.424 0.656 2.105 0.1099 1.4879 -1.0994 42574TIP3 OH284295 7.075 3.761 1.220 -0.1975 -0.7267 0.2301 42574TIP3 H184296 7.066 3.754 1.125 -0.6598 0.3214 0.1819 42574TIP3 H284297 7.169 3.770 1.235 -0.2074 0.3430 -0.2427 42575TIP3 OH284298 10.401 1.127 3.165 -0.1198 0.3770 -0.1082 42575TIP3 H184299 10.392 1.201 3.225 -0.4085 -0.3596 0.7982 42575TIP3 H284300 10.495 1.113 3.158 -0.0720 0.7019 -0.1264 42576TIP3 OH284301 6.594 9.831 1.110 0.0277 -0.2233 -0.1305 42576TIP3 H184302 6.685 9.860 1.116 -0.0127 0.0238 -0.6710 42576TIP3 H284303 6.567 9.820 1.202 0.3249 0.5916 0.0724 42577TIP3 OH284304 7.820 6.367 11.125 0.4524 0.2404 0.1418 42577TIP3 H184305 7.831 6.289 11.071 -0.4117 -0.3000 0.7268 42577TIP3 H284306 7.910 6.395 11.145 0.7731 -0.0098 -0.8921 42578TIP3 OH284307 2.670 6.227 13.467 -0.3642 0.2959 0.3200 42578TIP3 H184308 2.690 6.243 13.559 1.3888 0.8817 -0.1126 42578TIP3 H284309 2.594 6.282 13.449 -1.1998 -0.3916 1.5709 42579TIP3 OH284310 2.240 6.861 5.455 -0.0326 -0.0837 -0.4145 42579TIP3 H184311 2.176 6.917 5.410 -0.1413 0.3849 0.3128 42579TIP3 H284312 2.250 6.900 5.541 -1.0712 -1.8781 0.6026 42580TIP3 OH284313 8.047 11.417 4.200 -0.0686 0.3553 0.1971 42580TIP3 H184314 8.095 11.376 4.128 -0.8892 -0.9102 0.3543 42580TIP3 H284315 8.003 11.491 4.160 -0.2510 -0.1424 -0.5371 42581TIP3 OH284316 10.880 2.549 13.000 -0.2263 -0.7061 -0.0272 42581TIP3 H184317 10.806 2.546 12.940 0.4386 1.5506 -1.0634 42581TIP3 H284318 10.914 2.460 13.002 -1.4810 -1.2436 -1.4609 42582TIP3 OH284319 4.124 11.113 4.341 0.4756 0.1216 0.1877 42582TIP3 H184320 4.096 11.037 4.391 -1.2760 0.6693 0.1210 42582TIP3 H284321 4.127 11.184 4.405 -1.2486 0.7078 -0.3306 42583TIP3 OH284322 6.754 10.515 4.235 0.3758 0.4536 -0.1021 42583TIP3 H184323 6.822 10.582 4.245 1.1806 -0.1201 -1.4442 42583TIP3 H284324 6.780 10.446 4.297 3.1208 -1.3521 -2.9596 42584TIP3 OH284325 4.273 10.808 1.103 -0.0203 -0.1319 0.2223 42584TIP3 H184326 4.315 10.856 1.174 -2.1617 -0.1507 1.5941 42584TIP3 H284327 4.246 10.876 1.041 0.9134 -0.0207 -0.0798 42585TIP3 OH284328 4.175 8.649 5.293 -0.5535 0.2888 -0.1029 42585TIP3 H184329 4.250 8.685 5.246 -1.3004 0.4593 -1.2031 42585TIP3 H284330 4.199 8.654 5.386 0.8633 0.1533 -0.4481 42586TIP3 OH284331 3.826 9.296 2.944 -0.3613 0.0844 -0.5865 42586TIP3 H184332 3.889 9.368 2.949 -1.2883 0.8546 0.4863 42586TIP3 H284333 3.748 9.335 2.904 -0.3093 -0.7635 -1.5465 42587TIP3 OH284334 5.783 2.357 5.074 -0.0451 0.2332 -0.3402 42587TIP3 H184335 5.745 2.437 5.038 1.2603 -0.5024 -3.6296 42587TIP3 H284336 5.711 2.294 5.071 -0.0332 0.2519 -1.5290 42588TIP3 OH284337 8.765 7.058 1.147 -0.4235 -0.2508 0.0846 42588TIP3 H184338 8.779 7.012 1.064 0.2207 0.4805 -0.2312 42588TIP3 H284339 8.819 7.010 1.210 -1.7220 -1.4402 0.3344 42589TIP3 OH284340 7.385 2.396 1.216 0.1001 -0.2772 0.3514 42589TIP3 H184341 7.376 2.348 1.299 -1.4540 -0.8324 -0.1043 42589TIP3 H284342 7.479 2.396 1.199 0.5349 0.4145 2.4348 42590TIP3 OH284343 11.457 10.615 4.844 0.5968 -0.5095 -0.5848 42590TIP3 H184344 11.378 10.588 4.890 1.3803 -2.3787 -0.2539 42590TIP3 H284345 11.455 10.711 4.848 -1.2728 -0.5339 0.0129 42591TIP3 OH284346 2.446 2.253 3.729 -0.2635 0.0892 -0.1599 42591TIP3 H184347 2.431 2.303 3.809 0.5605 -3.2367 2.2899 42591TIP3 H284348 2.368 2.199 3.719 0.6302 -1.2342 -0.2092 42592TIP3 OH284349 4.446 9.117 3.167 0.3505 0.4987 0.8488 42592TIP3 H184350 4.532 9.151 3.142 0.1739 -0.3079 -1.0482 42592TIP3 H284351 4.463 9.029 3.201 0.3042 0.4261 0.6873 42593TIP3 OH284352 8.657 1.094 2.961 -1.2140 0.3482 -0.6422 42593TIP3 H184353 8.596 1.138 2.902 -0.5681 0.9831 -0.8501 42593TIP3 H284354 8.619 1.106 3.048 -0.5608 2.2251 -0.5669 42594TIP3 OH284355 0.471 9.584 1.683 0.3367 0.3853 -0.4153 42594TIP3 H184356 0.476 9.502 1.633 1.1159 0.2211 -0.0882 42594TIP3 H284357 0.478 9.653 1.616 -0.7912 0.2059 -0.7392 42595TIP3 OH284358 5.324 4.235 2.327 -0.0536 -0.2780 0.0874 42595TIP3 H184359 5.366 4.205 2.246 0.8555 0.1804 0.3813 42595TIP3 H284360 5.292 4.323 2.306 1.8306 0.6042 0.7669 42596TIP3 OH284361 10.913 4.937 0.316 -0.3710 -0.1802 -0.4629 42596TIP3 H184362 10.936 4.938 0.409 0.7119 0.8069 -0.7131 42596TIP3 H284363 10.981 4.883 0.275 2.1634 3.2506 -1.2959 42597TIP3 OH284364 8.045 4.397 11.572 -0.2510 -0.2930 -0.9602 42597TIP3 H184365 8.034 4.317 11.623 -0.8870 1.7420 2.3148 42597TIP3 H284366 7.960 4.412 11.531 -1.7648 1.1033 2.3507 42598TIP3 OH284367 6.535 7.148 13.267 0.6891 0.8761 -0.2492 42598TIP3 H184368 6.504 7.077 13.211 0.1784 1.1785 -0.3561 42598TIP3 H284369 6.605 7.109 13.319 -0.0907 0.0814 0.2346 42599TIP3 OH284370 6.252 10.341 9.609 0.2305 0.5803 0.3954 42599TIP3 H184371 6.336 10.386 9.613 0.0195 0.9598 0.7289 42599TIP3 H284372 6.243 10.314 9.518 -0.1381 2.2267 -0.1008 42600TIP3 OH284373 1.108 7.746 3.906 -0.4867 -0.0180 -0.5009 42600TIP3 H184374 1.197 7.751 3.872 0.5985 -2.7605 1.6081 42600TIP3 H284375 1.061 7.691 3.844 0.7617 -2.7583 0.8008 42601TIP3 OH284376 4.874 1.313 3.645 -0.2005 0.2430 -0.0859 42601TIP3 H184377 4.878 1.391 3.589 0.4977 0.0327 -0.3365 42601TIP3 H284378 4.873 1.347 3.734 -2.3844 0.6308 -0.2061 42602TIP3 OH284379 0.335 9.114 2.323 0.4911 0.1299 0.5546 42602TIP3 H184380 0.319 9.109 2.417 -1.2522 0.1169 0.3043 42602TIP3 H284381 0.400 9.046 2.305 1.0187 0.2963 1.7698 42603TIP3 OH284382 4.100 9.132 3.318 0.7765 0.2313 -0.9274 42603TIP3 H184383 4.107 9.183 3.399 -0.6815 -0.1215 -0.5457 42603TIP3 H284384 4.139 9.048 3.340 2.1230 0.7588 -1.2005 42604TIP3 OH284385 4.942 5.145 11.654 -0.1246 0.2417 -0.0051 42604TIP3 H184386 5.010 5.194 11.610 0.1912 -1.2925 -1.3155 42604TIP3 H284387 4.861 5.193 11.636 0.1823 0.3363 -1.2034 42605TIP3 OH284388 4.833 10.508 4.646 0.0732 -0.2939 -0.2928 42605TIP3 H184389 4.833 10.434 4.706 1.2404 -0.5198 -0.5519 42605TIP3 H284390 4.829 10.585 4.702 -0.7594 -0.5287 -0.0086 42606TIP3 OH284391 7.598 9.868 1.193 -0.1579 -0.5934 -0.1449 42606TIP3 H184392 7.518 9.862 1.141 -0.4858 1.2883 0.0485 42606TIP3 H284393 7.596 9.957 1.230 2.3444 -0.2090 -0.6937 42607TIP3 OH284394 3.319 7.450 4.887 0.7120 0.8704 0.1287 42607TIP3 H184395 3.399 7.447 4.836 0.3542 -0.6633 -0.4165 42607TIP3 H284396 3.277 7.532 4.862 0.6171 0.2393 -1.9663 42608TIP3 OH284397 4.791 8.323 12.111 -0.3091 -0.0740 -0.2863 42608TIP3 H184398 4.792 8.299 12.204 0.0263 0.7084 -0.0712 42608TIP3 H284399 4.710 8.285 12.077 -0.0614 -1.0147 0.1404 42609TIP3 OH284400 9.048 3.564 12.381 -0.7742 0.6634 0.3831 42609TIP3 H184401 8.989 3.640 12.383 -1.1351 0.3743 1.0985 42609TIP3 H284402 9.098 3.571 12.462 -0.8865 0.0831 0.5073 42610TIP3 OH284403 0.020 10.642 3.877 -0.1298 0.3937 0.2107 42610TIP3 H184404 -0.039 10.688 3.937 1.6177 -1.3907 3.5046 42610TIP3 H284405 0.105 10.682 3.891 0.4573 -0.5383 -0.5596 42611TIP3 OH284406 8.201 10.920 3.312 0.6876 -0.0643 0.5182 42611TIP3 H184407 8.207 11.013 3.292 -1.8929 0.2783 0.8906 42611TIP3 H284408 8.179 10.878 3.229 -1.8468 0.2389 0.9533 42612TIP3 OH284409 6.498 6.300 0.704 0.1683 0.3917 0.5865 42612TIP3 H184410 6.590 6.281 0.686 -0.1362 -0.0064 -0.6730 42612TIP3 H284411 6.450 6.242 0.644 -0.8864 1.0262 0.7980 42613TIP3 OH284412 3.340 2.520 1.533 0.2786 -0.6982 -0.0800 42613TIP3 H184413 3.420 2.572 1.527 -0.6036 0.8054 0.4023 42613TIP3 H284414 3.300 2.528 1.447 -0.2471 0.1456 0.2218 42614TIP3 OH284415 9.120 3.968 3.012 0.0341 -0.3997 -0.8439 42614TIP3 H184416 9.118 3.945 3.105 0.6583 0.0193 -0.7261 42614TIP3 H284417 9.198 3.924 2.978 0.2774 0.1425 -0.9851 42615TIP3 OH284418 5.564 10.863 1.881 -0.0391 0.7074 0.3405 42615TIP3 H184419 5.636 10.812 1.918 -0.2926 0.5876 0.6661 42615TIP3 H284420 5.537 10.814 1.804 -1.3898 -0.5466 1.5739 42616TIP3 OH284421 10.239 4.022 1.853 0.1657 0.4898 0.3314 42616TIP3 H184422 10.327 4.037 1.819 0.5505 -4.7271 -1.9600 42616TIP3 H284423 10.253 3.998 1.945 0.7912 1.9165 0.6311 42617TIP3 OH284424 6.540 10.830 12.769 -0.4908 0.1260 0.4346 42617TIP3 H184425 6.577 10.900 12.824 -0.8828 0.4540 0.2887 42617TIP3 H284426 6.544 10.865 12.680 -1.7260 0.4432 0.4765 42618TIP3 OH284427 1.703 7.304 12.753 0.6314 -0.2732 -0.5554 42618TIP3 H184428 1.629 7.268 12.802 0.0110 -2.4885 -2.8867 42618TIP3 H284429 1.670 7.312 12.663 3.4315 -2.3803 -1.9346 42619TIP3 OH284430 5.316 1.194 0.790 0.2478 -0.2326 -0.0093 42619TIP3 H184431 5.375 1.243 0.733 2.0827 -1.0682 1.0442 42619TIP3 H284432 5.330 1.102 0.766 2.6318 -0.8271 2.9516 42620TIP3 OH284433 6.381 8.403 13.345 -0.7214 -0.2942 0.0882 42620TIP3 H184434 6.343 8.486 13.371 -1.0061 0.1614 -1.6537 42620TIP3 H284435 6.388 8.408 13.249 1.1124 -1.4806 0.1021 42621TIP3 OH284436 3.768 0.179 3.569 0.4987 -0.2017 -0.0891 42621TIP3 H184437 3.737 0.266 3.547 -2.2113 -0.8164 0.9242 42621TIP3 H284438 3.769 0.131 3.486 -1.0182 -0.0404 -0.2206 42622TIP3 OH284439 9.349 10.982 1.260 0.1137 0.0950 -0.7044 42622TIP3 H184440 9.283 10.917 1.284 -0.7939 0.9498 -0.7769 42622TIP3 H284441 9.426 10.960 1.312 -0.5142 -0.4274 0.0242 42623TIP3 OH284442 11.134 0.546 13.513 -0.1772 -0.0662 -0.3395 42623TIP3 H184443 11.075 0.599 13.460 -0.0163 0.1477 -0.3021 42623TIP3 H284444 11.127 0.458 13.476 -1.7059 -0.3898 0.6359 42624TIP3 OH284445 0.619 10.081 12.531 0.2704 0.7312 -0.0027 42624TIP3 H184446 0.536 10.037 12.513 1.0629 -0.3786 -1.1557 42624TIP3 H284447 0.615 10.162 12.480 0.2318 0.2603 -0.7721 42625TIP3 OH284448 10.955 2.734 4.216 -0.1618 0.6017 -0.0394 42625TIP3 H184449 10.989 2.721 4.304 -1.1567 1.4825 0.4928 42625TIP3 H284450 10.930 2.646 4.187 1.3808 0.1111 0.0152 42626TIP3 OH284451 5.401 3.886 4.245 -0.2557 0.0932 0.1915 42626TIP3 H184452 5.318 3.839 4.246 -1.3705 1.8402 -1.7326 42626TIP3 H284453 5.385 3.964 4.298 0.9969 -0.7067 1.8443 42627TIP3 OH284454 1.298 3.263 4.268 0.0984 0.3644 -0.0367 42627TIP3 H184455 1.223 3.273 4.327 -0.3287 2.6470 -0.8826 42627TIP3 H284456 1.262 3.275 4.180 1.0918 -0.8832 -0.6549 42628TIP3 OH284457 2.996 8.923 5.203 -0.1890 -0.3343 0.0083 42628TIP3 H184458 3.034 9.006 5.234 -1.6710 0.3763 -0.0202 42628TIP3 H284459 3.068 8.860 5.210 0.4966 0.5636 1.6667 42629TIP3 OH284460 8.034 7.713 2.528 -0.1392 -0.0619 -0.1942 42629TIP3 H184461 8.096 7.641 2.526 0.0540 0.0786 0.7007 42629TIP3 H284462 8.086 7.789 2.553 -0.6382 0.0882 0.4004 42630TIP3 OH284463 1.549 10.131 1.131 0.0031 -0.8473 -0.0315 42630TIP3 H184464 1.544 10.171 1.044 0.6013 0.5994 0.5694 42630TIP3 H284465 1.511 10.196 1.189 2.2873 -0.5178 1.1790 42631TIP3 OH284466 4.175 4.156 13.325 -0.6143 0.3298 0.0642 42631TIP3 H184467 4.122 4.156 13.245 -1.3209 -1.1048 0.4970 42631TIP3 H284468 4.127 4.213 13.385 0.1685 1.7939 -0.6727 42632TIP3 OH284469 2.436 7.530 12.723 0.1260 0.4267 0.0800 42632TIP3 H184470 2.498 7.517 12.794 -1.4701 -2.2254 1.1121 42632TIP3 H284471 2.480 7.495 12.646 -0.5826 -3.0999 1.1228 42633TIP3 OH284472 7.498 3.610 4.094 -0.1037 0.3964 -0.3607 42633TIP3 H184473 7.581 3.616 4.139 -0.1343 -1.8360 0.1190 42633TIP3 H284474 7.491 3.691 4.044 3.1522 -0.0485 -1.7591 42634TIP3 OH284475 9.834 3.312 1.541 0.5944 -0.5230 0.3314 42634TIP3 H184476 9.829 3.388 1.599 -1.8680 -1.5137 1.5357 42634TIP3 H284477 9.826 3.236 1.600 -1.7579 -1.5758 -1.1938 42635TIP3 OH284478 5.036 4.351 4.118 0.6130 0.2176 -0.3181 42635TIP3 H184479 4.979 4.399 4.178 0.2310 -1.7777 0.9873 42635TIP3 H284480 4.975 4.307 4.058 0.9204 0.4606 -0.8188 42636TIP3 OH284481 5.625 6.838 0.357 0.4877 0.6722 0.0339 42636TIP3 H184482 5.529 6.828 0.354 0.4670 0.6194 0.7160 42636TIP3 H284483 5.655 6.799 0.275 0.1289 -1.7904 0.9996 42637TIP3 OH284484 9.092 8.050 4.455 0.1289 0.0225 -0.1658 42637TIP3 H184485 9.159 8.037 4.388 -0.4581 -1.2303 -0.5451 42637TIP3 H284486 9.046 7.966 4.460 -0.3830 0.3469 1.2207 42638TIP3 OH284487 4.698 9.181 4.277 -0.1905 0.1463 0.5203 42638TIP3 H184488 4.697 9.098 4.228 1.0102 0.4737 -0.0834 42638TIP3 H284489 4.644 9.163 4.354 0.0816 -1.2077 0.4251 42639TIP3 OH284490 8.427 0.832 3.596 -0.4483 -0.4274 0.3039 42639TIP3 H184491 8.496 0.885 3.555 -1.5717 0.6604 -0.2547 42639TIP3 H284492 8.438 0.848 3.690 -0.7160 0.7749 0.1535 42640TIP3 OH284493 11.014 2.662 3.074 0.4102 0.3131 0.5745 42640TIP3 H184494 11.079 2.730 3.057 1.9072 -1.6874 -2.4748 42640TIP3 H284495 10.937 2.710 3.105 1.9500 3.1933 0.2800 42641TIP3 OH284496 4.335 9.098 0.468 0.4150 -0.3213 0.5091 42641TIP3 H184497 4.415 9.079 0.420 0.4735 0.9875 0.0494 42641TIP3 H284498 4.355 9.176 0.519 -0.0525 -0.9518 1.6977 42642TIP3 OH284499 8.681 9.214 2.582 0.1824 0.1096 -0.3665 42642TIP3 H184500 8.598 9.202 2.626 0.2239 -0.4636 -0.4358 42642TIP3 H284501 8.729 9.276 2.637 0.4453 -0.9891 0.7030 42643TIP3 OH284502 9.391 0.005 12.882 -0.3515 -0.5836 -0.4082 42643TIP3 H184503 9.486 0.016 12.871 -0.4166 0.7618 0.1007 42643TIP3 H284504 9.353 0.083 12.840 -1.3162 -1.5787 -1.4788 42644TIP3 OH284505 10.124 1.435 1.203 -0.1869 0.5656 0.2305 42644TIP3 H184506 10.078 1.353 1.187 -0.0993 0.2069 1.7434 42644TIP3 H284507 10.116 1.483 1.120 0.0522 -1.0916 -0.8006 42645TIP3 OH284508 5.491 0.145 4.868 0.2345 -0.3856 0.2741 42645TIP3 H184509 5.503 0.066 4.816 -1.5835 -1.3707 1.2713 42645TIP3 H284510 5.419 0.191 4.827 -0.0623 -0.2901 0.8898 42646TIP3 OH284511 2.843 0.939 3.661 0.1374 -0.0895 0.1120 42646TIP3 H184512 2.936 0.960 3.670 0.0715 -0.2487 1.4080 42646TIP3 H284513 2.818 0.905 3.747 -1.0916 -0.1681 -0.2579 42647TIP3 OH284514 10.965 2.271 1.009 0.1090 0.0859 0.8027 42647TIP3 H184515 10.921 2.330 1.070 -0.2336 -0.0304 0.6707 42647TIP3 H284516 10.934 2.298 0.922 1.3830 0.9208 0.5866 42648TIP3 OH284517 4.636 10.520 12.986 -0.4003 0.2946 0.3073 42648TIP3 H184518 4.575 10.456 12.950 -0.6424 1.0819 -0.7414 42648TIP3 H284519 4.584 10.572 13.047 -0.0562 -0.8628 1.6366 42649TIP3 OH284520 5.053 9.314 0.284 -0.6781 0.4849 -0.0692 42649TIP3 H184521 5.119 9.370 0.243 -0.9173 2.9218 2.6279 42649TIP3 H284522 4.987 9.374 0.318 -1.9955 -1.5775 1.2587 42650TIP3 OH284523 7.286 0.514 4.322 0.2478 0.3353 0.1012 42650TIP3 H184524 7.272 0.420 4.331 -1.0700 0.6104 1.1585 42650TIP3 H284525 7.324 0.541 4.406 -0.6011 0.9515 0.2989 42651TIP3 OH284526 5.706 9.274 0.293 0.1390 0.0578 -0.4830 42651TIP3 H184527 5.625 9.251 0.338 -0.4506 1.6527 -0.6577 42651TIP3 H284528 5.710 9.370 0.298 1.2735 0.1135 -1.7382 42652TIP3 OH284529 10.683 9.152 0.131 0.1072 0.1114 -0.1341 42652TIP3 H184530 10.682 9.238 0.173 0.9577 1.0074 -1.8708 42652TIP3 H284531 10.704 9.091 0.202 0.0517 1.3879 1.0161 42653TIP3 OH284532 8.526 8.147 2.408 -0.1001 -0.2180 -0.0634 42653TIP3 H184533 8.529 8.228 2.358 1.0350 -1.3829 -2.0024 42653TIP3 H284534 8.453 8.098 2.370 0.1478 -0.7106 0.0844 42654TIP3 OH284535 10.183 6.542 2.500 0.0956 -0.2272 -0.5479 42654TIP3 H184536 10.211 6.471 2.441 1.5018 2.2788 -3.1232 42654TIP3 H284537 10.087 6.534 2.502 0.2062 -2.2828 -0.5509 42655TIP3 OH284538 3.146 10.344 3.065 -0.2019 0.7732 -0.2217 42655TIP3 H184539 3.070 10.354 3.123 -0.7594 -0.2397 -0.7446 42655TIP3 H284540 3.148 10.425 3.015 -0.6730 0.9963 0.1046 42656TIP3 OH284541 4.066 5.125 1.271 0.7545 -0.8412 -0.7637 42656TIP3 H184542 4.125 5.196 1.297 1.5207 -1.0970 -1.7429 42656TIP3 H284543 4.090 5.052 1.329 -0.0605 -0.3170 0.2691 42657TIP3 OH284544 3.148 8.915 2.293 -0.1227 -0.0999 -0.0208 42657TIP3 H184545 3.119 8.956 2.374 -2.3268 -2.5287 0.5687 42657TIP3 H284546 3.234 8.878 2.315 0.6774 1.7925 0.2202 42658TIP3 OH284547 11.171 1.314 10.895 0.4380 0.2696 0.6954 42658TIP3 H184548 11.203 1.333 10.806 -0.9602 1.3935 0.3944 42658TIP3 H284549 11.250 1.292 10.944 1.1614 -1.1941 -0.9957 42659TIP3 OH284550 7.300 10.177 3.824 0.3301 -0.2887 -0.0368 42659TIP3 H184551 7.376 10.229 3.796 0.2820 0.0006 0.3615 42659TIP3 H284552 7.335 10.089 3.836 -0.0782 -1.0092 -3.1779 42660TIP3 OH284553 0.258 9.061 2.637 0.4192 -0.2026 -0.3537 42660TIP3 H184554 0.275 8.967 2.634 -0.5434 -0.3676 -0.7681 42660TIP3 H284555 0.171 9.069 2.675 -0.1950 0.4265 -1.8150 42661TIP3 OH284556 11.397 11.121 4.006 -0.2576 -0.1307 0.0642 42661TIP3 H184557 11.324 11.094 4.063 -0.1299 1.9874 1.3083 42661TIP3 H284558 11.434 11.198 4.048 2.6700 -1.0376 -0.6110 42662TIP3 OH284559 3.659 5.014 4.499 0.0584 -0.3289 -0.1878 42662TIP3 H184560 3.695 5.091 4.455 1.9460 -1.2352 -0.3355 42662TIP3 H284561 3.684 5.025 4.591 0.1151 -0.6218 -0.1669 42663TIP3 OH284562 1.433 1.036 9.397 0.6319 -0.1147 -0.1582 42663TIP3 H184563 1.423 1.056 9.304 -2.4230 -2.5375 -0.5015 42663TIP3 H284564 1.365 1.087 9.440 -0.9831 -2.3318 0.0791 42664TIP3 OH284565 9.106 1.474 3.298 0.8840 0.0167 -0.7522 42664TIP3 H184566 9.169 1.419 3.346 -0.4146 0.1545 1.2088 42664TIP3 H284567 9.024 1.464 3.346 -0.6197 -0.0792 -3.1848 42665TIP3 OH284568 6.306 9.593 1.270 -0.0302 -0.3086 -0.3705 42665TIP3 H184569 6.255 9.648 1.330 0.3751 -0.3176 -0.0166 42665TIP3 H284570 6.289 9.503 1.299 0.5434 -0.2909 0.0406 42666TIP3 OH284571 10.199 2.709 1.347 0.1272 0.2996 0.1691 42666TIP3 H184572 10.158 2.795 1.345 -1.6163 -0.4845 0.5564 42666TIP3 H284573 10.134 2.652 1.387 0.6341 -1.5186 -1.4346 42667TIP3 OH284574 1.350 0.042 5.023 -0.1809 0.5233 0.2416 42667TIP3 H184575 1.357 0.105 4.951 2.1342 1.0069 0.8019 42667TIP3 H284576 1.312 0.092 5.095 0.2069 0.8699 0.2107 42668TIP3 OH284577 4.955 9.687 11.947 -0.0030 -0.5943 0.3528 42668TIP3 H184578 4.986 9.774 11.924 0.6371 -1.0611 -0.6657 42668TIP3 H284579 4.887 9.667 11.883 0.4708 -1.1774 0.0159 42669TIP3 OH284580 7.016 11.379 12.656 0.3505 -0.0415 0.3328 42669TIP3 H184581 7.099 11.352 12.616 0.3140 -0.3207 0.4472 42669TIP3 H284582 6.991 11.306 12.712 -1.0230 -0.8587 -1.2617 42670TIP3 OH284583 9.318 8.230 2.977 0.6024 -0.1163 -0.5781 42670TIP3 H184584 9.329 8.298 2.911 -1.8976 -0.9956 -2.0533 42670TIP3 H284585 9.235 8.251 3.020 1.2474 -0.6386 1.0094 42671TIP3 OH284586 5.101 11.557 0.880 -0.6170 -0.0889 -0.2078 42671TIP3 H184587 5.032 11.550 0.946 -0.3422 -2.6677 -0.0710 42671TIP3 H284588 5.178 11.516 0.921 0.5549 1.2714 -0.9427 42672TIP3 OH284589 5.912 3.420 3.495 0.4531 0.1545 -0.0851 42672TIP3 H184590 5.849 3.419 3.568 0.2807 0.4936 -0.2237 42672TIP3 H284591 5.861 3.392 3.419 0.7742 -0.7495 0.0279 42673TIP3 OH284592 6.156 11.284 4.398 -0.6084 0.3182 -0.0492 42673TIP3 H184593 6.080 11.285 4.340 -0.5384 -0.6684 -0.1773 42673TIP3 H284594 6.132 11.222 4.467 0.5989 -1.0877 -0.8283 42674TIP3 OH284595 8.051 5.470 3.971 1.1243 0.0672 -0.1146 42674TIP3 H184596 8.027 5.562 3.974 3.1232 0.6975 -1.5263 42674TIP3 H284597 7.969 5.423 3.986 0.3433 2.0290 2.4223 42675TIP3 OH284598 9.585 1.486 0.979 -0.4616 -0.2670 0.5266 42675TIP3 H184599 9.645 1.485 1.053 -3.0075 0.1435 2.7488 42675TIP3 H284600 9.515 1.426 1.004 -1.7006 0.3176 -1.3105 42676TIP3 OH284601 1.306 0.743 10.314 -0.0834 0.4676 0.3833 42676TIP3 H184602 1.339 0.715 10.400 1.4851 1.8205 0.2602 42676TIP3 H284603 1.351 0.686 10.252 0.8053 1.1959 0.3279 42677TIP3 OH284604 4.702 6.963 3.083 -0.6385 0.2049 0.2952 42677TIP3 H184605 4.683 6.895 3.018 0.7359 -0.1003 0.1930 42677TIP3 H284606 4.725 7.040 3.031 -1.1489 0.4487 0.4219 42678TIP3 OH284607 3.232 5.919 10.157 0.3990 -0.3706 -0.5702 42678TIP3 H184608 3.237 5.826 10.178 -1.1082 0.1056 2.3702 42678TIP3 H284609 3.176 5.923 10.079 -1.5173 -1.8487 0.6387 42679TIP3 OH284610 3.786 9.451 1.198 -0.4547 0.1680 0.0328 42679TIP3 H184611 3.814 9.456 1.106 0.2640 0.3135 0.2570 42679TIP3 H284612 3.866 9.430 1.246 -1.0240 -1.0046 0.5184 42680TIP3 OH284613 3.933 2.867 9.016 -0.4249 -0.2006 -0.1035 42680TIP3 H184614 3.904 2.842 8.929 -1.2956 -2.1320 0.6878 42680TIP3 H284615 3.865 2.927 9.047 -0.6476 -0.3168 -0.3652 42681TIP3 OH284616 8.362 10.398 9.336 -0.8320 0.2827 0.6764 42681TIP3 H184617 8.453 10.377 9.314 -1.1653 -0.2220 -0.2883 42681TIP3 H284618 8.322 10.313 9.353 -0.8776 0.5793 2.1517 42682TIP3 OH284619 8.812 10.259 5.459 -0.3475 0.1051 -0.4968 42682TIP3 H184620 8.798 10.348 5.492 -0.0946 -0.2924 0.7435 42682TIP3 H284621 8.885 10.267 5.397 0.4628 0.5830 0.4925 42683TIP3 OH284622 2.962 7.249 1.993 0.1561 0.0082 0.0279 42683TIP3 H184623 2.874 7.232 1.961 -0.2111 -0.6685 1.3209 42683TIP3 H284624 3.009 7.166 1.982 0.1957 -0.0591 0.6544 42684TIP3 OH284625 10.617 8.705 1.714 -0.0732 0.7250 -0.5861 42684TIP3 H184626 10.554 8.647 1.672 -0.4959 0.3277 0.5456 42684TIP3 H284627 10.572 8.733 1.794 0.8310 1.1836 -0.2360 42685TIP3 OH284628 8.666 1.976 0.252 0.6517 -0.4814 0.1405 42685TIP3 H184629 8.752 2.017 0.255 0.2523 0.3531 1.3098 42685TIP3 H284630 8.605 2.048 0.271 -0.2762 -1.1134 -0.3827 42686TIP3 OH284631 10.093 7.793 0.040 -0.4382 0.0065 0.2078 42686TIP3 H184632 10.071 7.767 -0.050 -1.4428 -0.0259 0.4423 42686TIP3 H284633 10.154 7.866 0.030 1.4329 -1.5890 -0.4653 42687TIP3 OH284634 8.292 3.475 3.127 0.3480 -0.0578 0.0559 42687TIP3 H184635 8.268 3.420 3.053 -0.3057 1.8248 -1.2242 42687TIP3 H284636 8.208 3.509 3.161 0.7644 0.9857 0.0995 42688TIP3 OH284637 9.576 10.092 5.152 -0.2892 0.1478 -0.1156 42688TIP3 H184638 9.565 10.005 5.115 0.9498 -0.1806 0.2533 42688TIP3 H284639 9.541 10.084 5.241 -0.8206 0.2214 -0.3151 42689TIP3 OH284640 6.176 6.560 3.923 0.2837 0.1222 -0.0379 42689TIP3 H184641 6.189 6.649 3.891 -1.3854 0.7842 0.9769 42689TIP3 H284642 6.244 6.509 3.880 2.4999 2.1871 0.7278 42690TIP3 OH284643 3.145 1.560 3.469 -0.3434 -0.1283 -0.1473 42690TIP3 H184644 3.063 1.546 3.421 0.2906 0.7384 -1.5339 42690TIP3 H284645 3.130 1.641 3.519 -0.5168 -0.2542 0.0033 42691TIP3 OH284646 0.158 9.741 2.393 0.0042 -0.3912 -0.2377 42691TIP3 H184647 0.165 9.718 2.486 -1.5257 -0.3653 -0.0895 42691TIP3 H284648 0.232 9.697 2.352 -0.4441 -2.1211 0.6914 42692TIP3 OH284649 3.309 11.563 4.021 0.1271 -0.1057 -0.8029 42692TIP3 H184650 3.363 11.527 3.950 0.1218 -1.9753 0.0842 42692TIP3 H284651 3.220 11.538 3.998 -0.1069 0.9229 -1.0599 42693TIP3 OH284652 2.840 7.962 4.173 -0.3321 0.0471 0.0952 42693TIP3 H184653 2.844 7.901 4.246 -0.4585 0.1832 0.2164 42693TIP3 H284654 2.875 7.913 4.099 -0.8760 -0.3335 0.0815 42694TIP3 OH284655 4.957 9.196 5.248 0.0011 -0.2341 0.3106 42694TIP3 H184656 4.933 9.116 5.295 -2.6947 0.6375 0.6227 42694TIP3 H284657 4.971 9.261 5.318 -0.4757 0.2039 0.0010 42695TIP3 OH284658 0.130 8.377 12.005 -0.0808 -0.0537 0.0827 42695TIP3 H184659 0.145 8.467 12.034 -0.6197 0.1236 -0.1706 42695TIP3 H284660 0.078 8.386 11.926 -2.1320 -0.6439 1.2993 42696TIP3 OH284661 5.236 8.278 4.942 -0.1741 -0.1807 0.5309 42696TIP3 H184662 5.165 8.280 5.006 -0.5820 0.8087 0.0761 42696TIP3 H284663 5.246 8.185 4.920 -1.0359 -0.3757 0.9179 42697TIP3 OH284664 0.562 5.390 2.097 -0.0145 -0.0380 -0.0507 42697TIP3 H184665 0.654 5.399 2.118 -0.3249 0.4355 1.1616 42697TIP3 H284666 0.554 5.300 2.063 0.8817 -0.0664 -0.2042 42698TIP3 OH284667 8.037 6.189 3.522 0.3968 0.6378 -0.3001 42698TIP3 H184668 8.039 6.206 3.428 0.2018 1.7763 -0.1080 42698TIP3 H284669 7.949 6.214 3.550 -0.2620 -1.6318 -0.1375 42699TIP3 OH284670 8.139 0.667 2.948 1.0785 -0.2725 0.3836 42699TIP3 H184671 8.193 0.640 2.873 1.7880 2.7831 -0.3309 42699TIP3 H284672 8.111 0.756 2.926 -2.3738 -0.8630 1.8331 42700TIP3 OH284673 10.931 2.451 2.424 0.0032 0.0124 -0.4000 42700TIP3 H184674 10.949 2.361 2.397 -0.6786 0.1452 -1.3273 42700TIP3 H284675 10.889 2.491 2.348 -0.7410 0.7832 0.4004 42701TIP3 OH284676 3.965 8.479 3.430 0.4628 0.4010 0.2952 42701TIP3 H184677 3.988 8.571 3.415 -0.2777 0.5508 0.0286 42701TIP3 H284678 3.969 8.439 3.343 -0.8158 0.5694 0.1358 42702TIP3 OH284679 3.543 0.648 0.259 -0.6438 0.1959 0.6002 42702TIP3 H184680 3.530 0.566 0.307 -2.0200 1.1055 1.8264 42702TIP3 H284681 3.529 0.624 0.167 -3.1127 -0.5609 1.1124 42703TIP3 OH284682 10.247 2.552 9.788 -0.6252 0.1083 -0.1745 42703TIP3 H184683 10.182 2.594 9.845 0.2608 0.0836 0.8998 42703TIP3 H284684 10.276 2.623 9.730 -0.6086 0.4763 0.2721 42704TIP3 OH284685 3.908 8.039 4.557 -0.0036 0.6363 0.0532 42704TIP3 H184686 3.866 8.124 4.570 -3.0230 -0.5387 -1.0578 42704TIP3 H284687 3.891 7.991 4.638 1.1791 0.8518 0.4478 42705TIP3 OH284688 10.067 1.067 4.169 0.0199 -0.5809 0.4360 42705TIP3 H184689 10.040 1.098 4.083 2.2947 -1.4994 -0.7159 42705TIP3 H284690 10.021 1.124 4.231 -2.7028 -0.7135 -1.2873 42706TIP3 OH284691 7.895 11.488 0.042 -0.5519 -0.2267 -0.0379 42706TIP3 H184692 7.944 11.549 -0.013 -2.2062 0.8609 -0.3614 42706TIP3 H284693 7.924 11.401 0.012 -0.8735 0.3408 -2.1480 42707TIP3 OH284694 5.966 7.428 12.354 0.4624 0.1390 0.5792 42707TIP3 H184695 5.871 7.420 12.356 0.3148 1.6790 0.5764 42707TIP3 H284696 5.983 7.522 12.347 1.9779 -0.1535 -0.2156 42708TIP3 OH284697 7.097 7.307 3.070 0.1406 0.2111 -0.0821 42708TIP3 H184698 7.093 7.246 3.144 -0.7148 1.0253 0.5704 42708TIP3 H284699 7.014 7.294 3.024 -0.5477 1.6112 0.6926 42709TIP3 OH284700 5.396 3.976 0.434 0.1803 0.2126 0.2014 42709TIP3 H184701 5.392 3.885 0.406 -1.5349 0.7283 -1.4229 42709TIP3 H284702 5.485 4.004 0.412 0.3207 -0.7117 -0.4648 42710TIP3 OH284703 7.009 1.656 13.325 0.0706 0.4602 0.1204 42710TIP3 H184704 7.045 1.634 13.239 -0.9079 -1.0608 0.0719 42710TIP3 H284705 7.017 1.751 13.330 1.3870 0.4551 -1.0743 42711TIP3 OH284706 6.144 4.198 3.176 -0.0738 0.4476 0.4456 42711TIP3 H184707 6.124 4.247 3.096 0.9291 -0.9506 -0.7066 42711TIP3 H284708 6.058 4.183 3.216 -0.6161 1.0699 -0.4289 42712TIP3 OH284709 5.127 1.500 3.352 -0.4860 -0.7025 -0.3572 42712TIP3 H184710 5.043 1.511 3.396 0.4879 1.2576 1.1153 42712TIP3 H284711 5.109 1.524 3.261 -1.0763 2.1098 0.3996 42713TIP3 OH284712 11.389 9.368 12.270 -0.6127 0.0421 0.0296 42713TIP3 H184713 11.309 9.400 12.230 -1.0600 -0.2777 0.6454 42713TIP3 H284714 11.395 9.415 12.354 -0.6261 -0.5683 0.3799 42714TIP3 OH284715 1.707 10.147 2.573 0.8141 -0.0091 0.0962 42714TIP3 H184716 1.699 10.083 2.643 -1.5862 -0.6059 -0.6230 42714TIP3 H284717 1.755 10.102 2.504 1.5491 -0.0649 0.6384 42715TIP3 OH284718 3.164 1.235 0.297 0.5451 -0.0904 -0.3236 42715TIP3 H184719 3.253 1.248 0.330 -0.3593 1.4421 1.7394 42715TIP3 H284720 3.112 1.303 0.340 -1.9110 -1.7875 -0.3797 42716TIP3 OH284721 5.148 0.436 13.207 -0.0231 0.4942 0.1788 42716TIP3 H184722 5.163 0.345 13.232 -0.9358 0.4331 0.5813 42716TIP3 H284723 5.139 0.482 13.291 -2.2874 0.4456 0.0428 42717TIP3 OH284724 6.419 11.426 1.293 0.4771 -0.1487 0.1033 42717TIP3 H184725 6.425 11.431 1.388 -0.6589 1.5481 0.1356 42717TIP3 H284726 6.336 11.468 1.271 1.1637 0.3972 -1.6942 42718TIP3 OH284727 7.472 3.925 9.843 -0.0878 0.2640 0.1804 42718TIP3 H184728 7.505 3.840 9.875 0.7442 0.1532 -0.9228 42718TIP3 H284729 7.544 3.986 9.860 -0.7137 0.7783 1.0361 42719TIP3 OH284730 5.108 8.574 0.341 0.0251 0.0463 -0.6968 42719TIP3 H184731 5.102 8.484 0.307 0.8155 -0.4432 0.3874 42719TIP3 H284732 5.201 8.596 0.333 0.0514 0.2865 0.2089 42720TIP3 OH284733 4.089 9.476 0.271 0.4029 0.3814 0.2691 42720TIP3 H184734 4.104 9.556 0.221 1.2613 1.4586 2.1311 42720TIP3 H284735 4.174 9.456 0.311 -0.3628 -0.0909 1.7459 42721TIP3 OH284736 7.398 9.006 3.445 -0.1774 1.1067 0.0873 42721TIP3 H184737 7.302 9.000 3.446 -0.2208 1.7645 0.4511 42721TIP3 H284738 7.418 9.058 3.367 -0.0242 -0.2714 -0.8214 42722TIP3 OH284739 4.422 10.836 0.163 0.1395 -0.3191 -0.2466 42722TIP3 H184740 4.460 10.849 0.076 1.0362 -0.1582 0.1617 42722TIP3 H284741 4.357 10.767 0.150 2.0619 -2.1737 -0.5811 42723TIP3 OH284742 6.398 3.279 3.947 0.0917 0.4963 -0.4225 42723TIP3 H184743 6.309 3.242 3.954 -0.8576 2.5577 -0.8687 42723TIP3 H284744 6.455 3.202 3.949 -1.5814 -0.8319 1.4261 42724TIP3 OH284745 3.743 1.914 4.160 -0.2758 0.1451 -0.0905 42724TIP3 H184746 3.686 1.864 4.218 -1.3705 0.1948 -1.0902 42724TIP3 H284747 3.735 1.872 4.075 -1.9721 2.4934 -1.1955 42725TIP3 OH284748 7.063 10.573 4.100 0.4667 0.5016 0.3325 42725TIP3 H184749 7.030 10.621 4.176 2.1642 -2.3250 3.0914 42725TIP3 H284750 7.157 10.591 4.099 0.6490 -0.4162 -0.3504 42726TIP3 OH284751 6.127 2.957 0.916 0.1539 0.6619 -0.0387 42726TIP3 H184752 6.128 2.862 0.932 1.2720 0.8624 1.3209 42726TIP3 H284753 6.151 2.966 0.824 0.0943 -0.3715 -0.1701 42727TIP3 OH284754 9.157 9.151 12.202 0.1431 0.2628 0.4838 42727TIP3 H184755 9.233 9.164 12.258 1.8616 0.3085 -1.7302 42727TIP3 H284756 9.154 9.230 12.147 0.5709 -1.1930 -1.7339 42728TIP3 OH284757 8.141 8.426 0.919 0.3942 0.3604 0.0111 42728TIP3 H184758 8.132 8.431 0.824 0.8255 1.1851 -0.0004 42728TIP3 H284759 8.192 8.347 0.934 0.8469 0.5466 -0.4917 42729TIP3 OH284760 5.286 7.097 3.238 -0.3115 -0.2165 -0.2824 42729TIP3 H184761 5.233 7.024 3.207 0.7363 -1.1193 -0.0177 42729TIP3 H284762 5.377 7.069 3.224 0.1251 1.4596 -1.1330 42730TIP3 OH284763 10.229 11.635 2.188 -0.1744 0.3163 0.3235 42730TIP3 H184764 10.193 11.659 2.273 -1.1698 2.4789 -0.6209 42730TIP3 H284765 10.224 11.540 2.186 -1.6773 0.2894 2.0315 42731TIP3 OH284766 8.289 9.030 0.586 0.3183 -0.0428 -0.0010 42731TIP3 H184767 8.330 9.034 0.500 0.0564 -0.5354 -0.1538 42731TIP3 H284768 8.267 9.121 0.607 -0.4618 -0.0148 -0.8701 42732TIP3 OH284769 8.627 9.686 4.191 0.2875 -0.1309 0.4454 42732TIP3 H184770 8.632 9.608 4.245 -0.3786 -0.5183 -0.0400 42732TIP3 H284771 8.617 9.758 4.253 1.9567 -0.2914 0.9639 42733TIP3 OH284772 1.430 2.191 12.917 0.3088 0.0039 -0.0554 42733TIP3 H184773 1.353 2.134 12.915 0.6929 -0.5303 0.2672 42733TIP3 H284774 1.394 2.280 12.910 -0.4790 -0.1257 1.8079 42734TIP3 OH284775 3.194 10.817 2.878 0.0028 0.1079 0.8398 42734TIP3 H184776 3.222 10.821 2.786 -0.4791 1.1063 0.7127 42734TIP3 H284777 3.127 10.886 2.885 -1.5444 -1.3897 1.4115 42735TIP3 OH284778 7.003 7.184 1.606 -0.2068 0.1020 -0.0747 42735TIP3 H184779 7.050 7.252 1.559 -0.0430 -0.0622 -0.1499 42735TIP3 H284780 6.916 7.183 1.566 -1.0259 1.9039 1.5025 42736TIP3 OH284781 9.050 3.301 0.549 -0.2200 0.0635 0.1105 42736TIP3 H184782 8.988 3.238 0.585 0.8564 -1.2651 -0.2675 42736TIP3 H284783 8.999 3.355 0.490 -1.4233 0.3804 1.3854 42737TIP3 OH284784 8.544 9.812 5.238 -0.2387 0.1033 -0.5603 42737TIP3 H184785 8.458 9.832 5.273 0.5724 1.0706 0.9841 42737TIP3 H284786 8.595 9.891 5.252 0.8505 -0.3645 -1.6726 42738TIP3 OH284787 9.815 9.795 1.445 0.7504 0.8791 0.2753 42738TIP3 H184788 9.869 9.724 1.480 0.6915 -0.1775 -1.6701 42738TIP3 H284789 9.787 9.844 1.523 -0.0395 -1.7889 1.7780 42739TIP3 OH284790 6.157 6.891 2.708 -0.1927 0.0748 -0.3654 42739TIP3 H184791 6.090 6.875 2.642 0.2926 0.2526 -0.9125 42739TIP3 H284792 6.161 6.809 2.759 0.9386 -0.9054 -1.9305 42740TIP3 OH284793 8.514 6.027 3.258 -0.6223 0.3927 -0.2029 42740TIP3 H184794 8.438 6.077 3.289 -0.2667 -0.7948 2.9966 42740TIP3 H284795 8.566 6.014 3.337 1.3961 -1.4307 -1.7553 42741TIP3 OH284796 4.046 9.778 2.104 0.1967 0.1933 -0.0146 42741TIP3 H184797 4.137 9.783 2.136 0.3571 2.2163 -0.6147 42741TIP3 H284798 3.992 9.787 2.182 0.5415 0.9956 0.1357 42742TIP3 OH284799 10.654 1.476 12.398 0.1990 -0.1116 -0.6387 42742TIP3 H184800 10.732 1.488 12.453 0.6982 -0.4372 -1.2582 42742TIP3 H284801 10.581 1.473 12.460 0.9883 -3.2550 0.2920 42743TIP3 OH284802 2.727 1.407 1.743 -0.0598 -0.1994 0.2093 42743TIP3 H184803 2.807 1.457 1.726 0.0808 -0.0712 1.1684 42743TIP3 H284804 2.685 1.398 1.657 0.6858 0.2387 -0.2107 42744TIP3 OH284805 2.544 11.349 3.958 -0.5627 0.0050 0.3193 42744TIP3 H184806 2.532 11.342 3.864 -0.6668 -0.7950 0.3795 42744TIP3 H284807 2.601 11.275 3.980 2.1972 2.0219 0.4464 42745TIP3 OH284808 8.988 8.964 13.059 -0.0235 0.2350 -0.3450 42745TIP3 H184809 8.960 9.050 13.029 0.9373 0.4803 -0.5544 42745TIP3 H284810 9.070 8.948 13.013 -0.2882 -0.8818 -0.4654 42746TIP3 OH284811 7.820 2.058 12.927 0.1379 0.2682 0.2459 42746TIP3 H184812 7.816 2.041 12.833 -0.5470 2.4478 -0.1637 42746TIP3 H284813 7.840 1.972 12.965 -1.7528 -1.1469 -1.6778 42747TIP3 OH284814 5.017 8.090 1.487 -0.5898 -0.2909 -0.0909 42747TIP3 H184815 5.038 8.183 1.494 2.4630 -0.8342 -0.4431 42747TIP3 H284816 5.024 8.057 1.577 -2.0100 -0.1574 0.0864 42748TIP3 OH284817 6.057 8.842 1.415 0.1743 0.0405 0.0261 42748TIP3 H184818 6.077 8.900 1.342 1.8565 0.0532 0.4427 42748TIP3 H284819 6.134 8.849 1.472 -0.2130 -1.5204 0.7869 42749TIP3 OH284820 6.779 1.015 12.441 -0.3203 -0.2165 -0.3302 42749TIP3 H184821 6.703 1.067 12.413 -1.2587 -0.7896 1.0511 42749TIP3 H284822 6.852 1.077 12.441 -1.1824 0.8324 0.1756 42750TIP3 OH284823 6.978 0.867 1.356 0.0581 0.6157 -0.2179 42750TIP3 H184824 7.058 0.884 1.405 0.9036 1.9495 -1.9177 42750TIP3 H284825 6.936 0.953 1.348 -0.0477 0.4567 -1.7663 42751TIP3 OH284826 7.043 1.766 2.924 -0.0987 0.8877 -0.3433 42751TIP3 H184827 7.019 1.852 2.958 -0.1469 1.2126 -1.1769 42751TIP3 H284828 7.118 1.739 2.978 -0.5493 1.1104 0.4108 42752TIP3 OH284829 10.950 7.988 12.771 -0.1111 0.3038 0.1545 42752TIP3 H184830 10.930 7.949 12.856 -2.8750 -0.8792 -0.9185 42752TIP3 H284831 11.010 7.926 12.730 -0.7082 -0.3927 0.3144 42753TIP3 OH284832 6.103 11.038 10.350 0.1893 0.2557 -0.0963 42753TIP3 H184833 6.188 10.999 10.326 0.8651 -0.2345 2.7260 42753TIP3 H284834 6.118 11.132 10.345 0.9158 0.1761 0.3202 42754TIP3 OH284835 8.463 9.201 10.237 0.5145 -0.5693 0.8886 42754TIP3 H184836 8.385 9.146 10.237 0.4191 -0.5723 -2.0605 42754TIP3 H284837 8.536 9.140 10.246 0.4039 -1.3292 -2.1931 42755TIP3 OH284838 9.480 11.467 0.794 0.1760 0.9502 0.3240 42755TIP3 H184839 9.457 11.472 0.886 -0.3099 0.7746 0.2145 42755TIP3 H284840 9.505 11.376 0.779 0.4755 1.0302 0.3320 42756TIP3 OH284841 5.227 7.741 11.446 -0.5972 -1.0692 0.0752 42756TIP3 H184842 5.131 7.738 11.453 -0.8028 2.1305 0.1308 42756TIP3 H284843 5.256 7.775 11.531 0.4192 -0.3274 -0.5429 42757TIP3 OH284844 0.004 7.242 9.397 -0.2190 -0.0138 0.7057 42757TIP3 H184845 0.021 7.333 9.375 0.1167 -0.0112 0.9706 42757TIP3 H284846 0.020 7.237 9.492 -1.8310 0.0353 1.0148 42758TIP3 OH284847 7.426 1.523 2.544 -0.1412 0.3612 0.1577 42758TIP3 H184848 7.441 1.526 2.450 -0.8696 -2.4258 -0.1128 42758TIP3 H284849 7.350 1.466 2.555 0.0029 0.5062 2.4687 42759TIP3 OH284850 10.412 10.015 4.679 -0.0306 0.6077 0.2625 42759TIP3 H184851 10.457 10.069 4.614 2.7922 1.5029 2.7035 42759TIP3 H284852 10.482 9.961 4.718 -2.1934 -2.4872 0.2162 42760TIP3 OH284853 8.561 8.407 13.431 0.2479 -0.4319 -0.1798 42760TIP3 H184854 8.624 8.477 13.415 1.0232 -1.1962 -0.5578 42760TIP3 H284855 8.613 8.335 13.468 -0.6898 -0.4843 1.1036 42761TIP3 OH284856 7.204 7.094 4.215 -0.5388 0.1226 -0.2465 42761TIP3 H184857 7.208 7.051 4.301 0.9568 0.3149 -0.1954 42761TIP3 H284858 7.113 7.123 4.207 -0.2070 2.2876 2.3746 42762TIP3 OH284859 6.471 5.477 4.911 0.2112 -0.5373 -0.5145 42762TIP3 H184860 6.543 5.480 4.848 0.1412 0.7324 -0.5719 42762TIP3 H284861 6.392 5.473 4.858 0.1068 1.4850 -0.5776 42763TIP3 OH284862 1.177 2.552 3.538 -0.4181 -0.0715 0.4783 42763TIP3 H184863 1.248 2.521 3.481 -0.7221 1.0263 -0.5222 42763TIP3 H284864 1.176 2.489 3.610 3.3860 1.2678 2.0102 42764TIP3 OH284865 3.685 0.732 0.992 0.3821 -0.3732 -0.0226 42764TIP3 H184866 3.631 0.793 0.941 0.4407 -1.3403 -1.2763 42764TIP3 H284867 3.740 0.688 0.928 0.5322 -1.5608 0.8771 42765TIP3 OH284868 3.032 3.795 0.744 -0.6653 0.1398 -0.2512 42765TIP3 H184869 2.955 3.796 0.801 -0.5130 -1.2377 0.0031 42765TIP3 H284870 3.074 3.711 0.760 0.3143 0.4187 -1.1771 42766TIP3 OH284871 6.485 1.146 4.898 0.4967 -0.0006 -0.5625 42766TIP3 H184872 6.564 1.195 4.875 0.3528 -0.4834 -2.1923 42766TIP3 H284873 6.498 1.060 4.858 -1.2166 0.2016 -1.6361 42767TIP3 OH284874 7.930 1.778 0.245 -0.3489 0.0065 0.4320 42767TIP3 H184875 7.982 1.825 0.180 -1.1919 0.4802 0.0924 42767TIP3 H284876 7.939 1.685 0.221 -0.1704 0.1344 0.0034 42768TIP3 OH284877 8.848 6.655 4.675 -0.4415 0.2230 -0.2105 42768TIP3 H184878 8.843 6.722 4.608 0.0321 1.6962 1.1699 42768TIP3 H284879 8.788 6.685 4.744 0.2671 -0.4182 0.7175 42769TIP3 OH284880 9.728 10.961 1.911 -0.1950 -0.0561 0.0619 42769TIP3 H184881 9.648 11.003 1.945 -0.1371 -0.1887 0.3637 42769TIP3 H284882 9.742 10.886 1.969 -0.3743 -0.5739 -0.5654 42770TIP3 OH284883 2.823 5.101 10.859 0.0693 -0.1139 -0.1236 42770TIP3 H184884 2.832 5.084 10.953 -0.1115 1.0163 0.1057 42770TIP3 H284885 2.730 5.120 10.847 0.3572 1.3107 -0.2512 42771TIP3 OH284886 10.073 8.088 4.245 -0.7678 0.1208 -0.3321 42771TIP3 H184887 10.099 7.996 4.256 0.4329 0.2335 -1.8826 42771TIP3 H284888 10.035 8.112 4.330 0.3447 -1.3473 0.6435 42772TIP3 OH284889 4.883 11.169 9.574 0.1125 0.2599 -0.3541 42772TIP3 H184890 4.939 11.241 9.605 -1.0683 1.4995 -0.9939 42772TIP3 H284891 4.943 11.112 9.526 1.3806 -0.0817 1.5143 42773TIP3 OH284892 3.746 8.880 3.425 -0.4781 0.1619 0.4051 42773TIP3 H184893 3.787 8.966 3.424 -0.5134 0.1761 -0.1604 42773TIP3 H284894 3.687 8.880 3.349 0.8761 -0.9860 -0.7049 42774TIP3 OH284895 8.087 3.030 1.490 -0.1281 -0.8921 0.1180 42774TIP3 H184896 8.142 3.093 1.537 -1.6419 1.2127 -0.7966 42774TIP3 H284897 8.082 2.955 1.549 0.5948 0.3800 1.9015 42775TIP3 OH284898 6.546 9.377 1.132 0.1804 0.3614 0.1829 42775TIP3 H184899 6.627 9.417 1.101 1.2605 -2.8206 -1.5530 42775TIP3 H284900 6.477 9.415 1.076 0.5882 2.1116 0.7975 42776TIP3 OH284901 7.370 8.622 1.509 -0.0380 0.6669 -0.5720 42776TIP3 H184902 7.440 8.573 1.552 -2.9016 -1.5518 2.0446 42776TIP3 H284903 7.386 8.713 1.533 1.0934 0.0206 1.3973 42777TIP3 OH284904 5.694 8.462 5.355 -0.0887 -0.1253 -0.0673 42777TIP3 H184905 5.649 8.377 5.357 0.8246 -0.6548 -1.0078 42777TIP3 H284906 5.781 8.443 5.391 -0.4564 0.8034 1.3823 42778TIP3 OH284907 3.524 10.250 0.212 -0.0338 -0.2120 -0.2869 42778TIP3 H184908 3.516 10.163 0.252 3.7921 -0.8618 -0.5707 42778TIP3 H284909 3.480 10.308 0.274 1.5222 -1.7825 2.5364 42779TIP3 OH284910 11.364 1.440 2.405 0.2326 0.4346 0.2154 42779TIP3 H184911 11.398 1.496 2.475 -0.3929 0.3562 0.5910 42779TIP3 H284912 11.299 1.495 2.361 1.8417 1.1204 -1.4493 42780TIP3 OH284913 5.448 1.657 2.579 0.6853 -0.0419 0.8152 42780TIP3 H184914 5.388 1.584 2.567 1.2748 -0.1706 -1.8577 42780TIP3 H284915 5.394 1.726 2.617 -1.0709 -0.2965 -1.0741 42781TIP3 OH284916 8.146 8.870 2.374 0.7032 0.4181 -0.2488 42781TIP3 H184917 8.229 8.917 2.371 0.4376 0.9046 -0.2541 42781TIP3 H284918 8.080 8.938 2.357 0.2116 0.3283 1.1465 42782TIP3 OH284919 7.775 5.476 3.348 0.2976 0.0566 0.4289 42782TIP3 H184920 7.693 5.433 3.373 -1.5469 1.5743 -2.4336 42782TIP3 H284921 7.791 5.539 3.417 -2.3670 1.3888 -0.0347 42783TIP3 OH284922 8.220 6.527 1.534 -0.4255 -0.1776 -0.4385 42783TIP3 H184923 8.307 6.487 1.523 -0.8792 -1.3079 -0.0705 42783TIP3 H284924 8.168 6.490 1.462 -1.2018 -1.2876 0.6593 42784TIP3 OH284925 0.126 5.590 1.918 -0.5334 0.0427 0.1272 42784TIP3 H184926 0.177 5.554 1.991 0.7052 0.9792 -0.2403 42784TIP3 H284927 0.152 5.537 1.843 -0.3221 0.3359 -0.0067 42785TIP3 OH284928 9.904 8.971 3.060 0.8173 -0.4598 0.7291 42785TIP3 H184929 9.937 8.894 3.015 1.5303 -0.1067 0.6297 42785TIP3 H284930 9.924 8.956 3.152 2.9819 0.5511 0.4859 42786TIP3 OH284931 4.115 7.520 2.863 0.0317 0.8482 0.4079 42786TIP3 H184932 4.178 7.591 2.875 -0.1086 0.9334 0.6309 42786TIP3 H284933 4.135 7.459 2.934 0.4003 0.4803 -0.0001 42787TIP3 OH284934 2.706 1.670 1.858 -0.3376 -0.4772 0.0185 42787TIP3 H184935 2.703 1.576 1.842 2.0631 -0.5962 -0.1236 42787TIP3 H284936 2.750 1.679 1.942 1.3371 0.5287 -0.9105 42788TIP3 OH284937 0.054 0.578 3.875 0.1149 0.1617 0.4954 42788TIP3 H184938 0.069 0.518 3.802 1.4051 0.5595 0.4048 42788TIP3 H284939 -0.041 0.590 3.877 -0.0015 -0.3976 -0.6719 42789TIP3 OH284940 0.053 0.375 3.711 -0.4636 -0.3532 0.5795 42789TIP3 H184941 0.127 0.315 3.711 0.3787 0.6490 1.7426 42789TIP3 H284942 -0.013 0.332 3.766 -0.1178 -0.5103 0.8707 42790TIP3 OH284943 6.167 0.171 2.191 0.4503 -0.3611 -0.0958 42790TIP3 H184944 6.218 0.204 2.265 1.1528 -0.8322 -0.3595 42790TIP3 H284945 6.143 0.249 2.141 0.1101 -0.0550 0.5344 42791TIP3 OH284946 10.200 5.075 1.929 0.0421 -0.1203 -0.5009 42791TIP3 H184947 10.116 5.070 1.884 -0.6142 1.7460 0.3953 42791TIP3 H284948 10.240 5.156 1.897 0.3110 0.3626 0.9617 42792TIP3 OH284949 2.915 3.310 1.901 0.1374 0.0650 0.1804 42792TIP3 H184950 2.941 3.400 1.920 -0.5216 0.1985 0.4857 42792TIP3 H284951 2.821 3.308 1.917 -0.2263 -0.1822 -1.6829 42793TIP3 OH284952 10.860 9.549 11.168 0.1405 0.3036 0.4311 42793TIP3 H184953 10.776 9.531 11.210 -2.2551 0.1747 -3.8645 42793TIP3 H284954 10.856 9.642 11.145 0.5028 -0.0085 -1.0000 42794TIP3 OH284955 4.903 5.414 1.270 -0.2639 0.2482 -0.1741 42794TIP3 H184956 4.975 5.364 1.308 -0.6860 0.5075 1.0147 42794TIP3 H284957 4.859 5.354 1.210 -0.1474 -0.4791 0.4649 42795TIP3 OH284958 5.764 0.140 4.930 -0.1242 -0.3844 -0.0960 42795TIP3 H184959 5.785 0.233 4.918 0.6501 -0.7071 -1.4580 42795TIP3 H284960 5.669 0.134 4.917 -0.1169 0.1532 -0.3920 42796TIP3 OH284961 10.650 0.962 0.232 -0.2493 0.4809 0.3889 42796TIP3 H184962 10.736 0.921 0.237 -0.2839 0.5470 2.0893 42796TIP3 H284963 10.658 1.024 0.159 0.9701 0.1171 0.1832 42797TIP3 OH284964 8.381 1.518 2.081 0.5618 0.0364 -0.1585 42797TIP3 H184965 8.316 1.558 2.139 0.9523 -1.5028 1.4375 42797TIP3 H284966 8.333 1.501 2.000 -0.4575 0.7714 0.2605 42798TIP3 OH284967 3.845 9.970 11.528 0.0170 -0.3375 0.2543 42798TIP3 H184968 3.758 10.002 11.503 -0.6867 -1.2022 1.4588 42798TIP3 H284969 3.842 9.876 11.509 0.7197 -0.3634 0.2334 42799TIP3 OH284970 2.461 5.050 1.605 0.4207 -0.1685 0.1630 42799TIP3 H184971 2.452 5.050 1.510 2.0338 2.0911 -0.0830 42799TIP3 H284972 2.449 5.142 1.630 0.5871 -0.6189 2.0728 42800TIP3 OH284973 7.439 10.825 9.044 -0.2453 -0.5071 -0.5861 42800TIP3 H184974 7.530 10.825 9.075 -1.2427 0.7639 2.7255 42800TIP3 H284975 7.415 10.917 9.042 -1.7455 -0.8780 -0.4975 42801TIP3 OH284976 11.404 2.082 2.869 0.2511 0.7737 -0.0663 42801TIP3 H184977 11.480 2.135 2.893 0.7820 -0.6867 1.7532 42801TIP3 H284978 11.409 2.006 2.927 -1.5187 -0.3343 -1.2687 42802TIP3 OH284979 6.020 11.046 13.228 -0.0707 0.6136 0.3398 42802TIP3 H184980 6.059 11.132 13.238 2.7617 -0.5777 0.4635 42802TIP3 H284981 6.058 11.011 13.147 -0.6356 -0.7809 0.6394 42803TIP3 OH284982 3.643 9.805 3.002 -0.2769 0.0634 0.1758 42803TIP3 H184983 3.675 9.851 2.925 -0.9657 0.0352 -0.1311 42803TIP3 H284984 3.605 9.874 3.057 2.7698 0.5712 1.8908 42804TIP3 OH284985 2.245 2.232 2.482 -0.0389 0.0833 -0.8360 42804TIP3 H184986 2.230 2.261 2.572 -2.8144 0.1958 -1.2496 42804TIP3 H284987 2.163 2.190 2.456 2.1940 -4.2716 -1.7879 42805TIP3 OH284988 3.381 9.674 3.993 -0.7186 0.1259 -0.2749 42805TIP3 H184989 3.331 9.596 4.015 0.2459 -0.9448 -1.7031 42805TIP3 H284990 3.460 9.668 4.046 -0.4753 -0.0754 -0.6552 42806TIP3 OH284991 5.329 9.413 11.522 0.1436 0.0899 0.0107 42806TIP3 H184992 5.301 9.395 11.612 -0.8229 -0.8489 -0.4631 42806TIP3 H284993 5.411 9.462 11.532 -0.7904 1.4666 1.4100 42807TIP3 OH284994 1.203 1.030 3.167 0.0762 -0.9234 -0.1954 42807TIP3 H184995 1.159 1.088 3.229 -1.0903 2.0483 -3.4953 42807TIP3 H284996 1.132 0.988 3.118 0.9466 -3.4786 0.5417 42808TIP3 OH284997 7.117 8.516 2.684 -0.1475 0.0949 0.4847 42808TIP3 H184998 7.058 8.444 2.705 -2.4688 1.3163 -1.2989 42808TIP3 H284999 7.204 8.478 2.689 -1.1889 -2.4136 1.0988 42809TIP3 OH285000 5.668 0.504 13.143 -0.1913 0.2111 0.5005 42809TIP3 H185001 5.640 0.576 13.199 -0.1047 -0.8960 2.0210 42809TIP3 H285002 5.631 0.426 13.184 -1.6810 -0.5097 -2.0095 42810TIP3 OH285003 10.620 3.950 1.273 0.2786 0.3193 -0.1413 42810TIP3 H185004 10.695 3.994 1.314 1.1027 -0.4346 -0.8209 42810TIP3 H285005 10.641 3.947 1.180 -1.5892 2.0323 -0.6896 42811TIP3 OH285006 3.149 7.473 4.255 0.0875 0.2926 -0.0821 42811TIP3 H185007 3.171 7.398 4.199 0.2216 0.6378 -0.4938 42811TIP3 H285008 3.191 7.454 4.339 0.5813 0.1740 -0.3577 42812TIP3 OH285009 2.542 5.476 4.574 -0.6898 0.6437 0.0644 42812TIP3 H185010 2.456 5.437 4.590 -0.3498 0.4296 1.4880 42812TIP3 H285011 2.522 5.564 4.542 -1.4864 1.1655 1.8470 42813TIP3 OH285012 7.155 10.328 2.685 0.1304 -0.2204 -0.4285 42813TIP3 H185013 7.136 10.242 2.648 0.9684 -0.2998 -0.7062 42813TIP3 H285014 7.233 10.358 2.638 -0.9954 1.3562 -1.3880 42814TIP3 OH285015 5.728 1.729 1.658 -0.0570 0.2998 0.9434 42814TIP3 H185016 5.786 1.676 1.604 -0.1182 -0.0795 1.2423 42814TIP3 H285017 5.721 1.813 1.612 -1.4225 -0.5596 -0.4942 42815TIP3 OH285018 1.955 6.542 4.606 0.1026 -0.1201 -0.0486 42815TIP3 H185019 1.931 6.457 4.569 2.6240 -0.0585 -2.1003 42815TIP3 H285020 1.883 6.600 4.581 -0.3493 -1.0605 -1.0201 42816TIP3 OH285021 3.641 6.783 4.204 0.1983 0.3277 0.3132 42816TIP3 H185022 3.689 6.713 4.249 -0.4983 -0.1335 0.3471 42816TIP3 H285023 3.669 6.863 4.248 2.8128 0.3919 -1.2260 42817TIP3 OH285024 8.955 7.007 13.448 0.2393 -0.1299 -0.1246 42817TIP3 H185025 8.940 7.018 13.541 -1.6035 -0.0099 -0.4057 42817TIP3 H285026 8.930 6.916 13.430 -1.1750 0.3580 -0.7853 42818TIP3 OH285027 8.792 4.778 0.855 -0.2441 0.7963 -0.1118 42818TIP3 H185028 8.768 4.862 0.895 -2.0550 -0.1322 0.9289 42818TIP3 H285029 8.741 4.714 0.904 0.9994 -0.9136 -0.9629 42819TIP3 OH285030 6.579 9.851 0.545 -0.3953 -0.3106 0.0021 42819TIP3 H185031 6.597 9.817 0.632 -0.9716 0.9284 0.6349 42819TIP3 H285032 6.545 9.776 0.496 0.5960 -1.1855 0.6198 42820TIP3 OH285033 11.206 0.013 9.278 -0.0911 -0.1243 -0.3091 42820TIP3 H185034 11.244 -0.068 9.244 -1.0575 -0.4885 -0.5511 42820TIP3 H285035 11.274 0.079 9.263 -0.1072 -0.4574 -2.0744 42821TIP3 OH285036 4.674 3.963 1.053 -0.6650 -0.0952 0.6568 42821TIP3 H185037 4.762 3.929 1.040 1.0753 3.4072 1.8847 42821TIP3 H285038 4.653 3.941 1.144 -1.5437 -1.7945 0.0698 42822TIP3 OH285039 8.463 5.380 1.390 0.0201 -0.9945 -0.1233 42822TIP3 H185040 8.497 5.463 1.358 0.1602 -0.1984 1.9383 42822TIP3 H285041 8.404 5.350 1.320 -0.4164 1.0749 -0.7300 42823TIP3 OH285042 10.438 7.584 3.336 0.1375 0.8046 0.0808 42823TIP3 H185043 10.431 7.515 3.271 0.7526 1.2928 -0.5289 42823TIP3 H285044 10.413 7.664 3.290 2.8434 1.5446 -0.3086 42824TIP3 OH285045 3.105 10.896 3.773 -0.5188 0.0205 0.3929 42824TIP3 H185046 3.056 10.944 3.840 -0.2357 0.1134 0.5354 42824TIP3 H285047 3.080 10.937 3.691 -0.0761 0.5862 0.5366 42825TIP3 OH285048 1.762 10.231 12.556 0.0237 0.1374 -0.7848 42825TIP3 H185049 1.692 10.246 12.492 -1.4134 2.0479 1.0804 42825TIP3 H285050 1.732 10.276 12.635 3.2787 0.8551 0.1862 42826TIP3 OH285051 9.916 6.999 1.363 0.2158 -0.7071 0.5011 42826TIP3 H185052 9.962 7.067 1.412 -1.1100 2.5878 -2.3935 42826TIP3 H285053 9.831 6.991 1.406 0.5564 -0.9575 1.1459 42827TIP3 OH285054 6.976 7.712 0.620 -0.0977 -0.6038 0.0253 42827TIP3 H185055 6.985 7.625 0.657 1.1576 0.3009 2.0041 42827TIP3 H285056 7.056 7.758 0.646 -0.8376 1.2152 -0.7276 42828TIP3 OH285057 4.435 0.623 1.307 -0.2051 -0.1032 0.3863 42828TIP3 H185058 4.407 0.532 1.300 0.5987 -0.2977 -0.6663 42828TIP3 H285059 4.397 0.665 1.230 0.7669 0.0559 -0.0248 42829TIP3 OH285060 5.844 8.956 13.252 0.0967 -0.1284 0.2882 42829TIP3 H185061 5.801 9.013 13.316 -0.8668 0.4801 -0.8595 42829TIP3 H285062 5.905 8.904 13.304 -0.3194 0.6661 1.6325 42830TIP3 OH285063 6.040 8.168 1.457 -0.2116 0.1792 -0.0369 42830TIP3 H185064 6.073 8.215 1.380 0.0231 -0.3074 -0.2367 42830TIP3 H285065 6.108 8.179 1.523 -0.3371 0.4546 0.0467 42831TIP3 OH285066 1.545 8.308 12.423 -0.0514 -0.4372 0.3803 42831TIP3 H185067 1.543 8.369 12.349 -0.6420 -0.5301 0.3120 42831TIP3 H285068 1.606 8.240 12.396 -0.7293 -0.7959 -0.3011 42832TIP3 OH285069 3.607 8.570 0.166 -0.6227 0.1934 -0.9462 42832TIP3 H185070 3.542 8.640 0.172 1.0606 1.7503 -0.0190 42832TIP3 H285071 3.589 8.513 0.241 0.4271 1.8919 0.6815 42833TIP3 OH285072 7.223 9.937 3.395 -0.1175 -0.3316 0.2421 42833TIP3 H185073 7.170 9.884 3.454 1.3491 0.9390 2.8730 42833TIP3 H285074 7.198 10.027 3.415 -0.6156 0.1578 -2.2165 42834TIP3 OH285075 6.065 3.076 2.414 -0.0416 0.4159 -0.1216 42834TIP3 H185076 6.038 3.097 2.325 1.4517 -2.0827 -1.2642 42834TIP3 H285077 6.100 3.159 2.449 -1.8277 1.7487 -1.3370 42835TIP3 OH285078 7.297 7.314 13.237 -0.1895 0.3556 -0.1420 42835TIP3 H185079 7.236 7.351 13.301 -0.3343 1.0846 -0.6797 42835TIP3 H285080 7.371 7.283 13.288 -1.0262 -0.5851 0.5310 42836TIP3 OH285081 6.050 0.046 4.818 -0.1679 -0.3214 -0.2915 42836TIP3 H185082 5.965 0.004 4.800 -0.2318 -0.0988 -0.5183 42836TIP3 H285083 6.059 0.042 4.913 -0.9437 0.6375 -0.1613 42837TIP3 OH285084 1.761 6.389 12.042 0.2744 0.6532 0.5040 42837TIP3 H185085 1.669 6.412 12.050 -0.3614 -1.5303 0.1000 42837TIP3 H285086 1.777 6.328 12.114 0.4025 -1.7449 -1.4314 42838TIP3 OH285087 0.293 8.960 4.862 -0.3821 0.5049 -0.2285 42838TIP3 H185088 0.252 8.948 4.947 1.0189 0.1549 0.4209 42838TIP3 H285089 0.290 8.873 4.822 0.2203 0.3563 0.0490 42839TIP3 OH285090 11.147 4.022 4.346 -0.3793 -0.2807 -0.2002 42839TIP3 H185091 11.156 3.927 4.344 1.5054 -0.1505 0.3757 42839TIP3 H285092 11.056 4.036 4.373 -0.3406 -1.9316 0.9676 42840TIP3 OH285093 9.921 11.189 3.163 0.1746 0.1153 -0.1168 42840TIP3 H185094 9.867 11.154 3.092 -0.0522 -0.7610 0.4648 42840TIP3 H285095 9.859 11.214 3.231 0.4260 0.2159 0.0795 42841TIP3 OH285096 2.765 7.379 3.105 -0.0930 0.5027 -0.2250 42841TIP3 H185097 2.722 7.301 3.071 -0.2503 1.0998 -1.4408 42841TIP3 H285098 2.698 7.422 3.158 1.0777 -2.1117 3.8219 42842TIP3 OH285099 9.953 9.771 2.858 -0.0268 0.4767 0.0934 42842TIP3 H185100 9.908 9.722 2.926 1.2798 -2.5298 -1.0005 42842TIP3 H285101 9.889 9.782 2.788 -1.5053 3.9489 1.7648 42843TIP3 OH285102 7.243 8.186 1.155 0.4404 -0.2919 0.1536 42843TIP3 H185103 7.296 8.108 1.141 1.2044 0.4480 -1.2073 42843TIP3 H285104 7.287 8.232 1.227 0.7503 -0.4411 0.0595 42844TIP3 OH285105 11.542 9.572 2.774 0.0722 0.3123 0.4085 42844TIP3 H185106 11.529 9.516 2.698 -1.5680 2.5212 -1.0785 42844TIP3 H285107 11.513 9.519 2.848 1.6830 -1.8922 -0.4502 42845TIP3 OH285108 9.797 10.579 10.964 0.5303 0.6192 0.1142 42845TIP3 H185109 9.723 10.636 10.986 -1.8322 -1.5480 -1.5564 42845TIP3 H285110 9.847 10.629 10.899 -0.4380 1.5148 0.0217 42846TIP3 OH285111 3.376 0.634 0.927 -0.3892 -0.1389 -0.1838 42846TIP3 H185112 3.306 0.618 0.864 -0.2447 0.1485 -0.4230 42846TIP3 H285113 3.409 0.547 0.949 0.1043 -0.2037 -1.1288 42847TIP3 OH285114 9.102 2.820 1.949 -0.4108 0.4899 0.0126 42847TIP3 H185115 9.030 2.792 1.892 -0.3858 0.5398 -0.0456 42847TIP3 H285116 9.071 2.900 1.990 0.1278 1.2937 -1.0728 42848TIP3 OH285117 1.923 0.509 4.659 0.4834 0.2060 0.5048 42848TIP3 H185118 1.873 0.467 4.729 0.0893 0.4510 0.3777 42848TIP3 H285119 1.872 0.587 4.637 -0.8520 -1.2215 -1.9150 42849TIP3 OH285120 4.456 7.051 2.694 0.0972 0.0030 -0.8627 42849TIP3 H185121 4.383 7.076 2.638 -0.2019 -0.1231 -0.5285 42849TIP3 H285122 4.456 6.955 2.693 0.1752 0.0013 -0.7525 42850TIP3 OH285123 7.166 10.605 9.458 0.0952 0.2619 -0.0735 42850TIP3 H185124 7.207 10.677 9.506 0.3771 -0.6800 1.1430 42850TIP3 H285125 7.073 10.615 9.476 0.0257 0.9033 -0.7415 42851TIP3 OH285126 5.779 1.661 4.449 0.0649 -0.7673 -0.3593 42851TIP3 H185127 5.774 1.684 4.542 1.8576 -1.6708 -0.0022 42851TIP3 H285128 5.831 1.732 4.410 -1.4345 0.0889 -0.8862 42852TIP3 OH285129 5.856 10.261 2.044 0.6109 0.5629 0.0595 42852TIP3 H185130 5.943 10.301 2.045 0.2750 1.4385 -1.8274 42852TIP3 H285131 5.799 10.328 2.007 -0.5941 -0.5234 -0.1363 42853TIP3 OH285132 5.681 4.107 3.596 0.3091 -0.4898 -0.3700 42853TIP3 H185133 5.646 4.018 3.608 0.5070 -0.3352 1.7170 42853TIP3 H285134 5.775 4.095 3.585 0.3728 -0.5363 0.1950 42854TIP3 OH285135 5.811 6.478 3.393 -0.3025 -0.4989 0.3247 42854TIP3 H185136 5.809 6.455 3.300 0.8679 -0.1025 0.1903 42854TIP3 H285137 5.877 6.547 3.400 -1.2228 0.3272 1.2724 42855TIP3 OH285138 8.367 11.151 4.820 0.0592 -0.6765 -0.6258 42855TIP3 H185139 8.434 11.087 4.795 -1.8665 -2.4529 -1.5027 42855TIP3 H285140 8.307 11.154 4.746 0.3716 2.7060 -0.9110 42856TIP3 OH285141 5.435 10.609 0.645 0.2017 -0.4547 0.1822 42856TIP3 H185142 5.432 10.634 0.737 -0.4025 3.1509 -0.6633 42856TIP3 H285143 5.345 10.587 0.622 0.1712 -0.3654 0.2175 42857TIP3 OH285144 0.829 10.174 12.918 0.2106 -0.2163 0.5330 42857TIP3 H185145 0.923 10.185 12.911 0.1617 -0.6243 -1.2617 42857TIP3 H285146 0.800 10.250 12.969 1.3856 0.4573 0.2265 42858TIP3 OH285147 7.012 0.701 8.911 -0.2226 0.5181 -0.1448 42858TIP3 H185148 7.042 0.617 8.877 -0.7866 0.1626 0.2269 42858TIP3 H285149 7.049 0.766 8.851 1.0630 0.0835 0.1497 42859TIP3 OH285150 3.907 1.473 11.154 0.0817 0.3309 0.2531 42859TIP3 H185151 3.930 1.550 11.101 0.3204 0.3068 0.3182 42859TIP3 H285152 3.846 1.424 11.100 -0.6726 0.9551 0.5234 42860TIP3 OH285153 3.505 10.575 5.201 -0.0120 -0.4727 0.3706 42860TIP3 H185154 3.464 10.659 5.223 1.8778 0.7557 -0.5383 42860TIP3 H285155 3.461 10.548 5.120 2.6990 2.3047 -2.2730 42861TIP3 OH285156 0.347 2.144 2.006 1.0354 0.3031 -0.1054 42861TIP3 H185157 0.301 2.060 2.006 0.1107 0.7444 1.6318 42861TIP3 H285158 0.379 2.155 1.917 1.4762 -2.0389 -0.2912 42862TIP3 OH285159 8.210 0.581 2.423 0.3329 -0.2993 -0.0919 42862TIP3 H185160 8.139 0.548 2.368 0.1286 -1.8747 1.0637 42862TIP3 H285161 8.246 0.655 2.373 -1.3129 -0.2213 -1.2546 42863TIP3 OH285162 3.873 4.288 0.352 0.3898 -0.1726 -0.0215 42863TIP3 H185163 3.868 4.335 0.269 -0.5303 0.7550 0.5356 42863TIP3 H285164 3.829 4.204 0.335 -1.3168 0.6924 -0.0340 42864TIP3 OH285165 7.960 5.930 0.554 0.3058 0.0364 -0.2751 42864TIP3 H185166 7.967 6.022 0.529 1.7768 0.4604 1.4936 42864TIP3 H285167 7.932 5.886 0.474 0.2950 1.9002 -1.3643 42865TIP3 OH285168 5.292 4.526 2.287 -0.0630 0.6448 -0.0509 42865TIP3 H185169 5.327 4.560 2.369 -0.9559 1.6466 -0.0483 42865TIP3 H285170 5.215 4.581 2.270 -0.9898 -0.7613 -0.5894 42866TIP3 OH285171 7.710 2.572 2.126 -0.7625 -0.3308 0.0965 42866TIP3 H185172 7.628 2.523 2.120 0.1063 -1.6679 -2.6179 42866TIP3 H285173 7.762 2.539 2.053 1.1227 2.4860 0.0384 42867TIP3 OH285174 0.153 8.322 3.954 -0.4117 0.2773 0.4658 42867TIP3 H185175 0.150 8.338 3.860 -1.1580 0.5852 0.5363 42867TIP3 H285176 0.242 8.288 3.970 -0.0734 0.8096 -0.2468 42868TIP3 OH285177 9.175 8.867 12.510 -0.2640 0.2255 0.8461 42868TIP3 H185178 9.114 8.794 12.507 -0.5952 0.5391 -0.6267 42868TIP3 H285179 9.133 8.936 12.458 -0.0793 1.5696 2.4122 42869TIP3 OH285180 7.693 8.830 1.706 -0.3118 -0.1139 -0.2397 42869TIP3 H185181 7.613 8.791 1.742 0.3246 -0.8228 0.4663 42869TIP3 H285182 7.695 8.918 1.742 0.0792 -0.6642 1.1676 42870TIP3 OH285183 5.390 9.149 4.158 0.1938 -0.1559 0.0556 42870TIP3 H185184 5.319 9.176 4.099 -0.3905 0.5773 1.0667 42870TIP3 H285185 5.348 9.141 4.244 1.1631 -0.5862 0.5006 42871TIP3 OH285186 7.756 1.922 1.166 -0.6380 -0.3587 0.0460 42871TIP3 H185187 7.736 1.831 1.146 -0.0240 -0.3690 -0.5494 42871TIP3 H285188 7.820 1.948 1.101 -1.7962 0.9199 -0.6405 42872TIP3 OH285189 6.696 10.435 3.901 -0.2396 -0.0061 0.0072 42872TIP3 H185190 6.723 10.511 3.953 2.3124 -1.8221 1.5665 42872TIP3 H285191 6.661 10.373 3.965 -1.0539 -0.6599 -1.0386 42873TIP3 OH285192 8.497 7.144 12.886 -0.4364 -0.2754 -0.1229 42873TIP3 H185193 8.519 7.183 12.971 0.2529 -1.3611 0.2198 42873TIP3 H285194 8.480 7.219 12.829 -1.4496 0.4827 1.0998 42874TIP3 OH285195 5.079 7.632 1.293 -0.2570 -0.2761 0.0781 42874TIP3 H185196 5.051 7.722 1.310 0.9645 0.3669 -1.1689 42874TIP3 H285197 5.081 7.592 1.380 -1.0999 0.8080 0.6299 42875TIP3 OH285198 3.312 4.532 0.395 -0.2562 0.2790 -0.5276 42875TIP3 H185199 3.336 4.595 0.326 0.3884 0.5103 -0.1050 42875TIP3 H285200 3.273 4.586 0.464 -1.3605 -0.0111 -0.9078 42876TIP3 OH285201 3.531 9.088 2.166 -0.4189 -0.3874 0.1945 42876TIP3 H185202 3.458 9.146 2.189 0.2943 1.2510 -1.4288 42876TIP3 H285203 3.609 9.136 2.193 0.1742 -0.7820 -0.7639 42877TIP3 OH285204 11.033 2.029 13.326 0.0167 0.3938 -0.1544 42877TIP3 H185205 11.040 1.987 13.241 0.4875 1.5441 -0.7011 42877TIP3 H285206 11.123 2.044 13.353 0.0076 -1.9640 1.6275 42878TIP3 OH285207 3.264 6.796 0.853 -0.5008 0.2550 0.0355 42878TIP3 H185208 3.288 6.840 0.935 -1.8566 -0.5087 0.8839 42878TIP3 H285209 3.173 6.820 0.839 -0.3852 0.0766 -1.0681 42879TIP3 OH285210 4.237 10.576 4.550 0.2447 0.4620 0.3051 42879TIP3 H185211 4.232 10.645 4.617 0.1215 0.0693 0.7098 42879TIP3 H285212 4.329 10.571 4.528 0.8254 -1.4323 2.6546 42880TIP3 OH285213 11.184 10.032 9.821 0.4652 0.3060 -0.4540 42880TIP3 H185214 11.179 10.121 9.857 -0.3395 0.1266 -0.0881 42880TIP3 H285215 11.277 10.017 9.806 0.6721 0.9467 0.1462 42881TIP3 OH285216 7.734 0.828 3.883 -0.1187 -0.4620 0.3282 42881TIP3 H185217 7.660 0.880 3.850 0.5815 -0.4906 -1.3775 42881TIP3 H285218 7.796 0.893 3.917 -0.3160 -0.3488 0.4730 42882TIP3 OH285219 8.098 8.979 2.728 -0.5340 0.6381 -0.2134 42882TIP3 H185220 8.034 8.995 2.659 -0.0114 -0.3916 -0.9587 42882TIP3 H285221 8.177 9.024 2.699 -0.8861 1.9108 0.7096 42883TIP3 OH285222 2.661 10.431 11.671 0.2198 -0.3937 0.7486 42883TIP3 H185223 2.720 10.506 11.670 1.2050 -1.1257 -1.8082 42883TIP3 H285224 2.585 10.459 11.620 -0.5708 -0.3250 1.9106 42884TIP3 OH285225 3.376 9.487 0.330 -0.4256 0.5247 0.0566 42884TIP3 H185226 3.346 9.503 0.420 0.0321 0.7105 0.1748 42884TIP3 H285227 3.466 9.456 0.339 -0.7682 -0.6170 -0.2671 42885TIP3 OH285228 10.997 7.750 9.196 -0.2142 -0.3250 -0.7363 42885TIP3 H185229 11.001 7.845 9.188 -2.3559 -0.1802 -0.6478 42885TIP3 H285230 11.086 7.721 9.179 0.8146 1.7860 0.6032 42886TIP3 OH285231 1.362 8.817 9.571 -0.4084 -0.5450 0.0541 42886TIP3 H185232 1.417 8.810 9.492 0.4548 0.5139 0.5381 42886TIP3 H285233 1.383 8.738 9.621 -0.5690 -0.9630 -0.5173 42887TIP3 OH285234 6.934 8.786 13.281 -0.1443 -0.3439 -0.2645 42887TIP3 H185235 6.937 8.807 13.187 0.9573 0.5285 -0.0459 42887TIP3 H285236 6.988 8.852 13.322 -0.5957 -0.7405 1.0056 42888TIP3 OH285237 9.176 4.730 2.134 0.2641 0.5296 0.0476 42888TIP3 H185238 9.190 4.775 2.051 0.6178 -0.3026 -0.3627 42888TIP3 H285239 9.255 4.676 2.146 -0.1482 0.0084 0.5016 42889TIP3 OH285240 2.054 9.164 1.701 -0.4041 -0.3879 -0.0121 42889TIP3 H185241 2.022 9.171 1.611 0.8967 -1.5692 -0.6102 42889TIP3 H285242 1.990 9.110 1.746 -0.4447 -0.8135 -0.5690 42890TIP3 OH285243 9.542 11.154 4.950 -0.7446 -0.2734 -0.1593 42890TIP3 H185244 9.546 11.176 4.857 0.5574 0.3330 0.0222 42890TIP3 H285245 9.449 11.161 4.972 -0.8447 1.5343 -0.9632 42891TIP3 OH285246 10.064 1.490 4.139 0.6797 0.1681 -0.3607 42891TIP3 H185247 9.980 1.536 4.147 0.0505 -0.5984 -1.9482 42891TIP3 H285248 10.113 1.541 4.074 2.4864 1.9601 2.2251 42892TIP3 OH285249 8.905 7.294 9.105 0.3539 0.1038 -0.0292 42892TIP3 H185250 8.992 7.322 9.135 1.3860 -0.8009 -1.9376 42892TIP3 H285251 8.908 7.306 9.010 -1.8202 0.5206 -0.0863 42893TIP3 OH285252 6.530 9.000 3.561 -0.3313 0.5360 -0.0399 42893TIP3 H185253 6.558 9.013 3.651 -1.2651 0.9512 0.1999 42893TIP3 H285254 6.578 9.066 3.511 -1.6911 2.0315 0.5324 42894TIP3 OH285255 5.618 10.287 4.586 0.2613 -0.0449 0.2544 42894TIP3 H185256 5.676 10.334 4.647 1.5191 -2.2546 0.8979 42894TIP3 H285257 5.673 10.216 4.551 -1.6151 -1.2813 -0.3411 42895TIP3 OH285258 6.290 0.084 1.893 0.0471 -0.6286 -0.3560 42895TIP3 H185259 6.265 0.172 1.866 1.8088 -0.0541 -0.2504 42895TIP3 H285260 6.277 0.082 1.988 0.9927 -0.0890 -0.1944 42896TIP3 OH285261 9.310 3.343 12.004 0.0597 0.5453 0.0153 42896TIP3 H185262 9.328 3.343 12.098 -0.0180 0.8787 0.0298 42896TIP3 H285263 9.294 3.435 11.982 0.6557 0.5451 -0.4367 42897TIP3 OH285264 6.837 3.299 2.717 -0.2034 0.2219 -0.0036 42897TIP3 H185265 6.920 3.312 2.761 0.7385 -0.7055 -1.4051 42897TIP3 H285266 6.771 3.303 2.786 1.1431 -0.5940 1.3638 42898TIP3 OH285267 10.838 8.181 1.996 -0.2750 -0.2309 -0.1976 42898TIP3 H185268 10.918 8.135 1.968 0.5432 0.2380 1.2339 42898TIP3 H285269 10.864 8.273 2.002 -0.7135 -0.1584 0.9163 42899TIP3 OH285270 7.801 9.016 5.094 -0.4594 -0.2957 0.2236 42899TIP3 H185271 7.787 9.068 5.173 1.7848 -0.6152 0.8890 42899TIP3 H285272 7.725 9.036 5.039 -0.8341 1.8904 1.4083 42900TIP3 OH285273 7.097 6.925 12.005 0.5793 0.7567 0.4967 42900TIP3 H185274 7.083 6.865 11.932 1.0892 0.0192 0.9943 42900TIP3 H285275 7.147 6.998 11.966 0.1746 0.7443 -0.0536 42901TIP3 OH285276 4.221 0.524 0.318 -0.9156 -0.1435 0.4728 42901TIP3 H185277 4.177 0.533 0.403 -2.8528 -0.7104 -0.3963 42901TIP3 H285278 4.286 0.455 0.332 -2.0230 -1.0907 1.2528 42902TIP3 OH285279 10.445 4.828 4.060 0.1740 0.1180 -0.3901 42902TIP3 H185280 10.423 4.920 4.050 -1.2419 -0.0726 0.5102 42902TIP3 H285281 10.540 4.825 4.065 0.3080 1.3605 -1.8039 42903TIP3 OH285282 6.402 2.108 2.233 0.1081 0.0681 0.4859 42903TIP3 H185283 6.409 2.188 2.284 -0.8789 -0.3076 1.2455 42903TIP3 H285284 6.325 2.121 2.177 0.6788 0.1360 -0.3015 42904TIP3 OH285285 5.820 10.506 12.128 -0.7306 -0.4428 0.6398 42904TIP3 H185286 5.778 10.568 12.187 1.4859 1.3902 0.4681 42904TIP3 H285287 5.881 10.457 12.183 0.7301 0.6844 0.1017 42905TIP3 OH285288 0.876 7.895 1.289 -0.2688 0.4932 0.2337 42905TIP3 H185289 0.927 7.842 1.230 -0.8454 -0.5476 0.6444 42905TIP3 H285290 0.794 7.913 1.242 0.1114 1.4532 -0.0959 42906TIP3 OH285291 7.958 2.225 1.896 0.2020 -0.1271 0.4333 42906TIP3 H185292 7.939 2.132 1.883 1.2381 -0.0776 -1.8340 42906TIP3 H285293 7.939 2.241 1.989 1.1559 -2.8783 1.1835 42907TIP3 OH285294 3.895 10.674 12.999 0.4148 0.3126 -0.8686 42907TIP3 H185295 3.862 10.592 13.034 0.7510 1.0908 1.4549 42907TIP3 H285296 3.841 10.742 13.040 1.1834 1.3279 -1.4641 42908TIP3 OH285297 4.459 4.066 12.725 0.2768 0.3238 -0.4465 42908TIP3 H185298 4.482 4.034 12.638 -0.7047 -0.9913 -0.2513 42908TIP3 H285299 4.543 4.077 12.770 0.7393 -0.0563 -1.1953 42909TIP3 OH285300 11.042 0.621 0.177 0.1660 0.0696 -0.3210 42909TIP3 H185301 11.110 0.615 0.244 1.5000 2.6954 -1.2921 42909TIP3 H285302 11.086 0.595 0.096 0.1237 1.9210 -0.9878 42910TIP3 OH285303 2.990 5.853 3.195 0.1525 -0.5506 -0.2280 42910TIP3 H185304 3.049 5.860 3.270 0.4234 0.2572 -0.5038 42910TIP3 H285305 3.045 5.821 3.124 0.6979 1.7373 -0.9221 42911TIP3 OH285306 10.288 10.101 4.247 -1.1285 -0.1420 -0.0862 42911TIP3 H185307 10.254 10.015 4.270 -3.2706 0.6869 0.1475 42911TIP3 H285308 10.279 10.153 4.327 -2.6027 1.0327 -0.9533 42912TIP3 OH285309 6.600 2.297 0.693 -0.1524 0.2876 -0.0990 42912TIP3 H185310 6.640 2.274 0.777 -1.6823 1.0834 0.9023 42912TIP3 H285311 6.670 2.286 0.629 1.4184 0.8391 1.4421 42913TIP3 OH285312 6.919 4.052 4.066 0.8699 -0.2842 -0.0805 42913TIP3 H185313 6.925 3.979 4.005 1.9518 -0.5287 0.2907 42913TIP3 H285314 6.945 4.129 4.014 -1.3124 0.0535 -0.7649 42914TIP3 OH285315 7.878 6.840 2.125 -0.6812 0.3611 0.2938 42914TIP3 H185316 7.894 6.934 2.114 -0.0587 0.3331 0.9014 42914TIP3 H285317 7.930 6.799 2.056 0.0301 0.4019 0.7956 42915TIP3 OH285318 1.925 11.288 1.174 -0.3427 0.0810 0.2048 42915TIP3 H185319 1.939 11.368 1.224 -1.4532 0.5388 -0.1844 42915TIP3 H285320 1.862 11.312 1.106 -2.3475 -1.5745 1.3350 42916TIP3 OH285321 10.705 0.165 4.905 0.0802 0.8495 0.4742 42916TIP3 H185322 10.799 0.152 4.908 0.2698 1.4027 -1.5317 42916TIP3 H285323 10.667 0.079 4.925 1.0620 0.0597 -0.9226 42917TIP3 OH285324 6.312 9.206 2.177 0.5263 -0.4087 -0.3020 42917TIP3 H185325 6.218 9.203 2.162 0.4676 0.4058 -0.1473 42917TIP3 H285326 6.329 9.134 2.237 -0.0495 -0.3719 -0.0928 42918TIP3 OH285327 7.246 2.782 12.905 -0.2503 -0.1481 0.0611 42918TIP3 H185328 7.281 2.741 12.826 2.4345 1.3693 0.3327 42918TIP3 H285329 7.272 2.874 12.898 -1.5221 0.4136 1.8796 42919TIP3 OH285330 3.319 10.502 1.741 0.1353 -0.3225 -0.4298 42919TIP3 H185331 3.294 10.561 1.669 1.5488 -0.0633 -0.7457 42919TIP3 H285332 3.236 10.471 1.777 -0.6200 0.6892 -1.2364 42920TIP3 OH285333 6.423 6.457 2.676 0.2138 0.0149 0.3530 42920TIP3 H185334 6.350 6.395 2.670 1.0203 -0.8444 -1.2268 42920TIP3 H285335 6.382 6.543 2.671 -0.8094 -0.4150 1.0527 42921TIP3 OH285336 5.184 10.029 3.147 0.1117 -0.4417 -0.1429 42921TIP3 H185337 5.131 9.984 3.082 -0.4105 -0.0173 -0.0194 42921TIP3 H285338 5.272 10.030 3.109 0.0137 -1.0491 -0.3994 42922TIP3 OH285339 0.960 8.954 11.866 -0.0834 0.1931 0.7193 42922TIP3 H185340 0.952 9.047 11.888 3.2412 1.0492 -0.9329 42922TIP3 H285341 0.923 8.947 11.778 -0.5002 -0.1174 0.9144 42923TIP3 OH285342 5.814 3.358 3.743 0.0354 -0.3816 0.5234 42923TIP3 H185343 5.865 3.283 3.772 0.4506 0.2101 1.4046 42923TIP3 H285344 5.723 3.328 3.745 0.1105 -0.5864 1.8264 42924TIP3 OH285345 10.084 8.702 3.623 0.3696 0.3635 0.3208 42924TIP3 H185346 10.023 8.727 3.554 0.8744 1.5437 0.2796 42924TIP3 H285347 10.089 8.779 3.680 2.1569 0.4708 0.0713 42925TIP3 OH285348 5.679 10.503 1.916 -0.2578 -0.1356 0.2430 42925TIP3 H185349 5.647 10.586 1.951 -0.6148 0.2161 -0.8700 42925TIP3 H285350 5.704 10.523 1.826 0.8976 -0.9467 0.3666 42926TIP3 OH285351 10.847 3.937 4.818 -0.3603 -0.4546 0.2918 42926TIP3 H185352 10.931 3.979 4.798 -0.2104 0.0237 1.7640 42926TIP3 H285353 10.783 4.007 4.813 -0.3194 -0.3170 1.3545 42927TIP3 OH285354 0.858 7.010 0.092 0.2769 -0.4580 -0.0538 42927TIP3 H185355 0.900 6.924 0.095 0.3683 -0.4514 -0.8361 42927TIP3 H285356 0.767 6.991 0.069 0.7024 -0.2623 -2.1182 42928TIP3 OH285357 2.982 8.380 2.544 -0.2902 0.4726 -0.7832 42928TIP3 H185358 2.963 8.431 2.466 0.8351 2.1607 -0.0169 42928TIP3 H285359 2.985 8.444 2.615 2.9862 -0.2756 -0.0479 42929TIP3 OH285360 5.955 0.029 5.103 -0.9803 0.2224 0.9683 42929TIP3 H185361 5.920 -0.059 5.118 -2.7419 0.7380 0.0603 42929TIP3 H285362 5.893 0.070 5.043 0.8322 1.4445 -0.1686 42930TIP3 OH285363 7.267 11.335 3.597 -0.1902 -0.2001 0.4288 42930TIP3 H185364 7.329 11.353 3.526 -0.1824 -1.4586 0.0949 42930TIP3 H285365 7.219 11.258 3.568 -3.0645 1.6308 -0.0350 42931TIP3 OH285366 1.450 2.946 0.757 0.4904 0.3516 -0.0923 42931TIP3 H185367 1.365 2.952 0.713 0.8937 -0.3247 -0.9893 42931TIP3 H285368 1.450 3.020 0.819 -0.3471 0.9484 -0.7775 42932TIP3 OH285369 4.299 7.120 1.735 0.5156 -0.3121 -0.3296 42932TIP3 H185370 4.321 7.044 1.789 -0.6885 0.5756 1.4869 42932TIP3 H285371 4.364 7.186 1.759 -1.5797 1.0118 2.2039 42933TIP3 OH285372 8.883 0.292 4.844 0.0595 0.3415 -0.3103 42933TIP3 H185373 8.865 0.358 4.777 -1.0211 -0.5352 -0.9150 42933TIP3 H285374 8.978 0.277 4.838 0.0267 0.5272 -1.4085 42934TIP3 OH285375 5.232 9.879 1.354 -0.1467 0.0761 0.1253 42934TIP3 H185376 5.228 9.813 1.424 2.9155 -0.4357 -0.0596 42934TIP3 H285377 5.206 9.961 1.397 0.5220 -0.4449 1.5903 42935TIP3 OH285378 8.197 7.908 2.963 0.2513 0.8207 0.0749 42935TIP3 H185379 8.162 7.839 2.907 0.6261 0.6639 0.0302 42935TIP3 H285380 8.121 7.944 3.008 0.0578 0.3462 0.1330 42936TIP3 OH285381 10.862 1.219 10.282 -0.1957 0.3799 0.4219 42936TIP3 H185382 10.956 1.224 10.266 -0.2891 -0.3509 -0.4653 42936TIP3 H285383 10.836 1.134 10.245 -1.3563 0.9672 -0.1553 42937TIP3 OH285384 4.809 7.624 4.666 0.6389 0.1015 1.1261 42937TIP3 H185385 4.772 7.676 4.737 -0.8042 0.2197 0.3110 42937TIP3 H285386 4.733 7.591 4.618 1.4646 -2.6680 1.5246 42938TIP3 OH285387 7.939 10.832 13.288 -0.4696 0.2215 -0.0888 42938TIP3 H185388 7.939 10.740 13.259 0.8846 0.6560 -1.6526 42938TIP3 H285389 7.949 10.827 13.383 -3.3571 -1.2590 0.2421 42939TIP3 OH285390 9.676 1.480 13.583 -0.3172 0.3261 -0.2616 42939TIP3 H185391 9.705 1.444 13.499 0.3318 0.0739 0.0637 42939TIP3 H285392 9.756 1.507 13.627 -0.6058 -0.0141 0.4886 42940TIP3 OH285393 9.402 8.111 4.708 -0.1286 -0.0601 -0.2575 42940TIP3 H185394 9.400 8.035 4.651 -1.5533 -1.4151 1.5003 42940TIP3 H285395 9.495 8.135 4.713 0.2933 -1.4207 -1.1374 42941TIP3 OH285396 10.403 2.701 13.547 0.1248 0.3119 -0.5471 42941TIP3 H185397 10.441 2.624 13.590 -1.6312 -1.0979 -1.3279 42941TIP3 H285398 10.431 2.775 13.600 3.4836 -0.5986 -0.8298 42942TIP3 OH285399 8.312 8.760 4.537 -0.2880 0.7397 0.2596 42942TIP3 H185400 8.377 8.711 4.587 0.0247 1.0895 0.1929 42942TIP3 H285401 8.256 8.800 4.603 -1.1237 -0.4703 0.3140 42943TIP3 OH285402 8.294 11.179 1.121 0.4822 -0.1548 0.0376 42943TIP3 H185403 8.256 11.255 1.164 0.6062 -0.4886 0.7601 42943TIP3 H285404 8.354 11.215 1.056 0.3621 0.3650 0.2127 42944TIP3 OH285405 2.708 7.389 4.046 0.7075 0.1107 0.1854 42944TIP3 H185406 2.715 7.320 3.980 -0.8145 1.4524 -1.4961 42944TIP3 H285407 2.749 7.466 4.005 -0.8941 1.1649 0.4512 42945TIP3 OH285408 7.447 9.904 5.085 0.6221 0.1303 0.3002 42945TIP3 H185409 7.438 9.935 4.995 0.2142 -0.7741 0.0197 42945TIP3 H285410 7.513 9.962 5.123 0.4443 0.8374 -0.4309 42946TIP3 OH285411 7.493 8.611 1.851 -0.3944 -0.3390 0.3935 42946TIP3 H185412 7.500 8.544 1.783 -0.2055 -0.3246 0.4000 42946TIP3 H285413 7.513 8.564 1.932 1.3706 0.0716 0.2351 42947TIP3 OH285414 2.776 10.998 1.632 0.2910 0.4291 -0.3436 42947TIP3 H185415 2.731 11.078 1.603 -1.3259 -1.0569 -2.3295 42947TIP3 H285416 2.868 11.023 1.638 -0.0737 2.2977 -1.5086 42948TIP3 OH285417 4.411 9.759 4.377 -0.2483 -0.4541 0.0077 42948TIP3 H185418 4.506 9.754 4.389 -0.3289 1.2742 1.7789 42948TIP3 H285419 4.377 9.683 4.424 0.1817 -0.3503 0.4942 42949TIP3 OH285420 4.345 2.579 12.632 -0.0102 0.5120 -0.2435 42949TIP3 H185421 4.259 2.539 12.645 -0.4599 1.3824 -0.4069 42949TIP3 H285422 4.348 2.597 12.538 0.4576 0.2561 -0.2785 42950TIP3 OH285423 8.769 10.875 3.732 0.3841 -0.2693 0.2202 42950TIP3 H185424 8.833 10.843 3.669 -0.3754 -1.0394 -0.1702 42950TIP3 H285425 8.811 10.862 3.817 0.4409 -1.4803 0.0157 42951TIP3 OH285426 9.551 8.091 2.720 -0.8004 0.0167 -0.4814 42951TIP3 H185427 9.556 8.158 2.788 0.7516 -0.0271 -0.5112 42951TIP3 H285428 9.579 8.011 2.764 -1.4348 -0.3708 -0.7675 42952TIP3 OH285429 8.217 8.529 3.754 -1.0277 -0.3506 0.2747 42952TIP3 H185430 8.122 8.526 3.767 -0.9247 -0.3559 1.0638 42952TIP3 H285431 8.228 8.522 3.659 -1.8487 0.6547 0.0885 42953TIP3 OH285432 4.159 3.173 3.823 0.1538 -0.4626 -0.0966 42953TIP3 H185433 4.098 3.188 3.894 0.0750 -1.9908 0.1895 42953TIP3 H285434 4.122 3.100 3.774 0.4705 0.2206 -1.4278 42954TIP3 OH285435 11.487 4.945 2.258 0.8663 -0.3452 0.7697 42954TIP3 H185436 11.401 4.905 2.247 1.4674 -1.6785 0.6193 42954TIP3 H285437 11.498 4.956 2.352 1.3037 -2.0472 0.9507 42955TIP3 OH285438 9.352 8.841 2.541 -0.5995 0.3071 -0.4093 42955TIP3 H185439 9.435 8.802 2.515 -1.0485 -0.3325 -0.9312 42955TIP3 H285440 9.285 8.779 2.510 -1.2132 -0.0035 1.4371 42956TIP3 OH285441 6.104 4.126 1.311 0.1559 -0.4267 -0.0806 42956TIP3 H185442 6.015 4.099 1.289 1.0117 -1.7678 -2.2448 42956TIP3 H285443 6.145 4.045 1.344 1.0398 -0.2730 -0.7689 42957TIP3 OH285444 11.138 1.044 9.706 -0.0867 -0.2168 0.1757 42957TIP3 H185445 11.129 1.001 9.620 1.9117 -0.6967 0.1537 42957TIP3 H285446 11.173 0.976 9.763 -2.9954 -0.4261 1.9184 42958TIP3 OH285447 6.234 6.979 2.290 -0.0858 0.6099 -0.0787 42958TIP3 H185448 6.299 6.939 2.232 0.2679 -0.7552 1.1945 42958TIP3 H285449 6.279 7.053 2.330 0.6663 -0.2150 0.6547 42959TIP3 OH285450 9.586 0.023 2.605 0.1080 -0.5256 0.2778 42959TIP3 H185451 9.522 0.094 2.595 0.7372 0.1441 0.8345 42959TIP3 H285452 9.551 -0.048 2.552 -0.0809 0.5083 -1.0575 42960TIP3 OH285453 8.920 1.001 0.724 -0.1368 -0.4670 0.2782 42960TIP3 H185454 8.904 1.022 0.816 -0.7347 -1.3517 0.3878 42960TIP3 H285455 8.886 1.077 0.676 -0.2546 -0.2092 0.7594 42961TIP3 OH285456 2.182 9.351 10.239 -0.0059 0.9475 -0.3274 42961TIP3 H185457 2.168 9.317 10.151 -0.8987 -0.0431 0.1762 42961TIP3 H285458 2.263 9.401 10.233 1.0351 -0.7633 -1.2568 42962TIP3 OH285459 3.821 6.060 11.143 -0.3382 -0.6696 -0.5912 42962TIP3 H185460 3.781 6.137 11.183 -1.3107 -2.4571 2.2091 42962TIP3 H285461 3.909 6.088 11.120 -0.7066 1.2924 0.1811 42963TIP3 OH285462 0.861 4.053 11.850 0.1697 -0.2207 -0.1711 42963TIP3 H185463 0.777 4.010 11.834 -0.8206 1.7501 -0.6449 42963TIP3 H285464 0.843 4.147 11.837 2.5277 0.2371 -0.6928 42964TIP3 OH285465 9.257 2.263 0.425 0.8885 -0.2849 0.2261 42964TIP3 H185466 9.316 2.289 0.355 1.0596 -1.3681 -0.0401 42964TIP3 H285467 9.312 2.258 0.503 0.6427 1.2135 0.5319 42965TIP3 OH285468 9.279 4.210 1.148 -0.2972 0.2540 0.3421 42965TIP3 H185469 9.361 4.184 1.105 -0.1646 0.8055 0.2506 42965TIP3 H285470 9.224 4.243 1.077 -0.6991 -0.3488 0.3681 42966TIP3 OH285471 5.467 1.334 0.058 -1.0670 0.5093 0.2418 42966TIP3 H185472 5.390 1.277 0.052 -3.5174 3.4325 1.3153 42966TIP3 H285473 5.514 1.302 0.135 -0.6394 -1.8401 -0.8944 42967TIP3 OH285474 8.030 0.687 1.512 -0.1136 0.1503 -0.4141 42967TIP3 H185475 7.963 0.686 1.581 -0.5659 1.0902 -0.8259 42967TIP3 H285476 7.983 0.666 1.432 0.1145 0.6298 -0.6783 42968TIP3 OH285477 8.184 9.849 3.748 0.4842 0.1486 -1.0863 42968TIP3 H185478 8.176 9.854 3.844 0.5645 -0.1579 -1.0623 42968TIP3 H285479 8.094 9.851 3.716 0.2729 -2.3385 -0.8699 42969TIP3 OH285480 8.286 10.571 0.841 -0.0354 -0.3195 0.2092 42969TIP3 H185481 8.201 10.534 0.864 0.0772 -0.7408 -0.0320 42969TIP3 H285482 8.289 10.567 0.746 -1.4498 3.5456 -0.1676 42970TIP3 OH285483 3.424 5.822 1.789 -1.0141 0.3939 -0.1012 42970TIP3 H185484 3.407 5.843 1.697 -0.7773 0.8009 -0.0581 42970TIP3 H285485 3.481 5.745 1.786 2.0310 2.4480 -0.4479 42971TIP3 OH285486 7.870 0.071 3.552 -0.3855 -0.4589 0.3555 42971TIP3 H185487 7.956 0.108 3.532 0.0590 -0.4380 2.1579 42971TIP3 H285488 7.875 -0.020 3.522 0.3366 -0.5069 0.6150 42972TIP3 OH285489 8.372 5.834 13.555 -0.6619 -0.2830 -0.2175 42972TIP3 H185490 8.277 5.830 13.556 -0.6598 -0.2986 0.0031 42972TIP3 H285491 8.398 5.809 13.644 -0.5676 2.4484 0.5977 42973TIP3 OH285492 8.282 2.659 3.402 -0.4317 -0.1182 -0.1615 42973TIP3 H185493 8.300 2.614 3.485 1.8848 -0.7854 -0.9395 42973TIP3 H285494 8.362 2.708 3.384 -0.8862 -0.0042 -2.0070 42974TIP3 OH285495 7.769 9.616 3.126 -0.3239 0.0241 -0.0218 42974TIP3 H185496 7.697 9.575 3.175 0.0066 -0.6205 -0.0781 42974TIP3 H285497 7.726 9.653 3.049 -0.5703 -0.5127 -0.1452 42975TIP3 OH285498 6.571 9.927 3.909 -0.4156 0.0806 0.1816 42975TIP3 H185499 6.502 9.966 3.963 -0.0285 0.5002 0.3790 42975TIP3 H285500 6.642 9.991 3.911 -0.8706 0.7256 -1.8946 42976TIP3 OH285501 6.185 2.236 10.915 -0.0256 0.4479 -0.6729 42976TIP3 H185502 6.211 2.192 10.834 3.0912 0.4801 0.1582 42976TIP3 H285503 6.164 2.325 10.888 -1.9382 -0.2719 -1.7633 42977TIP3 OH285504 7.087 10.882 0.356 -0.1496 -0.4285 -0.5008 42977TIP3 H185505 7.009 10.910 0.403 0.4724 -0.6753 0.7335 42977TIP3 H285506 7.080 10.923 0.270 -1.0979 0.4176 -0.0383 42978TIP3 OH285507 5.179 4.121 4.114 0.0065 -0.0780 -0.5648 42978TIP3 H185508 5.246 4.144 4.177 0.6971 1.6682 -1.8739 42978TIP3 H285509 5.122 4.198 4.109 -0.7156 -0.6331 -1.2219 42979TIP3 OH285510 10.689 2.192 3.169 -0.0888 0.1718 0.0351 42979TIP3 H185511 10.659 2.120 3.114 -0.8093 -0.2116 0.9132 42979TIP3 H285512 10.617 2.255 3.168 -0.0780 0.1927 0.4904 42980TIP3 OH285513 6.029 10.559 12.302 0.3611 0.2937 -0.0330 42980TIP3 H185514 6.066 10.636 12.259 -0.0027 0.0594 -0.7838 42980TIP3 H285515 6.033 10.579 12.395 -0.8628 1.7498 -0.2589 42981TIP3 OH285516 0.096 9.248 4.569 0.4042 0.1618 0.1185 42981TIP3 H185517 0.147 9.182 4.522 -1.3976 -1.7428 0.6568 42981TIP3 H285518 0.073 9.205 4.652 -1.2148 1.2839 0.2970 42982TIP3 OH285519 10.665 10.469 11.286 -0.1174 -0.0649 0.2568 42982TIP3 H185520 10.628 10.383 11.266 1.5181 -0.3476 -1.8910 42982TIP3 H285521 10.751 10.449 11.322 0.5924 0.6551 -0.9861 42983TIP3 OH285522 10.132 1.268 2.489 0.4922 0.0430 -0.2524 42983TIP3 H185523 10.143 1.188 2.541 -1.4628 0.0690 0.2467 42983TIP3 H285524 10.060 1.248 2.429 -0.9746 1.8761 0.8124 42984TIP3 OH285525 1.535 9.831 0.117 -0.2611 0.3575 -0.5459 42984TIP3 H185526 1.443 9.837 0.143 -0.0180 -0.2182 0.5066 42984TIP3 H285527 1.576 9.906 0.159 -0.2403 0.6156 -1.0182 42985TIP3 OH285528 1.894 5.935 0.852 0.6623 -0.1162 0.7438 42985TIP3 H185529 1.898 5.841 0.832 0.6701 0.2261 -0.9645 42985TIP3 H285530 1.894 5.938 0.948 -2.0364 -1.9790 0.9300 42986TIP3 OH285531 1.776 3.855 4.044 0.2204 0.3359 0.0892 42986TIP3 H185532 1.864 3.862 4.080 0.3846 0.0826 -0.2604 42986TIP3 H285533 1.789 3.843 3.950 -0.1832 0.2440 0.0425 42987TIP3 OH285534 5.075 7.961 1.011 -0.4379 0.4533 0.5363 42987TIP3 H185535 5.043 7.878 0.977 -3.2251 2.3146 -1.8868 42987TIP3 H285536 5.143 7.989 0.949 0.0795 0.2913 1.0174 42988TIP3 OH285537 0.654 4.705 0.267 -0.0055 -0.0955 -0.4030 42988TIP3 H185538 0.735 4.685 0.314 -0.5611 1.8359 1.5211 42988TIP3 H285539 0.588 4.649 0.307 0.2362 -1.4290 -1.7522 42989TIP3 OH285540 8.693 3.711 12.050 -0.5376 -0.0538 0.1012 42989TIP3 H185541 8.602 3.720 12.023 -0.2764 -0.3951 -0.9209 42989TIP3 H285542 8.728 3.642 11.994 0.5227 0.5177 0.0316 42990TIP3 OH285543 8.367 10.391 1.072 -0.2299 0.0950 -0.3350 42990TIP3 H185544 8.339 10.481 1.089 -0.3543 -0.1476 0.8688 42990TIP3 H285545 8.294 10.353 1.022 -1.3594 -0.0486 1.3441 42991TIP3 OH285546 6.019 5.356 1.913 -0.4824 -0.0926 -0.3972 42991TIP3 H185547 6.027 5.280 1.855 -4.0201 -1.1356 0.2194 42991TIP3 H285548 5.987 5.426 1.857 0.4839 0.2558 -0.5216 42992TIP3 OH285549 7.494 3.738 10.039 0.2744 0.0986 0.1064 42992TIP3 H185550 7.557 3.670 10.016 0.1784 -0.9369 2.6267 42992TIP3 H285551 7.420 3.690 10.076 -1.0019 1.4444 -0.5946 42993TIP3 OH285552 3.743 9.710 0.054 -0.2032 -0.0877 0.3125 42993TIP3 H185553 3.714 9.760 -0.023 1.4594 0.1289 -0.2132 42993TIP3 H285554 3.790 9.635 0.018 1.1245 0.3400 1.0973 42994TIP3 OH285555 0.746 9.529 13.202 -0.6682 0.1107 0.4631 42994TIP3 H185556 0.791 9.497 13.280 0.9531 0.0605 -0.4581 42994TIP3 H285557 0.790 9.611 13.181 0.6322 -1.0772 -1.8113 42995TIP3 OH285558 11.111 4.792 4.876 -0.6848 -0.0983 -0.1665 42995TIP3 H185559 11.094 4.847 4.799 -0.8522 -1.6756 -1.3074 42995TIP3 H285560 11.151 4.851 4.939 -3.5690 2.0716 -0.1430 42996TIP3 OH285561 10.384 5.592 2.211 -0.2630 -0.6626 -0.3245 42996TIP3 H185562 10.327 5.619 2.283 2.4120 -2.2796 2.6602 42996TIP3 H285563 10.454 5.658 2.210 1.0484 -1.9869 0.3412 42997TIP3 OH285564 0.359 9.472 8.559 0.1485 0.4291 0.2602 42997TIP3 H185565 0.345 9.553 8.607 -0.8098 0.7712 -0.5810 42997TIP3 H285566 0.319 9.486 8.474 2.9152 0.3023 -1.1715 42998TIP3 OH285567 3.788 2.400 1.699 0.0194 0.7469 -0.2278 42998TIP3 H185568 3.750 2.456 1.767 -1.9374 -0.4753 -0.2397 42998TIP3 H285569 3.867 2.363 1.740 -0.2924 1.2068 0.8202 42999TIP3 OH285570 10.899 3.131 11.992 -0.1129 0.0182 0.6236 42999TIP3 H185571 10.856 3.177 12.064 2.4964 0.6077 1.9185 42999TIP3 H285572 10.872 3.040 12.002 0.1395 0.1081 2.3386 43000TIP3 OH285573 1.963 9.166 3.477 0.1112 0.5122 0.0386 43000TIP3 H185574 1.887 9.114 3.453 0.6066 -0.1089 -0.2018 43000TIP3 H285575 1.987 9.212 3.397 -0.5491 1.4094 0.3449 43001TIP3 OH285576 5.667 3.333 2.855 -0.5645 0.2414 0.4821 43001TIP3 H185577 5.614 3.255 2.838 0.2845 -0.3393 0.4382 43001TIP3 H285578 5.605 3.398 2.885 -1.1080 -0.8713 1.8577 43002TIP3 OH285579 6.564 0.028 2.613 0.1001 -0.0724 -0.4440 43002TIP3 H185580 6.502 0.005 2.682 -0.4956 -0.3052 -1.0482 43002TIP3 H285581 6.520 0.005 2.532 0.5001 0.8557 -0.9477 43003TIP3 OH285582 0.125 11.293 9.935 -0.1915 0.0778 -0.0345 43003TIP3 H185583 0.167 11.352 9.998 -2.3175 0.8971 0.6905 43003TIP3 H285584 0.041 11.271 9.975 -0.4982 -1.5089 -1.4251 43004TIP3 OH285585 9.260 9.827 4.278 -0.1060 0.3840 -0.3746 43004TIP3 H185586 9.254 9.734 4.252 0.0337 -0.2910 1.8130 43004TIP3 H285587 9.207 9.873 4.213 -0.5961 -1.3035 -1.2312 43005TIP3 OH285588 2.224 5.591 2.734 0.4327 -0.0455 0.3859 43005TIP3 H185589 2.172 5.532 2.789 2.1314 -1.6492 0.4040 43005TIP3 H285590 2.315 5.565 2.751 1.1011 0.3319 -2.1408 43006TIP3 OH285591 0.976 8.882 2.589 0.7608 0.0920 0.2208 43006TIP3 H185592 0.894 8.907 2.632 0.1586 -0.5297 -0.5483 43006TIP3 H285593 1.026 8.963 2.585 -0.1061 0.6317 0.0749 43007TIP3 OH285594 0.028 6.886 0.253 0.4372 0.0885 0.0940 43007TIP3 H185595 0.088 6.939 0.305 0.6984 -2.1952 2.3160 43007TIP3 H285596 0.081 6.854 0.180 0.9356 0.9074 0.0965 43008TIP3 OH285597 4.446 9.347 4.021 -0.1241 -0.3361 0.6199 43008TIP3 H185598 4.537 9.366 4.045 0.4505 -1.7988 -0.2255 43008TIP3 H285599 4.429 9.404 3.946 -0.5679 1.3192 1.9503 43009TIP3 OH285600 10.786 2.319 0.257 0.1658 0.2150 -0.3116 43009TIP3 H185601 10.755 2.355 0.339 1.7697 0.3540 0.2765 43009TIP3 H285602 10.743 2.234 0.249 -0.3488 0.4048 0.4358 43010TIP3 OH285603 5.395 9.921 3.756 -0.7153 0.2569 -0.2097 43010TIP3 H185604 5.370 9.828 3.755 -1.4217 0.3863 1.8773 43010TIP3 H285605 5.334 9.962 3.693 -0.8537 -0.5788 -0.6363 43011TIP3 OH285606 10.788 0.320 2.817 -0.4385 -0.0943 -0.5734 43011TIP3 H185607 10.876 0.348 2.843 -0.1755 0.0386 -1.5662 43011TIP3 H285608 10.772 0.241 2.869 -0.2837 0.6142 0.6043 43012TIP3 OH285609 10.607 5.799 12.476 -0.1382 -0.0260 -0.0279 43012TIP3 H185610 10.529 5.812 12.529 -1.4368 -0.9572 -1.6220 43012TIP3 H285611 10.609 5.873 12.417 0.2796 0.0729 0.1085 43013TIP3 OH285612 9.034 6.167 12.361 -0.7330 0.1418 -0.3400 43013TIP3 H185613 9.126 6.169 12.335 -0.7105 0.3830 -0.2512 43013TIP3 H285614 9.014 6.258 12.382 -0.8573 0.0127 0.1068 43014TIP3 OH285615 9.529 7.211 11.715 -0.1678 -0.2527 0.1015 43014TIP3 H185616 9.472 7.139 11.742 -2.1456 0.8411 -0.9621 43014TIP3 H285617 9.566 7.183 11.632 1.3997 -1.2138 1.0717 43015TIP3 OH285618 0.873 6.825 11.345 0.3186 0.5506 -0.1736 43015TIP3 H185619 0.848 6.843 11.436 0.0798 -2.1077 0.3697 43015TIP3 H285620 0.794 6.843 11.295 -0.1006 0.2938 0.3896 43016TIP3 OH285621 6.361 2.140 1.619 -0.3502 -0.0858 0.0620 43016TIP3 H185622 6.316 2.097 1.547 1.0041 -1.1325 -0.1979 43016TIP3 H285623 6.374 2.070 1.684 2.4235 -0.3483 -0.6180 43017TIP3 OH285624 4.695 5.256 12.839 -0.2952 -0.6993 0.5423 43017TIP3 H185625 4.621 5.309 12.809 1.1791 1.2092 0.0453 43017TIP3 H285626 4.690 5.259 12.934 0.7814 2.0734 0.6230 43018TIP3 OH285627 6.006 6.145 3.070 0.4341 -0.5268 0.4189 43018TIP3 H185628 5.989 6.060 3.031 0.9901 -0.6956 0.5422 43018TIP3 H285629 6.090 6.136 3.114 1.2692 0.5284 -0.8683 43019TIP3 OH285630 10.166 10.314 2.863 0.6447 0.1878 -0.0054 43019TIP3 H185631 10.190 10.319 2.771 0.6092 -0.8162 -0.0705 43019TIP3 H285632 10.182 10.403 2.896 -0.7267 0.9706 -1.2981 43020TIP3 OH285633 8.028 7.647 0.780 0.1501 -0.2987 -0.0441 43020TIP3 H185634 8.018 7.601 0.697 -2.0147 -2.0132 1.0650 43020TIP3 H285635 8.033 7.739 0.756 1.3928 -0.8517 -2.1489 43021TIP3 OH285636 11.240 5.668 4.276 -0.0356 0.0216 0.7196 43021TIP3 H185637 11.323 5.702 4.311 -0.6468 0.4996 1.7609 43021TIP3 H285638 11.178 5.678 4.349 -1.1340 0.1425 -0.2087 43022TIP3 OH285639 4.788 9.623 0.590 -0.3006 0.4947 -0.0876 43022TIP3 H185640 4.867 9.618 0.643 0.7690 -0.5676 -1.7187 43022TIP3 H285641 4.798 9.703 0.539 -0.1804 0.2793 -0.4083 43023TIP3 OH285642 8.261 2.585 13.154 -0.0199 -0.7679 0.2747 43023TIP3 H185643 8.318 2.518 13.117 1.6765 1.3517 -1.2672 43023TIP3 H285644 8.218 2.624 13.078 -1.8106 -0.7831 1.2226 43024TIP3 OH285645 8.137 7.000 2.038 0.2399 -0.4778 0.5379 43024TIP3 H185646 8.112 7.036 2.123 0.9255 -0.9086 0.9348 43024TIP3 H285647 8.193 7.068 1.999 -2.0075 0.8234 -0.6787 43025TIP3 OH285648 9.054 7.122 12.525 -1.0366 -0.3735 0.0663 43025TIP3 H185649 8.966 7.093 12.550 -0.2294 -1.7425 1.4586 43025TIP3 H285650 9.057 7.112 12.430 -2.5822 0.3351 -0.0914 43026TIP3 OH285651 4.868 1.374 3.907 -0.3136 0.5165 0.1438 43026TIP3 H185652 4.947 1.350 3.955 0.0852 1.5215 0.0081 43026TIP3 H285653 4.796 1.351 3.966 -0.0224 -1.7294 -0.2881 43027TIP3 OH285654 8.128 6.170 2.234 0.4344 0.0434 -0.2289 43027TIP3 H185655 8.186 6.232 2.189 -1.3489 2.3011 0.3597 43027TIP3 H285656 8.082 6.125 2.164 0.5109 0.6674 -0.6918 43028TIP3 OH285657 2.833 8.208 4.618 -0.2589 0.0200 0.0018 43028TIP3 H185658 2.921 8.219 4.655 1.3824 -2.5630 -2.6680 43028TIP3 H285659 2.781 8.173 4.690 1.3029 0.2148 1.2935 43029TIP3 OH285660 8.395 7.652 1.516 0.3115 -0.7722 -0.1073 43029TIP3 H185661 8.467 7.701 1.554 0.1675 0.5048 -1.4073 43029TIP3 H285662 8.427 7.561 1.513 0.4720 -0.8855 2.5623 43030TIP3 OH285663 10.553 9.742 10.396 0.3457 -0.1975 -0.1595 43030TIP3 H185664 10.541 9.801 10.321 1.1471 -0.3098 -0.3778 43030TIP3 H285665 10.592 9.663 10.358 0.6749 -0.2894 0.3689 43031TIP3 OH285666 6.469 3.777 11.607 0.5823 -0.3340 0.1952 43031TIP3 H185667 6.486 3.870 11.628 -0.4792 0.0132 -0.4334 43031TIP3 H285668 6.432 3.779 11.520 -0.9495 -1.2098 0.8030 43032TIP3 OH285669 0.260 11.122 4.026 -0.5403 0.5993 -0.0120 43032TIP3 H185670 0.235 11.196 3.971 -2.1003 -0.8146 -1.2881 43032TIP3 H285671 0.191 11.117 4.092 -1.7078 -1.0181 -1.2766 43033TIP3 OH285672 10.897 9.715 3.220 -0.1278 -0.2230 -0.8338 43033TIP3 H185673 10.843 9.642 3.191 0.4072 -0.0602 -2.3174 43033TIP3 H285674 10.840 9.792 3.211 -1.0611 -0.5182 1.7661 43034TIP3 OH285675 8.289 0.064 1.230 -0.1625 -0.3865 -0.1927 43034TIP3 H185676 8.338 0.118 1.292 -0.7579 -0.7440 0.5939 43034TIP3 H285677 8.357 0.022 1.177 0.3239 1.2382 -0.9544 43035TIP3 OH285678 10.016 3.848 4.025 0.7060 -0.7245 -0.7559 43035TIP3 H185679 9.920 3.857 4.021 0.8387 0.3179 -2.6685 43035TIP3 H285680 10.048 3.937 4.033 1.5601 -0.9841 -1.1802 43036TIP3 OH285681 0.196 1.505 3.429 0.6858 0.4919 -0.0827 43036TIP3 H185682 0.175 1.597 3.443 -0.5861 0.3235 -0.6520 43036TIP3 H285683 0.291 1.501 3.429 0.7819 1.9499 -0.8949 43037TIP3 OH285684 1.117 11.100 0.157 -0.6564 0.2950 0.4934 43037TIP3 H185685 1.048 11.160 0.129 0.5739 0.4166 -2.8588 43037TIP3 H285686 1.072 11.019 0.179 -1.9755 0.7107 -0.5301 43038TIP3 OH285687 10.654 1.256 12.647 -0.1339 -0.3886 0.0307 43038TIP3 H185688 10.576 1.311 12.654 -0.3499 -0.8005 0.9329 43038TIP3 H285689 10.652 1.223 12.557 -1.1314 -0.5846 0.1174 43039TIP3 OH285690 8.115 3.333 0.097 0.2483 -0.1954 -0.3192 43039TIP3 H185691 8.050 3.345 0.028 1.0232 0.7802 -0.9029 43039TIP3 H285692 8.182 3.277 0.058 -0.4460 -1.6405 0.4521 43040TIP3 OH285693 1.103 11.013 1.677 -0.4617 -0.3886 0.2595 43040TIP3 H185694 1.056 11.096 1.672 -1.6244 -1.0786 -0.6892 43040TIP3 H285695 1.123 11.002 1.771 -0.6610 0.7308 0.4497 43041TIP3 OH285696 8.681 0.197 2.712 0.4747 -0.1064 0.3498 43041TIP3 H185697 8.631 0.116 2.705 0.5190 -0.0117 -1.2546 43041TIP3 H285698 8.680 0.217 2.806 -0.9487 -1.0676 0.5717 43042TIP3 OH285699 9.671 10.924 0.105 0.2383 0.1189 -0.1470 43042TIP3 H185700 9.630 10.846 0.141 -1.4546 1.2227 0.4471 43042TIP3 H285701 9.734 10.952 0.171 -0.2535 0.0960 0.3395 43043TIP3 OH285702 6.516 0.358 1.345 0.1160 -0.2279 0.2952 43043TIP3 H185703 6.495 0.270 1.377 2.7432 -1.1240 -0.1495 43043TIP3 H285704 6.572 0.342 1.269 0.0959 1.8509 -0.1932 43044TIP3 OH285705 4.258 10.396 3.685 0.4865 0.1347 0.2076 43044TIP3 H185706 4.325 10.330 3.666 0.5723 0.4038 -0.4526 43044TIP3 H285707 4.179 10.345 3.701 0.8914 -0.1961 1.2053 43045TIP3 OH285708 4.732 10.213 2.081 0.1122 0.0938 0.2677 43045TIP3 H185709 4.787 10.226 2.005 -0.8471 0.5715 -0.3607 43045TIP3 H285710 4.761 10.279 2.144 -0.6101 1.2470 -0.5647 43046TIP3 OH285711 8.220 10.965 12.609 -0.0866 0.1303 -0.2028 43046TIP3 H185712 8.194 11.046 12.654 -2.4777 -0.5267 -0.2710 43046TIP3 H285713 8.235 10.992 12.519 -0.3991 0.5814 -0.1267 43047TIP3 OH285714 6.222 10.076 0.816 -0.0956 0.3613 0.0944 43047TIP3 H185715 6.313 10.091 0.790 -0.3350 1.0662 -0.3824 43047TIP3 H285716 6.179 10.047 0.735 -0.7597 2.1645 -0.2609 43048TIP3 OH285717 10.901 1.420 3.657 0.2267 -0.1008 0.0467 43048TIP3 H185718 10.898 1.325 3.666 -0.7287 -0.1736 -0.8002 43048TIP3 H285719 10.935 1.435 3.569 2.4217 0.4109 0.9376 43049TIP3 OH285720 11.083 11.209 2.065 -0.7310 -0.4191 0.7891 43049TIP3 H185721 11.136 11.287 2.081 -2.4424 0.4157 3.0847 43049TIP3 H285722 11.019 11.237 2.000 0.5763 -0.9311 -0.7640 43050TIP3 OH285723 10.301 9.700 3.668 -0.3431 0.4612 0.2787 43050TIP3 H185724 10.375 9.714 3.727 -0.1392 -0.2115 0.1904 43050TIP3 H285725 10.225 9.733 3.715 -0.1664 0.0217 0.8751 43051TIP3 OH285726 3.992 10.921 4.209 0.1091 -0.4799 -0.1227 43051TIP3 H185727 3.909 10.945 4.250 -0.9524 -0.9648 -1.8637 43051TIP3 H285728 4.048 10.998 4.221 -1.1057 0.4458 -0.2080 43052TIP3 OH285729 5.969 8.235 2.275 0.0983 -0.2677 0.1903 43052TIP3 H185730 5.984 8.193 2.360 -0.1697 -1.0624 -0.1455 43052TIP3 H285731 6.004 8.173 2.211 -0.4744 -0.0689 -0.3283 43053TIP3 OH285732 4.543 6.326 3.757 -0.0384 0.7845 -0.3510 43053TIP3 H185733 4.600 6.401 3.773 -0.4621 0.8018 1.1838 43053TIP3 H285734 4.461 6.347 3.802 -0.4752 -0.2106 -0.6478 43054TIP3 OH285735 5.167 8.714 0.879 0.5826 0.2273 -0.1661 43054TIP3 H185736 5.245 8.669 0.845 -1.1145 -2.1511 -1.1082 43054TIP3 H285737 5.201 8.767 0.952 2.8057 -2.3264 0.8415 43055TIP3 OH285738 2.180 4.858 0.456 0.0887 -0.2447 0.1951 43055TIP3 H185739 2.183 4.785 0.395 -0.2241 -0.7447 0.7604 43055TIP3 H285740 2.226 4.826 0.534 1.1968 0.6588 -0.0464 43056TIP3 OH285741 5.638 11.437 12.071 -0.1995 -0.0239 0.5983 43056TIP3 H185742 5.576 11.501 12.036 -0.0203 0.1376 0.5740 43056TIP3 H285743 5.724 11.468 12.042 -0.0640 0.0101 1.0233 43057TIP3 OH285744 10.998 9.378 4.537 -0.5640 0.2487 -0.0213 43057TIP3 H185745 10.964 9.445 4.595 -0.6498 0.5043 -0.3608 43057TIP3 H285746 11.093 9.390 4.539 -0.6144 0.7687 -0.5382 43058TIP3 OH285747 10.416 0.750 3.527 -0.1276 -0.0508 -0.1094 43058TIP3 H185748 10.359 0.746 3.450 0.6681 -0.8814 -0.6655 43058TIP3 H285749 10.355 0.758 3.601 -0.8612 2.4932 -0.8904 43059TIP3 OH285750 2.079 10.640 0.654 -0.5402 -0.4296 -0.5706 43059TIP3 H185751 1.998 10.647 0.604 0.6215 0.4744 -2.4147 43059TIP3 H285752 2.148 10.643 0.588 1.0555 0.2709 1.0648 43060TIP3 OH285753 4.370 2.537 9.673 -0.4566 0.1154 -0.1531 43060TIP3 H185754 4.300 2.528 9.738 0.6630 -0.7712 0.9713 43060TIP3 H285755 4.410 2.621 9.693 -0.0611 -0.1928 0.3798 43061TIP3 OH285756 10.574 3.294 3.876 0.0458 0.4027 -0.1043 43061TIP3 H185757 10.503 3.247 3.921 -0.4092 0.0707 -1.1380 43061TIP3 H285758 10.551 3.386 3.885 -1.3308 0.2605 -1.6639 43062TIP3 OH285759 3.903 10.960 2.637 -0.5442 -0.2885 -0.1582 43062TIP3 H185760 3.887 10.948 2.543 -1.5355 -1.4623 0.1330 43062TIP3 H285761 3.995 10.935 2.648 -0.1231 0.8278 -0.9540 43063TIP3 OH285762 2.501 5.973 13.097 -0.4458 -0.4888 -0.1884 43063TIP3 H185763 2.473 6.016 13.017 0.1430 0.0146 -0.1371 43063TIP3 H285764 2.576 6.025 13.127 -0.9457 -0.3839 0.9446 43064TIP3 OH285765 8.781 0.495 9.924 -0.7092 -0.0623 0.2732 43064TIP3 H185766 8.858 0.438 9.919 -0.4110 0.2519 1.0428 43064TIP3 H285767 8.795 0.547 10.003 -2.6401 -1.3105 1.5045 43065TIP3 OH285768 11.029 5.675 1.468 0.2552 0.2061 -0.7801 43065TIP3 H185769 11.119 5.698 1.492 -0.1623 -0.5260 1.8130 43065TIP3 H285770 11.038 5.597 1.413 1.2176 -0.5357 0.3663 43066TIP3 OH285771 6.019 6.920 3.924 -0.5801 -0.7943 -0.0437 43066TIP3 H185772 6.059 6.982 3.985 -2.3731 -0.0418 0.4196 43066TIP3 H285773 5.925 6.937 3.930 -1.0453 -2.8243 -0.7267 43067TIP3 OH285774 11.425 10.759 10.714 -0.2647 -0.1801 -0.3247 43067TIP3 H185775 11.495 10.783 10.654 -0.0078 1.2970 0.5171 43067TIP3 H285776 11.348 10.748 10.658 0.2333 -0.0598 -1.0520 43068TIP3 OH285777 10.413 7.195 3.885 -0.5022 0.1740 0.1856 43068TIP3 H185778 10.386 7.244 3.963 0.1567 -0.9632 1.1579 43068TIP3 H285779 10.447 7.112 3.920 -1.2655 -0.8352 -1.3846 43069TIP3 OH285780 0.748 4.829 11.977 0.5262 0.1122 -0.1673 43069TIP3 H185781 0.681 4.871 11.924 -0.1686 -0.8588 -0.0713 43069TIP3 H285782 0.748 4.737 11.950 0.6341 -0.2609 1.0151 43070TIP3 OH285783 5.880 0.085 0.252 -0.1244 -0.9009 -0.1895 43070TIP3 H185784 5.920 0.046 0.330 0.2239 -1.5989 -0.7067 43070TIP3 H285785 5.951 0.091 0.189 -0.1534 0.6605 -0.1101 43071TIP3 OH285786 7.128 9.932 1.009 0.4887 -0.1331 0.4883 43071TIP3 H185787 7.096 10.008 0.961 -1.4600 0.0559 1.9913 43071TIP3 H285788 7.169 9.877 0.942 -0.7017 0.8507 -1.1138 43072TIP3 OH285789 2.639 10.763 5.292 -0.3378 1.0043 -0.6083 43072TIP3 H185790 2.580 10.690 5.277 1.2442 -0.1152 -1.7406 43072TIP3 H285791 2.639 10.775 5.387 1.4131 -2.3223 -0.0538 43073TIP3 OH285792 1.303 11.345 3.936 -0.2221 -0.2045 0.3262 43073TIP3 H185793 1.218 11.329 3.979 -0.4235 0.7966 0.3229 43073TIP3 H285794 1.288 11.422 3.881 0.7101 0.0233 0.3800 43074TIP3 OH285795 4.512 1.379 3.807 0.0379 0.3702 0.2482 43074TIP3 H185796 4.559 1.310 3.760 -1.3719 -1.6758 1.6888 43074TIP3 H285797 4.456 1.418 3.740 -0.1919 -0.8893 -0.3359 43075TIP3 OH285798 9.412 2.013 4.633 -0.7697 -0.3816 0.4987 43075TIP3 H185799 9.330 1.993 4.679 -1.4326 -0.0325 -0.5050 43075TIP3 H285800 9.467 1.936 4.649 -2.5865 -2.2778 -1.7095 43076TIP3 OH285801 4.931 10.453 3.316 0.1520 0.0737 -0.3475 43076TIP3 H185802 4.888 10.494 3.241 -0.6474 -1.2742 -0.6706 43076TIP3 H285803 5.024 10.451 3.292 0.1963 1.5380 -0.3670 43077TIP3 OH285804 6.253 5.965 2.983 -0.4608 -0.5119 -0.5857 43077TIP3 H185805 6.302 5.920 3.052 -1.2654 -1.4978 -0.6327 43077TIP3 H285806 6.165 5.928 2.989 -1.4036 1.6809 -0.0901 43078TIP3 OH285807 11.114 9.844 1.290 -0.4910 0.4188 -0.3017 43078TIP3 H185808 11.167 9.860 1.368 1.3085 1.7997 -1.7143 43078TIP3 H285809 11.079 9.755 1.303 0.2289 0.3675 1.7642 43079TIP3 OH285810 2.864 11.555 9.674 -0.1074 0.4962 -0.2844 43079TIP3 H185811 2.786 11.559 9.619 -1.3825 -0.7895 1.3154 43079TIP3 H285812 2.878 11.644 9.705 -0.8240 0.7736 -0.7541 43080TIP3 OH285813 0.046 1.363 12.740 0.7297 0.1077 0.3661 43080TIP3 H185814 -0.001 1.414 12.674 0.1821 1.3942 1.6940 43080TIP3 H285815 0.138 1.389 12.730 0.7907 -0.4055 -0.4813 43081TIP3 OH285816 2.736 8.551 13.555 -0.0616 -0.6463 -0.1815 43081TIP3 H185817 2.804 8.485 13.543 3.2901 2.0093 2.3872 43081TIP3 H285818 2.701 8.533 13.643 1.4396 1.2811 0.8815 43082TIP3 OH285819 8.772 7.716 3.243 -0.3134 -0.0657 0.0036 43082TIP3 H185820 8.804 7.684 3.328 0.8639 -1.6649 -0.9855 43082TIP3 H285821 8.809 7.655 3.179 1.2799 2.7257 -1.9507 43083TIP3 OH285822 8.535 9.760 13.125 0.2829 0.0831 -0.0501 43083TIP3 H185823 8.495 9.673 13.137 0.5331 -0.0789 -0.3719 43083TIP3 H285824 8.508 9.810 13.202 0.7503 -0.5123 0.5103 43084TIP3 OH285825 5.460 10.163 0.610 -0.0557 0.1712 -0.5520 43084TIP3 H185826 5.443 10.249 0.648 -1.2280 -0.2566 -0.0635 43084TIP3 H285827 5.466 10.104 0.685 -0.3840 -0.3604 -0.9378 43085TIP3 OH285828 4.100 11.263 4.104 0.4917 -0.2918 -0.3648 43085TIP3 H185829 4.146 11.253 4.188 -0.6343 0.7557 0.4050 43085TIP3 H285830 4.154 11.214 4.042 1.3377 -1.1291 0.9686 43086TIP3 OH285831 0.913 9.920 1.606 0.6385 0.4335 -0.2088 43086TIP3 H185832 1.001 9.955 1.588 0.1667 1.8164 0.0753 43086TIP3 H285833 0.874 9.908 1.520 0.3547 1.8503 -0.2983 43087TIP3 OH285834 0.326 9.095 12.501 -0.2773 -0.5052 0.0066 43087TIP3 H185835 0.399 9.124 12.447 -0.1184 0.3050 0.6266 43087TIP3 H285836 0.366 9.069 12.584 -0.4867 -1.9912 -0.3289 43088TIP3 OH285837 2.186 7.643 2.002 0.1677 -0.0210 0.5280 43088TIP3 H185838 2.189 7.548 2.011 -1.7885 -0.0101 1.9261 43088TIP3 H285839 2.257 7.674 2.058 0.7585 -0.6316 0.1363 43089TIP3 OH285840 2.740 8.688 4.404 -0.5472 -0.3913 -0.1435 43089TIP3 H185841 2.825 8.724 4.377 -0.5983 0.2266 0.4620 43089TIP3 H285842 2.763 8.615 4.462 -0.4406 -1.6727 -1.7539 43090TIP3 OH285843 6.732 2.992 11.166 0.8687 0.4727 0.7255 43090TIP3 H185844 6.724 3.010 11.259 -0.8390 -1.1469 0.9592 43090TIP3 H285845 6.699 2.903 11.156 0.4757 0.8123 -1.5056 43091TIP3 OH285846 6.785 6.506 1.609 0.3542 0.0067 0.1374 43091TIP3 H185847 6.844 6.582 1.612 1.5982 -0.9541 0.8369 43091TIP3 H285848 6.816 6.455 1.534 -0.5080 0.1965 -0.3612 43092TIP3 OH285849 8.207 2.836 10.932 0.3829 -0.2258 -0.1532 43092TIP3 H185850 8.239 2.746 10.937 -0.1048 -0.3841 0.2982 43092TIP3 H285851 8.281 2.890 10.956 0.8101 -0.4815 -0.8721 43093TIP3 OH285852 7.578 0.061 4.706 -0.2782 -0.5588 -0.1158 43093TIP3 H185853 7.637 -0.010 4.680 0.4003 0.2892 -1.0013 43093TIP3 H285854 7.631 0.115 4.765 0.2868 0.8467 -1.8217 43094TIP3 OH285855 0.569 2.189 0.487 0.0376 -0.1335 -0.0825 43094TIP3 H185856 0.643 2.207 0.429 0.1797 -0.3462 0.0302 43094TIP3 H285857 0.492 2.194 0.431 0.1928 -0.5538 -0.3354 43095TIP3 OH285858 4.432 8.264 0.635 -0.0372 -0.7306 0.1999 43095TIP3 H185859 4.342 8.259 0.603 0.9084 -1.0181 -2.6733 43095TIP3 H285860 4.475 8.326 0.576 1.8155 -1.1159 1.0770 43096TIP3 OH285861 11.471 3.173 13.205 -0.2759 -0.1047 0.1600 43096TIP3 H185862 11.478 3.155 13.299 1.2404 -0.8836 -0.0568 43096TIP3 H285863 11.545 3.231 13.187 0.2036 -0.9730 -0.7601 43097TIP3 OH285864 7.977 7.911 1.258 -0.4101 -0.8407 -0.0917 43097TIP3 H185865 7.963 7.861 1.338 -0.5716 -0.9322 -0.1778 43097TIP3 H285866 7.900 7.893 1.204 -0.6814 -0.1749 0.0502 43098TIP3 OH285867 5.322 10.845 10.027 0.4865 0.1263 0.2858 43098TIP3 H185868 5.397 10.888 10.067 2.0194 -2.0499 -0.1142 43098TIP3 H285869 5.352 10.757 10.006 -2.2680 -0.9514 0.3797 43099TIP3 OH285870 6.802 0.508 13.388 0.3609 -0.0833 0.1943 43099TIP3 H185871 6.742 0.433 13.386 0.0132 0.2044 -0.6752 43099TIP3 H285872 6.852 0.500 13.307 -0.8313 1.5411 -0.7495 43100TIP3 OH285873 2.983 3.134 5.288 0.1318 -0.0159 -0.2764 43100TIP3 H185874 2.927 3.057 5.300 0.2189 0.3235 3.3360 43100TIP3 H285875 3.070 3.097 5.270 -0.4481 -0.6354 -1.9129 43101TIP3 OH285876 8.350 9.582 9.529 0.4638 -0.3129 0.0444 43101TIP3 H185877 8.348 9.661 9.583 1.6962 0.3679 -0.8524 43101TIP3 H285878 8.285 9.599 9.460 -0.0640 -0.5573 0.4798 43102TIP3 OH285879 5.704 4.904 2.585 1.4618 0.7356 0.3806 43102TIP3 H185880 5.796 4.925 2.567 2.7554 -3.5246 0.9128 43102TIP3 H285881 5.685 4.949 2.667 2.5885 2.7142 -0.3720 43103TIP3 OH285882 0.287 6.359 0.703 0.0906 -0.5224 0.3624 43103TIP3 H185883 0.291 6.339 0.796 1.1149 -1.7446 0.0845 43103TIP3 H285884 0.358 6.308 0.664 -2.5955 -3.0893 -1.6148 43104TIP3 OH285885 5.160 4.863 1.648 -0.2785 -0.6223 0.3418 43104TIP3 H185886 5.165 4.842 1.741 -3.2998 -0.9890 0.5187 43104TIP3 H285887 5.199 4.787 1.604 -0.3109 -1.1814 1.2529 43105TIP3 OH285888 10.543 8.973 1.578 0.3955 -0.2721 0.1050 43105TIP3 H185889 10.554 8.884 1.612 0.7346 -0.8544 -1.4470 43105TIP3 H285890 10.627 8.994 1.537 -0.0386 0.3441 -0.4971 43106TIP3 OH285891 11.190 2.037 3.288 -0.1225 0.1351 -0.4807 43106TIP3 H185892 11.112 2.069 3.243 -1.0432 -0.8016 0.3917 43106TIP3 H285893 11.166 1.950 3.318 0.4329 0.7306 1.8580 43107TIP3 OH285894 5.341 1.677 4.171 0.6451 0.0118 0.1783 43107TIP3 H185895 5.401 1.645 4.239 -0.4445 -2.0619 0.2373 43107TIP3 H285896 5.257 1.638 4.193 0.1114 -0.1546 -1.9806 43108TIP3 OH285897 5.943 5.387 1.363 0.2158 -0.7604 -0.2491 43108TIP3 H185898 5.927 5.451 1.294 1.1800 0.2927 0.4688 43108TIP3 H285899 5.856 5.372 1.402 0.0084 0.3045 -0.2690 43109TIP3 OH285900 2.737 0.438 13.165 1.0061 -0.3092 0.1401 43109TIP3 H185901 2.823 0.399 13.152 0.7935 -0.1035 -2.2733 43109TIP3 H285902 2.675 0.375 13.129 0.1658 -0.1411 1.2094 43110TIP3 OH285903 5.958 1.955 2.561 -0.2222 0.2884 -0.0998 43110TIP3 H185904 5.894 1.997 2.504 -0.9352 -1.5009 -0.6916 43110TIP3 H285905 5.995 1.885 2.507 1.6731 0.7760 0.4935 43111TIP3 OH285906 3.387 1.418 2.406 0.0823 -0.4259 -0.0071 43111TIP3 H185907 3.322 1.458 2.463 -0.5803 0.3354 -1.2597 43111TIP3 H285908 3.384 1.469 2.325 -1.0803 -3.1759 -1.8556 43112TIP3 OH285909 5.455 9.226 2.326 -0.1349 -0.7003 0.5022 43112TIP3 H185910 5.538 9.268 2.305 -0.4147 0.2389 1.2074 43112TIP3 H285911 5.394 9.299 2.339 -0.4255 -1.2637 2.6769 43113TIP3 OH285912 10.102 5.279 3.173 -0.0441 0.3891 0.4404 43113TIP3 H185913 10.111 5.343 3.102 0.3697 0.4881 0.5753 43113TIP3 H285914 10.021 5.233 3.154 -0.6514 1.3353 0.6425 43114TIP3 OH285915 4.770 8.316 3.034 0.0219 -0.3489 -0.6418 43114TIP3 H185916 4.853 8.269 3.037 -0.3762 -1.0573 -0.6403 43114TIP3 H285917 4.705 8.252 3.060 -0.6228 -0.0104 -1.3869 43115TIP3 OH285918 4.197 3.769 13.294 0.6929 -0.0684 -0.9272 43115TIP3 H185919 4.172 3.707 13.225 -1.3179 -1.8391 1.2136 43115TIP3 H285920 4.116 3.815 13.315 0.8807 -0.6109 1.1775 43116TIP3 OH285921 2.533 2.908 12.334 1.1220 -0.1960 -1.1129 43116TIP3 H185922 2.478 2.977 12.370 1.3130 -0.4345 -0.3219 43116TIP3 H285923 2.605 2.954 12.291 0.2282 0.1142 -2.2899 43117TIP3 OH285924 2.236 2.448 12.745 0.2835 0.3656 0.5083 43117TIP3 H185925 2.242 2.364 12.789 0.5735 -0.3186 -0.7798 43117TIP3 H285926 2.276 2.433 12.659 -3.3541 0.6601 -1.4394 43118TIP3 OH285927 2.137 11.299 4.928 -0.3018 -0.2971 0.1988 43118TIP3 H185928 2.175 11.217 4.960 0.0404 -0.3888 -0.4316 43118TIP3 H285929 2.209 11.342 4.882 0.0501 1.2200 2.0423 43119TIP3 OH285930 9.656 5.748 0.748 0.2257 0.3946 0.0653 43119TIP3 H185931 9.577 5.785 0.789 0.5277 0.8416 0.2469 43119TIP3 H285932 9.726 5.768 0.810 0.7962 1.6325 -0.9560 43120TIP3 OH285933 9.473 1.289 2.480 0.5268 0.4728 0.1887 43120TIP3 H185934 9.562 1.257 2.467 0.5245 0.7152 -0.4670 43120TIP3 H285935 9.473 1.376 2.440 0.2908 0.9320 1.1551 43121TIP3 OH285936 6.641 9.716 11.942 0.6113 -0.1841 0.5975 43121TIP3 H185937 6.711 9.653 11.920 -0.7106 -1.3826 -0.3682 43121TIP3 H285938 6.659 9.740 12.033 1.4823 -1.5554 0.8291 43122TIP3 OH285939 11.467 5.950 2.767 -0.0459 -0.4890 -0.1668 43122TIP3 H185940 11.458 5.997 2.850 4.3039 1.8034 -0.7097 43122TIP3 H285941 11.515 5.870 2.790 -0.5820 -0.8352 -0.2440 43123TIP3 OH285942 9.963 0.289 4.622 0.2571 -0.7113 0.3936 43123TIP3 H185943 9.934 0.215 4.676 -0.9261 0.7204 1.8277 43123TIP3 H285944 10.008 0.347 4.683 2.9336 -1.0819 -1.0764 43124TIP3 OH285945 0.925 9.119 3.917 0.5481 -0.0833 0.3855 43124TIP3 H185946 0.998 9.070 3.954 0.5149 -1.4572 -1.2170 43124TIP3 H285947 0.896 9.066 3.842 -2.0845 0.4220 0.9356 43125TIP3 OH285948 1.458 10.554 4.835 0.4276 -0.5833 0.3341 43125TIP3 H185949 1.457 10.462 4.807 1.4186 -0.4580 -0.1523 43125TIP3 H285950 1.393 10.559 4.904 -1.3314 -1.1572 -1.1899 43126TIP3 OH285951 9.349 10.979 1.715 0.1363 0.2517 0.2426 43126TIP3 H185952 9.437 10.959 1.682 -0.7419 0.5470 -2.5606 43126TIP3 H285953 9.297 10.902 1.693 -0.1996 -0.2801 2.6597 43127TIP3 OH285954 9.230 10.733 1.698 0.3659 -0.2275 0.0454 43127TIP3 H185955 9.141 10.762 1.717 0.3595 -0.7622 0.8975 43127TIP3 H285956 9.257 10.687 1.778 1.6429 0.5011 0.0475 43128TIP3 OH285957 10.565 5.733 0.111 0.6872 -0.6628 -0.2324 43128TIP3 H185958 10.601 5.822 0.108 1.7332 -1.0176 0.7035 43128TIP3 H285959 10.543 5.713 0.021 -1.0934 1.1309 -0.2698 43129TIP3 OH285960 9.645 9.862 3.410 0.2479 -0.0438 -0.7592 43129TIP3 H185961 9.613 9.941 3.453 0.0620 -0.4184 -0.2017 43129TIP3 H285962 9.739 9.877 3.399 0.1802 0.3375 -0.8472 43130TIP3 OH285963 10.213 1.661 3.954 -0.4443 0.1299 -0.3757 43130TIP3 H185964 10.190 1.751 3.978 -0.6708 0.3334 -1.3222 43130TIP3 H285965 10.278 1.671 3.884 0.4215 -0.4483 0.3163 43131TIP3 OH285966 6.587 6.373 1.346 -0.4368 -0.4238 -0.1958 43131TIP3 H185967 6.517 6.382 1.281 -0.1208 0.6740 -0.3908 43131TIP3 H285968 6.546 6.399 1.428 -0.4121 -0.3143 -0.2179 43132TIP3 OH285969 7.933 7.560 3.109 0.2052 0.0536 0.6788 43132TIP3 H185970 7.860 7.554 3.048 1.0148 0.0075 -0.3339 43132TIP3 H285971 7.999 7.612 3.062 1.6786 -1.7323 0.6343 43133TIP3 OH285972 8.240 10.152 11.824 -0.1720 0.5641 0.0951 43133TIP3 H185973 8.300 10.173 11.895 0.3545 -1.0035 0.1511 43133TIP3 H285974 8.153 10.153 11.864 0.2721 -2.4482 1.3703 43134TIP3 OH285975 10.624 0.801 0.983 -0.0370 0.5759 -0.2619 43134TIP3 H185976 10.570 0.764 1.053 0.3621 1.5348 0.5853 43134TIP3 H285977 10.562 0.820 0.912 -0.1351 -2.4900 -1.1279 43135TIP3 OH285978 0.334 9.929 3.716 -0.6444 -0.2001 -0.1935 43135TIP3 H185979 0.384 9.907 3.795 -2.4818 -0.3461 1.0109 43135TIP3 H285980 0.308 10.020 3.730 0.0814 0.1883 -1.2715 43136TIP3 OH285981 11.067 0.351 2.922 -0.4623 -0.3230 -0.2113 43136TIP3 H185982 11.117 0.422 2.962 -1.4505 0.0346 0.4253 43136TIP3 H285983 11.131 0.283 2.903 0.8766 1.4478 -2.5607 43137TIP3 OH285984 0.917 1.624 1.032 0.2232 0.1860 -0.4348 43137TIP3 H185985 0.972 1.650 0.958 -1.0049 0.7713 -1.1628 43137TIP3 H285986 0.842 1.683 1.028 0.1411 0.2495 1.3059 43138TIP3 OH285987 4.426 9.976 9.443 -0.5905 0.3424 0.5022 43138TIP3 H185988 4.379 10.060 9.437 -2.8836 -0.9417 -1.5148 43138TIP3 H285989 4.357 9.911 9.456 0.7757 -1.5103 -0.9078 43139TIP3 OH285990 1.016 10.818 3.951 0.6656 -0.0556 -0.5140 43139TIP3 H185991 1.036 10.820 3.857 -0.1158 -3.9463 -0.9235 43139TIP3 H285992 1.080 10.758 3.988 0.3945 0.7178 1.3243 43140TIP3 OH285993 9.358 6.509 4.345 -0.5093 0.0123 -0.4817 43140TIP3 H185994 9.430 6.447 4.335 1.2263 1.6782 0.8389 43140TIP3 H285995 9.391 6.590 4.306 -1.0767 1.2150 1.4239 43141TIP3 OH285996 5.408 6.499 2.926 0.0485 0.0565 -0.3908 43141TIP3 H185997 5.445 6.430 2.870 -0.2985 -1.9310 1.6728 43141TIP3 H285998 5.314 6.479 2.929 -0.0739 0.6930 0.1747 43142TIP3 OH285999 11.241 7.258 0.801 -0.5775 -0.0402 0.2429 43142TIP3 H186000 11.158 7.254 0.849 -0.1998 -1.6062 0.8012 43142TIP3 H286001 11.232 7.191 0.733 0.6971 -1.1351 1.1103 43143TIP3 OH286002 6.968 3.249 4.261 0.5052 -0.0532 0.0396 43143TIP3 H186003 6.947 3.280 4.349 1.9931 -0.0252 0.4132 43143TIP3 H286004 7.064 3.245 4.259 0.4691 -0.8811 -1.2992 43144TIP3 OH286005 6.852 4.270 9.886 0.3055 -0.6248 -0.0889 43144TIP3 H186006 6.925 4.282 9.947 1.4396 0.6053 -1.5826 43144TIP3 H286007 6.891 4.221 9.813 -0.9462 -1.8206 0.0103 43145TIP3 OH286008 10.967 10.315 3.262 0.0539 -0.1036 -0.3490 43145TIP3 H186009 10.955 10.382 3.329 -0.6116 -0.2828 -0.2762 43145TIP3 H286010 11.059 10.321 3.238 -0.2611 1.7114 -1.2758 43146TIP3 OH286011 10.077 9.996 3.504 0.4947 -0.1098 0.2894 43146TIP3 H186012 10.041 9.983 3.592 -0.5151 -0.6317 -0.1838 43146TIP3 H286013 10.139 9.924 3.492 1.0553 0.2885 0.7854 43147TIP3 OH286014 2.536 8.103 0.613 0.1692 0.1631 -0.2271 43147TIP3 H186015 2.564 8.176 0.557 0.0381 -0.2555 -0.8611 43147TIP3 H286016 2.478 8.052 0.556 0.9649 -0.9166 -0.0895 43148TIP3 OH286017 3.862 0.398 4.579 -0.2968 0.2638 -0.8810 43148TIP3 H186018 3.958 0.396 4.582 -0.0234 1.4457 -4.2696 43148TIP3 H286019 3.839 0.320 4.529 -1.1767 -0.1444 0.1267 43149TIP3 OH286020 6.181 1.029 2.236 0.7443 0.0858 0.5108 43149TIP3 H186021 6.269 1.059 2.215 0.2047 1.1183 -0.4046 43149TIP3 H286022 6.138 1.107 2.272 -0.0092 -0.2160 0.2726 43150TIP3 OH286023 1.711 6.578 3.198 -0.0067 0.0025 0.0268 43150TIP3 H186024 1.722 6.517 3.271 -0.3166 1.8146 1.6382 43150TIP3 H286025 1.683 6.522 3.125 1.7385 -2.0825 0.8192 43151TIP3 OH286026 1.110 11.598 12.170 0.1071 -0.2680 0.2668 43151TIP3 H186027 1.019 11.614 12.196 0.3186 -1.3682 1.8464 43151TIP3 H286028 1.159 11.671 12.208 0.1321 -0.7784 1.2631 43152TIP3 OH286029 0.358 9.129 1.027 0.4278 -0.2494 -0.0227 43152TIP3 H186030 0.344 9.222 1.044 1.4635 0.2227 -1.5317 43152TIP3 H286031 0.358 9.088 1.113 0.0955 1.1738 0.6720 43153TIP3 OH286032 1.537 6.049 4.149 0.0293 0.6154 0.4534 43153TIP3 H186033 1.591 6.040 4.228 -1.4990 -1.3412 1.3889 43153TIP3 H286034 1.579 5.992 4.085 0.3958 0.9674 0.3800 43154TIP3 OH286035 1.540 10.778 3.172 0.4429 -0.0472 0.3730 43154TIP3 H186036 1.559 10.757 3.080 0.7229 -0.3797 0.5054 43154TIP3 H286037 1.530 10.693 3.215 1.8377 0.0590 0.9664 43155TIP3 OH286038 9.627 4.794 11.719 -0.1963 -0.4895 0.0309 43155TIP3 H186039 9.559 4.733 11.749 2.1721 -2.5191 1.6635 43155TIP3 H286040 9.675 4.746 11.652 0.4125 0.4067 -0.1894 43156TIP3 OH286041 8.907 10.602 2.274 -0.4203 0.1832 0.6132 43156TIP3 H186042 8.932 10.621 2.184 -2.8398 2.1971 0.2545 43156TIP3 H286043 8.877 10.511 2.272 0.8755 -0.2575 -0.2420 43157TIP3 OH286044 11.563 1.941 10.475 0.4301 -0.6607 0.1632 43157TIP3 H186045 11.614 2.009 10.431 -0.4438 -0.8619 -1.2106 43157TIP3 H286046 11.518 1.987 10.546 -1.1693 0.5258 -1.5309 43158TIP3 OH286047 3.345 11.294 2.228 -0.4455 0.1347 -0.5055 43158TIP3 H186048 3.422 11.350 2.242 -0.9962 0.5112 1.1162 43158TIP3 H286049 3.286 11.314 2.300 -1.1223 -1.7817 -0.4691 43159TIP3 OH286050 6.435 2.473 0.181 0.4177 -0.2061 -0.3158 43159TIP3 H186051 6.409 2.419 0.255 2.2407 0.3203 0.7734 43159TIP3 H286052 6.483 2.414 0.123 -1.6197 -0.7930 -1.5258 43160TIP3 OH286053 10.870 8.565 0.249 -0.3979 0.0339 -0.3606 43160TIP3 H186054 10.919 8.606 0.320 -3.0117 2.1626 0.4012 43160TIP3 H286055 10.911 8.597 0.169 2.2130 -1.9168 0.0875 43161TIP3 OH286056 6.511 10.392 3.175 -0.1856 -0.2981 -0.4027 43161TIP3 H186057 6.524 10.377 3.268 -1.7832 -0.9514 -0.2597 43161TIP3 H286058 6.572 10.331 3.132 -2.1506 -2.8926 0.2250 43162TIP3 OH286059 3.112 10.383 3.838 -0.1913 -0.4928 -0.1206 43162TIP3 H186060 3.175 10.325 3.881 0.7857 -0.0570 -0.9475 43162TIP3 H286061 3.082 10.334 3.762 0.8353 0.1705 -0.9690 43163TIP3 OH286062 6.137 8.790 3.994 -0.8581 -0.7795 -0.0115 43163TIP3 H186063 6.103 8.879 4.003 -0.8178 -0.6762 -0.8207 43163TIP3 H286064 6.127 8.769 3.901 2.3652 -0.2671 -0.6075 43164TIP3 OH286065 2.032 1.639 1.362 0.0535 0.4156 0.4467 43164TIP3 H186066 1.991 1.637 1.448 -1.8587 0.6759 -0.3981 43164TIP3 H286067 2.030 1.731 1.336 0.3552 0.3066 0.0227 43165TIP3 OH286068 9.964 11.182 3.854 -0.4808 0.5902 0.1186 43165TIP3 H186069 9.903 11.165 3.783 0.0953 -2.3636 0.2257 43165TIP3 H286070 9.922 11.146 3.932 0.1225 1.2407 0.7661 43166TIP3 OH286071 2.117 8.460 3.303 -0.5039 -0.3242 -0.3764 43166TIP3 H186072 2.203 8.493 3.278 -1.4348 2.3473 -0.3774 43166TIP3 H286073 2.135 8.383 3.357 1.9152 0.6248 0.2817 43167TIP3 OH286074 6.126 11.518 3.268 0.2502 0.3258 0.5735 43167TIP3 H186075 6.184 11.455 3.225 -0.7823 0.8642 -1.7845 43167TIP3 H286076 6.100 11.577 3.198 0.6472 3.0258 2.5278 43168TIP3 OH286077 5.784 4.735 11.389 0.0842 0.4421 -0.6750 43168TIP3 H186078 5.769 4.821 11.352 2.1135 0.5223 -1.4564 43168TIP3 H286079 5.879 4.723 11.384 -0.1803 -2.0171 -1.0096 43169TIP3 OH286080 6.631 9.990 2.907 -0.3110 0.2199 0.0202 43169TIP3 H186081 6.546 9.988 2.863 -0.7027 1.8024 0.6350 43169TIP3 H286082 6.655 9.898 2.917 0.0255 -0.2541 -3.8117 43170TIP3 OH286083 2.741 2.798 0.901 0.3758 -0.0677 0.3232 43170TIP3 H186084 2.673 2.796 0.968 0.8480 -1.7587 0.8214 43170TIP3 H286085 2.703 2.850 0.830 -0.3782 1.2390 1.6226 43171TIP3 OH286086 4.572 4.436 2.195 0.2038 0.0253 0.0830 43171TIP3 H186087 4.584 4.479 2.280 -0.8558 0.4917 0.0096 43171TIP3 H286088 4.509 4.366 2.213 -0.7970 0.7558 -0.5058 43172TIP3 OH286089 0.097 10.530 3.584 -0.5051 0.0359 0.2035 43172TIP3 H186090 0.056 10.444 3.591 2.6569 -1.5689 1.4011 43172TIP3 H286091 0.074 10.575 3.665 0.3826 -1.0392 1.0959 43173TIP3 OH286092 7.303 9.207 0.926 -0.6062 -0.1930 0.3339 43173TIP3 H186093 7.217 9.231 0.893 -0.1351 1.1168 0.0234 43173TIP3 H286094 7.303 9.237 1.017 0.7503 3.2241 -0.6359 43174TIP3 OH286095 7.443 4.972 4.252 0.0172 -0.1522 -0.4819 43174TIP3 H186096 7.376 4.914 4.287 -1.3721 0.0303 -2.7080 43174TIP3 H286097 7.485 4.922 4.182 -0.1618 0.9451 -1.4080 43175TIP3 OH286098 11.045 5.634 4.518 0.0749 -0.1551 0.2595 43175TIP3 H186099 11.020 5.708 4.574 0.0175 -0.3415 0.4778 43175TIP3 H286100 10.962 5.602 4.482 0.2822 2.0721 -2.6294 43176TIP3 OH286101 10.154 10.836 4.153 0.8018 0.4797 -0.2102 43176TIP3 H186102 10.208 10.802 4.082 1.9947 0.8589 0.4889 43176TIP3 H286103 10.189 10.924 4.169 1.4658 -0.1007 1.7306 43177TIP3 OH286104 8.294 9.730 1.909 0.7795 0.0606 -0.2772 43177TIP3 H186105 8.271 9.638 1.921 -0.1813 0.4308 0.9773 43177TIP3 H286106 8.381 9.739 1.948 1.0357 -0.3889 -0.7407 43178TIP3 OH286107 2.020 2.856 0.964 -0.5497 -0.2397 0.0547 43178TIP3 H186108 2.043 2.948 0.946 0.3181 -0.6955 -1.3421 43178TIP3 H286109 1.925 2.852 0.954 -0.4254 0.1992 -1.4008 43179TIP3 OH286110 0.523 0.085 12.985 -0.1386 -0.0355 -0.1839 43179TIP3 H186111 0.435 0.106 13.018 -1.3481 -1.7572 -2.0351 43179TIP3 H286112 0.550 0.008 13.036 -0.1063 -0.0563 -0.2323 43180TIP3 OH286113 4.209 0.055 1.568 -0.3444 0.5015 -0.2459 43180TIP3 H186114 4.255 0.027 1.647 1.5414 0.8407 -1.1704 43180TIP3 H286115 4.221 0.150 1.565 -1.8067 0.7205 -0.1233 43181TIP3 OH286116 7.510 8.074 0.195 -0.6395 0.0930 -0.2343 43181TIP3 H186117 7.577 8.011 0.171 0.1023 0.8231 -0.1285 43181TIP3 H286118 7.534 8.102 0.284 0.4406 2.2577 -1.1323 43182TIP3 OH286119 11.434 11.527 2.284 -0.2104 0.0892 -0.9564 43182TIP3 H186120 11.511 11.566 2.327 1.2227 -1.9470 -1.5025 43182TIP3 H286121 11.367 11.524 2.352 1.4784 -1.5646 0.7840 43183TIP3 OH286122 0.149 1.592 3.868 -0.4402 -0.3495 1.1154 43183TIP3 H186123 0.205 1.524 3.904 -1.4170 -1.4607 0.5851 43183TIP3 H286124 0.134 1.566 3.777 1.5196 2.0902 -0.0461 43184TIP3 OH286125 10.499 6.610 3.636 -0.9338 0.2451 0.0753 43184TIP3 H186126 10.594 6.620 3.626 -1.0849 2.0541 0.0662 43184TIP3 H286127 10.487 6.581 3.726 -0.3385 -1.1837 -0.2750 43185TIP3 OH286128 3.819 8.462 1.655 -0.7004 0.3584 0.4699 43185TIP3 H186129 3.893 8.519 1.634 -0.3747 0.5123 1.9096 43185TIP3 H286130 3.747 8.522 1.674 -0.4566 0.3087 1.6291 43186TIP3 OH286131 10.920 3.418 12.642 0.6014 -0.0825 -0.6459 43186TIP3 H186132 10.950 3.397 12.730 0.3612 -0.3589 -0.6277 43186TIP3 H286133 10.998 3.448 12.596 0.9375 -0.9643 -0.6531 43187TIP3 OH286134 0.567 4.880 11.610 -0.1367 -0.0521 -0.3566 43187TIP3 H186135 0.654 4.860 11.577 0.0996 -1.0655 0.8234 43187TIP3 H286136 0.553 4.972 11.588 -0.2317 -0.7270 -3.7322 43188TIP3 OH286137 0.572 0.215 5.201 -0.6090 -0.7444 -0.3126 43188TIP3 H186138 0.489 0.244 5.162 -0.4254 -1.1561 -1.0222 43188TIP3 H286139 0.558 0.122 5.219 -0.6707 -0.5695 0.5593 43189TIP3 OH286140 9.261 7.919 1.242 -0.0206 0.1382 -0.4159 43189TIP3 H186141 9.283 7.946 1.153 0.3739 2.3398 0.3061 43189TIP3 H286142 9.323 7.848 1.261 0.9618 0.7234 -1.3259 43190TIP3 OH286143 8.258 11.005 4.468 -0.7598 0.1014 -0.2794 43190TIP3 H186144 8.209 11.056 4.533 0.1110 -0.5992 0.9537 43190TIP3 H286145 8.313 10.946 4.519 -0.2585 -0.6831 -1.6616 43191TIP3 OH286146 10.418 6.879 4.220 0.7659 0.1018 -0.2510 43191TIP3 H186147 10.356 6.935 4.265 -0.6766 -0.8503 -0.9923 43191TIP3 H286148 10.447 6.816 4.286 1.8158 1.1785 0.3784 43192TIP3 OH286149 6.038 10.105 1.797 0.7140 -0.2412 -0.5042 43192TIP3 H186150 6.088 10.134 1.873 1.2241 -2.5395 0.1151 43192TIP3 H286151 6.023 10.185 1.746 1.9046 1.0715 1.0959 43193TIP3 OH286152 9.948 10.414 0.928 -0.1157 0.2748 -0.3364 43193TIP3 H186153 10.036 10.434 0.960 -0.2327 0.4341 -0.1138 43193TIP3 H286154 9.962 10.358 0.852 0.1939 0.7338 -0.6193 43194TIP3 OH286155 11.333 11.211 2.395 -0.4963 0.2950 -0.1242 43194TIP3 H186156 11.270 11.280 2.416 -0.1036 0.5103 0.3785 43194TIP3 H286157 11.312 11.140 2.457 1.2330 1.2730 1.6826 43195TIP3 OH286158 7.008 9.215 0.461 0.0916 0.2804 0.3513 43195TIP3 H186159 6.986 9.123 0.476 -1.8656 0.6888 0.2368 43195TIP3 H286160 7.067 9.214 0.387 1.1386 -0.9684 1.1535 43196TIP3 OH286161 8.919 0.002 2.682 -0.0683 0.2421 -0.3302 43196TIP3 H186162 8.863 0.018 2.758 0.0926 0.9049 -0.3444 43196TIP3 H286163 8.978 0.078 2.679 2.1326 -1.3000 0.8118 43197TIP3 OH286164 8.802 5.767 9.956 0.2542 -0.1538 -0.3714 43197TIP3 H186165 8.752 5.801 10.030 -0.1938 1.2355 -1.2824 43197TIP3 H286166 8.799 5.836 9.890 0.3402 -1.4891 -1.8494 43198TIP3 OH286167 10.861 6.986 2.169 -0.3668 0.2442 -1.1108 43198TIP3 H186168 10.819 6.939 2.241 -0.9570 0.9725 -0.9700 43198TIP3 H286169 10.926 6.924 2.135 -0.2188 -0.1777 -0.0894 43199TIP3 OH286170 3.245 2.479 3.196 -0.3722 0.4606 -0.1516 43199TIP3 H186171 3.151 2.493 3.187 -0.0858 2.4851 -0.5373 43199TIP3 H286172 3.261 2.479 3.290 -1.0043 -2.3198 0.0530 43200TIP3 OH286173 10.074 1.361 13.338 0.1865 -0.4107 -0.2221 43200TIP3 H186174 10.078 1.293 13.271 0.0967 -0.5117 -0.1260 43200TIP3 H286175 10.133 1.429 13.306 -1.1973 0.3339 -1.2788 43201TIP3 OH286176 10.290 4.142 4.433 -0.4426 0.7695 0.7173 43201TIP3 H186177 10.342 4.181 4.504 -0.2574 0.2283 0.8813 43201TIP3 H286178 10.255 4.061 4.470 0.5831 -0.1024 -0.1506 43202TIP3 OH286179 6.077 0.893 2.752 -0.0007 -0.2510 1.0496 43202TIP3 H186180 5.985 0.918 2.743 0.0012 -0.3229 0.8312 43202TIP3 H286181 6.095 0.837 2.677 0.6210 0.9338 0.2900 43203TIP3 OH286182 7.723 5.482 1.590 -0.5346 -0.0603 0.1285 43203TIP3 H186183 7.730 5.576 1.607 0.3016 -0.3546 1.6112 43203TIP3 H286184 7.630 5.463 1.597 -0.9171 0.9150 -1.7962 43204TIP3 OH286185 7.156 9.289 5.326 -0.2285 -0.5520 0.1991 43204TIP3 H186186 7.186 9.295 5.236 -0.2652 -1.4809 0.1107 43204TIP3 H286187 7.161 9.195 5.347 -1.4659 -0.5257 0.7323 43205TIP3 OH286188 10.669 7.614 1.824 0.4916 -0.5354 -0.5411 43205TIP3 H186189 10.643 7.544 1.883 0.1913 -1.4637 -1.7260 43205TIP3 H286190 10.696 7.686 1.881 -0.9503 -0.9491 0.7125 43206TIP3 OH286191 4.721 6.905 4.731 -0.4406 0.0138 -0.7033 43206TIP3 H186192 4.705 6.814 4.755 0.1419 -0.5141 -2.2111 43206TIP3 H286193 4.761 6.944 4.809 -0.5959 -1.0436 -0.0792 43207TIP3 OH286194 3.658 10.711 0.312 0.3392 -0.0178 -0.3973 43207TIP3 H186195 3.614 10.630 0.341 3.3961 -0.9331 2.3349 43207TIP3 H286196 3.598 10.781 0.338 -0.3390 -1.2457 1.6041 43208TIP3 OH286197 2.959 8.431 4.811 0.6397 -0.1704 -0.0376 43208TIP3 H186198 3.043 8.398 4.842 0.8885 -0.8919 -1.3742 43208TIP3 H286199 2.894 8.397 4.873 1.2763 -0.0870 0.6761 43209TIP3 OH286200 11.344 6.519 0.601 0.3284 -0.6929 0.5210 43209TIP3 H186201 11.379 6.579 0.667 1.1592 0.4121 -0.8885 43209TIP3 H286202 11.255 6.552 0.584 -0.1948 -1.4563 1.6102 43210TIP3 OH286203 3.928 7.430 9.675 0.4242 -0.6169 -0.1666 43210TIP3 H186204 3.977 7.501 9.716 1.5989 -2.2213 1.3966 43210TIP3 H286205 3.837 7.459 9.678 0.9078 1.0199 -0.0577 43211TIP3 OH286206 8.383 6.538 1.204 -0.1581 0.0005 -0.0043 43211TIP3 H186207 8.377 6.509 1.295 -1.2019 0.3124 0.0344 43211TIP3 H286208 8.468 6.504 1.174 1.1996 1.6485 1.7044 43212TIP3 OH286209 0.490 0.246 0.546 -0.3628 0.0215 0.0803 43212TIP3 H186210 0.521 0.205 0.627 -3.2875 -0.8917 0.8901 43212TIP3 H286211 0.555 0.222 0.480 0.5798 -1.7654 1.5544 43213TIP3 OH286212 11.273 3.827 2.966 0.1143 0.2150 0.1593 43213TIP3 H186213 11.257 3.921 2.975 -0.9961 0.0046 0.5246 43213TIP3 H286214 11.242 3.805 2.879 0.2659 0.1611 0.1182 43214TIP3 OH286215 5.572 8.379 10.177 -0.3383 -0.9699 0.1004 43214TIP3 H186216 5.592 8.379 10.084 0.2323 0.4192 0.1959 43214TIP3 H286217 5.511 8.306 10.189 0.5303 -1.9316 -1.1364 43215TIP3 OH286218 9.853 7.058 10.753 0.5367 0.2662 -0.8253 43215TIP3 H186219 9.840 6.965 10.735 0.1658 0.2909 -0.6964 43215TIP3 H286220 9.814 7.103 10.678 2.7978 0.2820 -2.0888 43216TIP3 OH286221 11.088 11.517 0.381 0.1076 -0.1522 -0.2024 43216TIP3 H186222 11.169 11.515 0.432 0.9692 -1.8089 -1.5207 43216TIP3 H286223 11.076 11.427 0.351 -1.6318 0.2846 -0.9707 43217TIP3 OH286224 11.198 3.033 0.535 -0.1758 -0.0431 -0.0103 43217TIP3 H186225 11.107 3.039 0.566 0.3906 2.2256 1.4445 43217TIP3 H286226 11.220 2.940 0.543 -2.1961 -0.5608 0.0676 43218TIP3 OH286227 9.181 1.609 5.230 0.1116 -0.4314 0.2455 43218TIP3 H186228 9.153 1.642 5.315 -0.9524 -1.0446 0.1433 43218TIP3 H286229 9.148 1.519 5.227 1.6438 -1.0203 -0.1070 43219TIP3 OH286230 10.656 11.106 0.939 0.5316 0.4174 0.0758 43219TIP3 H186231 10.657 11.202 0.934 -0.6510 0.5070 1.0058 43219TIP3 H286232 10.748 11.082 0.953 0.8226 1.4295 -0.0278 43220TIP3 OH286233 9.201 3.928 2.604 0.1167 -0.0392 -0.3007 43220TIP3 H186234 9.105 3.937 2.606 0.1901 0.5679 0.8557 43220TIP3 H286235 9.233 4.008 2.645 1.0804 -1.0201 0.8837 43221TIP3 OH286236 9.424 11.111 2.811 0.1549 -0.1697 0.2887 43221TIP3 H186237 9.390 11.143 2.894 -1.0701 -0.5269 -0.0552 43221TIP3 H286238 9.346 11.083 2.762 0.6563 1.4977 -1.6241 43222TIP3 OH286239 4.006 8.136 10.015 -0.4932 -0.5067 0.1487 43222TIP3 H186240 3.928 8.158 9.964 -0.4794 0.2357 0.4235 43222TIP3 H286241 4.056 8.077 9.959 -0.8344 -0.2952 -0.3864 43223TIP3 OH286242 5.229 7.441 10.919 0.2753 0.2056 -1.1652 43223TIP3 H186243 5.217 7.489 10.838 -1.0830 0.5177 -0.8082 43223TIP3 H286244 5.269 7.504 10.979 -1.7214 1.0555 -0.6224 43224TIP3 OH286245 7.838 10.372 4.692 0.0136 0.1011 -0.2780 43224TIP3 H186246 7.866 10.357 4.783 2.2285 1.9908 -0.5576 43224TIP3 H286247 7.900 10.322 4.639 -0.3922 0.1386 -0.7945 43225TIP3 OH286248 7.496 3.811 11.945 0.0164 -0.1113 0.1276 43225TIP3 H186249 7.506 3.869 12.020 0.6710 -0.7728 0.5687 43225TIP3 H286250 7.525 3.864 11.870 -1.9909 1.0326 0.0859 43226TIP3 OH286251 11.529 9.187 2.947 -0.2330 0.2647 -0.4897 43226TIP3 H186252 11.535 9.149 2.859 -0.1796 0.5937 -0.6318 43226TIP3 H286253 11.478 9.267 2.935 1.2542 1.2593 -0.5500 43227TIP3 OH286254 2.261 8.269 4.268 0.1486 -0.0071 -0.2102 43227TIP3 H186255 2.227 8.356 4.245 -1.0117 -0.9170 -2.2272 43227TIP3 H286256 2.184 8.222 4.302 0.5035 -0.6036 -0.2279 43228TIP3 OH286257 8.198 10.967 11.372 -0.0468 -0.4200 -0.2840 43228TIP3 H186258 8.204 10.893 11.312 2.3040 -0.4025 -0.1514 43228TIP3 H286259 8.254 11.035 11.333 -0.6688 0.6064 0.5427 43229TIP3 OH286260 5.059 1.947 2.889 0.3303 -0.2191 0.1812 43229TIP3 H186261 4.997 1.879 2.865 -0.9093 1.3182 -1.2209 43229TIP3 H286262 5.025 1.984 2.970 -1.1158 1.0918 -0.9378 43230TIP3 OH286263 2.958 10.257 1.438 -0.0550 -0.3740 -0.4181 43230TIP3 H186264 3.001 10.321 1.381 -0.8665 -0.1109 -0.7520 43230TIP3 H286265 2.937 10.307 1.517 0.0788 -0.4507 -0.3343 43231TIP3 OH286266 8.467 10.275 5.337 -0.3345 -0.0568 -0.5838 43231TIP3 H186267 8.531 10.340 5.365 -0.7904 -0.5468 1.8050 43231TIP3 H286268 8.383 10.322 5.336 -0.6317 -0.4977 0.9430 43232TIP3 OH286269 5.441 10.233 2.879 -0.1955 -0.0068 0.8403 43232TIP3 H186270 5.463 10.144 2.909 1.8112 0.6144 1.3792 43232TIP3 H286271 5.507 10.289 2.921 0.5939 1.3541 -1.9779 43233TIP3 OH286272 8.707 7.153 8.912 0.6544 0.4861 0.2575 43233TIP3 H186273 8.708 7.248 8.925 2.1331 0.5207 0.0874 43233TIP3 H286274 8.777 7.120 8.969 -1.0423 -0.7399 1.7755 43234TIP3 OH286275 0.061 3.217 1.590 0.0793 0.5783 -0.1487 43234TIP3 H186276 0.010 3.166 1.652 1.1179 -1.3084 -0.7377 43234TIP3 H286277 -0.001 3.241 1.521 -0.3920 -0.1346 0.0167 43235TIP3 OH286278 7.963 3.097 4.076 -0.1314 0.5290 0.2928 43235TIP3 H186279 7.887 3.153 4.064 0.5721 2.0113 2.2156 43235TIP3 H286280 7.929 3.008 4.064 -1.5788 1.2412 -1.4190 43236TIP3 OH286281 11.443 10.227 4.165 -0.3046 0.3985 -0.1311 43236TIP3 H186282 11.373 10.269 4.215 -2.5367 -0.3761 -2.4170 43236TIP3 H286283 11.472 10.294 4.103 -0.4824 0.0809 -0.5629 43237TIP3 OH286284 0.978 9.037 1.872 -0.4214 0.9037 -0.4432 43237TIP3 H186285 1.006 8.963 1.926 -3.1734 -0.2044 -0.3299 43237TIP3 H286286 1.050 9.051 1.811 1.5202 0.2585 1.5938 43238TIP3 OH286287 11.517 3.480 2.492 -0.4658 -0.2123 -0.6356 43238TIP3 H186288 11.491 3.421 2.562 0.2025 -0.8668 -0.9210 43238TIP3 H286289 11.605 3.450 2.467 0.8853 2.2359 0.7123 43239TIP3 OH286290 2.390 1.723 3.412 -0.3057 -0.4914 -0.7601 43239TIP3 H186291 2.410 1.809 3.449 -2.5902 -0.1073 -0.2711 43239TIP3 H286292 2.469 1.699 3.363 1.1177 1.0027 0.6596 43240TIP3 OH286293 1.336 3.200 1.855 -0.2689 0.3294 0.3323 43240TIP3 H186294 1.333 3.285 1.899 -0.6240 0.2558 0.4521 43240TIP3 H286295 1.354 3.137 1.925 -0.2152 0.2825 0.2769 43241TIP3 OH286296 3.804 11.527 2.478 0.4001 -0.1838 -0.1700 43241TIP3 H186297 3.771 11.569 2.557 0.6716 1.6891 -1.0076 43241TIP3 H286298 3.845 11.598 2.428 -0.8088 -1.0481 -2.5561 43242TIP3 OH286299 10.915 4.686 13.554 0.1530 0.4923 -0.8717 43242TIP3 H186300 10.866 4.611 13.520 0.4252 0.2439 -0.7235 43242TIP3 H286301 11.000 4.680 13.510 -0.8884 2.6263 -3.4807 43243TIP3 OH286302 0.929 4.792 1.468 0.1098 -0.3830 -0.2327 43243TIP3 H186303 0.958 4.761 1.554 -1.0131 -0.6000 0.0785 43243TIP3 H286304 0.963 4.882 1.463 -0.2590 -0.1824 0.6606 43244TIP3 OH286305 10.182 11.021 13.148 -1.0648 0.2100 -0.1706 43244TIP3 H186306 10.183 10.946 13.208 -1.1048 0.6692 0.4132 43244TIP3 H286307 10.125 10.994 13.076 -0.4136 -0.6400 -0.3839 43245TIP3 OH286308 3.257 10.381 0.365 -0.2478 -0.3235 -0.4878 43245TIP3 H186309 3.266 10.383 0.461 -1.1012 1.1685 -0.4124 43245TIP3 H286310 3.282 10.469 0.337 0.5418 -0.9060 -1.7226 43246TIP3 OH286311 1.289 3.523 1.311 0.4989 -0.6374 -0.2944 43246TIP3 H186312 1.279 3.580 1.387 -0.4517 0.0028 -0.8644 43246TIP3 H286313 1.249 3.440 1.337 -0.2044 -0.2852 -0.2303 43247TIP3 OH286314 11.421 4.080 2.990 -0.3423 -0.6581 -0.4259 43247TIP3 H186315 11.412 4.169 3.026 -1.4931 -1.7562 2.2975 43247TIP3 H286316 11.500 4.046 3.031 -0.1954 -1.0909 -1.0568 43248TIP3 OH286317 9.496 4.946 1.669 -0.1680 -0.3564 -0.4172 43248TIP3 H186318 9.426 5.009 1.652 -0.3058 0.5758 2.9879 43248TIP3 H286319 9.576 4.999 1.668 0.0923 -0.7545 -0.7673 43249TIP3 OH286320 10.445 11.521 0.613 0.0856 -0.1035 0.2169 43249TIP3 H186321 10.416 11.552 0.527 0.5253 -1.2032 -0.3464 43249TIP3 H286322 10.500 11.445 0.593 1.6621 0.6869 1.3669 43250TIP3 OH286323 7.666 6.002 1.367 -0.6930 0.5284 0.0498 43250TIP3 H186324 7.720 6.000 1.288 0.0206 -0.7852 0.5323 43250TIP3 H286325 7.686 6.087 1.407 0.9978 0.1007 0.1792 43251TIP3 OH286326 11.427 6.422 1.685 0.5381 -0.0423 0.3267 43251TIP3 H186327 11.422 6.335 1.727 -0.1063 -0.6028 -0.8621 43251TIP3 H286328 11.464 6.479 1.753 1.1225 -1.2759 1.0835 43252TIP3 OH286329 11.206 5.249 2.684 -0.0185 0.0606 -0.0363 43252TIP3 H186330 11.156 5.274 2.762 -0.2162 0.5884 -0.3247 43252TIP3 H286331 11.142 5.252 2.613 0.5193 1.2500 -0.4967 43253TIP3 OH286332 0.605 1.664 10.340 0.0854 0.4399 0.3603 43253TIP3 H186333 0.677 1.636 10.283 0.2936 -0.7684 1.1893 43253TIP3 H286334 0.644 1.672 10.427 -0.9491 -1.1345 1.0082 43254TIP3 OH286335 8.354 1.871 2.326 0.4755 -0.6647 -0.8324 43254TIP3 H186336 8.432 1.865 2.382 1.0300 0.4351 -1.4507 43254TIP3 H286337 8.334 1.780 2.304 -0.3436 -1.2395 1.8931 43255TIP3 OH286338 10.970 1.276 2.618 -0.1184 0.1146 0.2893 43255TIP3 H186339 10.886 1.307 2.652 -0.2233 -1.4667 1.6143 43255TIP3 H286340 10.970 1.303 2.527 -2.0429 0.2402 0.2772 43256TIP3 OH286341 8.603 1.818 1.956 -0.0145 -0.6009 0.3512 43256TIP3 H186342 8.590 1.729 1.922 1.3452 -0.6185 -0.1900 43256TIP3 H286343 8.663 1.859 1.894 -1.0439 0.9079 0.2811 43257TIP3 OH286344 0.774 10.243 4.803 0.4930 -0.2653 0.5531 43257TIP3 H186345 0.698 10.287 4.841 0.8314 0.4799 0.3886 43257TIP3 H286346 0.746 10.217 4.716 0.8221 1.1920 -0.0175 43258TIP3 OH286347 8.669 8.655 2.891 -0.0061 -0.2114 0.1202 43258TIP3 H186348 8.633 8.567 2.875 -0.5532 0.1340 -0.6432 43258TIP3 H286349 8.756 8.653 2.851 -0.5359 -0.0145 -1.0792 43259TIP3 OH286350 0.255 7.760 5.133 -0.2927 -0.1772 -0.1662 43259TIP3 H186351 0.256 7.833 5.071 -1.1877 -0.1077 -0.1173 43259TIP3 H286352 0.258 7.682 5.078 -0.3953 -0.1119 -0.2647 43260TIP3 OH286353 11.031 3.533 13.225 0.2040 -0.2333 -0.4311 43260TIP3 H186354 11.089 3.487 13.164 -0.5723 0.5095 -1.7733 43260TIP3 H286355 10.994 3.604 13.173 0.3016 1.0526 1.2134 43261TIP3 OH286356 11.496 9.419 3.532 0.0502 0.4024 0.0872 43261TIP3 H186357 11.539 9.409 3.618 -1.0814 -0.4720 0.5683 43261TIP3 H286358 11.519 9.507 3.504 -1.5816 1.6726 2.4486 43262TIP3 OH286359 4.238 9.426 4.180 -0.3056 -0.2634 -0.3122 43262TIP3 H186360 4.246 9.362 4.250 2.3636 -0.0202 -0.2828 43262TIP3 H286361 4.314 9.409 4.123 0.4955 2.7637 -0.3349 43263TIP3 OH286362 11.376 9.733 2.438 -0.1084 0.2296 0.2576 43263TIP3 H186363 11.319 9.766 2.369 0.3134 1.4778 0.4772 43263TIP3 H286364 11.438 9.676 2.393 0.3133 1.2145 -0.4608 43264TIP3 OH286365 3.629 0.190 2.273 0.1134 -0.0156 0.3382 43264TIP3 H186366 3.607 0.247 2.199 1.0395 1.2404 0.9841 43264TIP3 H286367 3.568 0.117 2.266 -0.1046 0.2825 -1.4195 43265TIP3 OH286368 5.178 9.672 2.651 -0.6858 0.3731 0.5020 43265TIP3 H186369 5.182 9.599 2.589 0.1830 0.9411 -0.1238 43265TIP3 H286370 5.101 9.722 2.624 -0.8350 0.1202 0.4526 43266TIP3 OH286371 11.298 3.104 10.676 0.3918 -0.1649 -0.2703 43266TIP3 H186372 11.327 3.095 10.767 -0.6883 0.0384 0.1130 43266TIP3 H286373 11.355 3.046 10.627 1.1213 -0.1384 0.5063 43267TIP3 OH286374 0.144 11.177 13.244 0.0550 0.5386 -0.6884 43267TIP3 H186375 0.049 11.184 13.249 -0.1010 -1.2729 -0.2289 43267TIP3 H286376 0.162 11.084 13.260 1.8446 0.6682 -1.6366 43268TIP3 OH286377 7.717 2.891 12.462 0.0807 0.1016 -0.2927 43268TIP3 H186378 7.654 2.903 12.392 -1.0219 -1.0180 0.4664 43268TIP3 H286379 7.728 2.796 12.468 0.7219 0.2200 0.5498 43269TIP3 OH286380 10.592 11.307 2.526 -0.3351 0.4047 -0.7865 43269TIP3 H186381 10.499 11.329 2.529 -0.2659 0.8997 -1.8458 43269TIP3 H286382 10.636 11.385 2.559 -0.3432 -0.5207 1.5982 43270TIP3 OH286383 8.270 1.061 3.167 -0.2080 -0.0874 -0.0411 43270TIP3 H186384 8.359 1.093 3.156 -0.3160 -0.0396 -0.7918 43270TIP3 H286385 8.275 1.002 3.243 0.6594 -0.8473 -0.6760 43271TIP3 OH286386 7.639 7.798 1.438 0.4241 0.3016 -0.4543 43271TIP3 H186387 7.698 7.763 1.505 -0.9795 0.6442 1.0120 43271TIP3 H286388 7.603 7.720 1.395 1.4008 0.0825 -0.9095 43272TIP3 OH286389 1.186 4.555 9.275 0.8637 0.2993 -0.2535 43272TIP3 H186390 1.200 4.489 9.343 -1.4261 -1.7500 -1.5648 43272TIP3 H286391 1.113 4.608 9.308 -1.3349 -1.6876 -1.5799 43273TIP3 OH286392 3.159 10.476 10.152 0.6786 0.0550 -0.3605 43273TIP3 H186393 3.147 10.449 10.244 -0.4408 -0.6951 -0.6950 43273TIP3 H286394 3.252 10.464 10.135 0.8514 -0.0477 0.6072 43274TIP3 OH286395 3.220 9.560 0.100 -0.0158 0.5716 -0.0516 43274TIP3 H186396 3.279 9.534 0.171 -1.2681 -1.5533 0.2965 43274TIP3 H286397 3.185 9.477 0.067 -2.1870 1.7168 -0.7770 43275TIP3 OH286398 10.367 2.227 2.003 -0.7244 0.5531 0.0976 43275TIP3 H186399 10.353 2.318 2.030 0.7354 0.3275 1.8750 43275TIP3 H286400 10.319 2.218 1.921 -2.5445 2.3540 0.8928 43276TIP3 OH286401 3.648 0.217 12.222 0.3250 0.1573 -0.1709 43276TIP3 H186402 3.732 0.255 12.247 0.9024 -0.6075 -0.8766 43276TIP3 H286403 3.586 0.250 12.286 1.0891 1.0654 0.1123 43277TIP3 OH286404 2.117 6.168 2.991 0.1384 -0.2630 -0.3530 43277TIP3 H186405 2.088 6.182 2.900 1.2421 -0.8298 -0.8143 43277TIP3 H286406 2.212 6.183 2.988 0.3631 -1.4049 0.4597 43278TIP3 OH286407 9.344 10.245 3.227 -0.2805 0.1876 -0.1307 43278TIP3 H186408 9.417 10.185 3.242 -1.7367 -1.5895 0.3587 43278TIP3 H286409 9.267 10.188 3.229 -1.8073 2.1779 0.8222 43279TIP3 OH286410 7.919 6.006 4.413 -0.1057 -0.4128 0.5429 43279TIP3 H186411 7.958 5.970 4.492 -0.1714 -1.0627 0.2838 43279TIP3 H286412 7.828 6.022 4.436 -0.1225 -0.5908 0.6001 43280TIP3 OH286413 2.155 8.533 3.904 0.4831 -0.0664 0.2189 43280TIP3 H186414 2.099 8.599 3.945 1.8483 -0.3438 2.6921 43280TIP3 H286415 2.135 8.540 3.811 -2.2259 1.1550 0.7831 43281TIP3 OH286416 10.325 3.186 12.361 0.0389 -0.1882 -0.3794 43281TIP3 H186417 10.303 3.205 12.452 -2.1993 2.5199 -1.3435 43281TIP3 H286418 10.275 3.106 12.340 -0.4170 -0.1139 0.4152 43282TIP3 OH286419 3.418 9.799 3.276 -0.2928 -0.0225 0.5029 43282TIP3 H186420 3.462 9.721 3.242 -3.8450 -1.7641 -0.6774 43282TIP3 H286421 3.459 9.872 3.230 0.3493 -1.6107 -1.6264 43283TIP3 OH286422 1.016 8.949 4.458 0.2791 0.3161 0.5110 43283TIP3 H186423 0.972 9.026 4.421 0.7467 -0.6281 -2.2539 43283TIP3 H286424 0.945 8.894 4.491 -0.2054 1.0264 0.6809 43284TIP3 OH286425 6.251 1.119 3.524 0.1426 0.4612 0.4403 43284TIP3 H186426 6.301 1.071 3.591 0.2102 0.8061 0.6387 43284TIP3 H286427 6.278 1.079 3.441 -0.0676 -0.0879 0.6272 43285TIP3 OH286428 9.326 9.296 13.572 0.2514 -0.3970 -0.0593 43285TIP3 H186429 9.414 9.304 13.536 0.4477 -1.5246 0.1107 43285TIP3 H286430 9.289 9.384 13.568 0.9576 -0.1383 -1.2371 43286TIP3 OH286431 6.043 0.900 3.567 -0.3010 0.3944 0.1163 43286TIP3 H186432 6.117 0.945 3.526 0.8492 0.6396 2.3489 43286TIP3 H286433 5.980 0.970 3.585 0.4785 0.7829 1.4423 43287TIP3 OH286434 6.951 2.255 11.554 -0.1188 -0.3126 0.1297 43287TIP3 H186435 6.884 2.227 11.491 -2.3538 2.0493 1.2530 43287TIP3 H286436 6.964 2.348 11.535 -0.5250 0.3532 2.7597 43288TIP3 OH286437 9.332 1.328 4.120 0.1430 0.2199 -0.1423 43288TIP3 H186438 9.328 1.234 4.101 -0.2426 -0.2092 1.8793 43288TIP3 H286439 9.366 1.367 4.039 -1.2053 -1.4537 -1.6153 43289TIP3 OH286440 0.701 10.205 3.730 -0.8376 -0.2669 0.5157 43289TIP3 H186441 0.694 10.195 3.825 -0.0528 -0.8864 0.5164 43289TIP3 H286442 0.702 10.300 3.716 -0.1123 -0.1609 1.2021 43290TIP3 OH286443 1.327 10.426 0.179 0.0441 -0.6091 0.1033 43290TIP3 H186444 1.420 10.425 0.155 0.3674 0.1253 1.2546 43290TIP3 H286445 1.293 10.504 0.136 1.1684 2.1313 3.7125 43291TIP3 OH286446 2.367 10.263 9.608 -0.2550 -0.0587 -0.6242 43291TIP3 H186447 2.304 10.206 9.652 -0.1944 0.0971 -0.3326 43291TIP3 H286448 2.356 10.244 9.515 -0.8410 0.0775 -0.5861 43292TIP3 OH286449 1.698 6.924 5.373 0.2289 -0.0066 0.0170 43292TIP3 H186450 1.657 6.946 5.289 -0.2480 -0.2257 0.1893 43292TIP3 H286451 1.644 6.968 5.438 0.4850 0.0046 0.2217 43293TIP3 OH286452 2.078 8.928 2.352 -0.3785 0.5888 -0.1726 43293TIP3 H186453 2.117 9.012 2.329 1.1697 -0.1458 -0.3779 43293TIP3 H286454 2.064 8.884 2.268 -0.8032 0.4771 -0.0472 43294TIP3 OH286455 9.749 5.501 0.641 -0.4518 -0.3526 -0.8419 43294TIP3 H186456 9.683 5.442 0.677 -0.0040 0.3611 1.3762 43294TIP3 H286457 9.730 5.585 0.684 0.4502 0.4684 -1.9990 43295TIP3 OH286458 8.921 9.969 11.374 0.1784 -0.4805 -0.6086 43295TIP3 H186459 8.930 10.050 11.424 0.4508 -0.9357 0.1098 43295TIP3 H286460 8.970 9.984 11.293 -1.3212 0.7209 -1.3211 43296TIP3 OH286461 2.061 8.798 2.089 -0.2738 -0.6374 -0.0996 43296TIP3 H186462 2.104 8.794 2.004 1.5908 0.0620 0.7561 43296TIP3 H286463 1.985 8.739 2.080 0.4668 -1.4066 -1.8882 43297TIP3 OH286464 4.621 9.038 1.301 -0.4060 -0.5518 0.3686 43297TIP3 H186465 4.586 8.949 1.297 0.3102 -0.8669 0.9058 43297TIP3 H286466 4.680 9.044 1.226 -0.6616 -0.4321 0.1743 43298TIP3 OH286467 1.710 9.333 2.369 -0.5203 -0.8056 -0.3904 43298TIP3 H186468 1.747 9.287 2.294 0.1882 0.2652 -0.7308 43298TIP3 H286469 1.786 9.353 2.424 -0.8601 -0.3641 -0.0733 43299TIP3 OH286470 3.496 4.910 1.215 0.2193 -0.0728 0.2983 43299TIP3 H186471 3.523 4.981 1.274 -0.6739 0.8143 -0.3283 43299TIP3 H286472 3.473 4.954 1.133 0.4079 -1.1779 -0.3682 43300TIP3 OH286473 4.914 7.656 9.556 0.1961 -0.1502 -0.0167 43300TIP3 H186474 4.915 7.665 9.460 0.3407 0.3609 0.0314 43300TIP3 H286475 4.898 7.563 9.570 -0.3086 -0.1511 -0.5375 43301TIP3 OH286476 2.264 0.535 3.076 0.0647 0.0688 -0.9657 43301TIP3 H186477 2.230 0.525 2.987 -0.1592 1.4884 -1.0686 43301TIP3 H286478 2.194 0.580 3.124 -0.0207 -1.1355 0.0766 43302TIP3 OH286479 8.513 11.031 1.452 -0.5391 -0.4131 0.4569 43302TIP3 H186480 8.520 11.053 1.545 -2.6685 -1.6306 0.9834 43302TIP3 H286481 8.435 11.079 1.422 -0.9779 -1.4876 -0.1891 43303TIP3 OH286482 10.773 8.966 0.344 -0.4246 -0.7103 0.7106 43303TIP3 H186483 10.780 8.920 0.427 1.1521 -2.4463 -0.3292 43303TIP3 H286484 10.761 8.897 0.279 -0.6544 0.5390 -0.6283 43304TIP3 OH286485 1.934 0.125 13.069 0.1247 0.3242 -0.2994 43304TIP3 H186486 1.857 0.131 13.124 -1.2388 1.5716 -2.1864 43304TIP3 H286487 2.002 0.091 13.126 -1.9996 -1.6629 1.2390 43305TIP3 OH286488 2.735 9.416 0.378 -0.1426 -0.8848 -1.1947 43305TIP3 H186489 2.671 9.346 0.389 -1.0707 -0.0650 -1.3015 43305TIP3 H286490 2.743 9.454 0.466 -0.9693 -0.0010 -1.4856 43306TIP3 OH286491 1.236 7.777 2.514 -0.2465 0.1887 0.7224 43306TIP3 H186492 1.267 7.687 2.499 -1.6411 -0.4409 1.3916 43306TIP3 H286493 1.295 7.812 2.580 0.7611 0.0375 -0.0734 43307TIP3 OH286494 0.688 0.313 12.974 0.2575 -0.2648 0.4111 43307TIP3 H186495 0.625 0.241 12.975 -1.3491 1.0303 -1.1130 43307TIP3 H286496 0.735 0.305 13.057 0.1378 -3.0240 0.2915 43308TIP3 OH286497 7.133 11.641 10.938 -0.2611 -0.7084 -0.3721 43308TIP3 H186498 7.212 11.609 10.982 0.3802 -1.9157 -2.2796 43308TIP3 H286499 7.070 11.569 10.946 -0.9844 -0.0064 0.5635 43309TIP3 OH286500 8.356 9.666 4.108 0.0113 0.4634 0.1251 43309TIP3 H186501 8.425 9.693 4.167 -0.4218 1.3551 0.2401 43309TIP3 H286502 8.293 9.738 4.109 -0.3115 0.2259 -0.9335 43310TIP3 OH286503 4.045 10.583 3.545 -0.0099 -0.1018 0.5114 43310TIP3 H186504 4.077 10.673 3.541 -1.1360 0.2726 -1.4515 43310TIP3 H286505 4.124 10.529 3.540 0.5569 0.7984 -0.6524 43311TIP3 OH286506 8.356 7.940 2.268 0.6172 0.0978 -0.1745 43311TIP3 H186507 8.356 7.853 2.308 0.3923 0.4275 0.5666 43311TIP3 H286508 8.264 7.967 2.270 0.8077 0.7097 0.4026 43312TIP3 OH286509 0.984 1.045 0.814 0.2382 -0.1101 -0.4422 43312TIP3 H186510 0.901 1.035 0.860 0.2161 -0.2985 -0.5217 43312TIP3 H286511 1.030 1.113 0.863 -0.7650 1.4314 -1.5559 43313TIP3 OH286512 2.852 10.348 0.521 -0.7365 0.0454 -0.0503 43313TIP3 H186513 2.931 10.311 0.561 0.0130 2.2834 0.7107 43313TIP3 H286514 2.822 10.280 0.461 2.3373 -0.5754 -1.1027 43314TIP3 OH286515 0.227 1.395 4.309 -0.2641 0.6066 -0.0751 43314TIP3 H186516 0.297 1.409 4.372 0.1142 -0.4465 -0.2336 43314TIP3 H286517 0.271 1.354 4.234 -1.1754 -0.8953 0.1826 43315TIP3 OH286518 4.875 2.089 1.546 -0.2818 -0.0124 -0.5700 43315TIP3 H186519 4.850 2.181 1.536 1.4204 0.4740 -0.5934 43315TIP3 H286520 4.792 2.042 1.548 -1.1718 1.4785 -0.9897 43316TIP3 OH286521 6.623 11.457 4.781 -0.2857 0.4015 -0.4820 43316TIP3 H186522 6.565 11.413 4.719 -2.0302 2.4113 -0.4090 43316TIP3 H286523 6.711 11.445 4.746 -0.9433 -0.9341 -1.7680 43317TIP3 OH286524 3.838 9.800 3.337 0.1945 0.0796 0.5758 43317TIP3 H186525 3.896 9.761 3.401 1.2350 -0.0146 -0.3882 43317TIP3 H286526 3.794 9.725 3.296 -0.8359 0.1627 1.4798 43318TIP3 OH286527 1.797 10.071 0.297 -0.3019 0.0097 0.0308 43318TIP3 H186528 1.849 10.113 0.365 0.2331 0.0961 -0.4226 43318TIP3 H286529 1.861 10.022 0.245 -0.5506 0.7385 -1.0029 43319TIP3 OH286530 1.217 0.702 3.460 -0.1562 -0.0529 0.2091 43319TIP3 H186531 1.132 0.677 3.496 -1.2137 -0.2060 -2.2202 43319TIP3 H286532 1.209 0.688 3.366 2.1939 1.0144 -0.2358 43320TIP3 OH286533 8.718 2.995 1.651 0.7086 0.4134 0.2326 43320TIP3 H186534 8.659 2.990 1.576 0.1771 -1.0176 0.7129 43320TIP3 H286535 8.768 3.075 1.636 1.6933 -0.5871 -2.4351 43321TIP3 OH286536 7.533 0.728 1.465 0.2532 0.1607 0.0664 43321TIP3 H186537 7.533 0.725 1.370 -2.5294 0.1110 -0.0152 43321TIP3 H286538 7.533 0.636 1.492 1.7585 0.1628 0.2026 43322TIP3 OH286539 7.613 5.834 3.650 0.2797 -0.3940 0.3217 43322TIP3 H186540 7.656 5.789 3.723 -1.2982 0.1377 1.6322 43322TIP3 H286541 7.599 5.923 3.681 -2.4652 -0.7384 0.3423 43323TIP3 OH286542 11.290 0.181 4.076 -0.0888 0.3380 0.2200 43323TIP3 H186543 11.248 0.120 4.137 -0.3655 0.5829 0.2780 43323TIP3 H286544 11.217 0.220 4.027 0.1621 -0.2581 -0.6541 43324TIP3 OH286545 1.951 10.833 4.512 -0.0555 -0.3162 -0.8017 43324TIP3 H186546 1.928 10.743 4.533 2.3873 -0.6041 1.1895 43324TIP3 H286547 1.873 10.884 4.534 0.2501 -1.3552 3.8579 43325TIP3 OH286548 11.662 0.349 10.763 0.2456 0.4375 -0.3816 43325TIP3 H186549 11.605 0.323 10.691 -0.7429 -0.0359 0.5394 43325TIP3 H286550 11.603 0.359 10.838 1.5731 -2.3425 1.2067 43326TIP3 OH286551 9.472 10.863 9.521 -0.1610 -0.2103 -0.3401 43326TIP3 H186552 9.498 10.776 9.550 -2.2137 -0.6397 0.3426 43326TIP3 H286553 9.377 10.861 9.520 -0.2495 1.8029 -1.0540 43327TIP3 OH286554 10.408 0.062 4.173 0.3796 0.6938 0.1590 43327TIP3 H186555 10.335 0.011 4.208 1.5345 0.2243 1.9945 43327TIP3 H286556 10.392 0.064 4.079 -1.5261 -0.1308 0.4157 43328TIP3 OH286557 3.955 9.139 3.611 0.3074 -0.1234 -0.0112 43328TIP3 H186558 3.982 9.055 3.574 -0.3016 -1.2165 1.8957 43328TIP3 H286559 4.037 9.184 3.630 0.6444 -0.4098 -0.7431 43329TIP3 OH286560 6.261 10.014 12.856 -0.1141 0.5498 0.2788 43329TIP3 H186561 6.257 10.108 12.838 -0.6993 0.3474 -0.7632 43329TIP3 H286562 6.170 9.984 12.851 0.0859 -0.1081 0.3766 43330TIP3 OH286563 5.469 8.346 12.304 -0.0850 -0.6013 -0.1788 43330TIP3 H186564 5.425 8.402 12.241 1.8243 0.5315 -0.5934 43330TIP3 H286565 5.561 8.345 12.276 0.6751 -0.7451 2.0755 43331TIP3 OH286566 9.944 3.382 4.274 0.7577 -0.1959 -0.0327 43331TIP3 H186567 9.929 3.372 4.368 -0.0298 -1.7370 -0.2861 43331TIP3 H286568 9.856 3.397 4.238 1.1110 0.8547 -0.4867 43332TIP3 OH286569 7.418 0.136 3.520 -0.0196 0.3952 0.0453 43332TIP3 H186570 7.404 0.079 3.444 -1.0536 1.6679 -0.7722 43332TIP3 H286571 7.512 0.154 3.520 -0.0841 0.8777 -1.3527 43333TIP3 OH286572 5.985 0.287 4.283 -0.1460 0.0840 0.8855 43333TIP3 H186573 6.055 0.335 4.328 0.5610 -0.4411 0.3720 43333TIP3 H286574 5.956 0.222 4.346 1.1306 -0.9277 0.4587 43334TIP3 OH286575 0.508 8.055 4.609 0.2355 0.0313 -0.4722 43334TIP3 H186576 0.577 8.081 4.670 0.2811 -1.4807 0.1631 43334TIP3 H286577 0.434 8.111 4.631 0.1583 -0.6701 1.2083 43335TIP3 OH286578 3.865 2.394 4.506 -0.3841 -0.2995 0.0162 43335TIP3 H186579 3.953 2.423 4.529 0.0866 -1.7110 0.1059 43335TIP3 H286580 3.831 2.463 4.449 1.3191 -0.3706 -1.1704 43336TIP3 OH286581 5.846 1.211 3.404 -0.3639 -0.4122 -0.3666 43336TIP3 H186582 5.895 1.174 3.477 1.3457 -0.0986 -1.3150 43336TIP3 H286583 5.805 1.290 3.440 1.9513 0.7774 -0.1182 43337TIP3 OH286584 6.820 9.955 4.717 -0.2205 0.0355 0.5784 43337TIP3 H186585 6.897 9.979 4.769 -0.5081 0.0029 1.0220 43337TIP3 H286586 6.808 10.029 4.657 -1.7929 1.6492 2.7076 43338TIP3 OH286587 8.264 8.309 3.310 -0.0155 -0.3386 -0.0313 43338TIP3 H186588 8.221 8.234 3.270 0.6607 0.3005 -2.0737 43338TIP3 H286589 8.208 8.384 3.288 0.2434 0.0041 0.4419 43339TIP3 OH286590 4.352 11.437 4.875 0.2618 -0.1245 -0.2183 43339TIP3 H186591 4.286 11.503 4.894 -0.6790 -0.9758 -0.4517 43339TIP3 H286592 4.436 11.484 4.880 -0.4354 1.3279 -1.4143 43340TIP3 OH286593 9.757 10.694 2.959 0.3545 0.6288 0.0476 43340TIP3 H186594 9.708 10.692 2.877 1.4931 -0.9438 -0.6542 43340TIP3 H286595 9.707 10.753 3.016 -3.4175 -2.2174 0.0651 43341TIP3 OH286596 10.650 10.500 3.757 -0.4001 0.2668 0.0526 43341TIP3 H186597 10.635 10.419 3.805 0.5575 0.0875 0.0576 43341TIP3 H286598 10.564 10.521 3.719 -0.2366 -1.8724 -1.7149 43342TIP3 OH286599 2.749 2.835 3.599 -0.2096 0.0582 -0.4059 43342TIP3 H186600 2.770 2.842 3.506 1.1467 -0.4710 -0.1670 43342TIP3 H286601 2.826 2.869 3.644 -0.9774 0.6177 0.5333 43343TIP3 OH286602 4.705 6.554 2.369 0.5229 -0.2614 -0.3012 43343TIP3 H186603 4.726 6.584 2.458 -1.1388 3.0522 -0.8376 43343TIP3 H286604 4.611 6.539 2.371 0.2236 1.1713 -1.7588 43344TIP3 OH286605 10.948 5.030 11.498 -0.1794 -0.0814 0.2605 43344TIP3 H186606 10.853 5.017 11.508 0.0224 -0.8461 1.5046 43344TIP3 H286607 10.958 5.124 11.483 -1.2321 -0.2184 -1.5145 43345TIP3 OH286608 11.563 10.668 4.229 0.2637 0.0493 0.5169 43345TIP3 H186609 11.515 10.750 4.228 1.5515 0.8387 0.3118 43345TIP3 H286610 11.538 10.626 4.311 -0.2389 0.7481 0.7345 43346TIP3 OH286611 3.674 7.840 2.906 0.2248 -0.1400 -0.1165 43346TIP3 H186612 3.609 7.853 2.976 1.1936 1.2032 0.6029 43346TIP3 H286613 3.623 7.846 2.825 -0.7567 -0.5284 0.4462 43347TIP3 OH286614 4.427 5.329 11.887 -0.2107 0.2333 -0.0256 43347TIP3 H186615 4.434 5.241 11.923 0.4656 1.0007 1.8482 43347TIP3 H286616 4.465 5.386 11.955 1.4172 1.7641 -2.0807 43348TIP3 OH286617 3.963 11.313 2.570 -0.6643 0.1519 0.3067 43348TIP3 H186618 3.898 11.275 2.630 -0.3997 0.4396 0.7797 43348TIP3 H286619 3.913 11.373 2.514 -0.8738 0.0493 0.3826 43349TIP3 OH286620 0.642 6.811 2.371 0.9676 0.0692 0.5544 43349TIP3 H186621 0.659 6.738 2.311 -0.4203 0.9589 -1.0013 43349TIP3 H286622 0.583 6.774 2.437 1.1732 -0.5077 0.4237 43350TIP3 OH286623 2.055 9.084 2.794 0.0137 -0.3644 -0.0783 43350TIP3 H186624 2.082 9.004 2.749 1.0360 -1.2667 2.0154 43350TIP3 H286625 2.045 9.058 2.885 -2.6219 1.2481 0.1843 43351TIP3 OH286626 0.277 9.348 0.521 0.1135 -0.5347 -0.7385 43351TIP3 H186627 0.276 9.438 0.489 1.9646 0.0168 0.6111 43351TIP3 H286628 0.354 9.343 0.577 0.8897 -3.3650 -1.8740 43352TIP3 OH286629 2.351 9.608 4.638 -0.1968 -0.1467 -0.2503 43352TIP3 H186630 2.411 9.682 4.635 -0.5197 0.2431 1.4607 43352TIP3 H286631 2.362 9.573 4.727 -3.1504 0.5069 0.4717 43353TIP3 OH286632 0.389 0.423 4.121 0.1074 -0.0108 0.0181 43353TIP3 H186633 0.436 0.350 4.081 -1.1193 -0.5926 -0.4221 43353TIP3 H286634 0.389 0.403 4.215 0.9960 0.1588 0.0575 43354TIP3 OH286635 10.117 2.667 12.113 -0.1569 0.2163 0.5596 43354TIP3 H186636 10.205 2.680 12.147 -0.3021 -0.7281 1.3359 43354TIP3 H286637 10.119 2.706 12.025 1.1116 -0.0838 0.4361 43355TIP3 OH286638 1.323 0.164 2.640 -0.0496 -0.0845 0.1249 43355TIP3 H186639 1.247 0.108 2.654 -0.3733 0.6368 1.4390 43355TIP3 H286640 1.327 0.219 2.719 0.4089 1.5522 -0.9932 43356TIP3 OH286641 7.280 1.525 3.813 -0.1358 -0.0500 0.3436 43356TIP3 H186642 7.341 1.482 3.873 -1.1136 -0.4167 1.0919 43356TIP3 H286643 7.202 1.470 3.813 -0.1851 -0.0380 -1.2441 43357TIP3 OH286644 0.765 11.066 3.318 0.3890 -0.0489 -0.3224 43357TIP3 H186645 0.840 11.126 3.321 -0.6594 1.4489 -1.8482 43357TIP3 H286646 0.798 10.989 3.272 2.2810 -1.6148 3.2516 43358TIP3 OH286647 3.912 0.452 9.735 -0.0779 -0.2821 -0.0683 43358TIP3 H186648 3.934 0.383 9.797 -0.3079 -0.5190 -0.2456 43358TIP3 H286649 3.861 0.515 9.786 1.5841 0.6396 0.5293 43359TIP3 OH286650 2.035 10.042 3.200 0.0555 -0.2012 -0.3607 43359TIP3 H186651 2.039 9.989 3.279 0.0577 -0.8028 -0.7573 43359TIP3 H286652 1.943 10.067 3.192 0.0072 -0.3683 -0.3172 43360TIP3 OH286653 2.225 1.961 4.771 -0.0904 -0.0215 -0.5529 43360TIP3 H186654 2.199 1.870 4.785 0.5652 0.0132 1.1732 43360TIP3 H286655 2.142 2.009 4.766 -0.4731 -0.3193 1.7979 43361TIP3 OH286656 0.755 11.502 12.223 0.2617 -0.0886 -0.0202 43361TIP3 H186657 0.661 11.491 12.241 0.4287 1.1218 1.8956 43361TIP3 H286658 0.772 11.594 12.243 2.0337 -0.4992 0.5060 43362TIP3 OH286659 1.810 8.216 3.528 -0.4335 -0.2819 0.2132 43362TIP3 H186660 1.718 8.240 3.540 -1.0081 -2.0944 -0.2024 43362TIP3 H286661 1.832 8.168 3.608 -0.0213 -0.3386 0.0649 43363TIP3 OH286662 7.167 1.882 12.956 -0.6434 0.2358 -0.0079 43363TIP3 H186663 7.074 1.885 12.975 -1.8059 1.0113 -4.5638 43363TIP3 H286664 7.191 1.974 12.942 0.6416 -0.0137 0.4482 43364TIP3 OH286665 8.732 2.523 1.983 -0.1257 -1.0034 0.0530 43364TIP3 H186666 8.806 2.526 2.044 -0.9583 -2.3168 1.1932 43364TIP3 H286667 8.677 2.451 2.015 -1.2962 -0.8401 -1.4643 43365TIP3 OH286668 3.210 0.491 0.209 0.2952 -0.2798 0.1206 43365TIP3 H186669 3.144 0.456 0.150 -0.7793 0.6967 0.6906 43365TIP3 H286670 3.194 0.586 0.210 -0.1289 -0.3158 2.3966 43366TIP3 OH286671 10.409 5.511 11.917 0.1726 -0.3654 0.3049 43366TIP3 H186672 10.391 5.568 11.842 0.5495 -1.5370 -0.7052 43366TIP3 H286673 10.348 5.541 11.984 -0.5668 0.3603 -0.6490 43367TIP3 OH286674 9.428 7.090 3.225 -0.0745 -0.4752 -0.3090 43367TIP3 H186675 9.469 7.005 3.242 0.2019 -0.0968 1.0818 43367TIP3 H286676 9.429 7.134 3.310 -0.8697 0.6405 -0.8535 43368TIP3 OH286677 6.328 6.813 13.593 0.2963 0.2298 0.5521 43368TIP3 H186678 6.324 6.891 13.648 -0.1257 0.1061 0.7029 43368TIP3 H286679 6.333 6.847 13.504 -1.1505 0.4528 0.5238 43369TIP3 OH286680 1.132 10.287 1.188 0.4378 0.3033 0.1341 43369TIP3 H186681 1.145 10.267 1.095 -2.1585 0.3111 -0.3039 43369TIP3 H286682 1.099 10.377 1.188 -2.8116 -0.7598 0.6585 43370TIP3 OH286683 1.223 7.531 1.815 0.2620 -0.3701 0.0634 43370TIP3 H186684 1.253 7.621 1.802 0.8393 -0.5906 -0.1632 43370TIP3 H286685 1.140 7.527 1.769 -1.1353 0.7935 2.2980 43371TIP3 OH286686 11.538 2.338 4.808 -0.5834 0.4065 -0.0444 43371TIP3 H186687 11.500 2.424 4.790 -0.5662 0.2843 -0.6693 43371TIP3 H286688 11.632 2.349 4.793 -0.6518 0.1321 -0.6735 43372TIP3 OH286689 4.030 10.934 4.542 0.4203 -0.1241 -0.5622 43372TIP3 H186690 3.983 10.852 4.524 0.0721 -0.0148 -0.1707 43372TIP3 H286691 4.098 10.909 4.605 0.5953 -0.1967 -0.7802 43373TIP3 OH286692 1.258 5.676 11.687 -0.0499 0.3201 -0.1059 43373TIP3 H186693 1.271 5.606 11.751 0.1574 0.0384 -0.4536 43373TIP3 H286694 1.234 5.630 11.606 -0.6852 0.6915 -0.1404 43374TIP3 OH286695 1.280 8.691 4.491 0.1736 -0.1191 0.0771 43374TIP3 H186696 1.228 8.615 4.465 -0.1656 0.2950 -0.4762 43374TIP3 H286697 1.326 8.663 4.570 -0.2498 -0.7682 0.0979 43375TIP3 OH286698 10.155 0.052 4.273 0.1742 0.0931 0.2504 43375TIP3 H186699 10.107 -0.030 4.287 0.3267 -0.0504 -0.0491 43375TIP3 H286700 10.090 0.121 4.287 -0.7538 -0.1233 -2.3806 43376TIP3 OH286701 10.730 1.880 0.625 -0.1695 -0.3557 0.2430 43376TIP3 H186702 10.730 1.802 0.680 -0.5970 -0.6313 -0.1441 43376TIP3 H286703 10.799 1.935 0.662 0.0098 -0.8331 0.6301 43377TIP3 OH286704 1.204 8.830 1.666 -0.1360 0.6252 0.5528 43377TIP3 H186705 1.180 8.739 1.653 0.1141 0.5430 0.6554 43377TIP3 H286706 1.129 8.880 1.635 0.5450 0.4558 -1.5273 43378TIP3 OH286707 3.782 0.325 13.177 -0.2563 0.4066 -0.5855 43378TIP3 H186708 3.851 0.314 13.113 -0.6338 -0.5963 -0.8313 43378TIP3 H286709 3.806 0.268 13.250 -0.0176 1.2594 0.0143 43379TIP3 OH286710 6.352 9.502 3.511 -0.1165 0.4900 -0.7843 43379TIP3 H186711 6.265 9.536 3.534 0.3381 1.4129 -0.3540 43379TIP3 H286712 6.408 9.533 3.582 0.7151 0.5972 -1.4785 43380TIP3 OH286713 1.813 10.642 3.463 -0.6685 0.5519 0.3005 43380TIP3 H186714 1.733 10.625 3.413 0.1066 -1.3885 -0.3595 43380TIP3 H286715 1.833 10.559 3.504 1.0047 1.0183 0.4868 43381TIP3 OH286716 3.609 1.956 9.670 0.6621 -0.8678 0.0026 43381TIP3 H186717 3.672 1.893 9.636 -0.9242 -2.1174 -0.7525 43381TIP3 H286718 3.606 2.024 9.603 1.6056 -0.4972 0.3189 43382TIP3 OH286719 2.508 10.007 4.192 -0.4025 0.3270 0.5735 43382TIP3 H186720 2.434 10.037 4.139 1.0755 -0.5150 -2.1415 43382TIP3 H286721 2.511 9.913 4.178 1.9070 0.4917 -0.4835 43383TIP3 OH286722 2.009 10.920 1.738 0.1320 0.0926 0.1583 43383TIP3 H186723 1.954 10.850 1.772 -0.0681 -0.6739 -1.6336 43383TIP3 H286724 1.949 10.973 1.684 1.0187 -0.5117 -1.4819 43384TIP3 OH286725 5.323 7.773 0.118 -0.0255 1.0457 0.1388 43384TIP3 H186726 5.321 7.848 0.058 1.6688 1.5326 0.6268 43384TIP3 H286727 5.409 7.734 0.105 1.3692 2.4849 3.6875 43385TIP3 OH286728 3.205 0.855 2.899 0.7561 -0.1513 0.8786 43385TIP3 H186729 3.286 0.888 2.859 -0.7206 1.8968 -0.6430 43385TIP3 H286730 3.234 0.785 2.957 3.1940 -2.7182 -2.9942 43386TIP3 OH286731 3.584 5.492 3.335 0.5015 0.5365 -0.4563 43386TIP3 H186732 3.557 5.414 3.285 0.5486 0.4573 -0.3591 43386TIP3 H286733 3.610 5.457 3.420 -0.4242 0.7733 -0.0745 43387TIP3 OH286734 8.125 0.406 0.576 0.2301 0.1766 0.1069 43387TIP3 H186735 8.199 0.352 0.602 0.1220 0.1158 0.2935 43387TIP3 H286736 8.094 0.367 0.494 1.6784 1.4390 -1.1122 43388TIP3 OH286737 0.866 4.411 2.212 0.6117 -0.2450 -0.0208 43388TIP3 H186738 0.840 4.330 2.256 0.3231 -0.4634 -0.5820 43388TIP3 H286739 0.872 4.475 2.282 0.9737 -0.7805 0.4479 43389TIP3 OH286740 1.812 3.622 3.271 -0.7237 0.5572 0.1656 43389TIP3 H186741 1.889 3.668 3.237 1.0900 -1.4344 1.3001 43389TIP3 H286742 1.753 3.616 3.196 0.7919 1.0454 -1.1301 43390TIP3 OH286743 1.674 0.467 4.366 0.4860 -0.1011 -0.0582 43390TIP3 H186744 1.693 0.549 4.321 -0.9080 1.1480 1.4998 43390TIP3 H286745 1.760 0.426 4.379 1.0346 0.0761 -2.6203 43391TIP3 OH286746 1.964 9.924 1.503 0.0212 0.2446 0.4126 43391TIP3 H186747 1.907 9.993 1.468 -0.3994 -0.5884 -0.6224 43391TIP3 H286748 2.002 9.884 1.425 1.2994 0.1617 1.0588 43392TIP3 OH286749 7.331 3.388 12.273 -0.3094 0.3062 0.1613 43392TIP3 H186750 7.420 3.355 12.259 -0.1905 0.8886 -0.5117 43392TIP3 H286751 7.275 3.312 12.257 -0.0095 0.2891 -0.8954 43393TIP3 OH286752 3.999 10.404 3.102 -0.0861 -1.0041 -0.0428 43393TIP3 H186753 3.969 10.478 3.155 0.0599 -0.3085 -0.9072 43393TIP3 H286754 3.951 10.412 3.020 -0.5499 -2.2607 0.0913 43394TIP3 OH286755 6.053 5.910 3.304 0.0372 0.1756 0.9100 43394TIP3 H186756 6.103 5.837 3.267 1.6586 1.5806 0.1980 43394TIP3 H286757 6.098 5.988 3.272 -1.2944 1.4931 2.1358 43395TIP3 OH286758 7.662 7.941 2.988 0.3508 0.1673 0.2732 43395TIP3 H186759 7.669 7.987 2.904 0.8846 0.2683 0.3722 43395TIP3 H286760 7.611 7.999 3.044 0.7795 0.5075 0.3085 43396TIP3 OH286761 0.894 1.693 1.820 -0.3835 0.5537 -0.3252 43396TIP3 H186762 0.840 1.655 1.751 -0.5592 -0.2924 0.2642 43396TIP3 H286763 0.940 1.619 1.859 0.6944 1.1760 -0.3691 43397TIP3 OH286764 5.570 5.257 2.215 -0.2057 -0.1821 -0.3373 43397TIP3 H186765 5.493 5.203 2.233 0.5712 -1.6782 -1.2947 43397TIP3 H286766 5.642 5.194 2.209 0.8894 1.0709 -0.6204 43398TIP3 OH286767 8.860 3.820 0.906 0.1109 0.4651 -0.6038 43398TIP3 H186768 8.860 3.847 0.814 -1.7141 -2.1398 -1.4787 43398TIP3 H286769 8.783 3.863 0.944 0.2015 0.6161 -0.5895 43399TIP3 OH286770 8.694 9.096 8.316 -0.2662 -0.2166 -0.1291 43399TIP3 H186771 8.740 9.125 8.395 -0.0160 -2.4762 0.6186 43399TIP3 H286772 8.753 9.120 8.244 0.6806 -0.3744 0.5694 43400TIP3 OH286773 9.352 11.299 0.452 -0.0212 0.3558 -0.0073 43400TIP3 H186774 9.295 11.273 0.524 -0.2716 -1.1619 -0.6967 43400TIP3 H286775 9.357 11.220 0.397 0.1861 1.4528 -1.6238 43401TIP3 OH286776 4.820 10.994 2.120 0.3613 0.5427 -0.2127 43401TIP3 H186777 4.862 10.971 2.037 -0.0497 -1.0480 -0.0182 43401TIP3 H286778 4.796 11.086 2.110 0.3045 0.3854 -1.8712 43402TIP3 OH286779 3.536 9.360 1.963 0.4242 0.3207 0.1199 43402TIP3 H186780 3.627 9.336 1.977 0.7455 1.3906 -0.0123 43402TIP3 H286781 3.540 9.441 1.912 -0.5448 1.2315 1.3921 43403TIP3 OH286782 5.294 9.590 4.254 0.0267 -0.4084 -0.7198 43403TIP3 H186783 5.251 9.540 4.324 -1.3098 1.5890 -0.0130 43403TIP3 H286784 5.385 9.562 4.257 -0.2658 -1.3527 0.9465 43404TIP3 OH286785 3.916 10.487 4.265 0.0998 -0.0837 -0.0773 43404TIP3 H186786 3.850 10.482 4.196 -0.3916 0.0074 0.3791 43404TIP3 H286787 3.996 10.452 4.225 -0.4687 -1.1133 -0.3438 43405TIP3 OH286788 1.304 6.533 2.439 0.1128 -0.0983 0.1061 43405TIP3 H186789 1.378 6.562 2.386 0.1779 -0.9532 -0.2750 43405TIP3 H286790 1.259 6.469 2.385 1.7229 -3.1033 2.0565 43406TIP3 OH286791 3.310 4.536 5.293 0.4513 -0.4008 0.6771 43406TIP3 H186792 3.398 4.545 5.332 0.4196 1.7101 0.3998 43406TIP3 H286793 3.281 4.627 5.279 -1.5131 -1.0639 0.1424 43407TIP3 OH286794 1.957 11.359 13.408 0.1975 -0.1820 -0.5193 43407TIP3 H186795 1.868 11.352 13.443 0.6568 -0.8669 0.5520 43407TIP3 H286796 1.976 11.453 13.409 0.1252 -0.1681 0.8916 43408TIP3 OH286797 7.964 4.822 3.603 0.1053 -0.4271 -0.1707 43408TIP3 H186798 7.979 4.907 3.561 0.6204 -0.4762 -0.0966 43408TIP3 H286799 7.961 4.760 3.530 -0.7554 -0.2865 -0.2617 43409TIP3 OH286800 1.963 10.004 3.673 0.6815 0.0063 0.0099 43409TIP3 H186801 2.020 9.968 3.741 -0.6471 0.5467 1.4614 43409TIP3 H286802 1.896 10.052 3.721 0.5407 1.6745 -1.7468 43410TIP3 OH286803 1.454 2.239 0.977 0.1778 -0.1095 -0.0017 43410TIP3 H186804 1.509 2.198 1.043 -0.9110 0.4660 1.2999 43410TIP3 H286805 1.505 2.315 0.948 1.5513 -1.4834 -1.3632 43411TIP3 OH286806 0.194 3.580 0.465 -0.1406 -0.6999 0.3800 43411TIP3 H186807 0.181 3.485 0.469 -0.8335 -1.0395 -4.2825 43411TIP3 H286808 0.257 3.592 0.393 -0.3448 2.3934 0.5960 43412TIP3 OH286809 4.653 8.947 0.053 -0.4763 -0.3166 0.2642 43412TIP3 H186810 4.690 8.870 0.010 1.4976 0.0554 1.1791 43412TIP3 H286811 4.629 8.916 0.141 -1.8051 -0.3955 -0.1037 43413TIP3 OH286812 5.489 11.575 1.241 -0.4107 0.0422 0.9495 43413TIP3 H186813 5.501 11.497 1.295 -1.2449 -0.4511 0.4479 43413TIP3 H286814 5.417 11.552 1.182 -0.0659 0.8652 0.1892 43414TIP3 OH286815 4.167 1.997 13.500 -0.1218 -0.1548 0.6392 43414TIP3 H186816 4.109 2.021 13.427 -1.3985 -0.1219 1.6309 43414TIP3 H286817 4.140 1.908 13.523 0.4184 -0.2435 0.9348 43415TIP3 OH286818 10.216 4.316 0.174 -0.2782 0.1693 0.6527 43415TIP3 H186819 10.268 4.389 0.140 -0.6278 0.2555 0.3007 43415TIP3 H286820 10.148 4.357 0.227 -0.4937 0.0983 0.4291 43416TIP3 OH286821 4.582 7.783 3.464 -0.0384 0.1140 0.3877 43416TIP3 H186822 4.595 7.875 3.487 0.0055 0.7680 -2.0246 43416TIP3 H286823 4.659 7.738 3.499 1.6505 1.5840 -1.2740 43417TIP3 OH286824 5.742 1.733 0.466 0.1862 0.0444 0.0843 43417TIP3 H186825 5.648 1.718 0.459 0.2577 -0.3910 0.0157 43417TIP3 H286826 5.778 1.695 0.385 0.5256 -0.7543 0.5970 43418TIP3 OH286827 1.534 0.080 2.912 -0.4528 0.9906 0.3194 43418TIP3 H186828 1.532 0.149 2.846 -0.6444 0.9406 0.2753 43418TIP3 H286829 1.453 0.032 2.901 0.0903 0.1863 -0.2474 43419TIP3 OH286830 2.820 4.622 13.289 -0.1832 -0.4882 0.1339 43419TIP3 H186831 2.845 4.633 13.198 0.3044 0.6680 0.3875 43419TIP3 H286832 2.788 4.531 13.295 0.8984 -0.9603 -0.9093 43420TIP3 OH286833 0.314 7.332 11.974 -0.2601 -0.2240 0.1182 43420TIP3 H186834 0.263 7.311 11.896 -1.3511 1.4188 0.3246 43420TIP3 H286835 0.305 7.255 12.030 0.0073 -1.1635 -1.0878 43421TIP3 OH286836 1.623 2.167 2.440 0.0964 0.4041 0.1271 43421TIP3 H186837 1.677 2.095 2.471 0.3376 0.5624 0.0763 43421TIP3 H286838 1.645 2.241 2.497 -0.5408 0.2958 0.5210 43422TIP3 OH286839 2.256 0.088 5.457 -0.5597 0.1621 0.5759 43422TIP3 H186840 2.182 0.139 5.423 0.1683 -0.2682 -1.8688 43422TIP3 H286841 2.331 0.148 5.453 0.0577 -0.6511 -1.1824 43423TIP3 OH286842 6.936 10.749 2.898 -0.5503 0.6121 -0.3955 43423TIP3 H186843 6.975 10.681 2.954 -1.6296 1.6313 1.7169 43423TIP3 H286844 6.844 10.724 2.891 -0.6363 1.0605 -0.8799 43424TIP3 OH286845 3.336 6.356 4.736 0.1541 0.0834 -0.5026 43424TIP3 H186846 3.296 6.357 4.823 2.0591 2.0316 0.4281 43424TIP3 H286847 3.297 6.431 4.691 0.2860 -0.0188 -0.7895 43425TIP3 OH286848 2.026 7.947 1.937 -0.0319 -0.1090 0.3621 43425TIP3 H186849 2.063 7.994 2.011 0.9438 0.2690 -0.3411 43425TIP3 H286850 1.995 8.015 1.878 1.4727 -0.2961 -0.7048 43426TIP3 OH286851 6.079 0.798 11.580 -0.0630 0.1483 -0.1114 43426TIP3 H186852 6.167 0.778 11.548 1.1304 0.9426 2.4358 43426TIP3 H286853 6.036 0.840 11.506 1.8418 0.1162 -1.2954 43427TIP3 OH286854 9.848 2.617 13.240 -0.3471 0.0138 -0.6613 43427TIP3 H186855 9.839 2.533 13.286 1.6670 -0.2159 -0.6148 43427TIP3 H286856 9.758 2.650 13.234 -1.0687 -1.6269 0.2712 43428TIP3 OH286857 4.532 7.652 1.982 0.2147 0.6341 0.4096 43428TIP3 H186858 4.459 7.682 1.928 1.0995 0.7855 -0.7420 43428TIP3 H286859 4.498 7.655 2.071 -2.1037 -1.8577 -0.2434 43429TIP3 OH286860 4.349 9.958 2.063 0.0154 -0.8243 0.3680 43429TIP3 H186861 4.384 10.026 2.005 -2.5804 -1.2524 -1.9209 43429TIP3 H286862 4.289 10.005 2.121 -0.3785 -0.8896 0.0209 43430TIP3 OH286863 9.681 7.486 2.679 -0.2639 0.0725 0.0598 43430TIP3 H186864 9.639 7.402 2.660 -0.1745 -0.0079 0.2072 43430TIP3 H286865 9.775 7.469 2.666 -0.1646 -0.0877 0.9249 43431TIP3 OH286866 11.100 8.001 4.135 0.4404 0.7878 0.2082 43431TIP3 H186867 11.193 7.979 4.133 0.7797 2.1292 -0.1519 43431TIP3 H286868 11.056 7.920 4.162 1.8037 0.4407 1.5577 43432TIP3 OH286869 8.579 5.500 11.311 0.5196 0.2454 -0.6071 43432TIP3 H186870 8.624 5.478 11.230 2.0094 -1.4478 0.5882 43432TIP3 H286871 8.579 5.418 11.361 2.1132 1.8094 2.2228 43433TIP3 OH286872 9.445 7.797 13.391 -0.0322 -0.1388 0.3106 43433TIP3 H186873 9.504 7.823 13.321 0.6097 -1.7535 0.2147 43433TIP3 H286874 9.494 7.811 13.471 -0.0633 -0.1008 0.3234 43434TIP3 OH286875 6.636 6.436 12.882 0.1977 0.1483 0.3672 43434TIP3 H186876 6.561 6.447 12.824 -0.9234 0.4429 1.8336 43434TIP3 H286877 6.645 6.520 12.928 1.9567 0.4121 -0.3511 43435TIP3 OH286878 7.884 1.544 1.073 0.5227 0.1063 -0.1939 43435TIP3 H186879 7.973 1.578 1.083 1.1254 -1.2689 -0.6642 43435TIP3 H286880 7.849 1.590 0.996 0.9371 0.4106 -0.2017 43436TIP3 OH286881 8.912 9.553 9.598 -0.0936 -0.5215 -0.1239 43436TIP3 H186882 8.925 9.464 9.631 0.6299 -0.2532 0.3449 43436TIP3 H286883 8.981 9.604 9.640 -1.9213 0.7598 1.5287 43437TIP3 OH286884 9.691 1.672 2.808 0.1171 -0.5901 -0.1155 43437TIP3 H186885 9.649 1.681 2.723 1.8107 1.1589 -0.8396 43437TIP3 H286886 9.638 1.608 2.854 -0.1148 -2.6195 -2.9490 43438TIP3 OH286887 5.156 1.293 3.924 0.4603 -0.3591 -0.5551 43438TIP3 H186888 5.224 1.236 3.886 -0.0466 -0.1733 -1.7854 43438TIP3 H286889 5.165 1.280 4.018 0.8626 -1.9105 -0.7678 43439TIP3 OH286890 1.119 8.128 1.909 -0.1158 -0.6600 0.0786 43439TIP3 H186891 1.106 8.109 2.002 2.4303 -1.1416 0.4075 43439TIP3 H286892 1.111 8.043 1.866 1.9447 -1.0199 0.3273 43440TIP3 OH286893 2.780 10.978 4.474 0.6589 0.1538 0.2255 43440TIP3 H186894 2.706 11.023 4.433 0.2300 -1.2901 -0.6439 43440TIP3 H286895 2.764 10.987 4.568 -0.2833 0.4100 0.0507 43441TIP3 OH286896 2.990 9.496 2.729 0.0831 -0.1115 0.0771 43441TIP3 H186897 2.959 9.421 2.678 -2.2413 1.7006 -1.4133 43441TIP3 H286898 3.056 9.537 2.673 -2.6458 2.0228 -1.9199 43442TIP3 OH286899 2.496 0.722 4.406 0.2348 -0.3262 0.3522 43442TIP3 H186900 2.565 0.676 4.454 0.8934 0.6954 0.3935 43442TIP3 H286901 2.441 0.651 4.371 0.2572 -1.1189 1.8270 43443TIP3 OH286902 1.259 10.187 4.413 -0.2315 -0.6115 -0.1188 43443TIP3 H186903 1.316 10.260 4.440 -0.3672 -1.1403 1.7623 43443TIP3 H286904 1.224 10.215 4.329 0.1648 1.2548 0.2690 43444TIP3 OH286905 10.428 4.848 1.516 1.1436 0.2036 0.0989 43444TIP3 H186906 10.474 4.825 1.597 0.2845 1.6993 1.0536 43444TIP3 H286907 10.371 4.922 1.540 1.0520 0.8614 -1.9296 43445TIP3 OH286908 3.890 3.619 4.159 0.2750 0.6215 -0.2114 43445TIP3 H186909 3.911 3.576 4.242 -3.3298 1.4418 1.3322 43445TIP3 H286910 3.960 3.683 4.146 1.7806 -0.6462 1.3102 43446TIP3 OH286911 4.578 4.519 2.486 -0.1191 0.3871 0.3894 43446TIP3 H186912 4.507 4.460 2.509 -1.0995 1.4023 0.0946 43446TIP3 H286913 4.561 4.598 2.538 1.2277 0.3726 0.8789 43447TIP3 OH286914 9.338 3.953 11.163 -0.2190 0.3859 0.1175 43447TIP3 H186915 9.335 3.857 11.171 -1.3469 0.5455 2.1254 43447TIP3 H286916 9.430 3.975 11.176 0.2353 -0.4701 -1.3984 43448TIP3 OH286917 0.229 9.853 1.936 0.3164 -0.4382 -0.1659 43448TIP3 H186918 0.187 9.889 2.014 -2.9058 -0.7043 -1.6017 43448TIP3 H286919 0.315 9.895 1.933 -0.5954 1.7995 1.9001 43449TIP3 OH286920 10.394 0.697 1.124 0.4044 0.0790 -0.2784 43449TIP3 H186921 10.338 0.619 1.130 -0.6028 0.8702 1.0375 43449TIP3 H286922 10.333 0.771 1.124 1.3137 0.8937 -2.0870 43450TIP3 OH286923 3.801 8.933 4.214 0.0596 -0.0238 -0.3606 43450TIP3 H186924 3.828 9.014 4.171 -1.2274 0.8429 0.3778 43450TIP3 H286925 3.859 8.866 4.178 2.4381 1.5001 0.3640 43451TIP3 OH286926 9.546 10.024 2.525 -0.4171 -0.8279 -0.4894 43451TIP3 H186927 9.599 10.062 2.594 1.9971 -3.2586 -0.8320 43451TIP3 H286928 9.471 9.985 2.571 -1.7551 2.0939 0.0627 43452TIP3 OH286929 3.054 10.225 0.896 0.1011 0.3554 -0.4421 43452TIP3 H186930 3.007 10.142 0.903 1.2298 -0.1814 1.4736 43452TIP3 H286931 3.061 10.257 0.986 2.4397 0.9258 -0.7694 43453TIP3 OH286932 9.819 1.385 3.467 -0.0870 -0.5962 -0.4337 43453TIP3 H186933 9.834 1.439 3.545 1.9028 -1.0613 -0.4385 43453TIP3 H286934 9.784 1.445 3.402 -0.4671 0.0941 0.3920 43454TIP3 OH286935 4.614 8.669 3.409 -0.1577 -0.2645 -0.2641 43454TIP3 H186936 4.594 8.580 3.380 -1.3816 -0.0798 -0.0323 43454TIP3 H286937 4.573 8.677 3.495 0.6779 0.2595 0.1083 43455TIP3 OH286938 0.511 0.138 12.692 0.1688 -0.0327 -0.7634 43455TIP3 H186939 0.513 0.118 12.785 -1.1578 2.4915 -0.0976 43455TIP3 H286940 0.596 0.178 12.674 0.5123 -0.7241 -0.7126 43456TIP3 OH286941 9.597 7.755 2.075 -0.0113 -0.2455 0.3494 43456TIP3 H186942 9.586 7.791 2.163 -0.3545 0.8205 -0.1140 43456TIP3 H286943 9.623 7.665 2.089 4.8743 1.0835 1.6880 43457TIP3 OH286944 0.424 9.376 0.186 0.7550 0.2246 -0.1675 43457TIP3 H186945 0.331 9.375 0.208 1.2743 1.4100 2.3443 43457TIP3 H286946 0.430 9.441 0.115 -0.5581 -1.4820 -1.9625 43458TIP3 OH286947 1.079 0.097 3.231 0.3296 0.1224 -0.2136 43458TIP3 H186948 1.125 0.149 3.297 1.1076 -0.3355 -0.3756 43458TIP3 H286949 0.995 0.140 3.220 -0.1186 -0.1988 1.6106 43459TIP3 OH286950 6.018 4.891 12.926 -0.3109 0.0497 -0.2860 43459TIP3 H186951 6.009 4.855 13.014 0.9449 1.4316 0.4533 43459TIP3 H286952 6.053 4.820 12.874 1.6338 -0.0107 1.0130 43460TIP3 OH286953 10.200 3.326 11.939 0.2265 -0.2287 0.0936 43460TIP3 H186954 10.178 3.370 11.857 -1.9605 -1.6464 -0.1618 43460TIP3 H286955 10.261 3.386 11.983 1.7333 0.4339 -2.6453 43461TIP3 OH286956 9.820 7.572 3.462 0.2389 0.1419 0.3078 43461TIP3 H186957 9.768 7.637 3.414 -1.4187 1.0424 3.0910 43461TIP3 H286958 9.849 7.618 3.541 1.5462 -1.6865 0.9626 43462TIP3 OH286959 1.847 0.611 3.289 -0.4082 -0.1108 0.2300 43462TIP3 H186960 1.930 0.639 3.329 -0.1103 0.9816 -1.0672 43462TIP3 H286961 1.796 0.577 3.362 1.7516 -2.3178 0.8382 43463TIP3 OH286962 6.706 1.179 4.398 0.3883 -0.4098 0.0755 43463TIP3 H186963 6.794 1.142 4.402 0.0564 -1.3018 -0.7049 43463TIP3 H286964 6.718 1.271 4.425 1.2555 -0.9627 1.7427 43464TIP3 OH286965 5.191 6.515 1.174 0.4969 0.8424 0.1557 43464TIP3 H186966 5.280 6.545 1.186 0.1273 2.3039 -0.5153 43464TIP3 H286967 5.195 6.458 1.097 1.1691 -0.7765 1.3266 43465TIP3 OH286968 0.857 8.772 4.080 0.0511 -0.6024 -0.1127 43465TIP3 H186969 0.768 8.805 4.073 -1.2131 -3.4994 1.1128 43465TIP3 H286970 0.886 8.764 3.989 -0.8450 0.4804 -0.5253 43466TIP3 OH286971 0.671 11.160 1.766 0.2147 0.5094 0.4393 43466TIP3 H186972 0.742 11.192 1.822 -0.0301 -0.6823 1.4846 43466TIP3 H286973 0.695 11.069 1.746 -0.4875 0.4301 -0.0870 43467TIP3 OH286974 5.243 4.790 12.875 0.1928 -0.6198 0.5032 43467TIP3 H186975 5.310 4.839 12.827 -0.9219 0.5985 0.1234 43467TIP3 H286976 5.279 4.702 12.884 2.0472 0.1239 0.7391 43468TIP3 OH286977 1.289 9.213 2.844 0.4628 0.4844 0.4666 43468TIP3 H186978 1.382 9.192 2.832 0.1208 -0.6335 -0.2897 43468TIP3 H286979 1.277 9.211 2.939 0.9425 -0.5757 0.5213 43469TIP3 OH286980 8.775 4.701 2.485 -0.1704 0.0179 0.1911 43469TIP3 H186981 8.826 4.782 2.479 -0.4170 0.1089 -0.9734 43469TIP3 H286982 8.803 4.650 2.409 -0.5594 -0.6704 0.5035 43470TIP3 OH286983 5.969 6.951 13.025 -0.4554 -0.0047 -0.2908 43470TIP3 H186984 5.911 6.958 13.101 -0.5840 -1.6678 -0.2045 43470TIP3 H286985 6.055 6.979 13.057 -0.4187 -1.0730 0.5986 43471TIP3 OH286986 9.576 9.525 1.131 -0.2532 0.6034 -0.6390 43471TIP3 H186987 9.577 9.581 1.209 0.1261 -0.0200 -0.1918 43471TIP3 H286988 9.619 9.578 1.063 0.2795 0.7888 -0.1671 43472TIP3 OH286989 9.143 1.360 4.327 -0.0253 -0.2927 0.3258 43472TIP3 H186990 9.208 1.347 4.397 -0.3444 0.1184 0.7040 43472TIP3 H286991 9.196 1.375 4.248 0.3521 0.3837 0.6952 43473TIP3 OH286992 6.586 11.650 10.323 -0.1622 0.1271 -0.2934 43473TIP3 H186993 6.668 11.619 10.285 -0.2834 1.1262 -1.4528 43473TIP3 H286994 6.539 11.571 10.347 1.5380 -0.4758 1.3780 43474TIP3 OH286995 5.141 10.678 4.215 0.1491 -0.5032 0.4057 43474TIP3 H186996 5.118 10.771 4.222 1.9088 -0.0087 -0.0181 43474TIP3 H286997 5.077 10.643 4.153 -0.2996 0.5060 0.2691 43475TIP3 OH286998 9.119 11.278 3.721 0.3533 0.3394 -0.2236 43475TIP3 H186999 9.109 11.373 3.720 2.2114 0.5805 -1.7299 43475TIP3 H287000 9.094 11.250 3.633 1.7829 -0.2879 -0.4513 43476TIP3 OH287001 10.340 6.160 13.417 0.0586 0.7622 0.2107 43476TIP3 H187002 10.400 6.181 13.346 0.6101 0.7988 0.6870 43476TIP3 H287003 10.317 6.246 13.454 -0.1246 0.7340 0.1621 43477TIP3 OH287004 2.970 10.937 1.365 -0.3232 0.3282 -0.0605 43477TIP3 H187005 3.009 10.935 1.452 -0.0846 -0.1844 -0.1762 43477TIP3 H287006 2.951 11.030 1.350 1.5011 0.7114 -0.2682 43478TIP3 OH287007 5.844 9.747 1.394 -0.2839 0.5785 -0.0936 43478TIP3 H187008 5.919 9.687 1.394 -2.2778 -2.0736 -1.0611 43478TIP3 H287009 5.802 9.733 1.479 -0.7287 0.7169 -0.2916 43479TIP3 OH287010 1.396 0.631 0.456 0.1632 0.0797 0.1257 43479TIP3 H187011 1.332 0.571 0.417 2.4119 -1.6060 -1.1807 43479TIP3 H287012 1.343 0.689 0.512 -2.8970 0.6339 -2.9481 43480TIP3 OH287013 9.941 4.533 3.185 0.2267 0.2623 0.0943 43480TIP3 H187014 9.945 4.455 3.241 1.0757 0.5730 0.4862 43480TIP3 H287015 9.935 4.500 3.096 -2.3904 -0.2623 0.3926 43481TIP3 OH287016 7.153 11.113 1.744 0.0840 -0.2634 0.1999 43481TIP3 H187017 7.149 11.028 1.700 0.1288 -0.6626 0.9619 43481TIP3 H287018 7.140 11.093 1.837 0.5586 0.5114 0.4407 43482TIP3 OH287019 5.006 9.610 0.068 -0.6014 -0.2682 0.0502 43482TIP3 H187020 5.083 9.556 0.048 0.0009 1.0972 -1.4888 43482TIP3 H287021 5.017 9.689 0.016 -2.9229 0.1053 -0.0039 43483TIP3 OH287022 6.054 2.033 11.021 -0.2176 -0.0892 -0.7864 43483TIP3 H187023 6.084 2.120 10.994 -0.5144 0.4037 0.3698 43483TIP3 H287024 5.966 2.025 10.983 -0.4751 0.4277 -0.3201 43484TIP3 OH287025 10.536 9.063 12.968 -0.3100 -0.3001 0.1676 43484TIP3 H187026 10.524 8.985 12.914 -2.3833 -0.2148 0.4020 43484TIP3 H287027 10.447 9.091 12.989 0.4121 1.0499 1.6545 43485TIP3 OH287028 1.009 6.833 1.445 -0.1349 0.0711 0.0887 43485TIP3 H187029 1.066 6.882 1.504 -1.2722 -2.2073 3.4172 43485TIP3 H287030 1.068 6.803 1.375 2.2650 -0.1480 2.0327 43486TIP3 OH287031 8.991 2.408 3.875 0.4916 -0.0922 0.6836 43486TIP3 H187032 8.982 2.409 3.971 1.2729 -2.3262 0.8297 43486TIP3 H287033 8.931 2.339 3.846 -2.1916 2.5997 -0.8543 43487TIP3 OH287034 3.044 2.900 13.336 -0.5020 -0.0110 0.0950 43487TIP3 H187035 3.010 2.878 13.422 -1.9752 1.1472 -0.1425 43487TIP3 H287036 3.109 2.832 13.317 -0.4153 -0.4927 1.9356 43488TIP3 OH287037 7.720 9.385 12.177 -0.4450 -0.1510 -0.2152 43488TIP3 H187038 7.670 9.305 12.160 0.4802 -0.4544 -1.6487 43488TIP3 H287039 7.786 9.359 12.242 -0.6280 -0.3397 -0.1014 43489TIP3 OH287040 3.354 0.531 4.547 0.2831 -0.1320 -0.1598 43489TIP3 H187041 3.262 0.507 4.535 -0.2946 0.8191 1.9473 43489TIP3 H287042 3.362 0.551 4.640 2.5594 0.1722 -0.3579 43490TIP3 OH287043 8.841 10.314 4.909 0.2100 0.0691 0.6910 43490TIP3 H187044 8.805 10.307 4.821 -1.3691 -1.0609 1.3892 43490TIP3 H287045 8.792 10.385 4.950 0.0553 -0.2375 1.0493 43491TIP3 OH287046 3.131 0.112 0.754 -0.0352 -0.6748 0.6165 43491TIP3 H187047 3.102 0.133 0.665 -2.5737 0.8241 1.6830 43491TIP3 H287048 3.050 0.092 0.801 1.0641 0.0622 2.9617 43492TIP3 OH287049 3.628 5.311 0.886 0.5248 0.1167 0.1796 43492TIP3 H187050 3.577 5.250 0.939 2.1546 -0.6883 0.8682 43492TIP3 H287051 3.715 5.273 0.881 0.7184 0.6960 -2.2361 43493TIP3 OH287052 6.127 10.267 0.992 -0.1671 0.2361 -0.1214 43493TIP3 H187053 6.180 10.295 1.067 -1.1790 -0.2748 0.8179 43493TIP3 H287054 6.183 10.206 0.945 0.7854 1.1741 -0.2647 43494TIP3 OH287055 7.090 9.874 2.410 -0.0508 0.0971 -0.1220 43494TIP3 H187056 7.129 9.897 2.494 -0.9718 0.7499 0.1376 43494TIP3 H287057 7.012 9.930 2.403 -0.3907 -0.4707 -1.0712 43495TIP3 OH287058 4.487 1.052 3.976 -0.1272 0.0518 -0.5221 43495TIP3 H187059 4.482 1.048 3.880 0.6577 -0.1485 -0.5640 43495TIP3 H287060 4.467 1.143 3.997 1.2713 0.4885 -0.9967 43496TIP3 OH287061 7.234 9.074 13.144 0.0422 -0.3811 -0.3292 43496TIP3 H187062 7.265 9.003 13.087 0.6483 1.3744 -2.3154 43496TIP3 H287063 7.308 9.135 13.149 -1.1383 1.1238 -0.4281 43497TIP3 OH287064 0.972 0.861 3.087 -0.8848 -0.3912 0.8791 43497TIP3 H187065 0.953 0.891 3.176 0.3975 -0.4000 1.1768 43497TIP3 H287066 0.890 0.873 3.040 -1.8789 -1.3023 2.3020 43498TIP3 OH287067 5.176 8.634 3.538 -0.4519 0.4687 -0.5922 43498TIP3 H187068 5.160 8.560 3.597 -0.5144 1.3268 0.5133 43498TIP3 H287069 5.093 8.648 3.492 -0.4812 -0.0502 -0.7002 43499TIP3 OH287070 5.325 8.239 4.255 0.9350 0.0621 0.0391 43499TIP3 H187071 5.401 8.193 4.220 1.1509 0.0348 0.5328 43499TIP3 H287072 5.257 8.172 4.262 0.5150 0.2936 -1.3851 43500TIP3 OH287073 3.073 9.961 1.100 -0.0260 0.3131 0.1996 43500TIP3 H187074 2.996 9.956 1.156 0.9496 -0.3478 1.5414 43500TIP3 H287075 3.038 9.968 1.011 -1.6399 2.3870 0.9147 43501TIP3 OH287076 8.322 2.696 4.191 -0.1026 0.7372 -0.0213 43501TIP3 H187077 8.248 2.757 4.195 0.7350 1.7363 1.2783 43501TIP3 H287078 8.369 2.710 4.274 1.2720 -0.2023 -0.6013 43502TIP3 OH287079 6.748 3.576 0.994 0.8252 0.2157 0.8512 43502TIP3 H187080 6.718 3.525 0.918 -0.9990 2.0150 0.2783 43502TIP3 H287081 6.762 3.664 0.959 -1.7473 1.5642 2.8367 43503TIP3 OH287082 8.717 2.049 13.512 -0.1997 0.9279 0.4485 43503TIP3 H187083 8.710 2.090 13.598 -1.5829 0.7933 0.4154 43503TIP3 H287084 8.632 2.064 13.470 0.1605 0.2672 -0.5683 43504TIP3 OH287085 4.509 5.317 1.225 -0.1140 -0.2573 0.7055 43504TIP3 H187086 4.479 5.336 1.136 -2.3505 -0.3504 1.4005 43504TIP3 H287087 4.514 5.221 1.228 0.7729 -0.2347 0.4697 43505TIP3 OH287088 0.837 4.347 12.188 0.1870 -0.1218 0.7799 43505TIP3 H187089 0.869 4.300 12.265 1.4961 -1.2800 -0.4209 43505TIP3 H287090 0.906 4.337 12.123 -1.2915 0.0108 -0.8843 43506TIP3 OH287091 4.954 11.636 13.222 0.0271 0.2658 0.0916 43506TIP3 H187092 4.939 11.615 13.130 -0.2264 2.2069 -0.3471 43506TIP3 H287093 5.041 11.600 13.241 0.7003 1.0653 -1.3218 43507TIP3 OH287094 7.134 6.398 0.865 -0.6237 0.9604 -0.1850 43507TIP3 H187095 7.124 6.460 0.937 0.4930 1.9632 -0.8540 43507TIP3 H287096 7.174 6.449 0.795 0.7038 -0.6191 -0.6433 43508TIP3 OH287097 3.938 0.591 9.197 -0.2008 0.8012 -0.5310 43508TIP3 H187098 3.876 0.520 9.214 0.8096 -0.2214 -0.9069 43508TIP3 H287099 4.017 0.565 9.244 0.1489 1.7582 -0.5645 43509TIP3 OH287100 1.421 9.680 3.677 -0.3067 0.3295 -0.1124 43509TIP3 H187101 1.474 9.633 3.612 2.4105 0.6286 1.6933 43509TIP3 H287102 1.365 9.613 3.715 0.3041 -0.5106 -0.6431 43510TIP3 OH287103 1.685 9.201 3.063 0.4800 0.0183 -0.1215 43510TIP3 H187104 1.635 9.163 2.990 1.6977 0.7194 -1.3626 43510TIP3 H287105 1.736 9.128 3.097 1.3229 0.0773 -1.2124 43511TIP3 OH287106 2.677 9.067 1.391 -0.3288 -0.6048 0.6316 43511TIP3 H187107 2.735 9.143 1.381 -1.2501 -0.1432 -2.1420 43511TIP3 H287108 2.714 9.001 1.332 -2.3630 -0.4152 -0.9415 43512TIP3 OH287109 4.993 10.731 1.273 0.3464 0.9922 0.1023 43512TIP3 H187110 5.022 10.729 1.364 0.2891 0.9104 0.1188 43512TIP3 H287111 4.957 10.819 1.262 -1.8902 0.2488 0.8665 43513TIP3 OH287112 7.769 2.536 13.604 0.8340 0.2444 0.3937 43513TIP3 H187113 7.735 2.446 13.598 3.1053 -0.7687 1.4093 43513TIP3 H287114 7.857 2.530 13.565 1.1094 1.9851 0.7022 43514TIP3 OH287115 5.801 9.679 10.461 -0.1355 0.0552 0.0267 43514TIP3 H187116 5.729 9.742 10.461 0.7539 1.1508 1.5396 43514TIP3 H287117 5.860 9.711 10.530 2.5695 0.1270 -2.1526 43515TIP3 OH287118 10.057 7.097 1.924 -0.2043 0.1866 -0.3442 43515TIP3 H187119 10.108 7.121 1.846 -0.2499 0.0216 -0.4266 43515TIP3 H287120 10.097 7.016 1.955 -0.1687 0.2676 -0.1788 43516TIP3 OH287121 10.539 6.323 0.097 -0.2811 0.6051 -0.6461 43516TIP3 H187122 10.543 6.348 0.004 0.0292 -2.1217 -1.4596 43516TIP3 H287123 10.630 6.305 0.121 -0.6082 -1.1663 -0.6180 43517TIP3 OH287124 5.553 1.687 3.313 0.0852 0.2757 0.3914 43517TIP3 H187125 5.568 1.701 3.406 1.9680 -0.6669 0.2819 43517TIP3 H287126 5.465 1.720 3.297 -0.4244 0.1047 2.5733 43518TIP3 OH287127 2.677 10.584 1.803 -0.1474 -1.0540 -0.3715 43518TIP3 H187128 2.695 10.674 1.831 0.3548 -1.2319 -0.1155 43518TIP3 H287129 2.597 10.591 1.750 -0.1562 -0.4699 -0.2868 43519TIP3 OH287130 2.716 9.664 13.469 0.0832 -0.3775 -0.1393 43519TIP3 H187131 2.803 9.631 13.446 -0.5048 -0.9590 -1.7078 43519TIP3 H287132 2.668 9.587 13.499 0.1707 -0.0121 0.9693 43520TIP3 OH287133 3.766 9.707 9.718 0.0295 0.6454 -0.4052 43520TIP3 H187134 3.732 9.797 9.721 -0.5979 0.4099 2.2222 43520TIP3 H287135 3.688 9.652 9.711 0.2948 0.2651 -0.4162 43521TIP3 OH287136 3.452 3.170 2.071 0.2492 -1.4422 -0.1661 43521TIP3 H187137 3.472 3.190 1.979 -0.1737 -0.7773 -0.1121 43521TIP3 H287138 3.532 3.127 2.103 1.3622 0.5279 -0.1559 43522TIP3 OH287139 4.071 9.728 4.023 0.6882 -0.1201 0.1426 43522TIP3 H187140 4.108 9.640 4.023 0.0927 -0.3953 -1.4342 43522TIP3 H287141 3.988 9.720 3.975 -0.0105 1.0521 1.0961 43523TIP3 OH287142 9.692 11.463 1.038 0.5162 0.1039 -0.0251 43523TIP3 H187143 9.717 11.371 1.050 -0.2674 -0.2529 -0.9782 43523TIP3 H287144 9.597 11.462 1.034 0.5252 0.8531 -0.7774 43524TIP3 OH287145 8.335 6.392 0.879 -0.1627 0.1697 -0.2756 43524TIP3 H187146 8.312 6.479 0.913 -0.7530 0.7456 -2.0452 43524TIP3 H287147 8.427 6.381 0.902 -1.1515 -0.8109 4.1372 43525TIP3 OH287148 5.097 0.012 3.133 -0.2425 -0.1589 -0.2747 43525TIP3 H187149 5.048 0.034 3.212 0.0877 3.2320 -0.8464 43525TIP3 H287150 5.186 0.044 3.151 -0.2638 1.0926 -2.0788 43526TIP3 OH287151 1.740 11.039 3.809 0.1399 -0.1872 -0.3230 43526TIP3 H187152 1.682 11.113 3.790 -0.8689 -0.7343 0.5203 43526TIP3 H287153 1.734 10.984 3.731 2.6288 1.6113 -1.9482 43527TIP3 OH287154 5.099 6.885 0.881 0.2716 0.7916 -0.2497 43527TIP3 H187155 5.062 6.822 0.943 0.1520 -0.0298 -1.1187 43527TIP3 H287156 5.119 6.962 0.933 0.5482 -0.0172 0.8771 43528TIP3 OH287157 5.163 7.150 11.943 -0.3182 -0.2414 -0.0525 43528TIP3 H187158 5.098 7.115 11.883 -0.0683 0.5583 -0.8119 43528TIP3 H287159 5.169 7.085 12.013 -0.6330 -1.1848 -0.8791 43529TIP3 OH287160 8.819 7.327 13.323 0.3449 -0.3300 -1.0913 43529TIP3 H187161 8.905 7.345 13.284 -0.7290 3.0021 -2.2374 43529TIP3 H287162 8.812 7.389 13.395 -0.2204 -2.2426 0.5966 43530TIP3 OH287163 6.933 9.094 3.755 0.3643 0.1923 -0.2040 43530TIP3 H187164 6.914 9.108 3.848 -0.5910 -1.7935 -0.0499 43530TIP3 H287165 6.922 9.180 3.715 -1.6698 0.6171 1.1338 43531TIP3 OH287166 4.018 0.104 2.826 0.3549 -0.2252 0.0206 43531TIP3 H187167 4.042 0.022 2.783 -2.6438 0.2144 -2.9049 43531TIP3 H287168 3.945 0.081 2.883 -1.9472 0.5107 -2.3974 43532TIP3 OH287169 2.730 7.143 4.952 0.3133 -0.2739 0.5470 43532TIP3 H187170 2.649 7.191 4.972 0.9954 0.1454 2.5552 43532TIP3 H287171 2.700 7.056 4.927 -0.8107 0.2723 -0.0872 43533TIP3 OH287172 4.448 2.982 11.393 0.3298 -0.0885 -0.5729 43533TIP3 H187173 4.367 3.000 11.440 1.0902 0.4227 0.6115 43533TIP3 H287174 4.510 3.046 11.428 1.2331 -0.4448 -1.4815 43534TIP3 OH287175 10.429 9.162 0.429 -0.4418 -1.0128 -0.3302 43534TIP3 H187176 10.524 9.156 0.442 -0.5798 -0.0518 1.5083 43534TIP3 H287177 10.393 9.094 0.485 -0.8808 -0.4732 0.0496 43535TIP3 OH287178 5.499 11.382 8.582 0.6869 0.3107 -0.5060 43535TIP3 H187179 5.484 11.444 8.511 2.5821 0.8753 -0.4625 43535TIP3 H287180 5.592 11.389 8.602 0.3532 -0.3272 1.5951 43536TIP3 OH287181 3.408 0.363 2.879 0.1403 -0.4984 -0.7579 43536TIP3 H187182 3.335 0.400 2.830 2.1038 2.7482 -1.5137 43536TIP3 H287183 3.395 0.392 2.969 1.2521 1.5251 -1.1987 43537TIP3 OH287184 5.012 3.631 0.600 -0.8698 0.9580 0.4988 43537TIP3 H187185 5.070 3.704 0.577 2.6072 -0.9654 2.4188 43537TIP3 H287186 4.995 3.642 0.694 1.2049 -1.4686 1.2743 43538TIP3 OH287187 9.940 10.082 3.738 -0.4013 0.1631 -0.3991 43538TIP3 H187188 9.918 10.139 3.811 -1.5156 -3.5149 2.4020 43538TIP3 H287189 9.878 10.105 3.669 -0.5593 2.4682 0.4446 43539TIP3 OH287190 5.487 2.381 0.352 0.3679 -0.3169 0.5081 43539TIP3 H187191 5.488 2.451 0.287 0.2031 -0.6211 0.1759 43539TIP3 H287192 5.396 2.372 0.377 0.2067 -1.2119 -0.3293 43540TIP3 OH287193 4.041 7.302 2.011 -0.0722 -0.4383 0.1230 43540TIP3 H187194 4.099 7.352 2.066 1.4491 -2.0070 0.0328 43540TIP3 H287195 4.074 7.212 2.015 -1.5291 -1.1051 -1.1961 43541TIP3 OH287196 0.354 9.142 0.302 -0.7206 0.0898 -0.5576 43541TIP3 H187197 0.298 9.172 0.374 0.6632 -0.8286 0.9530 43541TIP3 H287198 0.411 9.216 0.283 -0.4884 0.0253 -0.1028 43542TIP3 OH287199 10.108 4.086 11.821 -0.0648 0.2965 -0.1008 43542TIP3 H187200 10.016 4.097 11.798 -0.1765 -1.9762 -1.0647 43542TIP3 H287201 10.114 3.994 11.848 1.5914 0.8825 1.7292 43543TIP3 OH287202 3.174 8.356 2.073 -0.4635 0.6911 -0.3876 43543TIP3 H187203 3.244 8.338 2.011 -0.0299 1.2531 -0.0696 43543TIP3 H287204 3.198 8.439 2.114 -1.1658 0.7463 -0.0646 43544TIP3 OH287205 5.575 2.719 0.745 0.3518 -0.1317 -0.3548 43544TIP3 H187206 5.599 2.666 0.821 0.7761 0.2996 -0.1819 43544TIP3 H287207 5.645 2.703 0.682 0.1368 -0.2848 -0.5558 43545TIP3 OH287208 7.425 9.471 0.997 -0.1310 -0.0469 0.0328 43545TIP3 H187209 7.346 9.426 1.029 -0.4204 -0.7428 -1.5774 43545TIP3 H287210 7.497 9.421 1.034 -0.4402 -2.1675 -2.0111 43546TIP3 OH287211 7.837 8.896 3.195 0.2560 -0.0262 0.1166 43546TIP3 H187212 7.771 8.959 3.167 -0.5155 0.0947 2.0447 43546TIP3 H287213 7.903 8.948 3.240 -0.3479 -0.5121 1.6517 43547TIP3 OH287214 4.746 0.556 3.159 -0.0277 -0.3223 -0.1143 43547TIP3 H187215 4.747 0.594 3.247 -2.4952 -1.2215 0.4095 43547TIP3 H287216 4.717 0.627 3.102 0.1896 -0.1154 0.0303 43548TIP3 OH287217 8.948 2.498 2.153 0.3177 -0.0349 1.1402 43548TIP3 H187218 8.973 2.409 2.129 -0.9705 -0.2291 0.4872 43548TIP3 H287219 8.950 2.498 2.249 -3.0317 -1.8136 1.3223 43549TIP3 OH287220 5.347 10.248 9.586 -0.8051 -0.2689 -0.6127 43549TIP3 H187221 5.257 10.218 9.601 -1.0000 -0.2245 -1.6613 43549TIP3 H287222 5.393 10.171 9.555 -0.0302 -0.7338 1.4955 43550TIP3 OH287223 0.705 6.815 4.258 0.0974 0.1706 0.1881 43550TIP3 H187224 0.677 6.857 4.177 2.3013 -0.0593 -0.7720 43550TIP3 H287225 0.656 6.733 4.261 -1.7753 1.2333 0.3794 43551TIP3 OH287226 0.320 0.682 3.076 0.4665 -0.0530 -0.5890 43551TIP3 H187227 0.227 0.661 3.070 0.4275 -0.3237 0.7658 43551TIP3 H287228 0.324 0.777 3.067 -0.0113 0.0337 0.0861 43552TIP3 OH287229 5.597 9.212 4.868 -0.2917 -0.2399 0.0977 43552TIP3 H187230 5.684 9.214 4.828 -0.5653 -0.7676 -0.5510 43552TIP3 H287231 5.541 9.258 4.806 -0.3615 0.6873 0.8283 43553TIP3 OH287232 4.849 4.990 4.428 -0.2942 -0.1072 -0.5144 43553TIP3 H187233 4.774 5.017 4.481 0.9556 -1.0864 1.9168 43553TIP3 H287234 4.844 4.894 4.427 0.0409 -0.1208 -1.7088 43554TIP3 OH287235 6.264 7.520 4.165 0.0700 -0.0309 -0.2087 43554TIP3 H187236 6.290 7.561 4.247 0.1432 -0.1519 -0.1707 43554TIP3 H287237 6.317 7.563 4.097 0.1983 -0.1108 -0.1606 43555TIP3 OH287238 5.604 7.338 3.448 0.1539 -0.0224 0.1353 43555TIP3 H187239 5.510 7.342 3.430 0.3703 -0.0692 -1.0345 43555TIP3 H287240 5.628 7.247 3.432 0.6469 0.2752 -0.8667 43556TIP3 OH287241 3.131 3.940 2.733 0.1182 0.7115 0.0470 43556TIP3 H187242 3.205 3.931 2.674 0.6142 0.2497 0.7148 43556TIP3 H287243 3.143 3.869 2.797 -0.4173 1.1688 0.6727 43557TIP3 OH287244 7.635 9.908 9.568 0.4794 0.0892 0.1779 43557TIP3 H187245 7.714 9.877 9.524 0.6435 1.6913 -0.7479 43557TIP3 H287246 7.666 9.976 9.628 -0.2920 2.2289 -1.6684 43558TIP3 OH287247 1.694 0.773 11.913 -0.2657 0.2403 0.1478 43558TIP3 H187248 1.789 0.784 11.915 -0.1664 -0.5344 0.0429 43558TIP3 H287249 1.659 0.855 11.948 0.4913 -0.2824 2.2627 43559TIP3 OH287250 7.687 2.057 2.863 -0.1519 -0.0929 0.2274 43559TIP3 H187251 7.775 2.036 2.894 0.4986 0.5380 -1.0963 43559TIP3 H287252 7.652 2.117 2.929 0.7302 0.2838 0.3741 43560TIP3 OH287253 11.585 1.185 2.680 -0.1307 0.3332 0.2437 43560TIP3 H187254 11.538 1.119 2.730 -1.3707 -0.3655 -1.7133 43560TIP3 H287255 11.676 1.156 2.680 -0.5238 -0.9659 0.0836 43561TIP3 OH287256 0.729 0.476 2.996 0.7880 0.2173 -0.0502 43561TIP3 H187257 0.701 0.546 3.056 0.2591 1.8875 -2.1339 43561TIP3 H287258 0.647 0.437 2.966 0.8831 1.2499 -1.7477 43562TIP3 OH287259 6.391 3.394 0.097 0.0014 -0.5385 0.1627 43562TIP3 H187260 6.457 3.380 0.165 -0.0225 0.9949 0.5375 43562TIP3 H287261 6.413 3.330 0.029 0.7290 -1.3089 1.0954 43563TIP3 OH287262 3.739 4.329 13.427 -0.0418 -0.8094 0.4664 43563TIP3 H187263 3.695 4.413 13.429 -0.5463 -1.0814 1.3500 43563TIP3 H287264 3.720 4.294 13.340 0.4180 0.1058 -0.0127 43564TIP3 OH287265 1.170 8.347 3.777 -0.4330 -0.4971 -0.0227 43564TIP3 H187266 1.156 8.405 3.703 -0.9366 -1.0817 -0.3942 43564TIP3 H287267 1.086 8.345 3.823 0.0004 0.2151 0.8349 43565TIP3 OH287268 6.193 10.806 4.611 0.4778 0.6305 0.4873 43565TIP3 H187269 6.122 10.868 4.627 -0.4371 -0.3042 0.1483 43565TIP3 H287270 6.239 10.799 4.695 1.4469 2.7684 0.1859 43566TIP3 OH287271 0.729 3.612 3.333 0.2474 -0.1211 0.0071 43566TIP3 H187272 0.744 3.553 3.407 -1.1778 -2.8203 -1.6745 43566TIP3 H287273 0.813 3.612 3.285 0.8761 0.8901 1.0537 43567TIP3 OH287274 9.626 10.431 3.633 -0.2716 0.0993 -0.0839 43567TIP3 H187275 9.598 10.351 3.676 -2.1921 1.4084 1.2751 43567TIP3 H287276 9.554 10.493 3.647 0.5895 1.7047 -2.1523 43568TIP3 OH287277 6.675 2.640 0.779 -0.2895 -0.0892 -0.5853 43568TIP3 H187278 6.644 2.673 0.695 0.6300 0.3757 -0.7552 43568TIP3 H287279 6.767 2.620 0.765 -0.6426 -2.1436 -0.2923 43569TIP3 OH287280 4.677 9.927 13.075 -0.2235 -0.0694 0.0462 43569TIP3 H187281 4.695 9.993 13.143 0.3990 0.2683 -0.4399 43569TIP3 H287282 4.723 9.958 12.998 1.9453 -2.1537 0.3737 43570TIP3 OH287283 10.147 9.262 4.119 -0.8512 -0.3090 -0.2451 43570TIP3 H187284 10.141 9.352 4.087 -0.7646 -0.4405 -0.6431 43570TIP3 H287285 10.065 9.221 4.092 -0.1895 -0.8130 -1.5689 43571TIP3 OH287286 5.835 10.071 3.175 -0.0937 -0.4640 0.2022 43571TIP3 H187287 5.854 10.065 3.081 1.2029 2.3172 0.1679 43571TIP3 H287288 5.895 10.008 3.215 1.0795 0.0383 -0.7024 43572TIP3 OH287289 3.053 11.110 3.973 -0.8234 0.0954 -0.1328 43572TIP3 H187290 3.115 11.152 4.032 -0.4419 -1.9836 1.0427 43572TIP3 H287291 2.993 11.180 3.947 0.2800 1.5229 0.9855 43573TIP3 OH287292 7.055 10.355 0.409 -0.1727 0.1701 -0.0582 43573TIP3 H187293 6.979 10.402 0.377 0.5194 0.5763 -1.1475 43573TIP3 H287294 7.111 10.422 0.447 -0.4283 -0.1536 0.9346 43574TIP3 OH287295 3.285 10.130 3.193 -0.1248 0.0821 0.0307 43574TIP3 H187296 3.234 10.202 3.155 -1.7990 -0.3203 1.3682 43574TIP3 H287297 3.376 10.156 3.181 -0.6759 2.5123 0.5395 43575TIP3 OH287298 0.359 0.902 3.888 -0.2495 0.5579 0.2799 43575TIP3 H187299 0.433 0.886 3.946 -0.8284 1.4210 1.2871 43575TIP3 H287300 0.392 0.963 3.823 -0.2486 1.5237 1.1573 43576TIP3 OH287301 7.222 9.676 10.609 -0.0541 0.5304 -0.0976 43576TIP3 H187302 7.283 9.749 10.600 2.1437 -0.7099 2.9621 43576TIP3 H287303 7.268 9.602 10.569 -0.9338 0.1592 -0.4564 43577TIP3 OH287304 9.180 1.974 4.761 0.2988 0.6427 0.1906 43577TIP3 H187305 9.091 2.005 4.772 0.2606 0.6892 -0.2471 43577TIP3 H287306 9.173 1.879 4.767 0.4767 0.7162 1.9651 43578TIP3 OH287307 5.095 8.949 10.235 -0.1466 -0.5448 -0.1172 43578TIP3 H187308 5.098 9.044 10.240 1.7126 -0.3483 -2.9858 43578TIP3 H287309 5.002 8.929 10.224 -0.5182 0.9459 0.0835 43579TIP3 OH287310 2.521 2.994 10.295 0.2711 0.1186 -0.4200 43579TIP3 H187311 2.435 2.969 10.329 1.5242 -1.5050 1.7978 43579TIP3 H287312 2.533 3.084 10.325 0.0106 -0.2098 0.7192 43580TIP3 OH287313 5.202 5.450 13.017 0.3611 0.5692 -0.7347 43580TIP3 H187314 5.125 5.420 12.968 -0.2752 -0.1336 0.6387 43580TIP3 H287315 5.239 5.370 13.053 -0.7044 1.2329 2.0768 43581TIP3 OH287316 8.560 6.716 12.053 0.0871 0.4255 -0.3033 43581TIP3 H187317 8.589 6.651 11.989 -1.4363 0.2908 -0.8831 43581TIP3 H287318 8.603 6.690 12.135 0.7441 -0.3630 -0.8851 43582TIP3 OH287319 5.579 4.145 2.664 0.2107 -0.0746 -0.1592 43582TIP3 H187320 5.620 4.077 2.717 1.5659 -0.0346 -1.1148 43582TIP3 H287321 5.506 4.101 2.620 0.0966 -0.4993 0.4379 43583TIP3 OH287322 1.695 1.809 3.016 0.7186 0.2644 0.4593 43583TIP3 H187323 1.707 1.817 2.922 -1.7439 -0.0289 0.0500 43583TIP3 H287324 1.680 1.899 3.047 -1.1493 0.1191 0.0858 43584TIP3 OH287325 3.905 4.322 5.270 0.9540 0.4794 0.4895 43584TIP3 H187326 3.879 4.412 5.247 0.1072 0.1990 0.3180 43584TIP3 H287327 3.847 4.267 5.218 3.1081 -0.2190 -1.3534 43585TIP3 OH287328 7.913 11.093 3.775 0.6266 -0.1393 -0.1630 43585TIP3 H187329 7.921 11.158 3.845 -0.4318 -2.1624 1.9856 43585TIP3 H287330 7.854 11.133 3.711 0.5376 1.2553 0.7592 43586TIP3 OH287331 4.598 10.361 1.374 -0.2088 -0.1510 -0.2418 43586TIP3 H187332 4.668 10.345 1.437 -0.3619 -0.4063 -0.1395 43586TIP3 H287333 4.517 10.355 1.424 -0.2930 0.4622 -0.2964 43587TIP3 OH287334 10.879 0.142 1.990 -0.1173 0.2232 -0.3753 43587TIP3 H187335 10.836 0.106 1.912 0.7406 2.6877 -2.0782 43587TIP3 H287336 10.832 0.223 2.009 0.7587 0.5185 0.6601 43588TIP3 OH287337 8.111 0.326 2.843 0.1572 -0.0780 0.3022 43588TIP3 H187338 8.045 0.269 2.803 0.5566 -2.4173 2.7174 43588TIP3 H287339 8.067 0.410 2.856 -1.5082 -0.8107 -0.4383 43589TIP3 OH287340 3.133 4.978 2.806 0.2464 -0.4809 0.6252 43589TIP3 H187341 3.116 4.966 2.712 1.3975 0.4262 0.2833 43589TIP3 H287342 3.116 4.892 2.844 0.7822 -1.1436 -0.5696 43590TIP3 OH287343 8.289 6.280 10.359 0.6862 0.2866 -0.0958 43590TIP3 H187344 8.261 6.364 10.324 0.1542 -0.4721 -1.6114 43590TIP3 H287345 8.227 6.217 10.322 -0.9854 -0.4682 3.5486 43591TIP3 OH287346 5.153 10.390 12.761 -0.0199 -0.5529 0.6152 43591TIP3 H187347 5.071 10.402 12.808 -0.2550 -2.2937 0.7110 43591TIP3 H287348 5.193 10.478 12.760 -1.6470 0.2325 0.9442 43592TIP3 OH287349 0.432 9.400 3.325 0.4378 0.2066 -1.0466 43592TIP3 H187350 0.467 9.489 3.327 -0.8778 0.7757 1.5271 43592TIP3 H287351 0.352 9.404 3.378 0.4897 -2.5474 -0.5739 43593TIP3 OH287352 10.663 8.441 2.729 -1.0367 -0.1924 0.0274 43593TIP3 H187353 10.631 8.426 2.640 1.3658 0.2328 -0.9764 43593TIP3 H287354 10.663 8.537 2.738 1.0307 -0.1111 -0.4723 43594TIP3 OH287355 1.935 0.119 1.582 -0.6637 0.1171 -0.3351 43594TIP3 H187356 1.898 0.182 1.521 0.7571 -0.3920 -1.7860 43594TIP3 H287357 2.028 0.114 1.559 -0.4928 -1.6121 0.5231 43595TIP3 OH287358 3.618 11.499 12.901 -0.0140 0.1359 -0.4415 43595TIP3 H187359 3.583 11.561 12.836 0.8804 0.9563 -0.1636 43595TIP3 H287360 3.552 11.499 12.971 0.4681 1.6277 0.0531 43596TIP3 OH287361 10.201 3.420 12.265 -0.7129 0.0862 -0.0257 43596TIP3 H187362 10.248 3.347 12.306 -0.8351 0.5038 0.8730 43596TIP3 H287363 10.266 3.461 12.208 -0.8371 -1.1494 -1.1221 43597TIP3 OH287364 8.638 4.619 1.478 0.2119 -0.1936 0.5453 43597TIP3 H187365 8.566 4.642 1.420 0.0693 -1.6368 0.1054 43597TIP3 H287366 8.625 4.674 1.555 -1.9221 -1.0821 0.8867 43598TIP3 OH287367 6.569 11.451 2.975 -0.0116 0.6008 -0.0022 43598TIP3 H187368 6.627 11.510 3.022 -0.7278 0.5212 1.0157 43598TIP3 H287369 6.520 11.507 2.916 1.2595 0.6326 -1.0759 43599TIP3 OH287370 3.893 11.323 4.317 0.4224 0.4141 -0.2823 43599TIP3 H187371 3.931 11.252 4.266 1.2283 -0.9011 2.0194 43599TIP3 H287372 3.866 11.282 4.399 -1.9950 2.1811 -0.0889 43600TIP3 OH287373 7.517 10.707 13.458 -0.2593 0.2934 0.0850 43600TIP3 H187374 7.572 10.772 13.501 0.7134 -0.3205 -0.1935 43600TIP3 H287375 7.428 10.736 13.474 0.1503 1.5115 0.2409 43601TIP3 OH287376 9.663 5.571 3.429 -0.2904 0.2707 -0.1847 43601TIP3 H187377 9.594 5.566 3.364 0.6954 1.1225 -1.3399 43601TIP3 H287378 9.708 5.487 3.422 -0.4304 0.2062 -0.3183 43602TIP3 OH287379 0.375 1.436 3.845 -0.3764 0.1802 0.1019 43602TIP3 H187380 0.454 1.489 3.854 0.9234 -1.8644 1.6932 43602TIP3 H287381 0.392 1.383 3.767 -0.8313 0.7247 -0.3757 43603TIP3 OH287382 10.349 3.133 3.484 -0.6410 -0.1092 -0.2164 43603TIP3 H187383 10.412 3.129 3.556 -0.2281 -1.1152 -0.6138 43603TIP3 H287384 10.396 3.097 3.409 -1.7674 -1.1875 -0.4468 43604TIP3 OH287385 5.000 6.078 4.307 -0.2521 -0.2124 0.1451 43604TIP3 H187386 5.008 6.118 4.221 -1.0531 -1.5443 -0.5814 43604TIP3 H287387 4.950 6.141 4.359 -0.8219 0.0745 -0.7279 43605TIP3 OH287388 3.811 9.017 11.734 0.4620 -0.5223 0.2109 43605TIP3 H187389 3.790 8.953 11.803 -0.2634 -0.7242 -0.1917 43605TIP3 H287390 3.727 9.038 11.694 0.5440 1.4885 1.0095 43606TIP3 OH287391 8.072 10.013 1.231 -0.4076 -0.2325 0.1682 43606TIP3 H187392 7.991 9.964 1.228 -1.0808 0.8517 0.0551 43606TIP3 H287393 8.094 10.029 1.139 -0.0907 -0.4813 0.1987 43607TIP3 OH287394 8.645 0.874 2.292 -0.2389 -0.1144 -0.0926 43607TIP3 H187395 8.613 0.931 2.222 -0.0048 -0.1235 -0.2064 43607TIP3 H287396 8.740 0.884 2.290 -0.1696 -0.8427 -0.3872 43608TIP3 OH287397 6.122 10.910 2.843 0.0733 -0.3300 0.2007 43608TIP3 H187398 6.107 10.822 2.877 -2.3974 0.0096 0.1618 43608TIP3 H287399 6.035 10.950 2.842 0.8063 1.3759 -1.8138 43609TIP3 OH287400 10.073 6.825 3.205 -0.0389 0.2949 0.1732 43609TIP3 H187401 10.123 6.814 3.124 1.4243 0.4875 1.0084 43609TIP3 H287402 10.072 6.738 3.244 -0.9312 0.1566 -0.1504 43610TIP3 OH287403 9.013 1.045 4.312 0.6293 0.0083 0.3804 43610TIP3 H187404 9.090 0.990 4.327 -1.0594 -2.6799 -0.1056 43610TIP3 H287405 9.041 1.109 4.247 1.9613 -2.1897 -1.3509 43611TIP3 OH287406 4.560 11.376 4.538 -0.0353 -0.1279 -0.4000 43611TIP3 H187407 4.553 11.286 4.570 0.4270 0.2299 0.7586 43611TIP3 H287408 4.628 11.416 4.593 0.2492 0.7412 -1.3426 43612TIP3 OH287409 4.917 6.512 9.414 -0.3576 0.5880 0.2546 43612TIP3 H187410 4.916 6.592 9.362 -0.2345 -0.0638 -0.7854 43612TIP3 H287411 5.006 6.506 9.447 -0.9746 2.1162 2.3642 43613TIP3 OH287412 6.192 4.689 0.006 0.3696 -0.1274 -0.1499 43613TIP3 H187413 6.109 4.642 0.000 -0.7144 1.6361 0.2447 43613TIP3 H287414 6.248 4.631 0.058 -1.2479 -0.5588 1.2340 43614TIP3 OH287415 5.285 10.622 12.285 -0.0606 0.2629 -0.6104 43614TIP3 H187416 5.302 10.594 12.195 -0.8605 -1.7968 -0.1815 43614TIP3 H287417 5.360 10.675 12.308 -0.2825 1.6580 -2.7909 43615TIP3 OH287418 5.688 10.950 3.201 0.0661 -0.6134 0.1932 43615TIP3 H187419 5.670 10.933 3.294 -0.9571 1.1431 0.3726 43615TIP3 H287420 5.662 11.042 3.189 -2.8286 -1.6212 -2.5382 43616TIP3 OH287421 1.256 1.794 2.926 -0.0368 -0.1881 0.3405 43616TIP3 H187422 1.296 1.721 2.878 -0.8942 -0.5909 0.2105 43616TIP3 H287423 1.174 1.811 2.879 0.2909 1.0696 0.1910 43617TIP3 OH287424 1.151 5.035 2.743 0.0417 0.3577 -0.4683 43617TIP3 H187425 1.215 5.050 2.673 0.7441 -0.1807 0.0428 43617TIP3 H287426 1.085 4.978 2.703 0.4888 -0.0270 -0.6658 43618TIP3 OH287427 8.170 9.318 3.989 -0.5506 0.6299 -0.7848 43618TIP3 H187428 8.081 9.283 3.981 0.3563 -1.8476 -0.9164 43618TIP3 H287429 8.159 9.400 4.038 -2.7597 -0.2155 0.2742 43619TIP3 OH287430 6.685 4.829 3.916 0.2187 0.5437 -0.0287 43619TIP3 H187431 6.713 4.761 3.978 -1.1225 0.6498 0.7452 43619TIP3 H287432 6.603 4.795 3.879 -0.0673 1.4025 -0.2072 43620TIP3 OH287433 5.275 8.456 2.550 -0.3138 0.2561 0.0918 43620TIP3 H187434 5.215 8.478 2.621 -1.1683 0.0071 -0.5370 43620TIP3 H287435 5.219 8.420 2.482 0.7468 -1.6745 0.1791 43621TIP3 OH287436 11.465 9.938 11.945 0.2890 0.0207 -0.5011 43621TIP3 H187437 11.458 9.951 12.040 1.1302 1.2717 -0.5822 43621TIP3 H287438 11.484 9.845 11.935 -1.9586 -0.5965 0.4134 43622TIP3 OH287439 9.394 0.774 3.225 -0.1222 0.2545 -0.3684 43622TIP3 H187440 9.394 0.744 3.316 1.1300 -2.6411 -1.2044 43622TIP3 H287441 9.479 0.817 3.214 -0.1518 0.3469 -0.2365 43623TIP3 OH287442 8.747 10.348 1.980 -0.0458 0.8803 -0.6378 43623TIP3 H187443 8.754 10.253 1.983 -1.3939 0.7950 1.2038 43623TIP3 H287444 8.686 10.365 1.907 -1.5478 0.1655 0.3990 43624TIP3 OH287445 7.456 7.693 1.186 -0.6231 0.1091 0.2892 43624TIP3 H187446 7.483 7.621 1.244 1.1955 1.4028 1.1454 43624TIP3 H287447 7.364 7.674 1.166 -0.9966 -1.0261 2.6656 43625TIP3 OH287448 4.689 10.995 4.013 0.2698 -0.3674 -0.1258 43625TIP3 H187449 4.637 10.953 4.081 -0.4131 -0.5288 -0.7333 43625TIP3 H287450 4.777 10.963 4.027 0.6085 1.2024 1.9887 43626TIP3 OH287451 7.385 0.242 9.633 0.3463 0.2586 0.2799 43626TIP3 H187452 7.450 0.303 9.668 1.3294 0.0110 -1.0232 43626TIP3 H287453 7.346 0.202 9.710 1.9670 0.2027 1.1256 43627TIP3 OH287454 2.879 3.874 2.909 -0.1422 0.3725 0.0749 43627TIP3 H187455 2.799 3.926 2.915 1.0066 2.2755 -0.3342 43627TIP3 H287456 2.858 3.806 2.845 -1.4967 0.7121 0.1316 43628TIP3 OH287457 4.517 2.129 4.011 0.6068 0.1154 -0.2801 43628TIP3 H187458 4.448 2.178 4.056 -0.2600 0.1383 -1.5703 43628TIP3 H287459 4.527 2.174 3.927 1.0318 -0.8802 -0.7826 43629TIP3 OH287460 2.203 9.039 0.486 -0.8946 -0.2098 0.6075 43629TIP3 H187461 2.276 8.979 0.502 1.0993 1.9807 0.2335 43629TIP3 H287462 2.145 8.991 0.427 1.4919 -1.1924 -1.1163 43630TIP3 OH287463 2.380 5.111 2.884 -0.2382 0.5947 0.2494 43630TIP3 H187464 2.456 5.156 2.921 -0.3009 0.4938 0.4993 43630TIP3 H287465 2.365 5.155 2.800 1.5376 -0.8712 -0.9397 43631TIP3 OH287466 2.144 6.446 0.948 -0.2556 -0.1790 -0.2542 43631TIP3 H187467 2.098 6.497 1.015 0.9496 0.6397 -0.0205 43631TIP3 H287468 2.106 6.359 0.954 -2.1595 0.5851 -0.4395 43632TIP3 OH287469 2.477 10.639 4.991 0.5087 0.0835 0.2953 43632TIP3 H187470 2.424 10.706 5.036 2.2682 1.2217 0.7833 43632TIP3 H287471 2.522 10.594 5.061 -0.2239 -1.2772 -0.0806 43633TIP3 OH287472 10.193 7.184 0.254 0.1794 0.3273 0.2799 43633TIP3 H187473 10.147 7.268 0.254 -0.9835 -0.2039 2.4962 43633TIP3 H287474 10.283 7.206 0.279 0.3359 1.0534 -0.8398 43634TIP3 OH287475 6.293 10.413 1.137 0.0228 -0.2310 1.3154 43634TIP3 H187476 6.387 10.395 1.138 -0.0586 -0.7308 0.5539 43634TIP3 H287477 6.279 10.466 1.216 1.1169 0.7787 0.8622 43635TIP3 OH287478 6.733 9.493 13.047 -0.5634 0.6259 0.4255 43635TIP3 H187479 6.762 9.406 13.074 -0.7047 0.6832 0.7707 43635TIP3 H287480 6.661 9.514 13.107 -1.2174 0.5456 -0.3091 43636TIP3 OH287481 1.677 6.816 2.199 -0.1339 -0.2296 -0.2455 43636TIP3 H187482 1.668 6.909 2.178 1.1860 -0.0530 -0.1640 43636TIP3 H287483 1.768 6.808 2.230 -0.9674 -1.0860 2.1902 43637TIP3 OH287484 11.635 7.602 12.268 -0.3246 -0.0844 -0.5222 43637TIP3 H187485 11.609 7.561 12.351 -0.0241 -0.8270 -0.7862 43637TIP3 H287486 11.573 7.674 12.257 -1.9909 -1.5041 -0.8957 43638TIP3 OH287487 4.230 8.499 0.815 0.2028 -0.1688 0.5852 43638TIP3 H187488 4.257 8.559 0.745 -0.5522 0.6392 0.9560 43638TIP3 H287489 4.309 8.450 0.837 0.9591 1.0020 0.5625 43639TIP3 OH287490 10.960 0.585 13.258 -0.3815 -0.0234 0.4917 43639TIP3 H187491 10.930 0.513 13.313 -0.5299 -0.3855 -0.0488 43639TIP3 H287492 10.880 0.619 13.217 -0.1518 -0.5391 -0.4209 43640TIP3 OH287493 0.966 5.671 3.103 0.2115 -0.6598 -0.1667 43640TIP3 H187494 0.919 5.589 3.093 0.8580 -1.3367 1.9023 43640TIP3 H287495 0.913 5.721 3.166 1.0654 -0.5178 0.4548 43641TIP3 OH287496 7.045 5.108 0.411 0.3708 -1.0246 0.1518 43641TIP3 H187497 7.001 5.158 0.342 -0.0271 0.1473 1.2185 43641TIP3 H287498 7.006 5.021 0.406 -1.5335 -0.2468 0.5478 43642TIP3 OH287499 0.919 9.897 0.150 0.1723 -0.7564 0.1596 43642TIP3 H187500 0.947 9.943 0.071 0.5127 0.0398 0.7212 43642TIP3 H287501 0.963 9.944 0.221 -2.3818 0.4316 1.0951 43643TIP3 OH287502 6.820 10.094 2.714 0.7177 0.1572 -0.5006 43643TIP3 H187503 6.755 10.143 2.664 1.8405 3.2179 0.8174 43643TIP3 H287504 6.769 10.047 2.780 -0.5290 -1.8599 -2.7430 43644TIP3 OH287505 0.168 7.783 12.872 -0.1003 0.6645 -0.2759 43644TIP3 H187506 0.134 7.812 12.956 -1.2745 0.7158 -0.7502 43644TIP3 H287507 0.099 7.804 12.809 1.5238 2.3864 -1.5771 43645TIP3 OH287508 6.249 2.276 2.937 -0.3290 1.0432 0.4947 43645TIP3 H187509 6.337 2.312 2.923 0.2819 -0.6224 -0.2303 43645TIP3 H287510 6.256 2.229 3.020 -0.4095 0.5611 0.2303 43646TIP3 OH287511 3.905 8.415 1.926 0.1855 -0.1191 -0.1189 43646TIP3 H187512 3.926 8.328 1.959 -1.2572 -0.1906 0.6931 43646TIP3 H287513 3.916 8.408 1.831 1.0541 -0.8901 0.0275 43647TIP3 OH287514 5.202 9.938 2.392 0.3243 -0.7102 -0.2512 43647TIP3 H187515 5.248 9.954 2.309 1.2247 -0.9215 0.1937 43647TIP3 H287516 5.272 9.933 2.457 -0.4784 1.5396 0.8789 43648TIP3 OH287517 5.930 4.297 12.741 0.5473 0.0275 0.4016 43648TIP3 H187518 5.839 4.304 12.768 0.5942 0.8858 0.3827 43648TIP3 H287519 5.927 4.303 12.645 0.6808 1.0171 0.4432 43649TIP3 OH287520 7.130 3.208 1.550 0.2492 -0.0170 0.1583 43649TIP3 H187521 7.045 3.247 1.570 -0.2851 -0.1232 -1.6708 43649TIP3 H287522 7.110 3.142 1.483 1.8349 0.2993 -0.6640 43650TIP3 OH287523 4.379 9.418 1.421 -0.4671 -0.7573 0.3322 43650TIP3 H187524 4.322 9.381 1.353 -0.1546 -0.5244 -0.0534 43650TIP3 H287525 4.320 9.433 1.495 -0.9027 -0.5477 -0.0556 43651TIP3 OH287526 4.268 11.627 13.129 0.0359 -0.2794 0.8141 43651TIP3 H187527 4.294 11.591 13.214 2.1824 -0.2867 0.2241 43651TIP3 H287528 4.234 11.551 13.081 1.7887 -0.9894 0.6031 43652TIP3 OH287529 10.461 0.759 13.232 -0.1332 0.3360 0.0657 43652TIP3 H187530 10.471 0.854 13.229 -2.4871 0.6128 -0.8458 43652TIP3 H287531 10.458 0.732 13.141 2.1273 -0.8787 0.2898 43653TIP3 OH287532 7.672 0.727 12.786 0.7299 -0.4459 0.3046 43653TIP3 H187533 7.767 0.733 12.784 0.8152 -1.3368 0.9892 43653TIP3 H287534 7.651 0.701 12.876 -0.3334 1.9964 0.8333 43654TIP3 OH287535 10.374 1.491 1.008 0.3273 -0.0172 -0.2787 43654TIP3 H187536 10.345 1.562 1.065 2.7038 0.1577 0.8526 43654TIP3 H287537 10.353 1.411 1.057 -0.8834 -0.0619 -0.8302 43655TIP3 OH287538 10.364 6.750 2.525 -0.3838 0.0863 -0.6326 43655TIP3 H187539 10.360 6.795 2.440 -0.5845 0.6201 -0.3422 43655TIP3 H287540 10.295 6.683 2.519 0.2029 -0.4906 -1.2286 43656TIP3 OH287541 4.547 6.955 12.946 0.7087 -0.4095 -0.0429 43656TIP3 H187542 4.569 6.958 13.039 -1.1165 -1.8021 0.4833 43656TIP3 H287543 4.474 6.894 12.940 0.2314 0.2788 -2.2952 43657TIP3 OH287544 8.405 7.058 4.200 0.2554 0.1104 -0.2858 43657TIP3 H187545 8.471 7.037 4.134 -0.2798 -0.7679 -0.5662 43657TIP3 H287546 8.370 7.143 4.173 2.4608 1.4635 0.8515 43658TIP3 OH287547 8.538 5.247 9.951 -0.3177 0.1342 -0.0103 43658TIP3 H187548 8.619 5.198 9.938 -0.6139 -0.4037 0.1210 43658TIP3 H287549 8.564 5.322 10.006 -0.4052 -1.6353 2.6286 43659TIP3 OH287550 9.537 6.118 12.285 -0.3476 -0.0325 0.0536 43659TIP3 H187551 9.559 6.080 12.370 0.4481 -0.5206 -0.3581 43659TIP3 H287552 9.621 6.138 12.245 -0.7042 -0.0736 -0.7389 43660TIP3 OH287553 9.079 0.480 3.814 0.2908 0.2736 0.1889 43660TIP3 H187554 9.002 0.460 3.867 0.5146 -1.5564 -0.1093 43660TIP3 H287555 9.145 0.508 3.877 0.4949 -1.6883 0.9429 43661TIP3 OH287556 0.019 1.588 2.471 -0.1382 0.4000 0.3196 43661TIP3 H187557 0.112 1.572 2.480 -0.3572 -0.7731 0.6514 43661TIP3 H287558 -0.020 1.547 2.548 -1.0036 0.1387 -0.2428 43662TIP3 OH287559 0.729 0.455 0.564 -0.2352 0.1354 -0.1441 43662TIP3 H187560 0.701 0.518 0.497 -0.7586 1.7193 1.5013 43662TIP3 H287561 0.751 0.376 0.514 -1.5323 0.9239 -2.0884 43663TIP3 OH287562 0.593 8.574 13.401 -0.2937 -0.5852 0.2188 43663TIP3 H187563 0.655 8.534 13.463 -1.2089 -0.1546 1.4458 43663TIP3 H287564 0.565 8.501 13.345 -0.1589 -1.1872 0.9145 43664TIP3 OH287565 5.479 0.718 2.718 -0.3854 -0.6928 -0.2802 43664TIP3 H187566 5.391 0.687 2.695 -0.0004 -1.8636 -0.2782 43664TIP3 H287567 5.518 0.645 2.766 0.3278 0.1047 0.3742 43665TIP3 OH287568 6.370 5.476 11.339 0.4430 0.6583 0.6496 43665TIP3 H187569 6.293 5.533 11.346 -0.9664 -1.1770 0.7284 43665TIP3 H287570 6.419 5.492 11.420 -1.6704 -0.5947 2.2894 43666TIP3 OH287571 9.019 1.371 3.913 -0.2090 0.4210 0.0164 43666TIP3 H187572 8.964 1.431 3.964 -0.0539 -0.0138 0.7191 43666TIP3 H287573 9.086 1.427 3.874 -0.8917 0.8942 -0.4991 43667TIP3 OH287574 9.944 6.584 12.441 0.3172 0.1674 0.1123 43667TIP3 H187575 9.875 6.557 12.380 1.3797 0.7845 -1.4172 43667TIP3 H287576 9.987 6.502 12.465 -0.9099 -0.2237 1.0742 43668TIP3 OH287577 6.039 9.028 4.057 -0.1743 -0.3387 0.2499 43668TIP3 H187578 5.958 9.055 4.014 -0.7791 -1.2068 0.8079 43668TIP3 H287579 6.087 9.110 4.071 -0.1429 0.0079 -1.6613 43669TIP3 OH287580 6.721 8.930 11.698 0.4402 0.5752 -0.4722 43669TIP3 H187581 6.651 8.941 11.763 1.2458 -1.3563 0.8039 43669TIP3 H287582 6.790 8.990 11.727 1.2601 -1.0812 1.2319 43670TIP3 OH287583 3.846 4.881 11.383 -0.0182 -0.0454 -0.7886 43670TIP3 H187584 3.914 4.924 11.437 0.4312 -2.0892 0.3770 43670TIP3 H287585 3.805 4.953 11.335 0.7543 1.6833 0.9765 43671TIP3 OH287586 10.770 0.913 3.778 -0.2588 0.0144 -0.4846 43671TIP3 H187587 10.688 0.889 3.820 1.0180 -0.9010 1.6804 43671TIP3 H287588 10.828 0.936 3.850 1.1796 1.4007 -1.9909 43672TIP3 OH287589 6.147 10.441 4.771 -0.0132 -0.1203 -0.1617 43672TIP3 H187590 6.224 10.466 4.719 -1.2419 -0.7453 -2.4142 43672TIP3 H287591 6.118 10.523 4.811 2.2902 -0.0171 1.5195 43673TIP3 OH287592 9.173 10.892 12.327 0.2362 -0.0438 0.3802 43673TIP3 H187593 9.218 10.826 12.380 -0.6723 0.5609 1.9628 43673TIP3 H287594 9.085 10.898 12.365 0.0275 1.4543 -0.2691 43674TIP3 OH287595 9.662 5.494 4.035 0.2343 0.0194 -0.2109 43674TIP3 H187596 9.751 5.508 4.068 -0.0026 -2.3020 1.7213 43674TIP3 H287597 9.673 5.483 3.940 1.8834 0.6448 -0.1162 43675TIP3 OH287598 0.406 9.714 3.902 -0.0649 0.4679 0.8484 43675TIP3 H187599 0.495 9.680 3.910 0.0743 0.6994 0.3520 43675TIP3 H287600 0.360 9.682 3.980 0.2555 -0.2527 0.7442 43676TIP3 OH287601 4.014 5.476 0.920 -0.4712 -0.4465 0.1268 43676TIP3 H187602 4.074 5.533 0.968 2.3227 -1.7662 -1.5014 43676TIP3 H287603 3.955 5.441 0.987 1.2053 0.2030 2.0388 43677TIP3 OH287604 9.211 4.133 1.658 0.0715 0.0343 -0.5426 43677TIP3 H187605 9.221 4.175 1.572 0.3445 1.1985 0.0357 43677TIP3 H287606 9.118 4.112 1.664 -0.0210 0.3098 -0.9618 43678TIP3 OH287607 10.078 10.160 13.261 0.3262 -0.3370 -0.0506 43678TIP3 H187608 10.054 10.235 13.207 1.1727 0.7943 1.0927 43678TIP3 H287609 9.999 10.141 13.312 -0.0327 -0.5246 -0.6638 43679TIP3 OH287610 10.574 9.177 2.978 -0.2857 -0.0305 -0.5435 43679TIP3 H187611 10.642 9.183 3.046 -1.7942 -1.9365 1.2836 43679TIP3 H287612 10.593 9.094 2.934 -0.7719 -0.0041 -0.8018 43680TIP3 OH287613 0.256 2.333 4.016 0.8545 -0.7390 -0.2257 43680TIP3 H187614 0.171 2.290 4.026 0.4987 -0.7500 -2.6722 43680TIP3 H287615 0.291 2.339 4.105 -2.3305 0.5937 1.0764 43681TIP3 OH287616 10.961 3.249 4.751 0.3546 0.5946 0.6672 43681TIP3 H187617 10.884 3.217 4.797 1.1838 0.1298 1.7670 43681TIP3 H287618 10.953 3.344 4.753 0.1473 0.5672 1.3778 43682TIP3 OH287619 7.017 11.292 12.975 -0.8038 -0.5988 -0.2000 43682TIP3 H187620 6.953 11.221 12.966 1.2319 -2.4286 -1.5047 43682TIP3 H287621 7.084 11.256 13.032 0.5754 0.0292 -1.3623 43683TIP3 OH287622 9.309 10.928 13.447 -0.2334 -0.2118 0.0856 43683TIP3 H187623 9.285 10.985 13.373 2.3290 0.6116 -0.2332 43683TIP3 H287624 9.226 10.905 13.488 -1.5719 1.3876 -1.5497 43684TIP3 OH287625 3.202 1.077 11.146 0.7983 0.2124 0.0458 43684TIP3 H187626 3.284 1.027 11.136 0.5340 -0.9883 2.7388 43684TIP3 H287627 3.136 1.010 11.166 -0.4649 1.3209 -0.3215 43685TIP3 OH287628 7.052 7.406 13.403 -0.4495 -0.2951 0.2177 43685TIP3 H187629 7.066 7.446 13.490 -0.2033 -0.2434 0.1564 43685TIP3 H287630 7.087 7.471 13.342 0.2172 -0.7225 0.1313 43686TIP3 OH287631 1.265 8.780 3.430 0.0073 -0.6199 0.4537 43686TIP3 H187632 1.323 8.728 3.375 0.2674 -0.3653 0.4849 43686TIP3 H287633 1.182 8.733 3.429 0.4119 -1.3526 0.9655 43687TIP3 OH287634 4.501 9.085 3.978 -0.0914 0.0577 0.1153 43687TIP3 H187635 4.424 9.037 4.008 -0.1086 1.3938 2.4554 43687TIP3 H287636 4.476 9.177 3.984 1.3089 0.4859 -0.1635 43688TIP3 OH287637 8.302 10.514 2.503 -0.2307 0.1235 0.0447 43688TIP3 H187638 8.370 10.568 2.464 1.6038 -2.1369 -0.0845 43688TIP3 H287639 8.310 10.529 2.598 1.4090 -1.0700 0.1463 43689TIP3 OH287640 5.568 4.589 3.976 -0.1394 0.3663 0.1855 43689TIP3 H187641 5.628 4.643 4.028 2.1893 0.8495 -2.7651 43689TIP3 H287642 5.605 4.501 3.979 -1.1586 -0.0534 0.9617 43690TIP3 OH287643 6.910 10.763 2.608 0.8560 -0.1210 0.5106 43690TIP3 H187644 6.833 10.815 2.584 0.8602 -0.0101 0.7404 43690TIP3 H287645 6.933 10.716 2.528 -0.8050 -1.8762 0.9766 43691TIP3 OH287646 1.621 11.156 2.529 0.3003 0.2507 0.3187 43691TIP3 H187647 1.621 11.247 2.502 -0.0402 0.4321 0.9030 43691TIP3 H287648 1.532 11.141 2.563 0.7080 0.0462 1.3349 43692TIP3 OH287649 9.073 11.080 12.958 -0.3226 -0.4077 0.2866 43692TIP3 H187650 9.115 11.006 12.913 -1.1966 0.0504 -1.3600 43692TIP3 H287651 8.981 11.054 12.966 -0.2676 -0.2884 1.4568 43693TIP3 OH287652 0.937 1.747 2.532 -0.0295 -0.3342 0.3513 43693TIP3 H187653 1.019 1.740 2.582 1.5951 1.7923 -1.7385 43693TIP3 H287654 0.897 1.828 2.564 -1.5263 -1.4746 1.5105 43694TIP3 OH287655 11.011 11.356 11.630 0.5956 0.0938 0.0468 43694TIP3 H187656 11.033 11.286 11.692 0.9060 0.5274 0.4284 43694TIP3 H287657 11.080 11.421 11.642 -1.0618 1.6570 1.5228 43695TIP3 OH287658 8.444 3.967 10.645 0.3978 0.5356 0.6834 43695TIP3 H187659 8.524 4.014 10.619 0.2117 0.3926 -0.1781 43695TIP3 H287660 8.375 4.004 10.591 0.1331 -0.3048 0.4224 43696TIP3 OH287661 0.649 4.171 13.593 0.2559 0.4774 -0.1139 43696TIP3 H187662 0.591 4.111 13.546 0.2605 1.2208 -1.0973 43696TIP3 H287663 0.700 4.214 13.525 2.8523 -1.0074 0.7846 43697TIP3 OH287664 7.677 7.575 12.748 -0.5876 -0.0295 -0.3545 43697TIP3 H187665 7.746 7.608 12.691 1.2856 0.4091 2.0196 43697TIP3 H287666 7.654 7.489 12.711 3.3371 -1.5506 0.2997 43698TIP3 OH287667 8.652 11.018 13.478 0.4994 0.0579 -0.0266 43698TIP3 H187668 8.689 11.105 13.490 -2.5141 1.4830 -0.1108 43698TIP3 H287669 8.561 11.034 13.455 0.5607 -3.0712 -3.2990 43699TIP3 OH287670 1.251 4.870 3.940 -0.3273 -0.3901 -0.1580 43699TIP3 H187671 1.337 4.830 3.952 -0.4191 -0.5124 0.1153 43699TIP3 H287672 1.246 4.936 4.009 -0.6885 -0.7926 0.2091 43700TIP3 OH287673 10.372 2.754 2.145 -0.8363 0.0125 0.0814 43700TIP3 H187674 10.307 2.797 2.090 -0.3696 1.3919 0.5432 43700TIP3 H287675 10.455 2.796 2.121 0.2437 -2.8856 -1.7257 43701TIP3 OH287676 6.727 8.705 3.539 0.1527 -0.1937 -0.9211 43701TIP3 H187677 6.785 8.737 3.608 -0.4675 1.6666 -1.2189 43701TIP3 H287678 6.648 8.677 3.584 0.0896 0.1800 -0.8032 43702TIP3 OH287679 3.872 3.226 0.967 0.3813 -0.2141 -0.5977 43702TIP3 H187680 3.957 3.184 0.981 0.5274 0.2316 -0.1175 43702TIP3 H287681 3.838 3.240 1.056 0.2621 0.5339 -0.7587 43703TIP3 OH287682 2.009 10.992 3.856 0.3690 0.0831 -0.2930 43703TIP3 H187683 1.917 10.999 3.831 0.5619 0.0131 -1.0386 43703TIP3 H287684 2.013 11.029 3.944 -0.2234 0.9077 -0.6015 43704TIP3 OH287685 2.958 2.097 2.085 -0.1201 0.5079 0.9056 43704TIP3 H187686 3.027 2.157 2.057 0.5989 -0.4387 0.6006 43704TIP3 H287687 2.942 2.121 2.176 -0.2355 1.5142 0.6373 43705TIP3 OH287688 6.627 0.435 0.466 0.6759 0.1878 -0.2454 43705TIP3 H187689 6.657 0.480 0.387 -0.3966 -0.1558 -0.8833 43705TIP3 H287690 6.629 0.342 0.442 1.9293 -0.0532 0.7153 43706TIP3 OH287691 10.875 0.713 11.707 -0.3282 -0.1458 0.3290 43706TIP3 H187692 10.891 0.642 11.644 3.4178 0.1606 0.7198 43706TIP3 H287693 10.822 0.776 11.658 -0.7547 -1.5863 -1.1994 43707TIP3 OH287694 10.368 9.702 2.321 0.5549 0.3283 -0.0653 43707TIP3 H187695 10.352 9.609 2.338 1.9764 -0.0909 -0.8707 43707TIP3 H287696 10.281 9.742 2.321 -0.1740 -1.2009 -0.8300 43708TIP3 OH287697 0.978 8.643 4.284 0.2091 0.1713 0.6451 43708TIP3 H187698 0.960 8.690 4.365 -3.7585 -0.0882 0.1341 43708TIP3 H287699 0.918 8.682 4.220 0.6043 -2.0340 -1.1994 43709TIP3 OH287700 2.356 6.595 4.381 -0.3123 0.5212 -0.0719 43709TIP3 H187701 2.290 6.538 4.341 -0.2625 -0.5501 1.3150 43709TIP3 H287702 2.314 6.630 4.459 0.3508 0.7783 0.1752 43710TIP3 OH287703 6.717 8.985 12.047 -0.6081 -0.0180 0.2618 43710TIP3 H187704 6.717 8.889 12.040 -2.0732 -0.0875 0.8340 43710TIP3 H287705 6.795 9.005 12.097 0.3629 -0.8105 -0.8630 43711TIP3 OH287706 11.035 5.604 3.768 0.2578 0.0563 -0.1105 43711TIP3 H187707 11.088 5.523 3.764 0.3368 -0.0904 2.3946 43711TIP3 H287708 10.962 5.587 3.709 1.4853 -0.8893 -1.4481 43712TIP3 OH287709 11.532 7.482 3.212 0.7214 0.2602 -0.1363 43712TIP3 H187710 11.582 7.529 3.144 -1.6478 0.2819 -1.9931 43712TIP3 H287711 11.549 7.390 3.194 3.3789 0.2345 1.9466 43713TIP3 OH287712 4.125 6.768 4.340 -0.4901 0.2583 0.2438 43713TIP3 H187713 4.169 6.820 4.273 -2.1884 -0.2860 -1.3823 43713TIP3 H287714 4.146 6.813 4.422 1.4277 1.1020 -0.6446 43714TIP3 OH287715 8.063 9.305 4.704 -0.6781 0.8653 0.8451 43714TIP3 H187716 8.051 9.392 4.744 0.9584 1.3040 0.4421 43714TIP3 H287717 8.098 9.251 4.775 1.0796 1.3307 0.3824 43715TIP3 OH287718 6.990 11.406 11.418 0.4117 -0.6732 0.2460 43715TIP3 H187719 6.999 11.321 11.460 -1.4451 -2.0969 -1.9743 43715TIP3 H287720 7.060 11.409 11.354 2.3031 0.8502 2.2239 43716TIP3 OH287721 3.794 7.511 0.933 0.8561 -0.7067 -0.3878 43716TIP3 H187722 3.745 7.582 0.892 -1.5952 -1.2657 1.3502 43716TIP3 H287723 3.878 7.550 0.957 -0.2381 1.5029 0.1043 43717TIP3 OH287724 9.540 7.185 1.596 -0.1083 0.2898 0.6750 43717TIP3 H187725 9.621 7.222 1.561 1.0288 -0.5547 2.2406 43717TIP3 H287726 9.520 7.241 1.672 -0.4686 -0.0619 0.8410 43718TIP3 OH287727 2.120 4.087 1.099 0.6510 0.9140 -0.6192 43718TIP3 H187728 2.185 4.157 1.097 0.7797 0.8187 0.0468 43718TIP3 H287729 2.043 4.124 1.056 0.5656 1.6254 0.1165 43719TIP3 OH287730 9.746 10.147 4.118 0.0027 0.7769 -0.6263 43719TIP3 H187731 9.822 10.089 4.122 0.7509 1.6882 -1.2334 43719TIP3 H287732 9.724 10.164 4.209 0.1565 0.0322 -0.4461 43720TIP3 OH287733 11.552 1.245 1.214 -0.0857 0.7486 -0.5079 43720TIP3 H187734 11.463 1.251 1.249 -0.6441 -1.0969 -1.5029 43720TIP3 H287735 11.597 1.183 1.272 0.0170 0.3139 -1.0488 43721TIP3 OH287736 8.613 9.923 4.356 0.5937 -0.2603 0.2140 43721TIP3 H187737 8.643 10.010 4.329 0.1946 -0.0443 0.4563 43721TIP3 H287738 8.667 9.901 4.431 0.1348 0.1409 0.6676 43722TIP3 OH287739 7.034 10.788 1.291 0.1777 0.1913 -0.0898 43722TIP3 H187740 7.013 10.722 1.225 0.0478 -1.3971 1.4578 43722TIP3 H287741 6.988 10.758 1.370 0.0056 2.2279 0.6417 43723TIP3 OH287742 6.080 1.578 2.602 -0.8511 0.4546 0.2872 43723TIP3 H187743 6.141 1.520 2.648 0.5809 1.6429 -0.0267 43723TIP3 H287744 6.024 1.613 2.671 0.8549 1.7183 1.1209 43724TIP3 OH287745 7.721 2.209 3.181 -0.0037 0.1876 0.1706 43724TIP3 H187746 7.805 2.166 3.197 0.8694 1.8840 0.3264 43724TIP3 H287747 7.744 2.289 3.134 -1.5395 0.6997 0.2604 43725TIP3 OH287748 4.980 1.326 4.186 -0.9092 0.5238 0.6413 43725TIP3 H187749 4.946 1.236 4.182 0.4853 0.0021 -1.4451 43725TIP3 H287750 5.029 1.330 4.268 -0.6234 -0.7867 0.5539 43726TIP3 OH287751 7.074 10.743 3.515 -0.3993 -0.1644 0.4991 43726TIP3 H187752 7.102 10.673 3.456 0.1562 0.8600 -0.4840 43726TIP3 H287753 7.075 10.822 3.461 -4.9291 0.0971 0.3523 43727TIP3 OH287754 10.142 7.819 4.215 0.2881 0.2686 -0.4635 43727TIP3 H187755 10.149 7.752 4.283 0.2635 0.7655 0.0326 43727TIP3 H287756 10.227 7.815 4.170 1.4716 1.8816 1.4468 43728TIP3 OH287757 2.438 5.899 2.713 0.5528 0.2347 -0.4264 43728TIP3 H187758 2.351 5.905 2.674 0.5071 -1.7348 -0.7152 43728TIP3 H287759 2.490 5.963 2.664 -0.9884 2.4852 0.6775 43729TIP3 OH287760 5.255 2.637 2.162 -0.2911 0.4306 -0.2311 43729TIP3 H187761 5.175 2.639 2.109 -1.3424 -1.7729 1.1061 43729TIP3 H287762 5.226 2.666 2.249 0.0461 -1.4577 0.5538 43730TIP3 OH287763 11.298 0.982 3.054 0.4700 -0.6084 0.7375 43730TIP3 H187764 11.271 1.004 3.143 -0.0783 -0.7482 0.6129 43730TIP3 H287765 11.347 0.901 3.063 -0.4811 -1.1910 0.7993 43731TIP3 OH287766 9.976 11.280 3.561 -0.3169 0.3057 0.0583 43731TIP3 H187767 10.006 11.223 3.491 -1.9492 0.0009 -0.4410 43731TIP3 H287768 9.959 11.364 3.518 -1.8510 -0.0374 -0.0622 43732TIP3 OH287769 2.681 4.597 3.933 0.2699 0.4126 0.5881 43732TIP3 H187770 2.704 4.688 3.949 2.1444 0.1674 -0.3985 43732TIP3 H287771 2.733 4.547 3.995 0.3705 -0.0492 0.1474 43733TIP3 OH287772 10.184 10.267 0.686 -0.2017 0.4698 0.5030 43733TIP3 H187773 10.274 10.249 0.715 0.1874 1.0092 -0.3403 43733TIP3 H287774 10.176 10.362 0.690 -0.3727 0.5063 -0.4522 43734TIP3 OH287775 3.102 2.885 2.232 -0.2816 -0.1142 0.3628 43734TIP3 H187776 3.015 2.903 2.195 0.1623 0.3452 -0.4942 43734TIP3 H287777 3.094 2.906 2.325 -0.8175 0.9162 0.0965 43735TIP3 OH287778 4.353 2.327 1.551 0.3429 0.3709 0.4180 43735TIP3 H187779 4.409 2.331 1.628 -1.2840 0.1071 1.6791 43735TIP3 H287780 4.281 2.269 1.577 -0.4810 0.6405 -1.1398 43736TIP3 OH287781 6.120 3.872 3.583 0.1485 -0.2969 0.1504 43736TIP3 H187782 6.215 3.881 3.590 0.3674 -1.7330 -0.5551 43736TIP3 H287783 6.106 3.778 3.569 -1.3494 -0.0613 -0.0963 43737TIP3 OH287784 6.124 9.318 2.861 0.3670 0.1493 0.3993 43737TIP3 H187785 6.088 9.235 2.830 -0.9268 1.2853 -1.3284 43737TIP3 H287786 6.215 9.318 2.831 -0.4279 0.5548 -2.2317 43738TIP3 OH287787 1.791 11.530 11.360 -0.3086 -0.0059 -0.1182 43738TIP3 H187788 1.704 11.532 11.321 -0.2851 2.1177 -0.2175 43738TIP3 H287789 1.851 11.532 11.285 -0.0997 -2.7000 -0.0916 43739TIP3 OH287790 7.761 9.989 4.150 -0.0205 -0.3348 0.2870 43739TIP3 H187791 7.792 9.937 4.224 0.9222 0.3794 0.4153 43739TIP3 H287792 7.768 9.930 4.075 1.5474 -0.2539 0.3382 43740TIP3 OH287793 8.575 8.491 3.566 0.1327 0.3066 0.0157 43740TIP3 H187794 8.647 8.511 3.506 0.8676 -0.4445 0.6062 43740TIP3 H287795 8.562 8.396 3.556 -0.0038 0.2438 0.7313 43741TIP3 OH287796 3.081 4.716 2.929 -0.1776 -0.5702 0.1731 43741TIP3 H187797 3.139 4.719 3.005 0.7394 0.7650 -0.5513 43741TIP3 H287798 3.023 4.642 2.947 0.5071 -0.7573 1.8085 43742TIP3 OH287799 11.151 11.078 13.470 0.1351 -0.1952 0.5163 43742TIP3 H187800 11.219 11.014 13.490 0.7177 0.1793 -0.2003 43742TIP3 H287801 11.073 11.026 13.451 1.1487 -0.8701 -2.2654 43743TIP3 OH287802 10.731 11.613 1.049 -0.0784 -0.4944 -0.1148 43743TIP3 H187803 10.755 11.559 1.125 0.6274 -0.5296 -0.3625 43743TIP3 H287804 10.813 11.647 1.016 -0.2501 -1.3562 -1.5240 43744TIP3 OH287805 0.543 11.460 2.762 0.1976 0.4078 -0.5697 43744TIP3 H187806 0.496 11.390 2.716 -0.1554 1.2506 -1.5044 43744TIP3 H287807 0.481 11.490 2.828 0.3417 -0.1318 -0.1767 43745TIP3 OH287808 10.744 2.617 11.921 0.4057 0.1709 0.4679 43745TIP3 H187809 10.727 2.584 12.009 -0.8243 -1.1284 -0.2123 43745TIP3 H287810 10.778 2.542 11.873 -1.8062 -0.0434 -0.9445 43746TIP3 OH287811 5.873 7.227 4.533 0.4304 0.5666 -0.8704 43746TIP3 H187812 5.832 7.159 4.587 -2.5833 1.5177 -1.7962 43746TIP3 H287813 5.915 7.285 4.597 -1.4094 0.6232 0.3799 43747TIP3 OH287814 4.299 0.929 9.604 -0.1983 -0.6841 0.0467 43747TIP3 H187815 4.214 0.910 9.565 -1.1027 0.1656 1.4786 43747TIP3 H287816 4.280 0.998 9.668 1.2233 -1.8096 1.7675 43748TIP3 OH287817 9.026 7.069 4.405 0.2644 0.2241 -0.5417 43748TIP3 H187818 9.055 7.136 4.467 -0.5837 -2.4658 3.0585 43748TIP3 H287819 8.945 7.104 4.368 1.0742 2.1253 -0.6536 43749TIP3 OH287820 8.373 1.571 4.494 0.5268 -1.1160 -0.1163 43749TIP3 H187821 8.344 1.481 4.481 -0.4951 -0.6894 -0.8979 43749TIP3 H287822 8.460 1.574 4.456 0.9804 -2.0018 0.7869 43750TIP3 OH287823 3.309 4.267 12.690 -0.3997 0.0838 0.6220 43750TIP3 H187824 3.227 4.226 12.719 -1.7056 0.7365 -1.8832 43750TIP3 H287825 3.291 4.360 12.692 0.9094 0.3468 1.6372 43751TIP3 OH287826 2.841 3.244 -0.033 0.1793 -0.1931 -0.2766 43751TIP3 H187827 2.794 3.198 0.037 0.7529 -2.0705 -1.0639 43751TIP3 H287828 2.868 3.327 0.007 -2.2362 0.2140 0.7335 43752TIP3 OH287829 11.525 1.737 4.832 0.0620 -0.0676 0.2329 43752TIP3 H187830 11.508 1.782 4.915 0.6311 -0.8136 0.7551 43752TIP3 H287831 11.619 1.747 4.818 0.4495 -2.1747 1.0112 43753TIP3 OH287832 0.394 11.524 2.210 0.0245 0.0589 0.0772 43753TIP3 H187833 0.350 11.556 2.131 -0.4330 1.8609 1.0189 43753TIP3 H287834 0.358 11.436 2.224 -0.9281 0.2777 -0.9174 43754TIP3 OH287835 2.122 1.032 12.570 -0.0060 -0.2743 -0.0683 43754TIP3 H187836 2.052 0.984 12.526 1.1205 -0.9306 -1.2088 43754TIP3 H287837 2.144 0.977 12.646 -0.4258 -0.2728 0.0588 43755TIP3 OH287838 2.469 10.666 2.360 -0.0861 0.0054 -0.1444 43755TIP3 H187839 2.520 10.595 2.321 -0.5721 -0.7562 0.5824 43755TIP3 H287840 2.388 10.668 2.310 0.3358 0.7268 -0.8182 43756TIP3 OH287841 1.391 11.495 4.427 -0.3371 0.2545 0.7399 43756TIP3 H187842 1.485 11.506 4.412 -0.2004 -0.3031 1.1397 43756TIP3 H287843 1.369 11.415 4.380 -0.6053 0.3739 0.6641 43757TIP3 OH287844 2.209 6.673 4.607 -0.2233 -0.3604 0.2487 43757TIP3 H187845 2.207 6.752 4.552 0.1694 -0.4224 0.1364 43757TIP3 H287846 2.118 6.644 4.611 -0.2463 -0.4087 -0.4570 43758TIP3 OH287847 7.541 11.243 3.236 0.8538 -0.2149 -0.2389 43758TIP3 H187848 7.558 11.169 3.295 -1.9424 0.6853 1.9286 43758TIP3 H287849 7.526 11.202 3.150 0.5947 -2.0622 0.6240 43759TIP3 OH287850 0.239 3.014 3.105 0.3102 0.4986 -0.7761 43759TIP3 H187851 0.145 3.014 3.122 0.1340 -0.8495 -1.5814 43759TIP3 H287852 0.252 2.938 3.048 2.3381 -1.2398 1.7795 43760TIP3 OH287853 6.757 3.008 2.440 -0.1166 -0.6495 -0.3346 43760TIP3 H187854 6.843 3.032 2.475 -0.9973 1.6527 0.4533 43760TIP3 H287855 6.744 3.067 2.366 -1.5926 0.0825 0.4613 43761TIP3 OH287856 0.638 2.685 13.193 -0.4786 -0.8582 -0.7710 43761TIP3 H187857 0.648 2.779 13.210 -1.1343 -1.1180 1.3108 43761TIP3 H287858 0.714 2.645 13.234 -0.3390 -1.2749 -1.4215 43762TIP3 OH287859 1.811 9.277 3.992 0.0699 1.0585 0.5263 43762TIP3 H187860 1.773 9.207 3.939 0.3358 0.1197 1.5268 43762TIP3 H287861 1.864 9.328 3.931 1.3401 -0.7028 0.0944 43763TIP3 OH287862 8.820 7.455 3.111 0.3931 0.1013 0.1422 43763TIP3 H187863 8.878 7.453 3.036 -0.0433 1.6895 -0.2703 43763TIP3 H287864 8.822 7.365 3.145 1.7986 -0.2642 -0.8148 43764TIP3 OH287865 5.013 10.081 3.937 -0.4791 0.3818 0.4162 43764TIP3 H187866 4.992 9.989 3.948 0.3711 0.3120 1.6892 43764TIP3 H287867 5.083 10.098 4.001 -2.3017 2.4816 2.0258 43765TIP3 OH287868 9.629 10.262 3.409 0.4323 0.0431 0.0197 43765TIP3 H187869 9.624 10.203 3.484 -1.7114 0.4598 0.2586 43765TIP3 H287870 9.626 10.350 3.446 -1.8219 0.2588 -0.5531 43766TIP3 OH287871 2.699 6.443 2.822 -0.1882 0.2225 0.2679 43766TIP3 H187872 2.758 6.369 2.832 0.3961 0.5195 -0.7629 43766TIP3 H287873 2.706 6.491 2.904 -0.0065 -0.4626 0.6563 43767TIP3 OH287874 0.080 11.538 4.700 0.3496 0.1545 0.2532 43767TIP3 H187875 0.081 11.482 4.777 1.4759 -0.7117 -0.3479 43767TIP3 H287876 0.135 11.612 4.723 -1.2496 1.1347 1.0981 43768TIP3 OH287877 3.611 7.622 1.499 0.1061 0.0811 -0.2191 43768TIP3 H187878 3.705 7.601 1.500 -0.2271 -1.5591 0.5928 43768TIP3 H287879 3.607 7.713 1.530 1.3896 -0.0284 0.3463 43769TIP3 OH287880 3.862 4.544 3.971 0.7207 0.0020 -0.6807 43769TIP3 H187881 3.835 4.491 3.896 0.4583 0.4760 -0.9210 43769TIP3 H287882 3.797 4.614 3.976 0.3093 -0.4381 0.4340 43770TIP3 OH287883 2.930 4.184 13.414 0.4065 -0.1053 0.8765 43770TIP3 H187884 2.860 4.236 13.454 0.0964 0.1948 -0.0385 43770TIP3 H287885 2.986 4.248 13.370 0.0798 -0.5200 -0.1752 43771TIP3 OH287886 0.510 9.161 4.469 0.3940 0.2098 0.2827 43771TIP3 H187887 0.518 9.193 4.559 0.3503 -0.3997 0.5074 43771TIP3 H287888 0.437 9.099 4.473 -0.4695 1.1460 -0.4485 43772TIP3 OH287889 2.974 8.649 3.587 0.2847 0.3606 0.0629 43772TIP3 H187890 3.024 8.573 3.616 -0.5720 0.9512 3.5243 43772TIP3 H287891 3.039 8.720 3.583 0.4358 0.2703 0.7367 43773TIP3 OH287892 10.137 1.757 4.826 -0.0917 0.1635 -0.5891 43773TIP3 H187893 10.199 1.804 4.882 0.0065 -0.7830 0.1333 43773TIP3 H287894 10.055 1.807 4.833 -0.6274 -0.9292 1.9368 43774TIP3 OH287895 2.276 9.314 0.467 -0.2300 -0.3846 -0.4032 43774TIP3 H187896 2.254 9.224 0.493 1.4468 -0.6525 0.2105 43774TIP3 H287897 2.279 9.362 0.550 -1.8784 0.4640 -0.7837 43775TIP3 OH287898 10.581 11.499 5.378 0.2998 -0.3011 0.5777 43775TIP3 H187899 10.591 11.564 5.447 0.3190 -1.1375 1.3761 43775TIP3 H287900 10.520 11.539 5.316 1.1033 0.8922 0.5240 43776TIP3 OH287901 0.472 7.483 1.494 0.5058 0.0627 0.2522 43776TIP3 H187902 0.382 7.505 1.518 1.0342 -0.5065 3.1143 43776TIP3 H287903 0.520 7.565 1.499 0.2703 0.2711 -0.7480 43777TIP3 OH287904 1.392 10.973 1.748 -0.4915 -0.5677 0.1223 43777TIP3 H187905 1.326 10.908 1.722 -1.5800 0.2029 0.8893 43777TIP3 H287906 1.442 10.929 1.816 0.2860 -1.4185 -0.9541 43778TIP3 OH287907 1.490 10.307 4.559 -0.3629 0.4835 0.0751 43778TIP3 H187908 1.524 10.291 4.647 -0.7338 -0.0711 0.1246 43778TIP3 H287909 1.535 10.386 4.529 1.0585 -0.2882 0.0867 43779TIP3 OH287910 7.374 8.217 2.238 0.6746 0.4568 -0.3922 43779TIP3 H187911 7.415 8.159 2.302 0.6796 -1.3724 -1.9402 43779TIP3 H287912 7.284 8.186 2.232 1.0850 -0.5500 -2.3997 43780TIP3 OH287913 5.666 3.086 3.847 -0.3087 -0.2392 -0.6491 43780TIP3 H187914 5.644 3.029 3.774 -0.1534 -1.8063 0.4916 43780TIP3 H287915 5.607 3.060 3.917 0.2758 0.4981 0.1378 43781TIP3 OH287916 1.394 7.768 1.890 -0.2553 0.2228 0.4371 43781TIP3 H187917 1.407 7.700 1.956 -2.7113 -0.7270 0.0545 43781TIP3 H287918 1.426 7.729 1.809 -1.1638 -0.2981 0.3171 43782TIP3 OH287919 5.832 9.921 13.448 0.0061 0.5960 -0.2546 43782TIP3 H187920 5.875 9.870 13.380 -0.0743 -1.3081 1.0272 43782TIP3 H287921 5.892 9.916 13.523 -0.3270 1.8487 0.1232 43783TIP3 OH287922 8.742 6.737 2.188 -0.2699 0.3011 -0.8714 43783TIP3 H187923 8.663 6.772 2.229 -0.5596 -2.4480 1.2230 43783TIP3 H287924 8.814 6.775 2.238 -0.4047 0.5492 -0.8645 11.62784 11.62784 13.58972